USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 206 hydrogens (14 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 Single : A 1 SER N :NH3+ 141:sc= 0.0243 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc=0.000315 USER MOD Single : A 3 SER OG : rot -171:sc= -0.26 USER MOD Single : A 7 SER OG : rot 93:sc= 0.0499 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.186 USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 179:sc= 0 (180deg=-0.00156) USER MOD Single : A 18 MET CE :methyl -164:sc=-0.00413 (180deg=-0.519) USER MOD Single : A 20 SER OG : rot 180:sc= -3.08! USER MOD Single : A 23 LYS NZ :NH3+ -108:sc= 0.3 (180deg=0) USER MOD Single : A 26 SER OG : rot 170:sc= 0.611 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.931 3.858 18.429 1.00 0.00 N ATOM 2 CA SER A 1 -11.441 3.369 17.110 1.00 0.00 C ATOM 3 C SER A 1 -10.743 2.017 17.294 1.00 0.00 C ATOM 4 O SER A 1 -10.038 1.810 18.264 1.00 0.00 O ATOM 5 CB SER A 1 -10.440 4.368 16.509 1.00 0.00 C ATOM 6 OG SER A 1 -11.221 5.529 16.267 1.00 0.00 O ATOM 0 H1 SER A 1 -11.788 4.886 18.493 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.944 3.643 18.524 1.00 0.00 H new ATOM 0 H3 SER A 1 -11.404 3.387 19.192 1.00 0.00 H new ATOM 0 HA SER A 1 -12.292 3.264 16.438 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.620 4.574 17.196 1.00 0.00 H new ATOM 0 HB3 SER A 1 -9.997 3.986 15.590 1.00 0.00 H new ATOM 0 HG SER A 1 -10.655 6.229 15.880 1.00 0.00 H new ATOM 14 N CYS A 2 -10.966 1.138 16.348 1.00 0.00 N ATOM 15 CA CYS A 2 -10.349 -0.225 16.395 1.00 0.00 C ATOM 16 C CYS A 2 -10.246 -0.806 14.983 1.00 0.00 C ATOM 17 O CYS A 2 -11.036 -0.484 14.116 1.00 0.00 O ATOM 18 CB CYS A 2 -11.216 -1.144 17.266 1.00 0.00 C ATOM 19 SG CYS A 2 -12.817 -1.680 16.609 1.00 0.00 S ATOM 0 H CYS A 2 -11.557 1.309 15.535 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.348 -0.150 16.820 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.633 -2.037 17.493 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.398 -0.633 18.212 1.00 0.00 H new ATOM 24 N SER A 3 -9.265 -1.653 14.804 1.00 0.00 N ATOM 25 CA SER A 3 -9.036 -2.302 13.483 1.00 0.00 C ATOM 26 C SER A 3 -10.008 -3.491 13.357 1.00 0.00 C ATOM 27 O SER A 3 -9.803 -4.539 13.932 1.00 0.00 O ATOM 28 CB SER A 3 -7.546 -2.745 13.439 1.00 0.00 C ATOM 29 OG SER A 3 -6.870 -1.662 12.818 1.00 0.00 O ATOM 0 H SER A 3 -8.603 -1.925 15.531 1.00 0.00 H new ATOM 0 HA SER A 3 -9.223 -1.632 12.644 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.158 -2.933 14.440 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.423 -3.667 12.871 1.00 0.00 H new ATOM 0 HG SER A 3 -5.944 -1.921 12.627 1.00 0.00 H new ATOM 35 N GLY A 4 -11.064 -3.297 12.608 1.00 0.00 N ATOM 36 CA GLY A 4 -12.062 -4.383 12.418 1.00 0.00 C ATOM 37 C GLY A 4 -11.511 -5.376 11.384 1.00 0.00 C ATOM 38 O GLY A 4 -10.412 -5.204 10.893 1.00 0.00 O ATOM 0 H GLY A 4 -11.275 -2.427 12.119 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.255 -4.889 13.364 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.011 -3.970 12.078 1.00 0.00 H new ATOM 42 N ARG A 5 -12.277 -6.390 11.075 1.00 0.00 N ATOM 43 CA ARG A 5 -11.837 -7.421 10.081 1.00 0.00 C ATOM 44 C ARG A 5 -11.100 -6.857 8.854 1.00 0.00 C ATOM 45 O ARG A 5 -11.610 -5.991 8.170 1.00 0.00 O ATOM 46 CB ARG A 5 -13.080 -8.216 9.613 