USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 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 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 25 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 15 CYS SG : rot -110:sc= 0.509 USER MOD Set 3.2: A 18 CYS SG : rot -47:sc=-0.00265 USER MOD Set 3.3: A 31 HIS : no HD1:sc= -4.77! C(o=-8.6!,f=-11!) USER MOD Set 3.4: A 35 HIS : no HD1:sc= -4.29! C(o=-8.6!,f=-8.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.423 K(o=-0.42,f=-2.7!) 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= 0.0046 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 33:sc= 0.444 USER MOD Single : A 30 GLN : amide:sc= -1.17 K(o=-1.2,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.556 -3.909 -5.227 1.00 0.00 N ATOM 154 CA PHE A 13 -4.416 -2.457 -5.208 1.00 0.00 C ATOM 155 C PHE A 13 -3.087 -2.031 -5.824 1.00 0.00 C ATOM 156 O PHE A 13 -2.022 -2.487 -5.407 1.00 0.00 O ATOM 157 CB PHE A 13 -4.520 -1.932 -3.775 1.00 0.00 C ATOM 158 CG PHE A 13 -5.728 -2.436 -3.038 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.948 -1.791 -3.158 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.642 -3.554 -2.224 1.00 0.00 C ATOM 161 CE1 PHE A 13 -8.061 -2.252 -2.481 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.753 -4.020 -1.545 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.963 -3.367 -1.673 1.00 0.00 C ATOM 0 HA PHE A 13 -5.224 -2.031 -5.802 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.623 -2.219 -3.226 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.546 -0.843 -3.797 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.030 -0.918 -3.788 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.697 -4.067 -2.119 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.007 -1.740 -2.584 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.674 -4.894 -0.915 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.831 -3.728 -1.142 1.00 0.00 H new ATOM 173 N LYS A 14 -3.157 -1.153 -6.819 1.00 0.00 N ATOM 174 CA LYS A 14 -1.960 -0.663 -7.493 1.00 0.00 C ATOM 175 C LYS A 14 -1.634 0.762 -7.055 1.00 0.00 C ATOM 176 O LYS A 14 -2.531 1.584 -6.863 1.00 0.00 O ATOM 177 CB LYS A 14 -2.149 -0.711 -9.010 1.00 0.00 C ATOM 178 CG LYS A 14 -1.120 0.101 -9.777 1.00 0.00 C ATOM 179 CD LYS A 14 -1.146 -0.224 -11.262 1.00 0.00 C ATOM 180 CE LYS A 14 -0.319 -1.460 -11.576 1.00 0.00 C ATOM 181 NZ LYS A 14 -0.432 -1.854 -13.008 1.00 0.00 N ATOM 0 H LYS A 14 -4.030 -0.766 -7.177 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.127 -1.309 -7.216 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.101 -1.748 -9.341 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.146 -0.344 -9.255 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.313 1.164 -9.633 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.126 -0.099 -9.377 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.176 -0.383 -11.583 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.763 0.625 -11.828 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.726 -1.269 -11.333 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.647 -2.286 -10.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.146 -2.701 -13.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.426 -2.061 -13.