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 24 CYS SG : rot 180:sc= 0.119 USER MOD Set 1.2: A 25 SER OG : rot 180:sc= -0.0501 USER MOD Set 2.1: A 15 CYS SG : rot 25:sc= 1.52 USER MOD Set 2.2: A 18 CYS SG : rot -48:sc= 0.146 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -3.18! K(o=-6.4!,f=-9.7) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -4.87! C(o=-6.4!,f=-11!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.047 X(o=-0.047,f=0) 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 39:sc= 0.0535 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 160:sc= -0.0509 (180deg=-0.332) 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= -1.69! K(o=-1.7!,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -5.055 -3.587 -5.213 1.00 0.00 N ATOM 154 CA PHE A 13 -4.732 -2.184 -4.978 1.00 0.00 C ATOM 155 C PHE A 13 -3.432 -1.801 -5.679 1.00 0.00 C ATOM 156 O PHE A 13 -2.374 -2.367 -5.404 1.00 0.00 O ATOM 157 CB PHE A 13 -4.616 -1.910 -3.478 1.00 0.00 C ATOM 158 CG PHE A 13 -5.887 -2.166 -2.721 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.931 -1.256 -2.765 1.00 0.00 C ATOM 160 CD2 PHE A 13 -6.039 -3.317 -1.964 1.00 0.00 C ATOM 161 CE1 PHE A 13 -8.103 -1.488 -2.070 1.00 0.00 C ATOM 162 CE2 PHE A 13 -7.209 -3.556 -1.268 1.00 0.00 C ATOM 163 CZ PHE A 13 -8.241 -2.640 -1.320 1.00 0.00 C ATOM 0 HA PHE A 13 -5.539 -1.577 -5.389 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.824 -2.533 -3.063 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.316 -0.873 -3.329 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.828 -0.354 -3.350 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.234 -4.035 -1.917 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.909 -0.770 -2.113 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.316 -4.458 -0.684 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.155 -2.824 -0.775 1.00 0.00 H new ATOM 173 N LYS A 14 -3.519 -0.835 -6.588 1.00 0.00 N ATOM 174 CA LYS A 14 -2.352 -0.374 -7.329 1.00 0.00 C ATOM 175 C LYS A 14 -1.914 1.007 -6.851 1.00 0.00 C ATOM 176 O LYS A 14 -2.723 1.784 -6.342 1.00 0.00 O ATOM 177 CB LYS A 14 -2.657 -0.333 -8.828 1.00 0.00 C ATOM 178 CG LYS A 14 -1.551 0.295 -9.658 1.00 0.00 C ATOM 179 CD LYS A 14 -1.789 0.099 -11.145 1.00 0.00 C ATOM 180 CE LYS A 14 -1.351 -1.284 -11.603 1.00 0.00 C ATOM 181 NZ LYS A 14 -2.020 -1.686 -12.871 1.00 0.00 N ATOM 0 H LYS A 14 -4.387 -0.356 -6.829 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.538 -1.077 -7.149 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.833 -1.349 -9.182 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.580 0.224 -8.987 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.489 1.360 -9.436 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.593 -0.145 -9.381 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.847 0.238 -11.367 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.243 0.858 -11.705 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.270 -1.295 -11.743 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.579 -2.013 -10.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.695 -2.634 -13.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.050 -1.701 -12.