USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=11 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+ -116:sc= 0.0946 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -171:sc= -0.283 USER MOD Single : A 7 SER OG : rot 94:sc= 0.295 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.214 USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 174:sc= -0.111 (180deg=-0.22) USER MOD Single : A 20 SER OG : rot 9:sc= -2.84! USER MOD Single : A 23 LYS NZ :NH3+ -123:sc= -1.3 (180deg=-5.03!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.499 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.279 4.231 18.709 1.00 0.00 N ATOM 2 CA SER A 1 -11.484 3.392 17.493 1.00 0.00 C ATOM 3 C SER A 1 -10.647 2.109 17.588 1.00 0.00 C ATOM 4 O SER A 1 -9.769 1.997 18.423 1.00 0.00 O ATOM 5 CB SER A 1 -11.065 4.175 16.237 1.00 0.00 C ATOM 6 OG SER A 1 -12.012 5.232 16.159 1.00 0.00 O ATOM 0 H1 SER A 1 -12.175 4.311 19.231 1.00 0.00 H new ATOM 0 H2 SER A 1 -10.561 3.789 19.319 1.00 0.00 H new ATOM 0 H3 SER A 1 -10.957 5.179 18.427 1.00 0.00 H new ATOM 0 HA SER A 1 -12.540 3.131 17.426 1.00 0.00 H new ATOM 0 HB2 SER A 1 -10.048 4.556 16.325 1.00 0.00 H new ATOM 0 HB3 SER A 1 -11.094 3.547 15.347 1.00 0.00 H new ATOM 0 HG SER A 1 -11.816 5.790 15.377 1.00 0.00 H new ATOM 14 N CYS A 2 -10.956 1.182 16.717 1.00 0.00 N ATOM 15 CA CYS A 2 -10.234 -0.127 16.679 1.00 0.00 C ATOM 16 C CYS A 2 -10.144 -0.636 15.234 1.00 0.00 C ATOM 17 O CYS A 2 -10.898 -0.216 14.377 1.00 0.00 O ATOM 18 CB CYS A 2 -10.996 -1.137 17.541 1.00 0.00 C ATOM 19 SG CYS A 2 -12.673 -1.567 17.009 1.00 0.00 S ATOM 0 H CYS A 2 -11.692 1.279 16.018 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.223 0.000 17.066 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.409 -2.054 17.588 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.052 -0.743 18.556 1.00 0.00 H new ATOM 24 N SER A 3 -9.216 -1.532 15.017 1.00 0.00 N ATOM 25 CA SER A 3 -9.003 -2.121 13.667 1.00 0.00 C ATOM 26 C SER A 3 -10.011 -3.269 13.458 1.00 0.00 C ATOM 27 O SER A 3 -9.852 -4.350 13.984 1.00 0.00 O ATOM 28 CB SER A 3 -7.528 -2.606 13.616 1.00 0.00 C ATOM 29 OG SER A 3 -6.821 -1.547 12.991 1.00 0.00 O ATOM 0 H SER A 3 -8.585 -1.886 15.736 1.00 0.00 H new ATOM 0 HA SER A 3 -9.169 -1.403 12.864 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.142 -2.804 14.616 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.435 -3.532 13.049 1.00 0.00 H new ATOM 0 HG SER A 3 -5.906 -1.836 12.794 1.00 0.00 H new ATOM 35 N GLY A 4 -11.043 -3.007 12.696 1.00 0.00 N ATOM 36 CA GLY A 4 -12.072 -4.049 12.429 1.00 0.00 C ATOM 37 C GLY A 4 -11.535 -5.020 11.366 1.00 0.00 C ATOM 38 O GLY A 4 -10.398 -4.909 10.956 1.00 0.00 O ATOM 0 H GLY A 4 -11.215 -2.108 12.246 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.309 -4.588 13.346 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.996 -3.586 12.084 1.00 0.00 H new ATOM 42 N ARG A 5 -12.357 -5.941 10.936 1.00 0.00 N ATOM 43 CA ARG A 5 -11.935 -6.943 9.906 1.00 0.00 C ATOM 44 C ARG A 5 -11.052 -6.417 8.758 1.00 0.00 C ATOM 45 O ARG A 5 -11.411 -5.511 8.032 1.00 0.00 O ATOM 46 CB ARG A 5 -13.215 -7.588 9.319 1.00 0.00 C ATOM 47 CG ARG A 5 -13.682 -8.719 10.261 1.00 0.00 C ATOM 48 CD ARG A 5 -14.976 -9.342 9.728 1.00 0.00 C ATOM 49 NE ARG A 5 -15.368 -10.447 10.658 1.00 0.00 N ATOM 50 CZ ARG A 5 -16.488 -11.106 10.502 1.00 0.00 C ATOM 51 NH1 ARG A 5 -17.303 -10.812 9.522 1.00 0.00 N ATOM 52 NH2 ARG A 5 -16.762 -12.059 11.351 1.00 0.00 N ATOM 0 H ARG A 5 -13.319 -6.045 11.259 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.295 -7.654 10.428 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.999 -6.839 9.212 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.015 -7.985 8.324 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.907 -9.481 10.340 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.844 -8.325 11.264 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.766 -8.593 9.671 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.828 -9.726 8.719 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.749 -10.692 11.431 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -17.068 -10.063 8.871 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -18.173 -11.332 9.409 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -16.111 -12.271 12.108 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.627 -12.592 11.258 1.00 0.00 H new ATOM 66 N ASP A 6 -9.906 -7.054 8.689 1.00 0.00 N ATOM 67 CA ASP A 6 -8.822 -6.794 7.681 1.00 0.00 C ATOM 68 C ASP A 6 -7.892 -5.610 7.976 1.00 0.00 C ATOM 69 O ASP A 6 -6.998 -5.329 7.202 1.00 0.00 O ATOM 70 CB ASP A 6 -9.460 -6.581 6.287 1.00 0.00 C ATOM 71 CG ASP A 6 -8.516 -7.140 5.207 1.00 0.00 C ATOM 72 OD1 ASP A 6 -8.571 -8.344 5.012 1.00 0.00 O ATOM 73 OD2 ASP A 6 -7.793 -6.338 4.638 1.00 0.00 O ATOM 0 H ASP A 6 -9.663 -7.799 9.341 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.188 -7.679 7.726 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.427 -7.082 6.236 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.641 -5.520 6.115 1.00 0.00 H new ATOM 78 N SER A 7 -8.112 -4.945 9.076 1.00 0.00 N ATOM 79 CA SER A 7 -7.247 -3.773 9.439 1.00 0.00 C ATOM 80 C SER A 7 -5.908 -4.234 10.049 1.00 0.00 C ATOM 81 O SER A 7 -5.823 -5.319 10.588 1.00 0.00 O ATOM 82 CB SER A 7 -8.026 -2.919 10.432 1.00 0.00 C ATOM 83 OG SER A 7 -9.183 -2.535 9.706 1.00 0.00 O ATOM 0 H SER A 7 -8.853 -5.158 9.744 1.00 0.00 H new ATOM 0 HA SER A 7 -7.004 -3.197 8.546 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.284 -3.482 11.329 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.449 -2.052 10.755 1.00 0.00 H new ATOM 0 HG SER A 7 -9.912 -3.162 9.897 1.00 0.00 H new ATOM 89 N ARG A 8 -4.907 -3.390 9.939 1.00 0.00 N ATOM 90 CA ARG A 8 -3.541 -3.701 10.483 1.00 0.00 C ATOM 91 C ARG A 8 -3.583 -4.045 11.977 1.00 0.00 C ATOM 92 O ARG A 8 -4.169 -3.323 12.758 1.00 0.00 O ATOM 93 CB ARG A 8 -2.626 -2.485 10.263 1.00 0.00 C ATOM 94 CG ARG A 8 -2.119 -2.462 8.805 1.00 0.00 C ATOM 95 CD ARG A 8 -0.865 -3.361 8.647 1.00 0.00 C ATOM 96 NE ARG A 8 0.096 -2.673 7.727 1.00 0.00 N ATOM 97 CZ ARG A 8 -0.096 -2.640 6.431 1.00 0.00 C ATOM 98 NH1 ARG A 8 -1.140 -3.218 5.895 1.00 0.00 N ATOM 99 NH2 ARG A 8 0.784 -2.014 5.700 1.00 0.00 N ATOM 0 H ARG A 8 -4.980 -2.479 9.486 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.156 -4.573 9.954 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.170 -1.566 10.482 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.781 -2.527 10.950 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.907 -2.807 8.135 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.879 -1.439 8.514 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.401 -3.538 9.617 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.144 -4.335 8.245 1.00 0.00 H new ATOM 0 HE ARG A 8 0.921 -2.219 8.119 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.816 -3.701 6.487 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.279 -3.185 4.885 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.590 -1.570 6.140 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.666 -1.968 4.688 1.00 0.00 H new ATOM 113 N CYS A 9 -2.956 -5.148 12.307 1.00 0.00 N ATOM 114 CA CYS A 9 -2.897 -5.645 13.712 1.00 0.00 C ATOM 115 C CYS A 9 -1.744 -6.655 13.912 1.00 0.00 C ATOM 116 O CYS A 9 -1.054 -6.965 12.960 1.00 0.00 O ATOM 117 CB CYS A 9 -4.196 -6.306 13.955 1.00 0.00 C ATOM 118 SG CYS A 9 -4.860 -7.162 12.504 1.00 0.00 S ATOM 0 H CYS A 9 -2.468 -5.741 11.636 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.712 -4.824 14.405 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.082 -7.023 14.768 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.917 -5.559 14.287 1.00 0.00 H new HETATM 123 N HYP A 10 -1.542 -7.142 15.124 1.00 0.00 N HETATM 124 CA HYP A 10 -2.192 -6.735 16.416 1.00 0.00 C HETATM 125 C HYP A 10 -1.225 -5.794 17.194 1.00 0.00 C HETATM 126 O HYP A 10 -0.176 -5.479 16.663 1.00 0.00 O HETATM 127 CB HYP A 10 -2.424 -8.039 17.128 1.00 0.00 C HETATM 128 CG HYP A 10 -1.338 -9.011 16.540 1.00 0.00 C HETATM 129 CD HYP A 10 -0.628 -8.285 15.368 1.00 0.00 C HETATM 130 OD1 HYP A 10 -2.075 -10.073 15.950 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.529 -8.924 14.491 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.376 -7.956 15.638 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.623 -9.333 17.297 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.455 -10.723 15.558 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.313 -7.927 18.207 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.431 -8.415 16.948 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.124 -6.182 16.299 1.00 0.00 H new HETATM 138 N HYP A 11 -1.558 -5.358 18.399 1.00 0.00 N HETATM 139 CA HYP A 11 -2.829 -5.589 19.159 1.00 0.00 C HETATM 140 C HYP A 11 -3.740 -4.383 18.880 1.00 0.00 C HETATM 141 O HYP A 11 -4.269 -3.753 19.776 1.00 0.00 O HETATM 142 CB HYP A 11 -2.383 -5.694 20.617 1.00 0.00 C HETATM 143 CG HYP A 11 -0.993 -4.985 20.660 1.00 0.00 C HETATM 144 CD HYP A 11 -0.624 -4.548 19.225 1.00 0.00 C HETATM 145 OD1 HYP A 11 -0.061 -6.011 20.978 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.418 -4.763 18.990 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.771 -3.478 19.075 1.00 0.00 H new HETATM 0 HG HYP A 11 -0.997 -4.143 21.352 1.00 0.00 H new HETATM 0 HD1 HYP A 11 0.842 -5.632 21.020 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -3.095 -5.209 21.285 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.307 -6.734 20.934 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.391 -6.482 18.886 1.00 0.00 H new ATOM 153 N VAL A 12 -3.882 -4.116 17.613 1.00 0.00 N ATOM 154 CA VAL A 12 -4.721 -2.974 17.144 1.00 0.00 C ATOM 155 C VAL A 12 -6.183 -3.330 16.893 1.00 0.00 C ATOM 156 O VAL A 12 -7.060 -2.502 17.051 1.00 0.00 O ATOM 157 CB VAL