USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 153 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -8.31! C(o=-13!,f=-8.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -3.64! C(o=-3.6!,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 14.023 0.269 -1.943 1.00 0.00 N ATOM 198 CA LYS A 13 12.895 -0.629 -1.743 1.00 0.00 C ATOM 199 C LYS A 13 11.780 0.097 -1.003 1.00 0.00 C ATOM 200 O LYS A 13 10.608 -0.268 -1.107 1.00 0.00 O ATOM 201 CB LYS A 13 13.331 -1.869 -0.959 1.00 0.00 C ATOM 202 CG LYS A 13 13.859 -2.990 -1.839 1.00 0.00 C ATOM 203 CD LYS A 13 12.812 -3.455 -2.838 1.00 0.00 C ATOM 204 CE LYS A 13 13.295 -4.660 -3.630 1.00 0.00 C ATOM 205 NZ LYS A 13 13.879 -4.265 -4.941 1.00 0.00 N ATOM 0 HA LYS A 13 12.525 -0.950 -2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 13 14.104 -1.584 -0.245 1.00 0.00 H new ATOM 0 HB3 LYS A 13 12.484 -2.240 -0.381 1.00 0.00 H new ATOM 0 HG2 LYS A 13 14.746 -2.648 -2.373 1.00 0.00 H new ATOM 0 HG3 LYS A 13 14.166 -3.829 -1.215 1.00 0.00 H new ATOM 0 HD2 LYS A 13 11.892 -3.709 -2.311 1.00 0.00 H new ATOM 0 HD3 LYS A 13 12.573 -2.641 -3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.041 -5.201 -3.048 1.00 0.00 H new ATOM 0 HE3 LYS A 13 12.462 -5.344 -3.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.196 -5.115 -5.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 13.160 -3.771 -5.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 14.690 -3.633 -4.784 1.00 0.00 H new ATOM 219 N ALA A 14 12.155 1.137 -0.263 1.00 0.00 N ATOM 220 CA ALA A 14 11.190 1.928 0.487 1.00 0.00 C ATOM 221 C ALA A 14 10.308 2.730 -0.459 1.00 0.00 C ATOM 222 O ALA A 14 9.081 2.656 -0.398 1.00 0.00 O ATOM 223 CB ALA A 14 11.905 2.854 1.459 1.00 0.00 C ATOM 0 H ALA A 14 13.121 1.450 -0.168 1.00 0.00 H new ATOM 0 HA ALA A 14 10.556 1.249 1.057 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.170 3.439 2.012 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.497 2.262 2.157 1.00 0.00 H new ATOM 0 HB3 ALA A 14 12.561 3.526 0.906 1.00 0.00 H new ATOM 229 N VAL A 15 10.948 3.488 -1.341 1.00 0.00 N ATOM 230 CA VAL A 15 10.230 4.301 -2.313 1.00 0.00 C ATOM 231 C VAL A 15 9.327 3.430 -3.177 1.00 0.00 C ATOM 232 O VAL A 15 8.223 3.832 -3.546 1.00 0.00 O ATOM 233 CB VAL A 15 11.198 5.081 -3.222 1.00 0.00 C ATOM 234 CG1 VAL A 15 10.444 6.115 -4.043 1.00 0.00 C ATOM 235 CG2 VAL A 15 12.292 5.741 -2.395 1.00 0.00 C ATOM 0 H VAL A 15 11.964 3.556 -1.403 1.00 0.00 H new ATOM 0 HA VAL A 15 9.625 5.014 -1.753 1.00 0.00 H new ATOM 0 HB VAL A 15 11.668 4.378 -3.910 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.145 6.656 -4.679 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.701 5.615 -4.665 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.945 6.816 -3.375 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.967 6.288 -3.054 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.842 6.432 -1.682 1.00 0.00 H new ATOM 0 HG23 VAL A 15 12.852 4.977 -1.856 1.00 0.00 H new ATOM 245 N GLY A 16 9.802 2.228 -3.488 1.00 0.00 N ATOM 246 CA GLY A 16 9.023 1.310 -4.297 1.00 0.00 C ATOM 247 C GLY A 16 7.797 0.809 -3.562 1.00 0.00 C ATOM 248 O GLY A 16 6.734 0.631 -4.158 1.00 0.00 O ATOM 0 H GLY A 16 10.712 1.874 -3.194 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.716 1.808 -5.217 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.645 0.463 -4.585 1.00 0.00 H new ATOM 252 N LYS A 17 7.946 0.589 -2.258 1.00 0.00 N ATOM 253 CA LYS A 17 6.844 0.116 -1.430 1.00 0.00 C ATOM 254 C LYS A 17 5.862 1.247 -1.156 1.00 0.00 C ATOM 255 O LYS A 17 4.658 1.023 -1.043 1.00 0.00 O ATOM 256 CB LYS