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 Set 1.1: A 14 HIS : no HD1:sc= -1.12 X(o=-1.6,f=-1.6) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.435 X(o=-1.6,f=-1.6) USER MOD Single : A 12 HIS : no HD1:sc= -0.0113 X(o=-0.011,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.111 X(o=-0.11,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0.00438 USER MOD Single : A 31 THR OG1 : rot -95:sc= 0.735 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 -15.998 -0.922 0.782 1.00 0.00 N ATOM 111 CA GLY A 9 -15.745 -0.107 -0.443 1.00 0.00 C ATOM 112 C GLY A 9 -14.683 0.946 -0.128 1.00 0.00 C ATOM 113 O GLY A 9 -13.504 0.728 -0.337 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.410 -0.747 -1.259 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.666 0.374 -0.773 1.00 0.00 H new ATOM 117 N LEU A 10 -15.093 2.083 0.383 1.00 0.00 N ATOM 118 CA LEU A 10 -14.107 3.159 0.728 1.00 0.00 C ATOM 119 C LEU A 10 -13.075 2.627 1.730 1.00 0.00 C ATOM 120 O LEU A 10 -11.906 2.952 1.657 1.00 0.00 O ATOM 121 CB LEU A 10 -14.937 4.286 1.360 1.00 0.00 C ATOM 122 CG LEU A 10 -15.157 5.402 0.334 1.00 0.00 C ATOM 123 CD1 LEU A 10 -16.387 5.083 -0.519 1.00 0.00 C ATOM 124 CD2 LEU A 10 -15.376 6.731 1.064 1.00 0.00 C ATOM 0 H LEU A 10 -16.068 2.313 0.576 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.557 3.505 -0.147 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.897 3.897 1.700 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.424 4.681 2.237 1.00 0.00 H new ATOM 0 HG LEU A 10 -14.280 5.478 -0.309 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -16.541 5.879 -1.248 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.233 4.138 -1.040 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -17.264 5.004 0.123 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -15.533 7.525 0.334 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -16.252 6.652 1.708 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -14.500 6.962 1.670 1.00 0.00 H new ATOM 136 N LEU A 11 -13.504 1.801 2.657 1.00 0.00 N ATOM 137 CA LEU A 11 -12.555 1.228 3.664 1.00 0.00 C ATOM 138 C LEU A 11 -11.418 0.484 2.951 1.00 0.00 C ATOM 139 O LEU A 11 -10.259 0.630 3.294 1.00 0.00 O ATOM 140 CB LEU A 11 -13.397 0.251 4.500 1.00 0.00 C ATOM 141 CG LEU A 11 -13.494 0.742 5.950 1.00 0.00 C ATOM 142 CD1 LEU A 11 -12.095 0.825 6.566 1.00 0.00 C ATOM 143 CD2 LEU A 11 -14.150 2.127 5.984 1.00 0.00 C ATOM 0 H LEU A 11 -14.473 1.499 2.759 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.095 1.998 4.283 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.395 0.161 4.071 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.948 -0.742 4.474 1.00 0.00 H new ATOM 0 HG LEU A 11 -14.099 0.040 6.524 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.171 1.174 7.596 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.632 -0.161 6.551 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.485 1.521 5.991 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -14.217 2.473 7.016 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.549 2.828 5.405 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -15.151 2.066 5.556 1.00 0.00 H new ATOM 155 N HIS A 12 -11.746 -0.306 1.955 1.00 0.00 N ATOM 156 CA HIS A 12 -10.694 -1.060 1.204 1.00 0.00 C ATOM 157 C HIS A 12 -9.813 -0.090 0.408 1.00 0.00 C ATOM 158 O HIS A 12 -8.605 -0.217 0.395 1.00 0.00 O