A 12 -4.131 -2.417 15.835 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.712 -1.010 15.545 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.591 -2.317 15.918 1.00 0.00 C ATOM 0 H VAL A 12 -3.443 -4.652 16.865 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.706 -2.241 17.950 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.399 -3.103 15.031 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.288 -0.625 14.617 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.796 -1.077 15.449 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.461 -0.337 16.365 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.201 -1.921 14.980 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.313 -1.653 16.736 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.171 -3.307 16.096 1.00 0.00 H new ATOM 169 N CYS A 13 -6.413 -4.554 16.499 1.00 0.00 N ATOM 170 CA CYS A 13 -7.810 -4.979 16.221 1.00 0.00 C ATOM 171 C CYS A 13 -8.832 -4.856 17.343 1.00 0.00 C ATOM 172 O CYS A 13 -8.528 -4.760 18.515 1.00 0.00 O ATOM 173 CB CYS A 13 -7.797 -6.414 15.752 1.00 0.00 C ATOM 174 SG CYS A 13 -6.956 -6.724 14.188 1.00 0.00 S ATOM 0 H CYS A 13 -5.700 -5.270 16.359 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.149 -4.265 15.471 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.325 -7.024 16.523 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.828 -6.756 15.662 1.00 0.00 H new ATOM 179 N CYS A 14 -10.044 -4.869 16.858 1.00 0.00 N ATOM 180 CA CYS A 14 -11.267 -4.766 17.690 1.00 0.00 C ATOM 181 C CYS A 14 -11.452 -6.019 18.555 1.00 0.00 C ATOM 182 O CYS A 14 -10.759 -7.003 18.383 1.00 0.00 O ATOM 183 CB CYS A 14 -12.435 -4.558 16.720 1.00 0.00 C ATOM 184 SG CYS A 14 -12.380 -3.070 15.694 1.00 0.00 S ATOM 0 H CYS A 14 -10.239 -4.952 15.860 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.203 -3.933 18.390 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.489 -5.424 16.061 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.359 -4.539 17.298 1.00 0.00 H new ATOM 189 N MET A 15 -12.392 -5.931 19.462 1.00 0.00 N ATOM 190 CA MET A 15 -12.688 -7.069 20.376 1.00 0.00 C ATOM 191 C MET A 15 -13.258 -8.256 19.586 1.00 0.00 C ATOM 192 O MET A 15 -14.379 -8.214 19.116 1.00 0.00 O ATOM 193 CB MET A 15 -13.697 -6.584 21.445 1.00 0.00 C ATOM 194 CG MET A 15 -13.818 -7.622 22.581 1.00 0.00 C ATOM 195 SD MET A 15 -15.437 -7.788 23.377 1.00 0.00 S ATOM 196 CE MET A 15 -16.174 -8.973 22.223 1.00 0.00 C ATOM 0 H MET A 15 -12.973 -5.106 19.608 1.00 0.00 H new ATOM 0 HA MET A 15 -11.773 -7.407 20.862 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.373 -5.626 21.852 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.672 -6.422 20.986 1.00 0.00 H new ATOM 0 HG2 MET A 15 -13.536 -8.596 22.181 1.00 0.00 H new ATOM 0 HG3 MET A 15 -13.087 -7.369 23.349 1.00 0.00 H new ATOM 0 HE1 MET A 15 -17.189 -9.209 22.542 1.00 0.00 H new ATOM 0 HE2 MET A 15 -16.199 -8.540 21.223 1.00 0.00 H new ATOM 0 HE3 MET A 15 -15.578 -9.885 22.208 1.00 0.00 H new ATOM 206 N GLY A 16 -12.445 -9.277 19.470 1.00 0.00 N ATOM 207 CA GLY A 16 -12.834 -10.514 18.733 1.00 0.00 C ATOM 208 C GLY A 16 -11.885 -10.704 17.551 1.00 0.00 C ATOM 209 O GLY A 16 -11.748 -11.798 17.049 1.00 0.00 O ATOM 0 H GLY A 16 -11.505 -9.302 19.866 