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.783 -1.005 -13.620 1.00 0.00 H new ATOM 195 N CYS A 15 -0.631 1.307 -7.019 1.00 0.00 N ATOM 196 CA CYS A 15 -0.085 2.594 -6.606 1.00 0.00 C ATOM 197 C CYS A 15 -0.086 3.584 -7.768 1.00 0.00 C ATOM 198 O CYS A 15 0.122 3.204 -8.920 1.00 0.00 O ATOM 199 CB CYS A 15 1.337 2.421 -6.071 1.00 0.00 C ATOM 200 SG CYS A 15 2.011 3.905 -5.257 1.00 0.00 S ATOM 0 H CYS A 15 0.051 0.675 -7.439 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.719 2.991 -5.813 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.349 1.594 -5.362 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.993 2.143 -6.896 1.00 0.00 H new ATOM 0 HG CYS A 15 1.033 4.642 -4.820 1.00 0.00 H new ATOM 205 N ASN A 16 -0.321 4.854 -7.456 1.00 0.00 N ATOM 206 CA ASN A 16 -0.349 5.898 -8.474 1.00 0.00 C ATOM 207 C ASN A 16 1.000 6.603 -8.568 1.00 0.00 C ATOM 208 O ASN A 16 1.083 7.756 -8.990 1.00 0.00 O ATOM 209 CB ASN A 16 -1.448 6.916 -8.160 1.00 0.00 C ATOM 210 CG ASN A 16 -2.011 7.563 -9.410 1.00 0.00 C ATOM 211 OD1 ASN A 16 -2.888 7.006 -10.070 1.00 0.00 O ATOM 212 ND2 ASN A 16 -1.508 8.747 -9.742 1.00 0.00 N ATOM 0 H ASN A 16 -0.495 5.185 -6.507 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.561 5.428 -9.434 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.253 6.421 -7.616 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.047 7.688 -7.503 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.848 9.231 -10.573 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.782 9.172 -9.166 1.00 0.00 H new ATOM 219 N LYS A 17 2.057 5.901 -8.172 1.00 0.00 N ATOM 220 CA LYS A 17 3.404 6.456 -8.213 1.00 0.00 C ATOM 221 C LYS A 17 4.388 5.455 -8.811 1.00 0.00 C ATOM 222 O LYS A 17 5.028 5.729 -9.827 1.00 0.00 O ATOM 223 CB LYS A 17 3.857 6.853 -6.806 1.00 0.00 C ATOM 224 CG LYS A 17 3.215 8.133 -6.299 1.00 0.00 C ATOM 225 CD LYS A 17 3.877 9.364 -6.897 1.00 0.00 C ATOM 226 CE LYS A 17 3.070 10.622 -6.616 1.00 0.00 C ATOM 227 NZ LYS A 17 3.293 11.127 -5.234 1.00 0.00 N ATOM 0 H LYS A 17 2.006 4.946 -7.819 1.00 0.00 H new ATOM 0 HA LYS A 17 3.385 7.343 -8.847 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.624 6.042 -6.116 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.940 6.974 -6.803 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.154 8.132 -6.548 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.287 8.172 -5.212 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.880 9.475 -6.486 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.986 9.233 -7.974 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.342 11.396 -7.334 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.010 10.413 -6.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.725 11.985 -5.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.009 10.398 -4.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.300 11.351 -5.105 1.00 0.00 H new ATOM 241 N CYS A 18 4.502 4.293 -8.176 1.00 0.00 N ATOM 242 CA CYS A 18 5.407 3.251 -8.646 1.00 0.00 C ATOM 243 C CYS A 18 4.672 2.255 -9.539 1.00 0.00 C ATOM 244 O CYS A 18 5.272 1.627 -10.410 1.00 0.00 O ATOM 245 CB CYS A 18 6.036 2.520 -7.459 1.00 0.00 C ATOM 246 SG CYS A 18 4.828 1.875 -6.257 1.00 0.00 S ATOM 0 H CYS A 18 3.979 4.050 -7.335 1.00 0.00 H new ATOM 0 HA CYS A 18 6.195 3.725 -9.231 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.637 1.692 -7.834 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.715 3.200 -6.946 1.00 0.00 H new ATOM 0 HG CYS A 18 3.967 2.805 -5.965 1.00 0.00 H new ATOM 251 N GLU A 19 3.369 2.117 -9.315 1.00 0.00 N ATOM 252 CA GLU A 19 2.552 1.198 -10.098 1.00 0.00 C ATOM 253 C GLU A 19 2.841 -0.250 -9.713 1.00 0.00 C ATOM 254 O GLU A 19 2.903 -1.133 -10.569 1.00 0.00 O ATOM 255 CB GLU A 19 2.809 1.400 -11.593 1.00 0.00 C ATOM 256 CG GLU A 19 2.854 2.860 -12.011 1.00 0.00 C ATOM 257 CD GLU A 19 3.170 3.036 -13.484 1.00 0.00 C ATOM 258 OE1 GLU A 19 3.828 2.144 -14.059 1.00 0.00 O ATOM 259 OE2 GLU A 19 2.760 4.065 -14.060 1.00 0.00 O ATOM 0 H GLU A 19 2.857 2.630 -8.598 1.00 0.00 H new ATOM 0 HA GLU A 19 1.505 1.411 -9.884 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.754 0.926 -11.858 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.028 0.893 -12.159 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.894 3.327 -11.791 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.605 3.381 -11.417 1.00 0.00 H new ATOM 266 N LYS A 20 3.018 -0.487 -8.418 1.00 0.00 N ATOM 267 CA LYS A 20 3.300 -1.827 -7.916 1.00 0.00 C ATOM 268 C LYS A 20 2.096 -2.394 -7.171 1.00 0.00 C ATOM 269 O LYS A 20 1.598 -1.789 -6.221 1.00 0.00 O ATOM 270 CB LYS A 20 4.519 -1.802 -6.991 1.00 0.00 C ATOM 271 CG LYS A 20 5.836 -2.024 -7.714 1.00 0.00 C ATOM 272 CD LYS A 20 6.990 -2.175 -6.737 1.00 0.00 C ATOM 273 CE LYS A 20 8.324 -1.859 -7.396 1.00 0.00 C ATOM 274 NZ LYS A 20 8.928 -3.062 -8.031 1.00 0.00 N ATOM 0 H LYS A 20 2.971 0.232 -7.696 1.00 0.00 H new ATOM 0 HA LYS A 20 3.513 -2.470 -8.770 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.554 -0.842 -6.476 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.400 -2.570 -6.226 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.765 -2.917 -8.335 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.031 -1.185 -8.382 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.837 -1.511 -5.886 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.008 -3.193 -6.348 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.182 -1.084 -8.149 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.011 -1.458 -6.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.836 -2.805 -8.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.087 -3.793 -7.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.284 -3.430 -8.760 1.00 0.00 H new ATOM 288 N THR A 21 1.631 -3.561 -7.608 1.00 0.00 N ATOM 289 CA THR A 21 0.485 -4.209 -6.983 1.00 0.00 C ATOM 290 C THR A 21 0.889 -4.916 -5.694 1.00 0.00 C ATOM 291 O THR A 21 1.871 -5.658 -5.662 1.00 0.00 O ATOM 292 CB THR A 21 -0.169 -5.231 -7.932 1.00 0.00 C ATOM 293 OG1 THR A 21 0.820 -6.140 -8.429 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.851 -4.529 -9.096 1.00 0.00 C ATOM 0 H THR A 21 2.031 -4.076 -8.392 1.00 0.00 H new ATOM 0 HA THR A 21 -0.236 -3.424 -6.754 1.00 0.00 H new ATOM 0 HB THR A 21 -0.922 -5.785 -7.371 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.448 -6.365 -7.711 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.306 -5.271 -9.753 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.623 -3.860 -8.716 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.114 -3.952 -9.655 1.00 0.00 H new ATOM 302 N PHE A 22 0.126 -4.682 -4.632 1.00 0.00 N ATOM 303 CA PHE A 22 0.405 -5.296 -3.339 1.00 0.00 C ATOM 304 C PHE A 22 -0.648 -6.347 -2.997 1.00 0.00 C ATOM 305 O PHE A 22 -1.609 -6.542 -3.741 1.00 0.00 O ATOM 306 CB PHE A 22 0.451 -4.230 -2.243 1.00 0.00 C ATOM 307 CG PHE A 22 1.579 -3.251 -2.407 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.450 -2.161 -3.254 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.767 -3.419 -1.714 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.486 -1.260 -3.407 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.806 -2.520 -1.863 1.00 0.00 C ATOM 312 CZ PHE A 22 3.665 -1.438 -2.710 1.00 0.00 C ATOM 0 H PHE A 22 -0.691 -4.071 -4.641 1.00 0.00 H new ATOM 0 HA PHE A 22 1.377 -5.786 -3.401 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.494 -3.686 -2.236 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.544 -4.720 -1.274 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.530 -2.015 -3.800 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.882 -4.263 -1.050 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.374 -0.416 -4.072 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.727 -2.663 -1.318 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.475 -0.733 -2.827 1.00 0.00 H new ATOM 322 N SER A 23 -0.459 -7.020 -1.867 1.00 0.00 N ATOM 323 CA SER A 23 -1.389 -8.054 -1.428 1.00 0.00 C ATOM 324 C SER A 23 -2.526 -7.450 -0.609 1.00 0.00 C ATOM 325 O SER A 23 -3.698 -7.575 -0.966 1.00 0.00 O ATOM 326 CB SER A 23 -0.656 -9.112 -0.602 1.00 0.00 C ATOM 327 OG SER A 23 -1.531 -10.161 -0.224 1.00 0.00 O ATOM 0 H SER A 23 0.330 -6.868 -1.238 1.00 0.00 H new ATOM 0 HA SER A 23 -1.814 -8.526 -2.314 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.175 -9.518 -1.180 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.230 -8.651 0.289 1.00 0.00 H new ATOM 0 HG SER A 23 -1.038 -10.825 0.301 1.00 0.00 H new ATOM 333 N CYS A 24 -2.170 -6.795 0.491 1.00 0.00 N ATOM 334 CA CYS A 24 -3.159 -6.172 1.363 1.00 0.00 C ATOM 335 C CYS A 24 -3.083 -4.651 1.271 1.00 0.00 C ATOM 336 O CYS A 24 -2.202 -4.102 0.610 1.00 0.00 O ATOM 337 CB CYS A 24 -2.947 -6.618 2.810 1.00 0.00 C ATOM 338 SG CYS A 24 -4.445 -6.574 3.823 1.00 0.00 S ATOM 0 H CYS A 24 -1.204 -6.682 0.800 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.148 -6.489 1.034 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.550 -7.633 2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.192 -5.980 3.269 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.165 -6.971 5.029 1.00 0.00 H new ATOM 344 N SER A 25 -4.014 -3.976 1.937 1.00 0.00 N ATOM 345 CA SER A 25 -4.057 -2.518 1.926 1.00 0.00 C ATOM 346 C SER A 25 -3.038 -1.938 2.902 1.00 0.00 C ATOM 347 O SER A 25 -2.182 -1.138 2.523 1.00 0.00 O ATOM 348 CB SER A 25 -5.460 -2.025 2.284 1.00 0.00 C ATOM 349 OG SER A 25 -5.906 -2.595 3.502 1.00 0.00 O ATOM 0 H SER A 25 -4.749 -4.415 2.491 1.00 0.00 H new ATOM 0 HA SER A 25 -3.806 -2.179 0.921 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.457 -0.938 2.367 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.154 -2.281 1.483 1.00 0.00 H new ATOM 0 HG SER A 25 -6.804 -2.263 3.709 1.00 0.00 H new ATOM 355 N LYS A 26 -3.135 -2.347 4.162 1.00 0.00 N ATOM 356 CA LYS A 26 -2.222 -1.871 5.195 1.00 0.00 C ATOM 357 C LYS A 26 -0.798 -1.770 4.658 1.00 0.00 C ATOM 358 O LYS A 26 -0.079 -0.816 4.953 1.00 0.00 O ATOM 359 CB LYS A 26 -2.258 -2.805 6.406 1.00 0.00 C ATOM 360 CG LYS A 26 -1.884 -4.240 6.079 1.00 0.00 C ATOM 361 CD LYS A 26 -0.390 -4.475 6.225 1.00 0.00 C ATOM 362 CE LYS A 26 -0.009 -4.758 7.670 1.00 0.00 C ATOM 363 NZ LYS A 26 -0.519 -6.080 8.129 1.00 0.00 N ATOM 0 H LYS A 26 -3.838 -3.008 4.493 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.546 -0.877 5.502 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.577 -2.425 7.167 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.259 -2.789 6.837 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.426 -4.917 6.739 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.192 -4.474 5.060 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.090 -5.314 5.597 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.154 -3.600 5.869 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.076 -4.732 7.771 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.408 -3.972 8.