USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 240 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 29 SER OG : rot -39:sc= 0.177 USER MOD Set 1.2: A 31 SER OG : rot 68:sc= 0.36 USER MOD Set 2.1: A 17 HIS :FLIP no HD1:sc= -1.95! F(o=-2.9,f=-1.4!) USER MOD Set 2.2: A 22 THR OG1 : rot -101:sc= 0.595 USER MOD Single : A 15 LYS NZ :NH3+ -145:sc= -1.15 (180deg=-3.07!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -12.2! C(o=-12!,f=-16!) USER MOD Single : A 32 THR OG1 : rot 30:sc= 0.877 USER MOD Single : A 33 GLN : amide:sc= -0.335 X(o=-0.34,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N LEU A 9 6.359 -2.635 -3.787 1.00 0.00 N ATOM 74 CA LEU A 9 7.110 -1.735 -2.917 1.00 0.00 C ATOM 75 C LEU A 9 8.284 -2.461 -2.269 1.00 0.00 C ATOM 76 O LEU A 9 8.196 -3.633 -1.901 1.00 0.00 O ATOM 77 CB LEU A 9 6.194 -1.156 -1.837 1.00 0.00 C ATOM 78 CG LEU A 9 4.829 -0.659 -2.312 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.966 -0.255 -1.126 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.992 0.508 -3.276 1.00 0.00 C ATOM 0 HA LEU A 9 7.501 -0.921 -3.527 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.036 -1.919 -1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.713 -0.327 -1.355 1.00 0.00 H new ATOM 0 HG LEU A 9 4.331 -1.473 -2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.998 0.096 -1.483 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.821 -1.115 -0.472 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.460 0.543 -0.572 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.010 0.849 -3.604 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.511 1.325 -2.774 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.572 0.187 -4.141 1.00 0.00 H new ATOM 92 N PRO A 10 9.412 -1.749 -2.121 1.00 0.00 N ATOM 93 CA PRO A 10 10.625 -2.304 -1.514 1.00 0.00 C ATOM 94 C PRO A 10 10.466 -2.544 -0.016 1.00 0.00 C ATOM 95 O PRO A 10 9.518 -2.076 0.614 1.00 0.00 O ATOM 96 CB PRO A 10 11.678 -1.224 -1.774 1.00 0.00 C ATOM 97 CG PRO A 10 10.899 0.039 -1.909 1.00 0.00 C ATOM 98 CD PRO A 10 9.589 -0.348 -2.537 1.00 0.00 C ATOM 0 HA PRO A 10 10.881 -3.278 -1.932 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.393 -1.162 -0.954 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.248 -1.436 -2.678 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.743 0.507 -0.937 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.431 0.761 -2.529 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.773 0.282 -2.184 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.620 -0.252 -3.622 1.00 0.00 H new ATOM 106 N PRO A 11 11.414 -3.291 0.568 1.00 0.00 N ATOM 107 CA PRO A 11 11.401 -3.610 1.998 1.00 0.00 C ATOM 108 C PRO A 11 11.689 -2.390 2.867 1.00 0.00 C ATOM 109 O PRO A 11 12.824 -1.918 2.935 1.00 0.00 O ATOM 110 CB PRO A 11 12.520 -4.645 2.143 1.00 0.00 C ATOM 111 CG PRO A 11 13.441 -4.367 1.006 1.00 0.00 C ATOM 112 CD PRO A 11 12.571 -3.883 -0.123 1.00 0.00 C ATOM 0 HA PRO A 11 10.425 -3.969 2.325 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.031 -4.544 3.100 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.128 -5.661 2.096 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.181 -3.615 1.278 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.989 -5.264 0.719 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.087 -3.150 -0.742 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.272 -4.701 -0.779 1.00 0.00 H new ATOM 120 N GLY A 12 10.654 -1.882 3.529 1.00 0.00 N ATOM 121 CA GLY A 12 10.818 -0.720 4.384 1.00 0.00 C ATOM 122 C GLY A 12 9.585 0.161 4.407 1.00 0.00 C ATOM 123 O GLY A 12 9.406 0.965 5.321 1.00 0.00 O ATOM 0 H GLY A 12 9.705 -2.254 3.489 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.045 -1.048 5.398 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.671 -0.136 4.039 1.00 0.00 H new ATOM 127 N TRP A 