USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 234 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 Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.0231 F(o=-0.7,f=-0.023) USER MOD Single : A 17 THR OG1 : rot -32:sc= 0.559 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -152:sc= -0.262 (180deg=-1.62) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 7 -7.970 -15.952 3.753 1.00 71.24 N ATOM 124 CA TRP A 7 -8.345 -14.846 4.625 1.00 52.14 C ATOM 125 C TRP A 7 -7.258 -14.573 5.657 1.00 65.11 C ATOM 126 O TRP A 7 -6.951 -13.421 5.961 1.00 73.02 O ATOM 127 CB TRP A 7 -9.669 -15.150 5.328 1.00 24.14 C ATOM 128 CG TRP A 7 -10.848 -15.146 4.403 1.00 61.41 C ATOM 129 CD1 TRP A 7 -11.780 -16.134 4.260 1.00 33.24 C ATOM 130 CD2 TRP A 7 -11.219 -14.107 3.491 1.00 1.10 C ATOM 131 NE1 TRP A 7 -12.708 -15.772 3.315 1.00 51.51 N ATOM 132 CE2 TRP A 7 -12.388 -14.532 2.829 1.00 41.41 C ATOM 133 CE3 TRP A 7 -10.680 -12.858 3.172 1.00 4.12 C ATOM 134 CZ2 TRP A 7 -13.022 -13.752 1.866 1.00 53.30 C ATOM 135 CZ3 TRP A 7 -11.311 -12.085 2.217 1.00 52.43 C ATOM 136 CH2 TRP A 7 -12.473 -12.533 1.573 1.00 41.11 C ATOM 0 HA TRP A 7 -8.465 -13.955 4.009 1.00 52.14 H new ATOM 0 HB2 TRP A 7 -9.600 -16.124 5.812 1.00 24.14 H new ATOM 0 HB3 TRP A 7 -9.831 -14.414 6.115 1.00 24.14 H new ATOM 0 HD1 TRP A 7 -11.786 -17.064 4.810 1.00 33.24 H new ATOM 0 HE1 TRP A 7 -13.506 -16.335 3.022 1.00 51.51 H new ATOM 0 HE3 TRP A 7 -9.786 -12.503 3.663 1.00 4.12 H new ATOM 0 HZ2 TRP A 7 -13.916 -14.097 1.367 1.00 53.30 H new ATOM 0 HZ3 TRP A 7 -10.902 -11.119 1.962 1.00 52.43 H new ATOM 0 HH2 TRP A 7 -12.944 -11.904 0.832 1.00 41.11 H new ATOM 147 N ALA A 8 -6.675 -15.642 6.193 1.00 14.53 N ATOM 148 CA ALA A 8 -5.619 -15.516 7.190 1.00 31.41 C ATOM 149 C ALA A 8 -4.393 -14.821 6.608 1.00 55.35 C ATOM 150 O ALA A 8 -3.812 -13.936 7.236 1.00 22.25 O ATOM 151 CB ALA A 8 -5.242 -16.886 7.735 1.00 74.54 C ATOM 0 H ALA A 8 -6.917 -16.604 5.953 1.00 14.53 H new ATOM 0 HA ALA A 8 -5.997 -14.903 8.008 1.00 31.41 H new ATOM 0 HB1 ALA A 8 -4.452 -16.777 8.478 1.00 74.54 H new ATOM 0 HB2 ALA A 8 -6.115 -17.346 8.198 1.00 74.54 H new ATOM 0 HB3 ALA A 8 -4.888 -17.517 6.920 1.00 74.54 H new ATOM 157 N SER A 9 -4.006 -15.226 5.402 1.00 33.51 N ATOM 158 CA SER A 9 -2.846 -14.644 4.737 1.00 63.23 C ATOM 159 C SER A 9 -3.093 -13.178 4.399 1.00 3.43 C ATOM 160 O SER A 9 -2.155 -12.385 4.300 1.00 50.12 O ATOM 161 CB SER A 9 -2.518 -15.425 3.463 1.00 71.24 C ATOM 162 OG SER A 9 -1.753 -16.581 3.755 1.00 73.31 O ATOM 0 H SER A 9 -4.478 -15.954 4.866 1.00 33.51 H new ATOM 0 HA SER A 9 -1.998 -14.703 5.420 1.00 63.23 H new ATOM 0 HB2 SER A 9 -3.442 -15.714 2.962 1.00 71.24 H new ATOM 0 HB3 SER A 9 -1.967 -14.786 2.773 1.00 71.24 H new ATOM 0 HG SER A 9 -1.558 -17.063 2.924 1.00 73.31 H new ATOM 168 N LEU A 10 -4.360 -12.822 4.223 1.00 73.34 N ATOM 169 CA LEU A 10 -4.733 -11.450 3.896 1.00 22.13 C ATOM 170 C LEU A 10 -4.148 -10.472 4.908 1.00 0.25 C ATOM 171 O LEU A 10 -3.864 -9.319 4.581 1.00 33.40 O ATOM 172 CB LEU A 10 -6.255 -11.310 3.855 1.00 72.41 C ATOM 173 CG LEU A 10 -6.798 -10.097 3.098 1.00 10.45 C ATOM 174 CD1 LEU A 10 -8.255 -10.310 2.721 1.00 34.02 C ATOM 175 CD2 LEU A 10 -6.641 -8.834 3.934 1.00 64.24 C ATOM 0 H LEU A 10 -5.148 -13.465 4.301 1.00 73.34 H new ATOM 0 HA