USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 371 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 43 THR OG1 : rot 180:sc= 1.04 USER MOD Set 1.2: A 46 THR OG1 : rot 88:sc= 1.23 USER MOD Set 2.1: A 23 GLN : amide:sc= -1.28 X(o=-2.1,f=-2) USER MOD Set 2.2: A 29 GLN : amide:sc= -0.857 K(o=-2.1,f=-3.1!) USER MOD Single : A 13 GLN : amide:sc= 0.785 K(o=0.78,f=-4.6!) USER MOD Single : A 18 MET CE :methyl -156:sc= -0.172 (180deg=-0.893) USER MOD Single : A 22 SER OG : rot -27:sc= 0.223 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 9:sc= 0.173 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 81:sc= 1.2 USER MOD Single : A 35 SER OG : rot 96:sc= 1.23 USER MOD Single : A 39 LYS NZ :NH3+ 168:sc= -0.0252 (180deg=-0.176) USER MOD Single : A 42 CYS SG : rot -21:sc=-0.00632 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 HIS : no HE2:sc= -0.349 K(o=-0.35,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.325 -5.066 12.832 1.00 0.00 N ATOM 154 CA GLU A 10 9.306 -3.830 13.602 1.00 0.00 C ATOM 155 C GLU A 10 10.613 -3.653 14.370 1.00 0.00 C ATOM 156 O GLU A 10 11.226 -2.585 14.346 1.00 0.00 O ATOM 157 CB GLU A 10 8.122 -3.834 14.572 1.00 0.00 C ATOM 158 CG GLU A 10 6.770 -3.865 13.881 1.00 0.00 C ATOM 159 CD GLU A 10 5.620 -3.972 14.861 1.00 0.00 C ATOM 160 OE1 GLU A 10 5.480 -3.079 15.723 1.00 0.00 O ATOM 161 OE2 GLU A 10 4.845 -4.948 14.771 1.00 0.00 O ATOM 0 HA GLU A 10 9.197 -2.994 12.911 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.205 -4.700 15.229 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.178 -2.947 15.204 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.651 -2.962 13.283 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.737 -4.710 13.193 1.00 0.00 H new ATOM 168 N VAL A 11 11.047 -4.721 15.030 1.00 0.00 N ATOM 169 CA VAL A 11 12.288 -4.699 15.793 1.00 0.00 C ATOM 170 C VAL A 11 13.480 -4.513 14.857 1.00 0.00 C ATOM 171 O VAL A 11 14.435 -3.807 15.183 1.00 0.00 O ATOM 172 CB VAL A 11 12.471 -5.995 16.611 1.00 0.00 C ATOM 173 CG1 VAL A 11 13.734 -5.937 17.451 1.00 0.00 C ATOM 174 CG2 VAL A 11 11.262 -6.244 17.498 1.00 0.00 C ATOM 0 H VAL A 11 10.556 -5.615 15.051 1.00 0.00 H new ATOM 0 HA VAL A 11 12.234 -3.860 16.487 1.00 0.00 H new ATOM 0 HB VAL A 11 12.566 -6.822 15.908 1.00 0.00 H new ATOM 0 HG11 VAL A 11 13.838 -6.863 18.017 1.00 0.00 H new ATOM 0 HG12 VAL A 11 14.599 -5.811 16.800 1.00 0.00 H new ATOM 0 HG13 VAL A 11 13.674 -5.095 18.141 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.411 -7.162 18.066 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.137 -5.408 18.186 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.370 -6.341 16.879 1.00 0.00 H new ATOM 184 N ARG A 12 13.396 -5.135 13.688 1.00 0.00 N ATOM 185 CA ARG A 12 14.436 -5.025 12.674 1.00 0.00 C ATOM 186 C ARG A 12 14.649 -3.567 12.281 1.00 0.00 C ATOM 187 O ARG A 12 15.774 -3.062 12.307 1.00 0.00 O ATOM 188 CB ARG A 12 14.052 -5.838 11.439 1.00 0.00 C ATOM 189 CG ARG A 12 15.150 -5.907 10.396 1.00 0.00 C ATOM 190 CD ARG A 12 14.657 -6.513 9.095 1.00 0.00 C ATOM 191 NE ARG A 12 13.803 -5.587 8.351 1.00 0.00 N ATOM 192 CZ ARG A 12 13.076 -5.933 7.291 1.00 0.00 C ATOM 193 NH1 ARG A 12 13.006 -7.203 6.911 1.00 0.00 N ATOM 194 NH2 ARG A 12 12.406 -5.011 6.618 1.00 0.00 N ATOM 0 H ARG A 12 12.610 -5.726 13.417 1.00 0.00 H new ATOM 0 HA ARG A 12 15.364 -5.417 13.090 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.790 -6.850 11.747 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.161 -5.401 10.989 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.535 -4.905 10.207 1.00 0.00 H new ATOM 0 HG3 ARG A 12 15.980 -6.500 10.781 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.511 -6.794 8.479 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.103 -7.427 9.307 1.00 0.00 H new ATOM 0 HE ARG A 12 13.762 -4.617 8.664 1.00 0.00 H new ATOM 0 HH11 ARG A 12 13.511 -7.920 7.432 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.447 -7.462 6.098 1.00 0.00 H new ATOM 0 HH21 ARG A 12 12.447 -4.035 6.912 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.849 -5.276 5.806 1.00 0.00 H new ATOM 208 N GLN A 13 13.556 -2.894 11.934 1.00 0.00 N ATOM 209 CA GLN A 13 13.611 -1.495 11.527 1.00 0.00 C ATOM 210 C GLN A 13 14.166 -0.632 12.654 1.00 0.00 C ATOM 211 O GLN A 13 14.988 0.253 12.423 1.00 0.00 O ATOM 212 CB GLN A 13 12.221 -0.991 11.123 1.00 0.00 C ATOM 213 CG GLN A 13 11.559 -1.807 10.020 1.00 0.00 C ATOM 214 CD GLN A 13 12.395 -1.889 8.759 1.00 0.00 C ATOM 215 OE1 GLN A 13 13.200 -2.808 8.588 1.00 0.00 O ATOM 216 NE2 GLN A 13 12.211 -0.930 7.867 1.00 0.00 N ATOM 0 H GLN A 13 12.619 -3.297 11.927 1.00 0.00 H new ATOM 0 HA GLN A 13 14.274 -1.421 10.665 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.575 -0.996 12.001 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.304 0.045 10.794 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.366 -2.815 10.387 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.592 -1.365 9.780 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.535 -0.188 8.048 1.00 0.00 H new ATOM 0 HE22 GLN A 13 12.745 -0.932 6.998 1.00 0.00 H new ATOM 225 N ARG A 14 13.722 -0.912 13.876 1.00 0.00 N ATOM 226 CA ARG A 14 14.178 -0.175 15.052 1.00 0.00 C ATOM 227 C ARG A 14 15.684 -0.315 15.241 1.00 0.00 C ATOM 228 O ARG A 14 16.366 0.660 15.555 1.00 0.00 O ATOM 229 CB ARG A 14 13.457 -0.657 16.311 1.00 0.00 C ATOM 230 CG ARG A 14 