USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=11 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= 0.67 USER MOD Set 1.2: A 46 THR OG1 : rot 74:sc= 0.716 USER MOD Set 2.1: A 23 GLN : amide:sc= 0.395 K(o=0.85,f=-2.1!) USER MOD Set 2.2: A 29 GLN : amide:sc= 0.452 K(o=0.85,f=-0.026) USER MOD Single : A 13 GLN : amide:sc= -0.0168 K(o=-0.017,f=-1.1) USER MOD Single : A 18 MET CE :methyl -160:sc= -0.0989 (180deg=-0.57) USER MOD Single : A 22 SER OG : rot 88:sc=0.000725 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 67:sc= 1.25 USER MOD Single : A 34 CYS SG : rot -30:sc= 0.0803 USER MOD Single : A 35 SER OG : rot 96:sc= 1.26 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot -168:sc= 0.381 USER MOD Single : A 53 GLN :FLIP amide:sc= -0.575 F(o=-1.7!,f=-0.58) USER MOD Single : A 54 HIS : no HD1:sc= -0.012 X(o=-0.012,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 8.440 -4.614 12.427 1.00 0.00 N ATOM 154 CA GLU A 10 8.977 -3.259 12.543 1.00 0.00 C ATOM 155 C GLU A 10 10.205 -3.217 13.454 1.00 0.00 C ATOM 156 O GLU A 10 10.963 -2.245 13.437 1.00 0.00 O ATOM 157 CB GLU A 10 7.899 -2.280 13.033 1.00 0.00 C ATOM 158 CG GLU A 10 7.629 -2.305 14.534 1.00 0.00 C ATOM 159 CD GLU A 10 7.159 -3.648 15.051 1.00 0.00 C ATOM 160 OE1 GLU A 10 6.376 -4.326 14.354 1.00 0.00 O ATOM 161 OE2 GLU A 10 7.573 -4.025 16.167 1.00 0.00 O ATOM 0 HA GLU A 10 9.294 -2.947 11.548 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.194 -1.269 12.750 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.968 -2.498 12.509 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.540 -2.022 15.062 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.877 -1.552 14.770 1.00 0.00 H new ATOM 168 N VAL A 11 10.407 -4.282 14.228 1.00 0.00 N ATOM 169 CA VAL A 11 11.584 -4.404 15.086 1.00 0.00 C ATOM 170 C VAL A 11 12.855 -4.332 14.244 1.00 0.00 C ATOM 171 O VAL A 11 13.870 -3.770 14.662 1.00 0.00 O ATOM 172 CB VAL A 11 11.564 -5.730 15.891 1.00 0.00 C ATOM 173 CG1 VAL A 11 12.849 -5.921 16.685 1.00 0.00 C ATOM 174 CG2 VAL A 11 10.366 -5.767 16.827 1.00 0.00 C ATOM 0 H VAL A 11 9.768 -5.076 14.278 1.00 0.00 H new ATOM 0 HA VAL A 11 11.567 -3.576 15.795 1.00 0.00 H new ATOM 0 HB VAL A 11 11.484 -6.547 15.174 1.00 0.00 H new ATOM 0 HG11 VAL A 11 12.800 -6.860 17.237 1.00 0.00 H new ATOM 0 HG12 VAL A 11 13.698 -5.945 16.002 1.00 0.00 H new ATOM 0 HG13 VAL A 11 12.970 -5.095 17.385 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.368 -6.704 17.384 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.423 -4.931 17.524 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.447 -5.693 16.245 1.00 0.00 H new ATOM 184 N ARG A 12 12.773 -4.882 13.038 1.00 0.00 N ATOM 185 CA ARG A 12 13.889 -4.862 12.105 1.00 0.00 C ATOM 186 C ARG A 12 14.257 -3.425 11.747 1.00 0.00 C ATOM 187 O ARG A 12 15.421 -3.038 11.816 1.00 0.00 O ATOM 188 CB ARG A 12 13.523 -5.638 10.845 1.00 0.00 C ATOM 189 CG ARG A 12 14.646 -5.726 9.826 1.00 0.00 C ATOM 190 CD ARG A 12 14.157 -6.339 8.524 1.00 0.00 C ATOM 191 NE ARG A 12 13.102 -5.538 7.904 1.00 0.00 N ATOM 192 CZ ARG A 12 12.638 -5.736 6.671 1.00 0.00 C ATOM 193 NH1 ARG A 12 13.072 -6.762 5.948 1.00 0.00 N ATOM 194 NH2 ARG A 12 11.716 -4.924 6.170 1.00 0.00 N ATOM 0 H ARG A 12 11.939 -5.350 12.683 1.00 0.00 H new ATOM 0 HA ARG A 12 14.751 -5.333 12.577 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.222 -6.647 11.127 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.659 -5.166 10.378 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.047 -4.730 9.635 1.00 0.00 H new ATOM 0 HG3 ARG A 12 15.462 -6.326 10.230 1.00 0.00 H new ATOM 0 HD2 ARG A 12 14.993 -6.435 7.832 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.784 -7.345 8.715 1.00 0.00 H new ATOM 0 HE ARG A 12 12.695 -4.779 8.451 1.00 0.00 H new ATOM 0 HH11 ARG A 12 13.764 -7.403 6.336 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.713 -6.909 5.004 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.362 -4.148 6.729 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.361 -5.076 5.226 1.00 0.00 H new ATOM 208 N GLN A 13 13.250 -2.637 11.380 1.00 0.00 N ATOM 209 CA GLN A 13 13.460 -1.233 11.038 1.00 0.00 C ATOM 210 C GLN A 13 14.019 -0.469 12.232 1.00 0.00 C ATOM 211 O GLN A 13 14.924 0.357 12.088 1.00 0.00 O ATOM 212 CB GLN A 13 12.152 -0.580 10.587 1.00 0.00 C ATOM 213 CG GLN A 13 12.295 0.907 10.280 1.00 0.00 C ATOM 214 CD GLN A 13 10.961 1.594 10.074 1.00 0.00 C ATOM 215 OE1 GLN A 13 9.949 1.193 10.648 1.00 0.00 O ATOM 216 NE2 GLN A 13 10.951 2.644 9.268 1.00 0.00 N ATOM 0 H GLN A 13 12.281 -2.947 11.312 1.00 0.00 H new ATOM 0 HA GLN A 13 14.177 -1.195 10.218 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.785 -1.094 9.698 1.00 0.00 H new ATOM 0 HB3 GLN A 13 11.400 -0.713 11.365 1.00 0.00 H new ATOM 0 HG2 GLN A 13 12.826 1.393 11.098 1.00 0.00 H new ATOM 0 HG3 GLN A 13 12.905 1.032 9.385 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.812 2.944 8.811 1.00 0.00 H new ATOM 0 HE22 GLN A 13 10.082 3.153 9.104 1.00 0.00 H new ATOM 225 N ARG A 14 13.477 -0.758 13.410 1.00 0.00 N ATOM 226 CA ARG A 14 13.914 -0.102 14.634 1.00 0.00 C ATOM 227 C ARG A 14 15.397 -0.360 14.872 1.00 0.00 C ATOM 228 O ARG A 14 16.148 0.550 15.223 1.00 0.00 O ATOM 229 CB ARG A 14 13.097 -0.598 15.827 1.00 0.00 C ATOM 230 CG ARG A 14 13.195 0.311 17.038 1.00 0.00 C ATOM 231 CD ARG A 14 12.462 -0.261 18.241 