USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 333 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 39 THR OG1 : rot 139:sc= 0.34 USER MOD Set 1.2: A 45 THR OG1 : rot 44:sc= -0.04! USER MOD Set 2.1: A 18 HIS : no HD1:sc= -0.136 X(o=-0.055,f=-0.3) USER MOD Set 2.2: A 29 TYR OH : rot -150:sc= 0.0809 USER MOD Single : A 14 ASN : amide:sc= -0.171 K(o=-0.17,f=-1.2!) USER MOD Single : A 16 MET CE :methyl -139:sc= 0 (180deg=-1.75) USER MOD Single : A 19 GLN : amide:sc=-0.00303 X(o=-0.003,f=0) USER MOD Single : A 21 GLN : amide:sc= -2.46! C(o=-2.5!,f=-4.3!) USER MOD Single : A 23 MET CE :methyl -119:sc= -0.1 (180deg=-3.2!) USER MOD Single : A 26 GLN : amide:sc=-0.00851 X(o=-0.0085,f=0) USER MOD Single : A 30 HIS : no HD1:sc= -1.02 K(o=-1,f=-0.27) USER MOD Single : A 34 GLN : amide:sc= -1.12 K(o=-1.1,f=-2.4!) USER MOD Single : A 37 GLN : amide:sc=-0.00654 K(o=-0.0065,f=-0.59) USER MOD Single : A 41 SER OG : rot 19:sc= 1.28 USER MOD Single : A 46 THR OG1 : rot -47:sc= 0.528 USER MOD Single : A 48 ASN : amide:sc= -4.95! K(o=-4.9!,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 148 N ASN A 14 -7.604 -1.324 -2.666 1.00 0.00 N ATOM 149 CA ASN A 14 -7.335 -0.849 -4.012 1.00 0.00 C ATOM 150 C ASN A 14 -7.366 0.681 -4.024 1.00 0.00 C ATOM 151 O ASN A 14 -6.457 1.319 -4.553 1.00 0.00 O ATOM 152 CB ASN A 14 -8.394 -1.351 -4.996 1.00 0.00 C ATOM 153 CG ASN A 14 -7.759 -2.194 -6.103 1.00 0.00 C ATOM 154 OD1 ASN A 14 -6.603 -2.029 -6.458 1.00 0.00 O ATOM 155 ND2 ASN A 14 -8.575 -3.104 -6.625 1.00 0.00 N ATOM 0 HA ASN A 14 -6.357 -1.225 -4.313 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.138 -1.944 -4.464 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.918 -0.502 -5.436 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.245 -3.718 -7.370 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.531 -3.189 -6.281 1.00 0.00 H new ATOM 162 N ALA A 15 -8.421 1.224 -3.434 1.00 0.00 N ATOM 163 CA ALA A 15 -8.582 2.667 -3.370 1.00 0.00 C ATOM 164 C ALA A 15 -7.390 3.276 -2.629 1.00 0.00 C ATOM 165 O ALA A 15 -6.632 4.058 -3.201 1.00 0.00 O ATOM 166 CB ALA A 15 -9.917 3.003 -2.703 1.00 0.00 C ATOM 0 H ALA A 15 -9.172 0.691 -2.996 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.602 3.096 -4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.038 4.085 -2.655 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.733 2.572 -3.284 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.933 2.591 -1.694 1.00 0.00 H new ATOM 172 N MET A 16 -7.262 2.895 -1.366 1.00 0.00 N ATOM 173 CA MET A 16 -6.175 3.394 -0.541 1.00 0.00 C ATOM 174 C MET A 16 -4.886 3.531 -1.355 1.00 0.00 C ATOM 175 O MET A 16 -4.262 4.590 -1.362 1.00 0.00 O ATOM 176 CB MET A 16 -5.941 2.437 0.629 1.00 0.00 C ATOM 177 CG MET A 16 -6.997 2.636 1.719 1.00 0.00 C ATOM 178 SD MET A 16 -7.799 1.083 2.082 1.00 0.00 S ATOM 179 CE MET A 16 -6.554 0.324 3.112 1.00 0.00 C ATOM 0 H MET A 16 -7.893 2.247 -0.894 1.00 0.00 H new ATOM 0 HA MET A 16 -6.452 4.379 -0.166 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.970 1.407 0.273 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.947 2.602 1.046 1.00 0.00 H new ATOM 0 HG2 MET A 16 -6.531 3.033 2.620 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.735 3.368 1.392 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.465 -0.732 2.857 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.596 0.819 2.949 1.00 0.00 H new ATOM 0 HE3 MET A 16 -6.839 0.421 4.159 1.00 0.00 H new ATOM 189 N ALA A 17 -4.527 2.443 -2.020 1.00 0.00 N ATOM 190 CA ALA A 17 -3.324 2.428 -2.835 1.00 0.00 C ATOM 191 C ALA A 17 -3.246 3.722 -3.647 1.00 0.00 C ATOM 192 O ALA A 17 -2.238 4.426 -3.605 1.00 0.00 O ATOM 193 CB ALA A 17 -3.325 1.182 -3.723 1.00 0.00 C ATOM 0 H ALA A 17 -5.048 1.566 -2.011 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.435 2.380 -2.206 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.423 1.170 -4.335 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.351 0.290 -3.098 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.202 1.197 -4.370 1.00 0.00 H new ATOM 199 N HIS A 18 -4.324 3.997 -4.366 1.00 0.00 N ATOM 200 CA HIS A 18 -4.391 5.195 -5.186 1.00 0.00 C ATOM 201 C HIS A 18 -3.978 6.411 -4.354 1.00 0.00 C ATOM 202 O HIS A 18 -2.964 7.046 -4.638 1.00 0.00 O ATOM 203 CB HIS A 18 -5.779 5.349 -5.812 1.00 0.00 C ATOM 204 CG HIS A 18 -5.802 5.160 -7.310 1.00 0.00 C ATOM 205 ND1 HIS A 18 -4.873 5.744 -8.153 1.00 0.00 N ATOM 206 CD2 HIS A 18 -6.650 4.447 -8.105 1.00 0.00 C ATOM 207 CE1 HIS A 18 -5.159 5.391 -9.398 1.00 0.00 C ATOM 208 NE2 HIS A 18 -6.261 4.588 -9.366 1.00 0.00 N ATOM 0 H HIS A 18 -5.158 3.411 -4.398 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.689 5.111 -6.016 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.455 4.626 -5.355 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.165 6.340 -5.575 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.495 3.866 -7.766 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.615 5.687 -10.283 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.712 4.165 -10.178 1.00 0.00 H new ATOM 216 N GLN A 19 -4.784 6.697 -3.343 1.00 0.00 N ATOM 217 CA GLN A 19 -4.515 7.825 -2.467 1.00 0.00 C ATOM 218 C GLN A 19 -3.024 7.891 -2.130 1.00 0.00 C ATOM 219 O GLN A 19 -2.427 8.966 -2.150 1.00 0.00 O ATOM 220 CB GLN A 19 -5.362 7.746 -1.195 1.00 0.00 C ATOM 221 CG GLN A 19 -6.637 8.579 -1.333 1.00 0.00 C ATOM 222 CD GLN A 19 -6.483 9.936 -0.642 1.00 0.00 C ATOM 223 OE1 GLN A 19 -5.821 10.838 -1.129 1.00 0.00 O ATOM 224 NE2 GLN A 19 -7.129 10.030 0.516 1.00 0.00 N ATOM 0 H GLN A 19 -5.624 6.167 -3.110 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.790 8.741 -2.991 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.622 6.707 -0.991 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.781 8.102 -0.344 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.866 8.728 -2.388 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.478 8.039 -0.898 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.665 9.236 0.867 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.088 10.896 1.054 1.00 0.00 H new ATOM 233 N ILE A 20 -2.466 6.728 -1.828 1.00 0.00 N ATOM 234 CA ILE A 20 -1.056 6.641 -1.488 1.00 0.00 C ATOM 235 C ILE A 20 -0.216 6.989 -2.718 1.00 0.00 C ATOM 236 O ILE A 20 0.545 7.955 -2.701 1.00 0.00 O ATOM 237 CB ILE A 20 -0.733 5.270 -0.890 1.00 0.00 C ATOM 238 CG1 ILE A 20 -1.473 5.060 0.433 1.00 0.00 C ATOM 239 CG2 ILE A 20 0.777 5.080 -0.738 1.00 0.00 C ATOM 240 CD1 ILE A 20 -1.277 3.634 0.951 1.00 0.00 C ATOM 0 H ILE A 20 -2.965 5.838 -1.812 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.805 7.368 -0.715 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.086 4.505 -1.581 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.110 5.773 1.174 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.536 5.257 0.294 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.979 4.098 -0.311 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.253 5.156 -1.715 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.176 5.851 -0.079 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.813 3.512 1.892 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.663 2.925 0.219 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.215 3.448 1.112 1.00 0.00 H new ATOM 252 N GLN A 21 -0.382 6.182 -3.756 1.00 0.00 N ATOM 253 CA GLN A 21 0.351 6.392 -4.992 1.00 0.00 C ATOM 254 C GLN A 21 0.469 7.888 -5.292 1.00 0.00 C ATOM 255 O GLN A 21 1.529 8.362 -5.698 1.00 0.00 O ATOM 256 CB GLN A 21 -0.311 5.651 -6.156 1.00 0.00 C ATOM 257 CG GLN A 21 0.703 5.348 -7.261 1.00 0.00 C ATOM 258 CD GLN A 21 1.524 4.102 -6.925 1.00 0.00 C ATOM 259 OE1 GLN A 21 1.985 3.912 -5.811 1.00 0.00 O ATOM 260 NE2 GLN A 21 1.681 3.265 -7.947 1.00 0.00 N ATOM 0 H GLN A 21 -1.014 5.381 -3.766 1.00 0.00 H new ATOM 0 HA GLN A 21 1.355 5.985 -4.869 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.751 4.721 -5.796 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.125 6.254 -6.560 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.182 5.200 -8.207 1.00 0.00 H new ATOM 0 HG3 GLN A 21 1.368 6.201 -7.393 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.269 3.484 -8.854 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.214 2.404 -7.824 1.00 0.00 H new ATOM 269 N GLU A 22 -0.634 8.591 -5.079 1.00 0.00 N ATOM 270 CA GLU A 22 -0.667 10.023 -5.321 1.00 0.00 C ATOM 271 C GLU A 22 0.429 10.723 -4.515 1.00 0.00 C ATOM 272 O GLU A 22 1.239 11.461 -5.073 1.00 0.00 O ATOM 273 CB GLU A 22 -2.044 10.602 -4.993 1.00 0.00 C ATOM 274 CG GLU A 22 -3.058 10.262 -6.088 1.00 0.00 C ATOM 275 CD GLU A 22 -3.208 11.422 -7.075 1.00 0.00 C ATOM 276 OE1 GLU A 22 -2.325 11.540 -7.951 1.00 0.00 O ATOM 277 OE2 GLU A 22 -4.204 12.164 -6.930 1.00 0.00 O ATOM 0 H GLU A 22 -1.511 8.195 -4.741 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.479 10.198 -6.380 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.390 10.208 -4.037 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.971 11.684 -4.884 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.738 9.366 -6.620 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.024 10.036 -5.637 1.00 0.00 H new ATOM 284 N MET A 23 0.418 10.466 -3.215 1.00 0.00 N ATOM 285 CA MET A 23 1.401 11.063 -2.326 1.00 0.00 C ATOM 286 C MET A 23 2.775 10.416 -2.515 1.00 0.00 C ATOM 287 O MET A 23 3.800 11.089 -2.419 1.00 0.00 O ATOM 288 CB MET A 23 0.950 10.888 -0.875 1.00 0.00 C ATOM 289 CG MET A 23 -0.241 11.795 -0.558 1.00 0.00 C ATOM 290 SD MET A 23 -0.136 12.375 1.127 1.00 0.00 S ATOM 291 CE MET A 23 -0.530 10.869 1.999 1.00 0.00 C ATOM 0 H MET A 23 -0.256 9.853 -2.756 1.00 0.00 H new ATOM 0 HA MET A 23 1.483 12.123 -2.565 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.677 9.848 -0.698 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.777 11.119 -0.203 1.00 0.00 H new ATOM 0 HG2 MET A 23 -0.255 12.643 -1.243 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.173 11.250 -0.706 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.433 11.017 2.591 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.694 10.065 1.281 