USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 219 hydrogens (0 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 Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 130:sc= 0.343 USER MOD Single : A 23 ASN : amide:sc= 0.203 K(o=0.2,f=-4.5!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.0059) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N CYS A 4 -10.213 4.942 -1.526 1.00 0.00 N ATOM 64 CA CYS A 4 -9.295 4.697 -2.639 1.00 0.00 C ATOM 65 C CYS A 4 -9.873 3.634 -3.592 1.00 0.00 C ATOM 66 O CYS A 4 -9.874 2.442 -3.275 1.00 0.00 O ATOM 67 CB CYS A 4 -7.913 4.288 -2.100 1.00 0.00 C ATOM 68 SG CYS A 4 -7.233 5.372 -0.811 1.00 0.00 S ATOM 0 HA CYS A 4 -9.173 5.616 -3.212 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.981 3.276 -1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.211 4.256 -2.933 1.00 0.00 H new ATOM 73 N ALA A 5 -10.391 4.067 -4.745 1.00 0.00 N ATOM 74 CA ALA A 5 -10.994 3.239 -5.798 1.00 0.00 C ATOM 75 C ALA A 5 -9.952 2.398 -6.583 1.00 0.00 C ATOM 76 O ALA A 5 -9.837 2.482 -7.809 1.00 0.00 O ATOM 77 CB ALA A 5 -11.832 4.157 -6.702 1.00 0.00 C ATOM 0 H ALA A 5 -10.402 5.059 -4.984 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.642 2.491 -5.342 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -12.292 3.566 -7.494 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -12.610 4.639 -6.110 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -11.189 4.918 -7.144 1.00 0.00 H new ATOM 83 N CYS A 6 -9.171 1.592 -5.860 1.00 0.00 N ATOM 84 CA CYS A 6 -8.148 0.691 -6.382 1.00 0.00 C ATOM 85 C CYS A 6 -8.735 -0.422 -7.286 1.00 0.00 C ATOM 86 O CYS A 6 -9.919 -0.761 -7.160 1.00 0.00 O ATOM 87 CB CYS A 6 -7.396 0.105 -5.175 1.00 0.00 C ATOM 88 SG CYS A 6 -6.381 1.312 -4.271 1.00 0.00 S ATOM 0 H CYS A 6 -9.241 1.550 -4.843 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.467 1.247 -7.026 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.120 -0.331 -4.487 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.755 -0.706 -5.520 1.00 0.00 H new ATOM 93 N PRO A 7 -7.923 -1.023 -8.181 1.00 0.00 N ATOM 94 CA PRO A 7 -8.371 -2.085 -9.088 1.00 0.00 C ATOM 95 C PRO A 7 -8.792 -3.364 -8.346 1.00 0.00 C ATOM 96 O PRO A 7 -8.311 -3.657 -7.246 1.00 0.00 O ATOM 97 CB PRO A 7 -7.198 -2.319 -10.049 1.00 0.00 C ATOM 98 CG PRO A 7 -5.975 -1.846 -9.265 1.00 0.00 C ATOM 99 CD PRO A 7 -6.527 -0.690 -8.439 1.00 0.00 C ATOM 0 HA PRO A 7 -9.272 -1.790 -9.625 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.113 -3.370 -10.325 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.321 -1.755 -10.974 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.569 -2.636 -8.633 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.171 -1.522 -9.926 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.973 -0.575 -7.507 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.442 0.253 -8.979 1.00 0.00 H new ATOM 107 N LYS A 8 -9.667 -4.157 -8.984 1.00 0.00 N ATOM 108 CA LYS A 8 -10.181 -5.453 -8.486 1.00 0.00 C ATOM 109 C LYS A 8 -9.099 -6.512 -8.233 1.00 0.00 C ATOM 110 O LYS A 8 -9.288 -7.427 -7.429 1.00 0.00 O ATOM 111 CB LYS A 8 -11.249 -5.998 -9.453 1.00 0.00 C ATOM 112 CG LYS A 8 -10.781 -6.213 -10.908 1.00 0.00 C ATOM 113 CD LYS A 8 -11.796 -6.991 -11.761 1.00 0.00 C ATOM 114 CE LYS A 8 -13.120 -6.234 -11.954 1.00 0.00 C ATOM 115 NZ LYS A 