ATOM 159 CB HIS A 12 -11.459 -1.986 0.251 1.00 0.00 C ATOM 160 CG HIS A 12 -11.864 -3.242 0.975 1.00 0.00 C ATOM 161 ND1 HIS A 12 -11.839 -4.485 0.363 1.00 0.00 N ATOM 162 CD2 HIS A 12 -12.309 -3.463 2.255 1.00 0.00 C ATOM 163 CE1 HIS A 12 -12.258 -5.390 1.266 1.00 0.00 C ATOM 164 NE2 HIS A 12 -12.558 -4.820 2.437 1.00 0.00 N ATOM 0 H HIS A 12 -12.700 -0.461 1.630 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.038 -1.617 1.872 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.342 -1.477 -0.134 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.835 -2.235 -0.607 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -12.445 -2.699 3.007 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -12.342 -6.448 1.069 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -12.896 -5.280 3.282 1.00 0.00 H new ATOM 172 N LEU A 13 -10.412 0.878 -0.250 1.00 0.00 N ATOM 173 CA LEU A 13 -9.613 1.864 -1.049 1.00 0.00 C ATOM 174 C LEU A 13 -8.548 2.532 -0.167 1.00 0.00 C ATOM 175 O LEU A 13 -7.407 2.671 -0.564 1.00 0.00 O ATOM 176 CB LEU A 13 -10.630 2.899 -1.546 1.00 0.00 C ATOM 177 CG LEU A 13 -9.970 3.814 -2.585 1.00 0.00 C ATOM 178 CD1 LEU A 13 -10.824 3.849 -3.854 1.00 0.00 C ATOM 179 CD2 LEU A 13 -9.848 5.230 -2.016 1.00 0.00 C ATOM 0 H LEU A 13 -11.421 1.027 -0.268 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.084 1.387 -1.874 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.491 2.395 -1.985 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.000 3.491 -0.709 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.978 3.431 -2.825 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.354 4.500 -4.591 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -10.911 2.842 -4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.817 4.230 -3.614 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.379 5.880 -2.755 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -10.840 5.612 -1.775 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.238 5.208 -1.113 1.00 0.00 H new ATOM 191 N HIS A 14 -8.913 2.936 1.029 1.00 0.00 N ATOM 192 CA HIS A 14 -7.920 3.585 1.943 1.00 0.00 C ATOM 193 C HIS A 14 -6.768 2.610 2.232 1.00 0.00 C ATOM 194 O HIS A 14 -5.608 2.952 2.099 1.00 0.00 O ATOM 195 CB HIS A 14 -8.712 3.913 3.223 1.00 0.00 C ATOM 196 CG HIS A 14 -7.803 3.888 4.426 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.850 2.869 5.365 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.819 4.745 4.855 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.921 3.136 6.300 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.264 4.268 6.038 1.00 0.00 N ATOM 0 H HIS A 14 -9.855 2.844 1.410 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.472 4.481 1.515 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.175 4.895 3.130 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.519 3.192 3.354 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.521 5.652 4.350 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.730 2.510 7.159 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.516 4.692 6.587 1.00 0.00 H new ATOM 208 N GLN A 15 -7.086 1.397 2.618 1.00 0.00 N ATOM 209 CA GLN A 15 -6.017 0.393 2.909 1.00 0.00 C ATOM 210 C GLN A 15 -5.237 0.069 1.629 1.00 0.00 C ATOM 211 O GLN A 15 -4.043 -0.147 1.661 1.00 0.00 O ATOM 212 CB GLN A 15 -6.756 -0.851 3.417 1.00 0.00 C ATOM 213 CG GLN A 15 -6.967 -0.746 4.932 