USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=8 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 -32:sc= 0.184 USER MOD Set 1.2: A 31 SER OG : rot 46:sc= 1.22 USER MOD Set 2.1: A 17 HIS : no HD1:sc= 0.0387 X(o=0.081,f=0) USER MOD Set 2.2: A 22 THR OG1 : rot -98:sc= 0.0418 USER MOD Single : A 15 LYS NZ :NH3+ 123:sc= -0.136 (180deg=-0.611) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= -2.79! USER MOD Single : A 26 HIS : no HD1:sc= -12.6! C(o=-13!,f=-16!) USER MOD Single : A 32 THR OG1 : rot 32:sc= 0.73 USER MOD Single : A 33 GLN : amide:sc= -0.21 X(o=-0.21,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N LEU A 9 6.258 -2.815 -3.606 1.00 0.00 N ATOM 74 CA LEU A 9 7.033 -1.907 -2.767 1.00 0.00 C ATOM 75 C LEU A 9 8.201 -2.637 -2.110 1.00 0.00 C ATOM 76 O LEU A 9 8.093 -3.795 -1.706 1.00 0.00 O ATOM 77 CB LEU A 9 6.139 -1.282 -1.695 1.00 0.00 C ATOM 78 CG LEU A 9 4.777 -0.775 -2.169 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.912 -0.379 -0.983 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.948 0.399 -3.122 1.00 0.00 C ATOM 0 HA LEU A 9 7.433 -1.117 -3.402 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.976 -2.021 -0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.677 -0.449 -1.242 1.00 0.00 H new ATOM 0 HG LEU A 9 4.276 -1.582 -2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.947 -0.021 -1.340 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.762 -1.244 -0.337 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.407 0.412 -0.420 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.968 0.747 -3.450 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.469 1.209 -2.612 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.529 0.083 -3.988 1.00 0.00 H new ATOM 92 N PRO A 10 9.344 -1.945 -1.998 1.00 0.00 N ATOM 93 CA PRO A 10 10.553 -2.505 -1.388 1.00 0.00 C ATOM 94 C PRO A 10 10.407 -2.698 0.117 1.00 0.00 C ATOM 95 O PRO A 10 9.463 -2.210 0.741 1.00 0.00 O ATOM 96 CB PRO A 10 11.624 -1.456 -1.692 1.00 0.00 C ATOM 97 CG PRO A 10 10.870 -0.181 -1.857 1.00 0.00 C ATOM 98 CD PRO A 10 9.544 -0.560 -2.458 1.00 0.00 C ATOM 0 HA PRO A 10 10.785 -3.495 -1.780 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.350 -1.385 -0.882 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.179 -1.707 -2.596 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.735 0.320 -0.898 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.409 0.510 -2.505 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.745 0.097 -2.115 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.563 -0.497 -3.546 1.00 0.00 H new ATOM 106 N PRO A 11 11.362 -3.423 0.718 1.00 0.00 N ATOM 107 CA PRO A 11 11.361 -3.695 2.158 1.00 0.00 C ATOM 108 C PRO A 11 11.655 -2.446 2.984 1.00 0.00 C ATOM 109 O PRO A 11 12.795 -1.988 3.050 1.00 0.00 O ATOM 110 CB PRO A 11 12.483 -4.722 2.325 1.00 0.00 C ATOM 111 CG PRO A 11 13.395 -4.480 1.172 1.00 0.00 C ATOM 112 CD PRO A 11 12.515 -4.035 0.036 1.00 0.00 C ATOM 0 HA PRO A 11 10.389 -4.044 2.506 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.002 -4.590 3.274 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.093 -5.740 2.314 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.136 -3.718 1.414 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.942 -5.386 0.910 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.024 -3.321 -0.611 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.212 -4.874 -0.591 1.00 0.00 H new ATOM 120 N GLY A 12 10.618 -1.902 3.613 1.00 0.00 N ATOM 121 CA GLY A 12 10.787 -0.711 4.425 1.00 0.00 C ATOM 122 C GLY A 12 9.548 0.163 4.438 1.00 0.00 C ATOM 123 O GLY A 12 9.364 0.977 5.343 1.00 0.00 O ATOM 0 H GLY A 12 9.665 -2.264 3.575 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.032 -1.003 5.446 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.631 -0.134 4.047 1.00 