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.788 -11.378 19.396 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.863 -10.436 18.382 1.00 0.00 H new ATOM 213 N LEU A 17 -11.253 -9.631 17.145 1.00 0.00 N ATOM 214 CA LEU A 17 -10.295 -9.653 16.003 1.00 0.00 C ATOM 215 C LEU A 17 -8.818 -9.630 16.462 1.00 0.00 C ATOM 216 O LEU A 17 -8.489 -9.010 17.455 1.00 0.00 O ATOM 217 CB LEU A 17 -10.582 -8.425 15.135 1.00 0.00 C ATOM 218 CG LEU A 17 -11.872 -8.560 14.292 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.305 -7.154 13.820 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.590 -9.407 13.041 1.00 0.00 C ATOM 0 H LEU A 17 -11.368 -8.713 17.574 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.434 -10.582 15.449 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.665 -7.547 15.776 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.737 -8.254 14.468 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.648 -9.030 14.897 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.214 -7.234 13.224 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.494 -6.521 14.687 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.512 -6.713 13.215 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.502 -9.499 12.451 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.817 -8.925 12.442 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.251 -10.398 13.342 1.00 0.00 H new ATOM 232 N MET A 18 -7.987 -10.317 15.712 1.00 0.00 N ATOM 233 CA MET A 18 -6.513 -10.400 15.996 1.00 0.00 C ATOM 234 C MET A 18 -5.846 -10.160 14.633 1.00 0.00 C ATOM 235 O MET A 18 -6.262 -9.236 13.972 1.00 0.00 O ATOM 236 CB MET A 18 -6.167 -11.806 16.570 1.00 0.00 C ATOM 237 CG MET A 18 -6.423 -12.953 15.572 1.00 0.00 C ATOM 238 SD MET A 18 -5.155 -14.243 15.514 1.00 0.00 S ATOM 239 CE MET A 18 -5.793 -15.270 16.861 1.00 0.00 C ATOM 0 H MET A 18 -8.279 -10.841 14.887 1.00 0.00 H new ATOM 0 HA MET A 18 -6.174 -9.676 16.737 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.119 -11.821 16.868 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.757 -11.978 17.470 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.377 -13.418 15.819 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.526 -12.526 14.575 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.210 -16.189 16.926 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.717 -14.725 17.802 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.837 -15.516 16.668 1.00 0.00 H new ATOM 249 N CYS A 19 -4.868 -10.926 14.207 1.00 0.00 N ATOM 250 CA CYS A 19 -4.265 -10.639 12.866 1.00 0.00 C ATOM 251 C CYS A 19 -3.677 -11.818 12.094 1.00 0.00 C ATOM 252 O CYS A 19 -2.855 -12.569 12.581 1.00 0.00 O ATOM 253 CB CYS A 19 -3.184 -9.579 13.044 1.00 0.00 C ATOM 254 SG CYS A 19 -3.278 -8.230 11.848 1.00 0.00 S ATOM 0 H CYS A 19 -4.470 -11.717 14.714 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.104 -10.313 12.252 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.257 -9.165 14.050 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.206 -10.054 12.965 1.00 0.00 H new ATOM 259 N SER A 20 -4.165 -11.905 10.883 1.00 0.00 N ATOM 260 CA SER A 20 -3.754 -12.951 9.918 1.00 0.00 C ATOM 261 C SER A 20 -2.650 -12.290 9.080 1.00 0.00 C ATOM 262 O SER A 20 -2.847 -11.956 7.929 1.00 0.00 O ATOM 263 CB SER A 20 -4.963 -13.344 9.038 1.00 0.00 C ATOM 264 OG SER A 20 -5.596 -14.411 9.728 1.00 0.00 O ATOM 0 H SER A 20 -4.864 -11.259 10.515 1.00 0.00 H new ATOM 0 HA SER A 20 -3.402 -13.864 10.398 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.643 -12.503 8.905 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.642 -13.654 8.044 1.00 0.00 H new ATOM 0 HG SER A 20 -5.199 -14.505 10.619 1.00 0.00 H new ATOM 270 N ARG A 21 -1.528 -12.125 9.738 1.00 0.00 N ATOM 271 CA ARG A 21 -0.278 -11.509 9.175 1.00 0.00 C ATOM 272 C ARG A 21 -0.327 -9.978 9.021 1.00 0.00 C ATOM 273 O ARG A 21 0.637 -9.403 8.553 1.00 0.00 O ATOM 274 CB ARG A 21 0.055 -12.179 7.775 1.00 0.00 C ATOM 275 CG ARG A 21 -0.522 -11.409 6.532 1.00 0.00 C ATOM 276 CD ARG A 21 0.603 -10.693 5.740 1.00 0.00 C ATOM 277 NE ARG A 21 0.928 -11.494 4.516 1.00 0.00 N ATOM 278 CZ ARG A 21 0.136 -11.515 3.470 1.00 0.00 C ATOM 279 NH1 ARG A 21 -0.975 -10.828 3.466 1.00 0.00 N ATOM 280 NH2 ARG A 21 0.494 -12.237 2.444 1.00 0.00 N ATOM 0 H ARG A 21 -1.422 -12.413 10.711 1.00 0.00 H new ATOM 0 HA ARG A 21 0.508 -11.704 9.905 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.137 -12.254 7.670 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.337 -13.196 7.771 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.042 -12.109 5.877 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.258 -10.677 6.865 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.284 -9.689 5.459 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.490 -10.583 6.364 1.00 0.00 H new ATOM 0 HE ARG A 21 1.790 -12.039 4.495 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.232 -10.270 4.280 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.585 -10.850 2.649 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.367 -12.764 2.471 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.099 -12.275 1.615 1.00 0.00 H new ATOM 294 N GLY A 22 -1.416 -9.357 9.410 1.00 0.00 N ATOM 295 CA GLY A 22 -1.502 -7.860 9.274 1.00 0.00 C ATOM 296 C GLY A 22 -2.881 -7.392 8.798 1.00 0.00 C ATOM 297 O GLY A 22 -3.023 -6.296 8.288 1.00 0.00 O ATOM 0 H GLY A 22 -2.238 -9.809 9.810 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.277 -7.398 10.235 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.743 -7.518 8.570 1.00 0.00 H new ATOM 301 N LYS A 23 -3.849 -8.250 8.984 1.00 0.00 N ATOM 302 CA LYS A 23 -5.261 -7.968 8.584 1.00 0.00 C ATOM 303 C LYS A 23 -6.113 -8.610 9.675 1.00 0.00 C ATOM 304 O LYS A 23 -5.881 -9.757 10.000 1.00 0.00 O ATOM 305 CB LYS A 23 -5.538 -8.622 7.225 1.00 0.00 C ATOM 306 CG LYS A 23 -4.927 -7.767 6.100 1.00 0.00 C ATOM 307 CD LYS A 23 -5.103 -8.486 4.738 1.00 0.00 C ATOM 308 CE LYS A 23 -3.897 -9.414 4.461 1.00 0.00 C ATOM 309 NZ LYS A 23 -2.770 -8.637 3.865 1.00 0.00 N ATOM 0 H LYS A 23 -3.714 -9.166 9.411 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.473 -6.903 8.485 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.115 -9.626 7.202 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.612 -8.725 7.073 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.409 -6.790 6.071 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.869 -7.594 6.296 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.025 -9.068 4.743 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.195 -7.750 3.940 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.572 -9.885 5.388 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.194 -10.215 3.