1.00 0.00 C ATOM 232 NE ARG A 14 12.223 0.768 19.250 1.00 0.00 N ATOM 233 CZ ARG A 14 12.728 0.749 20.482 1.00 0.00 C ATOM 234 NH1 ARG A 14 13.474 -0.270 20.892 1.00 0.00 N ATOM 235 NH2 ARG A 14 12.476 1.753 21.310 1.00 0.00 N ATOM 0 H ARG A 14 12.733 -1.443 13.542 1.00 0.00 H new ATOM 0 HA ARG A 14 13.757 0.971 14.525 1.00 0.00 H new ATOM 0 HB2 ARG A 14 12.052 -0.687 15.531 1.00 0.00 H new ATOM 0 HB3 ARG A 14 13.437 -1.597 16.102 1.00 0.00 H new ATOM 0 HG2 ARG A 14 14.244 0.465 17.292 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.780 1.289 16.792 1.00 0.00 H new ATOM 0 HD2 ARG A 14 11.512 -0.689 17.922 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.047 -1.072 18.675 1.00 0.00 H new ATOM 0 HE ARG A 14 11.628 1.556 18.993 1.00 0.00 H new ATOM 0 HH11 ARG A 14 13.665 -1.048 20.261 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.856 -0.274 21.838 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.898 2.535 21.002 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.860 1.744 22.255 1.00 0.00 H new ATOM 249 N ALA A 15 15.810 -1.601 14.655 1.00 0.00 N ATOM 250 CA ALA A 15 17.204 -1.987 14.814 1.00 0.00 C ATOM 251 C ALA A 15 18.097 -1.214 13.851 1.00 0.00 C ATOM 252 O ALA A 15 19.171 -0.741 14.228 1.00 0.00 O ATOM 253 CB ALA A 15 17.358 -3.483 14.601 1.00 0.00 C ATOM 0 H ALA A 15 15.195 -2.362 14.367 1.00 0.00 H new ATOM 0 HA ALA A 15 17.516 -1.742 15.829 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.405 -3.762 14.722 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.753 -4.019 15.332 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.027 -3.743 13.596 1.00 0.00 H new ATOM 259 N VAL A 16 17.641 -1.081 12.612 1.00 0.00 N ATOM 260 CA VAL A 16 18.379 -0.341 11.594 1.00 0.00 C ATOM 261 C VAL A 16 18.530 1.124 11.994 1.00 0.00 C ATOM 262 O VAL A 16 19.613 1.702 11.874 1.00 0.00 O ATOM 263 CB VAL A 16 17.688 -0.424 10.212 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.476 0.348 9.164 1.00 0.00 C ATOM 265 CG2 VAL A 16 17.520 -1.872 9.781 1.00 0.00 C ATOM 0 H VAL A 16 16.760 -1.478 12.286 1.00 0.00 H new ATOM 0 HA VAL A 16 19.364 -0.802 11.517 1.00 0.00 H new ATOM 0 HB VAL A 16 16.701 0.029 10.304 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.970 0.275 8.201 1.00 0.00 H new ATOM 0 HG12 VAL A 16 18.545 1.395 9.459 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.478 -0.072 9.080 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.032 -1.907 8.807 1.00 0.00 H new ATOM 0 HG22 VAL A 16 18.498 -2.348 9.714 1.00 0.00 H new ATOM 0 HG23 VAL A 16 16.909 -2.401 10.512 1.00 0.00 H new ATOM 275 N ARG A 17 17.446 1.719 12.486 1.00 0.00 N ATOM 276 CA ARG A 17 17.469 3.118 12.902 1.00 0.00 C ATOM 277 C ARG A 17 18.448 3.323 14.056 1.00 0.00 C ATOM 278 O ARG A 17 19.132 4.340 14.120 1.00 0.00 O ATOM 279 CB ARG A 17 16.076 3.598 13.318 1.00 0.00 C ATOM 280 CG ARG A 17 16.041 5.082 13.658 1.00 0.00 C ATOM 281 CD ARG A 17 14.693 5.522 14.208 1.00 0.00 C ATOM 282 NE ARG A 17 14.702 6.942 14.561 1.00 0.00 N ATOM 283 CZ ARG A 17 14.307 7.425 15.740 1.00 0.00 C ATOM 284 NH1 ARG A 17 13.766 6.619 16.647 1.00 0.00 N ATOM 285 NH2 ARG A 17 14.420 8.723 16.000 1.00 0.00 N ATOM 0 H ARG A 17 16.545 1.256 12.606 1.00 0.00 H new ATOM 0 HA ARG A 17 17.797 3.707 12.046 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.372 3.398 12.511 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.742 3.024 14.182 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.818 5.302 14.390 1.00 0.00 H new ATOM 0 HG3 ARG A 17 16.272 5.662 12.764 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.916 5.334 13.467 1.00 0.00 H new ATOM 0 HD3 ARG A 17 14.445 4.928 15.087 1.00 0.00 H new ATOM 0 HE ARG A 17 15.032 7.606 13.860 1.00 0.00 H new ATOM 0 HH11 ARG A 17 13.651 5.626 16.443 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.466 6.993 17.547 1.00 0.00 H new ATOM 0 HH21 ARG A 17 14.809 9.352 15.298 1.00 0.00 H new ATOM 0 HH22 ARG A 17 14.117 9.091 16.902 1.00 0.00 H new ATOM 299 N MET A 18 18.510 2.349 14.960 1.00 0.00 N ATOM 300 CA MET A 18 19.447 2.400 16.081 1.00 0.00 C ATOM 301 C MET A 18 20.875 2.552 15.571 1.00 0.00 C ATOM 302 O MET A 18 21.630 3.399 16.049 1.00 0.00 O ATOM 303 CB MET A 18 19.336 1.135 16.939 1.00 0.00 C ATOM 304 CG MET A 18 18.004 0.988 17.659 1.00 0.00 C ATOM 305 SD MET A 18 17.746 2.244 18.926 1.00 0.00 S ATOM 306 CE MET A 18 19.029 1.809 20.099 1.00 0.00 C ATOM 0 H MET A 18 17.923 1.515 14.939 1.00 0.00 H new ATOM 0 HA MET A 18 19.193 3.263 16.696 1.00 0.00 H new ATOM 0 HB2 MET A 18 19.492 0.263 16.304 1.00 0.00 H new ATOM 0 HB3 MET A 18 20.138 1.138 17.678 1.00 0.00 H new ATOM 0 HG2 MET A 18 17.195 1.043 16.930 1.00 0.00 H new ATOM 0 HG3 MET A 18 17.952 0.001 18.118 1.00 0.00 H new ATOM 0 HE1 MET A 18 18.792 2.237 21.073 1.00 0.00 H new ATOM 0 HE2 MET A 18 19.091 0.724 20.185 1.00 0.00 H new ATOM 0 HE3 MET A 18 19.986 2.201 19.754 1.00 0.00 H new ATOM 316 N VAL A 19 21.228 1.742 14.580 1.00 0.00 N ATOM 317 CA VAL A 19 22.552 1.808 13.975 1.00 0.00 C ATOM 318 C VAL A 19 22.765 3.163 13.309 1.00 0.00 C ATOM 319 O VAL A 19 23.776 3.818 13.534 1.00 0.00 O ATOM 320 CB VAL A 19 22.756 0.697 12.923 1.00 0.00 C ATOM 321 CG1 VAL A 19 24.170 0.738 12.359 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.457 -0.667 13.519 1.00 0.00 C ATOM 0 H VAL A 19 20.616 1.032 14.179 1.00 0.00 H new ATOM 0 HA VAL A 19 23.278 1.667 14.776 1.00 0.00 H new ATOM 