0.00 H new ATOM 127 N TRP A 13 8.698 -0.005 3.431 1.00 0.00 N ATOM 128 CA TRP A 13 7.471 0.777 3.329 1.00 0.00 C ATOM 129 C TRP A 13 6.420 0.271 4.312 1.00 0.00 C ATOM 130 O TRP A 13 6.511 -0.851 4.809 1.00 0.00 O ATOM 131 CB TRP A 13 6.923 0.719 1.902 1.00 0.00 C ATOM 132 CG TRP A 13 7.738 1.505 0.921 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.689 1.018 0.069 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.675 2.917 0.690 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.221 2.042 -0.676 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.616 3.217 -0.315 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.915 3.956 1.233 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.815 4.512 -0.784 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.115 5.241 0.766 1.00 0.00 C ATOM 140 CH2 TRP A 13 8.057 5.511 -0.234 1.00 0.00 C ATOM 0 H TRP A 13 8.836 -0.675 2.674 1.00 0.00 H new ATOM 0 HA TRP A 13 7.706 1.812 3.579 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.882 -0.321 1.578 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.900 1.095 1.898 1.00 0.00 H new ATOM 0 HD1 TRP A 13 8.980 -0.019 -0.007 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.949 1.944 -1.384 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.185 3.758 2.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.542 4.722 -1.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.534 6.052 1.180 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.188 6.526 -0.578 1.00 0.00 H new ATOM 151 N ARG A 14 5.423 1.106 4.587 1.00 0.00 N ATOM 152 CA ARG A 14 4.355 0.744 5.511 1.00 0.00 C ATOM 153 C ARG A 14 3.059 1.462 5.153 1.00 0.00 C ATOM 154 O ARG A 14 3.024 2.688 5.052 1.00 0.00 O ATOM 155 CB ARG A 14 4.759 1.082 6.948 1.00 0.00 C ATOM 156 CG ARG A 14 5.549 -0.021 7.634 1.00 0.00 C ATOM 157 CD ARG A 14 6.221 0.482 8.901 1.00 0.00 C ATOM 158 NE ARG A 14 6.883 -0.594 9.634 1.00 0.00 N ATOM 159 CZ ARG A 14 6.243 -1.441 10.433 1.00 0.00 C ATOM 160 NH1 ARG A 14 4.932 -1.338 10.600 1.00 0.00 N ATOM 161 NH2 ARG A 14 6.914 -2.395 11.065 1.00 0.00 N ATOM 0 H ARG A 14 5.333 2.038 4.183 1.00 0.00 H new ATOM 0 HA ARG A 14 4.188 -0.330 5.431 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.354 1.995 6.944 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.861 1.290 7.530 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.884 -0.849 7.878 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.304 -0.409 6.950 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.952 1.248 8.644 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.477 0.954 9.543 1.00 0.00 H new ATOM 0 HE ARG A 14 7.892 -0.701 9.527 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.412 -0.607 10.114 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.443 -1.990 11.214 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.923 -2.479 10.938 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.421 -3.045 11.678 1.00 0.00 H new ATOM 175 N LYS A 15 1.994 0.691 4.961 1.00 0.00 N ATOM 176 CA LYS A 15 0.694 1.252 4.615 1.00 0.00 C ATOM 177 C LYS A 15 -0.095 1.614 5.870 1.00 0.00 C ATOM 178 O LYS A 15 -0.497 0.736 6.635 1.00 0.00 O ATOM 179 CB LYS A 15 -0.104 0.260 3.767 1.00 0.00 C ATOM 180 CG LYS A 15 -1.579 0.606 3.652 1.00 0.00 C ATOM 181 CD LYS A 15 -2.195 0.010 2.397 1.00 0.00 C ATOM 182 CE LYS A 15 -2.686 -1.410 2.637 1.00 0.00 C ATOM 183 NZ LYS A 15 -3.798 -1.452 3.626 1.00 0.00 N ATOM 0 H LYS A 15 2.006 -0.326 5.039 1.00 0.00 H new ATOM 0 HA LYS A 15 0.862 2.161 4.038 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.330 0.218 2.768 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.006 -0.736 4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.110 0.237 4.530 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.700 1.689 3.639 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.027 0.633 2.068 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.459 0.011 1.593 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.022 -1.842 1.694 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.859 -2.025 2.