USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 359 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 : P 9 THR OG1 : rot 180:sc= 0.29 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 12 GLN : amide:sc= 1.26 K(o=1.3,f=-3.9!) USER MOD Single : P 14 GLN : amide:sc= 0.844 K(o=0.84,f=-0.035) USER MOD Single : P 19 THR OG1 : rot 180:sc= 0 USER MOD Single : P 21 GLN : amide:sc= 0.903 K(o=0.9,f=-0.056) USER MOD Single : P 23 ASN : amide:sc= 0.0293 K(o=0.029,f=-4.2!) USER MOD Single : P 24 HIS : no HD1:sc= -0.0394 X(o=-0.039,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -118:sc= 0 (180deg=-0.0392) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 30 THR OG1 : rot -160:sc= 0.773 USER MOD Single : P 38 THR OG1 : rot -95:sc= 0.823 USER MOD Single : P 39 ASN : amide:sc=-0.00794 K(o=-0.0079,f=-0.92) USER MOD Single : P 41 THR OG1 : rot 180:sc= 0 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 0.995 K(o=0.99,f=0) USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -2.670 5.017 10.245 1.00 0.00 N ATOM 159 CA PHE P 8 -2.308 5.497 8.906 1.00 0.00 C ATOM 160 C PHE P 8 -1.762 6.935 8.921 1.00 0.00 C ATOM 161 O PHE P 8 -2.020 7.704 9.852 1.00 0.00 O ATOM 162 CB PHE P 8 -3.520 5.395 7.969 1.00 0.00 C ATOM 163 CG PHE P 8 -4.071 3.991 7.793 1.00 0.00 C ATOM 164 CD1 PHE P 8 -3.550 3.153 6.790 1.00 0.00 C ATOM 165 CD2 PHE P 8 -5.100 3.519 8.632 1.00 0.00 C ATOM 166 CE1 PHE P 8 -4.049 1.848 6.632 1.00 0.00 C ATOM 167 CE2 PHE P 8 -5.588 2.208 8.484 1.00 0.00 C ATOM 168 CZ PHE P 8 -5.059 1.371 7.486 1.00 0.00 C ATOM 0 HA PHE P 8 -1.505 4.858 8.538 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.313 6.036 8.353 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.239 5.786 6.991 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -2.766 3.513 6.141 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -5.515 4.166 9.391 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -3.656 1.211 5.853 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -6.368 1.845 9.136 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.428 0.362 7.375 1.00 0.00 H new ATOM 178 N THR P 9 -1.051 7.320 7.859 1.00 0.00 N ATOM 179 CA THR P 9 -0.573 8.697 7.636 1.00 0.00 C ATOM 180 C THR P 9 -1.494 9.458 6.690 1.00 0.00 C ATOM 181 O THR P 9 -2.173 8.864 5.847 1.00 0.00 O ATOM 182 CB THR P 9 0.870 8.769 7.100 1.00 0.00 C ATOM 183 OG1 THR P 9 0.912 8.544 5.706 1.00 0.00 O ATOM 184 CG2 THR P 9 1.816 7.774 7.766 1.00 0.00 C ATOM 0 H THR P 9 -0.784 6.677 7.114 1.00 0.00 H new ATOM 0 HA THR P 9 -0.582 9.164 8.621 1.00 0.00 H new ATOM 0 HB THR P 9 1.207 9.778 7.338 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.839 8.597 5.394 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.814 7.880 7.340 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.856 7.971 8.837 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.455 6.760 7.597 1.00 0.00 H new ATOM 192 N SER P 10 -1.452 10.790 6.747 1.00 0.00 N ATOM 193 CA SER P 10 -2.199 11.668 5.835 1.00 0.00 C ATOM 194 C SER P 10 -1.811 11.516 4.354 1.00 0.00 C ATOM 195 O SER P 10 -2.517 12.052 3.501 1.00 0.00 O ATOM 196 CB SER P 10 -2.052 13.132 6.257 1.00 0.00 C ATOM 197 OG SER P 10 -2.285 13.291 7.652 1.00 0.00 O ATOM 0 H SER P 10 -0.894 11.298 7.433 1.00 0.00 H new ATOM 0 HA SER P 10 -3.239 11.352 5.916 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.051 13.486 6.010 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.755 13.747 5.696 1.00 0.00 H new ATOM 0 HG SER P 10 -2.183 14.235 7.895 1.00 0.00 H new ATOM 203 N GLN P 11 -0.737 10.779 4.033 1.00 0.00 N ATOM 204 CA GLN P 11 -0.328 10.426 2.668 1.00 0.00 C ATOM 205 C GLN P 11 -0.803 9.019 2.256 1.00 0.00 C ATOM 206 O GLN P 11 -1.303 8.850 1.143 1.00 0.00 O ATOM 207 CB GLN P 11 1.199 10.581 2.561 1.00 0.00 C ATOM 208 CG GLN P 11 1.697 10.472 1.112 1.00 0.00 C ATOM 209 CD GLN P 11 3.196 10.747 1.007 1.00 0.00 C ATOM 210 OE1 GLN P 11 3.637 11.836 0.657 1.00 0.00 O ATOM 211 NE2 GLN P 11 4.044 9.786 1.315 1.00 0.00 N ATOM 0 H GLN P 11 -0.109 10.400 4.742 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.810 11.105 1.964 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.493 11.547 2.972 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.683 9.815 3.167 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.482 9.475 0.728 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.153 11.179 0.486 1.00 0.00 H new ATOM 0 HE21 GLN P 11 3.696 8.873 1.608 1.00 0.00 H new ATOM 0 HE22 GLN P 11 5.048 9.955 1.260 1.00 0.00 H new ATOM 220 N GLN P 12 -0.725 8.017 3.144 1.00 0.00 N ATOM 221 CA GLN P 12 -1.180 6.640 2.867 1.00 0.00 C ATOM 222 C GLN P 12 -2.673 6.598 2.526 1.00 0.00 C ATOM 223 O GLN P 12 -3.089 5.951 1.563 1.00 0.00 O ATOM 224 CB GLN P 12 -0.940 5.754 4.096 1.00 0.00 C ATOM 225 CG GLN P 12 0.542 5.466 4.335 1.00 0.00 C ATOM 226 CD GLN P 12 0.773 4.690 5.628 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.045 4.803 6.606 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.797 3.874 5.675 1.00 0.00 N ATOM 0 H GLN P 12 -0.342 8.137 4.082 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.611 6.274 2.012 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.358 6.241 4.977 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.473 4.812 3.969 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.941 4.897 3.495 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.092 6.406 4.373 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.408 3.775 4.864 1.00 0.00 H new ATOM 0 HE22 GLN P 12 1.983 3.338 6.523 1.00 0.00 H new ATOM 237 N LEU P 13 -3.469 7.350 3.292 1.00 0.00 N ATOM 238 CA LEU P 13 -4.918 7.494 3.116 1.00 0.00 C ATOM 239 C LEU P 13 -5.311 7.978 1.709 1.00 0.00 C ATOM 240 O LEU P 13 -6.361 7.585 1.198 1.00 0.00 O ATOM 241 CB LEU P 13 -5.426 8.490 4.171 1.00 0.00 C ATOM 