USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 235 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 Set 1.1: A 13 THR OG1 : rot -97:sc= 0.736 USER MOD Set 1.2: A 16 GLN :FLIP amide:sc= 1.02 F(o=0.95,f=1.8) USER MOD Set 2.1: A 9 LYS NZ :NH3+ -176:sc= 0.684 (180deg=0.673) USER MOD Set 2.2: A 30 LYS NZ :NH3+ 175:sc= -3! (180deg=-3.07!) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.071 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.0655 (180deg=-0.468) USER MOD Single : A 19 HIS : no HD1:sc= -2.69! C(o=-2.7!,f=-4.7!) USER MOD Single : A 20 SER OG : rot 180:sc= -0.384 USER MOD Single : A 21 MET CE :methyl 131:sc= -0.189 (180deg=-0.301) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 88:sc= 0.916 USER MOD Single : A 31 THR OG1 : rot 9:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 5 11.938 -3.783 0.047 1.00 0.00 N ATOM 68 CA ASP A 5 13.152 -3.432 0.808 1.00 0.00 C ATOM 69 C ASP A 5 14.407 -3.078 0.027 1.00 0.00 C ATOM 70 O ASP A 5 14.655 -3.567 -1.057 1.00 0.00 O ATOM 71 CB ASP A 5 13.487 -4.577 1.685 1.00 0.00 C ATOM 72 CG ASP A 5 14.083 -5.750 0.883 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.309 -6.439 0.238 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.292 -5.883 0.963 1.00 0.00 O ATOM 0 HA ASP A 5 12.881 -2.512 1.325 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.199 -4.257 2.446 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.590 -4.911 2.207 1.00 0.00 H new ATOM 79 N THR A 6 15.154 -2.228 0.654 1.00 0.00 N ATOM 80 CA THR A 6 16.450 -1.762 0.074 1.00 0.00 C ATOM 81 C THR A 6 17.410 -2.826 0.646 1.00 0.00 C ATOM 82 O THR A 6 18.338 -3.286 0.013 1.00 0.00 O ATOM 83 CB THR A 6 16.701 -0.341 0.597 1.00 0.00 C ATOM 84 OG1 THR A 6 16.097 -0.328 1.887 1.00 0.00 O ATOM 85 CG2 THR A 6 15.883 0.677 -0.227 1.00 0.00 C ATOM 0 H THR A 6 14.925 -1.824 1.562 1.00 0.00 H new ATOM 0 HA THR A 6 16.530 -1.687 -1.010 1.00 0.00 H new ATOM 0 HB THR A 6 17.763 -0.096 0.567 1.00 0.00 H new ATOM 0 HG1 THR A 6 16.216 0.555 2.295 1.00 0.00 H new ATOM 0 HG21 THR A 6 16.067 1.683 0.151 1.00 0.00 H new ATOM 0 HG22 THR A 6 16.182 0.622 -1.274 1.00 0.00 H new ATOM 0 HG23 THR A 6 14.821 0.446 -0.141 1.00 0.00 H new ATOM 93 N ILE A 7 17.103 -3.162 1.868 1.00 0.00 N ATOM 94 CA ILE A 7 17.822 -4.174 2.684 1.00 0.00 C ATOM 95 C ILE A 7 16.645 -4.753 3.492 1.00 0.00 C ATOM 96 O ILE A 7 15.769 -3.985 3.841 1.00 0.00 O ATOM 97 CB ILE A 7 18.882 -3.496 3.594 1.00 0.00 C ATOM 98 CG1 ILE A 7 18.262 -2.510 4.567 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.906 -2.743 2.722 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.766 -3.223 5.848 1.00 0.00 C ATOM 0 H ILE A 7 16.320 -2.738 2.366 1.00 0.00 H new ATOM 0 HA ILE A 7 18.388 -4.917 2.122 1.00 0.00 H new ATOM 0 HB ILE A 7 19.363 -4.287 4.170 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.995 -1.748 4.833 1.00 0.00 H new ATOM 0 HG13 ILE A 7 17.428 -1.997 4.087 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.649 -2.268 3.362 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.401 -3.446 2.052 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.393 -1.982 2.134 1.00 0.00 H new ATOM 0 HD11 ILE A 7 17.327 -2.490 6.525 1.00 0.00 H new ATOM 0 HD12 ILE A 7 17.015 -3.967 5.583 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.606 -3.714 6.339 1.00 0.00 H new ATOM 112 N PRO A 8 16.582 -6.031 3.778 1.00 0.00 N ATOM 113 CA PRO A 8 15.472 -6.615 4.551 1.00 0.00 C ATOM 114 C PRO A 8 16.102 -6.904 5.906 1.00 0.00 C ATOM 115 O PRO A 8 16.807 -6.135 