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 25 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 22:sc= 1.22 USER MOD Set 2.2: A 18 CYS SG : rot -61:sc= -1.94 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.41 X(o=-5.9,f=-6.1) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -1.82 K(o=-5.9,f=-6.4) USER MOD Single : A 14 LYS NZ :NH3+ -150:sc= -0.0345 (180deg=-1.03) USER MOD Single : A 16 ASN : amide:sc= -0.83 K(o=-0.83,f=-0.26) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= -0.0379 (180deg=-0.191) USER MOD Single : A 21 THR OG1 : rot 34:sc= 0.109 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= -0.203 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.46 K(o=-1.5,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.798 -3.716 -4.815 1.00 0.00 N ATOM 154 CA PHE A 13 -4.531 -2.297 -4.613 1.00 0.00 C ATOM 155 C PHE A 13 -3.245 -1.880 -5.321 1.00 0.00 C ATOM 156 O PHE A 13 -2.148 -2.277 -4.926 1.00 0.00 O ATOM 157 CB PHE A 13 -4.429 -1.982 -3.120 1.00 0.00 C ATOM 158 CG PHE A 13 -5.733 -2.121 -2.387 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.659 -1.090 -2.392 1.00 0.00 C ATOM 160 CD2 PHE A 13 -6.033 -3.283 -1.694 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.860 -1.215 -1.720 1.00 0.00 C ATOM 162 CE2 PHE A 13 -7.233 -3.414 -1.021 1.00 0.00 C ATOM 163 CZ PHE A 13 -8.147 -2.378 -1.032 1.00 0.00 C ATOM 0 HA PHE A 13 -5.360 -1.733 -5.040 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.694 -2.646 -2.666 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.058 -0.964 -2.996 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.439 -0.178 -2.927 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.321 -4.095 -1.680 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.573 -0.404 -1.733 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.456 -4.326 -0.487 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.084 -2.477 -0.504 1.00 0.00 H new ATOM 173 N LYS A 14 -3.388 -1.078 -6.370 1.00 0.00 N ATOM 174 CA LYS A 14 -2.239 -0.605 -7.135 1.00 0.00 C ATOM 175 C LYS A 14 -1.908 0.841 -6.781 1.00 0.00 C ATOM 176 O LYS A 14 -2.803 1.653 -6.543 1.00 0.00 O ATOM 177 CB LYS A 14 -2.516 -0.723 -8.635 1.00 0.00 C ATOM 178 CG LYS A 14 -1.258 -0.723 -9.487 1.00 0.00 C ATOM 179 CD LYS A 14 -1.586 -0.863 -10.965 1.00 0.00 C ATOM 180 CE LYS A 14 -1.804 0.492 -11.618 1.00 0.00 C ATOM 181 NZ LYS A 14 -3.207 0.966 -11.458 1.00 0.00 N ATOM 0 H LYS A 14 -4.289 -0.741 -6.711 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.382 -1.229 -6.880 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.072 -1.642 -8.822 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.154 0.104 -8.944 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.706 0.202 -9.322 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.608 -1.542 -9.178 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.774 -1.385 -11.471 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.481 -1.474 -11.084 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.122 1.220 -11.179 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.561 0.427 -12.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.467 1.562 -12.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.847 0.147 -11.