USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 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 : amide:sc= -0.334 X(o=-0.33,f=-0.78) USER MOD Single : A 17 THR OG1 : rot -27:sc= 0.154 USER MOD Single : A 18 ASN : amide:sc= -0.134 K(o=-0.13,f=-1.3!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc=-0.00903 (180deg=-0.00903) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 7 -7.736 -15.697 3.452 1.00 32.21 N ATOM 124 CA TRP A 7 -8.042 -14.944 4.663 1.00 14.43 C ATOM 125 C TRP A 7 -6.799 -14.781 5.532 1.00 34.23 C ATOM 126 O TRP A 7 -6.389 -13.663 5.841 1.00 14.13 O ATOM 127 CB TRP A 7 -9.147 -15.642 5.457 1.00 14.21 C ATOM 128 CG TRP A 7 -10.490 -15.572 4.794 1.00 23.42 C ATOM 129 CD1 TRP A 7 -11.323 -16.619 4.519 1.00 32.11 C ATOM 130 CD2 TRP A 7 -11.152 -14.395 4.320 1.00 11.03 C ATOM 131 NE1 TRP A 7 -12.464 -16.163 3.904 1.00 1.32 N ATOM 132 CE2 TRP A 7 -12.383 -14.802 3.771 1.00 13.00 C ATOM 133 CE3 TRP A 7 -10.825 -13.036 4.308 1.00 31.33 C ATOM 134 CZ2 TRP A 7 -13.285 -13.898 3.216 1.00 73.41 C ATOM 135 CZ3 TRP A 7 -11.721 -12.140 3.757 1.00 35.41 C ATOM 136 CH2 TRP A 7 -12.940 -12.575 3.217 1.00 5.53 C ATOM 0 HA TRP A 7 -8.388 -13.953 4.367 1.00 14.43 H new ATOM 0 HB2 TRP A 7 -8.875 -16.688 5.602 1.00 14.21 H new ATOM 0 HB3 TRP A 7 -9.214 -15.190 6.447 1.00 14.21 H new ATOM 0 HD1 TRP A 7 -11.115 -17.653 4.751 1.00 32.11 H new ATOM 0 HE1 TRP A 7 -13.244 -16.743 3.597 1.00 1.32 H new ATOM 0 HE3 TRP A 7 -9.889 -12.692 4.722 1.00 31.33 H new ATOM 0 HZ2 TRP A 7 -14.224 -14.230 2.799 1.00 73.41 H new ATOM 0 HZ3 TRP A 7 -11.479 -11.088 3.742 1.00 35.41 H new ATOM 0 HH2 TRP A 7 -13.620 -11.850 2.793 1.00 5.53 H new ATOM 147 N ALA A 8 -6.205 -15.904 5.923 1.00 11.11 N ATOM 148 CA ALA A 8 -5.008 -15.885 6.754 1.00 31.11 C ATOM 149 C ALA A 8 -3.918 -15.023 6.127 1.00 64.42 C ATOM 150 O ALA A 8 -3.224 -14.281 6.822 1.00 51.54 O ATOM 151 CB ALA A 8 -4.500 -17.301 6.979 1.00 4.25 C ATOM 0 H ALA A 8 -6.533 -16.838 5.677 1.00 11.11 H new ATOM 0 HA ALA A 8 -5.271 -15.448 7.717 1.00 31.11 H new ATOM 0 HB1 ALA A 8 -3.606 -17.272 7.601 1.00 4.25 H new ATOM 0 HB2 ALA A 8 -5.270 -17.889 7.478 1.00 4.25 H new ATOM 0 HB3 ALA A 8 -4.260 -17.758 6.019 1.00 4.25 H new ATOM 157 N SER A 9 -3.771 -15.127 4.810 1.00 73.14 N ATOM 158 CA SER A 9 -2.762 -14.360 4.091 1.00 62.14 C ATOM 159 C SER A 9 -3.125 -12.878 4.058 1.00 31.43 C ATOM 160 O SER A 9 -2.253 -12.015 3.959 1.00 24.42 O ATOM 161 CB SER A 9 -2.609 -14.891 2.663 1.00 12.45 C ATOM 162 OG SER A 9 -1.255 -15.186 2.371 1.00 72.23 O ATOM 0 H SER A 9 -4.338 -15.735 4.220 1.00 73.14 H new ATOM 0 HA SER A 9 -1.814 -14.472 4.617 1.00 62.14 H new ATOM 0 HB2 SER A 9 -3.215 -15.788 2.539 1.00 12.45 H new ATOM 0 HB3 SER A 9 -2.984 -14.152 1.955 1.00 12.45 H new ATOM 0 HG SER A 9 -1.184 -15.525 1.454 1.00 72.23 H new ATOM 168 N LEU A 10 -4.419 -12.592 4.144 1.00 72.43 N ATOM 169 CA LEU A 10 -4.901 -11.215 4.124 1.00 0.14 C ATOM 170 C LEU A 10 -4.209 -10.382 5.198 1.00 15.14 C ATOM 171 O LEU A 10 -4.043 -9.171 5.048 1.00 60.14 O ATOM 172 CB LEU A 10 -6.416 -11.182 4.333 1.00 54.42 C ATOM 173 CG LEU A 10 -7.125 -9.898 3.897 1.00 31.12 C ATOM 174 CD1 LEU A 10 -8.610 -10.152 3.691 1.00 32.34 C ATOM 175 CD2 LEU A 10 -6.907 -8.795 4.921 1.00 51.54 C ATOM 0 H LEU A 10 -5.153 -13.295 4.228 1.00 72.43 H