USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 232 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 THR OG1 : rot -1:sc= -0.815! USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -80:sc= 1.29 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0235 X(o=-0.023,f=-0.023) USER MOD Single : A 21 SER OG : rot 81:sc= 1.09 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.378 X(o=-0.38,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 89 N THR A 7 5.167 5.163 -0.156 1.00 0.00 N ATOM 90 CA THR A 7 5.942 3.946 0.212 1.00 0.00 C ATOM 91 C THR A 7 5.049 2.708 0.134 1.00 0.00 C ATOM 92 O THR A 7 3.978 2.665 0.709 1.00 0.00 O ATOM 93 CB THR A 7 6.397 4.191 1.652 1.00 0.00 C ATOM 94 OG1 THR A 7 5.274 4.137 2.527 1.00 0.00 O ATOM 95 CG2 THR A 7 7.055 5.568 1.752 1.00 0.00 C ATOM 0 HA THR A 7 6.784 3.771 -0.458 1.00 0.00 H new ATOM 0 HB THR A 7 7.115 3.422 1.938 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.460 3.974 2.005 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.379 5.743 2.778 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.918 5.608 1.087 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.338 6.336 1.462 1.00 0.00 H new ATOM 103 N GLY A 8 5.479 1.697 -0.569 1.00 0.00 N ATOM 104 CA GLY A 8 4.653 0.464 -0.678 1.00 0.00 C ATOM 105 C GLY A 8 4.322 -0.047 0.725 1.00 0.00 C ATOM 106 O GLY A 8 3.403 -0.818 0.914 1.00 0.00 O ATOM 0 H GLY A 8 6.366 1.672 -1.072 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.735 0.674 -1.227 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.192 -0.300 -1.238 1.00 0.00 H new ATOM 110 N ALA A 9 5.064 0.377 1.712 1.00 0.00 N ATOM 111 CA ALA A 9 4.791 -0.086 3.101 1.00 0.00 C ATOM 112 C ALA A 9 3.528 0.580 3.649 1.00 0.00 C ATOM 113 O ALA A 9 2.673 -0.068 4.219 1.00 0.00 O ATOM 114 CB ALA A 9 6.016 0.338 3.913 1.00 0.00 C ATOM 0 H ALA A 9 5.847 1.024 1.616 1.00 0.00 H new ATOM 0 HA ALA A 9 4.625 -1.162 3.147 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.889 0.031 4.951 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.907 -0.135 3.501 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.126 1.421 3.866 1.00 0.00 H new ATOM 120 N GLU A 10 3.402 1.867 3.484 1.00 0.00 N ATOM 121 CA GLU A 10 2.190 2.564 4.001 1.00 0.00 C ATOM 122 C GLU A 10 0.994 2.288 3.077 1.00 0.00 C ATOM 123 O GLU A 10 -0.135 2.197 3.519 1.00 0.00 O ATOM 124 CB GLU A 10 2.584 4.056 4.045 1.00 0.00 C ATOM 125 CG GLU A 10 1.870 4.864 2.953 1.00 0.00 C ATOM 126 CD GLU A 10 1.977 6.354 3.282 1.00 0.00 C ATOM 127 OE1 GLU A 10 3.065 6.892 3.153 1.00 0.00 O ATOM 128 OE2 GLU A 10 0.971 6.930 3.660 1.00 0.00 O ATOM 0 H GLU A 10 4.083 2.465 3.015 1.00 0.00 H new ATOM 0 HA GLU A 10 1.879 2.221 4.988 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.337 4.469 5.023 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.663 4.151 3.922 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.319 4.660 1.981 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.823 4.567 2.889 1.00 0.00 H new ATOM 135 N CYS A 11 1.234 2.142 1.800 1.00 0.00 N ATOM 136 CA CYS A 11 0.110 1.859 0.857 1.00 0.00 C ATOM 137 C CYS A 11 -0.597 0.567 1.274 1.00 0.00 C ATOM 138 O CYS A 11 -1.802 0.444 1.184 1.00 0.00 O ATOM 139 CB CYS A 11 0.774 1.691 -0.512 1.00 0.00 C ATOM 140 SG CYS A 11 -0.415 2.085 -1.819 1.00 0.00 S ATOM 0 H CYS A 11 2.157 2.206 1.370 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.640 2.650 0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.643 2.345 -0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.133 0.669 -0.630 1.00 0.00 H new ATOM 0 HG CYS A 11 0.153 1.943 -2.980 1.00 0.00 H new ATOM 145 N TYR A 12 0.154 -0.392 1.739 1.00 0.00 N ATOM 146 CA TYR A 