LEU A 10 -4.327 -11.213 2.913 1.00 22.13 H new ATOM 0 HB2 LEU A 10 -6.671 -12.211 3.403 1.00 72.41 H new ATOM 0 HB3 LEU A 10 -6.624 -11.268 4.880 1.00 72.41 H new ATOM 0 HG LEU A 10 -6.221 -9.977 2.181 1.00 10.45 H new ATOM 0 HD11 LEU A 10 -8.623 -9.436 2.183 1.00 34.02 H new ATOM 0 HD12 LEU A 10 -8.341 -11.191 2.085 1.00 34.02 H new ATOM 0 HD13 LEU A 10 -8.847 -10.456 3.624 1.00 34.02 H new ATOM 0 HD21 LEU A 10 -7.032 -7.980 3.381 1.00 64.24 H new ATOM 0 HD22 LEU A 10 -7.192 -8.945 4.868 1.00 64.24 H new ATOM 0 HD23 LEU A 10 -5.586 -8.671 4.153 1.00 64.24 H new ATOM 187 N TRP A 11 -3.969 -10.938 6.140 1.00 52.44 N ATOM 188 CA TRP A 11 -3.416 -10.104 7.200 1.00 3.02 C ATOM 189 C TRP A 11 -1.916 -9.905 7.010 1.00 52.25 C ATOM 190 O TRP A 11 -1.370 -8.859 7.357 1.00 12.13 O ATOM 191 CB TRP A 11 -3.690 -10.733 8.567 1.00 0.04 C ATOM 192 CG TRP A 11 -5.044 -11.364 8.670 1.00 74.53 C ATOM 193 CD1 TRP A 11 -5.357 -12.538 9.295 1.00 2.41 C ATOM 194 CD2 TRP A 11 -6.269 -10.858 8.127 1.00 34.21 C ATOM 195 NE1 TRP A 11 -6.702 -12.791 9.175 1.00 3.23 N ATOM 196 CE2 TRP A 11 -7.284 -11.775 8.463 1.00 21.23 C ATOM 197 CE3 TRP A 11 -6.608 -9.719 7.392 1.00 21.25 C ATOM 198 CZ2 TRP A 11 -8.612 -11.587 8.089 1.00 31.02 C ATOM 199 CZ3 TRP A 11 -7.926 -9.533 7.021 1.00 25.41 C ATOM 200 CH2 TRP A 11 -8.915 -10.463 7.370 1.00 1.32 C ATOM 0 H TRP A 11 -4.199 -11.889 6.428 1.00 52.44 H new ATOM 0 HA TRP A 11 -3.902 -9.129 7.152 1.00 3.02 H new ATOM 0 HB2 TRP A 11 -2.929 -11.487 8.771 1.00 0.04 H new ATOM 0 HB3 TRP A 11 -3.595 -9.967 9.337 1.00 0.04 H new ATOM 0 HD1 TRP A 11 -4.651 -13.174 9.808 1.00 2.41 H new ATOM 0 HE1 TRP A 11 -7.188 -13.603 9.554 1.00 3.23 H new ATOM 0 HE3 TRP A 11 -5.853 -8.997 7.119 1.00 21.25 H new ATOM 0 HZ2 TRP A 11 -9.375 -12.303 8.357 1.00 31.02 H new ATOM 0 HZ3 TRP A 11 -8.199 -8.656 6.452 1.00 25.41 H new ATOM 0 HH2 TRP A 11 -9.936 -10.289 7.065 1.00 1.32 H new ATOM 211 N ASN A 12 -1.255 -10.915 6.454 1.00 23.22 N ATOM 212 CA ASN A 12 0.183 -10.851 6.218 1.00 35.42 C ATOM 213 C ASN A 12 0.485 -10.183 4.879 1.00 34.53 C ATOM 214 O ASN A 12 1.570 -9.641 4.676 1.00 4.25 O ATOM 215 CB ASN A 12 0.789 -12.255 6.249 1.00 64.45 C ATOM 216 CG ASN A 12 0.742 -12.876 7.631 1.00 43.41 C ATOM 217 OD1 ASN A 12 -0.463 -13.160 8.111 1.00 61.34 O flip ATOM 218 ND2 ASN A 12 1.777 -13.096 8.261 1.00 21.20 N flip ATOM 0 H ASN A 12 -1.692 -11.788 6.158 1.00 23.22 H new ATOM 0 HA ASN A 12 0.630 -10.252 7.012 1.00 35.42 H new ATOM 0 HB2 ASN A 12 0.252 -12.895 5.548 1.00 64.45 H new ATOM 0 HB3 ASN A 12 1.824 -12.208 5.910 1.00 64.45 H new ATOM 0 HD21 ASN A 12 2.682 -12.862 7.853 1.00 21.20 H new ATOM 0 HD22 ASN A 12 1.729 -13.513 9.191 1.00 21.20 H new ATOM 225 N TRP A 13 -0.484 -10.226 3.971 1.00 25.45 N ATOM 226 CA TRP A 13 -0.321 -9.625 2.652 1.00 34.15 C ATOM 227 C TRP A 13 -0.672 -8.142 2.684 1.00 32.21 C ATOM 228 O TRP A 13 0.146 -7.293 2.328 1.00 70.01 O ATOM 229 CB TRP A 13 -1.199 -10.348 1.629 1.00 12.03 C ATOM 230 CG TRP A 13 -1.252 -9.658 0.300 1.00 50.10 C ATOM 231 CD1 TRP A 13 -0.194 -9.356 -0.509 1.00 64.23 C ATOM 232 CD2 TRP A 13 -2.422 -9.183 -0.373 1.00 54.31 C ATOM 233 NE1 TRP A 13 -0.636 -8.721 -1.645 1.00 33.31 N ATOM 234 CE2 TRP A 13 -2.000 -8.603 -1.586 1.00 21.32 C ATOM 235 CE3 TRP A 13 -3.786 -9.191 -0.071 1.00 54.43 C ATOM 236 CZ2 