13 8.734 0.012 3.399 1.00 0.00 N ATOM 128 CA TRP A 13 7.512 0.803 3.306 1.00 0.00 C ATOM 129 C TRP A 13 6.461 0.299 4.289 1.00 0.00 C ATOM 130 O TRP A 13 6.588 -0.795 4.840 1.00 0.00 O ATOM 131 CB TRP A 13 6.959 0.758 1.881 1.00 0.00 C ATOM 132 CG TRP A 13 7.749 1.581 0.910 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.685 1.129 0.024 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.674 2.999 0.727 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.197 2.181 -0.696 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.592 3.339 -0.285 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.919 4.015 1.320 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.775 4.650 -0.715 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.101 5.316 0.892 1.00 0.00 C ATOM 140 CH2 TRP A 13 8.022 5.624 -0.118 1.00 0.00 C ATOM 0 H TRP A 13 8.867 -0.649 2.634 1.00 0.00 H new ATOM 0 HA TRP A 13 7.756 1.834 3.561 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.941 -0.277 1.539 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.927 1.109 1.888 1.00 0.00 H new ATOM 0 HD1 TRP A 13 8.979 0.097 -0.093 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.912 2.111 -1.420 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.206 3.787 2.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.486 4.890 -1.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.524 6.109 1.344 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.140 6.651 -0.432 1.00 0.00 H new ATOM 151 N ARG A 14 5.426 1.103 4.505 1.00 0.00 N ATOM 152 CA ARG A 14 4.353 0.737 5.423 1.00 0.00 C ATOM 153 C ARG A 14 3.064 1.476 5.076 1.00 0.00 C ATOM 154 O ARG A 14 3.039 2.705 5.009 1.00 0.00 O ATOM 155 CB ARG A 14 4.760 1.050 6.865 1.00 0.00 C ATOM 156 CG ARG A 14 5.458 -0.106 7.564 1.00 0.00 C ATOM 157 CD ARG A 14 5.908 0.281 8.965 1.00 0.00 C ATOM 158 NE ARG A 14 4.846 0.098 9.951 1.00 0.00 N ATOM 159 CZ ARG A 14 4.488 -1.086 10.435 1.00 0.00 C ATOM 160 NH1 ARG A 14 5.105 -2.186 10.027 1.00 0.00 N ATOM 161 NH2 ARG A 14 3.512 -1.172 11.330 1.00 0.00 N ATOM 0 H ARG A 14 5.307 2.012 4.058 1.00 0.00 H new ATOM 0 HA ARG A 14 4.174 -0.334 5.326 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.420 1.917 6.867 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.871 1.324 7.433 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.783 -0.960 7.620 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.321 -0.420 6.977 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.772 -0.320 9.247 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.230 1.322 8.968 1.00 0.00 H new ATOM 0 HE ARG A 14 4.352 0.925 10.286 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.856 -2.124 9.340 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.828 -3.094 10.400 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.035 -0.328 11.647 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.239 -2.082 11.700 1.00 0.00 H new ATOM 175 N LYS A 15 1.996 0.719 4.854 1.00 0.00 N ATOM 176 CA LYS A 15 0.702 1.299 4.515 1.00 0.00 C ATOM 177 C LYS A 15 -0.093 1.632 5.772 1.00 0.00 C ATOM 178 O LYS A 15 -0.499 0.738 6.515 1.00 0.00 O ATOM 179 CB LYS A 15 -0.097 0.336 3.633 1.00 0.00 C ATOM 180 CG LYS A 15 -1.522 0.790 3.373 1.00 0.00 C ATOM 181 CD LYS A 15 -2.037 0.276 2.038 1.00 0.00 C ATOM 182 CE LYS A 15 -2.230 -1.232 2.060 1.00 0.00 C ATOM 183 NZ LYS A 15 -0.932 -1.959 1.985 1.00 0.00 N ATOM 0 H LYS A 15 2.001 -0.300 4.903 1.00 0.00 H new ATOM 0 HA LYS A 15 0.880 2.223 3.965 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.418 0.218 2.679 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.118 -0.645 4.107 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.170 0.435 4.175 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.566 1.879 3.386 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.983 0.762 1.800 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.334 0.543 1.248 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.754 -1.518 2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.862 -1.529 1.