USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 439 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 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 HIS : no HD1:sc= 0 X(o=0,f=0.006) USER MOD Set 2.1: A 25 SER OG : rot -75:sc= 0.833 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.4 K(o=0.43,f=-0.17!) USER MOD Set 3.1: A 18 ASN : amide:sc= 0.0904 K(o=0.51,f=-0.3) USER MOD Set 3.2: A 22 TYR OH : rot 119:sc= 0.416 USER MOD Set 4.1: A 16 CYS SG : rot -65:sc= -5.78! USER MOD Set 4.2: A 19 CYS SG : rot -56:sc= 1.15 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0615 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -81:sc= 1.16 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.922 K(o=-0.92,f=-1.7) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -1.05 X(o=-1,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 89 N LEU A 7 4.302 7.644 -0.510 1.00 0.00 N ATOM 90 CA LEU A 7 3.640 6.473 -1.071 1.00 0.00 C ATOM 91 C LEU A 7 4.467 5.217 -0.824 1.00 0.00 C ATOM 92 O LEU A 7 4.014 4.285 -0.162 1.00 0.00 O ATOM 93 CB LEU A 7 3.408 6.661 -2.573 1.00 0.00 C ATOM 94 CG LEU A 7 2.954 5.408 -3.329 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.143 4.512 -3.641 1.00 0.00 C ATOM 96 CD2 LEU A 7 1.903 4.647 -2.532 1.00 0.00 C ATOM 0 HA LEU A 7 2.676 6.357 -0.576 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.659 7.441 -2.713 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.332 7.022 -3.024 1.00 0.00 H new ATOM 0 HG LEU A 7 2.504 5.722 -4.271 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.801 3.627 -4.178 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.857 5.057 -4.258 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.624 4.209 -2.711 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.595 3.761 -3.088 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.322 4.345 -1.572 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.038 5.289 -2.365 1.00 0.00 H new ATOM 108 N VAL A 8 5.683 5.202 -1.355 1.00 0.00 N ATOM 109 CA VAL A 8 6.574 4.060 -1.190 1.00 0.00 C ATOM 110 C VAL A 8 6.813 3.757 0.285 1.00 0.00 C ATOM 111 O VAL A 8 6.932 2.597 0.679 1.00 0.00 O ATOM 112 CB VAL A 8 7.929 4.305 -1.878 1.00 0.00 C ATOM 113 CG1 VAL A 8 7.742 4.475 -3.377 1.00 0.00 C ATOM 114 CG2 VAL A 8 8.621 5.520 -1.278 1.00 0.00 C ATOM 0 H VAL A 8 6.075 5.967 -1.904 1.00 0.00 H new ATOM 0 HA VAL A 8 6.085 3.206 -1.658 1.00 0.00 H new ATOM 0 HB VAL A 8 8.564 3.435 -1.710 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.710 4.647 -3.847 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.292 3.573 -3.792 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.089 5.327 -3.568 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.577 5.677 -1.777 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.992 6.400 -1.412 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.790 5.354 -0.214 1.00 0.00 H new ATOM 124 N SER A 9 6.880 4.807 1.098 1.00 0.00 N ATOM 125 CA SER A 9 7.108 4.652 2.529 1.00 0.00 C ATOM 126 C SER A 9 5.950 3.913 3.192 1.00 0.00 C ATOM 127 O SER A 9 6.116 3.298 4.246 1.00 0.00 O ATOM 128 CB SER A 9 7.296 6.022 3.186 1.00 0.00 C ATOM 129 OG SER A 9 6.086 6.760 3.182 1.00 0.00 O ATOM 0 H SER A 9 6.780 5.774 0.789 1.00 0.00 H new ATOM 0 HA SER A 9 8.014 4.061 2.664 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.643 5.893 4.211 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.068 6.580 2.656 1.00 0.00 H new ATOM 0 HG SER A 9 6.232 7.630 3.609 1.00 0.00 H new ATOM 135 N PHE A 10 4.777 3.976 2.569 1.00 0.00 N ATOM 136 CA PHE A 10 3.592 3.313 3.102 1.00 0.00 C ATOM 137 C PHE A 10 3.398 1.943 2.459 1.00 0.00 C ATOM 138 O PHE A 10 3.196 0.946 3.151 1.00 0.00 O ATOM 139 CB PHE A 10 2.353 4.181 2.875 1.00 0.00 C ATOM 140 CG PHE A 10 2.151 5.228 3.934 1.00 0.00 C ATOM 141 CD1 PHE A 10 3.229 5.932 4.447 1.00 0.00 C ATOM 142 CD2 PHE A 10 0.883 5.507 4.417 1.00 0.00 C ATOM 143 CE1 PHE A 10 3.046 6.895 5.421 1.00 0.00 C ATOM 144 CE2 PHE A 10 0.693 6.469 5.391 1.00 0.00 C ATOM 145 CZ PHE A 10 1.776 7.164 5.894 1.00 0.00 C ATOM 0 H PHE A 10 4.622 4.479 1.695 1.00 0.00 H new ATOM 0 HA PHE A 10 3.735 3.171 4.173 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.434 4.669 1.904 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.472 3.540 2.837 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.224 5.725 4.081 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.033 4.966 4.028 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.895 7.437 5.812 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.301 6.677 5.759 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.630 7.916 6.655 1.00 0.00 H new ATOM 155 N LEU A 11 3.470 1.899 1.132 1.00 0.00 N ATOM 156 CA LEU A 11 3.316 0.650 0.394 1.00 0.00 C ATOM 157 C LEU A 11 4.183 -0.447 0.997 1.00 0.00 C ATOM 158 O LEU A 11 3.701 -1.531 1.325 1.00 0.00 O ATOM 159 CB LEU A 11 3.692 0.859 -1.075 1.00 0.00 C ATOM 160 CG LEU A 11 3.228 -0.239 -2.040 1.00 0.00 C ATOM 161 CD1 LEU A 11 4.189 -1.418 -2.009 1.00 0.00 C ATOM 162 CD2 LEU A 11 1.813 -0.690 -1.706 1.00 0.00 C ATOM 0 H LEU A 11 3.634 2.716 0.545 1.00 0.00 H new ATOM 0 HA LEU A 11 2.273 0.341 0.460 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.274 1.810 -1.407 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.776 0.945 -1.145 1.00 0.00 H new ATOM 0 HG LEU A 11 3.223 0.174 -3.049 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.844 -2.187 -2.700 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.184 -1.085 -2.305 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.229 -1.828 -1.000 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.505 -1.469 -2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.787 -1.082 -0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.133 0.158 -1.786 1.00 0.00 H new ATOM 174 N THR A 12 5.468 -0.150 1.143 1.00 0.00 N ATOM 175 CA THR A 12 6.414 -1.097 1.716 1.00 0.00 C ATOM 176 C THR A 12 6.164 -1.272 3.209 1.00 0.00 C ATOM 177 O THR A 12 6.064 -2.395 3.705 1.00 0.00 O ATOM 178 CB THR A 12 7.846 -0.617 1.478 1.00 0.00 C ATOM 179 OG1 THR A 12 8.108 -0.493 0.091 1.00 0.00 O ATOM 180 CG2 THR A 12 8.895 -1.538 2.064 1.00 0.00 C ATOM 0 H THR A 12 5.879 0.743 0.871 1.00 0.00 H new ATOM 0 HA THR A 12 6.275 -2.061 1.227 1.00 0.00 H new ATOM 0 HB THR A 12 7.914 0.347 1.982 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.028 -0.183 -0.042 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.887 -1.137 1.858 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.751 -1.614 3.142 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.803 -2.527 1.615 1.00 0.00 H new ATOM 188 N GLY A 13 6.058 -0.151 3.918 1.00 0.00 N ATOM 189 CA GLY A 13 5.817 -0.195 5.349 