USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 191 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 15 CYS SG : rot 12:sc= -0.451 USER MOD Set 1.2: A 18 CYS SG : rot -133:sc= -0.127 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.44 K(o=-6.9,f=-9.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.86! X(o=-6.9!,f=-7.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -154:sc= -0.0444 (180deg=-0.792) USER MOD Single : A 21 THR OG1 : rot 180:sc=0.000677 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= -0.428 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 159:sc= -0.0421 (180deg=-0.308) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0854 K(o=-0.085,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.785 -3.867 -4.721 1.00 0.00 N ATOM 154 CA PHE A 13 -4.461 -2.461 -4.510 1.00 0.00 C ATOM 155 C PHE A 13 -3.197 -2.074 -5.271 1.00 0.00 C ATOM 156 O PHE A 13 -2.102 -2.542 -4.959 1.00 0.00 O ATOM 157 CB PHE A 13 -4.280 -2.175 -3.018 1.00 0.00 C ATOM 158 CG PHE A 13 -5.517 -2.426 -2.205 1.00 0.00 C ATOM 159 CD1 PHE A 13 -5.934 -3.719 -1.933 1.00 0.00 C ATOM 160 CD2 PHE A 13 -6.264 -1.368 -1.712 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.072 -3.953 -1.186 1.00 0.00 C ATOM 162 CE2 PHE A 13 -7.404 -1.596 -0.963 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.808 -2.890 -0.699 1.00 0.00 C ATOM 0 HA PHE A 13 -5.289 -1.863 -4.889 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.470 -2.795 -2.633 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.975 -1.136 -2.890 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.362 -4.554 -2.310 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.952 -0.354 -1.915 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.386 -4.966 -0.983 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.978 -0.763 -0.585 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.697 -3.071 -0.113 1.00 0.00 H new ATOM 173 N LYS A 14 -3.356 -1.215 -6.272 1.00 0.00 N ATOM 174 CA LYS A 14 -2.228 -0.762 -7.079 1.00 0.00 C ATOM 175 C LYS A 14 -1.874 0.685 -6.755 1.00 0.00 C ATOM 176 O LYS A 14 -2.752 1.541 -6.646 1.00 0.00 O ATOM 177 CB LYS A 14 -2.554 -0.898 -8.569 1.00 0.00 C ATOM 178 CG LYS A 14 -1.502 -0.288 -9.479 1.00 0.00 C ATOM 179 CD LYS A 14 -1.986 -0.210 -10.917 1.00 0.00 C ATOM 180 CE LYS A 14 -0.828 -0.030 -11.886 1.00 0.00 C ATOM 181 NZ LYS A 14 -1.217 -0.364 -13.284 1.00 0.00 N ATOM 0 H LYS A 14 -4.255 -0.818 -6.544 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.368 -1.389 -6.842 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.665 -1.954 -8.813 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.514 -0.422 -8.767 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.248 0.711 -9.125 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.590 -0.883 -9.433 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.533 -1.119 -11.167 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.683 0.621 -11.023 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.476 1.001 -11.844 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.004 -0.664 -11.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.400 -0.228 -13.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.529 -1.355 -13.