USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 228 hydrogens (19 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 10 HYP H : A 10 HYP N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 HYP C :(H bumps) USER MOD NoAdj-H: A 32 CGU HN2 : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD NoAdj-H: A 32 CGU H : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD Set 1.1: A 3 SER OG : rot -119:sc= 2.25 USER MOD Set 1.2: A 7 SER OG : rot 102:sc= 1.24 USER MOD Single : A 1 ALA N :NH3+ 137:sc= 0.0649 (180deg=0) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0551 K(o=-0.055,f=1) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.036) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.656 10.282 3.184 1.00 0.00 N ATOM 2 CA ALA A 1 8.470 8.926 2.592 1.00 0.00 C ATOM 3 C ALA A 1 9.808 8.372 2.085 1.00 0.00 C ATOM 4 O ALA A 1 10.704 9.123 1.750 1.00 0.00 O ATOM 5 CB ALA A 1 7.483 8.999 1.420 1.00 0.00 C ATOM 0 H1 ALA A 1 7.886 10.907 2.870 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.644 10.212 4.222 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.568 10.674 2.874 1.00 0.00 H new ATOM 0 HA ALA A 1 8.078 8.265 3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.352 8.005 0.992 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.522 9.370 1.776 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.873 9.673 0.658 1.00 0.00 H new ATOM 13 N CYS A 2 9.889 7.063 2.051 1.00 0.00 N ATOM 14 CA CYS A 2 11.117 6.356 1.584 1.00 0.00 C ATOM 15 C CYS A 2 10.803 5.468 0.361 1.00 0.00 C ATOM 16 O CYS A 2 9.663 5.344 -0.042 1.00 0.00 O ATOM 17 CB CYS A 2 11.639 5.494 2.738 1.00 0.00 C ATOM 18 SG CYS A 2 10.526 4.279 3.485 1.00 0.00 S ATOM 0 H CYS A 2 9.132 6.442 2.336 1.00 0.00 H new ATOM 0 HA CYS A 2 11.870 7.085 1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.519 4.960 2.380 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.973 6.166 3.528 1.00 0.00 H new ATOM 23 N SER A 3 11.843 4.881 -0.181 1.00 0.00 N ATOM 24 CA SER A 3 11.715 3.982 -1.378 1.00 0.00 C ATOM 25 C SER A 3 11.904 2.529 -0.919 1.00 0.00 C ATOM 26 O SER A 3 12.574 2.292 0.064 1.00 0.00 O ATOM 27 CB SER A 3 12.791 4.375 -2.406 1.00 0.00 C ATOM 28 OG SER A 3 12.603 3.498 -3.505 1.00 0.00 O ATOM 0 H SER A 3 12.798 4.988 0.162 1.00 0.00 H new ATOM 0 HA SER A 3 10.733 4.082 -1.841 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.681 5.416 -2.711 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.792 4.270 -1.987 1.00 0.00 H new ATOM 0 HG SER A 3 13.413 2.963 -3.639 1.00 0.00 H new ATOM 34 N GLY A 4 11.319 1.611 -1.646 1.00 0.00 N ATOM 35 CA GLY A 4 11.430 0.162 -1.291 1.00 0.00 C ATOM 36 C GLY A 4 12.507 -0.526 -2.125 1.00 0.00 C ATOM 37 O GLY A 4 13.123 0.095 -2.971 1.00 0.00 O ATOM 0 H GLY A 4 10.763 1.805 -2.479 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.666 0.061 -0.232 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.471 -0.330 -1.452 1.00 0.00 H new ATOM 41 N ARG A 5 12.689 -1.795 -1.852 1.00 0.00 N ATOM 42 CA ARG A 5 13.709 -2.605 -2.583 1.00 0.00 C ATOM 43 C ARG A 5 13.172 -2.959 -3.982 1.00 0.00 C ATOM 44 O ARG A 5 12.723 -4.061 -4.232 1.00 0.00 O ATOM 45 CB ARG A 5 14.001 -3.880 -1.766 1.00 0.00 C ATOM 46 CG ARG A 5 15.222 -4.606 -2.382 1.00 0.00 C ATOM 47 CD ARG A 5 15.703 -5.712 -1.433 1.00 0.00 C ATOM 48 NE ARG A 5 14.551 -6.619 -1.149 1.00 0.00 N ATOM 49 CZ ARG A 5 14.296 -7.622 -1.946 1.00 0.00 C ATOM 50 NH1 ARG A 5 13.603 -7.412 -3.033 1.00 0.00 N ATOM 51 