USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 177 hydrogens (6 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 NoAdj-H: A 1 SIN HO4 : A 1 SIN O4 : A 1 SIN C4 :(short bond) USER MOD Single : A 2 THR OG1 : rot 40:sc= 0.329 USER MOD Single : A 4 GLN : amide:sc= -1.12 K(o=-1.1,f=-4.8!) USER MOD Single : A 8 ASN : amide:sc= -0.558 X(o=-0.56,f=-0.98) USER MOD Single : A 17 GLN : amide:sc= -0.973 K(o=-0.97,f=-2) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 1 14.641 10.341 -3.724 1.00 0.00 C HETATM 2 O1 SIN A 1 14.584 9.783 -2.645 1.00 0.00 O HETATM 3 C2 SIN A 1 13.469 11.200 -4.220 1.00 0.00 C HETATM 4 C3 SIN A 1 13.824 12.695 -4.100 1.00 0.00 C HETATM 5 C4 SIN A 1 14.097 13.048 -2.627 1.00 0.00 C HETATM 6 O3 SIN A 1 13.138 13.389 -1.955 1.00 0.00 O HETATM 7 O4 SIN A 1 15.255 12.954 -2.258 1.00 0.00 O HETATM 0 H32 SIN A 1 14.701 12.920 -4.706 1.00 0.00 H new HETATM 0 H31 SIN A 1 13.006 13.305 -4.484 1.00 0.00 H new HETATM 0 H22 SIN A 1 13.240 10.954 -5.257 1.00 0.00 H new HETATM 0 H21 SIN A 1 12.575 10.982 -3.636 1.00 0.00 H new ATOM 12 N THR A 2 15.667 10.273 -4.537 1.00 0.00 N ATOM 13 CA THR A 2 16.887 9.474 -4.198 1.00 0.00 C ATOM 14 C THR A 2 17.575 9.965 -2.916 1.00 0.00 C ATOM 15 O THR A 2 18.044 9.167 -2.127 1.00 0.00 O ATOM 16 CB THR A 2 17.878 9.559 -5.377 1.00 0.00 C ATOM 17 OG1 THR A 2 17.138 9.113 -6.505 1.00 0.00 O ATOM 18 CG2 THR A 2 19.014 8.526 -5.240 1.00 0.00 C ATOM 0 HA THR A 2 16.575 8.445 -4.021 1.00 0.00 H new ATOM 0 HB THR A 2 18.291 10.566 -5.435 1.00 0.00 H new ATOM 0 HG1 THR A 2 16.228 9.473 -6.462 1.00 0.00 H new ATOM 0 HG21 THR A 2 19.692 8.616 -6.089 1.00 0.00 H new ATOM 0 HG22 THR A 2 19.563 8.709 -4.316 1.00 0.00 H new ATOM 0 HG23 THR A 2 18.592 7.521 -5.218 1.00 0.00 H new ATOM 26 N ARG A 3 17.611 11.263 -2.751 1.00 0.00 N ATOM 27 CA ARG A 3 18.255 11.879 -1.545 1.00 0.00 C ATOM 28 C ARG A 3 17.451 11.584 -0.263 1.00 0.00 C ATOM 29 O ARG A 3 17.922 11.824 0.831 1.00 0.00 O ATOM 30 CB ARG A 3 18.360 13.425 -1.747 1.00 0.00 C ATOM 31 CG ARG A 3 18.812 13.814 -3.224 1.00 0.00 C ATOM 32 CD ARG A 3 17.636 14.332 -4.189 1.00 0.00 C ATOM 33 NE ARG A 3 18.296 14.809 -5.501 1.00 0.00 N ATOM 34 CZ ARG A 3 17.650 15.929 -5.820 1.00 0.00 C ATOM 35 NH1 ARG A 3 16.492 15.882 -6.441 1.00 0.00 N ATOM 36 NH2 ARG A 3 18.209 17.076 -5.510 1.00 0.00 N ATOM 0 H ARG A 3 17.216 11.934 -3.410 1.00 0.00 H new ATOM 0 HA ARG A 3 19.248 11.444 -1.430 1.00 0.00 H new ATOM 0 HB2 ARG A 3 17.395 13.883 -1.533 1.00 0.00 H new ATOM 0 HB3 ARG A 3 19.073 13.835 -1.032 1.00 0.00 H new ATOM 0 HG2 ARG A 3 19.575 14.590 -3.160 1.00 0.00 H new ATOM 0 HG3 ARG A 3 19.280 12.944 -3.684 1.00 0.00 H new ATOM 0 HD2 ARG A 3 16.921 13.533 -4.387 1.00 0.00 H new ATOM 0 HD3 ARG A 3 17.083 15.145 -3.719 1.00 0.00 H new ATOM 0 HE ARG A 3 19.059 14.364 -6.011 1.00 0.00 H new ATOM 0 HH11 ARG