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 23 GLN : amide:sc= 0.74 K(o=1.3,f=-0.061) USER MOD Set 1.2: A 29 GLN : amide:sc= 0.589 K(o=1.3,f=-0.31) USER MOD Single : A 13 GLN : amide:sc= 0.536 K(o=0.54,f=-5!) USER MOD Single : A 18 MET CE :methyl -161:sc= -0.314 (180deg=-1.05) USER MOD Single : A 22 SER OG : rot 74:sc= 0.826 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 37:sc= 0.0337 USER MOD Single : A 32 THR OG1 : rot -56:sc= 0.183 USER MOD Single : A 34 CYS SG : rot 75:sc= 1.2 USER MOD Single : A 35 SER OG : rot 79:sc= 1.27 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot 180:sc= -0.0568 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.291 USER MOD Single : A 53 GLN : amide:sc= -0.252 K(o=-0.25,f=-0.91) USER MOD Single : A 54 HIS : no HE2:sc= 0.532 K(o=0.53,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 8.991 -3.953 13.377 1.00 0.00 N ATOM 154 CA GLU A 10 9.374 -2.712 14.032 1.00 0.00 C ATOM 155 C GLU A 10 10.729 -2.841 14.708 1.00 0.00 C ATOM 156 O GLU A 10 11.586 -1.993 14.533 1.00 0.00 O ATOM 157 CB GLU A 10 8.330 -2.284 15.059 1.00 0.00 C ATOM 158 CG GLU A 10 6.944 -2.104 14.479 1.00 0.00 C ATOM 159 CD GLU A 10 6.024 -1.355 15.416 1.00 0.00 C ATOM 160 OE1 GLU A 10 5.659 -1.911 16.471 1.00 0.00 O ATOM 161 OE2 GLU A 10 5.674 -0.197 15.105 1.00 0.00 O ATOM 0 HA GLU A 10 9.439 -1.949 13.257 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.288 -3.029 15.853 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.647 -1.347 15.517 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.015 -1.565 13.534 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.516 -3.081 14.257 1.00 0.00 H new ATOM 168 N VAL A 11 10.919 -3.916 15.462 1.00 0.00 N ATOM 169 CA VAL A 11 12.168 -4.133 16.190 1.00 0.00 C ATOM 170 C VAL A 11 13.367 -4.139 15.241 1.00 0.00 C ATOM 171 O VAL A 11 14.371 -3.469 15.487 1.00 0.00 O ATOM 172 CB VAL A 11 12.132 -5.458 16.980 1.00 0.00 C ATOM 173 CG1 VAL A 11 13.460 -5.709 17.681 1.00 0.00 C ATOM 174 CG2 VAL A 11 10.993 -5.440 17.987 1.00 0.00 C ATOM 0 H VAL A 11 10.225 -4.653 15.587 1.00 0.00 H new ATOM 0 HA VAL A 11 12.276 -3.306 16.892 1.00 0.00 H new ATOM 0 HB VAL A 11 11.963 -6.272 16.275 1.00 0.00 H new ATOM 0 HG11 VAL A 11 13.409 -6.649 18.231 1.00 0.00 H new ATOM 0 HG12 VAL A 11 14.258 -5.765 16.940 1.00 0.00 H new ATOM 0 HG13 VAL A 11 13.665 -4.893 18.374 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.979 -6.381 18.537 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.136 -4.614 18.684 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.046 -5.312 17.463 1.00 0.00 H new ATOM 184 N ARG A 12 13.241 -4.881 14.152 1.00 0.00 N ATOM 185 CA ARG A 12 14.301 -4.993 13.157 1.00 0.00 C ATOM 186 C ARG A 12 14.614 -3.639 12.522 1.00 0.00 C ATOM 187 O ARG A 12 15.771 -3.220 12.446 1.00 0.00 O ATOM 188 CB ARG A 12 13.877 -5.983 12.069 1.00 0.00 C ATOM 189 CG ARG A 12 14.865 -6.105 10.923 1.00 0.00 C ATOM 190 CD ARG A 12 14.309 -6.968 9.800 1.00 0.00 C ATOM 191 NE ARG A 12 13.110 -6.380 9.188 1.00 0.00 N ATOM 192 CZ ARG A 12 12.482 -6.895 8.124 1.00 0.00 C ATOM 193 NH1 ARG A 12 12.931 -8.012 7.565 1.00 0.00 N ATOM 194 NH2 ARG A 12 11.407 -6.293 7.623 1.00 0.00 N ATOM 0 H ARG A 12 12.405 -5.422 13.931 1.00 0.00 H new ATOM 0 HA ARG A 12 15.201 -5.349 13.657 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.738 -6.965 12.521 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.910 -5.676 11.670 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.102 -5.113 10.538 1.00 0.00 H new ATOM 0 HG3 ARG A 12 15.797 -6.537 11.288 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.075 -7.104 9.036 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.068 -7.957 10.190 1.00 0.00 H new ATOM 0 HE ARG A 12 12.733 -5.526 9.599 1.00 0.00 H new ATOM 0 HH11 ARG A 12 13.754 -8.478 7.946 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.453 -8.405 6.754 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.058 -5.435 8.050 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.932 -6.689 6.812 1.00 0.00 H new ATOM 208 N GLN A 13 13.572 -2.958 12.076 1.00 0.00 N ATOM 209 CA GLN A 13 13.731 -1.737 11.301 1.00 0.00 C ATOM 210 C GLN A 13 14.033 -0.533 12.193 1.00 0.00 C ATOM 211 O GLN A 13 14.697 0.412 11.764 1.00 0.00 O ATOM 212 CB GLN A 13 12.475 -1.521 10.455 1.00 0.00 C ATOM 213 CG GLN A 13 12.277 -2.636 9.437 1.00 0.00 C ATOM 214 CD GLN A 13 10.852 -2.765 8.940 1.00 0.00 C ATOM 215 OE1 GLN A 13 10.409 -3.863 8.596 1.00 0.00 O ATOM 216 NE2 GLN A 13 10.133 -1.658 8.890 1.00 0.00 N ATOM 0 H GLN A 13 12.603 -3.231 12.238 1.00 0.00 H new ATOM 0 HA GLN A 13 14.591 -1.842 10.640 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.603 -1.466 11.107 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.546 -0.565 9.937 1.00 0.00 H new ATOM 0 HG2 GLN A 13 12.934 -2.459 8.586 1.00 0.00 H new ATOM 0 HG3 GLN A 13 12.583 -3.582 9.884 1.00 0.00 H new ATOM 0 HE21 GLN A 13 10.541 -0.771 9.185 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.170 -1.690 8.556 1.00 0.00 H new ATOM 225 N ARG A 14 13.572 -0.577 13.437 1.00 0.00 N ATOM 226 CA ARG A 14 13.880 0.473 14.403 1.00 0.00 C ATOM 227 C ARG A 14 15.322 0.335 14.872 1.00 0.00 C ATOM 228 O ARG A 14 15.976 1.323 15.203 1.00 0.00 O ATOM 229 CB ARG A 14 12.937 0.408 15.605 1.00 0.00 C ATOM 230 CG ARG A 14 13.083 1.579 16.570 1.00 0.00 C ATOM 231 CD ARG A 14 12.217 1.390 17.807 1.00 0.00 C ATOM 232 NE ARG