NH2 ARG A 5 14.746 -8.804 -1.628 1.00 0.00 N ATOM 0 H ARG A 5 12.166 -2.309 -1.143 1.00 0.00 H new ATOM 0 HA ARG A 5 14.633 -2.040 -2.704 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.201 -3.623 -0.726 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.131 -4.537 -1.770 1.00 0.00 H new ATOM 0 HG2 ARG A 5 14.953 -5.034 -3.347 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.027 -3.894 -2.563 1.00 0.00 H new ATOM 0 HD2 ARG A 5 16.523 -6.270 -1.885 1.00 0.00 H new ATOM 0 HD3 ARG A 5 16.083 -5.280 -0.507 1.00 0.00 H new ATOM 0 HE ARG A 5 13.963 -6.455 -0.332 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.268 -6.474 -3.251 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.397 -8.186 -3.664 1.00 0.00 H new ATOM 0 HH21 ARG A 5 15.285 -8.931 -0.772 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.559 -9.601 -2.236 1.00 0.00 H new ATOM 65 N GLY A 6 13.252 -1.976 -4.838 1.00 0.00 N ATOM 66 CA GLY A 6 12.784 -2.109 -6.248 1.00 0.00 C ATOM 67 C GLY A 6 12.700 -0.724 -6.901 1.00 0.00 C ATOM 68 O GLY A 6 12.323 -0.609 -8.052 1.00 0.00 O ATOM 0 H GLY A 6 13.634 -1.058 -4.610 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.469 -2.745 -6.809 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.807 -2.592 -6.272 1.00 0.00 H new ATOM 72 N SER A 7 13.053 0.284 -6.141 1.00 0.00 N ATOM 73 CA SER A 7 13.027 1.695 -6.637 1.00 0.00 C ATOM 74 C SER A 7 14.193 2.466 -6.008 1.00 0.00 C ATOM 75 O SER A 7 14.522 2.262 -4.856 1.00 0.00 O ATOM 76 CB SER A 7 11.683 2.359 -6.248 1.00 0.00 C ATOM 77 OG SER A 7 11.318 1.792 -4.996 1.00 0.00 O ATOM 0 H SER A 7 13.365 0.185 -5.175 1.00 0.00 H new ATOM 0 HA SER A 7 13.125 1.708 -7.723 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.789 3.441 -6.171 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.919 2.167 -7.002 1.00 0.00 H new ATOM 0 HG SER A 7 11.527 2.425 -4.277 1.00 0.00 H new ATOM 83 N ARG A 8 14.778 3.328 -6.799 1.00 0.00 N ATOM 84 CA ARG A 8 15.932 4.168 -6.360 1.00 0.00 C ATOM 85 C ARG A 8 15.535 5.261 -5.360 1.00 0.00 C ATOM 86 O ARG A 8 14.439 5.270 -4.834 1.00 0.00 O ATOM 87 CB ARG A 8 16.560 4.794 -7.625 1.00 0.00 C ATOM 88 CG ARG A 8 15.651 5.888 -8.257 1.00 0.00 C ATOM 89 CD ARG A 8 14.417 5.287 -8.979 1.00 0.00 C ATOM 90 NE ARG A 8 13.274 5.189 -8.012 1.00 0.00 N ATOM 91 CZ ARG A 8 12.580 6.241 -7.665 1.00 0.00 C ATOM 92 NH1 ARG A 8 12.244 7.128 -8.564 1.00 0.00 N ATOM 93 NH2 ARG A 8 12.239 6.367 -6.411 1.00 0.00 N ATOM 0 H ARG A 8 14.492 3.489 -7.765 1.00 0.00 H new ATOM 0 HA ARG A 8 16.646 3.534 -5.834 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.526 5.230 -7.370 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.747 4.011 -8.360 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.315 6.572 -7.478 1.00 0.00 H new ATOM 0 HG3 ARG A 8 16.234 6.475 -8.967 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.138 5.912 -9.827 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.658 4.301 -9.375 1.00 0.00 H new ATOM 0 HE ARG A 8 13.033 4.280 -7.616 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.523 6.999 -9.537 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.702 7.949 -8.293 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.514 5.656 -5.734 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.697 7.177 -6.109 1.00 0.00 H new ATOM 107 N CYS A 9 16.473 6.150 -5.148 1.00 0.00 N ATOM 108 CA CYS A 9 16.292 7.292 -4.217 1.00 0.00 C ATOM 109 C CYS A 9 16.499 8.632 -4.966 1.00 0.00 C ATOM 