12 -0.453 -1.682 2.179 1.00 0.00 C ATOM 147 C TYR A 12 -1.672 -1.415 3.067 1.00 0.00 C ATOM 148 O TYR A 12 -2.605 -2.189 3.120 1.00 0.00 O ATOM 149 CB TYR A 12 0.668 -2.364 2.969 1.00 0.00 C ATOM 150 CG TYR A 12 0.091 -3.268 4.036 1.00 0.00 C ATOM 151 CD1 TYR A 12 -0.733 -4.340 3.676 1.00 0.00 C ATOM 152 CD2 TYR A 12 0.383 -3.031 5.385 1.00 0.00 C ATOM 153 CE1 TYR A 12 -1.266 -5.176 4.664 1.00 0.00 C ATOM 154 CE2 TYR A 12 -0.151 -3.866 6.374 1.00 0.00 C ATOM 155 CZ TYR A 12 -0.975 -4.940 6.013 1.00 0.00 C ATOM 156 OH TYR A 12 -1.499 -5.764 6.987 1.00 0.00 O ATOM 0 H TYR A 12 1.168 -0.338 1.834 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.808 -2.296 1.351 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.296 -2.944 2.293 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.307 -1.610 3.429 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.958 -4.522 2.636 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.020 -2.204 5.662 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.902 -6.003 4.386 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.072 -3.682 7.415 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.198 -5.461 7.869 1.00 0.00 H new ATOM 166 N SER A 13 -1.653 -0.334 3.781 1.00 0.00 N ATOM 167 CA SER A 13 -2.796 -0.013 4.687 1.00 0.00 C ATOM 168 C SER A 13 -4.053 0.348 3.884 1.00 0.00 C ATOM 169 O SER A 13 -5.162 0.174 4.349 1.00 0.00 O ATOM 170 CB SER A 13 -2.323 1.185 5.506 1.00 0.00 C ATOM 171 OG SER A 13 -2.433 2.364 4.721 1.00 0.00 O ATOM 0 H SER A 13 -0.895 0.349 3.781 1.00 0.00 H new ATOM 0 HA SER A 13 -3.066 -0.863 5.313 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.922 1.280 6.412 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.290 1.039 5.821 1.00 0.00 H new ATOM 0 HG SER A 13 -1.669 2.422 4.110 1.00 0.00 H new ATOM 177 N TRP A 14 -3.898 0.857 2.690 1.00 0.00 N ATOM 178 CA TRP A 14 -5.099 1.230 1.883 1.00 0.00 C ATOM 179 C TRP A 14 -5.719 -0.009 1.228 1.00 0.00 C ATOM 180 O TRP A 14 -6.854 -0.351 1.482 1.00 0.00 O ATOM 181 CB TRP A 14 -4.581 2.192 0.816 1.00 0.00 C ATOM 182 CG TRP A 14 -5.713 2.597 -0.075 1.00 0.00 C ATOM 183 CD1 TRP A 14 -6.777 3.339 0.312 1.00 0.00 C ATOM 184 CD2 TRP A 14 -5.916 2.295 -1.487 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.619 3.512 -0.772 1.00 0.00 N ATOM 186 CE2 TRP A 14 -7.131 2.888 -1.903 1.00 0.00 C ATOM 187 CE3 TRP A 14 -5.171 1.572 -2.437 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -7.591 2.769 -3.217 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -5.631 1.450 -3.758 1.00 0.00 C ATOM 190 CH2 TRP A 14 -6.838 2.047 -4.148 1.00 0.00 C ATOM 0 H TRP A 14 -2.999 1.030 2.240 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.876 1.681 2.500 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.140 3.071 1.286 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.795 1.715 0.231 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.942 3.732 1.305 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.493 4.036 -0.740 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.239 1.108 -2.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.522 3.231 -3.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.051 0.892 -4.479 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -7.186 1.949 -5.166 1.00 0.00 H new ATOM 201 N CYS A 15 -4.983 -0.681 0.388 1.00 0.00 N ATOM 202 CA CYS A 15 -5.533 -1.901 -0.281 1.00 0.00 C ATOM 203 C CYS A 15 -6.322 -2.747 0.723 1.00 0.00 C ATOM 204 O CYS A 15 -7.242 -3.455 0.366 1.00 0.00 O ATOM 205 CB CYS A 15 -4.311 -2.680 -0.782 1.00 0.00 C ATOM 206 SG CYS A 15 -3.012 -2.641 0.477 1.00 0.00 S ATOM 0 H CYS A 15 -4.025 -0.441 0.133 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.213 -1.645 -1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.589 -3.711 -1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.945 -2.244 -1.711 1.00 0.00 H new ATOM 211 N ILE A 16 -5.966 -2.682 1.976 1.00 0.00 N ATOM 212 CA ILE A 16 -6.691 -3.484 3.002 1.00 0.00 C ATOM 213 C ILE A 16 -8.011 -2.803 3.375 1.00 0.00 C ATOM 214 O ILE A 16 -8.938 -3.436 3.840 1.00 0.00 O ATOM 215 CB ILE A 16 -5.750 -3.527 4.203 1.00 0.00 C ATOM 216 CG1 ILE A 16 -4.397 -4.099 3.769 1.00 0.00 C ATOM 217 CG2 ILE A 16 -6.357 -4.407 5.294 1.00 0.00 C ATOM 218 CD1 ILE A 16 -4.511 -5.611 3.556 1.00 0.00 C ATOM 0 H ILE A 16 -5.203 -2.107 2.335 1.00 0.00 H new ATOM 0 HA ILE A 16 -6.943 -4.482 2.644 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.607 -2.519 4.592 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.068 -3.618 2.848 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.643 -3.886 4.527 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.685 -4.438 6.152 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.319 -3.995 5.601 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.501 -5.417 4.909 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.544 -6.009 3.248 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.819 -6.087 4.487 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.251 -5.815 2.782 1.00 0.00 H new ATOM 230 N LYS A 17 -8.103 -1.518 3.171 1.00 0.00 N ATOM 231 CA LYS A 17 -9.363 -0.796 3.508 1.00 0.00 C ATOM 232 C LYS A 17 -10.459 -1.162 2.505 1.00 0.00 C ATOM 233 O LYS A 17 -11.632 -1.154 2.824 1.00 0.00 O ATOM 234 CB LYS A 17 -9.013 0.688 3.399 1.00 0.00 C ATOM 235 CG LYS A 17 -7.945 1.038 4.436 1.00 0.00 C ATOM 236 CD LYS A 17 -8.576 1.860 5.560 1.00 0.00 C ATOM 237 CE LYS A 17 -8.594 1.032 6.847 1.00 0.00 C ATOM 238 NZ LYS A 17 -9.463 1.798 7.782 1.00 0.00 N ATOM 0 H LYS A 17 -7.360 -0.936 2.785 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.735 -1.053 4.500 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.650 0.914 2.397 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.904 1.295 3.560 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.504 0.127 4.841 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.139 1.602 3.967 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.011 2.780 5.714 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.591 2.151 5.287 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.990 0.032 6.668 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.590 0.909 7.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.526 1.294 8.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.057 2.743 7.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.414 1.893 7.373 1.00 0.00 H new ATOM 252 N GLN A 18 -10.087 -1.487 1.298 1.00 0.00 N ATOM 253 CA GLN A 18 -11.113 -1.860 0.282 1.00 0.00 C ATOM 254 C GLN A 18 -12.038 -2.936 0.857 1.00 0.00 C ATOM 255 O GLN A 18 -13.149 -3.118 0.403 1.00 0.00 O ATOM 256 CB GLN A 18 -10.319 -2.399 -0.906 1.00 0.00 C ATOM 257 CG GLN A 18 -9.462 -1.277 -1.499 1.00 0.00 C ATOM 258 CD GLN A 18 -10.352 -0.323 -2.297 1.00 0.00 C ATOM 259 OE1 GLN A 18 -10.736 -0.619 -3.412 1.00 0.00 O ATOM 260 NE2 GLN A 18 -10.698 0.821 -1.773 1.00 0.00 N ATOM 0 H GLN A 18 -9.121 -1.511 0.971 1.00 0.00 H new ATOM 0 HA GLN A 18 -11.743 -1.019 -0.009 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.684 -3.226 -0.588 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.998 -2.791 -1.663 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -8.952 -0.735 -0.703 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.690 -1.697 -2.144 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.377 1.071 -0.838 