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.095 -1.075 -13.610 1.00 0.00 H new ATOM 195 N CYS A 15 -0.346 1.048 -6.900 1.00 0.00 N ATOM 196 CA CYS A 15 0.099 2.373 -6.486 1.00 0.00 C ATOM 197 C CYS A 15 -0.080 3.384 -7.615 1.00 0.00 C ATOM 198 O CYS A 15 -0.487 3.030 -8.721 1.00 0.00 O ATOM 199 CB CYS A 15 1.566 2.330 -6.054 1.00 0.00 C ATOM 200 SG CYS A 15 2.001 3.553 -4.777 1.00 0.00 S ATOM 0 H CYS A 15 0.409 0.379 -7.055 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.513 2.686 -5.640 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.794 1.332 -5.679 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.196 2.494 -6.928 1.00 0.00 H new ATOM 0 HG CYS A 15 2.766 4.468 -5.295 1.00 0.00 H new ATOM 205 N ASN A 16 0.226 4.645 -7.327 1.00 0.00 N ATOM 206 CA ASN A 16 0.099 5.708 -8.317 1.00 0.00 C ATOM 207 C ASN A 16 1.469 6.143 -8.828 1.00 0.00 C ATOM 208 O ASN A 16 1.709 6.189 -10.035 1.00 0.00 O ATOM 209 CB ASN A 16 -0.638 6.907 -7.717 1.00 0.00 C ATOM 210 CG ASN A 16 -1.044 7.922 -8.769 1.00 0.00 C ATOM 211 OD1 ASN A 16 -0.249 8.287 -9.634 1.00 0.00 O ATOM 212 ND2 ASN A 16 -2.287 8.382 -8.697 1.00 0.00 N ATOM 0 H ASN A 16 0.564 4.955 -6.416 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.476 5.320 -9.158 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.527 6.558 -7.191 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.001 7.390 -6.978 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.618 9.067 -9.377 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.912 8.051 -7.962 1.00 0.00 H new ATOM 219 N LYS A 17 2.367 6.460 -7.901 1.00 0.00 N ATOM 220 CA LYS A 17 3.714 6.889 -8.255 1.00 0.00 C ATOM 221 C LYS A 17 4.490 5.756 -8.918 1.00 0.00 C ATOM 222 O LYS A 17 4.748 5.787 -10.122 1.00 0.00 O ATOM 223 CB LYS A 17 4.462 7.373 -7.010 1.00 0.00 C ATOM 224 CG LYS A 17 3.659 8.338 -6.155 1.00 0.00 C ATOM 225 CD LYS A 17 3.887 9.779 -6.578 1.00 0.00 C ATOM 226 CE LYS A 17 2.892 10.213 -7.643 1.00 0.00 C ATOM 227 NZ LYS A 17 1.659 10.797 -7.045 1.00 0.00 N ATOM 0 H LYS A 17 2.185 6.428 -6.898 1.00 0.00 H new ATOM 0 HA LYS A 17 3.630 7.712 -8.964 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.740 6.510 -6.405 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.388 7.858 -7.318 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.598 8.098 -6.233 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.938 8.217 -5.108 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.800 10.432 -5.710 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.902 9.891 -6.960 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.360 10.947 -8.300 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.625 9.356 -8.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.006 11.080 -7.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.199 10.089 -6.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.910 11.630 -6.475 1.00 0.00 H new ATOM 241 N CYS A 18 4.859 4.754 -8.126 1.00 0.00 N ATOM 242 CA CYS A 18 5.604 3.610 -8.636 1.00 0.00 C ATOM 243 C CYS A 18 4.718 2.733 -9.518 1.00 0.00 C ATOM 244 O CYS A 18 5.194 2.111 -10.467 1.00 0.00 O ATOM 245 CB CYS A 18 6.166 2.784 -7.477 1.00 0.00 C ATOM 246 SG CYS A 18 4.899 2.153 -6.330 1.00 0.00 S ATOM 0 H CYS A 18 4.654 4.712 -7.128 1.00 0.00 H new ATOM 0 HA CYS A 18 6.430 3.985 -9.240 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.725 1.941 -7.883 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.874 3.396 -6.918 1.00 0.00 H new ATOM 0 HG CYS A 18 4.079 3.113 -6.019 1.00 0.00 H new ATOM 251 N GLU A 19 3.429 2.691 -9.196 1.00 0.00 N ATOM 252 CA GLU A 19 2.478 1.890 -9.958 1.00 0.00 C ATOM 253 C GLU A 19 2.702 0.401 -9.714 1.00 