110 O CYS A 9 17.256 8.678 -5.917 1.00 0.00 O ATOM 111 CB CYS A 9 17.312 7.164 -3.078 1.00 0.00 C ATOM 112 SG CYS A 9 19.018 7.660 -3.425 1.00 0.00 S ATOM 0 H CYS A 9 17.386 6.124 -5.601 1.00 0.00 H new ATOM 0 HA CYS A 9 15.280 7.278 -3.812 1.00 0.00 H new ATOM 0 HB2 CYS A 9 16.953 7.758 -2.237 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.324 6.124 -2.752 1.00 0.00 H new HETATM 117 N HYP A 10 15.828 9.679 -4.528 1.00 0.00 N HETATM 118 CA HYP A 10 14.774 9.613 -3.484 1.00 0.00 C HETATM 119 C HYP A 10 13.470 9.016 -4.077 1.00 0.00 C HETATM 120 O HYP A 10 13.386 8.841 -5.277 1.00 0.00 O HETATM 121 CB HYP A 10 14.583 11.047 -2.989 1.00 0.00 C HETATM 122 CG HYP A 10 15.363 11.956 -3.992 1.00 0.00 C HETATM 123 CD HYP A 10 16.064 11.057 -5.029 1.00 0.00 C HETATM 124 OD1 HYP A 10 16.418 12.529 -3.230 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.129 11.280 -5.096 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.646 11.196 -6.026 1.00 0.00 H new HETATM 0 HG HYP A 10 14.702 12.678 -4.471 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.954 13.116 -3.803 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.526 11.313 -2.962 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.967 11.165 -1.976 1.00 0.00 H new HETATM 0 HA HYP A 10 15.052 8.962 -2.655 1.00 0.00 H new HETATM 132 N HYP A 11 12.492 8.719 -3.243 1.00 0.00 N HETATM 133 CA HYP A 11 12.525 8.955 -1.770 1.00 0.00 C HETATM 134 C HYP A 11 13.637 8.106 -1.147 1.00 0.00 C HETATM 135 O HYP A 11 13.795 6.964 -1.530 1.00 0.00 O HETATM 136 CB HYP A 11 11.131 8.580 -1.261 1.00 0.00 C HETATM 137 CG HYP A 11 10.368 7.937 -2.451 1.00 0.00 C HETATM 138 CD HYP A 11 11.229 8.091 -3.717 1.00 0.00 C HETATM 139 OD1 HYP A 11 9.232 8.763 -2.665 1.00 0.00 O HETATM 0 HD23 HYP A 11 10.732 8.714 -4.460 1.00 0.00 H new HETATM 0 HD22 HYP A 11 11.419 7.126 -4.186 1.00 0.00 H new HETATM 0 HG HYP A 11 10.128 6.892 -2.253 1.00 0.00 H new HETATM 0 HD1 HYP A 11 8.705 8.408 -3.411 1.00 0.00 H new HETATM 0 HB3 HYP A 11 11.201 7.883 -0.426 1.00 0.00 H new HETATM 0 HB2 HYP A 11 10.604 9.462 -0.897 1.00 0.00 H new HETATM 0 HA HYP A 11 12.748 9.988 -1.503 1.00 0.00 H new ATOM 147 N GLN A 12 14.373 8.683 -0.223 1.00 0.00 N ATOM 148 CA GLN A 12 15.497 7.951 0.458 1.00 0.00 C ATOM 149 C GLN A 12 15.082 6.507 0.740 1.00 0.00 C ATOM 150 O GLN A 12 14.022 6.290 1.286 1.00 0.00 O ATOM 151 CB GLN A 12 15.846 8.677 1.782 1.00 0.00 C ATOM 152 CG GLN A 12 14.594 8.833 2.692 1.00 0.00 C ATOM 153 CD GLN A 12 14.741 7.961 3.947 1.00 0.00 C ATOM 154 OE1 GLN A 12 14.524 6.766 3.922 1.00 0.00 O ATOM 155 NE2 GLN A 12 15.106 8.521 5.067 1.00 0.00 N ATOM 0 H GLN A 12 14.242 9.644 0.093 1.00 0.00 H new ATOM 0 HA GLN A 12 16.374 7.939 -0.190 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.616 8.118 2.313 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.262 9.660 1.561 1.00 0.00 H new ATOM 0 HG2 GLN A 12 14.471 9.878 2.978 1.00 0.00 H new ATOM 0 HG3 GLN A 12 13.698 8.545 2.143 1.00 0.00 H new ATOM 0 HE21 GLN A 12 15.291 9.524 5.099 1.00 0.00 H new ATOM 0 HE22 GLN A 12 15.207 7.956 5.910 1.00 0.00 H new ATOM 164 N CYS A 13 15.892 5.553 0.367 1.00 0.00 N ATOM 165 CA CYS A 13 15.499 4.135 0.629 1.00 0.00 C ATOM 166 C CYS A 13 15.202 3.918 2.115 1.00 0.00 C ATOM 167 O CYS A 13 15.900 4.410 2.981 1.00 0.00 O ATOM 168 CB CYS A 13 16.620 3.202 0.187 1.00 0.00 C ATOM 169 SG CYS A 13 17.634 3.701 -1.226 1.00 0.00 S ATOM 0 H CYS A 13 16.790 5.687 