USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 283 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 19 MET CE :methyl -123:sc= -0.147 (180deg=-3.7!) USER MOD Set 1.2: A 42 MET CE :methyl 157:sc= -0.037 (180deg=-0.835) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0401 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 50:sc= -1.53! USER MOD Single : A 35 ASN : amide:sc=-0.00352 X(o=-0.0035,f=0) USER MOD Single : A 36 GLN : amide:sc=-0.00713 X(o=-0.0071,f=-0.39) USER MOD Single : A 46 MET CE :methyl -170:sc= -0.694 (180deg=-0.798) USER MOD ----------------------------------------------------------------- ATOM 91 N LEU A 10 20.033 -3.424 -0.115 1.00 0.00 N ATOM 92 CA LEU A 10 19.616 -3.397 1.277 1.00 0.00 C ATOM 93 C LEU A 10 18.859 -4.687 1.603 1.00 0.00 C ATOM 94 O LEU A 10 19.317 -5.491 2.414 1.00 0.00 O ATOM 95 CB LEU A 10 18.819 -2.125 1.573 1.00 0.00 C ATOM 96 CG LEU A 10 19.619 -0.822 1.594 1.00 0.00 C ATOM 97 CD1 LEU A 10 19.867 -0.307 0.175 1.00 0.00 C ATOM 98 CD2 LEU A 10 18.936 0.228 2.473 1.00 0.00 C ATOM 0 HA LEU A 10 20.485 -3.361 1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 10 18.031 -2.032 0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 10 18.330 -2.243 2.540 1.00 0.00 H new ATOM 0 HG LEU A 10 20.593 -1.028 2.037 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.438 0.621 0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.428 -1.052 -0.390 1.00 0.00 H new ATOM 0 HD13 LEU A 10 18.912 -0.122 -0.317 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.526 1.144 2.470 1.00 0.00 H new ATOM 0 HD22 LEU A 10 17.940 0.437 2.083 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.855 -0.148 3.493 1.00 0.00 H new ATOM 110 N THR A 11 17.714 -4.843 0.955 1.00 0.00 N ATOM 111 CA THR A 11 16.890 -6.021 1.166 1.00 0.00 C ATOM 112 C THR A 11 16.032 -6.300 -0.070 1.00 0.00 C ATOM 113 O THR A 11 16.319 -5.798 -1.155 1.00 0.00 O ATOM 114 CB THR A 11 16.069 -5.802 2.438 1.00 0.00 C ATOM 115 OG1 THR A 11 15.342 -4.604 2.180 1.00 0.00 O ATOM 116 CG2 THR A 11 16.942 -5.455 3.646 1.00 0.00 C ATOM 0 H THR A 11 17.338 -4.173 0.284 1.00 0.00 H new ATOM 0 HA THR A 11 17.502 -6.912 1.306 1.00 0.00 H new ATOM 0 HB THR A 11 15.489 -6.699 2.655 1.00 0.00 H new ATOM 0 HG1 THR A 11 14.781 -4.389 2.954 1.00 0.00 H new ATOM 0 HG21 THR A 11 16.310 -5.310 4.522 1.00 0.00 H new ATOM 0 HG22 THR A 11 17.642 -6.269 3.835 1.00 0.00 H new ATOM 0 HG23 THR A 11 17.497 -4.539 3.443 1.00 0.00 H new ATOM 124 N ALA A 12 14.997 -7.101 0.136 1.00 0.00 N ATOM 125 CA ALA A 12 14.096 -7.453 -0.947 1.00 0.00 C ATOM 126 C ALA A 12 13.037 -6.359 -1.100 1.00 0.00 C ATOM 127 O ALA A 12 12.543 -6.117 -2.201 1.00 0.00 O ATOM 128 CB ALA A 12 13.479 -8.826 -0.674 1.00 0.00 C ATOM 0 H ALA A 12 14.763 -7.516 1.038 1.00 0.00 H new ATOM 0 HA ALA A 12 14.639 -7.521 -1.890 1.00 0.00 H new ATOM 0 HB1 ALA A 12 12.803 -9.089 -1.487 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.270 -9.573 -0.603 1.00 0.00 H new ATOM 0 HB3 ALA A 12 12.924 -8.796 0.264 1.00 0.00 H new ATOM 134 N LEU A 13 12.719 -5.727 0.020 1.00 0.00 N ATOM 135 CA LEU A 13 11.728 -4.664 0.024 1.00 0.00 C ATOM 136 C LEU A 13 12.364 -3.378 -0.507 1.00 0.00 C ATOM 137 O LEU A 13 11.907 -2.822 -1.505 1.00 0.00 O ATOM 138 CB LEU A 13 11.109 -4.515 1.416 1.00 0.00 C ATOM 139 CG LEU A 13 9.582 -4.432 1.465 1.00 0.00 C ATOM 140 CD1 LEU A 13 9.051 -3.475 0.395 1.00 0.00 C ATOM 141 CD2 LEU A 13 8.953 -5.822 1.354 1.00 0.00 C ATOM 0 H LEU A 13 13.130 -5.930 0.931 1.00 0.00 H new ATOM 0 HA LEU A 13 10.902 -4.910 -0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.427 -5.361 2.026 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.517 -3.617 1.879 1.00 0.00 H new ATOM 0 HG LEU A 13 9.293 -4.025 2.434 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.963 -3.434 0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.461 -2.479 0.562 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.350 -3.830 -0.591 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.867 -5.734 1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.248 -6.280 0.410 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.295 -6.443 2.181 1.00 0.00 H new ATOM 153 N GLU A 14 