USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 478 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 26 SER OG : rot 180:sc= 0.0114 USER MOD Set 1.2: A 42 THR OG1 : rot 129:sc= 0.0712 USER MOD Single : A 13 GLN : amide:sc= -0.251 K(o=-0.25,f=-1.7!) USER MOD Single : A 14 TYR OH : rot 150:sc= -0.0418 USER MOD Single : A 15 SER OG : rot 180:sc= -0.206 USER MOD Single : A 16 HIS : no HD1:sc= -0.408 X(o=-0.41,f=-0.18) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -120:sc= -1.35 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 24:sc= 0.431 USER MOD Single : A 31 SER OG : rot 26:sc= 0.369 USER MOD Single : A 32 ASN : amide:sc= -0.375 X(o=-0.38,f=0) USER MOD Single : A 33 SER OG : rot -60:sc= 0.336 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 43 THR OG1 : rot -65:sc= -0.629 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 31:sc= 0.458 USER MOD Single : A 52 HIS : no HD1:sc= -2.19! K(o=-2.2!,f=-1.1) USER MOD Single : A 55 LYS NZ :NH3+ -118:sc= -0.033 (180deg=-0.133) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 170:sc= 0.829 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N CYS A 10 9.761 -2.303 -3.451 1.00 0.00 N ATOM 138 CA CYS A 10 8.630 -2.418 -4.415 1.00 0.00 C ATOM 139 C CYS A 10 7.796 -3.663 -4.103 1.00 0.00 C ATOM 140 O CYS A 10 7.868 -4.211 -3.020 1.00 0.00 O ATOM 141 CB CYS A 10 9.291 -2.520 -5.790 1.00 0.00 C ATOM 142 SG CYS A 10 9.255 -0.892 -6.576 1.00 0.00 S ATOM 0 HA CYS A 10 7.947 -1.570 -4.364 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.319 -2.868 -5.690 1.00 0.00 H new ATOM 0 HB3 CYS A 10 8.767 -3.249 -6.408 1.00 0.00 H new ATOM 147 N CYS A 11 6.989 -4.106 -5.029 1.00 0.00 N ATOM 148 CA CYS A 11 6.143 -5.302 -4.756 1.00 0.00 C ATOM 149 C CYS A 11 6.366 -6.394 -5.805 1.00 0.00 C ATOM 150 O CYS A 11 7.102 -6.222 -6.756 1.00 0.00 O ATOM 151 CB CYS A 11 4.707 -4.790 -4.828 1.00 0.00 C ATOM 152 SG CYS A 11 4.311 -3.899 -3.307 1.00 0.00 S ATOM 0 H CYS A 11 6.879 -3.695 -5.956 1.00 0.00 H new ATOM 0 HA CYS A 11 6.383 -5.749 -3.791 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.586 -4.133 -5.689 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.018 -5.624 -4.964 1.00 0.00 H new ATOM 157 N PHE A 12 5.719 -7.513 -5.631 1.00 0.00 N ATOM 158 CA PHE A 12 5.859 -8.633 -6.600 1.00 0.00 C ATOM 159 C PHE A 12 4.576 -9.468 -6.595 1.00 0.00 C ATOM 160 O PHE A 12 4.053 -9.831 -7.630 1.00 0.00 O ATOM 161 CB PHE A 12 7.043 -9.456 -6.092 1.00 0.00 C ATOM 162 CG PHE A 12 8.326 -8.713 -6.372 1.00 0.00 C ATOM 163 CD1 PHE A 12 8.617 -8.285 -7.673 1.00 0.00 C ATOM 164 CD2 PHE A 12 9.226 -8.452 -5.331 1.00 0.00 C ATOM 165 CE1 PHE A 12 9.808 -7.596 -7.933 1.00 0.00 C ATOM 166 CE2 PHE A 12 10.417 -7.765 -5.592 1.00 0.00 C ATOM 167 CZ PHE A 12 10.708 -7.336 -6.892 1.00 0.00 C ATOM 0 H PHE A 12 5.092 -7.700 -4.849 1.00 0.00 H new ATOM 0 HA PHE A 12 6.022 -8.290 -7.622 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.941 -9.638 -5.022 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.060 -10.430 -6.581 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.923 -8.486 -8.476 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.001 -8.781 -4.327 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.033 -7.265 -8.936 1.00 0.00 H new ATOM 0 HE2 PHE A 12 11.112 -7.566 -4.790 1.00 0.00 H new ATOM 0 HZ PHE A 12 11.627 -6.804 -7.092 1.00 0.00 H new ATOM 177 N GLN A 13 4.061 -9.763 -5.433 1.00 0.00 N ATOM 178 CA GLN A 13 2.808 -10.559 -5.348 1.00 0.00 C ATOM 179 C GLN A 13 1.667 -9.669 -4.851 1.00 0.00 C ATOM 180 O GLN A 13 1.873 -8.528 -4.488 1.00 0.00 O ATOM 181 CB GLN A 13 3.107 -11.666 -4.336 1.00 0.00 C ATOM 182 CG GLN A 13 2.993 -13.031 -5.019 1.00 0.00 C ATOM 183 CD GLN A 13 4.378 -13.671 -5.121 1.00 0.00 C ATOM 184 OE1 GLN A 13 5.380 -12.982 -5.122 1.00 0.00 O ATOM 185 NE2 GLN A 13 4.481 -14.969 -5.204 1.00 0.00 N ATOM 0 H GLN A 13 4.458 -9.485 -4.535 1.00 0.00 H new ATOM 0 HA GLN A 13 2.505 -10.967 -6.312 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.108 -11.536 -3.925 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.409 -11.607 -3.500 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.323 -13.678 -4.452 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.560 -12.917 -6.013 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.641 -15.548 -5.203 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.401 -15.404 -5.270 1.00 0.00 H new ATOM 194 N TYR A 14 0.464 -10.175 -4.828 1.00 0.00 N ATOM 195 CA TYR A 14 -0.678 -9.345 -4.354 1.00 0.00 C ATOM 196 C TYR A 14 -1.683 -10.213 -3.594 1.00 0.00 C ATOM 197 O TYR A 14 -1.741 -11.414 -3.771 1.00 0.00 O ATOM 198 CB TYR A 14 -1.317 -8.772 -5.622 1.00 0.00 C ATOM 199 CG TYR A 14 -0.268 -8.069 -6.452 1.00 0.00 C ATOM 200 CD1 TYR A 14 0.351 -6.910 -5.966 1.00 0.00 C ATOM 201 CD2 TYR A 14 0.087 -8.577 -7.708 1.00 0.00 C ATOM 202 CE1 TYR A 14 1.324 -6.260 -6.736 1.00 0.00 C ATOM 203 CE2 TYR A 14 1.059 -7.927 -8.478 1.00 0.00 C ATOM 204 CZ TYR A 14 1.677 -6.769 -7.991 1.00 0.00 C ATOM 205 OH TYR A 14 2.636 -6.128 -8.750 1.00 0.00 O ATOM 0 H TYR A 14 0.224 -11.124 -5.116 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.356 -8.558 -3.672 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.776 -9.572 -6.202 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.111 -8.074 -5.356 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.078 -6.518 -4.998 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.389 -9.471 -8.083 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.801 -5.367 -6.361 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.332 -8.319 -9.447 1.00 0.00 H new ATOM 0 HH TYR A 14 3.105 -6.784 -9.307 1.00 0.00 H new ATOM 215 N SER A 15 -2.478 -9.615 -2.751 1.00 0.00 N ATOM 216 CA SER A 15 -3.480 -10.403 -1.983 1.00 0.00 C ATOM 217 C SER A 15 -4.810 -10.449 -2.740 1.00 0.00 C ATOM 218 O SER A 15 -5.032 -9.697 -3.668 1.00 0.00 O ATOM 219 CB SER A 15 -3.642 -9.657 -0.660 1.00 0.00 C ATOM 220 OG SER A 15 -4.584 -10.344 0.153 1.00 0.00 O ATOM 0 H SER A 15 -2.476 -8.613 -2.561 1.00 0.00 H new ATOM 0 HA SER A 15 -3.165 -11.436 -1.832 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.682 -9.589 -0.147 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.978 -8.636 -0.843 1.00 0.00 H new ATOM 0 HG SER A 15 -4.690 -9.869 1.004 1.00 0.00 H new ATOM 226 N HIS A 16 -5.693 -11.324 -2.351 1.00 0.00 N ATOM 227 CA HIS A 16 -7.008 -11.417 -3.048 1.00 0.00 C ATOM 228 C HIS A 16 -8.148 -11.380 -2.029 1.00 0.00 C ATOM 229 O HIS A 16 -9.059 -12.183 -2.070 1.00 0.00 O ATOM 230 CB HIS A 16 -6.977 -12.762 -3.775 1.00 0.00 C ATOM 231 CG HIS A 16 -7.656 -12.626 -5.110 1.00 0.00 C ATOM 232 ND1 HIS A 16 -8.336 -13.678 -5.704 1.00 0.00 N ATOM 233 CD2 HIS A 16 -7.770 -11.569 -5.978 1.00 0.00 C ATOM 234 CE1 HIS A 16 -8.825 -13.234 -6.877 1.00 0.00 C ATOM 235 NE2 HIS A 16 -8.508 -11.955 -7.092 1.00 0.00 N ATOM 0 H HIS A 16 -5.563 -11.980 -1.581 1.00 0.00 H new ATOM 0 HA HIS A 16 -7.172 -10.588 -3.736 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.947 -13.090 -3.911 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.478 -13.523 -3.176 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -7.350 -10.587 -5.820 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.403 -13.838 -7.560 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -8.754 -11.383 -7.900 1.00 0.00 H new ATOM 243 N LYS A 17 -8.105 -10.451 -1.114 1.00 0.00 N ATOM 244 CA LYS A 17 -9.185 -10.357 -0.092 1.00 0.00 C ATOM 245 C LYS A 17 -9.094 -9.017 0.650 1.00 0.00 C ATOM 246 O LYS A 17 -8.032 -8.436 0.744 1.00 0.00 O ATOM 247 CB LYS A 17 -8.931 -11.523 0.864 1.00 0.00 C ATOM 248 CG LYS A 17 -7.529 -11.399 1.463 1.00 0.00 C ATOM 249 CD LYS A 17 -7.607 -10.647 2.793 1.00 0.00 C ATOM 250 CE LYS A 17 -7.669 -11.651 3.945 1.00 0.00 C ATOM 251 NZ LYS A 17 -7.599 -10.823 5.181 1.00 0.00 N ATOM 0 H LYS A 17 -7.367 -9.752 -1.030 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.180 -10.407 -0.535 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.678 -11.525 1.658 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.028 -12.470 0.333 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.099 -12.389 1.617 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.872 -10.870 0.772 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.738 -9.999 2.908 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.488 -10.005 2.809 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.590 -12.234 3.912 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.842 -12.359 3.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.636 -11.442 6.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.709 -10.285 5.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.403 -10.163 5.203 1.00 0.00 H new ATOM 265 N PRO A 18 -10.218 -8.566 1.151 1.00 0.00 N ATOM 266 CA PRO A 18 -10.257 -7.278 1.885 1.00 0.00 C ATOM 267 C PRO A 18 -9.632 -7.432 3.274 1.00 0.00 C ATOM 268 O PRO A 18 -10.069 -8.230 4.080 1.00 0.00 O ATOM 269 CB PRO A 18 -11.748 -6.967 1.989 1.00 0.00 C ATOM 270 CG PRO A 18 -12.432 -8.293 1.893 1.00 0.00 C ATOM 271 CD PRO A 18 -11.540 -9.200 1.084 1.00 0.00 C ATOM 0 HA PRO A 18 -9.696 -6.486 1.388 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -11.982 -6.470 2.931 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.068 -6.300 1.189 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.604 -8.709 2.886 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.407 -8.189 1.417 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.519 -10.208 1.498 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.888 -9.285 0.055 1.00 0.00 H new ATOM 279 N LEU A 19 -8.613 -6.671 3.557 1.00 0.00 N ATOM 280 CA LEU A 19 -7.953 -6.762 4.890 1.00 0.00 C ATOM 281 C LEU A 19 -8.854 -6.139 5.965 1.00 0.00 C ATOM 282 O LEU A 19 -9.574 -5.198 5.694 1.00 0.00 O ATOM 283 CB LEU A 19 -6.666 -5.957 4.730 1.00 0.00 C ATOM 284 CG LEU A 19 -5.541 -6.607 5.537 1.00 0.00 C ATOM 285 CD1 LEU A 19 -4.239 -6.552 4.736 1.00 0.00 C ATOM 286 CD2 LEU A 19 -5.357 -5.853 6.856 1.00 0.00 C ATOM 0 H LEU A 19 -8.206 -5.986 2.920 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.760 -7.789 5.199 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.387 -5.906 3.677 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.823 -4.933 5.068 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.798 -7.646 5.743 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.438 -7.015 5.312 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.367 -7.088 3.796 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.983 -5.513 4.529 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.555 -6.316 7.431 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.101 -4.814 6.649 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.283 -5.891 7.429 1.00 0.00 H new ATOM 298 N PRO A 20 -8.785 -6.680 7.158 1.00 0.00 N ATOM 299 CA PRO A 20 -9.611 -6.155 8.277 1.00 0.00 C ATOM 300 C PRO A 20 -9.111 -4.772 8.705 1.00 0.00 C ATOM 301 O PRO A 20 -8.038 -4.630 9.256 1.00 0.00 O ATOM 302 CB PRO A 20 -9.405 -7.183 9.387 1.00 0.00 C ATOM 303 CG PRO A 20 -8.090 -7.820 9.077 1.00 0.00 C ATOM 304 CD PRO A 20 -7.949 -7.814 7.581 1.00 0.00 C ATOM 0 HA PRO A 20 -10.661 -6.027 8.015 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -9.393 -6.709 10.368 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.209 -7.919 9.398 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.274 -7.270 9.545 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.052 -8.838 9.465 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.911 -7.682 7.277 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.293 -8.751 7.142 1.00 0.00 H new ATOM 312 N TRP A 21 -9.884 -3.751 8.450 1.00 0.00 N ATOM 313 CA TRP A 21 -9.459 -2.372 8.832 1.00 0.00 C ATOM 314 C TRP A 21 -8.996 -2.327 10.289 1.00 0.00 C ATOM 315 O TRP A 21 -8.224 -1.473 10.676 1.00 0.00 O ATOM 316 CB TRP A 21 -10.702 -1.509 8.629 1.00 0.00 C ATOM 317 CG TRP A 21 -10.979 -1.399 7.166 1.00 0.00 C ATOM 318 CD1 TRP A 21 -11.738 -2.261 6.453 1.00 0.00 C ATOM 319 CD2 TRP A 21 -10.504 -0.395 6.225 1.00 0.00 C ATOM 320 NE1 TRP A 21 -11.760 -1.850 5.133 1.00 0.00 N ATOM 321 CE2 TRP A 21 -11.015 -0.702 4.943 1.00 0.00 C ATOM 322 CE3 TRP A 21 -9.689 0.744 6.359 1.00 0.00 C ATOM 323 CZ2 TRP A 21 -10.727 0.091 3.832 1.00 0.00 C ATOM 324 CZ3 TRP A 21 -9.397 1.545 5.243 1.00 0.00 C ATOM 325 CH2 TRP A 21 -9.914 1.218 3.982 1.00 0.00 C ATOM 0 H TRP A 21 -10.794 -3.812 7.993 1.00 0.00 H new ATOM 0 HA TRP A 21 -8.616 -2.024 8.235 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.556 -1.951 9.142 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -10.549 -0.519 9.059 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.244 -3.129 6.850 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -12.264 -2.335 4.391 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -9.285 1.004 7.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -11.129 -0.164 2.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.771 2.418 5.357 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -9.684 1.836 3.127 1.00 0.00 H new ATOM 336 N THR A 22 -9.452 -3.240 11.101 1.00 0.00 N ATOM 337 CA THR A 22 -9.022 -3.238 12.527 1.00 0.00 C ATOM 338 C THR A 22 -7.495 -3.292 12.608 1.00 0.00 C ATOM 339 O THR A 22 -6.889 -2.708 13.484 1.00 0.00 O ATOM 340 CB THR A 22 -9.636 -4.499 13.133 1.00 0.00 C ATOM 341 OG1 THR A 22 -9.529 -5.568 12.204 1.00 0.00 O ATOM 342 CG2 THR A 22 -11.109 -4.245 13.457 1.00 0.00 C ATOM 0 H THR A 22 -10.100 -3.983 10.841 1.00 0.00 H new ATOM 0 HA THR A 22 -9.342 -2.340 13.056 1.00 0.00 H new ATOM 0 HB THR A 22 -9.106 -4.760 14.049 1.00 0.00 H new ATOM 0 HG1 THR A 22 -10.424 -5.900 11.982 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.547 -5.145 13.889 1.00 0.00 H new ATOM 0 HG22 THR A 22 -11.188 -3.424 14.170 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.643 -3.985 12.543 1.00 0.00 H new ATOM 350 N TRP A 23 -6.871 -3.986 11.695 1.00 0.00 N ATOM 351 CA TRP A 23 -5.386 -4.074 11.712 1.00 0.00 C ATOM 352 C TRP A 23 -4.787 -3.277 10.554 1.00 0.00 C ATOM 353 O TRP A 23 -3.624 -3.416 10.244 1.00 0.00 O ATOM 354 CB TRP A 23 -5.062 -5.559 11.542 1.00 0.00 C ATOM 355 CG TRP A 23 -5.664 -6.364 12.653 1.00 0.00 C ATOM 356 CD1 TRP A 23 -6.065 -5.879 13.853 1.00 0.00 C ATOM 357 CD2 TRP A 23 -5.930 -7.794 12.683 1.00 0.00 C ATOM 358 NE1 TRP A 23 -6.565 -6.922 14.612 1.00 0.00 N ATOM 359 CE2 TRP A 23 -6.502 -8.124 13.934 1.00 0.00 C ATOM 360 CE3 TRP A 23 -5.732 -8.826 11.750 1.00 0.00 C ATOM 361 CZ2 TRP A 23 -6.866 -9.434 14.248 1.00 0.00 C ATOM 362 CZ3 TRP A 23 -6.096 -10.147 12.062 1.00 0.00 C ATOM 363 CH2 TRP A 23 -6.661 -10.450 13.309 1.00 0.00 C ATOM 0 H TRP A 23 -7.327 -4.496 10.938 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.973 -3.665 12.634 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.443 -5.912 10.583 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.981 -5.701 11.528 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -6.004 -4.847 14.166 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.935 -6.816 15.557 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.297 -8.602 10.