8 -14.067 -7.004 -12.805 1.00 0.00 N ATOM 0 H LYS A 8 -10.053 -3.909 -9.895 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.619 -5.247 -7.509 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.616 -6.948 -9.064 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.094 -5.309 -9.460 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.595 -5.244 -11.370 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.833 -6.751 -10.902 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.358 -7.201 -12.737 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.998 -7.952 -11.289 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.576 -6.041 -10.983 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.923 -5.265 -12.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.950 -6.466 -12.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.641 -7.166 -13.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.273 -7.919 -12.355 1.00 0.00 H new ATOM 129 N ILE A 9 -7.981 -6.382 -8.941 1.00 0.00 N ATOM 130 CA ILE A 9 -6.808 -7.265 -8.914 1.00 0.00 C ATOM 131 C ILE A 9 -6.198 -7.416 -7.517 1.00 0.00 C ATOM 132 O ILE A 9 -6.125 -6.479 -6.718 1.00 0.00 O ATOM 133 CB ILE A 9 -5.781 -6.771 -9.962 1.00 0.00 C ATOM 134 CG1 ILE A 9 -4.766 -7.843 -10.417 1.00 0.00 C ATOM 135 CG2 ILE A 9 -5.000 -5.538 -9.480 1.00 0.00 C ATOM 136 CD1 ILE A 9 -5.399 -9.050 -11.121 1.00 0.00 C ATOM 0 H ILE A 9 -7.857 -5.608 -9.593 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.130 -8.272 -9.180 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.400 -6.511 -10.821 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.044 -7.381 -11.091 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.211 -8.194 -9.547 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.293 -5.231 -10.251 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.695 -4.723 -9.279 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.457 -5.785 -8.567 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.618 -9.755 -11.408 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.099 -9.540 -10.444 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.930 -8.714 -12.012 1.00 0.00 H new ATOM 148 N LEU A 10 -5.711 -8.624 -7.261 1.00 0.00 N ATOM 149 CA LEU A 10 -5.107 -9.072 -6.016 1.00 0.00 C ATOM 150 C LEU A 10 -3.663 -9.504 -6.309 1.00 0.00 C ATOM 151 O LEU A 10 -3.425 -10.522 -6.963 1.00 0.00 O ATOM 152 CB LEU A 10 -6.018 -10.167 -5.425 1.00 0.00 C ATOM 153 CG LEU A 10 -5.401 -10.966 -4.270 1.00 0.00 C ATOM 154 CD1 LEU A 10 -4.963 -10.091 -3.092 1.00 0.00 C ATOM 155 CD2 LEU A 10 -6.407 -11.991 -3.748 1.00 0.00 C ATOM 0 H LEU A 10 -5.730 -9.363 -7.964 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.032 -8.292 -5.258 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.940 -9.702 -5.075 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.293 -10.859 -6.221 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.514 -11.449 -4.680 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.536 -10.720 -2.311 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.215 -9.374 -3.430 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.826 -9.556 -2.696 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.961 -12.554 -2.928 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.299 -11.476 -3.391 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.680 -12.675 -4.552 1.00 0.00 H new ATOM 167 N LYS A 11 -2.707 -8.691 -5.849 1.00 0.00 N ATOM 168 CA LYS A 11 -1.258 -8.879 -5.997 1.00 0.00 C ATOM 169 C LYS A 11 -0.603 -8.742 -4.610 1.00 0.00 C ATOM 170 O LYS A 11 -0.104 -7.664 -4.285 1.00 0.00 O ATOM 171 CB LYS A 11 -0.723 -7.897 -7.061 1.00 0.00 C ATOM 172 CG LYS A 11 0.749 -8.180 -7.414 1.00 0.00 C ATOM 173 CD LYS A 11 1.276 -7.337 -8.587 1.00 0.00 C ATOM 174 CE LYS A 11 1.357 -5.841 -8.252 1.00 0.00 C ATOM 175 NZ LYS A 11 1.997 -5.073 -9.355 1.00 0.00 N ATOM 0 H LYS A 11 -2.934 -7.839 -5.336 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.007 -9.875 -6.361 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.333 -7.970 -7.962 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.818 -6.875 -6.693 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.367 -7.991 -6.536 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.858 -9.236 -7.659 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.265 -7.696 -8.871 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.626 -7.477 -9.451 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.355 -5.452 -8.069 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.925 -5.702 -7.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.037 -4.066 -9.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.961 -5.429 -9.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.440 -5.187 -10.226 1.00 0.00 H new ATOM 189 N PRO A 12 -0.660 -9.788 -3.761 1.00 0.00 N ATOM 190 CA PRO A 12 -0.239 -9.722 -2.362 1.00 0.00 C ATOM 191 C PRO A 12 1.293 -9.675 -2.225 1.00 0.00 C ATOM 192 O PRO A 12 1.965 -10.709 -2.165 1.00 0.00 O ATOM 193 CB PRO A 12 -0.886 -10.935 -1.685 1.00 0.00 C ATOM 194 CG PRO A 12 -0.986 -11.960 -2.814 1.00 0.00 C ATOM 195 CD PRO A 12 -1.251 -11.093 -4.044 1.00 0.00 C ATOM 0 HA PRO A 12 -0.565 -8.802 -1.876 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.279 -11.305 -0.859 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.866 -10.691 -1.276 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.067 -12.537 -2.918 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.792 -12.673 -2.642 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.806 -11.536 -4.935 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.321 -11.003 -4.233 1.00 0.00 H new ATOM 203 N VAL A 13 1.858 -8.465 -2.211 1.00 0.00 N ATOM 204 CA VAL A 13 3.313 -8.224 -2.139 1.00 0.00 C ATOM 205 C VAL A 13 3.809 -8.275 -0.686 1.00 0.00 C ATOM 206 O VAL A 13 3.036 -8.111 0.264 1.00 0.00 O ATOM 207 CB VAL A 13 3.730 -6.882 -2.801 1.00 0.00 C ATOM 208 CG1 VAL A 13 5.151 -6.972 -3.381 1.00 0.00 C ATOM 209 CG2 VAL A 13 2.816 -6.457 -3.961 1.00 0.00 C ATOM 0 H VAL A 13 1.312 -7.605 -2.250 1.00 0.00 H new ATOM 0 HA VAL A 13 3.787 -9.026 -2.705 1.00 0.00 H new ATOM 0 HB VAL A 13 3.661 -6.148 -1.998 1.00 0.00 H new ATOM 0 HG11 VAL A 13 5.418 -6.019 -3.839 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.856 -7.201 -2.582 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.187 -7.759 -4.134 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.168 -5.512 -4.374 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.834 -7.222 -4.738 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.796 -6.336 -3.595 1.00 0.00 H new ATOM 219 N CYS A 14 5.118 -8.459 -0.505 1.00 0.00 N ATOM 220 CA