242 CG LEU P 13 -5.264 7.996 5.624 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.451 9.151 6.604 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.245 6.879 5.957 1.00 0.00 C ATOM 0 H LEU P 13 -3.111 7.893 4.078 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.375 6.512 3.239 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.890 9.432 4.056 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.479 8.698 3.983 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.254 7.598 5.718 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.334 8.785 7.624 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.705 9.920 6.406 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.449 9.573 6.483 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.097 6.561 6.989 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.265 7.242 5.832 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.075 6.035 5.289 1.00 0.00 H new ATOM 256 N GLN P 14 -4.460 8.786 1.068 1.00 0.00 N ATOM 257 CA GLN P 14 -4.701 9.304 -0.285 1.00 0.00 C ATOM 258 C GLN P 14 -4.575 8.199 -1.338 1.00 0.00 C ATOM 259 O GLN P 14 -5.410 8.100 -2.234 1.00 0.00 O ATOM 260 CB GLN P 14 -3.736 10.454 -0.632 1.00 0.00 C ATOM 261 CG GLN P 14 -3.597 11.535 0.446 1.00 0.00 C ATOM 262 CD GLN P 14 -4.913 12.171 0.889 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.852 12.363 0.126 1.00 0.00 O ATOM 264 NE2 GLN P 14 -5.020 12.534 2.148 1.00 0.00 N ATOM 0 H GLN P 14 -3.579 9.101 1.475 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.721 9.687 -0.295 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.751 10.033 -0.831 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -4.074 10.925 -1.555 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.109 11.098 1.318 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -2.939 12.319 0.072 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.244 12.378 2.791 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -5.879 12.971 2.481 1.00 0.00 H new ATOM 273 N GLU P 15 -3.564 7.335 -1.213 1.00 0.00 N ATOM 274 CA GLU P 15 -3.343 6.218 -2.143 1.00 0.00 C ATOM 275 C GLU P 15 -4.409 5.128 -1.981 1.00 0.00 C ATOM 276 O GLU P 15 -4.855 4.544 -2.970 1.00 0.00 O ATOM 277 CB GLU P 15 -1.930 5.637 -1.960 1.00 0.00 C ATOM 278 CG GLU P 15 -0.802 6.680 -2.048 1.00 0.00 C ATOM 279 CD GLU P 15 -0.865 7.578 -3.306 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.186 7.082 -4.412 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.568 8.793 -3.197 1.00 0.00 O ATOM 0 H GLU P 15 -2.873 7.388 -0.464 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.429 6.607 -3.158 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.876 5.141 -0.991 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.763 4.873 -2.719 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.838 7.313 -1.161 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.158 6.163 -2.032 1.00 0.00 H new ATOM 288 N LEU P 16 -4.877 4.914 -0.748 1.00 0.00 N ATOM 289 CA LEU P 16 -5.978 4.011 -0.427 1.00 0.00 C ATOM 290 C LEU P 16 -7.300 4.494 -1.040 1.00 0.00 C ATOM 291 O LEU P 16 -7.935 3.745 -1.780 1.00 0.00 O ATOM 292 CB LEU P 16 -6.069 3.878 1.101 1.00 0.00 C ATOM 293 CG LEU P 16 -4.914 3.055 1.701 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.735 3.374 3.180 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.181 1.558 1.545 1.00 0.00 C ATOM 0 H LEU P 16 -4.488 5.377 0.073 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.786 3.030 -0.862 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.070 4.872 1.548 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.017 3.409 1.364 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.005 3.320 1.161 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -3.914 2.781 3.583 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.510 4.434 3.299 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.653 3.135 3.717 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.353 0.994 1.975 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.105 1.297 2.061 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.275 1.314 0.487 1.00 0.00 H new ATOM 307 N GLU P 17 -7.692 5.755 -0.820 1.00 0.00 N ATOM 308 CA GLU P 17 -8.945 6.263 -1.397 1.00 0.00 C ATOM 309 C GLU P 17 -8.890 6.501 -2.910 1.00 0.00 C ATOM 310 O GLU P 17 -9.933 6.439 -3.561 1.00 0.00 O ATOM 311 CB GLU P 17 -9.507 7.465 -0.622 1.00 0.00 C ATOM 312 CG GLU P 17 -8.907 8.845 -0.921 1.00 0.00 C ATOM 313 CD GLU P 17 -9.696 9.977 -0.222 1.00 0.00 C ATOM 314 OE1 GLU P 17 -10.492 9.705 0.716 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.555 11.153 -0.633 1.00 0.00 O ATOM 0 H GLU P 17 -7.173 6.431 -0.259 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.662 5.451 -1.273 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.579 7.516 -0.812 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.381 7.267 0.443 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.868 8.869 -0.592 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.904 9.015 -1.998 1.00 0.00 H new ATOM 322 N ALA P 18 -7.701 6.706 -3.488 1.00 0.00 N ATOM 323 CA ALA P 18 -7.518 6.799 -4.937 1.00 0.00 C ATOM 324 C ALA P 18 -7.587 5.422 -5.619 1.00 0.00 C ATOM 325 O ALA P 18 -8.309 5.259 -6.604 1.00 0.00 O ATOM 326 CB ALA P 18 -6.198 7.516 -5.239 1.00 0.00 C ATOM 0 H ALA P 18 -6.835 6.812 -2.959 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.340 7.382 -5.352 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -6.060 7.586 -6.318 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -6.222 8.518 -4.811 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.371 6.955 -4.804 1.00 0.00 H new ATOM 332 N THR P 19 -6.903 4.403 -5.083 1.00 0.00 N ATOM 333 CA THR P 19 -6.928 3.053 -5.674 1.00 0.00 C ATOM 334 C THR P 19 -8.293 2.370 -5.502 1.00 