USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=10 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+ -145:sc= 0.0892 (180deg=0.00241) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0551 USER MOD Single : A 3 SER OG : rot -171:sc= -0.318 USER MOD Single : A 7 SER OG : rot 96:sc= 0.0936 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.168 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 154:sc= -0.149 (180deg=-0.218) USER MOD Single : A 20 SER OG : rot -162:sc= -2.57! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -130:sc= 0.387 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.821 3.925 18.858 1.00 0.00 N ATOM 2 CA SER A 1 -11.260 3.531 17.536 1.00 0.00 C ATOM 3 C SER A 1 -10.540 2.180 17.657 1.00 0.00 C ATOM 4 O SER A 1 -9.861 1.924 18.634 1.00 0.00 O ATOM 5 CB SER A 1 -10.261 4.602 17.043 1.00 0.00 C ATOM 6 OG SER A 1 -9.345 4.776 18.116 1.00 0.00 O ATOM 0 H1 SER A 1 -12.722 4.425 18.718 1.00 0.00 H new ATOM 0 H2 SER A 1 -11.983 3.074 19.434 1.00 0.00 H new ATOM 0 H3 SER A 1 -11.150 4.552 19.347 1.00 0.00 H new ATOM 0 HA SER A 1 -12.077 3.445 16.820 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.750 4.277 16.137 1.00 0.00 H new ATOM 0 HB3 SER A 1 -10.770 5.536 16.804 1.00 0.00 H new ATOM 0 HG SER A 1 -8.675 5.447 17.869 1.00 0.00 H new ATOM 14 N CYS A 2 -10.717 1.359 16.652 1.00 0.00 N ATOM 15 CA CYS A 2 -10.079 0.005 16.626 1.00 0.00 C ATOM 16 C CYS A 2 -10.040 -0.526 15.185 1.00 0.00 C ATOM 17 O CYS A 2 -10.806 -0.098 14.342 1.00 0.00 O ATOM 18 CB CYS A 2 -10.893 -0.953 17.508 1.00 0.00 C ATOM 19 SG CYS A 2 -12.586 -1.317 16.983 1.00 0.00 S ATOM 0 H CYS A 2 -11.287 1.573 15.834 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.060 0.076 17.005 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.349 -1.895 17.575 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.933 -0.535 18.514 1.00 0.00 H new ATOM 24 N SER A 3 -9.142 -1.449 14.954 1.00 0.00 N ATOM 25 CA SER A 3 -8.980 -2.064 13.603 1.00 0.00 C ATOM 26 C SER A 3 -10.010 -3.201 13.436 1.00 0.00 C ATOM 27 O SER A 3 -9.857 -4.273 13.985 1.00 0.00 O ATOM 28 CB SER A 3 -7.513 -2.571 13.514 1.00 0.00 C ATOM 29 OG SER A 3 -6.807 -1.512 12.884 1.00 0.00 O ATOM 0 H SER A 3 -8.501 -1.809 15.661 1.00 0.00 H new ATOM 0 HA SER A 3 -9.163 -1.354 12.797 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.107 -2.786 14.502 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.446 -3.492 12.935 1.00 0.00 H new ATOM 0 HG SER A 3 -5.899 -1.809 12.665 1.00 0.00 H new ATOM 35 N GLY A 4 -11.049 -2.943 12.683 1.00 0.00 N ATOM 36 CA GLY A 4 -12.101 -3.972 12.455 1.00 0.00 C ATOM 37 C GLY A 4 -11.591 -5.016 11.452 1.00 0.00 C ATOM 38 O GLY A 4 -10.454 -4.964 11.031 1.00 0.00 O ATOM 0 H GLY A 4 -11.212 -2.053 12.213 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.362 -4.455 13.397 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.008 -3.501 12.076 1.00 0.00 H new ATOM 42 N ARG A 5 -12.443 -5.939 11.090 1.00 0.00 N ATOM 43 CA ARG A 5 -12.062 -7.014 10.122 1.00 0.00 C ATOM 44 C ARG A 5 -11.204 -6.566 8.924 1.00 0.00 C ATOM 45 O ARG A 5 -11.576 -5.699 8.157 1.00 0.00 O ATOM 46 CB ARG A 5 -13.362 -7.687 9.608 1.00 0.00 C ATOM 47 CG ARG A 5 -13.762 -8.812 10.593 1.00 0.00 C ATOM 48 CD ARG A 5 -15.037 -9.513 10.108 1.00 0.00 C ATOM 49 NE