1.00 0.00 C ATOM 47 CG ARG A 5 -13.414 -9.294 10.665 1.00 0.00 C ATOM 48 CD ARG A 5 -14.649 -10.098 10.240 1.00 0.00 C ATOM 49 NE ARG A 5 -15.071 -10.924 11.418 1.00 0.00 N ATOM 50 CZ ARG A 5 -15.481 -12.164 11.305 1.00 0.00 C ATOM 51 NH1 ARG A 5 -15.548 -12.755 10.144 1.00 0.00 N ATOM 52 NH2 ARG A 5 -15.826 -12.796 12.391 1.00 0.00 N ATOM 0 H ARG A 5 -13.202 -6.552 11.474 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.113 -8.055 10.593 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.928 -7.544 9.480 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.887 -8.681 8.646 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.563 -9.963 10.791 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.595 -8.823 11.631 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.454 -9.431 9.930 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.417 -10.736 9.387 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.038 -10.503 12.347 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.278 -12.251 9.299 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -15.870 -13.721 10.081 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -15.773 -12.325 13.294 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.150 -13.762 12.338 1.00 0.00 H new ATOM 66 N ASP A 6 -9.916 -7.394 8.665 1.00 0.00 N ATOM 67 CA ASP A 6 -8.976 -7.043 7.539 1.00 0.00 C ATOM 68 C ASP A 6 -8.000 -5.892 7.838 1.00 0.00 C ATOM 69 O ASP A 6 -7.093 -5.654 7.063 1.00 0.00 O ATOM 70 CB ASP A 6 -9.795 -6.670 6.261 1.00 0.00 C ATOM 71 CG ASP A 6 -8.972 -6.969 5.001 1.00 0.00 C ATOM 72 OD1 ASP A 6 -8.997 -8.119 4.598 1.00 0.00 O ATOM 73 OD2 ASP A 6 -8.360 -6.035 4.510 1.00 0.00 O ATOM 0 H ASP A 6 -9.538 -8.109 9.287 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.369 -7.936 7.393 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.727 -7.235 6.239 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -10.064 -5.614 6.287 1.00 0.00 H new ATOM 78 N SER A 7 -8.190 -5.211 8.940 1.00 0.00 N ATOM 79 CA SER A 7 -7.286 -4.068 9.305 1.00 0.00 C ATOM 80 C SER A 7 -5.951 -4.512 9.931 1.00 0.00 C ATOM 81 O SER A 7 -5.848 -5.605 10.453 1.00 0.00 O ATOM 82 CB SER A 7 -8.061 -3.174 10.274 1.00 0.00 C ATOM 83 OG SER A 7 -9.182 -2.733 9.521 1.00 0.00 O ATOM 0 H SER A 7 -8.937 -5.396 9.610 1.00 0.00 H new ATOM 0 HA SER A 7 -7.010 -3.537 8.394 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.370 -3.724 11.163 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.454 -2.335 10.613 1.00 0.00 H new ATOM 0 HG SER A 7 -9.939 -3.334 9.679 1.00 0.00 H new ATOM 89 N ARG A 8 -4.969 -3.641 9.854 1.00 0.00 N ATOM 90 CA ARG A 8 -3.607 -3.926 10.414 1.00 0.00 C ATOM 91 C ARG A 8 -3.644 -4.178 11.931 1.00 0.00 C ATOM 92 O ARG A 8 -4.262 -3.438 12.671 1.00 0.00 O ATOM 93 CB ARG A 8 -2.679 -2.726 10.077 1.00 0.00 C ATOM 94 CG ARG A 8 -3.119 -1.423 10.802 1.00 0.00 C ATOM 95 CD ARG A 8 -2.253 -1.214 12.061 1.00 0.00 C ATOM 96 NE ARG A 8 -0.956 -0.597 11.641 1.00 0.00 N ATOM 97 CZ ARG A 8 0.134 -0.721 12.358 1.00 0.00 C ATOM 98 NH1 ARG A 8 0.132 -1.398 13.477 1.00 0.00 N ATOM 99 NH2 ARG A 8 1.221 -0.151 11.918 1.00 0.00 N ATOM 0 H ARG A 8 -5.058 -2.724 9.416 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.224 -4.840 9.961 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.655 -2.970 10.360 