USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 199 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 12 CYS SG : rot 140:sc= -0.815 USER MOD Set 1.2: A 15 CYS SG : rot -36:sc= -1.09 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -10.2! C(o=-20!,f=-21!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -8.15! C(o=-20!,f=-20!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.169 K(o=-0.17,f=-2.3!) USER MOD Single : A 16 HIS : no HD1:sc= -0.227 X(o=-0.23,f=0.0093) USER MOD Single : A 17 TYR OH : rot 180:sc= -0.0563 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0164 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0131 K(o=-0.013,f=-0.79) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc=-0.00713 K(o=-0.0071,f=-1.8) USER MOD Single : A 32 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0517) USER MOD ----------------------------------------------------------------- ATOM 102 N TYR A 10 -5.716 -7.088 -2.056 1.00 0.00 N ATOM 103 CA TYR A 10 -4.741 -6.525 -2.983 1.00 0.00 C ATOM 104 C TYR A 10 -3.320 -6.724 -2.466 1.00 0.00 C ATOM 105 O TYR A 10 -3.115 -7.132 -1.323 1.00 0.00 O ATOM 106 CB TYR A 10 -5.013 -5.036 -3.200 1.00 0.00 C ATOM 107 CG TYR A 10 -6.129 -4.760 -4.183 1.00 0.00 C ATOM 108 CD1 TYR A 10 -7.460 -4.831 -3.791 1.00 0.00 C ATOM 109 CD2 TYR A 10 -5.852 -4.430 -5.504 1.00 0.00 C ATOM 110 CE1 TYR A 10 -8.482 -4.581 -4.685 1.00 0.00 C ATOM 111 CE2 TYR A 10 -6.868 -4.177 -6.405 1.00 0.00 C ATOM 112 CZ TYR A 10 -8.181 -4.254 -5.991 1.00 0.00 C ATOM 113 OH TYR A 10 -9.196 -4.004 -6.886 1.00 0.00 O ATOM 0 HA TYR A 10 -4.838 -7.048 -3.935 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.262 -4.578 -2.243 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.101 -4.557 -3.555 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.699 -5.086 -2.769 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.825 -4.370 -5.832 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.511 -4.641 -4.364 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.635 -3.920 -7.428 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.814 -3.787 -7.762 1.00 0.00 H new ATOM 123 N TYR A 11 -2.342 -6.433 -3.317 1.00 0.00 N ATOM 124 CA TYR A 11 -0.939 -6.581 -2.948 1.00 0.00 C ATOM 125 C TYR A 11 -0.195 -5.257 -3.092 1.00 0.00 C ATOM 126 O TYR A 11 -0.116 -4.691 -4.182 1.00 0.00 O ATOM 127 CB TYR A 11 -0.272 -7.650 -3.816 1.00 0.00 C ATOM 128 CG TYR A 11 -1.218 -8.740 -4.267 1.00 0.00 C ATOM 129 CD1 TYR A 11 -1.906 -9.517 -3.344 1.00 0.00 C ATOM 130 CD2 TYR A 11 -1.424 -8.991 -5.618 1.00 0.00 C ATOM 131 CE1 TYR A 11 -2.771 -10.514 -3.753 1.00 0.00 C ATOM 132 CE2 TYR A 11 -2.288 -9.986 -6.036 1.00 0.00 C ATOM 133 CZ TYR A 11 -2.958 -10.744 -5.099 1.00 0.00 C ATOM 134 OH TYR A 11 -3.820 -11.736 -5.511 1.00 0.00 O ATOM 0 H TYR A 11 -2.495 -6.093 -4.267 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.895 -6.890 -1.904 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.165 -7.173 -4.694 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.548 -8.101 -3.257 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.762 -9.339 -2.288 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.900 -8.399 -6.354 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.298 -11.110 -3.022 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.437 -10.168 -7.090 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.839 -11.767 -6.490 1.00 0.00 H new ATOM 144 N CYS A 12 0.349 -4.768 -1.982 1.00 0.00 N ATOM 145 CA CYS A 12 1.087 -3.511 -1.982 1.00 0.00 C ATOM 146 C CYS A 12 2.193 -3.529 -3.034 1.00 