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= -8.39! C(o=-12!,f=-8.4!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0504 USER MOD Single : A 29 ASN : amide:sc= -3.24! C(o=-3.2!,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 13.290 -0.513 -1.663 1.00 0.00 N ATOM 198 CA LYS A 13 12.135 -1.329 -2.011 1.00 0.00 C ATOM 199 C LYS A 13 11.221 -1.501 -0.805 1.00 0.00 C ATOM 200 O LYS A 13 10.014 -1.699 -0.950 1.00 0.00 O ATOM 201 CB LYS A 13 12.581 -2.697 -2.531 1.00 0.00 C ATOM 202 CG LYS A 13 13.481 -3.453 -1.568 1.00 0.00 C ATOM 203 CD LYS A 13 12.675 -4.332 -0.626 1.00 0.00 C ATOM 204 CE LYS A 13 12.691 -5.786 -1.070 1.00 0.00 C ATOM 205 NZ LYS A 13 11.383 -6.203 -1.647 1.00 0.00 N ATOM 0 HA LYS A 13 11.582 -0.819 -2.800 1.00 0.00 H new ATOM 0 HB2 LYS A 13 11.699 -3.302 -2.740 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.107 -2.563 -3.476 1.00 0.00 H new ATOM 0 HG2 LYS A 13 14.182 -4.069 -2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 13 14.073 -2.744 -0.989 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.081 -4.254 0.383 1.00 0.00 H new ATOM 0 HD3 LYS A 13 11.646 -3.975 -0.584 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.478 -5.931 -1.810 1.00 0.00 H new ATOM 0 HE3 LYS A 13 12.933 -6.423 -0.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.434 -7.200 -1.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.636 -6.088 -0.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.164 -5.612 -2.474 1.00 0.00 H new ATOM 219 N ALA A 14 11.802 -1.418 0.388 1.00 0.00 N ATOM 220 CA ALA A 14 11.034 -1.558 1.617 1.00 0.00 C ATOM 221 C ALA A 14 10.075 -0.389 1.786 1.00 0.00 C ATOM 222 O ALA A 14 8.877 -0.578 2.000 1.00 0.00 O ATOM 223 CB ALA A 14 11.966 -1.663 2.814 1.00 0.00 C ATOM 0 H ALA A 14 12.799 -1.255 0.528 1.00 0.00 H new ATOM 0 HA ALA A 14 10.447 -2.474 1.555 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.377 -1.767 3.725 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.611 -2.534 2.697 1.00 0.00 H new ATOM 0 HB3 ALA A 14 12.578 -0.764 2.878 1.00 0.00 H new ATOM 229 N VAL A 15 10.610 0.819 1.675 1.00 0.00 N ATOM 230 CA VAL A 15 9.806 2.022 1.801 1.00 0.00 C ATOM 231 C VAL A 15 8.769 2.085 0.688 1.00 0.00 C ATOM 232 O VAL A 15 7.640 2.529 0.897 1.00 0.00 O ATOM 233 CB VAL A 15 10.679 3.288 1.747 1.00 0.00 C ATOM 234 CG1 VAL A 15 11.265 3.597 3.116 1.00 0.00 C ATOM 235 CG2 VAL A 15 11.780 3.132 0.709 1.00 0.00 C ATOM 0 H VAL A 15 11.600 0.990 1.498 1.00 0.00 H new ATOM 0 HA VAL A 15 9.307 1.981 2.769 1.00 0.00 H new ATOM 0 HB VAL A 15 10.049 4.128 1.453 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.879 4.496 3.055 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.457 3.757 3.830 1.00 0.00 H new ATOM 0 HG13 VAL A 15 11.880 2.760 3.446 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.388 4.037 0.684 1.00 0.00 H new ATOM 0 HG22 VAL A 15 12.408 2.280 0.970 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.334 2.967 -0.272 1.00 0.00 H new ATOM 245 N GLY A 16 9.163 1.627 -0.495 1.00 0.00 N ATOM 246 CA GLY A 16 8.259 1.629 -1.628 1.00 0.00 C ATOM 247 C GLY A 16 7.060 0.731 -1.403 1.00 0.00 C ATOM 248 O GLY A 16 5.969 1.003 -1.906 1.00 0.00 O ATOM 0 H GLY A 16 10.093 1.254 -0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.918 2.647 -1.817 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.795 1.301 -2.519 1.00 0.00 H new ATOM 252 N LYS A 17 7.262 -0.341 -0.642 1.00 0.00 N ATOM 253 CA LYS A 17 6.188 -1.281 -0.347 1.00 0.00 C ATOM 254 C LYS A 17 5.136 -0.638 0.548 1.00 0.00 C ATOM 255 O LYS A 17 3.938 -0.718 0.275 1.00 0.00 O ATOM 