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 13 14.595 3.916 0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.284 3.052 1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.176 2.234 -0.046 1.00 0.00 H new ATOM 174 N CYS A 14 14.150 3.175 2.335 1.00 0.00 N ATOM 175 CA CYS A 14 13.683 2.846 3.711 1.00 0.00 C ATOM 176 C CYS A 14 14.769 2.163 4.549 1.00 0.00 C ATOM 177 O CYS A 14 15.806 1.786 4.038 1.00 0.00 O ATOM 178 CB CYS A 14 12.447 1.941 3.579 1.00 0.00 C ATOM 179 SG CYS A 14 11.074 2.561 2.573 1.00 0.00 S ATOM 0 H CYS A 14 13.579 2.771 1.593 1.00 0.00 H new ATOM 0 HA CYS A 14 13.435 3.769 4.236 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.769 0.987 3.161 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.068 1.738 4.581 1.00 0.00 H new ATOM 184 N MET A 15 14.484 2.030 5.820 1.00 0.00 N ATOM 185 CA MET A 15 15.442 1.386 6.764 1.00 0.00 C ATOM 186 C MET A 15 15.875 0.003 6.260 1.00 0.00 C ATOM 187 O MET A 15 15.055 -0.810 5.878 1.00 0.00 O ATOM 188 CB MET A 15 14.759 1.270 8.143 1.00 0.00 C ATOM 189 CG MET A 15 15.785 0.860 9.219 1.00 0.00 C ATOM 190 SD MET A 15 17.248 1.907 9.430 1.00 0.00 S ATOM 191 CE MET A 15 16.563 3.070 10.638 1.00 0.00 C ATOM 0 H MET A 15 13.614 2.346 6.248 1.00 0.00 H new ATOM 0 HA MET A 15 16.342 1.996 6.840 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.303 2.223 8.411 1.00 0.00 H new ATOM 0 HB3 MET A 15 13.956 0.534 8.098 1.00 0.00 H new ATOM 0 HG2 MET A 15 15.266 0.812 10.176 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.125 -0.150 8.990 1.00 0.00 H new ATOM 0 HE1 MET A 15 17.320 3.808 10.902 1.00 0.00 H new ATOM 0 HE2 MET A 15 15.699 3.575 10.207 1.00 0.00 H new ATOM 0 HE3 MET A 15 16.257 2.527 11.533 1.00 0.00 H new ATOM 201 N GLY A 16 17.168 -0.198 6.279 1.00 0.00 N ATOM 202 CA GLY A 16 17.773 -1.477 5.828 1.00 0.00 C ATOM 203 C GLY A 16 18.307 -1.345 4.402 1.00 0.00 C ATOM 204 O GLY A 16 19.251 -2.020 4.047 1.00 0.00 O ATOM 0 H GLY A 16 17.845 0.495 6.599 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.583 -1.760 6.501 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.029 -2.273 5.872 1.00 0.00 H new ATOM 208 N LEU A 17 17.692 -0.484 3.627 1.00 0.00 N ATOM 209 CA LEU A 17 18.133 -0.280 2.218 1.00 0.00 C ATOM 210 C LEU A 17 19.176 0.831 2.062 1.00 0.00 C ATOM 211 O LEU A 17 19.418 1.632 2.944 1.00 0.00 O ATOM 212 CB LEU A 17 16.926 0.081 1.317 1.00 0.00 C ATOM 213 CG LEU A 17 16.134 -1.187 0.902 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.712 -1.135 1.476 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.032 -1.275 -0.629 1.00 0.00 C ATOM 0 H LEU A 17 16.898 0.088 3.916 1.00 0.00 H new ATOM 0 HA LEU A 17 18.586 -1.224 1.917 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.266 0.767 1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.277 0.601 0.426 1.00 0.00 H new ATOM 0 HG LEU A 17 16.663 -2.057 1.291 1.00 0.00 H new ATOM 0 HD11 LEU A 17 14.166 -2.030 1.178 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.760 -1.085 2.564 1.00 0.00 H new ATOM 0 HD13 LEU A 17 14.198 -0.253 1.095 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.474 -2.169 -0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.517 -0.393 -1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 17 17.033 -1.325 -1.058 1.00 0.00 H new ATOM 227 N ARG A 18 19.746 0.794 0.889 1.00 0.00 N ATOM 228 CA ARG A 18 20.795 1.741 0.427 1.00 0.00 C ATOM 229 C ARG A 18 20.489 2.028 -1.042 1.00 0.00 C ATOM 230 O ARG A 18 19.961 1.185 -1.741 1.00 