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+ -147:sc= 0.0507 (180deg=0.000724) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0419 USER MOD Single : A 3 SER OG : rot -63:sc= -1.61 USER MOD Single : A 7 SER OG : rot 94:sc= 0.42 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.29 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 -160:sc= -0.0772 (180deg=-0.944) USER MOD Single : A 20 SER OG : rot -160:sc= -3.09! USER MOD Single : A 23 LYS NZ :NH3+ -124:sc= 0.0808 (180deg=-1.65!) USER MOD Single : A 26 SER OG : rot 179:sc= 0.629 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -10.133 4.681 16.541 1.00 0.00 N ATOM 2 CA SER A 1 -11.089 3.546 16.392 1.00 0.00 C ATOM 3 C SER A 1 -10.318 2.225 16.244 1.00 0.00 C ATOM 4 O SER A 1 -9.215 2.203 15.734 1.00 0.00 O ATOM 5 CB SER A 1 -11.977 3.759 15.148 1.00 0.00 C ATOM 6 OG SER A 1 -11.065 3.912 14.068 1.00 0.00 O ATOM 0 H1 SER A 1 -10.549 5.406 17.160 1.00 0.00 H new ATOM 0 H2 SER A 1 -9.246 4.335 16.960 1.00 0.00 H new ATOM 0 H3 SER A 1 -9.937 5.095 15.607 1.00 0.00 H new ATOM 0 HA SER A 1 -11.718 3.502 17.281 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.641 2.910 14.987 1.00 0.00 H new ATOM 0 HB3 SER A 1 -12.608 4.641 15.260 1.00 0.00 H new ATOM 0 HG SER A 1 -11.564 4.051 13.236 1.00 0.00 H new ATOM 14 N CYS A 2 -10.937 1.163 16.697 1.00 0.00 N ATOM 15 CA CYS A 2 -10.304 -0.190 16.616 1.00 0.00 C ATOM 16 C CYS A 2 -10.278 -0.702 15.171 1.00 0.00 C ATOM 17 O CYS A 2 -11.036 -0.257 14.331 1.00 0.00 O ATOM 18 CB CYS A 2 -11.100 -1.162 17.494 1.00 0.00 C ATOM 19 SG CYS A 2 -12.769 -1.616 16.957 1.00 0.00 S ATOM 0 H CYS A 2 -11.863 1.176 17.124 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.274 -0.119 16.967 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.519 -2.079 17.590 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.176 -0.727 18.491 1.00 0.00 H new ATOM 24 N SER A 3 -9.389 -1.632 14.941 1.00 0.00 N ATOM 25 CA SER A 3 -9.219 -2.246 13.594 1.00 0.00 C ATOM 26 C SER A 3 -10.186 -3.442 13.477 1.00 0.00 C ATOM 27 O SER A 3 -9.986 -4.468 14.095 1.00 0.00 O ATOM 28 CB SER A 3 -7.721 -2.703 13.431 1.00 0.00 C ATOM 29 OG SER A 3 -6.989 -2.174 14.524 1.00 0.00 O ATOM 0 H SER A 3 -8.757 -2.000 15.652 1.00 0.00 H new ATOM 0 HA SER A 3 -9.449 -1.532 12.803 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.652 -3.791 13.415 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.312 -2.344 12.487 1.00 0.00 H new ATOM 0 HG SER A 3 -7.009 -1.195 14.488 1.00 0.00 H new ATOM 35 N GLY A 4 -11.224 -3.283 12.694 1.00 0.00 N ATOM 36 CA GLY A 4 -12.216 -4.380 12.514 1.00 0.00 C ATOM 37 C GLY A 4 -11.673 -5.394 11.493 1.00 0.00 C ATOM 38 O GLY A 4 -10.537 -5.292 11.079 1.00 0.00 O ATOM 0 H GLY A 4 -11.426 -2.432 12.169 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.407 -4.873 13.467 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.167 -3.973 12.169 1.00 0.00 H new ATOM 42 N ARG A 5 -12.485 -6.342 11.104 1.00 0.00 N ATOM 43 CA ARG A 5 -12.054 -7.384 10.117 1.00 0.00 C ATOM 44 C ARG A 5 -11.172 -6.901 8.946 1.00 0.00 C ATOM 45 O ARG A 5 -11.536 -6.033 8.178 1.00 0.00 O ATOM 46 CB ARG A 5 -13.325 -8.071 9.546 1.00 0.00 C ATOM 47 CG ARG A 5 -13.556 -9.415 10.277 1.00 0.00 C ATOM 48 CD ARG A 5 -14.783 -10.143 9.690 1.00 0.00 C ATOM 49 NE ARG A 5 -14.318 -11.093 8.627 1.00 0.00 N ATOM 50 CZ ARG A 5 -14.332 -10.785 7.352 1.00 0.00 C ATOM 51 NH1 ARG A 5 -14.752 -9.616 6.943 1.00 0.00 N ATOM 52 NH2 ARG A 5 -13.909 -11.685 6.507 1.00 0.00 N ATOM 0 H ARG A 5 -13.445 -6.442 11.433 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.413 -8.063 10.678 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.191 -7.422 9.674 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.210 -8.242 8.476 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.672 -10.045 10.181 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.706 -9.236 11.342 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.312 -10.684 10.475 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.485 -9.422 9.271 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.978 -12.013 8.906 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.076 -8.925 7.620 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.755 -9.395 5.947 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.583 -12.590 6.846 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -13.904 -11.483 5.507 1.00 0.00 H new ATOM 66 N ASP A 6 -10.020 -7.529 8.908 1.00 0.00 N ATOM 67 CA ASP A 6 -8.933 -7.310 7.897 1.00 0.00 C ATOM 68 C ASP A 6 -8.030 -6.089 8.118 1.00 0.00 C ATOM 69 O ASP A 6 -7.141 -5.835 7.327 1.00 0.00 O ATOM 70 CB ASP A 6 -9.562 -7.206 6.488 1.00 0.00 C ATOM 71 CG ASP A 6 -8.544 -7.694 5.436 1.00 0.00 C ATOM 72 OD1 ASP A 6 -8.361 -8.899 5.370 1.00 0.00 O ATOM 73 OD2 ASP A 6 -8.005 -6.835 4.759 1.00 0.00 O ATOM 0 H ASP A 6 -9.774 -8.242 9.595 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.279 -8.174 8.010 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.470 -7.807 6.438 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.850 -6.175 6.281 1.00 0.00 H new ATOM 78 N SER A 7 -8.264 -5.364 9.176 1.00 0.00 N ATOM 79 CA SER A 7 -7.424 -4.152 9.464 1.00 0.00 C ATOM 80 C SER A 7 -6.070 -4.537 10.104 1.00 0.00 C ATOM 81 O SER A 7 -5.940 -5.611 10.655 1.00 0.00 O ATOM 82 CB SER A 7 -8.237 -3.254 10.393 1.00 0.00 C ATOM 83 OG SER A 7 -9.431 -3.007 9.666 1.00 0.00 O ATOM 0 H SER A 7 -8.999 -5.553 9.858 1.00 0.00 H new ATOM 0 HA SER A 7 -7.183 -3.631 8.538 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.442 -3.744 11.345 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.708 -2.328 10.619 1.00 0.00 H new ATOM 0 HG SER A 7 -10.114 -3.659 9.928 1.00 0.00 H new ATOM 89 N ARG A 8 -5.105 -3.647 10.009 1.00 0.00 N ATOM 90 CA ARG A 8 -3.738 -3.894 10.582 1.00 0.00 C ATOM 91 C ARG A 8 -3.747 -4.191 12.095 1.00 0.00 C ATOM 92 O ARG A 8 -4.338 -3.468 12.874 1.00 0.00 O ATOM 93 CB ARG A 8 -2.852 -2.653 10.272 1.00 0.00 C ATOM 94 CG ARG A 8 -3.302 -1.391 11.059 1.00 0.00 C ATOM 95 CD ARG A 8 -2.395 -1.198 12.292 1.00 0.00 C ATOM 96 NE ARG A 8 -1.156 -0.486 11.850 1.00 0.00 N ATOM 97 CZ ARG A 8 -0.278 -0.035 12.712 1.00 0.00 C ATOM 98 NH1 ARG A 8 -0.461 -0.193 13.996 1.00 0.00 N ATOM 99 NH2 ARG A 8 0.777 0.575 12.248 1.00 0.00 N ATOM 0 H ARG A 8 -5.210 -2.743 9.549 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.334 -4.792 10.114 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.815 -2.880 10.518 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.887 -2.443 9.203 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.251 -0.512 10.416 