0 HB VAL A 19 22.059 0.874 12.104 1.00 0.00 H new ATOM 0 HG11 VAL A 19 24.290 -0.054 11.620 1.00 0.00 H new ATOM 0 HG12 VAL A 19 24.345 1.705 11.887 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.888 0.593 13.166 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.607 -1.436 12.761 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.126 -0.851 14.360 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.424 -0.695 13.864 1.00 0.00 H new ATOM 332 N LEU A 20 21.791 3.579 12.504 1.00 0.00 N ATOM 333 CA LEU A 20 21.886 4.829 11.750 1.00 0.00 C ATOM 334 C LEU A 20 22.053 6.037 12.669 1.00 0.00 C ATOM 335 O LEU A 20 22.894 6.905 12.421 1.00 0.00 O ATOM 336 CB LEU A 20 20.644 5.014 10.872 1.00 0.00 C ATOM 337 CG LEU A 20 20.462 3.968 9.774 1.00 0.00 C ATOM 338 CD1 LEU A 20 19.165 4.213 9.023 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.638 3.991 8.811 1.00 0.00 C ATOM 0 H LEU A 20 20.922 3.067 12.356 1.00 0.00 H new ATOM 0 HA LEU A 20 22.773 4.763 11.120 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.762 5.003 11.512 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.690 6.000 10.409 1.00 0.00 H new ATOM 0 HG LEU A 20 20.418 2.984 10.241 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.048 3.460 8.243 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.326 4.151 9.716 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.189 5.204 8.570 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.489 3.239 8.037 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.712 4.976 8.350 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.558 3.775 9.355 1.00 0.00 H new ATOM 351 N GLU A 21 21.258 6.088 13.731 1.00 0.00 N ATOM 352 CA GLU A 21 21.279 7.219 14.652 1.00 0.00 C ATOM 353 C GLU A 21 22.637 7.346 15.339 1.00 0.00 C ATOM 354 O GLU A 21 23.162 8.451 15.496 1.00 0.00 O ATOM 355 CB GLU A 21 20.163 7.085 15.694 1.00 0.00 C ATOM 356 CG GLU A 21 20.020 8.311 16.585 1.00 0.00 C ATOM 357 CD GLU A 21 18.931 8.166 17.630 1.00 0.00 C ATOM 358 OE1 GLU A 21 17.769 8.513 17.339 1.00 0.00 O ATOM 359 OE2 GLU A 21 19.240 7.722 18.756 1.00 0.00 O ATOM 0 H GLU A 21 20.589 5.358 13.976 1.00 0.00 H new ATOM 0 HA GLU A 21 21.108 8.126 14.072 1.00 0.00 H new ATOM 0 HB2 GLU A 21 19.218 6.904 15.182 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.360 6.213 16.317 1.00 0.00 H new ATOM 0 HG2 GLU A 21 20.970 8.502 17.084 1.00 0.00 H new ATOM 0 HG3 GLU A 21 19.805 9.181 15.964 1.00 0.00 H new ATOM 366 N SER A 22 23.206 6.219 15.734 1.00 0.00 N ATOM 367 CA SER A 22 24.511 6.221 16.376 1.00 0.00 C ATOM 368 C SER A 22 25.629 6.388 15.344 1.00 0.00 C ATOM 369 O SER A 22 26.695 6.915 15.657 1.00 0.00 O ATOM 370 CB SER A 22 24.701 4.935 17.181 1.00 0.00 C ATOM 371 OG SER A 22 23.704 4.813 18.186 1.00 0.00 O ATOM 0 H SER A 22 22.788 5.295 15.622 1.00 0.00 H new ATOM 0 HA SER A 22 24.560 7.070 17.058 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.658 4.074 16.514 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.689 4.932 17.641 1.00 0.00 H new ATOM 0 HG SER A 22 22.917 4.363 17.813 1.00 0.00 H new ATOM 377 N GLN A 23 25.372 5.955 14.110 1.00 0.00 N ATOM 378 CA GLN A 23 26.348 6.074 13.029 1.00 0.00 C ATOM 379 C GLN A 23 26.662 7.537 12.742 1.00 0.00 C ATOM 380 O GLN A 23 27.815 7.904 12.514 1.00 0.00 O ATOM 381 CB GLN A 23 25.828 5.396 11.758 1.00 0.00 C ATOM 382 CG GLN A 23 26.766 5.532 10.570 1.00 0.00 C ATOM 383 CD GLN A 23 26.184 4.979 9.288 1.00 0.00 C ATOM 384 OE1 GLN A 23 26.374 3.810 8.954 1.00 0.00 O ATOM 385 NE2 GLN A 23 25.469 5.820 8.559 1.00 0.00 N ATOM 0 H GLN A 23 24.493 5.517 13.834 1.00 0.00 H new ATOM 0 HA GLN A 23 27.264 5.576 13.347 1.00 0.00 H new ATOM 0 HB2 GLN A 23 25.664 4.338 11.962 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.860 5.824 11.497 1.00 0.00 H new ATOM 0 HG2 GLN A 23 27.011 6.584 10.427 1.00 0.00 H new ATOM 0 HG3 GLN A 23 27.700 5.015 10.791 1.00 0.00 H new ATOM 0 HE21 GLN A 23 25.336 6.781 8.873 1.00 0.00 H new ATOM 0 HE22 GLN A 23 25.051 5.507 7.683 1.00 0.00 H new ATOM 394 N GLY A 24 25.629 8.368 12.766 1.00 0.00 N ATOM 395 CA GLY A 24 25.813 9.789 12.544 1.00 0.00 C ATOM 396 C GLY A 24 26.307 10.492 13.791 1.00 0.00 C ATOM 397 O GLY A 24 26.636 11.678 13.763 1.00 0.00 O ATOM 0 H GLY A 24 24.664 8.083 12.936 1.00 0.00 H new ATOM 0 HA2 GLY A 24 26.526 9.941 11.734 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.870 10.233 12.226 1.00 0.00 H new ATOM 401 N GLU A 25 26.356 9.753 14.887 1.00 0.00 N ATOM 402 CA GLU A 25 26.827 10.281 16.154 1.00 0.00 C ATOM 403 C GLU A 25 28.318 10.005 16.307 1.00 0.00 C ATOM 404 O GLU A 25 29.086 10.876 16.722 1.00 0.00 O ATOM 405 CB GLU A 25 26.030 9.657 17.302 1.00 0.00 C ATOM 406 CG GLU A 25 26.413 10.175 18.674 1.00 0.00 C ATOM 407 CD GLU A 25 25.455 9.703 19.744 1.00 0.00 C ATOM 408 OE1 GLU A 25 25.624 8.577 20.250 1.00 0.00 O ATOM 409 OE2 GLU A 25 24.514 10.454 20.072 1.00 0.00 O ATOM 0 H GLU A 25 26.071 8.774 14.922 1.00 0.00 H new ATOM 0 HA GLU A 25 26.676 11.360 16.180 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.969 9.845 17.138 1.00 0.00 H new ATOM 0 HB3 GLU A 25 26.169 8.576 17.282 1.00 0.00 H new ATOM 0 HG2 GLU A 25 27.422 9.843 18.918 1.00 0.00 H new ATOM 0 HG3 GLU A 25 26.431 11.265 18.658 1.00 0.00 H new ATOM 416 N TYR A 26 28.723 8.796 15.946 1.00 0.00 N ATOM 417 CA TYR A 26 30.129 8.416 15.975 1.00 0.00 C ATOM 418 C TYR A 26 30.769 8.687 14.620 1.00 0.00 C