USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 36 THR OG1 : rot -17:sc= 1.07 USER MOD Set 1.2: A 38 THR OG1 : rot 90:sc= 1.05 USER MOD Set 2.1: A 18 ASN : amide:sc= -1.12! C(o=-8.8!,f=-14!) USER MOD Set 2.2: A 35 ASN :FLIP amide:sc= -7.69! C(o=-14!,f=-8.8!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0302 USER MOD Single : A 26 ASN : amide:sc= -0.185 K(o=-0.18,f=-2.1!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -1.67 X(o=-1.7,f=-1.6) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N LEU A 15 0.685 -2.963 -1.406 1.00 0.00 N ATOM 158 CA LEU A 15 1.723 -1.949 -1.255 1.00 0.00 C ATOM 159 C LEU A 15 2.997 -2.556 -0.675 1.00 0.00 C ATOM 160 O LEU A 15 2.971 -3.582 0.005 1.00 0.00 O ATOM 161 CB LEU A 15 1.229 -0.815 -0.356 1.00 0.00 C ATOM 162 CG LEU A 15 0.190 0.124 -0.969 1.00 0.00 C ATOM 163 CD1 LEU A 15 -0.719 0.692 0.110 1.00 0.00 C ATOM 164 CD2 LEU A 15 0.873 1.246 -1.738 1.00 0.00 C ATOM 0 HA LEU A 15 1.951 -1.548 -2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.805 -1.253 0.548 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.090 -0.221 -0.049 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.422 -0.448 -1.667 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.452 1.358 -0.345 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.235 -0.123 0.617 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.122 1.249 0.832 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.118 1.905 -2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.509 1.816 -1.061 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.481 0.822 -2.537 1.00 0.00 H new ATOM 176 N PRO A 16 4.138 -1.907 -0.947 1.00 0.00 N ATOM 177 CA PRO A 16 5.444 -2.363 -0.459 1.00 0.00 C ATOM 178 C PRO A 16 5.591 -2.191 1.049 1.00 0.00 C ATOM 179 O PRO A 16 4.606 -1.986 1.758 1.00 0.00 O ATOM 180 CB PRO A 16 6.434 -1.460 -1.199 1.00 0.00 C ATOM 181 CG PRO A 16 5.659 -0.228 -1.517 1.00 0.00 C ATOM 182 CD PRO A 16 4.243 -0.678 -1.751 1.00 0.00 C ATOM 0 HA PRO A 16 5.598 -3.427 -0.640 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.302 -1.233 -0.580 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.806 -1.939 -2.105 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.710 0.488 -0.697 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.061 0.269 -2.400 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.524 0.075 -1.429 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.052 -0.871 -2.807 1.00 0.00 H new ATOM 190 N GLU A 17 6.826 -2.277 1.532 1.00 0.00 N ATOM 191 CA GLU A 17 7.101 -2.132 2.956 1.00 0.00 C ATOM 192 C GLU A 17 7.586 -0.720 3.276 1.00 0.00 C ATOM 193 O GLU A 17 7.605 -0.307 4.434 1.00 0.00 O ATOM 194 CB GLU A 17 8.146 -3.155 3.404 1.00 0.00 C ATOM 195 CG GLU A 17 8.916 -2.736 4.645 1.00 0.00 C ATOM 196 CD GLU A 17 8.050 -2.712 5.889 1.00 0.00 C ATOM 197 OE1 GLU A 17 7.571 -3.790 6.299 1.00 0.00 O ATOM 198 OE2 GLU A 17 7.851 -1.615 6.453 1.00 0.00 O ATOM 0 H GLU A 17 7.652 -2.446 0.958 1.00 0.00 H new ATOM 0 HA GLU A 17 6.173 -2.311 3.498 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.651 -4.106 3.598 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.850 -3.323 2.589 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.749 -3.422 4.800 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.344 -1.746 4.486 1.00 0.00 H new ATOM 205 N ASN A 18 7.977 0.013 2.239 1.00 0.00 N ATOM 206 CA ASN A 18 8.463 1.378 2.409 1.00 0.00 C ATOM 207 C ASN A 18 7.364 2.389 2.100 1.00 0.00 C