0.00 C ATOM 335 O THR P 19 -8.738 1.632 -6.381 1.00 0.00 O ATOM 336 CB THR P 19 -5.752 2.202 -5.171 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.451 1.235 -6.153 1.00 0.00 O ATOM 338 CG2 THR P 19 -6.019 1.480 -3.851 1.00 0.00 C ATOM 0 H THR P 19 -6.327 4.484 -4.245 1.00 0.00 H new ATOM 0 HA THR P 19 -6.792 3.159 -6.750 1.00 0.00 H new ATOM 0 HB THR P 19 -4.925 2.889 -4.989 1.00 0.00 H new ATOM 0 HG1 THR P 19 -4.701 0.683 -5.849 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.139 0.903 -3.568 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.238 2.212 -3.074 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.870 0.810 -3.969 1.00 0.00 H new ATOM 346 N PHE P 20 -9.035 2.726 -4.446 1.00 0.00 N ATOM 347 CA PHE P 20 -10.435 2.347 -4.222 1.00 0.00 C ATOM 348 C PHE P 20 -11.370 2.797 -5.362 1.00 0.00 C ATOM 349 O PHE P 20 -12.371 2.133 -5.626 1.00 0.00 O ATOM 350 CB PHE P 20 -10.875 2.924 -2.863 1.00 0.00 C ATOM 351 CG PHE P 20 -12.335 2.747 -2.469 1.00 0.00 C ATOM 352 CD1 PHE P 20 -12.951 1.481 -2.522 1.00 0.00 C ATOM 353 CD2 PHE P 20 -13.075 3.854 -2.006 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.293 1.324 -2.131 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.420 3.699 -1.619 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.028 2.433 -1.680 1.00 0.00 C ATOM 0 H PHE P 20 -8.662 3.308 -3.696 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.508 1.259 -4.210 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.259 2.469 -2.088 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.652 3.991 -2.861 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.389 0.625 -2.865 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.608 4.826 -1.948 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -14.758 0.351 -2.178 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.985 4.553 -1.275 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.059 2.313 -1.381 1.00 0.00 H new ATOM 366 N GLN P 21 -11.037 3.873 -6.093 1.00 0.00 N ATOM 367 CA GLN P 21 -11.844 4.331 -7.233 1.00 0.00 C ATOM 368 C GLN P 21 -11.713 3.423 -8.466 1.00 0.00 C ATOM 369 O GLN P 21 -12.706 3.167 -9.152 1.00 0.00 O ATOM 370 CB GLN P 21 -11.479 5.771 -7.635 1.00 0.00 C ATOM 371 CG GLN P 21 -11.551 6.825 -6.525 1.00 0.00 C ATOM 372 CD GLN P 21 -12.815 6.738 -5.674 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.938 6.794 -6.158 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.677 6.587 -4.376 1.00 0.00 N ATOM 0 H GLN P 21 -10.211 4.443 -5.913 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.878 4.291 -6.891 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.466 5.767 -8.038 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -12.143 6.079 -8.443 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.680 6.718 -5.878 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -11.494 7.817 -6.974 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.745 6.539 -3.964 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.502 6.517 -3.780 1.00 0.00 H new ATOM 383 N ARG P 22 -10.497 2.929 -8.747 1.00 0.00 N ATOM 384 CA ARG P 22 -10.205 2.019 -9.875 1.00 0.00 C ATOM 385 C ARG P 22 -10.417 0.542 -9.539 1.00 0.00 C ATOM 386 O ARG P 22 -10.674 -0.256 -10.440 1.00 0.00 O ATOM 387 CB ARG P 22 -8.798 2.281 -10.445 1.00 0.00 C ATOM 388 CG ARG P 22 -7.653 2.089 -9.436 1.00 0.00 C ATOM 389 CD ARG P 22 -6.265 2.327 -10.046 1.00 0.00 C ATOM 390 NE ARG P 22 -5.910 1.303 -11.051 1.00 0.00 N ATOM 391 CZ ARG P 22 -5.857 1.438 -12.366 1.00 0.00 C ATOM 392 NH1 ARG P 22 -6.144 2.558 -12.968 1.00 0.00 N ATOM 393 NH2 ARG P 22 -5.511 0.431 -13.114 1.00 0.00 N ATOM 0 H ARG P 22 -9.672 3.152 -8.190 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.936 2.247 -10.651 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.634 1.615 -11.292 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.760 3.301 -10.829 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.797 2.772 -8.598 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.698 1.077 -9.034 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -6.239 3.313 -10.510 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -5.518 2.329 -9.253 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.677 0.379 -10.686 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -6.422 3.374 -12.422 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -6.090 2.619 -13.985 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -5.280 -0.466 -12.687 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -5.471 0.539 -14.128 1.00 0.00 H new ATOM 407 N ASN P 23 -10.344 0.184 -8.257 1.00 0.00 N ATOM 408 CA ASN P 23 -10.595 -1.159 -7.749 1.00 0.00 C ATOM 409 C ASN P 23 -11.433 -1.090 -6.463 1.00 0.00 C ATOM 410 O ASN P 23 -10.915 -0.784 -5.391 1.00 0.00 O ATOM 411 CB ASN P 23 -9.250 -1.876 -7.520 1.00 0.00 C ATOM 412 CG ASN P 23 -9.449 -3.364 -7.266 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.547 -3.852 -7.037 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.397 -4.147 -7.330 1.00 0.00 N ATOM 0 H ASN P 23 -10.100 0.846 -7.521 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.167 -1.733 -8.478 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.609 -1.737 -8.391 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.736 -1.426 -6.671 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.500 -5.152 -7.189 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.477 -3.750 -7.520 1.00 0.00 H new ATOM 421 N HIS P 24 -12.727 -1.399 -6.560 1.00 0.00 N ATOM 422 CA HIS P 24 -13.651 -1.352 -5.417 1.00 0.00 C ATOM 423 C HIS P 24 -13.550 -2.596 -4.513 1.00 0.00 C ATOM 424 O HIS P 24 -14.082 -2.587 -3.402 1.00 0.00 O ATOM 425 CB HIS P 24 -15.085 -1.136 -5.933 1.00 0.00 C ATOM 426 CG HIS P 24 -15.368 0.266 -6.435 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.336 