USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 174 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 12 HIS : no HD1:sc= -0.0177 X(o=-0.018,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -2.91! C(o=-2.9!,f=-3.3!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= -0.0836 USER MOD Single : A 31 THR OG1 : rot 88:sc= 0.68 USER MOD Single : A 32 LYS NZ :NH3+ -141:sc= 0.473 (180deg=-0.336) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N GLY A 9 -16.386 -0.494 0.761 1.00 0.00 N ATOM 111 CA GLY A 9 -15.738 -0.043 -0.508 1.00 0.00 C ATOM 112 C GLY A 9 -14.666 1.005 -0.199 1.00 0.00 C ATOM 113 O GLY A 9 -13.490 0.783 -0.421 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.290 -0.894 -1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.487 0.376 -1.180 1.00 0.00 H new ATOM 117 N LEU A 10 -15.068 2.146 0.310 1.00 0.00 N ATOM 118 CA LEU A 10 -14.077 3.223 0.638 1.00 0.00 C ATOM 119 C LEU A 10 -13.036 2.707 1.639 1.00 0.00 C ATOM 120 O LEU A 10 -11.860 2.993 1.519 1.00 0.00 O ATOM 121 CB LEU A 10 -14.900 4.358 1.256 1.00 0.00 C ATOM 122 CG LEU A 10 -15.424 5.276 0.148 1.00 0.00 C ATOM 123 CD1 LEU A 10 -16.559 6.145 0.697 1.00 0.00 C ATOM 124 CD2 LEU A 10 -14.289 6.177 -0.349 1.00 0.00 C ATOM 0 H LEU A 10 -16.040 2.379 0.513 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.530 3.554 -0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.733 3.948 1.826 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.286 4.927 1.954 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.797 4.670 -0.678 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -16.931 6.798 -0.092 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -17.368 5.506 1.051 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -16.187 6.750 1.523 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -14.662 6.830 -1.138 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.916 6.782 0.478 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -13.480 5.560 -0.741 1.00 0.00 H new ATOM 136 N LEU A 11 -13.460 1.944 2.621 1.00 0.00 N ATOM 137 CA LEU A 11 -12.498 1.398 3.629 1.00 0.00 C ATOM 138 C LEU A 11 -11.410 0.576 2.923 1.00 0.00 C ATOM 139 O LEU A 11 -10.230 0.779 3.143 1.00 0.00 O ATOM 140 CB LEU A 11 -13.341 0.507 4.549 1.00 0.00 C ATOM 141 CG LEU A 11 -12.530 0.132 5.793 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.423 0.218 7.033 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.003 -1.298 5.648 1.00 0.00 C ATOM 0 H LEU A 11 -14.433 1.676 2.766 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.991 2.185 4.187 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.252 1.029 4.841 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.647 -0.394 4.018 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.693 0.822 5.898 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.844 -0.049 7.917 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.800 1.235 7.140 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.261 -0.471 6.926 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.426 -1.565 6.533 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.842 -1.986 5.541 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.366 -1.363 4.766 1.00 0.00 H new ATOM 155 N HIS A 12 -11.805 -0.342 2.071 1.00 0.00 N ATOM 156 CA HIS A 12 -10.802 -1.177 1.335 1.00 0.00 C ATOM 157 C HIS A 12 -9.904 -0.281 0.469 1.00 0.00 C ATOM 158 O HIS A 12 -8.704 -0.468 0.409 1.00 0.00 O ATOM 