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.505 -9.055 2.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.066 -7.650 3.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.952 -8.663 4.507 1.00 0.00 H new ATOM 323 N CYS A 24 -7.062 -7.891 10.217 1.00 0.00 N ATOM 324 CA CYS A 24 -7.900 -8.497 11.287 1.00 0.00 C ATOM 325 C CYS A 24 -8.751 -9.655 10.793 1.00 0.00 C ATOM 326 O CYS A 24 -9.256 -9.667 9.688 1.00 0.00 O ATOM 327 CB CYS A 24 -8.811 -7.423 11.899 1.00 0.00 C ATOM 328 SG CYS A 24 -8.018 -5.979 12.641 1.00 0.00 S ATOM 0 H CYS A 24 -7.288 -6.928 9.969 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.216 -8.897 12.036 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.487 -7.072 11.120 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.425 -7.899 12.663 1.00 0.00 H new ATOM 333 N VAL A 25 -8.857 -10.601 11.682 1.00 0.00 N ATOM 334 CA VAL A 25 -9.633 -11.837 11.444 1.00 0.00 C ATOM 335 C VAL A 25 -10.156 -12.281 12.805 1.00 0.00 C ATOM 336 O VAL A 25 -9.498 -12.096 13.811 1.00 0.00 O ATOM 337 CB VAL A 25 -8.726 -12.923 10.868 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.529 -12.723 9.348 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.359 -12.956 11.595 1.00 0.00 C ATOM 0 H VAL A 25 -8.416 -10.560 12.601 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.444 -11.663 10.736 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.215 -13.884 11.029 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.880 -13.507 8.959 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.496 -12.770 8.847 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.072 -11.750 9.165 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.736 -13.739 11.163 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.863 -11.992 11.480 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.515 -13.160 12.654 1.00 0.00 H new ATOM 349 N SER A 26 -11.328 -12.846 12.774 1.00 0.00 N ATOM 350 CA SER A 26 -11.974 -13.337 14.016 1.00 0.00 C ATOM 351 C SER A 26 -11.134 -14.456 14.632 1.00 0.00 C ATOM 352 O SER A 26 -10.809 -15.439 13.998 1.00 0.00 O ATOM 353 CB SER A 26 -13.413 -13.810 13.651 1.00 0.00 C ATOM 354 OG SER A 26 -13.485 -15.223 13.792 1.00 0.00 O ATOM 0 H SER A 26 -11.874 -12.990 11.924 1.00 0.00 H new ATOM 0 HA SER A 26 -12.043 -12.548 14.765 1.00 0.00 H new ATOM 0 HB2 SER A 26 -14.144 -13.329 14.301 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.657 -13.521 12.629 1.00 0.00 H new ATOM 0 HG SER A 26 -14.388 -15.529 13.565 1.00 0.00 H new ATOM 360 N ILE A 27 -10.819 -14.239 15.875 1.00 0.00 N ATOM 361 CA ILE A 27 -10.005 -15.195 16.678 1.00 0.00 C ATOM 362 C ILE A 27 -10.707 -16.556 16.721 1.00 0.00 C ATOM 363 O ILE A 27 -10.087 -17.600 16.771 1.00 0.00 O ATOM 364 CB ILE A 27 -9.841 -14.617 18.101 1.00 0.00 C ATOM 365 CG1 ILE A 27 -11.215 -14.320 18.760 1.00 0.00 C ATOM 366 CG2 ILE A 27 -8.987 -13.330 18.068 1.00 0.00 C ATOM 367 CD1 ILE A 27 -11.591 -15.512 19.632 1.00 0.00 C ATOM 0 H ILE A 27 -11.103 -13.405 16.389 1.00 0.00 H new ATOM 0 HA ILE A 27 -9.022 -15.334 16.229 1.00 0.00 H new ATOM 0 HB ILE A 27 -9.333 -15.371 18.702 