11.991 -0.263 16.366 1.00 0.00 C ATOM 231 CD ARG A 14 11.323 -0.776 17.632 1.00 0.00 C ATOM 232 NE ARG A 14 9.930 -0.342 17.729 1.00 0.00 N ATOM 233 CZ ARG A 14 9.056 -0.825 18.607 1.00 0.00 C ATOM 234 NH1 ARG A 14 9.425 -1.760 19.477 1.00 0.00 N ATOM 235 NH2 ARG A 14 7.811 -0.368 18.617 1.00 0.00 N ATOM 0 H ARG A 14 13.044 -1.647 14.079 1.00 0.00 H new ATOM 0 HA ARG A 14 13.942 0.876 14.888 1.00 0.00 H new ATOM 0 HB2 ARG A 14 13.534 -1.743 16.370 1.00 0.00 H new ATOM 0 HB3 ARG A 14 13.965 -0.253 17.187 1.00 0.00 H new ATOM 0 HG2 ARG A 14 11.903 0.823 16.321 1.00 0.00 H new ATOM 0 HG3 ARG A 14 11.473 -0.661 15.493 1.00 0.00 H new ATOM 0 HD2 ARG A 14 11.366 -1.865 17.649 1.00 0.00 H new ATOM 0 HD3 ARG A 14 11.875 -0.422 18.503 1.00 0.00 H new ATOM 0 HE ARG A 14 9.608 0.377 17.082 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.383 -2.111 19.473 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.750 -2.127 20.148 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.527 0.352 17.953 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.138 -0.736 19.289 1.00 0.00 H new ATOM 249 N ALA A 15 16.193 -1.526 15.046 1.00 0.00 N ATOM 250 CA ALA A 15 17.614 -1.801 15.213 1.00 0.00 C ATOM 251 C ALA A 15 18.454 -0.990 14.233 1.00 0.00 C ATOM 252 O ALA A 15 19.408 -0.320 14.629 1.00 0.00 O ATOM 253 CB ALA A 15 17.890 -3.288 15.049 1.00 0.00 C ATOM 0 H ALA A 15 15.639 -2.337 14.771 1.00 0.00 H new ATOM 0 HA ALA A 15 17.897 -1.502 16.222 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.956 -3.476 15.177 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.330 -3.847 15.799 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.582 -3.608 14.054 1.00 0.00 H new ATOM 259 N VAL A 16 18.083 -1.035 12.961 1.00 0.00 N ATOM 260 CA VAL A 16 18.800 -0.290 11.930 1.00 0.00 C ATOM 261 C VAL A 16 18.667 1.212 12.171 1.00 0.00 C ATOM 262 O VAL A 16 19.604 1.980 11.947 1.00 0.00 O ATOM 263 CB VAL A 16 18.282 -0.624 10.514 1.00 0.00 C ATOM 264 CG1 VAL A 16 19.165 0.019 9.457 1.00 0.00 C ATOM 265 CG2 VAL A 16 18.206 -2.127 10.306 1.00 0.00 C ATOM 0 H VAL A 16 17.291 -1.578 12.616 1.00 0.00 H new ATOM 0 HA VAL A 16 19.848 -0.585 11.991 1.00 0.00 H new ATOM 0 HB VAL A 16 17.275 -0.217 10.416 1.00 0.00 H new ATOM 0 HG11 VAL A 16 18.784 -0.228 8.466 1.00 0.00 H new ATOM 0 HG12 VAL A 16 19.161 1.101 9.589 1.00 0.00 H new ATOM 0 HG13 VAL A 16 20.184 -0.355 9.558 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.839 -2.337 9.302 1.00 0.00 H new ATOM 0 HG22 VAL A 16 19.198 -2.562 10.428 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.527 -2.562 11.039 1.00 0.00 H new ATOM 275 N ARG A 17 17.492 1.616 12.640 1.00 0.00 N ATOM 276 CA ARG A 17 17.221 3.010 12.965 1.00 0.00 C ATOM 277 C ARG A 17 18.147 3.475 14.087 1.00 0.00 C ATOM 278 O ARG A 17 18.649 4.599 14.070 1.00 0.00 O ATOM 279 CB ARG A 17 15.753 3.156 13.370 1.00 0.00 C ATOM 280 CG ARG A 17 15.292 4.584 13.596 1.00 0.00 C ATOM 281 CD ARG A 17 13.794 4.619 13.843 1.00 0.00 C ATOM 282 NE ARG A 17 13.297 5.968 14.088 1.00 0.00 N ATOM 283 CZ ARG A 17 12.111 6.404 13.677 1.00 0.00 C ATOM 284 NH1 ARG A 17 11.330 5.628 12.936 1.00 0.00 N ATOM 285 NH2 ARG A 17 11.717 7.627 13.992 1.00 0.00 N ATOM 0 H ARG A 17 16.704 0.989 12.805 1.00 0.00 H new ATOM 0 HA ARG A 17 17.409 3.636 12.093 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.131 2.707 12.596 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.585 2.586 14.284 1.00 0.00 H new ATOM 0 HG2 ARG A 17 15.819 5.013 14.448 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.539 5.195 12.728 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.278 4.197 12.981 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.556 3.987 14.699 1.00 0.00 H new ATOM 0 HE ARG A 17 13.894 6.614 14.604 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.639 4.691 12.679 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.421 5.969 12.624 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.323 8.231 14.548 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.807 7.966 13.679 1.00 0.00 H new ATOM 299 N MET A 18 18.385 2.589 15.050 1.00 0.00 N ATOM 300 CA MET A 18 19.329 2.864 16.127 1.00 0.00 C ATOM 301 C MET A 18 20.734 3.040 15.564 1.00 0.00 C ATOM 302 O MET A 18 21.470 3.940 15.971 1.00 0.00 O ATOM 303 CB MET A 18 19.328 1.732 17.160 1.00 0.00 C ATOM 304 CG MET A 18 18.031 1.607 17.946 1.00 0.00 C ATOM 305 SD MET A 18 17.741 3.008 19.042 1.00 0.00 S ATOM 306 CE MET A 18 19.152 2.862 20.136 1.00 0.00 C ATOM 0 H MET A 18 17.937 1.675 15.106 1.00 0.00 H new ATOM 0 HA MET A 18 19.018 3.785 16.619 1.00 0.00 H new ATOM 0 HB2 MET A 18 19.523 0.789 16.649 1.00 0.00 H new ATOM 0 HB3 MET A 18 20.149 1.892 17.859 1.00 0.00 H new ATOM 0 HG2 MET A 18 17.197 1.517 17.250 1.00 0.00 H new ATOM 0 HG3 MET A 18 18.055 0.690 18.535 1.00 0.00 H new ATOM 0 HE1 MET A 18 18.926 3.343 21.088 1.00 0.00 H new ATOM 0 HE2 MET A 18 19.373 1.808 20.306 1.00 0.00 H new ATOM 0 HE3 MET A 18 20.016 3.346 19.681 1.00 0.00 H new ATOM 316 N VAL A 19 21.093 2.172 14.622 1.00 0.00 N ATOM 317 CA VAL A 19 22.388 2.246 13.957 1.00 0.00 C ATOM 318 C VAL A 19 22.559 3.593 13.264 1.00 0.00 C ATOM 319 O VAL A 19 23.577 4.253 13.430 1.00 0.00 O ATOM 320 CB VAL A 19 22.565 1.115 12.916 1.00 0.00 C ATOM 321 CG1 VAL A 19 23.900 1.234 12.199 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.439 -0.247 13.577 1.00 0.00 C ATOM 0 H VAL A 19 20.501 1.406 14.302 1.00 0.00 