159 CB HIS A 12 -11.631 -2.118 0.452 1.00 0.00 C ATOM 160 CG HIS A 12 -12.088 -3.307 1.258 1.00 0.00 C ATOM 161 ND1 HIS A 12 -12.254 -4.563 0.694 1.00 0.00 N ATOM 162 CD2 HIS A 12 -12.421 -3.445 2.583 1.00 0.00 C ATOM 163 CE1 HIS A 12 -12.669 -5.393 1.668 1.00 0.00 C ATOM 164 NE2 HIS A 12 -12.788 -4.762 2.840 1.00 0.00 N ATOM 0 H HIS A 12 -12.780 -0.549 1.854 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.149 -1.728 2.012 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.494 -1.587 0.049 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.036 -2.451 -0.399 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -12.401 -2.651 3.315 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -12.880 -6.442 1.521 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.084 -5.160 3.731 1.00 0.00 H new ATOM 172 N LEU A 13 -10.483 0.696 -0.191 1.00 0.00 N ATOM 173 CA LEU A 13 -9.674 1.619 -1.048 1.00 0.00 C ATOM 174 C LEU A 13 -8.590 2.310 -0.207 1.00 0.00 C ATOM 175 O LEU A 13 -7.455 2.435 -0.628 1.00 0.00 O ATOM 176 CB LEU A 13 -10.675 2.647 -1.583 1.00 0.00 C ATOM 177 CG LEU A 13 -10.095 3.338 -2.818 1.00 0.00 C ATOM 178 CD1 LEU A 13 -10.259 2.430 -4.039 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.839 4.654 -3.060 1.00 0.00 C ATOM 0 H LEU A 13 -11.484 0.893 -0.172 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.163 1.092 -1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.614 2.156 -1.837 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.899 3.385 -0.813 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.036 3.540 -2.656 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.845 2.924 -4.918 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.731 1.492 -3.868 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.317 2.227 -4.202 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.427 5.148 -3.940 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.897 4.449 -3.221 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.723 5.303 -2.192 1.00 0.00 H new ATOM 191 N HIS A 14 -8.938 2.749 0.981 1.00 0.00 N ATOM 192 CA HIS A 14 -7.937 3.425 1.864 1.00 0.00 C ATOM 193 C HIS A 14 -6.786 2.462 2.186 1.00 0.00 C ATOM 194 O HIS A 14 -5.626 2.805 2.051 1.00 0.00 O ATOM 195 CB HIS A 14 -8.715 3.795 3.135 1.00 0.00 C ATOM 196 CG HIS A 14 -7.764 4.290 4.192 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.290 5.593 4.212 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.192 3.668 5.274 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.471 5.710 5.273 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.376 4.566 5.954 1.00 0.00 N ATOM 0 H HIS A 14 -9.875 2.667 1.376 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.491 4.303 1.396 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.453 4.564 2.909 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.262 2.927 3.503 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.351 2.637 5.555 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.953 6.619 5.541 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.824 4.388 6.793 1.00 0.00 H new ATOM 208 N GLN A 15 -7.101 1.259 2.604 1.00 0.00 N ATOM 209 CA GLN A 15 -6.028 0.267 2.929 1.00 0.00 C ATOM 210 C GLN A 15 -5.164 -0.006 1.691 1.00 0.00 C ATOM 211 O GLN A 15 -3.962 -0.157 1.788 1.00 0.00 O ATOM 212 CB GLN A 15 -6.768 -1.005 3.356 1.00 0.00 C ATOM 213 CG GLN A 15 -7.087 -0.934 4.852 1.00 0.00 C ATOM 214 CD GLN A 15 -5.873 -1.406 