ATOM 208 O ASN A 18 7.641 3.550 1.799 1.00 0.00 O ATOM 209 CB ASN A 18 9.670 1.628 1.502 1.00 0.00 C ATOM 210 CG ASN A 18 9.559 0.899 0.177 1.00 0.00 C ATOM 211 OD1 ASN A 18 9.327 -0.310 0.138 1.00 0.00 O ATOM 212 ND2 ASN A 18 9.724 1.633 -0.917 1.00 0.00 N ATOM 0 H ASN A 18 7.967 -0.314 1.273 1.00 0.00 H new ATOM 0 HA ASN A 18 8.765 1.503 3.449 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.767 2.698 1.318 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.578 1.309 2.014 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.660 1.198 -1.837 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.915 2.632 -0.837 1.00 0.00 H new ATOM 219 N TRP A 19 6.116 1.941 2.178 1.00 0.00 N ATOM 220 CA TRP A 19 4.974 2.807 1.907 1.00 0.00 C ATOM 221 C TRP A 19 3.881 2.607 2.951 1.00 0.00 C ATOM 222 O TRP A 19 3.837 1.580 3.627 1.00 0.00 O ATOM 223 CB TRP A 19 4.419 2.531 0.509 1.00 0.00 C ATOM 224 CG TRP A 19 5.288 3.062 -0.590 1.00 0.00 C ATOM 225 CD1 TRP A 19 6.550 2.649 -0.909 1.00 0.00 C ATOM 226 CD2 TRP A 19 4.960 4.105 -1.515 1.00 0.00 C ATOM 227 NE1 TRP A 19 7.026 3.373 -1.976 1.00 0.00 N ATOM 228 CE2 TRP A 19 6.069 4.272 -2.366 1.00 0.00 C ATOM 229 CE3 TRP A 19 3.836 4.913 -1.707 1.00 0.00 C ATOM 230 CZ2 TRP A 19 6.086 5.214 -3.391 1.00 0.00 C ATOM 231 CZ3 TRP A 19 3.854 5.848 -2.725 1.00 0.00 C ATOM 232 CH2 TRP A 19 4.972 5.991 -3.557 1.00 0.00 C ATOM 0 H TRP A 19 5.869 0.983 2.427 1.00 0.00 H new ATOM 0 HA TRP A 19 5.313 3.842 1.957 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.298 1.455 0.380 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.427 2.975 0.425 1.00 0.00 H new ATOM 0 HD1 TRP A 19 7.094 1.868 -0.398 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.943 3.259 -2.407 1.00 0.00 H new ATOM 0 HE3 TRP A 19 2.969 4.809 -1.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 6.948 5.327 -4.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 2.992 6.479 -2.882 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.954 6.729 -4.345 1.00 0.00 H new ATOM 243 N GLU A 20 3.000 3.595 3.075 1.00 0.00 N ATOM 244 CA GLU A 20 1.907 3.526 4.038 1.00 0.00 C ATOM 245 C GLU A 20 0.725 4.377 3.581 1.00 0.00 C ATOM 246 O GLU A 20 0.826 5.601 3.494 1.00 0.00 O ATOM 247 CB GLU A 20 2.381 3.990 5.416 1.00 0.00 C ATOM 248 CG GLU A 20 1.634 3.340 6.568 1.00 0.00 C ATOM 249 CD GLU A 20 2.436 3.333 7.855 1.00 0.00 C ATOM 250 OE1 GLU A 20 3.206 4.291 8.078 1.00 0.00 O ATOM 251 OE2 GLU A 20 2.294 2.372 8.639 1.00 0.00 O ATOM 0 H GLU A 20 3.022 4.451 2.521 1.00 0.00 H new ATOM 0 HA GLU A 20 1.581 2.488 4.105 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.445 3.775 5.516 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.267 5.072 5.485 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.696 3.870 6.732 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.379 2.315 6.298 1.00 0.00 H new ATOM 258 N MET A 21 -0.393 3.720 3.291 1.00 0.00 N ATOM 259 CA MET A 21 -1.594 4.416 2.844 1.00 0.00 C ATOM 260 C MET A 21 -2.457 4.829 4.032 1.00 0.00 C ATOM 261 O MET A 21 -2.907 3.985 4.807 1.00 0.00 O ATOM 262 CB MET A 21 -2.401 3.528 1.896 1.00 0.00 C ATOM 263 CG MET A 21 -3.663 4.191 1.368 1.00 0.00 C ATOM 264 SD MET A 21 -4.351 3.335 -0.062 1.00 0.00 S ATOM 265 CE MET A 21 -5.194 1.970 0.733 1.00 0.00 C ATOM 0 H MET A 21 -0.492 2.707 3.357 1.00 0.00 H new ATOM 0 HA MET A 21 -1.285 5.316 2.312 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.771 3.243 1.054 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.673 