USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 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= -0.012 X(o=-0.012,f=-0.099) USER MOD Single : A 14 HIS : no HD1:sc= -2.47! C(o=-2.5!,f=-3!) USER MOD Single : A 15 GLN : amide:sc= -0.0913 X(o=-0.091,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0611 X(o=-0.061,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N GLY A 9 -15.910 -0.863 0.482 1.00 0.00 N ATOM 111 CA GLY A 9 -15.782 0.262 -0.497 1.00 0.00 C ATOM 112 C GLY A 9 -14.580 1.140 -0.134 1.00 0.00 C ATOM 113 O GLY A 9 -13.442 0.781 -0.377 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.662 -0.135 -1.505 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.693 0.860 -0.497 1.00 0.00 H new ATOM 117 N LEU A 10 -14.828 2.288 0.451 1.00 0.00 N ATOM 118 CA LEU A 10 -13.706 3.200 0.843 1.00 0.00 C ATOM 119 C LEU A 10 -12.808 2.527 1.890 1.00 0.00 C ATOM 120 O LEU A 10 -11.617 2.764 1.933 1.00 0.00 O ATOM 121 CB LEU A 10 -14.382 4.443 1.431 1.00 0.00 C ATOM 122 CG LEU A 10 -13.638 5.699 0.969 1.00 0.00 C ATOM 123 CD1 LEU A 10 -14.151 6.123 -0.409 1.00 0.00 C ATOM 124 CD2 LEU A 10 -13.878 6.832 1.971 1.00 0.00 C ATOM 0 H LEU A 10 -15.761 2.633 0.674 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.068 3.449 -0.005 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.424 4.488 1.113 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.383 4.388 2.520 1.00 0.00 H new ATOM 0 HG LEU A 10 -12.571 5.484 0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -13.620 7.017 -0.736 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -13.981 5.318 -1.124 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.218 6.336 -0.350 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -13.349 7.726 1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -14.945 7.044 2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -13.511 6.533 2.953 1.00 0.00 H new ATOM 136 N LEU A 11 -13.371 1.682 2.728 1.00 0.00 N ATOM 137 CA LEU A 11 -12.549 0.982 3.769 1.00 0.00 C ATOM 138 C LEU A 11 -11.400 0.211 3.105 1.00 0.00 C ATOM 139 O LEU A 11 -10.290 0.188 3.601 1.00 0.00 O ATOM 140 CB LEU A 11 -13.513 0.014 4.467 1.00 0.00 C ATOM 141 CG LEU A 11 -13.912 0.576 5.834 1.00 0.00 C ATOM 142 CD1 LEU A 11 -15.005 1.634 5.657 1.00 0.00 C ATOM 143 CD2 LEU A 11 -14.441 -0.557 6.717 1.00 0.00 C ATOM 0 H LEU A 11 -14.364 1.448 2.734 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.100 1.682 4.474 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.400 -0.136 3.852 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.040 -0.961 4.588 1.00 0.00 H new ATOM 0 HG LEU A 11 -13.040 1.030 6.305 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -15.287 2.032 6.632 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.631 2.442 5.029 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -15.876 1.181 5.184 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -14.725 -0.157 7.690 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -15.311 -1.012 6.243 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.664 -1.310 6.847 1.00 0.00 H new ATOM 155 N HIS A 12 -11.657 -0.408 1.977 1.00 0.00 N ATOM 156 CA HIS A 12 -10.578 -1.164 1.269 1.00 0.00 C ATOM 157 C HIS A 12 -9.776 -0.207 0.382 1.00 0.00 C ATOM 158 O HIS A 12 -8.565 -0.282 0.318 1.00 0.00 O ATOM 159 CB HIS A 12 -11.304 -2.212 0.419 1.00 0.00 C ATOM 160 CG HIS A 12 -11.044 -3.584 0.979 1.00 0.00 C ATOM 161 