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.628 -1.907 3.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.499 -1.995 4.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.044 -0.483 3.913 1.00 0.00 H new ATOM 197 N ILE A 16 -0.313 2.908 6.074 1.00 0.00 N ATOM 198 CA ILE A 16 -1.055 3.383 7.235 1.00 0.00 C ATOM 199 C ILE A 16 -2.490 3.741 6.861 1.00 0.00 C ATOM 200 O ILE A 16 -2.780 4.065 5.709 1.00 0.00 O ATOM 201 CB ILE A 16 -0.380 4.613 7.871 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.141 4.498 7.765 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.807 4.760 9.323 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.742 3.511 8.743 1.00 0.00 C ATOM 0 H ILE A 16 0.013 3.646 5.451 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.063 2.568 7.959 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.696 5.504 7.329 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.405 4.199 6.751 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.584 5.480 7.933 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.322 5.633 9.758 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.889 4.883 9.373 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.517 3.869 9.880 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.824 3.481 8.611 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.509 3.820 9.762 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.327 2.520 8.561 1.00 0.00 H new ATOM 216 N HIS A 17 -3.384 3.681 7.843 1.00 0.00 N ATOM 217 CA HIS A 17 -4.789 4.002 7.618 1.00 0.00 C ATOM 218 C HIS A 17 -5.282 5.030 8.633 1.00 0.00 C ATOM 219 O HIS A 17 -5.458 4.718 9.811 1.00 0.00 O ATOM 220 CB HIS A 17 -5.642 2.736 7.702 1.00 0.00 C ATOM 221 CG HIS A 17 -6.888 2.797 6.872 1.00 0.00 C ATOM 222 ND1 HIS A 17 -6.966 2.282 5.594 1.00 0.00 N ATOM 223 CD2 HIS A 17 -8.109 3.313 7.144 1.00 0.00 C ATOM 224 CE1 HIS A 17 -8.181 2.482 5.116 1.00 0.00 C ATOM 225 NE2 HIS A 17 -8.895 3.105 6.037 1.00 0.00 N ATOM 0 H HIS A 17 -3.161 3.413 8.802 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.883 4.430 6.620 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.044 1.883 7.382 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -5.916 2.561 8.742 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -8.410 3.798 8.061 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.531 2.186 4.138 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -9.871 3.386 5.941 1.00 0.00 H new ATOM 233 N ASP A 18 -5.501 6.255 8.168 1.00 0.00 N ATOM 234 CA ASP A 18 -5.973 7.328 9.035 1.00 0.00 C ATOM 235 C ASP A 18 -7.321 7.858 8.557 1.00 0.00 C ATOM 236 O ASP A 18 -7.762 7.554 7.449 1.00 0.00 O ATOM 237 CB ASP A 18 -4.950 8.464 9.079 1.00 0.00 C ATOM 238 CG ASP A 18 -5.186 9.411 10.239 1.00 0.00 C ATOM 239 OD1 ASP A 18 -5.201 8.940 11.395 1.00 0.00 O ATOM 240 OD2 ASP A 18 -5.357 10.623 9.991 1.00 0.00 O ATOM 0 H ASP A 18 -5.359 6.529 7.196 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.097 6.923 10.039 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.947 8.043 9.155 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.991 9.022 8.144 1.00 0.00 H new ATOM 245 N ALA A 19 -7.972 8.652 9.402 1.00 0.00 N ATOM 246 CA ALA A 19 -9.269 9.225 9.065 1.00 0.00 C ATOM 247 C ALA A 19 -9.200 10.015 7.762 1.00 0.00 C ATOM 248 O ALA A 19 -10.204 10.182 7.073 1.00 0.00 O ATOM 249 CB ALA A 19 -9.762 10.115 10.198 1.00 0.00 C ATOM 0 H ALA A 19 -7.622 8.912 10.324 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.975 8.406 8.925 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.732 10.537 9.934 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.859 