1.00 0.00 C ATOM 214 CD GLN A 15 -5.613 -0.600 5.637 1.00 0.00 C ATOM 215 OE1 GLN A 15 -5.412 0.322 6.401 1.00 0.00 O ATOM 216 NE2 GLN A 15 -4.668 -1.475 5.412 1.00 0.00 N ATOM 0 H GLN A 15 -8.041 1.060 2.744 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.296 0.760 3.640 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.717 -0.946 2.912 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.183 -1.748 3.182 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.601 0.111 5.161 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.484 -1.633 5.299 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.833 -2.251 4.771 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.765 -1.382 5.878 1.00 0.00 H new ATOM 225 N ASN A 16 -5.909 0.042 0.505 1.00 0.00 N ATOM 226 CA ASN A 16 -5.218 -0.259 -0.788 1.00 0.00 C ATOM 227 C ASN A 16 -4.153 0.805 -1.092 1.00 0.00 C ATOM 228 O ASN A 16 -3.093 0.501 -1.601 1.00 0.00 O ATOM 229 CB ASN A 16 -6.327 -0.222 -1.846 1.00 0.00 C ATOM 230 CG ASN A 16 -5.936 -1.101 -3.034 1.00 0.00 C ATOM 231 OD1 ASN A 16 -6.557 -2.115 -3.282 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.926 -0.755 -3.786 1.00 0.00 N ATOM 0 H ASN A 16 -6.911 0.216 0.427 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.704 -1.220 -0.763 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.265 -0.572 -1.416 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.492 0.803 -2.178 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.659 -1.336 -4.581 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.404 0.096 -3.579 1.00 0.00 H new ATOM 239 N ILE A 17 -4.432 2.049 -0.788 1.00 0.00 N ATOM 240 CA ILE A 17 -3.440 3.137 -1.061 1.00 0.00 C ATOM 241 C ILE A 17 -2.412 3.220 0.077 1.00 0.00 C ATOM 242 O ILE A 17 -1.225 3.326 -0.160 1.00 0.00 O ATOM 243 CB ILE A 17 -4.274 4.425 -1.145 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.117 4.414 -2.430 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.350 5.649 -1.154 1.00 0.00 C ATOM 246 CD1 ILE A 17 -4.205 4.339 -3.660 1.00 0.00 C ATOM 0 H ILE A 17 -5.305 2.359 -0.362 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.875 2.962 -1.977 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.932 4.477 -0.277 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.797 3.563 -2.420 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.732 5.313 -2.478 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.950 6.557 -1.214 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.758 5.665 -0.239 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.685 5.596 -2.016 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.814 4.332 -4.564 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.543 5.205 -3.675 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.609 3.427 -3.616 1.00 0.00 H new ATOM 258 N VAL A 18 -2.863 3.173 1.306 1.00 0.00 N ATOM 259 CA VAL A 18 -1.920 3.253 2.469 1.00 0.00 C ATOM 260 C VAL A 18 -0.967 2.052 2.478 1.00 0.00 C ATOM 261 O VAL A 18 0.188 2.172 2.840 1.00 0.00 O ATOM 262 CB VAL A 18 -2.817 3.251 3.715 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.964 3.113 4.978 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.597 4.567 3.782 1.00 0.00 C ATOM 0 H VAL A 18 -3.848 3.082 1.557 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.292 4.143 2.425 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.507 2.410 3.652 