A 3 16.079 14.981 -6.683 1.00 0.00 H new ATOM 0 HH12 ARG A 3 16.006 16.746 -6.680 1.00 0.00 H new ATOM 0 HH21 ARG A 3 19.113 17.092 -5.038 1.00 0.00 H new ATOM 0 HH22 ARG A 3 17.739 17.951 -5.741 1.00 0.00 H new ATOM 50 N GLN A 4 16.262 11.071 -0.456 1.00 0.00 N ATOM 51 CA GLN A 4 15.351 10.726 0.676 1.00 0.00 C ATOM 52 C GLN A 4 14.844 9.283 0.516 1.00 0.00 C ATOM 53 O GLN A 4 13.865 8.892 1.123 1.00 0.00 O ATOM 54 CB GLN A 4 14.183 11.740 0.659 1.00 0.00 C ATOM 55 CG GLN A 4 13.527 11.849 2.047 1.00 0.00 C ATOM 56 CD GLN A 4 14.513 12.467 3.049 1.00 0.00 C ATOM 57 OE1 GLN A 4 14.979 11.820 3.965 1.00 0.00 O ATOM 58 NE2 GLN A 4 14.853 13.718 2.906 1.00 0.00 N ATOM 0 H GLN A 4 15.875 10.872 -1.379 1.00 0.00 H new ATOM 0 HA GLN A 4 15.871 10.783 1.632 1.00 0.00 H new ATOM 0 HB2 GLN A 4 14.550 12.718 0.349 1.00 0.00 H new ATOM 0 HB3 GLN A 4 13.439 11.431 -0.075 1.00 0.00 H new ATOM 0 HG2 GLN A 4 12.627 12.461 1.986 1.00 0.00 H new ATOM 0 HG3 GLN A 4 13.218 10.862 2.390 1.00 0.00 H new ATOM 0 HE21 GLN A 4 14.465 14.267 2.139 1.00 0.00 H new ATOM 0 HE22 GLN A 4 15.506 14.147 3.561 1.00 0.00 H new ATOM 67 N ALA A 5 15.537 8.531 -0.303 1.00 0.00 N ATOM 68 CA ALA A 5 15.164 7.105 -0.560 1.00 0.00 C ATOM 69 C ALA A 5 15.799 6.200 0.510 1.00 0.00 C ATOM 70 O ALA A 5 16.272 5.121 0.217 1.00 0.00 O ATOM 71 CB ALA A 5 15.662 6.733 -1.967 1.00 0.00 C ATOM 0 H ALA A 5 16.360 8.851 -0.813 1.00 0.00 H new ATOM 0 HA ALA A 5 14.084 6.970 -0.508 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.403 5.696 -2.182 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.192 7.385 -2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 5 16.744 6.854 -2.014 1.00 0.00 H new ATOM 77 N ARG A 6 15.786 6.683 1.726 1.00 0.00 N ATOM 78 CA ARG A 6 16.360 5.945 2.895 1.00 0.00 C ATOM 79 C ARG A 6 15.842 4.500 3.017 1.00 0.00 C ATOM 80 O ARG A 6 16.544 3.629 3.495 1.00 0.00 O ATOM 81 CB ARG A 6 16.018 6.751 4.187 1.00 0.00 C ATOM 82 CG ARG A 6 14.457 7.092 4.275 1.00 0.00 C ATOM 83 CD ARG A 6 14.124 8.644 4.517 1.00 0.00 C ATOM 84 NE ARG A 6 12.764 8.936 3.845 1.00 0.00 N ATOM 85 CZ ARG A 6 12.059 9.610 4.755 1.00 0.00 C ATOM 86 NH1 ARG A 6 12.232 10.904 4.921 1.00 0.00 N ATOM 87 NH2 ARG A 6 11.178 8.953 5.469 1.00 0.00 N ATOM 0 H ARG A 6 15.387 7.591 1.966 1.00 0.00 H new ATOM 0 HA ARG A 6 17.437 5.863 2.750 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.315 6.176 5.064 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.594 7.676 4.202 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.976 6.771 3.351 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.016 6.509 5.084 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.080 8.865 5.583 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.905 9.275 4.092 1.00 0.00 H new ATOM 0 HE ARG A 6 12.468 8.670 2.906 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.913 