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.303 -9.662 15.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.940 -10.933 11.338 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.938 -11.467 13.544 1.00 0.00 H new ATOM 374 N VAL A 24 -5.561 -2.447 9.908 1.00 0.00 N ATOM 375 CA VAL A 24 -5.003 -1.657 8.774 1.00 0.00 C ATOM 376 C VAL A 24 -4.596 -0.261 9.254 1.00 0.00 C ATOM 377 O VAL A 24 -5.305 0.382 10.000 1.00 0.00 O ATOM 378 CB VAL A 24 -6.122 -1.572 7.738 1.00 0.00 C ATOM 379 CG1 VAL A 24 -5.620 -0.793 6.520 1.00 0.00 C ATOM 380 CG2 VAL A 24 -6.520 -2.986 7.306 1.00 0.00 C ATOM 0 H VAL A 24 -6.546 -2.283 10.114 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.111 -2.121 8.354 1.00 0.00 H new ATOM 0 HB VAL A 24 -6.985 -1.065 8.169 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.414 -0.729 5.776 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.327 0.211 6.826 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.760 -1.306 6.089 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.319 -2.929 6.566 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.657 -3.490 6.870 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.868 -3.547 8.173 1.00 0.00 H new ATOM 390 N ARG A 25 -3.450 0.206 8.837 1.00 0.00 N ATOM 391 CA ARG A 25 -2.990 1.555 9.277 1.00 0.00 C ATOM 392 C ARG A 25 -2.986 2.535 8.100 1.00 0.00 C ATOM 393 O ARG A 25 -3.560 3.603 8.168 1.00 0.00 O ATOM 394 CB ARG A 25 -1.569 1.330 9.792 1.00 0.00 C ATOM 395 CG ARG A 25 -1.036 2.624 10.409 1.00 0.00 C ATOM 396 CD ARG A 25 0.468 2.489 10.657 1.00 0.00 C ATOM 397 NE ARG A 25 0.913 3.847 11.075 1.00 0.00 N ATOM 398 CZ ARG A 25 1.160 4.758 10.174 1.00 0.00 C ATOM 399 NH1 ARG A 25 2.332 4.809 9.601 1.00 0.00 N ATOM 400 NH2 ARG A 25 0.236 5.620 9.846 1.00 0.00 N ATOM 0 H ARG A 25 -2.813 -0.287 8.211 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.643 1.986 10.037 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.563 0.532 10.534 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.922 1.011 8.975 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.232 3.465 9.743 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.553 2.833 11.346 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.676 1.750 11.431 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.989 2.163 9.757 1.00 0.00 H new ATOM 0 HE ARG A 25 1.025 4.065 12.065 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.055 4.137 9.858 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.525 5.521 8.897 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.679 5.582 10.294 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.430 6.332 9.142 1.00 0.00 H new ATOM 414 N SER A 26 -2.341 2.183 7.020 1.00 0.00 N ATOM 415 CA SER A 26 -2.303 3.102 5.845 1.00 0.00 C ATOM 416 C SER A 26 -1.774 2.360 4.619 1.00 0.00 C ATOM 417 O SER A 26 -1.884 1.155 4.521 1.00 0.00 O ATOM 418 CB SER A 26 -1.344 4.221 6.247 1.00 0.00 C ATOM 419 OG SER A 26 -0.035 3.689 6.390 1.00 0.00 O ATOM 0 H SER A 26 -1.840 1.302 6.900 1.00 0.00 H new ATOM 0 HA SER A 26 -3.290 3.486 5.587 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.349 5.008 5.493 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.669 4.675 7.183 1.00 0.00 H new ATOM 0 HG SER A 26 0.583 4.405 6.646 1.00 0.00 H new ATOM 425 N TYR A 27 -1.199 3.063 3.684 1.00 0.00 N ATOM 426 CA TYR A 27 -0.667 2.374 2.475 1.00 0.00 C ATOM 427 C TYR A 27 0.457 3.202 1.826 1.00 0.00 C ATOM 428 O TYR A 27 0.921 4.178 2.381 1.00 0.00 O ATOM 429 CB TYR A 27 -1.877 2.227 1.536 1.00 0.00 C ATOM 430 CG TYR A 27 -2.198 3.550 0.873 1.00 0.00 C ATOM 431 CD1 TYR A 27 -3.066 4.456 1.494 1.00 0.00 C ATOM 432 CD2 TYR A 27 -1.621 3.865 -0.363 1.00 0.00 C ATOM 433 CE1 TYR A 27 -3.356 5.679 0.878 1.00 0.00 C ATOM 434 CE2 TYR A 27 -1.910 5.088 -0.978 1.00 0.00 C ATOM 435 CZ TYR A 27 -2.778 5.995 -0.358 1.00 0.00 C ATOM 436 OH TYR A 27 -3.064 7.202 -0.965 1.00 0.00 O ATOM 0 H TYR A 27 -1.075 4.075 3.703 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.225 1.406 2.711 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.666 1.475 0.776 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.742 1.877 2.100 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.511 4.212 2.447 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.953 3.164 -0.842 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.025 6.379 1.356 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.464 5.332 -1.931 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.580 7.263 -1.815 1.00 0.00 H new ATOM 446 N GLU A 28 0.889 2.819 0.654 1.00 0.00 N ATOM 447 CA GLU A 28 1.974 3.583 -0.034 1.00 0.00 C ATOM 448 C GLU A 28 2.256 2.977 -1.414 1.00 0.00 C ATOM 449 O GLU A 28 2.286 1.773 -1.580 1.00 0.00 O ATOM 450 CB GLU A 28 3.201 3.452 0.873 1.00 0.00 C ATOM 451 CG GLU A 28 3.477 1.974 1.159 1.00 0.00 C ATOM 452 CD GLU A 28 4.853 1.833 1.812 1.00 0.00 C ATOM 453 OE1 GLU A 28 5.692 2.687 1.573 1.00 0.00 O ATOM 454 OE2 GLU A 28 5.045 0.874 2.540 1.00 0.00 O ATOM 0 H GLU A 28 0.538 2.010 0.142 1.00 0.00 H new ATOM 0 HA GLU A 28 1.701 4.626 -0.194 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.068 3.908 0.395 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.033 3.988 1.807 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.707 1.569 1.816 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.441 1.400 0.233 1.00 0.00 H new ATOM 461 N PHE A 29 2.463 3.803 -2.405 1.00 0.00 N ATOM 462 CA PHE A 29 2.742 3.276 -3.774 1.00 0.00 C ATOM 463 C PHE A 29 4.217 2.885 -3.902 1.00 0.00 C ATOM 464 O PHE A 29 5.053 3.320 -3.134 1.00 0.00 O ATOM 465 CB PHE A 29 2.413 4.435 -4.716 1.00 0.00 C ATOM 466 CG PHE A 29 1.280 4.040 -5.635 1.00 0.00 C ATOM 467 CD1 PHE A 29 1.493 3.091 -6.642 1.00 0.00 C ATOM 468 CD2 PHE A 29 0.018 4.627 -5.482 1.00 0.00 C ATOM 469 CE1 PHE A 29 0.444 2.728 -7.496 1.00 0.00 C ATOM 470 CE2 PHE A 29 -1.030 4.265 -6.336 1.00 0.00 C ATOM 471 CZ PHE A 29 -0.818 3.315 -7.343 1.00 0.00 C ATOM 0 H PHE A 29 2.451 4.820 -2.326 1.00 0.00 H new ATOM 0 HA PHE A 29 2.157 2.385 -4.000 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.135 5.317 -4.139 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.293 4.701 -5.302 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.467 2.639 -6.760 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.147 5.359 -4.705 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.608 1.995 -8.272 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.003 4.719 -6.218 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.627 3.035 -8.001 1.00 0.00 H new ATOM 481 N THR A 30 4.544 2.069 -4.867 1.00 0.00 N ATOM 482 CA THR A 30 5.964 1.652 -5.044 1.00 0.00 C ATOM 483 C THR A 30 6.717 2.681 -5.893 1.00 0.00 C ATOM 484 O THR A 30 6.131 3.593 -6.442 1.00 0.00 O ATOM 485 CB THR A 30 5.895 0.306 -5.766 1.00 