A 17 7.374 -0.448 -0.111 1.00 0.00 C ATOM 257 CG LYS A 17 7.098 -1.931 0.075 1.00 0.00 C ATOM 258 CD LYS A 17 8.198 -2.601 0.881 1.00 0.00 C ATOM 259 CE LYS A 17 8.018 -4.109 0.926 1.00 0.00 C ATOM 260 NZ LYS A 17 8.632 -4.705 2.145 1.00 0.00 N ATOM 0 H LYS A 17 8.821 0.731 -1.753 1.00 0.00 H new ATOM 0 HA LYS A 17 6.324 -0.677 -1.968 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.450 -0.279 -0.060 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.925 0.102 0.716 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.141 -2.064 0.580 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.014 -2.412 -0.899 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.167 -2.362 0.443 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.200 -2.204 1.896 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.955 -4.349 0.901 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.467 -4.555 0.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.488 -5.735 2.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.651 -4.498 2.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.186 -4.299 2.992 1.00 0.00 H new ATOM 274 N GLY A 18 6.385 2.466 -1.061 1.00 0.00 N ATOM 275 CA GLY A 18 5.537 3.615 -0.815 1.00 0.00 C ATOM 276 C GLY A 18 4.550 3.830 -1.942 1.00 0.00 C ATOM 277 O GLY A 18 3.352 3.989 -1.709 1.00 0.00 O ATOM 0 H GLY A 18 7.379 2.677 -1.150 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.996 3.475 0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.155 4.505 -0.697 1.00 0.00 H new ATOM 281 N LEU A 19 5.056 3.818 -3.171 1.00 0.00 N ATOM 282 CA LEU A 19 4.214 3.995 -4.345 1.00 0.00 C ATOM 283 C LEU A 19 3.167 2.889 -4.406 1.00 0.00 C ATOM 284 O LEU A 19 1.970 3.147 -4.560 1.00 0.00 O ATOM 285 CB LEU A 19 5.073 3.990 -5.616 1.00 0.00 C ATOM 286 CG LEU A 19 4.434 3.329 -6.840 1.00 0.00 C ATOM 287 CD1 LEU A 19 4.754 4.115 -8.101 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.906 1.888 -6.971 1.00 0.00 C ATOM 0 H LEU A 19 6.046 3.687 -3.378 1.00 0.00 H new ATOM 0 HA LEU A 19 3.704 4.956 -4.275 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.322 5.020 -5.870 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.011 3.480 -5.398 1.00 0.00 H new ATOM 0 HG LEU A 19 3.352 3.327 -6.706 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.291 3.629 -8.960 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.367 5.129 -8.006 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.834 4.151 -8.243 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.443 1.432 -7.846 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.990 1.869 -7.083 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.623 1.330 -6.078 1.00 0.00 H new ATOM 300 N ARG A 20 3.626 1.652 -4.271 1.00 0.00 N ATOM 301 CA ARG A 20 2.726 0.513 -4.301 1.00 0.00 C ATOM 302 C ARG A 20 1.727 0.613 -3.161 1.00 0.00 C ATOM 303 O ARG A 20 0.573 0.204 -3.293 1.00 0.00 O ATOM 304 CB ARG A 20 3.502 -0.801 -4.209 1.00 0.00 C ATOM 305 CG ARG A 20 2.708 -2.002 -4.696 1.00 0.00 C ATOM 306 CD ARG A 20 2.074 -1.735 -6.052 1.00 0.00 C ATOM 307 NE ARG A 20 3.075 -1.409 -7.063 1.00 0.00 N ATOM 308 CZ ARG A 20 2.803 -1.271 -8.357 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.564 -1.435 -8.798 1.00 0.00 N ATOM 310 NH2 ARG A 20 3.771 -0.968 -9.210 1.00 0.00 N ATOM 0 H ARG A 20 4.610 1.415 -4.141 1.00 0.00 H new ATOM 0 HA ARG A 20 2.190 0.524 -5.250 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.417 -0.717 -4.795 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.801 -0.967 -3.174 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.363 -2.870 -4.764 