TRP A 13 -2.893 -8.040 -2.493 1.00 14.45 C ATOM 237 CZ3 TRP A 13 -4.672 -8.630 -0.972 1.00 0.33 C ATOM 238 CH2 TRP A 13 -4.223 -8.061 -2.171 1.00 31.33 C ATOM 0 H TRP A 13 -1.389 -10.670 4.124 1.00 25.45 H new ATOM 0 HA TRP A 13 0.724 -9.726 2.359 1.00 34.15 H new ATOM 0 HB2 TRP A 13 -0.823 -11.361 1.490 1.00 12.03 H new ATOM 0 HB3 TRP A 13 -2.210 -10.435 2.026 1.00 12.03 H new ATOM 0 HD1 TRP A 13 0.839 -9.583 -0.288 1.00 64.23 H new ATOM 0 HE1 TRP A 13 -0.045 -8.391 -2.408 1.00 33.31 H new ATOM 0 HE3 TRP A 13 -4.142 -9.628 0.850 1.00 54.43 H new ATOM 0 HZ2 TRP A 13 -2.549 -7.602 -3.418 1.00 14.45 H new ATOM 0 HZ3 TRP A 13 -5.728 -8.630 -0.748 1.00 0.33 H new ATOM 0 HH2 TRP A 13 -4.940 -7.631 -2.854 1.00 31.33 H new ATOM 249 N PHE A 14 -1.892 -7.835 3.113 1.00 64.25 N ATOM 250 CA PHE A 14 -2.351 -6.454 3.190 1.00 42.43 C ATOM 251 C PHE A 14 -1.408 -5.615 4.049 1.00 40.42 C ATOM 252 O PHE A 14 -1.305 -4.401 3.873 1.00 53.03 O ATOM 253 CB PHE A 14 -3.768 -6.395 3.762 1.00 13.03 C ATOM 254 CG PHE A 14 -4.277 -4.996 3.963 1.00 44.24 C ATOM 255 CD1 PHE A 14 -4.819 -4.283 2.906 1.00 65.32 C ATOM 256 CD2 PHE A 14 -4.214 -4.394 5.210 1.00 42.34 C ATOM 257 CE1 PHE A 14 -5.286 -2.995 3.088 1.00 61.02 C ATOM 258 CE2 PHE A 14 -4.680 -3.106 5.398 1.00 73.12 C ATOM 259 CZ PHE A 14 -5.218 -2.407 4.335 1.00 20.05 C ATOM 0 H PHE A 14 -2.581 -8.525 3.413 1.00 64.25 H new ATOM 0 HA PHE A 14 -2.358 -6.043 2.180 1.00 42.43 H new ATOM 0 HB2 PHE A 14 -4.444 -6.926 3.092 1.00 13.03 H new ATOM 0 HB3 PHE A 14 -3.788 -6.921 4.717 1.00 13.03 H new ATOM 0 HD1 PHE A 14 -4.877 -4.739 1.929 1.00 65.32 H new ATOM 0 HD2 PHE A 14 -3.796 -4.937 6.044 1.00 42.34 H new ATOM 0 HE1 PHE A 14 -5.704 -2.449 2.255 1.00 61.02 H new ATOM 0 HE2 PHE A 14 -4.623 -2.647 6.374 1.00 73.12 H new ATOM 0 HZ PHE A 14 -5.585 -1.402 4.479 1.00 20.05 H new ATOM 269 N ASP A 15 -0.723 -6.272 4.978 1.00 12.23 N ATOM 270 CA ASP A 15 0.211 -5.588 5.865 1.00 34.33 C ATOM 271 C ASP A 15 1.243 -4.800 5.065 1.00 60.54 C ATOM 272 O ASP A 15 1.703 -3.744 5.497 1.00 5.45 O ATOM 273 CB ASP A 15 0.915 -6.596 6.774 1.00 33.15 C ATOM 274 CG ASP A 15 0.613 -6.362 8.242 1.00 33.40 C ATOM 275 OD1 ASP A 15 0.984 -5.289 8.760 1.00 3.23 O ATOM 276 OD2 ASP A 15 0.004 -7.252 8.871 1.00 23.25 O ATOM 0 H ASP A 15 -0.797 -7.277 5.137 1.00 12.23 H new ATOM 0 HA ASP A 15 -0.356 -4.889 6.480 1.00 34.33 H new ATOM 0 HB2 ASP A 15 0.608 -7.605 6.499 1.00 33.15 H new ATOM 0 HB3 ASP A 15 1.991 -6.536 6.613 1.00 33.15 H new ATOM 281 N ILE A 16 1.601 -5.321 3.896 1.00 21.03 N ATOM 282 CA ILE A 16 2.579 -4.666 3.035 1.00 33.44 C ATOM 283 C ILE A 16 1.925 -3.576 2.193 1.00 20.30 C ATOM 284 O ILE A 16 2.583 -2.625 1.769 1.00 41.02 O ATOM 285 CB ILE A 16 3.272 -5.676 2.102 1.00 14.30 C ATOM 286 CG1 ILE A 16 3.892 -6.814 2.915 1.00 11.31 C ATOM 287 CG2 ILE A 16 4.332 -4.978 1.262 1.00 30.32 C ATOM 288 CD1 ILE A 16 4.460 -7.927 2.062 1.00 12.53 C ATOM 0 H ILE A 16 1.229 -6.194 3.523 1.00 21.03 H new ATOM 0 HA ILE A 16 3.327 -4.217 3.689 1.00 33.44 H new ATOM 0 HB ILE A 16 2.525 -6.101 1.431 1.00 14.30 H new ATOM 0 HG12 ILE A 16 4.684 -6.410 3.545 1.00 11.31 H new ATOM 0 HG13 ILE A 16 3.135 -7.228 3.581 1.00 11.31 H new ATOM 0 HG21 ILE A 16 4.814 -5.704 0.607 1.00 30.32 H new ATOM 0 HG22 ILE A 16 3.864 -4.200 0.659 1.00 30.32 H new ATOM 0 