ND1 HIS A 12 -11.247 -3.890 2.318 1.00 0.00 N ATOM 162 CD2 HIS A 12 -10.597 -4.744 0.395 1.00 0.00 C ATOM 163 CE1 HIS A 12 -10.925 -5.186 2.491 1.00 0.00 C ATOM 164 NE2 HIS A 12 -10.522 -5.752 1.351 1.00 0.00 N ATOM 0 H HIS A 12 -12.567 -0.422 1.517 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.876 -1.631 1.960 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.375 -2.009 0.410 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.960 -2.159 -0.614 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.342 -4.857 -0.648 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.985 -5.704 3.437 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.223 -6.717 1.211 1.00 0.00 H new ATOM 172 N LEU A 13 -10.448 0.698 -0.293 1.00 0.00 N ATOM 173 CA LEU A 13 -9.734 1.679 -1.172 1.00 0.00 C ATOM 174 C LEU A 13 -8.688 2.454 -0.357 1.00 0.00 C ATOM 175 O LEU A 13 -7.570 2.653 -0.797 1.00 0.00 O ATOM 176 CB LEU A 13 -10.832 2.620 -1.683 1.00 0.00 C ATOM 177 CG LEU A 13 -10.245 3.601 -2.702 1.00 0.00 C ATOM 178 CD1 LEU A 13 -11.226 3.778 -3.864 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.004 4.955 -2.028 1.00 0.00 C ATOM 0 H LEU A 13 -11.463 0.799 -0.272 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.200 1.195 -1.990 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.634 2.042 -2.142 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.271 3.168 -0.849 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.300 3.210 -3.080 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.809 4.476 -4.589 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -11.398 2.815 -4.345 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.171 4.169 -3.486 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.586 5.653 -2.753 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -10.948 5.346 -1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.306 4.830 -1.200 1.00 0.00 H new ATOM 191 N HIS A 14 -9.046 2.882 0.831 1.00 0.00 N ATOM 192 CA HIS A 14 -8.081 3.635 1.690 1.00 0.00 C ATOM 193 C HIS A 14 -6.906 2.726 2.078 1.00 0.00 C ATOM 194 O HIS A 14 -5.758 3.087 1.908 1.00 0.00 O ATOM 195 CB HIS A 14 -8.890 4.049 2.928 1.00 0.00 C ATOM 196 CG HIS A 14 -7.964 4.529 4.016 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.398 5.795 4.003 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.499 3.923 5.157 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.634 5.908 5.105 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.660 4.795 5.844 1.00 0.00 N ATOM 0 H HIS A 14 -9.969 2.741 1.242 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.655 4.500 1.183 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.594 4.838 2.665 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.478 3.204 3.287 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.747 2.921 5.474 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.068 6.792 5.361 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.171 4.622 6.722 1.00 0.00 H new ATOM 208 N GLN A 15 -7.186 1.547 2.584 1.00 0.00 N ATOM 209 CA GLN A 15 -6.083 0.611 2.971 1.00 0.00 C ATOM 210 C GLN A 15 -5.256 0.235 1.736 1.00 0.00 C ATOM 211 O GLN A 15 -4.051 0.091 1.810 1.00 0.00 O ATOM 212 CB GLN A 15 -6.778 -0.623 3.554 1.00 0.00 C ATOM 213 CG GLN A 15 -6.032 -1.084 4.809 1.00 0.00 C ATOM 214 CD GLN A 15 -6.620 -0.388 6.040 1.00 0.00 C ATOM 215 OE1 GLN A 15 -7.422 -0.961 6.750 1.00 0.00 O ATOM 216 NE2 GLN A 