USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 353 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 51 HIS : no HD1:sc= -0.0932 X(o=3.5,f=3.2) USER MOD Set 1.2: A 52 SER OG : rot 166:sc= 2.32 USER MOD Set 1.3: A 55 SER OG : rot -64:sc= 1.26 USER MOD Set 2.1: A 29 SER OG : rot -130:sc= -0.358 USER MOD Set 2.2: A 36 HIS : +bothHN:sc= 0.856 K(o=0.5,f=-7.2!) USER MOD Single : A 16 GLN : amide:sc= -0.28 X(o=-0.28,f=0) USER MOD Single : A 28 TYR OH : rot -136:sc= 0.712 USER MOD Single : A 33 GLN : amide:sc= 1.22 K(o=1.2,f=-0.063) USER MOD Single : A 34 GLN : amide:sc= 0.222 K(o=0.22,f=-7.6!) USER MOD Single : A 40 TYR OH : rot -92:sc= 1.22 USER MOD Single : A 46 ASN : amide:sc= 0.177 K(o=0.18,f=-1.2) USER MOD Single : A 48 ASN : amide:sc= 2.05 K(o=2,f=-6.8!) USER MOD Single : A 49 ASN : amide:sc= 0.912 K(o=0.91,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -7.610 -1.516 0.478 1.00 1.00 N ATOM 115 CA ALA A 9 -6.820 -0.366 0.084 1.00 1.00 C ATOM 116 C ALA A 9 -5.711 -0.767 -0.883 1.00 1.00 C ATOM 117 O ALA A 9 -5.412 -0.005 -1.793 1.00 1.00 O ATOM 118 CB ALA A 9 -6.219 0.387 1.271 1.00 1.00 C ATOM 0 HA ALA A 9 -7.513 0.312 -0.414 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -5.640 1.236 0.908 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -7.020 0.744 1.918 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -5.568 -0.282 1.834 1.00 1.00 H new ATOM 124 N CYS A 10 -5.100 -1.943 -0.747 1.00 1.00 N ATOM 125 CA CYS A 10 -3.964 -2.266 -1.592 1.00 1.00 C ATOM 126 C CYS A 10 -4.383 -2.470 -3.055 1.00 1.00 C ATOM 127 O CYS A 10 -3.535 -2.379 -3.944 1.00 1.00 O ATOM 128 CB CYS A 10 -3.166 -3.398 -0.944 1.00 1.00 C ATOM 129 SG CYS A 10 -3.579 -5.115 -1.278 1.00 1.00 S ATOM 0 H CYS A 10 -5.366 -2.666 -0.078 1.00 1.00 H new ATOM 0 HA CYS A 10 -3.274 -1.425 -1.660 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.122 -3.258 -1.226 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -3.226 -3.257 0.135 1.00 1.00 H new ATOM 134 N VAL A 11 -5.678 -2.652 -3.331 1.00 1.00 N ATOM 135 CA VAL A 11 -6.233 -2.733 -4.685 1.00 1.00 C ATOM 136 C VAL A 11 -6.713 -1.348 -5.174 1.00 1.00 C ATOM 137 O VAL A 11 -6.808 -1.111 -6.381 1.00 1.00 O ATOM 138 CB VAL A 11 -7.348 -3.808 -4.687 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.046 -3.973 -6.046 1.00 1.00 C ATOM 140 CG2 VAL A 11 -6.787 -5.190 -4.300 1.00 1.00 C ATOM 0 H VAL A 11 -6.385 -2.749 -2.603 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.466 -3.036 -5.398 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.075 -3.450 -3.958 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -8.814 -4.743 -5.969 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.506 -3.028 -6.336 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -7.313 -4.265 -6.798 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -7.592 -5.925 -4.310 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.019 -5.484 -5.015 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.353 -5.140 -3.301 1.00 1.00 H new ATOM 150 N LEU A 12 -6.992 -0.418 -4.260 1.00 1.00 N ATOM 151 CA LEU A 12 -7.459 0.949 -4.500 1.00 1.00 C ATOM 152 C LEU A 12 -6.323 1.826 -5.042 1.00 1.00 C ATOM 153 O LEU A 12 -5.162 1.602 -4.713 1.00 1.00 O ATOM 154 CB LEU A 12 -8.073 1.408 -3.165 1.00 1.00 C ATOM 155 CG LEU A 12 -8.257 2.876 -2.760 1.00 1.00 C ATOM 156 CD1 LEU A 12 -9.649 3.427 -3.117 1.00 1.00 C ATOM 157 CD2 LEU A 12 -8.121 2.957 -1.229 1.00 1.00 C ATOM 0 H LEU A 12 -6.891 -0.613 -3.264 1.00 1.00 H new ATOM 0 HA LEU A 12 -8.218 1.022 -5.279 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -9.062 0.953 -3.114 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -7.470 0.950 -2.381 1.00 1.00 H new ATOM 0 HG LEU A 12 -7.510 3.462 -3.295 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -9.718 4.469 -2.806 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -9.802 3.359 -4.194 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -10.414 2.844 -2.604 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -8.247 3.991 -0.907 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -8.885 2.336 -0.762 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -7.134 2.602 -0.932 1.00 1.00 H new ATOM 169 N PRO A 13 -6.608 2.834 -5.886 1.00 1.00 N ATOM 170 CA PRO A 13 -5.587 3.747 -6.379 1.00 1.00 C ATOM 171 C PRO A 13 -5.099 4.680 -5.265 1.00 1.00 C ATOM 172 O PRO A 13 -5.596 4.656 -4.141 1.00 1.00 O ATOM 173 CB PRO A 13 -6.228 4.498 -7.551 1.00 1.00 C ATOM 174 CG PRO A 13 -7.735 4.394 -7.310 1.00 1.00 C ATOM 175 CD PRO A 13 -7.919 3.185 -6.392 1.00 1.00 C ATOM 0 HA PRO A 13 -4.693 3.221 -6.714 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -5.903 5.538 -7.578 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -5.949 4.052 -8.506 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -8.122 5.301 -6.846 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -8.274 4.260 -8.248 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -8.598 3.423 -5.573 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -8.358 2.350 -6.938 1.00 1.00 H new ATOM 183 N ALA A 14 -4.147 5.547 -5.600 1.00 1.00 N ATOM 184 CA ALA A 14 -3.645 6.581 -4.705 1.00 1.00 C ATOM 185 C ALA A 14 -3.883 7.948 -5.351 1.00 1.00 C ATOM 186 O ALA A 14 -4.085 8.023 -6.564 1.00 1.00 O ATOM 187 CB ALA A 14 -2.180 6.299 -4.383 1.00 1.00 C ATOM 0 H ALA A 14 -3.697 5.549 -6.515 1.00 1.00 H new ATOM 0 HA ALA A 14 -4.175 6.583 -3.753 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.800 