6.524 1.00 0.00 O ATOM 116 CB PRO A 8 15.151 -7.807 3.686 1.00 0.00 C ATOM 117 CG PRO A 8 16.575 -8.387 3.374 1.00 0.00 C ATOM 118 CD PRO A 8 17.521 -7.128 3.416 1.00 0.00 C ATOM 0 HA PRO A 8 14.558 -6.055 4.750 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.523 -8.530 4.207 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.621 -7.520 2.778 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.872 -9.133 4.111 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.602 -8.874 2.399 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.316 -7.242 4.153 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.002 -6.950 2.454 1.00 0.00 H new ATOM 126 N LYS A 9 15.789 -8.098 6.270 1.00 0.00 N ATOM 127 CA LYS A 9 16.211 -8.782 7.513 1.00 0.00 C ATOM 128 C LYS A 9 17.696 -8.465 7.789 1.00 0.00 C ATOM 129 O LYS A 9 18.157 -8.382 8.909 1.00 0.00 O ATOM 130 CB LYS A 9 16.034 -10.237 7.239 1.00 0.00 C ATOM 131 CG LYS A 9 15.978 -11.087 8.529 1.00 0.00 C ATOM 132 CD LYS A 9 14.501 -11.521 8.790 1.00 0.00 C ATOM 133 CE LYS A 9 13.607 -10.311 9.126 1.00 0.00 C ATOM 134 NZ LYS A 9 12.173 -10.738 9.206 1.00 0.00 N ATOM 0 H LYS A 9 15.193 -8.690 5.692 1.00 0.00 H new ATOM 0 HA LYS A 9 15.636 -8.465 8.383 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.116 -10.386 6.671 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.856 -10.587 6.614 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.616 -11.965 8.429 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.356 -10.513 9.375 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.109 -12.030 7.910 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.471 -12.236 9.612 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.917 -9.872 10.074 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.723 -9.540 8.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.571 -9.905 9.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.898 -11.199 8.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.053 -11.407 9.993 1.00 0.00 H new ATOM 148 N SER A 10 18.401 -8.286 6.704 1.00 0.00 N ATOM 149 CA SER A 10 19.865 -7.989 6.817 1.00 0.00 C ATOM 150 C SER A 10 20.194 -6.900 7.822 1.00 0.00 C ATOM 151 O SER A 10 21.258 -6.959 8.412 1.00 0.00 O ATOM 152 CB SER A 10 20.427 -7.591 5.426 1.00 0.00 C ATOM 153 OG SER A 10 21.842 -7.500 5.572 1.00 0.00 O ATOM 0 H SER A 10 18.035 -8.331 5.753 1.00 0.00 H new ATOM 0 HA SER A 10 20.334 -8.903 7.182 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.162 -8.334 4.673 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.009 -6.640 5.096 1.00 0.00 H new ATOM 0 HG SER A 10 22.244 -7.251 4.714 1.00 0.00 H new ATOM 159 N ARG A 11 19.324 -5.947 7.985 1.00 0.00 N ATOM 160 CA ARG A 11 19.597 -4.874 8.967 1.00 0.00 C ATOM 161 C ARG A 11 18.226 -4.640 9.603 1.00 0.00 C ATOM 162 O ARG A 11 17.845 -3.528 9.918 1.00 0.00 O ATOM 163 CB ARG A 11 20.103 -3.612 8.249 1.00 0.00 C ATOM 164 CG ARG A 11 21.206 -3.962 7.203 1.00 0.00 C ATOM 165 CD ARG A 11 21.711 -2.688 6.498 1.00 0.00 C ATOM 166 NE ARG A 11 22.331 -1.798 7.536 1.00 0.00 N ATOM 167 CZ ARG A 11 23.026 -0.753 7.202 1.00 0.00 C ATOM 168 NH1 ARG A 11 22.387 0.289 6.772 1.00 0.00 N ATOM 169 NH2 ARG A 11 24.315 -0.810 7.321 1.00 0.00 N ATOM 0 H ARG A 11 18.440 -5.867 7.482 1.00 0.00 H new ATOM 0 HA ARG A 11 20.365 -5.128 9.697 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.270 -3.115 7.751 1.00 0.00 H new ATOM 0 HB3 ARG A 11 20.502 -2.909 8.981 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.038 -4.464 7.698 