USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 258 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 MET CE :methyl -178:sc= 0 (180deg=-0.00533) USER MOD Single : A 1 MET N :NH3+ -167:sc=-0.00361 (180deg=-0.177) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.15 X(o=-0.15,f=0.0078) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 81:sc= 0.368 USER MOD Single : A 19 SER OG : rot 107:sc= 1.26 USER MOD Single : A 20 GLN : amide:sc= -0.603 X(o=-0.6,f=-0.7) USER MOD Single : A 22 SER OG : rot 91:sc= 1.25 USER MOD Single : A 23 SER OG : rot -44:sc= 0.161 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0543) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.630 9.956 -4.444 1.00 0.00 N1+ ATOM 2 CA MET A 1 15.811 10.460 -3.324 1.00 0.00 C ATOM 3 C MET A 1 14.427 9.826 -3.364 1.00 0.00 C ATOM 4 O MET A 1 13.792 9.854 -4.416 1.00 0.00 O ATOM 5 CB MET A 1 15.703 11.993 -3.329 1.00 0.00 C ATOM 6 CG MET A 1 17.053 12.680 -3.087 1.00 0.00 C ATOM 7 SD MET A 1 17.021 14.493 -3.148 1.00 0.00 S ATOM 8 CE MET A 1 16.871 14.767 -4.938 1.00 0.00 C ATOM 0 H1 MET A 1 17.626 10.214 -4.290 1.00 0.00 H new ATOM 0 H2 MET A 1 16.545 8.921 -4.498 1.00 0.00 H new ATOM 0 H3 MET A 1 16.297 10.377 -5.335 1.00 0.00 H new ATOM 0 HA MET A 1 16.310 10.178 -2.397 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.298 12.322 -4.286 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.997 12.306 -2.560 1.00 0.00 H new ATOM 0 HG2 MET A 1 17.429 12.372 -2.111 1.00 0.00 H new ATOM 0 HG3 MET A 1 17.764 12.320 -3.831 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.874 15.837 -5.144 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.711 14.296 -5.450 1.00 0.00 H new ATOM 0 HE3 MET A 1 15.938 14.332 -5.296 1.00 0.00 H new ATOM 20 N ARG A 2 13.948 9.253 -2.252 1.00 0.00 N ATOM 21 CA ARG A 2 12.622 8.613 -2.117 1.00 0.00 C ATOM 22 C ARG A 2 12.052 8.752 -0.703 1.00 0.00 C ATOM 23 O ARG A 2 12.798 8.608 0.266 1.00 0.00 O ATOM 24 CB ARG A 2 12.686 7.110 -2.464 1.00 0.00 C ATOM 25 CG ARG A 2 13.119 6.796 -3.902 1.00 0.00 C ATOM 26 CD ARG A 2 12.954 5.307 -4.226 1.00 0.00 C ATOM 27 NE ARG A 2 11.565 4.982 -4.586 1.00 0.00 N ATOM 28 CZ ARG A 2 10.949 3.819 -4.505 1.00 0.00 C ATOM 29 NH1 ARG A 2 11.504 2.742 -4.040 1.00 0.00 N ATOM 30 NH2 ARG A 2 9.718 3.743 -4.912 1.00 0.00 N ATOM 0 H ARG A 2 14.488 9.218 -1.388 1.00 0.00 H new ATOM 0 HA ARG A 2 11.969 9.132 -2.818 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.378 6.623 -1.777 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.704 6.670 -2.292 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.527 7.389 -4.599 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.160 7.086 -4.041 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.616 5.037 -5.049 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.256 4.711 -3.365 1.00 0.00 H new ATOM 0 HE ARG A 2 11.006 5.756 -4.945 1.00 0.00 H new ATOM 0 HH11 ARG A 2 12.469 2.767 -3.712 1.00 0.00 H new ATOM 0 HH12 ARG A 2 10.975 1.871 -4.003 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.251 4.571 -5.283 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.218 2.856 -4.861 1.00 0.00 H new ATOM 44 N LYS A 3 10.724 8.887 -0.595 1.00 0.00 N ATOM 45 CA LYS A 3 9.947 8.679 0.653 1.00 0.00 C ATOM 46 C LYS A 3 9.575 7.210 0.911 1.00 0.00 C ATOM 47 O LYS A 3 9.079 6.867 1.980 1.00 0.00 O ATOM 48 CB LYS A 3 8.689 9.566 0.661 1.00 0.00 C ATOM 49 CG LYS A 3 7.788 9.371 -0.572 1.00 0.00 C ATOM 50 CD LYS A 3 6.303 9.661 -0.319 1.00 0.00 C ATOM 51 CE LYS A 3 5.982 11.084 0.148 1.00 0.00 C ATOM 52 NZ LYS A 3 6.132 12.076 -0.940 1.00 0.00 N1+ ATOM 0 H LYS A 3 10.138 9.150 -1.387 1.00 0.00 H new ATOM 0 HA LYS A 3 10.604 8.972 1.472 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.111 9.353 1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.992 10.611 0.717 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.142 10.020 -1.373 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.891 8.345 -0.925 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.750 9.465 -1.238 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.936 8.959 0.430 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.962 11.118 0.530 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.641 11.351 0.