0.00 C ATOM 254 O GLU A 19 2.676 -0.404 -10.646 1.00 0.00 O ATOM 255 CB GLU A 19 2.602 2.198 -11.452 1.00 0.00 C ATOM 256 CG GLU A 19 2.744 3.679 -11.759 1.00 0.00 C ATOM 257 CD GLU A 19 2.930 3.953 -13.239 1.00 0.00 C ATOM 258 OE1 GLU A 19 3.920 3.453 -13.814 1.00 0.00 O ATOM 259 OE2 GLU A 19 2.088 4.667 -13.821 1.00 0.00 O ATOM 0 H GLU A 19 3.020 3.202 -8.414 1.00 0.00 H new ATOM 0 HA GLU A 19 1.473 2.148 -9.623 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.466 1.668 -11.853 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.723 1.811 -11.968 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.858 4.206 -11.404 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.595 4.080 -11.209 1.00 0.00 H new ATOM 266 N LYS A 20 2.923 0.040 -8.455 1.00 0.00 N ATOM 267 CA LYS A 20 3.151 -1.352 -8.085 1.00 0.00 C ATOM 268 C LYS A 20 1.900 -1.961 -7.462 1.00 0.00 C ATOM 269 O LYS A 20 1.126 -1.272 -6.796 1.00 0.00 O ATOM 270 CB LYS A 20 4.324 -1.456 -7.107 1.00 0.00 C ATOM 271 CG LYS A 20 5.679 -1.536 -7.789 1.00 0.00 C ATOM 272 CD LYS A 20 6.714 -2.198 -6.895 1.00 0.00 C ATOM 273 CE LYS A 20 6.580 -3.713 -6.914 1.00 0.00 C ATOM 274 NZ LYS A 20 7.613 -4.372 -6.068 1.00 0.00 N ATOM 0 H LYS A 20 2.949 0.693 -7.672 1.00 0.00 H new ATOM 0 HA LYS A 20 3.391 -1.908 -8.991 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.311 -0.591 -6.444 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.188 -2.339 -6.482 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.587 -2.098 -8.719 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.014 -0.533 -8.054 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.714 -1.916 -7.224 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.600 -1.834 -5.874 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.588 -3.994 -6.561 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.667 -4.072 -7.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.488 -5.404 -6.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.560 -4.124 -6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.514 -4.049 -5.084 1.00 0.00 H new ATOM 288 N THR A 21 1.707 -3.258 -7.680 1.00 0.00 N ATOM 289 CA THR A 21 0.550 -3.960 -7.139 1.00 0.00 C ATOM 290 C THR A 21 0.874 -4.602 -5.795 1.00 0.00 C ATOM 291 O THR A 21 2.012 -5.001 -5.545 1.00 0.00 O ATOM 292 CB THR A 21 0.050 -5.049 -8.108 1.00 0.00 C ATOM 293 OG1 THR A 21 1.153 -5.836 -8.571 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.671 -4.428 -9.295 1.00 0.00 C ATOM 0 H THR A 21 2.337 -3.844 -8.228 1.00 0.00 H new ATOM 0 HA THR A 21 -0.235 -3.216 -7.003 1.00 0.00 H new ATOM 0 HB THR A 21 -0.652 -5.688 -7.571 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.827 -6.527 -9.185 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.015 -5.216 -9.965 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.527 -3.854 -8.941 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.012 -3.768 -9.831 1.00 0.00 H new ATOM 302 N PHE A 22 -0.132 -4.700 -4.933 1.00 0.00 N ATOM 303 CA PHE A 22 0.047 -5.293 -3.613 1.00 0.00 C ATOM 304 C PHE A 22 -1.002 -6.371 -3.354 1.00 0.00 C ATOM 305 O PHE A 22 -1.951 -6.525 -4.122 1.00 0.00 O ATOM 306 CB PHE A 22 -0.035 -4.215 -2.530 1.00 0.00 C ATOM 307 CG PHE A 22 1.086 -3.217 -2.591 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.022 -2.136 -3.456 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.204 -3.360 -1.785 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.052 -1.217 -3.515 