0.00 C ATOM 486 OG1 THR A 30 4.949 0.384 -6.823 1.00 0.00 O ATOM 487 CG2 THR A 30 5.475 -0.785 -4.779 1.00 0.00 C ATOM 0 H THR A 30 3.889 1.673 -5.541 1.00 0.00 H new ATOM 0 HA THR A 30 6.494 1.578 -4.094 1.00 0.00 H new ATOM 0 HB THR A 30 6.876 0.063 -6.175 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.843 1.318 -7.099 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.426 -1.744 -5.295 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.204 -0.845 -3.971 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.495 -0.545 -4.367 1.00 0.00 H new ATOM 495 N SER A 31 8.011 2.544 -6.003 1.00 0.00 N ATOM 496 CA SER A 31 8.800 3.516 -6.815 1.00 0.00 C ATOM 497 C SER A 31 8.631 3.224 -8.309 1.00 0.00 C ATOM 498 O SER A 31 8.076 2.216 -8.696 1.00 0.00 O ATOM 499 CB SER A 31 10.251 3.300 -6.389 1.00 0.00 C ATOM 500 OG SER A 31 10.532 1.907 -6.368 1.00 0.00 O ATOM 0 H SER A 31 8.556 1.801 -5.566 1.00 0.00 H new ATOM 0 HA SER A 31 8.475 4.544 -6.656 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.924 3.808 -7.079 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.421 3.732 -5.403 1.00 0.00 H new ATOM 0 HG SER A 31 9.931 1.443 -6.988 1.00 0.00 H new ATOM 506 N ASN A 32 9.108 4.101 -9.153 1.00 0.00 N ATOM 507 CA ASN A 32 8.975 3.874 -10.621 1.00 0.00 C ATOM 508 C ASN A 32 10.187 3.102 -11.162 1.00 0.00 C ATOM 509 O ASN A 32 10.326 2.914 -12.354 1.00 0.00 O ATOM 510 CB ASN A 32 8.921 5.274 -11.232 1.00 0.00 C ATOM 511 CG ASN A 32 7.465 5.735 -11.332 1.00 0.00 C ATOM 512 OD1 ASN A 32 6.975 6.426 -10.462 1.00 0.00 O ATOM 513 ND2 ASN A 32 6.750 5.381 -12.364 1.00 0.00 N ATOM 0 H ASN A 32 9.583 4.964 -8.889 1.00 0.00 H new ATOM 0 HA ASN A 32 8.092 3.282 -10.864 1.00 0.00 H new ATOM 0 HB2 ASN A 32 9.492 5.971 -10.619 1.00 0.00 H new ATOM 0 HB3 ASN A 32 9.380 5.268 -12.221 1.00 0.00 H new ATOM 0 HD21 ASN A 32 5.779 5.685 -12.440 1.00 0.00 H new ATOM 0 HD22 ASN A 32 7.162 4.801 -13.095 1.00 0.00 H new ATOM 520 N SER A 33 11.063 2.653 -10.302 1.00 0.00 N ATOM 521 CA SER A 33 12.255 1.899 -10.778 1.00 0.00 C ATOM 522 C SER A 33 12.056 0.398 -10.554 1.00 0.00 C ATOM 523 O SER A 33 12.938 -0.293 -10.083 1.00 0.00 O ATOM 524 CB SER A 33 13.418 2.419 -9.935 1.00 0.00 C ATOM 525 OG SER A 33 14.637 1.888 -10.439 1.00 0.00 O ATOM 0 H SER A 33 11.003 2.777 -9.291 1.00 0.00 H new ATOM 0 HA SER A 33 12.432 2.039 -11.844 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.444 3.508 -9.962 1.00 0.00 H new ATOM 0 HB3 SER A 33 13.285 2.129 -8.893 1.00 0.00 H new ATOM 0 HG SER A 33 14.613 0.910 -10.390 1.00 0.00 H new ATOM 531 N CYS A 34 10.900 -0.110 -10.882 1.00 0.00 N ATOM 532 CA CYS A 34 10.640 -1.564 -10.684 1.00 0.00 C ATOM 533 C CYS A 34 9.950 -2.153 -11.918 1.00 0.00 C ATOM 534 O CYS A 34 9.731 -1.473 -12.901 1.00 0.00 O ATOM 535 CB CYS A 34 9.731 -1.629 -9.463 1.00 0.00 C ATOM 536 SG CYS A 34 10.647 -1.019 -8.027 1.00 0.00 S ATOM 0 H CYS A 34 10.124 0.419 -11.279 1.00 0.00 H new ATOM 0 HA CYS A 34 11.555 -2.139 -10.540 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.837 -1.027 -9.625 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.399 -2.653 -9.293 1.00 0.00 H new ATOM 541 N SER A 35 9.616 -3.413 -11.880 1.00 0.00 N ATOM 542 CA SER A 35 8.953 -4.040 -13.059 1.00 0.00 C ATOM 543 C SER A 35 7.437 -3.845 -12.997 1.00 0.00 C ATOM 544 O SER A 35 6.817 -3.428 -13.955 1.00 0.00 O ATOM 545 CB SER A 35 9.305 -5.524 -12.966 1.00 0.00 C ATOM 546 OG SER A 35 10.447 -5.787 -13.769 1.00 0.00 O ATOM 0 H SER A 35 9.773 -4.035 -11.087 1.00 0.00 H new ATOM 0 HA SER A 35 9.285 -3.595 -13.997 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.504 -5.798 -11.930 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.464 -6.131 -13.300 1.00 0.00 H new ATOM 0 HG SER A 35 10.676 -6.738 -13.710 1.00 0.00 H new ATOM 552 N GLN A 36 6.830 -4.152 -11.883 1.00 0.00 N ATOM 553 CA GLN A 36 5.350 -3.992 -11.777 1.00 0.00 C ATOM 554 C GLN A 36 4.990 -2.974 -10.691 1.00 0.00 C ATOM 555 O GLN A 36 4.934 -3.295 -9.520 1.00 0.00 O ATOM 556 CB GLN A 36 4.829 -5.380 -11.400 1.00 0.00 C ATOM 557 CG GLN A 36 4.249 -6.063 -12.639 1.00 0.00 C ATOM 558 CD GLN A 36 4.677 -7.532 -12.660 1.00 0.00 C ATOM 559 OE1 GLN A 36 4.634 -8.204 -11.648 1.00 0.00 O ATOM 560 NE2 GLN A 36 5.089 -8.064 -13.778 1.00 0.00 N ATOM 0 H GLN A 36 7.292 -4.505 -11.045 1.00 0.00 H new ATOM 0 HA GLN A 36 4.913 -3.625 -12.706 1.00 0.00 H new ATOM 0 HB2 GLN A 36 5.637 -5.982 -10.985 1.00 0.00 H new ATOM 0 HB3 GLN A 36 4.065 -5.295 -10.627 1.00 0.00 H new ATOM 0 HG2 GLN A 36 3.161 -5.990 -12.632 1.00 0.00 H new ATOM 0 HG3 GLN A 36 4.596 -5.559 -13.541 1.00 0.00 H new ATOM 0 HE21 GLN A 36 5.125 -7.501 -14.628 1.00 0.00 H new ATOM 0 HE22 GLN A 36 5.375 -9.043 -13.802 1.00 0.00 H new ATOM 569 N ARG A 37 4.730 -1.752 -11.070 1.00 0.00 N ATOM 570 CA ARG A 37 4.356 -0.723 -10.057 1.00 0.00 C ATOM 571 C ARG A 37 3.106 -1.183 -9.303 1.00 0.00 C ATOM 572 O ARG A 37 2.162 -1.667 -9.896 1.00 0.00 O ATOM 573 CB ARG A 37 4.063 0.540 -10.869 1.00 0.00 C ATOM 574 CG ARG A 37 4.376 1.778 -10.027 1.00 0.00 C ATOM 575 CD ARG A 37 3.351 2.874 -10.330 1.00 0.00 C ATOM 576 NE ARG A 37 3.636 3.289 -11.732 1.00 0.00 N ATOM 577 CZ ARG A 37 3.367 4.506 -12.120 1.00 0.00 C ATOM 578 NH1 ARG A 37 3.703 5.519 -11.368 1.00 0.00 N ATOM 579 NH2 ARG A 37 2.764 4.711 -13.259 1.00 0.00 N ATOM 0 H ARG A 37 4.760 -1.422 -12.035 1.00 0.00 H new ATOM 0 HA ARG A 37 5.138 -0.553 -9.317 1.00 0.00 H new ATOM 0 HB2 ARG A 37 4.663 0.546 -11.779 1.00 0.00 H new ATOM 0 HB3 ARG A 37 3.017 0.552 -11.176 1.00 0.00 H new ATOM 0 HG2 ARG A 37 4.352 1.526 -8.967 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.382 2.135 -10.247 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.332 2.501 -10.228 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.454 3.712 -9.641 1.00 0.00 H new ATOM 0 HE ARG A 37 4.041 2.622 -12.389 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.175 5.359 -10.478 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.493 6.470 -11.670 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.502 3.920 -13.847 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.554 5.662 -13.561 1.00 0.00 H new ATOM 593 N ALA A 38 3.087 -1.053 -8.004 1.00 0.00 N ATOM 594 CA ALA A 38 1.891 -1.505 -7.240 1.00 0.00 C ATOM 595 C ALA A 38 1.710 -0.691 -5.955 1.00 0.00 C ATOM 596 O ALA A 38 2.538 0.123 -5.595 1.00 0.00 O ATOM 597 CB ALA A 38 2.174 -2.968 -6.904 1.00 0.00 C ATOM 0 H ALA A 38 3.841 -0.657 -7.443 1.00 0.00 H new ATOM 0 HA ALA A 38 0.974 -1.376 -7.815 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.338 -3.380 -6.338 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.302 -3.535 -7.826 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.084 -3.035 -6.307 1.00 0.00 H new ATOM 603 N VAL A 39 0.629 -0.920 -5.260 1.00 0.00 N ATOM 604 CA VAL A 39 0.375 -0.181 -3.989 1.00 0.00 C ATOM 605 C VAL A 39 0.529 -1.135 -2.804 1.00 0.00 C ATOM 606 O VAL A 39 0.453 -2.337 -2.955 1.00 0.00 O ATOM 607 CB VAL A 39 -1.072 0.303 -4.097 1.00 0.00 C ATOM 608 CG1 VAL A 39 -1.431 1.126 -2.858 1.00 0.00 C ATOM 609 CG2 VAL A 39 -1.229 1.171 -5.347 1.00 0.00 C ATOM 0 H VAL A 39 -0.094 -1.591 -5.519 1.00 0.00 H new ATOM 0 HA VAL A 39 1.070 0.645 -3.837 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.737 -0.558 -4.166 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.462 