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.905 13.024 -0.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.112 12.064 -1.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.485 11.838 -1.719 1.00 0.00 H new ATOM 66 N HIS A 4 9.805 6.353 -0.082 1.00 0.00 N ATOM 67 CA HIS A 4 9.477 4.919 -0.079 1.00 0.00 C ATOM 68 C HIS A 4 10.705 4.039 0.181 1.00 0.00 C ATOM 69 O HIS A 4 11.840 4.406 -0.140 1.00 0.00 O ATOM 70 CB HIS A 4 8.810 4.533 -1.407 1.00 0.00 C ATOM 71 CG HIS A 4 7.616 5.369 -1.795 1.00 0.00 C ATOM 72 ND1 HIS A 4 7.396 5.903 -3.068 1.00 0.00 N ATOM 73 CD2 HIS A 4 6.607 5.775 -0.967 1.00 0.00 C ATOM 74 CE1 HIS A 4 6.245 6.590 -2.986 1.00 0.00 C ATOM 75 NE2 HIS A 4 5.748 6.529 -1.741 1.00 0.00 N ATOM 0 H HIS A 4 10.245 6.648 -0.953 1.00 0.00 H new ATOM 0 HA HIS A 4 8.782 4.743 0.742 1.00 0.00 H new ATOM 0 HB2 HIS A 4 9.554 4.600 -2.201 1.00 0.00 H new ATOM 0 HB3 HIS A 4 8.499 3.490 -1.349 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.503 5.550 0.084 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.784 7.118 -3.807 1.00 0.00 H new ATOM 0 HE2 HIS A 4 4.883 6.965 -1.421 1.00 0.00 H new ATOM 83 N LEU A 5 10.452 2.852 0.735 1.00 0.00 N ATOM 84 CA LEU A 5 11.448 1.823 1.055 1.00 0.00 C ATOM 85 C LEU A 5 10.791 0.423 1.078 1.00 0.00 C ATOM 86 O LEU A 5 9.803 0.185 0.388 1.00 0.00 O ATOM 87 CB LEU A 5 12.193 2.215 2.358 1.00 0.00 C ATOM 88 CG LEU A 5 11.374 2.205 3.666 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.215 1.690 4.834 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.882 3.604 4.034 1.00 0.00 C ATOM 0 H LEU A 5 9.505 2.567 0.985 1.00 0.00 H new ATOM 0 HA LEU A 5 12.209 1.763 0.277 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.037 1.537 2.482 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.605 3.215 2.224 1.00 0.00 H new ATOM 0 HG LEU A 5 10.522 1.548 3.489 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.615 1.693 5.744 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.548 0.674 4.622 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.083 2.335 4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.310 3.556 4.960 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.737 4.266 4.169 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.248 3.989 3.235 1.00 0.00 H new ATOM 102 N GLY A 6 11.317 -0.509 1.872 1.00 0.00 N ATOM 103 CA GLY A 6 10.900 -1.913 1.960 1.00 0.00 C ATOM 104 C GLY A 6 10.950 -2.357 3.416 1.00 0.00 C ATOM 105 O GLY A 6 11.785 -3.183 3.792 1.00 0.00 O ATOM 0 H GLY A 6 12.087 -0.296 2.506 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.891 -2.031 1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.555 -2.539 1.353 1.00 0.00 H new ATOM 109 N GLY A 7 10.127 -1.708 4.238 1.00 0.00 N ATOM 110 CA GLY A 7 10.177 -1.736 5.702 1.00 0.00 C ATOM 111 C GLY A 7 8.866 -1.213 6.302 1.00 0.00 C ATOM 112 O GLY A 7 7.791 -1.525 5.789 1.00 0.00 O ATOM 0 H GLY A 7 9.371 -1.120 3.887 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.358 -2.755 6.045 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.011 -1.128 6.054 1.00 0.00 H new ATOM 116 N CYS A 8 8.936 -0.335 7.308 1.00 0.00 N ATOM 117 CA CYS A 8 7.771 0.333 7.908 1.00 0.00 C ATOM 118 C CYS A 8 6.834 1.041 6.915 1.00 0.00 C ATOM 119 O CYS A 8 5.631 1.104 7.158 1.00 0.00 O ATOM 120 CB CYS A 8 8.247 1.343 8.960 1.00 0.00 C ATOM 