ATOM 419 O TYR A 26 30.101 9.140 13.692 1.00 0.00 O ATOM 420 CB TYR A 26 30.281 6.935 16.333 1.00 0.00 C ATOM 421 CG TYR A 26 29.651 6.566 17.655 1.00 0.00 C ATOM 422 CD1 TYR A 26 29.985 7.250 18.815 1.00 0.00 C ATOM 423 CD2 TYR A 26 28.727 5.534 17.744 1.00 0.00 C ATOM 424 CE1 TYR A 26 29.412 6.920 20.027 1.00 0.00 C ATOM 425 CE2 TYR A 26 28.149 5.198 18.953 1.00 0.00 C ATOM 426 CZ TYR A 26 28.497 5.890 20.092 1.00 0.00 C ATOM 427 OH TYR A 26 27.929 5.552 21.300 1.00 0.00 O ATOM 0 H TYR A 26 28.095 8.058 15.628 1.00 0.00 H new ATOM 0 HA TYR A 26 30.631 9.012 16.737 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.832 6.331 15.545 1.00 0.00 H new ATOM 0 HB3 TYR A 26 31.341 6.684 16.362 1.00 0.00 H new ATOM 0 HD1 TYR A 26 30.705 8.054 18.769 1.00 0.00 H new ATOM 0 HD2 TYR A 26 28.456 4.985 16.854 1.00 0.00 H new ATOM 0 HE1 TYR A 26 29.679 7.466 20.920 1.00 0.00 H new ATOM 0 HE2 TYR A 26 27.427 4.396 19.005 1.00 0.00 H new ATOM 0 HH TYR A 26 27.305 4.807 21.171 1.00 0.00 H new ATOM 437 N ASP A 27 32.057 8.420 14.505 1.00 0.00 N ATOM 438 CA ASP A 27 32.750 8.603 13.237 1.00 0.00 C ATOM 439 C ASP A 27 32.877 7.272 12.520 1.00 0.00 C ATOM 440 O ASP A 27 32.609 7.167 11.325 1.00 0.00 O ATOM 441 CB ASP A 27 34.144 9.198 13.442 1.00 0.00 C ATOM 442 CG ASP A 27 34.118 10.602 14.009 1.00 0.00 C ATOM 443 OD1 ASP A 27 33.427 11.473 13.434 1.00 0.00 O ATOM 444 OD2 ASP A 27 34.809 10.846 15.021 1.00 0.00 O ATOM 0 H ASP A 27 32.643 8.078 15.266 1.00 0.00 H new ATOM 0 HA ASP A 27 32.163 9.297 12.636 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.712 8.553 14.113 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.671 9.208 12.488 1.00 0.00 H new ATOM 449 N SER A 28 33.270 6.254 13.265 1.00 0.00 N ATOM 450 CA SER A 28 33.515 4.941 12.694 1.00 0.00 C ATOM 451 C SER A 28 32.219 4.139 12.553 1.00 0.00 C ATOM 452 O SER A 28 31.534 3.866 13.543 1.00 0.00 O ATOM 453 CB SER A 28 34.508 4.186 13.567 1.00 0.00 C ATOM 454 OG SER A 28 35.699 4.931 13.755 1.00 0.00 O ATOM 0 H SER A 28 33.427 6.312 14.271 1.00 0.00 H new ATOM 0 HA SER A 28 33.930 5.074 11.695 1.00 0.00 H new ATOM 0 HB2 SER A 28 34.055 3.971 14.535 1.00 0.00 H new ATOM 0 HB3 SER A 28 34.745 3.227 13.106 1.00 0.00 H new ATOM 0 HG SER A 28 36.317 4.423 14.321 1.00 0.00 H new ATOM 460 N GLN A 29 31.896 3.757 11.319 1.00 0.00 N ATOM 461 CA GLN A 29 30.697 2.969 11.046 1.00 0.00 C ATOM 462 C GLN A 29 30.818 1.568 11.645 1.00 0.00 C ATOM 463 O GLN A 29 29.892 1.077 12.289 1.00 0.00 O ATOM 464 CB GLN A 29 30.455 2.868 9.536 1.00 0.00 C ATOM 465 CG GLN A 29 29.274 1.985 9.159 1.00 0.00 C ATOM 466 CD GLN A 29 29.114 1.841 7.659 1.00 0.00 C ATOM 467 OE1 GLN A 29 29.689 0.942 7.043 1.00 0.00 O ATOM 468 NE2 GLN A 29 28.307 2.705 7.066 1.00 0.00 N ATOM 0 H GLN A 29 32.449 3.981 10.492 1.00 0.00 H new ATOM 0 HA GLN A 29 29.850 3.475 11.510 1.00 0.00 H new ATOM 0 HB2 GLN A 29 30.290 3.869 9.137 1.00 0.00 H new ATOM 0 HB3 GLN A 29 31.354 2.479 9.059 1.00 0.00 H new ATOM 0 HG2 GLN A 29 29.405 0.999 9.604 1.00 0.00 H new ATOM 0 HG3 GLN A 29 28.361 2.406 9.580 1.00 0.00 H new ATOM 0 HE21 GLN A 29 27.850 3.435 7.613 1.00 0.00 H new ATOM 0 HE22 GLN A 29 28.141 2.642 6.062 1.00 0.00 H new ATOM 477 N TRP A 30 31.973 0.945 11.436 1.00 0.00 N ATOM 478 CA TRP A 30 32.229 -0.405 11.929 1.00 0.00 C ATOM 479 C TRP A 30 32.059 -0.453 13.447 1.00 0.00 C ATOM 480 O TRP A 30 31.354 -1.316 13.976 1.00 0.00 O ATOM 481 CB TRP A 30 33.649 -0.833 11.543 1.00 0.00 C ATOM 482 CG TRP A 30 33.894 -2.319 11.585 1.00 0.00 C ATOM 483 CD1 TRP A 30 33.474 -3.211 12.533 1.00 0.00 C ATOM 484 CD2 TRP A 30 34.651 -3.075 10.635 1.00 0.00 C ATOM 485 NE1 TRP A 30 33.915 -4.474 12.219 1.00 0.00 N ATOM 486 CE2 TRP A 30 34.640 -4.415 11.061 1.00 0.00 C ATOM 487 CE3 TRP A 30 35.335 -2.747 9.463 1.00 0.00 C ATOM 488 CZ2 TRP A 30 35.283 -5.426 10.354 1.00 0.00 C ATOM 489 CZ3 TRP A 30 35.975 -3.749 8.762 1.00 0.00 C ATOM 490 CH2 TRP A 30 35.947 -5.076 9.212 1.00 0.00 C ATOM 0 H TRP A 30 32.753 1.357 10.924 1.00 0.00 H new ATOM 0 HA TRP A 30 31.513 -1.092 11.477 1.00 0.00 H new ATOM 0 HB2 TRP A 30 33.861 -0.472 10.537 1.00 0.00 H new ATOM 0 HB3 TRP A 30 34.356 -0.343 12.213 1.00 0.00 H new ATOM 0 HD1 TRP A 30 32.883 -2.960 13.401 1.00 0.00 H new ATOM 0 HE1 TRP A 30 33.731 -5.318 12.761 1.00 0.00 H new ATOM 0 HE3 TRP A 30 35.363 -1.726 9.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 35.258 -6.450 10.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 36.505 -3.507 7.853 1.00 0.00 H new ATOM 0 HH2 TRP A 30 36.461 -5.838 8.644 1.00 0.00 H new ATOM 501 N ALA A 31 32.706 0.485 14.138 1.00 0.00 N ATOM 502 CA ALA A 31 32.590 0.601 15.588 1.00 0.00 C ATOM 503 C ALA A 31 31.133 0.733 16.011 1.00 0.00 C ATOM 504 O ALA A 31 30.700 0.102 16.974 1.00 0.00 O ATOM 505 CB ALA A 31 33.392 1.793 16.093 1.00 0.00 C ATOM 0 H ALA A 31 33.320 1.179 13.712 1.00 0.00 H new ATOM 0 HA ALA A 31 32.994 -0.309 16.031 1.00 0.00 H new ATOM 0 HB1 ALA A 31 33.294 1.865 17.176 1.00 0.00 H new ATOM 0 HB2 ALA A 31 34.442 1.662 15.831 1.00 0.00 H new ATOM 0 HB3 ALA A 31 33.015 2.706 15.633 1.00 0.00 H new ATOM 511 N THR A 32 30.382 1.551 15.280 1.00 0.00 N ATOM 512 CA THR A 32 28.964 1.735 15.544 1.00 0.00 C ATOM 513 C THR A 32 28.221 0.407 15.417 1.00 0.00 C ATOM 514 O THR A 32 27.516 -0.012 16.335 1.00 0.00 O ATOM 515 CB THR A 32 28.351 2.764 14.574 1.00 0.00 C ATOM 516 OG1 THR A 32 29.055 4.008 14.670 1.00 