15 -6.255 0.833 6.324 1.00 0.00 N ATOM 0 H GLN A 15 -8.129 1.194 2.745 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.398 1.059 3.690 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.814 -0.388 3.799 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.799 -1.424 2.816 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.114 -2.166 4.916 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.971 -0.852 4.720 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.582 1.315 5.729 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.643 1.304 7.141 1.00 0.00 H new ATOM 225 N ASN A 16 -5.897 0.088 0.599 1.00 0.00 N ATOM 226 CA ASN A 16 -5.157 -0.264 -0.654 1.00 0.00 C ATOM 227 C ASN A 16 -4.070 0.785 -0.930 1.00 0.00 C ATOM 228 O ASN A 16 -2.953 0.453 -1.273 1.00 0.00 O ATOM 229 CB ASN A 16 -6.223 -0.257 -1.760 1.00 0.00 C ATOM 230 CG ASN A 16 -5.557 -0.212 -3.140 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.953 0.557 -3.992 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.556 -1.009 -3.403 1.00 0.00 N ATOM 0 H ASN A 16 -6.905 0.197 0.486 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.655 -1.229 -0.588 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.847 -1.147 -1.679 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.879 0.605 -1.637 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.111 -0.983 -4.320 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.219 -1.657 -2.691 1.00 0.00 H new ATOM 239 N ILE A 17 -4.389 2.045 -0.771 1.00 0.00 N ATOM 240 CA ILE A 17 -3.373 3.119 -1.010 1.00 0.00 C ATOM 241 C ILE A 17 -2.465 3.260 0.222 1.00 0.00 C ATOM 242 O ILE A 17 -1.279 3.505 0.106 1.00 0.00 O ATOM 243 CB ILE A 17 -4.196 4.397 -1.238 1.00 0.00 C ATOM 244 CG1 ILE A 17 -4.891 4.325 -2.607 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.281 5.627 -1.195 1.00 0.00 C ATOM 246 CD1 ILE A 17 -3.845 4.220 -3.723 1.00 0.00 C ATOM 0 H ILE A 17 -5.310 2.378 -0.486 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.723 2.904 -1.858 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.945 4.481 -0.451 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.558 3.463 -2.640 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.508 5.211 -2.758 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.874 6.527 -1.358 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.794 5.684 -0.222 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.524 5.545 -1.975 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.347 4.170 -4.689 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.196 5.095 -3.697 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.247 3.320 -3.578 1.00 0.00 H new ATOM 258 N VAL A 18 -3.019 3.103 1.400 1.00 0.00 N ATOM 259 CA VAL A 18 -2.203 3.224 2.652 1.00 0.00 C ATOM 260 C VAL A 18 -1.182 2.080 2.756 1.00 0.00 C ATOM 261 O VAL A 18 -0.189 2.193 3.452 1.00 0.00 O ATOM 262 CB VAL A 18 -3.225 3.156 3.797 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.513 2.930 5.134 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.997 4.474 3.862 1.00 0.00 C ATOM 0 H VAL A 18 -4.006 2.895 1.550 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.624 4.147 2.675 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.908 2.327 3.611 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.250 2.884 5.936 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.958 1.992 5.097 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.823 