121 SG CYS A 8 8.824 0.468 10.442 1.00 0.00 S ATOM 0 H CYS A 8 9.820 -0.062 7.738 1.00 0.00 H new ATOM 0 HA CYS A 8 7.178 -0.467 8.351 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.052 1.954 8.552 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.434 2.020 9.221 1.00 0.00 H new ATOM 0 HG CYS A 8 9.227 1.331 11.326 1.00 0.00 H new ATOM 127 N TRP A 9 7.352 1.500 5.771 1.00 0.00 N ATOM 128 CA TRP A 9 6.555 2.052 4.680 1.00 0.00 C ATOM 129 C TRP A 9 5.423 1.122 4.194 1.00 0.00 C ATOM 130 O TRP A 9 4.309 1.565 3.911 1.00 0.00 O ATOM 131 CB TRP A 9 7.520 2.452 3.554 1.00 0.00 C ATOM 132 CG TRP A 9 6.939 2.448 2.186 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.063 1.411 1.343 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.869 3.291 1.638 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.243 1.599 0.246 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.453 2.712 0.401 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.178 4.429 2.092 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.396 3.255 -0.361 1.00 0.00 C ATOM 139 CZ3 TRP A 9 4.105 4.974 1.346 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.716 4.381 0.127 1.00 0.00 C ATOM 0 H TRP A 9 8.354 1.497 5.578 1.00 0.00 H new ATOM 0 HA TRP A 9 6.019 2.928 5.045 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.904 3.450 3.765 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.372 1.773 3.571 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.707 0.558 1.498 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.227 0.990 -0.572 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.470 4.893 3.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.115 2.811 -1.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.583 5.846 1.711 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.891 4.795 -0.433 1.00 0.00 H new ATOM 151 N LEU A 10 5.677 -0.191 4.182 1.00 0.00 N ATOM 152 CA LEU A 10 4.716 -1.194 3.721 1.00 0.00 C ATOM 153 C LEU A 10 3.473 -1.272 4.619 1.00 0.00 C ATOM 154 O LEU A 10 2.417 -1.664 4.135 1.00 0.00 O ATOM 155 CB LEU A 10 5.392 -2.573 3.613 1.00 0.00 C ATOM 156 CG LEU A 10 6.658 -2.607 2.743 1.00 0.00 C ATOM 157 CD1 LEU A 10 7.356 -3.956 2.887 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.362 -2.370 1.265 1.00 0.00 C ATOM 0 H LEU A 10 6.563 -0.589 4.495 1.00 0.00 H new ATOM 0 HA LEU A 10 4.375 -0.883 2.733 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.649 -2.915 4.616 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.672 -3.284 3.208 1.00 0.00 H new ATOM 0 HG LEU A 10 7.299 -1.799 3.095 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.252 -3.970 2.267 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.634 -4.112 3.929 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.681 -4.751 2.568 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.292 -2.405 0.698 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.686 -3.143 0.901 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.897 -1.392 1.139 1.00 0.00 H new ATOM 170 N ALA A 11 3.549 -0.845 5.885 1.00 0.00 N ATOM 171 CA ALA A 11 2.407 -0.822 6.800 1.00 0.00 C ATOM 172 C ALA A 11 1.263 0.095 6.310 1.00 0.00 C ATOM 173 O ALA A 11 0.093 -0.173 6.604 1.00 0.00 O ATOM 174 CB ALA A 11 2.923 -0.397 8.181 1.00 0.00 C ATOM 0 H ALA A 11 4.414 -0.503 6.305 1.00 0.00 H new ATOM 0 HA ALA A 11 1.968 -1.818 6.849 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.093 -0.370 8.887 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.670 -1.112 8.526 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.373 0.593 8.112 1.00 0.00 H new ATOM 180 N ILE A 12 1.584 1.137 5.526 1.00 0.00 N ATOM 181 CA ILE A 12 0.612 2.014 4.854 1.00 0.00 C ATOM 182 C ILE A 12 -0.025 1.305 3.644 1.00 0.00 C ATOM 183 O ILE A 12 -1.245 1.348 3.468 1.00 0.00 O ATOM 