7.070 -3.713 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -2.094 5.325 -3.901 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.598 6.300 -5.305 1.00 1.00 H new ATOM 193 N VAL A 15 -3.846 9.021 -4.558 1.00 1.00 N ATOM 194 CA VAL A 15 -4.184 10.380 -4.981 1.00 1.00 C ATOM 195 C VAL A 15 -3.200 11.368 -4.340 1.00 1.00 C ATOM 196 O VAL A 15 -2.647 11.098 -3.276 1.00 1.00 O ATOM 197 CB VAL A 15 -5.659 10.635 -4.575 1.00 1.00 C ATOM 198 CG1 VAL A 15 -6.089 12.109 -4.555 1.00 1.00 C ATOM 199 CG2 VAL A 15 -6.634 9.848 -5.465 1.00 1.00 C ATOM 0 H VAL A 15 -3.572 8.966 -3.577 1.00 1.00 H new ATOM 0 HA VAL A 15 -4.096 10.514 -6.059 1.00 1.00 H new ATOM 0 HB VAL A 15 -5.705 10.282 -3.545 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -7.136 12.179 -4.259 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -5.473 12.658 -3.843 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.964 12.538 -5.549 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -7.658 10.051 -5.151 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -6.505 10.153 -6.504 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -6.431 8.781 -5.372 1.00 1.00 H new ATOM 209 N GLN A 16 -2.993 12.508 -5.010 1.00 1.00 N ATOM 210 CA GLN A 16 -2.071 13.572 -4.607 1.00 1.00 C ATOM 211 C GLN A 16 -2.711 14.603 -3.670 1.00 1.00 C ATOM 212 O GLN A 16 -2.000 15.199 -2.862 1.00 1.00 O ATOM 213 CB GLN A 16 -1.576 14.330 -5.855 1.00 1.00 C ATOM 214 CG GLN A 16 -0.446 13.593 -6.575 1.00 1.00 C ATOM 215 CD GLN A 16 -0.009 14.308 -7.847 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.662 14.228 -8.879 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.102 15.025 -7.813 1.00 1.00 N ATOM 0 H GLN A 16 -3.482 12.721 -5.880 1.00 1.00 H new ATOM 0 HA GLN A 16 -1.256 13.081 -4.075 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -2.409 14.474 -6.543 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -1.230 15.321 -5.561 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.407 13.496 -5.904 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.773 12.583 -6.822 1.00 1.00 H new ATOM 0 HE21 GLN A 16 1.642 15.088 -6.950 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.419 15.515 -8.650 1.00 1.00 H new ATOM 226 N GLY A 17 -4.012 14.847 -3.818 1.00 1.00 N ATOM 227 CA GLY A 17 -4.738 15.883 -3.096 1.00 1.00 C ATOM 228 C GLY A 17 -4.567 17.266 -3.731 1.00 1.00 C ATOM 229 O GLY A 17 -3.851 17.424 -4.730 1.00 1.00 O ATOM 0 H GLY A 17 -4.602 14.316 -4.459 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -5.797 15.628 -3.067 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -4.390 15.915 -2.064 1.00 1.00 H new ATOM 233 N PRO A 18 -5.244 18.289 -3.185 1.00 1.00 N ATOM 234 CA PRO A 18 -5.242 19.639 -3.741 1.00 1.00 C ATOM 235 C PRO A 18 -3.891 20.345 -3.584 1.00 1.00 C ATOM 236 O PRO A 18 -3.562 21.224 -4.381 1.00 1.00 O ATOM 237 CB PRO A 18 -6.355 20.385 -2.996 1.00 1.00 C ATOM 238 CG PRO A 18 -6.451 19.652 -1.659 1.00 1.00 C ATOM 239 CD PRO A 18 -6.159 18.205 -2.053 1.00 1.00 C ATOM 0 HA PRO A 18 -5.413 19.614 -4.817 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.109 21.438 -2.859 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.298 20.347 -3.542 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.728 20.030 -0.936 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -7.438 19.758 -1.208 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -5.711 17.655 -1.225 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -7.074 17.680 -2.326 1.00 1.00 H new ATOM 247 N CYS A 19 -3.080 19.972 -2.593 1.00 1.00 N ATOM 248 CA CYS A 19 -1.780 20.576 -2.340 1.00 1.00 C ATOM 249 C CYS A 19 -0.831 20.283 -3.496 1.00 1.00 C ATOM 250 O CYS A 19 -1.014 19.330 -4.251 1.00 1.00 O ATOM 251 CB CYS A 19 -1.158 20.035 -1.048 1.00 1.00 C ATOM 252 SG CYS A 19 -2.275 19.913 0.357 1.00 1.00 S ATOM 0 H CYS A 19 -3.316 19.229 -1.935 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.932 21.651 -2.240 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -0.747 19.046 -1.250 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -0.322 20.678 -0.771 1.00 1.00 H new ATOM 257 N ARG A 20 0.204 21.113 -3.605 1.00 1.00 N ATOM 258 CA ARG A 20 1.320 20.970 -4.546 1.00 1.00 C ATOM 259 C ARG A 20 2.654 20.681 -3.852 1.00 1.00 C ATOM 260 O ARG A 20 3.697 20.653 -4.500 1.00 1.00 O ATOM 261 CB ARG A 20 1.411 22.144 -5.533 1.00 1.00 C ATOM 262 CG ARG A 20 0.500 22.134 -6.782 1.00 1.00 C ATOM 263 CD ARG A 20 -1.026 22.241 -6.625 1.00 1.00 C ATOM 264 NE ARG A 20 -1.684 20.940 -6.430 1.00 1.00 N ATOM 265 CZ ARG A 20 -1.959 19.963 -7.297 1.00 1.00 C ATOM 266 NH1 ARG A 20 -1.696 20.119 -8.594 1.00 1.00 N ATOM 267 NH2 ARG A 20 -2.495 18.825 -6.866 1.00 1.00 N ATOM 0 H ARG A 20 0.295 21.941 -3.016 1.00 1.00 H new ATOM 0 HA ARG A 20 1.097 20.085 -5.141 1.00 1.00 H new ATOM 0 HB2 ARG A 20 1.203 23.059 -4.979 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.443 22.208 -5.877 1.00 1.00 H new ATOM 0 HG2 ARG A 20 0.818 22.958 -7.421 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.706 21.212 -7.325 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -1.252 22.886 -5.776 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -1.442 22.722 -7.510 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.980 20.753 -5.472 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -1.282 20.989 -8.929 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -1.909 19.369 -9.251 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -2.696 