1.127 -5.906 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.750 0.897 -7.479 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.267 2.256 -6.633 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.325 2.143 -7.585 1.00 0.00 N ATOM 0 H HIS P 24 -13.168 -1.690 -7.433 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.365 -0.512 -4.785 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.278 -1.843 -6.740 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.785 -1.369 -5.131 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.963 0.495 -8.100 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.881 3.130 -6.474 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -15.078 2.858 -8.269 1.00 0.00 H new ATOM 438 N TYR P 25 -12.880 -3.662 -4.970 1.00 0.00 N ATOM 439 CA TYR P 25 -12.785 -4.958 -4.283 1.00 0.00 C ATOM 440 C TYR P 25 -11.448 -5.697 -4.562 1.00 0.00 C ATOM 441 O TYR P 25 -11.448 -6.782 -5.154 1.00 0.00 O ATOM 442 CB TYR P 25 -14.047 -5.799 -4.593 1.00 0.00 C ATOM 443 CG TYR P 25 -14.510 -5.834 -6.046 1.00 0.00 C ATOM 444 CD1 TYR P 25 -15.436 -4.875 -6.506 1.00 0.00 C ATOM 445 CD2 TYR P 25 -14.046 -6.829 -6.930 1.00 0.00 C ATOM 446 CE1 TYR P 25 -15.869 -4.889 -7.846 1.00 0.00 C ATOM 447 CE2 TYR P 25 -14.478 -6.849 -8.271 1.00 0.00 C ATOM 448 CZ TYR P 25 -15.389 -5.873 -8.735 1.00 0.00 C ATOM 449 OH TYR P 25 -15.813 -5.882 -10.029 1.00 0.00 O ATOM 0 H TYR P 25 -12.373 -3.646 -5.855 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.761 -4.783 -3.207 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.860 -6.824 -4.271 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.867 -5.418 -3.984 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -15.815 -4.126 -5.827 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -13.355 -7.581 -6.577 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -16.570 -4.145 -8.194 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -14.113 -7.610 -8.944 1.00 0.00 H new ATOM 0 HH TYR P 25 -15.387 -6.623 -10.508 1.00 0.00 H new ATOM 459 N PRO P 26 -10.290 -5.148 -4.133 1.00 0.00 N ATOM 460 CA PRO P 26 -9.002 -5.841 -4.229 1.00 0.00 C ATOM 461 C PRO P 26 -8.937 -7.079 -3.309 1.00 0.00 C ATOM 462 O PRO P 26 -9.784 -7.290 -2.434 1.00 0.00 O ATOM 463 CB PRO P 26 -7.946 -4.779 -3.893 1.00 0.00 C ATOM 464 CG PRO P 26 -8.678 -3.812 -2.974 1.00 0.00 C ATOM 465 CD PRO P 26 -10.120 -3.854 -3.485 1.00 0.00 C ATOM 0 HA PRO P 26 -8.834 -6.251 -5.225 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.079 -5.220 -3.400 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.583 -4.279 -4.791 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.613 -4.122 -1.931 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.260 -2.807 -3.034 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.827 -3.735 -2.664 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.307 -3.041 -4.186 1.00 0.00 H new ATOM 473 N ASP P 27 -7.904 -7.902 -3.483 1.00 0.00 N ATOM 474 CA ASP P 27 -7.631 -9.116 -2.690 1.00 0.00 C ATOM 475 C ASP P 27 -6.130 -9.255 -2.410 1.00 0.00 C ATOM 476 O ASP P 27 -5.376 -8.355 -2.756 1.00 0.00 O ATOM 477 CB ASP P 27 -8.173 -10.361 -3.416 1.00 0.00 C ATOM 478 CG ASP P 27 -8.706 -11.421 -2.432 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.226 -11.468 -1.270 1.00 0.00 O ATOM 480 OD2 ASP P 27 -9.600 -12.208 -2.819 1.00 0.00 O ATOM 0 H ASP P 27 -7.203 -7.742 -4.206 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.143 -9.027 -1.732 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.972 -10.064 -4.096 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -7.382 -10.798 -4.025 1.00 0.00 H new ATOM 485 N MET P 28 -5.657 -10.357 -1.821 1.00 0.00 N ATOM 486 CA MET P 28 -4.252 -10.520 -1.403 1.00 0.00 C ATOM 487 C MET P 28 -3.205 -10.154 -2.473 1.00 0.00 C ATOM 488 O MET P 28 -2.121 -9.689 -2.128 1.00 0.00 O ATOM 489 CB MET P 28 -4.010 -11.952 -0.900 1.00 0.00 C ATOM 490 CG MET P 28 -4.163 -13.023 -1.992 1.00 0.00 C ATOM 491 SD MET P 28 -3.533 -14.663 -1.546 1.00 0.00 S ATOM 492 CE MET P 28 -1.757 -14.348 -1.761 1.00 0.00 C ATOM 0 H MET P 28 -6.238 -11.170 -1.617 1.00 0.00 H new ATOM 0 HA MET P 28 -4.109 -9.798 -0.599 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.007 -12.015 -0.479 1.00 0.00 H new ATOM 0 HB3 MET P 28 -4.709 -12.167 -0.092 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.219 -13.113 -2.247 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.646 -12.683 -2.889 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.364 -14.998 -2.543 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.604 -13.307 -2.044 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.236 -14.550 -0.825 1.00 0.00 H new ATOM 502 N SER P 29 -3.522 -10.309 -3.763 1.00 0.00 N ATOM 503 CA SER P 29 -2.597 -9.972 -4.857 1.00 0.00 C ATOM 504 C SER P 29 -2.593 -8.476 -5.195 1.00 0.00 C ATOM 505 O SER P 29 -1.544 -7.919 -5.521 1.00 0.00 O ATOM 506 CB SER P 29 -2.926 -10.789 -6.112 1.00 0.00 C ATOM 507 OG SER P 29 -2.893 -12.181 -5.826 1.00 0.00 O ATOM 0 H SER P 29 -4.422 -10.670 -4.080 1.00 0.00 H new ATOM 0 HA SER P 29 -1.597 -10.226 -4.505 1.00 0.00 H new ATOM 0 HB2 SER P 29 -3.912 -10.512 -6.484 1.00 0.00 H new ATOM 0 HB3 SER P 29 -2.211 -10.557 -6.901 1.00 0.00 H new ATOM 0 HG SER P 29 -3.107 -12.687 -6.638 1.00 0.00 H new ATOM 513 N THR P 30 -3.745 -7.803 -5.089 1.00 0.00 N ATOM 514 CA THR P 30 -3.907 -6.365 -5.377 1.00 0.00 C ATOM 515 C THR P 30 -3.705 -5.481 -4.144 1.00 0.00 C ATOM 516 O THR P 30 -3.113 -4.411 -4.248 1.00 0.00 O ATOM 517 CB THR P 30 -5.266 -6.072 -6.040 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.253 -7.009 -5.671 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.163 -6.132 -7.563 1.00 0.00 C ATOM 0 H THR P 30 -4.613 -8.250 -4.794 1.00 0.00 H new ATOM 0 HA THR P 30 -3.116 -6.110 -6.082 