184 CB ILE A 12 1.290 3.345 4.435 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.835 4.139 5.650 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.302 4.256 3.683 1.00 0.00 C ATOM 187 CD1 ILE A 12 3.316 3.877 5.955 1.00 0.00 C ATOM 0 H ILE A 12 2.551 1.399 5.337 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.189 2.246 5.556 1.00 0.00 H new ATOM 0 HB ILE A 12 2.121 3.064 3.788 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.696 5.204 5.467 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.244 3.887 6.530 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.803 5.182 3.401 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.052 3.747 2.786 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.546 4.485 4.329 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.620 4.469 6.818 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.461 2.819 6.172 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.920 4.157 5.092 1.00 0.00 H new ATOM 199 N VAL A 13 0.791 0.626 2.827 1.00 0.00 N ATOM 200 CA VAL A 13 0.348 -0.118 1.632 1.00 0.00 C ATOM 201 C VAL A 13 -0.518 -1.332 1.967 1.00 0.00 C ATOM 202 O VAL A 13 -1.560 -1.546 1.356 1.00 0.00 O ATOM 203 CB VAL A 13 1.536 -0.534 0.735 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.060 -0.932 -0.666 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.587 0.574 0.576 1.00 0.00 C ATOM 0 H VAL A 13 1.798 0.575 2.978 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.277 0.578 1.073 1.00 0.00 H new ATOM 0 HB VAL A 13 1.994 -1.383 1.243 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.918 -1.220 -1.274 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.370 -1.773 -0.591 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.552 -0.087 -1.132 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.395 0.220 -0.064 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.125 1.452 0.125 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.989 0.838 1.554 1.00 0.00 H new ATOM 215 N CYS A 14 -0.124 -2.093 2.988 1.00 0.00 N ATOM 216 CA CYS A 14 -0.805 -3.296 3.460 1.00 0.00 C ATOM 217 C CYS A 14 -2.282 -3.072 3.756 1.00 0.00 C ATOM 218 O CYS A 14 -3.151 -3.702 3.167 1.00 0.00 O ATOM 219 CB CYS A 14 -0.086 -3.794 4.713 1.00 0.00 C ATOM 220 SG CYS A 14 1.456 -4.616 4.239 1.00 0.00 S ATOM 0 H CYS A 14 0.713 -1.878 3.530 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.767 -4.039 2.663 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.125 -2.958 5.380 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.726 -4.486 5.261 1.00 0.00 H new ATOM 0 HG CYS A 14 2.377 -3.723 4.030 1.00 0.00 H new ATOM 226 N VAL A 15 -2.602 -2.139 4.651 1.00 0.00 N ATOM 227 CA VAL A 15 -3.997 -1.874 5.018 1.00 0.00 C ATOM 228 C VAL A 15 -4.826 -1.315 3.861 1.00 0.00 C ATOM 229 O VAL A 15 -6.019 -1.600 3.786 1.00 0.00 O ATOM 230 CB VAL A 15 -4.030 -1.018 6.282 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.462 0.383 6.054 1.00 0.00 C ATOM 232 CG2 VAL A 15 -5.458 -0.889 6.815 1.00 0.00 C ATOM 0 H VAL A 15 -1.920 -1.555 5.135 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.489 -2.820 5.245 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.402 -1.529 7.012 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.509 0.950 6.984 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.425 0.306 5.727 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.047 0.893 5.288 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.456 -0.275 7.716 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.088 -0.421 6.058 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.849 -1.879 7.051 1.00 0.00 H new ATOM 242 N LEU A 16 -4.200 -0.622 2.909 1.00 0.00 N ATOM 243 CA LEU A 16 -4.834 -0.171 1.664 1.00 0.00 C ATOM 244 C LEU A 16 -5.043 -1.308 0.635 1.00 0.00 C ATOM 245 O LEU