2.609 2.416 1.00 0.00 H new ATOM 0 HG2 MET A 21 -4.410 4.224 2.161 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.440 5.223 1.096 1.00 0.00 H new ATOM 0 HE1 MET A 21 -5.671 1.347 -0.023 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.473 1.374 1.293 1.00 0.00 H new ATOM 0 HE3 MET A 21 -5.951 2.357 1.415 1.00 0.00 H new ATOM 275 N ALA A 22 -2.683 6.131 4.170 1.00 0.00 N ATOM 276 CA ALA A 22 -3.494 6.654 5.262 1.00 0.00 C ATOM 277 C ALA A 22 -4.335 7.840 4.803 1.00 0.00 C ATOM 278 O ALA A 22 -4.031 8.475 3.793 1.00 0.00 O ATOM 279 CB ALA A 22 -2.608 7.055 6.432 1.00 0.00 C ATOM 0 H ALA A 22 -2.316 6.843 3.539 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.173 5.865 5.587 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.227 7.444 7.241 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.055 6.184 6.785 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.906 7.824 6.110 1.00 0.00 H new ATOM 285 N TYR A 23 -5.394 8.133 5.549 1.00 0.00 N ATOM 286 CA TYR A 23 -6.281 9.241 5.216 1.00 0.00 C ATOM 287 C TYR A 23 -6.045 10.427 6.147 1.00 0.00 C ATOM 288 O TYR A 23 -5.816 10.256 7.345 1.00 0.00 O ATOM 289 CB TYR A 23 -7.742 8.796 5.300 1.00 0.00 C ATOM 290 CG TYR A 23 -8.050 7.571 4.469 1.00 0.00 C ATOM 291 CD1 TYR A 23 -7.442 6.351 4.742 1.00 0.00 C ATOM 292 CD2 TYR A 23 -8.948 7.633 3.411 1.00 0.00 C ATOM 293 CE1 TYR A 23 -7.720 5.230 3.985 1.00 0.00 C ATOM 294 CE2 TYR A 23 -9.233 6.516 2.650 1.00 0.00 C ATOM 295 CZ TYR A 23 -8.616 5.317 2.940 1.00 0.00 C ATOM 296 OH TYR A 23 -8.897 4.202 2.183 1.00 0.00 O ATOM 0 H TYR A 23 -5.659 7.618 6.389 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.062 9.554 4.195 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.991 8.591 6.341 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.382 9.616 4.975 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.740 6.279 5.560 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.432 8.571 3.179 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.238 4.290 4.210 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.935 6.581 1.832 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.548 4.434 1.489 1.00 0.00 H new ATOM 306 N THR A 24 -6.104 11.631 5.587 1.00 0.00 N ATOM 307 CA THR A 24 -5.896 12.846 6.365 1.00 0.00 C ATOM 308 C THR A 24 -7.121 13.173 7.212 1.00 0.00 C ATOM 309 O THR A 24 -8.223 12.702 6.933 1.00 0.00 O ATOM 310 CB THR A 24 -5.580 14.048 5.455 1.00 0.00 C ATOM 311 OG1 THR A 24 -6.707 14.341 4.621 1.00 0.00 O ATOM 312 CG2 THR A 24 -4.361 13.766 4.589 1.00 0.00 C ATOM 0 H THR A 24 -6.294 11.791 4.598 1.00 0.00 H new ATOM 0 HA THR A 24 -5.044 12.661 7.019 1.00 0.00 H new ATOM 0 HB THR A 24 -5.364 14.908 6.089 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.499 15.107 4.047 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.157 14.629 3.955 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.498 13.573 5.227 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.553 12.894 3.964 1.00 0.00 H new ATOM 320 N GLU A 25 -6.920 13.983 8.247 1.00 0.00 N ATOM 321 CA GLU A 25 -8.010 14.372 9.134 1.00 0.00 C ATOM 322 C GLU A 25 -9.298 14.598 8.348 1.00 0.00 C ATOM 323 O GLU A 25 -10.342 14.035 8.672 1.00 0.00 O ATOM 324 CB GLU A 25 -7.641 15.641 9.906 1.00 0.00 C ATOM 325 CG GLU A 25 -6.614 15.410 11.001 1.00 0.00 C ATOM 326 CD GLU A 25 -5.248 15.045 10.453 1.00 0.00 C ATOM 327 OE1 GLU A 25 -4.815 15.682 9.470 1.00 0.00 O ATOM 328 OE2 GLU A 25 -4.613 14.123 11.006 