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.289 1.465 -2.299 1.00 0.00 H new ATOM 269 N ASP A 19 -11.582 -3.640 1.863 1.00 0.00 N ATOM 270 CA ASP A 19 -12.421 -4.705 2.502 1.00 0.00 C ATOM 271 C ASP A 19 -12.494 -5.965 1.632 1.00 0.00 C ATOM 272 O ASP A 19 -13.534 -6.582 1.513 1.00 0.00 O ATOM 273 CB ASP A 19 -13.811 -4.090 2.663 1.00 0.00 C ATOM 274 CG ASP A 19 -14.335 -4.378 4.069 1.00 0.00 C ATOM 275 OD1 ASP A 19 -13.903 -5.359 4.651 1.00 0.00 O ATOM 276 OD2 ASP A 19 -15.157 -3.611 4.542 1.00 0.00 O ATOM 0 H ASP A 19 -10.656 -3.522 2.274 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.995 -5.017 3.455 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.766 -3.014 2.493 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.491 -4.502 1.918 1.00 0.00 H new ATOM 281 N LEU A 20 -11.404 -6.366 1.038 1.00 0.00 N ATOM 282 CA LEU A 20 -11.433 -7.602 0.199 1.00 0.00 C ATOM 283 C LEU A 20 -10.850 -8.769 0.998 1.00 0.00 C ATOM 284 O LEU A 20 -11.487 -9.784 1.198 1.00 0.00 O ATOM 285 CB LEU A 20 -10.549 -7.326 -1.029 1.00 0.00 C ATOM 286 CG LEU A 20 -10.475 -5.826 -1.335 1.00 0.00 C ATOM 287 CD1 LEU A 20 -9.811 -5.614 -2.696 1.00 0.00 C ATOM 288 CD2 LEU A 20 -11.885 -5.236 -1.369 1.00 0.00 C ATOM 0 H LEU A 20 -10.500 -5.897 1.095 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.450 -7.856 -0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.546 -7.713 -0.852 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.948 -7.857 -1.894 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.891 -5.331 -0.559 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.759 -4.547 -2.913 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.804 -6.031 -2.678 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.396 -6.113 -3.468 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -11.828 -4.170 -1.587 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.469 -5.734 -2.143 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.365 -5.384 -0.401 1.00 0.00 H new ATOM 300 N SER A 21 -9.635 -8.622 1.452 1.00 0.00 N ATOM 301 CA SER A 21 -8.982 -9.708 2.242 1.00 0.00 C ATOM 302 C SER A 21 -7.494 -9.388 2.413 1.00 0.00 C ATOM 303 O SER A 21 -6.860 -8.856 1.524 1.00 0.00 O ATOM 304 CB SER A 21 -9.167 -10.975 1.408 1.00 0.00 C ATOM 305 OG SER A 21 -10.256 -11.728 1.931 1.00 0.00 O ATOM 0 H SER A 21 -9.062 -7.791 1.309 1.00 0.00 H new ATOM 0 HA SER A 21 -9.409 -9.819 3.239 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.357 -10.714 0.367 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.255 -11.572 1.426 1.00 0.00 H new ATOM 0 HG SER A 21 -11.100 -11.355 1.601 1.00 0.00 H new ATOM 311 N LYS A 22 -6.929 -9.701 3.547 1.00 0.00 N ATOM 312 CA LYS A 22 -5.482 -9.405 3.761 1.00 0.00 C ATOM 313 C LYS A 22 -4.660 -9.886 2.563 1.00 0.00 C ATOM 314 O LYS A 22 -3.795 -9.189 2.071 1.00 0.00 O ATOM 315 CB LYS A 22 -5.098 -10.180 5.022 1.00 0.00 C ATOM 316 CG LYS A 22 -4.826 -9.197 6.164 1.00 0.00 C ATOM 317 CD LYS A 22 -5.839 -9.428 7.287 1.00 0.00 C ATOM 318 CE LYS A 22 -5.678 -8.340 8.351 1.00 0.00 C ATOM 319 NZ LYS A 22 -5.767 -9.058 9.654 1.00 0.00 N ATOM 0 H LYS A 22 -7.403 -10.147 4.332 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.292 -8.337 3.867 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.900 -10.863 5.300 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.213 -10.788 4.833 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.812 -9.332 6.541 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.897 -8.172 5.801 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.852 -9.412 6.886 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.687 -10.412 7.731 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.722 -7.826 8.248 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.458 -7.584 8.