USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=10 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 -148:sc= -1.18 USER MOD Set 1.2: A 18 CYS SG : rot -152:sc= 0.182 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -3.76 K(o=-7,f=-11!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.2! K(o=-7!,f=-10) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.498 X(o=-0.5,f=-0.014) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00748 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= -0.0894 USER MOD Single : A 25 SER OG : rot 95:sc= 0.141 USER MOD Single : A 26 LYS NZ :NH3+ -151:sc= -0.116 (180deg=-1.28) 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= -0.177 X(o=-0.18,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.822 -3.825 -5.073 1.00 0.00 N ATOM 154 CA PHE A 13 -4.546 -2.395 -4.992 1.00 0.00 C ATOM 155 C PHE A 13 -3.275 -2.043 -5.760 1.00 0.00 C ATOM 156 O PHE A 13 -2.276 -2.761 -5.693 1.00 0.00 O ATOM 157 CB PHE A 13 -4.409 -1.962 -3.531 1.00 0.00 C ATOM 158 CG PHE A 13 -5.624 -2.262 -2.701 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.725 -1.421 -2.731 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.665 -3.384 -1.889 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.845 -1.694 -1.969 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.783 -3.663 -1.125 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.874 -2.816 -1.164 1.00 0.00 C ATOM 0 HA PHE A 13 -5.383 -1.862 -5.444 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.546 -2.462 -3.091 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.209 -0.891 -3.495 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.708 -0.541 -3.358 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.814 -4.048 -1.852 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.697 -1.031 -2.003 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.804 -4.542 -0.498 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.748 -3.031 -0.566 1.00 0.00 H new ATOM 173 N LYS A 14 -3.319 -0.934 -6.489 1.00 0.00 N ATOM 174 CA LYS A 14 -2.173 -0.484 -7.270 1.00 0.00 C ATOM 175 C LYS A 14 -1.776 0.937 -6.884 1.00 0.00 C ATOM 176 O LYS A 14 -2.618 1.833 -6.822 1.00 0.00 O ATOM 177 CB LYS A 14 -2.492 -0.548 -8.765 1.00 0.00 C ATOM 178 CG LYS A 14 -1.470 0.164 -9.636 1.00 0.00 C ATOM 179 CD LYS A 14 -1.516 -0.334 -11.070 1.00 0.00 C ATOM 180 CE LYS A 14 -0.713 -1.615 -11.240 1.00 0.00 C ATOM 181 NZ LYS A 14 -0.558 -1.986 -12.674 1.00 0.00 N ATOM 0 H LYS A 14 -4.137 -0.329 -6.556 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.335 -1.147 -7.055 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.553 -1.592 -9.071 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.474 -0.108 -8.938 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.659 1.237 -9.616 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.471 0.008 -9.228 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.551 -0.510 -11.362 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.123 0.434 -11.736 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.271 -1.489 -10.789 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.207 -2.427 -10.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.005 -2.864 -12.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.496 -2.131 -13.