1.470 -2.936 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.321 0.508 -1.967 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.766 1.986 -2.787 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.260 1.516 -5.423 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.563 2.031 -5.279 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.976 0.585 -6.231 1.00 0.00 H new ATOM 619 N ILE A 40 0.752 -0.620 -1.627 1.00 0.00 N ATOM 620 CA ILE A 40 0.915 -1.516 -0.449 1.00 0.00 C ATOM 621 C ILE A 40 0.014 -1.059 0.702 1.00 0.00 C ATOM 622 O ILE A 40 -0.022 0.101 1.047 1.00 0.00 O ATOM 623 CB ILE A 40 2.386 -1.380 -0.059 1.00 0.00 C ATOM 624 CG1 ILE A 40 3.265 -1.931 -1.181 1.00 0.00 C ATOM 625 CG2 ILE A 40 2.652 -2.167 1.222 1.00 0.00 C ATOM 626 CD1 ILE A 40 4.563 -1.127 -1.255 1.00 0.00 C ATOM 0 H ILE A 40 0.828 0.378 -1.430 1.00 0.00 H new ATOM 0 HA ILE A 40 0.639 -2.546 -0.674 1.00 0.00 H new ATOM 0 HB ILE A 40 2.619 -0.328 0.105 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.486 -2.983 -1.000 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.736 -1.875 -2.132 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.702 -2.069 1.498 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.027 -1.776 2.025 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.417 -3.219 1.058 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.190 -1.520 -2.055 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.332 -0.081 -1.456 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.094 -1.206 -0.306 1.00 0.00 H new ATOM 638 N PHE A 41 -0.687 -1.972 1.315 1.00 0.00 N ATOM 639 CA PHE A 41 -1.562 -1.604 2.463 1.00 0.00 C ATOM 640 C PHE A 41 -0.834 -1.961 3.757 1.00 0.00 C ATOM 641 O PHE A 41 -0.518 -3.111 3.997 1.00 0.00 O ATOM 642 CB PHE A 41 -2.821 -2.459 2.306 1.00 0.00 C ATOM 643 CG PHE A 41 -3.642 -1.955 1.143 1.00 0.00 C ATOM 644 CD1 PHE A 41 -3.888 -0.585 0.998 1.00 0.00 C ATOM 645 CD2 PHE A 41 -4.160 -2.861 0.211 1.00 0.00 C ATOM 646 CE1 PHE A 41 -4.651 -0.120 -0.079 1.00 0.00 C ATOM 647 CE2 PHE A 41 -4.924 -2.398 -0.866 1.00 0.00 C ATOM 648 CZ PHE A 41 -5.170 -1.027 -1.012 1.00 0.00 C ATOM 0 H PHE A 41 -0.691 -2.962 1.069 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.808 -0.543 2.489 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -2.546 -3.501 2.144 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.411 -2.424 3.222 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.489 0.114 1.718 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -3.970 -3.918 0.323 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.840 0.938 -0.191 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -5.324 -3.098 -1.585 1.00 0.00 H new ATOM 0 HZ PHE A 41 -5.759 -0.669 -1.843 1.00 0.00 H new ATOM 658 N THR A 42 -0.538 -0.998 4.580 1.00 0.00 N ATOM 659 CA THR A 42 0.196 -1.307 5.830 1.00 0.00 C ATOM 660 C THR A 42 -0.779 -1.597 6.972 1.00 0.00 C ATOM 661 O THR A 42 -1.829 -0.995 7.078 1.00 0.00 O ATOM 662 CB THR A 42 1.040 -0.062 6.121 1.00 0.00 C ATOM 663 OG1 THR A 42 0.980 0.848 5.027 1.00 0.00 O ATOM 664 CG2 THR A 42 2.488 -0.488 6.342 1.00 0.00 C ATOM 0 H THR A 42 -0.772 -0.015 4.441 1.00 0.00 H new ATOM 0 HA THR A 42 0.818 -2.196 5.730 1.00 0.00 H new ATOM 0 HB THR A 42 0.650 0.433 7.010 1.00 0.00 H new ATOM 0 HG1 THR A 42 0.744 1.740 5.356 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.098 0.391 6.550 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.540 -1.174 7.187 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.862 -0.985 5.447 1.00 0.00 H new ATOM 672 N THR A 43 -0.441 -2.533 7.819 1.00 0.00 N ATOM 673 CA THR A 43 -1.348 -2.885 8.947 1.00 0.00 C ATOM 674 C THR A 43 -0.863 -2.262 10.259 1.00 0.00 C ATOM 675 O THR A 43 0.106 -1.529 10.294 1.00 0.00 O ATOM 676 CB THR A 43 -1.309 -4.412 9.030 1.00 0.00 C ATOM 677 OG1 THR A 43 -0.027 -4.877 8.630 1.00 0.00 O ATOM 678 CG2 THR A 43 -2.378 -5.001 8.108 1.00 0.00 C ATOM 0 H THR A 43 0.426 -3.069 7.777 1.00 0.00 H new ATOM 0 HA THR A 43 -2.358 -2.508 8.784 1.00 0.00 H new ATOM 0 HB THR A 43 -1.503 -4.725 10.056 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.117 -4.666 7.684 1.00 0.00 H new ATOM 0 HG21 THR A 43 -2.350 -6.089 8.167 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.361 -4.646 8.417 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.186 -4.688 7.082 1.00 0.00 H new ATOM 686 N LYS A 44 -1.538 -2.553 11.340 1.00 0.00 N ATOM 687 CA LYS A 44 -1.136 -1.985 12.659 1.00 0.00 C ATOM 688 C LYS A 44 -0.060 -2.857 13.315 1.00 0.00 C ATOM 689 O LYS A 44 0.601 -2.444 14.247 1.00 0.00 O ATOM 690 CB LYS A 44 -2.416 -1.997 13.496 1.00 0.00 C ATOM 691 CG LYS A 44 -3.303 -0.819 13.090 1.00 0.00 C ATOM 692 CD LYS A 44 -4.038 -0.286 14.320 1.00 0.00 C ATOM 693 CE LYS A 44 -3.643 1.173 14.558 1.00 0.00 C ATOM 694 NZ LYS A 44 -3.943 1.422 15.996 1.00 0.00 N ATOM 0 H LYS A 44 -2.355 -3.163 11.365 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.714 -0.985 12.564 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.950 -2.936 13.349 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.170 -1.933 14.556 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.697 -0.030 12.645 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.021 -1.135 12.333 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.116 -0.363 14.175 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.790 -0.888 15.194 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.588 1.337 14.341 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.209 1.846 13.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.698 2.404 16.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.956 1.265 16.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.384 0.772 16.585 1.00 0.00 H new ATOM 708 N ARG A 45 0.123 -4.060 12.841 1.00 0.00 N ATOM 709 CA ARG A 45 1.156 -4.948 13.446 1.00 0.00 C ATOM 710 C ARG A 45 2.555 -4.583 12.930 1.00 0.00 C ATOM 711 O ARG A 45 3.542 -5.162 13.337 1.00 0.00 O ATOM 712 CB ARG A 45 0.774 -6.359 12.999 1.00 0.00 C ATOM 713 CG ARG A 45 0.700 -7.279 14.219 1.00 0.00 C ATOM 714 CD ARG A 45 0.029 -8.597 13.825 1.00 0.00 C ATOM 715 NE ARG A 45 0.869 -9.143 12.725 1.00 0.00 N ATOM 716 CZ ARG A 45 0.322 -9.857 11.779 1.00 0.00 C ATOM 717 NH1 ARG A 45 -0.110 -11.061 12.037 1.00 0.00 N ATOM 718 NH2 ARG A 45 0.205 -9.366 10.575 1.00 0.00 N ATOM 0 H ARG A 45 -0.397 -4.465 12.063 1.00 0.00 H new ATOM 0 HA ARG A 45 1.189 -4.854 14.531 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.187 -6.341 12.485 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.509 -6.738 12.289 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.701 -7.470 14.605 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.137 -6.797 15.018 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.013 -9.286 14.669 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.997 -8.434 13.495 1.00 0.00 H new ATOM 0 HE ARG A 45 1.872 -8.959 12.710 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.020 -11.444 12.978 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.537 -11.619 11.298 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.541 -8.424 10.373 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.222 -9.924 9.836 1.00 0.00 H new ATOM 732 N GLY A 46 2.650 -3.629 12.042 1.00 0.00 N ATOM 733 CA GLY A 46 3.987 -3.239 