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.680 -2.559 9.000 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.016 -0.570 10.132 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.171 -1.486 11.079 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.768 -0.569 12.773 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.076 -2.165 12.563 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.919 -0.065 10.772 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.727 -1.840 13.804 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.990 -1.484 14.022 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.204 0.371 11.042 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.088 -0.227 12.450 1.00 0.00 H new ATOM 113 N CYS A 9 -2.979 -5.233 12.332 1.00 0.00 N ATOM 114 CA CYS A 9 -2.907 -5.641 13.766 1.00 0.00 C ATOM 115 C CYS A 9 -1.724 -6.600 14.031 1.00 0.00 C ATOM 116 O CYS A 9 -1.010 -6.934 13.105 1.00 0.00 O ATOM 117 CB CYS A 9 -4.183 -6.327 14.045 1.00 0.00 C ATOM 118 SG CYS A 9 -4.841 -7.235 12.624 1.00 0.00 S ATOM 0 H CYS A 9 -2.466 -5.848 11.700 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.749 -4.774 14.407 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.040 -7.020 14.874 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.919 -5.591 14.368 1.00 0.00 H new HETATM 123 N HYP A 10 -1.528 -7.018 15.271 1.00 0.00 N HETATM 124 CA HYP A 10 -2.204 -6.563 16.534 1.00 0.00 C HETATM 125 C HYP A 10 -1.271 -5.564 17.283 1.00 0.00 C HETATM 126 O HYP A 10 -0.222 -5.250 16.752 1.00 0.00 O HETATM 127 CB HYP A 10 -2.419 -7.834 17.304 1.00 0.00 C HETATM 128 CG HYP A 10 -1.314 -8.815 16.771 1.00 0.00 C HETATM 129 CD HYP A 10 -0.595 -8.127 15.581 1.00 0.00 C HETATM 130 OD1 HYP A 10 -2.037 -9.904 16.211 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.465 -8.802 14.735 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.396 -7.765 15.855 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.606 -9.101 17.549 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.408 -10.564 15.852 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.318 -7.669 18.377 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.419 -8.235 17.136 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.144 -6.035 16.375 1.00 0.00 H new HETATM 138 N HYP A 11 -1.630 -5.077 18.462 1.00 0.00 N HETATM 139 CA HYP A 11 -2.906 -5.299 19.219 1.00 0.00 C HETATM 140 C HYP A 11 -3.829 -4.125 18.862 1.00 0.00 C HETATM 141 O HYP A 11 -4.406 -3.474 19.713 1.00 0.00 O HETATM 142 CB HYP A 11 -2.484 -5.312 20.685 1.00 0.00 C HETATM 143 CG HYP A 11 -1.130 -4.539 20.712 1.00 0.00 C HETATM 144 CD HYP A 11 -0.729 -4.203 19.257 1.00 0.00 C HETATM 145 OD1 HYP A 11 -0.165 -5.487 21.152 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.321 -4.422 19.065 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.881 -3.148 19.028 1.00 0.00 H new HETATM 0 HG HYP A 11 -1.196 -3.642 21.328 1.00 0.00 H new HETATM 0 HD1 HYP A 11 0.717 -5.062 21.190 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -3.229 -4.828 21.316 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.366 -6.331 21.055 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.442 -6.220 18.991 1.00 0.00 H new ATOM 153 N VAL A 12 -3.926 -3.909 17.582 1.00 0.00 N ATOM 154 CA VAL A 12 -4.769 -2.806 17.039 1.00 0.00 C ATOM 155 C VAL A 