0.00 O ATOM 517 CG2 THR A 32 26.880 2.985 14.880 1.00 0.00 C ATOM 0 H THR A 32 30.737 2.099 14.496 1.00 0.00 H new ATOM 0 HA THR A 32 28.860 2.109 16.562 1.00 0.00 H new ATOM 0 HB THR A 32 28.441 2.373 13.560 1.00 0.00 H new ATOM 0 HG1 THR A 32 29.967 3.895 14.329 1.00 0.00 H new ATOM 0 HG21 THR A 32 26.469 3.715 14.183 1.00 0.00 H new ATOM 0 HG22 THR A 32 26.342 2.043 14.778 1.00 0.00 H new ATOM 0 HG23 THR A 32 26.772 3.356 15.899 1.00 0.00 H new ATOM 525 N ILE A 33 28.413 -0.260 14.285 1.00 0.00 N ATOM 526 CA ILE A 33 27.785 -1.553 14.024 1.00 0.00 C ATOM 527 C ILE A 33 28.088 -2.554 15.143 1.00 0.00 C ATOM 528 O ILE A 33 27.196 -3.246 15.638 1.00 0.00 O ATOM 529 CB ILE A 33 28.270 -2.128 12.673 1.00 0.00 C ATOM 530 CG1 ILE A 33 27.770 -1.258 11.516 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.810 -3.569 12.494 1.00 0.00 C ATOM 532 CD1 ILE A 33 28.253 -1.715 10.155 1.00 0.00 C ATOM 0 H ILE A 33 29.005 0.076 13.525 1.00 0.00 H new ATOM 0 HA ILE A 33 26.708 -1.392 13.983 1.00 0.00 H new ATOM 0 HB ILE A 33 29.360 -2.121 12.672 1.00 0.00 H new ATOM 0 HG12 ILE A 33 26.680 -1.253 11.522 1.00 0.00 H new ATOM 0 HG13 ILE A 33 28.094 -0.230 11.680 1.00 0.00 H new ATOM 0 HG21 ILE A 33 28.165 -3.948 11.536 1.00 0.00 H new ATOM 0 HG22 ILE A 33 28.214 -4.183 13.299 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.721 -3.609 12.519 1.00 0.00 H new ATOM 0 HD11 ILE A 33 27.858 -1.050 9.387 1.00 0.00 H new ATOM 0 HD12 ILE A 33 29.342 -1.693 10.129 1.00 0.00 H new ATOM 0 HD13 ILE A 33 27.907 -2.731 9.968 1.00 0.00 H new ATOM 544 N CYS A 34 29.345 -2.600 15.555 1.00 0.00 N ATOM 545 CA CYS A 34 29.788 -3.551 16.562 1.00 0.00 C ATOM 546 C CYS A 34 29.290 -3.167 17.958 1.00 0.00 C ATOM 547 O CYS A 34 29.286 -3.991 18.868 1.00 0.00 O ATOM 548 CB CYS A 34 31.316 -3.640 16.551 1.00 0.00 C ATOM 549 SG CYS A 34 31.990 -4.919 17.634 1.00 0.00 S ATOM 0 H CYS A 34 30.080 -1.986 15.205 1.00 0.00 H new ATOM 0 HA CYS A 34 29.364 -4.525 16.318 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.651 -3.830 15.531 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.727 -2.675 16.847 1.00 0.00 H new ATOM 0 HG CYS A 34 31.191 -5.098 18.644 1.00 0.00 H new ATOM 555 N SER A 35 28.861 -1.922 18.125 1.00 0.00 N ATOM 556 CA SER A 35 28.396 -1.455 19.427 1.00 0.00 C ATOM 557 C SER A 35 26.877 -1.563 19.551 1.00 0.00 C ATOM 558 O SER A 35 26.336 -1.594 20.656 1.00 0.00 O ATOM 559 CB SER A 35 28.843 -0.016 19.662 1.00 0.00 C ATOM 560 OG SER A 35 30.253 0.086 19.594 1.00 0.00 O ATOM 0 H SER A 35 28.825 -1.223 17.383 1.00 0.00 H new ATOM 0 HA SER A 35 28.839 -2.096 20.189 1.00 0.00 H new ATOM 0 HB2 SER A 35 28.390 0.637 18.917 1.00 0.00 H new ATOM 0 HB3 SER A 35 28.495 0.324 20.638 1.00 0.00 H new ATOM 0 HG SER A 35 30.517 0.369 18.694 1.00 0.00 H new ATOM 566 N ILE A 36 26.190 -1.613 18.417 1.00 0.00 N ATOM 567 CA ILE A 36 24.741 -1.775 18.415 1.00 0.00 C ATOM 568 C ILE A 36 24.380 -3.257 18.476 1.00 0.00 C ATOM 569 O ILE A 36 23.337 -3.636 19.010 1.00 0.00 O ATOM 570 CB ILE A 36 24.101 -1.130 17.163 1.00 0.00 C ATOM 571 CG1 ILE A 36 24.495 0.346 17.060 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.585 -1.267 17.194 1.00 0.00 C ATOM 573 CD1 ILE A 36 24.037 1.190 18.233 1.00 0.00 C ATOM 0 H ILE A 36 26.610 -1.544 17.490 1.00 0.00 H new ATOM 0 HA ILE A 36 24.347 -1.267 19.295 1.00 0.00 H new ATOM 0 HB ILE A 36 24.475 -1.656 16.285 1.00 0.00 H new ATOM 0 HG12 ILE A 36 25.579 0.417 16.976 1.00 0.00 H new ATOM 0 HG13 ILE A 36 24.077 0.760 16.143 1.00 0.00 H new ATOM 0 HG21 ILE A 36 22.160 -0.805 16.303 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.316 -2.323 17.220 1.00 0.00 H new ATOM 0 HG23 ILE A 36 22.193 -0.771 18.082 1.00 0.00 H new ATOM 0 HD11 ILE A 36 24.355 2.222 18.085 1.00 0.00 H new ATOM 0 HD12 ILE A 36 22.950 1.152 18.306 1.00 0.00 H new ATOM 0 HD13 ILE A 36 24.476 0.804 19.153 1.00 0.00 H new ATOM 585 N ALA A 37 25.279 -4.086 17.953 1.00 0.00 N ATOM 586 CA ALA A 37 25.087 -5.533 17.924 1.00 0.00 C ATOM 587 C ALA A 37 24.735 -6.113 19.305 1.00 0.00 C ATOM 588 O ALA A 37 23.737 -6.826 19.426 1.00 0.00 O ATOM 589 CB ALA A 37 26.322 -6.217 17.348 1.00 0.00 C ATOM 0 H ALA A 37 26.158 -3.775 17.539 1.00 0.00 H new ATOM 0 HA ALA A 37 24.233 -5.731 17.277 1.00 0.00 H new ATOM 0 HB1 ALA A 37 26.166 -7.296 17.332 1.00 0.00 H new ATOM 0 HB2 ALA A 37 26.495 -5.860 16.333 1.00 0.00 H new ATOM 0 HB3 ALA A 37 27.189 -5.985 17.967 1.00 0.00 H new ATOM 595 N PRO A 38 25.521 -5.821 20.373 1.00 0.00 N ATOM 596 CA PRO A 38 25.258 -6.369 21.709 1.00 0.00 C ATOM 597 C PRO A 38 24.009 -5.775 22.348 1.00 0.00 C ATOM 598 O PRO A 38 23.417 -6.374 23.245 1.00 0.00 O ATOM 599 CB PRO A 38 26.502 -5.994 22.528 1.00 0.00 C ATOM 600 CG PRO A 38 27.505 -5.515 21.532 1.00 0.00 C ATOM 601 CD PRO A 38 26.714 -4.962 20.387 1.00 0.00 C ATOM 0 HA PRO A 38 25.077 -7.443 21.664 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.272 -5.218 23.258 1.00 0.00 H new ATOM 0 HB3 PRO A 38 26.880 -6.852 23.084 1.00 0.00 H new ATOM 0 HG2 PRO A 38 28.152 -4.752 21.965 1.00 0.00 H new ATOM 0 HG3 PRO A 38 28.150 -6.330 21.204 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.457 -3.914 20.541 1.00 0.00 H new ATOM 0 HD3 PRO A 38 27.266 -5.020 19.449 1.00 0.00 H new ATOM 609 N LYS A 39 23.607 -4.599 21.883 1.00 0.00 N ATOM 610 CA LYS A 39 22.419 -3.939 22.413 1.00 0.00 C ATOM 611 C LYS A 39 21.157 -4.621 21.897 1.00 0.00 C