5.658 1.00 0.00 C ATOM 215 OE1 GLN A 15 -5.617 -2.589 5.756 1.00 0.00 O ATOM 216 NE2 GLN A 15 -5.106 -0.525 6.243 1.00 0.00 N ATOM 0 H GLN A 15 -8.055 0.922 2.734 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.360 0.629 3.711 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.688 -1.113 2.782 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.156 -1.882 3.145 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.347 0.087 5.131 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.952 -1.557 5.080 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.318 0.469 6.163 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.295 -0.832 6.780 1.00 0.00 H new ATOM 225 N ASN A 16 -5.770 -0.058 0.528 1.00 0.00 N ATOM 226 CA ASN A 16 -4.990 -0.312 -0.724 1.00 0.00 C ATOM 227 C ASN A 16 -3.973 0.816 -0.959 1.00 0.00 C ATOM 228 O ASN A 16 -2.856 0.576 -1.372 1.00 0.00 O ATOM 229 CB ASN A 16 -6.034 -0.337 -1.846 1.00 0.00 C ATOM 230 CG ASN A 16 -5.463 -1.069 -3.062 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.733 -2.235 -3.265 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.678 -0.430 -3.886 1.00 0.00 N ATOM 0 H ASN A 16 -6.773 0.065 0.393 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.424 -1.242 -0.673 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.941 -0.835 -1.502 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.313 0.681 -2.119 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.292 -0.910 -4.699 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.450 0.550 -3.717 1.00 0.00 H new ATOM 239 N ILE A 17 -4.354 2.043 -0.698 1.00 0.00 N ATOM 240 CA ILE A 17 -3.410 3.188 -0.904 1.00 0.00 C ATOM 241 C ILE A 17 -2.431 3.288 0.277 1.00 0.00 C ATOM 242 O ILE A 17 -1.244 3.478 0.091 1.00 0.00 O ATOM 243 CB ILE A 17 -4.303 4.435 -0.980 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.143 4.388 -2.263 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.434 5.696 -0.991 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.373 5.285 -2.105 1.00 0.00 C ATOM 0 H ILE A 17 -5.278 2.302 -0.351 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.806 3.069 -1.804 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.961 4.456 -0.111 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.546 4.719 -3.113 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.452 3.363 -2.470 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.073 6.578 -1.045 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.838 5.735 -0.079 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.772 5.674 -1.857 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.968 5.250 -3.017 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.974 4.934 -1.266 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.054 6.311 -1.919 1.00 0.00 H new ATOM 258 N VAL A 18 -2.924 3.160 1.484 1.00 0.00 N ATOM 259 CA VAL A 18 -2.032 3.247 2.686 1.00 0.00 C ATOM 260 C VAL A 18 -1.051 2.062 2.736 1.00 0.00 C ATOM 261 O VAL A 18 -0.051 2.113 3.424 1.00 0.00 O ATOM 262 CB VAL A 18 -2.985 3.229 3.890 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.197 3.028 5.187 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.736 4.562 3.962 1.00 0.00 C ATOM 0 H VAL A 18 -3.910 2.998 1.691 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.414 4.145 2.670 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.691 2.407 3.769 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.885 3.017 6.033 