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.611 3.113 5.856 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.405 2.178 4.939 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.268 3.950 5.040 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.235 4.567 4.666 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.898 5.402 3.838 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.214 4.670 2.890 1.00 0.00 H new ATOM 274 N ASP A 19 -1.441 0.898 2.083 1.00 0.00 N ATOM 275 CA ASP A 19 -0.564 -0.317 2.067 1.00 0.00 C ATOM 276 C ASP A 19 0.515 -0.195 0.979 1.00 0.00 C ATOM 277 O ASP A 19 1.564 -0.799 1.073 1.00 0.00 O ATOM 278 CB ASP A 19 -1.502 -1.489 1.765 1.00 0.00 C ATOM 279 CG ASP A 19 -0.765 -2.809 1.987 1.00 0.00 C ATOM 280 OD1 ASP A 19 -0.772 -3.288 3.109 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.205 -3.317 1.031 1.00 0.00 O ATOM 0 H ASP A 19 -2.399 0.742 1.770 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.039 -0.449 3.013 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.381 -1.439 2.408 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.856 -1.428 0.736 1.00 0.00 H new ATOM 286 N VAL A 20 0.275 0.582 -0.046 1.00 0.00 N ATOM 287 CA VAL A 20 1.304 0.738 -1.115 1.00 0.00 C ATOM 288 C VAL A 20 2.123 2.006 -0.855 1.00 0.00 C ATOM 289 O VAL A 20 3.315 2.039 -1.082 1.00 0.00 O ATOM 290 CB VAL A 20 0.527 0.848 -2.432 1.00 0.00 C ATOM 291 CG1 VAL A 20 1.516 0.946 -3.597 1.00 0.00 C ATOM 292 CG2 VAL A 20 -0.346 -0.396 -2.621 1.00 0.00 C ATOM 0 H VAL A 20 -0.585 1.112 -0.188 1.00 0.00 H new ATOM 0 HA VAL A 20 2.001 -0.099 -1.144 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.104 1.736 -2.405 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.967 1.024 -4.535 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.143 1.828 -3.469 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.144 0.055 -3.617 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.897 -0.315 -3.558 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.286 -1.284 -2.648 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.049 -0.476 -1.792 1.00 0.00 H new ATOM 385 N LEU A 26 8.985 5.422 1.495 1.00 0.00 N ATOM 386 CA LEU A 26 9.704 5.436 2.808 1.00 0.00 C ATOM 387 C LEU A 26 11.207 5.673 2.596 1.00 0.00 C ATOM 388 O LEU A 26 12.030 5.218 3.370 1.00 0.00 O ATOM 389 CB LEU A 26 9.452 4.051 3.411 1.00 0.00 C ATOM 390 CG LEU A 26 9.133 4.195 4.902 1.00 0.00 C ATOM 391 CD1 LEU A 26 7.626 4.392 5.087 1.00 0.00 C ATOM 392 CD2 LEU A 26 9.577 2.931 5.641 1.00 0.00 C ATOM 0 HA LEU A 26 9.353 6.235 3.461 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.624 3.563 2.896 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.329 3.418 3.275 1.00 0.00 H new ATOM 0 HG LEU A 26 9.663 5.058 5.305 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.400 4.494 6.148 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.309 5.292 4.560 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.094 3.530 4.684 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.351 3.032 6.702 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.047 2.068 5.237 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.650 2.791 5.510 1.00 0.00 H new ATOM 404 N SER A 27 11.567 6.379 1.552 1.00 0.00 N ATOM 405 CA SER A 27 13.017 6.647 1.277 1.00 0.00 C ATOM 406 C SER A 27 13.509 7.895 2.037 1.00 0.00 C ATOM 407 O SER A 27 14.533 7.835 2.693 1.00 