A 16 -5.800 -1.150 -0.325 1.00 0.00 O ATOM 246 CB LEU A 16 -3.976 0.998 1.131 1.00 0.00 C ATOM 247 CG LEU A 16 -4.388 1.603 -0.222 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.821 2.131 -0.195 1.00 0.00 C ATOM 249 CD2 LEU A 16 -3.457 2.765 -0.574 1.00 0.00 C ATOM 0 H LEU A 16 -3.219 -0.352 2.981 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.851 0.169 1.857 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.987 1.794 1.876 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.946 0.652 1.048 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.319 0.809 -0.966 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.073 2.550 -1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.505 1.315 0.037 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.909 2.906 0.567 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.753 3.190 -1.533 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.523 3.531 0.199 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.431 2.403 -0.639 1.00 0.00 H new ATOM 261 N LEU A 17 -4.395 -2.467 0.826 1.00 0.00 N ATOM 262 CA LEU A 17 -4.483 -3.649 -0.043 1.00 0.00 C ATOM 263 C LEU A 17 -5.354 -4.781 0.533 1.00 0.00 C ATOM 264 O LEU A 17 -6.219 -5.304 -0.166 1.00 0.00 O ATOM 265 CB LEU A 17 -3.074 -4.059 -0.532 1.00 0.00 C ATOM 266 CG LEU A 17 -2.316 -5.137 0.260 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.688 -6.566 -0.147 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.811 -5.006 0.040 1.00 0.00 C ATOM 0 H LEU A 17 -3.772 -2.612 1.620 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.042 -3.379 -0.939 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.166 -4.405 -1.561 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.454 -3.163 -0.552 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.597 -4.973 1.300 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.116 -7.275 0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.753 -6.726 0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.460 -6.715 -1.202 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.292 -5.777 0.609 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.587 -5.124 -1.020 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.479 -4.023 0.374 1.00 0.00 H new ATOM 280 N PHE A 18 -5.187 -5.148 1.809 1.00 0.00 N ATOM 281 CA PHE A 18 -5.906 -6.304 2.369 1.00 0.00 C ATOM 282 C PHE A 18 -7.350 -5.937 2.726 1.00 0.00 C ATOM 283 O PHE A 18 -8.244 -6.788 2.710 1.00 0.00 O ATOM 284 CB PHE A 18 -5.156 -6.919 3.554 1.00 0.00 C ATOM 285 CG PHE A 18 -5.029 -6.117 4.833 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.152 -5.935 5.655 1.00 0.00 C ATOM 287 CD2 PHE A 18 -3.771 -5.664 5.268 1.00 0.00 C ATOM 288 CE1 PHE A 18 -6.031 -5.272 6.892 1.00 0.00 C ATOM 289 CE2 PHE A 18 -3.640 -5.018 6.514 1.00 0.00 C ATOM 290 CZ PHE A 18 -4.771 -4.813 7.318 1.00 0.00 C ATOM 0 H PHE A 18 -4.570 -4.671 2.467 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.950 -7.072 1.597 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.646 -7.860 3.802 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.149 -7.163 3.216 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.115 -6.306 5.337 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.901 -5.812 4.645 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.902 -5.117 7.511 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.670 -4.681 6.849 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.675 -4.302 8.265 1.00 0.00 H new ATOM 300 N SER A 19 -7.611 -4.659 2.976 1.00 0.00 N ATOM 301 CA SER A 19 -8.958 -4.095 3.083 1.00 0.00 C ATOM 302 C SER A 19 -9.835 -4.375 1.861 1.00 0.00 C ATOM 303 O SER A 19 -11.043 -4.535 2.004 1.00 0.00 O ATOM 304 CB SER A 19 -8.848 -2.583 3.255 1.00 0.00 C ATOM 305 OG SER A 19 -8.457 -2.298 4.583 1.00 0.00 O ATOM 