18.699 -5.874 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -2.706 18.078 -7.528 1.00 1.00 H new ATOM 281 N GLY A 21 2.634 20.525 -2.533 1.00 1.00 N ATOM 282 CA GLY A 21 3.820 20.095 -1.802 1.00 1.00 C ATOM 283 C GLY A 21 3.834 18.588 -2.070 1.00 1.00 C ATOM 284 O GLY A 21 2.754 18.008 -2.193 1.00 1.00 O ATOM 0 H GLY A 21 1.813 20.689 -1.950 1.00 1.00 H new ATOM 0 HA2 GLY A 21 4.723 20.582 -2.168 1.00 1.00 H new ATOM 0 HA3 GLY A 21 3.746 20.319 -0.738 1.00 1.00 H new ATOM 288 N TRP A 22 4.989 17.925 -2.042 1.00 1.00 N ATOM 289 CA TRP A 22 5.084 16.527 -2.431 1.00 1.00 C ATOM 290 C TRP A 22 5.751 15.702 -1.342 1.00 1.00 C ATOM 291 O TRP A 22 6.960 15.770 -1.142 1.00 1.00 O ATOM 292 CB TRP A 22 5.810 16.424 -3.778 1.00 1.00 C ATOM 293 CG TRP A 22 5.208 17.155 -4.956 1.00 1.00 C ATOM 294 CD1 TRP A 22 5.938 17.825 -5.874 1.00 1.00 C ATOM 295 CD2 TRP A 22 3.808 17.321 -5.379 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.110 18.387 -6.823 1.00 1.00 N ATOM 297 CE2 TRP A 22 3.785 18.107 -6.572 1.00 1.00 C ATOM 298 CE3 TRP A 22 2.548 16.901 -4.895 1.00 1.00 C ATOM 299 CZ2 TRP A 22 2.594 18.453 -7.235 1.00 1.00 C ATOM 300 CZ3 TRP A 22 1.346 17.259 -5.530 1.00 1.00 C ATOM 301 CH2 TRP A 22 1.366 18.024 -6.707 1.00 1.00 C ATOM 0 H TRP A 22 5.874 18.340 -1.752 1.00 1.00 H new ATOM 0 HA TRP A 22 4.084 16.112 -2.556 1.00 1.00 H new ATOM 0 HB2 TRP A 22 6.827 16.790 -3.640 1.00 1.00 H new ATOM 0 HB3 TRP A 22 5.884 15.368 -4.040 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.015 17.909 -5.866 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.438 18.942 -7.613 1.00 1.00 H new ATOM 0 HE3 TRP A 22 2.507 16.285 -4.009 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.624 19.042 -8.140 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 0.402 16.944 -5.110 1.00 1.00 H new ATOM 0 HH2 TRP A 22 0.442 18.281 -7.203 1.00 1.00 H new ATOM 312 N GLU A 23 4.922 14.938 -0.648 1.00 1.00 N ATOM 313 CA GLU A 23 5.266 13.953 0.362 1.00 1.00 C ATOM 314 C GLU A 23 5.349 12.602 -0.385 1.00 1.00 C ATOM 315 O GLU A 23 4.339 12.160 -0.942 1.00 1.00 O ATOM 316 CB GLU A 23 4.162 14.005 1.442 1.00 1.00 C ATOM 317 CG GLU A 23 4.126 12.843 2.439 1.00 1.00 C ATOM 318 CD GLU A 23 5.267 12.741 3.445 1.00 1.00 C ATOM 319 OE1 GLU A 23 6.371 13.245 3.167 1.00 1.00 O ATOM 320 OE2 GLU A 23 4.993 12.079 4.479 1.00 1.00 O ATOM 0 H GLU A 23 3.913 14.996 -0.788 1.00 1.00 H new ATOM 0 HA GLU A 23 6.215 14.124 0.869 1.00 1.00 H new ATOM 0 HB2 GLU A 23 4.277 14.932 2.003 1.00 1.00 H new ATOM 0 HB3 GLU A 23 3.196 14.054 0.940 1.00 1.00 H new ATOM 0 HG2 GLU A 23 3.191 12.907 2.996 1.00 1.00 H new ATOM 0 HG3 GLU A 23 4.095 11.913 1.871 1.00 1.00 H new ATOM 327 N PRO A 24 6.522 11.954 -0.499 1.00 1.00 N ATOM 328 CA PRO A 24 6.668 10.657 -1.160 1.00 1.00 C ATOM 329 C PRO A 24 6.118 9.551 -0.256 1.00 1.00 C ATOM 330 O PRO A 24 6.678 9.252 0.800 1.00 1.00 O ATOM 331 CB PRO A 24 8.171 10.515 -1.417 1.00 1.00 C ATOM 332 CG PRO A 24 8.814 11.312 -0.281 1.00 1.00 C ATOM 333 CD PRO A 24 7.810 12.433 -0.014 1.00 1.00 C ATOM 0 HA PRO A 24 6.110 10.581 -2.094 1.00 1.00 H new ATOM 0 HB2 PRO A 24 8.483 9.471 -1.399 1.00 1.00 H new ATOM 0 HB3 PRO A 24 8.449 10.914 -2.393 1.00 1.00 H new ATOM 0 HG2 PRO A 24 8.970 10.694 0.604 1.00 1.00 H new ATOM 0 HG3 PRO A 24 9.788 11.707 -0.570 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.762 12.667 1.050 1.00 1.00 H new ATOM 0 HD3 PRO A 24 8.103 13.348 -0.529 1.00 1.00 H new ATOM 341 N ARG A 25 5.036 8.901 -0.682 1.00 1.00 N ATOM 342 CA ARG A 25 4.451 7.760 0.026 1.00 1.00 C ATOM 343 C ARG A 25 4.579 6.515 -0.833 1.00 1.00 C ATOM 344 O ARG A 25 5.082 6.581 -1.953 1.00 1.00 O ATOM 345 CB ARG A 25 2.998 8.078 0.419 1.00 1.00 C ATOM 346 CG ARG A 25 2.890 9.185 1.471 1.00 1.00 C ATOM 347 CD ARG A 25 3.485 8.763 2.822 1.00 1.00 C ATOM 348 NE ARG A 25 3.416 9.844 3.816 1.00 1.00 N ATOM 349 CZ ARG A 25 2.370 10.234 4.547 1.00 1.00 C ATOM 350 NH1 ARG A 25 1.201 9.597 4.483 1.00 1.00 N ATOM 351 NH2 ARG A 25 2.527 11.285 5.341 1.00 1.00 N ATOM 0 H ARG A 25 4.536 9.152 -1.535 1.00 1.00 H new ATOM 0 HA ARG A 25 4.989 7.567 0.954 1.00 1.00 H new ATOM 0 HB2 ARG A 25 2.444 8.375 -0.471 1.00 1.00 H new ATOM 0 HB3 ARG A 25 2.525 7.174 0.802 1.00 1.00 H new ATOM 0 HG2 ARG A 25 3.405 10.076 1.112 1.00 1.00 H new ATOM 0 HG3 ARG A 25 1.842 9.455 1.606 1.00 1.00 H new ATOM 0 HD2 ARG A 25 2.950 7.891 3.197 1.00 1.00 H new ATOM 0 HD3 ARG A 25 4.524 8.464 2.683 1.00 1.00 H new ATOM 0 HE ARG A 25 4.281 10.364 3.967 1.00 1.00 H new ATOM 0 HH11 ARG A 25 1.092 8.793 3.865 1.00 1.00 H new ATOM 0 HH12 ARG A 25 0.416 9.914 5.052 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.425 11.766 5.378 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.749 11.612 5.914 1.00 1.00 H new ATOM 365 N TRP A 26 4.152 5.370 -0.312 1.00 1.00 N ATOM 366 CA TRP A 26 4.181 4.102 -1.032 1.00 1.00 C ATOM 367 C TRP A 26 2.747 3.641 -1.272 1.00 1.00 C ATOM 368 O TRP A 26 1.894 3.893 -0.432 1.00 1.00 O ATOM 369 CB TRP A 26 5.036 3.114 -0.228 1.00 1.00 C ATOM 370 CG TRP A 26 6.502 3.364 -0.375 1.00 1.00 C ATOM 371 CD1 TRP A 26 7.239 4.265 0.314 1.00 1.00 C ATOM 372 CD2 TRP A 26 7.395 2.793 -1.367 1.00 1.00 C ATOM 373 NE1 TRP A 26 8.525 4.290 -0.190 1.00 1.00 N ATOM 374 CE2 TRP A 26 8.665 3.430 -1.261 1.00 1.00 C ATOM 375 CE3 TRP A 26 7.238 1.814 -2.365 1.00 1.00 C ATOM 376 CZ2 TRP A 26 9.724 3.116 -2.128 1.00 1.00 C ATOM 377 CZ3 TRP A 26 8.258 1.560 -3.290 1.00 1.00 C ATOM 378 CH2 TRP A 26 9.512 