11.513 1.00 0.00 C ATOM 734 C GLY A 46 4.301 -4.051 10.253 1.00 0.00 C ATOM 735 O GLY A 46 5.440 -4.174 9.852 1.00 0.00 O ATOM 0 H GLY A 46 1.862 -3.105 11.662 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.001 -2.174 11.283 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.753 -3.412 12.269 1.00 0.00 H new ATOM 739 N LYS A 47 3.299 -4.604 9.623 1.00 0.00 N ATOM 740 CA LYS A 47 3.545 -5.400 8.390 1.00 0.00 C ATOM 741 C LYS A 47 2.937 -4.691 7.178 1.00 0.00 C ATOM 742 O LYS A 47 1.835 -4.184 7.232 1.00 0.00 O ATOM 743 CB LYS A 47 2.849 -6.739 8.636 1.00 0.00 C ATOM 744 CG LYS A 47 3.828 -7.881 8.356 1.00 0.00 C ATOM 745 CD LYS A 47 4.065 -7.993 6.850 1.00 0.00 C ATOM 746 CE LYS A 47 5.160 -9.027 6.579 1.00 0.00 C ATOM 747 NZ LYS A 47 4.832 -9.594 5.240 1.00 0.00 N ATOM 0 H LYS A 47 2.322 -4.538 9.910 1.00 0.00 H new ATOM 0 HA LYS A 47 4.608 -5.528 8.184 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.495 -6.793 9.665 1.00 0.00 H new ATOM 0 HB3 LYS A 47 1.974 -6.830 7.993 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.772 -7.699 8.871 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.429 -8.819 8.743 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.143 -8.284 6.347 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.357 -7.024 6.444 1.00 0.00 H new ATOM 0 HE2 LYS A 47 6.148 -8.566 6.581 1.00 0.00 H new ATOM 0 HE3 LYS A 47 5.169 -9.803 7.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.540 -10.312 4.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 3.889 -10.032 5.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 4.838 -8.834 4.530 1.00 0.00 H new ATOM 761 N LYS A 48 3.647 -4.648 6.084 1.00 0.00 N ATOM 762 CA LYS A 48 3.106 -3.967 4.871 1.00 0.00 C ATOM 763 C LYS A 48 2.697 -5.008 3.825 1.00 0.00 C ATOM 764 O LYS A 48 3.463 -5.886 3.478 1.00 0.00 O ATOM 765 CB LYS A 48 4.247 -3.089 4.336 1.00 0.00 C ATOM 766 CG LYS A 48 4.936 -2.341 5.486 1.00 0.00 C ATOM 767 CD LYS A 48 5.250 -0.908 5.050 1.00 0.00 C ATOM 768 CE LYS A 48 6.628 -0.867 4.389 1.00 0.00 C ATOM 769 NZ LYS A 48 7.442 0.038 5.248 1.00 0.00 N ATOM 0 H LYS A 48 4.577 -5.054 5.976 1.00 0.00 H new ATOM 0 HA LYS A 48 2.222 -3.372 5.102 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.974 -3.708 3.810 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.855 -2.374 3.613 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.292 -2.332 6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.854 -2.855 5.769 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.490 -0.554 4.354 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.228 -0.241 5.912 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.069 -1.862 4.335 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.565 -0.491 3.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.403 0.116 4.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.002 0.980 5.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.491 -0.349 6.212 1.00 0.00 H new ATOM 783 N VAL A 49 1.496 -4.921 3.322 1.00 0.00 N ATOM 784 CA VAL A 49 1.040 -5.909 2.300 1.00 0.00 C ATOM 785 C VAL A 49 0.970 -5.249 0.919 1.00 0.00 C ATOM 786 O VAL A 49 0.485 -4.146 0.772 1.00 0.00 O ATOM 787 CB VAL A 49 -0.353 -6.340 2.764 1.00 0.00 C ATOM 788 CG1 VAL A 49 -0.932 -7.353 1.775 1.00 0.00 C ATOM 789 CG2 VAL A 49 -0.249 -6.984 4.149 1.00 0.00 C ATOM 0 H VAL A 49 0.810 -4.209 3.574 1.00 0.00 H new ATOM 0 HA VAL A 49 1.720 -6.756 2.210 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.005 -5.468 2.813 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.924 -7.659 2.107 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.004 -6.897 0.788 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.281 -8.226 1.725 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.240 -7.292 4.482 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.404 -7.855 4.097 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.164 -6.263 4.855 1.00 0.00 H new ATOM 799 N CYS A 50 1.459 -5.912 -0.096 1.00 0.00 N ATOM 800 CA CYS A 50 1.425 -5.317 -1.464 1.00 0.00 C ATOM 801 C CYS A 50 0.048 -5.520 -2.105 1.00 0.00 C ATOM 802 O CYS A 50 -0.717 -6.374 -1.704 1.00 0.00 O ATOM 803 CB CYS A 50 2.493 -6.074 -2.252 1.00 0.00 C ATOM 804 SG CYS A 50 4.119 -5.351 -1.917 1.00 0.00 S ATOM 0 H CYS A 50 1.880 -6.839 -0.037 1.00 0.00 H new ATOM 0 HA CYS A 50 1.610 -4.243 -1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.487 -7.128 -1.973 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.275 -6.026 -3.319 1.00 0.00 H new ATOM 809 N THR A 51 -0.265 -4.740 -3.103 1.00 0.00 N ATOM 810 CA THR A 51 -1.586 -4.876 -3.783 1.00 0.00 C ATOM 811 C THR A 51 -1.526 -4.229 -5.171 1.00 0.00 C ATOM 812 O THR A 51 -0.663 -3.419 -5.449 1.00 0.00 O ATOM 813 CB THR A 51 -2.578 -4.133 -2.885 1.00 0.00 C ATOM 814 OG1 THR A 51 -1.921 -3.044 -2.250 1.00 0.00 O ATOM 815 CG2 THR A 51 -3.124 -5.091 -1.826 1.00 0.00 C ATOM 0 H THR A 51 0.340 -4.010 -3.479 1.00 0.00 H new ATOM 0 HA THR A 51 -1.874 -5.917 -3.926 1.00 0.00 H new ATOM 0 HB THR A 51 -3.402 -3.754 -3.490 1.00 0.00 H new ATOM 0 HG1 THR A 51 -1.209 -2.706 -2.833 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.830 -4.562 -1.186 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.630 -5.924 -2.315 1.00 0.00 H new ATOM 0 HG23 THR A 51 -2.301 -5.472 -1.221 1.00 0.00 H new ATOM 823 N HIS A 52 -2.430 -4.577 -6.045 1.00 0.00 N ATOM 824 CA HIS A 52 -2.416 -3.981 -7.410 1.00 0.00 C ATOM 825 C HIS A 52 -3.369 -2.778 -7.479 1.00 0.00 C ATOM 826 O HIS A 52 -4.443 -2.811 -6.912 1.00 0.00 O ATOM 827 CB HIS A 52 -2.894 -5.099 -8.336 1.00 0.00 C ATOM 828 CG HIS A 52 -2.126 -5.044 -9.630 1.00 0.00 C ATOM 829 ND1 HIS A 52 -2.701 -5.370 -10.849 1.00 0.00 N ATOM 830 CD2 HIS A 52 -0.826 -4.701 -9.909 1.00 0.00 C ATOM 831 CE1 HIS A 52 -1.758 -5.218 -11.796 1.00 0.00 C ATOM 832 NE2 HIS A 52 -0.596 -4.812 -11.278 1.00 0.00 N ATOM 0 H HIS A 52 -3.178 -5.249 -5.872 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.428 -3.615 -7.689 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.751 -6.068 -7.857 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.961 -4.993 -8.530 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.093 -4.392 -9.178 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.921 -5.402 -12.848 1.00 0.00 H new ATOM 0 HE2 HIS A 52 0.273 -4.624 -11.778 1.00 0.00 H new ATOM 840 N PRO A 53 -2.944 -1.748 -8.172 1.00 0.00 N ATOM 841 CA PRO A 53 -3.779 -0.532 -8.306 1.00 0.00 C ATOM 842 C PRO A 53 -4.910 -0.772 -9.310 1.00 0.00 C ATOM 843 O PRO A 53 -5.986 -0.221 -9.193 1.00 0.00 O ATOM 844 CB PRO A 53 -2.805 0.518 -8.830 1.00 0.00 C ATOM 845 CG PRO A 53 -1.727 -0.255 -9.523 1.00 0.00 C ATOM 846 CD PRO A 53 -1.666 -1.619 -8.885 1.00 0.00 C ATOM 0 HA PRO A 53 -4.256 -0.235 -7.372 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -3.299 1.206 -9.516 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.398 1.118 -8.016 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -1.940 -0.339 -10.589 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.768 0.255 -9.429 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -1.548 -2.403 -9.633 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -0.820 -1.701 -8.202 1.00 0.00 H new ATOM 854 N ARG A 54 -4.671 -1.592 -10.297 1.00 0.00 N ATOM 855 CA ARG A 54 -5.730 -1.869 -11.309 1.00 0.00 C ATOM 