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.064 -1.223 -13.179 1.00 0.00 H new ATOM 195 N CYS A 15 -0.487 1.137 -6.626 1.00 0.00 N ATOM 196 CA CYS A 15 0.022 2.449 -6.247 1.00 0.00 C ATOM 197 C CYS A 15 -0.199 3.463 -7.366 1.00 0.00 C ATOM 198 O CYS A 15 -0.678 3.116 -8.445 1.00 0.00 O ATOM 199 CB CYS A 15 1.512 2.363 -5.910 1.00 0.00 C ATOM 200 SG CYS A 15 2.082 3.628 -4.729 1.00 0.00 S ATOM 0 H CYS A 15 0.223 0.407 -6.673 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.525 2.782 -5.365 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.724 1.376 -5.499 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.088 2.455 -6.831 1.00 0.00 H new ATOM 0 HG CYS A 15 3.319 3.936 -4.986 1.00 0.00 H new ATOM 205 N ASN A 16 0.154 4.716 -7.100 1.00 0.00 N ATOM 206 CA ASN A 16 -0.006 5.781 -8.084 1.00 0.00 C ATOM 207 C ASN A 16 1.344 6.196 -8.661 1.00 0.00 C ATOM 208 O ASN A 16 1.506 6.303 -9.877 1.00 0.00 O ATOM 209 CB ASN A 16 -0.697 6.990 -7.451 1.00 0.00 C ATOM 210 CG ASN A 16 -2.117 6.683 -7.016 1.00 0.00 C ATOM 211 OD1 ASN A 16 -3.079 7.159 -7.619 1.00 0.00 O ATOM 212 ND2 ASN A 16 -2.254 5.884 -5.964 1.00 0.00 N ATOM 0 H ASN A 16 0.553 5.019 -6.211 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.626 5.401 -8.896 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.120 7.324 -6.589 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.709 7.813 -8.165 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.185 5.642 -5.625 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.428 5.512 -5.495 1.00 0.00 H new ATOM 219 N LYS A 17 2.311 6.428 -7.780 1.00 0.00 N ATOM 220 CA LYS A 17 3.648 6.830 -8.199 1.00 0.00 C ATOM 221 C LYS A 17 4.365 5.682 -8.903 1.00 0.00 C ATOM 222 O LYS A 17 4.509 5.683 -10.126 1.00 0.00 O ATOM 223 CB LYS A 17 4.466 7.293 -6.992 1.00 0.00 C ATOM 224 CG LYS A 17 3.867 8.490 -6.274 1.00 0.00 C ATOM 225 CD LYS A 17 4.359 9.800 -6.867 1.00 0.00 C ATOM 226 CE LYS A 17 3.357 10.923 -6.647 1.00 0.00 C ATOM 227 NZ LYS A 17 3.408 11.447 -5.254 1.00 0.00 N ATOM 0 H LYS A 17 2.193 6.344 -6.770 1.00 0.00 H new ATOM 0 HA LYS A 17 3.548 7.658 -8.901 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.558 6.466 -6.288 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.474 7.545 -7.322 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.780 8.447 -6.337 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.127 8.448 -5.216 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.314 10.069 -6.415 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.536 9.673 -7.935 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.560 11.733 -7.347 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.352 10.560 -6.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.711 12.211 -5.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.189 10.680 -4.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.360 11.817 -5.057 1.00 0.00 H new ATOM 241 N CYS A 18 4.813 4.704 -8.123 1.00 0.00 N ATOM 242 CA CYS A 18 5.515 3.549 -8.670 1.00 0.00 C ATOM 243 C CYS A 18 4.576 2.693 -9.516 1.00 0.00 C ATOM 244 O CYS A 18 4.996 2.074 -10.492 1.00 0.00 O ATOM 245 CB CYS A 18 6.113 2.707 -7.541 1.00 0.00 C ATOM 246 SG CYS A 18 4.886 2.087 -6.346 1.00 0.00 S ATOM 0 H CYS A 18 4.702 4.688 -7.109 1.00 0.00 H new ATOM 0 HA CYS A 18 6.321 3.913 -9.308 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.642 1.859 -7.976 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.853 3.305 -7.009 1.00 0.00 H new ATOM 0 HG CYS A 18 5.451 1.932 -5.185 1.00 0.00 H new ATOM 251 N GLU A 19 3.303 2.665 -9.132 1.00 0.00 N ATOM 252 CA GLU A 19 2.306 1.885 -9.855 1.00 0.00 C ATOM 