2.171 -3.148 1.00 1.00 C ATOM 0 H TRP A 26 3.772 5.295 0.632 1.00 1.00 H new ATOM 0 HA TRP A 26 4.642 4.190 -2.016 1.00 1.00 H new ATOM 0 HB2 TRP A 26 4.765 3.180 0.826 1.00 1.00 H new ATOM 0 HB3 TRP A 26 4.811 2.098 -0.552 1.00 1.00 H new ATOM 0 HD1 TRP A 26 6.878 4.871 1.132 1.00 1.00 H new ATOM 0 HE1 TRP A 26 9.276 4.871 0.182 1.00 1.00 H new ATOM 0 HE3 TRP A 26 6.318 1.251 -2.418 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 10.686 3.593 -2.013 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 8.078 0.890 -4.117 1.00 1.00 H new ATOM 0 HH2 TRP A 26 10.316 1.916 -3.823 1.00 1.00 H new ATOM 389 N ALA A 27 2.463 2.990 -2.402 1.00 1.00 N ATOM 390 CA ALA A 27 1.160 2.397 -2.686 1.00 1.00 C ATOM 391 C ALA A 27 1.377 1.037 -3.335 1.00 1.00 C ATOM 392 O ALA A 27 2.328 0.855 -4.111 1.00 1.00 O ATOM 393 CB ALA A 27 0.314 3.295 -3.596 1.00 1.00 C ATOM 0 H ALA A 27 3.141 2.860 -3.153 1.00 1.00 H new ATOM 0 HA ALA A 27 0.612 2.285 -1.750 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -0.648 2.819 -3.784 1.00 1.00 H new ATOM 0 HB2 ALA A 27 0.154 4.258 -3.110 1.00 1.00 H new ATOM 0 HB3 ALA A 27 0.834 3.448 -4.542 1.00 1.00 H new ATOM 399 N TYR A 28 0.493 0.095 -3.025 1.00 1.00 N ATOM 400 CA TYR A 28 0.544 -1.261 -3.544 1.00 1.00 C ATOM 401 C TYR A 28 -0.189 -1.337 -4.873 1.00 1.00 C ATOM 402 O TYR A 28 -1.148 -0.604 -5.114 1.00 1.00 O ATOM 403 CB TYR A 28 -0.149 -2.209 -2.562 1.00 1.00 C ATOM 404 CG TYR A 28 0.036 -3.689 -2.869 1.00 1.00 C ATOM 405 CD1 TYR A 28 -0.850 -4.374 -3.725 1.00 1.00 C ATOM 406 CD2 TYR A 28 1.074 -4.410 -2.256 1.00 1.00 C ATOM 407 CE1 TYR A 28 -0.699 -5.753 -3.959 1.00 1.00 C ATOM 408 CE2 TYR A 28 1.291 -5.759 -2.565 1.00 1.00 C ATOM 409 CZ TYR A 28 0.384 -6.450 -3.388 1.00 1.00 C ATOM 410 OH TYR A 28 0.512 -7.796 -3.536 1.00 1.00 O ATOM 0 H TYR A 28 -0.292 0.258 -2.394 1.00 1.00 H new ATOM 0 HA TYR A 28 1.588 -1.545 -3.678 1.00 1.00 H new ATOM 0 HB2 TYR A 28 0.228 -2.010 -1.559 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -1.216 -1.984 -2.552 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -1.653 -3.835 -4.206 1.00 1.00 H new ATOM 0 HD2 TYR A 28 1.713 -3.918 -1.537 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -1.413 -6.277 -4.576 1.00 1.00 H new ATOM 0 HE2 TYR A 28 2.157 -6.270 -2.170 1.00 1.00 H new ATOM 0 HH TYR A 28 0.754 -8.198 -2.676 1.00 1.00 H new ATOM 420 N SER A 29 0.386 -2.039 -5.840 1.00 1.00 N ATOM 421 CA SER A 29 -0.244 -2.332 -7.112 1.00 1.00 C ATOM 422 C SER A 29 -0.397 -3.848 -7.226 1.00 1.00 C ATOM 423 O SER A 29 0.624 -4.513 -7.423 1.00 1.00 O ATOM 424 CB SER A 29 0.588 -1.622 -8.166 1.00 1.00 C ATOM 425 OG SER A 29 0.290 -0.257 -7.944 1.00 1.00 O ATOM 0 H SER A 29 1.325 -2.428 -5.756 1.00 1.00 H new ATOM 0 HA SER A 29 -1.261 -1.960 -7.238 1.00 1.00 H new ATOM 0 HB2 SER A 29 1.652 -1.827 -8.045 1.00 1.00 H new ATOM 0 HB3 SER A 29 0.315 -1.936 -9.174 1.00 1.00 H new ATOM 0 HG SER A 29 0.046 0.167 -8.793 1.00 1.00 H new ATOM 431 N PRO A 30 -1.618 -4.413 -7.230 1.00 1.00 N ATOM 432 CA PRO A 30 -1.791 -5.855 -7.348 1.00 1.00 C ATOM 433 C PRO A 30 -1.487 -6.294 -8.780 1.00 1.00 C ATOM 434 O PRO A 30 -0.892 -7.346 -8.991 1.00 1.00 O ATOM 435 CB PRO A 30 -3.252 -6.125 -6.970 1.00 1.00 C ATOM 436 CG PRO A 30 -3.963 -4.826 -7.346 1.00 1.00 C ATOM 437 CD PRO A 30 -2.909 -3.757 -7.063 1.00 1.00 C ATOM 0 HA PRO A 30 -1.116 -6.414 -6.700 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -3.657 -6.977 -7.516 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -3.357 -6.348 -5.908 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -4.269 -4.823 -8.392 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -4.863 -4.672 -6.750 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -3.011 -2.916 -7.749 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -3.017 -3.360 -6.054 1.00 1.00 H new ATOM 445 N LEU A 31 -1.815 -5.450 -9.765 1.00 1.00 N ATOM 446 CA LEU A 31 -1.510 -5.672 -11.174 1.00 1.00 C ATOM 447 C LEU A 31 -0.009 -5.672 -11.450 1.00 1.00 C ATOM 448 O LEU A 31 0.417 -6.195 -12.474 1.00 1.00 O ATOM 449 CB LEU A 31 -2.232 -4.636 -12.038 1.00 1.00 C ATOM 450 CG LEU A 31 -3.714 -5.010 -12.233 1.00 1.00 C ATOM 451 CD1 LEU A 31 -4.457 -3.787 -12.752 1.00 1.00 C ATOM 452 CD2 LEU A 31 -3.914 -6.170 -13.219 1.00 1.00 C ATOM 0 H LEU A 31 -2.311 -4.575 -9.596 1.00 1.00 H new ATOM 0 HA LEU A 31 -1.872 -6.665 -11.438 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -2.160 -3.654 -11.570 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -1.742 -4.563 -13.009 1.00 1.00 H new ATOM 0 HG LEU A 31 -4.101 -5.338 -11.268 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -5.509 -4.034 -12.896 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -4.371 -2.975 -12.030 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -4.024 -3.475 -13.702 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -4.978 -6.387 -13.314 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -3.511 -5.893 -14.193 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -3.395 -7.055 -12.850 1.00 1.00 H new ATOM 464 N LEU A 32 0.798 -5.082 -10.561 1.00 1.00 N ATOM 465 CA LEU A 32 2.253 -5.133 -10.640 1.00 1.00 C ATOM 466 C LEU A 32 2.802 -6.152 -9.638 1.00 1.00 C ATOM 467 O LEU A 32 4.004 -6.414 -9.647 1.00 1.00 O ATOM 468 CB LEU A 32 2.808 -3.739 -10.310 1.00 1.00 C ATOM 469 CG LEU A 32 2.747 -2.761 -11.498 1.00 1.00 C ATOM 470 CD1 LEU A 32 3.025 -1.329 -11.017 1.00 1.00 C ATOM 471 CD2 LEU A 32 3.768 -3.111 -12.588 1.00 