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.161 -13.412 19.360 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.975 -14.152 17.997 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -8.882 -12.937 19.079 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.001 -13.558 17.663 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.475 -12.586 17.438 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -12.555 -15.326 20.106 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.657 -16.408 19.015 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.830 -15.656 20.399 1.00 0.00 H new ATOM 379 N TYR A 28 -12.010 -16.456 16.697 1.00 0.00 N ATOM 380 CA TYR A 28 -12.902 -17.652 16.731 1.00 0.00 C ATOM 381 C TYR A 28 -12.561 -18.587 15.563 1.00 0.00 C ATOM 382 O TYR A 28 -12.260 -19.746 15.768 1.00 0.00 O ATOM 383 CB TYR A 28 -14.373 -17.181 16.636 1.00 0.00 C ATOM 384 CG TYR A 28 -14.624 -15.976 17.565 1.00 0.00 C ATOM 385 CD1 TYR A 28 -15.017 -16.155 18.877 1.00 0.00 C ATOM 386 CD2 TYR A 28 -14.456 -14.690 17.091 1.00 0.00 C ATOM 387 CE1 TYR A 28 -15.237 -15.064 19.696 1.00 0.00 C ATOM 388 CE2 TYR A 28 -14.675 -13.601 17.905 1.00 0.00 C ATOM 389 CZ TYR A 28 -15.067 -13.781 19.214 1.00 0.00 C ATOM 390 OH TYR A 28 -15.286 -12.689 20.030 1.00 0.00 O ATOM 0 H TYR A 28 -12.507 -15.567 16.654 1.00 0.00 H new ATOM 0 HA TYR A 28 -12.758 -18.199 17.663 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -14.606 -16.907 15.607 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -15.040 -18.000 16.907 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -15.153 -17.154 19.265 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -14.148 -14.536 16.067 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -15.544 -15.216 20.720 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -14.539 -12.603 17.516 1.00 0.00 H new ATOM 0 HH TYR A 28 -15.118 -11.865 19.526 1.00 0.00 H new ATOM 400 N GLY A 29 -12.622 -18.044 14.372 1.00 0.00 N ATOM 401 CA GLY A 29 -12.313 -18.835 13.150 1.00 0.00 C ATOM 402 C GLY A 29 -10.812 -19.147 13.086 1.00 0.00 C ATOM 403 O GLY A 29 -10.416 -20.269 12.835 1.00 0.00 O ATOM 0 H GLY A 29 -12.877 -17.072 14.197 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.885 -19.763 13.154 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.614 -18.279 12.262 1.00 0.00 H new ATOM 407 N GLU A 30 -10.029 -18.125 13.323 1.00 0.00 N ATOM 408 CA GLU A 30 -8.541 -18.243 13.302 1.00 0.00 C ATOM 409 C GLU A 30 -8.062 -18.483 14.753 1.00 0.00 C ATOM 410 O GLU A 30 -8.138 -19.640 15.132 1.00 0.00 O ATOM 411 CB GLU A 30 -7.976 -16.916 12.682 1.00 0.00 C ATOM 412 CG GLU A 30 -6.548 -17.145 12.116 1.00 0.00 C ATOM 413 CD GLU A 30 -5.510 -16.398 12.978 1.00 0.00 C ATOM 414 OE1 GLU A 30 -5.204 -16.922 14.037 1.00 0.00 O ATOM 415 OE2 GLU A 30 -5.086 -15.345 12.522 1.00 0.00 O ATOM 416 OXT GLU A 30 -7.658 -17.533 15.406 1.00 0.00 O ATOM 0 H GLU A 30 -10.371 -17.188 13.536 1.00 0.00 H new ATOM 0 HA GLU A 30 -8.186 -19.078 12.697 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -8.637 -16.568 11.888 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.952 -16.134 13.441 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.321 -18.211 12.102 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.496 -16.794 11.085 1.00 0.00 H new TER 423 GLU A 30