USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 193 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 11 CYS SG : rot -154:sc= 0.416 USER MOD Set 1.2: A 14 CYS SG : rot 146:sc= 0.439 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -0.891 K(o=0.052,f=-2.6) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.0875 K(o=0.052,f=-2.5) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0914 K(o=-0.091,f=-1.7!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -170:sc= -0.984 USER MOD Single : A 24 TYR OH : rot 97:sc= 0.426 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.690 2.882 -1.173 1.00 0.00 N ATOM 112 CA LYS A 9 -4.601 2.647 -0.234 1.00 0.00 C ATOM 113 C LYS A 9 -4.997 1.612 0.817 1.00 0.00 C ATOM 114 O LYS A 9 -4.772 1.806 2.011 1.00 0.00 O ATOM 115 CB LYS A 9 -4.194 3.957 0.447 1.00 0.00 C ATOM 116 CG LYS A 9 -4.234 5.172 -0.468 1.00 0.00 C ATOM 117 CD LYS A 9 -4.452 6.455 0.318 1.00 0.00 C ATOM 118 CE LYS A 9 -4.947 7.580 -0.576 1.00 0.00 C ATOM 119 NZ LYS A 9 -5.899 8.476 0.136 1.00 0.00 N ATOM 0 HA LYS A 9 -3.751 2.258 -0.794 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.855 4.133 1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.185 3.849 0.845 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.300 5.240 -1.025 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.033 5.052 -1.199 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.175 6.277 1.114 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.519 6.753 0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.097 8.162 -0.931 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.434 7.158 -1.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.213 9.230 -0.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.723 7.926 0.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.427 8.899 0.961 1.00 0.00 H new ATOM 133 N TYR A 10 -5.585 0.512 0.362 1.00 0.00 N ATOM 134 CA TYR A 10 -6.009 -0.558 1.259 1.00 0.00 C ATOM 135 C TYR A 10 -6.074 -1.888 0.515 1.00 0.00 C ATOM 136 O TYR A 10 -6.728 -1.995 -0.521 1.00 0.00 O ATOM 137 CB TYR A 10 -7.375 -0.232 1.866 1.00 0.00 C ATOM 138 CG TYR A 10 -7.694 -1.032 3.108 1.00 0.00 C ATOM 139 CD1 TYR A 10 -7.873 -2.408 3.044 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.817 -0.412 4.345 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.166 -3.143 4.177 1.00 0.00 C ATOM 142 CE2 TYR A 10 -8.109 -1.140 5.483 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.283 -2.504 5.393 1.00 0.00 C ATOM 144 OH TYR A 10 -8.574 -3.233 6.524 1.00 0.00 O ATOM 0 H TYR A 10 -5.780 0.337 -0.624 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.276 -0.643 2.061 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.411 0.830 2.109 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.148 -0.414 1.119 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.782 -2.912 2.093 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.682 0.657 4.419 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.303 -4.212 4.110 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.200 -0.643 6.437 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.620 -2.633 7.297 1.00 0.00 H new ATOM 154 N CYS A 11 -5.392 -2.898 1.045 1.00 0.00 N ATOM 155 CA CYS A 11 -5.383 -4.215 0.415 1.00 0.00 C ATOM 156 C CYS A 11 -6.594 -5.037 0.843 1.00 0.00 C ATOM 157 O CYS A 11 -6.850 -5.217 2.033 1.00 0.00 O ATOM 158 CB CYS A 11 -4.093 -4.969 0.744 1.00 0.00 C ATOM 159 SG CYS A 11 -3.799 -6.413 -0.327 1.00 0.00 S ATOM 0 H CYS A 11 -4.842 -2.832 1.902 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.433 -4.064 