0.00 O ATOM 231 CB ARG A 18 22.176 1.098 0.544 1.00 0.00 C ATOM 232 CG ARG A 18 22.094 -0.411 0.261 1.00 0.00 C ATOM 233 CD ARG A 18 23.478 -0.947 -0.135 1.00 0.00 C ATOM 234 NE ARG A 18 23.348 -2.415 -0.371 1.00 0.00 N ATOM 235 CZ ARG A 18 24.334 -3.112 -0.873 1.00 0.00 C ATOM 236 NH1 ARG A 18 25.570 -2.753 -0.649 1.00 0.00 N ATOM 237 NH2 ARG A 18 24.043 -4.159 -1.591 1.00 0.00 N ATOM 0 H ARG A 18 19.506 0.094 0.187 1.00 0.00 H new ATOM 0 HA ARG A 18 20.797 2.651 1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.863 1.569 -0.159 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.578 1.265 1.543 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.731 -0.936 1.145 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.379 -0.601 -0.539 1.00 0.00 H new ATOM 0 HD2 ARG A 18 23.839 -0.446 -1.033 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.204 -0.750 0.654 1.00 0.00 H new ATOM 0 HE ARG A 18 22.473 -2.884 -0.136 1.00 0.00 H new ATOM 0 HH11 ARG A 18 25.767 -1.928 -0.082 1.00 0.00 H new ATOM 0 HH12 ARG A 18 26.338 -3.297 -1.041 1.00 0.00 H new ATOM 0 HH21 ARG A 18 23.068 -4.415 -1.748 1.00 0.00 H new ATOM 0 HH22 ARG A 18 24.790 -4.723 -1.996 1.00 0.00 H new ATOM 251 N CYS A 19 20.845 3.212 -1.452 1.00 0.00 N ATOM 252 CA CYS A 19 20.608 3.650 -2.866 1.00 0.00 C ATOM 253 C CYS A 19 21.604 3.015 -3.861 1.00 0.00 C ATOM 254 O CYS A 19 22.710 3.495 -4.019 1.00 0.00 O ATOM 255 CB CYS A 19 20.712 5.192 -2.911 1.00 0.00 C ATOM 256 SG CYS A 19 19.906 6.059 -4.281 1.00 0.00 S ATOM 0 H CYS A 19 21.298 3.910 -0.862 1.00 0.00 H new ATOM 0 HA CYS A 19 19.617 3.315 -3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.299 5.582 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.770 5.455 -2.926 1.00 0.00 H new ATOM 261 N GLY A 20 21.182 1.947 -4.500 1.00 0.00 N ATOM 262 CA GLY A 20 22.058 1.249 -5.492 1.00 0.00 C ATOM 263 C GLY A 20 22.178 2.084 -6.769 1.00 0.00 C ATOM 264 O GLY A 20 21.362 1.958 -7.662 1.00 0.00 O ATOM 0 H GLY A 20 20.261 1.528 -4.374 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.046 1.083 -5.063 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.644 0.268 -5.727 1.00 0.00 H new ATOM 268 N ARG A 21 23.196 2.906 -6.788 1.00 0.00 N ATOM 269 CA ARG A 21 23.482 3.805 -7.947 1.00 0.00 C ATOM 270 C ARG A 21 23.709 3.043 -9.264 1.00 0.00 C ATOM 271 O ARG A 21 23.588 3.617 -10.330 1.00 0.00 O ATOM 272 CB ARG A 21 24.733 4.653 -7.616 1.00 0.00 C ATOM 273 CG ARG A 21 25.843 3.776 -6.978 1.00 0.00 C ATOM 274 CD ARG A 21 27.216 4.434 -7.191 1.00 0.00 C ATOM 275 NE ARG A 21 27.720 4.031 -8.538 1.00 0.00 N ATOM 276 CZ ARG A 21 29.005 3.924 -8.745 1.00 0.00 C ATOM 277 NH1 ARG A 21 29.633 2.878 -8.286 1.00 0.00 N ATOM 278 NH2 ARG A 21 29.617 4.868 -9.405 1.00 0.00 N ATOM 0 H ARG A 21 23.863 2.993 -6.021 1.00 0.00 H new ATOM 0 HA ARG A 21 22.605 4.434 -8.100 1.00 0.00 H new ATOM 0 HB2 ARG A 21 25.111 5.121 -8.525 1.00 0.00 H new ATOM 0 HB3 ARG A 21 24.462 5.457 -6.932 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.652 3.650 -5.912 1.00 0.00 H new ATOM 0 HG3 ARG A 21 25.834 2.781 -7.423 1.00 0.00 H new ATOM 0 HD2 ARG A 21 27.133 5.519 -7.125 1.00 0.00 H new ATOM 0 HD3 ARG A 21 27.913 4.120 -6.414 1.00 0.00 H new ATOM 0 HE ARG A 21 27.062 3.840 -9.294 1.00 0.00 H new ATOM 0 HH11 ARG A 21 29.121 2.159 -7.774 1.00 0.00 H new ATOM 0 HH12 ARG A 21 30.637 2.778 -8.438 1.00 0.00 H new ATOM 0 HH21 ARG A 21 29.092 5.672 -9.749 1.00 0.00 H new ATOM 0 HH22 ARG A 21 30.620 4.802 -9.577 1.00 0.00 H new ATOM 292 N GLY A 22 24.031 1.777 -9.150 1.00 0.00 N ATOM 293 CA GLY A 22 24.272 0.935 -10.364 1.00 0.00 C ATOM 294 C GLY A 22 23.010 0.910 -11.235 1.00 0.00 C ATOM 295 O GLY A 22 21.914 0.831 -10.716 1.00 0.00 O ATOM 0 H GLY A 22 24.138 1.288 -8.262 1.00 0.00 H new ATOM 0 HA2 GLY A 22 25.111 1.334 -10.934 1.00 0.00 H new ATOM 0 HA3 GLY A 22 24.541 -0.079 -10.068 1.00 0.00 H new ATOM 299 N ASN A 23 23.206 0.977 -12.528 1.00 0.00 N ATOM 300 CA ASN A 23 22.051 0.964 -13.476 1.00 0.00 C ATOM 301 C ASN A 23 21.533 -0.477 -13.688 1.00 0.00 C ATOM 302 O ASN A 23 22.338 -1.374 -13.846 1.00 0.00 O ATOM 303 CB ASN A 23 22.517 1.568 -14.808 1.00 0.00 C ATOM 304 CG ASN A 23 22.469 3.099 -14.699 1.00 0.00 C ATOM 305 OD1 ASN A 23 23.233 3.705 -13.975 1.00 0.00 O ATOM 306 ND2 ASN A 23 21.588 3.758 -15.401 1.00 0.00 N ATOM 0 H ASN A 23 24.123 1.041 -12.970 1.00 0.00 H new ATOM 0 HA ASN A 23 21.230 1.551 -13.066 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.530 1.237 -15.039 1.00 0.00 H new ATOM 0 HB3 ASN A 23 21.877 1.227 -15.622 1.00 0.00 H new ATOM 0 HD21 ASN A 23 21.544 4.775 -15.339 1.00 0.00 H new ATOM 0 HD22 ASN A 23 20.943 3.256 -16.011 1.00 0.00 H new ATOM 313 N PRO A 24 20.228 -0.678 -13.690 1.00 0.00 N ATOM 314 CA PRO A 24 19.192 0.373 -13.479 1.00 0.00 C ATOM 315 C PRO A 24 19.207 0.874 -12.027 1.00 0.00 C ATOM 316 O PRO A 24 19.157 0.083 -11.104 1.00 0.00 O ATOM 317 CB PRO A 24 17.860 -0.274 -13.846 1.00 0.00 C ATOM 318 CG PRO A 24 18.112 -1.808 -13.902 1.00 0.00 C ATOM 319 CD PRO A 24 19.642 -2.027 -13.913 1.00 0.00 C ATOM 0 HA PRO A 24 19.376 1.253 -14.096 1.00 0.00 H new ATOM 0 HB2 PRO A 24 17.096 -0.034 -13.107 1.00 0.00 H new ATOM 0 HB3 PRO A 24 17.502 0.095 -14.807 1.00 0.00 H new ATOM 0 HG2 PRO A 24 17.660 -2.302 -13.042 1.00 0.00 H new ATOM 0 HG3 PRO A 24 17.656 -2.239 -14.793 1.00 0.00 H new ATOM 0 HD2 PRO A 24 19.946 -2.723 -13.131 1.00 0.00 H new ATOM 0 HD3 PRO A 24 19.973 -2.449 -14.862 1.00 0.00 H new ATOM 327 N GLN A 25 19.277 2.175 -11.883 1.00 0.00 N ATOM 328 CA GLN A 25 19.299 2.815 -10.531 1.00 0.00 C ATOM 329 C GLN A 25 18.105 2.323 -9.710 1.00 0.00 C ATOM 330 O GLN A 25 16.968 2.513 -10.097 1.00 0.00 O ATOM 331 CB GLN A 25 19.237 4.340 -10.708 1.00 0.00 C ATOM 332 CG GLN A 25 20.556 4.831 -11.334 1.00 0.00 C ATOM 333 CD GLN A 25 20.404 6.307 -11.713 1.00 0.00 C ATOM 334 OE1 GLN A 25 20.825 7.194 -10.998 1.00 0.00 O ATOM 335 NE2 GLN A 25 19.806 6.611 -12.833 1.00 0.00 N ATOM 0 H GLN A 25 19.321 2.833 -12.661 1.00 0.00 H new ATOM 0 HA GLN A 25 20.214 2.549 -10.002 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.395 4.610 -11.346 1.00 0.00 H new ATOM 0 HB3 GLN A 25 19.075 4.824 -9.745 1.00 0.00 H new ATOM 0 HG2 GLN A 25 21.378 4.705 -10.629 1.00 0.00 H new ATOM 0 HG3 GLN A 25 20.799 4.238 -12.216 1.00 0.00 H new ATOM 0 HE21 GLN A 25 19.450 5.871 -13.438 1.00 0.00 H new ATOM 0 HE22 GLN A 25 19.695 7.588 -13.103 1.00 0.00 H new ATOM 344 N LYS A 26 18.422 1.700 -8.604 1.00 0.00 N ATOM 345 CA LYS A 26 17.373 1.152 -7.687 1.00 0.00 C ATOM 346 C LYS A 26 17.951 0.913 -6.287 1.00 0.00 C ATOM 347 O LYS A 26 19.134 0.663 -6.160 1.00 0.00 O ATOM 348 CB LYS A 26 16.844 -0.177 -8.278 1.00 0.00 C ATOM 349 CG LYS A 26 15.451 0.045 -8.908 1.00 0.00 C ATOM 350 CD LYS A 26 15.282 -0.798 -10.189 1.00 0.00 C ATOM 351 CE LYS A 26 15.100 -2.285 -9.833 1.00 0.00 C ATOM 352 NZ LYS A 26 15.282 -3.111 -11.059 1.00 0.00 N ATOM 0 H LYS A 26 19.380 1.545 -8.291 1.00 