CYS A 14 5.798 -8.336 0.784 1.00 0.00 C ATOM 221 C CYS A 14 5.883 -6.852 1.191 1.00 0.00 C ATOM 222 O CYS A 14 6.572 -6.063 0.537 1.00 0.00 O ATOM 223 CB CYS A 14 7.186 -8.980 0.681 1.00 0.00 C ATOM 224 SG CYS A 14 8.097 -9.036 2.248 1.00 0.00 S ATOM 0 H CYS A 14 5.749 -8.703 -1.269 1.00 0.00 H new ATOM 0 HA CYS A 14 5.236 -8.856 1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.076 -9.996 0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.777 -8.429 -0.050 1.00 0.00 H new ATOM 0 HG CYS A 14 9.253 -9.599 2.058 1.00 0.00 H new ATOM 229 N GLY A 15 5.157 -6.453 2.240 1.00 0.00 N ATOM 230 CA GLY A 15 5.170 -5.086 2.767 1.00 0.00 C ATOM 231 C GLY A 15 6.531 -4.699 3.354 1.00 0.00 C ATOM 232 O GLY A 15 7.209 -5.532 3.961 1.00 0.00 O ATOM 0 H GLY A 15 4.536 -7.079 2.753 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.910 -4.390 1.970 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.405 -4.989 3.537 1.00 0.00 H new ATOM 236 N SER A 16 6.920 -3.427 3.225 1.00 0.00 N ATOM 237 CA SER A 16 8.252 -2.931 3.624 1.00 0.00 C ATOM 238 C SER A 16 8.556 -3.095 5.125 1.00 0.00 C ATOM 239 O SER A 16 9.710 -3.295 5.510 1.00 0.00 O ATOM 240 CB SER A 16 8.414 -1.465 3.191 1.00 0.00 C ATOM 241 OG SER A 16 7.578 -0.600 3.944 1.00 0.00 O ATOM 0 H SER A 16 6.317 -2.701 2.837 1.00 0.00 H new ATOM 0 HA SER A 16 8.983 -3.554 3.109 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.454 -1.162 3.312 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.176 -1.370 2.132 1.00 0.00 H new ATOM 0 HG SER A 16 7.708 0.324 3.644 1.00 0.00 H new ATOM 247 N ASP A 17 7.523 -3.054 5.974 1.00 0.00 N ATOM 248 CA ASP A 17 7.593 -3.253 7.432 1.00 0.00 C ATOM 249 C ASP A 17 7.543 -4.741 7.866 1.00 0.00 C ATOM 250 O ASP A 17 7.749 -5.057 9.039 1.00 0.00 O ATOM 251 CB ASP A 17 6.444 -2.452 8.065 1.00 0.00 C ATOM 252 CG ASP A 17 6.562 -2.333 9.595 1.00 0.00 C ATOM 253 OD1 ASP A 17 7.558 -1.745 10.081 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.636 -2.780 10.315 1.00 0.00 O ATOM 0 H ASP A 17 6.572 -2.873 5.653 1.00 0.00 H new ATOM 0 HA ASP A 17 8.562 -2.898 7.781 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.422 -1.453 7.629 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.496 -2.929 7.816 1.00 0.00 H new ATOM 259 N GLY A 18 7.277 -5.661 6.929 1.00 0.00 N ATOM 260 CA GLY A 18 7.157 -7.114 7.137 1.00 0.00 C ATOM 261 C GLY A 18 5.723 -7.658 7.050 1.00 0.00 C ATOM 262 O GLY A 18 5.507 -8.857 7.248 1.00 0.00 O ATOM 0 H GLY A 18 7.132 -5.400 5.954 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.771 -7.625 6.396 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.567 -7.362 8.116 1.00 0.00 H new ATOM 266 N ARG A 19 4.738 -6.788 6.778 1.00 0.00 N ATOM 267 CA ARG A 19 3.293 -7.094 6.707 1.00 0.00 C ATOM 268 C ARG A 19 2.847 -7.496 5.287 1.00 0.00 C ATOM 269 O ARG A 19 3.679 -7.674 4.394 1.00 0.00 O ATOM 270 CB ARG A 19 2.480 -5.913 7.286 1.00 0.00 C ATOM 271 CG ARG A 19 3.053 -5.380 8.615 1.00 0.00 C ATOM 272 CD ARG A 19 1.989 -4.774 9.539 1.00 0.00 C ATOM 273 NE ARG A 19 1.312 -3.605 8.946 1.00 0.00 N ATOM 274 CZ ARG A 19 0.379 -2.865 9.518 1.00 0.00 C ATOM 275 NH1 ARG A 19 -0.056 -3.098 10.725 1.00 0.00 N ATOM 276 NH2 ARG A 19 -0.142 -1.861 8.877 1.00 0.00 N ATOM 0 H ARG A 19 4.932 -5.804 6.592 1.00 0.00 H new ATOM 0 HA ARG A 19 3.093 -7.971 7.323 