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.807 -4.658 6.465 1.00 0.00 H new ATOM 0 HD2 ARG A 11 22.440 -2.942 5.729 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.888 -2.176 6.000 1.00 0.00 H new ATOM 0 HE ARG A 11 22.204 -2.019 8.524 1.00 0.00 H new ATOM 0 HH11 ARG A 11 21.369 0.271 6.704 1.00 0.00 H new ATOM 0 HH12 ARG A 11 22.902 1.127 6.501 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.758 -1.660 7.669 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.887 -0.005 7.066 1.00 0.00 H new ATOM 183 N CYS A 12 17.518 -5.735 9.767 1.00 0.00 N ATOM 184 CA CYS A 12 16.165 -5.719 10.366 1.00 0.00 C ATOM 185 C CYS A 12 15.876 -6.973 11.175 1.00 0.00 C ATOM 186 O CYS A 12 16.082 -8.089 10.740 1.00 0.00 O ATOM 187 CB CYS A 12 15.087 -5.678 9.344 1.00 0.00 C ATOM 188 SG CYS A 12 14.282 -4.091 8.984 1.00 0.00 S ATOM 0 H CYS A 12 17.843 -6.663 9.498 1.00 0.00 H new ATOM 0 HA CYS A 12 16.166 -4.823 10.987 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.503 -6.056 8.410 1.00 0.00 H new ATOM 0 HB3 CYS A 12 14.312 -6.378 9.654 1.00 0.00 H new ATOM 193 N THR A 13 15.379 -6.708 12.334 1.00 0.00 N ATOM 194 CA THR A 13 15.017 -7.770 13.300 1.00 0.00 C ATOM 195 C THR A 13 13.715 -7.362 13.926 1.00 0.00 C ATOM 196 O THR A 13 13.449 -6.183 13.957 1.00 0.00 O ATOM 197 CB THR A 13 16.199 -7.839 14.246 1.00 0.00 C ATOM 198 OG1 THR A 13 16.331 -6.505 14.734 1.00 0.00 O ATOM 199 CG2 THR A 13 17.451 -8.032 13.363 1.00 0.00 C ATOM 0 H THR A 13 15.200 -5.761 12.669 1.00 0.00 H new ATOM 0 HA THR A 13 14.851 -8.766 12.890 1.00 0.00 H new ATOM 0 HB THR A 13 16.088 -8.607 15.012 1.00 0.00 H new ATOM 0 HG1 THR A 13 17.017 -6.034 14.216 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.337 -8.089 13.995 1.00 0.00 H new ATOM 0 HG22 THR A 13 17.354 -8.955 12.791 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.547 -7.189 12.679 1.00 0.00 H new ATOM 207 N ALA A 14 12.956 -8.314 14.402 1.00 0.00 N ATOM 208 CA ALA A 14 11.630 -8.032 15.045 1.00 0.00 C ATOM 209 C ALA A 14 11.626 -6.709 15.788 1.00 0.00 C ATOM 210 O ALA A 14 10.644 -5.989 15.802 1.00 0.00 O ATOM 211 CB ALA A 14 11.294 -9.176 16.023 1.00 0.00 C ATOM 0 H ALA A 14 13.204 -9.303 14.373 1.00 0.00 H new ATOM 0 HA ALA A 14 10.879 -7.966 14.258 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.332 -8.980 16.495 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.245 -10.118 15.478 1.00 0.00 H new ATOM 0 HB3 ALA A 14 12.068 -9.239 16.788 1.00 0.00 H new ATOM 217 N PHE A 15 12.750 -6.432 16.378 1.00 0.00 N ATOM 218 CA PHE A 15 12.896 -5.182 17.136 1.00 0.00 C ATOM 219 C PHE A 15 12.839 -4.021 16.145 1.00 0.00 C ATOM 220 O PHE A 15 12.003 -3.151 16.192 1.00 0.00 O ATOM 221 CB PHE A 15 14.246 -5.173 17.835 1.00 0.00 C ATOM 222 CG PHE A 15 14.543 -6.416 18.684 1.00 0.00 C ATOM 223 CD1 PHE A 15 13.550 -7.248 19.169 1.00 0.00 C ATOM 224 CD2 PHE A 15 15.862 -6.707 18.975 1.00 0.00 C ATOM 225 CE1 PHE A 15 13.878 -8.348 19.930 1.00 0.00 C ATOM 226 CE2 PHE A 15 16.191 -7.804 19.735 1.00 0.00 C ATOM 227 CZ PHE A 15 15.198 -8.628 20.216 1.00 0.00 C ATOM 0 H PHE A 15 13.577 -7.029 16.363 1.00 0.00 H new ATOM 0 HA PHE A 15 12.104 -5.093 17.879 1.00 0.00 H new ATOM 0 HB2 PHE A 15 15.028 -5.070 17.082 1.00 0.00 H new ATOM 0 HB3 PHE A 15 14.301 -4.292 18.475 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.514 -7.034 18.950 1.00 0.00 H new ATOM 0 HD2 PHE A 15 16.645 -6.064 18.600 1.00 0.00 H new ATOM 0 HE1 PHE A 15 13.098 -8.994 20.305 1.00 0.00 H new ATOM 0 HE2 PHE A 15 17.226 -8.019 19.955 1.00 0.00 H