3.752 5.322 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.724 4.430 4.673 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.302 5.294 4.041 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.517 4.638 2.918 1.00 0.00 H new ATOM 274 N ASP A 19 -1.411 0.986 2.072 1.00 0.00 N ATOM 275 CA ASP A 19 -0.445 -0.154 2.136 1.00 0.00 C ATOM 276 C ASP A 19 0.378 -0.259 0.838 1.00 0.00 C ATOM 277 O ASP A 19 1.088 -1.224 0.628 1.00 0.00 O ATOM 278 CB ASP A 19 -1.309 -1.405 2.332 1.00 0.00 C ATOM 279 CG ASP A 19 -0.655 -2.319 3.370 1.00 0.00 C ATOM 280 OD1 ASP A 19 -0.909 -2.126 4.547 1.00 0.00 O ATOM 281 OD2 ASP A 19 0.092 -3.199 2.971 1.00 0.00 O ATOM 0 H ASP A 19 -2.223 0.833 1.474 1.00 0.00 H new ATOM 0 HA ASP A 19 0.275 -0.024 2.944 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.309 -1.122 2.660 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.422 -1.934 1.386 1.00 0.00 H new ATOM 286 N VAL A 20 0.303 0.722 -0.029 1.00 0.00 N ATOM 287 CA VAL A 20 1.101 0.661 -1.294 1.00 0.00 C ATOM 288 C VAL A 20 2.156 1.780 -1.320 1.00 0.00 C ATOM 289 O VAL A 20 3.184 1.655 -1.952 1.00 0.00 O ATOM 290 CB VAL A 20 0.077 0.819 -2.429 1.00 0.00 C ATOM 291 CG1 VAL A 20 -0.140 2.300 -2.756 1.00 0.00 C ATOM 292 CG2 VAL A 20 0.591 0.094 -3.676 1.00 0.00 C ATOM 0 H VAL A 20 -0.272 1.557 0.083 1.00 0.00 H new ATOM 0 HA VAL A 20 1.652 -0.274 -1.390 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.872 0.388 -2.110 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.868 2.392 -3.562 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.511 2.817 -1.871 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.804 2.746 -3.068 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.132 0.203 -4.484 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.544 0.526 -3.981 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.727 -0.964 -3.452 1.00 0.00 H new ATOM 385 N LEU A 26 7.600 4.845 1.293 1.00 0.00 N ATOM 386 CA LEU A 26 7.514 5.198 2.750 1.00 0.00 C ATOM 387 C LEU A 26 7.004 6.637 2.934 1.00 0.00 C ATOM 388 O LEU A 26 7.474 7.368 3.788 1.00 0.00 O ATOM 389 CB LEU A 26 8.940 5.047 3.298 1.00 0.00 C ATOM 390 CG LEU A 26 9.144 3.621 3.818 1.00 0.00 C ATOM 391 CD1 LEU A 26 9.634 2.722 2.681 1.00 0.00 C ATOM 392 CD2 LEU A 26 10.186 3.634 4.940 1.00 0.00 C ATOM 0 HA LEU A 26 6.813 4.553 3.279 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.666 5.266 2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.110 5.765 4.100 1.00 0.00 H new ATOM 0 HG LEU A 26 8.198 3.237 4.200 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.778 1.708 3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.894 2.712 1.881 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.579 3.105 2.296 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.333 2.620 5.312 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.130 4.020 4.555 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.838 4.272 5.753 1.00 0.00 H new ATOM 404 N SER A 27 6.035 7.042 2.146 1.00 0.00 N ATOM 405 CA SER A 27 5.482 8.429 2.281 1.00 0.00 C ATOM 406 C SER A 27 4.890 8.625 3.685 1.00 0.00 C ATOM 407 O SER A 27 5.252 9.562 4.371 1.00 0.00 O ATOM 408 CB SER A 27 4.399 8.553 1.205 1.00 0.00 C ATOM 409 OG SER A 27 4.913 9.294 0.105 1.00 0.00 O ATOM 0 H SER A 27 5.604 6.474 1.417 1.00 0.00 H new ATOM 0 HA SER A 27 6.251 9.191 2.152 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.082 