HG23 ILE A 16 5.078 -4.529 1.917 1.00 30.32 H new ATOM 0 HD11 ILE A 16 4.883 -8.699 2.705 1.00 12.53 H new ATOM 0 HD12 ILE A 16 3.667 -8.358 1.451 1.00 12.53 H new ATOM 0 HD13 ILE A 16 5.240 -7.527 1.414 1.00 12.53 H new ATOM 300 N THR A 17 0.625 -3.719 1.954 1.00 70.43 N ATOM 301 CA THR A 17 -0.118 -2.747 1.162 1.00 22.12 C ATOM 302 C THR A 17 -0.599 -1.588 2.026 1.00 54.51 C ATOM 303 O THR A 17 -0.957 -0.528 1.515 1.00 75.12 O ATOM 304 CB THR A 17 -1.331 -3.396 0.471 1.00 55.13 C ATOM 305 OG1 THR A 17 -2.356 -3.669 1.434 1.00 72.03 O ATOM 306 CG2 THR A 17 -0.931 -4.686 -0.229 1.00 11.05 C ATOM 0 H THR A 17 0.065 -4.499 2.298 1.00 70.43 H new ATOM 0 HA THR A 17 0.565 -2.370 0.401 1.00 22.12 H new ATOM 0 HB THR A 17 -1.710 -2.699 -0.276 1.00 55.13 H new ATOM 0 HG1 THR A 17 -1.945 -3.880 2.298 1.00 72.03 H new ATOM 0 HG21 THR A 17 -1.805 -5.125 -0.709 1.00 11.05 H new ATOM 0 HG22 THR A 17 -0.173 -4.471 -0.982 1.00 11.05 H new ATOM 0 HG23 THR A 17 -0.528 -5.387 0.502 1.00 11.05 H new ATOM 314 N ASN A 18 -0.604 -1.796 3.339 1.00 61.04 N ATOM 315 CA ASN A 18 -1.041 -0.766 4.275 1.00 63.14 C ATOM 316 C ASN A 18 -0.316 0.550 4.012 1.00 0.33 C ATOM 317 O ASN A 18 -0.946 1.584 3.788 1.00 23.34 O ATOM 318 CB ASN A 18 -0.795 -1.219 5.715 1.00 30.45 C ATOM 319 CG ASN A 18 -1.113 -0.133 6.725 1.00 21.40 C ATOM 320 OD1 ASN A 18 -0.213 0.464 7.315 1.00 10.30 O ATOM 321 ND2 ASN A 18 -2.399 0.126 6.929 1.00 53.22 N ATOM 0 H ASN A 18 -0.310 -2.668 3.779 1.00 61.04 H new ATOM 0 HA ASN A 18 -2.109 -0.607 4.129 1.00 63.14 H new ATOM 0 HB2 ASN A 18 -1.405 -2.097 5.926 1.00 30.45 H new ATOM 0 HB3 ASN A 18 0.247 -1.520 5.825 1.00 30.45 H new ATOM 0 HD21 ASN A 18 -2.675 0.845 7.598 1.00 53.22 H new ATOM 0 HD22 ASN A 18 -3.111 -0.394 6.417 1.00 53.22 H new ATOM 328 N TRP A 19 1.011 0.504 4.042 1.00 12.31 N ATOM 329 CA TRP A 19 1.822 1.693 3.807 1.00 24.13 C ATOM 330 C TRP A 19 1.995 1.948 2.315 1.00 54.31 C ATOM 331 O TRP A 19 2.126 3.094 1.882 1.00 73.24 O ATOM 332 CB TRP A 19 3.192 1.541 4.473 1.00 54.52 C ATOM 333 CG TRP A 19 4.136 0.673 3.698 1.00 41.52 C ATOM 334 CD1 TRP A 19 3.953 -0.637 3.357 1.00 11.32 C ATOM 335 CD2 TRP A 19 5.410 1.054 3.168 1.00 45.13 C ATOM 336 NE1 TRP A 19 5.038 -1.093 2.648 1.00 31.24 N ATOM 337 CE2 TRP A 19 5.945 -0.076 2.518 1.00 40.54 C ATOM 338 CE3 TRP A 19 6.151 2.239 3.178 1.00 55.03 C ATOM 339 CZ2 TRP A 19 7.186 -0.052 1.886 1.00 33.12 C ATOM 340 CZ3 TRP A 19 7.382 2.260 2.551 1.00 71.51 C ATOM 341 CH2 TRP A 19 7.889 1.121 1.911 1.00 51.21 C ATOM 0 H TRP A 19 1.548 -0.343 4.227 1.00 12.31 H new ATOM 0 HA TRP A 19 1.305 2.547 4.245 1.00 24.13 H new ATOM 0 HB2 TRP A 19 3.638 2.528 4.600 1.00 54.52 H new ATOM 0 HB3 TRP A 19 3.059 1.121 5.470 1.00 54.52 H new ATOM 0 HD1 TRP A 19 3.084 -1.227 3.608 1.00 11.32 H new ATOM 0 HE1 TRP A 19 5.150 -2.037 2.278 1.00 31.24 H new ATOM 0 HE3 TRP A 19 5.768 3.123 3.667 1.00 55.03 H new ATOM 0 HZ2 TRP A 19 7.579 -0.929 1.393 1.00 33.12 H new ATOM 0 HZ3 TRP A 19 7.964 3.170 2.554 1.00 71.51 H new ATOM 0 HH2 TRP A 19 8.854 1.170 1.428 1.00 51.21 H new ATOM 352 N LEU A 20 1.994 0.875 1.532 1.00 51.25 N ATOM 353 CA LEU A 20 2.150 0.984 0.085 1.00 10.21 C ATOM 354 C LEU A 20 1.089 1.903 -0.510 1.00 11.10 C ATOM 355 O LEU A 20 1.286 2.488 -1.575 1.00 5.53 O ATOM 356 CB LEU A 20 2.063 -0.399 -0.562 