USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 241 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 1 LYS N :NH3+ -151:sc= -0.165 (180deg=-0.972) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 30:sc= -0.736 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.569 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.39 K(o=-1.4,f=-4.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -57:sc= 0.595 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0255 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 11.339 -11.006 -4.458 1.00 0.00 N ATOM 2 CA LYS A 1 11.637 -9.829 -3.593 1.00 0.00 C ATOM 3 C LYS A 1 10.351 -9.336 -2.908 1.00 0.00 C ATOM 4 O LYS A 1 9.281 -9.443 -3.471 1.00 0.00 O ATOM 5 CB LYS A 1 12.180 -8.763 -4.545 1.00 0.00 C ATOM 6 CG LYS A 1 13.698 -8.908 -4.661 1.00 0.00 C ATOM 7 CD LYS A 1 14.030 -9.956 -5.723 1.00 0.00 C ATOM 8 CE LYS A 1 15.366 -9.612 -6.383 1.00 0.00 C ATOM 9 NZ LYS A 1 15.913 -10.918 -6.845 1.00 0.00 N ATOM 0 H1 LYS A 1 12.180 -11.615 -4.517 1.00 0.00 H new ATOM 0 H2 LYS A 1 10.549 -11.545 -4.050 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.080 -10.680 -5.411 1.00 0.00 H new ATOM 0 HA LYS A 1 12.348 -10.067 -2.802 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.718 -8.868 -5.527 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.926 -7.769 -4.178 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.146 -7.951 -4.927 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.120 -9.202 -3.700 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.081 -10.945 -5.268 1.00 0.00 H new ATOM 0 HD3 LYS A 1 13.240 -9.991 -6.474 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.229 -8.924 -7.217 1.00 0.00 H new ATOM 0 HE3 LYS A 1 16.042 -9.128 -5.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 16.831 -10.765 -7.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.039 -11.550 -6.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 15.252 -11.352 -7.520 1.00 0.00 H new ATOM 25 N PRO A 2 10.491 -8.809 -1.709 1.00 0.00 N ATOM 26 CA PRO A 2 9.304 -8.308 -0.972 1.00 0.00 C ATOM 27 C PRO A 2 8.803 -6.999 -1.588 1.00 0.00 C ATOM 28 O PRO A 2 9.565 -6.234 -2.150 1.00 0.00 O ATOM 29 CB PRO A 2 9.828 -8.074 0.442 1.00 0.00 C ATOM 30 CG PRO A 2 11.299 -7.855 0.281 1.00 0.00 C ATOM 31 CD PRO A 2 11.732 -8.631 -0.935 1.00 0.00 C ATOM 0 HA PRO A 2 8.462 -9.000 -1.001 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.349 -7.210 0.902 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.625 -8.931 1.085 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.519 -6.794 0.160 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.838 -8.193 1.166 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.484 -8.088 -1.507 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.171 -9.590 -0.660 1.00 0.00 H new ATOM 39 N TYR A 3 7.525 -6.743 -1.488 1.00 0.00 N ATOM 40 CA TYR A 3 6.954 -5.492 -2.064 1.00 0.00 C ATOM 41 C TYR A 3 7.416 -4.276 -1.252 1.00 0.00 C ATOM 42 O TYR A 3 8.174 -4.418 -0.311 1.00 0.00 O ATOM 43 CB TYR A 3 5.443 -5.686 -1.961 1.00 0.00 C ATOM 44 CG TYR A 3 4.716 -4.966 -3.071 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.191 -4.984 -4.393 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.540 -4.292 -2.765 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.478 -4.321 -5.399 1.00 0.00 C ATOM 48 CE2 TYR A 3 2.832 -3.632 -3.764 1.00 0.00 C ATOM 49 CZ TYR A 3 3.297 -3.645 -5.083 1.00 0.00 C ATOM 50 OH TYR A 3 2.590 -2.990 -6.070 1.00 0.00 O ATOM 0 H TYR A 3 6.848 -7.352 -1.028 1.00 0.00 H new ATOM 0 HA TYR A 3 7.273 -5.311 -3.091 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.208 -6.750 -2.001 