new ATOM 0 HA LEU A 10 -4.666 -10.786 3.150 1.00 0.14 H new ATOM 0 HB2 LEU A 10 -6.856 -12.019 3.790 1.00 54.42 H new ATOM 0 HB3 LEU A 10 -6.621 -11.345 5.391 1.00 54.42 H new ATOM 0 HG LEU A 10 -6.698 -9.574 2.948 1.00 31.12 H new ATOM 0 HD11 LEU A 10 -9.098 -9.228 3.381 1.00 32.34 H new ATOM 0 HD12 LEU A 10 -8.746 -10.910 2.920 1.00 32.34 H new ATOM 0 HD13 LEU A 10 -9.052 -10.501 4.624 1.00 32.34 H new ATOM 0 HD21 LEU A 10 -7.418 -7.889 4.595 1.00 51.54 H new ATOM 0 HD22 LEU A 10 -7.306 -9.110 5.885 1.00 51.54 H new ATOM 0 HD23 LEU A 10 -5.840 -8.594 5.018 1.00 51.54 H new ATOM 187 N TRP A 11 -3.808 -11.038 6.281 1.00 54.20 N ATOM 188 CA TRP A 11 -3.132 -10.357 7.380 1.00 21.13 C ATOM 189 C TRP A 11 -1.694 -10.015 7.006 1.00 35.45 C ATOM 190 O TRP A 11 -1.153 -9.002 7.448 1.00 43.00 O ATOM 191 CB TRP A 11 -3.152 -11.230 8.636 1.00 0.42 C ATOM 192 CG TRP A 11 -4.439 -11.973 8.823 1.00 53.01 C ATOM 193 CD1 TRP A 11 -4.588 -13.255 9.269 1.00 53.14 C ATOM 194 CD2 TRP A 11 -5.759 -11.480 8.567 1.00 14.00 C ATOM 195 NE1 TRP A 11 -5.921 -13.588 9.305 1.00 20.40 N ATOM 196 CE2 TRP A 11 -6.660 -12.516 8.881 1.00 62.53 C ATOM 197 CE3 TRP A 11 -6.268 -10.262 8.105 1.00 63.42 C ATOM 198 CZ2 TRP A 11 -8.038 -12.371 8.745 1.00 52.12 C ATOM 199 CZ3 TRP A 11 -7.635 -10.120 7.971 1.00 14.11 C ATOM 200 CH2 TRP A 11 -8.508 -11.169 8.290 1.00 31.43 C ATOM 0 H TRP A 11 -3.939 -12.040 6.422 1.00 54.20 H new ATOM 0 HA TRP A 11 -3.665 -9.428 7.583 1.00 21.13 H new ATOM 0 HB2 TRP A 11 -2.332 -11.946 8.585 1.00 0.42 H new ATOM 0 HB3 TRP A 11 -2.973 -10.602 9.509 1.00 0.42 H new ATOM 0 HD1 TRP A 11 -3.778 -13.911 9.552 1.00 53.14 H new ATOM 0 HE1 TRP A 11 -6.299 -14.488 9.600 1.00 20.40 H new ATOM 0 HE3 TRP A 11 -5.604 -9.447 7.857 1.00 63.42 H new ATOM 0 HZ2 TRP A 11 -8.712 -13.178 8.990 1.00 52.12 H new ATOM 0 HZ3 TRP A 11 -8.039 -9.184 7.614 1.00 14.11 H new ATOM 0 HH2 TRP A 11 -9.572 -11.026 8.174 1.00 31.43 H new ATOM 211 N ASN A 12 -1.081 -10.867 6.191 1.00 41.35 N ATOM 212 CA ASN A 12 0.296 -10.653 5.757 1.00 12.02 C ATOM 213 C ASN A 12 0.346 -9.752 4.527 1.00 34.20 C ATOM 214 O ASN A 12 1.357 -9.102 4.263 1.00 64.22 O ATOM 215 CB ASN A 12 0.969 -11.992 5.451 1.00 21.32 C ATOM 216 CG ASN A 12 0.521 -13.094 6.392 1.00 42.12 C ATOM 217 OD1 ASN A 12 0.200 -14.201 5.961 1.00 34.32 O ATOM 218 ND2 ASN A 12 0.497 -12.793 7.686 1.00 40.24 N ATOM 0 H ASN A 12 -1.515 -11.711 5.818 1.00 41.35 H new ATOM 0 HA ASN A 12 0.834 -10.160 6.567 1.00 12.02 H new ATOM 0 HB2 ASN A 12 0.745 -12.282 4.424 1.00 21.32 H new ATOM 0 HB3 ASN A 12 2.051 -11.876 5.521 1.00 21.32 H new ATOM 0 HD21 ASN A 12 0.204 -13.493 8.367 1.00 40.24 H new ATOM 0 HD22 ASN A 12 0.772 -11.862 7.998 1.00 40.24 H new ATOM 225 N TRP A 13 -0.752 -9.720 3.780 1.00 41.32 N ATOM 226 CA TRP A 13 -0.833 -8.898 2.577 1.00 1.02 C ATOM 227 C TRP A 13 -1.259 -7.475 2.919 1.00 51.22 C ATOM 228 O TRP A 13 -0.590 -6.510 2.548 1.00 63.34 O ATOM 229 CB TRP A 13 -1.817 -9.513 1.581 1.00 41.42 C ATOM 230 CG TRP A 13 -2.115 -8.621 0.413 1.00 21.34 C ATOM 231 CD1 TRP A 13 -1.220 -8.137 -0.497 1.00 51.52 C ATOM 232 CD2 TRP A 13 -3.396 -8.107 0.034 1.00 43.44 C ATOM 233 NE1 TRP A 13 -1.867 -7.351 -1.421 1.00 31.21 N ATOM 234 CE2 TRP A 13 -3.203 -7.318 -1.118 1.00 1.31 C ATOM 235 CE3 TRP A 13 -4.687 -8.236 0.552 1.00 23.44 C