12 -6.219 -3.208 16.803 1.00 0.00 C ATOM 156 O VAL A 12 -7.114 -2.391 16.901 1.00 0.00 O ATOM 157 CB VAL A 12 -4.176 -2.325 15.703 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.785 -0.958 15.306 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.639 -2.175 15.810 1.00 0.00 C ATOM 0 H VAL A 12 -3.446 -4.462 16.872 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.768 -2.017 17.791 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.415 -3.069 14.943 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.356 -0.630 14.359 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.865 -1.058 15.200 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.563 -0.222 16.079 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.239 -1.834 14.855 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.397 -1.447 16.585 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.196 -3.138 16.066 1.00 0.00 H new ATOM 169 N CYS A 13 -6.416 -4.460 16.490 1.00 0.00 N ATOM 170 CA CYS A 13 -7.799 -4.935 16.234 1.00 0.00 C ATOM 171 C CYS A 13 -8.817 -4.778 17.355 1.00 0.00 C ATOM 172 O CYS A 13 -8.505 -4.591 18.514 1.00 0.00 O ATOM 173 CB CYS A 13 -7.763 -6.395 15.850 1.00 0.00 C ATOM 174 SG CYS A 13 -6.905 -6.829 14.325 1.00 0.00 S ATOM 0 H CYS A 13 -5.685 -5.166 16.402 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.147 -4.275 15.439 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.298 -6.947 16.667 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.791 -6.748 15.771 1.00 0.00 H new ATOM 179 N CYS A 14 -10.033 -4.876 16.888 1.00 0.00 N ATOM 180 CA CYS A 14 -11.244 -4.769 17.736 1.00 0.00 C ATOM 181 C CYS A 14 -11.337 -5.985 18.664 1.00 0.00 C ATOM 182 O CYS A 14 -10.635 -6.960 18.476 1.00 0.00 O ATOM 183 CB CYS A 14 -12.440 -4.674 16.781 1.00 0.00 C ATOM 184 SG CYS A 14 -12.377 -3.345 15.555 1.00 0.00 S ATOM 0 H CYS A 14 -10.239 -5.034 15.902 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.218 -3.890 18.380 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.534 -5.623 16.253 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.345 -4.549 17.376 1.00 0.00 H new ATOM 189 N MET A 15 -12.200 -5.889 19.642 1.00 0.00 N ATOM 190 CA MET A 15 -12.378 -7.010 20.610 1.00 0.00 C ATOM 191 C MET A 15 -12.959 -8.237 19.892 1.00 0.00 C ATOM 192 O MET A 15 -14.104 -8.236 19.485 1.00 0.00 O ATOM 193 CB MET A 15 -13.325 -6.544 21.740 1.00 0.00 C ATOM 194 CG MET A 15 -13.286 -7.545 22.918 1.00 0.00 C ATOM 195 SD MET A 15 -14.866 -7.966 23.695 1.00 0.00 S ATOM 196 CE MET A 15 -15.363 -9.297 22.574 1.00 0.00 C ATOM 0 H MET A 15 -12.793 -5.076 19.812 1.00 0.00 H new ATOM 0 HA MET A 15 -11.415 -7.291 21.036 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.030 -5.553 22.086 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.343 -6.459 21.359 1.00 0.00 H new ATOM 0 HG2 MET A 15 -12.827 -8.468 22.563 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.629 -7.138 23.686 1.00 0.00 H new ATOM 0 HE1 MET A 15 -16.319 -9.707 22.898 1.00 0.00 H new ATOM 0 HE2 MET A 15 -15.461 -8.903 21.562 1.00 0.00 H new ATOM 0 HE3 MET A 15 -14.608 -10.083 22.586 1.00 0.00 H new ATOM 206 N GLY A 16 -12.131 -9.242 19.763 1.00 0.00 N ATOM 207 CA GLY A 16 -12.539 -10.507 19.088 1.00 0.00 C ATOM 208 C GLY A 16 -11.616 -10.745 17.893 1.00 0.00 C ATOM 209 O GLY A 16 -11.490 -11.859 17.437 