0.00 C ATOM 147 O CYS A 12 2.717 -4.587 -3.380 1.00 0.00 O ATOM 148 CB CYS A 12 1.688 -3.249 -0.599 1.00 0.00 C ATOM 149 SG CYS A 12 2.741 -1.765 -0.515 1.00 0.00 S ATOM 0 H CYS A 12 0.292 -5.224 -1.071 1.00 0.00 H new ATOM 0 HA CYS A 12 0.390 -2.709 -2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.879 -3.148 0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.276 -4.116 -0.300 1.00 0.00 H new ATOM 0 HG CYS A 12 2.516 -1.136 0.600 1.00 0.00 H new ATOM 154 N SER A 13 2.541 -2.349 -3.538 1.00 0.00 N ATOM 155 CA SER A 13 3.581 -2.229 -4.552 1.00 0.00 C ATOM 156 C SER A 13 4.968 -2.256 -3.915 1.00 0.00 C ATOM 157 O SER A 13 5.819 -3.061 -4.292 1.00 0.00 O ATOM 158 CB SER A 13 3.399 -0.936 -5.349 1.00 0.00 C ATOM 159 OG SER A 13 2.386 -1.079 -6.330 1.00 0.00 O ATOM 0 H SER A 13 2.118 -1.463 -3.261 1.00 0.00 H new ATOM 0 HA SER A 13 3.494 -3.080 -5.228 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.142 -0.121 -4.672 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.339 -0.666 -5.830 1.00 0.00 H new ATOM 0 HG SER A 13 2.288 -0.238 -6.824 1.00 0.00 H new ATOM 165 N GLN A 14 5.185 -1.370 -2.949 1.00 0.00 N ATOM 166 CA GLN A 14 6.468 -1.292 -2.260 1.00 0.00 C ATOM 167 C GLN A 14 6.788 -2.606 -1.555 1.00 0.00 C ATOM 168 O GLN A 14 7.773 -3.271 -1.876 1.00 0.00 O ATOM 169 CB GLN A 14 6.457 -0.145 -1.247 1.00 0.00 C ATOM 170 CG GLN A 14 6.582 1.230 -1.883 1.00 0.00 C ATOM 171 CD GLN A 14 8.012 1.577 -2.248 1.00 0.00 C ATOM 172 OE1 GLN A 14 8.642 0.892 -3.055 1.00 0.00 O ATOM 173 NE2 GLN A 14 8.532 2.644 -1.654 1.00 0.00 N ATOM 0 H GLN A 14 4.490 -0.697 -2.626 1.00 0.00 H new ATOM 0 HA GLN A 14 7.241 -1.103 -3.004 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.532 -0.188 -0.673 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.276 -0.286 -0.542 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.963 1.269 -2.779 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.194 1.981 -1.195 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.973 3.182 -0.992 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.490 2.926 -1.860 1.00 0.00 H new ATOM 182 N CYS A 15 5.950 -2.974 -0.591 1.00 0.00 N ATOM 183 CA CYS A 15 6.144 -4.208 0.161 1.00 0.00 C ATOM 184 C CYS A 15 5.119 -5.261 -0.249 1.00 0.00 C ATOM 185 O CYS A 15 4.332 -5.051 -1.173 1.00 0.00 O ATOM 186 CB CYS A 15 6.040 -3.936 1.663 1.00 0.00 C ATOM 187 SG CYS A 15 4.342 -3.623 2.245 1.00 0.00 S ATOM 0 H CYS A 15 5.130 -2.435 -0.312 1.00 0.00 H new ATOM 0 HA CYS A 15 7.140 -4.589 -0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.447 -4.789 2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.662 -3.075 1.910 1.00 0.00 H new ATOM 0 HG CYS A 15 3.686 -2.965 1.336 1.00 0.00 H new ATOM 192 N HIS A 16 5.134 -6.395 0.445 1.00 0.00 N ATOM 193 CA HIS A 16 4.205 -7.482 0.154 1.00 0.00 C ATOM 194 C HIS A 16 3.072 -7.515 1.175 1.00 0.00 C ATOM 195 O HIS A 16 2.631 -8.587 1.593 1.00 0.00 O ATOM 196 CB HIS A 16 4.941 -8.822 0.147 1.00 0.00 C ATOM 197 CG HIS A 16 4.301 -9.852 -0.732 1.00 0.00 C ATOM 198 ND1 HIS A 16 4.865 -10.289 -1.912 1.00 0.00 N ATOM 199 CD2 HIS A 16 3.140 -10.533 -0.596 1.00 0.00 C ATOM 200 CE1 HIS A 16 4.076 -11.194 -2.465 1.00 0.00 C ATOM 201 NE2 HIS A 16 3.023 -11.361 -1.686 1.00 0.00 N ATOM 0 H HIS A 16 5.779 -6.585 1.212 1.00 0.00 H new ATOM 0 HA HIS A 16 3.776 -7.307 -0.833 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.967 -8.662 -0.183 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.990 -9.206 1.166 1.00 0.00 H new ATOM 0 HD2 HIS A 16 2.436 -10.443 0.218 1.00 0.00 H new ATOM 0 HE1 HIS A 16 4.261 -11.709 -3.396 1.00 0.00 H new ATOM 0 HE2 HIS A 16 2.249 -12.001 -1.864 1.00 0.00 H new ATOM 209 N TYR A 17 2.605 -6.337 1.572 1.00 0.00 N ATOM 210 CA TYR A 17 1.525 -6.232 2.547 1.00 0.00 C ATOM 211 C TYR A 17 0.164 -6.265 1.857 1.00 0.00 C ATOM 212 O TYR A 17 -0.092 -5.500 0.928 1.00 0.00 O ATOM 213 CB TYR A 17 1.667 -4.944 3.359 1.00 0.00 C ATOM 214 CG TYR A 17 0.459 -4.631 4.213 1.00 0.00 C ATOM 215 CD1 TYR A 17 0.255 -5.278 5.426 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.478 -3.689 3.808 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.847 -4.996 6.210 1.00 0.00 C ATOM 218 CE2 TYR A 17 -1.583 -3.400 4.586 1.00 0.00 C ATOM 219 CZ TYR A 17 -1.763 -4.056 5.786 1.00 0.00 C ATOM 220 OH TYR A 17 -2.862 -3.771 6.563 1.00 0.00 O ATOM 0 H TYR A 17 2.957 -5.441 1.234 1.00 0.00 H new ATOM 0 HA TYR A 17 1.592 -7.087 3.220 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.544 -5.024 4.001 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.845 -4.112 2.677 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.970 -6.014 5.762 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.341 -3.174 2.869 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.990 -5.509 7.150 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.302 -2.664 4.256 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.406 -3.086 6.121 1.00 0.00 H new ATOM 230 N SER A 18 -0.705 -7.158 2.321 1.00 0.00 N ATOM 231 CA SER A 18 -2.039 -7.294 1.748 1.00 0.00 C ATOM 232 C SER A 18 -3.111 -6.995 2.792 1.00 0.00 C ATOM 233 O SER A 18 -3.081 -7.531 3.900 1.00 0.00 O ATOM 234 CB SER A 18 -2.235 -8.704 1.189 1.00 0.00 C ATOM 235 OG SER A 18 -1.228 -9.022 0.244 1.00 0.00 O ATOM 0 H SER A 18 -0.509 -7.797 3.091 1.00 0.00 H new ATOM 0 HA SER A 18 -2.135 -6.573 0.937 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.215 -9.428 2.004 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.216 -8.779 0.719 1.00 0.00 H new ATOM 0 HG SER A 18 -1.375 -9.929 -0.098 1.00 0.00 H new ATOM 241 N SER A 19 -4.058 -6.136 2.429 1.00 0.00 N ATOM 242 CA SER A 19 -5.138 -5.762 3.334 1.00 0.00 C ATOM 243 C SER A 19 -6.449 -5.588 2.573 1.00 0.00 C ATOM 244 O SER A 19 -6.464 -5.548 1.343 1.00 0.00 O ATOM 245 CB SER A 19 -4.789 -4.469 4.073 1.00 0.00 C ATOM 246 OG SER A 19 -4.929 -3.343 3.223 1.00 0.00 O ATOM 0 H SER A 19 -4.099 -5.686 1.515 1.00 0.00 H new ATOM 0 HA SER A 19 -5.263 -6.565 4.061 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.438 -4.356 4.942 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.766 -4.523 4.445 1.00 0.00 H new ATOM 0 HG SER A 19 -4.702 -2.529 3.719 1.00 0.00 H new ATOM 252 N ILE A 20 -7.547 -5.486 3.314 1.00 0.00 N ATOM 253 CA ILE A 20 -8.863 -5.316 2.711 1.00 0.00 C ATOM 254 C ILE A 20 -9.224 -3.840 2.587 1.00 0.00 C ATOM 255 O ILE A 20 -8.799 -3.015 3.397 1.00 0.00 O ATOM 256 CB ILE A 20 -9.954 -6.033 3.527 1.00 0.00 C ATOM 257 CG1 ILE A 20 -11.272 -6.055 2.749 1.00 0.00 C ATOM 258 CG2 ILE A 20 -10.140 -5.354 4.875 1.00 0.00 C ATOM 259 CD1 ILE A 20 -11.264 -7.008 1.574 1.00 0.00 C ATOM 0 H ILE A 20 -7.551 -5.518 4.333 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.814 -5.761 1.717 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.639 -7.062 3.701 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -12.080 -6.333 3.426 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.489 -5.049 2.389 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.915 -5.873 5.440 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.203 -5.386 5.431 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -10.436 -4.316 