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.341 -1.497 11.372 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.912 -0.621 13.059 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.143 -2.162 12.734 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.990 -0.348 10.853 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.294 -0.672 14.337 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.230 0.162 14.657 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.899 0.689 11.242 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.480 0.938 12.891 1.00 0.00 H new ATOM 113 N CYS A 9 -3.088 -5.268 12.446 1.00 0.00 N ATOM 114 CA CYS A 9 -2.988 -5.726 13.863 1.00 0.00 C ATOM 115 C CYS A 9 -1.810 -6.709 14.069 1.00 0.00 C ATOM 116 O CYS A 9 -1.104 -6.995 13.121 1.00 0.00 O ATOM 117 CB CYS A 9 -4.271 -6.398 14.142 1.00 0.00 C ATOM 118 SG CYS A 9 -4.949 -7.268 12.708 1.00 0.00 S ATOM 0 H CYS A 9 -2.599 -5.868 11.782 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.800 -4.888 14.534 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.132 -7.108 14.957 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.994 -5.658 14.485 1.00 0.00 H new HETATM 123 N HYP A 10 -1.606 -7.202 15.280 1.00 0.00 N HETATM 124 CA HYP A 10 -2.268 -6.821 16.575 1.00 0.00 C HETATM 125 C HYP A 10 -1.308 -5.904 17.389 1.00 0.00 C HETATM 126 O HYP A 10 -0.248 -5.585 16.885 1.00 0.00 O HETATM 127 CB HYP A 10 -2.511 -8.138 17.250 1.00 0.00 C HETATM 128 CG HYP A 10 -1.379 -9.076 16.686 1.00 0.00 C HETATM 129 CD HYP A 10 -0.676 -8.331 15.521 1.00 0.00 C HETATM 130 OD1 HYP A 10 -2.068 -10.167 16.092 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.563 -8.963 14.640 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.321 -7.988 15.797 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.666 -9.369 17.457 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.419 -10.797 15.715 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.449 -8.047 18.334 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.503 -8.527 17.019 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.195 -6.259 16.460 1.00 0.00 H new HETATM 138 N HYP A 11 -1.661 -5.492 18.597 1.00 0.00 N HETATM 139 CA HYP A 11 -2.947 -5.728 19.328 1.00 0.00 C HETATM 140 C HYP A 11 -3.819 -4.490 19.065 1.00 0.00 C HETATM 141 O HYP A 11 -4.329 -3.856 19.970 1.00 0.00 O HETATM 142 CB HYP A 11 -2.532 -5.877 20.789 1.00 0.00 C HETATM 143 CG HYP A 11 -1.150 -5.156 20.879 1.00 0.00 C HETATM 144 CD HYP A 11 -0.740 -4.706 19.457 1.00 0.00 C HETATM 145 OD1 HYP A 11 -0.220 -6.175 21.224 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.305 -4.931 19.245 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.870 -3.633 19.317 1.00 0.00 H new HETATM 0 HG HYP A 11 -1.182 -4.317 21.574 1.00 0.00 H new HETATM 0 HD1 HYP A 11 0.677 -5.788 21.296 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -3.262 -5.420 21.457 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.452 -6.926 21.074 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.518 -6.606 19.026 1.00 0.00 H new ATOM 153 N VAL A 12 -3.950 -4.199 17.802 1.00 0.00 N ATOM 154 CA VAL A 12 -4.752 -3.023 17.357 1.00 0.00 C ATOM 155 C VAL A 12 -6.225 -3.327 17.102 1.00 0.00 C ATOM 156 O VAL A 12 -7.077 -2.499 17.358 1.00 0.00 O ATOM 157 CB VAL A 12 -4.141 -2.447 16.057 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.595 -0.974 15.865 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.597 -2.484 16.105 1.00 0.00 C ATOM 0 H VAL A 12 -3.528 -4.736 17.044 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.714 -2.309 18.179 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.488 -3.061 15.226 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.161 -0.576 14.948 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.682 -0.934 15.799 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.261 -0.377 16.714 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.194 -2.073 15.179 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.245 -1.890 16.949 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.261 -3.514 16.221 1.00 0.00 H new ATOM 169 N CYS A 13 -6.490 -4.504 16.598 1.00 0.00 N ATOM 170 CA CYS A 13 -7.899 -4.878 16.306 1.00 0.00 C ATOM 171 C CYS A 13 -8.900 -4.768 17.448 1.00 0.00 C ATOM 172 O CYS A 13 -8.575 -4.647 18.613 1.00 0.00 O ATOM 173 CB CYS A 13 -7.950 -6.306 15.787 1.00 0.00 C ATOM 174 SG CYS A 13 -7.067 -6.659 14.255 1.00 0.00 S ATOM 0 H CYS A 13 -5.794 -5.216 16.378 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.210 -4.133 15.574 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.555 -6.962 16.563 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.996 -6.576 15.644 1.00 0.00 H new ATOM 179 N CYS A 14 -10.117 -4.825 16.987 1.00 0.00 N ATOM 180 CA CYS A 14 -11.328 -4.745 17.839 1.00 0.00 C ATOM 181 C CYS A 14 -11.432 -5.967 18.759 1.00 0.00 C ATOM 182 O CYS A 14 -10.721 -6.939 18.586 1.00 0.00 O ATOM 183 CB CYS A 14 -12.515 -4.630 16.876 1.00 0.00 C ATOM 184 SG CYS A 14 -12.485 -3.211 15.751 1.00 0.00 S ATOM 0 H CYS A 14 -10.327 -4.930 15.994 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.300 -3.884 18.507 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.564 -5.541 16.280 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.432 -4.584 17.464 1.00 0.00 H new ATOM 189 N MET A 15 -12.322 -5.868 19.712 1.00 0.00 N ATOM 190 CA MET A 15 -12.532 -6.979 20.684 1.00 0.00 C ATOM 191 C MET A 15 -13.127 -8.197 19.963 1.00 0.00 C ATOM 192 O MET A 15 -14.270 -8.174 19.546 1.00 0.00 O ATOM 193 CB MET A 15 -13.481 -6.482 21.804 1.00 0.00 C ATOM 194 CG MET A 15 -13.230 -7.277 23.104 1.00 0.00 C ATOM 195 SD MET A 15 -14.688 -7.822 24.027 1.00 0.00 S ATOM 196 CE MET A 15 -14.976 -9.371 23.135 1.00 0.00 C ATOM 0 H MET A 15 -12.919 -5.054 19.859 1.00 0.00 H new ATOM 0 HA MET A 15 -11.582 -7.280 21.125 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.320 -5.419 21.982 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.518 -6.600 21.491 1.00 0.00 H new ATOM 0 HG2 MET A 15 -12.639 -8.158 22.854 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.621 -6.661 23.766 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.847 -9.875 23.553 1.00 0.00 H new ATOM 0 HE2 MET A 15 -15.152 -9.157 22.081 1.00 0.00 H new ATOM 0 HE3 MET A 15 -14.102 -10.015 23.233 1.00 0.00 H new ATOM 206 N GLY A 16 -12.320 -9.221 19.843 1.00 0.00 N ATOM 207 CA GLY A 16 -12.747 -10.477 19.166 1.00 0.00 C ATOM 208 C GLY A 16 -11.840 -10.711 17.957 1.00 0.00 C ATOM 209 O GLY A 16 -11.763 -11.815 17.464 1.00 0.00 O ATOM 0 H GLY A 16 -11.363 -9.236 20.195 