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.994 0.258 -13.586 1.00 0.00 H new ATOM 195 N CYS A 15 -0.581 0.953 -6.605 1.00 0.00 N ATOM 196 CA CYS A 15 -0.109 2.298 -6.294 1.00 0.00 C ATOM 197 C CYS A 15 -0.253 3.217 -7.504 1.00 0.00 C ATOM 198 O CYS A 15 -0.572 2.767 -8.604 1.00 0.00 O ATOM 199 CB CYS A 15 1.351 2.256 -5.842 1.00 0.00 C ATOM 200 SG CYS A 15 1.860 3.690 -4.839 1.00 0.00 S ATOM 0 H CYS A 15 0.159 0.257 -6.694 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.721 2.694 -5.484 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.516 1.346 -5.265 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.991 2.196 -6.722 1.00 0.00 H new ATOM 0 HG CYS A 15 0.809 4.371 -4.491 1.00 0.00 H new ATOM 205 N ASN A 16 -0.014 4.507 -7.291 1.00 0.00 N ATOM 206 CA ASN A 16 -0.117 5.490 -8.363 1.00 0.00 C ATOM 207 C ASN A 16 1.267 5.926 -8.836 1.00 0.00 C ATOM 208 O ASN A 16 1.589 5.832 -10.020 1.00 0.00 O ATOM 209 CB ASN A 16 -0.914 6.708 -7.892 1.00 0.00 C ATOM 210 CG ASN A 16 -2.365 6.373 -7.605 1.00 0.00 C ATOM 211 OD1 ASN A 16 -3.196 6.331 -8.513 1.00 0.00 O ATOM 212 ND2 ASN A 16 -2.677 6.132 -6.337 1.00 0.00 N ATOM 0 H ASN A 16 0.252 4.896 -6.386 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.638 5.025 -9.200 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.453 7.115 -6.992 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.867 7.486 -8.654 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.638 5.901 -6.083 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.956 6.178 -5.617 1.00 0.00 H new ATOM 219 N LYS A 17 2.082 6.404 -7.902 1.00 0.00 N ATOM 220 CA LYS A 17 3.432 6.854 -8.220 1.00 0.00 C ATOM 221 C LYS A 17 4.231 5.742 -8.891 1.00 0.00 C ATOM 222 O LYS A 17 4.522 5.806 -10.086 1.00 0.00 O ATOM 223 CB LYS A 17 4.149 7.318 -6.951 1.00 0.00 C ATOM 224 CG LYS A 17 3.396 8.391 -6.184 1.00 0.00 C ATOM 225 CD LYS A 17 3.510 9.746 -6.862 1.00 0.00 C ATOM 226 CE LYS A 17 4.766 10.484 -6.425 1.00 0.00 C ATOM 227 NZ LYS A 17 5.062 11.646 -7.308 1.00 0.00 N ATOM 0 H LYS A 17 1.831 6.490 -6.917 1.00 0.00 H new ATOM 0 HA LYS A 17 3.356 7.692 -8.913 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.306 6.459 -6.298 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.134 7.699 -7.219 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.346 8.111 -6.102 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.788 8.457 -5.169 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.523 9.613 -7.944 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.632 10.347 -6.625 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.646 10.830 -5.398 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.612 9.797 -6.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.925 12.122 -6.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.202 11.314 -8.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.266 12.314 -7.281 1.00 0.00 H new ATOM 241 N CYS A 18 4.583 4.722 -8.115 1.00 0.00 N ATOM 242 CA CYS A 18 5.349 3.594 -8.634 1.00 0.00 C ATOM 243 C CYS A 18 4.467 2.684 -9.483 1.00 0.00 C ATOM 244 O CYS A 18 4.906 2.156 -10.505 1.00 0.00 O ATOM 245 CB CYS A 18 5.965 2.797 -7.483 1.00 0.00 C ATOM 246 SG CYS A 18 4.743 2.016 -6.381 1.00 0.00 S ATOM 0 H CYS A 18 4.350 4.653 -7.124 1.00 0.00 H new ATOM 0 HA CYS A 18 6.148 3.987 -9.263 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.612 2.023 -7.896 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.598 3.461 -6.894 1.00 0.00 H new ATOM 0 HG CYS A 18 5.070 2.240 -5.143 1.00 0.00 H new ATOM 251 N GLU A 19 3.222 2.505 -9.053 1.00 0.00 N ATOM 252 CA GLU A 19 2.279 1.658 -9.774 1.00 0.00 C ATOM 253 C GLU A 19 2.604 