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.665 -8.377 10.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.690 -9.532 9.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.008 -9.767 9.712 1.00 0.00 H new ATOM 333 N ASP A 23 -4.926 -11.072 2.089 1.00 0.00 N ATOM 334 CA ASP A 23 -4.162 -11.596 0.921 1.00 0.00 C ATOM 335 C ASP A 23 -4.485 -10.776 -0.331 1.00 0.00 C ATOM 336 O ASP A 23 -3.731 -10.758 -1.283 1.00 0.00 O ATOM 337 CB ASP A 23 -4.637 -13.039 0.755 1.00 0.00 C ATOM 338 CG ASP A 23 -6.164 -13.063 0.650 1.00 0.00 C ATOM 339 OD1 ASP A 23 -6.687 -12.404 -0.233 1.00 0.00 O ATOM 340 OD2 ASP A 23 -6.784 -13.739 1.454 1.00 0.00 O ATOM 0 H ASP A 23 -5.639 -11.701 2.459 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.084 -11.536 1.070 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.193 -13.479 -0.138 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.310 -13.641 1.603 1.00 0.00 H new ATOM 345 N TRP A 24 -5.600 -10.097 -0.335 1.00 0.00 N ATOM 346 CA TRP A 24 -5.970 -9.279 -1.525 1.00 0.00 C ATOM 347 C TRP A 24 -4.937 -8.172 -1.747 1.00 0.00 C ATOM 348 O TRP A 24 -4.620 -7.823 -2.867 1.00 0.00 O ATOM 349 CB TRP A 24 -7.334 -8.674 -1.187 1.00 0.00 C ATOM 350 CG TRP A 24 -8.253 -8.808 -2.361 1.00 0.00 C ATOM 351 CD1 TRP A 24 -9.372 -9.568 -2.385 1.00 0.00 C ATOM 352 CD2 TRP A 24 -8.165 -8.171 -3.667 1.00 0.00 C ATOM 353 NE1 TRP A 24 -9.967 -9.449 -3.628 1.00 0.00 N ATOM 354 CE2 TRP A 24 -9.261 -8.598 -4.453 1.00 0.00 C ATOM 355 CE3 TRP A 24 -7.245 -7.276 -4.242 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -9.439 -8.153 -5.763 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -7.423 -6.824 -5.561 1.00 0.00 C ATOM 358 CH2 TRP A 24 -8.518 -7.263 -6.319 1.00 0.00 C ATOM 0 H TRP A 24 -6.270 -10.073 0.434 1.00 0.00 H new ATOM 0 HA TRP A 24 -6.003 -9.874 -2.438 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.761 -9.178 -0.320 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.220 -7.623 -0.921 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -9.741 -10.169 -1.567 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -10.823 -9.931 -3.901 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -6.397 -6.934 -3.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -10.283 -8.495 -6.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.713 -6.135 -5.993 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -8.649 -6.913 -7.332 1.00 0.00 H new ATOM 369 N CYS A 25 -4.411 -7.611 -0.690 1.00 0.00 N ATOM 370 CA CYS A 25 -3.405 -6.524 -0.860 1.00 0.00 C ATOM 371 C CYS A 25 -1.987 -7.099 -0.908 1.00 0.00 C ATOM 372 O CYS A 25 -1.102 -6.533 -1.520 1.00 0.00 O ATOM 373 CB CYS A 25 -3.565 -5.623 0.363 1.00 0.00 C ATOM 374 SG CYS A 25 -2.169 -4.472 0.431 1.00 0.00 S ATOM 0 H CYS A 25 -4.632 -7.856 0.275 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.560 -5.981 -1.792 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.504 -5.073 0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.602 -6.224 1.272 1.00 0.00 H new ATOM 379 N CYS A 26 -1.756 -8.207 -0.260 1.00 0.00 N ATOM 380 CA CYS A 26 -0.385 -8.794 -0.267 1.00 0.00 C ATOM 381 C CYS A 26 0.202 -8.736 -1.680 1.00 0.00 C ATOM 382 O CYS A 26 1.329 -8.326 -1.878 1.00 0.00 O ATOM 383 CB CYS A 26 -0.571 -10.245 0.178 1.00 0.00 C ATOM 384 SG CYS A 26 1.037 -11.078 0.228 1.00 0.00 S ATOM 0 H CYS A 26 -2.452 -8.730 0.272 1.00 0.00 H new ATOM 0 HA CYS A 26 0.300 -8.255 0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.039 -10.277 1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.239 -10.764 -0.509 1.00 0.00 H new ATOM 0 HG CYS A 26 0.876 -12.311 