1.00 0.00 O ATOM 0 H GLY A 16 -11.170 -9.237 20.105 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.479 -11.343 19.784 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.576 -10.442 18.758 1.00 0.00 H new ATOM 213 N LEU A 17 -10.999 -9.688 17.426 1.00 0.00 N ATOM 214 CA LEU A 17 -10.065 -9.757 16.264 1.00 0.00 C ATOM 215 C LEU A 17 -8.589 -9.721 16.707 1.00 0.00 C ATOM 216 O LEU A 17 -8.244 -9.047 17.660 1.00 0.00 O ATOM 217 CB LEU A 17 -10.361 -8.563 15.359 1.00 0.00 C ATOM 218 CG LEU A 17 -11.632 -8.751 14.515 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.006 -7.393 13.899 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.361 -9.724 13.360 1.00 0.00 C ATOM 0 H LEU A 17 -11.109 -8.752 17.816 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.218 -10.700 15.740 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.467 -7.667 15.971 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.512 -8.397 14.696 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.429 -9.140 15.149 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -12.907 -7.503 13.295 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.189 -6.671 14.694 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.188 -7.041 13.270 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.268 -9.849 12.769 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.568 -9.326 12.727 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.054 -10.689 13.762 1.00 0.00 H new ATOM 232 N MET A 18 -7.776 -10.457 15.989 1.00 0.00 N ATOM 233 CA MET A 18 -6.303 -10.547 16.253 1.00 0.00 C ATOM 234 C MET A 18 -5.674 -10.258 14.878 1.00 0.00 C ATOM 235 O MET A 18 -6.114 -9.327 14.240 1.00 0.00 O ATOM 236 CB MET A 18 -5.955 -11.978 16.768 1.00 0.00 C ATOM 237 CG MET A 18 -6.295 -13.066 15.730 1.00 0.00 C ATOM 238 SD MET A 18 -5.084 -14.390 15.479 1.00 0.00 S ATOM 239 CE MET A 18 -5.755 -15.602 16.644 1.00 0.00 C ATOM 0 H MET A 18 -8.086 -11.022 15.198 1.00 0.00 H new ATOM 0 HA MET A 18 -5.941 -9.857 17.015 1.00 0.00 H new ATOM 0 HB2 MET A 18 -4.893 -12.028 17.010 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.502 -12.174 17.690 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.240 -13.525 16.021 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.461 -12.576 14.771 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.004 -16.365 16.848 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.025 -15.102 17.574 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.640 -16.070 16.213 1.00 0.00 H new ATOM 249 N CYS A 19 -4.694 -11.003 14.426 1.00 0.00 N ATOM 250 CA CYS A 19 -4.109 -10.698 13.082 1.00 0.00 C ATOM 251 C CYS A 19 -3.450 -11.860 12.346 1.00 0.00 C ATOM 252 O CYS A 19 -2.542 -12.500 12.840 1.00 0.00 O ATOM 253 CB CYS A 19 -3.089 -9.576 13.241 1.00 0.00 C ATOM 254 SG CYS A 19 -3.229 -8.274 11.998 1.00 0.00 S ATOM 0 H CYS A 19 -4.280 -11.795 14.918 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.960 -10.423 12.459 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.203 -9.133 14.230 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.086 -10.001 13.195 1.00 0.00 H new ATOM 259 N SER A 20 -3.968 -12.076 11.162 1.00 0.00 N ATOM 260 CA SER A 20 -3.480 -13.146 10.256 1.00 0.00 C ATOM 261 C SER A 20 -2.323 -12.514 9.466 1.00 0.00 C ATOM 262 O SER A 20 -2.422 -12.298 8.276 