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.055 -2.833 1.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.222 -1.356 1.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.611 -2.197 2.945 1.00 0.00 H new ATOM 197 N ILE A 16 -0.311 2.922 6.005 1.00 0.00 N ATOM 198 CA ILE A 16 -1.060 3.371 7.171 1.00 0.00 C ATOM 199 C ILE A 16 -2.476 3.789 6.789 1.00 0.00 C ATOM 200 O ILE A 16 -2.713 4.277 5.684 1.00 0.00 O ATOM 201 CB ILE A 16 -0.359 4.552 7.871 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.160 4.398 7.778 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.800 4.645 9.323 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.692 3.194 8.521 1.00 0.00 C ATOM 0 H ILE A 16 0.021 3.674 5.401 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.107 2.527 7.859 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.644 5.475 7.367 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.446 4.323 6.729 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.633 5.297 8.173 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.296 5.484 9.803 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.879 4.796 9.367 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.542 3.722 9.841 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.776 3.148 8.411 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.437 3.277 9.578 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.247 2.287 8.111 1.00 0.00 H new ATOM 216 N HIS A 17 -3.414 3.594 7.711 1.00 0.00 N ATOM 217 CA HIS A 17 -4.807 3.954 7.472 1.00 0.00 C ATOM 218 C HIS A 17 -5.309 4.923 8.538 1.00 0.00 C ATOM 219 O HIS A 17 -5.523 4.540 9.687 1.00 0.00 O ATOM 220 CB HIS A 17 -5.682 2.700 7.453 1.00 0.00 C ATOM 221 CG HIS A 17 -5.285 1.707 6.403 1.00 0.00 C ATOM 222 ND1 HIS A 17 -4.564 1.860 5.269 1.00 0.00 N flip ATOM 223 CD2 HIS A 17 -5.635 0.375 6.458 1.00 0.00 C flip ATOM 224 CE1 HIS A 17 -4.490 0.630 4.664 1.00 0.00 C flip ATOM 225 NE2 HIS A 17 -5.145 -0.249 5.402 1.00 0.00 N flip ATOM 0 H HIS A 17 -3.235 3.189 8.630 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.868 4.447 6.502 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.636 2.220 8.431 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.719 2.993 7.290 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -6.218 -0.086 7.241 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -3.980 0.416 3.737 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -5.254 -1.241 5.192 1.00 0.00 H new ATOM 233 N ASP A 18 -5.495 6.179 8.147 1.00 0.00 N ATOM 234 CA ASP A 18 -5.971 7.204 9.068 1.00 0.00 C ATOM 235 C ASP A 18 -7.288 7.801 8.582 1.00 0.00 C ATOM 236 O ASP A 18 -7.706 7.568 7.448 1.00 0.00 O ATOM 237 CB ASP A 18 -4.924 8.306 9.226 1.00 0.00 C ATOM 238 CG ASP A 18 -3.537 7.754 9.496 1.00 0.00 C ATOM 239 OD1 ASP A 18 -2.988 7.072 8.607 1.00 0.00 O ATOM 240 OD2 ASP A 18 -3.004 8.004 10.597 1.00 0.00 O ATOM 0 H ASP A 18 -5.323 6.512 7.198 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.141 6.735 10.037 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.900 8.913 8.321 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.215 8.965 10.044 1.00 0.00 H new ATOM 245 N ALA A 19 -7.938 8.573 9.448 1.00 0.00 N ATOM 246 CA ALA A 19 -9.206 9.205 9.107 1.00 0.00 C ATOM 247 C ALA A 19 -9.103 9.966 7.790 1.00 0.00 C ATOM 248 O ALA A 19 -10.046 9.990 7.000 1.00 0.00 O ATOM 249 CB ALA A 19 -9.649 10.137 10.224 1.00 0.00 C ATOM 0 H ALA A 19 -7.606 8.775 10.391 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.953 8.421 8.986 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.598 10.602 9.955 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.772 9.568 