4.722 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -12.229 -6.971 1.069 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.478 -6.718 0.876 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.078 -8.022 1.929 1.00 0.00 H new ATOM 271 N THR A 21 -10.013 -3.512 1.569 1.00 0.00 N ATOM 272 CA THR A 21 -10.433 -2.135 1.339 1.00 0.00 C ATOM 273 C THR A 21 -9.292 -1.300 0.770 1.00 0.00 C ATOM 274 O THR A 21 -8.935 -0.259 1.321 1.00 0.00 O ATOM 275 CB THR A 21 -10.937 -1.478 2.638 1.00 0.00 C ATOM 276 OG1 THR A 21 -11.769 -2.393 3.359 1.00 0.00 O ATOM 277 CG2 THR A 21 -11.717 -0.207 2.334 1.00 0.00 C ATOM 0 H THR A 21 -10.374 -4.182 0.890 1.00 0.00 H new ATOM 0 HA THR A 21 -11.249 -2.169 0.617 1.00 0.00 H new ATOM 0 HB THR A 21 -10.071 -1.218 3.247 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.084 -1.968 4.184 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.063 0.239 3.266 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.072 0.499 1.811 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.575 -0.448 1.707 1.00 0.00 H new ATOM 285 N LYS A 22 -8.723 -1.763 -0.338 1.00 0.00 N ATOM 286 CA LYS A 22 -7.622 -1.057 -0.985 1.00 0.00 C ATOM 287 C LYS A 22 -7.801 0.453 -0.870 1.00 0.00 C ATOM 288 O LYS A 22 -6.826 1.199 -0.797 1.00 0.00 O ATOM 289 CB LYS A 22 -7.528 -1.459 -2.459 1.00 0.00 C ATOM 290 CG LYS A 22 -8.739 -1.049 -3.280 1.00 0.00 C ATOM 291 CD LYS A 22 -8.455 -1.131 -4.770 1.00 0.00 C ATOM 292 CE LYS A 22 -7.575 0.020 -5.234 1.00 0.00 C ATOM 293 NZ LYS A 22 -7.058 -0.199 -6.613 1.00 0.00 N ATOM 0 H LYS A 22 -9.006 -2.624 -0.807 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.698 -1.335 -0.479 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.636 -1.009 -2.894 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.404 -2.540 -2.525 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.582 -1.694 -3.033 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.029 -0.031 -3.019 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.966 -2.078 -4.997 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.395 -1.117 -5.322 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.145 0.949 -5.203 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.737 0.137 -4.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.463 0.607 -6.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.493 -1.072 -6.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.857 -0.285 -7.274 1.00 0.00 H new ATOM 307 N ASN A 23 -9.054 0.896 -0.851 1.00 0.00 N ATOM 308 CA ASN A 23 -9.360 2.318 -0.743 1.00 0.00 C ATOM 309 C ASN A 23 -8.438 2.998 0.264 1.00 0.00 C ATOM 310 O ASN A 23 -7.896 4.072 -0.001 1.00 0.00 O ATOM 311 CB ASN A 23 -10.820 2.517 -0.331 1.00 0.00 C ATOM 312 CG ASN A 23 -11.305 3.931 -0.585 1.00 0.00 C ATOM 313 OD1 ASN A 23 -10.820 4.884 0.024 1.00 0.00 O ATOM 314 ND2 ASN A 23 -12.269 4.073 -1.488 1.00 0.00 N ATOM 0 H ASN A 23 -9.873 0.291 -0.909 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.200 2.774 -1.720 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.448 1.816 -0.880 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.931 2.282 0.728 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.636 5.001 -1.700 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.642 3.254 -1.969 1.00 0.00 H new ATOM 321 N CYS A 24 -8.265 2.366 1.420 1.00 0.00 N ATOM 322 CA CYS A 24 -7.409 2.909 2.468 1.00 0.00 C ATOM 323 C CYS A 24 -5.964 2.459 2.278 1.00 0.00 C ATOM 324 O CYS A 24 -5.027 3.185 2.610 1.00 0.00 O ATOM 325 CB CYS A 24 -7.914 2.476 3.844 1.00 0.00 C ATOM 326 SG CYS A 24 -7.008 3.207 5.228 1.00 0.00 S ATOM 0 H CYS A 24 -8.706 1.477 1.655 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.443 3.997 2.403 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.967 2.742 3.933 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.852 1.390 3.916 1.00 0.00 H new ATOM 0 HG CYS A 24 -7.511 2.782 6.349 1.00 0.00 H new ATOM 332 N LEU A 25 -5.791 1.255 1.743 1.00 0.00 N ATOM 333 CA LEU A 25 -4.460 0.706 1.510 1.00 0.00 C ATOM 334 C LEU A 25 -3.509 1.782 0.995 1.00 0.00 C ATOM 335 O LEU A 25 -2.322 1.786 1.324 1.00 0.00 O ATOM 336 CB LEU A 25 -4.531 -0.449 0.509 1.00 0.00 C ATOM 337 CG LEU A 25 -3.192 -0.958 -0.025 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.526 -1.874 0.991 1.00 0.00 C ATOM 339 CD2 LEU A 25 -3.386 -1.681 -1.350 1.00 0.00 C ATOM 0 H LEU A 25 -6.556 0.641 1.463 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.077 0.333 2.460 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.051 -1.282 0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.140 -0.133 -0.338 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.540 -0.101 -0.194 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.574 -2.227 0.594 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.352 -1.325 1.917 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.174 -2.727 1.191 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.422 -2.036 -1.715 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.055 -2.529 -1.207 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.820 -0.996 -2.078 1.00 0.00 H new ATOM 351 N LYS A 26 -4.038 2.694 0.188 1.00 0.00 N ATOM 352 CA LYS A 26 -3.239 3.779 -0.370 1.00 0.00 C ATOM 353 C LYS A 26 -2.390 4.441 0.710 1.00 0.00 C ATOM 354 O LYS A 26 -1.204 4.701 0.509 1.00 0.00 O ATOM 355 CB LYS A 26 -4.144 4.820 -1.032 1.00 0.00 C ATOM 356 CG LYS A 26 -3.406 5.761 -1.968 1.00 0.00 C ATOM 357 CD LYS A 26 -4.311 6.264 -3.080 1.00 0.00 C ATOM 358 CE LYS A 26 -5.343 7.251 -2.557 1.00 0.00 C ATOM 359 NZ LYS A 26 -6.047 7.956 -3.663 1.00 0.00 N ATOM 0 H LYS A 26 -5.018 2.704 -0.095 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.573 3.356 -1.122 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.927 4.306 -1.590 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.637 5.406 -0.256 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.018 6.608 -1.402 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.548 5.247 -2.401 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.708 6.742 -3.853 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.818 5.420 -3.548 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.071 6.723 -1.942 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.853 7.982 -1.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.742 8.620 -3.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.356 8.481 -4.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.536 7.261 -4.262 1.00 0.00 H new ATOM 373 N ARG A 27 -3.006 4.710 1.857 1.00 0.00 N ATOM 374 CA ARG A 27 -2.306 5.342 2.970 1.00 0.00 C ATOM 375 C ARG A 27 -1.136 4.480 3.436 1.00 0.00 C ATOM 376 O ARG A 27 -0.001 4.950 3.521 1.00 0.00 O ATOM 377 CB ARG A 27 -3.270 5.586 4.133 1.00 0.00 C ATOM 378 CG ARG A 27 -2.585 6.080 5.397 1.00 0.00 C ATOM 379 CD ARG A 27 -3.590 6.342 6.508 1.00 0.00 C ATOM 380 NE ARG A 27 -4.223 5.111 6.974 1.00 0.00 N ATOM 381 CZ ARG A 27 -3.583 4.166 7.654 1.00 0.00 C ATOM 382 NH1 ARG A 27 -2.298 4.311 7.946 1.00 0.00 N ATOM 383 NH2 ARG A 27 -4.229 3.074 8.043 1.00 0.00 N ATOM 0 H ARG A 27 -3.987 4.500 2.040 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.914 