H new ATOM 0 HA VAL A 19 23.149 2.129 14.729 1.00 0.00 H new ATOM 0 HB VAL A 19 21.772 1.217 12.175 1.00 0.00 H new ATOM 0 HG11 VAL A 19 23.997 0.426 11.474 1.00 0.00 H new ATOM 0 HG12 VAL A 19 23.952 2.193 11.683 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.710 1.168 12.925 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.567 -1.028 12.828 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.206 -0.351 14.344 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.454 -0.340 14.034 1.00 0.00 H new ATOM 332 N LEU A 20 21.548 4.004 12.507 1.00 0.00 N ATOM 333 CA LEU A 20 21.605 5.264 11.777 1.00 0.00 C ATOM 334 C LEU A 20 21.702 6.447 12.734 1.00 0.00 C ATOM 335 O LEU A 20 22.521 7.346 12.539 1.00 0.00 O ATOM 336 CB LEU A 20 20.379 5.416 10.877 1.00 0.00 C ATOM 337 CG LEU A 20 20.241 4.350 9.788 1.00 0.00 C ATOM 338 CD1 LEU A 20 18.978 4.579 8.972 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.467 4.343 8.882 1.00 0.00 C ATOM 0 H LEU A 20 20.680 3.483 12.383 1.00 0.00 H new ATOM 0 HA LEU A 20 22.500 5.252 11.156 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.485 5.396 11.500 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.415 6.397 10.402 1.00 0.00 H new ATOM 0 HG LEU A 20 20.167 3.376 10.272 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.898 3.811 8.203 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.108 4.529 9.627 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.022 5.561 8.501 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.348 3.578 8.115 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.575 5.319 8.408 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.356 4.128 9.475 1.00 0.00 H new ATOM 351 N GLU A 21 20.874 6.432 13.777 1.00 0.00 N ATOM 352 CA GLU A 21 20.885 7.489 14.782 1.00 0.00 C ATOM 353 C GLU A 21 22.270 7.607 15.410 1.00 0.00 C ATOM 354 O GLU A 21 22.823 8.703 15.522 1.00 0.00 O ATOM 355 CB GLU A 21 19.843 7.213 15.870 1.00 0.00 C ATOM 356 CG GLU A 21 19.717 8.336 16.887 1.00 0.00 C ATOM 357 CD GLU A 21 18.751 8.005 18.007 1.00 0.00 C ATOM 358 OE1 GLU A 21 17.525 8.038 17.772 1.00 0.00 O ATOM 359 OE2 GLU A 21 19.212 7.724 19.135 1.00 0.00 O ATOM 0 H GLU A 21 20.187 5.698 13.947 1.00 0.00 H new ATOM 0 HA GLU A 21 20.635 8.429 14.290 1.00 0.00 H new ATOM 0 HB2 GLU A 21 18.873 7.048 15.400 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.106 6.291 16.389 1.00 0.00 H new ATOM 0 HG2 GLU A 21 20.699 8.549 17.310 1.00 0.00 H new ATOM 0 HG3 GLU A 21 19.384 9.243 16.382 1.00 0.00 H new ATOM 366 N SER A 22 22.829 6.468 15.799 1.00 0.00 N ATOM 367 CA SER A 22 24.153 6.422 16.400 1.00 0.00 C ATOM 368 C SER A 22 25.212 6.852 15.383 1.00 0.00 C ATOM 369 O SER A 22 26.127 7.611 15.704 1.00 0.00 O ATOM 370 CB SER A 22 24.436 5.003 16.908 1.00 0.00 C ATOM 371 OG SER A 22 25.574 4.968 17.752 1.00 0.00 O ATOM 0 H SER A 22 22.380 5.557 15.707 1.00 0.00 H new ATOM 0 HA SER A 22 24.191 7.113 17.242 1.00 0.00 H new ATOM 0 HB2 SER A 22 23.568 4.631 17.452 1.00 0.00 H new ATOM 0 HB3 SER A 22 24.591 4.336 16.060 1.00 0.00 H new ATOM 0 HG SER A 22 26.179 5.703 17.517 1.00 0.00 H new ATOM 377 N GLN A 23 25.053 6.393 14.143 1.00 0.00 N ATOM 378 CA GLN A 23 25.991 6.702 13.064 1.00 0.00 C ATOM 379 C GLN A 23 25.963 8.195 12.730 1.00 0.00 C ATOM 380 O GLN A 23 26.832 8.706 12.021 1.00 0.00 O ATOM 381 CB GLN A 23 25.650 5.870 11.823 1.00 0.00 C ATOM 382 CG GLN A 23 26.734 5.871 10.752 1.00 0.00 C ATOM 383 CD GLN A 23 26.348 5.058 9.527 1.00 0.00 C ATOM 384 OE1 GLN A 23 27.202 4.473 8.859 1.00 0.00 O ATOM 385 NE2 GLN A 23 25.061 5.025 9.215 1.00 0.00 N ATOM 0 H GLN A 23 24.274 5.799 13.858 1.00 0.00 H new ATOM 0 HA GLN A 23 26.998 6.449 13.396 1.00 0.00 H new ATOM 0 HB2 GLN A 23 25.460 4.842 12.130 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.725 6.249 11.388 1.00 0.00 H new ATOM 0 HG2 GLN A 23 26.941 6.898 10.451 1.00 0.00 H new ATOM 0 HG3 GLN A 23 27.656 5.470 11.173 1.00 0.00 H new ATOM 0 HE21 GLN A 23 24.383 5.522 9.793 1.00 0.00 H new ATOM 0 HE22 GLN A 23 24.748 4.502 8.397 1.00 0.00 H new ATOM 394 N GLY A 24 24.952 8.889 13.238 1.00 0.00 N ATOM 395 CA GLY A 24 24.903 10.332 13.110 1.00 0.00 C ATOM 396 C GLY A 24 26.064 11.003 13.822 1.00 0.00 C ATOM 397 O GLY A 24 26.505 12.088 13.433 1.00 0.00 O ATOM 0 H GLY A 24 24.164 8.477 13.737 1.00 0.00 H new ATOM 0 HA2 GLY A 24 24.919 10.604 12.054 1.00 0.00 H new ATOM 0 HA3 GLY A 24 23.963 10.701 13.520 1.00 0.00 H new ATOM 401 N GLU A 25 26.562 10.354 14.866 1.00 0.00 N ATOM 402 CA GLU A 25 27.719 10.857 15.591 1.00 0.00 C ATOM 403 C GLU A 25 28.915 9.934 15.369 1.00 0.00 C ATOM 404 O GLU A 25 30.049 10.390 15.218 1.00 0.00 O ATOM 405 CB GLU A 25 27.403 10.984 17.082 1.00 0.00 C ATOM 406 CG GLU A 25 28.507 11.649 17.886 1.00 0.00 C ATOM 407 CD GLU A 25 28.095 11.927 19.315 1.00 0.00 C ATOM 408 OE1 GLU A 25 27.527 13.011 19.574 1.00 0.00 O ATOM 409 OE2 GLU A 25 28.333 11.066 20.188 1.00 0.00 O ATOM 0 H GLU A 25 26.183 9.479 15.229 1.00 0.00 H new ATOM 0 HA GLU A 25 27.969 11.848 15.212 1.00 0.00 H new ATOM 0 HB2 GLU A 25 26.483 11.556 17.202 1.00 0.00 H new ATOM 0 HB3 GLU A 25 27.216 9.991 17.491 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.390 11.010 17.883 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.790 12.585 17.404 1.00 0.00 H new ATOM 416 N TYR A 26 28.646 8.638 15.333 1.00 0.00 N ATOM 417 CA TYR A 26 29.677 7.644 15.073 1.00 0.00 C ATOM 418 C TYR A 26 29.936 7.558 