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.093 -5.318 -0.997 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.104 -5.508 -4.633 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.175 -4.281 -1.749 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.840 -4.332 -6.416 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.920 -3.108 -3.520 1.00 0.00 H new ATOM 0 HH TYR A 3 2.725 -3.446 -6.927 1.00 0.00 H new ATOM 60 N THR A 4 6.982 -3.083 -1.606 1.00 0.00 N ATOM 61 CA THR A 4 7.432 -1.877 -0.831 1.00 0.00 C ATOM 62 C THR A 4 6.626 -0.617 -1.185 1.00 0.00 C ATOM 63 O THR A 4 6.152 0.071 -0.306 1.00 0.00 O ATOM 64 CB THR A 4 8.923 -1.666 -1.190 1.00 0.00 C ATOM 65 OG1 THR A 4 9.325 -2.559 -2.226 1.00 0.00 O ATOM 66 CG2 THR A 4 9.795 -1.904 0.046 1.00 0.00 C ATOM 0 H THR A 4 6.348 -2.895 -2.383 1.00 0.00 H new ATOM 0 HA THR A 4 7.280 -2.044 0.235 1.00 0.00 H new ATOM 0 HB THR A 4 9.048 -0.641 -1.539 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.270 -2.409 -2.439 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.843 -1.754 -0.214 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.512 -1.203 0.831 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.652 -2.924 0.401 1.00 0.00 H new ATOM 74 N ALA A 5 6.500 -0.293 -2.455 1.00 0.00 N ATOM 75 CA ALA A 5 5.763 0.957 -2.877 1.00 0.00 C ATOM 76 C ALA A 5 6.466 2.199 -2.307 1.00 0.00 C ATOM 77 O ALA A 5 6.819 2.239 -1.147 1.00 0.00 O ATOM 78 CB ALA A 5 4.328 0.859 -2.314 1.00 0.00 C ATOM 0 H ALA A 5 6.878 -0.843 -3.226 1.00 0.00 H new ATOM 0 HA ALA A 5 5.746 1.045 -3.963 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.764 1.747 -2.599 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.838 -0.027 -2.718 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.368 0.788 -1.227 1.00 0.00 H new ATOM 84 N ARG A 6 6.669 3.214 -3.116 1.00 0.00 N ATOM 85 CA ARG A 6 7.334 4.453 -2.616 1.00 0.00 C ATOM 86 C ARG A 6 6.375 5.179 -1.663 1.00 0.00 C ATOM 87 O ARG A 6 5.852 6.232 -1.970 1.00 0.00 O ATOM 88 CB ARG A 6 7.628 5.293 -3.868 1.00 0.00 C ATOM 89 CG ARG A 6 6.321 5.645 -4.592 1.00 0.00 C ATOM 90 CD ARG A 6 6.535 5.581 -6.105 1.00 0.00 C ATOM 91 NE ARG A 6 6.130 4.194 -6.487 1.00 0.00 N ATOM 92 CZ ARG A 6 4.862 3.833 -6.523 1.00 0.00 C ATOM 93 NH1 ARG A 6 3.898 4.671 -6.219 1.00 0.00 N ATOM 94 NH2 ARG A 6 4.558 2.611 -6.866 1.00 0.00 N ATOM 0 H ARG A 6 6.401 3.234 -4.100 1.00 0.00 H new ATOM 0 HA ARG A 6 8.252 4.255 -2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.153 6.206 -3.587 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.286 4.740 -4.539 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.533 4.952 -4.297 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.992 6.643 -4.304 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.931 6.327 -6.622 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.575 5.776 -6.366 1.00 0.00 H new ATOM 0 HE ARG A 6 6.850 3.512 -6.725 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.121 5.628 -5.947 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.926 4.365 -6.255 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.297 1.949 -7.102 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.581 2.318 -6.898 1.00 0.00 H new ATOM 108 N ILE A 7 6.111 4.588 -0.529 1.00 0.00 N ATOM 109 CA ILE A 7 5.148 5.183 0.441 1.00 0.00 C ATOM 110 C ILE A 7 5.826 5.540 1.767 1.00 0.00 C ATOM 111 O ILE A 7 5.929 6.698 2.128 1.00 0.00 O ATOM 112 CB ILE A 7 4.102 4.077 0.667 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.510 3.652 -0.690 1.00 0.00 C ATOM 114 CG2 ILE A 7 3.006 4.598 1.607 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.408 2.604 -0.510 1.00 0.00 C ATOM 0 H ILE A 