11.145 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.895 10.910 10.373 1.00 0.00 H new ATOM 255 N ALA A 20 -7.951 10.589 7.560 1.00 0.00 N ATOM 256 CA ALA A 20 -7.724 11.350 6.338 1.00 0.00 C ATOM 257 C ALA A 20 -7.743 10.441 5.114 1.00 0.00 C ATOM 258 O ALA A 20 -8.358 10.764 4.098 1.00 0.00 O ATOM 259 CB ALA A 20 -6.404 12.101 6.421 1.00 0.00 C ATOM 0 H ALA A 20 -7.161 10.581 8.205 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.533 12.073 6.234 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.248 12.665 5.501 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.428 12.787 7.268 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.589 11.390 6.554 1.00 0.00 H new ATOM 265 N GLY A 21 -7.064 9.303 5.216 1.00 0.00 N ATOM 266 CA GLY A 21 -7.014 8.366 4.110 1.00 0.00 C ATOM 267 C GLY A 21 -5.939 7.313 4.289 1.00 0.00 C ATOM 268 O GLY A 21 -5.733 6.805 5.393 1.00 0.00 O ATOM 0 H GLY A 21 -6.547 9.013 6.046 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.983 7.877 4.008 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.833 8.912 3.184 1.00 0.00 H new ATOM 272 N THR A 22 -5.252 6.979 3.201 1.00 0.00 N ATOM 273 CA THR A 22 -4.194 5.977 3.242 1.00 0.00 C ATOM 274 C THR A 22 -2.961 6.448 2.479 1.00 0.00 C ATOM 275 O THR A 22 -3.051 6.834 1.313 1.00 0.00 O ATOM 276 CB THR A 22 -4.668 4.636 2.653 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.732 4.101 3.448 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.523 3.637 2.592 1.00 0.00 C ATOM 0 H THR A 22 -5.410 7.388 2.280 1.00 0.00 H new ATOM 0 HA THR A 22 -3.935 5.833 4.291 1.00 0.00 H new ATOM 0 HB THR A 22 -5.027 4.816 1.640 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.380 3.403 4.039 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.882 2.697 2.172 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.727 4.034 1.963 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.139 3.462 3.597 1.00 0.00 H new ATOM 286 N TYR A 23 -1.811 6.413 3.143 1.00 0.00 N ATOM 287 CA TYR A 23 -0.560 6.837 2.526 1.00 0.00 C ATOM 288 C TYR A 23 0.514 5.763 2.679 1.00 0.00 C ATOM 289 O TYR A 23 0.276 4.710 3.269 1.00 0.00 O ATOM 290 CB TYR A 23 -0.079 8.148 3.150 1.00 0.00 C ATOM 291 CG TYR A 23 0.129 8.066 4.645 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.326 7.603 5.176 1.00 0.00 C ATOM 293 CD2 TYR A 23 -0.873 8.452 5.528 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.520 7.527 6.542 1.00 0.00 C ATOM 295 CE2 TYR A 23 -0.688 8.380 6.895 1.00 0.00 C ATOM 296 CZ TYR A 23 0.510 7.917 7.396 1.00 0.00 C ATOM 297 OH TYR A 23 0.699 7.843 8.758 1.00 0.00 O ATOM 0 H TYR A 23 -1.719 6.096 4.108 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.743 6.994 1.463 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.857 8.444 2.677 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.806 8.931 2.935 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.119 7.297 4.510 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.813 8.815 5.138 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.457 7.164 6.938 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.477 8.684 7.567 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.108 8.156 9.218 1.00 0.00 H new ATOM 307 N TYR A 24 1.697 6.040 2.142 1.00 0.00 N ATOM 308 CA TYR A 24 2.809 5.099 2.216 1.00 0.00 C ATOM 309 C TYR A 24 4.032 5.751 2.853 1.00 0.00 C ATOM 310 O TYR A 24 4.547 6.752 2.354 1.00 0.00 O ATOM 311 CB TYR A 24 3.161 4.583 0.819 1.00 0.00 C ATOM 312 CG TYR A 24 2.092 3.703 0.212 1.00 0.00 C ATOM 313 CD1 TYR A 24 0.991 4.256 -0.431 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.183 2.318 0.279 1.00 0.00 C ATOM 315 CE1 TYR A 24 0.012 3.457 -0.987 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.209 1.511 -0.275 1.00 0.00 C ATOM 317 CZ TYR A 24 0.126 2.084 -0.907 1.00 0.00 C ATOM 318 OH TYR A 24 -0.848 1.284 -1.461 