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.296 10.603 2.658 1.00 0.00 H new ATOM 301 N PHE A 24 2.751 9.118 -2.781 1.00 0.00 N ATOM 302 CA PHE A 24 3.982 8.374 -2.985 1.00 0.00 C ATOM 303 C PHE A 24 3.926 7.567 -4.284 1.00 0.00 C ATOM 304 O PHE A 24 3.699 6.358 -4.258 1.00 0.00 O ATOM 305 CB PHE A 24 4.121 7.409 -1.805 1.00 0.00 C ATOM 306 CG PHE A 24 3.827 8.044 -0.444 1.00 0.00 C ATOM 307 CD1 PHE A 24 2.541 8.269 -0.063 1.00 0.00 C ATOM 308 CD2 PHE A 24 4.851 8.383 0.384 1.00 0.00 C ATOM 309 CE1 PHE A 24 2.267 8.858 1.200 1.00 0.00 C ATOM 310 CE2 PHE A 24 4.577 8.973 1.647 1.00 0.00 C ATOM 311 CZ PHE A 24 3.291 9.197 2.028 1.00 0.00 C ATOM 0 H PHE A 24 1.899 8.563 -2.860 1.00 0.00 H new ATOM 0 HA PHE A 24 4.826 9.061 -3.051 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.445 6.567 -1.955 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.134 7.006 -1.795 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.728 8.000 -0.721 1.00 0.00 H new ATOM 0 HD2 PHE A 24 5.872 8.204 0.082 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.246 9.037 1.503 1.00 0.00 H new ATOM 0 HE2 PHE A 24 5.390 9.244 2.304 1.00 0.00 H new ATOM 0 HZ PHE A 24 3.083 9.644 2.989 1.00 0.00 H new ATOM 321 N PRO A 25 4.143 8.286 -5.417 1.00 0.00 N ATOM 322 CA PRO A 25 4.119 7.650 -6.723 1.00 0.00 C ATOM 323 C PRO A 25 5.391 6.833 -6.958 1.00 0.00 C ATOM 324 O PRO A 25 5.354 5.797 -7.620 1.00 0.00 O ATOM 325 CB PRO A 25 3.956 8.792 -7.714 1.00 0.00 C ATOM 326 CG PRO A 25 4.359 10.053 -6.967 1.00 0.00 C ATOM 327 CD PRO A 25 4.414 9.719 -5.485 1.00 0.00 C ATOM 0 HA PRO A 25 3.306 6.931 -6.826 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.584 8.640 -8.592 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.927 8.859 -8.067 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.329 10.409 -7.314 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.641 10.852 -7.152 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.389 9.958 -5.061 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.674 10.289 -4.923 1.00 0.00 H new ATOM 335 N GLN A 26 6.487 7.330 -6.402 1.00 0.00 N ATOM 336 CA GLN A 26 7.767 6.658 -6.542 1.00 0.00 C ATOM 337 C GLN A 26 7.611 5.158 -6.289 1.00 0.00 C ATOM 338 O GLN A 26 8.222 4.341 -6.978 1.00 0.00 O ATOM 339 CB GLN A 26 8.811 7.267 -5.603 1.00 0.00 C ATOM 340 CG GLN A 26 8.302 7.292 -4.161 1.00 0.00 C ATOM 341 CD GLN A 26 9.438 7.601 -3.184 1.00 0.00 C ATOM 342 OE1 GLN A 26 10.346 6.812 -2.978 1.00 0.00 O ATOM 343 NE2 GLN A 26 9.338 8.789 -2.595 1.00 0.00 N ATOM 0 H GLN A 26 6.514 8.190 -5.854 1.00 0.00 H new ATOM 0 HA GLN A 26 8.119 6.799 -7.564 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.734 6.690 -5.657 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.049 8.280 -5.926 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.518 8.042 -4.061 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.856 6.329 -3.912 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.552 9.402 -2.813 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.047 9.088 -1.926 1.00 0.00 H new ATOM 352 N VAL A 27 6.789 4.839 -5.300 1.00 0.00 N ATOM 353 CA VAL A 27 6.544 3.451 -4.948 1.00 0.00 C ATOM 354 C VAL A 27 5.513 2.859 -5.911 1.00 0.00 C ATOM 355 O VAL A 27 4.555 3.531 -6.290 1.00 0.00 O ATOM 356 CB VAL A 27 6.120 3.350 -3.481 1.00 0.00 C ATOM 357 CG1 VAL A 27 4.678 3.827 -3.294 1.00 0.00 C ATOM 358 CG2 VAL A 27 6.299 1.925 -2.955 1.00 0.00 C ATOM 0 H VAL A 27 6.284 5.519 -4.731 1.00 0.00 H new ATOM 0 HA VAL A 27 7.457 2.864 -5.049 1.00 0.00 H new ATOM 0 HB VAL A 27 6.768 4.005 -2.899 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.401 3.745 -2.243 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.595 4.866 -3.611 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.010 3.210 -3.894 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.990 1.881 -1.911 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.687 1.241 -3.543 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.347 1.636 -3.036 1.00 0.00 H new ATOM 368 N PRO A 28 5.750 1.574 -6.288 1.00 0.00 N ATOM 369 CA PRO A 28 4.853 0.884 -7.200 1.00 0.00 C ATOM 370 C PRO A 28 3.561 0.474 -6.491 1.00 0.00 C ATOM 371 O PRO A 28 3.559 0.238 -5.284 1.00 0.00 O ATOM 372 CB PRO A 28 5.652 -0.303 -7.714 1.00 0.00 C ATOM 373 CG PRO A 28 6.791 -0.498 -6.727 1.00 0.00 C ATOM 374 CD PRO A 28 6.875 0.748 -5.859 1.00 0.00 C ATOM 0 HA PRO A 28 4.526 1.514 -8.027 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.030 -1.196 -7.774 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.033 -0.112 -8.717 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.616 -1.381 -6.112 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.731 -0.659 -7.255 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.803 0.499 -4.800 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.824 1.266 -6.000 1.00 0.00 H new ATOM 382 N TYR A 29 2.493 0.401 -7.272 1.00 0.00 N ATOM 383 CA TYR A 29 1.197 0.023 -6.734 1.00 0.00 C ATOM 384 C TYR A 29 1.220 -1.413 -6.208 1.00 0.00 C ATOM 385 O TYR A 29 0.807 -1.671 -5.078 1.00 0.00 O ATOM 386 CB TYR A 29 0.214 0.110 -7.903 1.00 0.00 C ATOM 387 CG TYR A 29 -1.193 0.556 -7.501 1.00 0.00 C ATOM 388 CD1 TYR A 29 -1.479 1.899 -7.362 1.00 0.00 C ATOM 389 CD2 TYR A 29 -2.178 -0.385 -7.277 1.00 0.00 C ATOM 390 CE1 TYR A 29 -2.803 2.318 -6.983 1.00 0.00 C ATOM 391 CE2 TYR A 29 -3.502 0.034 -6.899 1.00 0.00 C ATOM 392 CZ TYR A 29 -3.750 1.365 -6.770 1.00 0.00 C ATOM 393 OH TYR A 29 -5.000 1.761 -6.412 1.00 0.00 O ATOM 0 H TYR A 29 2.499 0.597 -8.273 1.00 0.00 H new ATOM 0 HA TYR A 29 0.920 0.675 -5.905 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.607 0.806 -8.644 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.151 -0.866 -8.385 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.709 2.636 -7.538 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.955 -1.436 -7.385 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.039 3.366 -6.870 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.281 -0.692 -6.722 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.414 1.071 -5.853 1.00 0.00 H new ATOM 403 N HIS A 30 1.705 -2.311 -7.052 1.00 0.00 N ATOM 404 CA HIS A 30 1.787 -3.715 -6.686 1.00 0.00 C ATOM 405 C HIS A 30 2.231 -3.840 -5.228 1.00 0.00 C ATOM 406 O HIS A 30 1.541 -4.453 -4.415 1.00 0.00 O ATOM 407 CB HIS A 30 2.699 -4.476 -7.651 1.00 0.00 C ATOM 408 CG HIS A 30 2.933 -5.917 -7.267 1.00 0.00 C ATOM 409 ND1 HIS A 30 2.548 -6.978 -8.068 1.00 0.00 N ATOM 410 CD2 HIS A 30 3.516 -6.461 -6.161 1.00 0.00 C ATOM 411 CE1 HIS A 30 2.889 -8.106 -7.461 1.00 0.00 C ATOM 412 NE2 HIS A 30 3.489 -7.783 -6.279 1.00 0.00 N ATOM 0 H HIS A 30 2.045 -2.094 -7.989 1.00 0.00 H new ATOM 0 HA HIS A 30 0.802 -4.174 -6.770 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.263 -4.443 -8.649 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.660 -3.965 -7.706 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.930 -5.910 -5.330 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.721 -9.105 -7.836 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.856 -8.448 -5.598 1.00 0.00 H new ATOM 420 N LEU A 31 3.382 -3.249 -4.940 1.00 0.00 N ATOM 421 CA LEU A 31 3.927 -3.287 -3.594 1.00 0.00 C ATOM 422 C LEU A 31 2.898 -2.718 -2.616 1.00 0.00 C ATOM 423 O LEU A 31 2.497 -3.392 -1.668 1.00 0.00 O ATOM 424 CB LEU A 31 5.281 -2.577 -3.544 1.00 0.00 C ATOM 425 CG LEU A 31 6.497 -3.424 -3.928 1.00 0.00 C ATOM 426 CD1 LEU A 31 7.731 -2.545 -4.141 1.00 0.00 C ATOM 427 CD2 LEU A 31 6.748 -4.524 -2.895 1.00 0.00 C ATOM 0 H LEU A 31 3.952 -2.741 -5.617 1.00 0.00 H new ATOM 0 HA LEU A 31 4.121 -4.316 -3.290 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.241 -1.713 -4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.432 -2.196 -2.534 1.00 0.00 H new ATOM 0 HG LEU A 31 6.284 -3.917 -4.877 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.581 -3.171 -4.413 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.535 -1.831 -4.941 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.957 -2.006 -3.221 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.617 -5.111 -3.192 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.931 -4.073 -1.920 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.875 -5.174 -2.836 1.00 0.00 H new ATOM 439 N VAL A 32 2.499 -1.482 -2.879 1.00 0.00 N ATOM 440 CA VAL A 32 1.524 -0.814 -2.034 1.00 0.00 C ATOM 441 C VAL A 32 0.416 -1.801 -1.663 1.00 0.00 C ATOM 442 O VAL A 32 0.236 -2.126 -0.490 1.00 0.00 O ATOM 443 CB VAL A 32 0.997 0.441 -2.733 1.00 0.00 C ATOM 444 CG1 VAL A 32 -0.219 1.009 -1.998 1.00 0.00 C ATOM 445 CG2 VAL A 32 2.097 1.495 -2.870 1.00 0.00 C ATOM 0 H VAL A 32 2.834 -0.926 -3.666 1.00 0.00 H new ATOM 0 HA VAL A 32 1.988 -0.482 -1.105 1.00 0.00 H new ATOM 0 HB VAL A 32 0.679 0.157 -3.736 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.573 1.900 -2.516 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.013 0.262 -1.976 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.062 1.270 -0.978 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.696 2.377 -3.370 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.460 1.773 -1.880 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.920 1.088 -3.457 1.00 0.00 H new ATOM 455 N LEU A 33 -0.299 -2.251 -2.684 1.00 0.00 N ATOM 456 CA LEU A 33 -1.385 -3.195 -2.480 1.00 0.00 C ATOM 457 C LEU A 33 -0.952 -4.250 -1.460 1.00 0.00 C ATOM 458 O LEU A 33 -1.452 -4.274 -0.336 1.00 0.00 O ATOM 459 CB LEU A 33 -1.843 -3.782 -3.816 1.00 0.00 C ATOM 460 CG LEU A 33 -2.912 -2.986 -4.567 1.00 0.00 C ATOM 461 CD1 LEU A 33 -3.209 -3.617 -5.929 1.00 0.00 C ATOM 462 CD2 LEU A 33 -4.176 -2.831 -3.720 1.00 0.00 C ATOM 0 H LEU A 33 -0.147 -1.979 -3.655 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.257 -2.689 -2.066 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.972 -3.883 -4.463 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.225 -4.787 -3.637 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.524 -1.984 -4.753 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.972 -3.032 -6.442 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.299 -3.633 -6.529 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.568 -4.636 -5.787 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.920 -2.261 -4.277 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.577 -3.816 -3.481 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.933 -2.305 -2.797 1.00 0.00 H new ATOM 474 N GLN A 34 -0.028 -5.097 -1.889 1.00 0.00 N ATOM 475 CA GLN A 34 0.477 -6.153 -1.027 1.00 0.00 C ATOM 476 C GLN A 34 0.631 -5.640 0.406 1.00 0.00 C ATOM 477 O GLN A 34 -0.106 -6.055 1.300 1.00 0.00 O ATOM 478 CB GLN A 34 1.802 -6.705 -1.557 1.00 0.00 C ATOM 479 CG GLN A 34 1.936 -8.198 -1.247 1.00 0.00 C ATOM 480 CD GLN A 34 3.286 -8.503 -0.594 1.00 0.00 C ATOM 481 OE1 GLN A 34 3.625 -7.990 0.460 1.00 0.00 O ATOM 482 NE2 GLN A 34 4.034 -9.365 -1.276 1.00 0.00 N ATOM 0 H GLN A 34 0.384 -5.074 -2.822 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.245 -6.970 -1.024 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.862 -6.546 -2.634 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.633 -6.160 -1.108 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.129 -8.509 -0.584 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.834 -8.775 -2.166 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.690 -9.757 -2.152 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.952 -9.634 -0.923 1.00 0.00 H new ATOM 491 N ASP A 35 1.592 -4.745 0.581 1.00 0.00 N ATOM 492 CA ASP A 35 1.851 -4.171 1.890 1.00 0.00 C ATOM 493 C ASP A 35 0.522 -3.802 2.553 1.00 0.00 C ATOM 494 O ASP A 35 0.322 -4.065 3.738 1.00 0.00 O ATOM 495 CB ASP A 35 2.692 -2.898 1.777 1.00 0.00 C ATOM 496 CG ASP A 35 3.692 -2.680 2.914 1.00 0.00 C ATOM 497 OD1 ASP A 35 3.277 -2.076 3.926 1.00 0.00 O ATOM 498 OD2 ASP A 35 4.849 -3.122 2.744 1.00 0.00 O ATOM 0 H ASP A 35 2.201 -4.403 -0.162 1.00 0.00 H new ATOM 0 HA ASP A 35 2.393 -4.910 2.480 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.237 -2.924 0.834 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.021 -2.040 1.734 1.00 0.00 H new ATOM 503 N LEU A 36 -0.351 -3.200 1.759 1.00 0.00 N ATOM 504 CA LEU A 36 -1.655 -2.793 2.254 1.00 0.00 C ATOM 505 C LEU A 36 -2.391 -4.016 2.805 1.00 0.00 C ATOM 506 O LEU A 36 -3.020 -3.943 3.860 1.00 0.00 O ATOM 507 CB LEU A 36 -2.431 -2.046 1.168 1.00 0.00 C ATOM 508 CG LEU A 36 -2.816 -0.601 1.492 1.00 0.00 C ATOM 509 CD1 LEU A 36 -1.627 0.341 1.292 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.036 -0.163 0.679 1.00 0.00 C ATOM 0 H LEU A 36 -0.181 -2.984 0.777 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.547 -2.088 3.078 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.833 -2.046 0.257 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.342 -2.604 0.951 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.095 -0.550 2.545 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.928 1.362 1.529 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.811 0.041 1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.295 0.292 0.255 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.288 0.868 0.928 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.809 -0.234 -0.385 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.881 -0.810 0.913 1.00 0.00 H new ATOM 522 N GLN A 37 -2.289 -5.111 2.067 1.00 0.00 N ATOM 523 CA GLN A 37 -2.937 -6.348 2.469 1.00 0.00 C ATOM 524 C GLN A 37 -2.299 -6.890 3.749 1.00 0.00 C ATOM 525 O GLN A 37 -2.812 -7.831 4.352 1.00 0.00 O ATOM 526 CB GLN A 37 -2.880 -7.386 1.346 1.00 0.00 C ATOM 527 CG GLN A 37 -3.996 -7.151 0.325 1.00 0.00 C ATOM 528 CD GLN A 37 -4.370 -8.452 -0.388 1.00 0.00 C ATOM 529 OE1 GLN A 37 -3.605 -9.401 -0.444 1.00 0.00 O ATOM 530 NE2 GLN A 37 -5.585 -8.443 -0.928 1.00 0.00 N ATOM 0 H GLN A 37 -1.767 -5.168 1.192 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.987 -6.136 2.671 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.911 -7.337 0.849 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.972 -8.387 1.766 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.873 -6.742 0.827 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.674 -6.411 -0.407 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.174 -7.615 -0.844 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.928 -9.264 -1.426 1.00 0.00 H new ATOM 539 N LEU A 38 -1.189 -6.272 4.127 1.00 0.00 N ATOM 540 CA LEU A 38 -0.475 -6.681 5.325 1.00 0.00 C ATOM 541 C LEU A 38 -0.705 -5.646 6.428 1.00 0.00 C ATOM 542 O LEU A 38 -1.219 -5.975 7.496 1.00 0.00 O ATOM 543 CB LEU A 38 1.001 -6.928 5.011 1.00 0.00 C ATOM 544 CG LEU A 38 1.311 -7.437 3.601 1.00 0.00 C ATOM 545 CD1 LEU A 38 2.720 -8.031 3.530 1.00 0.00 C ATOM 546 CD2 LEU A 38 0.246 -8.429 3.130 1.00 0.00 C ATOM 0 H LEU A 38 -0.767 -5.491 3.625 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.861 -7.631 5.693 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.546 -5.997 5.168 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.389 -7.650 5.730 1.00 0.00 H new ATOM 0 HG LEU A 38 1.285 -6.588 2.918 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.915 -8.385 2.518 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.451 -7.267 3.794 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.799 -8.865 4.228 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.490 -8.775 2.126 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.216 -9.280 3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.728 -7.939 3.118 1.00 0.00 H new ATOM 558 N THR A 39 -0.312 -4.416 6.132 1.00 0.00 N ATOM 559 CA THR A 39 -0.468 -3.330 7.085 1.00 0.00 C ATOM 560 C THR A 39 -1.946 -2.967 7.242 1.00 0.00 C ATOM 561 O THR A 39 -2.412 -2.717 8.353 1.00 0.00 O ATOM 562 CB THR A 39 0.398 -2.160 6.615 1.00 0.00 C ATOM 563 OG1 THR A 39 0.068 -2.015 5.236 1.00 0.00 O ATOM 564 CG2 THR A 39 1.890 -2.502 6.607 1.00 0.00 C ATOM 0 H THR A 39 0.114 -4.147 5.245 1.00 0.00 H new ATOM 0 HA THR A 39 -0.130 -3.624 8.079 1.00 0.00 H new ATOM 0 HB THR A 39 0.226 -1.299 7.261 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.006 -1.063 5.016 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.460 -1.638 6.266 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.207 -2.771 7.615 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.067 -3.342 5.935 1.00 0.00 H new ATOM 572 N ARG A 40 -2.641 -2.950 6.115 1.00 0.00 N ATOM 573 CA ARG A 40 -4.057 -2.622 6.114 1.00 0.00 C ATOM 574 C ARG A 40 -4.274 -1.208 6.657 1.00 0.00 C ATOM 575 O ARG A 40 -5.232 -0.961 7.387 1.00 0.00 O ATOM 576 CB ARG A 40 -4.853 -3.615 6.962 1.00 0.00 C ATOM 577 CG ARG A 40 -4.787 -5.022 6.365 1.00 0.00 C ATOM 578 CD ARG A 40 -4.126 -6.000 7.338 1.00 0.00 C ATOM 579 NE ARG A 40 -5.099 -7.033 7.758 1.00 0.00 N ATOM 580 CZ ARG A 40 -6.104 -6.814 8.616 1.00 0.00 C ATOM 581 NH1 ARG A 40 -6.275 -5.597 9.151 1.00 0.00 N ATOM 582 NH2 ARG A 40 -6.939 -7.811 8.939 1.00 0.00 N ATOM 0 H ARG A 40 -2.251 -3.158 5.196 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.410 -2.678 5.084 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.459 -3.628 7.978 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.892 -3.292 7.027 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.793 -5.366 6.125 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.226 -4.998 5.430 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.265 -6.471 6.864 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.755 -5.462 8.211 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.998 -7.971 7.370 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -5.640 -4.838 8.905 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.040 -5.430 9.804 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.809 -8.737 8.531 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.704 -7.644 9.592 1.00 0.00 H new ATOM 596 N SER A 41 -3.369 -0.318 6.279 1.00 0.00 N ATOM 597 CA SER A 41 -3.450 1.065 6.719 1.00 0.00 C ATOM 598 C SER A 41 -2.384 1.903 6.011 1.00 0.00 C ATOM 599 O SER A 41 -1.206 1.841 6.361 1.00 0.00 O ATOM 600 CB SER A 41 -3.286 1.170 8.237 1.00 0.00 C ATOM 601 OG SER A 41 -4.513 0.941 8.924 1.00 0.00 O ATOM 0 H SER A 41 -2.576 -0.527 5.673 1.00 0.00 H new ATOM 0 HA SER A 41 -4.436 1.449 6.459 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.543 0.447 8.572 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.906 2.159 8.493 1.00 0.00 H new ATOM 0 HG SER A 41 -5.137 0.472 8.331 1.00 0.00 H new ATOM 607 N VAL A 42 -2.835 2.667 5.027 1.00 0.00 N ATOM 608 CA VAL A 42 -1.935 3.516 4.266 1.00 0.00 C ATOM 609 C VAL A 42 -0.899 4.130 5.210 1.00 0.00 C ATOM 610 O VAL A 42 0.253 4.328 4.829 1.00 0.00 O ATOM 611 CB VAL A 42 -2.735 4.566 3.492 1.00 0.00 C ATOM 612 CG1 VAL A 42 -3.914 3.926 2.758 1.00 0.00 C ATOM 613 CG2 VAL A 42 -3.210 5.686 4.420 1.00 0.00 C ATOM 0 H VAL A 42 -3.812 2.716 4.739 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.392 2.929 3.525 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.075 5.006 2.745 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.466 4.694 2.216 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.543 3.181 2.054 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.575 3.446 3.480 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.776 6.419 3.845 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.846 5.267 5.200 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.347 6.171 4.877 1.00 0.00 H new ATOM 623 N GLU A 43 -1.347 4.413 6.425 1.00 0.00 N ATOM 624 CA GLU A 43 -0.474 5.000 7.426 1.00 0.00 C ATOM 625 C GLU A 43 0.739 4.098 7.668 1.00 0.00 C ATOM 626 O GLU A 43 1.864 4.461 7.328 1.00 0.00 O ATOM 627 CB GLU A 43 -1.231 5.260 8.730 1.00 0.00 C ATOM 628 CG GLU A 43 -1.201 6.745 9.095 1.00 0.00 C ATOM 629 CD GLU A 43 -1.903 6.996 10.431 1.00 0.00 C ATOM 630 OE1 GLU A 43 -3.149 6.898 10.444 1.00 0.00 O ATOM 631 OE2 GLU A 43 -1.179 7.281 11.409 1.00 0.00 O ATOM 0 H GLU A 43 -2.303 4.246 6.738 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.120 5.960 7.052 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.264 4.928 8.627 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.787 4.675 9.535 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.168 