253 C GLU A 19 2.523 0.390 -9.638 1.00 0.00 C ATOM 254 O GLU A 19 2.449 -0.403 -10.578 1.00 0.00 O ATOM 255 CB GLU A 19 2.358 2.207 -11.350 1.00 0.00 C ATOM 256 CG GLU A 19 2.435 3.695 -11.649 1.00 0.00 C ATOM 257 CD GLU A 19 1.067 4.337 -11.770 1.00 0.00 C ATOM 258 OE1 GLU A 19 0.334 4.367 -10.759 1.00 0.00 O ATOM 259 OE2 GLU A 19 0.729 4.810 -12.875 1.00 0.00 O ATOM 0 H GLU A 19 2.939 3.173 -8.326 1.00 0.00 H new ATOM 0 HA GLU A 19 1.323 2.153 -9.468 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.223 1.711 -11.790 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.473 1.793 -11.833 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.997 4.192 -10.858 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.987 3.847 -12.576 1.00 0.00 H new ATOM 266 N LYS A 20 2.792 0.011 -8.393 1.00 0.00 N ATOM 267 CA LYS A 20 3.019 -1.387 -8.051 1.00 0.00 C ATOM 268 C LYS A 20 1.800 -1.982 -7.353 1.00 0.00 C ATOM 269 O LYS A 20 1.091 -1.291 -6.621 1.00 0.00 O ATOM 270 CB LYS A 20 4.250 -1.520 -7.150 1.00 0.00 C ATOM 271 CG LYS A 20 5.563 -1.527 -7.913 1.00 0.00 C ATOM 272 CD LYS A 20 6.707 -2.031 -7.048 1.00 0.00 C ATOM 273 CE LYS A 20 6.770 -3.550 -7.038 1.00 0.00 C ATOM 274 NZ LYS A 20 7.763 -4.058 -6.051 1.00 0.00 N ATOM 0 H LYS A 20 2.858 0.654 -7.604 1.00 0.00 H new ATOM 0 HA LYS A 20 3.191 -1.937 -8.976 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.258 -0.696 -6.436 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.170 -2.441 -6.573 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.468 -2.158 -8.797 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.787 -0.519 -8.263 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.650 -1.629 -7.419 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.583 -1.664 -6.029 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.785 -3.953 -6.802 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.031 -3.909 -8.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.776 -5.098 -6.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.708 -3.695 -6.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.500 -3.737 -5.097 1.00 0.00 H new ATOM 288 N THR A 21 1.561 -3.269 -7.584 1.00 0.00 N ATOM 289 CA THR A 21 0.428 -3.957 -6.978 1.00 0.00 C ATOM 290 C THR A 21 0.810 -4.571 -5.636 1.00 0.00 C ATOM 291 O THR A 21 1.917 -5.085 -5.470 1.00 0.00 O ATOM 292 CB THR A 21 -0.116 -5.065 -7.900 1.00 0.00 C ATOM 293 OG1 THR A 21 0.964 -5.869 -8.388 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.880 -4.467 -9.072 1.00 0.00 C ATOM 0 H THR A 21 2.137 -3.856 -8.187 1.00 0.00 H new ATOM 0 HA THR A 21 -0.349 -3.209 -6.824 1.00 0.00 H new ATOM 0 HB THR A 21 -0.799 -5.687 -7.321 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.610 -6.572 -8.972 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.255 -5.268 -9.709 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.718 -3.879 -8.698 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.215 -3.825 -9.650 1.00 0.00 H new ATOM 302 N PHE A 22 -0.111 -4.514 -4.681 1.00 0.00 N ATOM 303 CA PHE A 22 0.130 -5.065 -3.352 1.00 0.00 C ATOM 304 C PHE A 22 -0.904 -6.133 -3.010 1.00 0.00 C ATOM 305 O PHE A 22 -1.959 -6.214 -3.638 1.00 0.00 O ATOM 306 CB PHE A 22 0.098 -3.952 -2.302 1.00 0.00 C ATOM 307 CG PHE A 22 1.230 -2.973 -2.430 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.292 -2.104 -3.507 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.231 -2.922 -1.474 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.333 -1.203 -3.628 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.274 -2.023 -1.589 1.00 0.00 C ATOM 312 CZ PHE A 22 3.325 -1.161 -2.667 1.00 0.00 C ATOM 0 H PHE A 22 -1.032 -4.092 -4.802 1.00 0.00 H new ATOM 0 HA PHE A 22 1.117 -5.527 -3.351 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.847 -3.415 -2.383 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.126 -4.400 -1.309 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.519 -2.131 -4.260 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.196 -3.593 -0.628 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.371 -0.532 -4.473 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.048 -1.994 -0.837 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.138 -0.456 -2.759 1.00 0.00 H new ATOM 322 N SER A 23 -0.592 -6.951 -2.010 1.00 0.00 N ATOM 323 CA SER A 23 -1.491 -8.018 -1.586 1.00 0.00 C ATOM 324 C SER A 23 -2.505 -7.502 -0.568 1.00 0.00 C ATOM 325 O SER A 23 -3.705 -7.745 -0.694 1.00 0.00 O ATOM 326 CB SER A 23 -0.694 -9.178 -0.986 1.00 0.00 C ATOM 327 OG SER A 23 -0.088 -9.959 -2.001 1.00 0.00 O ATOM 0 H SER A 23 0.277 -6.895 -1.478 1.00 0.00 H new ATOM 0 HA SER A 23 -2.031 -8.374 -2.463 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.073 -8.789 -0.316 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.354 -9.805 -0.386 1.00 0.00 H new ATOM 0 HG SER A 23 0.417 -10.693 -1.592 1.00 0.00 H new ATOM 333 N CYS A 24 -2.012 -6.789 0.438 1.00 0.00 N ATOM 334 CA CYS A 24 -2.873 -6.239 1.479 1.00 0.00 C ATOM 335 C CYS A 24 -3.118 -4.751 1.251 1.00 0.00 C ATOM 336 O CYS A 24 -2.446 -4.118 0.436 1.00 0.00 O ATOM 337 CB CYS A 24 -2.247 -6.460 2.857 1.00 0.00 C ATOM 338 SG CYS A 24 -3.414 -6.306 4.230 1.00 0.00 S ATOM 0 H CYS A 24 -1.021 -6.578 0.555 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.831 -6.757 1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.798 -7.453 2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.440 -5.741 2.997 1.00 0.00 H new ATOM 0 HG CYS A 24 -2.792 -6.512 5.353 1.00 0.00 H new ATOM 344 N SER A 25 -4.086 -4.198 1.976 1.00 0.00 N ATOM 345 CA SER A 25 -4.424 -2.785 1.849 1.00 0.00 C ATOM 346 C SER A 25 -3.500 -1.926 2.707 1.00 0.00 C ATOM 347 O SER A 25 -2.792 -1.056 2.199 1.00 0.00 O ATOM 348 CB SER A 25 -5.880 -2.549 2.254 1.00 0.00 C ATOM 349 OG SER A 25 -6.389 -1.366 1.662 1.00 0.00 O ATOM 0 H SER A 25 -4.650 -4.707 2.657 1.00 0.00 H new ATOM 0 HA SER A 25 -4.293 -2.498 0.806 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.488 -3.402 1.951 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.952 -2.476 3.339 1.00 0.00 H new ATOM 0 HG SER A 25 -6.852 -1.591 0.828 1.00 0.00 H new ATOM 355 N LYS A 26 -3.511 -2.178 4.012 1.00 0.00 N ATOM 356 CA LYS A 26 -2.674 -1.430 4.943 1.00 0.00 C ATOM 357 C LYS A 26 -1.214 -1.454 4.502 1.00 0.00 C ATOM 358 O LYS A 26 -0.436 -0.566 4.851 1.00 0.00 O ATOM 359 CB LYS A 26 -2.802 -2.010 6.353 1.00 0.00 C ATOM 360 CG LYS A 26 -2.169 -3.382 6.506 1.00 0.00 C ATOM 361 CD LYS A 26 -1.822 -3.678 7.955 1.00 0.00 C ATOM 362 CE LYS A 26 -2.989 -4.320 8.689 1.00 0.00 C ATOM 363 NZ LYS A 26 -4.100 -3.356 8.916 1.00 0.00 N ATOM 0 H LYS A 26 -4.091 -2.895 4.449 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.016 -0.395 4.950 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.339 -1.324 7.062 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.858 -2.075 6.616 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.854 -4.143 6.132 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.267 -3.438 5.896 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.957 -4.340 7.995 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.539 -2.754 8.458 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.357 -5.169 8.113 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.645 -4.710 9.