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.684 -11.319 19.855 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.787 -10.402 18.850 1.00 0.00 H new ATOM 213 N LEU A 17 -11.185 -9.664 17.521 1.00 0.00 N ATOM 214 CA LEU A 17 -10.258 -9.719 16.352 1.00 0.00 C ATOM 215 C LEU A 17 -8.778 -9.657 16.795 1.00 0.00 C ATOM 216 O LEU A 17 -8.445 -8.981 17.749 1.00 0.00 O ATOM 217 CB LEU A 17 -10.578 -8.532 15.446 1.00 0.00 C ATOM 218 CG LEU A 17 -11.862 -8.750 14.609 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.322 -7.389 14.054 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.575 -9.677 13.413 1.00 0.00 C ATOM 0 H LEU A 17 -11.259 -8.739 17.945 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.398 -10.663 15.826 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.694 -7.636 16.055 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.737 -8.355 14.775 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.625 -9.200 15.244 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.227 -7.525 13.461 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.529 -6.710 14.881 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.537 -6.968 13.426 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.488 -9.819 12.836 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.811 -9.227 12.779 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.222 -10.642 13.777 1.00 0.00 H new ATOM 232 N MET A 18 -7.951 -10.373 16.073 1.00 0.00 N ATOM 233 CA MET A 18 -6.476 -10.441 16.333 1.00 0.00 C ATOM 234 C MET A 18 -5.828 -10.179 14.959 1.00 0.00 C ATOM 235 O MET A 18 -6.196 -9.204 14.340 1.00 0.00 O ATOM 236 CB MET A 18 -6.120 -11.853 16.892 1.00 0.00 C ATOM 237 CG MET A 18 -6.518 -12.972 15.909 1.00 0.00 C ATOM 238 SD MET A 18 -5.332 -14.316 15.649 1.00 0.00 S ATOM 239 CE MET A 18 -5.941 -15.459 16.914 1.00 0.00 C ATOM 0 H MET A 18 -8.252 -10.938 15.279 1.00 0.00 H new ATOM 0 HA MET A 18 -6.126 -9.720 17.071 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.050 -11.907 17.090 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.629 -12.007 17.844 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.452 -13.411 16.259 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.724 -12.513 14.942 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.159 -16.176 17.163 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.218 -14.899 17.807 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.814 -15.991 16.534 1.00 0.00 H new ATOM 249 N CYS A 19 -4.909 -10.996 14.494 1.00 0.00 N ATOM 250 CA CYS A 19 -4.294 -10.727 13.152 1.00 0.00 C ATOM 251 C CYS A 19 -3.663 -11.912 12.429 1.00 0.00 C ATOM 252 O CYS A 19 -2.801 -12.600 12.943 1.00 0.00 O ATOM 253 CB CYS A 19 -3.239 -9.642 13.302 1.00 0.00 C ATOM 254 SG CYS A 19 -3.358 -8.330 12.069 1.00 0.00 S ATOM 0 H CYS A 19 -4.563 -11.825 14.977 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.136 -10.434 12.526 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.323 -9.202 14.296 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.251 -10.098 13.238 1.00 0.00 H new ATOM 259 N SER A 20 -4.152 -12.085 11.228 1.00 0.00 N ATOM 260 CA SER A 20 -3.696 -13.159 10.315 1.00 0.00 C ATOM 261 C SER A 20 -2.579 -12.511 9.488 1.00 0.00 C ATOM 262 O SER A 20 -2.750 -12.198 8.325 1.00 0.00 O ATOM 263 CB SER A 20 -4.869 -13.605 