1.00 0.00 O ATOM 0 H TYR A 24 1.911 6.908 1.651 1.00 0.00 H new ATOM 0 HA TYR A 24 2.501 4.259 2.839 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.337 5.433 0.160 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.094 4.022 0.872 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.900 5.330 -0.497 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.030 1.865 0.773 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.838 3.904 -1.482 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.295 0.436 -0.213 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.617 0.342 -1.319 1.00 0.00 H new ATOM 328 N TRP A 25 4.493 5.174 3.958 1.00 0.00 N ATOM 329 CA TRP A 25 5.656 5.697 4.664 1.00 0.00 C ATOM 330 C TRP A 25 6.847 4.755 4.523 1.00 0.00 C ATOM 331 O TRP A 25 6.754 3.568 4.837 1.00 0.00 O ATOM 332 CB TRP A 25 5.329 5.907 6.144 1.00 0.00 C ATOM 333 CG TRP A 25 6.521 5.769 7.041 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.724 6.401 6.907 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.624 4.948 8.209 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.570 6.021 7.922 1.00 0.00 N ATOM 337 CE2 TRP A 25 7.918 5.131 8.734 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.749 4.076 8.863 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.356 4.473 9.881 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.185 3.425 10.001 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.478 3.626 10.501 1.00 0.00 C ATOM 0 H TRP A 25 4.079 4.345 4.383 1.00 0.00 H new ATOM 0 HA TRP A 25 5.920 6.656 4.218 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.897 6.899 6.276 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.570 5.186 6.447 1.00 0.00 H new ATOM 0 HD1 TRP A 25 7.974 7.097 6.120 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.528 6.349 8.050 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.750 3.914 8.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.353 4.626 10.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.517 2.749 10.514 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.788 3.102 11.393 1.00 0.00 H new ATOM 352 N HIS A 26 7.967 5.291 4.049 1.00 0.00 N ATOM 353 CA HIS A 26 9.177 4.498 3.867 1.00 0.00 C ATOM 354 C HIS A 26 10.084 4.602 5.090 1.00 0.00 C ATOM 355 O HIS A 26 10.441 5.699 5.519 1.00 0.00 O ATOM 356 CB HIS A 26 9.931 4.956 2.618 1.00 0.00 C ATOM 357 CG HIS A 26 10.701 3.861 1.948 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.554 4.081 0.887 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.745 2.531 2.193 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.088 2.934 0.508 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.614 1.978 1.285 1.00 0.00 N ATOM 0 H HIS A 26 8.062 6.271 3.784 1.00 0.00 H new ATOM 0 HA HIS A 26 8.883 3.456 3.742 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.219 5.376 1.907 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.618 5.757 2.892 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.198 2.003 2.960 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.792 2.801 -0.300 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.854 0.989 1.221 1.00 0.00 H new ATOM 369 N VAL A 27 10.454 3.452 5.646 1.00 0.00 N ATOM 370 CA VAL A 27 11.319 3.415 6.819 1.00 0.00 C ATOM 371 C VAL A 27 12.722 3.910 6.484 1.00 0.00 C ATOM 372 O VAL A 27 13.254 4.819 7.120 1.00 0.00 O ATOM 373 CB VAL A 27 11.415 1.992 7.401 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.751 1.787 8.097 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.260 1.729 8.357 1.00 0.00 C ATOM 0 H VAL A 27 10.168 2.535 5.303 1.00 0.00 H new ATOM 0 HA VAL A 27 10.872 4.075 7.562 1.00 0.00 H new ATOM 0 HB VAL A 27 11.348 1.278 6.580 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.799 0.776 8.501 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.560 1.930 7.381 