A 14 10.815 1.153 17.465 1.00 0.00 N ATOM 233 CZ ARG A 14 9.982 0.419 18.200 1.00 0.00 C ATOM 234 NH1 ARG A 14 10.384 -0.083 19.363 1.00 0.00 N ATOM 235 NH2 ARG A 14 8.737 0.211 17.785 1.00 0.00 N ATOM 0 H ARG A 14 12.984 -1.327 13.801 1.00 0.00 H new ATOM 0 HA ARG A 14 13.745 1.438 13.914 1.00 0.00 H new ATOM 0 HB2 ARG A 14 11.909 0.372 15.246 1.00 0.00 H new ATOM 0 HB3 ARG A 14 13.118 -0.521 16.146 1.00 0.00 H new ATOM 0 HG2 ARG A 14 14.127 1.680 16.867 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.804 2.505 16.066 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.595 0.549 18.389 1.00 0.00 H new ATOM 0 HD3 ARG A 14 12.291 2.275 18.440 1.00 0.00 H new ATOM 0 HE ARG A 14 10.453 1.576 16.611 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.332 0.094 19.694 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.744 -0.645 19.924 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.419 0.614 16.903 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.099 -0.351 18.348 1.00 0.00 H new ATOM 249 N ALA A 15 15.811 -0.902 14.900 1.00 0.00 N ATOM 250 CA ALA A 15 17.207 -1.155 15.213 1.00 0.00 C ATOM 251 C ALA A 15 18.095 -0.454 14.199 1.00 0.00 C ATOM 252 O ALA A 15 19.003 0.288 14.564 1.00 0.00 O ATOM 253 CB ALA A 15 17.499 -2.650 15.237 1.00 0.00 C ATOM 0 H ALA A 15 15.260 -1.739 14.710 1.00 0.00 H new ATOM 0 HA ALA A 15 17.419 -0.759 16.206 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.551 -2.812 15.474 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.879 -3.130 15.994 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.277 -3.080 14.260 1.00 0.00 H new ATOM 259 N VAL A 16 17.800 -0.676 12.922 1.00 0.00 N ATOM 260 CA VAL A 16 18.514 -0.009 11.834 1.00 0.00 C ATOM 261 C VAL A 16 18.337 1.510 11.924 1.00 0.00 C ATOM 262 O VAL A 16 19.269 2.273 11.673 1.00 0.00 O ATOM 263 CB VAL A 16 18.025 -0.502 10.451 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.809 0.160 9.326 1.00 0.00 C ATOM 265 CG2 VAL A 16 18.132 -2.015 10.350 1.00 0.00 C ATOM 0 H VAL A 16 17.068 -1.315 12.612 1.00 0.00 H new ATOM 0 HA VAL A 16 19.570 -0.258 11.938 1.00 0.00 H new ATOM 0 HB VAL A 16 16.977 -0.221 10.348 1.00 0.00 H new ATOM 0 HG11 VAL A 16 18.445 -0.204 8.365 1.00 0.00 H new ATOM 0 HG12 VAL A 16 18.677 1.241 9.378 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.867 -0.082 9.428 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.783 -2.340 9.370 1.00 0.00 H new ATOM 0 HG22 VAL A 16 19.171 -2.316 10.483 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.519 -2.476 11.124 1.00 0.00 H new ATOM 275 N ARG A 17 17.140 1.933 12.299 1.00 0.00 N ATOM 276 CA ARG A 17 16.839 3.347 12.475 1.00 0.00 C ATOM 277 C ARG A 17 17.741 3.953 13.551 1.00 0.00 C ATOM 278 O ARG A 17 18.274 5.051 13.389 1.00 0.00 O ATOM 279 CB ARG A 17 15.372 3.514 12.874 1.00 0.00 C ATOM 280 CG ARG A 17 14.867 4.948 12.829 1.00 0.00 C ATOM 281 CD ARG A 17 14.743 5.460 11.401 1.00 0.00 C ATOM 282 NE ARG A 17 13.970 4.541 10.557 1.00 0.00 N ATOM 283 CZ ARG A 17 12.648 4.612 10.367 1.00 0.00 C ATOM 284 NH1 ARG A 17 11.929 5.567 10.958 1.00 0.00 N ATOM 285 NH2 ARG A 17 12.051 3.716 9.583 1.00 0.00 N ATOM 0 H ARG A 17 16.354 1.311 12.489 1.00 0.00 H new ATOM 0 HA ARG A 17 17.020 3.866 11.534 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.757 2.904 12.212 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.236 3.126 13.883 1.00 0.00 H new ATOM 0 HG2 ARG A 17 13.896 5.007 13.322 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.548 5.591 13.388 1.00 0.00 H new ATOM 0 HD2 ARG A 17 14.263 6.439 11.406 1.00 0.00 H new ATOM 0 HD3 ARG A 17 15.737 5.595 10.976 1.00 0.00 H new ATOM 0 HE ARG A 17 14.477 3.795 10.081 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.387 6.251 11.561 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.921 5.614 10.807 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.601 2.984 9.134 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.043 3.762 9.432 1.00 0.00 H new ATOM 299 N MET A 18 17.917 3.219 14.644 1.00 0.00 N ATOM 300 CA MET A 18 18.740 3.681 15.757 1.00 0.00 C ATOM 301 C MET A 18 20.226 3.596 15.394 1.00 0.00 C ATOM 302 O MET A 18 21.053 4.332 15.940 1.00 0.00 O ATOM 303 CB MET A 18 18.425 2.869 17.021 1.00 0.00 C ATOM 304 CG MET A 18 19.029 3.437 18.299 1.00 0.00 C ATOM 305 SD MET A 18 20.653 2.755 18.679 1.00 0.00 S ATOM 306 CE MET A 18 20.222 1.043 18.978 1.00 0.00 C ATOM 0 H MET A 18 17.500 2.299 14.784 1.00 0.00 H new ATOM 0 HA MET A 18 18.507 4.726 15.961 1.00 0.00 H new ATOM 0 HB2 MET A 18 17.343 2.809 17.140 1.00 0.00 H new ATOM 0 HB3 MET A 18 18.787 1.850 16.884 1.00 0.00 H new ATOM 0 HG2 MET A 18 19.109 4.520 18.205 1.00 0.00 H new ATOM 0 HG3 MET A 18 18.354 3.238 19.132 1.00 0.00 H new ATOM 0 HE1 MET A 18 21.020 0.560 19.541 1.00 0.00 H new ATOM 0 HE2 MET A 18 19.295 0.996 19.549 1.00 0.00 H new ATOM 0 HE3 MET A 18 20.088 0.530 18.026 1.00 0.00 H new ATOM 316 N VAL A 19 20.561 2.706 14.460 1.00 0.00 N ATOM 317 CA VAL A 19 21.910 2.658 13.902 1.00 0.00 C ATOM 318 C VAL A 19 22.237 3.989 13.235 1.00 0.00 C ATOM 319 O VAL A 19 23.343 4.507 13.363 1.00 0.00 O ATOM 320 CB VAL A 19 22.077 1.513 12.871 1.00 0.00 C ATOM 321 CG1 VAL A 19 23.448 1.572 12.208 1.00 0.00 C ATOM 322 CG2 VAL A 19 21.872 0.158 13.531 1.00 0.00 C ATOM 0 H VAL A 19 19.919 2.012 14.076 1.00 0.00 H new ATOM 0 HA VAL A 19 22.597 2.467 14.726 1.00 0.00 H new ATOM 0 HB VAL A 19 21.316 1.644 