7.088 9.153 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.686 7.326 8.311 1.00 0.00 H new ATOM 638 N ILE A 44 0.468 2.940 8.252 1.00 0.00 N ATOM 639 CA ILE A 44 1.523 1.984 8.543 1.00 0.00 C ATOM 640 C ILE A 44 2.203 1.570 7.237 1.00 0.00 C ATOM 641 O ILE A 44 3.318 1.050 7.251 1.00 0.00 O ATOM 642 CB ILE A 44 0.971 0.806 9.349 1.00 0.00 C ATOM 643 CG1 ILE A 44 0.538 1.254 10.747 1.00 0.00 C ATOM 644 CG2 ILE A 44 1.980 -0.343 9.402 1.00 0.00 C ATOM 645 CD1 ILE A 44 -0.845 0.700 11.096 1.00 0.00 C ATOM 0 H ILE A 44 -0.467 2.642 8.531 1.00 0.00 H new ATOM 0 HA ILE A 44 2.288 2.440 9.171 1.00 0.00 H new ATOM 0 HB ILE A 44 0.083 0.431 8.841 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.266 0.914 11.483 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.520 2.343 10.795 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.563 -1.167 9.981 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.197 -0.684 8.390 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.900 0.002 9.874 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.129 1.033 12.094 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.575 1.061 10.372 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.817 -0.389 11.071 1.00 0.00 H new ATOM 657 N THR A 45 1.504 1.815 6.138 1.00 0.00 N ATOM 658 CA THR A 45 2.027 1.474 4.826 1.00 0.00 C ATOM 659 C THR A 45 3.148 2.439 4.432 1.00 0.00 C ATOM 660 O THR A 45 4.256 2.011 4.113 1.00 0.00 O ATOM 661 CB THR A 45 0.858 1.465 3.839 1.00 0.00 C ATOM 662 OG1 THR A 45 -0.162 0.736 4.517 1.00 0.00 O ATOM 663 CG2 THR A 45 1.151 0.626 2.594 1.00 0.00 C ATOM 0 H THR A 45 0.579 2.246 6.130 1.00 0.00 H new ATOM 0 HA THR A 45 2.479 0.482 4.825 1.00 0.00 H new ATOM 0 HB THR A 45 0.625 2.487 3.541 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.207 1.028 5.451 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.290 0.653 1.926 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.022 1.031 2.079 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.350 -0.404 2.888 1.00 0.00 H new ATOM 671 N THR A 46 2.820 3.722 4.466 1.00 0.00 N ATOM 672 CA THR A 46 3.785 4.751 4.116 1.00 0.00 C ATOM 673 C THR A 46 4.978 4.709 5.072 1.00 0.00 C ATOM 674 O THR A 46 6.116 4.934 4.660 1.00 0.00 O ATOM 675 CB THR A 46 3.058 6.097 4.108 1.00 0.00 C ATOM 676 OG1 THR A 46 2.754 6.335 5.480 1.00 0.00 O ATOM 677 CG2 THR A 46 1.689 6.020 3.430 1.00 0.00 C ATOM 0 H THR A 46 1.899 4.073 4.731 1.00 0.00 H new ATOM 0 HA THR A 46 4.200 4.584 3.122 1.00 0.00 H new ATOM 0 HB THR A 46 3.673 6.839 3.598 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.371 5.524 5.875 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.216 7.002 3.452 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.813 5.700 2.395 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.061 5.303 3.959 1.00 0.00 H new ATOM 685 N ASP A 47 4.679 4.421 6.330 1.00 0.00 N ATOM 686 CA ASP A 47 5.713 4.348 7.347 1.00 0.00 C ATOM 687 C ASP A 47 6.887 3.523 6.816 1.00 0.00 C ATOM 688 O ASP A 47 8.028 3.722 7.231 1.00 0.00 O ATOM 689 CB ASP A 47 5.192 3.666 8.614 1.00 0.00 C ATOM 690 CG ASP A 47 6.068 3.851 9.855 1.00 0.00 C ATOM 691 OD1 ASP A 47 6.214 5.017 10.278 1.00 0.00 O ATOM 692 OD2 ASP A 47 6.572 2.820 10.352 1.00 0.00 O ATOM 0 H ASP A 47 3.735 4.235 6.668 1.00 0.00 H new ATOM 0 HA ASP A 47 6.023 5.365 7.586 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.195 4.049 8.831 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.087 2.599 8.417 1.00 0.00 H new ATOM 697 N ASN A 48 6.568 2.615 5.906 1.00 0.00 N ATOM 698 CA ASN A 48 7.582 1.759 5.314 1.00 0.00 C ATOM 699 C ASN A 48 8.366 2.554 4.268 1.00 0.00 C ATOM 700 O ASN A 48 9.587 2.436 4.181 1.00 0.00 O ATOM 701 CB ASN A 48 6.948 0.555 4.616 1.00 0.00 C ATOM 702 CG ASN A 48 5.899 -0.109 5.511 1.00 0.00 C ATOM 703 OD1 ASN A 48 6.142 -0.429 6.663 1.00 0.00 O ATOM 704 ND2 ASN A 48 4.724 -0.297 4.919 1.00 0.00 N ATOM 0 H ASN A 48 5.621 2.453 5.564 1.00 0.00 H new ATOM 0 HA ASN A 48 8.236 1.409 6.113 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.485 0.874 3.682 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.721 -0.169 4.358 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.958 -0.733 5.433 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.588 -0.005 3.951 1.00 0.00 H new ATOM 711 N ILE A 49 7.632 3.346 3.500 1.00 0.00 N ATOM 712 CA ILE A 49 8.243 4.160 2.463 1.00 0.00 C ATOM 713 C ILE A 49 8.911 5.378 3.105 1.00 0.00 C ATOM 714 O ILE A 49 10.099 5.619 2.898 1.00 0.00 O ATOM 715 CB ILE A 49 7.215 4.517 1.388 1.00 0.00 C ATOM 716 CG1 ILE A 49 6.535 3.261 0.841 1.00 0.00 C ATOM 717 CG2 ILE A 49 7.853 5.354 0.277 1.00 0.00 C ATOM 718 CD1 ILE A 49 5.028 3.479 0.681 1.00 0.00 C ATOM 0 H ILE A 49 6.619 3.441 3.575 1.00 0.00 H new ATOM 0 HA ILE A 49 9.025 3.601 1.950 1.00 0.00 H new ATOM 0 HB ILE A 49 6.438 5.129 1.847 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.972 2.996 -0.122 1.00 0.00 H new ATOM 0 HG13 ILE A 49 6.715 2.423 1.514 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.101 5.595 -0.475 