ATOM 612 O LYS A 39 20.147 -4.694 22.595 1.00 0.00 O ATOM 613 CB LYS A 39 22.410 -2.454 22.037 1.00 0.00 C ATOM 614 CG LYS A 39 23.518 -1.649 22.698 1.00 0.00 C ATOM 615 CD LYS A 39 23.356 -1.609 24.210 1.00 0.00 C ATOM 616 CE LYS A 39 24.501 -0.864 24.877 1.00 0.00 C ATOM 617 NZ LYS A 39 24.316 -0.763 26.349 1.00 0.00 N ATOM 0 H LYS A 39 24.083 -4.084 21.143 1.00 0.00 H new ATOM 0 HA LYS A 39 22.441 -4.019 23.500 1.00 0.00 H new ATOM 0 HB2 LYS A 39 22.502 -2.362 20.955 1.00 0.00 H new ATOM 0 HB3 LYS A 39 21.447 -2.024 22.313 1.00 0.00 H new ATOM 0 HG2 LYS A 39 24.485 -2.085 22.447 1.00 0.00 H new ATOM 0 HG3 LYS A 39 23.515 -0.633 22.304 1.00 0.00 H new ATOM 0 HD2 LYS A 39 22.412 -1.127 24.462 1.00 0.00 H new ATOM 0 HD3 LYS A 39 23.308 -2.626 24.598 1.00 0.00 H new ATOM 0 HE2 LYS A 39 25.440 -1.375 24.664 1.00 0.00 H new ATOM 0 HE3 LYS A 39 24.579 0.137 24.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 25.118 -0.248 26.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 23.433 -0.253 26.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 24.267 -1.718 26.759 1.00 0.00 H new ATOM 631 N ILE A 40 21.228 -5.119 20.672 1.00 0.00 N ATOM 632 CA ILE A 40 20.115 -5.841 20.076 1.00 0.00 C ATOM 633 C ILE A 40 20.179 -7.317 20.453 1.00 0.00 C ATOM 634 O ILE A 40 19.172 -7.928 20.817 1.00 0.00 O ATOM 635 CB ILE A 40 20.122 -5.704 18.540 1.00 0.00 C ATOM 636 CG1 ILE A 40 20.123 -4.225 18.144 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.920 -6.417 17.933 1.00 0.00 C ATOM 638 CD1 ILE A 40 20.238 -3.995 16.653 1.00 0.00 C ATOM 0 H ILE A 40 22.047 -5.036 20.070 1.00 0.00 H new ATOM 0 HA ILE A 40 19.193 -5.406 20.461 1.00 0.00 H new ATOM 0 HB ILE A 40 21.027 -6.171 18.153 1.00 0.00 H new ATOM 0 HG12 ILE A 40 19.205 -3.761 18.505 1.00 0.00 H new ATOM 0 HG13 ILE A 40 20.952 -3.724 18.645 1.00 0.00 H new ATOM 0 HG21 ILE A 40 18.942 -6.309 16.849 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.955 -7.475 18.193 1.00 0.00 H new ATOM 0 HG23 ILE A 40 18.002 -5.978 18.322 1.00 0.00 H new ATOM 0 HD11 ILE A 40 20.232 -2.924 16.448 1.00 0.00 H new ATOM 0 HD12 ILE A 40 21.169 -4.429 16.289 1.00 0.00 H new ATOM 0 HD13 ILE A 40 19.396 -4.466 16.146 1.00 0.00 H new ATOM 650 N GLY A 41 21.377 -7.876 20.383 1.00 0.00 N ATOM 651 CA GLY A 41 21.557 -9.280 20.680 1.00 0.00 C ATOM 652 C GLY A 41 21.811 -10.090 19.430 1.00 0.00 C ATOM 653 O GLY A 41 21.187 -11.131 19.214 1.00 0.00 O ATOM 0 H GLY A 41 22.230 -7.380 20.125 1.00 0.00 H new ATOM 0 HA2 GLY A 41 22.394 -9.402 21.368 1.00 0.00 H new ATOM 0 HA3 GLY A 41 20.670 -9.661 21.186 1.00 0.00 H new ATOM 657 N CYS A 42 22.722 -9.608 18.600 1.00 0.00 N ATOM 658 CA CYS A 42 23.045 -10.266 17.348 1.00 0.00 C ATOM 659 C CYS A 42 24.480 -9.959 16.948 1.00 0.00 C ATOM 660 O CYS A 42 25.127 -9.107 17.553 1.00 0.00 O ATOM 661 CB CYS A 42 22.080 -9.809 16.251 1.00 0.00 C ATOM 662 SG CYS A 42 21.989 -8.014 16.048 1.00 0.00 S ATOM 0 H CYS A 42 23.254 -8.756 18.775 1.00 0.00 H new ATOM 0 HA CYS A 42 22.943 -11.343 17.480 1.00 0.00 H new ATOM 0 HB2 CYS A 42 22.385 -10.256 15.305 1.00 0.00 H new ATOM 0 HB3 CYS A 42 21.084 -10.189 16.477 1.00 0.00 H new ATOM 0 HG CYS A 42 20.982 -7.714 15.282 1.00 0.00 H new ATOM 668 N THR A 43 24.966 -10.653 15.932 1.00 0.00 N ATOM 669 CA THR A 43 26.311 -10.444 15.428 1.00 0.00 C ATOM 670 C THR A 43 26.379 -9.173 14.591 1.00 0.00 C ATOM 671 O THR A 43 25.398 -8.808 13.938 1.00 0.00 O ATOM 672 CB THR A 43 26.752 -11.636 14.565 1.00 0.00 C ATOM 673 OG1 THR A 43 25.745 -11.907 13.579 1.00 0.00 O ATOM 674 CG2 THR A 43 26.981 -12.870 15.421 1.00 0.00 C ATOM 0 H THR A 43 24.441 -11.374 15.436 1.00 0.00 H new ATOM 0 HA THR A 43 26.978 -10.348 16.285 1.00 0.00 H new ATOM 0 HB THR A 43 27.692 -11.383 14.074 1.00 0.00 H new ATOM 0 HG1 THR A 43 26.025 -12.666 13.026 1.00 0.00 H new ATOM 0 HG21 THR A 43 27.292 -13.700 14.787 1.00 0.00 H new ATOM 0 HG22 THR A 43 27.759 -12.664 16.156 1.00 0.00 H new ATOM 0 HG23 THR A 43 26.056 -13.133 15.935 1.00 0.00 H new ATOM 682 N PRO A 44 27.533 -8.480 14.594 1.00 0.00 N ATOM 683 CA PRO A 44 27.735 -7.276 13.778 1.00 0.00 C ATOM 684 C PRO A 44 27.516 -7.550 12.289 1.00 0.00 C ATOM 685 O PRO A 44 27.190 -6.648 11.516 1.00 0.00 O ATOM 686 CB PRO A 44 29.193 -6.895 14.052 1.00 0.00 C ATOM 687 CG PRO A 44 29.523 -7.533 15.359 1.00 0.00 C ATOM 688 CD PRO A 44 28.723 -8.802 15.407 1.00 0.00 C ATOM 0 HA PRO A 44 27.028 -6.486 14.030 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.850 -7.256 13.260 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.315 -5.813 14.100 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.590 -7.740 15.435 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.266 -6.877 16.191 1.00 0.00 H new ATOM 0 HD2 PRO A 44 29.278 -9.644 14.993 1.00 0.00 H new ATOM 0 HD3 PRO A 44 28.453 -9.070 16.429 1.00 0.00 H new ATOM 696 N GLU A 45 27.689 -8.809 11.905 1.00 0.00 N ATOM 697 CA GLU A 45 27.422 -9.262 10.545 1.00 0.00 C ATOM 698 C GLU A 45 25.958 -9.025 10.189 1.00 0.00 C ATOM 699 O GLU A 45 25.633 -8.621 9.074 1.00 0.00 O ATOM 700 CB GLU A 45 27.745 -10.751 10.431 1.00 0.00 C ATOM 701 CG GLU A 45 29.147 -11.102 10.897 1.00 0.00 C ATOM 702 CD GLU A 45 29.317 -12.583 11.163 1.00 0.00 C ATOM 703 OE1 GLU A 45 28.826 -13.061 12.208 1.00 0.00 O ATOM 704 OE2 GLU A 45 29.951 -13.274 10.342 1.00 0.00 O ATOM 0 H GLU A 45 28.019 -9.546 12.529 1.00 0.00 H new ATOM 0 HA GLU A 45 28.048 -8.699 9.853 1.00 0.00 H new ATOM 0 HB2 GLU A 45 27.023 -11.318 11.018 1.00 0.00 H new ATOM 0 HB3 GLU A 45 27.627 -11.062 9.393 1.00 0.00 H new ATOM 0 HG2 GLU A 45 29.867 -10.787 10.141 1.00 0.00 H new ATOM 0 HG3 GLU A 45 29.374 -10.545 11.806 1.00 0.00 H new ATOM 711 N THR A 46 25.085 -9.252 11.162 1.00 0.00 N ATOM 712 CA THR A 46 23.652 -9.111 10.961 1.00 0.00 C ATOM 713 C THR A 46 23.277 -7.649 10.714 1.00 0.00 C ATOM 714 O THR A 46 22.415 -7.351 9.887 1.00 0.00 O ATOM 715 CB THR A 46 22.877 -9.653 12.181 1.00 0.00 C ATOM 716 OG1 THR A 46 23.347 -10.967 12.511 1.00 0.00 O ATOM 717 CG2 THR A 46 21.384 -9.711 11.898 1.00 0.00 C ATOM 0 H THR A 46 25.349 -9.537 12.105 1.00 0.00 H new ATOM 0 HA THR A 46 23.379 -9.693 10.081 1.00 0.00 H new ATOM 0 HB THR A 46 23.047 -8.976 13.018 1.00 0.00 H new ATOM 0 HG1 THR A 46 24.231 -10.903 12.929 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.862 -10.096 12.774 1.00 0.00 H new ATOM 0 HG22 THR A 46 21.018 -8.710 11.669 1.00 0.00 H new ATOM 0 HG23 THR A 46 21.200 -10.368 11.048 1.00 0.00 H new ATOM 725 N LEU A 47 23.950 -6.737 11.416 1.00 0.00 N ATOM 726 CA LEU A 47 23.704 -5.307 11.245 1.00 0.00 C ATOM 727 C LEU A 47 24.060 -4.871 9.832 1.00 0.00 C ATOM 728 O LEU A 47 23.367 -4.047 9.236 1.00 0.00 O ATOM 729 CB LEU A 47 24.503 -4.471 12.253 1.00 0.00 C ATOM 730 CG LEU A 47 24.005 -4.498 13.702 1.00 0.00 C ATOM 731 CD1 LEU A 47 22.517 -4.204 13.764 1.00 0.00 C ATOM 732 CD2 LEU A 47 24.316 -5.828 14.365 1.00 0.00 C ATOM 0 H LEU A 47 24.667 -6.963 12.106 1.00 0.00 H new ATOM 0 HA LEU A 47 22.642 -5.138 11.423 1.00 0.00 H new ATOM 0 HB2 LEU A 47 25.537 -4.815 12.240 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.508 -3.436 11.912 1.00 0.00 H new ATOM 0 HG LEU A 47 24.533 -3.718 14.251 1.00 0.00 H new ATOM 0 HD11 LEU A 47 22.184 -4.228 14.802 1.00 0.00 H new ATOM 0 HD12 LEU A 47 22.323 -3.217 13.344 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.973 -4.955 13.191 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.951 -5.817 15.392 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.827 -6.632 13.815 1.00 0.00 H new ATOM 0 HD23 LEU A 47 25.394 -5.991 14.365 1.00 0.00 H new ATOM 744 N ARG A 48 25.142 -5.436 9.297 1.00 0.00 N ATOM 745 CA ARG A 48 25.555 -5.147 7.928 1.00 0.00 C ATOM 746 C ARG A 48 24.422 -5.487 6.967 1.00 0.00 C ATOM 747 O ARG A 48 24.088 -4.706 6.077 1.00 0.00 O ATOM 748 CB ARG A 48 26.804 -5.950 7.538 1.00 0.00 C ATOM 749 CG ARG A 48 27.986 -5.795 8.484 1.00 0.00 C ATOM 750 CD ARG A 48 29.204 -6.544 7.956 1.00 0.00 C ATOM 751 NE ARG A 48 30.266 -6.678 8.956 1.00 0.00 N ATOM 752 CZ ARG A 48 31.539 -6.941 8.653 1.00 0.00 C ATOM 753 NH1 ARG A 48 31.934 -6.980 7.384 1.00 0.00 N ATOM 754 NH2 ARG A 48 32.424 -7.144 9.617 1.00 0.00 N ATOM 0 H ARG A 48 25.745 -6.094 9.790 1.00 0.00 H new ATOM 0 HA ARG A 48 25.794 -4.085 7.867 1.00 0.00 H new ATOM 0 HB2 ARG A 48 26.537 -7.005 7.483 1.00 0.00 H new ATOM 0 HB3 ARG A 48 27.115 -5.647 6.538 1.00 0.00 H new ATOM 0 HG2 ARG A 48 28.226 -4.738 8.603 1.00 0.00 H new ATOM 0 HG3 ARG A 48 27.720 -6.174 9.471 1.00 0.00 H new ATOM 0 HD2 ARG A 48 28.898 -7.536 7.622 1.00 0.00 H new ATOM 0 HD3 ARG A 48 29.596 -6.021 7.084 1.00 0.00 H new ATOM 0 HE ARG A 48 30.019 -6.564 9.939 1.00 0.00 H new ATOM 0 HH11 ARG A 48 31.263 -6.808 6.635 1.00 0.00 H new ATOM 0 HH12 ARG A 48 32.908 -7.182 7.159 1.00 0.00 H new ATOM 0 HH21 ARG A 48 32.133 -7.100 10.594 1.00 0.00 H new ATOM 0 HH22 ARG A 48 33.396 -7.345 9.383 1.00 0.00 H new ATOM 768 N VAL A 49 23.827 -6.656 7.176 1.00 0.00 N ATOM 769 CA VAL A 49 22.737 -7.136 6.340 1.00 0.00 C ATOM 770 C VAL A 49 21.500 -6.249 6.475 1.00 0.00 C ATOM 771 O VAL A 49 20.880 -5.887 5.475 1.00 0.00 O ATOM 772 CB VAL A 49 22.360 -8.594 6.689 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.218 -9.082 5.811 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.569 -9.507 6.543 1.00 0.00 C ATOM 0 H VAL A 49 24.087 -7.295 7.928 1.00 0.00 H new ATOM 0 HA VAL A 49 23.090 -7.098 5.309 1.00 0.00 H new ATOM 0 HB VAL A 49 22.028 -8.620 7.727 1.00 0.00 H new ATOM 0 HG11 VAL A 49 20.970 -10.110 6.075 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.345 -8.448 5.964 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.519 -9.038 4.764 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.285 -10.529 6.793 1.00 0.00 H new ATOM 0 HG22 VAL A 49 23.930 -9.471 5.515 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.359 -9.175 7.217 1.00 0.00 H new ATOM 784 N TRP A 50 21.155 -5.890 7.707 1.00 0.00 N ATOM 785 CA TRP A 50 19.977 -5.062 7.957 1.00 0.00 C ATOM 786 C TRP A 50 20.095 -3.700 7.281 1.00 0.00 C ATOM 787 O TRP A 50 19.156 -3.245 6.624 1.00 0.00 O ATOM 788 CB TRP A 50 19.738 -4.891 9.458 1.00 0.00 C ATOM 789 CG TRP A 50 19.119 -6.095 10.099 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.423 -7.086 9.471 1.00 0.00 C ATOM 791 CD2 TRP A 50 19.119 -6.423 11.492 1.00 0.00 C ATOM 792 NE1 TRP A 50 17.996 -8.015 10.386 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.409 -7.630 11.635 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.650 -5.819 12.633 1.00 0.00 C ATOM 795 CZ2 TRP A 50 18.219 -8.242 12.872 1.00 0.00 C ATOM 796 CZ3 TRP A 50 19.459 -6.427 13.860 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.749 -7.627 13.971 1.00 0.00 C ATOM 0 H TRP A 50 21.671 -6.157 8.546 1.00 0.00 H new ATOM 0 HA TRP A 50 19.120 -5.578 7.524 1.00 0.00 H new ATOM 0 HB2 TRP A 50 20.687 -4.675 9.948 1.00 0.00 H new ATOM 0 HB3 TRP A 50 19.092 -4.029 9.620 1.00 0.00 H new ATOM 0 HD1 TRP A 50 18.235 -7.133 8.408 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.459 -8.855 10.172 1.00 0.00 H new ATOM 0 HE3 TRP A 50 20.200 -4.893 12.