1.00 C ATOM 0 H LEU A 32 0.451 -4.552 -9.761 1.00 1.00 H new ATOM 0 HA LEU A 32 2.555 -5.434 -11.643 1.00 1.00 H new ATOM 0 HB2 LEU A 32 2.246 -3.320 -9.475 1.00 1.00 H new ATOM 0 HB3 LEU A 32 3.843 -3.836 -9.981 1.00 1.00 H new ATOM 0 HG LEU A 32 1.745 -2.839 -11.921 1.00 1.00 H new ATOM 0 HD11 LEU A 32 2.980 -0.645 -11.865 1.00 1.00 H new ATOM 0 HD12 LEU A 32 2.277 -1.042 -10.278 1.00 1.00 H new ATOM 0 HD13 LEU A 32 4.016 -1.283 -10.566 1.00 1.00 H new ATOM 0 HD21 LEU A 32 3.688 -2.394 -13.405 1.00 1.00 H new ATOM 0 HD22 LEU A 32 4.774 -3.074 -12.170 1.00 1.00 H new ATOM 0 HD23 LEU A 32 3.569 -4.114 -12.965 1.00 1.00 H new ATOM 483 N GLN A 33 1.928 -6.719 -8.794 1.00 1.00 N ATOM 484 CA GLN A 33 2.202 -7.602 -7.675 1.00 1.00 C ATOM 485 C GLN A 33 3.344 -6.998 -6.850 1.00 1.00 C ATOM 486 O GLN A 33 4.234 -7.714 -6.393 1.00 1.00 O ATOM 487 CB GLN A 33 2.432 -9.045 -8.176 1.00 1.00 C ATOM 488 CG GLN A 33 2.225 -10.087 -7.062 1.00 1.00 C ATOM 489 CD GLN A 33 3.454 -10.964 -6.795 1.00 1.00 C ATOM 490 OE1 GLN A 33 3.464 -12.169 -7.043 1.00 1.00 O ATOM 491 NE2 GLN A 33 4.524 -10.416 -6.247 1.00 1.00 N ATOM 0 H GLN A 33 0.927 -6.550 -8.895 1.00 1.00 H new ATOM 0 HA GLN A 33 1.349 -7.685 -7.001 1.00 1.00 H new ATOM 0 HB2 GLN A 33 1.749 -9.255 -8.999 1.00 1.00 H new ATOM 0 HB3 GLN A 33 3.444 -9.134 -8.571 1.00 1.00 H new ATOM 0 HG2 GLN A 33 1.952 -9.571 -6.141 1.00 1.00 H new ATOM 0 HG3 GLN A 33 1.385 -10.728 -7.329 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.534 -9.418 -6.034 1.00 1.00 H new ATOM 0 HE22 GLN A 33 5.340 -10.990 -6.037 1.00 1.00 H new ATOM 500 N GLN A 34 3.361 -5.670 -6.694 1.00 1.00 N ATOM 501 CA GLN A 34 4.477 -4.997 -6.053 1.00 1.00 C ATOM 502 C GLN A 34 4.019 -3.620 -5.596 1.00 1.00 C ATOM 503 O GLN A 34 3.009 -3.094 -6.076 1.00 1.00 O ATOM 504 CB GLN A 34 5.568 -4.833 -7.132 1.00 1.00 C ATOM 505 CG GLN A 34 7.000 -4.630 -6.638 1.00 1.00 C ATOM 506 CD GLN A 34 8.027 -4.419 -7.749 1.00 1.00 C ATOM 507 OE1 GLN A 34 9.073 -3.819 -7.511 1.00 1.00 O ATOM 508 NE2 GLN A 34 7.798 -4.915 -8.956 1.00 1.00 N ATOM 0 H GLN A 34 2.614 -5.049 -7.004 1.00 1.00 H new ATOM 0 HA GLN A 34 4.847 -5.557 -5.194 1.00 1.00 H new ATOM 0 HB2 GLN A 34 5.551 -5.717 -7.770 1.00 1.00 H new ATOM 0 HB3 GLN A 34 5.301 -3.982 -7.759 1.00 1.00 H new ATOM 0 HG2 GLN A 34 7.022 -3.768 -5.971 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.294 -5.498 -6.048 1.00 1.00 H new ATOM 0 HE21 GLN A 34 6.928 -5.412 -9.147 1.00 1.00 H new ATOM 0 HE22 GLN A 34 8.492 -4.800 -9.695 1.00 1.00 H new ATOM 517 N CYS A 35 4.824 -2.982 -4.760 1.00 1.00 N ATOM 518 CA CYS A 35 4.599 -1.615 -4.332 1.00 1.00 C ATOM 519 C CYS A 35 5.510 -0.666 -5.075 1.00 1.00 C ATOM 520 O CYS A 35 6.663 -0.972 -5.395 1.00 1.00 O ATOM 521 CB CYS A 35 4.824 -1.460 -2.839 1.00 1.00 C ATOM 522 SG CYS A 35 3.539 -2.273 -1.899 1.00 1.00 S ATOM 0 H CYS A 35 5.660 -3.406 -4.357 1.00 1.00 H new ATOM 0 HA CYS A 35 3.561 -1.372 -4.557 1.00 1.00 H new ATOM 0 HB2 CYS A 35 5.794 -1.878 -2.570 1.00 1.00 H new ATOM 0 HB3 CYS A 35 4.851 -0.401 -2.581 1.00 1.00 H new ATOM 527 N HIS A 36 5.003 0.544 -5.274 1.00 1.00 N ATOM 528 CA HIS A 36 5.737 1.625 -5.917 1.00 1.00 C ATOM 529 C HIS A 36 5.600 2.902 -5.087 1.00 1.00 C ATOM 530 O HIS A 36 4.588 3.051 -4.397 1.00 1.00 O ATOM 531 CB HIS A 36 5.223 1.805 -7.360 1.00 1.00 C ATOM 532 CG HIS A 36 3.767 2.204 -7.465 1.00 1.00 C ATOM 533 ND1 HIS A 36 3.259 3.458 -7.156 1.00 1.00 N ATOM 534 CD2 HIS A 36 2.720 1.402 -7.840 1.00 1.00 C ATOM 535 CE1 HIS A 36 1.923 3.412 -7.309 1.00 1.00 C ATOM 536 NE2 HIS A 36 1.584 2.180 -7.734 1.00 1.00 N ATOM 0 H HIS A 36 4.059 0.805 -4.990 1.00 1.00 H new ATOM 0 HA HIS A 36 6.799 1.385 -5.973 1.00 1.00 H new ATOM 0 HB2 HIS A 36 5.830 2.562 -7.856 1.00 1.00 H new ATOM 0 HB3 HIS A 36 5.370 0.872 -7.903 1.00 1.00 H new ATOM 0 HD1 HIS A 36 3.802 4.271 -6.865 1.00 1.00 H new ATOM 0 HD2 HIS A 36 2.773 0.370 -8.155 1.00 1.00 H new ATOM 0 HE1 HIS A 36 1.238 4.226 -7.122 1.00 1.00 H new ATOM 0 HE2 HIS A 36 0.636 1.870 -7.945 1.00 1.00 H new ATOM 545 N PRO A 37 6.576 3.825 -5.132 1.00 1.00 N ATOM 546 CA PRO A 37 6.407 5.108 -4.473 1.00 1.00 C ATOM 547 C PRO A 37 5.333 5.886 -5.245 1.00 1.00 C ATOM 548 O PRO A 37 4.972 5.507 -6.370 1.00 1.00 O ATOM 549 CB PRO A 37 7.768 5.808 -4.512 1.00 1.00 C ATOM 550 CG PRO A 37 8.659 4.961 -5.425 1.00 1.00 C ATOM 551 CD PRO A 37 7.801 3.791 -5.911 1.00 1.00 C ATOM 0 HA PRO A 37 6.084 5.023 -3.435 1.00 1.00 H new ATOM 0 HB2 PRO A 37 7.672 6.824 -4.895 1.00 1.00 H new ATOM 0 HB3 PRO A 37 8.196 5.884 -3.512 1.00 1.00 H new ATOM 0 HG2 PRO A 37 9.023 5.550 -6.267 1.00 1.00 H new ATOM 0 HG3 PRO A 37 9.535 4.601 -4.886 1.00 1.00 H new ATOM 0 HD2 PRO A 37 7.586 3.884 -6.976 1.00 1.00 H new ATOM 0 HD3 PRO A 37 8.322 2.844 -5.772 1.00 1.00 H new ATOM 559 N PHE A 38 4.808 6.966 -4.681 1.00 1.00 N ATOM 560 CA PHE A 38 3.884 7.846 -5.371 1.00 1.00 C ATOM 561 C PHE A 38 3.969 9.218 -4.717 1.00 1.00 C ATOM 562 O PHE A 38 4.523 9.365 -3.624 1.00 1.00 O ATOM 563 CB PHE A 38 2.454 7.273 -5.394 1.00 1.00 C ATOM 564 CG PHE A 38 1.625 7.468 -4.139 1.00 1.00 C ATOM 565 CD1 PHE A 38 1.766 6.608 -3.034 1.00 1.00 C ATOM 566 CD2 PHE A 38 0.671 8.499 -4.095 1.00 1.00 C ATOM 567 CE1 PHE A 38 0.941 6.777 -1.908 1.00 1.00 C ATOM 568 CE2 PHE A 38 -0.117 8.693 -2.952 1.00 1.00 C ATOM 569 CZ PHE A 38 0.009 7.825 -1.857 1.00 1.00 C ATOM 0 H PHE A 38 5.015 7.255 -3.725 1.00 1.00 H new ATOM 0 HA PHE A 38 4.162 7.937 -6.421 1.00 1.00 H new ATOM 0 HB2 