1.00 0.00 C ATOM 190 C GLY A 13 4.652 -1.093 5.707 1.00 0.00 C ATOM 191 O GLY A 13 4.646 -1.729 6.761 1.00 0.00 O ATOM 0 H GLY A 13 6.135 0.788 3.526 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.715 -0.549 5.856 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.621 0.813 5.714 1.00 0.00 H new ATOM 195 N LEU A 14 3.666 -1.148 4.820 1.00 0.00 N ATOM 196 CA LEU A 14 2.497 -1.987 5.020 1.00 0.00 C ATOM 197 C LEU A 14 2.886 -3.459 5.139 1.00 0.00 C ATOM 198 O LEU A 14 2.101 -4.282 5.609 1.00 0.00 O ATOM 199 CB LEU A 14 1.534 -1.798 3.848 1.00 0.00 C ATOM 200 CG LEU A 14 0.062 -1.636 4.223 1.00 0.00 C ATOM 201 CD1 LEU A 14 -0.094 -0.638 5.360 1.00 0.00 C ATOM 202 CD2 LEU A 14 -0.740 -1.194 3.010 1.00 0.00 C ATOM 0 H LEU A 14 3.656 -0.616 3.950 1.00 0.00 H new ATOM 0 HA LEU A 14 2.013 -1.691 5.951 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.845 -0.919 3.283 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.628 -2.655 3.181 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.320 -2.599 4.562 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.149 -0.536 5.613 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.456 -0.992 6.232 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.300 0.330 5.051 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.788 -1.081 3.288 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.356 -0.240 2.648 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.652 -1.943 2.223 1.00 0.00 H new ATOM 214 N GLY A 15 4.101 -3.786 4.703 1.00 0.00 N ATOM 215 CA GLY A 15 4.564 -5.159 4.757 1.00 0.00 C ATOM 216 C GLY A 15 4.929 -5.706 3.389 1.00 0.00 C ATOM 217 O GLY A 15 5.145 -6.907 3.235 1.00 0.00 O ATOM 0 H GLY A 15 4.771 -3.123 4.314 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.433 -5.220 5.412 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.787 -5.783 5.199 1.00 0.00 H new ATOM 221 N CYS A 16 5.004 -4.825 2.391 1.00 0.00 N ATOM 222 CA CYS A 16 5.343 -5.240 1.035 1.00 0.00 C ATOM 223 C CYS A 16 6.678 -4.644 0.594 1.00 0.00 C ATOM 224 O CYS A 16 6.719 -3.746 -0.247 1.00 0.00 O ATOM 225 CB CYS A 16 4.240 -4.819 0.062 1.00 0.00 C ATOM 226 SG CYS A 16 3.016 -6.108 -0.267 1.00 0.00 S ATOM 0 H CYS A 16 4.835 -3.825 2.498 1.00 0.00 H new ATOM 0 HA CYS A 16 5.434 -6.326 1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.731 -3.943 0.464 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.697 -4.518 -0.881 1.00 0.00 H new ATOM 0 HG CYS A 16 3.586 -7.100 -0.885 1.00 0.00 H new ATOM 232 N PRO A 17 7.793 -5.148 1.149 1.00 0.00 N ATOM 233 CA PRO A 17 9.133 -4.658 0.817 1.00 0.00 C ATOM 234 C PRO A 17 9.674 -5.241 -0.487 1.00 0.00 C ATOM 235 O PRO A 17 10.677 -4.763 -1.018 1.00 0.00 O ATOM 236 CB PRO A 17 9.968 -5.140 1.999 1.00 0.00 C ATOM 237 CG PRO A 17 9.309 -6.408 2.421 1.00 0.00 C ATOM 238 CD PRO A 17 7.836 -6.218 2.167 1.00 0.00 C ATOM 0 HA PRO A 17 9.147 -3.579 0.662 1.00 0.00 H new ATOM 0 HB2 PRO A 17 11.006 -5.308 1.711 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.975 -4.407 2.806 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.696 -7.255 1.855 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.499 -6.614 3.474 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.370 -7.135 1.805 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.307 -5.929 3.075 1.00 0.00 H new ATOM 246 N ASN A 18 9.017 -6.282 -0.993 1.00 0.00 N ATOM 247 CA ASN A 18 9.447 -6.924 -2.230 1.00 0.00 C ATOM 248 C ASN A 18 8.273 -7.122 -3.183 1.00 0.00 C ATOM 249 O ASN A 18 8.322 -7.972 -4.073 1.00 0.00 O ATOM 250 CB ASN A 18 10.102 -8.273 -1.924 1.00 0.00 C ATOM 251 CG ASN A 18 10.926 -8.792 -3.085 1.00 0.00 C ATOM 252 OD1 ASN A 18 10.641 -9.854 -3.638 1.00 0.00 O ATOM 253 ND2 ASN A 18 11.957 -8.044 -3.461 1.00 0.00 N ATOM 0 H ASN A 18 8.188 -6.697 -0.567 1.00 0.00 H new ATOM 0 HA ASN A 18 10.174 -6.272 -2.713 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.740 -8.173 -1.046 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.329 -9.001 -1.676 1.00 0.00 H new ATOM 0 HD21 ASN A 18 12.548 -8.343 -4.236 1.00 0.00 H new ATOM 0 HD22 ASN A 18 12.157 -7.170 -2.975 1.00 0.00 H new ATOM 260 N CYS A 19 7.220 -6.332 -2.997 1.00 0.00 N ATOM 261 CA CYS A 19 6.040 -6.425 -3.845 1.00 0.00 C ATOM 262 C CYS A 19 5.848 -5.150 -4.659 1.00 0.00 C ATOM 263 O CYS A 19 5.291 -5.180 -5.756 1.00 0.00 O ATOM 264 CB CYS A 19 4.795 -6.695 -2.997 1.00 0.00 C ATOM 265 SG CYS A 19 4.814 -8.292 -2.149 1.00 0.00 S ATOM 0 H CYS A 19 7.161 -5.622 -2.267 1.00 0.00 H new ATOM 0 HA CYS A 19 6.188 -7.255 -4.536 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.695 -5.903 -2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.914 -6.646 -3.637 1.00 0.00 H new ATOM 0 HG CYS A 19 4.967 -9.244 -3.021 1.00 0.00 H new ATOM 271 N ILE A 20 6.321 -4.030 -4.119 1.00 0.00 N ATOM 272 CA ILE A 20 6.212 -2.745 -4.801 1.00 0.00 C ATOM 273 C ILE A 20 6.674 -2.852 -6.248 1.00 0.00 C ATOM 274 O ILE A 20 6.157 -2.168 -7.130 1.00 0.00 O ATOM 275 CB ILE A 20 7.043 -1.662 -4.090 1.00 0.00 C ATOM 276 CG1 ILE A 20 6.861 -0.311 -4.783 1.00 0.00 C ATOM 277 CG2 ILE A 20 8.510 -2.061 -4.074 1.00 0.00 C ATOM 278 CD1 ILE A 20 6.787 0.860 -3.826 1.00 0.00 C ATOM 0 H ILE A 20 6.783 -3.987 -3.211 1.00 0.00 H new ATOM 0 HA ILE A 20 5.160 -2.461 -4.777 1.00 0.00 H new ATOM 0 HB ILE A 20 6.695 -1.568 -3.061 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.689 -0.153 -5.473 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.949 -0.339 -5.380 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.091 -1.289 -3.569 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.624 -3.007 -3.544 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.868 -2.173 -5.097 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.658 1.784 -4.390 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.941 0.726 -3.151 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.708 0.915 -3.246 1.00 0.00 H new ATOM 290 N GLU A 21 7.651 -3.719 -6.484 1.00 0.00 N ATOM 291 CA GLU A 21 8.171 -3.936 -7.827 1.00 0.00 C ATOM 292 C GLU A 21 7.072 -4.448 -8.746 1.00 0.00 C ATOM 293 O GLU A 21 6.924 -3.988 -9.878 1.00 0.00 O ATOM 294 CB GLU A 21 9.321 -4.942 -7.788 1.00 0.00 C ATOM 295 CG GLU A 21 10.433 -4.560 -6.826 1.00 0.00 C ATOM 296 CD GLU A 21 11.808 -4.651 -7.456 1.00 0.00 C ATOM 297 OE1 GLU A 21 11.987 -4.117 -8.571 1.00 0.00 O ATOM 298 OE2 GLU A 21 12.707 -5.256 -6.835 1.00 0.00 O ATOM 0 H GLU A 21 8.099 -4.283 -5.762 1.00 0.00 H new ATOM 0 HA GLU A 21 8.539 -2.985 -8.213 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.928 -5.919 -7.506 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.738 -5.043 -8.790 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.267 -3.543 -6.471 