1.00 0.00 O ATOM 0 H GLU A 25 -6.014 14.382 8.491 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.175 13.560 9.842 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.254 16.382 9.207 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.544 16.062 10.349 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.528 16.310 11.609 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.962 14.613 11.658 1.00 0.00 H new ATOM 335 N ASN A 26 -9.214 15.427 7.312 1.00 0.00 N ATOM 336 CA ASN A 26 -10.372 15.730 6.480 1.00 0.00 C ATOM 337 C ASN A 26 -11.019 14.449 5.961 1.00 0.00 C ATOM 338 O ASN A 26 -12.242 14.346 5.880 1.00 0.00 O ATOM 339 CB ASN A 26 -9.964 16.620 5.304 1.00 0.00 C ATOM 340 CG ASN A 26 -11.088 17.530 4.849 1.00 0.00 C ATOM 341 OD1 ASN A 26 -12.012 17.821 5.610 1.00 0.00 O ATOM 342 ND2 ASN A 26 -11.015 17.982 3.603 1.00 0.00 N ATOM 0 H ASN A 26 -8.356 15.901 7.029 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.099 16.261 7.094 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.104 17.225 5.591 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.648 15.993 4.470 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -11.743 18.597 3.240 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.231 17.714 3.009 1.00 0.00 H new ATOM 349 N GLY A 27 -10.187 13.472 5.610 1.00 0.00 N ATOM 350 CA GLY A 27 -10.695 12.211 5.104 1.00 0.00 C ATOM 351 C GLY A 27 -10.222 11.919 3.694 1.00 0.00 C ATOM 352 O GLY A 27 -10.907 11.238 2.932 1.00 0.00 O ATOM 0 H GLY A 27 -9.170 13.532 5.667 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.378 11.404 5.765 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.785 12.228 5.122 1.00 0.00 H new ATOM 356 N GLU A 28 -9.048 12.437 3.346 1.00 0.00 N ATOM 357 CA GLU A 28 -8.486 12.229 2.017 1.00 0.00 C ATOM 358 C GLU A 28 -7.437 11.121 2.036 1.00 0.00 C ATOM 359 O GLU A 28 -6.460 11.189 2.782 1.00 0.00 O ATOM 360 CB GLU A 28 -7.864 13.526 1.493 1.00 0.00 C ATOM 361 CG GLU A 28 -8.829 14.700 1.477 1.00 0.00 C ATOM 362 CD GLU A 28 -9.592 14.810 0.171 1.00 0.00 C ATOM 363 OE1 GLU A 28 -10.290 13.841 -0.192 1.00 0.00 O ATOM 364 OE2 GLU A 28 -9.491 15.866 -0.487 1.00 0.00 O ATOM 0 H GLU A 28 -8.468 13.003 3.966 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.295 11.928 1.352 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.003 13.782 2.111 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.492 13.358 0.482 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.537 14.595 2.299 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.275 15.623 1.649 1.00 0.00 H new ATOM 371 N VAL A 29 -7.648 10.101 1.211 1.00 0.00 N ATOM 372 CA VAL A 29 -6.721 8.978 1.132 1.00 0.00 C ATOM 373 C VAL A 29 -5.443 9.371 0.401 1.00 0.00 C ATOM 374 O VAL A 29 -5.485 9.840 -0.737 1.00 0.00 O ATOM 375 CB VAL A 29 -7.360 7.773 0.416 1.00 0.00 C ATOM 376 CG1 VAL A 29 -7.420 8.014 -1.085 1.00 0.00 C ATOM 377 CG2 VAL A 29 -6.590 6.498 0.729 1.00 0.00 C ATOM 0 H VAL A 29 -8.452 10.029 0.588 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.477 8.695 2.156 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.380 7.654 0.782 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.874 7.152 -1.574 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.018 8.903 -1.287 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.411 8.160 -1.471 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.055 5.657 0.215 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.559 6.604 0.392 