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.456 -5.103 6.557 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.449 -6.231 7.443 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.556 -6.194 9.137 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.809 -4.625 8.399 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.246 -5.535 9.778 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.456 -4.479 10.478 1.00 0.00 H new ATOM 0 HE ARG A 19 1.592 -3.342 8.001 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.326 -3.876 11.263 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.778 -2.503 11.131 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.169 -1.643 7.930 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.862 -1.291 9.321 1.00 0.00 H new ATOM 290 N THR A 20 1.539 -7.640 5.067 1.00 0.00 N ATOM 291 CA THR A 20 0.924 -8.054 3.787 1.00 0.00 C ATOM 292 C THR A 20 -0.181 -7.072 3.380 1.00 0.00 C ATOM 293 O THR A 20 -1.006 -6.689 4.214 1.00 0.00 O ATOM 294 CB THR A 20 0.349 -9.480 3.901 1.00 0.00 C ATOM 295 OG1 THR A 20 1.307 -10.376 4.435 1.00 0.00 O ATOM 296 CG2 THR A 20 -0.088 -10.054 2.550 1.00 0.00 C ATOM 0 H THR A 20 0.847 -7.467 5.796 1.00 0.00 H new ATOM 0 HA THR A 20 1.697 -8.049 3.019 1.00 0.00 H new ATOM 0 HB THR A 20 -0.517 -9.386 4.557 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.917 -11.273 4.498 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.484 -11.059 2.693 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.860 -9.418 2.117 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.769 -10.094 1.877 1.00 0.00 H new ATOM 304 N TYR A 21 -0.213 -6.672 2.103 1.00 0.00 N ATOM 305 CA TYR A 21 -1.167 -5.697 1.545 1.00 0.00 C ATOM 306 C TYR A 21 -1.722 -6.164 0.196 1.00 0.00 C ATOM 307 O TYR A 21 -1.052 -6.891 -0.539 1.00 0.00 O ATOM 308 CB TYR A 21 -0.482 -4.323 1.409 1.00 0.00 C ATOM 309 CG TYR A 21 0.078 -3.744 2.699 1.00 0.00 C ATOM 310 CD1 TYR A 21 1.402 -4.033 3.090 1.00 0.00 C ATOM 311 CD2 TYR A 21 -0.724 -2.912 3.506 1.00 0.00 C ATOM 312 CE1 TYR A 21 1.915 -3.506 4.293 1.00 0.00 C ATOM 313 CE2 TYR A 21 -0.208 -2.372 4.703 1.00 0.00 C ATOM 314 CZ TYR A 21 1.111 -2.677 5.103 1.00 0.00 C ATOM 315 OH TYR A 21 1.612 -2.168 6.262 1.00 0.00 O ATOM 0 H TYR A 21 0.442 -7.026 1.406 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.012 -5.610 2.229 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.330 -4.410 0.687 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.202 -3.616 0.995 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.024 -4.659 2.467 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.737 -2.687 3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.926 -3.738 4.595 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.822 -1.726 5.313 1.00 0.00 H new ATOM 0 HH TYR A 21 1.450 -1.202 6.292 1.00 0.00 H new ATOM 325 N ALA A 22 -2.958 -5.759 -0.120 1.00 0.00 N ATOM 326 CA ALA A 22 -3.744 -6.357 -1.200 1.00 0.00 C ATOM 327 C ALA A 22 -3.135 -6.155 -2.603 1.00 0.00 C ATOM 328 O ALA A 22 -3.085 -7.090 -3.404 1.00 0.00 O ATOM 329 CB ALA A 22 -5.179 -5.814 -1.138 1.00 0.00 C ATOM 0 H ALA A 22 -3.440 -5.005 0.369 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.741 -7.435 -1.042 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.770 -6.256 -1.940 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.624 -6.070 -0.176 