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.853 2.507 8.909 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.343 0.719 8.759 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.293 2.449 9.175 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.315 1.830 7.823 1.00 0.00 H new ATOM 385 N PRO A 28 13.335 3.299 5.459 1.00 0.00 N ATOM 386 CA PRO A 28 14.684 3.661 5.015 1.00 0.00 C ATOM 387 C PRO A 28 14.726 5.034 4.351 1.00 0.00 C ATOM 388 O PRO A 28 15.545 5.881 4.705 1.00 0.00 O ATOM 389 CB PRO A 28 15.031 2.566 4.004 1.00 0.00 C ATOM 390 CG PRO A 28 13.714 2.084 3.501 1.00 0.00 C ATOM 391 CD PRO A 28 12.760 2.207 4.656 1.00 0.00 C ATOM 0 HA PRO A 28 15.384 3.727 5.848 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.646 2.956 3.193 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.595 1.759 4.472 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.378 2.680 2.652 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.781 1.051 3.158 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.751 2.444 4.320 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.697 1.280 5.225 1.00 0.00 H new ATOM 399 N SER A 29 13.839 5.245 3.383 1.00 0.00 N ATOM 400 CA SER A 29 13.777 6.513 2.666 1.00 0.00 C ATOM 401 C SER A 29 13.080 7.579 3.507 1.00 0.00 C ATOM 402 O SER A 29 12.936 8.724 3.081 1.00 0.00 O ATOM 403 CB SER A 29 13.043 6.335 1.336 1.00 0.00 C ATOM 404 OG SER A 29 13.262 7.443 0.480 1.00 0.00 O ATOM 0 H SER A 29 13.154 4.554 3.078 1.00 0.00 H new ATOM 0 HA SER A 29 14.797 6.841 2.468 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.384 5.422 0.848 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.975 6.219 1.519 1.00 0.00 H new ATOM 0 HG SER A 29 13.252 8.270 1.006 1.00 0.00 H new ATOM 410 N GLY A 30 12.648 7.191 4.703 1.00 0.00 N ATOM 411 CA GLY A 30 11.971 8.124 5.584 1.00 0.00 C ATOM 412 C GLY A 30 11.140 9.139 4.827 1.00 0.00 C ATOM 413 O GLY A 30 11.065 10.305 5.216 1.00 0.00 O ATOM 0 H GLY A 30 12.755 6.248 5.077 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.328 7.571 6.268 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.710 8.646 6.192 1.00 0.00 H new ATOM 417 N SER A 31 10.513 8.696 3.741 1.00 0.00 N ATOM 418 CA SER A 31 9.687 9.577 2.923 1.00 0.00 C ATOM 419 C SER A 31 8.230 9.126 2.942 1.00 0.00 C ATOM 420 O SER A 31 7.934 7.942 3.111 1.00 0.00 O ATOM 421 CB SER A 31 10.205 9.605 1.484 1.00 0.00 C ATOM 422 OG SER A 31 11.301 10.495 1.354 1.00 0.00 O ATOM 0 H SER A 31 10.561 7.733 3.408 1.00 0.00 H new ATOM 0 HA SER A 31 9.744 10.582 3.342 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.509 8.602 1.184 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.403 9.910 0.811 1.00 0.00 H new ATOM 0 HG SER A 31 12.069 10.143 1.850 1.00 0.00 H new ATOM 428 N THR A 32 7.320 10.080 2.767 1.00 0.00 N ATOM 429 CA THR A 32 5.893 9.783 2.765 1.00 0.00 C ATOM 430 C THR A 32 5.202 10.414 1.562 1.00 0.00 C ATOM 431 O THR A 32 5.135 11.638 1.445 1.00 0.00 O ATOM 432 CB THR A 32 5.213 10.283 4.054 1.00 0.00 C ATOM 433 OG1 THR A 32 5.252 11.713 4.105 1.00 0.00 O ATOM 434 CG2 THR A 32 5.898 9.707 5.285 1.00 0.00 C ATOM 0 H THR A 32 7.546 11.064 2.625 1.00 0.00 H new ATOM 0 HA THR A 32 5.796 8.699 2.709 1.00 0.00 H new ATOM 0 HB THR A 32 4.176 9.949 4.045 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.240 12.073 3.194 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.401 10.074 6.183 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.841 8.619 5.257 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.943 10.015 5.297 1.00 0.00 H new ATOM 442 N GLN A 33 4.689 9.573 0.671 1.00 0.00 N ATOM 443 CA GLN A 33 4.002 10.050 -0.523 1.00 0.00 C ATOM 444 C GLN A 33 2.513 9.726 -0.462 1.00 0.00 C ATOM 445 O GLN A 33 2.066 8.980 0.410 1.00 0.00 O ATOM 446 CB GLN A 33 4.620 9.428 -1.776 1.00 0.00 C ATOM 447 CG GLN A 33 6.072 9.822 -1.999 