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.618 -3.620 9.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.711 -2.398 9.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.748 -3.376 8.103 1.00 0.00 H new ATOM 377 N TYR A 27 -0.850 -2.474 3.733 1.00 0.00 N ATOM 378 CA TYR A 27 0.517 -2.613 3.245 1.00 0.00 C ATOM 379 C TYR A 27 0.848 -1.522 2.231 1.00 0.00 C ATOM 380 O TYR A 27 1.950 -0.973 2.229 1.00 0.00 O ATOM 381 CB TYR A 27 0.717 -3.991 2.611 1.00 0.00 C ATOM 382 CG TYR A 27 1.181 -5.046 3.590 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.354 -5.480 4.618 1.00 0.00 C ATOM 384 CD2 TYR A 27 2.447 -5.610 3.485 1.00 0.00 C ATOM 385 CE1 TYR A 27 0.774 -6.443 5.515 1.00 0.00 C ATOM 386 CE2 TYR A 27 2.875 -6.574 4.376 1.00 0.00 C ATOM 387 CZ TYR A 27 2.035 -6.987 5.390 1.00 0.00 C ATOM 388 OH TYR A 27 2.457 -7.948 6.280 1.00 0.00 O ATOM 0 H TYR A 27 -1.482 -3.217 3.434 1.00 0.00 H new ATOM 0 HA TYR A 27 1.191 -2.510 4.095 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.221 -4.314 2.160 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.447 -3.909 1.805 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.635 -5.057 4.718 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.107 -5.289 2.693 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.119 -6.768 6.310 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.862 -7.002 4.280 1.00 0.00 H new ATOM 0 HH TYR A 27 3.368 -8.228 6.052 1.00 0.00 H new ATOM 398 N LEU A 28 -0.116 -1.212 1.371 1.00 0.00 N ATOM 399 CA LEU A 28 0.071 -0.185 0.351 1.00 0.00 C ATOM 400 C LEU A 28 0.082 1.206 0.975 1.00 0.00 C ATOM 401 O LEU A 28 1.062 1.944 0.859 1.00 0.00 O ATOM 402 CB LEU A 28 -1.036 -0.276 -0.701 1.00 0.00 C ATOM 403 CG LEU A 28 -1.033 0.812 -1.775 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.247 0.749 -2.595 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.252 0.676 -2.675 1.00 0.00 C ATOM 0 H LEU A 28 -1.034 -1.656 1.359 1.00 0.00 H new ATOM 0 HA LEU A 28 1.035 -0.355 -0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.962 -1.245 -1.194 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.998 -0.251 -0.190 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.077 1.783 -1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.231 1.531 -3.354 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.106 0.896 -1.940 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.322 -0.225 -3.078 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.233 1.459 -3.433 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.239 -0.300 -3.160 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.158 0.772 -2.077 1.00 0.00 H new ATOM 417 N THR A 29 -1.014 1.561 1.639 1.00 0.00 N ATOM 418 CA THR A 29 -1.131 2.863 2.282 1.00 0.00 C ATOM 419 C THR A 29 0.201 3.302 2.880 1.00 0.00 C ATOM 420 O THR A 29 0.744 4.343 2.509 1.00 0.00 O ATOM 421 CB THR A 29 -2.198 2.847 3.393 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.466 2.464 2.849 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.315 4.214 4.050 1.00 0.00 C ATOM 0 H THR A 29 -1.834 0.964 1.745 1.00 0.00 H