856 C ARG A 54 -6.963 -2.474 -10.631 1.00 0.00 C ATOM 857 O ARG A 54 -8.072 -2.346 -11.111 1.00 0.00 O ATOM 858 CB ARG A 54 -5.102 -2.875 -12.274 1.00 0.00 C ATOM 859 CG ARG A 54 -5.908 -2.912 -13.574 1.00 0.00 C ATOM 860 CD ARG A 54 -5.053 -2.365 -14.720 1.00 0.00 C ATOM 861 NE ARG A 54 -4.106 -3.466 -15.052 1.00 0.00 N ATOM 862 CZ ARG A 54 -3.726 -3.648 -16.287 1.00 0.00 C ATOM 863 NH1 ARG A 54 -3.364 -2.628 -17.016 1.00 0.00 N ATOM 864 NH2 ARG A 54 -3.708 -4.853 -16.793 1.00 0.00 N ATOM 0 H ARG A 54 -3.789 -2.082 -10.446 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.060 -0.965 -11.820 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.069 -2.598 -12.483 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -5.080 -3.865 -11.819 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -6.218 -3.934 -13.793 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -6.816 -2.319 -13.468 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -5.668 -2.100 -15.580 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -4.520 -1.463 -14.419 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.755 -4.077 -14.315 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -3.378 -1.688 -16.620 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -3.067 -2.771 -17.981 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -3.991 -5.650 -16.223 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -3.411 -4.996 -17.758 1.00 0.00 H new ATOM 878 N LYS A 55 -6.778 -3.134 -9.520 1.00 0.00 N ATOM 879 CA LYS A 55 -7.940 -3.747 -8.815 1.00 0.00 C ATOM 880 C LYS A 55 -8.783 -2.663 -8.137 1.00 0.00 C ATOM 881 O LYS A 55 -8.293 -1.878 -7.349 1.00 0.00 O ATOM 882 CB LYS A 55 -7.322 -4.686 -7.781 1.00 0.00 C ATOM 883 CG LYS A 55 -6.953 -6.006 -8.461 1.00 0.00 C ATOM 884 CD LYS A 55 -6.711 -7.080 -7.400 1.00 0.00 C ATOM 885 CE LYS A 55 -5.476 -6.712 -6.576 1.00 0.00 C ATOM 886 NZ LYS A 55 -5.074 -7.978 -5.904 1.00 0.00 N ATOM 0 H LYS A 55 -5.873 -3.275 -9.070 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.606 -4.277 -9.495 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.436 -4.229 -7.341 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.026 -4.866 -6.968 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -7.754 -6.317 -9.132 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -6.059 -5.875 -9.071 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -7.582 -7.168 -6.751 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -6.569 -8.051 -7.875 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.676 -6.330 -7.211 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.704 -5.933 -5.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.136 -7.859 -4.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.708 -8.746 -6.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.096 -8.215 -6.166 1.00 0.00 H new ATOM 900 N LYS A 56 -10.048 -2.612 -8.450 1.00 0.00 N ATOM 901 CA LYS A 56 -10.935 -1.576 -7.843 1.00 0.00 C ATOM 902 C LYS A 56 -10.864 -1.610 -6.312 1.00 0.00 C ATOM 903 O LYS A 56 -10.662 -0.597 -5.673 1.00 0.00 O ATOM 904 CB LYS A 56 -12.341 -1.941 -8.319 1.00 0.00 C ATOM 905 CG LYS A 56 -13.047 -0.683 -8.828 1.00 0.00 C ATOM 906 CD LYS A 56 -13.720 -0.980 -10.169 1.00 0.00 C ATOM 907 CE LYS A 56 -14.595 0.208 -10.576 1.00 0.00 C ATOM 908 NZ LYS A 56 -15.891 -0.396 -10.991 1.00 0.00 N ATOM 0 H LYS A 56 -10.509 -3.246 -9.103 1.00 0.00 H new ATOM 0 HA LYS A 56 -10.641 -0.569 -8.139 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.286 -2.687 -9.112 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -12.910 -2.385 -7.502 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -13.790 -0.352 -8.102 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -12.328 0.129 -8.942 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -12.965 -1.168 -10.933 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -14.327 -1.882 -10.091 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -14.730 0.902 -9.746 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -14.142 0.771 -11.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -16.546 0.356 -11.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -15.732 -1.047 -11.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -16.301 -0.920 -10.192 1.00 0.00 H new ATOM 922 N TRP A 57 -11.040 -2.759 -5.717 1.00 0.00 N ATOM 923 CA TRP A 57 -10.996 -2.838 -4.225 1.00 0.00 C ATOM 924 C TRP A 57 -9.720 -2.161 -3.690 1.00 0.00 C ATOM 925 O TRP A 57 -9.726 -1.539 -2.646 1.00 0.00 O ATOM 926 CB TRP A 57 -11.055 -4.353 -3.905 1.00 0.00 C ATOM 927 CG TRP A 57 -9.694 -4.918 -3.614 1.00 0.00 C ATOM 928 CD1 TRP A 57 -8.926 -5.595 -4.497 1.00 0.00 C ATOM 929 CD2 TRP A 57 -8.938 -4.858 -2.371 1.00 0.00 C ATOM 930 NE1 TRP A 57 -7.744 -5.955 -3.873 1.00 0.00 N ATOM 931 CE2 TRP A 57 -7.705 -5.523 -2.562 1.00 0.00 C ATOM 932 CE3 TRP A 57 -9.202 -4.297 -1.108 1.00 0.00 C ATOM 933 CZ2 TRP A 57 -6.765 -5.627 -1.536 1.00 0.00 C ATOM 934 CZ3 TRP A 57 -8.257 -4.400 -0.073 1.00 0.00 C ATOM 935 CH2 TRP A 57 -7.042 -5.064 -0.288 1.00 0.00 C ATOM 0 H TRP A 57 -11.212 -3.643 -6.195 1.00 0.00 H new ATOM 0 HA TRP A 57 -11.820 -2.312 -3.744 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -11.707 -4.518 -3.047 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -11.496 -4.885 -4.748 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -9.191 -5.818 -5.520 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -6.993 -6.476 -4.326 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -10.136 -3.784 -0.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -5.830 -6.139 -1.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -8.468 -3.965 0.893 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -6.320 -5.141 0.511 1.00 0.00 H new ATOM 946 N VAL A 58 -8.633 -2.278 -4.402 1.00 0.00 N ATOM 947 CA VAL A 58 -7.365 -1.644 -3.937 1.00 0.00 C ATOM 948 C VAL A 58 -7.494 -0.121 -3.974 1.00 0.00 C ATOM 949 O VAL A 58 -7.221 0.558 -3.004 1.00 0.00 O ATOM 950 CB VAL A 58 -6.304 -2.116 -4.927 1.00 0.00 C ATOM 951 CG1 VAL A 58 -4.967 -1.444 -4.605 1.00 0.00 C ATOM 952 CG2 VAL A 58 -6.151 -3.634 -4.823 1.00 0.00 C ATOM 0 H VAL A 58 -8.567 -2.784 -5.285 1.00 0.00 H new ATOM 0 HA VAL A 58 -7.116 -1.917 -2.911 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.608 -1.849 -5.939 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -4.210 -1.782 -5.313 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.076 -0.362 -4.680 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -4.661 -1.709 -3.593 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -5.393 -3.973 -5.530 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -5.848 -3.901 -3.811 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -7.103 -4.112 -5.055 1.00 0.00 H new ATOM 962 N GLN A 59 -7.923 0.423 -5.082 1.00 0.00 N ATOM 963 CA GLN A 59 -8.080 1.899 -5.164 1.00 0.00 C ATOM 964 C GLN A 59 -9.082 2.344 -4.105 1.00 0.00 C ATOM 965 O GLN A 59 -9.018 3.443 -3.592 1.00 0.00 O ATOM 966 CB GLN A 59 -8.617 2.169 -6.570 1.00 0.00 C ATOM 967 CG GLN A 59 -7.576 1.741 -7.606 1.00 0.00 C ATOM 968 CD GLN A 59 -7.554 2.750 -8.754 1.00 0.00 C ATOM 969 OE1 GLN A 59 -6.833 3.726 -8.707 1.00 0.00 O ATOM 970 NE2 GLN A 59 -8.321 2.554 -9.791 1.00 0.00 N ATOM 0 H GLN A 59 -8.170 -0.090 -5.928 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.150 