ATOM 236 CZ2 TRP A 13 -4.253 -6.662 -1.756 1.00 25.40 C ATOM 237 CZ3 TRP A 13 -5.728 -7.585 -0.082 1.00 71.32 C ATOM 238 CH2 TRP A 13 -5.507 -6.808 -1.226 1.00 43.24 C ATOM 0 H TRP A 13 -1.597 -10.253 3.985 1.00 41.32 H new ATOM 0 HA TRP A 13 0.157 -8.862 2.123 1.00 1.02 H new ATOM 0 HB2 TRP A 13 -1.411 -10.456 1.215 1.00 41.42 H new ATOM 0 HB3 TRP A 13 -2.748 -9.746 2.098 1.00 41.42 H new ATOM 0 HD1 TRP A 13 -0.160 -8.341 -0.492 1.00 51.52 H new ATOM 0 HE1 TRP A 13 -1.425 -6.871 -2.205 1.00 31.21 H new ATOM 0 HE3 TRP A 13 -4.868 -8.834 1.433 1.00 23.44 H new ATOM 0 HZ2 TRP A 13 -4.084 -6.060 -2.637 1.00 25.40 H new ATOM 0 HZ3 TRP A 13 -6.730 -7.677 0.312 1.00 71.32 H new ATOM 0 HH2 TRP A 13 -6.342 -6.314 -1.700 1.00 43.24 H new ATOM 249 N PHE A 14 -2.376 -7.350 3.628 1.00 50.41 N ATOM 250 CA PHE A 14 -2.892 -6.043 4.019 1.00 3.22 C ATOM 251 C PHE A 14 -1.842 -5.255 4.798 1.00 42.52 C ATOM 252 O PHE A 14 -1.863 -4.024 4.819 1.00 35.23 O ATOM 253 CB PHE A 14 -4.157 -6.201 4.863 1.00 21.12 C ATOM 254 CG PHE A 14 -4.643 -4.913 5.464 1.00 43.30 C ATOM 255 CD1 PHE A 14 -5.158 -3.909 4.660 1.00 22.45 C ATOM 256 CD2 PHE A 14 -4.582 -4.706 6.833 1.00 53.55 C ATOM 257 CE1 PHE A 14 -5.606 -2.722 5.210 1.00 22.32 C ATOM 258 CE2 PHE A 14 -5.029 -3.522 7.388 1.00 34.13 C ATOM 259 CZ PHE A 14 -5.541 -2.528 6.576 1.00 24.31 C ATOM 0 H PHE A 14 -2.941 -8.138 3.944 1.00 50.41 H new ATOM 0 HA PHE A 14 -3.137 -5.491 3.112 1.00 3.22 H new ATOM 0 HB2 PHE A 14 -4.947 -6.624 4.243 1.00 21.12 H new ATOM 0 HB3 PHE A 14 -3.963 -6.915 5.663 1.00 21.12 H new ATOM 0 HD1 PHE A 14 -5.210 -4.055 3.591 1.00 22.45 H new ATOM 0 HD2 PHE A 14 -4.181 -5.478 7.473 1.00 53.55 H new ATOM 0 HE1 PHE A 14 -6.006 -1.948 4.572 1.00 22.32 H new ATOM 0 HE2 PHE A 14 -4.978 -3.374 8.457 1.00 34.13 H new ATOM 0 HZ PHE A 14 -5.889 -1.602 7.008 1.00 24.31 H new ATOM 269 N ASP A 15 -0.925 -5.974 5.435 1.00 1.34 N ATOM 270 CA ASP A 15 0.133 -5.343 6.216 1.00 45.33 C ATOM 271 C ASP A 15 1.211 -4.766 5.304 1.00 63.25 C ATOM 272 O ASP A 15 1.907 -3.819 5.670 1.00 2.21 O ATOM 273 CB ASP A 15 0.754 -6.353 7.183 1.00 41.34 C ATOM 274 CG ASP A 15 1.432 -5.684 8.362 1.00 1.10 C ATOM 275 OD1 ASP A 15 2.553 -5.162 8.184 1.00 11.50 O ATOM 276 OD2 ASP A 15 0.843 -5.682 9.464 1.00 45.22 O ATOM 0 H ASP A 15 -0.892 -6.993 5.426 1.00 1.34 H new ATOM 0 HA ASP A 15 -0.309 -4.527 6.788 1.00 45.33 H new ATOM 0 HB2 ASP A 15 -0.021 -7.027 7.548 1.00 41.34 H new ATOM 0 HB3 ASP A 15 1.481 -6.964 6.648 1.00 41.34 H new ATOM 281 N ILE A 16 1.345 -5.344 4.114 1.00 32.33 N ATOM 282 CA ILE A 16 2.337 -4.887 3.150 1.00 12.14 C ATOM 283 C ILE A 16 1.800 -3.730 2.315 1.00 73.22 C ATOM 284 O ILE A 16 2.540 -2.817 1.948 1.00 2.44 O ATOM 285 CB ILE A 16 2.773 -6.026 2.209 1.00 5.41 C ATOM 286 CG1 ILE A 16 3.358 -7.187 3.015 1.00 12.43 C ATOM 287 CG2 ILE A 16 3.786 -5.515 1.195 1.00 4.25 C ATOM 288 CD1 ILE A 16 3.370 -8.499 2.263 1.00 61.22 C ATOM 0 H ILE A 16 0.778 -6.130 3.795 1.00 32.33 H new ATOM 0 HA ILE A 16 3.201 -4.548 3.722 1.00 12.14 H new ATOM 0 HB ILE A 16 1.898 -6.388 1.670 1.00 5.41 H new ATOM 0 HG12 ILE A 16 4.377 -6.937 3.309 1.00 12.43 H new ATOM 0 HG13 ILE A 16 2.782 -7.309 3.932 1.00 12.43 H new ATOM 0 HG21 ILE A 16 4.085 -6.331 0.537 1.00 4.25 H new ATOM 0 HG22 ILE A 16 3.338 -4.717 0.603 1.00 4.25 H new