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.249 -4.284 0.656 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.129 -5.299 1.782 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.069 -7.282 0.307 1.00 0.00 H new ATOM 164 N SER A 12 -7.333 -5.534 -0.144 1.00 0.00 N ATOM 165 CA SER A 12 -8.524 -6.342 0.107 1.00 0.00 C ATOM 166 C SER A 12 -8.172 -7.818 0.288 1.00 0.00 C ATOM 167 O SER A 12 -9.031 -8.688 0.148 1.00 0.00 O ATOM 168 CB SER A 12 -9.521 -6.184 -1.041 1.00 0.00 C ATOM 169 OG SER A 12 -10.856 -6.288 -0.575 1.00 0.00 O ATOM 0 H SER A 12 -7.127 -5.390 -1.133 1.00 0.00 H new ATOM 0 HA SER A 12 -8.977 -5.986 1.032 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.375 -5.217 -1.523 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.335 -6.948 -1.796 1.00 0.00 H new ATOM 0 HG SER A 12 -11.474 -6.182 -1.328 1.00 0.00 H new ATOM 175 N THR A 13 -6.909 -8.096 0.591 1.00 0.00 N ATOM 176 CA THR A 13 -6.456 -9.467 0.780 1.00 0.00 C ATOM 177 C THR A 13 -5.589 -9.587 2.028 1.00 0.00 C ATOM 178 O THR A 13 -5.631 -10.599 2.727 1.00 0.00 O ATOM 179 CB THR A 13 -5.673 -9.940 -0.444 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.454 -9.816 -1.619 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.218 -11.380 -0.345 1.00 0.00 C ATOM 0 H THR A 13 -6.182 -7.390 0.711 1.00 0.00 H new ATOM 0 HA THR A 13 -7.335 -10.099 0.908 1.00 0.00 H new ATOM 0 HB THR A 13 -4.792 -9.300 -0.487 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.934 -10.122 -2.391 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.669 -11.651 -1.247 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.570 -11.498 0.524 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.087 -12.030 -0.241 1.00 0.00 H new ATOM 189 N CYS A 14 -4.807 -8.549 2.307 1.00 0.00 N ATOM 190 CA CYS A 14 -3.936 -8.549 3.477 1.00 0.00 C ATOM 191 C CYS A 14 -4.556 -7.763 4.632 1.00 0.00 C ATOM 192 O CYS A 14 -3.991 -7.703 5.723 1.00 0.00 O ATOM 193 CB CYS A 14 -2.569 -7.961 3.127 1.00 0.00 C ATOM 194 SG CYS A 14 -1.713 -8.823 1.771 1.00 0.00 S ATOM 0 H CYS A 14 -4.758 -7.701 1.742 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.811 -9.584 3.794 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.695 -6.913 2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.937 -7.985 4.015 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.031 -7.964 1.073 1.00 0.00 H new ATOM 199 N ASP A 15 -5.717 -7.159 4.387 1.00 0.00 N ATOM 200 CA ASP A 15 -6.399 -6.378 5.412 1.00 0.00 C ATOM 201 C ASP A 15 -5.487 -5.278 5.940 1.00 0.00 C ATOM 202 O ASP A 15 -5.489 -4.967 7.132 1.00 0.00 O ATOM 203 CB ASP A 15 -6.851 -7.286 6.557 1.00 0.00 C ATOM 204 CG ASP A 15 -8.336 -7.165 6.840 1.00 0.00 C ATOM 205 OD1 ASP A 15 -9.098 -6.873 5.895 1.00 0.00 O ATOM 206 OD2 ASP A 15 -8.735 -7.360 8.007 1.00 0.00 O ATOM 0 H ASP A 15 -6.202 -7.196 3.491 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.278 -5.914 4.965 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.614 -8.321 6.311 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.291 -7.036 7.458 1.00 0.00 H new ATOM 211 N ILE A 16 -4.708 -4.698 5.039 1.00 0.00 N ATOM 212 CA ILE A 16 -3.781 -3.632 5.398 1.00 0.00 C ATOM 213 C ILE A 16 -4.203 -2.311 4.767 1.00 0.00 C ATOM 214 O ILE A 16 -4.990 -2.287 3.821 1.00 0.00 O ATOM 215 CB ILE A 16 -2.341 -3.961 4.954 1.00 0.00 C ATOM 216 CG1 ILE A 16 -2.015 -5.429 5.237 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.348 -3.049 5.658 1.00 0.00 C ATOM 218 CD1 ILE A 16 -2.035 -5.779 6.708 1.00 0.00 C ATOM 0 H ILE A 16 -4.699 -4.948 4.050 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.805 -3.543 6.484 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.263 -3.793 3.880 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.732 -6.060 4.712 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.030 -5.659 4.830 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.336 -3.294 5.334 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.568 -2.011 5.409 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.427 -3.188 6.736 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.795 -6.835 6.834 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.298 -5.174 7.236 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.026 -5.581 7.116 1.00 0.00 H new ATOM 230 N SER A 17 -3.673 -1.215 5.295 1.00 0.00 N ATOM 231 CA SER A 17 -3.994 0.108 4.781 1.00 0.00 C ATOM 232 C SER A 17 -2.724 0.905 4.507 1.00 0.00 C ATOM 233 O SER A 17 -1.649 0.569 5.003 1.00 0.00 O ATOM 234 CB SER A 17 -4.881 0.864 5.773 1.00 0.00 C ATOM 235 OG SER A 17 -4.661 0.414 7.099 1.00 0.00 O ATOM 0 H SER A 17 -3.020 -1.217 6.078 1.00 0.00 H new ATOM 0 HA SER A 17 -4.535 -0.015 3.843 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.675 1.932 5.709 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.929 0.725 5.508 1.00 0.00 H new ATOM 0 HG SER A 17 -5.238 0.913 7.714 1.00 0.00 H new ATOM 241 N PHE A 18 -2.854 1.957 3.709 1.00 0.00 N ATOM 242 CA PHE A 18 -1.725 2.800 3.362 1.00 0.00 C ATOM 243 C PHE A 18 -2.131 4.269 3.369 1.00 0.00 C ATOM 244 O PHE A 18 -3.203 4.631 2.886 1.00 0.00 O ATOM 245 CB PHE A 18 -1.192 2.408 1.985 1.00 0.00 C ATOM 246 CG PHE A 18 -0.559 1.045 1.953 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.751 0.863 2.364 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.280 -0.055 1.515 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.332 -0.391 2.336 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.705 -1.310 1.486 1.00 0.00 C ATOM 251 CZ PHE A 18 0.603 -1.480 1.897 1.00 0.00 C ATOM 0 H PHE A 18 -3.738 2.245 3.289 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.940 2.657 4.104 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.010 2.437 1.266 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.459 3.148 1.664 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.325 1.710 2.710 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.303 0.071 1.193 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.355 -0.520 2.657 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.278 -2.159 1.142 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.054 -2.461 1.875 1.00 0.00 H new ATOM 261 N ASN A 19 -1.269 5.110 3.923 1.00 0.00 N ATOM 262 CA ASN A 19 -1.538 6.542 3.993 1.00 0.00 C ATOM 263 C ASN A 19 -1.169 7.241 2.684 1.00 0.00 C ATOM 264 O ASN A 19 -1.302 8.460 2.565 1.00 0.00 O ATOM 265 CB ASN A 19 -0.763 7.170 5.154 1.00 0.00 C ATOM 266 CG ASN A 19 -1.558 7.172 6.445 1.00 0.00 C ATOM 267 OD1 ASN A 19 -2.650 6.609 6.516 1.00 0.00 O ATOM 268 ND2 ASN A 19 -1.012 7.808 7.475 1.00 0.00 N ATOM 0 H ASN A 19 -0.378 4.827 4.331 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.607 6.673 4.160 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.168 6.623 5.304 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.493 8.194 4.895 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.500 7.843 8.370 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.104 8.261 7.371 1.00 0.00 H new ATOM 275 N TYR A 20 -0.708 6.468 1.704 1.00 0.00 N ATOM 276 CA TYR A 20 -0.324 7.019 0.411 1.00 0.00 C ATOM 277 C TYR A 20 -0.556 6.001 -0.700 1.00 0.00 C ATOM 278 O TYR A 20 -0.121 4.853 -0.602 1.00 0.00 O ATOM 279 CB TYR A 20 1.144 7.447 0.428 1.00 0.00 C ATOM 280 CG TYR A 20 1.368 8.820 1.022 1.00 0.00 C ATOM 281 CD1 TYR A 20 0.668 9.924 0.552 1.00 0.00 C ATOM 282 CD2 TYR A 20 2.281 9.011 2.052 1.00 0.00 C ATOM 283 CE1 TYR A 20 0.870 11.180 1.093 1.00 0.00 C ATOM 284 CE2 TYR A 20 2.488 10.264 2.598 1.00 0.00 C ATOM 285 CZ TYR A 20 1.781 11.344 2.115 1.00 0.00 C ATOM 286 OH TYR A 20 1.985 12.593 2.655 1.00 0.00 O ATOM 0 H TYR A 20 -0.592 5.458 1.783 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.945 7.893 0.217 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.720 6.716 0.996 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.529 7.434 -0.592 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.046 9.799 -0.249 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.838 8.167 2.432 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.317 12.028 0.717 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.200 10.396 3.399 1.00 0.00 H new ATOM 0 HH TYR A 20 2.658 12.536 3.366 1.00 0.00 H new ATOM 296 N VAL A 21 -1.243 6.426 -1.756 1.00 0.00 N ATOM 297 CA VAL A 21 -1.528 5.546 -2.885 1.00 0.00 C ATOM 298 C VAL A 21 -0.247 4.917 -3.423 1.00 0.00 C ATOM 299 O VAL A 21 -0.260 3.800 -3.939 1.00 0.00 O ATOM 300 CB VAL A 21 -2.241 6.295 -4.030 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.829 5.309 -5.027 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.324 7.213 -3.481 1.00 0.00 C ATOM 0 H VAL A 21 -1.612 7.372 -1.854 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.191 4.764 -2.513 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.505 6.910 -4.548 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.328 5.855 -5.828 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.031 4.697 -5.448 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.550 4.667 -4.521 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.814 7.731 -4.305 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.060 6.622 -2.935 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.875 7.944 -2.809 1.00 0.00 H new ATOM 312 N LYS A 22 0.860 5.640 -3.286 1.00 0.00 N ATOM 313 CA LYS A 22 2.153 5.150 -3.745 1.00 0.00 C ATOM 314 C LYS A 22 2.574 3.928 -2.942 1.00 0.00 C ATOM 315 O LYS A 22 3.153 2.986 -3.482 1.00 0.00 O ATOM 316 CB LYS A 22 3.213 6.247 -3.628 1.00 0.00 C ATOM 317 CG LYS A 22 2.976 7.424 -4.559 1.00 0.00 C ATOM 318 CD LYS A 22 3.151 7.026 -6.015 1.00 0.00 C ATOM 319 CE LYS A 22 3.500 8.226 -6.882 1.00 0.00 C ATOM 320 NZ LYS A 22 2.307 8.770 -7.585 1.00 0.00 N ATOM 0 H LYS A 22 0.887 6.567 -2.861 1.00 0.00 H new ATOM 0 HA LYS A 22 2.059 4.865 -4.793 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.239 6.607 -2.600 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.192 5.818 -3.840 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.970 7.814 -4.406 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.670 8.228 -4.315 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.938 6.276 -6.096 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.233 6.566 -6.381 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.942 9.005 -6.262 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.253 7.937 -7.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.588 9.586 -8.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.899 8.035 -8.