2.439 -4.989 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -9.547 1.623 -6.726 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -8.846 3.228 -6.686 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -6.591 1.679 -7.143 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -7.813 0.747 -7.986 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -8.926 1.734 -9.830 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -8.315 3.221 -10.563 1.00 0.00 H new ATOM 979 N LYS A 60 -10.000 1.482 -3.766 1.00 0.00 N ATOM 980 CA LYS A 60 -11.001 1.834 -2.728 1.00 0.00 C ATOM 981 C LYS A 60 -10.328 1.811 -1.355 1.00 0.00 C ATOM 982 O LYS A 60 -10.606 2.628 -0.500 1.00 0.00 O ATOM 983 CB LYS A 60 -12.077 0.751 -2.825 1.00 0.00 C ATOM 984 CG LYS A 60 -12.957 1.016 -4.048 1.00 0.00 C ATOM 985 CD LYS A 60 -13.726 2.323 -3.850 1.00 0.00 C ATOM 986 CE LYS A 60 -13.397 3.288 -4.992 1.00 0.00 C ATOM 987 NZ LYS A 60 -14.698 3.923 -5.344 1.00 0.00 N ATOM 0 H LYS A 60 -10.098 0.548 -4.165 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.426 2.828 -2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -11.613 -0.232 -2.904 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -12.685 0.745 -1.920 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -12.342 1.076 -4.946 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.654 0.190 -4.194 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -14.798 2.126 -3.824 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -13.461 2.772 -2.893 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.665 4.033 -4.681 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.971 2.760 -5.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -14.555 4.599 -6.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -15.373 3.190 -5.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -15.076 4.424 -4.514 1.00 0.00 H new ATOM 1001 N TYR A 61 -9.430 0.886 -1.145 1.00 0.00 N ATOM 1002 CA TYR A 61 -8.724 0.820 0.165 1.00 0.00 C ATOM 1003 C TYR A 61 -7.680 1.932 0.233 1.00 0.00 C ATOM 1004 O TYR A 61 -7.363 2.439 1.289 1.00 0.00 O ATOM 1005 CB TYR A 61 -8.051 -0.552 0.188 1.00 0.00 C ATOM 1006 CG TYR A 61 -8.841 -1.491 1.067 1.00 0.00 C ATOM 1007 CD1 TYR A 61 -10.105 -1.931 0.661 1.00 0.00 C ATOM 1008 CD2 TYR A 61 -8.308 -1.922 2.288 1.00 0.00 C ATOM 1009 CE1 TYR A 61 -10.837 -2.803 1.474 1.00 0.00 C ATOM 1010 CE2 TYR A 61 -9.040 -2.795 3.101 1.00 0.00 C ATOM 1011 CZ TYR A 61 -10.305 -3.236 2.694 1.00 0.00 C ATOM 1012 OH TYR A 61 -11.027 -4.096 3.496 1.00 0.00 O ATOM 0 H TYR A 61 -9.156 0.175 -1.823 1.00 0.00 H new ATOM 0 HA TYR A 61 -9.397 0.949 1.013 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -7.986 -0.953 -0.823 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -7.031 -0.461 0.561 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.516 -1.598 -0.280 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -7.333 -1.581 2.602 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -11.813 -3.142 1.160 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.629 -3.129 4.042 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.455 -4.426 4.220 1.00 0.00 H new ATOM 1022 N ILE A 62 -7.150 2.321 -0.894 1.00 0.00 N ATOM 1023 CA ILE A 62 -6.131 3.406 -0.911 1.00 0.00 C ATOM 1024 C ILE A 62 -6.809 4.757 -0.668 1.00 0.00 C ATOM 1025 O ILE A 62 -6.279 5.616 0.009 1.00 0.00 O ATOM 1026 CB ILE A 62 -5.525 3.347 -2.314 1.00 0.00 C ATOM 1027 CG1 ILE A 62 -4.786 2.019 -2.490 1.00 0.00 C ATOM 1028 CG2 ILE A 62 -4.544 4.505 -2.502 1.00 0.00 C ATOM 1029 CD1 ILE A 62 -4.600 1.730 -3.982 1.00 0.00 C ATOM 0 H ILE A 62 -7.381 1.931 -1.808 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.373 3.287 -0.137 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.320 3.426 -3.056 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -3.816 2.062 -1.994 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.349 1.213 -2.020 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.115 4.459 -3.503 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.070 5.451 -2.376 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.747 4.431 -1.762 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -4.073 0.784 -4.106 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -5.575 1.669 -4.465 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.019 2.531 -4.438 1.00 0.00 H new ATOM 1041 N SER A 63 -7.978 4.950 -1.213 1.00 0.00 N ATOM 1042 CA SER A 63 -8.691 6.242 -1.012 1.00 0.00 C ATOM 1043 C SER A 63 -9.309 6.285 0.388 1.00 0.00 C ATOM 1044 O SER A 63 -9.542 7.342 0.941 1.00 0.00 O ATOM 1045 CB SER A 63 -9.781 6.263 -2.082 1.00 0.00 C ATOM 1046 OG SER A 63 -9.329 7.019 -3.197 1.00 0.00 O ATOM 0 H SER A 63 -8.471 4.268 -1.789 1.00 0.00 H new ATOM 0 HA SER A 63 -8.026 7.102 -1.094 1.00 0.00 H new ATOM 0 HB2 SER A 63 -10.023 5.246 -2.391 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.695 6.699 -1.678 1.00 0.00 H new ATOM 0 HG SER A 63 -10.025 7.033 -3.886 1.00 0.00 H new ATOM 1052 N LEU A 64 -9.576 5.145 0.965 1.00 0.00 N ATOM 1053 CA LEU A 64 -10.178 5.125 2.328 1.00 0.00 C ATOM 1054 C LEU A 64 -9.078 5.192 3.394 1.00 0.00 C ATOM 1055 O LEU A 64 -9.148 5.975 4.319 1.00 0.00 O ATOM 1056 CB LEU A 64 -10.933 3.797 2.411 1.00 0.00 C ATOM 1057 CG LEU A 64 -12.399 4.017 2.029 1.00 0.00 C ATOM 1058 CD1 LEU A 64 -12.923 2.789 1.283 1.00 0.00 C ATOM 1059 CD2 LEU A 64 -13.230 4.234 3.296 1.00 0.00 C ATOM 0 H LEU A 64 -9.404 4.228 0.552 1.00 0.00 H new ATOM 0 HA LEU A 64 -10.837 5.976 2.501 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -10.478 3.066 1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -10.866 3.391 3.420 1.00 0.00 H new ATOM 0 HG LEU A 64 -12.478 4.894 1.387 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -13.967 2.946 1.011 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -12.333 2.632 0.380 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -12.843 1.912 1.925 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -14.274 4.391 3.024 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -13.150 3.357 3.938 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -12.859 5.109 3.829 1.00 0.00 H new ATOM 1071 N LEU A 65 -8.060 4.380 3.273 1.00 0.00 N ATOM 1072 CA LEU A 65 -6.964 4.412 4.288 1.00 0.00 C ATOM 1073 C LEU A 65 -6.437 5.841 4.448 1.00 0.00 C ATOM 1074 O LEU A 65 -6.165 6.295 5.541 1.00 0.00 O ATOM 1075 CB LEU A 65 -5.866 3.498 3.734 1.00 0.00 C ATOM 1076 CG LEU A 65 -5.957 2.120 4.397 1.00 0.00 C ATOM 1077 CD1 LEU A 65 -4.846 1.213 3.858 1.00 0.00 C ATOM 1078 CD2 LEU A 65 -5.790 2.271 5.908 1.00 0.00 C ATOM 0 H LEU A 65 -7.940 3.701 2.522 1.00 0.00 H new ATOM 0 HA LEU A 65 -7.307 4.082 5.269 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.972 3.400 2.654 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.886 3.937 3.920 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.928 1.678 4.175 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -4.914 0.234 4.332 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.958 1.103 2.779 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.875 1.656 4.079 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -5.855 1.291 6.381 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -4.818 2.715 6.124 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.578 2.915 6.299 1.00 0.00 H new