new ATOM 0 HA THR A 29 -1.431 3.571 1.510 1.00 0.00 H new ATOM 0 HB THR A 29 -1.893 2.123 4.148 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.138 2.455 3.562 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.074 4.178 4.831 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.356 4.490 4.488 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.599 4.954 3.302 1.00 0.00 H new ATOM 431 N GLN A 30 0.723 2.502 3.804 1.00 0.00 N ATOM 432 CA GLN A 30 1.992 2.810 4.452 1.00 0.00 C ATOM 433 C GLN A 30 3.105 2.970 3.421 1.00 0.00 C ATOM 434 O GLN A 30 3.939 3.870 3.527 1.00 0.00 O ATOM 435 CB GLN A 30 2.360 1.710 5.449 1.00 0.00 C ATOM 436 CG GLN A 30 1.785 1.933 6.839 1.00 0.00 C ATOM 437 CD GLN A 30 2.367 3.155 7.522 1.00 0.00 C ATOM 438 OE1 GLN A 30 1.646 4.094 7.860 1.00 0.00 O ATOM 439 NE2 GLN A 30 3.679 3.148 7.731 1.00 0.00 N ATOM 0 H GLN A 30 0.287 1.636 4.121 1.00 0.00 H new ATOM 0 HA GLN A 30 1.878 3.753 4.987 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.006 0.752 5.068 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.446 1.644 5.520 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.703 2.042 6.767 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.976 1.053 7.453 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.238 2.348 7.434 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.127 3.942 8.188 1.00 0.00 H new ATOM 448 N HIS A 31 3.111 2.092 2.423 1.00 0.00 N ATOM 449 CA HIS A 31 4.122 2.136 1.372 1.00 0.00 C ATOM 450 C HIS A 31 4.069 3.464 0.623 1.00 0.00 C ATOM 451 O HIS A 31 5.047 4.211 0.597 1.00 0.00 O ATOM 452 CB HIS A 31 3.922 0.978 0.394 1.00 0.00 C ATOM 453 CG HIS A 31 4.479 1.243 -0.971 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.692 0.748 -1.398 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.979 1.957 -2.007 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.916 1.146 -2.638 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.891 1.880 -3.031 1.00 0.00 N ATOM 0 H HIS A 31 2.428 1.342 2.320 1.00 0.00 H new ATOM 0 HA HIS A 31 5.102 2.041 1.840 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.393 0.083 0.802 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.856 0.766 0.308 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.319 0.165 -0.843 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.039 2.488 -2.025 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.789 0.911 -3.229 1.00 0.00 H new ATOM 465 N GLU A 32 2.922 3.751 0.016 1.00 0.00 N ATOM 466 CA GLU A 32 2.744 4.988 -0.735 1.00 0.00 C ATOM 467 C GLU A 32 3.527 6.131 -0.094 1.00 0.00 C ATOM 468 O GLU A 32 4.007 7.031 -0.782 1.00 0.00 O ATOM 469 CB GLU A 32 1.260 5.354 -0.814 1.00 0.00 C ATOM 470 CG GLU A 32 0.411 4.304 -1.511 1.00 0.00 C ATOM 471 CD GLU A 32 -1.033 4.738 -1.678 1.00 0.00 C ATOM 472 OE1 GLU A 32 -1.277 5.958 -1.783 1.00 0.00 O ATOM 473 OE2 GLU A 32 -1.917 3.857 -1.705 1.00 0.00 O ATOM 0 H GLU A 32 2.102 3.144 0.030 1.00 0.00 H new ATOM 0 HA GLU A 32 3.126 4.829 -1.743 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.878 5.507 0.195 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.156 6.302 -1.341 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.838 4.089 -2.491 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.444 3.377 -0.939 1.00 0.00 H new ATOM 480 N ARG A 33 3.650 6.087 1.229 1.00 0.00 N ATOM 481 CA ARG A 33 4.373 7.118 1.963 1.00 0.00 C ATOM 482 C ARG A 33 5.767 7.325 1.380 1.00 0.00 C ATOM 483 O ARG A 33 6.170 