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.672 -9.169 12.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 19.865 -5.967 14.749 1.00 0.00 H new ATOM 0 HH2 TRP A 50 18.617 -8.076 14.944 1.00 0.00 H new ATOM 808 N VAL A 51 21.243 -3.057 7.434 1.00 0.00 N ATOM 809 CA VAL A 51 21.475 -1.769 6.797 1.00 0.00 C ATOM 810 C VAL A 51 21.471 -1.923 5.277 1.00 0.00 C ATOM 811 O VAL A 51 20.847 -1.134 4.563 1.00 0.00 O ATOM 812 CB VAL A 51 22.810 -1.136 7.251 1.00 0.00 C ATOM 813 CG1 VAL A 51 23.045 0.198 6.550 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.830 -0.953 8.763 1.00 0.00 C ATOM 0 H VAL A 51 22.025 -3.403 7.990 1.00 0.00 H new ATOM 0 HA VAL A 51 20.666 -1.105 7.101 1.00 0.00 H new ATOM 0 HB VAL A 51 23.617 -1.814 6.974 1.00 0.00 H new ATOM 0 HG11 VAL A 51 23.990 0.624 6.886 1.00 0.00 H new ATOM 0 HG12 VAL A 51 23.080 0.041 5.472 1.00 0.00 H new ATOM 0 HG13 VAL A 51 22.232 0.884 6.791 1.00 0.00 H new ATOM 0 HG21 VAL A 51 23.778 -0.506 9.063 1.00 0.00 H new ATOM 0 HG22 VAL A 51 22.010 -0.299 9.061 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.716 -1.922 9.248 1.00 0.00 H new ATOM 824 N ARG A 52 22.146 -2.966 4.800 1.00 0.00 N ATOM 825 CA ARG A 52 22.235 -3.253 3.370 1.00 0.00 C ATOM 826 C ARG A 52 20.843 -3.444 2.778 1.00 0.00 C ATOM 827 O ARG A 52 20.475 -2.800 1.790 1.00 0.00 O ATOM 828 CB ARG A 52 23.062 -4.522 3.145 1.00 0.00 C ATOM 829 CG ARG A 52 23.917 -4.492 1.890 1.00 0.00 C ATOM 830 CD ARG A 52 25.028 -3.464 2.011 1.00 0.00 C ATOM 831 NE ARG A 52 25.968 -3.525 0.895 1.00 0.00 N ATOM 832 CZ ARG A 52 27.166 -2.942 0.903 1.00 0.00 C ATOM 833 NH1 ARG A 52 27.580 -2.288 1.984 1.00 0.00 N ATOM 834 NH2 ARG A 52 27.951 -3.015 -0.165 1.00 0.00 N ATOM 0 H ARG A 52 22.644 -3.633 5.390 1.00 0.00 H new ATOM 0 HA ARG A 52 22.718 -2.410 2.876 1.00 0.00 H new ATOM 0 HB2 ARG A 52 23.709 -4.679 4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 52 22.388 -5.377 3.092 1.00 0.00 H new ATOM 0 HG2 ARG A 52 24.347 -5.478 1.715 1.00 0.00 H new ATOM 0 HG3 ARG A 52 23.294 -4.259 1.027 1.00 0.00 H new ATOM 0 HD2 ARG A 52 24.592 -2.466 2.061 1.00 0.00 H new ATOM 0 HD3 ARG A 52 25.567 -3.624 2.945 1.00 0.00 H new ATOM 0 HE ARG A 52 25.691 -4.044 0.061 1.00 0.00 H new ATOM 0 HH11 ARG A 52 26.980 -2.233 2.807 1.00 0.00 H new ATOM 0 HH12 ARG A 52 28.497 -1.842 1.990 1.00 0.00 H new ATOM 0 HH21 ARG A 52 27.638 -3.518 -0.995 1.00 0.00 H new ATOM 0 HH22 ARG A 52 28.868 -2.568 -0.156 1.00 0.00 H new ATOM 848 N GLN A 53 20.072 -4.324 3.409 1.00 0.00 N ATOM 849 CA GLN A 53 18.732 -4.660 2.950 1.00 0.00 C ATOM 850 C GLN A 53 17.817 -3.445 2.995 1.00 0.00 C ATOM 851 O GLN A 53 16.996 -3.249 2.102 1.00 0.00 O ATOM 852 CB GLN A 53 18.157 -5.797 3.800 1.00 0.00 C ATOM 853 CG GLN A 53 16.792 -6.282 3.339 1.00 0.00 C ATOM 854 CD GLN A 53 16.361 -7.556 4.039 1.00 0.00 C ATOM 855 OE1 GLN A 53 17.325 -8.388 4.402 1.00 0.00 O flip ATOM 856 NE2 GLN A 53 15.173 -7.796 4.244 1.00 0.00 N flip ATOM 0 H GLN A 53 20.359 -4.823 4.251 1.00 0.00 H new ATOM 0 HA GLN A 53 18.797 -4.991 1.913 1.00 0.00 H new ATOM 0 HB2 GLN A 53 18.853 -6.636 3.786 1.00 0.00 H new ATOM 0 HB3 GLN A 53 18.082 -5.462 4.835 1.00 0.00 H new ATOM 0 HG2 GLN A 53 16.052 -5.503 3.522 1.00 0.00 H new ATOM 0 HG3 GLN A 53 16.815 -6.453 2.263 1.00 0.00 H new ATOM 0 HE21 GLN A 53 14.460 -7.129 3.949 1.00 0.00 H new ATOM 0 HE22 GLN A 53 14.901 -8.662 4.709 1.00 0.00 H new ATOM 865 N HIS A 54 17.970 -2.622 4.025 1.00 0.00 N ATOM 866 CA HIS A 54 17.172 -1.410 4.154 1.00 0.00 C ATOM 867 C HIS A 54 17.455 -0.444 3.006 1.00 0.00 C ATOM 868 O HIS A 54 16.545 0.207 2.501 1.00 0.00 O ATOM 869 CB HIS A 54 17.434 -0.731 5.505 1.00 0.00 C ATOM 870 CG HIS A 54 16.827 0.639 5.630 1.00 0.00 C ATOM 871 ND1 HIS A 54 15.472 0.861 5.747 1.00 0.00 N ATOM 872 CD2 HIS A 54 17.407 1.862 5.629 1.00 0.00 C ATOM 873 CE1 HIS A 54 15.246 2.161 5.810 1.00 0.00 C ATOM 874 NE2 HIS A 54 16.404 2.795 5.739 1.00 0.00 N ATOM 0 H HIS A 54 18.638 -2.771 4.781 1.00 0.00 H new ATOM 0 HA HIS A 54 16.120 -1.693 4.108 1.00 0.00 H new ATOM 0 HB2 HIS A 54 17.042 -1.365 6.300 1.00 0.00 H new ATOM 0 HB3 HIS A 54 18.510 -0.655 5.659 1.00 0.00 H new ATOM 0 HD2 HIS A 54 18.465 2.067 5.555 1.00 0.00 H new ATOM 0 HE1 HIS A 54 14.277 2.628 5.904 1.00 0.00 H new ATOM 0 HE2 HIS A 54 16.532 3.807 5.762 1.00 0.00 H new ATOM 883 N GLU A 55 18.712 -0.362 2.595 1.00 0.00 N ATOM 884 CA GLU A 55 19.105 0.541 1.519 1.00 0.00 C ATOM 885 C GLU A 55 18.635 0.028 0.161 1.00 0.00 C ATOM 886 O GLU A 55 18.524 0.790 -0.794 1.00 0.00 O ATOM 887 CB GLU A 55 20.618 0.754 1.520 1.00 0.00 C ATOM 888 CG GLU A 55 21.118 1.529 2.730 1.00 0.00 C ATOM 889 CD GLU A 55 20.597 2.954 2.771 1.00 0.00 C ATOM 890 OE1 GLU A 55 19.397 3.155 3.054 1.00 0.00 O ATOM 891 OE2 GLU A 55 21.388 3.885 2.511 1.00 0.00 O ATOM 0 H GLU A 55 19.478 -0.909 2.989 1.00 0.00 H new ATOM 0 HA GLU A 55 18.620 1.500 1.697 1.00 0.00 H new ATOM 0 HB2 GLU A 55 21.114 -0.216 1.489 1.00 0.00 H new ATOM 0 HB3 GLU A 55 20.903 1.287 0.613 1.00 0.00 H new ATOM 0 HG2 GLU A 55 20.815 1.010 3.639 1.00 0.00 H new ATOM 0 HG3 GLU A 55 22.208 1.545 2.721 1.00 0.00 H new