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.237 -2.444 -1.839 1.00 0.00 C ATOM 312 CZ PHE A 22 3.161 -1.370 -2.705 1.00 0.00 C ATOM 0 H PHE A 22 -1.080 -4.376 -5.125 1.00 0.00 H new ATOM 0 HA PHE A 22 1.034 -5.755 -3.581 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.985 -3.689 -2.624 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.031 -4.694 -1.551 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.157 -2.011 -4.091 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.269 -4.198 -1.106 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.990 -0.379 -4.194 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.103 -2.567 -1.205 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.966 -0.652 -2.749 1.00 0.00 H new ATOM 322 N SER A 23 -0.822 -7.115 -2.267 1.00 0.00 N ATOM 323 CA SER A 23 -1.749 -8.181 -1.909 1.00 0.00 C ATOM 324 C SER A 23 -2.859 -7.654 -1.003 1.00 0.00 C ATOM 325 O SER A 23 -3.886 -8.308 -0.818 1.00 0.00 O ATOM 326 CB SER A 23 -1.004 -9.321 -1.211 1.00 0.00 C ATOM 327 OG SER A 23 -0.855 -9.060 0.174 1.00 0.00 O ATOM 0 H SER A 23 -0.043 -6.999 -1.619 1.00 0.00 H new ATOM 0 HA SER A 23 -2.201 -8.559 -2.826 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.548 -10.255 -1.352 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.023 -9.452 -1.667 1.00 0.00 H new ATOM 0 HG SER A 23 -0.378 -9.804 0.598 1.00 0.00 H new ATOM 333 N CYS A 24 -2.643 -6.469 -0.443 1.00 0.00 N ATOM 334 CA CYS A 24 -3.624 -5.854 0.445 1.00 0.00 C ATOM 335 C CYS A 24 -3.435 -4.341 0.498 1.00 0.00 C ATOM 336 O CYS A 24 -2.405 -3.819 0.072 1.00 0.00 O ATOM 337 CB CYS A 24 -3.512 -6.444 1.851 1.00 0.00 C ATOM 338 SG CYS A 24 -4.537 -7.909 2.120 1.00 0.00 S ATOM 0 H CYS A 24 -1.799 -5.915 -0.588 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.618 -6.065 0.050 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.471 -6.702 2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.791 -5.680 2.577 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.631 -8.583 1.012 1.00 0.00 H new ATOM 344 N SER A 25 -4.436 -3.643 1.024 1.00 0.00 N ATOM 345 CA SER A 25 -4.383 -2.190 1.128 1.00 0.00 C ATOM 346 C SER A 25 -3.484 -1.761 2.284 1.00 0.00 C ATOM 347 O SER A 25 -2.669 -0.848 2.147 1.00 0.00 O ATOM 348 CB SER A 25 -5.789 -1.619 1.322 1.00 0.00 C ATOM 349 OG SER A 25 -5.799 -0.214 1.133 1.00 0.00 O ATOM 0 H SER A 25 -5.294 -4.061 1.385 1.00 0.00 H new ATOM 0 HA SER A 25 -3.965 -1.799 0.200 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.476 -2.089 0.618 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.147 -1.857 2.324 1.00 0.00 H new ATOM 0 HG SER A 25 -6.709 0.127 1.261 1.00 0.00 H new ATOM 355 N LYS A 26 -3.637 -2.427 3.423 1.00 0.00 N ATOM 356 CA LYS A 26 -2.840 -2.118 4.604 1.00 0.00 C ATOM 357 C LYS A 26 -1.364 -1.986 4.245 1.00 0.00 C ATOM 358 O LYS A 26 -0.666 -1.111 4.757 1.00 0.00 O ATOM 359 CB LYS A 26 -3.023 -3.204 5.667 1.00 0.00 C ATOM 360 CG LYS A 26 -2.601 -4.587 5.201 1.00 0.00 C ATOM 361 CD LYS A 26 -2.654 -5.597 6.335 1.00 0.00 C ATOM 362 CE LYS A 26 -1.401 -5.536 7.195 1.00 0.00 C ATOM 363 NZ LYS A 26 -1.187 -6.798 7.955 1.00 0.00 N ATOM 0 H LYS A 26 -4.307 -3.185 3.553 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.185 -1.165 5.005 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.446 -2.936 6.552 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.070 -3.235 5.967 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.253 -4.914 4.391 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.589 -4.543 4.798 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.531 -5.405 6.954 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.766 -6.601 5.925 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.535 -5.342 6.562 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.479 -4.701 7.