7.563 0.876 1.00 0.00 H new ATOM 0 HB3 SER A 27 3.519 9.050 1.614 1.00 0.00 H new ATOM 0 HG SER A 27 4.223 9.374 -0.586 1.00 0.00 H new ATOM 415 N PRO A 28 4.010 7.724 4.086 1.00 0.00 N ATOM 416 CA PRO A 28 3.399 7.811 5.437 1.00 0.00 C ATOM 417 C PRO A 28 4.355 7.236 6.500 1.00 0.00 C ATOM 418 O PRO A 28 3.950 6.501 7.380 1.00 0.00 O ATOM 419 CB PRO A 28 2.141 6.957 5.312 1.00 0.00 C ATOM 420 CG PRO A 28 2.422 5.982 4.209 1.00 0.00 C ATOM 421 CD PRO A 28 3.505 6.566 3.334 1.00 0.00 C ATOM 0 HA PRO A 28 3.185 8.834 5.748 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.924 6.439 6.247 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.272 7.572 5.079 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.739 5.023 4.620 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.520 5.796 3.626 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.296 5.840 3.146 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.111 6.866 2.363 1.00 0.00 H new ATOM 429 N ALA A 29 5.618 7.574 6.425 1.00 0.00 N ATOM 430 CA ALA A 29 6.609 7.064 7.419 1.00 0.00 C ATOM 431 C ALA A 29 7.513 8.217 7.873 1.00 0.00 C ATOM 432 O ALA A 29 7.623 8.503 9.049 1.00 0.00 O ATOM 433 CB ALA A 29 7.416 5.998 6.672 1.00 0.00 C ATOM 0 H ALA A 29 6.008 8.188 5.710 1.00 0.00 H new ATOM 0 HA ALA A 29 6.138 6.651 8.311 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.167 5.576 7.340 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.747 5.207 6.332 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.909 6.451 5.812 1.00 0.00 H new ATOM 439 N ILE A 30 8.140 8.894 6.940 1.00 0.00 N ATOM 440 CA ILE A 30 9.020 10.048 7.306 1.00 0.00 C ATOM 441 C ILE A 30 8.156 11.195 7.843 1.00 0.00 C ATOM 442 O ILE A 30 8.484 11.823 8.834 1.00 0.00 O ATOM 443 CB ILE A 30 9.725 10.451 6.001 1.00 0.00 C ATOM 444 CG1 ILE A 30 10.742 9.370 5.613 1.00 0.00 C ATOM 445 CG2 ILE A 30 10.458 11.783 6.193 1.00 0.00 C ATOM 446 CD1 ILE A 30 10.325 8.722 4.291 1.00 0.00 C ATOM 0 H ILE A 30 8.080 8.697 5.941 1.00 0.00 H new ATOM 0 HA ILE A 30 9.743 9.798 8.082 1.00 0.00 H new ATOM 0 HB ILE A 30 8.979 10.558 5.213 1.00 0.00 H new ATOM 0 HG12 ILE A 30 11.735 9.809 5.517 1.00 0.00 H new ATOM 0 HG13 ILE A 30 10.802 8.615 6.397 1.00 0.00 H new ATOM 0 HG21 ILE A 30 10.955 12.062 5.264 1.00 0.00 H new ATOM 0 HG22 ILE A 30 9.741 12.557 6.467 1.00 0.00 H new ATOM 0 HG23 ILE A 30 11.200 11.679 6.985 1.00 0.00 H new ATOM 0 HD11 ILE A 30 11.049 7.955 4.018 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.340 8.268 4.403 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.288 9.481 3.509 1.00 0.00 H new ATOM 458 N THR A 31 7.045 11.453 7.201 1.00 0.00 N ATOM 459 CA THR A 31 6.131 12.543 7.667 1.00 0.00 C ATOM 460 C THR A 31 5.512 12.166 9.025 1.00 0.00 C ATOM 461 O THR A 31 5.162 13.024 9.813 1.00 0.00 O ATOM 462 CB THR A 31 5.051 12.667 6.578 1.00 0.00 C ATOM 463 OG1 THR A 31 4.264 13.824 6.819 1.00 0.00 O ATOM 464 CG2 THR A 31 4.147 11.428 6.579 1.00 0.00 C ATOM 0 H THR A 31 6.729 10.954 6.370 1.00 0.00 H new ATOM 0 HA THR A 31 6.654 13.488 7.812 1.00 0.00 H new ATOM 0 HB THR A 31 5.540 12.748 5.607 1.00 0.00 H new ATOM 0 HG1 THR A 31 3.577 13.903 6.124 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.388 11.531 5.803 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.747 10.539 6.384 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.662 11.332 7.550 1.00 0.00 H new ATOM 472 N LYS A 