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.931 -2.245 -3.971 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.510 -2.612 -6.369 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.363 -0.913 -5.966 1.00 0.00 H new ATOM 0 HE ARG A 20 4.040 -1.279 -6.759 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.817 -1.668 -8.144 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.358 -1.329 -9.791 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.726 -0.841 -8.874 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.561 -0.862 -10.203 1.00 0.00 H new ATOM 324 N ALA A 21 2.175 1.178 -2.045 1.00 0.00 N ATOM 325 CA ALA A 21 1.314 1.353 -0.888 1.00 0.00 C ATOM 326 C ALA A 21 0.119 2.211 -1.266 1.00 0.00 C ATOM 327 O ALA A 21 -0.986 2.012 -0.767 1.00 0.00 O ATOM 328 CB ALA A 21 2.086 1.977 0.264 1.00 0.00 C ATOM 0 H ALA A 21 3.128 1.521 -1.920 1.00 0.00 H new ATOM 0 HA ALA A 21 0.956 0.377 -0.560 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.424 2.100 1.121 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.918 1.328 0.538 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.470 2.951 -0.040 1.00 0.00 H new ATOM 334 N ILE A 22 0.341 3.150 -2.177 1.00 0.00 N ATOM 335 CA ILE A 22 -0.732 4.007 -2.645 1.00 0.00 C ATOM 336 C ILE A 22 -1.658 3.193 -3.533 1.00 0.00 C ATOM 337 O ILE A 22 -2.842 3.499 -3.670 1.00 0.00 O ATOM 338 CB ILE A 22 -0.197 5.226 -3.427 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.425 6.242 -2.467 1.00 0.00 C ATOM 340 CG2 ILE A 22 -1.309 5.874 -4.239 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.784 6.740 -2.909 1.00 0.00 C ATOM 0 H ILE A 22 1.250 3.334 -2.602 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.270 4.388 -1.777 1.00 0.00 H new ATOM 0 HB ILE A 22 0.573 4.881 -4.117 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.249 7.093 -2.365 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.517 5.788 -1.480 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.911 6.731 -4.782 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.711 5.150 -4.948 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.102 6.206 -3.569 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.163 7.457 -2.181 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.473 5.899 -2.983 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.696 7.224 -3.882 1.00 0.00 H new ATOM 353 N ASN A 23 -1.099 2.137 -4.122 1.00 0.00 N ATOM 354 CA ASN A 23 -1.859 1.250 -4.987 1.00 0.00 C ATOM 355 C ASN A 23 -2.808 0.401 -4.164 1.00 0.00 C ATOM 356 O ASN A 23 -4.029 0.513 -4.281 1.00 0.00 O ATOM 357 CB ASN A 23 -0.894 0.374 -5.796 1.00 0.00 C ATOM 358 CG ASN A 23 -1.068 -1.123 -5.581 1.00 0.00 C ATOM 359 OD1 ASN A 23 -0.237 -1.699 -4.720 1.00 0.00 O flip ATOM 360 ND2 ASN A 23 -1.940 -1.751 -6.182 1.00 0.00 N flip ATOM 0 H ASN A 23 -0.118 1.878 -4.012 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.457 1.842 -5.681 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.026 0.594 -6.856 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.129 0.649 -5.538 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.557 -1.269 -6.835 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.045 -2.754 -6.027 1.00 0.00 H new ATOM 367 N ILE A 24 -2.233 -0.430 -3.315 1.00 0.00 N ATOM 368 CA ILE A 24 -3.015 -1.279 -2.450 1.00 0.00 C ATOM 369 C ILE A 24 -3.975 -0.411 -1.664 1.00 0.00 C ATOM 370 O ILE A 24 -5.012 -0.872 -1.186 1.00 0.00 O ATOM 371 CB ILE A 24 -2.124 -2.076 -1.484 1.00 0.00 C ATOM 372 CG1 ILE A 24 -1.173 -1.136 -0.746 1.00 0.00 C ATOM 373 CG2 ILE A 24 -1.346 -3.144 -2.237 1.00 0.00 C ATOM 374 CD1 ILE A 24 -1.836 -0.383 0.383 1.00 0.00 C ATOM 0 H ILE A 24 -1.224 -0.532 -3.209 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.560 -1.998 -3.062 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.760 -2.571 -0.750 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.338 -1.713 -0.348 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.756 -0.421 -1.455 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.720 -3.699 -1.538 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.043 -3.828 -2.722 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.717 -2.672 -2.991 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.106 0.267 0.865 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.653 0.220 -0.013 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.228 -1.092 1.112 1.00 0.00 H new ATOM 386 N ALA A 25 -3.621 0.867 -1.558 1.00 0.00 N ATOM 387 CA ALA A 25 -4.444 1.824 -0.861 1.00 0.00 C ATOM 388 C ALA A 25 -5.537 2.324 -1.790 1.00 0.00 C ATOM 389 O ALA A 25 -6.636 2.663 -1.353 1.00 0.00 O ATOM 390 CB ALA A 25 -3.603 2.980 -0.340 1.00 0.00 C ATOM 0 H ALA A 25 -2.764 1.255 -1.951 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.906 1.338 -0.001 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.244 3.690 0.182 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.847 2.599 0.347 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.114 3.480 -1.176 1.00 0.00 H new ATOM 396 N SER A 26 -5.227 2.348 -3.087 1.00 0.00 N ATOM 397 CA SER A 26 -6.190 2.786 -4.088 1.00 0.00 C ATOM 398 C SER A 26 -7.235 1.702 -4.311 1.00 0.00 C ATOM 399 O SER A 26 -8.394 1.990 -4.612 1.00 0.00 O ATOM 400 CB SER A 26 -5.487 3.118 -5.405 1.00 0.00 C ATOM 401 OG SER A 26 -5.303 4.516 -5.549 1.00 0.00 O ATOM 0 H SER A 26 -4.321 2.070 -3.464 1.00 0.00 H new ATOM 0 HA SER A 26 -6.682 3.688 -3.725 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.520 2.616 -5.441 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.075 2.738 -6.240 1.00 0.00 H new ATOM 0 HG SER A 26 -4.850 4.701 -6.398 1.00 0.00 H new ATOM 407 N THR A 27 -6.817 0.451 -4.148 1.00 0.00 N ATOM 408 CA THR A 27 -7.717 -0.681 -4.316 1.00 0.00 C ATOM 409 C THR A 27 -8.708 -0.738 -3.163 1.00 0.00 C ATOM 410 O THR A 27 -9.897 -0.990 -3.361 1.00 0.00 O ATOM 411 CB THR A 27 -6.925 -1.988 -4.391 1.00 0.00 C ATOM 412 OG1 THR A 27 -5.806 -1.848 -5.247 1.00 0.00 O ATOM 413 CG2 THR A 27 -7.745 -3.155 -4.894 1.00 0.00 C ATOM 0 H THR A 27 -5.861 0.197 -3.900 1.00 0.00 H new ATOM 0 HA THR A 27 -8.265 -0.552 -5.249 1.00 0.00 H new ATOM 0 HB THR A 27 -6.614 -2.197 -3.367 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.312 -2.694 -5.280 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.124 -4.050 -4.923 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.590 -3.321 -4.226 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.113 -2.936 -5.896 1.00 0.00 H new ATOM 421 N ALA A 28 -8.208 -0.490 -1.957 1.00 0.00 N ATOM 422 CA ALA A 28 -9.047 -0.500 -0.768 1.00 0.00 C ATOM 423 C ALA A 28 -10.198 0.487 -0.916 1.00 0.00 C ATOM 424 O ALA A 28 -11.272 0.293 -0.348 1.00 0.00 O ATOM 425 CB ALA A 28 -8.218 -0.171 0.465 1.00 0.00 C ATOM 0 H ALA A 28 -7.226 -0.280 -1.779 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.467 -1.499 -0.649 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.858 -0.182 1.347 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.428 -0.913 0.581 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.774 0.818 0.351 1.00 0.00 H new ATOM 431 N ASN A 29 -9.967 1.546 -1.688 1.00 0.00 N ATOM 432 CA ASN A 29 -10.989 2.560 -1.914 1.00 0.00 C ATOM 433 C ASN A 29 -12.250 1.928 -2.488 1.00 0.00 C ATOM 434 O ASN A 29 -13.276 1.837 -1.813 1.00 0.00 O ATOM 435 CB ASN A 29 -10.469 3.642 -2.863 1.00 0.00 C ATOM 436 CG ASN A 29 -9.155 4.242 -2.397 1.00 0.00 C ATOM 437 OD1 ASN A 29 -8.387 4.775 -3.198 1.00 0.00 O ATOM 438 ND2 ASN A 29 -8.889 4.161 -1.098 1.00 0.00 N ATOM 0 H ASN A 29 -9.083 1.723 -2.166 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.231 3.019 -0.956 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.337 3.216 -3.858 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.215 4.432 -2.951 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -8.020 4.549 -0.730 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.553 3.711 -0.469 1.00 0.00 H new ATOM 445 N ASP A 30 -12.164 1.487 -3.736 1.00 0.00 N ATOM 446 CA ASP A 30 -13.296 0.856 -4.402 1.00 0.00 C ATOM 447 C ASP A 30 -13.893 -0.233 -3.519 1.00 0.00 C ATOM 448 O ASP A 30 -15.106 -0.434 -3.499 1.00 0.00 O ATOM 449 CB ASP A 30 -12.866 0.264 -5.745 1.00 0.00 C ATOM 450 CG ASP A 30 -13.977 0.305 -6.776 1.00 0.00 C ATOM 451 OD1 ASP A 30 -15.159 0.228 -6.379 1.00 0.00 O ATOM 452 OD2 ASP A 30 -13.666 0.414 -7.981 1.00 0.00 O ATOM 0 H ASP A 30 -11.322 1.555 -4.308 1.00 0.00 H new ATOM 0 HA ASP A 30 -14.055 1.617 -4.582 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -12.004 0.814 -6.122 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.547 -0.768 -5.599 1.00 0.00 H new ATOM 457 N VAL A 31 -13.031 -0.926 -2.783 1.00 0.00 N ATOM 458 CA VAL A 31 -13.475 -1.987 -1.889 1.00 0.00 C ATOM 459 C VAL A 31 -14.343 -1.418 -0.776 1.00 0.00 C ATOM 460 O VAL A 31 -15.408 -1.952 -0.466 1.00 0.00 O ATOM 461 CB VAL A 31 -12.284 -2.737 -1.264 1.00 0.00 C ATOM 462 CG1 VAL A 31 -12.766 -3.938 -0.465 1.00 0.00 C ATOM 463 CG2 VAL A 31 -11.297 -3.164 -2.340 1.00 0.00 C ATOM 0 H VAL A 31 -12.023 -0.772 -2.788 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.055 -2.690 -2.487 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.771 -2.059 -0.581 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.909 -4.454 -0.032 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.429 -3.602 0.333 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.306 -4.620 -1.122 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.462 -3.692 -1.879 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.796 -3.823 -3.050 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -10.925 -2.283 -2.862 1.00 0.00 H new ATOM 473 N PHE A 32 -13.880 -0.323 -0.185 1.00 0.00 N ATOM 474 CA PHE A 32 -14.610 0.336 0.890 1.00 0.00 C ATOM 475 C PHE A 32 -16.039 0.640 0.455 1.00 0.00 C ATOM 476 O PHE A 32 -16.965 0.617 1.264 1.00 0.00 O ATOM 477 CB PHE A 32 -13.899 1.628 1.297 1.00 0.00 C ATOM 478 CG PHE A 32 -14.758 2.557 2.106 1.00 0.00 C ATOM 479 CD1 PHE A 32 -15.793 3.260 1.512 1.00 0.00 C ATOM 480 CD2 PHE A 32 -14.528 2.726 3.462 1.00 0.00 C ATOM 481 CE1 PHE A 32 -16.584 4.116 2.255 1.00 0.00 C ATOM 482 CE2 PHE A 32 -15.314 3.580 4.210 1.00 0.00 C ATOM 483 CZ PHE A 32 -16.344 4.276 3.606 1.00 0.00 C ATOM 0 H PHE A 32 -13.000 0.128 -0.433 1.00 0.00 H new ATOM 0 HA PHE A 32 -14.642 -0.335 1.749 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -13.008 1.377 1.872 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.563 2.147 0.399 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -15.984 3.138 0.456 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -13.725 2.184 3.939 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -17.388 4.659 1.780 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -15.124 3.704 5.266 1.00 0.00 H new ATOM 0 HZ PHE A 32 -16.960 4.944 4.189 1.00 0.00 H new