7 6.528 3.706 -0.230 1.00 0.00 H new ATOM 0 HA ILE A 7 4.719 6.110 0.061 1.00 0.00 H new ATOM 0 HB ILE A 7 4.568 3.207 1.129 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.105 4.525 -1.202 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.300 3.248 -1.324 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.264 3.816 1.769 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.450 4.880 2.562 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.525 5.468 1.159 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.010 2.324 -1.485 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.821 1.722 -0.020 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.608 3.019 0.103 1.00 0.00 H new ATOM 127 N LYS A 8 6.250 4.550 2.510 1.00 0.00 N ATOM 128 CA LYS A 8 6.879 4.818 3.835 1.00 0.00 C ATOM 129 C LYS A 8 8.060 3.877 4.098 1.00 0.00 C ATOM 130 O LYS A 8 8.565 3.815 5.204 1.00 0.00 O ATOM 131 CB LYS A 8 5.749 4.529 4.827 1.00 0.00 C ATOM 132 CG LYS A 8 6.199 4.874 6.252 1.00 0.00 C ATOM 133 CD LYS A 8 6.522 3.589 7.020 1.00 0.00 C ATOM 134 CE LYS A 8 5.266 3.096 7.745 1.00 0.00 C ATOM 135 NZ LYS A 8 5.263 3.823 9.046 1.00 0.00 N ATOM 0 H LYS A 8 6.187 3.565 2.254 1.00 0.00 H new ATOM 0 HA LYS A 8 7.280 5.829 3.906 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.866 5.112 4.565 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.465 3.478 4.771 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.077 5.519 6.220 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.414 5.429 6.767 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.882 2.823 6.333 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.321 3.773 7.739 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.367 3.313 7.169 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.295 2.017 7.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.431 3.538 9.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.128 3.591 9.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.228 4.848 8.871 1.00 0.00 H new ATOM 149 N GLY A 9 8.485 3.120 3.115 1.00 0.00 N ATOM 150 CA GLY A 9 9.605 2.162 3.345 1.00 0.00 C ATOM 151 C GLY A 9 9.118 1.104 4.335 1.00 0.00 C ATOM 152 O GLY A 9 9.876 0.574 5.124 1.00 0.00 O ATOM 0 H GLY A 9 8.105 3.126 2.168 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.909 1.697 2.407 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.478 2.682 3.740 1.00 0.00 H new ATOM 156 N ARG A 10 7.839 0.814 4.302 1.00 0.00 N ATOM 157 CA ARG A 10 7.262 -0.183 5.238 1.00 0.00 C ATOM 158 C ARG A 10 7.410 -1.605 4.678 1.00 0.00 C ATOM 159 O ARG A 10 7.270 -2.572 5.402 1.00 0.00 O ATOM 160 CB ARG A 10 5.773 0.217 5.361 1.00 0.00 C ATOM 161 CG ARG A 10 4.945 -0.950 5.926 1.00 0.00 C ATOM 162 CD ARG A 10 3.645 -0.419 6.547 1.00 0.00 C ATOM 163 NE ARG A 10 3.748 -0.731 8.008 1.00 0.00 N ATOM 164 CZ ARG A 10 2.999 -0.111 8.899 1.00 0.00 C ATOM 165 NH1 ARG A 10 2.136 0.816 8.548 1.00 0.00 N ATOM 166 NH2 ARG A 10 3.118 -0.425 10.159 1.00 0.00 N ATOM 0 H ARG A 10 7.169 1.234 3.657 1.00 0.00 H new ATOM 0 HA ARG A 10 7.766 -0.187 6.204 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.677 1.087 6.011 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.386 0.505 4.384 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.715 -1.661 5.133 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.524 -1.487 6.677 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.539 0.653 6.380 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.773 -0.899 6.103 1.00 0.00 H new ATOM 0 HE ARG A 10 4.412 -1.439 8.321 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.033 1.072 7.566 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.569 