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.288 1.520 -10.582 1.00 0.00 H new ATOM 195 N CYS A 15 -0.618 1.158 -6.750 1.00 0.00 N ATOM 196 CA CYS A 15 -0.168 2.506 -6.426 1.00 0.00 C ATOM 197 C CYS A 15 -0.288 3.425 -7.639 1.00 0.00 C ATOM 198 O CYS A 15 -0.102 2.995 -8.776 1.00 0.00 O ATOM 199 CB CYS A 15 1.280 2.479 -5.933 1.00 0.00 C ATOM 200 SG CYS A 15 1.753 3.929 -4.937 1.00 0.00 S ATOM 0 H CYS A 15 0.135 0.498 -6.946 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.807 2.895 -5.633 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.434 1.578 -5.339 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.945 2.411 -6.794 1.00 0.00 H new ATOM 0 HG CYS A 15 0.686 4.480 -4.439 1.00 0.00 H new ATOM 205 N ASN A 16 -0.599 4.692 -7.386 1.00 0.00 N ATOM 206 CA ASN A 16 -0.743 5.672 -8.456 1.00 0.00 C ATOM 207 C ASN A 16 0.551 6.456 -8.654 1.00 0.00 C ATOM 208 O ASN A 16 0.540 7.573 -9.172 1.00 0.00 O ATOM 209 CB ASN A 16 -1.893 6.632 -8.145 1.00 0.00 C ATOM 210 CG ASN A 16 -1.535 7.630 -7.061 1.00 0.00 C ATOM 211 OD1 ASN A 16 -0.802 8.590 -7.302 1.00 0.00 O ATOM 212 ND2 ASN A 16 -2.052 7.408 -5.858 1.00 0.00 N ATOM 0 H ASN A 16 -0.756 5.064 -6.449 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.966 5.136 -9.378 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.170 7.169 -9.052 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.767 6.059 -7.834 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.846 8.046 -5.089 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.655 6.600 -5.703 1.00 0.00 H new ATOM 219 N LYS A 17 1.665 5.864 -8.237 1.00 0.00 N ATOM 220 CA LYS A 17 2.968 6.505 -8.369 1.00 0.00 C ATOM 221 C LYS A 17 4.003 5.525 -8.913 1.00 0.00 C ATOM 222 O LYS A 17 4.626 5.774 -9.945 1.00 0.00 O ATOM 223 CB LYS A 17 3.429 7.053 -7.017 1.00 0.00 C ATOM 224 CG LYS A 17 2.762 8.362 -6.631 1.00 0.00 C ATOM 225 CD LYS A 17 3.035 8.721 -5.180 1.00 0.00 C ATOM 226 CE LYS A 17 2.054 9.765 -4.670 1.00 0.00 C ATOM 227 NZ LYS A 17 2.521 10.393 -3.404 1.00 0.00 N ATOM 0 H LYS A 17 1.692 4.941 -7.804 1.00 0.00 H new ATOM 0 HA LYS A 17 2.870 7.331 -9.074 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.226 6.310 -6.245 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.509 7.199 -7.043 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.124 9.161 -7.279 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.687 8.284 -6.791 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.967 7.825 -4.563 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.053 9.099 -5.083 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.917 10.536 -5.429 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.081 9.301 -4.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.825 11.099 -3.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.628 9.662 -2.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.437 10.858 -3.565 1.00 0.00 H new ATOM 241 N CYS A 18 4.181 4.410 -8.212 1.00 0.00 N ATOM 242 CA CYS A 18 5.140 3.393 -8.624 1.00 0.00 C ATOM 243 C CYS A 18 4.488 2.378 -9.559 1.00 0.00 C ATOM 244 O CYS A 18 5.159 1.765 -10.389 1.00 0.00 O ATOM 245 CB CYS A 18 5.715 2.678 -7.400 1.00 0.00 C ATOM 246 SG CYS A 18 4.453 2.013 -6.266 1.00 0.00 S ATOM 0 H CYS A 18 3.673 4.188 -7.356 1.00 0.00 H new ATOM 0 HA CYS A 18 5.949 3.889 -9.160 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.353 1.861 -7.736 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.351 3.373 -6.852 1.00 0.00 H new ATOM 0 HG CYS A 18 3.723 2.987 -5.810 1.00 0.00 H new ATOM 251 N GLU A 19 3.177 2.208 -9.418 1.00 0.00 N ATOM 252 CA GLU A 19 2.436 1.268 -10.250 1.00 0.00 C ATOM 253 C GLU A 19 2.700 -0.170 -9.813 1.00 