9.524 11.109 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.048 10.922 10.364 1.00 0.00 H new ATOM 255 N ALA A 20 -8.006 10.498 7.432 1.00 0.00 N ATOM 256 CA ALA A 20 -7.806 11.269 6.210 1.00 0.00 C ATOM 257 C ALA A 20 -7.792 10.361 4.985 1.00 0.00 C ATOM 258 O ALA A 20 -8.386 10.682 3.957 1.00 0.00 O ATOM 259 CB ALA A 20 -6.512 12.065 6.295 1.00 0.00 C ATOM 0 H ALA A 20 -7.164 10.369 7.993 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.640 11.963 6.106 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.375 12.636 5.377 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.560 12.748 7.143 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.673 11.382 6.426 1.00 0.00 H new ATOM 265 N GLY A 21 -7.107 9.227 5.102 1.00 0.00 N ATOM 266 CA GLY A 21 -7.028 8.292 3.996 1.00 0.00 C ATOM 267 C GLY A 21 -5.947 7.248 4.196 1.00 0.00 C ATOM 268 O GLY A 21 -5.741 6.761 5.307 1.00 0.00 O ATOM 0 H GLY A 21 -6.606 8.940 5.943 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.991 7.795 3.875 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.834 8.840 3.074 1.00 0.00 H new ATOM 272 N THR A 22 -5.255 6.901 3.115 1.00 0.00 N ATOM 273 CA THR A 22 -4.192 5.905 3.175 1.00 0.00 C ATOM 274 C THR A 22 -2.959 6.369 2.408 1.00 0.00 C ATOM 275 O THR A 22 -3.041 6.695 1.222 1.00 0.00 O ATOM 276 CB THR A 22 -4.657 4.550 2.608 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.790 4.075 3.343 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.536 3.524 2.672 1.00 0.00 C ATOM 0 H THR A 22 -5.412 7.295 2.187 1.00 0.00 H new ATOM 0 HA THR A 22 -3.936 5.780 4.227 1.00 0.00 H new ATOM 0 HB THR A 22 -4.937 4.693 1.564 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.495 3.423 4.013 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.887 2.575 2.266 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.686 3.876 2.087 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.230 3.384 3.709 1.00 0.00 H new ATOM 286 N TYR A 23 -1.820 6.397 3.088 1.00 0.00 N ATOM 287 CA TYR A 23 -0.571 6.824 2.469 1.00 0.00 C ATOM 288 C TYR A 23 0.522 5.778 2.670 1.00 0.00 C ATOM 289 O TYR A 23 0.330 4.792 3.382 1.00 0.00 O ATOM 290 CB TYR A 23 -0.120 8.164 3.052 1.00 0.00 C ATOM 291 CG TYR A 23 0.075 8.139 4.551 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.274 7.714 5.108 1.00 0.00 C ATOM 293 CD2 TYR A 23 -0.941 8.539 5.410 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.457 7.688 6.477 1.00 0.00 C ATOM 295 CE2 TYR A 23 -0.767 8.519 6.781 1.00 0.00 C ATOM 296 CZ TYR A 23 0.434 8.091 7.310 1.00 0.00 C ATOM 297 OH TYR A 23 0.610 8.068 8.674 1.00 0.00 O ATOM 0 H TYR A 23 -1.735 6.129 4.069 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.747 6.940 1.400 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.816 8.460 2.578 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.859 8.926 2.803 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.078 7.398 4.459 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.883 8.871 4.999 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.396 7.354 6.893 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.566 8.836 7.435 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.206 8.384 9.115 1.00 0.00 H new ATOM 307 N TYR A 24 1.668 5.999 2.036 1.00 0.00 N ATOM 308 CA TYR A 24 2.791 5.076 2.142 1.00 0.00 C ATOM 309 C TYR A 24 4.000 5.759 2.775 1.00 0.00 C ATOM 310 O TYR A 24 4.408 6.840 2.352 1.00 0.00 O ATOM 311 CB TYR A 24 3.163 4.532 0.762 1.00 0.00 C ATOM 312 CG TYR A 24 2.123 3.604 0.177 1.00 0.00 C ATOM 313 CD1 TYR A 24 1.055 4.101 -0.560 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.210 2.229 0.358 1.00 0.00 C ATOM 315 CE1 TYR A 24 0.103 3.257 -1.096 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.262 1.377 -0.175 1.00 0.00 C ATOM 317 CZ TYR A 24 0.210 1.895 -0.901 1.00 0.00 C ATOM 318 OH TYR A 24 -0.736 1.051 -1.434 1.00 0.00 O ATOM 0 H TYR A 24 1.844 6.810 1.443 1.00 0.00 H new ATOM 0 HA TYR A 24 2.488 4.247 2.782 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.316 5.368 0.080 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.112 4.001 0.834 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.968 5.166 -0.716 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.033 1.819 0.925 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.721 3.661 -1.665 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.344 0.311 -0.024 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.513 0.124 -1.206 1.00 0.00 H new ATOM 328 N TRP A 25 4.568 5.118 3.790 1.00 0.00 N ATOM 329 CA TRP A 25 5.731 5.662 4.482 1.00 0.00 C ATOM 330 C TRP A 25 6.918 4.710 4.384 1.00 0.00 C ATOM 331 O TRP A 25 6.824 3.544 4.767 1.00 0.00 O ATOM 332 CB TRP A 25 5.397 5.931 5.951 1.00 0.00 C ATOM 333 CG TRP A 25 6.578 5.790 6.863 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.784 6.420 6.746 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.664 4.967 8.031 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.615 6.036 7.770 1.00 0.00 N ATOM 337 CE2 TRP A 25 7.952 5.147 8.573 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.779 4.096 8.673 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.373 4.488 9.725 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.200 3.443 9.816 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.486 3.642 10.333 1.00 0.00 C ATOM 0 H TRP A 25 4.243 4.222 4.152 1.00 0.00 H new ATOM 0 HA TRP A 25 6.002 6.601 4.000 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.992 6.938 6.046 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.615 5.242 6.271 1.00 0.00 H new ATOM 0 HD1 TRP A 25 8.046 7.117 5.964 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.572 6.361 7.910 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.785 3.936 8.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.365 4.639 10.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.525 2.767 10.320 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.784 3.118 11.229 1.00 0.00 H new ATOM 352 N HIS A 26 8.034 5.214 3.867 1.00 0.00 N ATOM 353 CA HIS A 26 9.241 4.407 3.719 1.00 0.00 C ATOM 354 C HIS A 26 10.140 4.545 4.944 1.00 0.00 C ATOM 355 O HIS A 26 10.489 5.654 5.349 1.00 0.00 O ATOM 356 CB HIS A 26 10.005 4.821 2.461 1.00 0.00 C ATOM 357 CG HIS A 26 10.774 3.700 1.833 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.639 3.881 0.774 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.809 2.378 2.122 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.169 2.719 0.437 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.682 1.791 1.239 1.00 0.00 N ATOM 0 H HIS A 26 8.128 6.177 3.544 1.00 0.00 H new ATOM 0 HA HIS A 26 8.942 3.363 3.626 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.300 5.220 1.732 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.694 5.627 2.713 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.254 1.878 2.902 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.880 2.556 -0.359 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.916 0.799 1.208 1.00 0.00 H new ATOM 369 N VAL A 27 10.512 3.412 5.530 1.00 0.00 N ATOM 370 CA VAL A 27 11.371 3.406 6.708 1.00 0.00 C ATOM 371 C VAL A 27 12.774 3.894 6.367 1.00 0.00 C ATOM 372 O VAL A 27 13.301 4.825 6.977 1.00 0.00 O ATOM 373 CB VAL A 27 11.464 1.999 7.328 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.803 1.810 8.024 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.313 1.766 8.295 1.00 0.00 C ATOM 0 H VAL A 27 10.232 2.486 5.208 1.00 0.00 H new ATOM 0 HA VAL A 27 10.920 4.084 7.432 1.00 0.00 H new ATOM 0 HB VAL A 27 11.391 1.262 6.528 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.851 0.810 8.456 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.609 