12.102 1.00 0.00 H new ATOM 0 HG11 VAL A 19 23.540 0.758 11.489 1.00 0.00 H new ATOM 0 HG12 VAL A 19 23.562 2.526 11.693 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.224 1.475 12.967 1.00 0.00 H new ATOM 0 HG21 VAL A 19 21.994 -0.631 12.788 1.00 0.00 H new ATOM 0 HG22 VAL A 19 22.607 0.025 14.325 1.00 0.00 H new ATOM 0 HG23 VAL A 19 20.868 0.107 13.953 1.00 0.00 H new ATOM 332 N LEU A 20 21.250 4.546 12.544 1.00 0.00 N ATOM 333 CA LEU A 20 21.399 5.843 11.891 1.00 0.00 C ATOM 334 C LEU A 20 21.511 6.954 12.932 1.00 0.00 C ATOM 335 O LEU A 20 22.312 7.880 12.790 1.00 0.00 O ATOM 336 CB LEU A 20 20.210 6.107 10.968 1.00 0.00 C ATOM 337 CG LEU A 20 19.992 5.059 9.873 1.00 0.00 C ATOM 338 CD1 LEU A 20 18.740 5.376 9.075 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.205 4.982 8.958 1.00 0.00 C ATOM 0 H LEU A 20 20.333 4.118 12.420 1.00 0.00 H new ATOM 0 HA LEU A 20 22.312 5.829 11.296 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.306 6.170 11.574 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.345 7.080 10.496 1.00 0.00 H new ATOM 0 HG LEU A 20 19.859 4.087 10.348 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.601 4.621 8.301 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.876 5.378 9.739 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.843 6.357 8.610 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.032 4.232 8.186 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.370 5.953 8.490 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.084 4.706 9.541 1.00 0.00 H new ATOM 351 N GLU A 21 20.709 6.844 13.984 1.00 0.00 N ATOM 352 CA GLU A 21 20.742 7.800 15.088 1.00 0.00 C ATOM 353 C GLU A 21 22.126 7.797 15.739 1.00 0.00 C ATOM 354 O GLU A 21 22.650 8.843 16.123 1.00 0.00 O ATOM 355 CB GLU A 21 19.645 7.446 16.101 1.00 0.00 C ATOM 356 CG GLU A 21 19.367 8.516 17.149 1.00 0.00 C ATOM 357 CD GLU A 21 20.183 8.343 18.414 1.00 0.00 C ATOM 358 OE1 GLU A 21 20.044 7.294 19.076 1.00 0.00 O ATOM 359 OE2 GLU A 21 20.941 9.272 18.771 1.00 0.00 O ATOM 0 H GLU A 21 20.023 6.098 14.097 1.00 0.00 H new ATOM 0 HA GLU A 21 20.552 8.806 14.714 1.00 0.00 H new ATOM 0 HB2 GLU A 21 18.722 7.242 15.558 1.00 0.00 H new ATOM 0 HB3 GLU A 21 19.926 6.524 16.610 1.00 0.00 H new ATOM 0 HG2 GLU A 21 19.576 9.497 16.721 1.00 0.00 H new ATOM 0 HG3 GLU A 21 18.307 8.499 17.403 1.00 0.00 H new ATOM 366 N SER A 22 22.727 6.618 15.822 1.00 0.00 N ATOM 367 CA SER A 22 24.066 6.475 16.372 1.00 0.00 C ATOM 368 C SER A 22 25.129 6.798 15.317 1.00 0.00 C ATOM 369 O SER A 22 26.289 7.051 15.646 1.00 0.00 O ATOM 370 CB SER A 22 24.254 5.054 16.901 1.00 0.00 C ATOM 371 OG SER A 22 23.203 4.697 17.785 1.00 0.00 O ATOM 0 H SER A 22 22.305 5.742 15.513 1.00 0.00 H new ATOM 0 HA SER A 22 24.184 7.182 17.193 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.286 4.353 16.067 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.210 4.978 17.418 1.00 0.00 H new ATOM 0 HG SER A 22 22.387 4.525 17.270 1.00 0.00 H new ATOM 377 N GLN A 23 24.726 6.786 14.046 1.00 0.00 N ATOM 378 CA GLN A 23 25.618 7.148 12.951 1.00 0.00 C ATOM 379 C GLN A 23 25.965 8.627 13.043 1.00 0.00 C ATOM 380 O GLN A 23 27.068 9.043 12.689 1.00 0.00 O ATOM 381 CB GLN A 23 24.966 6.850 11.598 1.00 0.00 C ATOM 382 CG GLN A 23 25.883 7.093 10.409 1.00 0.00 C ATOM 383 CD GLN A 23 25.124 7.250 9.102 1.00 0.00 C ATOM 384 OE1 GLN A 23 24.755 8.362 8.723 1.00 0.00 O ATOM 385 NE2 GLN A 23 24.886 6.149 8.406 1.00 0.00 N ATOM 0 H GLN A 23 23.784 6.528 13.752 1.00 0.00 H new ATOM 0 HA GLN A 23 26.528 6.554 13.032 1.00 0.00 H new ATOM 0 HB2 GLN A 23 24.637 5.811 11.585 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.075 7.468 11.490 1.00 0.00 H new ATOM 0 HG2 GLN A 23 26.475 7.990 10.590 1.00 0.00 H new ATOM 0 HG3 GLN A 23 26.583 6.262 10.320 1.00 0.00 H new ATOM 0 HE21 GLN A 23 25.208 5.246 8.754 1.00 0.00 H new ATOM 0 HE22 GLN A 23 24.380 6.204 7.522 1.00 0.00 H new ATOM 394 N GLY A 24 25.011 9.413 13.533 1.00 0.00 N ATOM 395 CA GLY A 24 25.250 10.827 13.772 1.00 0.00 C ATOM 396 C GLY A 24 26.054 11.071 15.035 1.00 0.00 C ATOM 397 O GLY A 24 25.684 11.897 15.871 1.00 0.00 O ATOM 0 H GLY A 24 24.071 9.095 13.770 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.779 11.253 12.919 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.295 11.347 13.846 1.00 0.00 H new ATOM 401 N GLU A 25 27.151 10.345 15.168 1.00 0.00 N ATOM 402 CA GLU A 25 28.041 10.458 16.315 1.00 0.00 C ATOM 403 C GLU A 25 29.357 9.761 16.001 1.00 0.00 C ATOM 404 O GLU A 25 30.425 10.374 16.042 1.00 0.00 O ATOM 405 CB GLU A 25 27.392 9.847 17.564 1.00 0.00 C ATOM 406 CG GLU A 25 28.277 9.890 18.802 1.00 0.00 C ATOM 407 CD GLU A 25 28.850 11.267 19.067 1.00 0.00 C ATOM 408 OE1 GLU A 25 28.099 12.158 19.510 1.00 0.00 O ATOM 409 OE2 GLU A 25 30.057 11.471 18.821 1.00 0.00 O ATOM 0 H GLU A 25 27.453 9.656 14.480 1.00 0.00 H new ATOM 0 HA GLU A 25 28.232 11.512 16.518 1.00 0.00 H new ATOM 0 HB2 GLU A 25 26.463 10.377 17.775 1.00 0.00 H new ATOM 0 HB3 GLU A 25 27.128 8.811 17.354 1.00 0.00 H new ATOM 0 HG2 GLU A 25 27.698 9.570 19.668 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.094 9.178 18.684 1.00 0.00 H new ATOM 416 N TYR A 26 29.272 8.480 15.666 1.00 0.00 N ATOM 417 CA TYR A 26 30.453 7.717 15.293 1.00 0.00 C ATOM 418 C TYR A 26 30.930 8.129 13.909 1.00 0.00 C ATOM 419 O TYR A 26 30.133 8.534 13.065 1.00 0.00 O ATOM 420 CB TYR A 26 30.160 6.214 