1.00 0.00 O ATOM 263 CB SER A 20 -4.620 -13.583 9.304 1.00 0.00 C ATOM 264 OG SER A 20 -5.273 -14.635 9.994 1.00 0.00 O ATOM 0 H SER A 20 -4.739 -11.529 10.778 1.00 0.00 H new ATOM 0 HA SER A 20 -3.154 -14.034 10.798 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.303 -12.759 9.098 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.229 -13.920 8.344 1.00 0.00 H new ATOM 0 HG SER A 20 -6.018 -14.969 9.452 1.00 0.00 H new ATOM 270 N ARG A 21 -1.265 -12.242 10.189 1.00 0.00 N ATOM 271 CA ARG A 21 -0.003 -11.624 9.666 1.00 0.00 C ATOM 272 C ARG A 21 -0.131 -10.105 9.430 1.00 0.00 C ATOM 273 O ARG A 21 0.840 -9.482 9.043 1.00 0.00 O ATOM 274 CB ARG A 21 0.422 -12.376 8.328 1.00 0.00 C ATOM 275 CG ARG A 21 0.174 -11.539 7.035 1.00 0.00 C ATOM 276 CD ARG A 21 0.092 -12.459 5.803 1.00 0.00 C ATOM 277 NE ARG A 21 -1.307 -12.974 5.724 1.00 0.00 N ATOM 278 CZ ARG A 21 -1.755 -13.631 4.684 1.00 0.00 C ATOM 279 NH1 ARG A 21 -0.980 -13.861 3.658 1.00 0.00 N ATOM 280 NH2 ARG A 21 -2.992 -14.042 4.715 1.00 0.00 N ATOM 0 H ARG A 21 -1.225 -12.438 11.189 1.00 0.00 H new ATOM 0 HA ARG A 21 0.771 -11.742 10.424 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.479 -12.634 8.386 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.131 -13.312 8.256 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.751 -10.971 7.134 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.979 -10.816 6.903 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.351 -11.911 4.897 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.800 -13.283 5.891 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.937 -12.808 6.509 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.016 -13.528 3.662 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.339 -14.374 2.853 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.574 -13.848 5.530 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.378 -14.557 3.924 1.00 0.00 H new ATOM 294 N GLY A 22 -1.295 -9.543 9.669 1.00 0.00 N ATOM 295 CA GLY A 22 -1.464 -8.066 9.450 1.00 0.00 C ATOM 296 C GLY A 22 -2.872 -7.692 8.974 1.00 0.00 C ATOM 297 O GLY A 22 -3.078 -6.610 8.461 1.00 0.00 O ATOM 0 H GLY A 22 -2.125 -10.034 10.002 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.248 -7.539 10.379 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.735 -7.727 8.714 1.00 0.00 H new ATOM 301 N LYS A 23 -3.795 -8.600 9.155 1.00 0.00 N ATOM 302 CA LYS A 23 -5.217 -8.372 8.741 1.00 0.00 C ATOM 303 C LYS A 23 -6.062 -8.990 9.851 1.00 0.00 C ATOM 304 O LYS A 23 -5.863 -10.141 10.184 1.00 0.00 O ATOM 305 CB LYS A 23 -5.488 -9.081 7.407 1.00 0.00 C ATOM 306 CG LYS A 23 -4.717 -8.361 6.282 1.00 0.00 C ATOM 307 CD LYS A 23 -4.678 -9.242 5.003 1.00 0.00 C ATOM 308 CE LYS A 23 -5.784 -8.822 4.006 1.00 0.00 C ATOM 309 NZ LYS A 23 -6.754 -9.936 3.811 1.00 0.00 N ATOM 0 H LYS A 23 -3.622 -9.510 9.581 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.444 -7.315 8.601 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.177 -10.124 7.467 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.556 -9.078 7.191 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.193 -7.406 6.059 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.701 -8.141 6.611 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.702 -9.154 4.526 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.807 -10.290 5.275 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.304 -7.939 4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.337 -8.548 3.