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.604 6.319 1.804 1.00 0.00 H new ATOM 387 N TYR A 30 -4.306 9.175 1.060 1.00 0.00 N ATOM 388 CA TYR A 30 -3.014 9.510 0.474 1.00 0.00 C ATOM 389 C TYR A 30 -2.023 8.364 0.647 1.00 0.00 C ATOM 390 O TYR A 30 -2.271 7.422 1.401 1.00 0.00 O ATOM 391 CB TYR A 30 -2.456 10.783 1.113 1.00 0.00 C ATOM 392 CG TYR A 30 -2.255 10.673 2.607 1.00 0.00 C ATOM 393 CD1 TYR A 30 -3.276 11.000 3.491 1.00 0.00 C ATOM 394 CD2 TYR A 30 -1.045 10.240 3.135 1.00 0.00 C ATOM 395 CE1 TYR A 30 -3.097 10.901 4.857 1.00 0.00 C ATOM 396 CE2 TYR A 30 -0.857 10.137 4.500 1.00 0.00 C ATOM 397 CZ TYR A 30 -1.886 10.469 5.357 1.00 0.00 C ATOM 398 OH TYR A 30 -1.703 10.368 6.717 1.00 0.00 O ATOM 0 H TYR A 30 -4.253 8.785 2.001 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.161 9.681 -0.593 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.503 11.027 0.644 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.134 11.611 0.906 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.226 11.337 3.103 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.237 9.979 2.467 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.901 11.160 5.530 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.090 9.799 4.894 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.795 10.048 6.902 1.00 0.00 H new ATOM 408 N PHE A 31 -0.898 8.451 -0.055 1.00 0.00 N ATOM 409 CA PHE A 31 0.132 7.422 0.020 1.00 0.00 C ATOM 410 C PHE A 31 1.436 7.996 0.565 1.00 0.00 C ATOM 411 O PHE A 31 1.978 8.958 0.021 1.00 0.00 O ATOM 412 CB PHE A 31 0.370 6.808 -1.361 1.00 0.00 C ATOM 413 CG PHE A 31 -0.797 6.013 -1.874 1.00 0.00 C ATOM 414 CD1 PHE A 31 -1.811 6.629 -2.589 1.00 0.00 C ATOM 415 CD2 PHE A 31 -0.879 4.650 -1.641 1.00 0.00 C ATOM 416 CE1 PHE A 31 -2.886 5.900 -3.060 1.00 0.00 C ATOM 417 CE2 PHE A 31 -1.951 3.915 -2.111 1.00 0.00 C ATOM 418 CZ PHE A 31 -2.956 4.541 -2.822 1.00 0.00 C ATOM 0 H PHE A 31 -0.677 9.224 -0.683 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.215 6.645 0.701 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.596 7.605 -2.070 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.247 6.163 -1.316 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.761 7.691 -2.780 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.096 4.156 -1.085 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.671 6.392 -3.614 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.003 2.853 -1.923 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.795 3.969 -3.191 1.00 0.00 H new ATOM 428 N ILE A 32 1.932 7.400 1.644 1.00 0.00 N ATOM 429 CA ILE A 32 3.172 7.851 2.263 1.00 0.00 C ATOM 430 C ILE A 32 4.369 7.069 1.732 1.00 0.00 C ATOM 431 O ILE A 32 4.431 5.846 1.861 1.00 0.00 O ATOM 432 CB ILE A 32 3.120 7.709 3.796 1.00 0.00 C ATOM 433 CG1 ILE A 32 2.370 8.891 4.414 1.00 0.00 C ATOM 434 CG2 ILE A 32 4.527 7.611 4.367 1.00 0.00 C ATOM 435 CD1 ILE A 32 3.259 10.073 4.730 1.00 0.00 C ATOM 0 H ILE A 32 1.494 6.604 2.107 1.00 0.00 H new ATOM 0 HA ILE A 32 3.287 8.904 2.007 1.00 0.00 H new ATOM 0 HB ILE A 32 2.584 6.793 4.043 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.585 9.210 3.729 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.879 8.561 5.330 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.474 7.511 5.451 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.030 6.740 3.947 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.086 8.511 4.113 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.660 