256 CB LYS A 17 6.752 -2.536 0.321 1.00 0.00 C ATOM 257 CG LYS A 17 5.693 -3.404 0.980 1.00 0.00 C ATOM 258 CD LYS A 17 5.668 -3.202 2.486 1.00 0.00 C ATOM 259 CE LYS A 17 4.629 -4.091 3.149 1.00 0.00 C ATOM 260 NZ LYS A 17 5.235 -5.324 3.721 1.00 0.00 N ATOM 0 H LYS A 17 8.159 -0.579 -0.219 1.00 0.00 H new ATOM 0 HA LYS A 17 5.713 -1.563 -1.287 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.282 -3.128 -0.426 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.485 -2.240 1.071 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.714 -3.166 0.563 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.889 -4.453 0.755 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.653 -3.420 2.900 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.452 -2.158 2.711 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.126 -3.534 3.939 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.868 -4.366 2.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.493 -5.902 4.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.693 -5.869 2.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.943 -5.063 4.436 1.00 0.00 H new ATOM 274 N GLY A 18 5.593 0.005 1.616 1.00 0.00 N ATOM 275 CA GLY A 18 4.679 0.659 2.534 1.00 0.00 C ATOM 276 C GLY A 18 3.749 1.624 1.825 1.00 0.00 C ATOM 277 O GLY A 18 2.541 1.626 2.067 1.00 0.00 O ATOM 0 H GLY A 18 6.579 0.085 1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.089 -0.095 3.055 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.250 1.197 3.291 1.00 0.00 H new ATOM 281 N LEU A 19 4.314 2.443 0.944 1.00 0.00 N ATOM 282 CA LEU A 19 3.532 3.416 0.190 1.00 0.00 C ATOM 283 C LEU A 19 2.539 2.710 -0.726 1.00 0.00 C ATOM 284 O LEU A 19 1.358 3.060 -0.776 1.00 0.00 O ATOM 285 CB LEU A 19 4.462 4.316 -0.630 1.00 0.00 C ATOM 286 CG LEU A 19 3.872 4.849 -1.938 1.00 0.00 C ATOM 287 CD1 LEU A 19 2.659 5.721 -1.657 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.921 5.626 -2.720 1.00 0.00 C ATOM 0 H LEU A 19 5.312 2.452 0.734 1.00 0.00 H new ATOM 0 HA LEU A 19 2.973 4.033 0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.758 5.164 -0.012 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.370 3.758 -0.861 1.00 0.00 H new ATOM 0 HG LEU A 19 3.553 4.001 -2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.252 6.092 -2.598 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.901 5.133 -1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.954 6.564 -1.032 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.483 5.997 -3.647 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.272 6.467 -2.122 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.761 4.971 -2.952 1.00 0.00 H new ATOM 300 N ARG A 20 3.029 1.710 -1.446 1.00 0.00 N ATOM 301 CA ARG A 20 2.194 0.945 -2.361 1.00 0.00 C ATOM 302 C ARG A 20 1.012 0.323 -1.628 1.00 0.00 C ATOM 303 O ARG A 20 -0.081 0.200 -2.181 1.00 0.00 O ATOM 304 CB ARG A 20 3.018 -0.148 -3.041 1.00 0.00 C ATOM 305 CG ARG A 20 2.182 -1.105 -3.872 1.00 0.00 C ATOM 306 CD ARG A 20 1.281 -0.356 -4.839 1.00 0.00 C ATOM 307 NE ARG A 20 1.992 0.043 -6.050 1.00 0.00 N ATOM 308 CZ ARG A 20 2.163 -0.756 -7.097 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.676 -1.989 -7.078 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.821 -0.323 -8.165 1.00 0.00 N ATOM 0 H ARG A 20 4.003 1.409 -1.414 1.00 0.00 H new ATOM 0 HA ARG A 20 1.810 1.627 -3.119 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.767 0.318 -3.681 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.556 -0.714 -2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.838 -1.775 -4.428 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.575 -1.727 -3.214 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.433 -0.986 -5.107 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.877 0.529 -4.347 1.00 0.00 H new ATOM 0 HE ARG A 20 2.378 0.986 -6.094 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.169 -2.325 -6.259 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.808 -2.602 -7.883 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.197 0.625 -8.183 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.951 -0.938 -8.968 1.00 0.00 H new ATOM 324 N ALA A 21 1.237 -0.071 -0.381 1.00 0.00 N ATOM 325 CA ALA A 21 0.184 -0.680 0.419 1.00 0.00 C ATOM 326 C ALA A 21 -0.933 0.316 0.688 1.00 0.00 C ATOM 327 O ALA A 21 -2.114 -0.026 0.622 1.00 0.00 O ATOM 328 CB ALA A 21 0.750 -1.223 1.723 1.00 0.00 C ATOM 0 H ALA A 21 2.134 0.020 0.096 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.235 -1.513 -0.144 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.052 -1.674 2.308 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.508 -1.975 1.505 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.200 -0.409 2.292 1.00 0.00 H new ATOM 334 N ILE A 22 -0.555 1.557 0.965 1.00 0.00 N ATOM 335 CA ILE A 22 -1.531 2.604 1.213 1.00 0.00 C ATOM 336 C ILE A 22 -2.310 2.882 -0.062 1.00 0.00 C ATOM 337 O ILE A 22 -3.411 3.429 -0.030 1.00 0.00 O ATOM 338 CB ILE A 22 -0.864 3.909 1.686 1.00 0.00 C ATOM 339 CG1 ILE A 22 -0.221 3.716 3.061 1.00 0.00 C ATOM 340 CG2 ILE A 22 -1.887 5.034 1.725 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.186 4.270 3.154 1.00 0.00 C ATOM 0 H ILE A 22 0.417 1.860 1.023 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.197 2.256 2.003 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.079 4.177 0.979 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.843 4.198 3.815 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.200 2.652 3.297 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.405 5.952 2.061 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.300 5.185 0.728 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.690 4.772 2.415 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.579 4.098 4.156 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.823 3.771 2.424 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.170 5.340 2.949 1.00 0.00 H new ATOM 353 N ASN A 23 -1.717 2.492 -1.186 1.00 0.00 N ATOM 354 CA ASN A 23 -2.331 2.684 -2.489 1.00 0.00 C ATOM 355 C ASN A 23 -3.583 1.837 -2.620 1.00 0.00 C ATOM 356 O ASN A 23 -4.690 2.356 -2.767 1.00 0.00 O ATOM 357 CB ASN A 23 -1.323 2.334 -3.590 1.00 0.00 C ATOM 358 CG ASN A 23 -1.769 1.218 -4.525 1.00 0.00 C ATOM 359 OD1 ASN A 23 -1.305 0.003 -4.263 1.00 0.00 O flip ATOM 360 ND2 ASN A 23 -2.523 1.450 -5.470 1.00 0.00 N flip ATOM 0 H ASN A 23 -0.804 2.038 -1.217 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.621 3.729 -2.594 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.125 3.228 -4.181 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.381 2.045 -3.124 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.856 2.400 -5.635 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.814 0.692 -6.088 1.00 0.00 H new ATOM 367 N ILE A 24 -3.396 0.528 -2.557 1.00 0.00 N ATOM 368 CA ILE A 24 -4.510 -0.388 -2.662 1.00 0.00 C ATOM 369 C ILE A 24 -5.546 -0.008 -1.629 1.00 0.00 C ATOM 370 O ILE A 24 -6.744 -0.236 -1.804 1.00 0.00 O ATOM 371 CB ILE A 24 -4.075 -1.856 -2.475 1.00 0.00 C ATOM 372 CG1 ILE A 24 -3.814 -2.181 -0.992 1.00 0.00 C ATOM 373 CG2 ILE A 24 -2.848 -2.152 -3.329 1.00 0.00 