11.405 4.350 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.686 11.406 5.621 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.046 7.952 5.321 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.624 9.442 6.172 1.00 0.00 H new ATOM 101 N ARG A 7 14.627 4.296 2.574 1.00 0.00 N ATOM 102 CA ARG A 7 14.002 2.940 2.634 1.00 0.00 C ATOM 103 C ARG A 7 14.545 2.124 1.460 1.00 0.00 C ATOM 104 O ARG A 7 14.872 0.961 1.601 1.00 0.00 O ATOM 105 CB ARG A 7 12.472 3.090 2.530 1.00 0.00 C ATOM 106 CG ARG A 7 11.942 3.943 3.724 1.00 0.00 C ATOM 107 CD ARG A 7 10.373 3.854 3.804 1.00 0.00 C ATOM 108 NE ARG A 7 9.804 3.020 4.961 1.00 0.00 N ATOM 109 CZ ARG A 7 9.880 1.757 4.545 1.00 0.00 C ATOM 110 NH1 ARG A 7 10.992 1.065 4.708 1.00 0.00 N ATOM 111 NH2 ARG A 7 8.827 1.215 3.988 1.00 0.00 N ATOM 0 H ARG A 7 14.035 5.021 2.168 1.00 0.00 H new ATOM 0 HA ARG A 7 14.237 2.435 3.571 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.207 3.566 1.586 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.000 2.108 2.535 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.381 3.588 4.656 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.248 4.982 3.602 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.975 4.866 3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.004 3.438 2.867 1.00 0.00 H new ATOM 0 HE ARG A 7 9.446 3.359 5.854 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.801 1.497 5.155 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.043 0.098 4.387 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.971 1.758 3.880 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.863 0.249 3.662 1.00 0.00 H new ATOM 125 N ASN A 8 14.624 2.783 0.331 1.00 0.00 N ATOM 126 CA ASN A 8 15.137 2.125 -0.905 1.00 0.00 C ATOM 127 C ASN A 8 16.657 1.928 -0.824 1.00 0.00 C ATOM 128 O ASN A 8 17.227 1.180 -1.593 1.00 0.00 O ATOM 129 CB ASN A 8 14.784 3.001 -2.123 1.00 0.00 C ATOM 130 CG ASN A 8 14.232 2.106 -3.239 1.00 0.00 C ATOM 131 OD1 ASN A 8 14.969 1.455 -3.952 1.00 0.00 O ATOM 132 ND2 ASN A 8 12.941 2.047 -3.417 1.00 0.00 N ATOM 0 H ASN A 8 14.352 3.759 0.214 1.00 0.00 H new ATOM 0 HA ASN A 8 14.673 1.144 -1.007 1.00 0.00 H new ATOM 0 HB2 ASN A 8 14.046 3.753 -1.844 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.668 3.535 -2.471 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.554 1.456 -4.153 1.00 0.00 H new ATOM 0 HD22 ASN A 8 12.319 2.592 -2.820 1.00 0.00 H new ATOM 139 N ARG A 9 17.259 2.617 0.114 1.00 0.00 N ATOM 140 CA ARG A 9 18.735 2.533 0.322 1.00 0.00 C ATOM 141 C ARG A 9 18.992 1.221 1.076 1.00 0.00 C ATOM 142 O ARG A 9 20.025 0.601 0.919 1.00 0.00 O ATOM 143 CB ARG A 9 19.185 3.779 1.139 1.00 0.00 C ATOM 144 CG ARG A 9 19.456 4.977 0.142 1.00 0.00 C ATOM 145 CD ARG A 9 19.527 6.426 0.833 1.00 0.00 C ATOM 146 NE ARG A 9 18.403 7.299 0.241 1.00 0.00 N