ARG A 5 -15.313 -10.662 11.028 1.00 0.00 N ATOM 50 CZ ARG A 5 -16.389 -11.398 10.911 1.00 0.00 C ATOM 51 NH1 ARG A 5 -17.271 -11.160 9.977 1.00 0.00 N ATOM 52 NH2 ARG A 5 -16.535 -12.372 11.765 1.00 0.00 N ATOM 0 H ARG A 5 -13.403 -5.995 11.429 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.422 -7.702 10.674 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.163 -6.951 9.529 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.206 -8.096 8.610 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.951 -9.535 10.679 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.924 -8.395 11.587 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.876 -8.818 10.105 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.912 -9.866 9.084 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.643 -10.877 11.767 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -17.127 -10.390 9.324 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -18.104 -11.744 9.901 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -15.828 -12.532 12.482 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.357 -12.974 11.716 1.00 0.00 H new ATOM 66 N ASP A 6 -10.066 -7.216 8.859 1.00 0.00 N ATOM 67 CA ASP A 6 -9.009 -7.025 7.811 1.00 0.00 C ATOM 68 C ASP A 6 -8.051 -5.844 8.026 1.00 0.00 C ATOM 69 O ASP A 6 -7.175 -5.613 7.216 1.00 0.00 O ATOM 70 CB ASP A 6 -9.678 -6.861 6.423 1.00 0.00 C ATOM 71 CG ASP A 6 -8.776 -7.498 5.348 1.00 0.00 C ATOM 72 OD1 ASP A 6 -8.880 -8.706 5.201 1.00 0.00 O ATOM 73 OD2 ASP A 6 -8.034 -6.749 4.737 1.00 0.00 O ATOM 0 H ASP A 6 -9.811 -7.926 9.546 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.394 -7.922 7.880 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.659 -7.336 6.420 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.835 -5.805 6.204 1.00 0.00 H new ATOM 78 N SER A 7 -8.227 -5.126 9.102 1.00 0.00 N ATOM 79 CA SER A 7 -7.334 -3.954 9.391 1.00 0.00 C ATOM 80 C SER A 7 -5.988 -4.421 9.982 1.00 0.00 C ATOM 81 O SER A 7 -5.909 -5.499 10.539 1.00 0.00 O ATOM 82 CB SER A 7 -8.076 -3.045 10.371 1.00 0.00 C ATOM 83 OG SER A 7 -9.198 -2.578 9.636 1.00 0.00 O ATOM 0 H SER A 7 -8.952 -5.297 9.799 1.00 0.00 H new ATOM 0 HA SER A 7 -7.105 -3.414 8.472 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.384 -3.590 11.264 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.446 -2.220 10.703 1.00 0.00 H new ATOM 0 HG SER A 7 -9.977 -3.137 9.839 1.00 0.00 H new ATOM 89 N ARG A 8 -4.972 -3.598 9.840 1.00 0.00 N ATOM 90 CA ARG A 8 -3.608 -3.935 10.367 1.00 0.00 C ATOM 91 C ARG A 8 -3.621 -4.231 11.876 1.00 0.00 C ATOM 92 O ARG A 8 -4.198 -3.493 12.651 1.00 0.00 O ATOM 93 CB ARG A 8 -2.652 -2.750 10.044 1.00 0.00 C ATOM 94 CG ARG A 8 -2.977 -1.476 10.873 1.00 0.00 C ATOM 95 CD ARG A 8 -2.043 -1.401 12.101 1.00 0.00 C ATOM 96 NE ARG A 8 -0.659 -1.092 11.620 1.00 0.00 N ATOM 97 CZ ARG A 8 0.402 -1.405 12.324 1.00 0.00 C ATOM 98 NH1 ARG A 8 0.290 -2.002 13.483 1.00 0.00 N ATOM 99 NH2 ARG A 8 1.571 -1.103 11.829 1.00 0.00 N ATOM 0 H ARG A 8 -5.032 -2.693 9.374 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.260 -4.847 9.882 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.624 -3.054 10.240 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.718 -2.514 8.982 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.853 -0.587 10.255 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.018 -1.497 11.196 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.386 -0.631 12.792 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.054 -2.346 12.645 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.538 -0.626 10.721 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.633 -2.231 13.852 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.126 -2.238 14.018 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.637 -0.639 10.923 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.419 -1.331 12.348 1.00 0.00 H new ATOM 113 N CYS A 9 -2.988 -5.322 12.235 1.00 0.00 N ATOM 114 CA CYS A 9 -2.905 -5.766 13.656 1.00 0.00 C ATOM 115 C CYS A 9 -1.757 -6.775 13.887 1.00 0.00 C ATOM 116 O CYS A 9 -1.075 -7.126 12.943 1.00 0.00 O ATOM 117 CB CYS A 9 -4.204 -6.405 13.946 1.00 0.00 C ATOM 118 SG CYS A 9 -4.909 -7.282 12.530 1.00 0.00 S ATOM 0 H CYS A 9 -2.512 -5.940 11.578 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.698 -4.918 14.309 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.079 -7.106 14.772 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.909 -5.643 14.279 1.00 0.00 H new HETATM 123 N HYP A 10 -1.554 -7.216 15.117 1.00 0.00 N HETATM 124 CA HYP A 10 -2.189 -6.747 16.397 1.00 0.00 C HETATM 125 C HYP A 10 -1.207 -5.785 17.128 1.00 0.00 C HETATM 126 O HYP A 10 -0.162 -5.500 16.573 1.00 0.00 O HETATM 127 CB HYP A 10 -2.429 -8.016 17.166 1.00 0.00 C HETATM 128 CG HYP A 10 -1.367 -9.030 16.605 1.00 0.00 C HETATM 129 CD HYP A 10 -0.660 -8.365 15.398 1.00 0.00 C HETATM 130 OD1 HYP A 10 -2.130 -10.099 16.063 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.583 -9.041 14.546 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.353 -8.045 15.643 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.650 -9.335 17.367 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.527 -10.775 15.690 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.300 -7.860 18.237 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.444 -8.383 17.017 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.115 -6.189 16.262 1.00 0.00 H new HETATM 138 N HYP A 11 -1.520 -5.298 18.319 1.00 0.00 N HETATM 139 CA HYP A 11 -2.782 -5.485 19.108 1.00 0.00 C HETATM 140 C HYP A 11 -3.668 -4.268 18.800 1.00 0.00 C HETATM 141 O HYP A 11 -4.168 -3.594 19.681 1.00 0.00 O HETATM 142 CB HYP A 11 -2.316 -5.545 20.560 1.00 0.00 C HETATM 143 CG HYP A 11 -0.939 -4.811 20.559 1.00 0.00 C HETATM 144 CD HYP A 11 -0.571 -4.461 19.098 1.00 0.00 C HETATM 145 OD1 HYP A 11 0.011 -5.792 20.953 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.467 -4.706 18.871 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.701 -3.399 18.890 1.00 0.00 H new HETATM 0 HG HYP A 11 -0.962 -3.924 21.192 1.00 0.00 H new HETATM 0 HD1 HYP A 11 0.906 -5.392 20.971 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -3.027 -5.055 21.225 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.217 -6.575 20.903 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.363 -6.379 18.879 1.00 0.00 H new ATOM 153 N VAL A 12 -3.822 -4.042 17.527 1.00 0.00 N ATOM 154 CA VAL A 12 -4.639 -2.897 17.028 1.00 0.00 C ATOM 155 C VAL A 12 -6.114 -3.229 16.811 1.00 0.00 C ATOM 156 O VAL A 12 -6.973 -2.381 16.963 1.00 