8.453 1.094 1.00 0.00 O ATOM 484 CB ARG A 33 4.478 6.742 3.442 1.00 0.00 C ATOM 485 CG ARG A 33 3.131 6.606 4.133 1.00 0.00 C ATOM 486 CD ARG A 33 3.279 6.597 5.647 1.00 0.00 C ATOM 487 NE ARG A 33 3.231 7.944 6.209 1.00 0.00 N ATOM 488 CZ ARG A 33 3.510 8.221 7.478 1.00 0.00 C ATOM 489 NH1 ARG A 33 3.855 7.250 8.312 1.00 0.00 N ATOM 490 NH2 ARG A 33 3.444 9.472 7.916 1.00 0.00 N ATOM 0 H ARG A 33 3.258 5.349 1.814 1.00 0.00 H new ATOM 0 HA ARG A 33 3.817 8.051 1.870 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.019 5.800 3.531 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.068 7.499 3.960 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.483 7.430 3.835 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.646 5.686 3.808 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.485 5.993 6.085 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.224 6.125 5.916 1.00 0.00 H new ATOM 0 HE ARG A 33 2.969 8.714 5.594 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.907 6.287 7.980 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.069 7.466 9.286 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.179 10.222 7.278 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.658 9.683 8.891 1.00 0.00 H new ATOM 504 N ILE A 34 6.499 6.230 1.206 1.00 0.00 N ATOM 505 CA ILE A 34 7.848 6.291 0.657 1.00 0.00 C ATOM 506 C ILE A 34 7.938 7.322 -0.464 1.00 0.00 C ATOM 507 O ILE A 34 9.009 7.864 -0.739 1.00 0.00 O ATOM 508 CB ILE A 34 8.299 4.921 0.117 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.529 4.573 -1.159 1.00 0.00 C ATOM 510 CG2 ILE A 34 8.099 3.844 1.172 1.00 0.00 C ATOM 511 CD1 ILE A 34 8.296 3.669 -2.099 1.00 0.00 C ATOM 0 H ILE A 34 6.180 5.289 1.437 1.00 0.00 H new ATOM 0 HA ILE A 34 8.508 6.585 1.473 1.00 0.00 H new ATOM 0 HB ILE A 34 9.361 4.974 -0.124 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.591 4.089 -0.887 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.273 5.494 -1.682 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.422 2.882 0.775 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.687 4.088 2.057 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.044 3.790 1.441 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.690 3.464 -2.982 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.222 4.159 -2.400 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.529 2.732 -1.593 1.00 0.00 H new ATOM 523 N HIS A 35 6.806 7.589 -1.107 1.00 0.00 N ATOM 524 CA HIS A 35 6.756 8.557 -2.197 1.00 0.00 C ATOM 525 C HIS A 35 6.460 9.957 -1.668 1.00 0.00 C ATOM 526 O HIS A 35 5.324 10.427 -1.726 1.00 0.00 O ATOM 527 CB HIS A 35 5.695 8.151 -3.220 1.00 0.00 C ATOM 528 CG HIS A 35 5.841 6.743 -3.708 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.997 6.263 -4.288 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.969 5.707 -3.699 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.829 4.994 -4.616 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.607 4.633 -4.268 1.00 0.00 N ATOM 0 H HIS A 35 5.911 7.149 -0.892 1.00 0.00 H new ATOM 0 HA HIS A 35 7.732 8.570 -2.683 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.708 8.272 -2.774 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.745 8.829 -4.072 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.959 5.723 -3.316 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.565 4.360 -5.088 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.203 3.706 -4.401 1.00 0.00 H new