13.407 -2.942 0.183 1.00 0.00 N ATOM 154 CA GLU A 14 14.109 -1.731 -0.207 1.00 0.00 C ATOM 155 C GLU A 14 14.356 -1.724 -1.717 1.00 0.00 C ATOM 156 O GLU A 14 14.007 -0.764 -2.402 1.00 0.00 O ATOM 157 CB GLU A 14 15.423 -1.587 0.564 1.00 0.00 C ATOM 158 CG GLU A 14 15.162 -1.359 2.055 1.00 0.00 C ATOM 159 CD GLU A 14 14.700 0.076 2.318 1.00 0.00 C ATOM 160 OE1 GLU A 14 13.471 0.297 2.253 1.00 0.00 O ATOM 161 OE2 GLU A 14 15.586 0.918 2.577 1.00 0.00 O ATOM 0 H GLU A 14 13.783 -3.406 1.010 1.00 0.00 H new ATOM 0 HA GLU A 14 13.483 -0.874 0.043 1.00 0.00 H new ATOM 0 HB2 GLU A 14 16.028 -2.484 0.430 1.00 0.00 H new ATOM 0 HB3 GLU A 14 15.996 -0.753 0.160 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.404 -2.059 2.406 1.00 0.00 H new ATOM 0 HG3 GLU A 14 16.070 -1.562 2.622 1.00 0.00 H new ATOM 168 N SER A 15 14.957 -2.806 -2.191 1.00 0.00 N ATOM 169 CA SER A 15 15.255 -2.936 -3.607 1.00 0.00 C ATOM 170 C SER A 15 14.081 -2.415 -4.439 1.00 0.00 C ATOM 171 O SER A 15 14.250 -1.517 -5.263 1.00 0.00 O ATOM 172 CB SER A 15 15.561 -4.389 -3.974 1.00 0.00 C ATOM 173 OG SER A 15 16.827 -4.523 -4.614 1.00 0.00 O ATOM 0 H SER A 15 15.245 -3.600 -1.620 1.00 0.00 H new ATOM 0 HA SER A 15 16.141 -2.340 -3.826 1.00 0.00 H new ATOM 0 HB2 SER A 15 15.544 -5.002 -3.073 1.00 0.00 H new ATOM 0 HB3 SER A 15 14.780 -4.769 -4.633 1.00 0.00 H new ATOM 0 HG SER A 15 16.986 -5.465 -4.831 1.00 0.00 H new ATOM 179 N LEU A 16 12.918 -3.000 -4.194 1.00 0.00 N ATOM 180 CA LEU A 16 11.717 -2.606 -4.910 1.00 0.00 C ATOM 181 C LEU A 16 11.454 -1.117 -4.676 1.00 0.00 C ATOM 182 O LEU A 16 11.180 -0.376 -5.619 1.00 0.00 O ATOM 183 CB LEU A 16 10.542 -3.506 -4.522 1.00 0.00 C ATOM 184 CG LEU A 16 10.735 -5.004 -4.765 1.00 0.00 C ATOM 185 CD1 LEU A 16 9.394 -5.740 -4.749 1.00 0.00 C ATOM 186 CD2 LEU A 16 11.510 -5.253 -6.060 1.00 0.00 C ATOM 0 H LEU A 16 12.782 -3.744 -3.510 1.00 0.00 H new ATOM 0 HA LEU A 16 11.852 -2.742 -5.983 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.328 -3.354 -3.464 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.662 -3.179 -5.075 1.00 0.00 H new ATOM 0 HG LEU A 16 11.333 -5.408 -3.948 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.560 -6.803 -4.924 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.915 -5.603 -3.780 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.750 -5.340 -5.532 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.634 -6.326 -6.209 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.959 -4.831 -6.901 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.490 -4.780 -5.994 1.00 0.00 H new ATOM 198 N ILE A 17 11.547 -0.723 -3.415 1.00 0.00 N ATOM 199 CA ILE A 17 11.323 0.664 -3.045 1.00 0.00 C ATOM 200 C ILE A 17 12.311 1.555 -3.802 1.00 0.00 C ATOM 201 O ILE A 17 12.023 2.721 -4.067 1.00 0.00 O ATOM 202 CB ILE A 17 11.384 0.830 -1.526 1.00 0.00 C ATOM 203 CG1 ILE A 17 10.173 0.181 -0.854 1.00 0.00 C ATOM 204 CG2 ILE A 17 11.532 2.304 -1.141 1.00 0.00 C ATOM 205 CD1 ILE A 17 10.375 0.079 0.660 1.00 0.00 C ATOM 0 H ILE A 17 11.775 -1.341 -2.636 1.00 0.00 H new ATOM 0 HA ILE A 17 10.321 0.979 -3.336 1.00 0.00 H new ATOM 0 HB ILE A 17 12.271 0.311 -1.161 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.278 0.766 -1.066 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.011 -0.813 -1.271 1.00 0.00 H new ATOM 0 HG21 ILE A 17 11.573 2.394 -0.056 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.450 2.703 -1.573 1.00 0.00 H new ATOM 0 HG23 ILE A 17 10.679 2.866 -1.520 1.00 0.00 H new ATOM 0 HD11 ILE A 17 9.500 -0.386 1.113 1.00 0.00 H new ATOM 0 HD12 ILE A 17 11.257 -0.526 0.869 1.00 0.00 H new ATOM 0 HD13 ILE A 17 10.513 1.077 1.077 1.00 0.00 H new ATOM 217 N GLU A 18 13.455 0.971 -4.128 1.00 0.00 N ATOM 218 CA GLU A 18 14.486 1.697 -4.849 1.00 0.00 C ATOM 219 C GLU A 18 14.030 1.987 -6.280 1.00 0.00 C ATOM 220 O GLU A 18 14.358 3.032 -6.840 1.00 0.00 O ATOM 221 CB GLU A 18 15.808 0.925 -4.840 1.00 0.00 C ATOM 222 CG GLU A 18 16.904 1.724 -4.133 1.00 0.00 C ATOM 223 CD GLU A 18 17.872 2.341 -5.145 1.00 0.00 C ATOM 224 OE1 GLU A 18 17.426 2.568 -6.291 1.00 0.00 O ATOM 225 OE2 GLU A 18 19.035 2.572 -4.750 1.00 0.00 O ATOM 0 H GLU A 18 13.690 0.004 -3.906 