0.609 1.00 0.00 H new ATOM 389 N ASP A 27 -0.553 -9.143 -2.661 1.00 0.00 N ATOM 390 CA ASP A 27 -0.040 -9.109 -4.061 1.00 0.00 C ATOM 391 C ASP A 27 -0.284 -7.733 -4.698 1.00 0.00 C ATOM 392 O ASP A 27 0.387 -7.349 -5.634 1.00 0.00 O ATOM 393 CB ASP A 27 -0.837 -10.185 -4.800 1.00 0.00 C ATOM 394 CG ASP A 27 -0.183 -11.554 -4.589 1.00 0.00 C ATOM 395 OD1 ASP A 27 0.162 -11.857 -3.459 1.00 0.00 O ATOM 396 OD2 ASP A 27 -0.040 -12.275 -5.563 1.00 0.00 O ATOM 0 H ASP A 27 -1.503 -9.498 -2.555 1.00 0.00 H new ATOM 0 HA ASP A 27 1.035 -9.287 -4.104 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.864 -10.203 -4.437 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.879 -9.952 -5.864 1.00 0.00 H new ATOM 401 N PHE A 28 -1.247 -6.994 -4.210 1.00 0.00 N ATOM 402 CA PHE A 28 -1.536 -5.653 -4.809 1.00 0.00 C ATOM 403 C PHE A 28 -0.281 -4.772 -4.805 1.00 0.00 C ATOM 404 O PHE A 28 0.240 -4.419 -5.846 1.00 0.00 O ATOM 405 CB PHE A 28 -2.617 -5.046 -3.912 1.00 0.00 C ATOM 406 CG PHE A 28 -2.688 -3.551 -4.124 1.00 0.00 C ATOM 407 CD1 PHE A 28 -1.896 -2.701 -3.344 1.00 0.00 C ATOM 408 CD2 PHE A 28 -3.547 -3.015 -5.092 1.00 0.00 C ATOM 409 CE1 PHE A 28 -1.960 -1.316 -3.530 1.00 0.00 C ATOM 410 CE2 PHE A 28 -3.612 -1.628 -5.278 1.00 0.00 C ATOM 411 CZ PHE A 28 -2.818 -0.779 -4.497 1.00 0.00 C ATOM 0 H PHE A 28 -1.844 -7.258 -3.426 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.856 -5.732 -5.848 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.583 -5.499 -4.135 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.397 -5.263 -2.867 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -1.234 -3.115 -2.597 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -4.159 -3.670 -5.694 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.348 -0.661 -2.928 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.274 -1.214 -6.024 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.868 0.290 -4.641 1.00 0.00 H new ATOM 421 N VAL A 29 0.207 -4.411 -3.648 1.00 0.00 N ATOM 422 CA VAL A 29 1.425 -3.549 -3.595 1.00 0.00 C ATOM 423 C VAL A 29 2.635 -4.316 -4.134 1.00 0.00 C ATOM 424 O VAL A 29 3.570 -3.737 -4.651 1.00 0.00 O ATOM 425 CB VAL A 29 1.614 -3.187 -2.118 1.00 0.00 C ATOM 426 CG1 VAL A 29 1.782 -4.457 -1.279 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.862 -2.316 -1.968 1.00 0.00 C ATOM 0 H VAL A 29 -0.182 -4.673 -2.742 1.00 0.00 H new ATOM 0 HA VAL A 29 1.321 -2.654 -4.208 1.00 0.00 H new ATOM 0 HB VAL A 29 0.735 -2.644 -1.770 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.915 -4.186 -0.232 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.894 -5.081 -1.382 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.656 -5.009 -1.625 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.000 -2.056 -0.919 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.734 -2.865 -2.324 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.743 -1.405 -2.555 1.00 0.00 H new ATOM 437 N LYS A 30 2.619 -5.616 -4.028 1.00 0.00 N ATOM 438 CA LYS A 30 3.761 -6.420 -4.548 1.00 0.00 C ATOM 439 C LYS A 30 3.721 -6.450 -6.079 1.00 0.00 C ATOM 440 O LYS A 30 4.713 -6.705 -6.732 1.00 0.00 O ATOM 441 CB LYS A 30 3.546 -7.821 -3.977 1.00 0.00 C ATOM 442 CG LYS A 30 4.857 -8.608 -4.038 1.00 0.00 C ATOM 443 CD LYS A 30 4.996 -9.452 -2.771 1.00 0.00 C ATOM 444 CE LYS A 30 4.349 -10.821 -2.994 1.00 0.00 C ATOM 445 NZ LYS A 30 5.490 -11.760 -3.189 1.00 0.00 N ATOM 0 H LYS A 30 1.865 -6.156 -3.604 1.00 0.00 H new ATOM 0 HA LYS A 30 4.729 -6.008 -4.261 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.198 -7.755 -2.946 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.772 -8.340 -4.542 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.870 -9.249 -4.920 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.701 -7.925 -4.129 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.049 -9.573 -2.516 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.521 -8.946 -1.931 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.739 -11.113 -2.139 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.693 -10.811 -3.