0.181 -9.564 1.00 0.00 C ATOM 254 O GLU A 19 2.619 -0.604 -10.512 1.00 0.00 O ATOM 255 CB GLU A 19 2.302 1.988 -11.268 1.00 0.00 C ATOM 256 CG GLU A 19 2.336 3.479 -11.561 1.00 0.00 C ATOM 257 CD GLU A 19 2.561 3.780 -13.030 1.00 0.00 C ATOM 258 OE1 GLU A 19 1.651 3.503 -13.839 1.00 0.00 O ATOM 259 OE2 GLU A 19 3.648 4.292 -13.370 1.00 0.00 O ATOM 0 H GLU A 19 2.843 2.935 -8.209 1.00 0.00 H new ATOM 0 HA GLU A 19 1.281 1.853 -9.381 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.174 1.517 -11.722 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.422 1.553 -11.741 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.396 3.930 -11.241 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.128 3.943 -10.973 1.00 0.00 H new ATOM 266 N LYS A 20 2.864 -0.189 -8.315 1.00 0.00 N ATOM 267 CA LYS A 20 3.187 -1.570 -7.977 1.00 0.00 C ATOM 268 C LYS A 20 2.010 -2.252 -7.287 1.00 0.00 C ATOM 269 O LYS A 20 1.360 -1.665 -6.421 1.00 0.00 O ATOM 270 CB LYS A 20 4.421 -1.620 -7.074 1.00 0.00 C ATOM 271 CG LYS A 20 5.730 -1.421 -7.819 1.00 0.00 C ATOM 272 CD LYS A 20 6.917 -1.897 -6.998 1.00 0.00 C ATOM 273 CE LYS A 20 7.227 -3.362 -7.264 1.00 0.00 C ATOM 274 NZ LYS A 20 6.489 -4.263 -6.335 1.00 0.00 N ATOM 0 H LYS A 20 2.857 0.449 -7.519 1.00 0.00 H new ATOM 0 HA LYS A 20 3.400 -2.104 -8.903 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.330 -0.852 -6.306 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.447 -2.582 -6.562 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.698 -1.964 -8.763 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.854 -0.366 -8.062 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.791 -1.290 -7.235 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.708 -1.755 -5.938 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.965 -3.608 -8.293 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.299 -3.531 -7.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.013 -5.155 -6.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.394 -3.803 -5.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.544 -4.461 -6.721 1.00 0.00 H new ATOM 288 N THR A 21 1.743 -3.495 -7.673 1.00 0.00 N ATOM 289 CA THR A 21 0.645 -4.257 -7.091 1.00 0.00 C ATOM 290 C THR A 21 1.023 -4.808 -5.721 1.00 0.00 C ATOM 291 O THR A 21 2.141 -5.283 -5.519 1.00 0.00 O ATOM 292 CB THR A 21 0.225 -5.425 -8.004 1.00 0.00 C ATOM 293 OG1 THR A 21 1.373 -6.202 -8.363 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.459 -4.911 -9.261 1.00 0.00 C ATOM 0 H THR A 21 2.272 -3.996 -8.387 1.00 0.00 H new ATOM 0 HA THR A 21 -0.194 -3.570 -6.984 1.00 0.00 H new ATOM 0 HB THR A 21 -0.480 -6.050 -7.456 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.098 -6.943 -8.942 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.746 -5.754 -9.890 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.348 -4.344 -8.985 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.227 -4.266 -9.810 1.00 0.00 H new ATOM 302 N PHE A 22 0.085 -4.741 -4.782 1.00 0.00 N ATOM 303 CA PHE A 22 0.321 -5.233 -3.430 1.00 0.00 C ATOM 304 C PHE A 22 -0.734 -6.262 -3.034 1.00 0.00 C ATOM 305 O PHE A 22 -1.671 -6.528 -3.787 1.00 0.00 O ATOM 306 CB PHE A 22 0.316 -4.072 -2.434 1.00 0.00 C ATOM 307 CG PHE A 22 1.450 -3.107 -2.632 1.00 0.00 C ATOM 308 CD1 PHE A 22 2.697 -3.361 -2.083 1.00 0.00 C ATOM 309 CD2 PHE A 22 1.269 -1.947 -3.367 1.00 0.00 C ATOM 310 CE1 PHE A 22 3.742 -2.475 -2.264 1.00 0.00 C ATOM 