10.873 5.165 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.029 9.770 5.439 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.730 10.430 3.814 1.00 0.00 H new ATOM 447 N ASP A 33 5.317 7.782 1.136 1.00 0.00 N ATOM 448 CA ASP A 33 6.514 7.156 0.587 1.00 0.00 C ATOM 449 C ASP A 33 7.725 7.424 1.476 1.00 0.00 C ATOM 450 O ASP A 33 8.314 8.505 1.430 1.00 0.00 O ATOM 451 CB ASP A 33 6.782 7.669 -0.829 1.00 0.00 C ATOM 452 CG ASP A 33 8.101 7.171 -1.386 1.00 0.00 C ATOM 453 OD1 ASP A 33 9.114 7.235 -0.658 1.00 0.00 O ATOM 454 OD2 ASP A 33 8.120 6.717 -2.549 1.00 0.00 O ATOM 0 H ASP A 33 5.280 8.795 1.020 1.00 0.00 H new ATOM 0 HA ASP A 33 6.345 6.080 0.549 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.971 7.354 -1.486 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.782 8.759 -0.823 1.00 0.00 H new ATOM 459 N HIS A 34 8.089 6.435 2.286 1.00 0.00 N ATOM 460 CA HIS A 34 9.229 6.565 3.186 1.00 0.00 C ATOM 461 C HIS A 34 10.542 6.527 2.410 1.00 0.00 C ATOM 462 O HIS A 34 11.413 7.374 2.602 1.00 0.00 O ATOM 463 CB HIS A 34 9.209 5.450 4.232 1.00 0.00 C ATOM 464 CG HIS A 34 8.011 5.493 5.130 1.00 0.00 C ATOM 465 ND1 HIS A 34 8.075 5.876 6.453 1.00 0.00 N ATOM 466 CD2 HIS A 34 6.712 5.199 4.887 1.00 0.00 C ATOM 467 CE1 HIS A 34 6.868 5.814 6.986 1.00 0.00 C ATOM 468 NE2 HIS A 34 6.023 5.406 6.056 1.00 0.00 N ATOM 0 H HIS A 34 7.611 5.535 2.337 1.00 0.00 H new ATOM 0 HA HIS A 34 9.154 7.528 3.691 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.238 4.486 3.724 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.111 5.517 4.840 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.296 4.864 3.948 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.615 6.056 8.008 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.021 5.267 6.186 1.00 0.00 H new ATOM 476 N ASN A 35 10.677 5.537 1.533 1.00 0.00 N ATOM 477 CA ASN A 35 11.884 5.388 0.728 1.00 0.00 C ATOM 478 C ASN A 35 12.445 6.750 0.331 1.00 0.00 C ATOM 479 O ASN A 35 13.655 6.915 0.177 1.00 0.00 O ATOM 480 CB ASN A 35 11.588 4.560 -0.524 1.00 0.00 C ATOM 481 CG ASN A 35 10.334 5.023 -1.240 1.00 0.00 C ATOM 482 OD1 ASN A 35 9.178 4.595 -0.745 1.00 0.00 O flip ATOM 483 ND2 ASN A 35 10.403 5.757 -2.226 1.00 0.00 N flip ATOM 0 H ASN A 35 9.966 4.826 1.362 1.00 0.00 H new ATOM 0 HA ASN A 35 12.631 4.870 1.330 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.436 4.622 -1.206 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.478 3.512 -0.246 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.313 6.062 -2.572 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.550 6.060 -2.697 1.00 0.00 H new ATOM 490 N THR A 36 11.556 7.725 0.166 1.00 0.00 N ATOM 491 CA THR A 36 11.961 9.072 -0.214 1.00 0.00 C ATOM 492 C THR A 36 11.366 10.112 0.730 1.00 0.00 C ATOM 493 O THR A 36 11.670 11.301 0.632 1.00 0.00 O ATOM 494 CB THR A 36 11.534 9.401 -1.657 1.00 0.00 C ATOM 495 OG1 THR A 36 10.115 9.264 -1.791 1.00 0.00 O ATOM 496 CG2 THR A 36 12.233 8.486 -2.650 1.00 0.00 C ATOM 0 H THR A 36 10.551 7.606 0.290 1.00 0.00 H new ATOM 0 HA THR A 36 13.049 9.106 -0.148 1.00 0.00 H new ATOM 0 HB THR A 36 11.821 10.430 -1.872 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.765 8.735 -1.044 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.916 8.737 -3.662 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.312 8.614 -2.566 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.973 7.450 -2.435 1.00 0.00 H new ATOM 504 N LYS A 