1.932 7.301 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.910 2.552 8.815 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.394 0.767 8.724 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.352 2.508 9.093 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.366 1.856 7.762 1.00 0.00 H new ATOM 385 N PRO A 28 13.398 3.250 5.369 1.00 0.00 N ATOM 386 CA PRO A 28 14.749 3.603 4.922 1.00 0.00 C ATOM 387 C PRO A 28 14.793 4.951 4.212 1.00 0.00 C ATOM 388 O PRO A 28 15.607 5.812 4.545 1.00 0.00 O ATOM 389 CB PRO A 28 15.106 2.475 3.951 1.00 0.00 C ATOM 390 CG PRO A 28 13.794 1.973 3.455 1.00 0.00 C ATOM 391 CD PRO A 28 12.831 2.132 4.597 1.00 0.00 C ATOM 0 HA PRO A 28 15.442 3.701 5.758 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.726 2.839 3.132 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.669 1.686 4.450 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.464 2.539 2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.866 0.930 3.148 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.824 2.357 4.245 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.764 1.224 5.196 1.00 0.00 H new ATOM 399 N SER A 29 13.911 5.129 3.234 1.00 0.00 N ATOM 400 CA SER A 29 13.851 6.372 2.475 1.00 0.00 C ATOM 401 C SER A 29 13.150 7.465 3.276 1.00 0.00 C ATOM 402 O SER A 29 13.013 8.597 2.816 1.00 0.00 O ATOM 403 CB SER A 29 13.123 6.150 1.147 1.00 0.00 C ATOM 404 OG SER A 29 13.349 7.227 0.255 1.00 0.00 O ATOM 0 H SER A 29 13.228 4.428 2.949 1.00 0.00 H new ATOM 0 HA SER A 29 14.872 6.694 2.271 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.464 5.220 0.693 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.054 6.042 1.329 1.00 0.00 H new ATOM 0 HG SER A 29 13.451 8.058 0.765 1.00 0.00 H new ATOM 410 N GLY A 30 12.705 7.115 4.479 1.00 0.00 N ATOM 411 CA GLY A 30 12.022 8.075 5.326 1.00 0.00 C ATOM 412 C GLY A 30 11.174 9.048 4.532 1.00 0.00 C ATOM 413 O GLY A 30 11.009 10.202 4.926 1.00 0.00 O ATOM 0 H GLY A 30 12.805 6.183 4.882 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.390 7.543 6.037 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.758 8.630 5.908 1.00 0.00 H new ATOM 417 N SER A 31 10.637 8.583 3.409 1.00 0.00 N ATOM 418 CA SER A 31 9.806 9.423 2.554 1.00 0.00 C ATOM 419 C SER A 31 8.349 8.971 2.600 1.00 0.00 C ATOM 420 O SER A 31 8.054 7.778 2.525 1.00 0.00 O ATOM 421 CB SER A 31 10.317 9.384 1.113 1.00 0.00 C ATOM 422 OG SER A 31 11.620 9.935 1.019 1.00 0.00 O ATOM 0 H SER A 31 10.762 7.629 3.070 1.00 0.00 H new ATOM 0 HA SER A 31 9.864 10.446 2.925 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.327 8.354 0.755 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.637 9.939 0.467 1.00 0.00 H new ATOM 0 HG SER A 31 12.181 9.571 1.735 1.00 0.00 H new ATOM 428 N THR A 32 7.441 9.934 2.726 1.00 0.00 N ATOM 429 CA THR A 32 6.015 9.638 2.782 1.00 0.00 C ATOM 430 C THR A 32 5.269 10.302 1.631 1.00 0.00 C ATOM 431 O THR A 32 5.163 11.527 1.574 1.00 0.00 O ATOM 432 CB THR A 32 5.399 10.103 4.115 1.00 0.00 C ATOM 433 OG1 THR A 32 5.541 11.520 4.253 1.00 0.00 O ATOM 434 CG2 THR A 32 6.064 9.404 5.292 1.00 0.00 C ATOM 0 H THR A 32 7.668 10.926 2.791 1.00 0.00 H new ATOM 0 HA THR A 32 5.913 8.556 2.700 1.00 0.00 H new ATOM 0 HB THR A 32 4.340 9.844 4.110 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.503 11.940 3.368 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.612 9.749 6.222 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.928 8.327 5.200 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.129 9.636 5.298 1.00 0.00 H new ATOM 442 N GLN A 33 4.753 9.486 0.718 1.00 0.00 N ATOM 443 CA GLN A 33 4.016 9.997 -0.431 1.00 0.00 C ATOM 444 C GLN A 33 2.558 9.550 -0.386 1.00 0.00 C ATOM 445 O GLN A 33 2.198 8.652 0.375 1.00 0.00 O ATOM 446 CB GLN A 33 4.665 9.521 -1.733 1.00 0.00 C ATOM 447 CG GLN A 33 6.123 