1.00 0.00 H new ATOM 0 HB THR P 30 -5.545 -5.075 -5.700 1.00 0.00 H new ATOM 0 HG1 THR P 30 -6.981 -6.992 -6.327 1.00 0.00 H new ATOM 0 HG21 THR P 30 -6.138 -5.921 -8.002 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.441 -5.392 -7.908 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.836 -7.126 -7.867 1.00 0.00 H new ATOM 527 N ARG P 31 -4.102 -5.935 -2.954 1.00 0.00 N ATOM 528 CA ARG P 31 -3.842 -5.291 -1.656 1.00 0.00 C ATOM 529 C ARG P 31 -2.349 -5.204 -1.353 1.00 0.00 C ATOM 530 O ARG P 31 -1.876 -4.150 -0.946 1.00 0.00 O ATOM 531 CB ARG P 31 -4.571 -6.060 -0.543 1.00 0.00 C ATOM 532 CG ARG P 31 -6.094 -5.911 -0.661 1.00 0.00 C ATOM 533 CD ARG P 31 -6.850 -6.624 0.466 1.00 0.00 C ATOM 534 NE ARG P 31 -8.306 -6.623 0.206 1.00 0.00 N ATOM 535 CZ ARG P 31 -9.143 -5.605 0.273 1.00 0.00 C ATOM 536 NH1 ARG P 31 -8.775 -4.437 0.707 1.00 0.00 N ATOM 537 NH2 ARG P 31 -10.369 -5.738 -0.132 1.00 0.00 N ATOM 0 H ARG P 31 -4.637 -6.798 -2.860 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.221 -4.270 -1.704 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.303 -7.115 -0.593 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.243 -5.693 0.429 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.353 -4.852 -0.652 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.420 -6.311 -1.621 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -6.493 -7.650 0.557 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -6.646 -6.130 1.416 1.00 0.00 H new ATOM 0 HE ARG P 31 -8.714 -7.520 -0.058 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -7.813 -4.285 1.009 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -9.448 -3.672 0.745 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -10.689 -6.632 -0.504 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -11.012 -4.948 -0.078 1.00 0.00 H new ATOM 551 N GLU P 32 -1.585 -6.266 -1.613 1.00 0.00 N ATOM 552 CA GLU P 32 -0.122 -6.203 -1.535 1.00 0.00 C ATOM 553 C GLU P 32 0.442 -5.223 -2.571 1.00 0.00 C ATOM 554 O GLU P 32 1.286 -4.399 -2.232 1.00 0.00 O ATOM 555 CB GLU P 32 0.508 -7.591 -1.730 1.00 0.00 C ATOM 556 CG GLU P 32 0.329 -8.475 -0.489 1.00 0.00 C ATOM 557 CD GLU P 32 0.965 -9.878 -0.628 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.859 -10.090 -1.485 1.00 0.00 O ATOM 559 OE2 GLU P 32 0.606 -10.783 0.166 1.00 0.00 O ATOM 0 H GLU P 32 -1.953 -7.179 -1.879 1.00 0.00 H new ATOM 0 HA GLU P 32 0.134 -5.845 -0.538 1.00 0.00 H new ATOM 0 HB2 GLU P 32 0.054 -8.079 -2.593 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.570 -7.481 -1.948 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.768 -7.971 0.372 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.736 -8.587 -0.284 1.00 0.00 H new ATOM 566 N GLU P 33 -0.069 -5.241 -3.806 1.00 0.00 N ATOM 567 CA GLU P 33 0.397 -4.345 -4.879 1.00 0.00 C ATOM 568 C GLU P 33 0.294 -2.847 -4.530 1.00 0.00 C ATOM 569 O GLU P 33 1.162 -2.087 -4.958 1.00 0.00 O ATOM 570 CB GLU P 33 -0.335 -4.674 -6.193 1.00 0.00 C ATOM 571 CG GLU P 33 0.095 -3.786 -7.367 1.00 0.00 C ATOM 572 CD GLU P 33 -0.440 -4.331 -8.705 1.00 0.00 C ATOM 573 OE1 GLU P 33 -1.604 -4.032 -9.068 1.00 0.00 O ATOM 574 OE2 GLU P 33 0.305 -5.054 -9.412 1.00 0.00 O ATOM 0 H GLU P 33 -0.815 -5.874 -4.094 1.00 0.00 H new ATOM 0 HA GLU P 33 1.464 -4.531 -5.005 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.153 -5.717 -6.450 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.409 -4.566 -6.039 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.272 -2.771 -7.212 1.00 0.00 H new ATOM 0 HG3 GLU P 33 1.183 -3.729 -7.404 1.00 0.00 H new ATOM 581 N ILE P 34 -0.687 -2.409 -3.728 1.00 0.00 N ATOM 582 CA ILE P 34 -0.752 -1.019 -3.221 1.00 0.00 C ATOM 583 C ILE P 34 0.066 -0.830 -1.932 1.00 0.00 C ATOM 584 O ILE P 34 0.644 0.235 -1.715 1.00 0.00 O ATOM 585 CB ILE P 34 -2.207 -0.485 -3.112 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.938 -0.798 -1.789 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.071 -0.973 -4.289 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.751 0.295 -0.727 1.00 0.00 C ATOM 0 H ILE P 34 -1.456 -2.999 -3.411 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.273 -0.392 -3.973 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.084 0.598 -3.140 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.002 -0.924 -1.989 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.573 -1.746 -1.394 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.083 -0.582 -4.184 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.641 -0.620 -5.227 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.101 -2.063 -4.291 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.288 0.017 0.180 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.690 0.405 -0.501 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.141 1.240 -1.105 1.00 0.00 H new ATOM 600 N ALA P 35 0.157 -1.856 -1.078 1.00 0.00 N ATOM 601 CA ALA P 35 0.836 -1.797 0.221 1.00 0.00 C ATOM 602 C ALA P 35 2.371 -1.707 0.091 1.00 0.00 C ATOM 603 O ALA P 35 3.053 -1.116 0.933 1.00 0.00 O ATOM 604 CB ALA P 35 0.414 -3.031 1.027 1.00 0.00 C ATOM 0 H ALA P 35 -0.249 -2.771 -1.276 1.00 0.00 H new ATOM 0 HA ALA P 35 0.538 -0.884 0.736 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.904 -3.015 2.000 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.667 -3.023 1.165 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.705 -3.934 0.489 1.00 0.00 H new ATOM 610 N VAL P 36 2.899 -2.271 -0.999 1.00 0.00 N ATOM 611 CA VAL P 36 4.324 -2.452 -1.323 1.00 0.00 C ATOM 612 C VAL P 36 5.118 -1.145 -1.392 1.00 0.00 C ATOM 613 O VAL P 36 6.290 -1.124 -1.009 1.00 0.00 O ATOM 614 CB VAL P 36 4.394 -3.262 -2.644 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.575 -2.964 -3.572 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.406 -4.762 -2.327 1.00 0.00 C ATOM 0 H VAL P 36 2.299 -2.642 -1.736 1.00 0.00 H new ATOM 0 HA VAL P 36 4.808 -2.997 -0.512 1.00 0.00 H new ATOM 0 HB VAL P 36 3.506 -2.946 -3.191 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.509 -3.594 -4.459 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.549 -1.916 -3.869 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.509 -3.170 -3.049 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.455 -5.330 -3.256 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.275 -4.997 -1.712 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.497 -5.027 -1.787 1.00 0.00 H new ATOM 626 N TRP P 37 4.493 -0.051 -1.833 1.00 0.00 N ATOM 627 CA TRP P 37 5.120 1.273 -1.981 1.00 0.00 C ATOM 628 C TRP P 37 4.529 2.335 -1.040 1.00 0.00 C ATOM 629 O TRP P 37 4.888 3.512 -1.121 1.00 0.00 O ATOM 630 CB TRP P 37 5.093 1.696 -3.456 1.00 0.00 C ATOM 631 CG TRP P 37 3.778 1.525 -4.144 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.336 0.374 -4.691 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.703 2.492 -4.327 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.052 0.544 -5.150 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.601 1.830 -4.948 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.549 3.859 -4.017 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.390 2.484 -5.221 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.346 4.532 -4.306 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.265 3.848 -4.895 1.00 0.00 C ATOM 0 H TRP P 37 3.510 -0.057 -2.106 1.00 0.00 H new ATOM 0 HA TRP P 37 6.161 1.188 -1.669 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.386 2.744 -3.522 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.845 1.120 -3.996 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.905 -0.542 -4.758 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.499 -0.193 -5.588 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.363 4.396 -3.553 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.432 1.950 -5.674 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.252 5.582 -4.074 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.659 4.369 -5.096 1.00 0.00 H new ATOM 650 N THR P 38 3.651 1.922 -0.121 1.00 0.00 N ATOM 651 CA THR P 38 2.986 2.798 0.863 1.00 0.00 C ATOM 652 C THR P 38 3.368 2.479 2.311 1.00 0.00 C ATOM 653 O THR P 38 2.830 3.090 3.229 1.00 0.00 O ATOM 654 CB THR P 38 1.461 2.801 0.674 1.00 0.00 C ATOM 655 OG1 THR P 38 0.947 1.498 0.782 1.00 0.00 O ATOM 656 CG2 THR P 38 1.072 3.327 -0.708 1.00 0.00 C ATOM 0 H THR P 38 3.372 0.945 -0.034 1.00 0.00 H new ATOM 0 HA THR P 38 3.354 3.805 0.667 1.00 0.00 H new ATOM 0 HB THR P 38 1.051 3.447 1.450 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.860 1.105 -0.112 1.00 0.00 H new ATOM 0 HG21 THR P 38 -0.013 3.316 -0.809 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.437 4.347 -0.825 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.515 2.693 -1.476 1.00 0.00 H new ATOM 664 N ASN P 39 4.324 1.567 2.535 1.00 0.00 N ATOM 665 CA ASN P 39 4.762 1.092 3.858 1.00 0.00 C ATOM 666 C ASN P 39 3.626 0.466 4.705 1.00 0.00 C ATOM 667 O ASN P 39 3.512 0.705 5.911 1.00 0.00 O ATOM 668 CB ASN P 39 5.554 2.204 4.578 1.00 0.00 C ATOM 669 CG ASN P 39 6.417 1.699 5.728 1.00 0.00 C ATOM 670 OD1 ASN P 39 6.714 0.519 5.870 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.887 2.589 6.574 1.00 0.00 N ATOM 0 H ASN P 39 4.834 1.122 1.772 1.00 0.00 H new ATOM 0 HA ASN P 39 5.442 0.253 3.707 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.191 2.711 3.853 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.854 2.946 4.961 1.00 0.00 H new ATOM 0 HD21 ASN P 39 7.493 2.294 7.340 1.00 0.00 H new ATOM 0 HD22 ASN P 39 6.646 3.574 6.464 1.00 0.00 H new ATOM 678 N LEU P 40 2.766 -0.320 4.052 1.00 0.00 N ATOM 679 CA LEU P 40 1.662 -1.083 4.652 1.00 0.00 C ATOM 680 C LEU P 40 1.844 -2.603 4.445 1.00 0.00 C ATOM 681 O LEU P 40 2.826 -3.062 3.855 1.00 0.00 O ATOM 682 CB LEU P 40 0.334 -0.577 4.041 1.00 0.00 C ATOM 683 CG LEU P 40 -0.034 0.886 4.342 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.338 1.238 3.628 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.244 1.119 5.837 1.00 0.00 C ATOM 0 H LEU P 40 2.821 -0.450 3.042 1.00 0.00 H new ATOM 0 HA LEU P 40 1.650 -0.924 5.730 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.384 -0.703 2.959 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.474 -1.215 4.399 1.00 0.00 H new ATOM 0 HG LEU P 40 0.791 1.509 3.996 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.601 2.274 3.840 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.211 1.108 2.553 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.134 0.583 3.981 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.502 2.164 6.010 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.053 0.481 6.195 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.673 0.878 6.375 1.00 0.00 H new ATOM 697 N THR P 41 0.871 -3.388 4.916 1.00 0.00 N ATOM 698 CA THR P 41 0.707 -4.824 4.617 1.00 0.00 C ATOM 699 C THR P 41 -0.739 -5.092 4.189 1.00 0.00 C ATOM 700 O THR P 41 -1.615 -4.256 4.425 1.00 0.00 O ATOM 701 CB THR P 41 1.154 -5.703 5.797 1.00 0.00 C ATOM 702 OG1 THR P 41 1.123 -7.061 5.416 1.00 0.00 O ATOM 703 CG2 THR P 41 0.286 -5.546 7.046 1.00 0.00 C ATOM 0 H THR P 41 0.146 -3.033 5.540 1.00 0.00 H new ATOM 0 HA THR P 41 1.359 -5.096 3.787 1.00 0.00 H new ATOM 0 HB THR P 41 2.162 -5.373 6.049 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.410 -7.619 6.169 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.663 -6.197 7.835 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.318 -4.510 7.384 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.743 -5.819 6.811 1.00 0.00 H new ATOM 711 N GLU P 42 -1.030 -6.233 3.560 1.00 0.00 