USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=7 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 -16:sc= 0.425! USER MOD Set 1.2: A 38 THR OG1 : rot 91:sc= 0.768 USER MOD Set 2.1: A 18 ASN : amide:sc= -3.19! C(o=-13!,f=-15!) USER MOD Set 2.2: A 35 ASN : amide:sc= -10.2! C(o=-13!,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= 0.132 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -1.78! X(o=-1.8!,f=-1.9) 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 0.702 -3.157 -1.591 1.00 0.00 N ATOM 158 CA LEU A 15 1.695 -2.106 -1.391 1.00 0.00 C ATOM 159 C LEU A 15 2.966 -2.670 -0.766 1.00 0.00 C ATOM 160 O LEU A 15 2.948 -3.686 -0.071 1.00 0.00 O ATOM 161 CB LEU A 15 1.123 -1.000 -0.503 1.00 0.00 C ATOM 162 CG LEU A 15 0.214 0.015 -1.197 1.00 0.00 C ATOM 163 CD1 LEU A 15 -0.823 0.555 -0.224 1.00 0.00 C ATOM 164 CD2 LEU A 15 1.036 1.151 -1.788 1.00 0.00 C ATOM 0 HA LEU A 15 1.947 -1.687 -2.365 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.562 -1.466 0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.954 -0.462 -0.047 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.308 -0.490 -2.010 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.461 1.276 -0.735 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.433 -0.267 0.151 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.320 1.044 0.610 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.372 1.864 -2.278 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.586 1.654 -0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.740 0.750 -2.517 1.00 0.00 H new ATOM 176 N PRO A 16 4.098 -1.995 -1.015 1.00 0.00 N ATOM 177 CA PRO A 16 5.400 -2.409 -0.484 1.00 0.00 C ATOM 178 C PRO A 16 5.499 -2.212 1.025 1.00 0.00 C ATOM 179 O PRO A 16 4.494 -1.987 1.698 1.00 0.00 O ATOM 180 CB PRO A 16 6.388 -1.492 -1.209 1.00 0.00 C ATOM 181 CG PRO A 16 5.590 -0.285 -1.568 1.00 0.00 C ATOM 182 CD PRO A 16 4.195 -0.776 -1.835 1.00 0.00 C ATOM 0 HA PRO A 16 5.587 -3.471 -0.645 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.231 -1.233 -0.569 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.798 -1.974 -2.096 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.599 0.444 -0.758 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.004 0.210 -2.446 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.447 -0.037 -1.546 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.040 -0.990 -2.893 1.00 0.00 H new ATOM 190 N GLU A 17 6.718 -2.297 1.550 1.00 0.00 N ATOM 191 CA GLU A 17 6.947 -2.128 2.980 1.00 0.00 C ATOM 192 C GLU A 17 7.450 -0.720 3.288 1.00 0.00 C ATOM 193 O GLU A 17 7.458 -0.291 4.441 1.00 0.00 O ATOM 194 CB GLU A 17 7.955 -3.163 3.484 1.00 0.00 C ATOM 195 CG GLU A 17 9.342 -3.004 2.884 1.00 0.00 C ATOM 196 CD GLU A 17 9.518 -3.797 1.603 1.00 0.00 C ATOM 197 OE1 GLU A 17 9.034 -3.334 0.549 1.00 0.00 O ATOM 198 OE2 GLU A 17 10.139 -4.878 1.655 1.00 0.00 O ATOM 0 H GLU A 17 7.561 -2.482 1.007 1.00 0.00 H new ATOM 0 HA GLU A 17 5.997 -2.277 3.494 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.027 -3.089 4.569 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.582 -4.162 3.257 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.528 -1.949 2.682 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.087 -3.326 3.611 1.00 0.00 H new ATOM 205 N ASN A 18 7.869 -0.007 2.247 1.00 0.00 N ATOM 206 CA ASN A 18 8.375 1.351 2.406 1.00 0.00 C ATOM 207 C ASN A 18 7.288 2.376 2.094 1.00 0.00 C ATOM 208 O ASN A 18 7.581 