1.280 9.258 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.784 -1.142 10.445 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.545 0.047 10.858 1.00 0.00 H new ATOM 180 N THR A 11 7.651 -1.742 3.397 1.00 0.00 N ATOM 181 CA THR A 11 7.755 -3.103 2.786 1.00 0.00 C ATOM 182 C THR A 11 6.382 -3.784 2.894 1.00 0.00 C ATOM 183 O THR A 11 5.640 -3.537 3.827 1.00 0.00 O ATOM 184 CB THR A 11 8.879 -3.856 3.559 1.00 0.00 C ATOM 185 OG1 THR A 11 9.920 -4.190 2.653 1.00 0.00 O ATOM 186 CG2 THR A 11 8.350 -5.143 4.208 1.00 0.00 C ATOM 0 H THR A 11 7.781 -0.967 2.747 1.00 0.00 H new ATOM 0 HA THR A 11 8.017 -3.085 1.728 1.00 0.00 H new ATOM 0 HB THR A 11 9.248 -3.201 4.348 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.632 -4.663 3.133 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.161 -5.643 4.739 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.554 -4.896 4.911 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.959 -5.806 3.436 1.00 0.00 H new ATOM 194 N PHE A 12 6.040 -4.626 1.955 1.00 0.00 N ATOM 195 CA PHE A 12 4.711 -5.293 2.024 1.00 0.00 C ATOM 196 C PHE A 12 4.770 -6.720 1.490 1.00 0.00 C ATOM 197 O PHE A 12 5.324 -6.987 0.441 1.00 0.00 O ATOM 198 CB PHE A 12 3.799 -4.406 1.177 1.00 0.00 C ATOM 199 CG PHE A 12 3.323 -3.276 2.052 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.065 -2.092 2.146 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.137 -3.418 2.767 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.615 -1.050 2.968 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.684 -2.383 3.587 1.00 0.00 C ATOM 204 CZ PHE A 12 2.424 -1.200 3.688 1.00 0.00 C ATOM 0 H PHE A 12 6.617 -4.878 1.153 1.00 0.00 H new ATOM 0 HA PHE A 12 4.350 -5.393 3.048 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.337 -4.020 0.311 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.953 -4.979 0.797 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.982 -1.982 1.586 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.566 -4.331 2.687 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.184 -0.136 3.046 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.764 -2.495 4.142 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.075 -0.400 4.324 1.00 0.00 H new ATOM 214 N SER A 13 4.192 -7.640 2.219 1.00 0.00 N ATOM 215 CA SER A 13 4.194 -9.064 1.778 1.00 0.00 C ATOM 216 C SER A 13 3.376 -9.206 0.496 1.00 0.00 C ATOM 217 O SER A 13 3.666 -10.038 -0.343 1.00 0.00 O ATOM 218 CB SER A 13 3.544 -9.845 2.921 1.00 0.00 C ATOM 219 OG SER A 13 3.640 -11.238 2.651 1.00 0.00 O ATOM 0 H SER A 13 3.717 -7.464 3.104 1.00 0.00 H new ATOM 0 HA SER A 13 5.198 -9.431 1.565 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.038 -9.611 3.864 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.499 -9.554 3.027 1.00 0.00 H new ATOM 0 HG SER A 13 3.226 -11.742 3.382 1.00 0.00 H new ATOM 225 N ASN A 14 2.354 -8.395 0.335 1.00 0.00 N ATOM 226 CA ASN A 14 1.526 -8.488 -0.899 1.00 0.00 C ATOM 227 C ASN A 14 0.966 -7.125 -1.296 1.00 0.00 C ATOM 228 O ASN A 14 0.679 -6.291 -0.459 1.00 0.00 O ATOM 229 CB ASN A 14 0.397 -9.456 -0.557 1.00 0.00 C ATOM 230 CG ASN A 14 0.890 -10.895 -0.714 1.00 0.00 C ATOM 231 OD1 ASN A 14 1.768 -11.165 -1.509 1.00 0.00 O ATOM 232 ND2 ASN A 14 0.358 -11.837 0.015 1.00 0.00 N ATOM 0 H ASN A 14 2.064 -7.680 1.003 1.00 0.00 H new ATOM 0 HA ASN A 14 2.116 -8.832 -1.748 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.056 -9.287 0.465 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.457 -9.280 -1.211 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.679 -12.800 -0.083 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.379 -11.610 0.683 