new ATOM 0 HZ PHE A 15 15.452 -9.490 20.815 1.00 0.00 H new ATOM 237 N GLN A 16 13.743 -4.044 15.222 1.00 0.00 N ATOM 238 CA GLN A 16 13.782 -2.944 14.221 1.00 0.00 C ATOM 239 C GLN A 16 12.514 -2.948 13.348 1.00 0.00 C ATOM 240 O GLN A 16 12.080 -1.922 12.866 1.00 0.00 O ATOM 241 CB GLN A 16 15.071 -3.145 13.398 1.00 0.00 C ATOM 242 CG GLN A 16 16.266 -3.330 14.396 1.00 0.00 C ATOM 243 CD GLN A 16 17.580 -3.540 13.639 1.00 0.00 C ATOM 244 OE1 GLN A 16 17.937 -4.758 13.369 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 18.301 -2.629 13.286 1.00 0.00 N flip ATOM 0 H GLN A 16 14.454 -4.767 15.111 1.00 0.00 H new ATOM 0 HA GLN A 16 13.798 -1.965 14.701 1.00 0.00 H new ATOM 0 HB2 GLN A 16 14.977 -4.018 12.752 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.246 -2.286 12.750 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.348 -2.454 15.039 1.00 0.00 H new ATOM 0 HG3 GLN A 16 16.075 -4.185 15.045 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.039 -1.664 13.488 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.168 -2.829 12.788 1.00 0.00 H new ATOM 254 N CYS A 17 11.954 -4.111 13.195 1.00 0.00 N ATOM 255 CA CYS A 17 10.729 -4.300 12.375 1.00 0.00 C ATOM 256 C CYS A 17 9.442 -3.844 13.080 1.00 0.00 C ATOM 257 O CYS A 17 8.540 -3.381 12.417 1.00 0.00 O ATOM 258 CB CYS A 17 10.684 -5.797 12.017 1.00 0.00 C ATOM 259 SG CYS A 17 12.227 -6.459 11.330 1.00 0.00 S ATOM 0 H CYS A 17 12.308 -4.968 13.620 1.00 0.00 H new ATOM 0 HA CYS A 17 10.778 -3.673 11.485 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.429 -6.363 12.913 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.882 -5.961 11.297 1.00 0.00 H new ATOM 264 N LYS A 18 9.365 -3.978 14.375 1.00 0.00 N ATOM 265 CA LYS A 18 8.113 -3.534 15.062 1.00 0.00 C ATOM 266 C LYS A 18 8.358 -2.300 15.939 1.00 0.00 C ATOM 267 O LYS A 18 7.451 -1.572 16.279 1.00 0.00 O ATOM 268 CB LYS A 18 7.623 -4.747 15.863 1.00 0.00 C ATOM 269 CG LYS A 18 6.103 -4.609 16.127 1.00 0.00 C ATOM 270 CD LYS A 18 5.479 -5.998 16.393 1.00 0.00 C ATOM 271 CE LYS A 18 5.486 -6.864 15.099 1.00 0.00 C ATOM 272 NZ LYS A 18 4.698 -6.199 14.015 1.00 0.00 N ATOM 0 H LYS A 18 10.092 -4.365 14.977 1.00 0.00 H new ATOM 0 HA LYS A 18 7.352 -3.216 14.349 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.826 -5.666 15.313 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.163 -4.815 16.808 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.933 -3.956 16.983 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.618 -4.143 15.269 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.036 -6.507 17.180 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.456 -5.880 16.751 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.512 -7.021 14.766 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.065 -7.847 15.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.440 -6.901 13.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.834 -5.784 14.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.271 -5.449 13.579 1.00 0.00 H new ATOM 286 N HIS A 19 9.592 -2.097 16.313 1.00 0.00 N ATOM 287 CA HIS A 19 10.010 -0.954 17.156 1.00 0.00 C ATOM 288 C HIS A 19 10.617 0.184 16.322 1.00 0.00 C ATOM 289 O HIS A 19 10.293 1.331 16.555 1.00 0.00 O ATOM 290 CB HIS A 19 11.051 -1.437 18.164 1.00 0.00 C ATOM 291 CG HIS A 19 10.636 -2.679 18.853 1.00 0.00 C ATOM 292 ND1 HIS A 19 9.466 -3.139 18.704 1.00 0.00 N ATOM 293 CD2 HIS A 19 11.284 -3.566 19.697 1.00 0.00 C ATOM 294 CE1 HIS A 19 9.366 -4.211 19.377 1.00 0.00 C ATOM 295 