0.00 O ATOM 157 CB VAL A 12 -4.044 -2.403 15.693 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.601 -1.003 15.335 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.498 -2.321 15.781 1.00 0.00 C ATOM 0 H VAL A 12 -3.407 -4.615 16.793 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.601 -2.132 17.803 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.326 -3.117 14.919 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.170 -0.671 14.390 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.686 -1.056 15.240 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.340 -0.295 16.122 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.097 -1.971 14.830 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.215 -1.626 16.572 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.093 -3.308 16.003 1.00 0.00 H new ATOM 169 N CYS A 13 -6.371 -4.457 16.451 1.00 0.00 N ATOM 170 CA CYS A 13 -7.776 -4.874 16.204 1.00 0.00 C ATOM 171 C CYS A 13 -8.798 -4.699 17.324 1.00 0.00 C ATOM 172 O CYS A 13 -8.490 -4.571 18.493 1.00 0.00 O ATOM 173 CB CYS A 13 -7.783 -6.325 15.789 1.00 0.00 C ATOM 174 SG CYS A 13 -6.974 -6.705 14.223 1.00 0.00 S ATOM 0 H CYS A 13 -5.670 -5.186 16.318 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.110 -4.177 15.435 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.303 -6.909 16.574 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.818 -6.660 15.731 1.00 0.00 H new ATOM 179 N CYS A 14 -10.011 -4.710 16.841 1.00 0.00 N ATOM 180 CA CYS A 14 -11.237 -4.564 17.663 1.00 0.00 C ATOM 181 C CYS A 14 -11.470 -5.820 18.510 1.00 0.00 C ATOM 182 O CYS A 14 -10.770 -6.804 18.374 1.00 0.00 O ATOM 183 CB CYS A 14 -12.401 -4.313 16.692 1.00 0.00 C ATOM 184 SG CYS A 14 -12.326 -2.825 15.668 1.00 0.00 S ATOM 0 H CYS A 14 -10.206 -4.822 15.846 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.145 -3.732 18.361 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.478 -5.175 16.029 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.322 -4.275 17.273 1.00 0.00 H new ATOM 189 N MET A 15 -12.459 -5.737 19.364 1.00 0.00 N ATOM 190 CA MET A 15 -12.801 -6.882 20.251 1.00 0.00 C ATOM 191 C MET A 15 -13.223 -8.128 19.445 1.00 0.00 C ATOM 192 O MET A 15 -14.171 -8.101 18.683 1.00 0.00 O ATOM 193 CB MET A 15 -13.937 -6.428 21.202 1.00 0.00 C ATOM 194 CG MET A 15 -15.220 -6.064 20.428 1.00 0.00 C ATOM 195 SD MET A 15 -16.251 -4.743 21.111 1.00 0.00 S ATOM 196 CE MET A 15 -15.410 -3.342 20.331 1.00 0.00 C ATOM 0 H MET A 15 -13.049 -4.913 19.483 1.00 0.00 H new ATOM 0 HA MET A 15 -11.920 -7.171 20.824 1.00 0.00 H new ATOM 0 HB2 MET A 15 -14.155 -7.224 21.914 1.00 0.00 H new ATOM 0 HB3 MET A 15 -13.604 -5.566 21.780 1.00 0.00 H new ATOM 0 HG2 MET A 15 -14.934 -5.780 19.415 1.00 0.00 H new ATOM 0 HG3 MET A 15 -15.832 -6.962 20.347 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.898 -2.414 20.627 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.367 -3.321 20.648 1.00 0.00 H new ATOM 0 HE3 MET A 15 -15.457 -3.447 19.247 1.00 0.00 H new ATOM 206 N GLY A 16 -12.477 -9.182 19.647 1.00 0.00 N ATOM 207 CA GLY A 16 -12.732 -10.481 18.957 1.00 0.00 C ATOM 208 C GLY A 16 -11.799 -10.637 17.757 1.00 0.00 C ATOM 209 O GLY A 16 -11.626 -11.730 17.261 1.00 0.00 O ATOM 0 H GLY A 16 -11.678 -9.196 20.281 