0 H SER A 19 -6.875 -3.966 3.114 1.00 0.00 H new ATOM 0 HA SER A 19 -9.431 -4.573 3.941 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.120 -2.176 2.553 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.804 -2.108 3.034 1.00 0.00 H new ATOM 0 HG SER A 19 -7.520 -2.011 4.594 1.00 0.00 H new ATOM 311 N GLN A 20 -9.234 -4.468 0.673 1.00 0.00 N ATOM 312 CA GLN A 20 -9.933 -4.609 -0.608 1.00 0.00 C ATOM 313 C GLN A 20 -10.416 -6.056 -0.827 1.00 0.00 C ATOM 314 O GLN A 20 -11.571 -6.292 -1.189 1.00 0.00 O ATOM 315 CB GLN A 20 -8.996 -4.130 -1.732 1.00 0.00 C ATOM 316 CG GLN A 20 -8.420 -2.707 -1.500 1.00 0.00 C ATOM 317 CD GLN A 20 -9.032 -1.562 -2.303 1.00 0.00 C ATOM 318 OE1 GLN A 20 -9.458 -1.703 -3.446 1.00 0.00 O ATOM 319 NE2 GLN A 20 -9.051 -0.370 -1.750 1.00 0.00 N ATOM 0 H GLN A 20 -8.219 -4.447 0.572 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.831 -3.991 -0.610 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.170 -4.835 -1.830 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.540 -4.143 -2.677 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.525 -2.470 -0.441 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.352 -2.737 -1.716 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.699 -0.242 -0.801 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.417 0.428 -2.270 1.00 0.00 H new ATOM 328 N LEU A 21 -9.558 -7.012 -0.465 1.00 0.00 N ATOM 329 CA LEU A 21 -9.918 -8.407 -0.171 1.00 0.00 C ATOM 330 C LEU A 21 -11.023 -8.517 0.895 1.00 0.00 C ATOM 331 O LEU A 21 -11.960 -9.304 0.736 1.00 0.00 O ATOM 332 CB LEU A 21 -8.628 -9.167 0.224 1.00 0.00 C ATOM 333 CG LEU A 21 -8.816 -10.509 0.976 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.618 -11.417 0.719 1.00 0.00 C ATOM 335 CD2 LEU A 21 -8.901 -10.338 2.502 1.00 0.00 C ATOM 0 H LEU A 21 -8.559 -6.834 -0.364 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.347 -8.867 -1.061 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.056 -9.362 -0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.022 -8.509 0.847 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.751 -10.928 0.604 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.755 -12.359 1.250 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.532 -11.612 -0.350 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.710 -10.930 1.073 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.032 -11.313 2.971 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.982 -9.880 2.869 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.749 -9.699 2.750 1.00 0.00 H new ATOM 347 N SER A 22 -10.925 -7.753 1.990 1.00 0.00 N ATOM 348 CA SER A 22 -11.753 -7.964 3.181 1.00 0.00 C ATOM 349 C SER A 22 -13.152 -7.318 3.078 1.00 0.00 C ATOM 350 O SER A 22 -14.083 -7.761 3.750 1.00 0.00 O ATOM 351 CB SER A 22 -11.030 -7.444 4.430 1.00 0.00 C ATOM 352 OG SER A 22 -9.714 -7.955 4.584 1.00 0.00 O ATOM 0 H SER A 22 -10.272 -6.974 2.074 1.00 0.00 H new ATOM 0 HA SER A 22 -11.909 -9.040 3.259 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.984 -6.356 4.386 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.616 -7.703 5.312 1.00 0.00 H new ATOM 0 HG SER A 22 -9.077 -7.358 4.138 1.00 0.00 H new ATOM 358 N SER A 23 -13.317 -6.313 2.212 1.00 0.00 N ATOM 359 CA SER A 23 -14.521 -5.458 2.089 1.00 0.00 C ATOM 360 C SER A 23 -15.808 -6.211 1.730 1.00 0.00 C ATOM 361 O SER A 23 -16.907 -5.666 1.828 1.00 0.00 O ATOM 362 CB SER A 23 -14.249 -4.379 1.029 1.00 0.00 C ATOM 363 OG SER A 23 -14.900 -3.164 1.346 1.00 0.00 O ATOM 0 H SER A 23 -12.589 -6.055 1.545 1.00 0.00 H new ATOM 0 HA SER A 23 -14.697 -5.029 3.075 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.175 -4.208 0.950 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.588 -4.731 0.055 1.00 0.00 H new ATOM 0 HG SER A 23 -15.816 -3.351 1.640 1.00 0.00 H new ATOM 369 N VAL A 24 -15.708 -7.475 1.308 1.00 0.00 N ATOM 370 CA VAL A 24 -16.821 -8.352 0.984 1.00 0.00 C ATOM 371 C VAL A 24 -17.560 -8.899 2.198 1.00 0.00 C ATOM 372 O VAL A 24 -18.772 -9.114 2.141 1.00 0.00 O ATOM 373 CB VAL A 24 -16.270 -9.533 0.185 1.00 0.00 C ATOM 374 CG1 VAL A 24 -15.669 -9.063 -1.143 1.00 0.00 C ATOM 375 CG2 VAL A 24 -15.228 -10.393 0.917 1.00 0.00 C ATOM 0 H VAL A 24 -14.804 -7.929 1.179 1.00 0.00 H new ATOM 0 HA VAL A 24 -17.543 -7.757 0.424 1.00 0.00 H new ATOM 0 HB VAL A 24 -17.140 -10.170 0.023 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -15.284 -9.922 -1.692 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -16.438 -8.568 -1.736 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -14.856 -8.364 -0.947 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.901 -11.203 0.264 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -14.371 -9.776 1.186 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.672 -10.812 1.820 1.00 0.00 H new ATOM 385 N LYS A 25 -16.837 -9.128 3.292 1.00 0.00 N ATOM 386 CA LYS A 25 -17.354 -9.638 4.561 1.00 0.00 C ATOM 387 C LYS A 25 -17.274 -8.603 5.690 1.00 0.00 C ATOM 388 O LYS A 25 -17.540 -8.947 6.840 1.00 0.00 O ATOM 389 CB LYS A 25 -16.629 -10.956 4.889 1.00 0.00 C ATOM 390 CG LYS A 25 -15.111 -10.775 5.091 1.00 0.00 C ATOM 391 CD LYS A 25 -14.447 -12.042 5.631 1.00 0.00 C ATOM 392 CE LYS A 25 -14.320 -13.156 4.585 1.00 0.00 C ATOM 393 NZ LYS A 25 -13.471 -14.271 5.074 1.00 0.00 N1+ ATOM 0 H LYS A 25 -15.832 -8.956 3.320 1.00 0.00 H new ATOM 0 HA LYS A 25 -18.420 -9.842 4.462 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -17.061 -11.387 5.792 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -16.800 -11.669 4.082 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.650 -10.501 4.142 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.933 -9.951 5.782 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -13.455 -11.792 6.007 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.024 -12.413 6.478 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -15.311 -13.535 4.335 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.894 -12.748 3.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.407 -15.006 4.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.518 -13.913 5.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.892 -14.676 5.935 1.00 0.00 H new ATOM 407 N ALA A 26 -16.852 -7.373 5.384 1.00 0.00 N ATOM 408 CA ALA A 26 -16.502 -6.354 6.391 1.00 0.00 C ATOM 409 C ALA A 26 -16.502 -4.915 5.836 1.00 0.00 C ATOM 410 O ALA A 26 -16.695 -4.704 4.639 1.00 0.00 O ATOM 411 CB ALA A 26 -15.117 -6.706 6.967 1.00 0.00 C ATOM 0 H ALA A 26 -16.741 -7.049 4.423 1.00 0.00 H new ATOM 0 HA ALA A 26 -17.268 -6.370 7.166 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -14.835 -5.965 7.716 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -15.155 -7.693 7.429 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -14.379 -6.709 6.165 1.00 0.00 H new ATOM 417 N ARG A 27 -16.241 -3.916 6.696 1.00 0.00 N ATOM 418 CA ARG A 27 -16.012 -2.508 6.315 1.00 0.00 C ATOM 419 C ARG A 27 -14.918 -2.330 5.256 1.00 0.00 C ATOM 420 O ARG A 27 -15.126 -1.590 4.302 1.00 0.00 O ATOM 421 CB ARG A 27 -15.641 -1.665 7.548 1.00 0.00 C ATOM 422 CG ARG A 27 -16.809 -1.378 8.497 1.00 0.00 C ATOM 423 CD ARG A 27 -16.331 -0.430 9.602 1.00 0.00 C ATOM 424 NE ARG A 27 -17.389 -0.106 10.574 1.00 0.00 N ATOM 425 CZ ARG A 27 -17.442 -0.467 11.842 1.00 0.00 C ATOM 426 NH1 ARG A 27 -16.682 -1.401 12.342 1.00 0.00 N ATOM 427 NH2 ARG A 27 -18.276 0.120 12.650 1.00 0.00 N ATOM 0 H ARG A 27 -16.181 -4.067 7.703 1.00 0.00 H new ATOM 0 HA ARG A 27 -16.952 -2.167 5.882 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -14.857 -2.181 8.103 