ATOM 0 HG23 ILE A 16 4.662 -5.131 1.718 1.00 4.25 H new ATOM 0 HD11 ILE A 16 3.798 -9.277 2.895 1.00 61.22 H new ATOM 0 HD12 ILE A 16 2.350 -8.772 1.992 1.00 61.22 H new ATOM 0 HD13 ILE A 16 3.970 -8.395 1.359 1.00 61.22 H new ATOM 300 N THR A 17 0.505 -3.773 2.017 1.00 32.42 N ATOM 301 CA THR A 17 -0.132 -2.728 1.226 1.00 74.43 C ATOM 302 C THR A 17 -0.574 -1.564 2.104 1.00 1.44 C ATOM 303 O THR A 17 -0.850 -0.471 1.612 1.00 65.21 O ATOM 304 CB THR A 17 -1.355 -3.271 0.460 1.00 3.21 C ATOM 305 OG1 THR A 17 -1.827 -2.288 -0.468 1.00 1.21 O ATOM 306 CG2 THR A 17 -2.472 -3.646 1.422 1.00 72.02 C ATOM 0 H THR A 17 -0.123 -4.521 2.312 1.00 32.42 H new ATOM 0 HA THR A 17 0.611 -2.377 0.510 1.00 74.43 H new ATOM 0 HB THR A 17 -1.049 -4.165 -0.083 1.00 3.21 H new ATOM 0 HG1 THR A 17 -1.598 -1.393 -0.141 1.00 1.21 H new ATOM 0 HG21 THR A 17 -3.324 -4.027 0.859 1.00 72.02 H new ATOM 0 HG22 THR A 17 -2.118 -4.415 2.109 1.00 72.02 H new ATOM 0 HG23 THR A 17 -2.775 -2.766 1.989 1.00 72.02 H new ATOM 314 N ASN A 18 -0.637 -1.806 3.411 1.00 40.52 N ATOM 315 CA ASN A 18 -1.045 -0.775 4.359 1.00 22.24 C ATOM 316 C ASN A 18 -0.251 0.509 4.142 1.00 1.24 C ATOM 317 O ASN A 18 -0.824 1.576 3.927 1.00 15.02 O ATOM 318 CB ASN A 18 -0.853 -1.270 5.794 1.00 72.02 C ATOM 319 CG ASN A 18 -2.083 -1.044 6.653 1.00 2.32 C ATOM 320 OD1 ASN A 18 -2.923 -0.199 6.342 1.00 62.53 O ATOM 321 ND2 ASN A 18 -2.192 -1.798 7.740 1.00 50.24 N ATOM 0 H ASN A 18 -0.411 -2.705 3.836 1.00 40.52 H new ATOM 0 HA ASN A 18 -2.101 -0.560 4.193 1.00 22.24 H new ATOM 0 HB2 ASN A 18 -0.613 -2.333 5.780 1.00 72.02 H new ATOM 0 HB3 ASN A 18 -0.001 -0.757 6.241 1.00 72.02 H new ATOM 0 HD21 ASN A 18 -2.997 -1.690 8.357 1.00 50.24 H new ATOM 0 HD22 ASN A 18 -1.471 -2.486 7.958 1.00 50.24 H new ATOM 328 N TRP A 19 1.072 0.397 4.199 1.00 14.42 N ATOM 329 CA TRP A 19 1.945 1.550 4.009 1.00 63.42 C ATOM 330 C TRP A 19 2.147 1.840 2.526 1.00 1.22 C ATOM 331 O TRP A 19 2.322 2.992 2.127 1.00 61.22 O ATOM 332 CB TRP A 19 3.297 1.308 4.682 1.00 12.22 C ATOM 333 CG TRP A 19 4.196 0.399 3.900 1.00 42.40 C ATOM 334 CD1 TRP A 19 3.961 -0.905 3.575 1.00 23.01 C ATOM 335 CD2 TRP A 19 5.476 0.729 3.348 1.00 72.44 C ATOM 336 NE1 TRP A 19 5.017 -1.408 2.852 1.00 12.13 N ATOM 337 CE2 TRP A 19 5.958 -0.425 2.699 1.00 5.44 C ATOM 338 CE3 TRP A 19 6.259 1.886 3.335 1.00 14.14 C ATOM 339 CZ2 TRP A 19 7.189 -0.452 2.048 1.00 32.24 C ATOM 340 CZ3 TRP A 19 7.480 1.856 2.689 1.00 71.02 C ATOM 341 CH2 TRP A 19 7.935 0.694 2.052 1.00 50.42 C ATOM 0 H TRP A 19 1.563 -0.480 4.375 1.00 14.42 H new ATOM 0 HA TRP A 19 1.468 2.416 4.468 1.00 63.42 H new ATOM 0 HB2 TRP A 19 3.798 2.265 4.828 1.00 12.22 H new ATOM 0 HB3 TRP A 19 3.131 0.880 5.671 1.00 12.22 H new ATOM 0 HD1 TRP A 19 3.075 -1.461 3.846 1.00 23.01 H new ATOM 0 HE1 TRP A 19 5.088 -2.359 2.489 1.00 12.13 H new ATOM 0 HE3 TRP A 19 5.916 2.787 3.821 1.00 14.14 H new ATOM 0 HZ2 TRP A 19 7.542 -1.347 1.557 1.00 32.24 H new ATOM 0 HZ3 TRP A 19 8.095 2.744 2.675 1.00 71.02 H new ATOM 0 HH2 TRP A 19 8.894 0.704 1.554 1.00 50.42 H new ATOM 352 N LEU A 20 2.120 0.789 1.713 1.00 3.41 N ATOM 353 CA LEU A 20 2.301 0.933 0.272 1.00 34.25 C ATOM 354 C LEU A 20 1.219 1.827 -0.326 1.00 52.21 C ATOM 355 O LEU A 20 1.391 2.387 -1.409 1.00 3.15 O ATOM 356 CB LEU A 20 2.274 -0.439 -0.404 