1.00 0.00 H new ATOM 239 N GLU A 15 0.803 -6.903 -2.579 1.00 0.00 N ATOM 240 CA GLU A 15 0.254 -5.598 -3.050 1.00 0.00 C ATOM 241 C GLU A 15 -1.154 -5.403 -2.503 1.00 0.00 C ATOM 242 O GLU A 15 -1.583 -4.295 -2.251 1.00 0.00 O ATOM 243 CB GLU A 15 0.232 -5.674 -4.577 1.00 0.00 C ATOM 244 CG GLU A 15 -0.143 -4.301 -5.143 1.00 0.00 C ATOM 245 CD GLU A 15 -0.511 -4.438 -6.622 1.00 0.00 C ATOM 246 OE1 GLU A 15 -1.398 -5.222 -6.920 1.00 0.00 O ATOM 247 OE2 GLU A 15 0.099 -3.759 -7.429 1.00 0.00 O ATOM 0 H GLU A 15 1.027 -7.570 -3.317 1.00 0.00 H new ATOM 0 HA GLU A 15 0.857 -4.757 -2.708 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.208 -5.981 -4.952 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.486 -6.425 -4.906 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.982 -3.884 -4.586 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.691 -3.609 -5.028 1.00 0.00 H new ATOM 254 N LYS A 16 -1.866 -6.481 -2.296 1.00 0.00 N ATOM 255 CA LYS A 16 -3.253 -6.386 -1.740 1.00 0.00 C ATOM 256 C LYS A 16 -3.215 -5.569 -0.448 1.00 0.00 C ATOM 257 O LYS A 16 -4.110 -4.804 -0.148 1.00 0.00 O ATOM 258 CB LYS A 16 -3.680 -7.827 -1.458 1.00 0.00 C ATOM 259 CG LYS A 16 -5.200 -7.888 -1.290 1.00 0.00 C ATOM 260 CD LYS A 16 -5.848 -8.252 -2.627 1.00 0.00 C ATOM 261 CE LYS A 16 -7.358 -8.018 -2.543 1.00 0.00 C ATOM 262 NZ LYS A 16 -7.889 -8.438 -3.871 1.00 0.00 N ATOM 0 H LYS A 16 -1.545 -7.430 -2.489 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.949 -5.897 -2.422 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.368 -8.476 -2.276 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.189 -8.193 -0.556 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.463 -8.627 -0.533 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.577 -6.926 -0.941 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.420 -7.648 -3.427 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.644 -9.295 -2.870 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.803 -8.602 -1.737 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.584 -6.971 -2.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.920 -8.306 -3.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.453 -7.861 -4.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.665 -9.441 -4.033 1.00 0.00 H new ATOM 276 N GLU A 17 -2.144 -5.706 0.283 1.00 0.00 N ATOM 277 CA GLU A 17 -1.972 -4.920 1.532 1.00 0.00 C ATOM 278 C GLU A 17 -1.528 -3.517 1.141 1.00 0.00 C ATOM 279 O GLU A 17 -1.926 -2.533 1.735 1.00 0.00 O ATOM 280 CB GLU A 17 -0.857 -5.632 2.296 1.00 0.00 C ATOM 281 CG GLU A 17 -1.463 -6.528 3.384 1.00 0.00 C ATOM 282 CD GLU A 17 -0.762 -7.889 3.381 1.00 0.00 C ATOM 283 OE1 GLU A 17 0.458 -7.905 3.402 1.00 0.00 O ATOM 284 OE2 GLU A 17 -1.457 -8.891 3.355 1.00 0.00 O ATOM 0 H GLU A 17 -1.373 -6.337 0.064 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.880 -4.846 2.131 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.259 -6.231 1.610 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.187 -4.900 2.746 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.355 -6.055 4.360 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.531 -6.658 3.209 1.00 0.00 H new ATOM 291 N LEU A 18 -0.716 -3.431 0.116 1.00 0.00 N ATOM 292 CA LEU A 18 -0.244 -2.103 -0.362 1.00 0.00 C ATOM 293 C LEU A 18 -1.448 -1.287 -0.826 1.00 0.00 C ATOM 294 O LEU A 18 -1.460 -0.084 -0.722 1.00 0.00 O ATOM 295 CB LEU A 18 0.695 -2.400 -1.538 1.00 0.00 C ATOM 296 CG LEU A 18 1.813 -1.347 -1.632 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.219 0.054 -1.690 1.00 0.00 C ATOM 298 CD2 LEU A 18 2.726 -1.458 -0.418 1.00 0.00 C ATOM 0 H LEU A 18 -0.361 -4.230 -0.410 1.00 