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.252 6.276 0.700 1.00 0.00 H new ATOM 0 HG23 ILE A 49 8.661 4.788 -0.186 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.568 2.571 0.291 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.590 3.720 1.650 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.851 4.302 -0.011 1.00 0.00 H new ATOM 730 N LEU A 50 8.118 6.114 3.870 1.00 0.00 N ATOM 731 CA LEU A 50 8.617 7.300 4.542 1.00 0.00 C ATOM 732 C LEU A 50 9.955 6.977 5.212 1.00 0.00 C ATOM 733 O LEU A 50 10.968 7.609 4.919 1.00 0.00 O ATOM 734 CB LEU A 50 7.565 7.853 5.505 1.00 0.00 C ATOM 735 CG LEU A 50 6.485 8.740 4.882 1.00 0.00 C ATOM 736 CD1 LEU A 50 5.088 8.191 5.176 1.00 0.00 C ATOM 737 CD2 LEU A 50 6.637 10.193 5.338 1.00 0.00 C ATOM 0 H LEU A 50 7.133 5.911 4.039 1.00 0.00 H new ATOM 0 HA LEU A 50 8.805 8.095 3.821 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.077 7.013 5.999 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.075 8.426 6.279 1.00 0.00 H new ATOM 0 HG LEU A 50 6.615 8.727 3.800 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.339 8.840 4.722 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.997 7.187 4.762 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.931 8.154 6.254 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.857 10.801 4.880 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.548 10.245 6.423 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.614 10.569 5.036 1.00 0.00 H new ATOM 749 N GLU A 51 9.913 5.993 6.098 1.00 0.00 N ATOM 750 CA GLU A 51 11.109 5.578 6.812 1.00 0.00 C ATOM 751 C GLU A 51 12.135 4.998 5.836 1.00 0.00 C ATOM 752 O GLU A 51 13.339 5.077 6.075 1.00 0.00 O ATOM 753 CB GLU A 51 10.769 4.572 7.913 1.00 0.00 C ATOM 754 CG GLU A 51 10.771 3.142 7.369 1.00 0.00 C ATOM 755 CD GLU A 51 10.450 2.134 8.475 1.00 0.00 C ATOM 756 OE1 GLU A 51 9.243 1.883 8.681 1.00 0.00 O ATOM 757 OE2 GLU A 51 11.419 1.638 9.088 1.00 0.00 O ATOM 0 H GLU A 51 9.070 5.471 6.338 1.00 0.00 H new ATOM 0 HA GLU A 51 11.546 6.455 7.290 1.00 0.00 H new ATOM 0 HB2 GLU A 51 11.492 4.657 8.724 1.00 0.00 H new ATOM 0 HB3 GLU A 51 9.790 4.804 8.333 1.00 0.00 H new ATOM 0 HG2 GLU A 51 10.038 3.053 6.567 1.00 0.00 H new ATOM 0 HG3 GLU A 51 11.745 2.915 6.937 1.00 0.00 H new ATOM 764 N GLY A 52 11.620 4.426 4.757 1.00 0.00 N ATOM 765 CA GLY A 52 12.476 3.833 3.744 1.00 0.00 C ATOM 766 C GLY A 52 12.730 2.353 4.039 1.00 0.00 C ATOM 767 O GLY A 52 13.716 2.005 4.688 1.00 0.00 O ATOM 0 H GLY A 52 10.621 4.361 4.563 1.00 0.00 H new ATOM 0 HA2 GLY A 52 12.011 3.938 2.764 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.425 4.368 3.706 1.00 0.00 H new ATOM 771 N ARG A 53 11.823 1.521 3.549 1.00 0.00 N ATOM 772 CA ARG A 53 11.935 0.086 3.752 1.00 0.00 C ATOM 773 C ARG A 53 11.754 -0.654 2.426 1.00 0.00 C ATOM 774 O ARG A 53 12.680 -1.301 1.940 1.00 0.00 O ATOM 775 CB ARG A 53 10.891 -0.412 4.754 1.00 0.00 C ATOM 776 CG ARG A 53 11.561 -1.044 5.976 1.00 0.00 C ATOM 777 CD ARG A 53 10.953 -2.413 6.288 1.00 0.00 C ATOM 778 NE ARG A 53 11.290 -2.812 7.672 1.00 0.00 N ATOM 779 CZ ARG A 53 10.698 -3.820 8.328 1.00 0.00 C ATOM 780 NH1 ARG A 53 9.737 -4.536 7.730 1.00 0.00 N ATOM 781 NH2 ARG A 53 11.068 -4.111 9.583 1.00 0.00 N ATOM 0 H ARG A 53 11.007 1.813 3.012 1.00 0.00 H new ATOM 0 HA ARG A 53 12.929 -0.116 4.151 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.260 0.419 5.070 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.240 -1.142 4.273 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.631 -1.150 5.795 1.00 0.00 H new ATOM 0 HG3 ARG A 53 11.447 -0.387 6.838 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.871 -2.376 6.165 1.00 0.00 H new ATOM 0 HD3 ARG A 53 11.329 -3.156 5.585 1.00 0.00 H new ATOM 0 HE ARG A 53 12.018 -2.288 8.157 1.00 0.00 H new ATOM 0 HH11 ARG A 53 9.455 -4.314 6.775 1.00 0.00 H new ATOM 0 HH12 ARG A 53 9.287 -5.303 8.230 1.00 0.00 H new ATOM 0 HH21 ARG A 53 11.800 -3.566 10.038 1.00 0.00 H new ATOM 0 HH22 ARG A 53 10.618 -4.878 10.083 1.00 0.00 H new ATOM 795 N ILE A 54 10.554 -0.533 1.877 1.00 0.00 N ATOM 796 CA ILE A 54 10.239 -1.182 0.616 1.00 0.00 C ATOM 797 C ILE A 54 11.121 -0.596 -0.489 1.00 0.00 C ATOM 798 O ILE A 54 10.791 0.437 -1.069 1.00 0.00 O ATOM 799 CB ILE A 54 8.740 -1.085 0.323 1.00 0.00 C ATOM 800 CG1 ILE A 54 7.923 -1.794 1.405 1.00 0.00 C ATOM 801 CG2 ILE A 54 8.420 -1.615 -1.076 1.00 0.00 C ATOM 802 CD1 ILE A 54 6.626 -1.037 1.696 1.00 0.00 C ATOM 0 H ILE A 54 9.788 0.005 2.283 1.00 0.00 H new ATOM 0 HA ILE A 54 10.461 -2.248 0.670 1.00 0.00 H new ATOM 0 HB ILE A 54 8.455 -0.033 0.342 1.00 0.00 H new ATOM 0 HG12 ILE A 54 7.691 -2.810 1.084 1.00 0.00 H new ATOM 0 HG13 ILE A 54 8.514 -1.875 2.317 1.00 0.00 H new ATOM 0 HG21 ILE A 54 7.348 -1.535 -1.259 1.00 0.00 H new ATOM 0 HG22 ILE A 54 8.960 -1.029 -1.819 1.00 0.00 H new ATOM 0 HG23 ILE A 54 8.723 -2.660 -1.148 1.00 0.00 H new ATOM 0 HD11 ILE A 54 6.064 -1.562 2.468 1.00 0.00 H new ATOM 0 HD12 ILE A 54 6.862 -0.030 2.040 1.00 0.00 H new ATOM 0 HD13 ILE A 54 6.027 -0.979 0.787 1.00 0.00 H new