37 10.517 9.656 1.644 1.00 0.00 N ATOM 505 CA LYS A 37 9.880 10.546 2.608 1.00 0.00 C ATOM 506 C LYS A 37 9.021 11.589 1.901 1.00 0.00 C ATOM 507 O LYS A 37 9.081 12.778 2.218 1.00 0.00 O ATOM 508 CB LYS A 37 10.938 11.240 3.469 1.00 0.00 C ATOM 509 CG LYS A 37 11.664 10.300 4.416 1.00 0.00 C ATOM 510 CD LYS A 37 10.824 9.987 5.643 1.00 0.00 C ATOM 511 CE LYS A 37 11.695 9.702 6.857 1.00 0.00 C ATOM 512 NZ LYS A 37 10.994 10.022 8.131 1.00 0.00 N ATOM 0 H LYS A 37 10.254 8.675 1.738 1.00 0.00 H new ATOM 0 HA LYS A 37 9.236 9.945 3.249 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.668 11.720 2.817 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.461 12.030 4.049 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.908 9.374 3.895 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.607 10.750 4.725 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.163 10.827 5.857 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.188 9.125 5.440 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.986 8.651 6.857 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.613 10.287 6.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.621 9.814 8.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.739 11.030 8.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.132 9.446 8.207 1.00 0.00 H new ATOM 526 N THR A 38 8.220 11.137 0.941 1.00 0.00 N ATOM 527 CA THR A 38 7.348 12.031 0.189 1.00 0.00 C ATOM 528 C THR A 38 5.890 11.600 0.301 1.00 0.00 C ATOM 529 O THR A 38 5.594 10.472 0.697 1.00 0.00 O ATOM 530 CB THR A 38 7.744 12.082 -1.299 1.00 0.00 C ATOM 531 OG1 THR A 38 9.152 11.859 -1.439 1.00 0.00 O ATOM 532 CG2 THR A 38 7.375 13.424 -1.912 1.00 0.00 C ATOM 0 H THR A 38 8.157 10.157 0.666 1.00 0.00 H new ATOM 0 HA THR A 38 7.464 13.024 0.622 1.00 0.00 H new ATOM 0 HB THR A 38 7.198 11.298 -1.824 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.323 10.899 -1.536 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.664 13.436 -2.963 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.299 13.578 -1.830 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.897 14.221 -1.383 1.00 0.00 H new ATOM 540 N THR A 39 4.982 12.504 -0.052 1.00 0.00 N ATOM 541 CA THR A 39 3.554 12.217 0.009 1.00 0.00 C ATOM 542 C THR A 39 2.881 12.490 -1.331 1.00 0.00 C ATOM 543 O THR A 39 3.098 13.535 -1.944 1.00 0.00 O ATOM 544 CB THR A 39 2.859 13.054 1.100 1.00 0.00 C ATOM 545 OG1 THR A 39 3.358 14.396 1.080 1.00 0.00 O ATOM 546 CG2 THR A 39 3.084 12.444 2.475 1.00 0.00 C ATOM 0 H THR A 39 5.210 13.441 -0.383 1.00 0.00 H new ATOM 0 HA THR A 39 3.454 11.160 0.254 1.00 0.00 H new ATOM 0 HB THR A 39 1.789 13.062 0.894 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.910 14.922 1.775 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.584 13.052 3.229 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.677 11.433 2.496 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.153 12.409 2.687 1.00 0.00 H new ATOM 554 N SER A 40 2.062 11.544 -1.780 1.00 0.00 N ATOM 555 CA SER A 40 1.359 11.682 -3.050 1.00 0.00 C ATOM 556 C SER A 40 -0.131 11.399 -2.880 1.00 0.00 C ATOM 557 O SER A 40 -0.553 10.824 -1.877 1.00 0.00 O ATOM 558 CB SER A 40 1.954 10.733 -4.093 1.00 0.00 C ATOM 559 OG SER A 40 1.732 11.215 -5.407 1.00 0.00 O ATOM 0 H SER A 40 1.869 10.674 -1.283 1.00 0.00 H new ATOM 0 HA SER A 40 1.479 12.709 -3.393 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.024 10.622 -3.919 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.509 