0.00 C ATOM 254 O GLU A 19 2.823 -1.071 -10.643 1.00 0.00 O ATOM 255 CB GLU A 19 2.817 1.444 -11.721 1.00 0.00 C ATOM 256 CG GLU A 19 2.925 2.896 -12.152 1.00 0.00 C ATOM 257 CD GLU A 19 1.577 3.514 -12.467 1.00 0.00 C ATOM 258 OE1 GLU A 19 0.801 3.761 -11.519 1.00 0.00 O ATOM 259 OE2 GLU A 19 1.297 3.750 -13.661 1.00 0.00 O ATOM 0 H GLU A 19 2.607 2.709 -8.736 1.00 0.00 H new ATOM 0 HA GLU A 19 1.373 1.477 -10.131 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.771 0.948 -11.902 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.074 0.944 -12.342 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.408 3.471 -11.361 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.565 2.963 -13.031 1.00 0.00 H new ATOM 266 N LYS A 20 2.786 -0.378 -8.503 1.00 0.00 N ATOM 267 CA LYS A 20 3.034 -1.706 -7.954 1.00 0.00 C ATOM 268 C LYS A 20 1.756 -2.303 -7.374 1.00 0.00 C ATOM 269 O LYS A 20 0.961 -1.604 -6.744 1.00 0.00 O ATOM 270 CB LYS A 20 4.114 -1.638 -6.872 1.00 0.00 C ATOM 271 CG LYS A 20 5.521 -1.852 -7.403 1.00 0.00 C ATOM 272 CD LYS A 20 6.169 -0.539 -7.808 1.00 0.00 C ATOM 273 CE LYS A 20 7.449 -0.769 -8.597 1.00 0.00 C ATOM 274 NZ LYS A 20 8.422 0.343 -8.414 1.00 0.00 N ATOM 0 H LYS A 20 2.688 0.356 -7.802 1.00 0.00 H new ATOM 0 HA LYS A 20 3.379 -2.349 -8.764 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.064 -0.666 -6.381 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.903 -2.390 -6.112 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.129 -2.339 -6.640 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.489 -2.523 -8.261 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.470 0.043 -8.408 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.390 0.049 -6.917 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.906 -1.707 -8.282 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.210 -0.871 -9.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.338 0.074 -8.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.067 1.197 -8.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.542 0.536 -7.399 1.00 0.00 H new ATOM 288 N THR A 21 1.563 -3.600 -7.590 1.00 0.00 N ATOM 289 CA THR A 21 0.381 -4.291 -7.088 1.00 0.00 C ATOM 290 C THR A 21 0.668 -4.975 -5.757 1.00 0.00 C ATOM 291 O THR A 21 1.621 -5.746 -5.635 1.00 0.00 O ATOM 292 CB THR A 21 -0.124 -5.342 -8.094 1.00 0.00 C ATOM 293 OG1 THR A 21 0.962 -6.174 -8.521 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.761 -4.673 -9.302 1.00 0.00 C ATOM 0 H THR A 21 2.210 -4.194 -8.109 1.00 0.00 H new ATOM 0 HA THR A 21 -0.391 -3.535 -6.945 1.00 0.00 H new ATOM 0 HB THR A 21 -0.877 -5.954 -7.598 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.589 -6.300 -7.779 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.110 -5.436 -9.998 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.605 -4.064 -8.978 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.025 -4.039 -9.797 1.00 0.00 H new ATOM 302 N PHE A 22 -0.162 -4.690 -4.759 1.00 0.00 N ATOM 303 CA PHE A 22 0.002 -5.278 -3.435 1.00 0.00 C ATOM 304 C PHE A 22 -1.154 -6.220 -3.111 1.00 0.00 C ATOM 305 O PHE A 22 -2.066 -6.401 -3.917 1.00 0.00 O ATOM 306 CB PHE A 22 0.094 -4.180 -2.374 1.00 0.00 C ATOM 307 CG PHE A 22 1.178 -3.175 -2.643 1.00 0.00 C ATOM 308 CD1 PHE A 22 0.938 -2.079 -3.456 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.435 -3.326 -2.081 1.00 0.00 C ATOM 310 CE1 PHE A 22 1.934 -1.154 -3.706 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.435 -2.403 -2.327 1.00 0.00 C ATOM 312 CZ PHE A 22 3.183 -1.315 -3.139 1.00 0.00 C ATOM 0 H PHE A 22 -0.956 -4.055 -4.842 1.00 0.00 H new ATOM 0 HA PHE A 22 0.928 -5.854 -3.433 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.863 -3.662 -2.314 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.269 -4.640 -1.401 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.038 -1.946 -3.899 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.636 -4.174 -1.443 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.736 -0.306 -4.344 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.412 -2.533 -1.885 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.961 -0.591 -3.330 1.00 0.00 H new ATOM 322 N SER A 23 -1.107 -6.817 -1.924 1.00 0.00 N ATOM 323 CA SER A 23 -2.148 -7.743 -1.493 1.00 0.00 C ATOM 324 C SER A 23 -3.102 -7.070 -0.512 1.00 0.00 C ATOM 325 O SER A 23 -4.311 -7.017 -0.742 1.00 0.00 O ATOM 326 CB SER A 23 -1.522 -8.981 -0.847 1.00 0.00 C ATOM 327 OG SER A 23 -2.499 -9.748 -0.165 1.00 0.00 O ATOM 0 H SER A 23 -0.360 -6.676 -1.244 1.00 0.00 H new ATOM 0 HA SER A 23 -2.716 -8.048 -2.372 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.044 -9.592 -1.612 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.742 -8.676 -0.149 1.00 0.00 H new ATOM 0 HG SER A 23 -2.075 -10.534 0.238 1.00 0.00 H new ATOM 333 N CYS A 24 -2.551 -6.558 0.583 1.00 0.00 N ATOM 334 CA CYS A 24 -3.353 -5.888 1.601 1.00 0.00 C ATOM 335 C CYS A 24 -3.190 -4.374 1.512 1.00 0.00 C ATOM 336 O CYS A 24 -2.202 -3.876 0.973 1.00 0.00 O ATOM 337 CB CYS A 24 -2.954 -6.375 2.995 1.00 0.00 C ATOM 338 SG CYS A 24 -4.134 -5.940 4.294 1.00 0.00 S ATOM 0 H CYS A 24 -1.553 -6.594 0.789 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.400 -6.133 1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.840 -7.459 2.971 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.980 -5.957 3.249 1.00 0.00 H new ATOM 0 HG CYS A 24 -3.711 -6.397 5.435 1.00 0.00 H new ATOM 344 N SER A 25 -4.168 -3.647 2.044 1.00 0.00 N ATOM 345 CA SER A 25 -4.136 -2.189 2.020 1.00 0.00 C ATOM 346 C SER A 25 -3.053 -1.654 2.952 1.00 0.00 C ATOM 347 O SER A 25 -2.227 -0.832 2.556 1.00 0.00 O ATOM 348 CB SER A 25 -5.498 -1.622 2.423 1.00 0.00 C ATOM 349 OG SER A 25 -5.511 -0.208 2.327 1.00 0.00 O ATOM 0 H SER A 25 -4.992 -4.044 2.497 1.00 0.00 H new ATOM 0 HA SER A 25 -3.905 -1.871 1.003 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.274 -2.040 1.781 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.733 -1.922 3.444 1.00 0.00 H new ATOM 0 HG SER A 25 -6.393 0.130 2.589 1.00 0.00 H new ATOM 355 N LYS A 26 -3.064 -2.127 4.193 1.00 0.00 N ATOM 356 CA LYS A 26 -2.083 -1.699 5.184 1.00 0.00 C ATOM 357 C LYS A 26 -0.700 -1.562 4.556 1.00 0.00 C ATOM 358 O LYS A 26 -0.045 -0.528 4.694 1.00 0.00 O ATOM 359 CB LYS A 26 -2.032 -2.695 6.345 1.00 0.00 C ATOM 360 CG LYS A 26 -0.943 -2.392 7.359 1.00 0.00 C ATOM 361 CD LYS A 26 0.357 -3.096 7.009 1.00 0.00 C ATOM 362 CE LYS A 26 1.529 -2.524 7.791 1.00 0.00 C ATOM 363 NZ LYS A 26 1.407 -2.796 9.250 1.00 0.00 N ATOM 0 H LYS A 26 -3.742 -2.807 4.537 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.388 -0.724 5.564 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.997 -2.699 6.851 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.877 -3.697 5.946 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.775 -1.316 7.403 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.271 -2.704 8.351 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.263 -4.161 7.220 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.549 -2.998 5.940 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.459 -2.953 7.418 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.586 -1.448 7.