1.00 20.12 C ATOM 357 CG LEU A 20 3.490 -0.788 -1.262 1.00 31.30 C ATOM 358 CD1 LEU A 20 3.278 -2.115 -1.974 1.00 32.41 C ATOM 359 CD2 LEU A 20 3.770 0.319 -2.266 1.00 53.44 C ATOM 0 H LEU A 20 1.975 -0.171 2.026 1.00 3.41 H new ATOM 0 HA LEU A 20 3.270 1.400 0.097 1.00 34.25 H new ATOM 0 HB2 LEU A 20 2.169 -1.201 0.369 1.00 20.12 H new ATOM 0 HB3 LEU A 20 1.384 -0.496 -1.031 1.00 20.12 H new ATOM 0 HG LEU A 20 4.356 -0.885 -0.608 1.00 31.30 H new ATOM 0 HD11 LEU A 20 4.154 -2.347 -2.580 1.00 32.41 H new ATOM 0 HD12 LEU A 20 3.128 -2.904 -1.237 1.00 32.41 H new ATOM 0 HD13 LEU A 20 2.400 -2.047 -2.616 1.00 32.41 H new ATOM 0 HD21 LEU A 20 4.639 0.053 -2.868 1.00 53.44 H new ATOM 0 HD22 LEU A 20 2.904 0.448 -2.916 1.00 53.44 H new ATOM 0 HD23 LEU A 20 3.968 1.250 -1.735 1.00 53.44 H new ATOM 371 N TRP A 21 0.107 1.959 0.388 1.00 2.23 N ATOM 372 CA TRP A 21 -1.002 2.789 -0.072 1.00 21.54 C ATOM 373 C TRP A 21 -0.564 4.239 -0.238 1.00 43.43 C ATOM 374 O TRP A 21 -0.935 4.902 -1.207 1.00 74.21 O ATOM 375 CB TRP A 21 -2.170 2.706 0.914 1.00 64.34 C ATOM 376 CG TRP A 21 -3.387 3.450 0.454 1.00 22.24 C ATOM 377 CD1 TRP A 21 -4.509 2.914 -0.112 1.00 53.54 C ATOM 378 CD2 TRP A 21 -3.603 4.863 0.522 1.00 75.01 C ATOM 379 NE1 TRP A 21 -5.410 3.912 -0.401 1.00 33.54 N ATOM 380 CE2 TRP A 21 -4.879 5.116 -0.021 1.00 61.42 C ATOM 381 CE3 TRP A 21 -2.845 5.940 0.989 1.00 32.12 C ATOM 382 CZ2 TRP A 21 -5.409 6.400 -0.108 1.00 62.14 C ATOM 383 CZ3 TRP A 21 -3.373 7.213 0.901 1.00 52.43 C ATOM 384 CH2 TRP A 21 -4.645 7.435 0.357 1.00 72.13 C ATOM 0 H TRP A 21 -0.051 1.503 1.287 1.00 2.23 H new ATOM 0 HA TRP A 21 -1.326 2.414 -1.043 1.00 21.54 H new ATOM 0 HB2 TRP A 21 -2.430 1.659 1.071 1.00 64.34 H new ATOM 0 HB3 TRP A 21 -1.852 3.104 1.878 1.00 64.34 H new ATOM 0 HD1 TRP A 21 -4.665 1.863 -0.304 1.00 53.54 H new ATOM 0 HE1 TRP A 21 -6.326 3.777 -0.829 1.00 33.54 H new ATOM 0 HE3 TRP A 21 -1.864 5.780 1.411 1.00 32.12 H new ATOM 0 HZ2 TRP A 21 -6.389 6.573 -0.528 1.00 62.14 H new ATOM 0 HZ3 TRP A 21 -2.795 8.053 1.258 1.00 52.43 H new ATOM 0 HH2 TRP A 21 -5.030 8.443 0.304 1.00 72.13 H new ATOM 395 N TYR A 22 0.228 4.726 0.710 1.00 52.00 N ATOM 396 CA TYR A 22 0.715 6.100 0.668 1.00 35.10 C ATOM 397 C TYR A 22 1.680 6.301 -0.496 1.00 41.33 C ATOM 398 O TYR A 22 1.672 7.344 -1.151 1.00 33.13 O ATOM 399 CB TYR A 22 1.405 6.459 1.985 1.00 30.11 C ATOM 400 CG TYR A 22 0.933 7.767 2.580 1.00 72.52 C ATOM 401 CD1 TYR A 22 0.687 8.871 1.773 1.00 3.50 C ATOM 402 CD2 TYR A 22 0.731 7.896 3.948 1.00 14.42 C ATOM 403 CE1 TYR A 22 0.257 10.068 2.313 1.00 71.11 C ATOM 404 CE2 TYR A 22 0.299 9.089 4.497 1.00 42.35 C ATOM 405 CZ TYR A 22 0.063 10.172 3.674 1.00 21.44 C ATOM 406 OH TYR A 22 -0.367 11.362 4.216 1.00 65.42 O ATOM 0 H TYR A 22 0.547 4.190 1.517 1.00 52.00 H new ATOM 0 HA TYR A 22 -0.142 6.758 0.523 1.00 35.10 H new ATOM 0 HB2 TYR A 22 1.233 5.659 2.705 1.00 30.11 H new ATOM 0 HB3 TYR A 22 2.481 6.513 1.819 1.00 30.11 H new ATOM 0 HD1 TYR A 22 0.834 8.792 0.706 1.00 3.50 H new ATOM 0 HD2 TYR A 22 0.914 7.050 4.594 1.00 14.42 H new ATOM 0 HE1 TYR A 22 0.074 10.918 1.672 1.00 71.11 H new ATOM 0 HE2 TYR A 22 0.147 9.173 5.563 1.00 42.35 H new ATOM 0 HH TYR A 22 -0.454 11.266 5.187 1.00 65.42 H new ATOM 416 N ILE A 23 2.509 5.294 -0.749 1.00 62.01 N ATOM 417 