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.394 -5.213 -5.954 1.00 0.00 H new ATOM 305 N TYR A 22 6.304 -5.406 -8.244 1.00 0.00 N ATOM 306 CA TYR A 22 5.205 -5.988 -9.007 1.00 0.00 C ATOM 307 C TYR A 22 4.002 -5.053 -9.006 1.00 0.00 C ATOM 308 O TYR A 22 3.201 -5.053 -9.941 1.00 0.00 O ATOM 309 CB TYR A 22 4.811 -7.350 -8.426 1.00 0.00 C ATOM 310 CG TYR A 22 5.966 -8.107 -7.809 1.00 0.00 C ATOM 311 CD1 TYR A 22 7.186 -8.206 -8.466 1.00 0.00 C ATOM 312 CD2 TYR A 22 5.840 -8.709 -6.563 1.00 0.00 C ATOM 313 CE1 TYR A 22 8.245 -8.892 -7.903 1.00 0.00 C ATOM 314 CE2 TYR A 22 6.894 -9.396 -5.994 1.00 0.00 C ATOM 315 CZ TYR A 22 8.094 -9.483 -6.668 1.00 0.00 C ATOM 316 OH TYR A 22 9.147 -10.168 -6.104 1.00 0.00 O ATOM 0 H TYR A 22 6.421 -5.798 -7.310 1.00 0.00 H new ATOM 0 HA TYR A 22 5.539 -6.129 -10.035 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.040 -7.203 -7.670 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.371 -7.958 -9.216 1.00 0.00 H new ATOM 0 HD1 TYR A 22 7.309 -7.739 -9.432 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.903 -8.638 -6.031 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.186 -8.964 -8.428 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.779 -9.863 -5.027 1.00 0.00 H new ATOM 0 HH TYR A 22 9.395 -9.746 -5.255 1.00 0.00 H new ATOM 326 N PHE A 23 3.887 -4.251 -7.952 1.00 0.00 N ATOM 327 CA PHE A 23 2.793 -3.296 -7.835 1.00 0.00 C ATOM 328 C PHE A 23 3.043 -2.089 -8.732 1.00 0.00 C ATOM 329 O PHE A 23 2.157 -1.655 -9.468 1.00 0.00 O ATOM 330 CB PHE A 23 2.635 -2.848 -6.381 1.00 0.00 C ATOM 331 CG PHE A 23 1.771 -3.761 -5.559 1.00 0.00 C ATOM 332 CD1 PHE A 23 0.390 -3.663 -5.612 1.00 0.00 C ATOM 333 CD2 PHE A 23 2.341 -4.714 -4.731 1.00 0.00 C ATOM 334 CE1 PHE A 23 -0.407 -4.501 -4.856 1.00 0.00 C ATOM 335 CE2 PHE A 23 1.548 -5.555 -3.971 1.00 0.00 C ATOM 336 CZ PHE A 23 0.173 -5.448 -4.034 1.00 0.00 C ATOM 0 H PHE A 23 4.539 -4.244 -7.167 1.00 0.00 H new ATOM 0 HA PHE A 23 1.872 -3.783 -8.155 1.00 0.00 H new ATOM 0 HB2 PHE A 23 3.621 -2.783 -5.921 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.209 -1.845 -6.363 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.069 -2.923 -6.251 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.416 -4.801 -4.678 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.482 -4.416 -4.908 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.004 -6.294 -3.329 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.448 -6.103 -3.442 1.00 0.00 H new ATOM 346 N THR A 24 4.264 -1.564 -8.680 1.00 0.00 N ATOM 347 CA THR A 24 4.638 -0.415 -9.496 1.00 0.00 C ATOM 348 C THR A 24 4.402 -0.697 -10.977 1.00 0.00 C ATOM 349 O THR A 24 4.107 0.213 -11.753 1.00 0.00 O ATOM 350 CB THR A 24 6.106 -0.055 -9.265 1.00 0.00 C ATOM 351 OG1 THR A 24 6.937 -1.187 -9.455 1.00 0.00 O ATOM 352 CG2 THR A 24 6.377 0.488 -7.880 1.00 0.00 C ATOM 0 H THR A 24 5.011 -1.917 -8.081 1.00 0.00 H new ATOM 0 HA THR A 24 4.012 0.426 -9.200 1.00 0.00 H new ATOM 0 HB THR A 24 6.330 0.724 -9.993 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.928 -1.739 -8.645 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.437 0.723 -7.782 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.789 1.392 -7.722 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.101 -0.259 -7.136 1.00 0.00 H new ATOM 360 N SER A 25 4.536 -1.962 -11.362 1.00 0.00 N ATOM 361 CA SER A 25 4.347 -2.363 -12.753 1.00 0.00 C ATOM 362 C SER A 25 2.974 -1.941 -13.269 1.00 0.00 C ATOM 363 O SER A 25 2.777 -1.787 -14.475 1.00 0.00 O ATOM 364 CB SER A 25 4.511 -3.878 -12.894 1.00 0.00 C ATOM 365 OG SER A 25 3.307 -4.554 -12.575 1.00 0.00 O ATOM 0 H SER A 25 4.775 -2.727 -10.731 1.00 0.00 H new ATOM 0 HA SER A 25 5.107 -1.860 -13.352 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.809 -4.121 -13.914 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.310 -4.223 -12.238 1.00 0.00 H new ATOM 0 HG SER A 25 3.177 -4.550 -11.604 1.00 0.00 H new ATOM 371 N GLN A 26 2.028 -1.755 -12.353 1.00 0.00 N ATOM 372 CA GLN A 26 0.674 -1.355 -12.726 1.00 0.00 C ATOM 373 C GLN A 26 0.474 0.143 -12.523 1.00 0.00 C ATOM 374 O GLN A 26 -0.242 0.794 -13.285 1.00 0.00 O ATOM 375 CB GLN A 26 -0.364 -2.130 -11.905 1.00 0.00 C ATOM 376 CG GLN A 26 0.090 -3.518 -11.483 1.00 0.00 C ATOM 377 CD GLN A 26 0.094 -4.507 -12.632 1.00 0.00 C ATOM 378 OE1 GLN A 26 -0.509 -4.265 -13.677 1.00 0.00 O ATOM 379 NE2 GLN A 26 0.774 -5.631 -12.440 1.00 0.00 N ATOM 0 H GLN A 26 2.173 -1.874 -11.350 1.00 0.00 H new ATOM 0 HA GLN A 26 0.538 -1.587 -13.782 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.611 -1.553 -11.014 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.280 -2.221 -12.489 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.093 -3.455 -11.060 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.566 -3.886 -10.694 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.259 -5.789 -11.557 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.811 -6.336 -13.176 1.00 0.00 H new ATOM 388 N GLY A 27 1.108 0.682 -11.488 1.00 0.00 N ATOM 389 CA GLY A 27 0.986 2.098 -11.194 1.00 0.00 C ATOM 390 C GLY A 27 0.798 2.364 -9.714 1.00 0.00 C ATOM 391 O GLY A 27 -0.012 3.204 -9.324 1.00 0.00 O ATOM 0 H GLY A 27 1.706 0.162 -10.846 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.878 2.618 -11.544 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.141 2.510 -11.745 1.00 0.00 H new ATOM 395 N LEU A 28 1.552 1.645 -8.888 1.00 0.00 N ATOM 396 CA LEU A 28 1.464 1.798 -7.443 1.00 0.00 C ATOM 397 C LEU A 28 2.594 2.676 -6.916 1.00 0.00 C ATOM 398 O LEU A 28 3.150 2.417 -5.848 1.00 0.00 O ATOM 399 CB LEU A 28 1.500 0.427 -6.763 1.00 0.00 C ATOM 400 CG LEU A 28 0.235 0.055 -5.986 1.00 0.00 C ATOM 401 CD1 LEU A 28 0.129 0.876 -4.710 1.00 0.00 C ATOM 402 CD2 LEU A 28 -1.001 0.248 -6.852 1.00 0.00 C ATOM 0 H LEU A 28 2.231 0.950 -9.197 1.00 0.00 H new ATOM 0 HA LEU A 28 0.517 2.286 -7.210 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.678 -0.334 -7.523 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.349 0.400 -6.080 1.00 0.00 H new ATOM 0 HG LEU A 28 0.299 -0.998 -5.711 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.777 0.597 -4.172 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.998 0.685 -4.081 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.089 1.936 -4.962 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.890 -0.022 -6.282 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.070 1.291 -7.160 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.929 -0.387 -7.735 1.00 0.00 H new ATOM 414 N GLN A 29 2.915 3.728 -7.660 1.00 0.00 N ATOM 415 CA GLN A 29 3.957 4.663 -7.252 1.00 0.00 C ATOM 416 C GLN A 29 3.328 5.895 -6.615 