1.00 0.00 H new ATOM 0 HA GLU A 18 14.655 2.648 -4.343 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.670 -0.033 -4.339 1.00 0.00 H new ATOM 0 HB3 GLU A 18 16.114 0.708 -5.864 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.453 2.511 -3.529 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.451 1.073 -3.451 1.00 0.00 H new ATOM 232 N MET A 19 13.280 1.044 -6.831 1.00 0.00 N ATOM 233 CA MET A 19 12.775 1.185 -8.186 1.00 0.00 C ATOM 234 C MET A 19 11.796 2.356 -8.287 1.00 0.00 C ATOM 235 O MET A 19 11.493 2.825 -9.383 1.00 0.00 O ATOM 236 CB MET A 19 12.072 -0.107 -8.606 1.00 0.00 C ATOM 237 CG MET A 19 13.088 -1.198 -8.949 1.00 0.00 C ATOM 238 SD MET A 19 12.251 -2.619 -9.632 1.00 0.00 S ATOM 239 CE MET A 19 13.477 -3.879 -9.322 1.00 0.00 C ATOM 0 H MET A 19 13.010 0.179 -6.363 1.00 0.00 H new ATOM 0 HA MET A 19 13.617 1.382 -8.849 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.423 -0.450 -7.801 1.00 0.00 H new ATOM 0 HB3 MET A 19 11.435 0.086 -9.469 1.00 0.00 H new ATOM 0 HG2 MET A 19 13.816 -0.816 -9.664 1.00 0.00 H new ATOM 0 HG3 MET A 19 13.640 -1.486 -8.055 1.00 0.00 H new ATOM 0 HE1 MET A 19 13.750 -4.360 -10.261 1.00 0.00 H new ATOM 0 HE2 MET A 19 14.362 -3.424 -8.877 1.00 0.00 H new ATOM 0 HE3 MET A 19 13.069 -4.624 -8.639 1.00 0.00 H new ATOM 249 N GLY A 20 11.327 2.796 -7.128 1.00 0.00 N ATOM 250 CA GLY A 20 10.388 3.903 -7.072 1.00 0.00 C ATOM 251 C GLY A 20 9.034 3.447 -6.525 1.00 0.00 C ATOM 252 O GLY A 20 8.216 4.270 -6.118 1.00 0.00 O ATOM 0 H GLY A 20 11.580 2.405 -6.220 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.791 4.695 -6.441 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.258 4.325 -8.069 1.00 0.00 H new ATOM 256 N PHE A 21 8.840 2.136 -6.532 1.00 0.00 N ATOM 257 CA PHE A 21 7.600 1.561 -6.041 1.00 0.00 C ATOM 258 C PHE A 21 7.363 1.934 -4.577 1.00 0.00 C ATOM 259 O PHE A 21 8.314 2.097 -3.813 1.00 0.00 O ATOM 260 CB PHE A 21 7.738 0.041 -6.152 1.00 0.00 C ATOM 261 CG PHE A 21 7.444 -0.511 -7.548 1.00 0.00 C ATOM 262 CD1 PHE A 21 6.351 -0.080 -8.233 1.00 0.00 C ATOM 263 CD2 PHE A 21 8.276 -1.432 -8.104 1.00 0.00 C ATOM 264 CE1 PHE A 21 6.078 -0.592 -9.529 1.00 0.00 C ATOM 265 CE2 PHE A 21 8.003 -1.944 -9.401 1.00 0.00 C ATOM 266 CZ PHE A 21 6.910 -1.513 -10.086 1.00 0.00 C ATOM 0 H PHE A 21 9.521 1.456 -6.870 1.00 0.00 H new ATOM 0 HA PHE A 21 6.759 1.938 -6.624 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.751 -0.243 -5.866 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.062 -0.428 -5.437 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.691 0.652 -7.791 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.144 -1.774 -7.560 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.210 -0.250 -10.073 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.663 -2.675 -9.843 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.703 -1.902 -11.072 1.00 0.00 H new ATOM 276 N PRO A 22 6.057 2.062 -4.220 1.00 0.00 N ATOM 277 CA PRO A 22 5.684 2.414 -2.860 1.00 0.00 C ATOM 278 C PRO A 22 5.861 1.222 -1.918 1.00 0.00 C ATOM 279 O PRO A 22 5.504 0.096 -2.261 1.00 0.00 O ATOM 280 CB PRO A 22 4.243 2.886 -2.958 1.00 0.00 C ATOM 281 CG PRO A 22 3.715 2.346 -4.277 1.00 0.00 C ATOM 282 CD PRO A 22 4.906 1.877 -5.098 1.00 0.00 C ATOM 0 HA PRO A 22 6.317 3.195 -2.438 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.653 2.515 -2.120 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.186 3.974 -2.931 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.023 1.522 -4.103 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.163 3.118 -4.812 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.797 0.833 -5.393 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.009 2.459 -6.014 1.00 0.00 H new ATOM 290 N ARG A 23 6.411 1.510 -0.747 1.00 0.00 N ATOM 291 CA ARG A 23 6.639 0.476 0.248 1.00 0.00 C ATOM 292 C ARG A 23 5.457 -0.495 0.284 1.00 0.00 C ATOM 293 O ARG A 23 5.631 -1.697 0.087 1.00 0.00 O ATOM 294 CB ARG A 23 6.834 1.083 1.638 1.00 0.00 C ATOM 295 CG ARG A 23 7.011 -0.010 2.694 1.00 0.00 C ATOM 296 CD ARG A 23 7.485 0.582 4.023 1.00 0.00 C ATOM 297 NE ARG A 23 8.452 -0.334 4.669 1.00 0.00 N ATOM 298 CZ ARG A 23 9.744 -0.427 4.325 1.00 