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.598 9.070 -6.885 1.00 0.00 H new ATOM 334 N THR A 23 2.272 3.946 -1.647 1.00 0.00 N ATOM 335 CA THR A 23 2.613 2.832 -0.775 1.00 0.00 C ATOM 336 C THR A 23 1.795 1.604 -1.146 1.00 0.00 C ATOM 337 O THR A 23 2.311 0.488 -1.184 1.00 0.00 O ATOM 338 CB THR A 23 2.374 3.204 0.689 1.00 0.00 C ATOM 339 OG1 THR A 23 2.408 4.609 0.860 1.00 0.00 O ATOM 340 CG2 THR A 23 3.393 2.602 1.633 1.00 0.00 C ATOM 0 H THR A 23 1.794 4.718 -1.182 1.00 0.00 H new ATOM 0 HA THR A 23 3.671 2.602 -0.905 1.00 0.00 H new ATOM 0 HB THR A 23 1.392 2.800 0.934 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.412 4.822 1.817 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.166 2.905 2.655 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.358 1.515 1.561 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.390 2.952 1.364 1.00 0.00 H new ATOM 348 N TYR A 24 0.518 1.822 -1.433 1.00 0.00 N ATOM 349 CA TYR A 24 -0.370 0.736 -1.820 1.00 0.00 C ATOM 350 C TYR A 24 0.105 0.112 -3.125 1.00 0.00 C ATOM 351 O TYR A 24 -0.092 -1.079 -3.365 1.00 0.00 O ATOM 352 CB TYR A 24 -1.799 1.250 -1.972 1.00 0.00 C ATOM 353 CG TYR A 24 -2.827 0.152 -2.135 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.762 -1.007 -1.373 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.863 0.276 -3.053 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.698 -2.013 -1.521 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.803 -0.725 -3.206 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.717 -1.866 -2.438 1.00 0.00 C ATOM 359 OH TYR A 24 -5.652 -2.865 -2.589 1.00 0.00 O ATOM 0 H TYR A 24 0.075 2.740 -1.405 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.354 -0.025 -1.039 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.055 1.848 -1.098 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.847 1.912 -2.837 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.966 -1.124 -0.652 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.934 1.169 -3.656 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.632 -2.909 -0.922 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.602 -0.614 -3.924 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.446 -2.653 -2.055 1.00 0.00 H new ATOM 369 N LEU A 25 0.750 0.925 -3.955 1.00 0.00 N ATOM 370 CA LEU A 25 1.275 0.452 -5.227 1.00 0.00 C ATOM 371 C LEU A 25 2.531 -0.369 -4.985 1.00 0.00 C ATOM 372 O LEU A 25 2.712 -1.439 -5.566 1.00 0.00 O ATOM 373 CB LEU A 25 1.583 1.630 -6.153 1.00 0.00 C ATOM 374 CG LEU A 25 0.391 2.149 -6.959 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.528 3.643 -7.210 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.269 1.393 -8.273 1.00 0.00 C ATOM 0 H LEU A 25 0.921 1.913 -3.768 1.00 0.00 H new ATOM 0 HA LEU A 25 0.524 -0.173 -5.709 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.981 2.449 -5.554 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.369 1.331 -6.847 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.518 1.981 -6.381 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.329 3.995 -7.785 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.567 4.170 -6.257 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.444 3.836 -7.769 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.584 1.774 -8.834 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.179 1.530 -8.857 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.125 0.332 -8.070 1.00 0.00 H new ATOM 388 N ALA A 26 3.389 0.140 -4.110 1.00 0.00 N ATOM 389 CA ALA A 26 4.625 -0.541 -3.769 1.00 0.00 C ATOM 390 C ALA A 26 4.338 -1.895 -3.129 1.00 0.00 C ATOM 391 O ALA A 26 5.114 -2.838 -3.275 1.00 0.00 O ATOM 392 CB ALA A 26 5.464 0.320 -2.836 1.00 0.00 C ATOM 0 H ALA A 26 3.248 1.025 -3.624 1.00 0.00 H new ATOM 0 HA ALA A 26 5.187 -0.710 -4.688 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.387 -0.204 -2.589 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.702 1.263 -3.327 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.904 0.518 -1.922 1.00 0.00 H new ATOM 398 N HIS A 27 3.213 -1.987 -2.422 1.00 0.00 N ATOM 399 CA HIS A 27 2.828 -3.231 -1.764 1.00 0.00 C ATOM 400 C HIS A 27 2.402 -4.277 -2.793 1.00 0.00 C ATOM 401 O HIS A 27 2.709 -5.459 -2.653 1.00 0.00 O ATOM 402 CB HIS A 27 1.694 -2.983 -0.764 1.00 0.00 C ATOM 403 CG HIS A 27 1.061 -4.242 -0.253 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.614 -5.039 0.724 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.091 -4.852 -0.628 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.801 -6.089 0.904 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.249 -6.022 0.109 1.00 0.00 N ATOM 0 H HIS A 27 2.556 -1.218 -2.291 1.00 0.00 H new ATOM 0 HA HIS A 27 3.695 -3.610 -1.222 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.083 -2.413 0.080 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.929 -2.368 -1.239 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.486 -4.862 1.222 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.776 -4.488 -1.379 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.982 -6.887 1.609 1.00 0.00 H new ATOM 415 N LYS A 28 1.689 -3.833 -3.823 1.00 0.00 N ATOM 416 CA LYS A 28 1.222 -4.733 -4.870 1.00 0.00 C ATOM 417 C LYS A 28 2.372 -5.152 -5.779 1.00 0.00 C ATOM 418 O LYS A 28 2.413 -6.283 -6.264 1.00 0.00 O ATOM 419 CB LYS A 28 0.122 -4.061 -5.695 1.00 0.00 C ATOM 420 CG LYS A 28 -0.946 -5.026 -6.184 1.00 0.00 C ATOM 421 CD LYS A 28 -2.304 -4.349 -6.279 1.00 0.00 C ATOM 422 CE LYS A 28 -3.106 -4.871 -7.460 1.00 0.00 C ATOM 423 NZ LYS A 28 -4.496 -4.340 -7.466 1.00 0.00 N ATOM 0 H LYS A 28 1.423 -2.857 -3.955 1.00 0.00 H new ATOM 0 HA LYS A 28 0.816 -5.625 -4.394 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.350 -3.285 -5.093 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.575 -3.567 -6.555 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.664 -5.418 -7.161 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.008 -5.876 -5.505 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.861 -4.517 -5.357 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.169 -3.272 -6.378 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.607 -4.593 -8.389 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.134 -5.960 -7.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.009 -4.720 -8.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.981 -4.626 -6.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.471 -3.302 -7.524 1.00 0.00 H new ATOM 437 N GLN A 29 3.302 -4.232 -6.008 1.00 0.00 N ATOM 438 CA GLN A 29 4.453 -4.504 -6.862 1.00 0.00 C ATOM 439 C GLN A 29 5.583 -5.177 -6.083 1.00 0.00 C ATOM 440 O GLN A 29 6.514 -5.722 -6.676 1.00 0.00 O ATOM 441 CB GLN A 29 4.960 -3.206 -7.493 1.00 0.00 C ATOM 442 CG GLN A 29 5.417 -3.368 -8.934 1.00 0.00 C ATOM 443 CD GLN A 29 6.388 -2.285 -9.362 1.00 0.00 C ATOM 444 OE1 GLN A 29 6.064 -1.437 -10.193 1.00 0.00 O ATOM 445 NE2 GLN A 29 7.590 -2.311 -8.796 1.00 0.00 N ATOM 0 H GLN A 29 3.282 -3.291 -5.614 1.00 0.00 H new ATOM 0 HA GLN A 29 4.129 -5.188 -7.647 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.167 -2.459 -7.454 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.789 -2.822 -6.899 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.890 -4.343 -9.054 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.548 -3.352 -9.591 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.816 -3.033 -8.111 