1.00 0.00 C ATOM 448 CD GLN A 33 6.769 8.933 -3.010 1.00 0.00 C ATOM 449 OE1 GLN A 33 7.958 8.642 -2.882 1.00 0.00 O ATOM 450 NE2 GLN A 33 6.032 8.498 -4.025 1.00 0.00 N ATOM 0 H GLN A 33 4.736 8.557 0.753 1.00 0.00 H new ATOM 0 HA GLN A 33 4.118 11.133 -0.568 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.554 8.342 -1.703 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.034 9.725 -2.646 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.116 10.857 -2.339 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.607 9.776 -1.050 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.050 8.764 -4.093 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.448 7.898 -4.737 1.00 0.00 H new ATOM 459 N TRP A 34 1.751 10.289 -1.393 1.00 0.00 N ATOM 460 CA TRP A 34 0.312 10.060 -1.444 1.00 0.00 C ATOM 461 C TRP A 34 -0.019 8.881 -2.352 1.00 0.00 C ATOM 462 O TRP A 34 -1.045 8.222 -2.178 1.00 0.00 O ATOM 463 CB TRP A 34 -0.409 11.316 -1.935 1.00 0.00 C ATOM 464 CG TRP A 34 -0.712 12.294 -0.841 1.00 0.00 C ATOM 465 CD1 TRP A 34 -0.119 13.507 -0.639 1.00 0.00 C ATOM 466 CD2 TRP A 34 -1.680 12.140 0.202 1.00 0.00 C ATOM 467 NE1 TRP A 34 -0.661 14.117 0.468 1.00 0.00 N ATOM 468 CE2 TRP A 34 -1.621 13.298 1.001 1.00 0.00 C ATOM 469 CE3 TRP A 34 -2.593 11.136 0.538 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -2.439 13.478 2.113 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -3.404 11.316 1.642 1.00 0.00 C ATOM 472 CH2 TRP A 34 -3.323 12.479 2.419 1.00 0.00 C ATOM 0 H TRP A 34 2.106 10.907 -2.123 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.029 9.826 -0.436 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.205 11.806 -2.691 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.341 11.025 -2.420 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.661 13.926 -1.258 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.392 15.031 0.833 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.663 10.236 -0.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.378 14.374 2.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.113 10.547 1.911 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -3.971 12.589 3.276 1.00 0.00 H new ATOM 483 N GLN A 35 0.854 8.620 -3.318 1.00 0.00 N ATOM 484 CA GLN A 35 0.652 7.519 -4.253 1.00 0.00 C ATOM 485 C GLN A 35 1.491 6.308 -3.858 1.00 0.00 C ATOM 486 O GLN A 35 2.145 6.308 -2.815 1.00 0.00 O ATOM 487 CB GLN A 35 1.006 7.959 -5.675 1.00 0.00 C ATOM 488 CG GLN A 35 0.182 9.135 -6.172 1.00 0.00 C ATOM 489 CD GLN A 35 0.043 9.155 -7.681 1.00 0.00 C ATOM 490 OE1 GLN A 35 0.913 8.664 -8.402 1.00 0.00 O ATOM 491 NE2 GLN A 35 -1.054 9.724 -8.167 1.00 0.00 N ATOM 0 H GLN A 35 1.708 9.155 -3.474 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.400 7.235 -4.219 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.062 8.225 -5.711 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.866 7.116 -6.352 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.809 9.096 -5.720 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.646 10.064 -5.842 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.748 10.118 -7.532 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.202 9.767 -9.175 1.00 0.00 H new ATOM 500 N ARG A 36 1.468 5.279 -4.699 1.00 0.00 N ATOM 501 CA ARG A 36 2.225 4.061 -4.436 1.00 0.00 C ATOM 502 C ARG A 36 3.664 4.199 -4.926 1.00 0.00 C ATOM 503 O ARG A 36 3.928 4.346 -6.119 1.00 0.00 O ATOM 504 CB ARG A 36 1.557 2.863 -5.114 1.00 0.00 C ATOM 505 CG ARG A 36 1.997 1.522 -4.551 1.00 0.00 C ATOM 506 CD ARG A 36 0.901 0.476 -4.684 1.00 0.00 C ATOM 507 NE ARG A 36 0.650 0.121 -6.078 1.00 0.00 N ATOM 508 CZ ARG A 36 -0.419 -0.556 -6.483 1.00 0.00 C ATOM 509 NH1 ARG A 36 -1.331 -0.947 -5.605 1.00 0.00 N ATOM 510 NH2 ARG A 36 -0.576 -0.842 -7.769 1.00 0.00 N ATOM 0 H ARG A 36 0.934 5.265 -5.568 1.00 0.00 H new ATOM 