NE2 HIS A 19 10.458 -4.538 20.021 1.00 0.00 N ATOM 0 H HIS A 19 10.361 -2.713 16.051 1.00 0.00 H new ATOM 0 HA HIS A 19 9.125 -0.567 17.660 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.997 -1.608 17.651 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.226 -0.656 18.904 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.305 -3.474 20.036 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.462 -4.800 19.415 1.00 0.00 H new ATOM 0 HE2 HIS A 19 10.626 -5.344 20.623 1.00 0.00 H new ATOM 303 N SER A 20 11.481 -0.092 15.373 1.00 0.00 N ATOM 304 CA SER A 20 12.045 1.038 14.598 1.00 0.00 C ATOM 305 C SER A 20 11.140 1.295 13.398 1.00 0.00 C ATOM 306 O SER A 20 11.365 0.805 12.314 1.00 0.00 O ATOM 307 CB SER A 20 13.460 0.617 14.213 1.00 0.00 C ATOM 308 OG SER A 20 14.049 0.243 15.452 1.00 0.00 O ATOM 0 H SER A 20 11.807 -1.023 15.113 1.00 0.00 H new ATOM 0 HA SER A 20 12.095 1.974 15.154 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.453 -0.213 13.506 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.006 1.433 13.740 1.00 0.00 H new ATOM 0 HG SER A 20 14.973 -0.048 15.301 1.00 0.00 H new ATOM 314 N MET A 21 10.107 2.063 13.592 1.00 0.00 N ATOM 315 CA MET A 21 9.173 2.362 12.465 1.00 0.00 C ATOM 316 C MET A 21 9.899 2.691 11.171 1.00 0.00 C ATOM 317 O MET A 21 9.598 2.070 10.180 1.00 0.00 O ATOM 318 CB MET A 21 8.263 3.560 12.817 1.00 0.00 C ATOM 319 CG MET A 21 7.273 3.188 13.922 1.00 0.00 C ATOM 320 SD MET A 21 7.947 2.582 15.486 1.00 0.00 S ATOM 321 CE MET A 21 8.780 4.097 16.015 1.00 0.00 C ATOM 0 H MET A 21 9.866 2.499 14.482 1.00 0.00 H new ATOM 0 HA MET A 21 8.585 1.456 12.315 1.00 0.00 H new ATOM 0 HB2 MET A 21 8.874 4.403 13.139 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.719 3.882 11.929 1.00 0.00 H new ATOM 0 HG2 MET A 21 6.665 4.067 14.137 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.602 2.425 13.528 1.00 0.00 H new ATOM 0 HE1 MET A 21 8.511 4.318 17.048 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.859 3.964 15.941 1.00 0.00 H new ATOM 0 HE3 MET A 21 8.472 4.924 15.375 1.00 0.00 H new ATOM 331 N LYS A 22 10.825 3.614 11.159 1.00 0.00 N ATOM 332 CA LYS A 22 11.507 3.907 9.855 1.00 0.00 C ATOM 333 C LYS A 22 12.167 2.660 9.253 1.00 0.00 C ATOM 334 O LYS A 22 12.387 2.592 8.059 1.00 0.00 O ATOM 335 CB LYS A 22 12.567 5.026 10.092 1.00 0.00 C ATOM 336 CG LYS A 22 12.976 5.643 8.729 1.00 0.00 C ATOM 337 CD LYS A 22 13.947 6.833 8.920 1.00 0.00 C ATOM 338 CE LYS A 22 15.353 6.336 9.311 1.00 0.00 C ATOM 339 NZ LYS A 22 16.291 7.500 9.391 1.00 0.00 N ATOM 0 H LYS A 22 11.133 4.162 11.962 1.00 0.00 H new ATOM 0 HA LYS A 22 10.758 4.239 9.136 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.158 5.797 10.745 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.442 4.613 10.594 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.449 4.881 8.109 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.086 5.979 8.197 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.005 7.413 7.999 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.564 7.500 9.693 1.00 0.00 H new ATOM 0 HE2 LYS A 22 15.314 5.820 10.271 1.00 0.00 H new ATOM 0 HE3 LYS A 22 15.713 5.616 8.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.239 7.164 9.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 16.336 7.974 8.