32 5.392 10.888 9.308 1.00 0.00 N ATOM 473 CA LYS A 32 4.815 10.454 10.618 1.00 0.00 C ATOM 474 C LYS A 32 5.872 10.577 11.719 1.00 0.00 C ATOM 475 O LYS A 32 5.562 10.870 12.859 1.00 0.00 O ATOM 476 CB LYS A 32 4.408 8.988 10.422 1.00 0.00 C ATOM 477 CG LYS A 32 3.208 8.906 9.472 1.00 0.00 C ATOM 478 CD LYS A 32 1.913 9.170 10.248 1.00 0.00 C ATOM 479 CE LYS A 32 1.389 10.570 9.911 1.00 0.00 C ATOM 480 NZ LYS A 32 -0.049 10.561 10.311 1.00 0.00 N ATOM 0 H LYS A 32 5.670 10.129 8.686 1.00 0.00 H new ATOM 0 HA LYS A 32 3.965 11.068 10.916 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.245 8.420 10.016 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.155 8.540 11.383 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.317 9.636 8.670 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.169 7.922 9.005 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.165 8.419 9.993 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.096 9.087 11.319 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.943 11.338 10.452 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.500 10.786 8.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.472 11.489 10.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.554 9.826 9.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.125 10.361 11.329 1.00 0.00 H new ATOM 494 N TYR A 33 7.121 10.368 11.378 1.00 0.00 N ATOM 495 CA TYR A 33 8.217 10.486 12.391 1.00 0.00 C ATOM 496 C TYR A 33 8.346 11.943 12.860 1.00 0.00 C ATOM 497 O TYR A 33 8.737 12.210 13.979 1.00 0.00 O ATOM 498 CB TYR A 33 9.486 10.038 11.660 1.00 0.00 C ATOM 499 CG TYR A 33 10.663 10.070 12.608 1.00 0.00 C ATOM 500 CD1 TYR A 33 10.817 9.064 13.569 1.00 0.00 C ATOM 501 CD2 TYR A 33 11.600 11.108 12.524 1.00 0.00 C ATOM 502 CE1 TYR A 33 11.907 9.095 14.446 1.00 0.00 C ATOM 503 CE2 TYR A 33 12.691 11.138 13.401 1.00 0.00 C ATOM 504 CZ TYR A 33 12.844 10.132 14.362 1.00 0.00 C ATOM 505 OH TYR A 33 13.919 10.162 15.225 1.00 0.00 O ATOM 0 H TYR A 33 7.429 10.120 10.438 1.00 0.00 H new ATOM 0 HA TYR A 33 8.028 9.882 13.279 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.353 9.031 11.265 1.00 0.00 H new ATOM 0 HB3 TYR A 33 9.676 10.691 10.808 1.00 0.00 H new ATOM 0 HD1 TYR A 33 10.095 8.264 13.634 1.00 0.00 H new ATOM 0 HD2 TYR A 33 11.481 11.885 11.783 1.00 0.00 H new ATOM 0 HE1 TYR A 33 12.025 8.319 15.188 1.00 0.00 H new ATOM 0 HE2 TYR A 33 13.414 11.937 13.336 1.00 0.00 H new ATOM 0 HH TYR A 33 14.473 10.947 15.031 1.00 0.00 H new ATOM 515 N VAL A 34 8.009 12.887 12.011 1.00 0.00 N ATOM 516 CA VAL A 34 8.099 14.329 12.407 1.00 0.00 C ATOM 517 C VAL A 34 7.158 14.614 13.591 1.00 0.00 C ATOM 518 O VAL A 34 7.393 15.519 14.370 1.00 0.00 O ATOM 519 CB VAL A 34 7.662 15.121 11.167 1.00 0.00 C ATOM 520 CG1 VAL A 34 7.666 16.619 11.485 1.00 0.00 C ATOM 521 CG2 VAL A 34 8.631 14.849 10.011 1.00 0.00 C ATOM 0 H VAL A 34 7.676 12.720 11.061 1.00 0.00 H new ATOM 0 HA VAL A 34 9.105 14.604 12.726 1.00 0.00 H new ATOM 0 HB VAL A 34 6.657 14.810 10.881 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.355 17.179 10.603 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.975 16.819 12.304 1.00 0.00 H new ATOM 0 HG13 VAL A 34 8.671 16.927 11.775 1.00 0.00 H new ATOM 0 HG21 VAL A 34 8.317 15.413 9.133 1.00 0.00 H new ATOM 0 HG22 VAL A 34 9.636 15.156 10.299 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.630 13.784 9.778 1.00 0.00 H new