311 CE2 PHE A 22 2.311 -1.058 -3.552 1.00 0.00 C ATOM 312 CZ PHE A 22 3.549 -1.322 -2.999 1.00 0.00 C ATOM 0 H PHE A 22 -0.845 -4.351 -4.933 1.00 0.00 H new ATOM 0 HA PHE A 22 1.299 -5.715 -3.411 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.628 -3.534 -2.521 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.363 -4.472 -1.421 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.854 -4.261 -1.507 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.303 -1.735 -3.800 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.709 -2.684 -1.831 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.157 -0.158 -4.128 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.364 -0.628 -3.141 1.00 0.00 H new ATOM 322 N SER A 23 -0.574 -6.838 -1.847 1.00 0.00 N ATOM 323 CA SER A 23 -1.510 -7.841 -1.352 1.00 0.00 C ATOM 324 C SER A 23 -2.772 -7.183 -0.803 1.00 0.00 C ATOM 325 O SER A 23 -3.869 -7.388 -1.324 1.00 0.00 O ATOM 326 CB SER A 23 -0.850 -8.692 -0.264 1.00 0.00 C ATOM 327 OG SER A 23 0.304 -9.348 -0.760 1.00 0.00 O ATOM 0 H SER A 23 0.195 -6.628 -1.210 1.00 0.00 H new ATOM 0 HA SER A 23 -1.790 -8.484 -2.187 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.578 -8.060 0.581 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.561 -9.430 0.106 1.00 0.00 H new ATOM 0 HG SER A 23 0.708 -9.884 -0.046 1.00 0.00 H new ATOM 333 N CYS A 24 -2.608 -6.392 0.251 1.00 0.00 N ATOM 334 CA CYS A 24 -3.734 -5.704 0.873 1.00 0.00 C ATOM 335 C CYS A 24 -3.534 -4.192 0.835 1.00 0.00 C ATOM 336 O CYS A 24 -2.526 -3.701 0.328 1.00 0.00 O ATOM 337 CB CYS A 24 -3.911 -6.172 2.318 1.00 0.00 C ATOM 338 SG CYS A 24 -2.453 -5.920 3.358 1.00 0.00 S ATOM 0 H CYS A 24 -1.707 -6.211 0.693 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.634 -5.948 0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.755 -5.642 2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.165 -7.232 2.317 1.00 0.00 H new ATOM 0 HG CYS A 24 -2.700 -6.345 4.562 1.00 0.00 H new ATOM 344 N SER A 25 -4.503 -3.459 1.375 1.00 0.00 N ATOM 345 CA SER A 25 -4.436 -2.002 1.399 1.00 0.00 C ATOM 346 C SER A 25 -3.346 -1.524 2.353 1.00 0.00 C ATOM 347 O SER A 25 -2.536 -0.663 2.008 1.00 0.00 O ATOM 348 CB SER A 25 -5.787 -1.416 1.815 1.00 0.00 C ATOM 349 OG SER A 25 -5.812 -0.011 1.627 1.00 0.00 O ATOM 0 H SER A 25 -5.343 -3.850 1.801 1.00 0.00 H new ATOM 0 HA SER A 25 -4.192 -1.657 0.394 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.583 -1.879 1.232 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.982 -1.650 2.862 1.00 0.00 H new ATOM 0 HG SER A 25 -6.686 0.340 1.898 1.00 0.00 H new ATOM 355 N LYS A 26 -3.331 -2.089 3.555 1.00 0.00 N ATOM 356 CA LYS A 26 -2.341 -1.723 4.561 1.00 0.00 C ATOM 357 C LYS A 26 -0.969 -1.521 3.925 1.00 0.00 C ATOM 358 O LYS A 26 -0.371 -0.451 4.043 1.00 0.00 O ATOM 359 CB LYS A 26 -2.259 -2.802 5.643 1.00 0.00 C ATOM 360 CG LYS A 26 -1.316 -2.453 6.781 1.00 0.00 C ATOM 361 CD LYS A 26 0.098 -2.935 6.501 1.00 0.00 C ATOM 362 CE LYS A 26 0.880 -3.145 7.788 1.00 0.00 C ATOM 363 NZ LYS A 26 0.364 -4.303 8.569 1.00 0.00 N ATOM 0 H LYS A 26 -3.994 -2.803 3.857 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.653 -0.784 5.017 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.256 -2.974 6.049 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.934 -3.737 5.187 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.310 -1.374 6.932 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.678 -2.902 7.706 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.061 -3.869 5.940 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.614 -2.207 5.875 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.932 -3.306 7.551 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.825 -2.243 8.