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 15.950 8.172 10.108 1.00 0.00 H new ATOM 353 N TYR A 23 12.457 1.693 10.078 1.00 0.00 N ATOM 354 CA TYR A 23 13.102 0.445 9.580 1.00 0.00 C ATOM 355 C TYR A 23 12.066 -0.390 8.864 1.00 0.00 C ATOM 356 O TYR A 23 12.281 -0.856 7.763 1.00 0.00 O ATOM 357 CB TYR A 23 13.686 -0.344 10.776 1.00 0.00 C ATOM 358 CG TYR A 23 15.147 0.065 11.018 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.451 1.328 11.493 1.00 0.00 C ATOM 360 CD2 TYR A 23 16.179 -0.824 10.768 1.00 0.00 C ATOM 361 CE1 TYR A 23 16.761 1.695 11.713 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.489 -0.452 10.989 1.00 0.00 C ATOM 363 CZ TYR A 23 17.781 0.810 11.464 1.00 0.00 C ATOM 364 OH TYR A 23 19.079 1.199 11.699 1.00 0.00 O ATOM 0 H TYR A 23 12.274 1.713 11.081 1.00 0.00 H new ATOM 0 HA TYR A 23 13.909 0.690 8.890 1.00 0.00 H new ATOM 0 HB2 TYR A 23 13.094 -0.153 11.671 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.628 -1.414 10.578 1.00 0.00 H new ATOM 0 HD1 TYR A 23 14.656 2.031 11.693 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.957 -1.814 10.398 1.00 0.00 H new ATOM 0 HE1 TYR A 23 16.987 2.684 12.083 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.288 -1.151 10.790 1.00 0.00 H new ATOM 0 HH TYR A 23 19.687 0.463 11.476 1.00 0.00 H new ATOM 374 N ARG A 24 10.956 -0.541 9.516 1.00 0.00 N ATOM 375 CA ARG A 24 9.841 -1.342 8.954 1.00 0.00 C ATOM 376 C ARG A 24 9.144 -0.571 7.792 1.00 0.00 C ATOM 377 O ARG A 24 8.745 -1.144 6.794 1.00 0.00 O ATOM 378 CB ARG A 24 8.928 -1.630 10.211 1.00 0.00 C ATOM 379 CG ARG A 24 7.753 -0.603 10.420 1.00 0.00 C ATOM 380 CD ARG A 24 6.481 -1.160 9.762 1.00 0.00 C ATOM 381 NE ARG A 24 6.032 -2.283 10.635 1.00 0.00 N ATOM 382 CZ ARG A 24 4.952 -2.932 10.326 1.00 0.00 C ATOM 383 NH1 ARG A 24 3.973 -2.294 9.761 1.00 0.00 N ATOM 384 NH2 ARG A 24 4.906 -4.199 10.594 1.00 0.00 N ATOM 0 H ARG A 24 10.769 -0.136 10.433 1.00 0.00 H new ATOM 0 HA ARG A 24 10.141 -2.278 8.483 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.505 -2.630 10.115 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.553 -1.633 11.104 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.584 -0.435 11.484 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.013 0.361 9.982 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.711 -0.392 9.686 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.685 -1.509 8.750 1.00 0.00 H new ATOM 0 HE ARG A 24 6.568 -2.538 11.465 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.059 -1.297 9.566 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.117 -2.790 9.512 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.704 -4.656 11.035 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.072 -4.739 10.364 1.00 0.00 H new ATOM 398 N LEU A 25 9.019 0.719 7.948 1.00 0.00 N ATOM 399 CA LEU A 25 8.377 1.614 6.955 1.00 0.00 C ATOM 400 C LEU A 25 9.298 2.171 5.860 1.00 0.00 C ATOM 401 O LEU A 25 8.810 2.849 4.977 1.00 0.00 O ATOM 402 CB LEU A 25 7.740 2.750 7.765 1.00 0.00 C ATOM 403 CG LEU A 25 6.332 2.355 8.305 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.186 2.761 9.793 1.00 0.00 C ATOM 405 CD2 LEU A 25 5.262 3.153 7.516 1.00 0.00 C ATOM 0 H LEU A 25 9.358 1.211 8.775 1.00 0.00 H new ATOM 0 HA LEU A 25 7.654 1.028 6.387 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.390 3.010 8.600 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.654 3.639 7.140 1.00 0.00 H new ATOM 0 HG LEU A 25 6.208 1.278 8.195 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.197 2.477 10.152 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.947 2.252 10.385 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.312 3.839 9.890 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.269 