13.574 1.00 0.00 C ATOM 419 O TYR A 26 29.116 7.035 12.824 1.00 0.00 O ATOM 420 CB TYR A 26 29.258 6.274 15.618 1.00 0.00 C ATOM 421 CG TYR A 26 29.169 6.206 17.131 1.00 0.00 C ATOM 422 CD1 TYR A 26 28.280 7.006 17.839 1.00 0.00 C ATOM 423 CD2 TYR A 26 29.977 5.336 17.851 1.00 0.00 C ATOM 424 CE1 TYR A 26 28.201 6.941 19.215 1.00 0.00 C ATOM 425 CE2 TYR A 26 29.903 5.265 19.228 1.00 0.00 C ATOM 426 CZ TYR A 26 29.016 6.071 19.904 1.00 0.00 C ATOM 427 OH TYR A 26 28.936 6.003 21.275 1.00 0.00 O ATOM 0 H TYR A 26 27.715 8.248 15.482 1.00 0.00 H new ATOM 0 HA TYR A 26 30.593 7.946 15.581 1.00 0.00 H new ATOM 0 HB2 TYR A 26 28.288 6.009 15.196 1.00 0.00 H new ATOM 0 HB3 TYR A 26 29.971 5.525 15.273 1.00 0.00 H new ATOM 0 HD1 TYR A 26 27.640 7.691 17.303 1.00 0.00 H new ATOM 0 HD2 TYR A 26 30.676 4.703 17.324 1.00 0.00 H new ATOM 0 HE1 TYR A 26 27.503 7.569 19.749 1.00 0.00 H new ATOM 0 HE2 TYR A 26 30.538 4.581 19.771 1.00 0.00 H new ATOM 0 HH TYR A 26 29.576 5.340 21.608 1.00 0.00 H new ATOM 437 N ASP A 27 31.083 8.071 13.152 1.00 0.00 N ATOM 438 CA ASP A 27 31.396 8.200 11.729 1.00 0.00 C ATOM 439 C ASP A 27 31.784 6.859 11.119 1.00 0.00 C ATOM 440 O ASP A 27 31.657 6.652 9.910 1.00 0.00 O ATOM 441 CB ASP A 27 32.532 9.206 11.518 1.00 0.00 C ATOM 442 CG ASP A 27 33.865 8.719 12.060 1.00 0.00 C ATOM 443 OD1 ASP A 27 34.164 8.980 13.246 1.00 0.00 O ATOM 444 OD2 ASP A 27 34.618 8.069 11.307 1.00 0.00 O ATOM 0 H ASP A 27 31.817 8.407 13.775 1.00 0.00 H new ATOM 0 HA ASP A 27 30.496 8.559 11.229 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.633 9.413 10.453 1.00 0.00 H new ATOM 0 HB3 ASP A 27 32.271 10.147 12.002 1.00 0.00 H new ATOM 449 N SER A 28 32.266 5.958 11.952 1.00 0.00 N ATOM 450 CA SER A 28 32.693 4.652 11.490 1.00 0.00 C ATOM 451 C SER A 28 31.584 3.625 11.702 1.00 0.00 C ATOM 452 O SER A 28 31.297 3.238 12.836 1.00 0.00 O ATOM 453 CB SER A 28 33.968 4.236 12.226 1.00 0.00 C ATOM 454 OG SER A 28 34.977 5.229 12.093 1.00 0.00 O ATOM 0 H SER A 28 32.372 6.107 12.955 1.00 0.00 H new ATOM 0 HA SER A 28 32.907 4.702 10.422 1.00 0.00 H new ATOM 0 HB2 SER A 28 33.748 4.075 13.281 1.00 0.00 H new ATOM 0 HB3 SER A 28 34.330 3.288 11.828 1.00 0.00 H new ATOM 0 HG SER A 28 34.593 6.032 11.683 1.00 0.00 H new ATOM 460 N GLN A 29 30.964 3.190 10.607 1.00 0.00 N ATOM 461 CA GLN A 29 29.843 2.252 10.667 1.00 0.00 C ATOM 462 C GLN A 29 30.223 0.975 11.411 1.00 0.00 C ATOM 463 O GLN A 29 29.421 0.424 12.164 1.00 0.00 O ATOM 464 CB GLN A 29 29.360 1.909 9.255 1.00 0.00 C ATOM 465 CG GLN A 29 28.336 0.778 9.215 1.00 0.00 C ATOM 466 CD GLN A 29 27.841 0.466 7.815 1.00 0.00 C ATOM 467 OE1 GLN A 29 27.538 -0.685 7.492 1.00 0.00 O ATOM 468 NE2 GLN A 29 27.734 1.487 6.980 1.00 0.00 N ATOM 0 H GLN A 29 31.221 3.474 9.661 1.00 0.00 H new ATOM 0 HA GLN A 29 29.035 2.736 11.216 1.00 0.00 H new ATOM 0 HB2 GLN A 29 28.922 2.800 8.804 1.00 0.00 H new ATOM 0 HB3 GLN A 29 30.219 1.631 8.644 1.00 0.00 H new ATOM 0 HG2 GLN A 29 28.780 -0.120 9.645 1.00 0.00 H new ATOM 0 HG3 GLN A 29 27.486 1.045 9.843 1.00 0.00 H new ATOM 0 HE21 GLN A 29 27.995 2.425 7.285 1.00 0.00 H new ATOM 0 HE22 GLN A 29 27.391 1.336 6.031 1.00 0.00 H new ATOM 477 N TRP A 30 31.451 0.520 11.203 1.00 0.00 N ATOM 478 CA TRP A 30 31.939 -0.695 11.844 1.00 0.00 C ATOM 479 C TRP A 30 31.928 -0.548 13.361 1.00 0.00 C ATOM 480 O TRP A 30 31.593 -1.488 14.084 1.00 0.00 O ATOM 481 CB TRP A 30 33.349 -1.020 11.347 1.00 0.00 C ATOM 482 CG TRP A 30 33.419 -1.165 9.861 1.00 0.00 C ATOM 483 CD1 TRP A 30 33.823 -0.219 8.966 1.00 0.00 C ATOM 484 CD2 TRP A 30 33.060 -2.320 9.094 1.00 0.00 C ATOM 485 NE1 TRP A 30 33.737 -0.713 7.690 1.00 0.00 N ATOM 486 CE2 TRP A 30 33.271 -2.001 7.742 1.00 0.00 C ATOM 487 CE3 TRP A 30 32.581 -3.594 9.423 1.00 0.00 C ATOM 488 CZ2 TRP A 30 33.018 -2.908 6.716 1.00 0.00 C ATOM 489 CZ3 TRP A 30 32.331 -4.492 8.405 1.00 0.00 C ATOM 490 CH2 TRP A 30 32.551 -4.146 7.064 1.00 0.00 C ATOM 0 H TRP A 30 32.130 0.975 10.593 1.00 0.00 H new ATOM 0 HA TRP A 30 31.274 -1.518 11.579 1.00 0.00 H new ATOM 0 HB2 TRP A 30 34.032 -0.231 11.663 1.00 0.00 H new ATOM 0 HB3 TRP A 30 33.690 -1.944 11.814 1.00 0.00 H new ATOM 0 HD1 TRP A 30 34.161 0.774 9.224 1.00 0.00 H new ATOM 0 HE1 TRP A 30 33.980 -0.205 6.840 1.00 0.00 H new ATOM 0 HE3 TRP A 30 32.410 -3.869 10.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 33.185 -2.644 5.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 31.960 -5.477 8.645 1.00 0.00 H new ATOM 0 HH2 TRP A 30 32.348 -4.871 6.290 1.00 0.00 H new ATOM 501 N ALA A 31 32.265 0.646 13.836 1.00 0.00 N ATOM 502 CA ALA A 31 32.252 0.931 15.262 1.00 0.00 C ATOM 503 C ALA A 31 30.824 0.930 15.782 1.00 0.00 C ATOM 504 O ALA A 31 30.546 0.438 16.879 1.00 0.00 O ATOM 505 CB ALA A 31 32.922 2.268 15.546 1.00 0.00 C ATOM 0 H ALA A 31 32.551 1.432 13.252 1.00 0.00 H new ATOM 0 HA ALA A 31 32.813 0.152 15.778 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.903 2.464 16.618 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.956 2.238 15.201 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.388 3.061 15.022 1.00 0.00 H new ATOM 511 N THR A 32 29.921 1.477 14.978 1.00 0.00 N ATOM 512 CA THR A 32 28.508 1.508 15.308 1.00 0.00 C ATOM 513 C THR A 32 27.940 0.092 15.405 1.00 0.00 C ATOM 514 O THR A 32 27.296 -0.257 16.392 1.00 0.00 O ATOM 515 CB THR A 32 27.721 2.302 14.246 1.00 0.00 C ATOM 516 OG1 THR A 32 28.427 3.507 13.926 