9.412 1.00 0.00 C ATOM 264 OG SER A 20 -5.489 -14.653 10.141 1.00 0.00 O ATOM 0 H SER A 20 -4.883 -11.493 10.832 1.00 0.00 H new ATOM 0 HA SER A 20 -3.346 -14.048 10.840 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.562 -12.785 9.225 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.515 -13.950 8.441 1.00 0.00 H new ATOM 0 HG SER A 20 -6.028 -15.200 9.533 1.00 0.00 H new ATOM 270 N ARG A 21 -1.474 -12.330 10.169 1.00 0.00 N ATOM 271 CA ARG A 21 -0.228 -11.721 9.605 1.00 0.00 C ATOM 272 C ARG A 21 -0.298 -10.192 9.440 1.00 0.00 C ATOM 273 O ARG A 21 0.690 -9.576 9.086 1.00 0.00 O ATOM 274 CB ARG A 21 0.081 -12.382 8.227 1.00 0.00 C ATOM 275 CG ARG A 21 1.540 -12.099 7.861 1.00 0.00 C ATOM 276 CD ARG A 21 2.008 -13.065 6.762 1.00 0.00 C ATOM 277 NE ARG A 21 3.377 -12.640 6.331 1.00 0.00 N ATOM 278 CZ ARG A 21 3.971 -13.188 5.300 1.00 0.00 C ATOM 279 NH1 ARG A 21 3.380 -14.128 4.612 1.00 0.00 N ATOM 280 NH2 ARG A 21 5.163 -12.765 4.984 1.00 0.00 N ATOM 0 H ARG A 21 -1.383 -12.596 11.149 1.00 0.00 H new ATOM 0 HA ARG A 21 0.568 -11.911 10.325 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.094 -13.457 8.276 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.584 -11.985 7.460 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.644 -11.069 7.519 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.171 -12.207 8.743 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.026 -14.089 7.136 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.319 -13.046 5.918 1.00 0.00 H new ATOM 0 HE ARG A 21 3.858 -11.907 6.852 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.446 -14.443 4.876 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.852 -14.547 3.811 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.605 -12.029 5.534 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.653 -13.171 4.187 1.00 0.00 H new ATOM 294 N GLY A 22 -1.443 -9.614 9.701 1.00 0.00 N ATOM 295 CA GLY A 22 -1.575 -8.124 9.556 1.00 0.00 C ATOM 296 C GLY A 22 -2.968 -7.695 9.089 1.00 0.00 C ATOM 297 O GLY A 22 -3.146 -6.588 8.618 1.00 0.00 O ATOM 0 H GLY A 22 -2.287 -10.099 10.005 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.355 -7.650 10.512 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.832 -7.765 8.844 1.00 0.00 H new ATOM 301 N LYS A 23 -3.911 -8.588 9.233 1.00 0.00 N ATOM 302 CA LYS A 23 -5.325 -8.322 8.828 1.00 0.00 C ATOM 303 C LYS A 23 -6.180 -8.943 9.928 1.00 0.00 C ATOM 304 O LYS A 23 -5.966 -10.091 10.259 1.00 0.00 O ATOM 305 CB LYS A 23 -5.592 -9.001 7.485 1.00 0.00 C ATOM 306 CG LYS A 23 -4.970 -8.171 6.342 1.00 0.00 C ATOM 307 CD LYS A 23 -4.811 -9.046 5.076 1.00 0.00 C ATOM 308 CE LYS A 23 -3.592 -9.994 5.220 1.00 0.00 C ATOM 309 NZ LYS A 23 -4.042 -11.349 5.650 1.00 0.00 N ATOM 0 H LYS A 23 -3.756 -9.517 9.625 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.542 -7.260 8.711 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.171 -10.006 7.486 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.666 -9.105 7.328 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.601 -7.310 6.122 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.999 -7.783 6.650 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.717 -9.631 4.915 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.683 -8.409 4.201 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.062 -10.063 4.270 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.890 -9.588 5.