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.100 -4.636 9.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.474 -4.010 9.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.105 -5.072 7.919 1.00 0.00 H new ATOM 377 N TYR A 27 -0.477 -2.554 3.251 1.00 0.00 N ATOM 378 CA TYR A 27 0.825 -2.490 2.597 1.00 0.00 C ATOM 379 C TYR A 27 0.917 -1.271 1.685 1.00 0.00 C ATOM 380 O TYR A 27 1.956 -0.614 1.609 1.00 0.00 O ATOM 381 CB TYR A 27 1.077 -3.765 1.790 1.00 0.00 C ATOM 382 CG TYR A 27 1.764 -4.856 2.580 1.00 0.00 C ATOM 383 CD1 TYR A 27 1.082 -5.566 3.560 1.00 0.00 C ATOM 384 CD2 TYR A 27 3.096 -5.176 2.346 1.00 0.00 C ATOM 385 CE1 TYR A 27 1.706 -6.563 4.285 1.00 0.00 C ATOM 386 CE2 TYR A 27 3.728 -6.173 3.065 1.00 0.00 C ATOM 387 CZ TYR A 27 3.028 -6.863 4.034 1.00 0.00 C ATOM 388 OH TYR A 27 3.653 -7.856 4.753 1.00 0.00 O ATOM 0 H TYR A 27 -0.960 -3.446 3.143 1.00 0.00 H new ATOM 0 HA TYR A 27 1.588 -2.401 3.370 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.125 -4.143 1.417 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.686 -3.520 0.920 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.046 -5.335 3.759 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.647 -4.637 1.590 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.161 -7.104 5.044 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.763 -6.411 2.870 1.00 0.00 H new ATOM 0 HH TYR A 27 4.582 -7.942 4.452 1.00 0.00 H new ATOM 398 N LEU A 28 -0.178 -0.973 0.993 1.00 0.00 N ATOM 399 CA LEU A 28 -0.223 0.168 0.086 1.00 0.00 C ATOM 400 C LEU A 28 -0.220 1.481 0.861 1.00 0.00 C ATOM 401 O LEU A 28 0.390 2.464 0.438 1.00 0.00 O ATOM 402 CB LEU A 28 -1.466 0.089 -0.802 1.00 0.00 C ATOM 403 CG LEU A 28 -1.667 1.247 -1.780 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.448 1.409 -2.674 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.919 1.028 -2.617 1.00 0.00 C ATOM 0 H LEU A 28 -1.046 -1.506 1.043 1.00 0.00 H new ATOM 0 HA LEU A 28 0.668 0.137 -0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.422 -0.839 -1.373 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.344 0.026 -0.159 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.795 2.164 -1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.610 2.238 -3.363 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.429 1.614 -2.060 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.288 0.492 -3.241 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.046 1.862 -3.307 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.821 0.101 -3.182 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.788 0.964 -1.962 1.00 0.00 H new ATOM 417 N THR A 29 -0.905 1.491 2.001 1.00 0.00 N ATOM 418 CA THR A 29 -0.981 2.683 2.837 1.00 0.00 C ATOM 419 C THR A 29 0.397 3.080 3.354 1.00 0.00 C ATOM 420 O THR A 29 0.891 4.167 3.058 1.00 0.00 O ATOM 421 CB THR A 29 -1.925 2.469 4.035 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.209 2.035 3.575 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.076 3.751 4.840 1.00 0.00 C ATOM 0 H THR A 29 -1.415 0.687 2.366 1.00 0.00 H new ATOM 0 HA THR A 29 -1.376 3.484 2.212 1.00 0.00 H new