15.322 1.00 0.00 C ATOM 421 CG TYR A 26 29.918 5.668 16.708 1.00 0.00 C ATOM 422 CD1 TYR A 26 28.646 5.668 17.263 1.00 0.00 C ATOM 423 CD2 TYR A 26 30.961 5.154 17.463 1.00 0.00 C ATOM 424 CE1 TYR A 26 28.421 5.176 18.532 1.00 0.00 C ATOM 425 CE2 TYR A 26 30.743 4.657 18.732 1.00 0.00 C ATOM 426 CZ TYR A 26 29.473 4.670 19.262 1.00 0.00 C ATOM 427 OH TYR A 26 29.253 4.181 20.529 1.00 0.00 O ATOM 0 H TYR A 26 28.401 7.950 15.645 1.00 0.00 H new ATOM 0 HA TYR A 26 31.240 7.929 16.017 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.285 6.012 14.704 1.00 0.00 H new ATOM 0 HB3 TYR A 26 30.998 5.681 14.873 1.00 0.00 H new ATOM 0 HD1 TYR A 26 27.818 6.060 16.691 1.00 0.00 H new ATOM 0 HD2 TYR A 26 31.960 5.142 17.052 1.00 0.00 H new ATOM 0 HE1 TYR A 26 27.425 5.188 18.950 1.00 0.00 H new ATOM 0 HE2 TYR A 26 31.566 4.259 19.307 1.00 0.00 H new ATOM 0 HH TYR A 26 30.098 3.860 20.907 1.00 0.00 H new ATOM 437 N ASP A 27 32.232 8.037 13.691 1.00 0.00 N ATOM 438 CA ASP A 27 32.826 8.381 12.402 1.00 0.00 C ATOM 439 C ASP A 27 32.703 7.213 11.431 1.00 0.00 C ATOM 440 O ASP A 27 32.840 7.377 10.215 1.00 0.00 O ATOM 441 CB ASP A 27 34.301 8.748 12.582 1.00 0.00 C ATOM 442 CG ASP A 27 35.123 7.581 13.094 1.00 0.00 C ATOM 443 OD1 ASP A 27 35.004 7.248 14.293 1.00 0.00 O ATOM 444 OD2 ASP A 27 35.877 6.981 12.303 1.00 0.00 O ATOM 0 H ASP A 27 32.904 7.725 14.392 1.00 0.00 H new ATOM 0 HA ASP A 27 32.291 9.238 11.994 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.708 9.087 11.629 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.384 9.582 13.279 1.00 0.00 H new ATOM 449 N SER A 28 32.456 6.034 11.975 1.00 0.00 N ATOM 450 CA SER A 28 32.320 4.833 11.174 1.00 0.00 C ATOM 451 C SER A 28 31.080 4.053 11.594 1.00 0.00 C ATOM 452 O SER A 28 30.887 3.753 12.775 1.00 0.00 O ATOM 453 CB SER A 28 33.576 3.972 11.312 1.00 0.00 C ATOM 454 OG SER A 28 33.933 3.813 12.675 1.00 0.00 O ATOM 0 H SER A 28 32.345 5.884 12.978 1.00 0.00 H new ATOM 0 HA SER A 28 32.204 5.114 10.127 1.00 0.00 H new ATOM 0 HB2 SER A 28 33.403 2.995 10.861 1.00 0.00 H new ATOM 0 HB3 SER A 28 34.400 4.434 10.768 1.00 0.00 H new ATOM 0 HG SER A 28 33.121 3.736 13.219 1.00 0.00 H new ATOM 460 N GLN A 29 30.242 3.727 10.618 1.00 0.00 N ATOM 461 CA GLN A 29 28.997 3.015 10.874 1.00 0.00 C ATOM 462 C GLN A 29 29.279 1.588 11.330 1.00 0.00 C ATOM 463 O GLN A 29 28.490 0.990 12.064 1.00 0.00 O ATOM 464 CB GLN A 29 28.126 3.018 9.613 1.00 0.00 C ATOM 465 CG GLN A 29 26.829 2.236 9.753 1.00 0.00 C ATOM 466 CD GLN A 29 25.891 2.439 8.578 1.00 0.00 C ATOM 467 OE1 GLN A 29 25.043 3.330 8.594 1.00 0.00 O ATOM 468 NE2 GLN A 29 26.056 1.635 7.540 1.00 0.00 N ATOM 0 H GLN A 29 30.404 3.946 9.635 1.00 0.00 H new ATOM 0 HA GLN A 29 28.458 3.524 11.673 1.00 0.00 H new ATOM 0 HB2 GLN A 29 27.890 4.049 9.350 1.00 0.00 H new ATOM 0 HB3 GLN A 29 28.701 2.602 8.786 1.00 0.00 H new ATOM 0 HG2 GLN A 29 27.058 1.175 9.850 1.00 0.00 H new ATOM 0 HG3 GLN A 29 26.325 2.538 10.671 1.00 0.00 H new ATOM 0 HE21 GLN A 29 26.771 0.908 7.567 1.00 0.00 H new ATOM 0 HE22 GLN A 29 25.468 1.742 6.713 1.00 0.00 H new ATOM 477 N TRP A 30 30.423 1.060 10.912 1.00 0.00 N ATOM 478 CA TRP A 30 30.830 -0.290 11.284 1.00 0.00 C ATOM 479 C TRP A 30 31.031 -0.397 12.794 1.00 0.00 C ATOM 480 O TRP A 30 30.722 -1.424 13.400 1.00 0.00 O ATOM 481 CB TRP A 30 32.114 -0.677 10.549 1.00 0.00 C ATOM 482 CG TRP A 30 31.994 -0.575 9.060 1.00 0.00 C ATOM 483 CD1 TRP A 30 31.277 -1.397 8.240 1.00 0.00 C ATOM 484 CD2 TRP A 30 32.617 0.396 8.211 1.00 0.00 C ATOM 485 NE1 TRP A 30 31.405 -0.989 6.934 1.00 0.00 N ATOM 486 CE2 TRP A 30 32.225 0.107 6.890 1.00 0.00 C ATOM 487 CE3 TRP A 30 33.465 1.483 8.439 1.00 0.00 C ATOM 488 CZ2 TRP A 30 32.653 0.865 5.804 1.00 0.00 C ATOM 489 CZ3 TRP A 30 33.888 2.236 7.360 1.00 0.00 C ATOM 490 CH2 TRP A 30 33.481 1.925 6.056 1.00 0.00 C ATOM 0 H TRP A 30 31.088 1.549 10.313 1.00 0.00 H new ATOM 0 HA TRP A 30 30.038 -0.980 10.994 1.00 0.00 H new ATOM 0 HB2 TRP A 30 32.926 -0.034 10.887 1.00 0.00 H new ATOM 0 HB3 TRP A 30 32.384 -1.699 10.816 1.00 0.00 H new ATOM 0 HD1 TRP A 30 30.694 -2.244 8.569 1.00 0.00 H new ATOM 0 HE1 TRP A 30 30.961 -1.431 6.129 1.00 0.00 H new ATOM 0 HE3 TRP A 30 33.784 1.730 9.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 32.343 0.625 4.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.543 3.078 7.525 1.00 0.00 H new ATOM 0 HH2 TRP A 30 33.827 2.534 5.234 1.00 0.00 H new ATOM 501 N ALA A 31 31.533 0.678 13.400 1.00 0.00 N ATOM 502 CA ALA A 31 31.715 0.725 14.845 1.00 0.00 C ATOM 503 C ALA A 31 30.359 0.741 15.540 1.00 0.00 C ATOM 504 O ALA A 31 30.161 0.090 16.568 1.00 0.00 O ATOM 505 CB ALA A 31 32.527 1.949 15.241 1.00 0.00 C ATOM 0 H ALA A 31 31.820 1.526 12.911 1.00 0.00 H new ATOM 0 HA ALA A 31 32.262 -0.165 15.158 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.653 1.968 16.324 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.506 1.907 14.763 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.005 2.851 14.921 1.00 0.00 H new ATOM 511 N THR A 32 29.429 1.488 14.960 1.00 0.00 N ATOM 512 CA THR A 32 28.057 1.537 15.443 1.00 0.00 C ATOM 513 C THR A 32 27.437 0.139 15.447 1.00 0.00 C ATOM 514 O THR A 32 26.825 -0.280 16.433 1.00 0.00 O ATOM 515 CB THR A 32 27.214 2.476 14.560 1.00 0.00 C ATOM 516 OG1 THR A 32 27.841 3.761 14.489 1.00 0.00 O ATOM 517 CG2 THR A 32 25.805 2.628 15.107 1.00 0.00 C ATOM 0 H THR A 32 