9.744 -3.985 1.00 0.00 H new ATOM 0 HG SER A 40 2.123 10.592 -6.054 1.00 0.00 H new ATOM 565 N TRP A 41 -0.920 11.807 -3.867 1.00 0.00 N ATOM 566 CA TRP A 41 -2.363 11.598 -3.827 1.00 0.00 C ATOM 567 C TRP A 41 -2.752 10.338 -4.593 1.00 0.00 C ATOM 568 O TRP A 41 -3.739 9.679 -4.264 1.00 0.00 O ATOM 569 CB TRP A 41 -3.091 12.810 -4.410 1.00 0.00 C ATOM 570 CG TRP A 41 -3.066 14.008 -3.510 1.00 0.00 C ATOM 571 CD1 TRP A 41 -2.513 15.227 -3.783 1.00 0.00 C ATOM 572 CD2 TRP A 41 -3.617 14.101 -2.191 1.00 0.00 C ATOM 573 NE1 TRP A 41 -2.687 16.071 -2.713 1.00 0.00 N ATOM 574 CE2 TRP A 41 -3.361 15.405 -1.724 1.00 0.00 C ATOM 575 CE3 TRP A 41 -4.302 13.210 -1.361 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -3.767 15.836 -0.464 1.00 0.00 C ATOM 577 CZ3 TRP A 41 -4.703 13.640 -0.110 1.00 0.00 C ATOM 578 CH2 TRP A 41 -4.435 14.943 0.328 1.00 0.00 C ATOM 0 H TRP A 41 -0.586 12.284 -4.704 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.658 11.473 -2.785 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.637 13.073 -5.365 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -4.127 12.539 -4.614 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -2.013 15.489 -4.704 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.366 17.038 -2.663 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.514 12.204 -1.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -3.562 16.840 -0.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.232 12.960 0.541 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.762 15.249 1.311 1.00 0.00 H new ATOM 589 N LEU A 42 -1.971 10.008 -5.616 1.00 0.00 N ATOM 590 CA LEU A 42 -2.234 8.826 -6.429 1.00 0.00 C ATOM 591 C LEU A 42 -1.498 7.610 -5.876 1.00 0.00 C ATOM 592 O LEU A 42 -0.733 7.718 -4.918 1.00 0.00 O ATOM 593 CB LEU A 42 -1.812 9.076 -7.878 1.00 0.00 C ATOM 594 CG LEU A 42 -2.601 10.148 -8.631 1.00 0.00 C ATOM 595 CD1 LEU A 42 -1.765 10.730 -9.761 1.00 0.00 C ATOM 596 CD2 LEU A 42 -3.903 9.574 -9.169 1.00 0.00 C ATOM 0 H LEU A 42 -1.151 10.542 -5.902 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.305 8.625 -6.398 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.759 9.356 -7.886 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.896 8.138 -8.427 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.843 10.951 -7.934 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.342 11.491 -10.286 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.861 11.179 -9.350 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.492 9.937 -10.457 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.451 10.351 -9.702 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.684 8.752 -9.851 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.508 9.206 -8.340 1.00 0.00 H new ATOM 608 N ASP A 43 -1.734 6.454 -6.487 1.00 0.00 N ATOM 609 CA ASP A 43 -1.091 5.218 -6.058 1.00 0.00 C ATOM 610 C ASP A 43 0.188 4.966 -6.851 1.00 0.00 C ATOM 611 O ASP A 43 0.257 5.207 -8.057 1.00 0.00 O ATOM 612 CB ASP A 43 -2.048 4.036 -6.223 1.00 0.00 C ATOM 613 CG ASP A 43 -1.322 2.738 -6.515 1.00 0.00 C ATOM 614 OD1 ASP A 43 -0.863 2.086 -5.554 1.00 0.00 O ATOM 615 OD2 ASP A 43 -1.211 2.375 -7.705 1.00 0.00 O ATOM 0 H ASP A 43 -2.366 6.347 -7.281 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.830 5.321 -5.005 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.639 3.922 -5.314 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.746 4.248 -7.033 1.00 0.00 H new