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.581 -11.306 19.653 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.770 -10.528 18.628 1.00 0.00 H new ATOM 213 N LEU A 17 -11.226 -9.545 17.324 1.00 0.00 N ATOM 214 CA LEU A 17 -10.296 -9.559 16.163 1.00 0.00 C ATOM 215 C LEU A 17 -8.818 -9.547 16.601 1.00 0.00 C ATOM 216 O LEU A 17 -8.457 -8.856 17.532 1.00 0.00 O ATOM 217 CB LEU A 17 -10.589 -8.326 15.314 1.00 0.00 C ATOM 218 CG LEU A 17 -11.911 -8.457 14.532 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.349 -7.055 14.045 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.704 -9.344 13.296 1.00 0.00 C ATOM 0 H LEU A 17 -11.369 -8.624 17.738 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.453 -10.478 15.598 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.635 -7.447 15.957 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.769 -8.166 14.614 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.666 -8.897 15.184 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.284 -7.138 13.491 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.494 -6.400 14.904 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.578 -6.638 13.397 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.643 -9.431 12.749 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.948 -8.897 12.650 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.374 -10.334 13.610 1.00 0.00 H new ATOM 232 N MET A 18 -8.023 -10.324 15.904 1.00 0.00 N ATOM 233 CA MET A 18 -6.553 -10.428 16.183 1.00 0.00 C ATOM 234 C MET A 18 -5.903 -10.199 14.809 1.00 0.00 C ATOM 235 O MET A 18 -6.274 -9.239 14.170 1.00 0.00 O ATOM 236 CB MET A 18 -6.232 -11.842 16.761 1.00 0.00 C ATOM 237 CG MET A 18 -6.616 -12.982 15.800 1.00 0.00 C ATOM 238 SD MET A 18 -5.486 -14.393 15.713 1.00 0.00 S ATOM 239 CE MET A 18 -6.026 -15.243 17.218 1.00 0.00 C ATOM 0 H MET A 18 -8.341 -10.908 15.130 1.00 0.00 H new ATOM 0 HA MET A 18 -6.188 -9.713 16.921 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.167 -11.905 16.984 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.764 -11.973 17.704 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.600 -13.352 16.088 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.714 -12.563 14.798 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.818 -16.309 17.128 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.489 -14.840 18.076 1.00 0.00 H new ATOM 0 HE3 MET A 18 -7.097 -15.092 17.357 1.00 0.00 H new ATOM 249 N CYS A 19 -4.982 -11.015 14.355 1.00 0.00 N ATOM 250 CA CYS A 19 -4.383 -10.749 13.007 1.00 0.00 C ATOM 251 C CYS A 19 -3.814 -11.951 12.261 1.00 0.00 C ATOM 252 O CYS A 19 -2.975 -12.678 12.756 1.00 0.00 O ATOM 253 CB CYS A 19 -3.286 -9.704 13.157 1.00 0.00 C ATOM 254 SG CYS A 19 -3.350 -8.402 11.908 1.00 0.00 S ATOM 0 H CYS A 19 -4.625 -11.835 14.845 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.219 -10.412 12.394 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.360 -9.251 14.146 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.316 -10.198 13.105 1.00 0.00 H new ATOM 259 N SER A 20 -4.334 -12.088 11.067 1.00 0.00 N ATOM 260 CA SER A 20 -3.935 -13.174 10.138 1.00 0.00 C ATOM 261 C SER A 20 -2.741 -12.601 9.358 1.00 0.00 C ATOM 262 O SER A 20 -2.818 -12.340 8.172 1.00 0.00 O ATOM 263 CB SER A 20 -5.118 -13.501 