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.225 -2.390 9.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.532 -2.365 9.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.379 -3.823 9.410 1.00 0.00 H new ATOM 377 N TYR A 27 -0.262 -2.609 3.866 1.00 0.00 N ATOM 378 CA TYR A 27 1.044 -2.605 3.217 1.00 0.00 C ATOM 379 C TYR A 27 1.173 -1.424 2.260 1.00 0.00 C ATOM 380 O TYR A 27 2.217 -0.772 2.196 1.00 0.00 O ATOM 381 CB TYR A 27 1.265 -3.916 2.461 1.00 0.00 C ATOM 382 CG TYR A 27 1.237 -5.139 3.349 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.043 -5.220 4.478 1.00 0.00 C ATOM 384 CD2 TYR A 27 0.406 -6.214 3.059 1.00 0.00 C ATOM 385 CE1 TYR A 27 2.022 -6.336 5.292 1.00 0.00 C ATOM 386 CE2 TYR A 27 0.378 -7.333 3.868 1.00 0.00 C ATOM 387 CZ TYR A 27 1.187 -7.390 4.983 1.00 0.00 C ATOM 388 OH TYR A 27 1.163 -8.504 5.791 1.00 0.00 O ATOM 0 H TYR A 27 -0.792 -3.472 3.742 1.00 0.00 H new ATOM 0 HA TYR A 27 1.806 -2.507 3.990 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.498 -4.017 1.694 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.225 -3.872 1.947 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.697 -4.396 4.723 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.229 -6.174 2.186 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.656 -6.383 6.165 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.275 -8.160 3.628 1.00 0.00 H new ATOM 0 HH TYR A 27 0.521 -9.153 5.434 1.00 0.00 H new ATOM 398 N LEU A 28 0.106 -1.154 1.517 1.00 0.00 N ATOM 399 CA LEU A 28 0.097 -0.051 0.562 1.00 0.00 C ATOM 400 C LEU A 28 0.077 1.293 1.283 1.00 0.00 C ATOM 401 O LEU A 28 1.023 2.076 1.187 1.00 0.00 O ATOM 402 CB LEU A 28 -1.113 -0.163 -0.366 1.00 0.00 C ATOM 403 CG LEU A 28 -1.304 0.981 -1.362 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.211 0.956 -2.420 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.678 0.900 -2.011 1.00 0.00 C ATOM 0 H LEU A 28 -0.765 -1.684 1.557 1.00 0.00 H new ATOM 0 HA LEU A 28 1.009 -0.110 -0.032 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.031 -1.095 -0.925 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.011 -0.237 0.248 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.235 1.924 -0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.363 1.777 -3.120 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.762 1.064 -1.941 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.247 0.009 -2.958 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.796 1.722 -2.717 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.776 -0.048 -2.539 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.448 0.968 -1.243 1.00 0.00 H new ATOM 417 N THR A 29 -1.007 1.555 2.006 1.00 0.00 N ATOM 418 CA THR A 29 -1.150 2.803 2.744 1.00 0.00 C ATOM 419 C THR A 29 0.196 3.290 3.268 1.00 0.00 C ATOM 420 O THR A 29 0.659 4.371 2.906 1.00 0.00 O ATOM 421 CB THR A 29 -2.123 2.648 3.928 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.400 2.203 3.457 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.283 3.964 4.674 1.00 0.00 C ATOM 0 H THR A 29 -1.799 0.919 2.096 1.00 0.00 H new ATOM 0 HA THR A 29 -1.552 3.537 2.046 1.00 0.00 