N ATOM 712 CA GLU P 42 -2.343 -6.496 2.941 1.00 0.00 C ATOM 713 C GLU P 42 -3.510 -6.402 3.935 1.00 0.00 C ATOM 714 O GLU P 42 -4.591 -5.933 3.581 1.00 0.00 O ATOM 715 CB GLU P 42 -2.310 -7.832 2.177 1.00 0.00 C ATOM 716 CG GLU P 42 -2.804 -9.091 2.911 1.00 0.00 C ATOM 717 CD GLU P 42 -4.337 -9.263 2.849 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.891 -9.368 1.732 1.00 0.00 O ATOM 719 OE2 GLU P 42 -5.011 -9.331 3.901 1.00 0.00 O ATOM 0 H GLU P 42 -0.368 -7.003 3.462 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.535 -5.702 2.220 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -2.907 -7.715 1.273 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.283 -8.011 1.859 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -2.327 -9.969 2.475 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.491 -9.043 3.954 1.00 0.00 H new ATOM 726 N ALA P 43 -3.258 -6.765 5.195 1.00 0.00 N ATOM 727 CA ALA P 43 -4.227 -6.697 6.287 1.00 0.00 C ATOM 728 C ALA P 43 -4.637 -5.251 6.616 1.00 0.00 C ATOM 729 O ALA P 43 -5.817 -4.993 6.841 1.00 0.00 O ATOM 730 CB ALA P 43 -3.635 -7.415 7.506 1.00 0.00 C ATOM 0 H ALA P 43 -2.350 -7.124 5.490 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.146 -7.196 5.980 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.345 -7.375 8.332 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.432 -8.455 7.252 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.707 -6.926 7.801 1.00 0.00 H new ATOM 736 N ARG P 44 -3.706 -4.284 6.567 1.00 0.00 N ATOM 737 CA ARG P 44 -4.011 -2.845 6.702 1.00 0.00 C ATOM 738 C ARG P 44 -4.945 -2.380 5.591 1.00 0.00 C ATOM 739 O ARG P 44 -5.935 -1.708 5.866 1.00 0.00 O ATOM 740 CB ARG P 44 -2.728 -1.996 6.661 1.00 0.00 C ATOM 741 CG ARG P 44 -1.774 -2.188 7.849 1.00 0.00 C ATOM 742 CD ARG P 44 -2.386 -1.634 9.139 1.00 0.00 C ATOM 743 NE ARG P 44 -1.390 -1.543 10.223 1.00 0.00 N ATOM 744 CZ ARG P 44 -1.603 -1.054 11.432 1.00 0.00 C ATOM 745 NH1 ARG P 44 -2.786 -0.703 11.845 1.00 0.00 N ATOM 746 NH2 ARG P 44 -0.623 -0.889 12.271 1.00 0.00 N ATOM 0 H ARG P 44 -2.714 -4.477 6.432 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.498 -2.711 7.668 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.189 -2.227 5.742 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -3.010 -0.944 6.609 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.551 -3.248 7.974 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.828 -1.685 7.646 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -2.806 -0.646 8.947 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.209 -2.274 9.455 1.00 0.00 H new ATOM 0 HE ARG P 44 -0.452 -1.889 10.021 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -3.592 -0.801 11.227 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -2.908 -0.330 12.786 1.00 0.00 H new ATOM 0 HH21 ARG P 44 0.328 -1.138 12.000 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -0.806 -0.510 13.200 1.00 0.00 H new ATOM 760 N VAL P 45 -4.670 -2.789 4.352 1.00 0.00 N ATOM 761 CA VAL P 45 -5.513 -2.459 3.189 1.00 0.00 C ATOM 762 C VAL P 45 -6.896 -3.106 3.326 1.00 0.00 C ATOM 763 O VAL P 45 -7.911 -2.459 3.085 1.00 0.00 O ATOM 764 CB VAL P 45 -4.829 -2.872 1.868 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.543 -2.273 0.651 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.365 -2.421 1.812 1.00 0.00 C ATOM 0 H VAL P 45 -3.857 -3.359 4.120 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.647 -1.378 3.162 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.882 -3.960 1.839 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.033 -2.586 -0.260 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.575 -2.622 0.627 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.529 -1.185 0.720 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.924 -2.733 0.865 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.315 -1.335 1.895 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.813 -2.873 2.636 1.00 0.00 H new ATOM 776 N ARG P 46 -6.965 -4.367 3.771 1.00 0.00 N ATOM 777 CA ARG P 46 -8.220 -5.102 4.016 1.00 0.00 C ATOM 778 C ARG P 46 -9.071 -4.447 5.106 1.00 0.00 C ATOM 779 O ARG P 46 -10.260 -4.222 4.894 1.00 0.00 O ATOM 780 CB ARG P 46 -7.875 -6.574 4.303 1.00 0.00 C ATOM 781 CG ARG P 46 -9.089 -7.504 4.159 1.00 0.00 C ATOM 782 CD ARG P 46 -8.686 -8.983 4.286 1.00 0.00 C ATOM 783 NE ARG P 46 -7.842 -9.438 3.160 1.00 0.00 N ATOM 784 CZ ARG P 46 -8.233 -10.020 2.039 1.00 0.00 C ATOM 785 NH1 ARG P 46 -9.478 -10.284 1.763 1.00 0.00 N ATOM 786 NH2 ARG P 46 -7.365 -10.348 1.137 1.00 0.00 N ATOM 0 H ARG P 46 -6.133 -4.920 3.976 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.850 -5.065 3.127 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -7.090 -6.899 3.620 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.474 -6.659 5.313 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.828 -7.260 4.923 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.564 -7.337 3.192 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -8.148 -9.131 5.222 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -9.584 -9.598 4.334 1.00 0.00 H new ATOM 0 HE ARG P 46 -6.839 -9.285 3.260 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -10.211 -10.040 2.429 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -9.720 -10.735 0.881 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -6.375 -10.158 1.289 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -7.671 -10.797 0.274 1.00 0.00 H new ATOM 800 N VAL P 47 -8.458 -4.045 6.220 1.00 0.00 N ATOM 801 CA VAL P 47 -9.102 -3.282 7.307 1.00 0.00 C ATOM 802 C VAL P 47 -9.584 -1.914 6.824 1.00 0.00 C ATOM 803 O VAL P 47 -10.717 -1.527 7.124 1.00 0.00 O ATOM 804 CB VAL P 47 -8.134 -3.139 8.500 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.607 -2.134 9.559 