0.00 C ATOM 299 NH1 ARG A 23 10.232 0.340 3.341 1.00 0.00 N ATOM 300 NH2 ARG A 23 10.547 -1.286 4.967 1.00 0.00 N ATOM 0 H ARG A 23 6.705 2.445 -0.465 1.00 0.00 H new ATOM 0 HA ARG A 23 7.546 -0.060 -0.032 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.707 1.735 1.635 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.974 1.703 1.892 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.067 -0.534 2.842 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.733 -0.747 2.342 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.949 1.553 3.853 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.632 0.747 4.682 1.00 0.00 H new ATOM 0 HE ARG A 23 8.114 -0.932 5.423 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.620 0.995 2.854 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.215 0.269 3.079 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.175 -1.869 5.717 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.530 -1.357 4.706 1.00 0.00 H new ATOM 314 N GLY A 24 4.282 0.062 0.538 1.00 0.00 N ATOM 315 CA GLY A 24 3.072 -0.740 0.603 1.00 0.00 C ATOM 316 C GLY A 24 3.050 -1.790 -0.510 1.00 0.00 C ATOM 317 O GLY A 24 3.102 -2.989 -0.239 1.00 0.00 O ATOM 0 H GLY A 24 4.142 1.059 0.701 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.009 -1.232 1.574 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.198 -0.094 0.516 1.00 0.00 H new ATOM 321 N ARG A 25 2.973 -1.302 -1.739 1.00 0.00 N ATOM 322 CA ARG A 25 2.944 -2.183 -2.894 1.00 0.00 C ATOM 323 C ARG A 25 3.982 -3.296 -2.739 1.00 0.00 C ATOM 324 O ARG A 25 3.627 -4.462 -2.573 1.00 0.00 O ATOM 325 CB ARG A 25 3.224 -1.410 -4.184 1.00 0.00 C ATOM 326 CG ARG A 25 1.977 -1.349 -5.069 1.00 0.00 C ATOM 327 CD ARG A 25 2.260 -0.585 -6.364 1.00 0.00 C ATOM 328 NE ARG A 25 1.889 0.839 -6.204 1.00 0.00 N ATOM 329 CZ ARG A 25 1.988 1.755 -7.176 1.00 0.00 C ATOM 330 NH1 ARG A 25 2.448 1.403 -8.385 1.00 0.00 N ATOM 331 NH2 ARG A 25 1.628 3.024 -6.940 1.00 0.00 N ATOM 0 H ARG A 25 2.930 -0.307 -1.960 1.00 0.00 H new ATOM 0 HA ARG A 25 1.946 -2.618 -2.954 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.552 -0.399 -3.942 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.038 -1.888 -4.729 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.644 -2.360 -5.304 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.165 -0.864 -4.527 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.316 -0.667 -6.621 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.697 -1.026 -7.186 1.00 0.00 H new ATOM 0 HE ARG A 25 1.536 1.142 -5.296 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.723 0.437 -8.565 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.523 2.101 -9.125 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.279 3.292 -6.020 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.703 3.722 -7.680 1.00 0.00 H new ATOM 345 N ALA A 26 5.244 -2.897 -2.800 1.00 0.00 N ATOM 346 CA ALA A 26 6.336 -3.847 -2.668 1.00 0.00 C ATOM 347 C ALA A 26 6.014 -4.835 -1.546 1.00 0.00 C ATOM 348 O ALA A 26 5.929 -6.040 -1.780 1.00 0.00 O ATOM 349 CB ALA A 26 7.643 -3.090 -2.422 1.00 0.00 C ATOM 0 H ALA A 26 5.535 -1.929 -2.939 1.00 0.00 H new ATOM 0 HA ALA A 26 6.459 -4.421 -3.586 1.00 0.00 H new ATOM 0 HB1 ALA A 26 8.463 -3.802 -2.323 1.00 0.00 H new ATOM 0 HB2 ALA A 26 7.841 -2.423 -3.261 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.558 -2.505 -1.506 1.00 0.00 H new ATOM 355 N GLU A 27 5.844 -4.289 -0.351 1.00 0.00 N ATOM 356 CA GLU A 27 5.534 -5.108 0.809 1.00 0.00 C ATOM 357 C GLU A 27 4.386 -6.068 0.489 1.00 0.00 C ATOM 358 O GLU A 27 4.494 -7.271 0.724 1.00 0.00 O ATOM 359 CB GLU A 27 5.198 -4.238 2.021 1.00 0.00 C ATOM 360 CG GLU A 27 6.436 -3.486 2.516 1.00 0.00 C ATOM 361 CD GLU A 27 6.606 -3.646 4.028 1.00 0.00 C ATOM 362 OE1 GLU A 27 5.591 -3.464 4.736 1.00 0.00 O ATOM 363 OE2 GLU A 27 7.746 -3.945 4.442 1.00 0.00 O ATOM 0 H GLU A 27 5.915 -3.289 -0.161 1.00 0.00 H new ATOM 0 HA GLU A 27 6.416 -5.697 1.059 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.417 -3.525 1.756 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.802 -4.862 2.823 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.323 -3.861 2.005 