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.660 2.080 5.144 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.484 3.843 5.310 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.413 4.552 4.816 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.021 5.377 4.075 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.309 4.707 3.046 1.00 0.00 H new ATOM 274 N ASP A 19 -1.323 1.004 2.014 1.00 0.00 N ATOM 275 CA ASP A 19 -0.396 -0.171 2.028 1.00 0.00 C ATOM 276 C ASP A 19 0.543 -0.150 0.806 1.00 0.00 C ATOM 277 O ASP A 19 1.447 -0.957 0.706 1.00 0.00 O ATOM 278 CB ASP A 19 -1.310 -1.400 1.989 1.00 0.00 C ATOM 279 CG ASP A 19 -0.478 -2.674 2.167 1.00 0.00 C ATOM 280 OD1 ASP A 19 0.130 -2.823 3.215 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.463 -3.480 1.251 1.00 0.00 O ATOM 0 H ASP A 19 -2.144 0.902 1.417 1.00 0.00 H new ATOM 0 HA ASP A 19 0.248 -0.167 2.907 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.060 -1.332 2.777 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.847 -1.435 1.041 1.00 0.00 H new ATOM 286 N VAL A 20 0.348 0.764 -0.118 1.00 0.00 N ATOM 287 CA VAL A 20 1.245 0.822 -1.316 1.00 0.00 C ATOM 288 C VAL A 20 2.021 2.146 -1.336 1.00 0.00 C ATOM 289 O VAL A 20 3.230 2.161 -1.474 1.00 0.00 O ATOM 290 CB VAL A 20 0.312 0.718 -2.531 1.00 0.00 C ATOM 291 CG1 VAL A 20 1.120 0.915 -3.817 1.00 0.00 C ATOM 292 CG2 VAL A 20 -0.344 -0.667 -2.556 1.00 0.00 C ATOM 0 H VAL A 20 -0.390 1.468 -0.094 1.00 0.00 H new ATOM 0 HA VAL A 20 1.986 0.023 -1.311 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.457 1.487 -2.461 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.456 0.841 -4.679 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.590 1.898 -3.804 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.890 0.146 -3.885 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.006 -0.740 -3.419 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.428 -1.434 -2.625 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.921 -0.813 -1.643 1.00 0.00 H new ATOM 385 N LEU A 26 8.255 7.869 -0.856 1.00 0.00 N ATOM 386 CA LEU A 26 9.602 8.532 -0.944 1.00 0.00 C ATOM 387 C LEU A 26 9.464 10.053 -1.122 1.00 0.00 C ATOM 388 O LEU A 26 10.283 10.686 -1.764 1.00 0.00 O ATOM 389 CB LEU A 26 10.278 7.906 -2.168 1.00 0.00 C ATOM 390 CG LEU A 26 10.775 6.499 -1.822 1.00 0.00 C ATOM 391 CD1 LEU A 26 9.919 5.458 -2.547 1.00 0.00 C ATOM 392 CD2 LEU A 26 12.234 6.351 -2.263 1.00 0.00 C ATOM 0 HA LEU A 26 10.181 8.383 -0.033 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.575 7.859 -2.999 1.00 0.00 H new ATOM 0 HB3 LEU A 26 11.113 8.527 -2.492 1.00 0.00 H new ATOM 0 HG LEU A 26 10.700 6.345 -0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.275 4.458 -2.299 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.880 5.561 -2.236 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.992 5.613 -3.623 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.589 5.350 -2.017 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.306 6.508 -3.339 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.847 7.090 -1.747 1.00 0.00 H new ATOM 404 N SER A 27 8.441 10.643 -0.553 1.00 0.00 N ATOM 405 CA SER A 27 8.251 12.126 -0.685 1.00 0.00 C ATOM 406 C SER A 27 9.464 12.881 -0.112 1.00 0.00 C ATOM 407 O SER A 27 10.086 13.651 -0.816 1.00 0.00 O ATOM 408 CB SER A 27 6.970 12.471 0.098 1.00 0.00 C ATOM 409 OG SER A 27 6.450 11.305 0.732 1.00 0.00 O ATOM 0 H