C ATOM 374 CD1 ILE A 24 -2.349 -2.271 -0.622 1.00 0.00 C ATOM 0 H ILE A 24 -2.487 0.082 -2.434 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.930 -0.312 -3.665 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.890 -2.499 -2.806 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.286 -1.415 -0.376 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.297 -3.128 -0.749 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.549 -3.191 -3.189 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.086 -1.981 -4.379 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.030 -1.496 -3.030 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.255 -2.503 0.439 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.873 -3.057 -1.209 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.862 -1.318 -0.829 1.00 0.00 H new ATOM 386 N ALA A 25 -5.063 0.608 -0.557 1.00 0.00 N ATOM 387 CA ALA A 25 -5.930 1.059 0.504 1.00 0.00 C ATOM 388 C ALA A 25 -6.623 2.346 0.086 1.00 0.00 C ATOM 389 O ALA A 25 -7.731 2.645 0.533 1.00 0.00 O ATOM 390 CB ALA A 25 -5.147 1.261 1.792 1.00 0.00 C ATOM 0 H ALA A 25 -4.073 0.803 -0.407 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.685 0.296 0.691 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.821 1.601 2.578 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.688 0.318 2.090 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.370 2.008 1.632 1.00 0.00 H new ATOM 396 N SER A 26 -5.963 3.101 -0.791 1.00 0.00 N ATOM 397 CA SER A 26 -6.520 4.353 -1.287 1.00 0.00 C ATOM 398 C SER A 26 -7.705 4.076 -2.203 1.00 0.00 C ATOM 399 O SER A 26 -8.745 4.726 -2.103 1.00 0.00 O ATOM 400 CB SER A 26 -5.453 5.155 -2.034 1.00 0.00 C ATOM 401 OG SER A 26 -5.049 6.289 -1.287 1.00 0.00 O ATOM 0 H SER A 26 -5.046 2.867 -1.170 1.00 0.00 H new ATOM 0 HA SER A 26 -6.863 4.940 -0.435 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.589 4.520 -2.232 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.844 5.473 -3.001 1.00 0.00 H new ATOM 0 HG SER A 26 -4.365 6.783 -1.786 1.00 0.00 H new ATOM 407 N THR A 27 -7.543 3.098 -3.090 1.00 0.00 N ATOM 408 CA THR A 27 -8.606 2.727 -4.015 1.00 0.00 C ATOM 409 C THR A 27 -9.841 2.279 -3.246 1.00 0.00 C ATOM 410 O THR A 27 -10.965 2.654 -3.578 1.00 0.00 O ATOM 411 CB THR A 27 -8.138 1.612 -4.950 1.00 0.00 C ATOM 412 OG1 THR A 27 -6.749 1.721 -5.204 1.00 0.00 O ATOM 413 CG2 THR A 27 -8.850 1.612 -6.285 1.00 0.00 C ATOM 0 H THR A 27 -6.688 2.550 -3.187 1.00 0.00 H new ATOM 0 HA THR A 27 -8.861 3.601 -4.615 1.00 0.00 H new ATOM 0 HB THR A 27 -8.373 0.683 -4.431 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.468 0.998 -5.803 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.470 0.796 -6.900 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.920 1.479 -6.127 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.673 2.561 -6.792 1.00 0.00 H new ATOM 421 N ALA A 28 -9.620 1.479 -2.209 1.00 0.00 N ATOM 422 CA ALA A 28 -10.713 0.985 -1.382 1.00 0.00 C ATOM 423 C ALA A 28 -11.524 2.144 -0.815 1.00 0.00 C ATOM 424 O ALA A 28 -12.689 1.982 -0.453 1.00 0.00 O ATOM 425 CB ALA A 28 -10.173 0.115 -0.257 1.00 0.00 C ATOM 0 H ALA A 28 -8.695 1.159 -1.922 1.00 0.00 H new ATOM 0 HA ALA A 28 -11.370 0.380 -2.006 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -11.001 -0.247 0.353 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.635 -0.734 -0.680 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.495 0.702 0.363 1.00 0.00 H new ATOM 431 N ASN A 29 -10.899 3.316 -0.746 1.00 0.00 N ATOM 432 CA ASN A 29 -11.564 4.506 -0.228 1.00 0.00 C ATOM 433 C