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.021 -6.390 8.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.525 -5.996 8.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.410 -6.778 7.366 1.00 0.00 H new ATOM 377 N TYR A 27 -0.398 -2.760 3.868 1.00 0.00 N ATOM 378 CA TYR A 27 0.941 -2.784 3.291 1.00 0.00 C ATOM 379 C TYR A 27 1.133 -1.628 2.313 1.00 0.00 C ATOM 380 O TYR A 27 2.188 -0.992 2.284 1.00 0.00 O ATOM 381 CB TYR A 27 1.189 -4.115 2.579 1.00 0.00 C ATOM 382 CG TYR A 27 1.469 -5.263 3.523 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.592 -5.257 4.341 1.00 0.00 C ATOM 384 CD2 TYR A 27 0.610 -6.353 3.596 1.00 0.00 C ATOM 385 CE1 TYR A 27 2.852 -6.304 5.204 1.00 0.00 C ATOM 386 CE2 TYR A 27 0.862 -7.403 4.457 1.00 0.00 C ATOM 387 CZ TYR A 27 1.984 -7.374 5.259 1.00 0.00 C ATOM 388 OH TYR A 27 2.238 -8.419 6.117 1.00 0.00 O ATOM 0 H TYR A 27 -0.982 -3.556 3.612 1.00 0.00 H new ATOM 0 HA TYR A 27 1.661 -2.674 4.102 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.318 -4.360 1.971 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.032 -4.002 1.898 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.273 -4.420 4.302 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.269 -6.379 2.969 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.730 -6.285 5.832 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.184 -8.243 4.502 1.00 0.00 H new ATOM 0 HH TYR A 27 1.529 -9.091 6.033 1.00 0.00 H new ATOM 398 N LEU A 28 0.106 -1.361 1.514 1.00 0.00 N ATOM 399 CA LEU A 28 0.159 -0.282 0.534 1.00 0.00 C ATOM 400 C LEU A 28 0.047 1.078 1.216 1.00 0.00 C ATOM 401 O LEU A 28 0.907 1.944 1.045 1.00 0.00 O ATOM 402 CB LEU A 28 -0.963 -0.443 -0.493 1.00 0.00 C ATOM 403 CG LEU A 28 -1.127 0.702 -1.493 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.114 0.833 -2.363 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.363 0.485 -2.354 1.00 0.00 C ATOM 0 H LEU A 28 -0.774 -1.877 1.526 1.00 0.00 H new ATOM 0 HA LEU A 28 1.121 -0.335 0.024 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.789 -1.363 -1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.904 -0.568 0.043 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.255 1.630 -0.936 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.021 1.653 -3.068 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.980 1.035 -1.733 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.273 -0.095 -2.912 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.464 1.309 -3.060 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.265 -0.452 -2.902 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.247 0.442 -1.718 1.00 0.00 H new ATOM 417 N THR A 29 -1.017 1.260 1.992 1.00 0.00 N ATOM 418 CA THR A 29 -1.240 2.514 2.701 1.00 0.00 C ATOM 419 C THR A 29 0.074 3.109 3.193 1.00 0.00 C ATOM 420 O THR A 29 0.470 4.195 2.771 1.00 0.00 O ATOM 421 CB THR A 29 -2.185 2.320 3.902 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.429 1.762 3.461 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.439 3.642 4.610 1.00 0.00 C ATOM 0 H THR A 29 -1.738 0.555 2.145 1.00 0.00 H new ATOM 0 HA THR A 29 -1.703 3.200 1.992 