9.932 -1.870 1.00 0.00 C ATOM 448 CD GLN A 33 6.623 9.838 -3.299 1.00 0.00 C ATOM 449 OE1 GLN A 33 7.360 10.705 -3.769 1.00 0.00 O ATOM 450 NE2 GLN A 33 6.225 8.781 -3.997 1.00 0.00 N ATOM 0 H GLN A 33 4.832 8.470 0.752 1.00 0.00 H new ATOM 0 HA GLN A 33 4.046 11.086 -0.394 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.595 8.435 -1.788 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.102 9.920 -2.577 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.243 10.955 -1.513 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.737 9.297 -1.231 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.614 8.087 -3.567 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.531 8.663 -4.963 1.00 0.00 H new ATOM 459 N TRP A 34 1.724 10.184 -1.202 1.00 0.00 N ATOM 460 CA TRP A 34 0.306 9.853 -1.254 1.00 0.00 C ATOM 461 C TRP A 34 0.049 8.709 -2.229 1.00 0.00 C ATOM 462 O TRP A 34 -0.815 7.863 -1.994 1.00 0.00 O ATOM 463 CB TRP A 34 -0.512 11.080 -1.661 1.00 0.00 C ATOM 464 CG TRP A 34 -0.398 12.218 -0.692 1.00 0.00 C ATOM 465 CD1 TRP A 34 0.213 13.419 -0.908 1.00 0.00 C ATOM 466 CD2 TRP A 34 -0.907 12.258 0.645 1.00 0.00 C ATOM 467 NE1 TRP A 34 0.115 14.205 0.215 1.00 0.00 N ATOM 468 CE2 TRP A 34 -0.569 13.516 1.181 1.00 0.00 C ATOM 469 CE3 TRP A 34 -1.617 11.356 1.441 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -0.916 13.891 2.477 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -1.961 11.729 2.726 1.00 0.00 C ATOM 472 CH2 TRP A 34 -1.612 12.988 3.234 1.00 0.00 C ATOM 0 H TRP A 34 2.006 10.931 -1.837 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.003 9.534 -0.259 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.185 11.416 -2.645 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.560 10.795 -1.754 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.702 13.709 -1.826 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.491 15.148 0.313 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.892 10.384 1.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.645 14.860 2.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.509 11.038 3.350 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.898 13.250 4.242 1.00 0.00 H new ATOM 483 N GLN A 35 0.803 8.689 -3.323 1.00 0.00 N ATOM 484 CA GLN A 35 0.655 7.648 -4.333 1.00 0.00 C ATOM 485 C GLN A 35 1.460 6.407 -3.959 1.00 0.00 C ATOM 486 O GLN A 35 2.057 6.344 -2.884 1.00 0.00 O ATOM 487 CB GLN A 35 1.102 8.168 -5.701 1.00 0.00 C ATOM 488 CG GLN A 35 0.319 9.379 -6.178 1.00 0.00 C ATOM 489 CD GLN A 35 0.578 9.705 -7.635 1.00 0.00 C ATOM 490 OE1 GLN A 35 1.624 10.253 -7.984 1.00 0.00 O ATOM 491 NE2 GLN A 35 -0.375 9.370 -8.496 1.00 0.00 N ATOM 0 H GLN A 35 1.522 9.381 -3.533 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.399 7.373 -4.383 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.160 8.426 -5.654 1.00 0.00 H new ATOM 0 HB3 GLN A 35 1.001 7.368 -6.435 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.746 9.198 -6.034 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.581 10.241 -5.565 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.226 8.917 -8.164 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.256 9.565 -9.490 1.00 0.00 H new ATOM 500 N ARG A 36 1.472 5.424 -4.854 1.00 0.00 N ATOM 501 CA ARG A 36 2.202 4.185 -4.616 1.00 0.00 C ATOM 502 C ARG A 36 3.688 4.363 -4.915 1.00 0.00 C ATOM 503 O ARG A 36 4.088 4.650 -6.043 1.00 0.00 O ATOM 504 CB ARG A 36 1.630 3.058 -5.476 1.00 0.00 C ATOM 505 CG ARG A 36 2.021 1.668 -4.999 1.00 0.00 C ATOM 506 CD ARG A 36 1.316 1.305 -3.702 1.00 0.00 C ATOM 507 NE ARG A 36 0.000 0.719 -3.940 1.00 0.00 N ATOM 508 CZ ARG A 36 -1.117 1.432 -4.030 1.00 0.00 C ATOM 509 NH1 ARG A 36 -1.078 2.751 -3.902 1.00 0.00 N ATOM 510 NH2 ARG A 36 -2.277 0.825 -4.248 1.00 0.00 N ATOM 0 H ARG A 36 0.985 5.462 -5.749 1.00 0.00 H new ATOM 0 HA ARG A 