CA ILE A 23 3.479 5.358 -1.836 1.00 2.53 C ATOM 418 C ILE A 23 2.810 5.754 -3.147 1.00 72.20 C ATOM 419 O ILE A 23 3.238 6.696 -3.816 1.00 14.04 O ATOM 420 CB ILE A 23 4.201 4.011 -2.027 1.00 34.04 C ATOM 421 CG1 ILE A 23 5.319 3.855 -0.994 1.00 42.21 C ATOM 422 CG2 ILE A 23 4.757 3.903 -3.438 1.00 35.11 C ATOM 423 CD1 ILE A 23 4.817 3.744 0.428 1.00 11.45 C ATOM 0 H ILE A 23 2.529 4.424 -0.216 1.00 62.01 H new ATOM 0 HA ILE A 23 4.211 6.117 -1.561 1.00 2.53 H new ATOM 0 HB ILE A 23 3.481 3.206 -1.879 1.00 34.04 H new ATOM 0 HG12 ILE A 23 5.903 2.967 -1.235 1.00 42.21 H new ATOM 0 HG13 ILE A 23 5.992 4.709 -1.067 1.00 42.21 H new ATOM 0 HG21 ILE A 23 5.264 2.946 -3.557 1.00 35.11 H new ATOM 0 HG22 ILE A 23 3.941 3.973 -4.157 1.00 35.11 H new ATOM 0 HG23 ILE A 23 5.465 4.713 -3.613 1.00 35.11 H new ATOM 0 HD11 ILE A 23 5.664 3.636 1.105 1.00 11.45 H new ATOM 0 HD12 ILE A 23 4.257 4.643 0.687 1.00 11.45 H new ATOM 0 HD13 ILE A 23 4.167 2.873 0.518 1.00 11.45 H new ATOM 435 N LYS A 24 1.757 5.030 -3.510 1.00 15.41 N ATOM 436 CA LYS A 24 1.025 5.306 -4.740 1.00 13.42 C ATOM 437 C LYS A 24 0.596 6.769 -4.801 1.00 62.21 C ATOM 438 O LYS A 24 0.507 7.356 -5.881 1.00 21.21 O ATOM 439 CB LYS A 24 -0.204 4.399 -4.842 1.00 31.24 C ATOM 440 CG LYS A 24 0.013 3.177 -5.717 1.00 45.00 C ATOM 441 CD LYS A 24 1.018 2.220 -5.099 1.00 44.15 C ATOM 442 CE LYS A 24 0.330 1.165 -4.246 1.00 64.41 C ATOM 443 NZ LYS A 24 0.463 -0.197 -4.835 1.00 24.12 N ATOM 0 H LYS A 24 1.391 4.247 -2.969 1.00 15.41 H new ATOM 0 HA LYS A 24 1.689 5.104 -5.581 1.00 13.42 H new ATOM 0 HB2 LYS A 24 -0.489 4.073 -3.842 1.00 31.24 H new ATOM 0 HB3 LYS A 24 -1.039 4.976 -5.239 1.00 31.24 H new ATOM 0 HG2 LYS A 24 -0.936 2.662 -5.867 1.00 45.00 H new ATOM 0 HG3 LYS A 24 0.364 3.490 -6.700 1.00 45.00 H new ATOM 0 HD2 LYS A 24 1.592 1.734 -5.888 1.00 44.15 H new ATOM 0 HD3 LYS A 24 1.726 2.779 -4.487 1.00 44.15 H new ATOM 0 HE2 LYS A 24 0.759 1.171 -3.244 1.00 64.41 H new ATOM 0 HE3 LYS A 24 -0.726 1.414 -4.142 1.00 64.41 H new ATOM 0 HZ1 LYS A 24 -0.019 -0.888 -4.225 1.00 24.12 H new ATOM 0 HZ2 LYS A 24 0.031 -0.210 -5.781 1.00 24.12 H new ATOM 0 HZ3 LYS A 24 1.470 -0.445 -4.911 1.00 24.12 H new ATOM 457 N LEU A 25 0.332 7.353 -3.637 1.00 64.04 N ATOM 458 CA LEU A 25 -0.086 8.748 -3.559 1.00 30.24 C ATOM 459 C LEU A 25 1.106 9.684 -3.726 1.00 31.23 C ATOM 460 O LEU A 25 0.968 10.800 -4.227 1.00 13.11 O ATOM 461 CB LEU A 25 -0.778 9.019 -2.222 1.00 33.54 C ATOM 462 CG LEU A 25 -2.300 8.871 -2.210 1.00 25.00 C ATOM 463 CD1 LEU A 25 -2.947 9.947 -3.069 1.00 61.42 C ATOM 464 CD2 LEU A 25 -2.704 7.485 -2.693 1.00 71.22 C ATOM 0 H LEU A 25 0.400 6.882 -2.735 1.00 64.04 H new ATOM 0 HA LEU A 25 -0.789 8.937 -4.370 1.00 30.24 H new ATOM 0 HB2 LEU A 25 -0.362 8.341 -1.477 1.00 33.54 H new ATOM 0 HB3 LEU A 25 -0.529 10.032 -1.906 1.00 33.54 H new ATOM 0 HG LEU A 25 -2.651 8.993 -1.185 1.00 25.00 H new ATOM 0 HD11 LEU A 25 -4.030 9.826 -3.049 1.00 61.42 H new ATOM 0 HD12 LEU A 25 -2.684 10.930 -2.679 1.00 61.42 H new ATOM 0 HD13 LEU A 25 -2.591 9.856 -4.095 1.00 61.42 H new ATOM 0 HD21 LEU A 25 -3.790 7.397 -2.678 1.00 71.22 H new ATOM 0 HD22 LEU A 25 -2.342 7.334 -3.710 1.00 71.22 H new ATOM 0 HD23 LEU A 25 -2.270 6.730 -2.037 1.00 71.22 H new ATOM 476 N PHE A 26 2.279 9.221 -3.305 1.00 31.14 N