1.00 0.00 O ATOM 517 CG2 THR A 32 26.327 2.652 14.744 1.00 0.00 C ATOM 0 H THR A 32 30.150 1.909 14.083 1.00 0.00 H new ATOM 0 HA THR A 32 28.404 1.999 16.276 1.00 0.00 H new ATOM 0 HB THR A 32 27.624 1.678 13.357 1.00 0.00 H new ATOM 0 HG1 THR A 32 27.927 4.010 13.250 1.00 0.00 H new ATOM 0 HG21 THR A 32 25.795 3.212 13.974 1.00 0.00 H new ATOM 0 HG22 THR A 32 25.781 1.736 14.969 1.00 0.00 H new ATOM 0 HG23 THR A 32 26.405 3.259 15.646 1.00 0.00 H new ATOM 525 N ILE A 33 28.207 -0.724 14.388 1.00 0.00 N ATOM 526 CA ILE A 33 27.710 -2.100 14.346 1.00 0.00 C ATOM 527 C ILE A 33 28.154 -2.889 15.578 1.00 0.00 C ATOM 528 O ILE A 33 27.338 -3.532 16.239 1.00 0.00 O ATOM 529 CB ILE A 33 28.187 -2.835 13.070 1.00 0.00 C ATOM 530 CG1 ILE A 33 27.642 -2.141 11.821 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.760 -4.299 13.093 1.00 0.00 C ATOM 532 CD1 ILE A 33 28.136 -2.741 10.521 1.00 0.00 C ATOM 0 H ILE A 33 28.767 -0.456 13.578 1.00 0.00 H new ATOM 0 HA ILE A 33 26.622 -2.041 14.334 1.00 0.00 H new ATOM 0 HB ILE A 33 29.276 -2.799 13.044 1.00 0.00 H new ATOM 0 HG12 ILE A 33 26.553 -2.184 11.839 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.920 -1.087 11.852 1.00 0.00 H new ATOM 0 HG21 ILE A 33 28.107 -4.794 12.186 1.00 0.00 H new ATOM 0 HG22 ILE A 33 28.194 -4.791 13.963 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.673 -4.360 13.146 1.00 0.00 H new ATOM 0 HD11 ILE A 33 27.706 -2.195 9.682 1.00 0.00 H new ATOM 0 HD12 ILE A 33 29.223 -2.673 10.479 1.00 0.00 H new ATOM 0 HD13 ILE A 33 27.835 -3.787 10.466 1.00 0.00 H new ATOM 544 N CYS A 34 29.443 -2.807 15.896 1.00 0.00 N ATOM 545 CA CYS A 34 30.011 -3.537 17.027 1.00 0.00 C ATOM 546 C CYS A 34 29.447 -3.045 18.363 1.00 0.00 C ATOM 547 O CYS A 34 29.605 -3.701 19.390 1.00 0.00 O ATOM 548 CB CYS A 34 31.536 -3.406 17.024 1.00 0.00 C ATOM 549 SG CYS A 34 32.325 -3.995 15.504 1.00 0.00 S ATOM 0 H CYS A 34 30.118 -2.239 15.383 1.00 0.00 H new ATOM 0 HA CYS A 34 29.734 -4.585 16.916 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.800 -2.360 17.176 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.940 -3.963 17.870 1.00 0.00 H new ATOM 0 HG CYS A 34 32.237 -3.079 14.586 1.00 0.00 H new ATOM 555 N SER A 35 28.796 -1.892 18.350 1.00 0.00 N ATOM 556 CA SER A 35 28.196 -1.351 19.558 1.00 0.00 C ATOM 557 C SER A 35 26.702 -1.675 19.618 1.00 0.00 C ATOM 558 O SER A 35 26.179 -2.047 20.666 1.00 0.00 O ATOM 559 CB SER A 35 28.411 0.162 19.611 1.00 0.00 C ATOM 560 OG SER A 35 29.787 0.484 19.463 1.00 0.00 O ATOM 0 H SER A 35 28.670 -1.315 17.518 1.00 0.00 H new ATOM 0 HA SER A 35 28.678 -1.812 20.420 1.00 0.00 H new ATOM 0 HB2 SER A 35 27.834 0.643 18.821 1.00 0.00 H new ATOM 0 HB3 SER A 35 28.042 0.553 20.559 1.00 0.00 H new ATOM 0 HG SER A 35 29.975 0.691 18.524 1.00 0.00 H new ATOM 566 N ILE A 36 26.029 -1.553 18.481 1.00 0.00 N ATOM 567 CA ILE A 36 24.578 -1.714 18.422 1.00 0.00 C ATOM 568 C ILE A 36 24.166 -3.184 18.410 1.00 0.00 C ATOM 569 O ILE A 36 23.202 -3.566 19.074 1.00 0.00 O ATOM 570 CB ILE A 36 23.990 -1.009 17.179 1.00 0.00 C ATOM 571 CG1 ILE A 36 24.334 0.483 17.201 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.482 -1.204 17.103 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.767 1.229 18.394 1.00 0.00 C ATOM 0 H ILE A 36 26.465 -1.342 17.583 1.00 0.00 H new ATOM 0 HA ILE A 36 24.178 -1.251 19.324 1.00 0.00 H new ATOM 0 HB ILE A 36 24.435 -1.459 16.292 1.00 0.00 H new ATOM 0 HG12 ILE A 36 25.418 0.596 17.197 1.00 0.00 H new ATOM 0 HG13 ILE A 36 23.962 0.945 16.286 1.00 0.00 H new ATOM 0 HG21 ILE A 36 22.094 -0.698 16.219 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.255 -2.268 17.041 1.00 0.00 H new ATOM 0 HG23 ILE A 36 22.016 -0.786 17.995 1.00 0.00 H new ATOM 0 HD11 ILE A 36 24.055 2.279 18.337 1.00 0.00 H new ATOM 0 HD12 ILE A 36 22.680 1.150 18.390 1.00 0.00 H new ATOM 0 HD13 ILE A 36 24.159 0.795 19.314 1.00 0.00 H new ATOM 585 N ALA A 37 24.903 -4.009 17.671 1.00 0.00 N ATOM 586 CA ALA A 37 24.557 -5.422 17.523 1.00 0.00 C ATOM 587 C ALA A 37 24.385 -6.127 18.877 1.00 0.00 C ATOM 588 O ALA A 37 23.348 -6.755 19.110 1.00 0.00 O ATOM 589 CB ALA A 37 25.582 -6.144 16.657 1.00 0.00 C ATOM 0 H ALA A 37 25.742 -3.725 17.166 1.00 0.00 H new ATOM 0 HA ALA A 37 23.590 -5.463 17.021 1.00 0.00 H new ATOM 0 HB1 ALA A 37 25.303 -7.193 16.562 1.00 0.00 H new ATOM 0 HB2 ALA A 37 25.611 -5.685 15.669 1.00 0.00 H new ATOM 0 HB3 ALA A 37 26.566 -6.071 17.120 1.00 0.00 H new ATOM 595 N PRO A 38 25.370 -6.033 19.801 1.00 0.00 N ATOM 596 CA PRO A 38 25.271 -6.685 21.112 1.00 0.00 C ATOM 597 C PRO A 38 24.256 -5.994 22.021 1.00 0.00 C ATOM 598 O PRO A 38 23.691 -6.610 22.926 1.00 0.00 O ATOM 599 CB PRO A 38 26.689 -6.569 21.696 1.00 0.00 C ATOM 600 CG PRO A 38 27.551 -6.083 20.577 1.00 0.00 C ATOM 601 CD PRO A 38 26.648 -5.313 19.665 1.00 0.00 C ATOM 0 HA PRO A 38 24.926 -7.715 21.026 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.710 -5.875 22.536 1.00 0.00 H new ATOM 0 HB3 PRO A 38 27.038 -7.532 22.069 1.00 0.00 H new ATOM 0 HG2 PRO A 38 28.357 -5.452 20.951 1.00 0.00 H new ATOM 0 HG3 PRO A 38 28.016 -6.917 20.052 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.560 -4.269 19.967 1.00 0.00 H new ATOM 0 HD3 PRO A 38 27.009 -5.318 18.637 1.00 0.00 H new ATOM 609 N LYS A 39 24.014 -4.718 21.754 1.00 0.00 N ATOM 610 CA LYS A 39 23.083 -3.928 22.542 1.00 0.00 C ATOM 611 C LYS A 39 21.649 -4.352 22.242 