PHE A 38 1.919 7.725 -6.229 1.00 1.00 H new ATOM 0 HB3 PHE A 38 2.518 6.204 -5.597 1.00 1.00 H new ATOM 0 HD1 PHE A 38 2.505 5.821 -3.051 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.544 9.147 -4.949 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.025 6.094 -1.075 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.821 9.511 -2.914 1.00 1.00 H new ATOM 0 HZ PHE A 38 -0.607 7.962 -0.981 1.00 1.00 H new ATOM 579 N VAL A 39 3.448 10.219 -5.414 1.00 1.00 N ATOM 580 CA VAL A 39 3.423 11.585 -4.941 1.00 1.00 C ATOM 581 C VAL A 39 2.102 11.761 -4.198 1.00 1.00 C ATOM 582 O VAL A 39 1.041 11.515 -4.769 1.00 1.00 O ATOM 583 CB VAL A 39 3.582 12.545 -6.137 1.00 1.00 C ATOM 584 CG1 VAL A 39 3.569 13.992 -5.654 1.00 1.00 C ATOM 585 CG2 VAL A 39 4.906 12.293 -6.878 1.00 1.00 C ATOM 0 H VAL A 39 3.027 10.097 -6.335 1.00 1.00 H new ATOM 0 HA VAL A 39 4.245 11.813 -4.262 1.00 1.00 H new ATOM 0 HB VAL A 39 2.749 12.365 -6.816 1.00 1.00 H new ATOM 0 HG11 VAL A 39 3.682 14.661 -6.507 1.00 1.00 H new ATOM 0 HG12 VAL A 39 2.624 14.200 -5.152 1.00 1.00 H new ATOM 0 HG13 VAL A 39 4.392 14.150 -4.957 1.00 1.00 H new ATOM 0 HG21 VAL A 39 4.991 12.984 -7.716 1.00 1.00 H new ATOM 0 HG22 VAL A 39 5.741 12.447 -6.194 1.00 1.00 H new ATOM 0 HG23 VAL A 39 4.926 11.268 -7.249 1.00 1.00 H new ATOM 595 N TYR A 40 2.177 12.174 -2.942 1.00 1.00 N ATOM 596 CA TYR A 40 1.061 12.528 -2.083 1.00 1.00 C ATOM 597 C TYR A 40 1.306 13.977 -1.631 1.00 1.00 C ATOM 598 O TYR A 40 2.394 14.508 -1.864 1.00 1.00 O ATOM 599 CB TYR A 40 1.016 11.485 -0.964 1.00 1.00 C ATOM 600 CG TYR A 40 0.117 11.783 0.207 1.00 1.00 C ATOM 601 CD1 TYR A 40 -1.284 11.777 0.083 1.00 1.00 C ATOM 602 CD2 TYR A 40 0.715 12.051 1.444 1.00 1.00 C ATOM 603 CE1 TYR A 40 -2.083 12.008 1.218 1.00 1.00 C ATOM 604 CE2 TYR A 40 -0.069 12.291 2.575 1.00 1.00 C ATOM 605 CZ TYR A 40 -1.478 12.251 2.474 1.00 1.00 C ATOM 606 OH TYR A 40 -2.219 12.421 3.596 1.00 1.00 O ATOM 0 H TYR A 40 3.074 12.277 -2.468 1.00 1.00 H new ATOM 0 HA TYR A 40 0.079 12.509 -2.557 1.00 1.00 H new ATOM 0 HB2 TYR A 40 0.705 10.535 -1.398 1.00 1.00 H new ATOM 0 HB3 TYR A 40 2.030 11.347 -0.588 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -1.744 11.596 -0.877 1.00 1.00 H new ATOM 0 HD2 TYR A 40 1.792 12.072 1.525 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -3.159 12.000 1.130 1.00 1.00 H new ATOM 0 HE2 TYR A 40 0.400 12.506 3.524 1.00 1.00 H new ATOM 0 HH TYR A 40 -2.406 13.375 3.723 1.00 1.00 H new ATOM 616 N GLY A 41 0.325 14.638 -1.013 1.00 1.00 N ATOM 617 CA GLY A 41 0.427 16.057 -0.670 1.00 1.00 C ATOM 618 C GLY A 41 0.108 16.394 0.782 1.00 1.00 C ATOM 619 O GLY A 41 0.002 17.573 1.108 1.00 1.00 O ATOM 0 H GLY A 41 -0.558 14.207 -0.738 1.00 1.00 H new ATOM 0 HA2 GLY A 41 1.438 16.397 -0.892 1.00 1.00 H new ATOM 0 HA3 GLY A 41 -0.248 16.620 -1.315 1.00 1.00 H new ATOM 623 N GLY A 42 -0.072 15.402 1.659 1.00 1.00 N ATOM 624 CA GLY A 42 -0.455 15.608 3.056 1.00 1.00 C ATOM 625 C GLY A 42 -1.968 15.757 3.173 1.00 1.00 C ATOM 626 O GLY A 42 -2.576 15.114 4.025 1.00 1.00 O ATOM 0 H GLY A 42 0.046 14.419 1.413 1.00 1.00 H new ATOM 0 HA2 GLY A 42 -0.118 14.766 3.661 1.00 1.00 H new ATOM 0 HA3 GLY A 42 0.036 16.499 3.447 1.00 1.00 H new ATOM 630 N CYS A 43 -2.564 16.600 2.334 1.00 1.00 N ATOM 631 CA CYS A 43 -4.009 16.761 2.207 1.00 1.00 C ATOM 632 C CYS A 43 -4.613 15.489 1.575 1.00 1.00 C ATOM 633 O CYS A 43 -3.915 14.483 1.435 1.00 1.00 O ATOM 634 CB CYS A 43 -4.296 18.029 1.410 1.00 1.00 C ATOM 635 SG CYS A 43 -3.274 18.204 -0.058 1.00 1.00 S ATOM 0 H CYS A 43 -2.039 17.208 1.705 1.00 1.00 H new ATOM 0 HA CYS A 43 -4.482 16.880 3.182 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -5.345 18.032 1.114 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -4.143 18.895 2.054 1.00 1.00 H new ATOM 640 N GLU A 44 -5.913 15.517 1.260 1.00 1.00 N ATOM 641 CA GLU A 44 -6.720 14.396 0.776 1.00 1.00 C ATOM 642 C GLU A 44 -5.962 13.419 -0.129 1.00 1.00 C ATOM 643 O GLU A 44 -5.320 13.792 -1.110 1.00 1.00 O ATOM 644 CB GLU A 44 -7.967 14.878 0.017 1.00 1.00 C ATOM 645 CG GLU A 44 -8.866 15.835 0.807 1.00 1.00 C ATOM 646 CD GLU A 44 -8.454 17.288 0.569 1.00 1.00 C ATOM 647 OE1 GLU A 44 -8.912 17.867 -0.439 1.00 1.00 O ATOM 648 OE2 GLU A 44 -7.604 17.777 1.347 1.00 1.00 O ATOM 0 H GLU A 44 -6.460 16.374 1.342 1.00 1.00 H new ATOM 0 HA GLU A 44 -7.003 13.864 1.684 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -7.649 15.374 -0.900 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -8.555 14.009 -0.278 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -9.905 15.694 0.510 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -8.804 15.604 1.871 1.00 1.00 H new ATOM 655 N GLY A 45 -6.131 12.132 0.147 1.00 1.00 N ATOM 656 CA GLY A 45 -5.623 11.029 -0.637 1.00 1.00 C ATOM 657 C GLY A 45 -6.386 9.786 -0.193 1.00 1.00 C ATOM 658 O GLY A 45 -7.145 9.855 0.776 1.00 1.00 O ATOM 0 H GLY A 45 -6.653 11.821 0.966 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -5.768 11.212 -1.702 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -4.552 10.903 -0.478 1.00 1.00 H new ATOM 662 N ASN A 46 -6.189 8.651 -0.867 1.00 1.00 N ATOM 663 CA ASN A 46 -6.922 7.443 -0.493 1.00 1.00 C ATOM 664 C ASN A 46 -6.059 6.641 0.478 1.00 1.00 C ATOM 665 O ASN A 46 -4.859 6.890 0.615 1.00 1.00 O ATOM 666 CB ASN A 46 -7.311 6.533 -1.675 1.00 1.00 C ATOM 667 CG ASN A 46 -7.774 7.185 -2.971 1.00 1.00 C ATOM 668 OD1 ASN A 46 -8.098 8.361 -3.040 1.00 1.00 O ATOM 