2.889 7.881 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.428 4.221 7.656 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.335 2.910 6.456 1.00 0.00 H new ATOM 417 N SER A 26 10.576 1.889 5.918 1.00 0.00 N ATOM 418 CA SER A 26 11.470 2.442 4.840 1.00 0.00 C ATOM 419 C SER A 26 12.411 1.389 4.266 1.00 0.00 C ATOM 420 O SER A 26 12.390 1.098 3.084 1.00 0.00 O ATOM 421 CB SER A 26 12.325 3.590 5.399 1.00 0.00 C ATOM 422 OG SER A 26 11.429 4.303 6.238 1.00 0.00 O ATOM 0 H SER A 26 11.031 1.322 6.634 1.00 0.00 H new ATOM 0 HA SER A 26 10.814 2.794 4.044 1.00 0.00 H new ATOM 0 HB2 SER A 26 13.183 3.215 5.957 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.716 4.223 4.602 1.00 0.00 H new ATOM 0 HG SER A 26 11.447 3.917 7.138 1.00 0.00 H new ATOM 428 N PHE A 27 13.228 0.835 5.124 1.00 0.00 N ATOM 429 CA PHE A 27 14.194 -0.200 4.657 1.00 0.00 C ATOM 430 C PHE A 27 13.556 -1.553 4.383 1.00 0.00 C ATOM 431 O PHE A 27 13.762 -2.095 3.317 1.00 0.00 O ATOM 432 CB PHE A 27 15.311 -0.408 5.704 1.00 0.00 C ATOM 433 CG PHE A 27 15.969 0.930 6.102 1.00 0.00 C ATOM 434 CD1 PHE A 27 16.366 1.847 5.141 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.169 1.239 7.437 1.00 0.00 C ATOM 436 CE1 PHE A 27 16.947 3.046 5.506 1.00 0.00 C ATOM 437 CE2 PHE A 27 16.748 2.437 7.804 1.00 0.00 C ATOM 438 CZ PHE A 27 17.138 3.344 6.839 1.00 0.00 C ATOM 0 H PHE A 27 13.267 1.053 6.120 1.00 0.00 H new ATOM 0 HA PHE A 27 14.593 0.182 3.718 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.896 -0.888 6.590 1.00 0.00 H new ATOM 0 HB3 PHE A 27 16.068 -1.081 5.301 1.00 0.00 H new ATOM 0 HD1 PHE A 27 16.219 1.621 4.095 1.00 0.00 H new ATOM 0 HD2 PHE A 27 15.869 0.535 8.199 1.00 0.00 H new ATOM 0 HE1 PHE A 27 17.252 3.751 4.747 1.00 0.00 H new ATOM 0 HE2 PHE A 27 16.896 2.666 8.849 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.590 4.282 7.126 1.00 0.00 H new ATOM 448 N CYS A 28 12.807 -2.051 5.331 1.00 0.00 N ATOM 449 CA CYS A 28 12.128 -3.362 5.217 1.00 0.00 C ATOM 450 C CYS A 28 10.634 -3.373 4.943 1.00 0.00 C ATOM 451 O CYS A 28 9.887 -4.182 5.482 1.00 0.00 O ATOM 452 CB CYS A 28 12.431 -4.043 6.492 1.00 0.00 C ATOM 453 SG CYS A 28 14.178 -3.963 6.968 1.00 0.00 S ATOM 0 H CYS A 28 12.635 -1.575 6.217 1.00 0.00 H new ATOM 0 HA CYS A 28 12.505 -3.854 4.321 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.828 -3.598 7.283 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.133 -5.089 6.414 1.00 0.00 H new ATOM 458 N ARG A 29 10.218 -2.478 4.095 1.00 0.00 N ATOM 459 CA ARG A 29 8.773 -2.415 3.747 1.00 0.00 C ATOM 460 C ARG A 29 8.414 -3.785 3.077 1.00 0.00 C ATOM 461 O ARG A 29 7.278 -4.092 2.786 1.00 0.00 O ATOM 462 CB ARG A 29 8.569 -1.235 2.780 1.00 0.00 C ATOM 463 CG ARG A 29 9.317 0.049 3.203 1.00 0.00 C ATOM 464 CD ARG A 29 9.430 0.961 1.975 1.00 0.00 C ATOM 465 NE ARG A 29 8.047 1.362 1.582 1.00 0.00 N ATOM 466 CZ ARG A 29 7.621 1.365 0.355 1.00 0.00 C ATOM 467 NH1 ARG A 29 8.447 1.471 -0.644 1.00 0.00 N ATOM 468 NH2 ARG A 29 6.343 1.259 0.190 1.00 0.00 N ATOM 0 H ARG A 29 10.811 -1.791 3.630 1.00 0.00 H new ATOM 0 HA ARG A 29 8.131 -2.257 4.613 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.904 -1.529 1.785 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.504 -1.017 2.706 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.780 0.555 4.005 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.307 -0.196 3.587 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.033 1.840 2.205 