36 2.089 3.923 -3.564 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.543 3.137 -5.487 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.969 3.189 -6.504 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.772 0.935 -5.767 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.100 1.623 -4.853 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.930 0.601 -3.140 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.209 2.197 -3.085 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.065 -0.294 -4.043 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.188 3.221 -3.734 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.938 3.296 -3.972 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.311 -0.190 -4.347 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.134 1.373 -4.317 1.00 0.00 H new ATOM 524 N PRO A 37 4.525 4.190 -3.882 1.00 0.00 N ATOM 525 CA PRO A 37 5.979 4.328 -4.010 1.00 0.00 C ATOM 526 C PRO A 37 6.598 3.198 -4.827 1.00 0.00 C ATOM 527 O PRO A 37 6.055 2.096 -4.894 1.00 0.00 O ATOM 528 CB PRO A 37 6.469 4.270 -2.560 1.00 0.00 C ATOM 529 CG PRO A 37 5.417 3.505 -1.835 1.00 0.00 C ATOM 530 CD PRO A 37 4.117 3.847 -2.509 1.00 0.00 C ATOM 0 HA PRO A 37 6.258 5.243 -4.533 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.438 3.776 -2.489 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.590 5.270 -2.143 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.611 2.433 -1.883 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.393 3.778 -0.780 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.423 3.006 -2.494 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.617 4.682 -2.018 1.00 0.00 H new ATOM 538 N THR A 38 7.740 3.480 -5.447 1.00 0.00 N ATOM 539 CA THR A 38 8.433 2.489 -6.260 1.00 0.00 C ATOM 540 C THR A 38 9.894 2.362 -5.845 1.00 0.00 C ATOM 541 O THR A 38 10.491 3.313 -5.342 1.00 0.00 O ATOM 542 CB THR A 38 8.365 2.845 -7.758 1.00 0.00 C ATOM 543 OG1 THR A 38 8.990 4.112 -7.989 1.00 0.00 O ATOM 544 CG2 THR A 38 6.923 2.890 -8.239 1.00 0.00 C ATOM 0 H THR A 38 8.204 4.387 -5.401 1.00 0.00 H new ATOM 0 HA THR A 38 7.928 1.537 -6.097 1.00 0.00 H new ATOM 0 HB THR A 38 8.893 2.072 -8.317 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.944 4.330 -8.943 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.901 3.143 -9.299 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.459 1.915 -8.089 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.374 3.644 -7.674 1.00 0.00 H new ATOM 552 N TRP A 39 10.464 1.182 -6.061 1.00 0.00 N ATOM 553 CA TRP A 39 11.857 0.930 -5.709 1.00 0.00 C ATOM 554 C TRP A 39 12.720 2.156 -5.994 1.00 0.00 C ATOM 555 O TRP A 39 13.147 2.377 -7.126 1.00 0.00 O ATOM 556 CB TRP A 39 12.391 -0.275 -6.484 1.00 0.00 C ATOM 557 CG TRP A 39 11.981 -1.590 -5.892 1.00 0.00 C ATOM 558 CD1 TRP A 39 10.780 -2.221 -6.049 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.773 -2.433 -5.048 1.00 0.00 C ATOM 560 NE1 TRP A 39 10.777 -3.406 -5.352 1.00 0.00 N ATOM 561 CE2 TRP A 39 11.988 -3.560 -4.731 1.00 0.00 C ATOM 562 CE3 TRP A 39 14.067 -2.347 -4.530 1.00 0.00 C ATOM 563 CZ2 TRP A 39 12.458 -4.589 -3.919 1.00 0.00 C ATOM 564 CZ3 TRP A 39 14.533 -3.370 -3.725 1.00 0.00 C ATOM 565 CH2 TRP A 39 13.729 -4.479 -3.426 1.00 0.00 C ATOM 0 H TRP A 39 9.983 0.385 -6.478 1.00 0.00 H new ATOM 0 HA TRP A 39 11.903 0.715 -4.641 1.00 0.00 H new ATOM 0 HB2 TRP A 39 12.037 -0.222 -7.514 1.00 0.00 H new ATOM 0 HB3 TRP A 39 13.479 -0.223 -6.518 1.00 0.00 H new ATOM 0 HD1 TRP A 39 9.954 -1.845 -6.634 1.00 0.00 H new ATOM 0 HE1 TRP A 39 9.999 -4.064 -5.305 1.00 0.00 H new ATOM 0 HE3 TRP A 39 14.693 -1.496 -4.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 11.840 -5.444 -3.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 15.533 -3.314 -3.320 1.00 0.00 H new ATOM 0 HH2 TRP A 39 14.121 -5.262 -2.794 1.00 0.00 H new