ATOM 147 CZ ARG A 9 18.621 8.516 0.728 1.00 0.00 C ATOM 148 NH1 ARG A 9 19.624 9.266 0.313 1.00 0.00 N ATOM 149 NH2 ARG A 9 17.787 8.943 1.636 1.00 0.00 N ATOM 0 H ARG A 9 16.778 3.246 0.756 1.00 0.00 H new ATOM 0 HA ARG A 9 19.300 2.531 -0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.415 4.055 1.859 1.00 0.00 H new ATOM 0 HB3 ARG A 9 20.086 3.551 1.708 1.00 0.00 H new ATOM 0 HG2 ARG A 9 20.395 4.792 -0.379 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.670 4.988 -0.613 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.411 6.338 1.913 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.499 6.885 0.654 1.00 0.00 H new ATOM 0 HE ARG A 9 17.655 7.006 -0.388 1.00 0.00 H new ATOM 0 HH11 ARG A 9 20.261 8.916 -0.403 1.00 0.00 H new ATOM 0 HH12 ARG A 9 19.763 10.196 0.708 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.014 8.350 1.938 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.908 9.870 2.044 1.00 0.00 H new ATOM 163 N ALA A 10 18.027 0.841 1.880 1.00 0.00 N ATOM 164 CA ALA A 10 18.142 -0.423 2.669 1.00 0.00 C ATOM 165 C ALA A 10 18.005 -1.571 1.657 1.00 0.00 C ATOM 166 O ALA A 10 18.632 -2.605 1.785 1.00 0.00 O ATOM 167 CB ALA A 10 17.009 -0.487 3.701 1.00 0.00 C ATOM 0 H ALA A 10 17.159 1.358 2.023 1.00 0.00 H new ATOM 0 HA ALA A 10 19.088 -0.483 3.206 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.093 -1.409 4.277 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.080 0.368 4.373 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.048 -0.466 3.188 1.00 0.00 H new ATOM 173 N ARG A 11 17.170 -1.322 0.675 1.00 0.00 N ATOM 174 CA ARG A 11 16.912 -2.319 -0.407 1.00 0.00 C ATOM 175 C ARG A 11 18.130 -2.342 -1.344 1.00 0.00 C ATOM 176 O ARG A 11 18.449 -3.364 -1.920 1.00 0.00 O ATOM 177 CB ARG A 11 15.646 -1.900 -1.183 1.00 0.00 C ATOM 178 CG ARG A 11 14.383 -2.041 -0.296 1.00 0.00 C ATOM 179 CD ARG A 11 13.096 -1.529 -1.110 1.00 0.00 C ATOM 180 NE ARG A 11 12.969 -2.364 -2.400 1.00 0.00 N ATOM 181 CZ ARG A 11 12.433 -1.537 -3.292 1.00 0.00 C ATOM 182 NH1 ARG A 11 11.124 -1.432 -3.375 1.00 0.00 N ATOM 183 NH2 ARG A 11 13.219 -0.849 -4.083 1.00 0.00 N ATOM 0 H ARG A 11 16.648 -0.451 0.579 1.00 0.00 H new ATOM 0 HA ARG A 11 16.756 -3.314 0.011 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.746 -0.868 -1.520 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.540 -2.518 -2.075 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.249 -3.081 0.001 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.502 -1.461 0.619 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.197 -1.632 -0.502 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.197 -0.471 -1.352 1.00 0.00 H new ATOM 0 HE ARG A 11 13.238 -3.338 -2.539 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.528 -1.983 -2.757 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.705 -0.800 -4.057 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.231 -0.951 -4.011 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.819 -0.211 -4.771 1.00 0.00 H new ATOM 197 N ARG A 12 18.774 -1.204 -1.462 1.00 0.00 N ATOM 198 CA ARG A 12 19.986 -1.083 -2.337 1.00 0.00 C ATOM 199 C ARG A 12 21.070 -1.953 -1.695 1.00 0.00 C ATOM 200 O ARG A 12 21.778 -2.679 -2.368 1.00 0.00 O ATOM 201 CB ARG A 12 20.427 0.404 -2.389 1.00 0.00 C ATOM 202 CG ARG A 12 21.699 0.613 -3.269 1.00 0.00 C ATOM 203 CD ARG A 12 22.385 2.039 -2.946 1.00 0.00 C ATOM 204 NE ARG A 12 23.155 1.885 -1.612 1.00 0.00 N ATOM 205 CZ ARG A 12 22.722 2.874 -0.834 1.00 0.00 C ATOM 206 NH1 ARG A 12 22.909 4.155 -1.112 1.00 0.00 N ATOM 207 NH2 ARG A 12 22.094 2.502 0.241 1.00 0.00 N ATOM 0 H ARG A 12 18.508 -0.343 -0.983 1.00 0.00 H new ATOM 0 HA ARG A 12 19.792 -1.409 -3.359 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.611 1.009 -2.784 1.00 0.00 H new ATOM 0 HB3 ARG A 12 20.625 0.758 -1.377 1.00 0.00 H new ATOM 0 HG2 ARG A 12 22.412 -0.190 -3.084 1.00 0.00 H new ATOM 0 HG3 ARG A 12 21.430 0.563 -4.324 1.00 0.00 H new ATOM 0 HD2 ARG A 12 23.062 2.331 -3.749 1.00 0.00 H new ATOM 0 HD3 ARG A 12 21.629 2.820 -2.866 1.00 0.00 H new ATOM 0 HE ARG A 12 23.849 1.175 -1.378 1.00 0.00 H new ATOM 0 HH11 ARG A 12 23.407 4.425 -1.960 1.00 0.00 H new ATOM 0 HH12 ARG A 12 22.555 4.871 -0.478 1.00 0.00 H new ATOM 0 HH21 ARG A 12 21.963 1.510 0.438 1.00 0.00 H new ATOM 0 HH22 ARG A 12 21.732 3.202 0.888 1.00 0.00 H new ATOM 221 N TRP A 13 21.153 -1.841 -0.392 1.00 0.00 N ATOM 222 CA TRP A 13 22.154 -2.624 0.384 1.00 0.00 C ATOM 223 C TRP A 13 21.798 -4.110 0.255 1.00 0.00 C ATOM 224 O TRP A 13 22.676 -4.946 0.177 1.00 0.00 O ATOM 225 CB TRP A 13 22.099 -2.181 1.852 1.00 0.00 C ATOM 226 CG TRP A 13 23.116 -3.003 2.655 1.00 0.00 C ATOM 227 CD1 TRP A 13 24.444 -2.717 2.772 1.00 0.00 C ATOM 228 CD2 TRP A 13 22.850 -4.136 3.367 1.00 0.00 C ATOM 229 NE1 TRP A 13 24.913 -3.674 3.536 1.00 0.00 N ATOM 230 CE2 TRP A 13 24.042 -4.572 3.945 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.673 -4.852 3.578 1.00 0.00 C ATOM 232 CZ2 TRP A 13 24.057 -5.720 4.733 1.00 0.00 C ATOM 233 CZ3 TRP A 13 21.688 -6.001 4.366 1.00 0.00 C ATOM 234 CH2 TRP A 13 22.880 -6.435 4.943 1.00 0.00 C ATOM 0 H TRP A 13 20.560 -1.231 0.171 1.00 0.00 H new ATOM 0 HA TRP A 13 23.163 -2.458 0.007 1.00 0.00 H new ATOM 0 HB2 TRP A 13 22.324 -1.118 1.934 1.00 0.00 H new ATOM 0 HB3 TRP A 13 21.096 -2.326 2.253 1.00 0.00 H new ATOM 0 HD1 TRP A 13 24.986 -1.891 2.335 1.00 0.00 H new ATOM 0 HE1 TRP A 13 25.898 -3.720 3.799 1.00 0.00 H new ATOM 0 HE3 TRP A 13 20.749 -4.516 3.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 24.981 -6.056 5.