0.00 O ATOM 408 CB SER A 27 13.126 6.863 -0.239 1.00 0.00 C ATOM 409 OG SER A 27 12.134 6.094 -0.910 1.00 0.00 O ATOM 0 H SER A 27 10.919 6.783 0.876 1.00 0.00 H new ATOM 0 HA SER A 27 13.638 5.816 1.612 1.00 0.00 H new ATOM 0 HB2 SER A 27 13.000 7.920 -0.475 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.118 6.575 -0.586 1.00 0.00 H new ATOM 0 HG SER A 27 12.207 6.237 -1.877 1.00 0.00 H new ATOM 415 N PRO A 28 12.778 8.992 1.927 1.00 0.00 N ATOM 416 CA PRO A 28 13.183 10.244 2.620 1.00 0.00 C ATOM 417 C PRO A 28 12.842 10.167 4.115 1.00 0.00 C ATOM 418 O PRO A 28 12.025 10.913 4.623 1.00 0.00 O ATOM 419 CB PRO A 28 12.365 11.325 1.920 1.00 0.00 C ATOM 420 CG PRO A 28 11.164 10.621 1.370 1.00 0.00 C ATOM 421 CD PRO A 28 11.533 9.173 1.164 1.00 0.00 C ATOM 0 HA PRO A 28 14.255 10.435 2.569 1.00 0.00 H new ATOM 0 HB2 PRO A 28 12.075 12.111 2.617 1.00 0.00 H new ATOM 0 HB3 PRO A 28 12.940 11.800 1.125 1.00 0.00 H new ATOM 0 HG2 PRO A 28 10.323 10.707 2.058 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.854 11.074 0.428 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.747 8.509 1.525 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.680 8.948 0.108 1.00 0.00 H new ATOM 429 N ALA A 29 13.473 9.261 4.816 1.00 0.00 N ATOM 430 CA ALA A 29 13.216 9.105 6.282 1.00 0.00 C ATOM 431 C ALA A 29 14.294 8.210 6.904 1.00 0.00 C ATOM 432 O ALA A 29 14.892 8.549 7.908 1.00 0.00 O ATOM 433 CB ALA A 29 11.840 8.438 6.385 1.00 0.00 C ATOM 0 H ALA A 29 14.163 8.615 4.433 1.00 0.00 H new ATOM 0 HA ALA A 29 13.240 10.058 6.810 1.00 0.00 H new ATOM 0 HB1 ALA A 29 11.584 8.292 7.434 1.00 0.00 H new ATOM 0 HB2 ALA A 29 11.091 9.075 5.914 1.00 0.00 H new ATOM 0 HB3 ALA A 29 11.865 7.473 5.880 1.00 0.00 H new ATOM 439 N ILE A 30 14.547 7.070 6.306 1.00 0.00 N ATOM 440 CA ILE A 30 15.589 6.143 6.848 1.00 0.00 C ATOM 441 C ILE A 30 16.987 6.627 6.444 1.00 0.00 C ATOM 442 O ILE A 30 17.925 6.548 7.216 1.00 0.00 O ATOM 443 CB ILE A 30 15.282 4.772 6.221 1.00 0.00 C ATOM 444 CG1 ILE A 30 13.838 4.356 6.546 1.00 0.00 C ATOM 445 CG2 ILE A 30 16.249 3.720 6.772 1.00 0.00 C ATOM 446 CD1 ILE A 30 13.620 4.358 8.064 1.00 0.00 C ATOM 0 H ILE A 30 14.075 6.742 5.464 1.00 0.00 H new ATOM 0 HA ILE A 30 15.573 6.097 7.937 1.00 0.00 H new ATOM 0 HB ILE A 30 15.402 4.845 5.140 1.00 0.00 H new ATOM 0 HG12 ILE A 30 13.137 5.041 6.069 1.00 0.00 H new ATOM 0 HG13 ILE A 30 13.637 3.363 6.143 1.00 0.00 H new ATOM 0 HG21 ILE A 30 16.027 2.751 6.324 1.00 0.00 H new ATOM 0 HG22 ILE A 30 17.273 4.005 6.530 1.00 0.00 H new ATOM 0 HG23 ILE A 30 16.137 3.654 7.854 1.00 0.00 H new ATOM 0 HD11 ILE A 30 12.594 4.062 8.285 1.00 0.00 H new ATOM 0 HD12 ILE A 30 14.309 3.655 8.531 1.00 0.00 H new ATOM 0 HD13 ILE A 30 13.801 5.359 8.456 1.00 0.00 H new ATOM 458 N THR A 31 17.128 7.134 5.245 1.00 0.00 N ATOM 459 CA THR A 31 18.465 7.635 4.788 1.00 0.00 C ATOM 460 C THR A 31 18.889 8.841 5.633 1.00 0.00 C ATOM 461 O THR A 31 20.015 8.925 6.083 1.00 0.00 O ATOM 462 CB THR A 31 18.283 8.042 3.319 1.00 0.00 C ATOM 463 OG1 THR A 31 17.156 8.909 3.195 1.00 0.00 O ATOM 464 CG2 THR A 31 18.081 6.790 2.458 1.00 0.00 C ATOM 0 H THR A 31 16.376 7.224 4.561 1.00 0.00 H new ATOM 0 HA THR A 31 19.240 6.876 4.894 1.00 0.00 H new ATOM 0 HB THR A 31 19.174 8.569 2.977 1.00 0.00 H new ATOM 0 HG1 THR A 31 16.366 8.385 2.947 1.00 0.00 H new ATOM 0 HG21 THR A 31 17.952 7.082 1.416 