3.531 1.786 1.00 0.00 O ATOM 209 CB ASN A 18 9.582 1.578 1.493 1.00 0.00 C ATOM 210 CG ASN A 18 9.455 0.841 0.174 1.00 0.00 C ATOM 211 OD1 ASN A 18 9.193 -0.361 0.144 1.00 0.00 O ATOM 212 ND2 ASN A 18 9.642 1.562 -0.926 1.00 0.00 N ATOM 0 H ASN A 18 7.868 -0.347 1.285 1.00 0.00 H new ATOM 0 HA ASN A 18 8.683 1.478 3.444 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.693 2.645 1.301 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.487 1.250 2.004 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.570 1.121 -1.843 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.857 2.556 -0.854 1.00 0.00 H new ATOM 219 N TRP A 19 6.035 1.945 2.178 1.00 0.00 N ATOM 220 CA TRP A 19 4.904 2.825 1.906 1.00 0.00 C ATOM 221 C TRP A 19 3.811 2.647 2.954 1.00 0.00 C ATOM 222 O TRP A 19 3.739 1.614 3.618 1.00 0.00 O ATOM 223 CB TRP A 19 4.340 2.548 0.511 1.00 0.00 C ATOM 224 CG TRP A 19 5.215 3.055 -0.595 1.00 0.00 C ATOM 225 CD1 TRP A 19 6.463 2.608 -0.923 1.00 0.00 C ATOM 226 CD2 TRP A 19 4.908 4.107 -1.516 1.00 0.00 C ATOM 227 NE1 TRP A 19 6.951 3.319 -1.993 1.00 0.00 N ATOM 228 CE2 TRP A 19 6.015 4.244 -2.376 1.00 0.00 C ATOM 229 CE3 TRP A 19 3.805 4.945 -1.700 1.00 0.00 C ATOM 230 CZ2 TRP A 19 6.050 5.186 -3.401 1.00 0.00 C ATOM 231 CZ3 TRP A 19 3.841 5.879 -2.718 1.00 0.00 C ATOM 232 CH2 TRP A 19 4.956 5.993 -3.558 1.00 0.00 C ATOM 0 H TRP A 19 5.776 0.992 2.432 1.00 0.00 H new ATOM 0 HA TRP A 19 5.258 3.855 1.949 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.200 1.474 0.390 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.356 3.009 0.427 1.00 0.00 H new ATOM 0 HD1 TRP A 19 6.989 1.813 -0.416 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.862 3.181 -2.431 1.00 0.00 H new ATOM 0 HE3 TRP A 19 2.940 4.864 -1.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 6.910 5.276 -4.049 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 2.994 6.533 -2.868 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.952 6.732 -4.345 1.00 0.00 H new ATOM 243 N GLU A 20 2.963 3.661 3.097 1.00 0.00 N ATOM 244 CA GLU A 20 1.875 3.615 4.066 1.00 0.00 C ATOM 245 C GLU A 20 0.692 4.458 3.596 1.00 0.00 C ATOM 246 O GLU A 20 0.778 5.683 3.528 1.00 0.00 O ATOM 247 CB GLU A 20 2.356 4.109 5.431 1.00 0.00 C ATOM 248 CG GLU A 20 1.594 3.507 6.600 1.00 0.00 C ATOM 249 CD GLU A 20 2.436 3.409 7.857 1.00 0.00 C ATOM 250 OE1 GLU A 20 2.648 4.451 8.512 1.00 0.00 O ATOM 251 OE2 GLU A 20 2.884 2.291 8.186 1.00 0.00 O ATOM 0 H GLU A 20 3.009 4.523 2.554 1.00 0.00 H new ATOM 0 HA GLU A 20 1.548 2.579 4.157 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.415 3.875 5.540 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.263 5.194 5.468 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.712 4.113 6.805 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.241 2.513 6.325 1.00 0.00 H new ATOM 258 N MET A 21 -0.411 3.790 3.273 1.00 0.00 N ATOM 259 CA MET A 21 -1.611 4.478 2.810 1.00 0.00 C ATOM 260 C MET A 21 -2.500 4.870 3.985 1.00 0.00 C ATOM 261 O MET A 21 -2.988 4.012 4.721 1.00 0.00 O ATOM 262 CB MET A 21 -2.391 3.588 1.840 1.00 0.00 C ATOM 263 CG MET A 21 -3.590 4.280 1.212 1.00 0.00 C ATOM 264 SD MET A 21 -4.309 3.332 -0.143 1.00 0.00 S ATOM 265 CE MET A 21 -5.286 2.134 0.762 1.00 0.00 C ATOM 0 H MET A 21 -0.499 2.775 3.323 1.00 0.00 H new ATOM 0 HA MET A 21 -1.303 5.386 2.292 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.721 3.251 1.049 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.731 