H new ATOM 0 HB THR A 29 -1.710 1.908 4.614 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.013 2.105 4.216 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.975 3.829 5.506 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.314 4.286 5.056 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.675 4.722 3.995 1.00 0.00 H new ATOM 431 N GLN A 30 0.819 2.485 4.123 1.00 0.00 N ATOM 432 CA GLN A 30 2.113 2.835 4.696 1.00 0.00 C ATOM 433 C GLN A 30 3.160 3.023 3.603 1.00 0.00 C ATOM 434 O GLN A 30 3.963 3.955 3.652 1.00 0.00 O ATOM 435 CB GLN A 30 2.570 1.752 5.676 1.00 0.00 C ATOM 436 CG GLN A 30 3.795 2.143 6.487 1.00 0.00 C ATOM 437 CD GLN A 30 5.081 2.031 5.691 1.00 0.00 C ATOM 438 OE1 GLN A 30 5.262 1.098 4.909 1.00 0.00 O ATOM 439 NE2 GLN A 30 5.984 2.985 5.888 1.00 0.00 N ATOM 0 H GLN A 30 0.449 1.587 4.434 1.00 0.00 H new ATOM 0 HA GLN A 30 2.002 3.777 5.232 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.751 1.522 6.358 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.788 0.840 5.121 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.680 3.167 6.842 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.861 1.506 7.369 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.793 3.740 6.546 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.869 2.962 5.381 1.00 0.00 H new ATOM 448 N HIS A 31 3.147 2.130 2.618 1.00 0.00 N ATOM 449 CA HIS A 31 4.096 2.198 1.512 1.00 0.00 C ATOM 450 C HIS A 31 4.044 3.565 0.835 1.00 0.00 C ATOM 451 O HIS A 31 5.062 4.246 0.715 1.00 0.00 O ATOM 452 CB HIS A 31 3.801 1.099 0.491 1.00 0.00 C ATOM 453 CG HIS A 31 4.208 1.454 -0.906 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.367 0.991 -1.493 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.603 2.232 -1.834 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.457 1.469 -2.721 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.399 2.225 -2.953 1.00 0.00 N ATOM 0 H HIS A 31 2.490 1.351 2.563 1.00 0.00 H new ATOM 0 HA HIS A 31 5.098 2.049 1.915 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.318 0.188 0.791 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.734 0.879 0.505 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.668 2.760 -1.716 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.259 1.275 -3.417 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.205 2.723 -3.822 1.00 0.00 H new ATOM 465 N GLU A 32 2.853 3.957 0.395 1.00 0.00 N ATOM 466 CA GLU A 32 2.671 5.241 -0.271 1.00 0.00 C ATOM 467 C GLU A 32 3.608 6.295 0.312 1.00 0.00 C ATOM 468 O GLU A 32 4.108 7.162 -0.405 1.00 0.00 O ATOM 469 CB GLU A 32 1.219 5.707 -0.142 1.00 0.00 C ATOM 470 CG GLU A 32 0.232 4.840 -0.904 1.00 0.00 C ATOM 471 CD GLU A 32 0.052 5.287 -2.342 1.00 0.00 C ATOM 472 OE1 GLU A 32 0.358 6.460 -2.640 1.00 0.00 O ATOM 473 OE2 GLU A 32 -0.395 4.464 -3.168 1.00 0.00 O ATOM 0 H GLU A 32 2.001 3.405 0.488 1.00 0.00 H new ATOM 0 HA GLU A 32 2.911 5.110 -1.326 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.942 5.718 0.912 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.142 6.733 -0.502 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.576 3.806 -0.889 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.733 4.863 -0.397 1.00 0.00 H new ATOM 480 N ARG A 33 3.841 6.213 1.618 1.00 0.00 N ATOM 481 CA ARG A 33 4.716 7.159 2.299 1.00 0.00 C ATOM 482 C ARG A 33 6.044 7.300 1.561 1.00 0.00 C ATOM 483 O ARG A 33 6.491 8.411 1.273 1.00 0.00 O ATOM 484 CB ARG A 33 