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.163 -4.730 -1.253 1.00 0.00 H new ATOM 335 N ASN A 23 -2.685 -4.932 -2.902 1.00 0.00 N ATOM 336 CA ASN A 23 -1.897 -4.570 -4.086 1.00 0.00 C ATOM 337 C ASN A 23 -1.100 -3.263 -3.848 1.00 0.00 C ATOM 338 O ASN A 23 -1.189 -2.647 -2.782 1.00 0.00 O ATOM 339 CB ASN A 23 -2.828 -4.514 -5.323 1.00 0.00 C ATOM 340 CG ASN A 23 -4.025 -3.589 -5.169 1.00 0.00 C ATOM 341 OD1 ASN A 23 -3.943 -2.520 -4.582 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.165 -3.958 -5.709 1.00 0.00 N ATOM 0 H ASN A 23 -2.868 -4.131 -2.298 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.145 -5.334 -4.281 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -2.245 -4.193 -6.186 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.188 -5.520 -5.537 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.982 -3.352 -5.639 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.232 -4.850 -6.199 1.00 0.00 H new ATOM 349 N SER A 24 -0.311 -2.823 -4.834 1.00 0.00 N ATOM 350 CA SER A 24 0.486 -1.581 -4.744 1.00 0.00 C ATOM 351 C SER A 24 -0.357 -0.309 -4.534 1.00 0.00 C ATOM 352 O SER A 24 0.100 0.627 -3.877 1.00 0.00 O ATOM 353 CB SER A 24 1.372 -1.410 -5.984 1.00 0.00 C ATOM 354 OG SER A 24 0.598 -1.293 -7.170 1.00 0.00 O ATOM 0 H SER A 24 -0.202 -3.314 -5.721 1.00 0.00 H new ATOM 0 HA SER A 24 1.104 -1.699 -3.854 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.995 -0.523 -5.867 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.045 -2.263 -6.071 1.00 0.00 H new ATOM 0 HG SER A 24 1.194 -1.184 -7.940 1.00 0.00 H new ATOM 360 N CYS A 25 -1.599 -0.282 -5.032 1.00 0.00 N ATOM 361 CA CYS A 25 -2.535 0.831 -4.853 1.00 0.00 C ATOM 362 C CYS A 25 -2.864 1.062 -3.376 1.00 0.00 C ATOM 363 O CYS A 25 -2.624 2.151 -2.853 1.00 0.00 O ATOM 364 CB CYS A 25 -3.807 0.565 -5.662 1.00 0.00 C ATOM 365 SG CYS A 25 -5.018 1.912 -5.665 1.00 0.00 S ATOM 0 H CYS A 25 -1.988 -1.049 -5.581 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.061 1.742 -5.219 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.524 0.350 -6.693 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.287 -0.332 -5.270 1.00 0.00 H new ATOM 370 N ILE A 26 -3.392 0.035 -2.694 1.00 0.00 N ATOM 371 CA ILE A 26 -3.747 0.155 -1.267 1.00 0.00 C ATOM 372 C ILE A 26 -2.530 0.510 -0.397 1.00 0.00 C ATOM 373 O ILE A 26 -2.646 1.342 0.503 1.00 0.00 O ATOM 374 CB ILE A 26 -4.529 -1.073 -0.733 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.391 -0.724 0.504 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.633 -2.257 -0.340 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.530 0.269 0.237 1.00 0.00 C ATOM 0 H ILE A 26 -3.582 -0.881 -3.100 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.437 0.995 -1.192 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.157 -1.365 -1.575 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.817 -1.644 0.904 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.742 -0.311 1.276 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.252 -3.077 0.024 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.066 -2.589 -1.210 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.944 -1.947 0.445 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.078 0.452 1.162 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.116 1.208 -0.131 