ATOM 477 CA PHE A 26 3.497 10.017 -3.409 1.00 22.50 C ATOM 478 C PHE A 26 3.936 10.150 -4.864 1.00 73.44 C ATOM 479 O PHE A 26 4.496 11.172 -5.263 1.00 52.12 O ATOM 480 CB PHE A 26 4.617 9.383 -2.583 1.00 3.41 C ATOM 481 CG PHE A 26 5.964 10.003 -2.823 1.00 41.10 C ATOM 482 CD1 PHE A 26 6.109 11.380 -2.867 1.00 1.41 C ATOM 483 CD2 PHE A 26 7.085 9.209 -3.004 1.00 42.31 C ATOM 484 CE1 PHE A 26 7.347 11.954 -3.089 1.00 54.02 C ATOM 485 CE2 PHE A 26 8.325 9.777 -3.226 1.00 21.12 C ATOM 486 CZ PHE A 26 8.456 11.151 -3.267 1.00 44.31 C ATOM 0 H PHE A 26 2.412 8.299 -2.889 1.00 31.14 H new ATOM 0 HA PHE A 26 3.286 11.013 -3.019 1.00 22.50 H new ATOM 0 HB2 PHE A 26 4.370 9.468 -1.525 1.00 3.41 H new ATOM 0 HB3 PHE A 26 4.670 8.319 -2.813 1.00 3.41 H new ATOM 0 HD1 PHE A 26 5.245 12.012 -2.726 1.00 1.41 H new ATOM 0 HD2 PHE A 26 6.989 8.134 -2.971 1.00 42.31 H new ATOM 0 HE1 PHE A 26 7.446 13.029 -3.123 1.00 54.02 H new ATOM 0 HE2 PHE A 26 9.191 9.147 -3.367 1.00 21.12 H new ATOM 0 HZ PHE A 26 9.425 11.597 -3.438 1.00 44.31 H new ATOM 496 N ILE A 27 3.679 9.111 -5.652 1.00 12.21 N ATOM 497 CA ILE A 27 4.047 9.111 -7.062 1.00 42.53 C ATOM 498 C ILE A 27 3.315 10.214 -7.821 1.00 33.53 C ATOM 499 O ILE A 27 3.828 10.753 -8.800 1.00 63.11 O ATOM 500 CB ILE A 27 3.740 7.756 -7.725 1.00 13.32 C ATOM 501 CG1 ILE A 27 4.420 6.621 -6.956 1.00 12.41 C ATOM 502 CG2 ILE A 27 4.190 7.763 -9.178 1.00 35.35 C ATOM 503 CD1 ILE A 27 4.000 5.243 -7.415 1.00 71.34 C ATOM 0 H ILE A 27 3.217 8.258 -5.337 1.00 12.21 H new ATOM 0 HA ILE A 27 5.121 9.292 -7.108 1.00 42.53 H new ATOM 0 HB ILE A 27 2.663 7.592 -7.700 1.00 13.32 H new ATOM 0 HG12 ILE A 27 5.500 6.717 -7.063 1.00 12.41 H new ATOM 0 HG13 ILE A 27 4.194 6.726 -5.895 1.00 12.41 H new ATOM 0 HG21 ILE A 27 3.966 6.798 -9.633 1.00 35.35 H new ATOM 0 HG22 ILE A 27 3.663 8.550 -9.718 1.00 35.35 H new ATOM 0 HG23 ILE A 27 5.263 7.946 -9.226 1.00 35.35 H new ATOM 0 HD11 ILE A 27 4.522 4.489 -6.826 1.00 71.34 H new ATOM 0 HD12 ILE A 27 2.924 5.127 -7.282 1.00 71.34 H new ATOM 0 HD13 ILE A 27 4.251 5.118 -8.468 1.00 71.34 H new ATOM 515 N MET A 28 2.113 10.543 -7.359 1.00 74.04 N ATOM 516 CA MET A 28 1.311 11.583 -7.993 1.00 53.31 C ATOM 517 C MET A 28 1.676 12.960 -7.446 1.00 53.14 C ATOM 518 O MET A 28 1.947 13.889 -8.208 1.00 34.21 O ATOM 519 CB MET A 28 -0.180 11.313 -7.773 1.00 43.21 C ATOM 520 CG MET A 28 -0.629 9.949 -8.269 1.00 24.33 C ATOM 521 SD MET A 28 -2.404 9.869 -8.574 1.00 15.40 S ATOM 522 CE MET A 28 -3.037 9.903 -6.899 1.00 13.53 C ATOM 0 H MET A 28 1.674 10.105 -6.549 1.00 74.04 H new ATOM 0 HA MET A 28 1.522 11.568 -9.062 1.00 53.31 H new ATOM 0 HB2 MET A 28 -0.403 11.395 -6.709 1.00 43.21 H new ATOM 0 HB3 MET A 28 -0.759 12.084 -8.281 1.00 43.21 H new ATOM 0 HG2 MET A 28 -0.095 9.708 -9.188 1.00 24.33 H new ATOM 0 HG3 MET A 28 -0.356 9.192 -7.534 1.00 24.33 H new ATOM 0 HE1 MET A 28 -4.126 9.860 -6.921 1.00 13.53 H new ATOM 0 HE2 MET A 28 -2.651 9.046 -6.347 1.00 13.53 H new ATOM 0 HE3 MET A 28 -2.720 10.824 -6.409 1.00 13.53 H new ATOM 532 N ILE A 29 1.680 13.084 -6.123 1.00 73.34 N ATOM 533 CA ILE A 29 2.013 14.347 -5.476 1.00 74.12 C ATOM 534 C ILE A 29 3.361 14.871 -5.954 1.00 3.31 C ATOM 535 O ILE A 29 3.541 16.075 -6.147 1.00 75.50 O ATOM 536 CB ILE A 29 2.044 14.203 -3.943 1.00 5.31 C ATOM 