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.323 -6.716 8.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.001 -6.970 8.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.087 -7.591 7.290 1.00 0.00 H new ATOM 377 N TYR A 27 -0.895 -2.860 3.361 1.00 0.00 N ATOM 378 CA TYR A 27 0.499 -2.842 2.934 1.00 0.00 C ATOM 379 C TYR A 27 0.750 -1.710 1.941 1.00 0.00 C ATOM 380 O TYR A 27 1.869 -1.209 1.823 1.00 0.00 O ATOM 381 CB TYR A 27 0.879 -4.182 2.303 1.00 0.00 C ATOM 382 CG TYR A 27 1.126 -5.279 3.314 1.00 0.00 C ATOM 383 CD1 TYR A 27 1.951 -5.065 4.411 1.00 0.00 C ATOM 384 CD2 TYR A 27 0.537 -6.529 3.172 1.00 0.00 C ATOM 385 CE1 TYR A 27 2.181 -6.064 5.338 1.00 0.00 C ATOM 386 CE2 TYR A 27 0.760 -7.533 4.093 1.00 0.00 C ATOM 387 CZ TYR A 27 1.583 -7.296 5.175 1.00 0.00 C ATOM 388 OH TYR A 27 1.809 -8.294 6.094 1.00 0.00 O ATOM 0 H TYR A 27 -1.460 -3.590 2.926 1.00 0.00 H new ATOM 0 HA TYR A 27 1.120 -2.674 3.814 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.083 -4.495 1.627 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.776 -4.048 1.698 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.421 -4.101 4.542 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.107 -6.719 2.326 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.825 -5.881 6.185 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.293 -8.499 3.967 1.00 0.00 H new ATOM 0 HH TYR A 27 1.313 -9.098 5.833 1.00 0.00 H new ATOM 398 N LEU A 28 -0.299 -1.313 1.230 1.00 0.00 N ATOM 399 CA LEU A 28 -0.195 -0.240 0.247 1.00 0.00 C ATOM 400 C LEU A 28 -0.223 1.125 0.926 1.00 0.00 C ATOM 401 O LEU A 28 0.759 1.869 0.892 1.00 0.00 O ATOM 402 CB LEU A 28 -1.334 -0.341 -0.770 1.00 0.00 C ATOM 403 CG LEU A 28 -1.485 0.842 -1.727 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.254 0.976 -2.609 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.737 0.683 -2.577 1.00 0.00 C ATOM 0 H LEU A 28 -1.231 -1.718 1.315 1.00 0.00 H new ATOM 0 HA LEU A 28 0.757 -0.347 -0.272 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.187 -1.245 -1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.270 -0.465 -0.226 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.584 1.752 -1.136 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.380 1.823 -3.283 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.625 1.137 -1.985 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.123 0.064 -3.192 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.829 1.534 -3.252 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.668 -0.236 -3.159 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.613 0.637 -1.930 1.00 0.00 H new ATOM 417 N THR A 29 -1.354 1.450 1.545 1.00 0.00 N ATOM 418 CA THR A 29 -1.510 2.725 2.233 1.00 0.00 C ATOM 419 C THR A 29 -0.199 3.169 2.871 1.00 0.00 C ATOM 420 O THR A 29 0.283 4.272 2.615 1.00 0.00 O ATOM 421 CB THR A 29 -2.596 2.646 3.322 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.850 2.276 2.738 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.740 3.979 4.040 1.00 0.00 C ATOM 0 H THR A 29 -2.176 0.847 1.584 1.00 0.00 H new ATOM 0 HA THR A 29 -1.811 3.455 