2.698 2.370 1.00 0.00 H new ATOM 0 HG2 MET A 21 -4.349 4.447 1.976 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.287 5.260 0.844 1.00 0.00 H new ATOM 0 HE1 MET A 21 -5.794 1.473 0.059 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.634 1.546 1.407 1.00 0.00 H new ATOM 0 HE3 MET A 21 -6.026 2.653 1.371 1.00 0.00 H new ATOM 275 N ALA A 22 -2.707 6.172 4.157 1.00 0.00 N ATOM 276 CA ALA A 22 -3.539 6.677 5.242 1.00 0.00 C ATOM 277 C ALA A 22 -4.384 7.859 4.780 1.00 0.00 C ATOM 278 O ALA A 22 -4.101 8.474 3.752 1.00 0.00 O ATOM 279 CB ALA A 22 -2.674 7.076 6.428 1.00 0.00 C ATOM 0 H ALA A 22 -2.310 6.896 3.558 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.214 5.879 5.551 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.308 7.451 7.231 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.117 6.208 6.781 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.975 7.855 6.123 1.00 0.00 H new ATOM 285 N TYR A 23 -5.424 8.171 5.546 1.00 0.00 N ATOM 286 CA TYR A 23 -6.313 9.278 5.214 1.00 0.00 C ATOM 287 C TYR A 23 -6.089 10.458 6.154 1.00 0.00 C ATOM 288 O TYR A 23 -5.863 10.280 7.352 1.00 0.00 O ATOM 289 CB TYR A 23 -7.773 8.825 5.284 1.00 0.00 C ATOM 290 CG TYR A 23 -8.067 7.597 4.452 1.00 0.00 C ATOM 291 CD1 TYR A 23 -7.456 6.381 4.735 1.00 0.00 C ATOM 292 CD2 TYR A 23 -8.953 7.653 3.384 1.00 0.00 C ATOM 293 CE1 TYR A 23 -7.721 5.256 3.978 1.00 0.00 C ATOM 294 CE2 TYR A 23 -9.225 6.532 2.623 1.00 0.00 C ATOM 295 CZ TYR A 23 -8.606 5.337 2.923 1.00 0.00 C ATOM 296 OH TYR A 23 -8.873 4.219 2.166 1.00 0.00 O ATOM 0 H TYR A 23 -5.672 7.673 6.401 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.087 9.600 4.197 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.032 8.620 6.323 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.414 9.641 4.951 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.763 6.314 5.560 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.437 8.588 3.144 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.238 4.319 4.211 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.919 6.592 1.798 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.518 4.446 1.464 1.00 0.00 H new ATOM 306 N THR A 24 -6.154 11.666 5.603 1.00 0.00 N ATOM 307 CA THR A 24 -5.958 12.877 6.391 1.00 0.00 C ATOM 308 C THR A 24 -7.122 13.103 7.349 1.00 0.00 C ATOM 309 O THR A 24 -8.081 12.333 7.367 1.00 0.00 O ATOM 310 CB THR A 24 -5.803 14.115 5.488 1.00 0.00 C ATOM 311 OG1 THR A 24 -7.061 14.446 4.890 1.00 0.00 O ATOM 312 CG2 THR A 24 -4.769 13.866 4.401 1.00 0.00 C ATOM 0 H THR A 24 -6.341 11.832 4.614 1.00 0.00 H new ATOM 0 HA THR A 24 -5.041 12.737 6.964 1.00 0.00 H new ATOM 0 HB THR A 24 -5.465 14.947 6.105 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.954 15.235 4.319 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.677 14.754 3.776 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.805 13.644 4.859 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.082 13.021 3.787 1.00 0.00 H new ATOM 320 N GLU A 25 -7.030 14.165 8.144 1.00 0.00 N ATOM 321 CA GLU A 25 -8.076 14.492 9.105 1.00 0.00 C ATOM 322 C GLU A 25 -9.432 14.609 8.415 1.00 0.00 C ATOM 323 O GLU A 25 -10.418 14.021 8.857 1.00 0.00 O ATOM 324 CB GLU A 25 -7.745 15.799 9.828 1.00 0.00 C ATOM 325 CG GLU A 25 -6.840 15.616 11.034 1.00 0.00 C ATOM 326 CD GLU A 25 -6.956 16.753 12.030 1.00 0.00 C ATOM 327 OE1 GLU A 25 -8.097 17.149 12.347 1.00 0.00 O ATOM 328 OE2 GLU A 25 -5.906 17.248 12.491 1.00 0.00 