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.624 -10.348 2.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.592 -10.667 4.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.724 -9.571 3.899 1.00 0.00 H new ATOM 323 N CYS A 24 -6.973 -8.228 10.397 1.00 0.00 N ATOM 324 CA CYS A 24 -7.823 -8.776 11.490 1.00 0.00 C ATOM 325 C CYS A 24 -8.689 -9.954 11.056 1.00 0.00 C ATOM 326 O CYS A 24 -9.272 -9.983 9.988 1.00 0.00 O ATOM 327 CB CYS A 24 -8.720 -7.658 12.041 1.00 0.00 C ATOM 328 SG CYS A 24 -7.919 -6.179 12.704 1.00 0.00 S ATOM 0 H CYS A 24 -7.163 -7.260 10.136 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.147 -9.153 12.258 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.392 -7.344 11.242 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.340 -8.085 12.830 1.00 0.00 H new ATOM 333 N VAL A 25 -8.714 -10.893 11.959 1.00 0.00 N ATOM 334 CA VAL A 25 -9.471 -12.158 11.810 1.00 0.00 C ATOM 335 C VAL A 25 -9.870 -12.556 13.228 1.00 0.00 C ATOM 336 O VAL A 25 -9.136 -12.305 14.163 1.00 0.00 O ATOM 337 CB VAL A 25 -8.577 -13.247 11.214 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.571 -13.156 9.675 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.126 -13.148 11.765 1.00 0.00 C ATOM 0 H VAL A 25 -8.209 -10.825 12.843 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.330 -12.035 11.150 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.985 -14.214 11.509 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.930 -13.938 9.267 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.586 -13.285 9.299 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.193 -12.180 9.370 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.515 -13.935 11.323 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.705 -12.175 11.510 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.140 -13.264 12.849 1.00 0.00 H new ATOM 349 N SER A 26 -11.019 -13.157 13.343 1.00 0.00 N ATOM 350 CA SER A 26 -11.513 -13.591 14.675 1.00 0.00 C ATOM 351 C SER A 26 -10.556 -14.584 15.344 1.00 0.00 C ATOM 352 O SER A 26 -10.010 -15.462 14.703 1.00 0.00 O ATOM 353 CB SER A 26 -12.933 -14.195 14.480 1.00 0.00 C ATOM 354 OG SER A 26 -12.797 -15.608 14.413 1.00 0.00 O ATOM 0 H SER A 26 -11.642 -13.368 12.563 1.00 0.00 H new ATOM 0 HA SER A 26 -11.564 -12.735 15.348 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.585 -13.913 15.306 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.390 -13.811 13.568 1.00 0.00 H new ATOM 0 HG SER A 26 -13.683 -16.024 14.452 1.00 0.00 H new ATOM 360 N ILE A 27 -10.397 -14.375 16.625 1.00 0.00 N ATOM 361 CA ILE A 27 -9.519 -15.219 17.487 1.00 0.00 C ATOM 362 C ILE A 27 -9.796 -16.714 17.285 1.00 0.00 C ATOM 363 O ILE A 27 -8.958 -17.550 17.566 1.00 0.00 O ATOM 364 CB ILE A 27 -9.737 -14.851 18.998 1.00 0.00 C ATOM 365 CG1 ILE A 27 -11.155 -14.327 19.390 1.00 0.00 C ATOM 366 CG2 ILE A 27 -8.745 -13.747 19.388 1.00 0.00 C ATOM 367 CD1 ILE A 27 -12.281 -15.111 18.735 1.00 0.00 C ATOM 0 H ILE A 27 -10.862 -13.620 17.129 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.487 -15.020 17.200 1.00 0.00 H new ATOM 0 HB ILE A 27 -9.596 -15.795 19.524 