537 CG1 ILE A 29 0.681 13.743 -3.424 1.00 72.30 C ATOM 538 CG2 ILE A 29 2.447 15.520 -3.295 1.00 20.30 C ATOM 539 CD1 ILE A 29 0.768 12.861 -2.197 1.00 54.32 C ATOM 0 H ILE A 29 1.457 12.326 -5.479 1.00 73.34 H new ATOM 0 HA ILE A 29 1.233 15.057 -5.750 1.00 74.12 H new ATOM 0 HB ILE A 29 2.785 13.449 -3.679 1.00 5.31 H new ATOM 0 HG12 ILE A 29 0.076 14.619 -3.190 1.00 72.30 H new ATOM 0 HG13 ILE A 29 0.164 13.201 -4.216 1.00 72.30 H new ATOM 0 HG21 ILE A 29 2.464 15.402 -2.212 1.00 20.30 H new ATOM 0 HG22 ILE A 29 3.438 15.809 -3.644 1.00 20.30 H new ATOM 0 HG23 ILE A 29 1.727 16.293 -3.564 1.00 20.30 H new ATOM 0 HD11 ILE A 29 -0.236 12.573 -1.884 1.00 54.32 H new ATOM 0 HD12 ILE A 29 1.346 11.967 -2.432 1.00 54.32 H new ATOM 0 HD13 ILE A 29 1.256 13.407 -1.390 1.00 54.32 H new ATOM 551 N VAL A 30 4.311 13.960 -6.147 1.00 34.21 N ATOM 552 CA VAL A 30 5.643 14.329 -6.606 1.00 44.44 C ATOM 553 C VAL A 30 5.623 14.752 -8.071 1.00 14.33 C ATOM 554 O VAL A 30 6.424 15.583 -8.499 1.00 53.21 O ATOM 555 CB VAL A 30 6.640 13.167 -6.433 1.00 53.11 C ATOM 556 CG1 VAL A 30 6.294 12.023 -7.373 1.00 34.22 C ATOM 557 CG2 VAL A 30 8.064 13.647 -6.665 1.00 40.43 C ATOM 0 H VAL A 30 4.181 12.960 -5.992 1.00 34.21 H new ATOM 0 HA VAL A 30 5.966 15.170 -5.992 1.00 44.44 H new ATOM 0 HB VAL A 30 6.568 12.799 -5.409 1.00 53.11 H new ATOM 0 HG11 VAL A 30 7.009 11.211 -7.237 1.00 34.22 H new ATOM 0 HG12 VAL A 30 5.289 11.662 -7.153 1.00 34.22 H new ATOM 0 HG13 VAL A 30 6.336 12.374 -8.404 1.00 34.22 H new ATOM 0 HG21 VAL A 30 8.754 12.813 -6.539 1.00 40.43 H new ATOM 0 HG22 VAL A 30 8.154 14.043 -7.677 1.00 40.43 H new ATOM 0 HG23 VAL A 30 8.306 14.430 -5.946 1.00 40.43 H new ATOM 567 N GLY A 31 4.701 14.176 -8.835 1.00 31.54 N ATOM 568 CA GLY A 31 4.593 14.505 -10.244 1.00 54.11 C ATOM 569 C GLY A 31 4.084 15.914 -10.472 1.00 52.22 C ATOM 570 O GLY A 31 4.308 16.500 -11.532 1.00 63.31 O ATOM 0 H GLY A 31 4.026 13.487 -8.503 1.00 31.54 H new ATOM 0 HA2 GLY A 31 5.569 14.394 -10.716 1.00 54.11 H new ATOM 0 HA3 GLY A 31 3.922 13.796 -10.729 1.00 54.11 H new ATOM 574 N LYS A 32 3.395 16.462 -9.476 1.00 4.14 N ATOM 575 CA LYS A 32 2.853 17.812 -9.571 1.00 54.02 C ATOM 576 C LYS A 32 3.934 18.805 -9.986 1.00 12.04 C ATOM 577 O LYS A 32 3.685 19.717 -10.775 1.00 24.42 O ATOM 578 CB LYS A 32 2.243 18.235 -8.233 1.00 21.30 C ATOM 579 CG LYS A 32 1.137 17.313 -7.750 1.00 72.42 C ATOM 580 CD LYS A 32 -0.203 18.027 -7.702 1.00 2.45 C ATOM 581 CE LYS A 32 -0.541 18.482 -6.291 1.00 32.54 C ATOM 582 NZ LYS A 32 -1.447 19.664 -6.291 1.00 33.34 N ATOM 0 H LYS A 32 3.199 15.991 -8.593 1.00 4.14 H new ATOM 0 HA LYS A 32 2.074 17.810 -10.334 1.00 54.02 H new ATOM 0 HB2 LYS A 32 3.030 18.270 -7.480 1.00 21.30 H new ATOM 0 HB3 LYS A 32 1.846 19.246 -8.327 1.00 21.30 H new ATOM 0 HG2 LYS A 32 1.067 16.450 -8.412 1.00 72.42 H new ATOM 0 HG3 LYS A 32 1.385 16.935 -6.758 1.00 72.42 H new ATOM 0 HD2 LYS A 32 -0.181 18.889 -8.368 1.00 2.45 H new ATOM 0 HD3 LYS A 32 -0.985 17.361 -8.068 1.00 2.45 H new ATOM 0 HE2 LYS A 32 -1.013 17.663 -5.749 1.00 32.54 H new ATOM 0 HE3 LYS A 32 0.378 18.729 -5.759 1.00 32.54 H new ATOM 0 HZ1 LYS A 32 -1.653 19.943 -5.311 1.00 33.34 H new ATOM 0 HZ2 LYS A 32 -0.987 20.454 -6.786 1.00 33.34 H new ATOM 0 HZ3 LYS A 32 -2.334 19.421 -6.776 1.00 33.34 H new