ATOM 0 HB THR A 29 -1.492 1.703 4.679 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.803 1.899 4.343 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.747 3.576 5.681 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.101 4.063 5.213 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.489 4.534 4.204 1.00 0.00 H new ATOM 431 N GLN A 30 1.012 2.191 4.128 1.00 0.00 N ATOM 432 CA GLN A 30 2.334 2.450 4.687 1.00 0.00 C ATOM 433 C GLN A 30 3.353 2.701 3.580 1.00 0.00 C ATOM 434 O GLN A 30 4.235 3.550 3.715 1.00 0.00 O ATOM 435 CB GLN A 30 2.784 1.274 5.554 1.00 0.00 C ATOM 436 CG GLN A 30 2.376 1.402 7.013 1.00 0.00 C ATOM 437 CD GLN A 30 3.293 0.635 7.945 1.00 0.00 C ATOM 438 OE1 GLN A 30 4.512 0.635 7.774 1.00 0.00 O ATOM 439 NE2 GLN A 30 2.710 -0.025 8.939 1.00 0.00 N ATOM 0 H GLN A 30 0.616 1.286 4.382 1.00 0.00 H new ATOM 0 HA GLN A 30 2.270 3.344 5.307 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.366 0.353 5.148 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.869 1.184 5.495 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.376 2.455 7.295 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.355 1.039 7.134 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.696 0.002 9.044 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.276 -0.559 9.598 1.00 0.00 H new ATOM 448 N HIS A 31 3.226 1.956 2.486 1.00 0.00 N ATOM 449 CA HIS A 31 4.137 2.098 1.355 1.00 0.00 C ATOM 450 C HIS A 31 4.018 3.486 0.733 1.00 0.00 C ATOM 451 O HIS A 31 4.998 4.225 0.652 1.00 0.00 O ATOM 452 CB HIS A 31 3.847 1.027 0.303 1.00 0.00 C ATOM 453 CG HIS A 31 4.366 1.370 -1.059 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.484 0.779 -1.610 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.912 2.249 -1.984 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.696 1.281 -2.813 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.757 2.174 -3.065 1.00 0.00 N ATOM 0 H HIS A 31 2.502 1.249 2.359 1.00 0.00 H new ATOM 0 HA HIS A 31 5.156 1.970 1.721 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.289 0.084 0.625 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.770 0.870 0.244 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.057 0.066 -1.159 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.047 2.889 -1.890 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.502 1.007 -3.478 1.00 0.00 H new ATOM 465 N GLU A 32 2.811 3.830 0.293 1.00 0.00 N ATOM 466 CA GLU A 32 2.566 5.129 -0.324 1.00 0.00 C ATOM 467 C GLU A 32 3.437 6.207 0.314 1.00 0.00 C ATOM 468 O GLU A 32 3.854 7.157 -0.349 1.00 0.00 O ATOM 469 CB GLU A 32 1.090 5.509 -0.196 1.00 0.00 C ATOM 470 CG GLU A 32 0.212 4.913 -1.283 1.00 0.00 C ATOM 471 CD GLU A 32 0.110 5.806 -2.505 1.00 0.00 C ATOM 472 OE1 GLU A 32 1.140 6.004 -3.183 1.00 0.00 O ATOM 473 OE2 GLU A 32 -1.000 6.306 -2.783 1.00 0.00 O ATOM 0 H GLU A 32 1.989 3.229 0.352 1.00 0.00 H new ATOM 0 HA GLU A 32 2.824 5.055 -1.380 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.722 5.182 0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.999 6.595 -0.222 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.613 3.944 -1.578 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.786 4.736 -0.882 1.00 0.00 H new ATOM 480 N ARG A 33 3.708 6.053 1.606 1.00 0.00 N ATOM 481 CA ARG A 33 4.528 7.014 2.335 1.00 0.00 C ATOM 482 C ARG A 33 5.850 7.259 1.613 1.00 0.00 C ATOM 483 O ARG A 33 6.239 8.404 1.383 1.00 0.00 O ATOM 484 CB ARG