1.482 1.00 0.00 H new ATOM 0 HB THR A 29 -2.297 1.890 4.048 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.535 2.226 3.437 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.513 3.899 4.805 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.792 4.244 4.508 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.018 4.751 3.322 1.00 0.00 H new ATOM 431 N GLN A 30 0.374 2.303 3.701 1.00 0.00 N ATOM 432 CA GLN A 30 1.630 2.609 4.375 1.00 0.00 C ATOM 433 C GLN A 30 2.750 2.831 3.364 1.00 0.00 C ATOM 434 O GLN A 30 3.512 3.794 3.468 1.00 0.00 O ATOM 435 CB GLN A 30 2.008 1.476 5.332 1.00 0.00 C ATOM 436 CG GLN A 30 3.374 1.654 5.975 1.00 0.00 C ATOM 437 CD GLN A 30 3.316 2.466 7.254 1.00 0.00 C ATOM 438 OE1 GLN A 30 3.174 3.689 7.221 1.00 0.00 O ATOM 439 NE2 GLN A 30 3.424 1.788 8.391 1.00 0.00 N ATOM 0 H GLN A 30 -0.011 1.385 3.923 1.00 0.00 H new ATOM 0 HA GLN A 30 1.493 3.528 4.946 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.253 1.406 6.115 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.992 0.531 4.788 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.800 0.674 6.190 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.043 2.144 5.268 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.540 0.775 8.372 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.391 2.280 9.284 1.00 0.00 H new ATOM 448 N HIS A 31 2.846 1.935 2.387 1.00 0.00 N ATOM 449 CA HIS A 31 3.873 2.034 1.356 1.00 0.00 C ATOM 450 C HIS A 31 3.814 3.390 0.659 1.00 0.00 C ATOM 451 O HIS A 31 4.844 4.018 0.416 1.00 0.00 O ATOM 452 CB HIS A 31 3.706 0.912 0.331 1.00 0.00 C ATOM 453 CG HIS A 31 4.328 1.218 -0.997 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.553 0.719 -1.387 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.886 1.975 -2.028 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.838 1.157 -2.601 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.842 1.921 -3.012 1.00 0.00 N ATOM 0 H HIS A 31 2.225 1.132 2.288 1.00 0.00 H new ATOM 0 HA HIS A 31 4.846 1.935 1.836 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.148 -0.001 0.729 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.643 0.716 0.189 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.955 2.520 -2.069 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.733 0.929 -3.161 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.791 2.394 -3.914 1.00 0.00 H new ATOM 465 N GLU A 32 2.603 3.834 0.339 1.00 0.00 N ATOM 466 CA GLU A 32 2.411 5.114 -0.332 1.00 0.00 C ATOM 467 C GLU A 32 3.235 6.209 0.340 1.00 0.00 C ATOM 468 O GLU A 32 3.550 7.228 -0.274 1.00 0.00 O ATOM 469 CB GLU A 32 0.931 5.500 -0.329 1.00 0.00 C ATOM 470 CG GLU A 32 0.075 4.640 -1.243 1.00 0.00 C ATOM 471 CD GLU A 32 -1.403 4.954 -1.125 1.00 0.00 C ATOM 472 OE1 GLU A 32 -1.740 6.100 -0.763 1.00 0.00 O ATOM 473 OE2 GLU A 32 -2.224 4.052 -1.397 1.00 0.00 O ATOM 0 H GLU A 32 1.740 3.326 0.534 1.00 0.00 H new ATOM 0 HA GLU A 32 2.749 5.009 -1.363 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.547 5.427 0.689 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.836 6.543 -0.631 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.392 4.787 -2.275 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.239 3.589 -1.005 1.00 0.00 H new ATOM 480 N ARG A 33 3.580 5.989 1.604 1.00 0.00 N ATOM 481 CA ARG A 33 4.366 6.957 2.361 1.00 0.00 C ATOM 482 C ARG A 33 5.744 7.148 1.734 1.00 0.00 C ATOM 483 O ARG A 33 6.265 8.262 1.684 1.00 0.00 O ATOM 484 