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.348 -2.429 2.266 1.00 0.00 H new ATOM 370 N LYS A 28 3.313 -5.501 -0.043 1.00 0.00 N ATOM 371 CA LYS A 28 2.147 -6.291 -0.398 1.00 0.00 C ATOM 372 C LYS A 28 2.577 -7.452 -1.296 1.00 0.00 C ATOM 373 O LYS A 28 2.618 -8.600 -0.855 1.00 0.00 O ATOM 374 CB LYS A 28 1.066 -5.403 -1.017 1.00 0.00 C ATOM 375 CG LYS A 28 -0.317 -6.042 -0.875 1.00 0.00 C ATOM 376 CD LYS A 28 -1.404 -5.131 -1.450 1.00 0.00 C ATOM 377 CE LYS A 28 -2.786 -5.774 -1.314 1.00 0.00 C ATOM 378 NZ LYS A 28 -3.774 -4.781 -0.838 1.00 0.00 N ATOM 0 H LYS A 28 3.227 -4.503 -0.237 1.00 0.00 H new ATOM 0 HA LYS A 28 1.697 -6.727 0.494 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.071 -4.427 -0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.287 -5.236 -2.071 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.332 -7.002 -1.390 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.523 -6.241 0.177 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.392 -4.172 -0.931 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.195 -4.928 -2.500 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.102 -6.178 -2.276 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.738 -6.611 -0.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.706 -5.233 -0.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.479 -4.415 0.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.832 -3.996 -1.518 1.00 0.00 H new ATOM 392 N ALA A 29 2.886 -7.114 -2.539 1.00 0.00 N ATOM 393 CA ALA A 29 3.312 -8.115 -3.503 1.00 0.00 C ATOM 394 C ALA A 29 4.187 -9.154 -2.800 1.00 0.00 C ATOM 395 O ALA A 29 3.786 -10.306 -2.646 1.00 0.00 O ATOM 396 CB ALA A 29 4.037 -7.430 -4.663 1.00 0.00 C ATOM 0 H ALA A 29 2.850 -6.161 -2.901 1.00 0.00 H new ATOM 0 HA ALA A 29 2.451 -8.638 -3.920 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.357 -8.180 -5.386 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.363 -6.724 -5.147 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.909 -6.897 -4.283 1.00 0.00 H new ATOM 402 N LEU A 30 5.367 -8.709 -2.393 1.00 0.00 N ATOM 403 CA LEU A 30 6.302 -9.586 -1.710 1.00 0.00 C ATOM 404 C LEU A 30 5.531 -10.514 -0.769 1.00 0.00 C ATOM 405 O LEU A 30 5.701 -11.732 -0.815 1.00 0.00 O ATOM 406 CB LEU A 30 7.391 -8.769 -1.012 1.00 0.00 C ATOM 407 CG LEU A 30 8.591 -8.374 -1.875 1.00 0.00 C ATOM 408 CD1 LEU A 30 8.988 -6.917 -1.628 1.00 0.00 C ATOM 409 CD2 LEU A 30 9.763 -9.332 -1.656 1.00 0.00 C ATOM 0 H LEU A 30 5.697 -7.753 -2.523 1.00 0.00 H new ATOM 0 HA LEU A 30 6.822 -10.220 -2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.938 -7.860 -0.617 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.755 -9.341 -0.158 1.00 0.00 H new ATOM 0 HG LEU A 30 8.300 -8.456 -2.922 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.843 -6.662 -2.254 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.150 -6.265 -1.875 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.254 -6.785 -0.579 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.603 -9.029 -2.281 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.063 -9.307 -0.608 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.460 -10.345 -1.922 1.00 0.00 H new ATOM 421 N ALA A 31 4.700 -9.903 0.062 1.00 0.00 N ATOM 422 CA ALA A 31 3.902 -10.660 1.013 1.00 0.00 C ATOM 423 C ALA A 31 3.086 -11.714 0.262 1.00 0.00 C ATOM 424 O ALA A 31 3.327 -12.911 0.410 1.00 0.00 O ATOM 425 CB ALA A 31 3.019 -9.701 1.815 1.00 0.00 C ATOM 0 H ALA A 31 4.561 -8.893 0.097 1.00 0.00 H new ATOM 0 HA ALA A 31 4.543 -11.183 1.722 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.420 -10.268 2.528 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.648 -8.991 2.352 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.359 -9.160 1.136 1.00 0.00 H new ATOM 431 N LEU A 32 2.138 -11.231 -0.528 1.00 0.00 N ATOM 432 CA LEU A 32 1.286 -12.117 -1.302 1.00 0.00 C ATOM 433 C LEU A 32 2.141 -13.214 -1.937 1.00 0.00 C ATOM 434 O LEU A 32 1.909 -14.400 -1.705 1.00 0.00 O ATOM 435 CB LEU A 32 0.460 -11.318 -2.313 1.00 0.00 C ATOM 436 CG LEU A 32 -0.711 -10.518 -1.739 1.00 0.00 C ATOM 437 CD1 LEU A 32 -0.212 -9.351 -0.885 1.00 0.00 C ATOM 438 CD2 LEU A 32 -1.653 -10.052 -2.851 