O ATOM 0 H GLU A 25 -6.242 14.813 8.141 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.128 13.684 9.835 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.266 16.482 9.126 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.673 16.272 10.149 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.088 14.677 11.530 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.806 15.536 10.699 1.00 0.00 H new ATOM 335 N ASN A 26 -9.472 15.374 7.329 1.00 0.00 N ATOM 336 CA ASN A 26 -10.707 15.569 6.577 1.00 0.00 C ATOM 337 C ASN A 26 -11.234 14.242 6.041 1.00 0.00 C ATOM 338 O ASN A 26 -12.439 13.994 6.043 1.00 0.00 O ATOM 339 CB ASN A 26 -10.475 16.543 5.420 1.00 0.00 C ATOM 340 CG ASN A 26 -10.491 17.991 5.871 1.00 0.00 C ATOM 341 OD1 ASN A 26 -11.550 18.554 6.152 1.00 0.00 O ATOM 342 ND2 ASN A 26 -9.314 18.601 5.943 1.00 0.00 N ATOM 0 H ASN A 26 -8.665 15.869 6.950 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.452 15.988 7.253 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.517 16.322 4.950 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -11.244 16.393 4.662 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.262 19.575 6.241 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.462 18.095 5.701 1.00 0.00 H new ATOM 349 N GLY A 27 -10.321 13.390 5.582 1.00 0.00 N ATOM 350 CA GLY A 27 -10.712 12.099 5.050 1.00 0.00 C ATOM 351 C GLY A 27 -10.134 11.839 3.673 1.00 0.00 C ATOM 352 O GLY A 27 -10.631 10.990 2.935 1.00 0.00 O ATOM 0 H GLY A 27 -9.317 13.572 5.570 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.384 11.314 5.732 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.799 12.044 5.000 1.00 0.00 H new ATOM 356 N GLU A 28 -9.082 12.575 3.327 1.00 0.00 N ATOM 357 CA GLU A 28 -8.438 12.421 2.028 1.00 0.00 C ATOM 358 C GLU A 28 -7.404 11.299 2.062 1.00 0.00 C ATOM 359 O GLU A 28 -6.442 11.349 2.829 1.00 0.00 O ATOM 360 CB GLU A 28 -7.770 13.732 1.606 1.00 0.00 C ATOM 361 CG GLU A 28 -8.659 14.951 1.781 1.00 0.00 C ATOM 362 CD GLU A 28 -8.339 16.054 0.790 1.00 0.00 C ATOM 363 OE1 GLU A 28 -7.172 16.496 0.753 1.00 0.00 O ATOM 364 OE2 GLU A 28 -9.255 16.474 0.053 1.00 0.00 O ATOM 0 H GLU A 28 -8.658 13.283 3.927 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.206 12.162 1.299 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.859 13.870 2.189 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.471 13.658 0.560 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.702 14.655 1.665 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.547 15.335 2.795 1.00 0.00 H new ATOM 371 N VAL A 29 -7.610 10.287 1.226 1.00 0.00 N ATOM 372 CA VAL A 29 -6.697 9.152 1.160 1.00 0.00 C ATOM 373 C VAL A 29 -5.410 9.524 0.431 1.00 0.00 C ATOM 374 O VAL A 29 -5.444 10.027 -0.692 1.00 0.00 O ATOM 375 CB VAL A 29 -7.346 7.949 0.450 1.00 0.00 C ATOM 376 CG1 VAL A 29 -7.450 8.204 -1.046 1.00 0.00 C ATOM 377 CG2 VAL A 29 -6.559 6.678 0.729 1.00 0.00 C ATOM 0 H VAL A 29 -8.401 10.230 0.585 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.463 8.875 2.188 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.354 7.818 0.843 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.911 7.343 -1.531 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.060 9.090 -1.223 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.453 8.362 -1.458 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.032 5.838 0.220 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.538 6.795 0.365 