0.00 H new ATOM 0 HA LYS A 26 16.558 1.870 -7.597 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.538 -0.552 -9.031 1.00 0.00 H new ATOM 0 HB3 LYS A 26 16.783 -0.934 -7.496 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.676 -0.221 -8.189 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.319 1.101 -9.143 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.419 -0.444 -10.753 1.00 0.00 H new ATOM 0 HD3 LYS A 26 16.155 -0.675 -10.831 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.822 -2.579 -9.072 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.108 -2.451 -9.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.160 -4.116 -10.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 14.576 -2.835 -11.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.237 -2.959 -11.441 1.00 0.00 H new ATOM 366 N CYS A 27 17.119 0.992 -5.272 1.00 0.00 N ATOM 367 CA CYS A 27 17.625 0.760 -3.896 1.00 0.00 C ATOM 368 C CYS A 27 17.664 -0.750 -3.678 1.00 0.00 C ATOM 369 O CYS A 27 16.856 -1.483 -4.217 1.00 0.00 O ATOM 370 CB CYS A 27 16.698 1.370 -2.837 1.00 0.00 C ATOM 371 SG CYS A 27 16.472 3.164 -2.790 1.00 0.00 S ATOM 0 H CYS A 27 16.124 1.205 -5.344 1.00 0.00 H new ATOM 0 HA CYS A 27 18.606 1.224 -3.796 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.714 0.919 -2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.068 1.060 -1.860 1.00 0.00 H new ATOM 376 N ILE A 28 18.613 -1.156 -2.885 1.00 0.00 N ATOM 377 CA ILE A 28 18.795 -2.592 -2.561 1.00 0.00 C ATOM 378 C ILE A 28 18.996 -2.636 -1.052 1.00 0.00 C ATOM 379 O ILE A 28 18.920 -1.615 -0.402 1.00 0.00 O ATOM 380 CB ILE A 28 20.035 -3.124 -3.296 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.304 -2.385 -2.793 1.00 0.00 C ATOM 382 CG2 ILE A 28 19.856 -3.017 -4.834 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.565 -1.041 -3.472 1.00 0.00 C ATOM 0 H ILE A 28 19.286 -0.534 -2.437 1.00 0.00 H new ATOM 0 HA ILE A 28 17.948 -3.207 -2.866 1.00 0.00 H new ATOM 0 HB ILE A 28 20.160 -4.183 -3.072 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.213 -2.224 -1.719 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.169 -3.030 -2.947 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.747 -3.400 -5.332 1.00 0.00 H new ATOM 0 HG22 ILE A 28 18.989 -3.602 -5.141 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.706 -1.974 -5.111 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.470 -0.595 -3.060 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.691 -1.193 -4.544 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.720 -0.375 -3.297 1.00 0.00 H new ATOM 395 N GLY A 29 19.266 -3.798 -0.536 1.00 0.00 N ATOM 396 CA GLY A 29 19.469 -3.932 0.930 1.00 0.00 C ATOM 397 C GLY A 29 20.957 -3.928 1.287 1.00 0.00 C ATOM 398 O GLY A 29 21.751 -4.613 0.672 1.00 0.00 O ATOM 0 H GLY A 29 19.355 -4.664 -1.067 1.00 0.00 H new ATOM 0 HA2 GLY A 29 18.967 -3.113 1.445 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.011 -4.857 1.280 1.00 0.00 H new ATOM 402 N ALA A 30 21.268 -3.146 2.287 1.00 0.00 N ATOM 403 CA ALA A 30 22.672 -3.005 2.785 1.00 0.00 C ATOM 404 C ALA A 30 22.935 -4.167 3.743 1.00 0.00 C ATOM 405 O ALA A 30 23.955 -4.825 3.678 1.00 0.00 O ATOM 406 CB ALA A 30 22.815 -1.661 3.522 1.00 0.00 C ATOM 0 H ALA A 30 20.587 -2.582 2.795 1.00 0.00 H new ATOM 0 HA ALA A 30 23.388 -3.025 1.963 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.836 -1.553 3.887 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.586 -0.844 2.837 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.124 -1.633 4.364 1.00 0.00 H new ATOM 412 N HIS A 31 21.970 -4.358 4.606 1.00 0.00 N ATOM 413 CA HIS A 31 22.027 -5.441 5.631 1.00 0.00 C ATOM 414 C HIS A 31 20.875 -6.410 5.335 1.00 0.00 C ATOM 415 O HIS A 31 19.927 -6.534 6.086 1.00 0.00 O ATOM 416 CB HIS A 31 21.888 -4.787 7.022 1.00 0.00 C ATOM 417 CG HIS A 31 22.198 -5.834 8.094 1.00 0.00 C ATOM 418 ND1 HIS A 31 23.368 -6.323 8.335 1.00 0.00 N ATOM 419 CD2 HIS A 31 21.367 -6.469 9.001 1.00 0.00 C ATOM 420 CE1 HIS A 31 23.291 -7.184 9.298 1.00 0.00 C ATOM 421 NE2 HIS A 31 22.065 -7.307 9.743 1.00 0.00 N ATOM 0 H HIS A 31 21.122 -3.792 4.642 1.00 0.00 H new ATOM 0 HA HIS A 31 22.966 -5.994 5.608 1.00 0.00 H new ATOM 0 HB2 HIS A 31 22.571 -3.942 7.111 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.879 -4.397 7.156 1.00 0.00 H new ATOM 0 HD2 HIS A 31 20.303 -6.303 9.088 1.00 0.00 H new ATOM 0 HE1 HIS A 31 24.135 -7.734 9.687 1.00 0.00 H new ATOM 0 HE2 HIS A 31 21.728 -7.912 10.492 1.00 0.00 H new HETATM 429 N CGU A 32 21.014 -7.072 4.214 1.00 0.00 N HETATM 430 CA CGU A 32 20.001 -8.056 3.753 1.00 0.00 C HETATM 431 C CGU A 32 20.663 -9.441 3.786 1.00 0.00 C HETATM 432 O CGU A 32 21.259 -9.828 4.772 1.00 0.00 O HETATM 433 CB CGU A 32 19.558 -7.591 2.322 1.00 0.00 C HETATM 434 CG CGU A 32 18.072 -7.971 1.990 1.00 0.00 C HETATM 435 CD1 CGU A 32 17.823 -9.479 2.237 1.00 0.00 C HETATM 436 CD2 CGU A 32 17.157 -6.907 2.645 1.00 0.00 C HETATM 437 OE11 CGU A 32 18.021 -10.228 1.294 1.00 0.00 O HETATM 438 OE21 CGU A 32 16.706 -6.046 1.907 1.00 0.00 O HETATM 0 HG CGU A 32 17.812 -7.911 0.933 1.00 0.00 H new HETATM 0 HB3 CGU A 32 19.678 -6.510 2.243 1.00 0.00 H new HETATM 0 HB2 CGU A 32 20.217 -8.040 1.579 1.00 0.00 H new HETATM 0 HA CGU A 32 19.109 -8.117 4.376 1.00 0.00 H new ATOM 444 N ASP A 33 20.524 -10.130 2.695 1.00 0.00 N ATOM 445 CA ASP A 33 21.090 -11.498 2.521 1.00 0.00 C ATOM 446 C ASP A 33 21.132 -11.836 1.024 1.00 0.00 C ATOM 447 O ASP A 33 20.943 -12.968 0.620 1.00 0.00 O ATOM 448 CB ASP A 33 20.193 -12.496 3.296 1.00 0.00 C ATOM 449 CG ASP A 33 21.027 -13.727 3.688 1.00 0.00 C ATOM 450 OD1 ASP A 33 21.668 -13.638 4.723 1.00 0.00 O ATOM 451 OD2 ASP A 33 20.978 -14.685 2.933 1.00 0.00 O ATOM 0 H ASP A 33 20.019 -9.787 1.878 1.00 0.00 H new ATOM 0 HA ASP A 33 22.106 -11.556 2.912 1.00 0.00 H new ATOM 0 HB2 ASP A 33 19.785 -12.020 4.187 1.00 0.00 H new ATOM 0 HB3 ASP A 33 19.346 -12.797 2.679 1.00 0.00 H new ATOM 456 N VAL A 34 21.385 -10.817 0.245 1.00 0.00 N ATOM 457 CA VAL A 34 21.460 -10.979 -1.241 1.00 0.00 C ATOM 458 C VAL A 34 22.922 -11.246 -1.646 1.00 0.00 C ATOM 459 O VAL A 34 23.768 -10.509 -1.162 1.00 0.00 O ATOM 460 CB VAL A 34 20.935 -9.682 -1.923 1.00 0.00 C ATOM 461 CG1 VAL A 34 20.876 -9.889 -3.454 1.00 0.00 C ATOM 462 CG2 VAL A 34 19.515 -9.360 -1.408 1.00 0.00 C ATOM 463 OXT VAL A 34 23.112 -12.172 -2.416 1.00 0.00 O ATOM 0 H VAL A 34 21.545 -9.866 0.578 1.00 0.00 H new ATOM 0 HA VAL A 34 20.845 -11.820 -1.561 1.00 0.00 H new ATOM 0 HB VAL A 34 21.608 -8.858 -1.686 1.00 0.00 H new ATOM 0 HG11 VAL A 34 20.508 -8.980 -3.930 1.00 0.00 H new ATOM 0 HG12 VAL A 34 21.874 -10.117 -3.829 1.00 0.00 H new ATOM 0 HG13 VAL A 34 20.204 -10.716 -3.684 1.00 0.00 H new ATOM 0 HG21 VAL A 34 19.151 -8.451 -1.888 1.00 0.00 H new ATOM 0 HG22 VAL A 34 18.846 -10.188 -1.644 1.00 0.00 H new ATOM 0 HG23 VAL A 34 19.544 -9.213 -0.328 1.00 0.00 H new TER 473 VAL A 34