6.299 2.625 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.019 6.316 3.826 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.800 4.660 4.355 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.857 5.341 5.730 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.034 6.995 5.180 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.088 6.830 7.343 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.356 7.030 6.150 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.211 4.969 6.766 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.799 5.149 7.649 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.809 3.584 8.468 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.218 2.960 7.820 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.737 2.349 8.565 1.00 0.00 H new ATOM 397 N HIS A 28 -1.422 3.218 3.738 1.00 0.00 N ATOM 398 CA HIS A 28 -0.393 2.290 4.196 1.00 0.00 C ATOM 399 C HIS A 28 0.922 2.532 3.462 1.00 0.00 C ATOM 400 O HIS A 28 1.984 2.611 4.080 1.00 0.00 O ATOM 401 CB HIS A 28 -0.850 0.846 3.986 1.00 0.00 C ATOM 402 CG HIS A 28 0.281 -0.118 3.793 1.00 0.00 C ATOM 403 ND1 HIS A 28 0.604 -1.092 4.713 1.00 0.00 N ATOM 404 CD2 HIS A 28 1.165 -0.253 2.777 1.00 0.00 C ATOM 405 CE1 HIS A 28 1.640 -1.785 4.273 1.00 0.00 C ATOM 406 NE2 HIS A 28 1.999 -1.296 3.100 1.00 0.00 N ATOM 0 H HIS A 28 -2.356 2.814 3.674 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.231 2.461 5.260 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.442 0.532 4.846 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.505 0.804 3.116 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.207 0.347 1.880 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.112 -2.610 4.785 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.770 -1.637 2.527 1.00 0.00 H new ATOM 414 N VAL A 29 0.844 2.648 2.140 1.00 0.00 N ATOM 415 CA VAL A 29 2.029 2.882 1.322 1.00 0.00 C ATOM 416 C VAL A 29 2.653 4.237 1.633 1.00 0.00 C ATOM 417 O VAL A 29 3.876 4.380 1.648 1.00 0.00 O ATOM 418 CB VAL A 29 1.695 2.814 -0.180 1.00 0.00 C ATOM 419 CG1 VAL A 29 2.931 3.112 -1.015 1.00 0.00 C ATOM 420 CG2 VAL A 29 1.117 1.453 -0.536 1.00 0.00 C ATOM 0 H VAL A 29 -0.027 2.584 1.613 1.00 0.00 H new ATOM 0 HA VAL A 29 2.742 2.094 1.564 1.00 0.00 H new ATOM 0 HB VAL A 29 0.944 3.572 -0.402 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.676 3.059 -2.074 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.297 4.111 -0.779 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.706 2.379 -0.792 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.887 1.423 -1.601 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.844 0.676 -0.300 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.205 1.284 0.037 1.00 0.00 H new ATOM 430 N ILE A 30 1.805 5.230 1.879 1.00 0.00 N ATOM 431 CA ILE A 30 2.273 6.575 2.191 1.00 0.00 C ATOM 432 C ILE A 30 2.895 6.631 3.582 1.00 0.00 C ATOM 433 O ILE A 30 3.803 7.423 3.835 1.00 0.00 O ATOM 434 CB ILE A 30 1.129 7.603 2.111 1.00 0.00 C ATOM 435 CG1 ILE A 30 0.453 7.539 0.739 1.00 0.00 C ATOM 436 CG2 ILE A 30 1.656 9.004 2.383 1.00 0.00 C ATOM 437 CD1 ILE A 30 -0.991 7.990 0.756 1.00 0.00 C ATOM 0 H ILE A 30 0.790 5.128 1.868 1.00 0.00 H new ATOM 0 HA ILE A 30 3.028 6.827 1.447 1.00 0.00 H new ATOM 0 HB ILE A 30 0.388 7.361 2.873 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.011 8.160 0.038 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.501 6.516 0.366 1.00 0.00 H new ATOM 0 HG21 ILE A 30 0.836 9.719 2.323 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.097 9.040 