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.542 6.489 1.802 1.00 0.00 H new ATOM 387 N TYR A 30 -4.277 9.273 1.078 1.00 0.00 N ATOM 388 CA TYR A 30 -2.978 9.583 0.492 1.00 0.00 C ATOM 389 C TYR A 30 -2.004 8.425 0.684 1.00 0.00 C ATOM 390 O TYR A 30 -2.265 7.499 1.453 1.00 0.00 O ATOM 391 CB TYR A 30 -2.405 10.856 1.117 1.00 0.00 C ATOM 392 CG TYR A 30 -2.208 10.760 2.613 1.00 0.00 C ATOM 393 CD1 TYR A 30 -3.261 10.993 3.489 1.00 0.00 C ATOM 394 CD2 TYR A 30 -0.968 10.435 3.151 1.00 0.00 C ATOM 395 CE1 TYR A 30 -3.085 10.908 4.857 1.00 0.00 C ATOM 396 CE2 TYR A 30 -0.784 10.346 4.517 1.00 0.00 C ATOM 397 CZ TYR A 30 -1.845 10.583 5.366 1.00 0.00 C ATOM 398 OH TYR A 30 -1.666 10.496 6.728 1.00 0.00 O ATOM 0 H TYR A 30 -4.232 8.856 2.008 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.118 9.742 -0.577 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.448 11.083 0.647 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.073 11.690 0.900 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.234 11.245 3.094 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.135 10.249 2.490 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.914 11.095 5.524 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.186 10.092 4.918 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.735 10.257 6.921 1.00 0.00 H new ATOM 408 N PHE A 31 -0.879 8.484 -0.021 1.00 0.00 N ATOM 409 CA PHE A 31 0.136 7.441 0.070 1.00 0.00 C ATOM 410 C PHE A 31 1.456 8.010 0.584 1.00 0.00 C ATOM 411 O PHE A 31 2.016 8.935 -0.004 1.00 0.00 O ATOM 412 CB PHE A 31 0.348 6.785 -1.296 1.00 0.00 C ATOM 413 CG PHE A 31 -0.824 5.967 -1.756 1.00 0.00 C ATOM 414 CD1 PHE A 31 -1.884 6.563 -2.421 1.00 0.00 C ATOM 415 CD2 PHE A 31 -0.867 4.602 -1.525 1.00 0.00 C ATOM 416 CE1 PHE A 31 -2.964 5.813 -2.845 1.00 0.00 C ATOM 417 CE2 PHE A 31 -1.944 3.846 -1.947 1.00 0.00 C ATOM 418 CZ PHE A 31 -2.994 4.452 -2.609 1.00 0.00 C ATOM 0 H PHE A 31 -0.647 9.243 -0.662 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.215 6.688 0.776 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.552 7.560 -2.035 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.231 6.147 -1.251 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.865 7.626 -2.610 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.049 4.123 -1.009 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.784 6.290 -3.361 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.965 2.783 -1.759 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.836 3.863 -2.941 1.00 0.00 H new ATOM 428 N ILE A 32 1.946 7.449 1.685 1.00 0.00 N ATOM 429 CA ILE A 32 3.199 7.899 2.278 1.00 0.00 C ATOM 430 C ILE A 32 4.381 7.104 1.735 1.00 0.00 C ATOM 431 O ILE A 32 4.435 5.882 1.870 1.00 0.00 O ATOM 432 CB ILE A 32 3.173 7.775 3.813 1.00 0.00 C ATOM 433 CG1 ILE A 32 2.438 8.967 4.430 1.00 0.00 C ATOM 434 CG2 ILE A 32 4.589 7.677 4.360 1.00 0.00 C ATOM 435 CD1 ILE A 32 3.336 10.153 4.706 1.00 0.00 C ATOM 0 H ILE A 32 1.494 6.682 2.184 1.00 0.00 H new ATOM 0 HA ILE A 32 3.316 8.949 2.009 1.00 0.00 H new ATOM 0 HB ILE A 32 2.637 6.864 4.081 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.637 9.276 3.759 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.969 8.652 5.362 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.554 7.590 5.446 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.081 6.799 3.941 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.148 8.572 4.085 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.748 