1.00 24.51 C ATOM 357 CG LEU A 20 2.611 -0.510 -1.986 1.00 12.44 C ATOM 358 CD1 LEU A 20 4.131 -0.462 -1.980 1.00 32.15 C ATOM 359 CD2 LEU A 20 2.118 -1.788 -2.649 1.00 23.43 C ATOM 0 H LEU A 20 1.887 -0.080 1.874 1.00 51.25 H new ATOM 0 HA LEU A 20 3.131 1.413 -0.118 1.00 10.21 H new ATOM 0 HB2 LEU A 20 2.600 -1.108 0.069 1.00 24.51 H new ATOM 0 HB3 LEU A 20 1.018 -0.709 -0.571 1.00 24.51 H new ATOM 0 HG LEU A 20 2.245 0.340 -2.562 1.00 12.44 H new ATOM 0 HD11 LEU A 20 4.502 -0.542 -3.002 1.00 32.15 H new ATOM 0 HD12 LEU A 20 4.464 0.481 -1.547 1.00 32.15 H new ATOM 0 HD13 LEU A 20 4.519 -1.290 -1.387 1.00 32.15 H new ATOM 0 HD21 LEU A 20 2.518 -1.850 -3.661 1.00 23.43 H new ATOM 0 HD22 LEU A 20 2.454 -2.650 -2.073 1.00 23.43 H new ATOM 0 HD23 LEU A 20 1.029 -1.780 -2.689 1.00 23.43 H new ATOM 371 N TRP A 21 -0.035 2.027 0.185 1.00 14.13 N ATOM 372 CA TRP A 21 -1.128 2.878 -0.273 1.00 63.23 C ATOM 373 C TRP A 21 -0.672 4.327 -0.405 1.00 5.42 C ATOM 374 O TRP A 21 -1.052 5.025 -1.345 1.00 61.14 O ATOM 375 CB TRP A 21 -2.312 2.789 0.692 1.00 63.43 C ATOM 376 CG TRP A 21 -3.514 3.556 0.230 1.00 22.50 C ATOM 377 CD1 TRP A 21 -4.634 3.046 -0.361 1.00 65.22 C ATOM 378 CD2 TRP A 21 -3.714 4.971 0.320 1.00 23.12 C ATOM 379 NE1 TRP A 21 -5.519 4.058 -0.644 1.00 63.35 N ATOM 380 CE2 TRP A 21 -4.978 5.249 -0.235 1.00 33.04 C ATOM 381 CE3 TRP A 21 -2.950 6.029 0.818 1.00 63.05 C ATOM 382 CZ2 TRP A 21 -5.491 6.540 -0.307 1.00 15.35 C ATOM 383 CZ3 TRP A 21 -3.461 7.311 0.746 1.00 40.10 C ATOM 384 CH2 TRP A 21 -4.722 7.558 0.188 1.00 15.31 C ATOM 0 H TRP A 21 -0.214 1.549 1.068 1.00 14.13 H new ATOM 0 HA TRP A 21 -1.442 2.525 -1.255 1.00 63.23 H new ATOM 0 HB2 TRP A 21 -2.586 1.742 0.824 1.00 63.43 H new ATOM 0 HB3 TRP A 21 -2.004 3.163 1.669 1.00 63.43 H new ATOM 0 HD1 TRP A 21 -4.800 2.000 -0.575 1.00 65.22 H new ATOM 0 HE1 TRP A 21 -6.431 3.942 -1.087 1.00 63.35 H new ATOM 0 HE3 TRP A 21 -1.977 5.848 1.252 1.00 63.05 H new ATOM 0 HZ2 TRP A 21 -6.462 6.732 -0.738 1.00 15.35 H new ATOM 0 HZ3 TRP A 21 -2.878 8.137 1.126 1.00 40.10 H new ATOM 0 HH2 TRP A 21 -5.094 8.571 0.148 1.00 15.31 H new ATOM 395 N TYR A 22 0.147 4.773 0.542 1.00 72.14 N ATOM 396 CA TYR A 22 0.653 6.140 0.533 1.00 42.42 C ATOM 397 C TYR A 22 1.631 6.351 -0.619 1.00 62.42 C ATOM 398 O TYR A 22 1.647 7.408 -1.250 1.00 31.34 O ATOM 399 CB TYR A 22 1.337 6.462 1.862 1.00 11.43 C ATOM 400 CG TYR A 22 1.552 7.942 2.090 1.00 32.41 C ATOM 401 CD1 TYR A 22 0.550 8.861 1.807 1.00 74.35 C ATOM 402 CD2 TYR A 22 2.756 8.419 2.590 1.00 4.02 C ATOM 403 CE1 TYR A 22 0.742 10.213 2.013 1.00 20.00 C ATOM 404 CE2 TYR A 22 2.958 9.770 2.801 1.00 41.24 C ATOM 405 CZ TYR A 22 1.947 10.663 2.510 1.00 72.12 C ATOM 406 OH TYR A 22 2.142 12.009 2.718 1.00 40.42 O ATOM 0 H TYR A 22 0.474 4.207 1.325 1.00 72.14 H new ATOM 0 HA TYR A 22 -0.194 6.813 0.396 1.00 42.42 H new ATOM 0 HB2 TYR A 22 0.735 6.061 2.677 1.00 11.43 H new ATOM 0 HB3 TYR A 22 2.301 5.954 1.898 1.00 11.43 H new ATOM 0 HD1 TYR A 22 -0.396 8.512 1.419 1.00 74.35 H new ATOM 0 HD2 TYR A 22 3.549 7.722 2.818 1.00 4.02 H new ATOM 0 HE1 TYR A 22 -0.047 10.914 1.786 1.00 20.00 H new ATOM 0 HE2 TYR A 22 3.901 10.124 3.191 1.00 41.24 H new ATOM 0 HH TYR A 22 3.043 12.158 3.072 1.00 40.42 H new ATOM 416 N ILE A 23 2.446 5.336 -0.887 1.00 52.04 N ATOM 417 