ASN A 29 -12.619 5.001 -1.207 1.00 0.00 C ATOM 434 O ASN A 29 -13.803 5.076 -0.875 1.00 0.00 O ATOM 435 CB ASN A 29 -10.541 5.610 0.046 1.00 0.00 C ATOM 436 CG ASN A 29 -9.416 5.147 0.952 1.00 0.00 C ATOM 437 OD1 ASN A 29 -8.305 5.675 0.900 1.00 0.00 O ATOM 438 ND2 ASN A 29 -9.698 4.155 1.790 1.00 0.00 N ATOM 0 H ASN A 29 -9.935 3.466 -1.042 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.057 4.242 0.708 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.123 5.956 -0.899 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.044 6.462 0.503 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -8.980 3.803 2.423 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -10.632 3.746 1.800 1.00 0.00 H new ATOM 445 N ASP A 30 -12.185 5.329 -2.417 1.00 0.00 N ATOM 446 CA ASP A 30 -13.098 5.807 -3.448 1.00 0.00 C ATOM 447 C ASP A 30 -14.210 4.791 -3.678 1.00 0.00 C ATOM 448 O ASP A 30 -15.373 5.151 -3.862 1.00 0.00 O ATOM 449 CB ASP A 30 -12.342 6.064 -4.754 1.00 0.00 C ATOM 450 CG ASP A 30 -12.895 7.250 -5.519 1.00 0.00 C ATOM 451 OD1 ASP A 30 -14.124 7.293 -5.740 1.00 0.00 O ATOM 452 OD2 ASP A 30 -12.100 8.135 -5.898 1.00 0.00 O ATOM 0 H ASP A 30 -11.209 5.273 -2.709 1.00 0.00 H new ATOM 0 HA ASP A 30 -13.541 6.744 -3.111 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.289 6.237 -4.533 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.394 5.174 -5.382 1.00 0.00 H new ATOM 457 N VAL A 31 -13.838 3.516 -3.652 1.00 0.00 N ATOM 458 CA VAL A 31 -14.793 2.433 -3.843 1.00 0.00 C ATOM 459 C VAL A 31 -15.749 2.348 -2.663 1.00 0.00 C ATOM 460 O VAL A 31 -16.966 2.266 -2.835 1.00 0.00 O ATOM 461 CB VAL A 31 -14.076 1.081 -4.005 1.00 0.00 C ATOM 462 CG1 VAL A 31 -15.080 -0.061 -4.027 1.00 0.00 C ATOM 463 CG2 VAL A 31 -13.225 1.079 -5.264 1.00 0.00 C ATOM 0 H VAL A 31 -12.878 3.207 -3.500 1.00 0.00 H new ATOM 0 HA VAL A 31 -15.353 2.650 -4.753 1.00 0.00 H new ATOM 0 HB VAL A 31 -13.418 0.934 -3.148 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -14.552 -1.008 -4.142 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -15.641 -0.070 -3.093 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -15.767 0.075 -4.862 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.725 0.116 -5.364 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.861 1.249 -6.133 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -12.478 1.871 -5.200 1.00 0.00 H new ATOM 473 N PHE A 32 -15.185 2.373 -1.464 1.00 0.00 N ATOM 474 CA PHE A 32 -15.975 2.304 -0.242 1.00 0.00 C ATOM 475 C PHE A 32 -16.956 3.469 -0.168 1.00 0.00 C ATOM 476 O PHE A 32 -18.066 3.328 0.346 1.00 0.00 O ATOM 477 CB PHE A 32 -15.061 2.315 0.985 1.00 0.00 C ATOM 478 CG PHE A 32 -15.805 2.447 2.283 1.00 0.00 C ATOM 479 CD1 PHE A 32 -17.067 1.895 2.430 1.00 0.00 C ATOM 480 CD2 PHE A 32 -15.243 3.121 3.355 1.00 0.00 C ATOM 481 CE1 PHE A 32 -17.756 2.015 3.622 1.00 0.00 C ATOM 482 CE2 PHE A 32 -15.927 3.244 4.549 1.00 0.00 C ATOM 483 CZ PHE A 32 -17.185 2.689 4.683 1.00 0.00 C ATOM 0 H PHE A 32 -14.179 2.441 -1.311 1.00 0.00 H new ATOM 0 HA PHE A 32 -16.540 1.372 -0.255 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -14.477 1.395 1.002 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -14.354 3.140 0.895 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -17.518 1.365 1.604 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -14.259 3.555 3.256 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -18.740 1.582 3.723 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -15.479 3.773 5.377 1.00 0.00 H new ATOM 0 HZ PHE A 32 -17.721 2.782 5.616 1.00 0.00 H new