669 ND2 ASN A 46 -7.830 6.417 -4.047 1.00 1.00 N ATOM 0 H ASN A 46 -5.547 8.544 -1.652 1.00 1.00 H new ATOM 0 HA ASN A 46 -7.860 7.776 -0.048 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -6.450 5.906 -1.908 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -8.106 5.869 -1.335 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -8.144 6.807 -4.936 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -7.559 5.435 -3.988 1.00 1.00 H new ATOM 676 N GLY A 47 -6.655 5.600 1.057 1.00 1.00 N ATOM 677 CA GLY A 47 -6.052 4.781 2.107 1.00 1.00 C ATOM 678 C GLY A 47 -4.922 3.874 1.627 1.00 1.00 C ATOM 679 O GLY A 47 -4.266 3.226 2.439 1.00 1.00 O ATOM 0 H GLY A 47 -7.594 5.295 0.802 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -5.668 5.438 2.888 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -6.828 4.165 2.561 1.00 1.00 H new ATOM 683 N ASN A 48 -4.672 3.791 0.314 1.00 1.00 N ATOM 684 CA ASN A 48 -3.528 3.055 -0.218 1.00 1.00 C ATOM 685 C ASN A 48 -2.309 3.958 -0.071 1.00 1.00 C ATOM 686 O ASN A 48 -1.791 4.508 -1.047 1.00 1.00 O ATOM 687 CB ASN A 48 -3.763 2.635 -1.671 1.00 1.00 C ATOM 688 CG ASN A 48 -2.670 1.678 -2.178 1.00 1.00 C ATOM 689 OD1 ASN A 48 -1.688 1.365 -1.509 1.00 1.00 O ATOM 690 ND2 ASN A 48 -2.802 1.175 -3.388 1.00 1.00 N ATOM 0 H ASN A 48 -5.254 4.229 -0.400 1.00 1.00 H new ATOM 0 HA ASN A 48 -3.373 2.128 0.333 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -4.736 2.151 -1.756 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -3.791 3.521 -2.305 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -2.096 0.537 -3.755 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -3.611 1.423 -3.958 1.00 1.00 H new ATOM 697 N ASN A 49 -1.913 4.186 1.180 1.00 1.00 N ATOM 698 CA ASN A 49 -0.861 5.107 1.543 1.00 1.00 C ATOM 699 C ASN A 49 -0.013 4.392 2.582 1.00 1.00 C ATOM 700 O ASN A 49 -0.433 4.164 3.717 1.00 1.00 O ATOM 701 CB ASN A 49 -1.538 6.375 2.096 1.00 1.00 C ATOM 702 CG ASN A 49 -0.600 7.561 2.238 1.00 1.00 C ATOM 703 OD1 ASN A 49 0.503 7.464 2.770 1.00 1.00 O ATOM 704 ND2 ASN A 49 -1.026 8.728 1.778 1.00 1.00 N ATOM 0 H ASN A 49 -2.332 3.718 1.984 1.00 1.00 H new ATOM 0 HA ASN A 49 -0.221 5.406 0.713 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -2.361 6.652 1.438 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -1.971 6.148 3.070 1.00 1.00 H new ATOM 0 HD21 ASN A 49 -0.437 9.556 1.864 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -1.943 8.799 1.338 1.00 1.00 H new ATOM 711 N PHE A 50 1.222 4.085 2.208 1.00 1.00 N ATOM 712 CA PHE A 50 2.154 3.320 3.003 1.00 1.00 C ATOM 713 C PHE A 50 3.314 4.210 3.362 1.00 1.00 C ATOM 714 O PHE A 50 3.650 5.190 2.687 1.00 1.00 O ATOM 715 CB PHE A 50 2.579 2.014 2.316 1.00 1.00 C ATOM 716 CG PHE A 50 1.454 1.000 2.332 1.00 1.00 C ATOM 717 CD1 PHE A 50 1.248 0.222 3.486 1.00 1.00 C ATOM 718 CD2 PHE A 50 0.553 0.904 1.254 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.142 -0.639 3.565 1.00 1.00 C ATOM 720 CE2 PHE A 50 -0.533 0.015 1.323 1.00 1.00 C ATOM 721 CZ PHE A 50 -0.742 -0.754 2.479 1.00 1.00 C ATOM 0 H PHE A 50 1.609 4.375 1.310 1.00 1.00 H new ATOM 0 HA PHE A 50 1.668 2.993 3.922 1.00 1.00 H new ATOM 0 HB2 PHE A 50 2.873 2.220 1.287 1.00 1.00 H new ATOM 0 HB3 PHE A 50 3.452 1.601 2.821 1.00 1.00 H new ATOM 0 HD1 PHE A 50 1.941 0.287 4.312 1.00 1.00 H new ATOM 0 HD2 PHE A 50 0.697 1.514 0.374 1.00 1.00 H new ATOM 0 HE1 PHE A 50 -0.030 -1.214 4.463 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -1.208 -0.077 0.485 1.00 1.00 H new ATOM 0 HZ PHE A 50 -1.581 -1.432 2.533 1.00 1.00 H new ATOM 731 N HIS A 51 4.003 3.737 4.385 1.00 1.00 N ATOM 732 CA HIS A 51 5.080 4.429 5.056 1.00 1.00 C ATOM 733 C HIS A 51 6.410 4.029 4.439 1.00 1.00 C ATOM 734 O HIS A 51 7.388 4.757 4.560 1.00 1.00 O ATOM 735 CB HIS A 51 5.094 3.898 6.506 1.00 1.00 C ATOM 736 CG HIS A 51 3.715 3.654 7.090 1.00 1.00 C ATOM 737 ND1 HIS A 51 3.174 2.391 7.292 1.00 1.00 N ATOM 738 CD2 HIS A 51 2.712 4.577 7.233 1.00 1.00 C ATOM 739 CE1 HIS A 51 1.861 2.552 7.561 1.00 1.00 C ATOM 740 NE2 HIS A 51 1.559 3.869 7.533 1.00 1.00 N ATOM 0 H HIS A 51 3.816 2.818 4.786 1.00 1.00 H new ATOM 0 HA HIS A 51 4.942 5.508 4.988 1.00 1.00 H new ATOM 0 HB2 HIS A 51 5.659 2.966 6.535 1.00 1.00 H new ATOM 0 HB3 HIS A 51 5.623 4.611 7.138 1.00 1.00 H new ATOM 0 HD2 HIS A 51 2.803 5.648 7.132 1.00 1.00 H new ATOM 0 HE1 HIS A 51 1.162 1.754 7.766 1.00 1.00 H new ATOM 0 HE2 HIS A 51 0.638 4.273 7.704 1.00 1.00 H new ATOM 749 N SER A 52 6.440 2.883 3.766 1.00 1.00 N ATOM 750 CA SER A 52 7.670 2.325 3.250 1.00 1.00 C ATOM 751 C SER A 52 7.339 1.252 2.228 1.00 1.00 C ATOM 752 O SER A 52 6.212 0.766 2.145 1.00 1.00 O ATOM 753 CB SER A 52 8.470 1.732 4.430 1.00 1.00 C ATOM 754 OG SER A 52 7.594 1.095 5.345 1.00 1.00 O ATOM 0 H SER A 52 5.612 2.322 3.567 1.00 1.00 H new ATOM 0 HA SER A 52 8.270 3.093 2.762 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.203 1.016 4.058 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.025 2.522 4.936 1.00 1.00 H new ATOM 0 HG SER A 52 8.114 0.539 5.962 1.00 1.00 H new ATOM 760 N ARG A 53 8.359 0.878 1.460 1.00 1.00 N ATOM 761 CA ARG A 53 8.307 -0.224 0.511 1.00 1.00 C ATOM 762 C ARG A 53 8.000 -1.513 1.269 1.00 1.00 C ATOM 763 O ARG A 53 7.108 -2.255 0.878 1.00 1.00 O ATOM 764 CB ARG A 53 9.648 -0.268 -0.215 1.00 1.00 C ATOM 765 CG ARG A 53 9.767 -1.461 -1.151 1.00 1.00 C ATOM 766 CD ARG A 53 8.800 -1.486 -2.333 1.00 1.00 C ATOM 767 NE ARG A 53 8.915 -2.782 -3.000 