29.604 2.075 14.144 1.00 0.00 H new ATOM 0 HA THR A 32 28.068 1.919 16.464 1.00 0.00 H new ATOM 0 HB THR A 32 27.149 2.039 13.564 1.00 0.00 H new ATOM 0 HG1 THR A 32 27.971 4.112 15.395 1.00 0.00 H new ATOM 0 HG21 THR A 32 25.235 3.297 14.462 1.00 0.00 H new ATOM 0 HG22 THR A 32 25.320 1.653 15.138 1.00 0.00 H new ATOM 0 HG23 THR A 32 25.848 3.044 16.113 1.00 0.00 H new ATOM 525 N ILE A 33 27.631 -0.584 14.348 1.00 0.00 N ATOM 526 CA ILE A 33 27.138 -1.951 14.219 1.00 0.00 C ATOM 527 C ILE A 33 27.680 -2.829 15.348 1.00 0.00 C ATOM 528 O ILE A 33 26.928 -3.534 16.023 1.00 0.00 O ATOM 529 CB ILE A 33 27.551 -2.563 12.859 1.00 0.00 C ATOM 530 CG1 ILE A 33 26.964 -1.748 11.699 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.116 -4.020 12.765 1.00 0.00 C ATOM 532 CD1 ILE A 33 25.453 -1.665 11.706 1.00 0.00 C ATOM 0 H ILE A 33 28.131 -0.242 13.527 1.00 0.00 H new ATOM 0 HA ILE A 33 26.050 -1.914 14.278 1.00 0.00 H new ATOM 0 HB ILE A 33 28.638 -2.528 12.788 1.00 0.00 H new ATOM 0 HG12 ILE A 33 27.373 -0.738 11.735 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.289 -2.190 10.757 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.417 -4.428 11.800 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.587 -4.593 13.564 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.032 -4.083 12.863 1.00 0.00 H new ATOM 0 HD11 ILE A 33 25.117 -1.073 10.855 1.00 0.00 H new ATOM 0 HD12 ILE A 33 25.033 -2.669 11.638 1.00 0.00 H new ATOM 0 HD13 ILE A 33 25.119 -1.194 12.630 1.00 0.00 H new ATOM 544 N CYS A 34 28.984 -2.744 15.571 1.00 0.00 N ATOM 545 CA CYS A 34 29.657 -3.577 16.563 1.00 0.00 C ATOM 546 C CYS A 34 29.314 -3.153 17.994 1.00 0.00 C ATOM 547 O CYS A 34 29.690 -3.823 18.951 1.00 0.00 O ATOM 548 CB CYS A 34 31.170 -3.512 16.351 1.00 0.00 C ATOM 549 SG CYS A 34 31.694 -3.959 14.680 1.00 0.00 S ATOM 0 H CYS A 34 29.603 -2.102 15.075 1.00 0.00 H new ATOM 0 HA CYS A 34 29.307 -4.601 16.429 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.515 -2.502 16.572 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.656 -4.178 17.064 1.00 0.00 H new ATOM 0 HG CYS A 34 31.425 -2.983 13.865 1.00 0.00 H new ATOM 555 N SER A 35 28.610 -2.043 18.136 1.00 0.00 N ATOM 556 CA SER A 35 28.220 -1.559 19.452 1.00 0.00 C ATOM 557 C SER A 35 26.785 -1.970 19.782 1.00 0.00 C ATOM 558 O SER A 35 26.453 -2.247 20.937 1.00 0.00 O ATOM 559 CB SER A 35 28.365 -0.038 19.519 1.00 0.00 C ATOM 560 OG SER A 35 29.691 0.363 19.212 1.00 0.00 O ATOM 0 H SER A 35 28.297 -1.460 17.360 1.00 0.00 H new ATOM 0 HA SER A 35 28.881 -2.010 20.192 1.00 0.00 H new ATOM 0 HB2 SER A 35 27.670 0.428 18.820 1.00 0.00 H new ATOM 0 HB3 SER A 35 28.097 0.312 20.516 1.00 0.00 H new ATOM 0 HG SER A 35 29.820 0.349 18.241 1.00 0.00 H new ATOM 566 N ILE A 36 25.946 -2.031 18.758 1.00 0.00 N ATOM 567 CA ILE A 36 24.532 -2.331 18.941 1.00 0.00 C ATOM 568 C ILE A 36 24.272 -3.836 18.919 1.00 0.00 C ATOM 569 O ILE A 36 23.373 -4.332 19.604 1.00 0.00 O ATOM 570 CB ILE A 36 23.685 -1.634 17.853 1.00 0.00 C ATOM 571 CG1 ILE A 36 23.920 -0.122 17.900 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.207 -1.951 18.028 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.192 0.644 16.817 1.00 0.00 C ATOM 0 H ILE A 36 26.221 -1.876 17.788 1.00 0.00 H new ATOM 0 HA ILE A 36 24.240 -1.950 19.920 1.00 0.00 H new ATOM 0 HB ILE A 36 23.994 -2.011 16.878 1.00 0.00 H new ATOM 0 HG12 ILE A 36 23.605 0.255 18.873 1.00 0.00 H new ATOM 0 HG13 ILE A 36 24.989 0.073 17.814 1.00 0.00 H new ATOM 0 HG21 ILE A 36 21.632 -1.448 17.250 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.055 -3.028 17.954 1.00 0.00 H new ATOM 0 HG23 ILE A 36 21.874 -1.604 19.006 1.00 0.00 H new ATOM 0 HD11 ILE A 36 23.408 1.708 16.916 1.00 0.00 H new ATOM 0 HD12 ILE A 36 23.524 0.296 15.839 1.00 0.00 H new ATOM 0 HD13 ILE A 36 22.119 0.481 16.915 1.00 0.00 H new ATOM 585 N ALA A 37 25.077 -4.560 18.148 1.00 0.00 N ATOM 586 CA ALA A 37 24.919 -6.008 18.012 1.00 0.00 C ATOM 587 C ALA A 37 24.969 -6.733 19.369 1.00 0.00 C ATOM 588 O ALA A 37 24.046 -7.486 19.692 1.00 0.00 O ATOM 589 CB ALA A 37 25.962 -6.574 17.057 1.00 0.00 C ATOM 0 H ALA A 37 25.847 -4.169 17.606 1.00 0.00 H new ATOM 0 HA ALA A 37 23.928 -6.185 17.595 1.00 0.00 H new ATOM 0 HB1 ALA A 37 25.828 -7.652 16.969 1.00 0.00 H new ATOM 0 HB2 ALA A 37 25.846 -6.113 16.076 1.00 0.00 H new ATOM 0 HB3 ALA A 37 26.960 -6.363 17.441 1.00 0.00 H new ATOM 595 N PRO A 38 26.026 -6.529 20.191 1.00 0.00 N ATOM 596 CA PRO A 38 26.118 -7.174 21.507 1.00 0.00 C ATOM 597 C PRO A 38 25.077 -6.641 22.488 1.00 0.00 C ATOM 598 O PRO A 38 24.772 -7.282 23.493 1.00 0.00 O ATOM 599 CB PRO A 38 27.534 -6.837 21.983 1.00 0.00 C ATOM 600 CG PRO A 38 27.895 -5.596 21.244 1.00 0.00 C ATOM 601 CD PRO A 38 27.212 -5.696 19.912 1.00 0.00 C ATOM 0 HA PRO A 38 25.927 -8.245 21.446 1.00 0.00 H new ATOM 0 HB2 PRO A 38 27.562 -6.678 23.061 1.00 0.00 H new ATOM 0 HB3 PRO A 38 28.230 -7.646 21.761 1.00 0.00 H new ATOM 0 HG2 PRO A 38 27.566 -4.709 21.786 1.00 0.00 H new ATOM 0 HG3 PRO A 38 28.975 -5.514 21.124 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.931 -4.714 19.531 1.00 0.00 H new ATOM 0 HD3 PRO A 38 27.858 -6.156 19.164 1.00 0.00 H new ATOM 609 N LYS A 39 24.525 -5.472 22.185 1.00 0.00 N ATOM 610 CA LYS A 39 23.492 -4.876 23.020 1.00 0.00 C ATOM 611 C LYS A 39 22.198 -5.667 22.865 1.00 0.00 C ATOM 612 O LYS A 39 21.615 -6.120 23.850 1.00 0.00 