0.00 H new ATOM 0 HA LEU A 18 0.267 -1.532 0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.133 -3.391 -1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.126 -2.415 -2.467 1.00 0.00 H new ATOM 0 HG LEU A 18 2.386 -1.527 -2.541 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.023 0.787 -1.756 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.576 0.140 -2.566 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.633 0.238 -0.790 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.517 -0.711 -0.488 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.147 -1.289 0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.169 -2.453 -0.386 1.00 0.00 H new ATOM 310 N ARG A 19 -2.479 -1.945 -1.311 1.00 0.00 N ATOM 311 CA ARG A 19 -3.709 -1.208 -1.753 1.00 0.00 C ATOM 312 C ARG A 19 -4.244 -0.392 -0.576 1.00 0.00 C ATOM 313 O ARG A 19 -4.359 0.816 -0.633 1.00 0.00 O ATOM 314 CB ARG A 19 -4.720 -2.296 -2.132 1.00 0.00 C ATOM 315 CG ARG A 19 -4.295 -2.986 -3.432 1.00 0.00 C ATOM 316 CD ARG A 19 -4.262 -1.963 -4.565 1.00 0.00 C ATOM 317 NE ARG A 19 -4.799 -2.683 -5.760 1.00 0.00 N ATOM 318 CZ ARG A 19 -6.089 -2.910 -5.905 1.00 0.00 C ATOM 319 NH1 ARG A 19 -6.962 -2.517 -5.006 1.00 0.00 N ATOM 320 NH2 ARG A 19 -6.509 -3.540 -6.967 1.00 0.00 N ATOM 0 H ARG A 19 -2.521 -2.958 -1.419 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.516 -0.529 -2.584 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.793 -3.030 -1.330 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.710 -1.856 -2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.312 -3.441 -3.310 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.991 -3.790 -3.674 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.870 -1.090 -4.325 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.248 -1.606 -4.743 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.152 -3.006 -6.480 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.647 -2.023 -4.171 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.955 -2.706 -5.143 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.842 -3.851 -7.673 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.505 -3.722 -7.091 1.00 0.00 H new ATOM 334 N ASP A 20 -4.538 -1.066 0.502 1.00 0.00 N ATOM 335 CA ASP A 20 -5.036 -0.372 1.731 1.00 0.00 C ATOM 336 C ASP A 20 -4.007 0.661 2.183 1.00 0.00 C ATOM 337 O ASP A 20 -4.346 1.755 2.593 1.00 0.00 O ATOM 338 CB ASP A 20 -5.184 -1.478 2.778 1.00 0.00 C ATOM 339 CG ASP A 20 -6.620 -2.007 2.765 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.528 -1.196 2.843 1.00 0.00 O ATOM 341 OD2 ASP A 20 -6.786 -3.212 2.680 1.00 0.00 O ATOM 0 H ASP A 20 -4.455 -2.079 0.588 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.976 0.155 1.567 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.485 -2.288 2.568 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.937 -1.092 3.767 1.00 0.00 H new ATOM 346 N PHE A 21 -2.752 0.322 2.077 1.00 0.00 N ATOM 347 CA PHE A 21 -1.680 1.282 2.461 1.00 0.00 C ATOM 348 C PHE A 21 -1.669 2.444 1.460 1.00 0.00 C ATOM 349 O PHE A 21 -1.332 3.564 1.789 1.00 0.00 O ATOM 350 CB PHE A 21 -0.379 0.479 2.380 1.00 0.00 C ATOM 351 CG PHE A 21 0.701 1.191 3.154 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.494 1.532 4.496 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.917 1.492 2.536 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.504 2.180 5.219 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.930 2.135 3.259 1.00 0.00 C ATOM 356 CZ PHE A 21 2.723 2.479 4.600 1.00 0.00 C ATOM 0 H PHE A 21 -2.422 -0.582 1.740 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.822 1.706 3.455 