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.207 -0.146 -0.510 1.00 0.00 H new ATOM 389 N ALA A 27 -1.351 -0.046 -0.707 1.00 0.00 N ATOM 390 CA ALA A 27 -0.087 0.291 -0.055 1.00 0.00 C ATOM 391 C ALA A 27 0.227 1.797 -0.170 1.00 0.00 C ATOM 392 O ALA A 27 0.373 2.473 0.852 1.00 0.00 O ATOM 393 CB ALA A 27 1.025 -0.594 -0.635 1.00 0.00 C ATOM 0 H ALA A 27 -1.252 -0.756 -1.433 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.162 0.090 1.014 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.972 -0.350 -0.154 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.787 -1.642 -0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.107 -0.419 -1.708 1.00 0.00 H new ATOM 399 N ARG A 28 0.271 2.345 -1.394 1.00 0.00 N ATOM 400 CA ARG A 28 0.525 3.777 -1.641 1.00 0.00 C ATOM 401 C ARG A 28 -0.530 4.695 -1.019 1.00 0.00 C ATOM 402 O ARG A 28 -0.168 5.724 -0.448 1.00 0.00 O ATOM 403 CB ARG A 28 0.668 4.053 -3.147 1.00 0.00 C ATOM 404 CG ARG A 28 2.005 3.522 -3.691 1.00 0.00 C ATOM 405 CD ARG A 28 2.234 3.911 -5.159 1.00 0.00 C ATOM 406 NE ARG A 28 2.360 5.373 -5.351 1.00 0.00 N ATOM 407 CZ ARG A 28 3.400 6.145 -5.082 1.00 0.00 C ATOM 408 NH1 ARG A 28 4.504 5.678 -4.571 1.00 0.00 N ATOM 409 NH2 ARG A 28 3.348 7.424 -5.321 1.00 0.00 N ATOM 0 H ARG A 28 0.131 1.805 -2.248 1.00 0.00 H new ATOM 0 HA ARG A 28 1.466 4.012 -1.144 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.157 3.585 -3.684 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.599 5.125 -3.330 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.822 3.911 -3.083 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.027 2.436 -3.598 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.138 3.422 -5.523 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.405 3.540 -5.762 1.00 0.00 H new ATOM 0 HE ARG A 28 1.543 5.844 -5.739 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.589 4.683 -4.364 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.283 6.308 -4.378 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.503 7.835 -5.717 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.153 8.015 -5.112 1.00 0.00 H new ATOM 423 N CYS A 29 -1.813 4.327 -1.085 1.00 0.00 N ATOM 424 CA CYS A 29 -2.896 5.101 -0.469 1.00 0.00 C ATOM 425 C CYS A 29 -2.800 5.132 1.074 1.00 0.00 C ATOM 426 O CYS A 29 -3.094 6.157 1.693 1.00 0.00 O ATOM 427 CB CYS A 29 -4.268 4.581 -0.936 1.00 0.00 C ATOM 428 SG CYS A 29 -5.382 5.912 -1.469 1.00 0.00 S ATOM 0 H CYS A 29 -2.130 3.485 -1.566 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.785 6.132 -0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.125 3.882 -1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.736 4.025 -0.124 1.00 0.00 H new ATOM 433 N ASN A 30 -2.368 4.029 1.699 1.00 0.00 N ATOM 434 CA ASN A 30 -2.139 3.921 3.143 1.00 0.00 C ATOM 435 C ASN A 30 -0.884 4.691 3.615 1.00 0.00 C ATOM 436 O ASN A 30 -0.954 5.427 4.602 1.00 0.00 O ATOM 437 CB ASN A 30 -2.056 2.430 3.512 1.00 0.00 C ATOM 438 CG ASN A 30 -1.926 2.219 5.011 1.00 0.00 C ATOM 439 OD1 ASN A 30 -0.844 2.025 5.546 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.021 2.255 5.738 1.00 0.00 N ATOM 0 H ASN A 30 -2.163 3.164 1.199 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.975 4.390 3.662 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.947 1.917 3.150 