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -15.222 -0.717 7.211 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -17.638 -0.930 7.949 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -17.178 -2.307 8.931 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -15.490 -0.885 10.126 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -15.965 0.492 9.150 1.00 0.00 H new ATOM 0 HE ARG A 27 -18.165 0.459 10.229 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -16.011 -1.886 11.746 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -16.758 -1.647 13.329 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -18.888 0.858 12.303 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -18.318 -0.158 13.630 1.00 0.00 H new ATOM 441 N GLY A 28 -13.782 -3.001 5.423 1.00 0.00 N ATOM 442 CA GLY A 28 -12.700 -3.085 4.438 1.00 0.00 C ATOM 443 C GLY A 28 -12.233 -1.731 3.896 1.00 0.00 C ATOM 444 O GLY A 28 -11.511 -0.991 4.571 1.00 0.00 O ATOM 0 H GLY A 28 -13.579 -3.521 6.277 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.850 -3.594 4.892 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.032 -3.702 3.603 1.00 0.00 H new ATOM 448 N ILE A 29 -12.571 -1.455 2.634 1.00 0.00 N ATOM 449 CA ILE A 29 -12.175 -0.276 1.858 1.00 0.00 C ATOM 450 C ILE A 29 -12.621 1.044 2.524 1.00 0.00 C ATOM 451 O ILE A 29 -13.703 1.110 3.115 1.00 0.00 O ATOM 452 CB ILE A 29 -12.737 -0.399 0.416 1.00 0.00 C ATOM 453 CG1 ILE A 29 -12.095 -1.601 -0.304 1.00 0.00 C ATOM 454 CG2 ILE A 29 -12.532 0.872 -0.431 1.00 0.00 C ATOM 455 CD1 ILE A 29 -12.834 -2.054 -1.569 1.00 0.00 C ATOM 0 H ILE A 29 -13.164 -2.086 2.094 1.00 0.00 H new ATOM 0 HA ILE A 29 -11.086 -0.242 1.820 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.812 -0.545 0.520 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -11.070 -1.344 -0.570 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.043 -2.439 0.391 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.948 0.717 -1.426 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -13.036 1.712 0.046 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -11.467 1.087 -0.512 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -12.313 -2.904 -2.010 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -13.852 -2.347 -1.311 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.863 -1.234 -2.287 1.00 0.00 H new ATOM 467 N LYS A 30 -11.807 2.101 2.370 1.00 0.00 N ATOM 468 CA LYS A 30 -12.043 3.491 2.816 1.00 0.00 C ATOM 469 C LYS A 30 -12.063 3.653 4.339 1.00 0.00 C ATOM 470 O LYS A 30 -13.119 3.482 4.991 1.00 0.00 O ATOM 471 CB LYS A 30 -13.269 4.065 2.073 1.00 0.00 C ATOM 472 CG LYS A 30 -13.398 5.589 2.191 1.00 0.00 C ATOM 473 CD LYS A 30 -14.733 6.108 1.618 1.00 0.00 C ATOM 474 CE LYS A 30 -15.924 5.887 2.567 1.00 0.00 C ATOM 475 NZ LYS A 30 -15.856 6.787 3.746 1.00 0.00 N1+ ATOM 476 OXT LYS A 30 -10.994 3.951 4.915 1.00 0.00 O ATOM 0 H LYS A 30 -10.907 2.005 1.900 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.186 4.103 2.536 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.205 3.794 1.019 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -14.173 3.600 2.467 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -13.318 5.878 3.239 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.570 6.064 1.665 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -14.640 7.173 1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.934 5.608 0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -16.856 6.061 2.029 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -15.937 4.849 2.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -16.750 6.735 4.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -15.072 6.493 4.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.698 7.765 3.428 1.00 0.00 H new TER 490 LYS A 30