O ATOM 613 CB LYS A 39 23.283 -3.402 22.630 1.00 0.00 C ATOM 614 CG LYS A 39 22.527 -2.563 23.658 1.00 0.00 C ATOM 615 CD LYS A 39 21.053 -2.927 23.746 1.00 0.00 C ATOM 616 CE LYS A 39 20.326 -2.057 24.754 1.00 0.00 C ATOM 617 NZ LYS A 39 18.929 -2.510 24.977 1.00 0.00 N ATOM 0 H LYS A 39 24.777 -4.918 21.366 1.00 0.00 H new ATOM 0 HA LYS A 39 23.801 -4.909 24.065 1.00 0.00 H new ATOM 0 HB2 LYS A 39 24.258 -2.946 22.457 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.742 -3.365 21.685 1.00 0.00 H new ATOM 0 HG2 LYS A 39 22.988 -2.694 24.637 1.00 0.00 H new ATOM 0 HG3 LYS A 39 22.621 -1.508 23.400 1.00 0.00 H new ATOM 0 HD2 LYS A 39 20.590 -2.815 22.766 1.00 0.00 H new ATOM 0 HD3 LYS A 39 20.952 -3.975 24.028 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.867 -2.070 25.700 1.00 0.00 H new ATOM 0 HE3 LYS A 39 20.321 -1.025 24.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.469 -1.888 25.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.405 -2.473 24.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.934 -3.486 25.335 1.00 0.00 H new ATOM 631 N ILE A 40 21.768 -5.840 21.621 1.00 0.00 N ATOM 632 CA ILE A 40 20.552 -6.588 21.327 1.00 0.00 C ATOM 633 C ILE A 40 20.783 -8.080 21.547 1.00 0.00 C ATOM 634 O ILE A 40 19.890 -8.807 21.991 1.00 0.00 O ATOM 635 CB ILE A 40 20.089 -6.355 19.870 1.00 0.00 C ATOM 636 CG1 ILE A 40 19.891 -4.861 19.605 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.803 -7.120 19.582 1.00 0.00 C ATOM 638 CD1 ILE A 40 19.516 -4.541 18.172 1.00 0.00 C ATOM 0 H ILE A 40 22.245 -5.471 20.798 1.00 0.00 H new ATOM 0 HA ILE A 40 19.774 -6.232 22.003 1.00 0.00 H new ATOM 0 HB ILE A 40 20.865 -6.728 19.202 1.00 0.00 H new ATOM 0 HG12 ILE A 40 19.112 -4.483 20.268 1.00 0.00 H new ATOM 0 HG13 ILE A 40 20.809 -4.331 19.858 1.00 0.00 H new ATOM 0 HG21 ILE A 40 18.496 -6.941 18.551 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.973 -8.186 19.730 1.00 0.00 H new ATOM 0 HG23 ILE A 40 18.018 -6.780 20.258 1.00 0.00 H new ATOM 0 HD11 ILE A 40 19.392 -3.464 18.060 1.00 0.00 H new ATOM 0 HD12 ILE A 40 20.304 -4.887 17.504 1.00 0.00 H new ATOM 0 HD13 ILE A 40 18.581 -5.042 17.920 1.00 0.00 H new ATOM 650 N GLY A 41 21.991 -8.523 21.244 1.00 0.00 N ATOM 651 CA GLY A 41 22.321 -9.924 21.376 1.00 0.00 C ATOM 652 C GLY A 41 22.200 -10.643 20.055 1.00 0.00 C ATOM 653 O GLY A 41 21.538 -11.680 19.957 1.00 0.00 O ATOM 0 H GLY A 41 22.753 -7.934 20.907 1.00 0.00 H new ATOM 0 HA2 GLY A 41 23.337 -10.026 21.756 1.00 0.00 H new ATOM 0 HA3 GLY A 41 21.659 -10.388 22.107 1.00 0.00 H new ATOM 657 N CYS A 42 22.830 -10.079 19.035 1.00 0.00 N ATOM 658 CA CYS A 42 22.771 -10.636 17.696 1.00 0.00 C ATOM 659 C CYS A 42 24.122 -10.506 17.001 1.00 0.00 C ATOM 660 O CYS A 42 25.041 -9.867 17.518 1.00 0.00 O ATOM 661 CB CYS A 42 21.676 -9.936 16.884 1.00 0.00 C ATOM 662 SG CYS A 42 21.820 -8.132 16.856 1.00 0.00 S ATOM 0 H CYS A 42 23.391 -9.231 19.113 1.00 0.00 H new ATOM 0 HA CYS A 42 22.528 -11.696 17.768 1.00 0.00 H new ATOM 0 HB2 CYS A 42 21.703 -10.308 15.860 1.00 0.00 H new ATOM 0 HB3 CYS A 42 20.704 -10.206 17.296 1.00 0.00 H new ATOM 0 HG CYS A 42 20.854 -7.631 16.145 1.00 0.00 H new ATOM 668 N THR A 43 24.237 -11.123 15.838 1.00 0.00 N ATOM 669 CA THR A 43 25.469 -11.104 15.070 1.00 0.00 C ATOM 670 C THR A 43 25.617 -9.778 14.315 1.00 0.00 C ATOM 671 O THR A 43 24.692 -9.351 13.621 1.00 0.00 O ATOM 672 CB THR A 43 25.480 -12.281 14.074 1.00 0.00 C ATOM 673 OG1 THR A 43 25.054 -13.476 14.744 1.00 0.00 O ATOM 674 CG2 THR A 43 26.869 -12.494 13.490 1.00 0.00 C ATOM 0 H THR A 43 23.481 -11.650 15.401 1.00 0.00 H new ATOM 0 HA THR A 43 26.309 -11.204 15.757 1.00 0.00 H new ATOM 0 HB THR A 43 24.798 -12.046 13.257 1.00 0.00 H new ATOM 0 HG1 THR A 43 25.059 -14.225 14.112 1.00 0.00 H new ATOM 0 HG21 THR A 43 26.846 -13.330 12.791 1.00 0.00 H new ATOM 0 HG22 THR A 43 27.186 -11.592 12.966 1.00 0.00 H new ATOM 0 HG23 THR A 43 27.572 -12.712 14.294 1.00 0.00 H new ATOM 682 N PRO A 44 26.781 -9.108 14.454 1.00 0.00 N ATOM 683 CA PRO A 44 27.053 -7.826 13.792 1.00 0.00 C ATOM 684 C PRO A 44 26.878 -7.908 12.279 1.00 0.00 C ATOM 685 O PRO A 44 26.377 -6.972 11.654 1.00 0.00 O ATOM 686 CB PRO A 44 28.515 -7.520 14.149 1.00 0.00 C ATOM 687 CG PRO A 44 29.073 -8.799 14.675 1.00 0.00 C ATOM 688 CD PRO A 44 27.915 -9.540 15.279 1.00 0.00 C ATOM 0 HA PRO A 44 26.359 -7.052 14.120 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.070 -7.180 13.274 1.00 0.00 H new ATOM 0 HB3 PRO A 44 28.579 -6.728 14.895 1.00 0.00 H new ATOM 0 HG2 PRO A 44 29.534 -9.381 13.877 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.846 -8.610 15.420 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.059 -10.620 15.234 1.00 0.00 H new ATOM 0 HD3 PRO A 44 27.773 -9.281 16.328 1.00 0.00 H new ATOM 696 N GLU A 45 27.275 -9.040 11.701 1.00 0.00 N ATOM 697 CA GLU A 45 27.110 -9.269 10.269 1.00 0.00 C ATOM 698 C GLU A 45 25.647 -9.134 9.870 1.00 0.00 C ATOM 699 O GLU A 45 25.323 -8.464 8.893 1.00 0.00 O ATOM 700 CB GLU A 45 27.620 -10.655 9.873 1.00 0.00 C ATOM 701 CG GLU A 45 29.097 -10.867 10.133 1.00 0.00 C ATOM 702 CD GLU A 45 29.588 -12.187 9.576 1.00 0.00 C ATOM 703 OE1 GLU A 45 29.871 -12.256 8.362 1.00 0.00 O ATOM 704 OE2 GLU A 45 29.678 -13.169 10.343 1.00 0.00 O ATOM 0 H GLU A 45 27.713 -9.812 12.203 1.00 0.00 H new ATOM 0 HA GLU A 45 27.697 -8.515 9.744 1.00 0.00 H new ATOM 0 HB2 GLU A 45 27.054 -11.409 10.420 1.00 0.00 H new ATOM 0 HB3 GLU A 45 27.422 -10.814 8.813 1.00 0.00 H new ATOM 0 HG2 GLU A 45 29.665 -10.051 9.685 1.00 0.00 H new ATOM 0 HG3 GLU A 45 29.284 -10.834 11.206 1.00 0.00 H new ATOM 711 N THR A 46 24.773 -9.762 10.647 1.00 0.00 N ATOM 712 CA THR A 46 23.342 -9.742 10.382 1.00 0.00 C ATOM 713 C THR A 46 22.787 -8.326 10.490 1.00 0.00 C ATOM 714 O THR A 46 21.926 -7.921 9.705 1.00 0.00 O ATOM 715 CB THR A 46 22.602 -10.664 11.368 1.00 0.00 C ATOM 716 OG1 THR A 46 23.267 -11.933 11.422 1.00 0.00 O ATOM 717 CG2 THR A 46 21.152 -10.867 10.949 1.00 0.00 C ATOM 0 H THR A 46 25.036 -10.297 11.475 1.00 0.00 H new ATOM 0 HA THR A 46 23.184 -10.102 9.365 1.00 0.00 H new ATOM 0 HB THR A 46 22.611 -10.194 12.351 1.00 0.00 H new ATOM 0 HG1 THR A 46 22.799 -12.521 12.050 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.655 -11.522 11.664 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.642 -9.904 10.924 1.00 0.00 H new ATOM 0 HG23 THR A 46 21.120 -11.320 9.958 1.00 0.00 H new ATOM 725 N LEU A 47 23.296 -7.570 11.454 1.00 0.00 N ATOM 726 CA LEU A 47 22.886 -6.187 11.629 1.00 0.00 C ATOM 727 C LEU A 47 23.286 -5.370 10.402 1.00 0.00 C ATOM 728 O LEU A 47 22.522 -4.531 9.925 1.00 0.00 O ATOM 729 CB LEU A 47 23.511 -5.605 12.900 1.00 0.00 C ATOM 730 CG LEU A 47 23.065 -4.184 13.263 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.560 -4.126 13.468 1.00 0.00 C ATOM 732 CD2 LEU A 47 23.781 -3.712 14.518 1.00 0.00 C ATOM 0 H LEU A 47 23.993 -7.893 12.125 1.00 0.00 H new ATOM 0 HA LEU A 47 21.802 -6.145 11.736 1.00 0.00 H new ATOM 0 HB2 LEU A 47 23.276 -6.265 13.735 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.595 -5.609 12.786 1.00 0.00 H new ATOM 0 HG LEU A 47 23.326 -3.523 12.436 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.267 -3.108 13.725 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.056 -4.428 12.550 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.277 -4.800 14.276 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.455 -2.702 14.765 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.545 -4.381 15.345 1.00 0.00 H new ATOM 0 HD23 LEU A 47 24.857 -3.714 14.345 1.00 0.00 H new ATOM 744 N ARG A 48 24.478 -5.640 9.879 1.00 0.00 N ATOM 745 CA ARG A 48 24.941 -4.996 8.657 1.00 0.00 C ATOM 746 C ARG A 48 24.088 -5.437 7.468 1.00 0.00 C ATOM 747 O ARG A 48 23.815 -4.644 6.565 1.00 0.00 O ATOM 748 CB ARG A 48 26.422 -5.312 8.405 1.00 0.00 C ATOM 749 CG ARG A 48 26.982 -4.714 7.117 1.00 0.00 C ATOM 750 CD ARG A 48 26.810 -3.201 7.067 1.00 0.00 C ATOM 751 NE ARG A 48 27.355 -2.623 5.837 1.00 0.00 N ATOM 752 CZ ARG A 48 26.651 -1.868 4.985 1.00 0.00 C ATOM 753 NH1 ARG A 48 25.374 -1.605 5.216 1.00 0.00 N ATOM 754 NH2 ARG A 48 27.226 -1.373 3.899 1.00 0.00 N ATOM 0 H ARG A 48 25.141 -6.301 10.284 1.00 0.00 H new ATOM 0 HA ARG A 48 24.839 -3.917 8.776 1.00 0.00 H new ATOM 0 HB2 ARG A 48 27.008 -4.944 9.247 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.551 -6.394 8.375 1.00 0.00 H new ATOM 0 HG2 ARG A 48 28.040 -4.961 7.033 1.00 0.00 H new ATOM 0 HG3 ARG A 48 26.480 -5.164 6.260 1.00 0.00 H new ATOM 0 HD2 ARG A 48 25.751 -2.955 7.144 1.00 0.00 H new ATOM 0 HD3 ARG A 48 27.305 -2.752 7.928 1.00 0.00 H new ATOM 0 HE ARG A 48 28.333 -2.807 5.615 1.00 0.00 H new ATOM 0 HH11 ARG A 48 24.919 -1.979 6.049 1.00 0.00 H new ATOM 0 HH12 ARG A 48 24.845 -1.029 4.561 1.00 0.00 H new ATOM 0 HH21 ARG A 48 28.209 -1.567 3.709 1.00 0.00 H new ATOM 0 HH22 ARG A 48 26.685 -0.798 3.253 1.00 0.00 H new ATOM 768 N VAL A 49 23.661 -6.698 7.483 1.00 0.00 N ATOM 769 CA VAL A 49 22.786 -7.234 6.440 1.00 0.00 C ATOM 770 C VAL A 49 21.479 -6.448 6.371 1.00 0.00 C ATOM 771 O VAL A 49 21.025 -6.084 5.288 1.00 0.00 O ATOM 772 CB VAL A 49 22.467 -8.733 6.663 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.430 -9.227 5.664 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.728 -9.573 6.558 1.00 0.00 C ATOM 0 H VAL A 49 23.908 -7.371 8.209 1.00 0.00 H new ATOM 0 HA VAL A 49 23.325 -7.133 5.498 1.00 0.00 H new ATOM 0 HB VAL A 49 22.057 -8.837 7.667 1.00 0.00 H new ATOM 0 HG11 VAL A 49 21.225 -10.282 5.844 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.510 -8.654 5.781 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.811 -9.099 4.651 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.481 -10.622 6.718 1.00 0.00 H new ATOM 0 HG22 VAL A 49 24.165 -9.450 5.567 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.444 -9.250 7.313 1.00 0.00 H new ATOM 784 N TRP A 50 20.883 -6.177 7.529 1.00 0.00 N ATOM 785 CA TRP A 50 19.639 -5.413 7.584 1.00 0.00 C ATOM 786 C TRP A 50 19.841 -4.007 7.019 1.00 0.00 C ATOM 787 O TRP A 50 18.967 -3.467 6.322 1.00 0.00 O ATOM 788 CB TRP A 50 19.121 -5.322 9.022 1.00 0.00 C ATOM 789 CG TRP A 50 18.749 -6.649 9.618 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.411 -7.789 8.945 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.662 -6.965 11.013 1.00 0.00 C ATOM 792 NE1 TRP A 50 18.129 -8.795 9.835 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.276 -8.315 11.110 1.00 0.00 C ATOM 794 CE3 TRP A 50 18.880 -6.240 12.189 1.00 0.00 C ATOM 795 CZ2 TRP A 50 18.101 -8.952 12.335 1.00 0.00 C ATOM 796 CZ3 TRP A 50 18.704 -6.873 13.405 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.319 -8.218 13.470 1.00 0.00 C ATOM 0 H TRP A 50 21.239 -6.473 8.438 1.00 0.00 H new ATOM 0 HA TRP A 50 18.901 -5.935 6.975 1.00 0.00 H new ATOM 0 HB2 TRP A 50 19.885 -4.856 9.645 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.250 -4.668 9.044 1.00 0.00 H new ATOM 0 HD1 TRP A 50 18.372 -7.885 7.870 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.855 -9.746 9.588 1.00 0.00 H new ATOM 0 HE3 TRP A 50 19.181 -5.204 12.