1.00 0.00 C ATOM 0 H LEU A 32 1.941 -10.237 -0.648 1.00 0.00 H new ATOM 0 HA LEU A 32 0.563 -12.612 -0.654 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.126 -10.628 -2.832 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.070 -12.009 -3.061 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.284 -11.174 -1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.065 -8.799 -0.489 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.387 -9.735 -0.059 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.398 -8.687 -1.497 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.477 -9.486 -2.416 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.106 -9.419 -3.550 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.048 -10.919 -3.380 1.00 0.00 H new ATOM 450 N THR A 33 3.113 -12.781 -2.726 1.00 0.00 N ATOM 451 CA THR A 33 4.005 -13.712 -3.397 1.00 0.00 C ATOM 452 C THR A 33 4.686 -14.626 -2.377 1.00 0.00 C ATOM 453 O THR A 33 5.025 -15.767 -2.689 1.00 0.00 O ATOM 454 CB THR A 33 4.991 -12.899 -4.238 1.00 0.00 C ATOM 455 OG1 THR A 33 5.427 -11.866 -3.360 1.00 0.00 O ATOM 456 CG2 THR A 33 4.306 -12.151 -5.383 1.00 0.00 C ATOM 0 H THR A 33 3.303 -11.797 -2.916 1.00 0.00 H new ATOM 0 HA THR A 33 3.455 -14.375 -4.065 1.00 0.00 H new ATOM 0 HB THR A 33 5.755 -13.562 -4.644 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.702 -12.258 -2.505 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.050 -11.590 -5.948 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.814 -12.866 -6.042 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.565 -11.463 -4.976 1.00 0.00 H new ATOM 464 N GLY A 34 4.866 -14.092 -1.178 1.00 0.00 N ATOM 465 CA GLY A 34 5.501 -14.845 -0.110 1.00 0.00 C ATOM 466 C GLY A 34 7.020 -14.674 -0.146 1.00 0.00 C ATOM 467 O GLY A 34 7.761 -15.655 -0.097 1.00 0.00 O ATOM 0 H GLY A 34 4.583 -13.146 -0.922 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.117 -14.511 0.854 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.248 -15.901 -0.205 1.00 0.00 H new ATOM 471 N ASN A 35 7.441 -13.421 -0.233 1.00 0.00 N ATOM 472 CA ASN A 35 8.859 -13.108 -0.276 1.00 0.00 C ATOM 473 C ASN A 35 9.575 -14.129 -1.163 1.00 0.00 C ATOM 474 O ASN A 35 10.429 -14.877 -0.690 1.00 0.00 O ATOM 475 CB ASN A 35 9.481 -13.176 1.120 1.00 0.00 C ATOM 476 CG ASN A 35 9.047 -11.982 1.973 1.00 0.00 C ATOM 477 OD1 ASN A 35 9.501 -10.863 1.797 1.00 0.00 O ATOM 478 ND2 ASN A 35 8.145 -12.281 2.903 1.00 0.00 N ATOM 0 H ASN A 35 6.824 -12.610 -0.275 1.00 0.00 H new ATOM 0 HA ASN A 35 8.970 -12.098 -0.671 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.184 -14.104 1.609 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.568 -13.192 1.037 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.791 -11.553 3.523 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.807 -13.239 2.996 1.00 0.00 H new ATOM 485 N GLN A 36 9.200 -14.127 -2.434 1.00 0.00 N ATOM 486 CA GLN A 36 9.796 -15.043 -3.391 1.00 0.00 C ATOM 487 C GLN A 36 11.081 -14.447 -3.969 1.00 0.00 C ATOM 488 O GLN A 36 11.996 -15.179 -4.343 1.00 0.00 O ATOM 489 CB GLN A 36 8.806 -15.394 -4.504 1.00 0.00 C ATOM 490 CG GLN A 36 7.847 -16.499 -4.056 1.00 0.00 C ATOM 491 CD GLN A 36 8.337 -17.872 -4.520 1.00 0.00 C ATOM 492 OE1 GLN A 36 9.488 -18.238 -4.351 1.00 0.00 O ATOM 493 NE2 GLN A 36 7.402 -18.608 -5.114 1.00 0.00 N ATOM 0 H GLN A 36 8.491 -13.506 -2.823 1.00 0.00 H new ATOM 0 HA GLN A 36 10.050 -15.966 -2.870 1.00 0.00 H new ATOM 0 HB2 GLN A 36 8.239 -14.507 -4.784 1.00 0.00 H new ATOM 0 HB3 GLN A 36 9.350 -15.718 -5.391 1.00 0.00 H new ATOM 0 HG2 GLN A 36 7.757 -16.489 -2.970 1.00 0.00 H new ATOM 0 HG3 GLN A 36 6.853 -16.308 -4.460 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.457 -18.241 -5.223 1.00 0.00 H new ATOM 0 HE22 GLN A 36 7.630 -19.540 -5.460 1.00 0.00 H new ATOM 502 N GLY A 37 11.109 -13.123 -4.023 1.00 0.00 N ATOM 503 CA GLY A 37 12.267 -12.420 -4.548 1.00 0.00 C ATOM 504 C GLY A 37 11.865 -11.068 -5.140 1.00 0.00 C ATOM 505 O GLY A 37 10.697 -10.686 -5.089 1.00 0.00 O ATOM 0 H GLY A 37 10.348 -12.519 -3.712 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.997 -12.270 -3.753 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.749 -13.027 -5.314 1.00 0.00 H new ATOM 509 N ILE A 38 12.855 -10.380 -5.690 1.00 0.00 N ATOM 510 CA ILE A 38 12.620 -9.079 -6.291 1.00 0.00 C ATOM 511 C ILE A 38 11.697 -9.241 -7.501 1.00 0.00 C ATOM 512 O ILE A 38 10.570 -8.748 -7.497 1.00 0.00 O ATOM 513 CB ILE A 38 13.947 -8.391 -6.618 1.00 0.00 C ATOM 514 CG1 ILE A 38 14.694 -8.006 -5.339 1.00 0.00 C ATOM 515 CG2 ILE A 38 13.729 -7.189 -7.539 1.00 0.00 C ATOM 516 CD1 ILE A 38 13.879 -7.015 -4.505 1.00 0.00 C ATOM 0 H ILE A 38 13.823 -10.700 -5.732 1.00 0.00 H new ATOM 0 HA ILE A 38 12.112 -8.420 -5.587 1.00 0.00 H new ATOM 0 HB ILE A 38 14.576 -9.099 -7.157 1.00 0.00 H new ATOM 0 HG12 ILE A 38 14.899 -8.900 -4.750 1.00 0.00 H new ATOM 0 HG13 ILE A 38 15.657 -7.565 -5.595 1.00 0.00 H new ATOM 0 HG21 ILE A 38 14.688 -6.718 -7.756 1.00 0.00 H new ATOM 0 HG22 ILE A 38 13.270 -7.522 -8.470 1.00 0.00 H new ATOM 0 HG23 ILE A 38 13.074 -6.469 -7.049 1.00 0.00 H new ATOM 0 HD11 ILE A 38 14.433 -6.758 -3.602 1.00 0.00 H new ATOM 0 HD12 ILE A 38 13.697 -6.112 -5.088 1.00 0.00 H new ATOM 0 HD13 ILE A 38 12.926 -7.468 -4.230 1.00 0.00 H new ATOM 528 N GLU A 39 12.209 -9.933 -8.507 1.00 0.00 N ATOM 529 CA GLU A 39 11.445 -10.166 -9.721 1.00 0.00 C ATOM 530 C GLU A 39 10.105 -10.824 -9.387 1.00 0.00 C ATOM 531 O GLU A 39 9.075 -10.467 -9.957 1.00 0.00 O ATOM 532 CB GLU A 39 12.240 -11.016 -10.715 1.00 0.00 C ATOM 533 CG GLU A 39 13.276 -10.168 -11.456 1.00 0.00 C ATOM 534 CD GLU A 39 14.686 -10.440 -10.928 1.00 0.00 C ATOM 535 OE1 GLU A 39 14.951 -10.025 -9.779 1.00 0.00 O ATOM 536 OE2 GLU A 39 15.466 -11.056 -11.686 1.00 0.00 O ATOM 0 H GLU A 39 13.144 -10.340 -8.507 1.00 0.00 H new ATOM 0 HA GLU A 39 11.248 -9.203 -10.193 1.00 0.00 H new ATOM 0 HB2 GLU A 39 12.740 -11.828 -10.186 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.560 -11.474 -11.433 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.235 -10.387 -12.523 1.00 0.00 H new ATOM 0 HG3 GLU A 39 13.037 -9.111 -11.338 1.00 0.00 H new ATOM 543 N ALA A 40 10.161 -11.772 -8.463 1.00 0.00 N ATOM 544 CA ALA A 40 8.965 -12.483 -8.046 1.00 0.00 C ATOM 545 C ALA A 40 7.877 -11.471 -7.680 1.00 0.00 C ATOM 546 O ALA A 40 6.713 -11.650 -8.034 1.00 0.00 O ATOM 547 CB ALA A 40 9.305 -13.419 -6.885 1.00 0.00 C ATOM 0 H ALA A 40 11.017 -12.064 -7.991 1.00 0.00 H new ATOM 0 HA ALA A 40 8.582 -13.099 -8.859 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.407 -13.952 -6.573 1.00 0.00 H new ATOM 0 HB2 ALA A 40 10.060 -14.137 -7.205 1.00 0.00 H new ATOM 0 HB3 ALA A 40 9.690 -12.836 -6.048 1.00 0.00 H new ATOM 553 N ALA A 41 8.296 -10.429 -6.976 1.00 0.00 N ATOM 554 CA ALA A 41 7.372 -9.388 -6.558 1.00 0.00 C ATOM 555 C ALA A 41 6.984 -8.540 -7.770 1.00 0.00 C ATOM 556 O ALA A 41 5.802 -8.390 -8.074 1.00 0.00 O ATOM 557 CB ALA A 41 8.011 -8.556 -5.444 1.00 0.00 C ATOM 0 H ALA A 41 9.263 -10.284 -6.685 1.00 0.00 H new ATOM 0 HA ALA A 41 6.458 -9.825 -6.155 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.318 -7.775 -5.130 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.241 -9.200 -4.595 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.930 -8.100 -5.812 1.00 0.00 H new ATOM 563 N MET A 42 8.002 -8.007 -8.430 1.00 0.00 N ATOM 564 CA MET A 42 7.782 -7.178 -9.603 1.00 0.00 C ATOM 565 C MET A 42 6.626 -7.718 -10.447 1.00 0.00 C ATOM 566 O MET A 42 5.822 -6.948 -10.969 1.00 0.00 O ATOM 567 CB MET A 42 9.057 -7.139 -10.448 1.00 0.00 C ATOM 568 CG MET A 42 10.132 -6.279 -9.779 1.00 0.00 C ATOM 569 SD MET A 42 11.674 -6.431 -10.665 1.00 0.00 S ATOM 570 CE MET A 42 11.409 -5.230 -11.958 1.00 0.00 C ATOM 0 H MET A 42 8.981 -8.133 -8.175 1.00 0.00 H new ATOM 0 HA MET A 42 7.525 -6.172 -9.271 1.00 0.00 H new ATOM 0 HB2 MET A 42 9.434 -8.152 -10.592 1.00 0.00 H new ATOM 0 HB3 MET A 42 8.830 -6.740 -11.437 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.815 -5.236 -9.760 1.00 0.00 H new ATOM 0 HG3 MET A 42 10.266 -6.590 -8.743 1.00 0.00 H new ATOM 0 HE1 MET A 42 12.371 -4.894 -12.345 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.832 -5.684 -12.764 1.00 0.00 H new ATOM 0 HE3 MET A 42 10.862 -4.377 -11.556 1.00 0.00 H new ATOM 580 N ASP A 43 6.581 -9.038 -10.555 1.00 0.00 N ATOM 581 CA ASP