1.00 0.00 C ATOM 417 O GLN A 29 3.912 6.520 -5.730 1.00 0.00 O ATOM 418 CB GLN A 29 4.816 5.066 -8.452 1.00 0.00 C ATOM 419 CG GLN A 29 4.038 5.782 -9.543 1.00 0.00 C ATOM 420 CD GLN A 29 4.937 6.558 -10.487 1.00 0.00 C ATOM 421 OE1 GLN A 29 6.000 6.081 -10.883 1.00 0.00 O ATOM 422 NE2 GLN A 29 4.512 7.762 -10.853 1.00 0.00 N ATOM 0 H GLN A 29 2.469 3.955 -8.549 1.00 0.00 H new ATOM 0 HA GLN A 29 4.599 4.174 -6.519 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.624 5.713 -8.109 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.279 4.174 -8.873 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.463 5.052 -10.113 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.322 6.465 -9.085 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.624 8.118 -10.500 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.074 8.330 -11.487 1.00 0.00 H new ATOM 431 N SER A 30 2.117 6.217 -7.056 1.00 0.00 N ATOM 432 CA SER A 30 1.371 7.342 -6.508 1.00 0.00 C ATOM 433 C SER A 30 0.164 6.833 -5.734 1.00 0.00 C ATOM 434 O SER A 30 -0.785 6.322 -6.323 1.00 0.00 O ATOM 435 CB SER A 30 0.919 8.283 -7.625 1.00 0.00 C ATOM 436 OG SER A 30 0.823 7.598 -8.862 1.00 0.00 O ATOM 0 H SER A 30 1.630 5.711 -7.796 1.00 0.00 H new ATOM 0 HA SER A 30 2.022 7.897 -5.833 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.048 8.717 -7.370 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.625 9.109 -7.717 1.00 0.00 H new ATOM 0 HG SER A 30 0.531 8.221 -9.559 1.00 0.00 H new ATOM 442 N ILE A 31 0.210 6.961 -4.409 1.00 0.00 N ATOM 443 CA ILE A 31 -0.876 6.482 -3.555 1.00 0.00 C ATOM 444 C ILE A 31 -2.247 6.867 -4.120 1.00 0.00 C ATOM 445 O ILE A 31 -3.241 6.178 -3.896 1.00 0.00 O ATOM 446 CB ILE A 31 -0.728 7.001 -2.104 1.00 0.00 C ATOM 447 CG1 ILE A 31 -1.498 6.097 -1.139 1.00 0.00 C ATOM 448 CG2 ILE A 31 -1.201 8.443 -1.977 1.00 0.00 C ATOM 449 CD1 ILE A 31 -0.602 5.259 -0.254 1.00 0.00 C ATOM 0 H ILE A 31 0.985 7.391 -3.904 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.809 5.394 -3.536 1.00 0.00 H new ATOM 0 HB ILE A 31 0.330 6.977 -1.844 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.142 6.713 -0.511 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.149 5.437 -1.713 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.083 8.775 -0.946 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.608 9.080 -2.633 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.251 8.508 -2.261 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.214 4.643 0.404 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.024 4.617 -0.874 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.031 5.913 0.346 1.00 0.00 H new ATOM 461 N TYR A 32 -2.288 7.973 -4.856 1.00 0.00 N ATOM 462 CA TYR A 32 -3.528 8.432 -5.468 1.00 0.00 C ATOM 463 C TYR A 32 -4.096 7.365 -6.401 1.00 0.00 C ATOM 464 O TYR A 32 -5.293 7.354 -6.690 1.00 0.00 O ATOM 465 CB TYR A 32 -3.288 9.728 -6.245 1.00 0.00 C ATOM 466 CG TYR A 32 -3.579 10.979 -5.444 1.00 0.00 C ATOM 467 CD1 TYR A 32 -3.118 11.113 -4.142 1.00 0.00 C ATOM 468 CD2 TYR A 32 -4.311 12.023 -5.993 1.00 0.00 C ATOM 469 CE1 TYR A 32 -3.379 12.255 -3.407 1.00 0.00 C ATOM 470 CE2 TYR A 32 -4.578 13.167 -5.266 1.00 0.00 C ATOM 471 CZ TYR A 32 -4.110 13.278 -3.973 1.00 0.00 C ATOM 472 OH TYR A 32 -4.373 14.416 -3.245 1.00 0.00 O ATOM 0 H TYR A 32 -1.479 8.566 -5.042 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.250 8.621 -4.674 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.251 9.754 -6.580 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.911 9.726 -7.139 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.546 10.313 -3.696 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.678 11.939 -7.005 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.012 12.345 -2.395 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.150 13.970 -5.707 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.898 15.039 -3.790 1.00 0.00 H new ATOM 482 N HIS A 33 -3.230 6.467 -6.868 1.00 0.00 N ATOM 483 CA HIS A 33 -3.648 5.398 -7.769 1.00 0.00 C ATOM 484 C HIS A 33 -4.206 4.207 -6.992 1.00 0.00 C ATOM 485 O HIS A 33 -4.924 3.376 -7.551 1.00 0.00 O ATOM 486 CB HIS A 33 -2.472 4.947 -8.635 1.00 0.00 C ATOM 487 CG HIS A 33 -2.294 5.761 -9.878 1.00 0.00 C ATOM 488 ND1 HIS A 33 -1.955 5.211 -11.096 1.00 0.00 N ATOM 489 CD2 HIS A 33 -2.410 7.094 -10.087 1.00 0.00 C ATOM 490 CE1 HIS A 33 -1.871 6.171 -12.002 1.00 0.00 C ATOM 491 NE2 HIS A 33 -2.143 7.321 -11.415 1.00 0.00 N ATOM 0 H HIS A 33 -2.237 6.460 -6.637 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.438 5.790 -8.409 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.557 4.997 -8.044 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.616 3.903 -8.912 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.665 7.839 -9.348 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.622 6.037 -13.044 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -2.153 8.232 -11.874 1.00 0.00 H new ATOM 500 N LEU A 34 -3.868 4.121 -5.708 1.00 0.00 N ATOM 501 CA LEU A 34 -4.342 3.028 -4.867 1.00 0.00 C ATOM 502 C LEU A 34 -5.346 3.513 -3.825 1.00 0.00 C ATOM 503 O LEU A 34 -5.672 2.791 -2.883 1.00 0.00 O ATOM 504 CB LEU A 34 -3.164 2.348 -4.171 1.00 0.00 C ATOM 505 CG LEU A 34 -2.002 3.272 -3.797 1.00 0.00 C ATOM 506 CD1 LEU A 34 -1.203 2.680 -2.647 1.00 0.00 C ATOM 507 CD2 LEU A 34 -1.105 3.509 -5.002 1.00 0.00 C ATOM 0 H LEU A 34 -3.269 4.794 -5.229 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.847 2.311 -5.514 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.529 1.865 -3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.785 1.560 -4.822 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.410 4.230 -3.476 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.381 3.349 -2.393 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.851 2.556 -1.779 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.804 1.710 -2.943 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.284 4.168 -4.720 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.704 2.557 -5.350 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.684 3.972 -5.801 1.00 0.00 H new ATOM 519 N GLN A 35 -5.839 4.733 -4.001 1.00 0.00 N ATOM 520 CA GLN A 35 -6.804 5.308 -3.072 1.00 0.00 C ATOM 521 C GLN A 35 -8.150 4.589 -3.150 1.00 0.00 C ATOM 522 O GLN A 35 -8.978 4.712 -2.247 1.00 0.00 O ATOM 523 CB GLN A 35 -6.997 6.796 -3.367 1.00 0.00 C ATOM 524 CG GLN A 35 -7.865 7.511 -2.345 1.00 0.00 C ATOM 525 CD GLN A 35 -7.086 8.514 -1.516 1.00 0.00 C ATOM 526 OE1 GLN A 35 -7.347 9.715 -1.569 1.00 0.00 O ATOM 527 NE2 GLN A 35 -6.125 8.023 -0.742 1.00 0.00 N ATOM 0 H GLN A 35 -5.586 5.343 -4.778 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.409 