1.00 0.00 H new ATOM 0 HG22 THR A 31 18.953 6.142 2.548 1.00 0.00 H new ATOM 0 HG23 THR A 31 17.194 6.254 2.797 1.00 0.00 H new ATOM 472 N LYS A 32 17.986 9.767 5.859 1.00 0.00 N ATOM 473 CA LYS A 32 18.325 10.967 6.688 1.00 0.00 C ATOM 474 C LYS A 32 18.636 10.545 8.129 1.00 0.00 C ATOM 475 O LYS A 32 19.394 11.195 8.824 1.00 0.00 O ATOM 476 CB LYS A 32 17.082 11.860 6.645 1.00 0.00 C ATOM 477 CG LYS A 32 17.102 12.705 5.369 1.00 0.00 C ATOM 478 CD LYS A 32 18.044 13.897 5.558 1.00 0.00 C ATOM 479 CE LYS A 32 18.591 14.340 4.197 1.00 0.00 C ATOM 480 NZ LYS A 32 19.707 15.278 4.510 1.00 0.00 N ATOM 0 H LYS A 32 17.030 9.743 5.505 1.00 0.00 H new ATOM 0 HA LYS A 32 19.206 11.487 6.311 1.00 0.00 H new ATOM 0 HB2 LYS A 32 16.181 11.248 6.674 1.00 0.00 H new ATOM 0 HB3 LYS A 32 17.056 12.507 7.522 1.00 0.00 H new ATOM 0 HG2 LYS A 32 17.430 12.099 4.525 1.00 0.00 H new ATOM 0 HG3 LYS A 32 16.096 13.056 5.137 1.00 0.00 H new ATOM 0 HD2 LYS A 32 17.513 14.721 6.034 1.00 0.00 H new ATOM 0 HD3 LYS A 32 18.866 13.623 6.220 1.00 0.00 H new ATOM 0 HE2 LYS A 32 18.945 13.487 3.618 1.00 0.00 H new ATOM 0 HE3 LYS A 32 17.819 14.830 3.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 20.130 15.622 3.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 19.340 16.084 5.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 20.430 14.783 5.069 1.00 0.00 H new ATOM 494 N TYR A 33 18.066 9.453 8.575 1.00 0.00 N ATOM 495 CA TYR A 33 18.339 8.974 9.965 1.00 0.00 C ATOM 496 C TYR A 33 19.787 8.479 10.069 1.00 0.00 C ATOM 497 O TYR A 33 20.438 8.648 11.083 1.00 0.00 O ATOM 498 CB TYR A 33 17.356 7.821 10.201 1.00 0.00 C ATOM 499 CG TYR A 33 16.654 8.022 11.523 1.00 0.00 C ATOM 500 CD1 TYR A 33 17.362 7.872 12.721 1.00 0.00 C ATOM 501 CD2 TYR A 33 15.296 8.362 11.549 1.00 0.00 C ATOM 502 CE1 TYR A 33 16.712 8.062 13.946 1.00 0.00 C ATOM 503 CE2 TYR A 33 14.646 8.551 12.773 1.00 0.00 C ATOM 504 CZ TYR A 33 15.354 8.401 13.972 1.00 0.00 C ATOM 505 OH TYR A 33 14.714 8.590 15.180 1.00 0.00 O ATOM 0 H TYR A 33 17.423 8.872 8.036 1.00 0.00 H new ATOM 0 HA TYR A 33 18.213 9.764 10.706 1.00 0.00 H new ATOM 0 HB2 TYR A 33 16.627 7.779 9.392 1.00 0.00 H new ATOM 0 HB3 TYR A 33 17.888 6.869 10.200 1.00 0.00 H new ATOM 0 HD1 TYR A 33 18.409 7.610 12.700 1.00 0.00 H new ATOM 0 HD2 TYR A 33 14.751 8.478 10.624 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.258 7.947 14.871 1.00 0.00 H new ATOM 0 HE2 TYR A 33 13.598 8.813 12.793 1.00 0.00 H new ATOM 0 HH TYR A 33 13.775 8.821 15.020 1.00 0.00 H new ATOM 515 N VAL A 34 20.295 7.877 9.020 1.00 0.00 N ATOM 516 CA VAL A 34 21.704 7.377 9.039 1.00 0.00 C ATOM 517 C VAL A 34 22.658 8.518 8.658 1.00 0.00 C ATOM 518 O VAL A 34 22.239 9.538 8.142 1.00 0.00 O ATOM 519 CB VAL A 34 21.749 6.253 7.990 1.00 0.00 C ATOM 520 CG1 VAL A 34 23.100 5.535 8.058 1.00 0.00 C ATOM 521 CG2 VAL A 34 20.629 5.238 8.260 1.00 0.00 C ATOM 0 H VAL A 34 19.791 7.710 8.149 1.00 0.00 H new ATOM 0 HA VAL A 34 22.008 7.016 10.021 1.00 0.00 H new ATOM 0 HB VAL A 34 21.614 6.691 7.001 1.00 0.00 H new ATOM 0 HG11 VAL A 34 23.127 4.740 7.313 1.00 0.00 H new ATOM 0 HG12 VAL A 34 23.901 6.247 7.858 1.00 0.00 H new ATOM 0 HG13 VAL A 34 23.235 5.107 9.051 1.00 0.00 H new ATOM 0 HG21 VAL A 34 20.668 4.446 7.513 1.00 0.00 H new ATOM 0 HG22 VAL A 34 20.760 4.807 9.253 1.00 0.00 H new ATOM 0 HG23 VAL A 34 19.663 5.740 8.207 1.00 0.00 H new