1.00 0.00 C ATOM 612 O LYS A 39 20.832 -4.510 23.151 1.00 0.00 O ATOM 613 CB LYS A 39 23.274 -2.440 22.237 1.00 0.00 C ATOM 614 CG LYS A 39 22.484 -1.515 23.147 1.00 0.00 C ATOM 615 CD LYS A 39 22.701 -0.057 22.770 1.00 0.00 C ATOM 616 CE LYS A 39 21.967 0.888 23.711 1.00 0.00 C ATOM 617 NZ LYS A 39 22.472 0.797 25.106 1.00 0.00 N ATOM 0 H LYS A 39 24.455 -4.206 20.990 1.00 0.00 H new ATOM 0 HA LYS A 39 23.280 -4.098 23.601 1.00 0.00 H new ATOM 0 HB2 LYS A 39 24.333 -2.196 22.319 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.983 -2.251 21.204 1.00 0.00 H new ATOM 0 HG2 LYS A 39 21.423 -1.756 23.083 1.00 0.00 H new ATOM 0 HG3 LYS A 39 22.785 -1.675 24.182 1.00 0.00 H new ATOM 0 HD2 LYS A 39 23.767 0.168 22.789 1.00 0.00 H new ATOM 0 HD3 LYS A 39 22.358 0.109 21.749 1.00 0.00 H new ATOM 0 HE2 LYS A 39 22.076 1.912 23.353 1.00 0.00 H new ATOM 0 HE3 LYS A 39 20.902 0.657 23.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 22.094 1.589 25.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 22.165 -0.102 25.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 23.511 0.841 25.103 1.00 0.00 H new ATOM 631 N ILE A 40 21.359 -4.548 20.960 1.00 0.00 N ATOM 632 CA ILE A 40 20.042 -4.999 20.532 1.00 0.00 C ATOM 633 C ILE A 40 19.861 -6.482 20.842 1.00 0.00 C ATOM 634 O ILE A 40 18.827 -6.893 21.367 1.00 0.00 O ATOM 635 CB ILE A 40 19.821 -4.753 19.019 1.00 0.00 C ATOM 636 CG1 ILE A 40 19.922 -3.258 18.695 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.475 -5.306 18.566 1.00 0.00 C ATOM 638 CD1 ILE A 40 18.925 -2.396 19.444 1.00 0.00 C ATOM 0 H ILE A 40 22.021 -4.401 20.198 1.00 0.00 H new ATOM 0 HA ILE A 40 19.302 -4.420 21.084 1.00 0.00 H new ATOM 0 HB ILE A 40 20.605 -5.280 18.475 1.00 0.00 H new ATOM 0 HG12 ILE A 40 20.930 -2.914 18.926 1.00 0.00 H new ATOM 0 HG13 ILE A 40 19.775 -3.118 17.624 1.00 0.00 H new ATOM 0 HG21 ILE A 40 18.345 -5.120 17.500 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.441 -6.379 18.754 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.675 -4.815 19.120 1.00 0.00 H new ATOM 0 HD11 ILE A 40 19.061 -1.352 19.160 1.00 0.00 H new ATOM 0 HD12 ILE A 40 17.912 -2.711 19.194 1.00 0.00 H new ATOM 0 HD13 ILE A 40 19.085 -2.504 20.517 1.00 0.00 H new ATOM 650 N GLY A 41 20.880 -7.272 20.538 1.00 0.00 N ATOM 651 CA GLY A 41 20.802 -8.698 20.765 1.00 0.00 C ATOM 652 C GLY A 41 20.881 -9.478 19.469 1.00 0.00 C ATOM 653 O GLY A 41 20.027 -10.321 19.187 1.00 0.00 O ATOM 0 H GLY A 41 21.761 -6.949 20.137 1.00 0.00 H new ATOM 0 HA2 GLY A 41 21.613 -9.006 21.425 1.00 0.00 H new ATOM 0 HA3 GLY A 41 19.868 -8.934 21.275 1.00 0.00 H new ATOM 657 N CYS A 42 21.903 -9.184 18.676 1.00 0.00 N ATOM 658 CA CYS A 42 22.096 -9.828 17.387 1.00 0.00 C ATOM 659 C CYS A 42 23.576 -9.838 17.028 1.00 0.00 C ATOM 660 O CYS A 42 24.387 -9.213 17.713 1.00 0.00 O ATOM 661 CB CYS A 42 21.291 -9.092 16.311 1.00 0.00 C ATOM 662 SG CYS A 42 21.605 -7.312 16.251 1.00 0.00 S ATOM 0 H CYS A 42 22.618 -8.495 18.909 1.00 0.00 H new ATOM 0 HA CYS A 42 21.744 -10.858 17.445 1.00 0.00 H new ATOM 0 HB2 CYS A 42 21.523 -9.525 15.338 1.00 0.00 H new ATOM 0 HB3 CYS A 42 20.228 -9.258 16.489 1.00 0.00 H new ATOM 0 HG CYS A 42 22.104 -6.921 17.386 1.00 0.00 H new ATOM 668 N THR A 43 23.927 -10.547 15.968 1.00 0.00 N ATOM 669 CA THR A 43 25.307 -10.614 15.519 1.00 0.00 C ATOM 670 C THR A 43 25.601 -9.522 14.490 1.00 0.00 C ATOM 671 O THR A 43 24.699 -9.081 13.767 1.00 0.00 O ATOM 672 CB THR A 43 25.622 -11.997 14.916 1.00 0.00 C ATOM 673 OG1 THR A 43 24.657 -12.327 13.903 1.00 0.00 O ATOM 674 CG2 THR A 43 25.619 -13.074 15.993 1.00 0.00 C ATOM 0 H THR A 43 23.273 -11.086 15.401 1.00 0.00 H new ATOM 0 HA THR A 43 25.944 -10.456 16.389 1.00 0.00 H new ATOM 0 HB THR A 43 26.616 -11.952 14.470 1.00 0.00 H new ATOM 0 HG1 THR A 43 24.867 -13.206 13.525 1.00 0.00 H new ATOM 0 HG21 THR A 43 25.844 -14.040 15.542 1.00 0.00 H new ATOM 0 HG22 THR A 43 26.374 -12.840 16.744 1.00 0.00 H new ATOM 0 HG23 THR A 43 24.637 -13.114 16.465 1.00 0.00 H new ATOM 682 N PRO A 44 26.866 -9.061 14.426 1.00 0.00 N ATOM 683 CA PRO A 44 27.295 -8.029 13.472 1.00 0.00 C ATOM 684 C PRO A 44 26.950 -8.397 12.034 1.00 0.00 C ATOM 685 O PRO A 44 26.566 -7.537 11.241 1.00 0.00 O ATOM 686 CB PRO A 44 28.814 -7.967 13.671 1.00 0.00 C ATOM 687 CG PRO A 44 29.028 -8.452 15.061 1.00 0.00 C ATOM 688 CD PRO A 44 27.975 -9.499 15.294 1.00 0.00 C ATOM 0 HA PRO A 44 26.796 -7.075 13.646 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.335 -8.594 12.947 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.190 -6.952 13.543 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.028 -8.869 15.180 1.00 0.00 H new ATOM 0 HG3 PRO A 44 28.935 -7.637 15.779 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.329 -10.494 15.023 1.00 0.00 H new ATOM 0 HD3 PRO A 44 27.674 -9.542 16.341 1.00 0.00 H new ATOM 696 N GLU A 45 27.080 -9.682 11.716 1.00 0.00 N ATOM 697 CA GLU A 45 26.696 -10.207 10.412 1.00 0.00 C ATOM 698 C GLU A 45 25.261 -9.812 10.079 1.00 0.00 C ATOM 699 O GLU A 45 25.005 -9.125 9.089 1.00 0.00 O ATOM 700 CB GLU A 45 26.818 -11.734 10.416 1.00 0.00 C ATOM 701 CG GLU A 45 26.374 -12.402 9.120 1.00 0.00 C ATOM 702 CD GLU A 45 27.321 -12.145 7.968 1.00 0.00 C ATOM 703 OE1 GLU A 45 28.446 -12.683 7.996 1.00 0.00 O ATOM 704 OE2 GLU A 45 26.938 -11.432 7.016 1.00 0.00 O ATOM 0 H GLU A 45 27.453 -10.385 12.353 1.00 0.00 H new ATOM 0 HA GLU A 