SER A 27 7.728 10.164 -0.003 1.00 0.00 H new ATOM 0 HA SER A 27 8.161 12.421 -1.730 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.187 13.234 0.846 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.224 12.890 -0.578 1.00 0.00 H new ATOM 0 HG SER A 27 5.637 11.537 1.228 1.00 0.00 H new ATOM 415 N PRO A 28 9.772 12.635 1.146 1.00 0.00 N ATOM 416 CA PRO A 28 10.932 13.312 1.784 1.00 0.00 C ATOM 417 C PRO A 28 12.256 12.765 1.233 1.00 0.00 C ATOM 418 O PRO A 28 13.257 13.454 1.213 1.00 0.00 O ATOM 419 CB PRO A 28 10.774 12.980 3.266 1.00 0.00 C ATOM 420 CG PRO A 28 9.979 11.716 3.298 1.00 0.00 C ATOM 421 CD PRO A 28 9.090 11.723 2.081 1.00 0.00 C ATOM 0 HA PRO A 28 10.954 14.385 1.594 1.00 0.00 H new ATOM 0 HB2 PRO A 28 11.744 12.848 3.746 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.261 13.782 3.797 1.00 0.00 H new ATOM 0 HG2 PRO A 28 10.637 10.847 3.290 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.384 11.658 4.210 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.984 10.724 1.658 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.087 12.075 2.322 1.00 0.00 H new ATOM 429 N ALA A 29 12.265 11.532 0.786 1.00 0.00 N ATOM 430 CA ALA A 29 13.521 10.933 0.235 1.00 0.00 C ATOM 431 C ALA A 29 13.978 11.688 -1.021 1.00 0.00 C ATOM 432 O ALA A 29 15.112 12.118 -1.112 1.00 0.00 O ATOM 433 CB ALA A 29 13.157 9.486 -0.113 1.00 0.00 C ATOM 0 H ALA A 29 11.454 10.913 0.779 1.00 0.00 H new ATOM 0 HA ALA A 29 14.343 10.988 0.949 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.030 8.980 -0.524 1.00 0.00 H new ATOM 0 HB2 ALA A 29 12.827 8.967 0.787 1.00 0.00 H new ATOM 0 HB3 ALA A 29 12.354 9.480 -0.850 1.00 0.00 H new ATOM 439 N ILE A 30 13.104 11.854 -1.986 1.00 0.00 N ATOM 440 CA ILE A 30 13.487 12.582 -3.242 1.00 0.00 C ATOM 441 C ILE A 30 13.913 14.022 -2.922 1.00 0.00 C ATOM 442 O ILE A 30 14.811 14.564 -3.543 1.00 0.00 O ATOM 443 CB ILE A 30 12.228 12.570 -4.121 1.00 0.00 C ATOM 444 CG1 ILE A 30 11.900 11.129 -4.546 1.00 0.00 C ATOM 445 CG2 ILE A 30 12.456 13.431 -5.367 1.00 0.00 C ATOM 446 CD1 ILE A 30 13.071 10.530 -5.334 1.00 0.00 C ATOM 0 H ILE A 30 12.142 11.517 -1.960 1.00 0.00 H new ATOM 0 HA ILE A 30 14.332 12.110 -3.743 1.00 0.00 H new ATOM 0 HB ILE A 30 11.393 12.976 -3.549 1.00 0.00 H new ATOM 0 HG12 ILE A 30 11.695 10.520 -3.665 1.00 0.00 H new ATOM 0 HG13 ILE A 30 10.998 11.119 -5.157 1.00 0.00 H new ATOM 0 HG21 ILE A 30 11.559 13.419 -5.987 1.00 0.00 H new ATOM 0 HG22 ILE A 30 12.675 14.455 -5.066 1.00 0.00 H new ATOM 0 HG23 ILE A 30 13.296 13.032 -5.936 1.00 0.00 H new ATOM 0 HD11 ILE A 30 12.827 9.510 -5.629 1.00 0.00 H new ATOM 0 HD12 ILE A 30 13.256 11.131 -6.224 1.00 0.00 H new ATOM 0 HD13 ILE A 30 13.964 10.523 -4.709 1.00 0.00 H new ATOM 458 N THR A 31 13.278 14.639 -1.957 1.00 0.00 N ATOM 459 CA THR A 31 13.638 16.045 -1.584 1.00 0.00 C ATOM 460 C THR A 31 15.098 16.121 -1.111 1.00 0.00 C ATOM 461 O THR A 31 15.743 17.143 -1.241 1.00 0.00 O ATOM 462 CB THR A 31 12.680 16.422 -0.445 1.00 0.00 C ATOM 463 OG1 THR A 31 11.335 16.264 -0.879 1.00 0.00 O ATOM 464 CG2 THR A 31 12.915 17.877 -0.031 1.00 0.00 C ATOM 0 H THR A 31 12.522 14.229 -1.408 1.00 0.00 H new ATOM 0 HA THR A 31 13.547 16.725 -2.431 1.00 0.00 H new ATOM 0 HB THR A 31 12.865 15.770 0.408 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.046 15.341 -0.720 1.00 0.00 H new ATOM 0 HG21 THR A 31 12.233 18.140 0.777 1.00 0.00 H new ATOM 0 HG22 THR A 31 13.944 