10.961 5.143 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.123 9.860 5.401 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.785 10.494 3.773 1.00 0.00 H new ATOM 447 N ASP A 33 5.328 7.806 1.122 1.00 0.00 N ATOM 448 CA ASP A 33 6.512 7.166 0.560 1.00 0.00 C ATOM 449 C ASP A 33 7.736 7.428 1.432 1.00 0.00 C ATOM 450 O ASP A 33 8.334 8.503 1.374 1.00 0.00 O ATOM 451 CB ASP A 33 6.765 7.671 -0.861 1.00 0.00 C ATOM 452 CG ASP A 33 8.055 7.129 -1.446 1.00 0.00 C ATOM 453 OD1 ASP A 33 9.082 7.143 -0.735 1.00 0.00 O ATOM 454 OD2 ASP A 33 8.037 6.691 -2.616 1.00 0.00 O ATOM 0 H ASP A 33 5.299 8.818 1.002 1.00 0.00 H new ATOM 0 HA ASP A 33 6.334 6.091 0.528 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.930 7.383 -1.500 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.801 8.760 -0.855 1.00 0.00 H new ATOM 459 N HIS A 34 8.103 6.439 2.241 1.00 0.00 N ATOM 460 CA HIS A 34 9.256 6.562 3.126 1.00 0.00 C ATOM 461 C HIS A 34 10.558 6.499 2.334 1.00 0.00 C ATOM 462 O HIS A 34 11.445 7.333 2.510 1.00 0.00 O ATOM 463 CB HIS A 34 9.234 5.458 4.183 1.00 0.00 C ATOM 464 CG HIS A 34 8.035 5.510 5.079 1.00 0.00 C ATOM 465 ND1 HIS A 34 8.099 5.903 6.400 1.00 0.00 N ATOM 466 CD2 HIS A 34 6.736 5.218 4.837 1.00 0.00 C ATOM 467 CE1 HIS A 34 6.891 5.848 6.932 1.00 0.00 C ATOM 468 NE2 HIS A 34 6.046 5.436 6.004 1.00 0.00 N ATOM 0 H HIS A 34 7.619 5.543 2.302 1.00 0.00 H new ATOM 0 HA HIS A 34 9.200 7.531 3.622 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.263 4.489 3.685 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.135 5.531 4.791 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.320 4.877 3.901 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.638 6.097 7.952 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.043 5.302 6.133 1.00 0.00 H new ATOM 476 N ASN A 35 10.666 5.502 1.461 1.00 0.00 N ATOM 477 CA ASN A 35 11.861 5.330 0.642 1.00 0.00 C ATOM 478 C ASN A 35 12.426 6.680 0.212 1.00 0.00 C ATOM 479 O ASN A 35 13.635 6.834 0.041 1.00 0.00 O ATOM 480 CB ASN A 35 11.541 4.481 -0.591 1.00 0.00 C ATOM 481 CG ASN A 35 10.279 4.939 -1.296 1.00 0.00 C ATOM 482 OD1 ASN A 35 10.339 5.658 -2.294 1.00 0.00 O ATOM 483 ND2 ASN A 35 9.129 4.524 -0.779 1.00 0.00 N ATOM 0 H ASN A 35 9.941 4.802 1.303 1.00 0.00 H new ATOM 0 HA ASN A 35 12.612 4.818 1.243 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.379 4.525 -1.287 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.429 3.439 -0.292 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.247 4.800 -1.210 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.128 3.929 0.049 1.00 0.00 H new ATOM 490 N THR A 36 11.541 7.657 0.038 1.00 0.00 N ATOM 491 CA THR A 36 11.950 8.994 -0.373 1.00 0.00 C ATOM 492 C THR A 36 11.382 10.055 0.563 1.00 0.00 C ATOM 493 O THR A 36 11.686 11.241 0.431 1.00 0.00 O ATOM 494 CB THR A 36 11.499 9.302 -1.814 1.00 0.00 C ATOM 495 OG1 THR A 36 10.080 9.143 -1.927 1.00 0.00 O ATOM 496 CG2 THR A 36 12.198 8.386 -2.807 1.00 0.00 C ATOM 0 H THR A 36 10.536 7.547 0.175 1.00 0.00 H new ATOM 0 HA THR A 36 13.039 9.019 -0.328 1.00 0.00 H new ATOM 0 HB THR A 36 11.768 10.333 -2.044 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.746 8.631 -1.161 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.864 8.622 -3.817 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.276 8.530 -2.738 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.956 7.348 -2.578 1.00 0.00 H new ATOM 504 N LYS A 