5.184 -2.064 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.021 7.280 -3.405 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.446 6.907 -4.354 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.678 8.024 -2.860 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.321 6.775 -1.683 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -5.943 7.019 -0.730 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -5.569 8.649 -0.160 1.00 0.00 H new ATOM 536 N ASN A 36 -8.369 3.846 -4.232 1.00 0.00 N ATOM 537 CA ASN A 36 -9.626 3.131 -4.419 1.00 0.00 C ATOM 538 C ASN A 36 -9.394 1.656 -4.739 1.00 0.00 C ATOM 539 O ASN A 36 -10.291 0.975 -5.239 1.00 0.00 O ATOM 540 CB ASN A 36 -10.437 3.784 -5.539 1.00 0.00 C ATOM 541 CG ASN A 36 -11.376 4.855 -5.025 1.00 0.00 C ATOM 542 OD1 ASN A 36 -12.431 4.558 -4.464 1.00 0.00 O ATOM 543 ND2 ASN A 36 -10.994 6.112 -5.214 1.00 0.00 N ATOM 0 H ASN A 36 -7.695 3.724 -4.988 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.182 3.187 -3.483 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.756 4.222 -6.269 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -11.013 3.019 -6.060 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -11.583 6.878 -4.889 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -10.111 6.311 -5.684 1.00 0.00 H new ATOM 550 N LEU A 37 -8.194 1.161 -4.447 1.00 0.00 N ATOM 551 CA LEU A 37 -7.866 -0.238 -4.698 1.00 0.00 C ATOM 552 C LEU A 37 -8.319 -1.113 -3.536 1.00 0.00 C ATOM 553 O LEU A 37 -8.314 -0.680 -2.384 1.00 0.00 O ATOM 554 CB LEU A 37 -6.361 -0.402 -4.921 1.00 0.00 C ATOM 555 CG LEU A 37 -5.968 -1.020 -6.264 1.00 0.00 C ATOM 556 CD1 LEU A 37 -4.747 -0.316 -6.836 1.00 0.00 C ATOM 557 CD2 LEU A 37 -5.704 -2.511 -6.108 1.00 0.00 C ATOM 0 H LEU A 37 -7.435 1.706 -4.038 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.392 -0.555 -5.598 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.888 0.576 -4.837 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.956 -1.022 -4.121 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.797 -0.890 -6.960 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.481 -0.768 -7.791 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.972 0.740 -6.984 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.912 -0.415 -6.143 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.426 -2.934 -7.073 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.892 -2.664 -5.397 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -6.605 -3.004 -5.742 1.00 0.00 H new ATOM 569 N THR A 38 -8.710 -2.345 -3.841 1.00 0.00 N ATOM 570 CA THR A 38 -9.168 -3.271 -2.813 1.00 0.00 C ATOM 571 C THR A 38 -8.487 -4.622 -2.937 1.00 0.00 C ATOM 572 O THR A 38 -7.806 -4.900 -3.922 1.00 0.00 O ATOM 573 CB THR A 38 -10.680 -3.471 -2.908 1.00 0.00 C ATOM 574 OG1 THR A 38 -11.237 -2.637 -3.910 1.00 0.00 O ATOM 575 CG2 THR A 38 -11.397 -3.181 -1.611 1.00 0.00 C ATOM 0 H THR A 38 -8.719 -2.724 -4.788 1.00 0.00 H new ATOM 0 HA THR A 38 -8.911 -2.833 -1.849 1.00 0.00 H new ATOM 0 HB THR A 38 -10.821 -4.523 -3.155 1.00 0.00 H new ATOM 0 HG1 THR A 38 -12.205 -2.782 -3.955 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.467 -3.341 -1.743 1.00 0.00 H new ATOM 0 HG22 THR A 38 -11.024 -3.846 -0.832 1.00 0.00 H new ATOM 0 HG23 THR A 38 -11.218 -2.146 -1.320 1.00 0.00 H new ATOM 583 N ILE A 39 -8.729 -5.479 -1.955 1.00 0.00 N ATOM 584 CA ILE A 39 -8.196 -6.827 -1.985 1.00 0.00 C ATOM 585 C ILE A 39 -8.653 -7.530 -3.253 1.00 0.00 C ATOM 586 O ILE A 39 -7.921 -8.326 -3.839 1.00 0.00 O ATOM 587 CB ILE A 39 -8.651 -7.639 -0.760 1.00 0.00 C ATOM 588 CG1 ILE A 39 -7.915 -8.979 -0.711 1.00 0.00 C ATOM 589 CG2 ILE A 39 -10.156 -7.857 -0.785 1.00 0.00 C ATOM 590 CD1 ILE A 39 -6.407 -8.844 -0.752 1.00 0.00 C ATOM 0 H ILE A 39 -9.290 -5.262 -1.131 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.108 -6.759 -1.966 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.406 -7.073 0.139 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -8.200 -9.507 0.199 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.239 -9.593 -1.551 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -10.455 -8.433 0.091 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -10.664 -6.892 -0.775 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.430 -8.402 -1.689 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.952 -9.834 -0.714 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.111 -8.344 -1.674 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.071 -8.257 0.103 1.00 0.00 H new ATOM 602 N GLU A 40 -9.868 -7.203 -3.679 1.00 0.00 N ATOM 603 CA GLU A 40 -10.435 -7.786 -4.885 1.00 0.00 C ATOM 604 C GLU A 40 -9.557 -7.485 -6.094 1.00 0.00 C ATOM 605 O GLU A 40 -9.378 -8.329 -6.972 1.00 0.00 O ATOM 606 CB GLU A 40 -11.856 -7.270 -5.123 1.00 0.00 C ATOM 607 CG GLU A 40 -12.016 -5.776 -4.897 1.00 0.00 C ATOM 608 CD GLU A 40 -13.050 -5.156 -5.816 1.00 0.00 C ATOM 609 OE1 GLU A 40 -14.250 -5.463 -5.651 1.00 0.00 O ATOM 610 OE2 GLU A 40 -12.661 -4.362 -6.698 1.00 0.00 O ATOM 0 H GLU A 40 -10.478 -6.537 -3.205 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.478 -8.866 -4.747 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.151 -7.506 -6.145 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.540 -7.802 -4.463 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -12.303 -5.597 -3.861 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -11.056 -5.284 -5.052 1.00 0.00 H new ATOM 617 N ASP A 41 -9.016 -6.271 -6.135 1.00 0.00 N ATOM 618 CA ASP A 41 -8.136 -5.861 -7.223 1.00 0.00 C ATOM 619 C ASP A 41 -6.700 -6.288 -6.941 1.00 0.00 C ATOM 620 O ASP A 41 -5.908 -6.499 -7.859 1.00 0.00 O ATOM 621 CB ASP A 41 -8.204 -4.345 -7.415 1.00 0.00 C ATOM 622 CG ASP A 41 -9.529 -3.894 -7.996 1.00 0.00 C ATOM 623 OD1 ASP A 41 -10.455 -4.728 -8.079 1.00 0.00 O ATOM 624 OD2 ASP A 41 -9.641 -2.708 -8.368 1.00 0.00 O ATOM 0 H ASP A 41 -9.172 -5.554 -5.427 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.470 -6.349 -8.138 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.045 -3.853 -6.456 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -7.395 -4.028 -8.074 1.00 0.00 H new ATOM 629 N LEU A 42 -6.377 -6.413 -5.659 1.00 0.00 N ATOM 630 CA LEU A 42 -5.044 -6.813 -5.230 1.00 0.00 C ATOM 631 C LEU A 42 -4.641 -8.129 -5.884 1.00 0.00 C ATOM 632 O LEU A 42 -3.677 -8.188 -6.647 1.00 0.00 O ATOM 633 CB LEU A 42 -5.014 -6.963 -3.705 1.00 0.00 C ATOM 634 CG LEU A 42 -4.766 -5.682 -2.881 1.00 0.00 C ATOM 635 CD1 LEU A 42 -3.348 -5.680 -2.338 1.00 0.00 C ATOM 636 CD2 LEU A 42 -5.029 -4.407 -3.680 1.00 0.00 C ATOM 0 H LEU A 42 -7.028 -6.241 -4.893 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.336 -6.042 -5.534 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.965 -7.391 -3.388 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.238 -7.685 -3.451 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.476 -5.689 -2.054 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.182 -4.772 -1.758 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.202 -6.551 -1.699 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.641 -5.715 -3.167 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.839 -3.538 -3.051 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.369 -4.379 -4.547 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.067 -4.394 -4.013 1.00 0.00 H new ATOM 648 N GLY A 43 -5.400 -9.180 -5.588 1.00 0.00 N ATOM 649 CA GLY A 43 -5.123 -10.482 -6.165 1.00 0.00 C ATOM 650 C GLY A 43 -5.078 -10.444 -7.679 1.00 0.00 C ATOM 651 O GLY A 43 -4.507 -11.332 -8.312 1.00 0.00 O ATOM 0 H GLY A 43 -6.202 -9.152 -4.959 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.170 -10.850 -5.785 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -5.888 -11.189 -5.844 1.00 0.00 H new ATOM 655 N ALA A 44 -5.685 -9.415 -8.264 1.00 0.00 N ATOM 656 CA ALA A 44 -5.693 -9.259 -9.712 1.00 0.00 C ATOM 657 C ALA A 44 -4.272 -9.106 -10.236 1.00 0.00 C ATOM 658 O ALA A 44 -3.923 -9.635 -11.291 1.00 0.00 O ATOM 659 CB ALA A 44 -6.539 -8.059 -10.113 1.00 0.00 C ATOM 0 H ALA A 44 -6.176 -8.679 -7.757 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.131 -10.154 -10.154 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.534 -7.957 -11.198 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -7.562 -8.203 -9.767 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.127 -7.156 -9.662 1.00 0.00 H new ATOM 665 N LEU A 45 -3.453 -8.393 -9.473 1.00 0.00 N ATOM 666 CA LEU A 45 -2.063 -8.172 -9.828 1.00 0.00 C ATOM 667 C LEU A 45 -1.291 -9.489 -9.915 1.00 0.00 C ATOM 668 O LEU A 45 -0.205 -9.541 -10.490 1.00 0.00 O ATOM 669 CB LEU A 45 -1.422 -7.256 -8.790 1.00 0.00 C ATOM 670 CG LEU A 45 -1.822 -5.787 -8.902 1.00 0.00 C ATOM 671 CD1 LEU A 45 -3.336 -5.640 -8.889 1.00 0.00 C ATOM 672 CD2 LEU A 45 -1.198 -4.981 -7.776 1.00 0.00 C ATOM 0 H LEU A 45 -3.735 -7.955 -8.596 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.026 -7.704 -10.812 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.686 -7.616 -7.795 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.338 -7.331 -8.879 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.450 -5.401 -9.851 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.600 -4.586 -8.970 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.762 -6.186 -9.731 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.733 -6.043 -7.957 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.493 -3.936 -7.870 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.541 -5.370 -6.817 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.112 -5.058 -7.832 1.00 0.00 H new ATOM 684 N LYS A 46 -1.871 -10.557 -9.365 1.00 0.00 N ATOM 685 CA LYS A 46 -1.233 -11.874 -9.378 1.00 0.00 C ATOM 686 C LYS A 46 -0.093 -11.940 -8.371 1.00 0.00 C ATOM 687 O LYS A 46 0.780 -12.804 -8.459 1.00 0.00 O ATOM 688 CB LYS A 46 -0.710 -12.211 -10.778 1.00 0.00 C ATOM 689 CG LYS A 46 -1.546 -11.609 -11.891 1.00 0.00 C ATOM 690 CD LYS A 46 -1.835 -12.621 -12.986 1.00 0.00 C ATOM 691 CE LYS A 46 -3.164 -12.339 -13.668 1.00 0.00 C ATOM 692 NZ LYS A 46 -3.604 -13.479 -14.519 1.00 0.00 N ATOM 0 H LYS A 46 -2.781 -10.536 -8.905 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.988 -12.608 -9.097 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.316 -11.855 -10.870 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.684 -13.294 -10.898 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.485 -11.238 -11.481 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.023 -10.752 -12.316 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.034 -12.598 -13.725 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.849 -13.625 -12.561 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.923 -12.135 -12.913 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.075 -11.442 -14.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.514 -13.247 -14.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.892 -13.658 -15.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.714 -14.329 -13.930 1.00 0.00 H new ATOM 706 N ILE A 47 -0.110 -11.024 -7.413 1.00 0.00 N ATOM 707 CA ILE A 47 0.914 -10.987 -6.374 1.00 0.00 C ATOM 708 C ILE A 47 0.628 -12.036 -5.304 1.00 0.00 C ATOM 709 O ILE A 47 -0.521 -12.227 -4.906 1.00 0.00 O ATOM 710 CB ILE A 47 1.000 -9.600 -5.707 1.00 0.00 C ATOM 711 CG1 ILE A 47 0.821 -8.494 -6.747 1.00 0.00 C ATOM 712 CG2 ILE A 47 2.328 -9.437 -4.988 1.00 0.00 C ATOM 713 CD1 ILE A 47 1.809 -8.569 -7.889 1.00 0.00 C ATOM 0 H ILE A 47 -0.820 -10.296 -7.332 1.00 0.00 H new ATOM 0 HA ILE A 47 1.868 -11.201 -6.857 1.00 0.00 H new ATOM 0 HB ILE A 47 0.197 -9.521 -4.974 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.191 -8.546 -7.149 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.919 -7.526 -6.256 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.371 -8.452 -4.523 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.423 -10.205 -4.221 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.144 -9.537 -5.704 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.621 -7.753 -8.587 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.823 -8.486 -7.499 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.696 -9.522 -8.406 1.00 0.00 H new ATOM 725 N PRO A 48 1.668 -12.742 -4.831 1.00 0.00 N ATOM 726 CA PRO A 48 1.514 -13.772 -3.804 1.00 0.00 C ATOM 727 C PRO A 48 0.576 -13.332 -2.685 1.00 0.00 C ATOM 728 O PRO A 48 0.373 -12.138 -2.467 1.00 0.00 O ATOM 729 CB PRO A 48 2.936 -13.950 -3.280 1.00 0.00 C ATOM 730 CG PRO A 48 3.805 -13.633 -4.447 1.00 0.00 C ATOM 731 CD PRO A 48 3.076 -12.582 -5.246 1.00 0.00 C ATOM 0 HA PRO A 48 1.073 -14.688 -4.196 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.137 -13.282 -2.442 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.104 -14.967 -2.925 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.778 -13.267 -4.119 1.00 0.00 H new ATOM 0 HG3 PRO A 48 3.986 -14.523 -5.050 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.448 -11.581 -5.025 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.198 -12.738 -6.318 1.00 0.00 H new ATOM 739 N GLU A 49 0.009 -14.304 -1.979 1.00 0.00 N ATOM 740 CA GLU A 49 -0.911 -14.014 -0.884 1.00 0.00 C ATOM 741 C GLU A 49 -0.160 -13.857 0.434 1.00 0.00 C ATOM 742 O GLU A 49 -0.555 -14.420 1.455 1.00 0.00 O ATOM 743 CB GLU A 49 -1.953 -15.127 -0.761 1.00 0.00 C ATOM 744 CG GLU A 