45 27.361 -9.787 9.657 1.00 0.00 H new ATOM 0 HB2 GLU A 45 27.856 -12.003 10.613 1.00 0.00 H new ATOM 0 HB3 GLU A 45 26.224 -12.132 11.238 1.00 0.00 H new ATOM 0 HG2 GLU A 45 26.290 -13.477 9.282 1.00 0.00 H new ATOM 0 HG3 GLU A 45 25.380 -12.042 8.854 1.00 0.00 H new ATOM 711 N THR A 46 24.340 -10.235 10.940 1.00 0.00 N ATOM 712 CA THR A 46 22.917 -10.024 10.725 1.00 0.00 C ATOM 713 C THR A 46 22.573 -8.534 10.671 1.00 0.00 C ATOM 714 O THR A 46 21.797 -8.097 9.818 1.00 0.00 O ATOM 715 CB THR A 46 22.099 -10.702 11.842 1.00 0.00 C ATOM 716 OG1 THR A 46 22.619 -12.016 12.096 1.00 0.00 O ATOM 717 CG2 THR A 46 20.633 -10.808 11.449 1.00 0.00 C ATOM 0 H THR A 46 24.561 -10.732 11.803 1.00 0.00 H new ATOM 0 HA THR A 46 22.661 -10.470 9.764 1.00 0.00 H new ATOM 0 HB THR A 46 22.178 -10.093 12.743 1.00 0.00 H new ATOM 0 HG1 THR A 46 23.338 -11.961 12.759 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.075 -11.290 12.252 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.230 -9.810 11.275 1.00 0.00 H new ATOM 0 HG23 THR A 46 20.542 -11.400 10.538 1.00 0.00 H new ATOM 725 N LEU A 47 23.169 -7.756 11.571 1.00 0.00 N ATOM 726 CA LEU A 47 22.909 -6.322 11.634 1.00 0.00 C ATOM 727 C LEU A 47 23.371 -5.631 10.355 1.00 0.00 C ATOM 728 O LEU A 47 22.660 -4.797 9.798 1.00 0.00 O ATOM 729 CB LEU A 47 23.608 -5.696 12.845 1.00 0.00 C ATOM 730 CG LEU A 47 23.310 -4.210 13.070 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.830 -3.996 13.359 1.00 0.00 C ATOM 732 CD2 LEU A 47 24.163 -3.658 14.200 1.00 0.00 C ATOM 0 H LEU A 47 23.835 -8.095 12.266 1.00 0.00 H new ATOM 0 HA LEU A 47 21.833 -6.183 11.739 1.00 0.00 H new ATOM 0 HB2 LEU A 47 23.317 -6.248 13.739 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.685 -5.821 12.729 1.00 0.00 H new ATOM 0 HG LEU A 47 23.561 -3.669 12.157 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.640 -2.934 13.516 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.239 -4.350 12.514 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.550 -4.551 14.255 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.937 -2.602 14.344 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.948 -4.204 15.119 1.00 0.00 H new ATOM 0 HD23 LEU A 47 25.218 -3.772 13.949 1.00 0.00 H new ATOM 744 N ARG A 48 24.557 -5.996 9.878 1.00 0.00 N ATOM 745 CA ARG A 48 25.115 -5.383 8.680 1.00 0.00 C ATOM 746 C ARG A 48 24.293 -5.742 7.446 1.00 0.00 C ATOM 747 O ARG A 48 24.182 -4.944 6.512 1.00 0.00 O ATOM 748 CB ARG A 48 26.578 -5.794 8.500 1.00 0.00 C ATOM 749 CG ARG A 48 27.201 -5.305 7.204 1.00 0.00 C ATOM 750 CD ARG A 48 28.716 -5.397 7.242 1.00 0.00 C ATOM 751 NE ARG A 48 29.309 -5.276 5.911 1.00 0.00 N ATOM 752 CZ ARG A 48 29.331 -4.160 5.180 1.00 0.00 C ATOM 753 NH1 ARG A 48 28.800 -3.028 5.641 1.00 0.00 N ATOM 754 NH2 ARG A 48 29.894 -4.182 3.980 1.00 0.00 N ATOM 0 H ARG A 48 25.148 -6.711 10.302 1.00 0.00 H new ATOM 0 HA ARG A 48 25.075 -4.301 8.802 1.00 0.00 H new ATOM 0 HB2 ARG A 48 27.159 -5.409 9.338 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.647 -6.881 8.537 1.00 0.00 H new ATOM 0 HG2 ARG A 48 26.821 -5.897 6.371 1.00 0.00 H new ATOM 0 HG3 ARG A 48 26.903 -4.272 7.024 1.00 0.00 H new ATOM 0 HD2 ARG A 48 29.110 -4.611 7.887 1.00 0.00 H new ATOM 0 HD3 ARG A 48 29.010 -6.349 7.684 1.00 0.00 H new ATOM 0 HE ARG A 48 29.739 -6.109 5.510 1.00 0.00 H new ATOM 0 HH11 ARG A 48 28.369 -3.006 6.565 1.00 0.00 H new ATOM 0 HH12 ARG A 48 28.825 -2.183 5.070 1.00 0.00 H new ATOM 0 HH21 ARG A 48 30.304 -5.046 3.625 1.00 0.00 H new ATOM 0 HH22 ARG A 48 29.917 -3.335 3.412 1.00 0.00 H new ATOM 768 N VAL A 49 23.706 -6.934 7.448 1.00 0.00 N ATOM 769 CA VAL A 49 22.807 -7.335 6.373 1.00 0.00 C ATOM 770 C VAL A 49 21.607 -6.394 6.323 1.00 0.00 C ATOM 771 O VAL A 49 21.209 -5.932 5.251 1.00 0.00 O ATOM 772 CB VAL A 49 22.316 -8.794 6.538 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.289 -9.149 5.472 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.481 -9.766 6.482 1.00 0.00 C ATOM 0 H VAL A 49 23.836 -7.635 8.177 1.00 0.00 H new ATOM 0 HA VAL A 49 23.367 -7.277 5.440 1.00 0.00 H new ATOM 0 HB VAL A 49 21.841 -8.874 7.516 1.00 0.00 H new ATOM 0 HG11 VAL A 49 20.961 -10.179 5.611 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.432 -8.481 5.556 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.738 -9.042 4.484 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.111 -10.784 6.600 1.00 0.00 H new ATOM 0 HG22 VAL A 49 23.987 -9.673 5.521 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.183 -9.539 7.285 1.00 0.00 H new ATOM 784 N TRP A 50 21.056 -6.093 7.493 1.00 0.00 N ATOM 785 CA TRP A 50 19.918 -5.188 7.594 1.00 0.00 C ATOM 786 C TRP A 50 20.297 -3.782 7.153 1.00 0.00 C ATOM 787 O TRP A 50 19.482 -3.066 6.572 1.00 0.00 O ATOM 788 CB TRP A 50 19.380 -5.154 9.021 1.00 0.00 C ATOM 789 CG TRP A 50 18.743 -6.438 9.454 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.130 -7.361 8.654 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.636 -6.931 10.794 1.00 0.00 C ATOM 792 NE1 TRP A 50 17.654 -8.401 9.415 1.00 0.00 N ATOM 793 CE2 TRP A 50 17.953 -8.160 10.732 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.056 -6.456 12.040 1.00 0.00 C ATOM 795 CZ2 TRP A 50 17.678 -8.915 11.870 1.00 0.00 C ATOM 796 CZ3 TRP A 50 18.783 -7.206 13.168 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.101 -8.425 13.076 1.00 0.00 C ATOM 0 H TRP A 50 21.380 -6.463 8.387 1.00 0.00 H new ATOM 0 HA TRP A 50 19.138 -5.563 6.931 1.00 0.00 H new ATOM 0 HB2 TRP A 50 20.197 -4.916 9.702 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.649 -4.349 9.106 1.00 0.00 H new ATOM 0 HD1 TRP A 50 18.034 -7.284 7.581 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.159 -9.219 9.059 1.00 0.00 H new ATOM 0 HE3 TRP A 50 19.585 -5.518 12.