9.197 1.00 0.00 C ATOM 264 OG SER A 20 -5.833 -14.512 9.890 1.00 0.00 O ATOM 0 H SER A 20 -5.046 -11.463 10.690 1.00 0.00 H new ATOM 0 HA SER A 20 -3.668 -14.101 10.646 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.740 -12.624 9.016 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.771 -13.851 8.225 1.00 0.00 H new ATOM 0 HG SER A 20 -6.421 -14.984 9.264 1.00 0.00 H new ATOM 270 N ARG A 21 -1.673 -12.420 10.096 1.00 0.00 N ATOM 271 CA ARG A 21 -0.380 -11.875 9.576 1.00 0.00 C ATOM 272 C ARG A 21 -0.412 -10.357 9.309 1.00 0.00 C ATOM 273 O ARG A 21 0.592 -9.786 8.928 1.00 0.00 O ATOM 274 CB ARG A 21 0.000 -12.627 8.267 1.00 0.00 C ATOM 275 CG ARG A 21 1.494 -12.422 7.999 1.00 0.00 C ATOM 276 CD ARG A 21 2.008 -13.483 7.010 1.00 0.00 C ATOM 277 NE ARG A 21 1.359 -13.236 5.684 1.00 0.00 N ATOM 278 CZ ARG A 21 1.573 -14.021 4.658 1.00 0.00 C ATOM 279 NH1 ARG A 21 2.368 -15.053 4.763 1.00 0.00 N ATOM 280 NH2 ARG A 21 0.970 -13.739 3.536 1.00 0.00 N ATOM 0 H ARG A 21 -1.646 -12.641 11.091 1.00 0.00 H new ATOM 0 HA ARG A 21 0.367 -12.035 10.353 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.224 -13.689 8.363 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.589 -12.251 7.431 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.665 -11.424 7.594 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.051 -12.486 8.934 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.093 -13.425 6.919 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.771 -14.485 7.369 1.00 0.00 H new ATOM 0 HE ARG A 21 0.735 -12.437 5.577 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.829 -15.254 5.651 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.528 -15.658 3.957 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.354 -12.928 3.478 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.114 -14.330 2.717 1.00 0.00 H new ATOM 294 N GLY A 22 -1.547 -9.736 9.517 1.00 0.00 N ATOM 295 CA GLY A 22 -1.637 -8.255 9.272 1.00 0.00 C ATOM 296 C GLY A 22 -3.033 -7.781 8.850 1.00 0.00 C ATOM 297 O GLY A 22 -3.182 -6.676 8.364 1.00 0.00 O ATOM 0 H GLY A 22 -2.406 -10.179 9.841 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.343 -7.728 10.180 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.921 -7.980 8.498 1.00 0.00 H new ATOM 301 N LYS A 23 -4.009 -8.627 9.045 1.00 0.00 N ATOM 302 CA LYS A 23 -5.422 -8.293 8.682 1.00 0.00 C ATOM 303 C LYS A 23 -6.278 -8.866 9.806 1.00 0.00 C ATOM 304 O LYS A 23 -6.114 -10.020 10.143 1.00 0.00 O ATOM 305 CB LYS A 23 -5.771 -8.959 7.348 1.00 0.00 C ATOM 306 CG LYS A 23 -5.173 -8.136 6.189 1.00 0.00 C ATOM 307 CD LYS A 23 -5.424 -8.857 4.845 1.00 0.00 C ATOM 308 CE LYS A 23 -4.288 -9.859 4.568 1.00 0.00 C ATOM 309 NZ LYS A 23 -4.589 -10.630 3.330 1.00 0.00 N ATOM 0 H LYS A 23 -3.886 -9.555 9.449 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.582 -7.221 8.569 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.381 -9.976 7.325 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.853 -9.030 7.237 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.622 -7.143 6.168 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.103 -7.999 6.343 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.381 -9.378 4.875 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.483 -8.128 4.037 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.342 -9.329 4.457 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.176 -10.539 5.