49 -3.374 -14.614 -0.595 1.00 0.00 C ATOM 745 CD GLU A 49 -4.375 -15.730 -0.365 1.00 0.00 C ATOM 746 OE1 GLU A 49 -4.228 -16.462 0.637 1.00 0.00 O ATOM 747 OE2 GLU A 49 -5.304 -15.874 -1.187 1.00 0.00 O ATOM 0 H GLU A 49 0.169 -15.298 -2.144 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.415 -13.074 -1.106 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.905 -15.758 -1.648 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.701 -15.757 0.092 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.410 -13.920 0.245 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.660 -14.053 -1.485 1.00 0.00 H new ATOM 754 N GLN A 50 0.928 -13.094 0.403 1.00 0.00 N ATOM 755 CA GLN A 50 1.732 -12.861 1.597 1.00 0.00 C ATOM 756 C GLN A 50 1.177 -11.700 2.413 1.00 0.00 C ATOM 757 O GLN A 50 1.057 -11.789 3.635 1.00 0.00 O ATOM 758 CB GLN A 50 3.186 -12.579 1.210 1.00 0.00 C ATOM 759 CG GLN A 50 3.726 -13.518 0.145 1.00 0.00 C ATOM 760 CD GLN A 50 4.895 -12.931 -0.614 1.00 0.00 C ATOM 761 OE1 GLN A 50 4.918 -11.740 -0.920 1.00 0.00 O ATOM 762 NE2 GLN A 50 5.874 -13.770 -0.923 1.00 0.00 N ATOM 0 H GLN A 50 1.273 -12.627 -0.436 1.00 0.00 H new ATOM 0 HA GLN A 50 1.693 -13.761 2.211 1.00 0.00 H new ATOM 0 HB2 GLN A 50 3.265 -11.553 0.851 1.00 0.00 H new ATOM 0 HB3 GLN A 50 3.811 -12.655 2.100 1.00 0.00 H new ATOM 0 HG2 GLN A 50 4.035 -14.452 0.613 1.00 0.00 H new ATOM 0 HG3 GLN A 50 2.928 -13.762 -0.557 1.00 0.00 H new ATOM 0 HE21 GLN A 50 5.811 -14.750 -0.648 1.00 0.00 H new ATOM 0 HE22 GLN A 50 6.690 -13.435 -1.436 1.00 0.00 H new ATOM 771 N TYR A 51 0.854 -10.603 1.734 1.00 0.00 N ATOM 772 CA TYR A 51 0.321 -9.422 2.403 1.00 0.00 C ATOM 773 C TYR A 51 -0.792 -8.773 1.585 1.00 0.00 C ATOM 774 O TYR A 51 -1.091 -7.592 1.759 1.00 0.00 O ATOM 775 CB TYR A 51 1.439 -8.407 2.654 1.00 0.00 C ATOM 776 CG TYR A 51 2.766 -9.041 3.011 1.00 0.00 C ATOM 777 CD1 TYR A 51 2.974 -9.601 4.266 1.00 0.00 C ATOM 778 CD2 TYR A 51 3.807 -9.082 2.093 1.00 0.00 C ATOM 779 CE1 TYR A 51 4.184 -10.182 4.595 1.00 0.00 C ATOM 780 CE2 TYR A 51 5.020 -9.661 2.415 1.00 0.00 C ATOM 781 CZ TYR A 51 5.203 -10.210 3.666 1.00 0.00 C ATOM 782 OH TYR A 51 6.410 -10.788 3.990 1.00 0.00 O ATOM 0 H TYR A 51 0.952 -10.508 0.723 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.100 -9.742 3.356 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.568 -7.793 1.762 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.137 -7.739 3.460 1.00 0.00 H new ATOM 0 HD1 TYR A 51 2.178 -9.582 4.995 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.667 -8.654 1.111 1.00 0.00 H new ATOM 0 HE1 TYR A 51 4.331 -10.612 5.575 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.820 -9.683 1.690 1.00 0.00 H new ATOM 0 HH TYR A 51 7.019 -10.725 3.224 1.00 0.00 H new ATOM 792 N ARG A 52 -1.407 -9.549 0.696 1.00 0.00 N ATOM 793 CA ARG A 52 -2.494 -9.040 -0.134 1.00 0.00 C ATOM 794 C ARG A 52 -3.550 -8.353 0.726 1.00 0.00 C ATOM 795 O ARG A 52 -3.853 -7.174 0.536 1.00 0.00 O ATOM 796 CB ARG A 52 -3.131 -10.181 -0.931 1.00 0.00 C ATOM 797 CG ARG A 52 -3.428 -9.824 -2.381 1.00 0.00 C ATOM 798 CD ARG A 52 -3.143 -10.993 -3.308 1.00 0.00 C ATOM 799 NE ARG A 52 -4.267 -11.921 -3.380 1.00 0.00 N ATOM 800 CZ ARG A 52 -4.209 -13.103 -3.985 1.00 0.00 C ATOM 801 NH1 ARG A 52 -3.086 -13.499 -4.567 1.00 0.00 N ATOM 802 NH2 ARG A 52 -5.276 -13.890 -4.010 1.00 0.00 N ATOM 0 H ARG A 52 -1.172 -10.528 0.533 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.081 -8.309 -0.829 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.466 -11.044 -0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -4.058 -10.480 -0.442 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.472 -9.527 -2.478 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -2.824 -8.967 -2.678 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -2.919 -10.617 -4.306 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.257 -11.524 -2.960 1.00 0.00 H new ATOM 0 HE ARG A 52 -5.146 -11.647 -2.942 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -2.263 -12.896 -4.551 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -3.044 -14.407 -5.031 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -6.143 -13.588 -3.565 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -5.230 -14.797 -4.475 1.00 0.00 H new ATOM 816 N MET A 53 -4.096 -9.095 1.685 1.00 0.00 N ATOM 817 CA MET A 53 -5.106 -8.554 2.586 1.00 0.00 C ATOM 818 C MET A 53 -4.547 -7.374 3.373 1.00 0.00 C ATOM 819 O MET A 53 -5.223 -6.360 3.552 1.00 0.00 O ATOM 820 CB MET A 53 -5.598 -9.638 3.547 1.00 0.00 C ATOM 821 CG MET A 53 -6.220 -10.837 2.848 1.00 0.00 C ATOM 822 SD MET A 53 -5.275 -12.353 3.095 1.00 0.00 S ATOM 823 CE MET A 53 -6.353 -13.247 4.210 1.00 0.00 C ATOM 0 H MET A 53 -3.856 -10.071 1.857 1.00 0.00 H new ATOM 0 HA MET A 53 -5.947 -8.206 1.986 1.00 0.00 H new ATOM 0 HB2 MET A 53 -4.761 -9.978 4.157 1.00 0.00 H new ATOM 0 HB3 MET A 53 -6.331 -9.204 4.226 1.00 0.00 H new ATOM 0 HG2 MET A 53 -7.235 -10.982 3.218 1.00 0.00 H new ATOM 0 HG3 MET A 53 -6.296 -10.631 1.780 1.00 0.00 H new ATOM 0 HE1 MET A 53 -5.904 -14.209 4.456 1.00 0.00 H new ATOM 0 HE2 MET A 53 -6.494 -12.668 5.123 1.00 0.00 H new ATOM 0 HE3 MET A 53 -7.319 -13.409 3.731 1.00 0.00 H new ATOM 833 N THR A 54 -3.308 -7.509 3.834 1.00 0.00 N ATOM 834 CA THR A 54 -2.655 -6.446 4.588 1.00 0.00 C ATOM 835 C THR A 54 -2.679 -5.140 3.804 1.00 0.00 C ATOM 836 O THR A 54 -3.027 -4.087 4.339 1.00 0.00 O ATOM 837 CB THR A 54 -1.209 -6.830 4.911 1.00 0.00 C ATOM 838 OG1 THR A 54 -1.170 -7.950 5.779 1.00 0.00 O ATOM 839 CG2 THR A 54 -0.423 -5.713 5.566 1.00 0.00 C ATOM 0 H THR A 54 -2.737 -8.343 3.699 1.00 0.00 H new ATOM 0 HA THR A 54 -3.202 -6.306 5.521 1.00 0.00 H new ATOM 0 HB THR A 54 -0.750 -7.059 3.949 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.238 -8.182 5.973 1.00 0.00 H new ATOM 0 HG21 THR A 54 0.593 -6.053 5.768 1.00 0.00 H new ATOM 0 HG22 THR A 54 -0.392 -4.851 4.900 1.00 0.00 H new ATOM 0 HG23 THR A 54 -0.904 -5.431 6.503 1.00 0.00 H new ATOM 847 N ILE A 55 -2.307 -5.219 2.531 1.00 0.00 N ATOM 848 CA ILE A 55 -2.286 -4.047 1.667 1.00 0.00 C ATOM 849 C ILE A 55 -3.682 -3.457 1.509 1.00 0.00 C ATOM 850 O ILE A 55 -3.847 -2.239 1.441 1.00 0.00 O ATOM 851 CB ILE A 55 -1.723 -4.386 0.275 1.00 0.00 C ATOM 852 CG1 ILE A 55 -0.326 -4.994 0.400 1.00 0.00 C ATOM 853 CG2 ILE A 55 -1.689 -3.144 -0.602 1.00 0.00 C ATOM 854 CD1 ILE A 55 -0.066 -6.118 -0.580 1.00 0.00 C ATOM 0 H ILE A 55 -2.016 -6.084 2.075 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.636 -3.313 2.144 1.00 0.00 H new ATOM 0 HB ILE A 55 -2.378 -5.120 -0.195 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.417 -4.211 0.248 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -0.191 -5.369 1.415 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -1.288 -3.402 -1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -2.699 -2.751 -0.715 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.055 -2.388 -0.138 1.00 0.00 H new ATOM 0 HD11 ILE A 55 0.944 -6.502 -0.434 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -0.786 -6.919 -0.414 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -0.168 -5.744 -1.599 1.00 0.00 H new ATOM 866 N TRP A 56 -4.684 -4.328 1.449 1.00 0.00 N ATOM 867 CA TRP A 56 -6.065 -3.891 1.302 1.00 0.00 C ATOM 868 C TRP A 56 -6.508 -3.086 2.524 1.00 0.00 C ATOM 869 O TRP A 56 -7.024 -1.977 2.394 1.00 0.00 O ATOM 870 CB TRP A 56 -6.970 -5.110 1.094 1.00 0.00 C ATOM 871 CG TRP A 56 -8.433 -4.829 1.261 1.00 0.00 C ATOM 872 CD1 TRP A 56 -9.115 -3.726 0.837 1.00 0.00 C ATOM 873 CD2 TRP A 56 -9.389 -5.672 1.905 1.00 0.00 C ATOM 874 NE1 TRP A 56 -10.442 -3.835 1.179 1.00 0.00 N ATOM 875 CE2 TRP A 56 -10.633 -5.020 1.834 1.00 0.00 C ATOM 876 CE3 TRP A 56 -9.313 -6.914 2.534 1.00 0.00 C ATOM 877 CZ2 TRP A 56 -11.791 -5.567 2.367 1.00 0.00 C ATOM 878 CZ3 TRP A 56 -10.468 -7.462 3.065 1.00 0.00 C ATOM 879 CH2 TRP A 56 -11.694 -6.787 2.978 1.00 0.00 C ATOM 0 H TRP A 56 -4.564 -5.340 1.500 1.00 0.00 H new ATOM 0 HA TRP A 56 -6.143 -3.242 0.430 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -6.800 -5.507 0.093 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -6.679 -5.888 1.799 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -8.677 -2.891 0.311 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -11.166 -3.145 0.977 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -8.371 -7.438 2.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -12.736 -5.048 2.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -10.424 -8.424 3.554 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -12.579 -7.239 3.402 1.00 0.00 H new ATOM 890 N ARG A 57 -6.295 -3.650 3.707 1.00 0.00 N ATOM 891 CA ARG A 57 -6.669 -2.982 4.948 1.00 0.00 C ATOM 892 C ARG A 57 -5.927 -1.657 5.097 1.00 0.00 C ATOM 893 O ARG A 57 -6.460 -0.695 5.650 1.00 0.00 O ATOM 894 CB ARG A 57 -6.378 -3.885 6.150 1.00 0.00 C ATOM 895 CG ARG A 57 -4.900 -4.183 6.344 1.00 0.00 C ATOM 896 CD ARG A 57 -4.589 -4.542 7.788 1.00 0.00 C ATOM 897 NE ARG A 57 -5.051 -5.884 8.130 1.00 0.00 N ATOM 898 CZ ARG A 57 -4.744 -6.500 9.267 1.00 0.00 C ATOM 899 NH1 ARG A 57 -3.976 -5.898 10.164 1.00 0.00 N ATOM 900 NH2 ARG A 57 -5.203 -7.722 9.505 1.00 0.00 N ATOM 0 H ARG A 57 -5.866 -4.567 3.833 1.00 0.00 H new ATOM 0 HA ARG A 57 -7.739 -2.776 4.912 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -6.766 -3.411 7.052 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -6.916 -4.825 6.027 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -4.605 -5.005 5.692 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -4.311 -3.315 6.049 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -3.514 -4.475 7.955 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -5.060 -3.817 8.451 1.00 0.00 H new ATOM 0 HE ARG A 57 -5.642 -6.376 7.460 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -3.619 -4.960 9.982 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -3.742 -6.373 11.036 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -5.792 -8.189 8.815 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -4.967 -8.194 10.378 1.00 0.00 H new ATOM 914 N GLY A 58 -4.698 -1.612 4.593 1.00 0.00 N ATOM 915 CA GLY A 58 -3.909 -0.397 4.672 1.00 0.00 C ATOM 916 C GLY A 58 -4.335 0.627 3.643 1.00 0.00 C ATOM 917 O GLY A 58 -4.150 1.829 3.837 1.00 0.00 O ATOM 0 H GLY A 58 -4.235 -2.395 4.132 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -4.003 0.032 5.670 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -2.856 -0.639 4.527 1.00 0.00 H new ATOM 921 N LEU A 59 -4.915 0.150 2.546 1.00 0.00 N ATOM 922 CA LEU A 59 -5.382 1.031 1.485 1.00 0.00 C ATOM 923 C LEU A 59 -6.713 1.670 1.864 1.00 0.00 C ATOM 924 O LEU A 59 -6.985 2.819 1.514 1.00 0.00 O ATOM 925 CB LEU A 59 -5.528 0.254 0.176 1.00 0.00 C ATOM 926 CG LEU A 59 -4.581 0.692 -0.942 1.00 0.00 C ATOM 927 CD1 LEU A 59 -3.134 0.611 -0.479 1.00 0.00 C ATOM 928 CD2 LEU A 59 -4.794 -0.159 -2.185 1.00 0.00 C ATOM 0 H LEU A 59 -5.072 -0.842 2.370 1.00 0.00 H new ATOM 0 HA LEU A 59 -4.644 1.821 1.347 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.363 -0.804 0.378 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.554 0.355 -0.177 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.802 1.729 -1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.475 0.926 -1.288 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.990 1.264 0.382 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -2.899 -0.416 -0.199 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -4.112 0.167 -2.970 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -4.601 -1.205 -1.947 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -5.822 -0.049 -2.529 1.00 0.00 H new ATOM 940 N GLN A 60 -7.537 0.918 2.587 1.00 0.00 N ATOM 941 CA GLN A 60 -8.832 1.419 3.031 1.00 0.00 C ATOM 942 C GLN A 60 -8.652 2.434 4.152 1.00 0.00 C ATOM 943 O GLN A 60 -9.446 3.363 4.297 1.00 0.00 O ATOM 944 CB GLN A 60 -9.715 0.263 3.507 1.00 0.00 C ATOM 945 CG GLN A 60 -9.082 -0.571 4.609 1.00 0.00 C ATOM 946 CD GLN A 60 -9.995 -1.677 5.103 1.00 0.00 C ATOM 947 OE1 GLN A 60 -10.309 -1.755 6.290 1.00 0.00 O ATOM 948 NE2 GLN A 60 -10.427 -2.541 4.191 1.00 0.00 N ATOM 0 H GLN A 60 -7.331 -0.038 2.877 1.00 0.00 H new ATOM 0 HA GLN A 60 -9.319 1.910 2.189 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -10.663 0.664 3.865 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.942 -0.383 2.659 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -8.154 -1.009 4.241 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -8.819 0.078 5.444 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -10.142 -2.439 3.217 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -11.044 -3.306 4.465 1.00 0.00 H new ATOM 957 N ASP A 61 -7.594 2.255 4.938 1.00 0.00 N ATOM 958 CA ASP A 61 -7.294 3.165 6.036 1.00 0.00 C ATOM 959 C ASP A 61 -6.948 4.550 5.504 1.00 0.00 C ATOM 960 O ASP A 61 -7.239 5.562 6.140 1.00 0.00 O ATOM 961 CB ASP A 61 -6.135 2.622 6.874 1.00 0.00 C ATOM 962 CG ASP A 61 -6.595 2.067 8.208 1.00 0.00 C ATOM 963 OD1 ASP A 61 -7.709 1.502 8.263 1.00 0.00 O ATOM 964 OD2 ASP A 61 -5.843 2.195 9.196 1.00 0.00 O ATOM 0 H ASP A 61 -6.931 1.487 4.834 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.179 3.245 6.667 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.622 1.839 6.315 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -5.410 3.418 7.045 1.00 0.00 H new