37 10.556 9.621 1.509 1.00 0.00 N ATOM 505 CA LYS A 37 9.946 10.533 2.469 1.00 0.00 C ATOM 506 C LYS A 37 9.093 11.580 1.760 1.00 0.00 C ATOM 507 O LYS A 37 9.174 12.771 2.062 1.00 0.00 O ATOM 508 CB LYS A 37 11.026 11.221 3.307 1.00 0.00 C ATOM 509 CG LYS A 37 11.736 10.287 4.271 1.00 0.00 C ATOM 510 CD LYS A 37 10.909 10.044 5.523 1.00 0.00 C ATOM 511 CE LYS A 37 11.718 9.331 6.595 1.00 0.00 C ATOM 512 NZ LYS A 37 11.090 9.458 7.940 1.00 0.00 N ATOM 0 H LYS A 37 10.294 8.643 1.631 1.00 0.00 H new ATOM 0 HA LYS A 37 9.301 9.950 3.126 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.762 11.668 2.639 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.572 12.035 3.872 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.937 9.337 3.777 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.700 10.713 4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.547 10.996 5.912 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.032 9.448 5.271 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.813 8.276 6.337 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.726 9.744 6.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.671 8.959 8.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.022 10.463 8.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.138 9.041 7.919 1.00 0.00 H new ATOM 526 N THR A 38 8.274 11.128 0.815 1.00 0.00 N ATOM 527 CA THR A 38 7.406 12.026 0.063 1.00 0.00 C ATOM 528 C THR A 38 5.949 11.589 0.158 1.00 0.00 C ATOM 529 O THR A 38 5.654 10.422 0.420 1.00 0.00 O ATOM 530 CB THR A 38 7.815 12.090 -1.421 1.00 0.00 C ATOM 531 OG1 THR A 38 9.225 11.878 -1.550 1.00 0.00 O ATOM 532 CG2 THR A 38 7.441 13.435 -2.027 1.00 0.00 C ATOM 0 H THR A 38 8.194 10.146 0.552 1.00 0.00 H new ATOM 0 HA THR A 38 7.515 13.016 0.506 1.00 0.00 H new ATOM 0 HB THR A 38 7.280 11.306 -1.957 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.402 10.922 -1.671 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.739 13.457 -3.075 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.363 13.580 -1.953 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.952 14.232 -1.487 1.00 0.00 H new ATOM 540 N THR A 39 5.037 12.533 -0.055 1.00 0.00 N ATOM 541 CA THR A 39 3.610 12.246 0.007 1.00 0.00 C ATOM 542 C THR A 39 2.941 12.489 -1.341 1.00 0.00 C ATOM 543 O THR A 39 3.193 13.499 -1.997 1.00 0.00 O ATOM 544 CB THR A 39 2.910 13.106 1.076 1.00 0.00 C ATOM 545 OG1 THR A 39 3.501 14.409 1.121 1.00 0.00 O ATOM 546 CG2 THR A 39 3.009 12.451 2.446 1.00 0.00 C ATOM 0 H THR A 39 5.262 13.504 -0.272 1.00 0.00 H new ATOM 0 HA THR A 39 3.511 11.194 0.275 1.00 0.00 H new ATOM 0 HB THR A 39 1.857 13.195 0.808 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.049 14.950 1.802 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.508 13.076 3.185 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.532 11.471 2.416 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.058 12.336 2.719 1.00 0.00 H new ATOM 554 N SER A 40 2.087 11.555 -1.749 1.00 0.00 N ATOM 555 CA SER A 40 1.384 11.667 -3.022 1.00 0.00 C ATOM 556 C SER A 40 -0.107 11.392 -2.845 1.00 0.00 C ATOM 557 O SER A 40 -0.521 10.759 -1.873 1.00 0.00 O ATOM 558 CB SER A 40 1.976 10.693 -4.043 1.00 0.00 C ATOM 559 OG SER A 40 1.797 11.170 -5.365 1.00 0.00 O ATOM 0 H SER A 40 1.866 10.713 -1.217 1.00 0.00 H new ATOM 0 HA SER A 40 1.507 12.686 -3.389 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.039 10.554 -3.844 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.501 