17.997 0.309 1.00 0.00 H new ATOM 0 HG23 THR A 31 12.736 18.531 -0.884 1.00 0.00 H new ATOM 472 N LYS A 32 15.623 15.048 -0.568 1.00 0.00 N ATOM 473 CA LYS A 32 17.042 15.059 -0.098 1.00 0.00 C ATOM 474 C LYS A 32 17.942 14.271 -1.067 1.00 0.00 C ATOM 475 O LYS A 32 19.107 14.051 -0.796 1.00 0.00 O ATOM 476 CB LYS A 32 17.007 14.391 1.281 1.00 0.00 C ATOM 477 CG LYS A 32 17.132 15.457 2.376 1.00 0.00 C ATOM 478 CD LYS A 32 15.904 16.376 2.353 1.00 0.00 C ATOM 479 CE LYS A 32 15.036 16.116 3.590 1.00 0.00 C ATOM 480 NZ LYS A 32 14.221 14.911 3.255 1.00 0.00 N ATOM 0 H LYS A 32 15.129 14.166 -0.431 1.00 0.00 H new ATOM 0 HA LYS A 32 17.451 16.068 -0.051 1.00 0.00 H new ATOM 0 HB2 LYS A 32 16.076 13.837 1.404 1.00 0.00 H new ATOM 0 HB3 LYS A 32 17.820 13.670 1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 32 17.221 14.980 3.352 1.00 0.00 H new ATOM 0 HG3 LYS A 32 18.038 16.043 2.223 1.00 0.00 H new ATOM 0 HD2 LYS A 32 16.220 17.419 2.332 1.00 0.00 H new ATOM 0 HD3 LYS A 32 15.324 16.200 1.447 1.00 0.00 H new ATOM 0 HE2 LYS A 32 15.652 15.941 4.472 1.00 0.00 H new ATOM 0 HE3 LYS A 32 14.399 16.973 3.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.257 15.029 3.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.181 14.795 2.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.656 14.068 3.681 1.00 0.00 H new ATOM 494 N TYR A 33 17.412 13.853 -2.192 1.00 0.00 N ATOM 495 CA TYR A 33 18.233 13.087 -3.181 1.00 0.00 C ATOM 496 C TYR A 33 18.675 14.006 -4.325 1.00 0.00 C ATOM 497 O TYR A 33 19.789 13.921 -4.804 1.00 0.00 O ATOM 498 CB TYR A 33 17.307 11.987 -3.710 1.00 0.00 C ATOM 499 CG TYR A 33 17.741 10.645 -3.166 1.00 0.00 C ATOM 500 CD1 TYR A 33 19.063 10.212 -3.337 1.00 0.00 C ATOM 501 CD2 TYR A 33 16.820 9.832 -2.496 1.00 0.00 C ATOM 502 CE1 TYR A 33 19.462 8.969 -2.836 1.00 0.00 C ATOM 503 CE2 TYR A 33 17.220 8.587 -1.995 1.00 0.00 C ATOM 504 CZ TYR A 33 18.541 8.156 -2.165 1.00 0.00 C ATOM 505 OH TYR A 33 18.935 6.928 -1.671 1.00 0.00 O ATOM 0 H TYR A 33 16.443 14.010 -2.468 1.00 0.00 H new ATOM 0 HA TYR A 33 19.137 12.676 -2.731 1.00 0.00 H new ATOM 0 HB2 TYR A 33 16.278 12.193 -3.416 1.00 0.00 H new ATOM 0 HB3 TYR A 33 17.330 11.973 -4.800 1.00 0.00 H new ATOM 0 HD1 TYR A 33 19.774 10.838 -3.856 1.00 0.00 H new ATOM 0 HD2 TYR A 33 15.801 10.165 -2.365 1.00 0.00 H new ATOM 0 HE1 TYR A 33 20.481 8.636 -2.967 1.00 0.00 H new ATOM 0 HE2 TYR A 33 16.509 7.959 -1.478 1.00 0.00 H new ATOM 0 HH TYR A 33 18.174 6.492 -1.233 1.00 0.00 H new ATOM 515 N VAL A 34 17.808 14.885 -4.763 1.00 0.00 N ATOM 516 CA VAL A 34 18.173 15.817 -5.875 1.00 0.00 C ATOM 517 C VAL A 34 19.174 16.875 -5.380 1.00 0.00 C ATOM 518 O VAL A 34 19.915 17.445 -6.159 1.00 0.00 O ATOM 519 CB VAL A 34 16.853 16.473 -6.303 1.00 0.00 C ATOM 520 CG1 VAL A 34 17.120 17.492 -7.414 1.00 0.00 C ATOM 521 CG2 VAL A 34 15.891 15.402 -6.825 1.00 0.00 C ATOM 0 H VAL A 34 16.862 14.998 -4.398 1.00 0.00 H new ATOM 0 HA VAL A 34 18.652 15.297 -6.705 1.00 0.00 H new ATOM 0 HB VAL A 34 16.410 16.976 -5.444 1.00 0.00 H new ATOM 0 HG11 VAL A 34 16.181 17.956 -7.716 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.802 18.259 -7.048 1.00 0.00 H new ATOM 0 HG13 VAL A 34 17.567 16.988 -8.271 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.955 15.871 -7.128 1.00 0.00 H new ATOM 0 HG22 VAL A 34 16.338 14.897 -7.681 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.694 14.675 -6.037 1.00 0.00 H new