CA ILE A 23 3.427 5.407 -1.963 1.00 50.33 C ATOM 418 C ILE A 23 2.776 5.847 -3.271 1.00 10.35 C ATOM 419 O ILE A 23 3.230 6.793 -3.916 1.00 5.01 O ATOM 420 CB ILE A 23 4.124 4.052 -2.181 1.00 65.12 C ATOM 421 CG1 ILE A 23 5.233 3.853 -1.146 1.00 32.43 C ATOM 422 CG2 ILE A 23 4.688 3.966 -3.591 1.00 54.44 C ATOM 423 CD1 ILE A 23 4.721 3.728 0.272 1.00 33.10 C ATOM 0 H ILE A 23 2.446 4.455 -0.374 1.00 52.04 H new ATOM 0 HA ILE A 23 4.171 6.144 -1.663 1.00 50.33 H new ATOM 0 HB ILE A 23 3.388 3.258 -2.056 1.00 65.12 H new ATOM 0 HG12 ILE A 23 5.799 2.957 -1.400 1.00 32.43 H new ATOM 0 HG13 ILE A 23 5.925 4.693 -1.201 1.00 32.43 H new ATOM 0 HG21 ILE A 23 5.178 3.002 -3.729 1.00 54.44 H new ATOM 0 HG22 ILE A 23 3.878 4.069 -4.314 1.00 54.44 H new ATOM 0 HG23 ILE A 23 5.413 4.766 -3.742 1.00 54.44 H new ATOM 0 HD11 ILE A 23 5.562 3.589 0.952 1.00 33.10 H new ATOM 0 HD12 ILE A 23 4.180 4.634 0.545 1.00 33.10 H new ATOM 0 HD13 ILE A 23 4.052 2.871 0.343 1.00 33.10 H new ATOM 435 N LYS A 24 1.709 5.157 -3.656 1.00 72.20 N ATOM 436 CA LYS A 24 0.992 5.477 -4.885 1.00 0.12 C ATOM 437 C LYS A 24 0.593 6.949 -4.914 1.00 61.10 C ATOM 438 O LYS A 24 0.534 7.565 -5.979 1.00 13.02 O ATOM 439 CB LYS A 24 -0.253 4.596 -5.017 1.00 11.42 C ATOM 440 CG LYS A 24 -0.151 3.559 -6.121 1.00 43.44 C ATOM 441 CD LYS A 24 1.049 2.649 -5.921 1.00 24.12 C ATOM 442 CE LYS A 24 0.910 1.812 -4.658 1.00 13.11 C ATOM 443 NZ LYS A 24 1.214 0.377 -4.907 1.00 70.42 N ATOM 0 H LYS A 24 1.321 4.371 -3.134 1.00 72.20 H new ATOM 0 HA LYS A 24 1.657 5.283 -5.726 1.00 0.12 H new ATOM 0 HB2 LYS A 24 -0.431 4.088 -4.069 1.00 11.42 H new ATOM 0 HB3 LYS A 24 -1.119 5.231 -5.206 1.00 11.42 H new ATOM 0 HG2 LYS A 24 -1.062 2.961 -6.145 1.00 43.44 H new ATOM 0 HG3 LYS A 24 -0.072 4.060 -7.086 1.00 43.44 H new ATOM 0 HD2 LYS A 24 1.157 1.992 -6.784 1.00 24.12 H new ATOM 0 HD3 LYS A 24 1.957 3.250 -5.863 1.00 24.12 H new ATOM 0 HE2 LYS A 24 1.582 2.198 -3.891 1.00 13.11 H new ATOM 0 HE3 LYS A 24 -0.104 1.906 -4.270 1.00 13.11 H new ATOM 0 HZ1 LYS A 24 0.686 -0.212 -4.232 1.00 70.42 H new ATOM 0 HZ2 LYS A 24 0.935 0.126 -5.877 1.00 70.42 H new ATOM 0 HZ3 LYS A 24 2.234 0.212 -4.786 1.00 70.42 H new ATOM 457 N LEU A 25 0.321 7.507 -3.740 1.00 63.31 N ATOM 458 CA LEU A 25 -0.071 8.908 -3.632 1.00 20.13 C ATOM 459 C LEU A 25 1.140 9.825 -3.778 1.00 35.32 C ATOM 460 O LEU A 25 1.019 10.959 -4.241 1.00 2.51 O ATOM 461 CB LEU A 25 -0.759 9.162 -2.289 1.00 41.41 C ATOM 462 CG LEU A 25 -2.285 9.060 -2.287 1.00 41.21 C ATOM 463 CD1 LEU A 25 -2.896 10.183 -3.113 1.00 31.44 C ATOM 464 CD2 LEU A 25 -2.730 7.704 -2.815 1.00 24.12 C ATOM 0 H LEU A 25 0.365 7.011 -2.850 1.00 63.31 H new ATOM 0 HA LEU A 25 -0.770 9.129 -4.439 1.00 20.13 H new ATOM 0 HB2 LEU A 25 -0.366 8.451 -1.562 1.00 41.41 H new ATOM 0 HB3 LEU A 25 -0.481 10.158 -1.943 1.00 41.41 H new ATOM 0 HG LEU A 25 -2.635 9.160 -1.260 1.00 41.21 H new ATOM 0 HD11 LEU A 25 -3.982 10.094 -3.100 1.00 31.44 H new ATOM 0 HD12 LEU A 25 -2.605 11.145 -2.691 1.00 31.44 H new ATOM 0 HD13 LEU A 25 -2.538 10.115 -4.140 1.00 31.44 H new ATOM 0 HD21 LEU A 25 -3.819 7.650 -2.806 1.00 24.12 H new ATOM 0 HD22 LEU A 25 -2.368 7.574 -3.835 1.00 24.12 H new ATOM 0 HD23 LEU A 25 -2.322 6.916 -2.182 1.00 24.12 H new ATOM 476 N PHE A 26 2.305 9.325 -3.381 1.00 35.42 N