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.268 -14.376 20.473 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.239 -13.277 19.108 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -8.888 -13.483 20.436 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.726 -14.104 19.239 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.916 -12.868 18.766 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -13.241 -14.699 19.047 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.191 -15.041 17.651 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -12.220 -16.157 19.037 1.00 0.00 H new ATOM 379 N TYR A 28 -10.978 -16.988 16.796 1.00 0.00 N ATOM 380 CA TYR A 28 -11.402 -18.394 16.538 1.00 0.00 C ATOM 381 C TYR A 28 -10.795 -18.808 15.193 1.00 0.00 C ATOM 382 O TYR A 28 -10.149 -19.832 15.089 1.00 0.00 O ATOM 383 CB TYR A 28 -12.947 -18.451 16.494 1.00 0.00 C ATOM 384 CG TYR A 28 -13.537 -18.022 17.853 1.00 0.00 C ATOM 385 CD1 TYR A 28 -13.059 -18.551 19.041 1.00 0.00 C ATOM 386 CD2 TYR A 28 -14.554 -17.086 17.908 1.00 0.00 C ATOM 387 CE1 TYR A 28 -13.584 -18.153 20.251 1.00 0.00 C ATOM 388 CE2 TYR A 28 -15.078 -16.689 19.122 1.00 0.00 C ATOM 389 CZ TYR A 28 -14.596 -17.219 20.302 1.00 0.00 C ATOM 390 OH TYR A 28 -15.122 -16.819 21.515 1.00 0.00 O ATOM 0 H TYR A 28 -11.678 -16.284 16.561 1.00 0.00 H new ATOM 0 HA TYR A 28 -11.062 -19.073 17.320 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -13.320 -17.797 15.705 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -13.274 -19.462 16.251 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -12.266 -19.284 19.018 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -14.941 -16.662 16.993 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -13.199 -18.576 21.167 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -15.872 -15.957 19.149 1.00 0.00 H new ATOM 0 HH TYR A 28 -15.826 -16.154 21.363 1.00 0.00 H new ATOM 400 N GLY A 29 -11.031 -17.980 14.208 1.00 0.00 N ATOM 401 CA GLY A 29 -10.516 -18.218 12.835 1.00 0.00 C ATOM 402 C GLY A 29 -11.425 -17.511 11.835 1.00 0.00 C ATOM 403 O GLY A 29 -10.967 -16.799 10.963 1.00 0.00 O ATOM 0 H GLY A 29 -11.577 -17.124 14.307 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.496 -17.845 12.746 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.484 -19.287 12.625 1.00 0.00 H new ATOM 407 N GLU A 30 -12.702 -17.739 12.014 1.00 0.00 N ATOM 408 CA GLU A 30 -13.736 -17.131 11.126 1.00 0.00 C ATOM 409 C GLU A 30 -14.192 -15.792 11.744 1.00 0.00 C ATOM 410 O GLU A 30 -13.685 -14.794 11.261 1.00 0.00 O ATOM 411 CB GLU A 30 -14.892 -18.168 11.002 1.00 0.00 C ATOM 412 CG GLU A 30 -15.889 -17.760 9.893 1.00 0.00 C ATOM 413 CD GLU A 30 -16.910 -16.752 10.450 1.00 0.00 C ATOM 414 OE1 GLU A 30 -17.870 -17.214 11.046 1.00 0.00 O ATOM 415 OE2 GLU A 30 -16.670 -15.573 10.249 1.00 0.00 O ATOM 416 OXT GLU A 30 -15.006 -15.824 12.654 1.00 0.00 O ATOM 0 H GLU A 30 -13.077 -18.333 12.753 1.00 0.00 H new ATOM 0 HA GLU A 30 -13.360 -16.907 10.128 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.480 -19.152 10.780 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -15.416 -18.249 11.954 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -15.352 -17.320 9.053 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -16.405 -18.642 9.514 1.00 0.00 H new TER 423 GLU A 30