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.547 -11.618 6.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.068 -11.336 5.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.825 -12.040 4.903 1.00 0.00 H new ATOM 323 N CYS A 24 -7.115 -8.205 10.469 1.00 0.00 N ATOM 324 CA CYS A 24 -7.958 -8.786 11.549 1.00 0.00 C ATOM 325 C CYS A 24 -8.785 -9.988 11.112 1.00 0.00 C ATOM 326 O CYS A 24 -9.304 -10.073 10.016 1.00 0.00 O ATOM 327 CB CYS A 24 -8.905 -7.711 12.102 1.00 0.00 C ATOM 328 SG CYS A 24 -8.188 -6.147 12.655 1.00 0.00 S ATOM 0 H CYS A 24 -7.327 -7.241 10.213 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.264 -9.138 12.312 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.641 -7.486 11.330 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.447 -8.145 12.942 1.00 0.00 H new ATOM 333 N VAL A 25 -8.848 -10.885 12.053 1.00 0.00 N ATOM 334 CA VAL A 25 -9.580 -12.163 11.925 1.00 0.00 C ATOM 335 C VAL A 25 -9.988 -12.517 13.350 1.00 0.00 C ATOM 336 O VAL A 25 -9.289 -12.196 14.289 1.00 0.00 O ATOM 337 CB VAL A 25 -8.663 -13.261 11.382 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.624 -13.219 9.842 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.232 -13.126 11.964 1.00 0.00 C ATOM 0 H VAL A 25 -8.391 -10.770 12.958 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.426 -12.076 11.243 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.067 -14.224 11.694 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.967 -14.007 9.473 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.629 -13.371 9.448 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.248 -12.250 9.514 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.600 -13.918 11.563 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.817 -12.156 11.689 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.272 -13.209 13.050 1.00 0.00 H new ATOM 349 N SER A 26 -11.107 -13.164 13.458 1.00 0.00 N ATOM 350 CA SER A 26 -11.639 -13.585 14.773 1.00 0.00 C ATOM 351 C SER A 26 -10.620 -14.480 15.479 1.00 0.00 C ATOM 352 O SER A 26 -9.946 -15.266 14.841 1.00 0.00 O ATOM 353 CB SER A 26 -12.991 -14.320 14.527 1.00 0.00 C ATOM 354 OG SER A 26 -12.709 -15.709 14.434 1.00 0.00 O ATOM 0 H SER A 26 -11.692 -13.426 12.664 1.00 0.00 H new ATOM 0 HA SER A 26 -11.815 -12.727 15.422 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.688 -14.124 15.342 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.461 -13.962 13.611 1.00 0.00 H new ATOM 0 HG SER A 26 -13.544 -16.204 14.303 1.00 0.00 H new ATOM 360 N ILE A 27 -10.546 -14.310 16.774 1.00 0.00 N ATOM 361 CA ILE A 27 -9.613 -15.105 17.629 1.00 0.00 C ATOM 362 C ILE A 27 -9.739 -16.609 17.327 1.00 0.00 C ATOM 363 O ILE A 27 -8.864 -17.388 17.650 1.00 0.00 O ATOM 364 CB ILE A 27 -9.922 -14.846 19.147 1.00 0.00 C ATOM 365 CG1 ILE A 27 -11.348 -14.328 19.463 1.00 0.00 C ATOM 366 CG2 ILE A 27 -8.955 -13.776 19.662 1.00 0.00 C ATOM 367 CD1 ILE A 27 -12.410 -15.213 18.840 1.00 0.00 C ATOM 0 H ILE A 27 -11.110 -13.634 17.289 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.594 -14.789 17.405 1.00 0.00 H new ATOM 0 HB ILE A 27 -9.819 -15.820 19.625 