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.287 -1.609 -9.046 1.00 0.00 H new ATOM 454 N PHE A 30 5.505 -5.135 -4.755 1.00 0.00 N ATOM 455 CA PHE A 30 6.531 -5.741 -3.913 1.00 0.00 C ATOM 456 C PHE A 30 6.001 -6.977 -3.191 1.00 0.00 C ATOM 457 O PHE A 30 6.614 -8.043 -3.238 1.00 0.00 O ATOM 458 CB PHE A 30 7.048 -4.725 -2.892 1.00 0.00 C ATOM 459 CG PHE A 30 8.378 -5.095 -2.298 1.00 0.00 C ATOM 460 CD1 PHE A 30 9.417 -5.526 -3.107 1.00 0.00 C ATOM 461 CD2 PHE A 30 8.587 -5.012 -0.931 1.00 0.00 C ATOM 462 CE1 PHE A 30 10.640 -5.867 -2.564 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.809 -5.353 -0.382 1.00 0.00 C ATOM 464 CZ PHE A 30 10.837 -5.780 -1.200 1.00 0.00 C ATOM 0 H PHE A 30 4.745 -4.689 -4.241 1.00 0.00 H new ATOM 0 HA PHE A 30 7.351 -6.051 -4.561 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.132 -3.750 -3.372 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.317 -4.623 -2.090 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.269 -5.596 -4.174 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.787 -4.677 -0.287 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.442 -6.201 -3.206 1.00 0.00 H new ATOM 0 HE2 PHE A 30 9.960 -5.286 0.685 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.793 -6.045 -0.774 1.00 0.00 H new ATOM 474 N TYR A 31 4.863 -6.826 -2.521 1.00 0.00 N ATOM 475 CA TYR A 31 4.260 -7.933 -1.787 1.00 0.00 C ATOM 476 C TYR A 31 3.602 -8.929 -2.735 1.00 0.00 C ATOM 477 O TYR A 31 3.837 -10.134 -2.645 1.00 0.00 O ATOM 478 CB TYR A 31 3.227 -7.407 -0.788 1.00 0.00 C ATOM 479 CG TYR A 31 3.181 -8.190 0.505 1.00 0.00 C ATOM 480 CD1 TYR A 31 2.387 -9.322 0.625 1.00 0.00 C ATOM 481 CD2 TYR A 31 3.933 -7.796 1.605 1.00 0.00 C ATOM 482 CE1 TYR A 31 2.342 -10.041 1.804 1.00 0.00 C ATOM 483 CE2 TYR A 31 3.894 -8.510 2.788 1.00 0.00 C ATOM 484 CZ TYR A 31 3.097 -9.631 2.882 1.00 0.00 C ATOM 485 OH TYR A 31 3.056 -10.344 4.059 1.00 0.00 O ATOM 0 H TYR A 31 4.341 -5.951 -2.471 1.00 0.00 H new ATOM 0 HA TYR A 31 5.054 -8.448 -1.246 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.450 -6.364 -0.563 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.241 -7.430 -1.252 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.794 -9.646 -0.218 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.558 -6.918 1.535 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.719 -10.920 1.881 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.485 -8.191 3.634 1.00 0.00 H new ATOM 0 HH TYR A 31 3.647 -9.922 4.718 1.00 0.00 H new ATOM 495 N HIS A 32 2.779 -8.420 -3.645 1.00 0.00 N ATOM 496 CA HIS A 32 2.087 -9.268 -4.609 1.00 0.00 C ATOM 497 C HIS A 32 2.851 -9.328 -5.928 1.00 0.00 C ATOM 498 O HIS A 32 2.257 -9.264 -7.005 1.00 0.00 O ATOM 499 CB HIS A 32 0.670 -8.747 -4.848 1.00 0.00 C ATOM 500 CG HIS A 32 -0.183 -8.740 -3.618 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.107 -9.717 -3.315 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.242 -7.842 -2.601 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.687 -9.386 -2.152 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.196 -8.259 -1.679 1.00 0.00 N ATOM 0 H HIS A 32 2.575 -7.425 -3.736 1.00 0.00 H new ATOM 0 HA HIS A 32 2.032 -10.276 -4.198 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.727 -7.734 -5.246 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.190 -9.362 -5.609 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.357 -6.947 -2.521 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.457 -9.968 -1.666 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.461 -7.788 -0.814 1.00 0.00 H new