ATOM 477 CA PHE A 26 3.538 10.099 -3.469 1.00 74.03 C ATOM 478 C PHE A 26 3.988 10.241 -4.920 1.00 4.43 C ATOM 479 O PHE A 26 4.562 11.260 -5.306 1.00 1.15 O ATOM 480 CB PHE A 26 4.642 9.434 -2.644 1.00 14.12 C ATOM 481 CG PHE A 26 6.002 10.029 -2.873 1.00 12.50 C ATOM 482 CD1 PHE A 26 6.176 11.404 -2.905 1.00 34.44 C ATOM 483 CD2 PHE A 26 7.107 9.214 -3.058 1.00 32.51 C ATOM 484 CE1 PHE A 26 7.426 11.953 -3.116 1.00 23.54 C ATOM 485 CE2 PHE A 26 8.360 9.758 -3.269 1.00 64.14 C ATOM 486 CZ PHE A 26 8.519 11.129 -3.297 1.00 63.14 C ATOM 0 H PHE A 26 2.422 8.388 -2.995 1.00 35.42 H new ATOM 0 HA PHE A 26 3.343 11.094 -3.068 1.00 74.03 H new ATOM 0 HB2 PHE A 26 4.392 9.514 -1.586 1.00 14.12 H new ATOM 0 HB3 PHE A 26 4.674 8.371 -2.884 1.00 14.12 H new ATOM 0 HD1 PHE A 26 5.325 12.053 -2.763 1.00 34.44 H new ATOM 0 HD2 PHE A 26 6.988 8.141 -3.037 1.00 32.51 H new ATOM 0 HE1 PHE A 26 7.548 13.026 -3.139 1.00 23.54 H new ATOM 0 HE2 PHE A 26 9.213 9.112 -3.412 1.00 64.14 H new ATOM 0 HZ PHE A 26 9.497 11.557 -3.460 1.00 63.14 H new ATOM 496 N ILE A 27 3.724 9.213 -5.719 1.00 51.41 N ATOM 497 CA ILE A 27 4.100 9.224 -7.127 1.00 23.14 C ATOM 498 C ILE A 27 3.387 10.342 -7.878 1.00 44.25 C ATOM 499 O ILE A 27 3.918 10.893 -8.843 1.00 71.10 O ATOM 500 CB ILE A 27 3.781 7.879 -7.806 1.00 74.42 C ATOM 501 CG1 ILE A 27 4.445 6.729 -7.047 1.00 22.42 C ATOM 502 CG2 ILE A 27 4.236 7.896 -9.257 1.00 52.53 C ATOM 503 CD1 ILE A 27 4.038 5.361 -7.545 1.00 71.44 C ATOM 0 H ILE A 27 3.251 8.362 -5.415 1.00 51.41 H new ATOM 0 HA ILE A 27 5.176 9.394 -7.164 1.00 23.14 H new ATOM 0 HB ILE A 27 2.702 7.727 -7.786 1.00 74.42 H new ATOM 0 HG12 ILE A 27 5.527 6.829 -7.127 1.00 22.42 H new ATOM 0 HG13 ILE A 27 4.195 6.811 -5.989 1.00 22.42 H new ATOM 0 HG21 ILE A 27 4.003 6.938 -9.723 1.00 52.53 H new ATOM 0 HG22 ILE A 27 3.720 8.694 -9.791 1.00 52.53 H new ATOM 0 HG23 ILE A 27 5.312 8.068 -9.299 1.00 52.53 H new ATOM 0 HD11 ILE A 27 4.548 4.595 -6.961 1.00 71.44 H new ATOM 0 HD12 ILE A 27 2.960 5.241 -7.439 1.00 71.44 H new ATOM 0 HD13 ILE A 27 4.313 5.259 -8.595 1.00 71.44 H new ATOM 515 N MET A 28 2.182 10.674 -7.429 1.00 53.44 N ATOM 516 CA MET A 28 1.396 11.730 -8.059 1.00 15.10 C ATOM 517 C MET A 28 1.763 13.095 -7.486 1.00 42.21 C ATOM 518 O MET A 28 2.082 14.024 -8.229 1.00 11.43 O ATOM 519 CB MET A 28 -0.099 11.469 -7.864 1.00 21.32 C ATOM 520 CG MET A 28 -0.547 10.106 -8.367 1.00 54.55 C ATOM 521 SD MET A 28 -2.306 10.059 -8.768 1.00 24.11 S ATOM 522 CE MET A 28 -3.026 10.071 -7.128 1.00 52.45 C ATOM 0 H MET A 28 1.728 10.228 -6.632 1.00 53.44 H new ATOM 0 HA MET A 28 1.622 11.729 -9.125 1.00 15.10 H new ATOM 0 HB2 MET A 28 -0.339 11.553 -6.804 1.00 21.32 H new ATOM 0 HB3 MET A 28 -0.666 12.243 -8.382 1.00 21.32 H new ATOM 0 HG2 MET A 28 0.031 9.841 -9.252 1.00 54.55 H new ATOM 0 HG3 MET A 28 -0.331 9.354 -7.609 1.00 54.55 H new ATOM 0 HE1 MET A 28 -4.113 10.045 -7.208 1.00 52.45 H new ATOM 0 HE2 MET A 28 -2.682 9.198 -6.573 1.00 52.45 H new ATOM 0 HE3 MET A 28 -2.722 10.977 -6.604 1.00 52.45 H new ATOM 532 N ILE A 29 1.717 13.209 -6.163 1.00 44.13 N ATOM 533 CA ILE A 29 2.046 14.461 -5.492 1.00 44.24 C ATOM 534 C ILE A 29 3.398 14.994 -5.956 1.00 21.41 C ATOM 535 O ILE A 29 3.552 16.188 -6.212 1.00 3.23 O ATOM 536 CB ILE A 29 2.071 14.290 -3.962 1.00 40.11 C