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 20.776 -6.555 4.530 1.00 0.00 H new ATOM 0 HH2 TRP A 13 22.891 -7.326 5.553 1.00 0.00 H new ATOM 245 N ARG A 14 20.513 -4.383 0.237 1.00 0.00 N ATOM 246 CA ARG A 14 20.035 -5.795 0.112 1.00 0.00 C ATOM 247 C ARG A 14 20.513 -6.346 -1.241 1.00 0.00 C ATOM 248 O ARG A 14 20.854 -7.507 -1.359 1.00 0.00 O ATOM 249 CB ARG A 14 18.480 -5.835 0.187 1.00 0.00 C ATOM 250 CG ARG A 14 18.022 -7.314 0.570 1.00 0.00 C ATOM 251 CD ARG A 14 16.514 -7.608 0.280 1.00 0.00 C ATOM 252 NE ARG A 14 15.962 -8.905 0.895 1.00 0.00 N ATOM 253 CZ ARG A 14 16.419 -9.883 0.114 1.00 0.00 C ATOM 254 NH1 ARG A 14 17.595 -10.432 0.348 1.00 0.00 N ATOM 255 NH2 ARG A 14 15.672 -10.296 -0.881 1.00 0.00 N ATOM 0 H ARG A 14 19.773 -3.684 0.304 1.00 0.00 H new ATOM 0 HA ARG A 14 20.434 -6.402 0.924 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.120 -5.124 0.930 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.048 -5.542 -0.770 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.633 -8.027 0.017 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.217 -7.481 1.629 1.00 0.00 H new ATOM 0 HD2 ARG A 14 15.921 -6.771 0.649 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.371 -7.649 -0.800 1.00 0.00 H new ATOM 0 HE ARG A 14 15.373 -8.997 1.723 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.162 -10.108 1.132 1.00 0.00 H new ATOM 0 HH12 ARG A 14 17.938 -11.180 -0.255 1.00 0.00 H new ATOM 0 HH21 ARG A 14 14.760 -9.870 -1.045 1.00 0.00 H new ATOM 0 HH22 ARG A 14 16.003 -11.044 -1.491 1.00 0.00 H new ATOM 269 N ALA A 15 20.518 -5.470 -2.218 1.00 0.00 N ATOM 270 CA ALA A 15 20.958 -5.850 -3.595 1.00 0.00 C ATOM 271 C ALA A 15 22.451 -6.211 -3.550 1.00 0.00 C ATOM 272 O ALA A 15 22.911 -7.058 -4.291 1.00 0.00 O ATOM 273 CB ALA A 15 20.726 -4.660 -4.542 1.00 0.00 C ATOM 0 H ALA A 15 20.232 -4.496 -2.116 1.00 0.00 H new ATOM 0 HA ALA A 15 20.389 -6.707 -3.957 1.00 0.00 H new ATOM 0 HB1 ALA A 15 21.045 -4.929 -5.549 1.00 0.00 H new ATOM 0 HB2 ALA A 15 19.666 -4.405 -4.553 1.00 0.00 H new ATOM 0 HB3 ALA A 15 21.303 -3.802 -4.196 1.00 0.00 H new ATOM 279 N ARG A 16 23.155 -5.544 -2.665 1.00 0.00 N ATOM 280 CA ARG A 16 24.621 -5.790 -2.504 1.00 0.00 C ATOM 281 C ARG A 16 24.827 -7.193 -1.909 1.00 0.00 C ATOM 282 O ARG A 16 25.789 -7.862 -2.235 1.00 0.00 O ATOM 283 CB ARG A 16 25.211 -4.701 -1.570 1.00 0.00 C ATOM 284 CG ARG A 16 26.775 -4.639 -1.697 1.00 0.00 C ATOM 285 CD ARG A 16 27.341 -3.747 -2.905 1.00 0.00 C ATOM 286 NE ARG A 16 28.883 -3.732 -2.774 1.00 0.00 N ATOM 287 CZ ARG A 16 29.310 -3.118 -3.867 1.00 0.00 C ATOM 288 NH1 ARG A 16 29.424 -1.807 -3.880 1.00 0.00 N ATOM 289 NH2 ARG A 16 29.627 -3.838 -4.915 1.00 0.00 N ATOM 0 H ARG A 16 22.771 -4.833 -2.042 1.00 0.00 H new ATOM 0 HA ARG A 16 25.130 -5.740 -3.466 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.783 -3.730 -1.821 1.00 0.00 H new ATOM 0 HB3 ARG A 16 24.934 -4.914 -0.537 1.00 0.00 H new ATOM 0 HG2 ARG A 16 27.182 -4.252 -0.763 1.00 0.00 H new ATOM 0 HG3 ARG A 16 27.152 -5.655 -1.812 1.00 0.00 H new ATOM 0 HD2 ARG A 16 27.040 -4.164 -3.866 1.00 0.00 H new ATOM 0 HD3 ARG A 16 26.940 -2.734 -2.857 1.00 0.00 H new ATOM 0 HE ARG A 16 29.446 -4.112 -2.013 1.00 0.00 H new ATOM 0 HH11 ARG A 16 29.184 -1.266 -3.049 1.00 0.00 H new ATOM 0 HH12 ARG A 16 29.753 -1.332 -4.721 1.00 0.00 H new ATOM 0 HH21 ARG A 16 29.543 -4.854 -4.880 1.00 0.00 H new ATOM 0 HH22 ARG A 16 29.958 -3.382 -5.766 1.00 0.00 H new ATOM 303 N GLN A 17 23.913 -7.594 -1.056 1.00 0.00 N ATOM 304 CA GLN A 17 24.009 -8.945 -0.416 1.00 0.00 C ATOM 305 C GLN A 17 23.703 -10.031 -1.455 1.00 0.00 C ATOM 306 O GLN A 17 24.297 -11.093 -1.437 1.00 0.00 O ATOM 307 CB GLN A 17 22.989 -9.073 0.748 1.00 0.00 C ATOM 308 CG GLN A 17 22.981 -7.837 1.675 1.00 0.00 C ATOM 309 CD GLN A 17 24.404 -7.379 2.015 1.00 0.00 C ATOM 310 OE1 GLN A 17 24.891 -6.388 1.509 1.00 0.00 O ATOM 311 NE2 GLN A 17 25.102 -8.075 2.870 1.00 0.00 N ATOM 0 H GLN A 17 23.103 -7.042 -0.775 1.00 0.00 H new ATOM 0 HA GLN A 17 25.020 -9.067 -0.026 1.00 0.00 H new ATOM 0 HB2 GLN A 17 21.991 -9.219 0.336 1.00 0.00 H new ATOM 0 HB3 GLN A 17 23.224 -9.961 1.335 1.00 0.00 H new ATOM 0 HG2 GLN A 17 22.441 -7.022 1.192 1.00 0.00 H new ATOM 0 HG3 GLN A 17 22.445 -8.074 2.594 1.00 0.00 H new ATOM 0 HE21 GLN A 17 24.699 -8.908 3.299 1.00 0.00 H new ATOM 0 HE22 GLN A 17 26.050 -7.786 3.110 1.00 0.00 H new ATOM 320 N ARG A 18 22.780 -9.721 -2.331 1.00 0.00 N ATOM 321 CA ARG A 18 22.376 -10.679 -3.405 1.00 0.00 C ATOM 322 C ARG A 18 21.754 -9.920 -4.583 1.00 0.00 C ATOM 323 O ARG A 18 20.968 -9.009 -4.418 1.00 0.00 O ATOM 324 CB ARG A 18 21.358 -11.696 -2.824 1.00 0.00 C ATOM 325 CG ARG A 18 20.164 -10.976 -2.134 1.00 0.00 C ATOM 326 CD ARG A 18 18.844 -11.269 -2.955 1.00 0.00 C ATOM 327 NE ARG A 18 18.663 -10.266 -4.098 1.00 0.00 N ATOM 328 CZ ARG A 18 18.437 -11.004 -5.183 1.00 0.00 C ATOM 329 NH1 ARG A 18 19.385 -11.718 -5.765 1.00 0.00 N ATOM 330 NH2 ARG A 18 17.221 -10.981 -5.654 1.00 0.00 N ATOM 0 H ARG A 18 22.282 -8.831 -2.347 1.00 0.00 H new ATOM 0 HA ARG A 18 23.255 -11.213 -3.766 1.00 0.00 H new ATOM 0 HB2 ARG A 18 20.985 -12.336 -3.623 1.00 0.00 H new ATOM 0 HB3 ARG A 18 21.859 -12.343 -2.104 1.00 0.00 H new ATOM 0 HG2 ARG A 18 20.055 -11.326 -1.108 1.00 0.00 H new ATOM 0 HG3 ARG A 18 20.348 -9.903 -2.087 1.00 0.00 H new ATOM 0 HD2 ARG A 18 18.882 -12.281 -3.359 1.00 0.00 H new ATOM 0 HD3 ARG A 18 17.982 -11.224 -2.289 1.00 0.00 H new ATOM 0 HE ARG A 18 18.706 -9.249 -4.040 1.00 0.00 H new ATOM 0 HH11 ARG A 18 20.331 -11.717 -5.384 1.00 0.00 H new ATOM 0 HH12 ARG A 18 19.170 -12.270 -6.595 1.00 0.00 H new ATOM 0 HH21 ARG A 18 16.506 -10.418 -5.193 1.00 0.00 H new ATOM 0 HH22 ARG A 18 16.985 -11.526 -6.483 1.00 0.00 H new HETATM 344 N NH2 A 19 22.078 -10.266 -5.798 1.00 0.00 N TER 347 NH2 A 19