A 33 4.795 6.515 3.756 1.00 0.00 C ATOM 485 CG ARG A 33 3.551 6.462 4.627 1.00 0.00 C ATOM 486 CD ARG A 33 3.904 6.501 6.106 1.00 0.00 C ATOM 487 NE ARG A 33 2.720 6.391 6.954 1.00 0.00 N ATOM 488 CZ ARG A 33 2.665 6.845 8.201 1.00 0.00 C ATOM 489 NH1 ARG A 33 3.721 7.438 8.742 1.00 0.00 N ATOM 490 NH2 ARG A 33 1.552 6.708 8.910 1.00 0.00 N ATOM 0 H ARG A 33 3.372 5.272 2.170 1.00 0.00 H new ATOM 0 HA ARG A 33 3.981 7.956 2.385 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.235 5.519 3.705 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.531 7.166 4.228 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.900 7.302 4.385 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.992 5.552 4.409 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.592 5.687 6.336 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.425 7.432 6.330 1.00 0.00 H new ATOM 0 HE ARG A 33 1.890 5.941 6.568 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.578 7.546 8.200 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.676 7.786 9.700 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.737 6.254 8.498 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.511 7.057 9.868 1.00 0.00 H new ATOM 504 N ILE A 34 6.534 6.176 1.260 1.00 0.00 N ATOM 505 CA ILE A 34 7.811 6.274 0.564 1.00 0.00 C ATOM 506 C ILE A 34 7.786 7.386 -0.479 1.00 0.00 C ATOM 507 O ILE A 34 8.827 7.934 -0.844 1.00 0.00 O ATOM 508 CB ILE A 34 8.180 4.947 -0.125 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.263 4.699 -1.325 1.00 0.00 C ATOM 510 CG2 ILE A 34 8.091 3.794 0.863 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.926 3.925 -2.442 1.00 0.00 C ATOM 0 H ILE A 34 6.226 5.221 1.444 1.00 0.00 H new ATOM 0 HA ILE A 34 8.564 6.504 1.318 1.00 0.00 H new ATOM 0 HB ILE A 34 9.207 5.014 -0.483 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.380 4.154 -0.991 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.918 5.658 -1.713 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.355 2.863 0.361 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.780 3.969 1.689 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.074 3.723 1.248 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.218 3.786 -3.259 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.793 4.478 -2.803 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.246 2.952 -2.070 1.00 0.00 H new ATOM 523 N HIS A 35 6.589 7.717 -0.954 1.00 0.00 N ATOM 524 CA HIS A 35 6.427 8.766 -1.954 1.00 0.00 C ATOM 525 C HIS A 35 6.155 10.112 -1.289 1.00 0.00 C ATOM 526 O HIS A 35 5.005 10.532 -1.160 1.00 0.00 O ATOM 527 CB HIS A 35 5.286 8.417 -2.910 1.00 0.00 C ATOM 528 CG HIS A 35 5.431 7.069 -3.548 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.575 6.665 -4.204 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.568 6.029 -3.625 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.408 5.437 -4.659 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.199 5.027 -4.321 1.00 0.00 N ATOM 0 H HIS A 35 5.718 7.274 -0.662 1.00 0.00 H new ATOM 0 HA HIS A 35 7.355 8.841 -2.520 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.343 8.453 -2.365 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.232 9.176 -3.691 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.569 5.994 -3.215 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.137 4.865 -5.214 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.799 4.115 -4.541 1.00 0.00 H new