ATOM 537 CG1 ILE A 29 0.706 13.817 -3.457 1.00 42.41 C ATOM 538 CG2 ILE A 29 2.468 15.597 -3.291 1.00 22.14 C ATOM 539 CD1 ILE A 29 0.783 13.002 -2.187 1.00 33.25 C ATOM 0 H ILE A 29 1.455 12.450 -5.534 1.00 44.13 H new ATOM 0 HA ILE A 29 1.266 15.176 -5.756 1.00 44.24 H new ATOM 0 HB ILE A 29 2.813 13.533 -3.707 1.00 40.11 H new ATOM 0 HG12 ILE A 29 0.070 14.685 -3.284 1.00 42.41 H new ATOM 0 HG13 ILE A 29 0.227 13.221 -4.234 1.00 42.41 H new ATOM 0 HG21 ILE A 29 2.482 15.461 -2.210 1.00 22.14 H new ATOM 0 HG22 ILE A 29 3.460 15.894 -3.632 1.00 22.14 H new ATOM 0 HG23 ILE A 29 1.747 16.373 -3.550 1.00 22.14 H new ATOM 0 HD11 ILE A 29 -0.221 12.700 -1.887 1.00 33.25 H new ATOM 0 HD12 ILE A 29 1.392 12.115 -2.360 1.00 33.25 H new ATOM 0 HD13 ILE A 29 1.233 13.602 -1.396 1.00 33.25 H new ATOM 551 N VAL A 30 4.375 14.099 -6.064 1.00 34.02 N ATOM 552 CA VAL A 30 5.714 14.479 -6.500 1.00 22.21 C ATOM 553 C VAL A 30 5.700 14.994 -7.935 1.00 32.12 C ATOM 554 O VAL A 30 6.529 15.818 -8.318 1.00 21.54 O ATOM 555 CB VAL A 30 6.693 13.293 -6.401 1.00 61.11 C ATOM 556 CG1 VAL A 30 6.325 12.212 -7.406 1.00 2.53 C ATOM 557 CG2 VAL A 30 8.124 13.765 -6.612 1.00 14.40 C ATOM 0 H VAL A 30 4.265 13.107 -5.856 1.00 34.02 H new ATOM 0 HA VAL A 30 6.050 15.275 -5.835 1.00 22.21 H new ATOM 0 HB VAL A 30 6.620 12.865 -5.401 1.00 61.11 H new ATOM 0 HG11 VAL A 30 7.027 11.383 -7.322 1.00 2.53 H new ATOM 0 HG12 VAL A 30 5.315 11.855 -7.203 1.00 2.53 H new ATOM 0 HG13 VAL A 30 6.368 12.623 -8.415 1.00 2.53 H new ATOM 0 HG21 VAL A 30 8.802 12.915 -6.539 1.00 14.40 H new ATOM 0 HG22 VAL A 30 8.216 14.218 -7.599 1.00 14.40 H new ATOM 0 HG23 VAL A 30 8.381 14.500 -5.850 1.00 14.40 H new ATOM 567 N GLY A 31 4.750 14.503 -8.725 1.00 32.33 N ATOM 568 CA GLY A 31 4.645 14.925 -10.109 1.00 34.03 C ATOM 569 C GLY A 31 4.158 16.354 -10.244 1.00 34.21 C ATOM 570 O GLY A 31 4.412 17.012 -11.253 1.00 14.33 O ATOM 0 H GLY A 31 4.051 13.821 -8.431 1.00 32.33 H new ATOM 0 HA2 GLY A 31 5.619 14.829 -10.590 1.00 34.03 H new ATOM 0 HA3 GLY A 31 3.962 14.260 -10.638 1.00 34.03 H new ATOM 574 N LYS A 32 3.454 16.836 -9.225 1.00 14.00 N ATOM 575 CA LYS A 32 2.928 18.196 -9.233 1.00 23.20 C ATOM 576 C LYS A 32 4.050 19.211 -9.432 1.00 73.32 C ATOM 577 O LYS A 32 4.074 19.938 -10.426 1.00 22.13 O ATOM 578 CB LYS A 32 2.190 18.487 -7.925 1.00 73.22 C ATOM 579 CG LYS A 32 1.013 17.559 -7.672 1.00 3.40 C ATOM 580 CD LYS A 32 -0.267 18.338 -7.419 1.00 43.04 C ATOM 581 CE LYS A 32 -1.429 17.412 -7.099 1.00 70.42 C ATOM 582 NZ LYS A 32 -2.744 18.073 -7.324 1.00 71.22 N ATOM 0 H LYS A 32 3.235 16.304 -8.383 1.00 14.00 H new ATOM 0 HA LYS A 32 2.229 18.284 -10.065 1.00 23.20 H new ATOM 0 HB2 LYS A 32 2.892 18.405 -7.095 1.00 73.22 H new ATOM 0 HB3 LYS A 32 1.833 19.517 -7.940 1.00 73.22 H new ATOM 0 HG2 LYS A 32 0.876 16.901 -8.530 1.00 3.40 H new ATOM 0 HG3 LYS A 32 1.228 16.922 -6.814 1.00 3.40 H new ATOM 0 HD2 LYS A 32 -0.115 19.031 -6.592 1.00 43.04 H new ATOM 0 HD3 LYS A 32 -0.509 18.937 -8.297 1.00 43.04 H new ATOM 0 HE2 LYS A 32 -1.362 16.518 -7.718 1.00 70.42 H new ATOM 0 HE3 LYS A 32 -1.359 17.087 -6.061 1.00 70.42 H new ATOM 0 HZ1 LYS A 32 -3.510 17.408 -7.094 1.00 71.22 H new ATOM 0 HZ2 LYS A 32 -2.819 18.912 -6.715 1.00 71.22 H new ATOM 0 HZ3 LYS A 32 -2.822 18.361 -8.320 1.00 71.22 H new