0 HA ARG A 36 2.240 3.898 -3.358 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.476 2.954 -5.010 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.778 2.890 -6.181 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.891 1.182 -5.074 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.266 1.637 -3.501 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.183 -0.418 -4.127 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.017 0.854 -4.235 1.00 0.00 H new ATOM 0 HE ARG A 36 1.333 0.409 -6.779 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.213 -0.728 -4.616 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.151 -1.467 -5.918 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.124 -0.542 -8.447 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.397 -1.362 -8.079 1.00 0.00 H new ATOM 524 N PRO A 37 4.617 4.153 -3.984 1.00 0.00 N ATOM 525 CA PRO A 37 6.045 4.271 -4.296 1.00 0.00 C ATOM 526 C PRO A 37 6.579 3.050 -5.036 1.00 0.00 C ATOM 527 O PRO A 37 5.878 2.050 -5.194 1.00 0.00 O ATOM 528 CB PRO A 37 6.700 4.390 -2.917 1.00 0.00 C ATOM 529 CG PRO A 37 5.748 3.722 -1.987 1.00 0.00 C ATOM 530 CD PRO A 37 4.375 3.980 -2.541 1.00 0.00 C ATOM 0 HA PRO A 37 6.250 5.115 -4.955 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.676 3.906 -2.899 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.856 5.433 -2.642 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.949 2.652 -1.925 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.843 4.123 -0.978 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.699 3.148 -2.344 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.924 4.869 -2.100 1.00 0.00 H new ATOM 538 N THR A 38 7.826 3.137 -5.489 1.00 0.00 N ATOM 539 CA THR A 38 8.455 2.040 -6.213 1.00 0.00 C ATOM 540 C THR A 38 9.953 1.983 -5.934 1.00 0.00 C ATOM 541 O THR A 38 10.538 2.947 -5.440 1.00 0.00 O ATOM 542 CB THR A 38 8.231 2.168 -7.731 1.00 0.00 C ATOM 543 OG1 THR A 38 8.823 3.380 -8.213 1.00 0.00 O ATOM 544 CG2 THR A 38 6.747 2.156 -8.063 1.00 0.00 C ATOM 0 H THR A 38 8.420 3.957 -5.367 1.00 0.00 H new ATOM 0 HA THR A 38 7.988 1.120 -5.861 1.00 0.00 H new ATOM 0 HB THR A 38 8.702 1.314 -8.218 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.678 3.453 -9.179 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.615 2.248 -9.141 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.305 1.220 -7.721 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.256 2.992 -7.565 1.00 0.00 H new ATOM 552 N TRP A 39 10.567 0.850 -6.256 1.00 0.00 N ATOM 553 CA TRP A 39 11.998 0.670 -6.040 1.00 0.00 C ATOM 554 C TRP A 39 12.712 0.366 -7.352 1.00 0.00 C ATOM 555 O TRP A 39 13.939 0.274 -7.396 1.00 0.00 O ATOM 556 CB TRP A 39 12.245 -0.459 -5.038 1.00 0.00 C ATOM 557 CG TRP A 39 12.069 -1.826 -5.627 1.00 0.00 C ATOM 558 CD1 TRP A 39 11.377 -2.147 -6.761 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.590 -3.056 -5.112 1.00 0.00 C ATOM 560 NE1 TRP A 39 11.438 -3.502 -6.981 1.00 0.00 N ATOM 561 CE2 TRP A 39 12.177 -4.082 -5.984 1.00 0.00 C ATOM 562 CE3 TRP A 39 13.368 -3.389 -4.000 1.00 0.00 C ATOM 563 CZ2 TRP A 39 12.515 -5.417 -5.777 1.00 0.00 C ATOM 564 CZ3 TRP A 39 13.703 -4.715 -3.794 1.00 0.00 C ATOM 565 CH2 TRP A 39 13.277 -5.715 -4.680 1.00 0.00 C ATOM 0 H TRP A 39 10.097 0.043 -6.667 1.00 0.00 H new ATOM 0 HA TRP A 39 12.399 1.600 -5.636 1.00 0.00 H new ATOM 0 HB2 TRP A 39 13.257 -0.369 -4.643 1.00 0.00 H new ATOM 0 HB3 TRP A 39 11.562 -0.343 -4.196 1.00 0.00 H new ATOM 0 HD1 TRP A 39 10.859 -1.440 -7.391 1.00 0.00 H new ATOM 0 HE1 TRP A 39 11.003 -3.996 -7.760 1.00 0.00 H new ATOM 0 HE3 TRP A 39 13.702 -2.625 -3.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 12.188 -6.189 -6.457 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 14.302 -4.985 -2.937 1.00 0.00 H new ATOM 0 HH2 TRP A 39 13.556 -6.741 -4.493 1.00 0.00 H new