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.125 -12.721 -3.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.049 -11.461 -4.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.093 -11.754 -2.342 1.00 0.00 H new ATOM 459 N ASP A 31 2.577 -6.195 -6.653 1.00 0.00 N ATOM 460 CA ASP A 31 2.463 -6.212 -8.141 1.00 0.00 C ATOM 461 C ASP A 31 3.021 -4.916 -8.739 1.00 0.00 C ATOM 462 O ASP A 31 3.336 -4.849 -9.911 1.00 0.00 O ATOM 463 CB ASP A 31 0.963 -6.319 -8.418 1.00 0.00 C ATOM 464 CG ASP A 31 0.663 -7.666 -9.076 1.00 0.00 C ATOM 465 OD1 ASP A 31 1.575 -8.236 -9.652 1.00 0.00 O ATOM 466 OD2 ASP A 31 -0.472 -8.105 -8.992 1.00 0.00 O ATOM 0 H ASP A 31 1.714 -5.975 -6.156 1.00 0.00 H new ATOM 0 HA ASP A 31 3.027 -7.033 -8.585 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.403 -6.223 -7.488 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.643 -5.505 -9.068 1.00 0.00 H new ATOM 471 N ILE A 32 3.143 -3.889 -7.946 1.00 0.00 N ATOM 472 CA ILE A 32 3.677 -2.599 -8.477 1.00 0.00 C ATOM 473 C ILE A 32 5.187 -2.504 -8.235 1.00 0.00 C ATOM 474 O ILE A 32 5.743 -1.430 -8.119 1.00 0.00 O ATOM 475 CB ILE A 32 2.929 -1.503 -7.712 1.00 0.00 C ATOM 476 CG1 ILE A 32 3.006 -1.768 -6.204 1.00 0.00 C ATOM 477 CG2 ILE A 32 1.462 -1.485 -8.148 1.00 0.00 C ATOM 478 CD1 ILE A 32 2.564 -0.518 -5.442 1.00 0.00 C ATOM 0 H ILE A 32 2.898 -3.884 -6.956 1.00 0.00 H new ATOM 0 HA ILE A 32 3.529 -2.508 -9.553 1.00 0.00 H new ATOM 0 HB ILE A 32 3.390 -0.540 -7.931 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.369 -2.612 -5.940 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.024 -2.037 -5.923 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.930 -0.705 -7.603 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.403 -1.285 -9.218 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.007 -2.452 -7.934 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.619 -0.707 -4.370 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.219 0.315 -5.698 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.538 -0.269 -5.714 1.00 0.00 H new ATOM 490 N ARG A 33 5.852 -3.625 -8.174 1.00 0.00 N ATOM 491 CA ARG A 33 7.329 -3.619 -7.955 1.00 0.00 C ATOM 492 C ARG A 33 7.718 -2.636 -6.846 1.00 0.00 C ATOM 493 O ARG A 33 8.621 -1.838 -7.001 1.00 0.00 O ATOM 494 CB ARG A 33 7.928 -3.179 -9.292 1.00 0.00 C ATOM 495 CG ARG A 33 8.190 -4.409 -10.165 1.00 0.00 C ATOM 496 CD ARG A 33 9.697 -4.573 -10.379 1.00 0.00 C ATOM 497 NE ARG A 33 10.011 -5.940 -9.876 1.00 0.00 N ATOM 498 CZ ARG A 33 11.254 -6.331 -9.769 1.00 0.00 C ATOM 499 NH1 ARG A 33 12.226 -5.529 -10.106 1.00 0.00 N ATOM 500 NH2 ARG A 33 11.525 -7.530 -9.326 1.00 0.00 N ATOM 0 H ARG A 33 5.434 -4.551 -8.267 1.00 0.00 H new ATOM 0 HA ARG A 33 7.692 -4.597 -7.641 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.246 -2.497 -9.801 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.857 -2.634 -9.124 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.781 -5.300 -9.689 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.685 -4.301 -11.125 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.960 -4.470 -11.432 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.258 -3.813 -9.834 1.00 0.00 H new ATOM 0 HE ARG A 33 9.254 -6.572 -9.615 1.00 0.00 H new ATOM 0 HH11 ARG A 33 12.018 -4.593 -10.454 1.00 0.00 H new ATOM 0 HH12 ARG A 33 13.194 -5.838 -10.021 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.767 -8.160 -9.064 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.494 -7.836 -9.242 1.00 0.00 H new ATOM 514 N MET A 34 7.057 -2.697 -5.725 1.00 0.00 N ATOM 515 CA MET A 34 7.408 -1.777 -4.605 1.00 0.00 C ATOM 516 C MET A 34 8.089 -2.567 -3.484 1.00 0.00 C ATOM 517 O MET A 34 8.440 -3.718 -3.652 1.00 0.00 O ATOM 518 CB MET A 34 6.077 -1.196 -4.129 1.00 0.00 C ATOM 519 CG MET A 34 5.774 0.087 -4.903 1.00 0.00 C ATOM 520 SD MET A 34 6.609 1.483 -4.109 1.00 0.00 S ATOM 521 CE MET A 34 5.943 2.785 -5.176 1.00 0.00 C ATOM 0 H MET A 34 6.290 -3.342 -5.534 1.00 0.00 H new ATOM 0 HA MET A 34 8.099 -0.991 -4.910 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.277 -1.921 -4.279 1.00 0.00 H new ATOM 0 HB3 MET A 34 6.121 -0.987 -3.060 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.109 -0.011 -5.936 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.698 0.261 -4.932 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.335 3.751 -4.859 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.237 2.595 -6.208 1.00 0.00 H new ATOM 0 HE3 MET A 34 4.855 2.794 -5.104 1.00 0.00 H new ATOM 531 N ASN A 35 8.278 -1.964 -2.344 1.00 0.00 N ATOM 532 CA ASN A 35 8.938 -2.691 -1.220 1.00 0.00 C ATOM 533 C ASN A 35 8.003 -2.752 -0.011 1.00 0.00 C ATOM 534 O ASN A 35 8.102 -1.942 0.891 1.00 0.00 O ATOM 535 CB ASN A 35 10.186 -1.872 -0.896 1.00 0.00 C ATOM 536 CG ASN A 35 10.776 -2.346 0.433 1.00 0.00 C ATOM 537 OD1 ASN A 35 11.153 -3.494 0.569 1.00 0.00 O ATOM 538 ND2 ASN A 35 10.871 -1.508 1.429 1.00 0.00 N ATOM 0 H ASN A 35 8.006 -1.002 -2.140 1.00 0.00 H new ATOM 0 HA ASN A 35 9.185 -3.720 -1.481 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.922 -1.981 -1.692 1.00 0.00 H new ATOM 0 HB3 ASN A 35 9.934 -0.813 -0.837 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.261 -1.816 2.320 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.555 -0.545 1.317 1.00 0.00 H new ATOM 545 N PRO A 36 7.122 -3.715 -0.034 1.00 0.00 N ATOM 546 CA PRO A 36 6.152 -3.887 1.073 1.00 0.00 C ATOM 547 C PRO A 36 6.834 -4.508 2.294 1.00 0.00 C ATOM 548 O PRO A 36 7.969 -4.937 2.224 1.00 0.00 O ATOM 549 CB PRO A 36 5.109 -4.836 0.491 1.00 0.00 C ATOM 550 CG PRO A 36 5.821 -5.595 -0.584 1.00 0.00 C ATOM 551 CD PRO A 36 6.946 -4.723 -1.086 1.00 0.00 C ATOM 0 HA PRO A 36 5.722 -2.945 1.414 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.719 -5.509 1.255 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.259 -4.286 0.087 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.210 -6.536 -0.196 1.00 0.00 H new ATOM 0 HG3 PRO A 36 5.137 -5.843 -1.395 1.00 0.00 H new ATOM 0 HD2 PRO A 36 7.858 -5.300 -1.240 1.00 0.00 H new ATOM 0 HD3 PRO A 36 6.695 -4.261 -2.041 1.00 0.00 H new ATOM 559 N PRO A 37 6.108 -4.529 3.377 1.00 0.00 N ATOM 560 CA PRO A 37 6.632 -5.097 4.642 1.00 0.00 C ATOM 561 C PRO A 37 6.609 -6.626 4.588 1.00 0.00 C ATOM 562 O PRO A 37 5.664 -7.226 4.117 1.00 0.00 O ATOM 563 CB PRO A 37 5.659 -4.575 5.695 1.00 0.00 C ATOM 564 CG PRO A 37 4.384 -4.307 4.956 1.00 0.00 C ATOM 565 CD PRO A 37 4.739 -4.029 3.518 1.00 0.00 C ATOM 0 HA PRO A 37 7.665 -4.816 4.846 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.508 -5.307 6.488 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.039 -3.668 6.166 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.714 -5.164 5.026 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.860 -3.456 5.392 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.058 -4.537 2.835 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.680 -2.964 3.293 1.00 0.00 H new