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.492 -14.290 20.543 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.457 -13.309 19.091 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.154 -13.582 20.716 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.929 -14.126 19.545 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.092 -12.857 19.092 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -13.398 -14.821 19.081 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.281 -15.230 17.758 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -12.316 -16.226 19.232 1.00 0.00 H new ATOM 379 N TYR A 28 -10.843 -16.950 16.711 1.00 0.00 N ATOM 380 CA TYR A 28 -11.125 -18.364 16.333 1.00 0.00 C ATOM 381 C TYR A 28 -10.324 -18.652 15.055 1.00 0.00 C ATOM 382 O TYR A 28 -9.521 -19.565 15.017 1.00 0.00 O ATOM 383 CB TYR A 28 -12.633 -18.538 16.066 1.00 0.00 C ATOM 384 CG TYR A 28 -13.462 -18.048 17.267 1.00 0.00 C ATOM 385 CD1 TYR A 28 -13.276 -18.601 18.521 1.00 0.00 C ATOM 386 CD2 TYR A 28 -14.403 -17.047 17.111 1.00 0.00 C ATOM 387 CE1 TYR A 28 -14.016 -18.160 19.598 1.00 0.00 C ATOM 388 CE2 TYR A 28 -15.141 -16.608 18.189 1.00 0.00 C ATOM 389 CZ TYR A 28 -14.955 -17.161 19.440 1.00 0.00 C ATOM 390 OH TYR A 28 -15.695 -16.721 20.517 1.00 0.00 O ATOM 0 H TYR A 28 -11.576 -16.290 16.450 1.00 0.00 H new ATOM 0 HA TYR A 28 -10.841 -19.051 17.130 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -12.915 -17.981 15.172 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -12.853 -19.587 15.870 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -12.545 -19.384 18.658 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -14.561 -16.606 16.138 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -13.860 -18.600 20.572 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -15.872 -15.824 18.054 1.00 0.00 H new ATOM 0 HH TYR A 28 -16.307 -16.013 20.226 1.00 0.00 H new ATOM 400 N GLY A 29 -10.578 -17.849 14.049 1.00 0.00 N ATOM 401 CA GLY A 29 -9.888 -17.985 12.735 1.00 0.00 C ATOM 402 C GLY A 29 -10.805 -17.639 11.556 1.00 0.00 C ATOM 403 O GLY A 29 -10.516 -18.011 10.433 1.00 0.00 O ATOM 0 H GLY A 29 -11.254 -17.086 14.090 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.015 -17.333 12.717 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.525 -19.007 12.622 1.00 0.00 H new ATOM 407 N GLU A 30 -11.877 -16.939 11.836 1.00 0.00 N ATOM 408 CA GLU A 30 -12.849 -16.542 10.765 1.00 0.00 C ATOM 409 C GLU A 30 -12.542 -15.141 10.199 1.00 0.00 C ATOM 410 O GLU A 30 -12.684 -14.973 8.999 1.00 0.00 O ATOM 411 CB GLU A 30 -14.255 -16.569 11.371 1.00 0.00 C ATOM 412 CG GLU A 30 -14.683 -18.033 11.618 1.00 0.00 C ATOM 413 CD GLU A 30 -15.636 -18.095 12.824 1.00 0.00 C ATOM 414 OE1 GLU A 30 -15.126 -17.974 13.927 1.00 0.00 O ATOM 415 OE2 GLU A 30 -16.819 -18.259 12.576 1.00 0.00 O ATOM 416 OXT GLU A 30 -12.181 -14.305 11.006 1.00 0.00 O ATOM 0 H GLU A 30 -12.124 -16.621 12.773 1.00 0.00 H new ATOM 0 HA GLU A 30 -12.770 -17.243 9.934 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.269 -16.012 12.308 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -14.961 -16.081 10.699 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -15.175 -18.433 10.732 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -13.806 -18.653 11.803 1.00 0.00 H new TER 423 GLU A 30