9.717 -3.937 1.00 0.00 H new ATOM 0 HG SER A 40 2.185 10.531 -5.999 1.00 0.00 H new ATOM 565 N TRP A 41 -0.906 11.872 -3.790 1.00 0.00 N ATOM 566 CA TRP A 41 -2.351 11.678 -3.740 1.00 0.00 C ATOM 567 C TRP A 41 -2.751 10.380 -4.432 1.00 0.00 C ATOM 568 O TRP A 41 -3.736 9.743 -4.057 1.00 0.00 O ATOM 569 CB TRP A 41 -3.068 12.861 -4.393 1.00 0.00 C ATOM 570 CG TRP A 41 -3.037 14.107 -3.561 1.00 0.00 C ATOM 571 CD1 TRP A 41 -2.461 15.300 -3.893 1.00 0.00 C ATOM 572 CD2 TRP A 41 -3.603 14.283 -2.258 1.00 0.00 C ATOM 573 NE1 TRP A 41 -2.635 16.207 -2.875 1.00 0.00 N ATOM 574 CE2 TRP A 41 -3.334 15.607 -1.861 1.00 0.00 C ATOM 575 CE3 TRP A 41 -4.313 13.450 -1.388 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -3.749 16.115 -0.633 1.00 0.00 C ATOM 577 CZ3 TRP A 41 -4.725 13.956 -0.170 1.00 0.00 C ATOM 578 CH2 TRP A 41 -4.443 15.278 0.199 1.00 0.00 C ATOM 0 H TRP A 41 -0.579 12.398 -4.600 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.648 11.615 -2.693 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.608 13.067 -5.360 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -4.105 12.587 -4.585 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.944 15.501 -4.820 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.299 17.170 -2.875 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.535 12.430 -1.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -3.531 17.133 -0.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.274 13.321 0.510 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.779 15.644 1.158 1.00 0.00 H new ATOM 589 N LEU A 42 -1.982 9.993 -5.444 1.00 0.00 N ATOM 590 CA LEU A 42 -2.257 8.770 -6.189 1.00 0.00 C ATOM 591 C LEU A 42 -1.418 7.610 -5.661 1.00 0.00 C ATOM 592 O LEU A 42 -0.579 7.790 -4.778 1.00 0.00 O ATOM 593 CB LEU A 42 -1.974 8.982 -7.678 1.00 0.00 C ATOM 594 CG LEU A 42 -2.941 9.906 -8.419 1.00 0.00 C ATOM 595 CD1 LEU A 42 -2.357 10.324 -9.760 1.00 0.00 C ATOM 596 CD2 LEU A 42 -4.288 9.225 -8.612 1.00 0.00 C ATOM 0 H LEU A 42 -1.163 10.509 -5.767 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.310 8.522 -6.057 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.966 9.384 -7.782 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.982 8.010 -8.171 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.092 10.801 -7.816 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.059 10.981 -10.273 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.417 10.852 -9.599 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.176 9.439 -10.370 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.963 9.898 -9.141 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.155 8.313 -9.194 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.712 8.976 -7.639 1.00 0.00 H new ATOM 608 N ASP A 43 -1.649 6.422 -6.208 1.00 0.00 N ATOM 609 CA ASP A 43 -0.913 5.234 -5.794 1.00 0.00 C ATOM 610 C ASP A 43 0.293 4.999 -6.699 1.00 0.00 C ATOM 611 O ASP A 43 0.250 5.239 -7.906 1.00 0.00 O ATOM 612 CB ASP A 43 -1.828 4.008 -5.815 1.00 0.00 C ATOM 613 CG ASP A 43 -1.074 2.728 -6.117 1.00 0.00 C ATOM 614 OD1 ASP A 43 -0.904 2.407 -7.312 1.00 0.00 O ATOM 615 OD2 ASP A 43 -0.653 2.047 -5.158 1.00 0.00 O ATOM 0 H ASP A 43 -2.340 6.256 -6.939 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.556 5.394 -4.777 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.326 3.914 -4.850 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.607 4.153 -6.563 1.00 0.00 H new