4.967 6.710 3.740 1.00 0.00 C ATOM 485 CG ARG A 33 3.711 6.680 4.595 1.00 0.00 C ATOM 486 CD ARG A 33 4.041 6.449 6.062 1.00 0.00 C ATOM 487 NE ARG A 33 2.887 5.963 6.813 1.00 0.00 N ATOM 488 CZ ARG A 33 2.746 6.117 8.125 1.00 0.00 C ATOM 489 NH1 ARG A 33 3.683 6.741 8.827 1.00 0.00 N ATOM 490 NH2 ARG A 33 1.667 5.648 8.737 1.00 0.00 N ATOM 0 H ARG A 33 3.436 5.501 2.225 1.00 0.00 H new ATOM 0 HA ARG A 33 4.220 8.130 2.309 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.413 5.716 3.729 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.693 7.380 4.199 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.173 7.621 4.486 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.048 5.891 4.241 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.855 5.728 6.141 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.396 7.380 6.505 1.00 0.00 H new ATOM 0 HE ARG A 33 2.149 5.479 6.302 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.514 7.104 8.359 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.573 6.858 9.834 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.944 5.168 8.200 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.560 5.767 9.744 1.00 0.00 H new ATOM 504 N ILE A 34 6.670 6.167 1.258 1.00 0.00 N ATOM 505 CA ILE A 34 7.946 6.165 0.553 1.00 0.00 C ATOM 506 C ILE A 34 8.013 7.298 -0.466 1.00 0.00 C ATOM 507 O ILE A 34 9.085 7.839 -0.738 1.00 0.00 O ATOM 508 CB ILE A 34 8.188 4.826 -0.168 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.290 4.717 -1.402 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.939 3.662 0.779 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.671 3.584 -2.329 1.00 0.00 C ATOM 0 H ILE A 34 6.314 5.240 1.490 1.00 0.00 H new ATOM 0 HA ILE A 34 8.722 6.309 1.304 1.00 0.00 H new ATOM 0 HB ILE A 34 9.228 4.788 -0.494 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.258 4.580 -1.079 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.329 5.656 -1.954 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.114 2.723 0.255 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.616 3.734 1.630 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.908 3.694 1.132 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.992 3.567 -3.181 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.692 3.730 -2.681 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.604 2.637 -1.793 1.00 0.00 H new ATOM 523 N HIS A 35 6.861 7.653 -1.025 1.00 0.00 N ATOM 524 CA HIS A 35 6.788 8.724 -2.012 1.00 0.00 C ATOM 525 C HIS A 35 6.633 10.081 -1.332 1.00 0.00 C ATOM 526 O HIS A 35 7.469 10.969 -1.496 1.00 0.00 O ATOM 527 CB HIS A 35 5.621 8.484 -2.971 1.00 0.00 C ATOM 528 CG HIS A 35 5.640 7.130 -3.611 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.704 6.665 -4.356 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.719 6.139 -3.614 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.435 5.447 -4.790 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.236 5.104 -4.354 1.00 0.00 N ATOM 0 H HIS A 35 5.965 7.215 -0.811 1.00 0.00 H new ATOM 0 HA HIS A 35 7.719 8.726 -2.578 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.684 8.607 -2.428 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.640 9.246 -3.751 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.564 7.181 -4.542 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.756 6.158 -3.125 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.085 4.835 -5.398 1.00 0.00 H new