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.202 1.979 3.007 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.967 2.121 6.748 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.924 2.417 5.292 1.00 0.00 H new ATOM 447 N GLY A 31 0.252 4.523 2.924 1.00 0.00 N ATOM 448 CA GLY A 31 1.542 5.153 3.256 1.00 0.00 C ATOM 449 C GLY A 31 2.769 4.228 3.180 1.00 0.00 C ATOM 450 O GLY A 31 3.730 4.429 3.926 1.00 0.00 O ATOM 0 H GLY A 31 0.303 3.930 2.096 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.700 5.994 2.581 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.478 5.561 4.265 1.00 0.00 H new ATOM 454 N VAL A 32 2.749 3.209 2.313 1.00 0.00 N ATOM 455 CA VAL A 32 3.778 2.179 2.123 1.00 0.00 C ATOM 456 C VAL A 32 4.141 2.117 0.633 1.00 0.00 C ATOM 457 O VAL A 32 3.330 2.432 -0.238 1.00 0.00 O ATOM 458 CB VAL A 32 3.267 0.811 2.634 1.00 0.00 C ATOM 459 CG1 VAL A 32 4.340 -0.285 2.598 1.00 0.00 C ATOM 460 CG2 VAL A 32 2.758 0.888 4.082 1.00 0.00 C ATOM 0 H VAL A 32 1.959 3.073 1.682 1.00 0.00 H new ATOM 0 HA VAL A 32 4.670 2.430 2.697 1.00 0.00 H new ATOM 0 HB VAL A 32 2.457 0.556 1.951 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.918 -1.219 2.969 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.684 -0.424 1.573 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.181 0.008 3.226 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.409 -0.095 4.398 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.568 1.213 4.735 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.935 1.601 4.141 1.00 0.00 H new ATOM 470 N SER A 33 5.369 1.707 0.339 1.00 0.00 N ATOM 471 CA SER A 33 5.938 1.583 -1.017 1.00 0.00 C ATOM 472 C SER A 33 6.837 0.346 -1.161 1.00 0.00 C ATOM 473 O SER A 33 7.338 -0.189 -0.171 1.00 0.00 O ATOM 474 CB SER A 33 6.745 2.841 -1.378 1.00 0.00 C ATOM 475 OG SER A 33 5.899 3.965 -1.563 1.00 0.00 O ATOM 0 H SER A 33 6.033 1.437 1.065 1.00 0.00 H new ATOM 0 HA SER A 33 5.097 1.471 -1.702 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.465 3.052 -0.587 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.316 2.660 -2.289 1.00 0.00 H new ATOM 0 HG SER A 33 6.442 4.749 -1.790 1.00 0.00 H new ATOM 481 N ILE A 34 7.063 -0.088 -2.409 1.00 0.00 N ATOM 482 CA ILE A 34 7.811 -1.317 -2.761 1.00 0.00 C ATOM 483 C ILE A 34 9.141 -0.994 -3.485 1.00 0.00 C ATOM 484 O ILE A 34 10.041 -1.829 -3.565 1.00 0.00 O ATOM 485 CB ILE A 34 6.889 -2.283 -3.559 1.00 0.00 C ATOM 486 CG1 ILE A 34 5.541 -2.569 -2.838 1.00 0.00 C ATOM 487 CG2 ILE A 34 7.565 -3.643 -3.833 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.416 -2.954 -3.809 1.00 0.00 C ATOM 0 H ILE A 34 6.724 0.416 -3.229 1.00 0.00 H new ATOM 0 HA ILE A 34 8.105 -1.831 -1.846 1.00 0.00 H new ATOM 0 HB ILE A 34 6.697 -1.762 -4.497 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.684 -3.374 -2.117 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.241 -1.686 -2.274 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.882 -4.283 -4.392 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.474 -3.487 -4.414 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.817 -4.121 -2.887 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.500 -3.142 -3.249 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.249 -2.140 -4.514 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.699 -3.854 -4.355 1.00 0.00 H new