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.804 -9.989 12.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 18.866 -6.322 14.319 1.00 0.00 H new ATOM 0 HH2 TRP A 50 18.191 -8.686 14.435 1.00 0.00 H new ATOM 808 N VAL A 51 20.992 -3.420 7.325 1.00 0.00 N ATOM 809 CA VAL A 51 21.336 -2.103 6.818 1.00 0.00 C ATOM 810 C VAL A 51 21.552 -2.152 5.310 1.00 0.00 C ATOM 811 O VAL A 51 20.964 -1.368 4.575 1.00 0.00 O ATOM 812 CB VAL A 51 22.597 -1.531 7.505 1.00 0.00 C ATOM 813 CG1 VAL A 51 22.925 -0.146 6.964 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.413 -1.485 9.016 1.00 0.00 C ATOM 0 H VAL A 51 21.703 -3.839 7.924 1.00 0.00 H new ATOM 0 HA VAL A 51 20.499 -1.443 7.045 1.00 0.00 H new ATOM 0 HB VAL A 51 23.434 -2.192 7.282 1.00 0.00 H new ATOM 0 HG11 VAL A 51 23.816 0.237 7.461 1.00 0.00 H new ATOM 0 HG12 VAL A 51 23.107 -0.208 5.891 1.00 0.00 H new ATOM 0 HG13 VAL A 51 22.087 0.526 7.152 1.00 0.00 H new ATOM 0 HG21 VAL A 51 23.312 -1.079 9.480 1.00 0.00 H new ATOM 0 HG22 VAL A 51 21.561 -0.850 9.260 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.234 -2.492 9.392 1.00 0.00 H new ATOM 824 N ARG A 52 22.369 -3.101 4.856 1.00 0.00 N ATOM 825 CA ARG A 52 22.672 -3.234 3.431 1.00 0.00 C ATOM 826 C ARG A 52 21.425 -3.622 2.642 1.00 0.00 C ATOM 827 O ARG A 52 21.268 -3.237 1.483 1.00 0.00 O ATOM 828 CB ARG A 52 23.783 -4.263 3.198 1.00 0.00 C ATOM 829 CG ARG A 52 24.072 -4.518 1.722 1.00 0.00 C ATOM 830 CD ARG A 52 25.177 -5.544 1.526 1.00 0.00 C ATOM 831 NE ARG A 52 26.503 -5.005 1.842 1.00 0.00 N ATOM 832 CZ ARG A 52 27.398 -5.624 2.616 1.00 0.00 C ATOM 833 NH1 ARG A 52 27.057 -6.712 3.291 1.00 0.00 N ATOM 834 NH2 ARG A 52 28.623 -5.126 2.741 1.00 0.00 N ATOM 0 H ARG A 52 22.832 -3.787 5.452 1.00 0.00 H new ATOM 0 HA ARG A 52 23.020 -2.264 3.077 1.00 0.00 H new ATOM 0 HB2 ARG A 52 24.695 -3.918 3.685 1.00 0.00 H new ATOM 0 HB3 ARG A 52 23.503 -5.203 3.674 1.00 0.00 H new ATOM 0 HG2 ARG A 52 23.164 -4.865 1.230 1.00 0.00 H new ATOM 0 HG3 ARG A 52 24.357 -3.582 1.242 1.00 0.00 H new ATOM 0 HD2 ARG A 52 24.980 -6.411 2.157 1.00 0.00 H new ATOM 0 HD3 ARG A 52 25.166 -5.893 0.493 1.00 0.00 H new ATOM 0 HE ARG A 52 26.758 -4.100 1.446 1.00 0.00 H new ATOM 0 HH11 ARG A 52 26.108 -7.079 3.220 1.00 0.00 H new ATOM 0 HH12 ARG A 52 27.743 -7.182 3.881 1.00 0.00 H new ATOM 0 HH21 ARG A 52 28.879 -4.272 2.246 1.00 0.00 H new ATOM 0 HH22 ARG A 52 29.308 -5.598 3.332 1.00 0.00 H new ATOM 848 N GLN A 53 20.537 -4.381 3.265 1.00 0.00 N ATOM 849 CA GLN A 53 19.279 -4.736 2.628 1.00 0.00 C ATOM 850 C GLN A 53 18.480 -3.478 2.326 1.00 0.00 C ATOM 851 O GLN A 53 17.902 -3.346 1.255 1.00 0.00 O ATOM 852 CB GLN A 53 18.466 -5.681 3.515 1.00 0.00 C ATOM 853 CG GLN A 53 17.299 -6.336 2.790 1.00 0.00 C ATOM 854 CD GLN A 53 17.754 -7.204 1.628 1.00 0.00 C ATOM 855 OE1 GLN A 53 18.842 -7.784 1.660 1.00 0.00 O ATOM 856 NE2 GLN A 53 16.928 -7.304 0.600 1.00 0.00 N ATOM 0 H GLN A 53 20.662 -4.760 4.203 1.00 0.00 H new ATOM 0 HA GLN A 53 19.498 -5.253 1.694 1.00 0.00 H new ATOM 0 HB2 GLN A 53 19.124 -6.458 3.905 1.00 0.00 H new ATOM 0 HB3 GLN A 53 18.086 -5.126 4.372 1.00 0.00 H new ATOM 0 HG2 GLN A 53 16.732 -6.944 3.495 1.00 0.00 H new ATOM 0 HG3 GLN A 53 16.624 -5.564 2.421 1.00 0.00 H new ATOM 0 HE21 GLN A 53 16.037 -6.808 0.612 1.00 0.00 H new ATOM 0 HE22 GLN A 53 17.182 -7.877 -0.205 1.00 0.00 H new ATOM 865 N HIS A 54 18.472 -2.541 3.272 1.00 0.00 N ATOM 866 CA HIS A 54 17.804 -1.259 3.065 1.00 0.00 C ATOM 867 C HIS A 54 18.647 -0.348 2.177 1.00 0.00 C ATOM 868 O HIS A 54 18.125 0.530 1.492 1.00 0.00 O ATOM 869 CB HIS A 54 17.506 -0.576 4.400 1.00 0.00 C ATOM 870 CG HIS A 54 16.284 -1.111 5.073 1.00 0.00 C ATOM 871 ND1 HIS A 54 16.310 -2.141 5.992 1.00 0.00 N ATOM 872 CD2 HIS A 54 14.986 -0.742 4.962 1.00 0.00 C ATOM 873 CE1 HIS A 54 15.078 -2.384 6.409 1.00 0.00 C ATOM 874 NE2 HIS A 54 14.262 -1.548 5.799 1.00 0.00 N ATOM 0 H HIS A 54 18.918 -2.645 4.184 1.00 0.00 H new ATOM 0 HA HIS A 54 16.857 -1.452 2.562 1.00 0.00 H new ATOM 0 HB2 HIS A 54 18.362 -0.699 5.063 1.00 0.00 H new ATOM 0 HB3 HIS A 54 17.383 0.494 4.234 1.00 0.00 H new ATOM 0 HD1 HIS A 54 17.147 -2.636 6.301 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.595 0.042 4.331 1.00 0.00 H new ATOM 0 HE1 HIS A 54 14.790 -3.138 7.126 1.00 0.00 H new ATOM 883 N GLU A 55 19.952 -0.581 2.197 1.00 0.00 N ATOM 884 CA GLU A 55 20.897 0.138 1.353 1.00 0.00 C ATOM 885 C GLU A 55 20.572 -0.120 -0.120 1.00 0.00 C ATOM 886 O GLU A 55 20.783 0.734 -0.979 1.00 0.00 O ATOM 887 CB GLU A 55 22.313 -0.330 1.701 1.00 0.00 C ATOM 888 CG GLU A 55 23.425 0.633 1.335 1.00 0.00 C ATOM 889 CD GLU A 55 24.746 0.219 1.956 1.00 0.00 C ATOM 890 OE1 GLU A 55 24.831 0.168 3.205 1.00 0.00 O ATOM 891 OE2 GLU A 55 25.704 -0.066 1.212 1.00 0.00 O ATOM 0 H GLU A 55 20.387 -1.277 2.802 1.00 0.00 H new ATOM 0 HA GLU A 55 20.826 1.212 1.526 1.00 0.00 H new ATOM 0 HB2 GLU A 55 22.360 -0.523 2.773 1.00 0.00 H new ATOM 0 HB3 GLU A 55 22.497 -1.279 1.198 1.00 0.00 H new ATOM 0 HG2 GLU A 55 23.529 0.675 0.251 1.00 0.00 H new ATOM 0 HG3 GLU A 55 23.163 1.637 1.670 1.00 0.00 H new