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.820 -11.305 3.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.483 -11.148 3.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.675 -9.976 2.526 1.00 0.00 H new ATOM 323 N CYS A 24 -7.157 -8.071 10.362 1.00 0.00 N ATOM 324 CA CYS A 24 -8.008 -8.591 11.467 1.00 0.00 C ATOM 325 C CYS A 24 -8.889 -9.750 11.033 1.00 0.00 C ATOM 326 O CYS A 24 -9.441 -9.781 9.951 1.00 0.00 O ATOM 327 CB CYS A 24 -8.889 -7.459 12.015 1.00 0.00 C ATOM 328 SG CYS A 24 -8.058 -5.996 12.674 1.00 0.00 S ATOM 0 H CYS A 24 -7.319 -7.098 10.101 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.337 -8.964 12.241 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.556 -7.135 11.216 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.516 -7.873 12.805 1.00 0.00 H new ATOM 333 N VAL A 25 -8.967 -10.676 11.946 1.00 0.00 N ATOM 334 CA VAL A 25 -9.764 -11.906 11.758 1.00 0.00 C ATOM 335 C VAL A 25 -10.269 -12.330 13.130 1.00 0.00 C ATOM 336 O VAL A 25 -9.579 -12.187 14.120 1.00 0.00 O ATOM 337 CB VAL A 25 -8.888 -13.018 11.184 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.775 -12.882 9.651 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.475 -12.990 11.832 1.00 0.00 C ATOM 0 H VAL A 25 -8.491 -10.622 12.846 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.588 -11.722 11.069 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.357 -13.975 11.414 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.147 -13.683 9.260 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.768 -12.949 9.206 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.330 -11.918 9.403 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.866 -13.789 11.410 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.002 -12.029 11.632 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.566 -13.132 12.909 1.00 0.00 H new ATOM 349 N SER A 26 -11.468 -12.834 13.118 1.00 0.00 N ATOM 350 CA SER A 26 -12.130 -13.309 14.353 1.00 0.00 C ATOM 351 C SER A 26 -11.327 -14.470 14.913 1.00 0.00 C ATOM 352 O SER A 26 -11.029 -15.400 14.193 1.00 0.00 O ATOM 353 CB SER A 26 -13.541 -13.750 13.998 1.00 0.00 C ATOM 354 OG SER A 26 -14.231 -12.532 13.761 1.00 0.00 O ATOM 0 H SER A 26 -12.031 -12.938 12.274 1.00 0.00 H new ATOM 0 HA SER A 26 -12.182 -12.521 15.104 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.549 -14.392 13.117 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.998 -14.317 14.809 1.00 0.00 H new ATOM 0 HG SER A 26 -15.068 -12.526 14.270 1.00 0.00 H new ATOM 360 N ILE A 27 -10.999 -14.365 16.174 1.00 0.00 N ATOM 361 CA ILE A 27 -10.213 -15.419 16.886 1.00 0.00 C ATOM 362 C ILE A 27 -10.728 -16.823 16.555 1.00 0.00 C ATOM 363 O ILE A 27 -9.989 -17.789 16.529 1.00 0.00 O ATOM 364 CB ILE A 27 -10.301 -15.189 18.417 1.00 0.00 C ATOM 365 CG1 ILE A 27 -11.732 -15.388 19.018 1.00 0.00 C ATOM 366 CG2 ILE A 27 -9.687 -13.813 18.812 1.00 0.00 C ATOM 367 CD1 ILE A 27 -12.717 -14.323 18.542 1.00 0.00 C ATOM 0 H ILE A 27 -11.251 -13.568 16.758 1.00 0.00 H new ATOM 0 HA ILE A 27 -9.177 -15.348 16.553 1.00 0.00 H new ATOM 0 HB ILE A 27 -9.700 -15.977 18.870 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -12.105 -16.374 18.741 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.673 -15.364 20.106 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.762 -13.677 19.891 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.639 -13.783 18.514 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -10.230 -13.014 18.307 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -13.695 -14.506 18.988 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.361 -13.338 18.842 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -12.800 -14.364 17.456 1.00 0.00 H new ATOM 379 N TYR A 28 -12.012 -16.848 16.311 1.00 0.00 N ATOM 380 CA TYR A 28 -12.733 -18.105 15.964 1.00 0.00 C ATOM 381 C TYR A 28 -12.175 -18.703 14.664 1.00 0.00 C ATOM 382 O TYR A 28 -11.696 -19.821 14.654 1.00 0.00 O ATOM 383 CB TYR A 28 -14.233 -17.784 15.803 1.00 0.00 C ATOM 384 CG TYR A 28 -14.799 -17.101 17.063 1.00 0.00 C ATOM 385 CD1 TYR A 28 -14.643 -17.668 18.316 1.00 0.00 C ATOM 386 CD2 TYR A 28 -15.479 -15.902 16.957 1.00 0.00 C ATOM 387 CE1 TYR A 28 -15.157 -17.048 19.436 1.00 0.00 C ATOM 388 CE2 TYR A 28 -15.992 -15.283 18.078 1.00 0.00 C ATOM 389 CZ TYR A 28 -15.835 -15.853 19.324 1.00 0.00 C ATOM 390 OH TYR A 28 -16.347 -15.233 20.445 1.00 0.00 O ATOM 0 H TYR A 28 -12.608 -16.021 16.339 1.00 0.00 H new ATOM 0 HA TYR A 28 -12.594 -18.838 16.759 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -14.377 -17.135 14.939 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -14.785 -18.703 15.607 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -14.114 -18.604 18.418 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -15.610 -15.445 15.987 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -15.027 -17.502 20.407 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -16.520 -14.346 17.979 1.00 0.00 H new ATOM 0 HH TYR A 28 -16.793 -14.400 20.183 1.00 0.00 H new ATOM 400 N GLY A 29 -12.255 -17.933 13.607 1.00 0.00 N ATOM 401 CA GLY A 29 -11.749 -18.388 12.277 1.00 0.00 C ATOM 402 C GLY A 29 -10.222 -18.514 12.294 1.00 0.00 C ATOM 403 O GLY A 29 -9.664 -19.485 11.820 1.00 0.00 O ATOM 0 H GLY A 29 -12.656 -16.995 13.611 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.196 -19.349 12.022 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.052 -17.680 11.505 1.00 0.00 H new ATOM 407 N GLU A 30 -9.611 -17.504 12.854 1.00 0.00 N ATOM 408 CA GLU A 30 -8.135 -17.409 12.984 1.00 0.00 C ATOM 409 C GLU A 30 -7.869 -16.615 14.280 1.00 0.00 C ATOM 410 O GLU A 30 -7.387 -17.242 15.207 1.00 0.00 O ATOM 411 CB GLU A 30 -7.576 -16.663 11.763 1.00 0.00 C ATOM 412 CG GLU A 30 -7.315 -17.626 10.581 1.00 0.00 C ATOM 413 CD GLU A 30 -8.274 -17.276 9.430 1.00 0.00 C ATOM 414 OE1 GLU A 30 -7.937 -16.336 8.729 1.00 0.00 O ATOM 415 OE2 GLU A 30 -9.279 -17.960 9.322 1.00 0.00 O ATOM 416 OXT GLU A 30 -8.167 -15.429 14.275 1.00 0.00 O ATOM 0 H GLU A 30 -10.106 -16.703 13.245 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.657 -18.387 13.028 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -8.279 -15.889 11.455 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.648 -16.160 12.036 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.280 -17.542 10.248 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.466 -18.659 10.896 1.00 0.00 H new TER 423 GLU A 30