1.00 0.00 H new ATOM 0 HB THR A 29 -1.709 1.636 4.604 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.024 1.640 4.230 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.109 3.480 5.454 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.494 4.050 4.970 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.896 4.345 3.914 1.00 0.00 H new ATOM 431 N GLN A 30 0.744 2.391 4.088 1.00 0.00 N ATOM 432 CA GLN A 30 2.015 2.849 4.638 1.00 0.00 C ATOM 433 C GLN A 30 3.040 3.069 3.530 1.00 0.00 C ATOM 434 O GLN A 30 3.766 4.064 3.530 1.00 0.00 O ATOM 435 CB GLN A 30 2.551 1.837 5.652 1.00 0.00 C ATOM 436 CG GLN A 30 2.005 2.036 7.057 1.00 0.00 C ATOM 437 CD GLN A 30 2.684 3.175 7.791 1.00 0.00 C ATOM 438 OE1 GLN A 30 3.793 3.023 8.306 1.00 0.00 O ATOM 439 NE2 GLN A 30 2.021 4.324 7.844 1.00 0.00 N ATOM 0 H GLN A 30 0.429 1.490 4.448 1.00 0.00 H new ATOM 0 HA GLN A 30 1.842 3.800 5.142 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.303 0.831 5.314 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.638 1.905 5.681 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.934 2.231 7.002 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.132 1.115 7.626 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.105 4.405 7.403 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.428 5.126 8.325 1.00 0.00 H new ATOM 448 N HIS A 31 3.094 2.134 2.587 1.00 0.00 N ATOM 449 CA HIS A 31 4.031 2.226 1.473 1.00 0.00 C ATOM 450 C HIS A 31 3.909 3.574 0.770 1.00 0.00 C ATOM 451 O HIS A 31 4.883 4.319 0.664 1.00 0.00 O ATOM 452 CB HIS A 31 3.782 1.094 0.475 1.00 0.00 C ATOM 453 CG HIS A 31 4.192 1.429 -0.925 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.342 0.942 -1.510 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.596 2.206 -1.860 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.437 1.407 -2.743 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.390 2.176 -2.980 1.00 0.00 N ATOM 0 H HIS A 31 2.501 1.305 2.572 1.00 0.00 H new ATOM 0 HA HIS A 31 5.041 2.134 1.872 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.325 0.207 0.801 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.722 0.840 0.483 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.014 0.320 -1.061 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.669 2.748 -1.746 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.235 1.194 -3.439 1.00 0.00 H new ATOM 465 N GLU A 32 2.707 3.881 0.293 1.00 0.00 N ATOM 466 CA GLU A 32 2.459 5.140 -0.401 1.00 0.00 C ATOM 467 C GLU A 32 3.311 6.261 0.187 1.00 0.00 C ATOM 468 O GLU A 32 3.731 7.174 -0.525 1.00 0.00 O ATOM 469 CB GLU A 32 0.978 5.512 -0.316 1.00 0.00 C ATOM 470 CG GLU A 32 0.130 4.891 -1.414 1.00 0.00 C ATOM 471 CD GLU A 32 0.136 5.711 -2.689 1.00 0.00 C ATOM 472 OE1 GLU A 32 0.351 6.938 -2.606 1.00 0.00 O ATOM 473 OE2 GLU A 32 -0.073 5.124 -3.772 1.00 0.00 O ATOM 0 H GLU A 32 1.890 3.276 0.374 1.00 0.00 H new ATOM 0 HA GLU A 32 2.733 5.009 -1.448 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.589 5.199 0.653 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.881 6.597 -0.363 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.499 3.888 -1.630 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.895 4.784 -1.060 1.00 0.00 H new ATOM 480 N ARG A 33 3.562 6.185 1.489 1.00 0.00 N ATOM 481 CA ARG A 33 4.362 7.194 2.173 1.00 0.00 C ATOM 482 C ARG A 33 5.693 7.410 1.459 1.00 0.00 C ATOM 483 O ARG A 33 6.075 8.543 1.167 1.00 0.00 O ATOM 484 CB ARG