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.973 -4.493 9.198 1.00 0.00 C ATOM 0 H VAL P 47 -7.474 -4.243 6.403 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.982 -3.835 7.635 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.196 -2.776 8.079 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.877 -2.086 10.367 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.711 -1.149 9.105 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.570 -2.452 9.958 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.289 -4.389 10.040 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.943 -4.834 9.559 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.572 -5.221 8.492 1.00 0.00 H new ATOM 816 N TRP P 48 -8.771 -1.189 6.053 1.00 0.00 N ATOM 817 CA TRP P 48 -9.125 0.144 5.566 1.00 0.00 C ATOM 818 C TRP P 48 -10.327 0.104 4.619 1.00 0.00 C ATOM 819 O TRP P 48 -11.295 0.831 4.834 1.00 0.00 O ATOM 820 CB TRP P 48 -7.920 0.798 4.888 1.00 0.00 C ATOM 821 CG TRP P 48 -8.133 2.245 4.577 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.752 3.275 5.363 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.807 2.849 3.428 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.117 4.468 4.774 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.765 4.266 3.576 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.445 2.347 2.273 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.312 5.138 2.625 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -10.032 3.207 1.329 1.00 0.00 C ATOM 829 CH2 TRP P 48 -9.978 4.598 1.512 1.00 0.00 C ATOM 0 H TRP P 48 -7.851 -1.509 5.750 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.414 0.746 6.427 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.048 0.696 5.534 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.696 0.264 3.965 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.240 3.179 6.309 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -7.930 5.386 5.176 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.483 1.280 2.111 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.223 6.208 2.746 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.526 2.797 0.461 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.449 5.254 0.796 1.00 0.00 H new ATOM 840 N PHE P 49 -10.321 -0.792 3.625 1.00 0.00 N ATOM 841 CA PHE P 49 -11.441 -0.955 2.690 1.00 0.00 C ATOM 842 C PHE P 49 -12.707 -1.461 3.403 1.00 0.00 C ATOM 843 O PHE P 49 -13.814 -1.043 3.055 1.00 0.00 O ATOM 844 CB PHE P 49 -11.035 -1.908 1.554 1.00 0.00 C ATOM 845 CG PHE P 49 -10.269 -1.286 0.389 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.967 -0.765 0.550 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.856 -1.261 -0.893 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.265 -0.226 -0.546 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.150 -0.731 -1.986 1.00 0.00 C ATOM 850 CZ PHE P 49 -8.862 -0.207 -1.813 1.00 0.00 C ATOM 0 H PHE P 49 -9.541 -1.424 3.446 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.679 0.022 2.269 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.424 -2.705 1.978 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.938 -2.374 1.160 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.503 -0.780 1.525 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.853 -1.651 -1.035 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.270 0.171 -0.410 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.603 -0.727 -2.966 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.330 0.211 -2.655 1.00 0.00 H new ATOM 860 N LYS P 50 -12.562 -2.298 4.443 1.00 0.00 N ATOM 861 CA LYS P 50 -13.688 -2.794 5.260 1.00 0.00 C ATOM 862 C LYS P 50 -14.344 -1.670 6.070 1.00 0.00 C ATOM 863 O LYS P 50 -15.570 -1.605 6.142 1.00 0.00 O ATOM 864 CB LYS P 50 -13.212 -3.963 6.142 1.00 0.00 C ATOM 865 CG LYS P 50 -14.368 -4.620 6.918 1.00 0.00 C ATOM 866 CD LYS P 50 -13.959 -5.933 7.607 1.00 0.00 C ATOM 867 CE LYS P 50 -12.918 -5.755 8.721 1.00 0.00 C ATOM 868 NZ LYS P 50 -13.493 -5.129 9.943 1.00 0.00 N ATOM 0 H LYS P 50 -11.655 -2.654 4.745 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.467 -3.169 4.596 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.726 -4.712 5.517 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.464 -3.601 6.847 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.737 -3.922 7.669 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.193 -4.817 6.233 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.848 -6.404 8.026 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.560 -6.616 6.857 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -12.496 -6.727 8.978 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -12.098 -5.139 8.353 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -12.751 -5.031 10.665 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -13.872 -4.190 9.706 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -14.258 -5.728 10.313 1.00 0.00 H new ATOM 882 N ASN P 51 -13.550 -0.740 6.605 1.00 0.00 N ATOM 883 CA ASN P 51 -14.072 0.491 7.208 1.00 0.00 C ATOM 884 C ASN P 51 -14.673 1.437 6.153 1.00 0.00 C ATOM 885 O ASN P 51 -15.778 1.947 6.344 1.00 0.00 O ATOM 886 CB ASN P 51 -12.969 1.177 8.035 1.00 0.00 C ATOM 887 CG ASN P 51 -12.775 0.530 9.394 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.367 0.928 10.387 1.00 0.00 O ATOM 889 ND2 ASN P 51 -11.955 -0.489 9.488 1.00 0.00 N ATOM 0 H ASN P 51 -12.533 -0.817 6.633 1.00 0.00 H new ATOM 0 HA ASN P 51 -14.889 0.226 7.879 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -12.030 1.142 7.482 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.221 2.229 8.169 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -11.812 -0.948 10.388 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.460 -0.823 8.661 1.00 0.00 H new