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.531 -0.522 2.784 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.077 0.360 1.339 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.445 1.295 4.974 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.076 1.229 1.501 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.342 2.448 6.253 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.871 2.365 2.782 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.504 2.975 5.157 1.00 0.00 H new ATOM 366 N LEU A 22 -2.047 2.169 0.237 1.00 0.00 N ATOM 367 CA LEU A 22 -2.080 3.226 -0.817 1.00 0.00 C ATOM 368 C LEU A 22 -3.084 4.310 -0.431 1.00 0.00 C ATOM 369 O LEU A 22 -2.920 5.469 -0.766 1.00 0.00 O ATOM 370 CB LEU A 22 -2.534 2.502 -2.096 1.00 0.00 C ATOM 371 CG LEU A 22 -1.581 2.801 -3.257 1.00 0.00 C ATOM 372 CD1 LEU A 22 -0.154 2.345 -2.911 1.00 0.00 C ATOM 373 CD2 LEU A 22 -2.072 2.042 -4.492 1.00 0.00 C ATOM 0 H LEU A 22 -2.338 1.244 -0.079 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.114 3.713 -0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.571 1.427 -1.917 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.544 2.817 -2.358 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.565 3.874 -3.448 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.511 2.565 -3.746 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.192 2.874 -2.023 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.152 1.272 -2.718 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.406 2.242 -5.331 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.080 0.972 -4.282 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.081 2.370 -4.744 1.00 0.00 H new ATOM 385 N GLU A 23 -4.121 3.941 0.276 1.00 0.00 N ATOM 386 CA GLU A 23 -5.133 4.953 0.693 1.00 0.00 C ATOM 387 C GLU A 23 -4.478 5.939 1.653 1.00 0.00 C ATOM 388 O GLU A 23 -4.704 7.133 1.588 1.00 0.00 O ATOM 389 CB GLU A 23 -6.245 4.164 1.383 1.00 0.00 C ATOM 390 CG GLU A 23 -7.085 3.439 0.330 1.00 0.00 C ATOM 391 CD GLU A 23 -8.483 3.170 0.886 1.00 0.00 C ATOM 392 OE1 GLU A 23 -9.082 4.099 1.405 1.00 0.00 O ATOM 393 OE2 GLU A 23 -8.934 2.041 0.784 1.00 0.00 O ATOM 0 H GLU A 23 -4.309 2.986 0.581 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.531 5.526 -0.145 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.816 3.444 2.080 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.874 4.836 1.966 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.152 4.043 -0.575 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.606 2.500 0.052 1.00 0.00 H new ATOM 400 N THR A 24 -3.634 5.442 2.515 1.00 0.00 N ATOM 401 CA THR A 24 -2.909 6.341 3.460 1.00 0.00 C ATOM 402 C THR A 24 -1.518 6.603 2.889 1.00 0.00 C ATOM 403 O THR A 24 -0.514 6.475 3.562 1.00 0.00 O ATOM 404 CB THR A 24 -2.833 5.581 4.792 1.00 0.00 C ATOM 405 OG1 THR A 24 -2.110 6.360 5.735 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.128 4.234 4.598 1.00 0.00 C ATOM 0 H THR A 24 -3.414 4.450 2.607 1.00 0.00 H new ATOM 0 HA THR A 24 -3.402 7.302 3.605 1.00 0.00 H new ATOM 0 HB THR A 24 -3.845 5.400 5.156 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.222 6.567 5.376 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.082 3.707 5.551 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.683 3.633 3.878 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.117 4.403 4.227 1.00 0.00 H new ATOM 414 N PHE A 25 -1.467 6.941 1.627 1.00 0.00 N ATOM 415 CA PHE A 25 -0.162 7.187 0.952 1.00 0.00 C ATOM 416 C PHE A 25 -0.298 8.345 -0.044 1.00 0.00 C ATOM 417 O PHE A 25 0.525 9.239 -0.094 1.00 0.00 O ATOM 418 CB PHE A 25 0.133 5.842 0.255 1.00 0.00 C ATOM 419 CG PHE A 25 1.146 5.980 -0.870 1.00 