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.925 0.440 1.155 1.00 0.00 H new ATOM 0 HE ARG A 29 7.401 1.649 2.317 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.449 1.554 -0.471 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.093 1.471 -1.601 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.729 1.179 1.001 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.949 1.255 -0.751 1.00 0.00 H new ATOM 482 N LYS A 30 9.406 -4.600 2.838 1.00 0.00 N ATOM 483 CA LYS A 30 9.179 -5.927 2.209 1.00 0.00 C ATOM 484 C LYS A 30 8.371 -6.849 3.094 1.00 0.00 C ATOM 485 O LYS A 30 7.575 -7.591 2.558 1.00 0.00 O ATOM 486 CB LYS A 30 10.551 -6.581 1.885 1.00 0.00 C ATOM 487 CG LYS A 30 11.469 -6.683 3.146 1.00 0.00 C ATOM 488 CD LYS A 30 11.256 -7.994 3.945 1.00 0.00 C ATOM 489 CE LYS A 30 11.761 -7.788 5.398 1.00 0.00 C ATOM 490 NZ LYS A 30 11.310 -8.877 6.329 1.00 0.00 N ATOM 0 H LYS A 30 10.381 -4.395 3.057 1.00 0.00 H new ATOM 0 HA LYS A 30 8.606 -5.770 1.295 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.389 -7.578 1.474 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.057 -5.998 1.116 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.512 -6.618 2.836 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.277 -5.831 3.798 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.200 -8.266 3.948 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.795 -8.815 3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.850 -7.745 5.397 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.404 -6.827 5.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.744 -8.736 7.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.274 -8.849 6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.599 -9.801 5.949 1.00 0.00 H new ATOM 504 N THR A 31 8.561 -6.800 4.392 1.00 0.00 N ATOM 505 CA THR A 31 7.730 -7.752 5.232 1.00 0.00 C ATOM 506 C THR A 31 7.889 -7.483 6.689 1.00 0.00 C ATOM 507 O THR A 31 6.964 -7.601 7.464 1.00 0.00 O ATOM 508 CB THR A 31 8.123 -9.262 5.036 1.00 0.00 C ATOM 509 OG1 THR A 31 7.707 -9.824 3.797 1.00 0.00 O ATOM 510 CG2 THR A 31 7.540 -10.230 6.069 1.00 0.00 C ATOM 0 H THR A 31 9.208 -6.189 4.890 1.00 0.00 H new ATOM 0 HA THR A 31 6.708 -7.580 4.894 1.00 0.00 H new ATOM 0 HB THR A 31 9.207 -9.183 5.120 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.359 -9.115 3.217 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.871 -11.244 5.845 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.882 -9.949 7.065 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.451 -10.187 6.034 1.00 0.00 H new ATOM 518 N CYS A 32 9.089 -7.126 7.022 1.00 0.00 N ATOM 519 CA CYS A 32 9.337 -6.844 8.462 1.00 0.00 C ATOM 520 C CYS A 32 8.458 -5.705 8.881 1.00 0.00 C ATOM 521 O CYS A 32 7.928 -5.673 9.976 1.00 0.00 O ATOM 522 CB CYS A 32 10.767 -6.444 8.666 1.00 0.00 C ATOM 523 SG CYS A 32 11.738 -7.562 9.704 1.00 0.00 S ATOM 0 H CYS A 32 9.884 -7.019 6.392 1.00 0.00 H new ATOM 0 HA CYS A 32 9.123 -7.736 9.050 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.249 -6.368 7.691 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.789 -5.449 9.111 1.00 0.00 H new ATOM 528 N GLY A 33 8.349 -4.819 7.937 1.00 0.00 N ATOM 529 CA GLY A 33 7.537 -3.638 8.201 1.00 0.00 C ATOM 530 C GLY A 33 6.407 -3.412 7.259 1.00 0.00 C ATOM 531 O GLY A 33 5.285 -3.248 7.667 1.00 0.00 O ATOM 0 H GLY A 33 8.783 -4.871 7.015 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.135 -3.714 9.211 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.185 -2.762 8.181 1.00 0.00 H new