3.379 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.414 9.258 1.642 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.406 7.918 -0.249 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.563 7.354 1.431 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.045 9.023 1.098 1.00 0.00 H new ATOM 449 N GLN A 31 2.401 5.785 4.480 1.00 0.00 N ATOM 450 CA GLN A 31 2.909 5.738 5.846 1.00 0.00 C ATOM 451 C GLN A 31 4.063 4.748 5.964 1.00 0.00 C ATOM 452 O GLN A 31 5.213 5.138 6.166 1.00 0.00 O ATOM 453 CB GLN A 31 1.791 5.355 6.816 1.00 0.00 C ATOM 454 CG GLN A 31 1.026 6.549 7.365 1.00 0.00 C ATOM 455 CD GLN A 31 1.768 7.253 8.484 1.00 0.00 C ATOM 456 OE1 GLN A 31 2.990 7.150 8.595 1.00 0.00 O ATOM 457 NE2 GLN A 31 1.032 7.975 9.320 1.00 0.00 N ATOM 0 H GLN A 31 1.650 5.123 4.286 1.00 0.00 H new ATOM 0 HA GLN A 31 3.279 6.731 6.103 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.093 4.689 6.308 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.219 4.795 7.647 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.837 7.257 6.558 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.055 6.216 7.731 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.022 8.033 9.191 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.477 8.472 10.092 1.00 0.00 H new ATOM 466 N LYS A 32 3.748 3.463 5.837 1.00 0.00 N ATOM 467 CA LYS A 32 4.757 2.415 5.928 1.00 0.00 C ATOM 468 C LYS A 32 5.944 2.721 5.020 1.00 0.00 C ATOM 469 O LYS A 32 7.055 2.243 5.251 1.00 0.00 O ATOM 470 CB LYS A 32 4.151 1.061 5.553 1.00 0.00 C ATOM 471 CG LYS A 32 2.946 0.678 6.396 1.00 0.00 C ATOM 472 CD LYS A 32 3.361 -0.052 7.662 1.00 0.00 C ATOM 473 CE LYS A 32 2.236 -0.077 8.685 1.00 0.00 C ATOM 474 NZ LYS A 32 2.065 1.242 9.354 1.00 0.00 N ATOM 0 H LYS A 32 2.801 3.123 5.671 1.00 0.00 H new ATOM 0 HA LYS A 32 5.111 2.375 6.958 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.857 1.082 4.503 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.915 0.290 5.655 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.385 1.575 6.659 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.279 0.045 5.812 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.653 -1.073 7.416 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.236 0.434 8.094 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.305 -0.358 8.194 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.444 -0.840 9.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.398 1.146 10.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.984 1.571 9.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.694 1.932 8.671 1.00 0.00 H new ATOM 488 N HIS A 33 5.702 3.523 3.988 1.00 0.00 N ATOM 489 CA HIS A 33 6.752 3.896 3.047 1.00 0.00 C ATOM 490 C HIS A 33 6.744 5.400 2.791 1.00 0.00 C ATOM 491 O HIS A 33 5.760 5.950 2.296 1.00 0.00 O ATOM 492 CB HIS A 33 6.575 3.141 1.729 1.00 0.00 C ATOM 493 CG HIS A 33 5.938 1.795 1.889 1.00 0.00 C ATOM 494 ND1 HIS A 33 6.353 0.873 2.827 1.00 0.00 N ATOM 495 CD2 HIS A 33 4.908 1.219 1.226 1.00 0.00 C ATOM 496 CE1 HIS A 33 5.608 -0.213 2.732 1.00 0.00 C ATOM 497 NE2 HIS A 33 4.723 -0.029 1.769 1.00 0.00 N ATOM 0 H HIS A 33 4.788 3.927 3.782 1.00 0.00 H new ATOM 0 HA HIS A 33 7.712 3.626 3.486 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.967 3.743 1.054 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.550 3.018 1.257 1.00 0.00 H new ATOM 0 HD1 HIS A 33 7.116 1.009 3.490 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.338 1.659 0.421 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.706 -1.101 3.339 1.00 0.00 H new