1.00 1.00 N ATOM 768 CZ ARG A 53 9.232 -3.089 -4.260 1.00 1.00 C ATOM 769 NH1 ARG A 53 9.245 -2.177 -5.225 1.00 1.00 N ATOM 770 NH2 ARG A 53 9.530 -4.347 -4.538 1.00 1.00 N ATOM 0 H ARG A 53 9.265 1.346 1.483 1.00 1.00 H new ATOM 0 HA ARG A 53 7.519 -0.096 -0.232 1.00 1.00 H new ATOM 0 HB2 ARG A 53 9.778 0.651 -0.786 1.00 1.00 H new ATOM 0 HB3 ARG A 53 10.453 -0.305 0.519 1.00 1.00 H new ATOM 0 HG2 ARG A 53 10.785 -1.492 -1.540 1.00 1.00 H new ATOM 0 HG3 ARG A 53 9.620 -2.370 -0.568 1.00 1.00 H new ATOM 0 HD2 ARG A 53 7.778 -1.326 -1.990 1.00 1.00 H new ATOM 0 HD3 ARG A 53 9.032 -0.680 -3.029 1.00 1.00 H new ATOM 0 HE ARG A 53 8.721 -3.586 -2.403 1.00 1.00 H new ATOM 0 HH11 ARG A 53 9.008 -1.208 -5.014 1.00 1.00 H new ATOM 0 HH12 ARG A 53 9.492 -2.446 -6.177 1.00 1.00 H new ATOM 0 HH21 ARG A 53 9.513 -5.050 -3.799 1.00 1.00 H new ATOM 0 HH22 ARG A 53 9.776 -4.614 -5.491 1.00 1.00 H new ATOM 784 N GLU A 54 8.755 -1.728 2.340 1.00 1.00 N ATOM 785 CA GLU A 54 8.636 -2.794 3.318 1.00 1.00 C ATOM 786 C GLU A 54 7.207 -2.941 3.816 1.00 1.00 C ATOM 787 O GLU A 54 6.552 -3.907 3.443 1.00 1.00 O ATOM 788 CB GLU A 54 9.648 -2.404 4.410 1.00 1.00 C ATOM 789 CG GLU A 54 9.499 -2.968 5.834 1.00 1.00 C ATOM 790 CD GLU A 54 9.350 -1.785 6.804 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.451 -0.945 6.541 1.00 1.00 O ATOM 792 OE2 GLU A 54 10.202 -1.633 7.698 1.00 1.00 O ATOM 0 H GLU A 54 9.532 -1.105 2.562 1.00 1.00 H new ATOM 0 HA GLU A 54 8.858 -3.782 2.915 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.637 -2.687 4.051 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.637 -1.317 4.489 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.629 -3.622 5.895 1.00 1.00 H new ATOM 0 HG3 GLU A 54 10.369 -3.569 6.098 1.00 1.00 H new ATOM 799 N SER A 55 6.696 -1.946 4.539 1.00 1.00 N ATOM 800 CA SER A 55 5.370 -2.056 5.152 1.00 1.00 C ATOM 801 C SER A 55 4.268 -2.345 4.138 1.00 1.00 C ATOM 802 O SER A 55 3.278 -2.976 4.473 1.00 1.00 O ATOM 803 CB SER A 55 5.032 -0.867 6.073 1.00 1.00 C ATOM 804 OG SER A 55 5.033 0.416 5.458 1.00 1.00 O ATOM 0 H SER A 55 7.173 -1.062 4.715 1.00 1.00 H new ATOM 0 HA SER A 55 5.419 -2.932 5.799 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.048 -1.039 6.509 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.747 -0.855 6.895 1.00 1.00 H new ATOM 0 HG SER A 55 5.938 0.630 5.149 1.00 1.00 H new ATOM 810 N CYS A 56 4.403 -1.825 2.925 1.00 1.00 N ATOM 811 CA CYS A 56 3.464 -2.036 1.846 1.00 1.00 C ATOM 812 C CYS A 56 3.444 -3.475 1.351 1.00 1.00 C ATOM 813 O CYS A 56 2.383 -4.099 1.244 1.00 1.00 O ATOM 814 CB CYS A 56 3.923 -1.077 0.736 1.00 1.00 C ATOM 815 SG CYS A 56 2.832 -0.836 -0.665 1.00 1.00 S ATOM 0 H CYS A 56 5.190 -1.231 2.664 1.00 1.00 H new ATOM 0 HA CYS A 56 2.443 -1.844 2.175 1.00 1.00 H new ATOM 0 HB2 CYS A 56 4.106 -0.103 1.190 1.00 1.00 H new ATOM 0 HB3 CYS A 56 4.880 -1.437 0.357 1.00 1.00 H new ATOM 820 N GLU A 57 4.619 -3.987 0.999 1.00 1.00 N ATOM 821 CA GLU A 57 4.716 -5.350 0.496 1.00 1.00 C ATOM 822 C GLU A 57 4.374 -6.348 1.591 1.00 1.00 C ATOM 823 O GLU A 57 3.817 -7.400 1.280 1.00 1.00 O ATOM 824 CB GLU A 57 6.050 -5.608 -0.217 1.00 1.00 C ATOM 825 CG GLU A 57 6.056 -4.734 -1.478 1.00 1.00 C ATOM 826 CD GLU A 57 7.079 -5.101 -2.540 1.00 1.00 C ATOM 827 OE1 GLU A 57 8.268 -5.365 -2.248 1.00 1.00 O ATOM 828 OE2 GLU A 57 6.744 -4.877 -3.721 1.00 1.00 O ATOM 0 H GLU A 57 5.506 -3.486 1.052 1.00 1.00 H new ATOM 0 HA GLU A 57 3.967 -5.495 -0.283 1.00 1.00 H new ATOM 0 HB2 GLU A 57 6.890 -5.357 0.431 1.00 1.00 H new ATOM 0 HB3 GLU A 57 6.152 -6.662 -0.477 1.00 1.00 H new ATOM 0 HG2 GLU A 57 5.064 -4.774 -1.928 1.00 1.00 H new ATOM 0 HG3 GLU A 57 6.228 -3.700 -1.178 1.00 1.00 H new ATOM 835 N ASP A 58 4.704 -6.033 2.848 1.00 1.00 N ATOM 836 CA ASP A 58 4.303 -6.873 3.964 1.00 1.00 C ATOM 837 C ASP A 58 2.811 -6.675 4.285 1.00 1.00 C ATOM 838 O ASP A 58 2.196 -7.610 4.792 1.00 1.00 O ATOM 839 CB ASP A 58 5.208 -6.601 5.173 1.00 1.00 C ATOM 840 CG ASP A 58 5.195 -7.771 6.166 1.00 1.00 C ATOM 841 OD1 ASP A 58 5.609 -8.880 5.743 1.00 1.00 O ATOM 842 OD2 ASP A 58 4.892 -7.528 7.354 1.00 1.00 O ATOM 0 H ASP A 58 5.244 -5.208 3.109 1.00 1.00 H new ATOM 0 HA ASP A 58 4.426 -7.922 3.693 1.00 1.00 H new ATOM 0 HB2 ASP A 58 6.228 -6.425 4.832 1.00 1.00 H new ATOM 0 HB3 ASP A 58 4.879 -5.692 5.677 1.00 1.00 H new ATOM 847 N ALA A 59 2.180 -5.527 3.944 1.00 1.00 N ATOM 848 CA ALA A 59 0.738 -5.373 4.147 1.00 1.00 C ATOM 849 C ALA A 59 -0.063 -6.230 3.169 1.00 1.00 C ATOM 850 O ALA A 59 -1.054 -6.828 3.585 1.00 1.00 O ATOM 851 CB ALA A 59 0.309 -3.912 4.034 1.00 1.00 C ATOM 0 H ALA A 59 2.643 -4.715 3.536 1.00 1.00 H new ATOM 0 HA ALA A 59 0.525 -5.718 5.159 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.767 -3.836 4.190 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.828 -3.321 4.789 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.559 -3.535 3.042 1.00 1.00 H new ATOM 857 N CYS A 60 0.335 -6.290 1.890 1.00 1.00 N ATOM 858 CA CYS A 60 -0.288 -7.187 0.917 1.00 1.00 C ATOM 859 C CYS A 60 0.679 -8.242 0.380 1.00 1.00 C ATOM 860 O CYS A 60 1.125 -8.170 -0.774 1.00 1.00 O ATOM 861 CB CYS A 60 -1.077 -6.446 -0.161 1.00 1.00 C ATOM 862 SG CYS A 60 -2.738 -5.965 0.370 1.00 1.00 S ATOM 0 H CYS A 60 1.091 -5.722 1.507 1.00 1.00 H new ATOM 0 HA CYS A 60 -1.042 -7.755 1.462 1.00 1.00 H new ATOM 0 HB2 CYS A 60 -0.525 -5.554 -0.456 1.00 1.00 H new ATOM 0 HB3 CYS A 60 -1.155 -7.080 -1.044 1.00 1.00 H new