A 33 4.612 6.780 3.625 1.00 0.00 C ATOM 485 CG ARG A 33 3.344 6.686 4.458 1.00 0.00 C ATOM 486 CD ARG A 33 3.653 6.325 5.903 1.00 0.00 C ATOM 487 NE ARG A 33 4.086 7.485 6.677 1.00 0.00 N ATOM 488 CZ ARG A 33 4.835 7.400 7.771 1.00 0.00 C ATOM 489 NH1 ARG A 33 5.232 6.216 8.217 1.00 0.00 N ATOM 490 NH2 ARG A 33 5.189 8.502 8.421 1.00 0.00 N ATOM 0 H ARG A 33 3.223 5.435 2.092 1.00 0.00 H new ATOM 0 HA ARG A 33 3.806 8.131 2.160 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.117 5.814 3.637 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.288 7.499 4.088 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.814 7.638 4.425 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.680 5.936 4.028 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.767 5.891 6.366 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.431 5.562 5.927 1.00 0.00 H new ATOM 0 HE ARG A 33 3.798 8.411 6.361 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.962 5.367 7.720 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.807 6.154 9.057 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.886 9.414 8.081 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.764 8.436 9.261 1.00 0.00 H new ATOM 504 N ILE A 34 6.393 6.315 1.180 1.00 0.00 N ATOM 505 CA ILE A 34 7.680 6.385 0.500 1.00 0.00 C ATOM 506 C ILE A 34 7.663 7.440 -0.602 1.00 0.00 C ATOM 507 O ILE A 34 8.705 7.977 -0.977 1.00 0.00 O ATOM 508 CB ILE A 34 8.067 5.026 -0.113 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.168 4.706 -1.309 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.974 3.927 0.935 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.850 3.877 -2.374 1.00 0.00 C ATOM 0 H ILE A 34 6.090 5.370 1.414 1.00 0.00 H new ATOM 0 HA ILE A 34 8.420 6.660 1.252 1.00 0.00 H new ATOM 0 HB ILE A 34 9.098 5.082 -0.463 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.284 4.174 -0.957 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.822 5.639 -1.753 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.250 2.973 0.487 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.652 4.151 1.758 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.953 3.869 1.312 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.153 3.689 -3.191 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.718 4.416 -2.754 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.172 2.928 -1.946 1.00 0.00 H new ATOM 523 N HIS A 35 6.472 7.733 -1.114 1.00 0.00 N ATOM 524 CA HIS A 35 6.318 8.726 -2.171 1.00 0.00 C ATOM 525 C HIS A 35 5.912 10.078 -1.592 1.00 0.00 C ATOM 526 O HIS A 35 4.730 10.421 -1.558 1.00 0.00 O ATOM 527 CB HIS A 35 5.277 8.261 -3.190 1.00 0.00 C ATOM 528 CG HIS A 35 5.503 6.864 -3.682 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.600 6.499 -4.433 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.765 5.740 -3.524 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.526 5.211 -4.717 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.423 4.727 -4.177 1.00 0.00 N ATOM 0 H HIS A 35 5.600 7.297 -0.814 1.00 0.00 H new ATOM 0 HA HIS A 35 7.280 8.839 -2.672 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.286 8.323 -2.739 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.283 8.943 -4.041 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.833 5.656 -2.985 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.246 4.649 -5.293 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.110 3.758 -4.235 1.00 0.00 H new