0.00 C ATOM 420 CD1 PHE A 25 2.274 6.800 -0.731 1.00 0.00 C ATOM 421 CD2 PHE A 25 0.941 5.276 -2.055 1.00 0.00 C ATOM 422 CE1 PHE A 25 3.193 6.908 -1.786 1.00 0.00 C ATOM 423 CE2 PHE A 25 1.850 5.383 -3.110 1.00 0.00 C ATOM 424 CZ PHE A 25 2.979 6.200 -2.978 1.00 0.00 C ATOM 0 H PHE A 25 -2.285 7.058 1.030 1.00 0.00 H new ATOM 0 HA PHE A 25 0.643 7.480 1.626 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.506 5.129 0.990 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.795 5.432 -0.144 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.436 7.347 0.186 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.072 4.643 -2.158 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.065 7.536 -1.680 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.682 4.836 -4.026 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.684 6.285 -3.792 1.00 0.00 H new ATOM 434 N THR A 26 -1.329 8.316 -0.831 1.00 0.00 N ATOM 435 CA THR A 26 -1.547 9.395 -1.841 1.00 0.00 C ATOM 436 C THR A 26 -2.641 10.362 -1.376 1.00 0.00 C ATOM 437 O THR A 26 -3.269 11.028 -2.177 1.00 0.00 O ATOM 438 CB THR A 26 -1.983 8.662 -3.111 1.00 0.00 C ATOM 439 OG1 THR A 26 -3.081 7.812 -2.810 1.00 0.00 O ATOM 440 CG2 THR A 26 -0.820 7.826 -3.646 1.00 0.00 C ATOM 0 H THR A 26 -2.041 7.586 -0.823 1.00 0.00 H new ATOM 0 HA THR A 26 -0.650 9.995 -1.998 1.00 0.00 H new ATOM 0 HB THR A 26 -2.281 9.389 -3.867 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.363 7.342 -3.622 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.133 7.305 -4.551 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.022 8.479 -3.876 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.519 7.098 -2.893 1.00 0.00 H new ATOM 448 N GLY A 27 -2.871 10.446 -0.088 1.00 0.00 N ATOM 449 CA GLY A 27 -3.920 11.373 0.434 1.00 0.00 C ATOM 450 C GLY A 27 -5.287 10.991 -0.139 1.00 0.00 C ATOM 451 O GLY A 27 -6.132 11.835 -0.363 1.00 0.00 O ATOM 0 H GLY A 27 -2.375 9.911 0.625 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.947 11.329 1.523 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.677 12.400 0.163 1.00 0.00 H new ATOM 455 N ARG A 28 -5.506 9.722 -0.376 1.00 0.00 N ATOM 456 CA ARG A 28 -6.820 9.277 -0.935 1.00 0.00 C ATOM 457 C ARG A 28 -7.877 9.234 0.172 1.00 0.00 C ATOM 458 O ARG A 28 -7.620 9.782 1.231 1.00 0.00 O ATOM 459 CB ARG A 28 -6.564 7.873 -1.486 1.00 0.00 C ATOM 460 CG ARG A 28 -7.785 7.406 -2.282 1.00 0.00 C ATOM 461 CD ARG A 28 -7.333 6.470 -3.406 1.00 0.00 C ATOM 462 NE ARG A 28 -7.209 7.347 -4.612 1.00 0.00 N ATOM 463 CZ ARG A 28 -8.268 7.734 -5.295 1.00 0.00 C ATOM 464 NH1 ARG A 28 -9.482 7.376 -4.944 1.00 0.00 N ATOM 465 NH2 ARG A 28 -8.107 8.492 -6.345 1.00 0.00 N ATOM 466 OXT ARG A 28 -8.926 8.655 -0.061 1.00 0.00 O ATOM 0 H ARG A 28 -4.832 8.975 -0.207 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.191 9.954 -1.704 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.680 7.877 -2.124 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.363 7.181 -0.668 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.486 6.891 -1.625 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.311 8.265 -2.699 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.383 5.993 -3.165 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.057 5.672 -3.571 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.283 7.653 -4.913 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.623 6.784 -4.125 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.284 7.690 -5.490 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.170 8.778 -6.629 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.918 8.798 -6.882 1.00 0.00 H new TER 480 ARG A 28