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.149 -9.854 11.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 19.101 -6.846 14.135 1.00 0.00 H new ATOM 0 HH2 TRP A 50 17.905 -8.990 13.975 1.00 0.00 H new ATOM 808 N VAL A 51 21.533 -3.384 7.434 1.00 0.00 N ATOM 809 CA VAL A 51 22.031 -2.091 6.985 1.00 0.00 C ATOM 810 C VAL A 51 21.988 -2.017 5.464 1.00 0.00 C ATOM 811 O VAL A 51 21.366 -1.118 4.896 1.00 0.00 O ATOM 812 CB VAL A 51 23.473 -1.826 7.473 1.00 0.00 C ATOM 813 CG1 VAL A 51 23.992 -0.495 6.941 1.00 0.00 C ATOM 814 CG2 VAL A 51 23.535 -1.851 8.992 1.00 0.00 C ATOM 0 H VAL A 51 22.205 -3.936 7.968 1.00 0.00 H new ATOM 0 HA VAL A 51 21.385 -1.325 7.414 1.00 0.00 H new ATOM 0 HB VAL A 51 24.112 -2.619 7.086 1.00 0.00 H new ATOM 0 HG11 VAL A 51 25.009 -0.332 7.299 1.00 0.00 H new ATOM 0 HG12 VAL A 51 23.989 -0.513 5.851 1.00 0.00 H new ATOM 0 HG13 VAL A 51 23.350 0.313 7.292 1.00 0.00 H new ATOM 0 HG21 VAL A 51 24.558 -1.663 9.318 1.00 0.00 H new ATOM 0 HG22 VAL A 51 22.878 -1.081 9.396 1.00 0.00 H new ATOM 0 HG23 VAL A 51 23.213 -2.828 9.353 1.00 0.00 H new ATOM 824 N ARG A 52 22.620 -2.993 4.813 1.00 0.00 N ATOM 825 CA ARG A 52 22.634 -3.069 3.353 1.00 0.00 C ATOM 826 C ARG A 52 21.212 -3.152 2.806 1.00 0.00 C ATOM 827 O ARG A 52 20.889 -2.545 1.785 1.00 0.00 O ATOM 828 CB ARG A 52 23.437 -4.289 2.891 1.00 0.00 C ATOM 829 CG ARG A 52 24.931 -4.195 3.162 1.00 0.00 C ATOM 830 CD ARG A 52 25.683 -3.542 2.007 1.00 0.00 C ATOM 831 NE ARG A 52 25.336 -2.133 1.824 1.00 0.00 N ATOM 832 CZ ARG A 52 25.577 -1.445 0.707 1.00 0.00 C ATOM 833 NH1 ARG A 52 26.119 -2.035 -0.350 1.00 0.00 N ATOM 834 NH2 ARG A 52 25.278 -0.155 0.653 1.00 0.00 N ATOM 0 H ARG A 52 23.131 -3.745 5.276 1.00 0.00 H new ATOM 0 HA ARG A 52 23.106 -2.165 2.970 1.00 0.00 H new ATOM 0 HB2 ARG A 52 23.045 -5.177 3.387 1.00 0.00 H new ATOM 0 HB3 ARG A 52 23.282 -4.427 1.821 1.00 0.00 H new ATOM 0 HG2 ARG A 52 25.098 -3.621 4.074 1.00 0.00 H new ATOM 0 HG3 ARG A 52 25.331 -5.194 3.336 1.00 0.00 H new ATOM 0 HD2 ARG A 52 26.755 -3.626 2.185 1.00 0.00 H new ATOM 0 HD3 ARG A 52 25.468 -4.086 1.087 1.00 0.00 H new ATOM 0 HE ARG A 52 24.882 -1.647 2.597 1.00 0.00 H new ATOM 0 HH11 ARG A 52 26.357 -3.026 -0.315 1.00 0.00 H new ATOM 0 HH12 ARG A 52 26.298 -1.497 -1.198 1.00 0.00 H new ATOM 0 HH21 ARG A 52 24.866 0.307 1.463 1.00 0.00 H new ATOM 0 HH22 ARG A 52 25.460 0.376 -0.199 1.00 0.00 H new ATOM 848 N GLN A 53 20.366 -3.899 3.504 1.00 0.00 N ATOM 849 CA GLN A 53 18.971 -4.047 3.119 1.00 0.00 C ATOM 850 C GLN A 53 18.246 -2.706 3.174 1.00 0.00 C ATOM 851 O GLN A 53 17.532 -2.347 2.240 1.00 0.00 O ATOM 852 CB GLN A 53 18.278 -5.073 4.020 1.00 0.00 C ATOM 853 CG GLN A 53 16.786 -5.208 3.760 1.00 0.00 C ATOM 854 CD GLN A 53 16.220 -6.503 4.304 1.00 0.00 C ATOM 855 OE1 GLN A 53 15.784 -6.580 5.453 1.00 0.00 O ATOM 856 NE2 GLN A 53 16.218 -7.533 3.472 1.00 0.00 N ATOM 0 H GLN A 53 20.625 -4.414 4.345 1.00 0.00 H new ATOM 0 HA GLN A 53 18.935 -4.406 2.091 1.00 0.00 H new ATOM 0 HB2 GLN A 53 18.751 -6.045 3.880 1.00 0.00 H new ATOM 0 HB3 GLN A 53 18.432 -4.791 5.062 1.00 0.00 H new ATOM 0 HG2 GLN A 53 16.263 -4.367 4.215 1.00 0.00 H new ATOM 0 HG3 GLN A 53 16.601 -5.156 2.687 1.00 0.00 H new ATOM 0 HE21 GLN A 53 16.589 -7.427 2.528 1.00 0.00 H new ATOM 0 HE22 GLN A 53 15.846 -8.433 3.775 1.00 0.00 H new ATOM 865 N HIS A 54 18.450 -1.962 4.256 1.00 0.00 N ATOM 866 CA HIS A 54 17.836 -0.646 4.411 1.00 0.00 C ATOM 867 C HIS A 54 18.335 0.302 3.323 1.00 0.00 C ATOM 868 O HIS A 54 17.582 1.130 2.811 1.00 0.00 O ATOM 869 CB HIS A 54 18.155 -0.067 5.797 1.00 0.00 C ATOM 870 CG HIS A 54 17.348 1.148 6.168 1.00 0.00 C ATOM 871 ND1 HIS A 54 17.161 2.227 5.329 1.00 0.00 N ATOM 872 CD2 HIS A 54 16.680 1.447 7.308 1.00 0.00 C ATOM 873 CE1 HIS A 54 16.421 3.133 5.937 1.00 0.00 C ATOM 874 NE2 HIS A 54 16.116 2.684 7.136 1.00 0.00 N ATOM 0 H HIS A 54 19.036 -2.247 5.040 1.00 0.00 H new ATOM 0 HA HIS A 54 16.756 -0.756 4.316 1.00 0.00 H new ATOM 0 HB2 HIS A 54 17.989 -0.841 6.547 1.00 0.00 H new ATOM 0 HB3 HIS A 54 19.213 0.191 5.834 1.00 0.00 H new ATOM 0 HD1 HIS A 54 17.537 2.311 4.385 1.00 0.00 H new ATOM 0 HD2 HIS A 54 16.606 0.826 8.189 1.00 0.00 H new ATOM 0 HE1 HIS A 54 16.117 4.082 5.522 1.00 0.00 H new ATOM 883 N GLU A 55 19.607 0.179 2.975 1.00 0.00 N ATOM 884 CA GLU A 55 20.203 1.016 1.941 1.00 0.00 C ATOM 885 C GLU A 55 19.598 0.695 0.578 1.00 0.00 C ATOM 886 O GLU A 55 19.261 1.595 -0.188 1.00 0.00 O ATOM 887 CB GLU A 55 21.717 0.825 1.911 1.00 0.00 C ATOM 888 CG GLU A 55 22.392 1.226 3.207 1.00 0.00 C ATOM 889 CD GLU A 55 23.878 0.961 3.187 1.00 0.00 C ATOM 890 OE1 GLU A 55 24.284 -0.199 3.387 1.00 0.00 O ATOM 891 OE2 GLU A 55 24.651 1.909 2.943 1.00 0.00 O ATOM 0 H GLU A 55 20.249 -0.494 3.394 1.00 0.00 H new ATOM 0 HA GLU A 55 19.989 2.059 2.175 1.00 0.00 H new ATOM 0 HB2 GLU A 55 21.941 -0.221 1.700 1.00 0.00 H new ATOM 0 HB3 GLU A 55 22.135 1.412 1.093 1.00 0.00 H new ATOM 0 HG2 GLU A 55 22.217 2.286 3.392 1.00 0.00 H new ATOM 0 HG3 GLU A 55 21.939 0.679 4.034 1.00 0.00 H new