CB ARG A 33 4.513 6.502 3.814 1.00 0.00 C ATOM 485 CG ARG A 33 3.214 6.550 4.601 1.00 0.00 C ATOM 486 CD ARG A 33 3.473 6.591 6.100 1.00 0.00 C ATOM 487 NE ARG A 33 2.264 6.910 6.855 1.00 0.00 N ATOM 488 CZ ARG A 33 1.686 8.106 6.845 1.00 0.00 C ATOM 489 NH1 ARG A 33 2.203 9.090 6.122 1.00 0.00 N ATOM 490 NH2 ARG A 33 0.588 8.319 7.558 1.00 0.00 N ATOM 0 H ARG A 33 3.328 5.150 2.126 1.00 0.00 H new ATOM 0 HA ARG A 33 3.840 7.912 2.338 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.900 5.483 3.829 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.252 7.131 4.310 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.640 7.428 4.305 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.608 5.677 4.359 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.861 5.627 6.427 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.241 7.334 6.315 1.00 0.00 H new ATOM 0 HE ARG A 33 1.841 6.174 7.421 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.047 8.930 5.572 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.757 10.007 6.116 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.187 7.564 8.115 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.145 9.238 7.550 1.00 0.00 H new ATOM 504 N ILE A 34 6.328 6.053 1.257 1.00 0.00 N ATOM 505 CA ILE A 34 7.644 6.101 0.633 1.00 0.00 C ATOM 506 C ILE A 34 7.748 7.265 -0.345 1.00 0.00 C ATOM 507 O ILE A 34 8.831 7.803 -0.575 1.00 0.00 O ATOM 508 CB ILE A 34 7.962 4.790 -0.111 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.201 4.733 -1.437 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.614 3.590 0.758 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.579 3.550 -2.300 1.00 0.00 C ATOM 0 H ILE A 34 5.910 5.123 1.291 1.00 0.00 H new ATOM 0 HA ILE A 34 8.368 6.239 1.436 1.00 0.00 H new ATOM 0 HB ILE A 34 9.030 4.761 -0.325 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.131 4.695 -1.231 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.387 5.652 -1.993 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.844 2.671 0.219 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.197 3.626 1.678 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.551 3.612 1.000 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.001 3.574 -3.224 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.642 3.597 -2.536 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.367 2.625 -1.763 1.00 0.00 H new ATOM 523 N HIS A 35 6.612 7.652 -0.919 1.00 0.00 N ATOM 524 CA HIS A 35 6.574 8.756 -1.872 1.00 0.00 C ATOM 525 C HIS A 35 6.368 10.086 -1.154 1.00 0.00 C ATOM 526 O HIS A 35 7.034 11.077 -1.455 1.00 0.00 O ATOM 527 CB HIS A 35 5.459 8.536 -2.894 1.00 0.00 C ATOM 528 CG HIS A 35 5.521 7.202 -3.571 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.598 6.791 -4.328 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.632 6.182 -3.601 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.368 5.578 -4.795 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.182 5.185 -4.368 1.00 0.00 N ATOM 0 H HIS A 35 5.707 7.218 -0.741 1.00 0.00 H new ATOM 0 HA HIS A 35 7.531 8.789 -2.392 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.495 8.636 -2.395 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.510 9.320 -3.649 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.669 6.157 -3.112 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.036 5.004 -5.420 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.745 4.287 -4.574 1.00 0.00 H new