A 43 5.537 -9.690 -11.328 1.00 0.00 C ATOM 582 C ASP A 43 4.169 -9.216 -10.831 1.00 0.00 C ATOM 583 O ASP A 43 3.402 -8.623 -11.586 1.00 0.00 O ATOM 584 CB ASP A 43 5.599 -11.210 -11.165 1.00 0.00 C ATOM 585 CG ASP A 43 5.919 -11.985 -12.444 1.00 0.00 C ATOM 586 OD1 ASP A 43 7.112 -11.993 -12.819 1.00 0.00 O ATOM 587 OD2 ASP A 43 4.965 -12.552 -13.018 1.00 0.00 O ATOM 0 H ASP A 43 7.250 -9.673 -10.120 1.00 0.00 H new ATOM 0 HA ASP A 43 5.684 -9.434 -12.377 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.353 -11.449 -10.415 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.642 -11.558 -10.777 1.00 0.00 H new ATOM 592 N TRP A 44 3.907 -9.496 -9.562 1.00 0.00 N ATOM 593 CA TRP A 44 2.646 -9.106 -8.955 1.00 0.00 C ATOM 594 C TRP A 44 2.478 -7.597 -9.142 1.00 0.00 C ATOM 595 O TRP A 44 1.492 -7.146 -9.724 1.00 0.00 O ATOM 596 CB TRP A 44 2.587 -9.537 -7.489 1.00 0.00 C ATOM 597 CG TRP A 44 1.213 -9.354 -6.841 1.00 0.00 C ATOM 598 CD1 TRP A 44 0.281 -10.288 -6.604 1.00 0.00 C ATOM 599 CD2 TRP A 44 0.650 -8.118 -6.353 1.00 0.00 C ATOM 600 NE1 TRP A 44 -0.837 -9.747 -6.003 1.00 0.00 N ATOM 601 CE2 TRP A 44 -0.605 -8.385 -5.845 1.00 0.00 C ATOM 602 CE3 TRP A 44 1.183 -6.817 -6.342 1.00 0.00 C ATOM 603 CZ2 TRP A 44 -1.432 -7.402 -5.288 1.00 0.00 C ATOM 604 CZ3 TRP A 44 0.345 -5.846 -5.783 1.00 0.00 C ATOM 605 CH2 TRP A 44 -0.921 -6.099 -5.267 1.00 0.00 C ATOM 0 H TRP A 44 4.547 -9.988 -8.938 1.00 0.00 H new ATOM 0 HA TRP A 44 1.811 -9.612 -9.441 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.874 -10.586 -7.418 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.323 -8.966 -6.923 1.00 0.00 H new ATOM 0 HD1 TRP A 44 0.391 -11.333 -6.852 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -1.678 -10.253 -5.726 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.162 -6.585 -6.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.411 -7.636 -4.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.707 -4.829 -5.750 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.508 -5.293 -4.852 1.00 0.00 H new ATOM 616 N LEU A 45 3.455 -6.858 -8.638 1.00 0.00 N ATOM 617 CA LEU A 45 3.428 -5.409 -8.742 1.00 0.00 C ATOM 618 C LEU A 45 3.036 -5.011 -10.166 1.00 0.00 C ATOM 619 O LEU A 45 2.168 -4.162 -10.361 1.00 0.00 O ATOM 620 CB LEU A 45 4.760 -4.814 -8.281 1.00 0.00 C ATOM 621 CG LEU A 45 5.106 -5.007 -6.803 1.00 0.00 C ATOM 622 CD1 LEU A 45 6.621 -5.082 -6.600 1.00 0.00 C ATOM 623 CD2 LEU A 45 4.466 -3.917 -5.943 1.00 0.00 C ATOM 0 H LEU A 45 4.271 -7.236 -8.156 1.00 0.00 H new ATOM 0 HA LEU A 45 2.672 -4.993 -8.076 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.558 -5.252 -8.881 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.751 -3.745 -8.495 1.00 0.00 H new ATOM 0 HG LEU A 45 4.690 -5.960 -6.476 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.840 -5.219 -5.541 1.00 0.00 H new ATOM 0 HD12 LEU A 45 7.023 -5.923 -7.166 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.081 -4.157 -6.949 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.728 -4.078 -4.897 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.831 -2.941 -6.262 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.382 -3.954 -6.056 1.00 0.00 H new ATOM 635 N MET A 46 3.696 -5.644 -11.125 1.00 0.00 N ATOM 636 CA MET A 46 3.428 -5.367 -12.526 1.00 0.00 C ATOM 637 C MET A 46 2.006 -5.786 -12.906 1.00 0.00 C ATOM 638 O MET A 46 1.344 -5.109 -13.690 1.00 0.00 O ATOM 639 CB MET A 46 4.432 -6.123 -13.398 1.00 0.00 C ATOM 640 CG MET A 46 5.781 -5.401 -13.431 1.00 0.00 C ATOM 641 SD MET A 46 5.671 -3.948 -14.462 1.00 0.00 S ATOM 642 CE MET A 46 6.001 -2.681 -13.248 1.00 0.00 C ATOM 0 H MET A 46 4.416 -6.348 -10.959 1.00 0.00 H new ATOM 0 HA MET A 46 3.527 -4.294 -12.689 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.566 -7.134 -13.012 1.00 0.00 H new ATOM 0 HB3 MET A 46 4.041 -6.217 -14.411 1.00 0.00 H new ATOM 0 HG2 MET A 46 6.076 -5.118 -12.421 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.552 -6.070 -13.813 1.00 0.00 H new ATOM 0 HE1 MET A 46 5.797 -1.701 -13.680 1.00 0.00 H new ATOM 0 HE2 MET A 46 5.361 -2.834 -12.379 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.046 -2.733 -12.943 1.00 0.00 H new