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= 1.6 USER MOD Set 1.2: A 46 THR OG1 : rot 86:sc= 1.26 USER MOD Set 2.1: A 23 GLN : amide:sc= 0.0124 K(o=-0.85,f=-3.9!) USER MOD Set 2.2: A 29 GLN : amide:sc= -0.859 K(o=-0.85,f=-1.4) USER MOD Set 3.1: A 13 GLN : amide:sc= 0.845 K(o=1.8,f=0.41) USER MOD Set 3.2: A 54 HIS : no HD1:sc= 0.924 K(o=1.8,f=-7.1!) USER MOD Single : A 18 MET CE :methyl 158:sc= -0.127 (180deg=-0.826) USER MOD Single : A 22 SER OG : rot -9:sc= 0.795 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 -56:sc= 0.0729 USER MOD Single : A 34 CYS SG : rot -70:sc= 1.24 USER MOD Single : A 35 SER OG : rot -23:sc= 0.0974 USER MOD Single : A 39 LYS NZ :NH3+ -132:sc= 0.95 (180deg=-0.12) USER MOD Single : A 42 CYS SG : rot -169:sc= 0.0689 USER MOD Single : A 53 GLN : amide:sc=-0.00745 K(o=-0.0074,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.149 -4.615 12.704 1.00 0.00 N ATOM 154 CA GLU A 10 9.120 -3.928 13.995 1.00 0.00 C ATOM 155 C GLU A 10 10.532 -3.804 14.578 1.00 0.00 C ATOM 156 O GLU A 10 11.027 -2.697 14.819 1.00 0.00 O ATOM 157 CB GLU A 10 8.216 -4.698 14.965 1.00 0.00 C ATOM 158 CG GLU A 10 8.044 -4.033 16.323 1.00 0.00 C ATOM 159 CD GLU A 10 7.365 -2.683 16.229 1.00 0.00 C ATOM 160 OE1 GLU A 10 6.170 -2.639 15.877 1.00 0.00 O ATOM 161 OE2 GLU A 10 8.018 -1.661 16.519 1.00 0.00 O ATOM 0 HA GLU A 10 8.724 -2.923 13.848 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.234 -4.822 14.507 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.628 -5.696 15.112 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.459 -4.685 16.971 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.021 -3.912 16.791 1.00 0.00 H new ATOM 168 N VAL A 11 11.180 -4.944 14.779 1.00 0.00 N ATOM 169 CA VAL A 11 12.517 -4.975 15.357 1.00 0.00 C ATOM 170 C VAL A 11 13.542 -4.426 14.374 1.00 0.00 C ATOM 171 O VAL A 11 14.392 -3.613 14.737 1.00 0.00 O ATOM 172 CB VAL A 11 12.925 -6.406 15.772 1.00 0.00 C ATOM 173 CG1 VAL A 11 14.292 -6.410 16.441 1.00 0.00 C ATOM 174 CG2 VAL A 11 11.879 -7.018 16.688 1.00 0.00 C ATOM 0 H VAL A 11 10.800 -5.862 14.549 1.00 0.00 H new ATOM 0 HA VAL A 11 12.494 -4.348 16.248 1.00 0.00 H new ATOM 0 HB VAL A 11 12.989 -7.014 14.869 1.00 0.00 H new ATOM 0 HG11 VAL A 11 14.556 -7.429 16.724 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.038 -6.021 15.748 1.00 0.00 H new ATOM 0 HG13 VAL A 11 14.263 -5.783 17.332 1.00 0.00 H new ATOM 0 HG21 VAL A 11 12.186 -8.026 16.968 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.778 -6.407 17.585 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.921 -7.061 16.169 1.00 0.00 H new ATOM 184 N ARG A 12 13.435 -4.851 13.121 1.00 0.00 N ATOM 185 CA ARG A 12 14.404 -4.479 12.098 1.00 0.00 C ATOM 186 C ARG A 12 14.424 -2.969 11.849 1.00 0.00 C ATOM 187 O ARG A 12 15.497 -2.371 11.749 1.00 0.00 O ATOM 188 CB ARG A 12 14.126 -5.254 10.807 1.00 0.00 C ATOM 189 CG ARG A 12 15.023 -4.865 9.642 1.00 0.00 C ATOM 190 CD ARG A 12 15.183 -6.009 8.650 1.00 0.00 C ATOM 191 NE ARG A 12 13.921 -6.703 8.386 1.00 0.00 N ATOM 192 CZ ARG A 12 13.477 -7.018 7.169 1.00 0.00 C ATOM 193 NH1 ARG A 12 14.148 -6.632 6.087 1.00 0.00 N ATOM 194 NH2 ARG A 12 12.352 -7.711 7.037 1.00 0.00 N ATOM 0 H ARG A 12 12.684 -5.456 12.788 1.00 0.00 H new ATOM 0 HA ARG A 12 15.397 -4.747 12.460 1.00 0.00 H new ATOM 0 HB2 ARG A 12 14.245 -6.320 11.003 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.086 -5.097 10.519 1.00 0.00 H new ATOM 0 HG2 ARG A 12 14.603 -3.998 9.133 1.00 0.00 H new ATOM 0 HG3 ARG A 12 16.002 -4.570 10.019 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.583 -5.620 7.713 1.00 0.00 H new ATOM 0 HD3 ARG A 12 15.912 -6.721 9.036 1.00 0.00 H new ATOM 0 HE ARG A 12 13.344 -6.963 9.186 1.00 0.00 H new ATOM 0 HH11 ARG A 12 15.008 -6.092 6.186 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.803 -6.876 5.159 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.831 -8.000 7.865 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.009 -7.954 6.108 1.00 0.00 H new ATOM 208 N GLN A 13 13.251 -2.347 11.769 1.00 0.00 N ATOM 209 CA GLN A 13 13.181 -0.901 11.586 1.00 0.00 C ATOM 210 C GLN A 13 13.806 -0.185 12.776 1.00 0.00 C ATOM 211 O GLN A 13 14.665 0.678 12.600 1.00 0.00 O ATOM 212 CB GLN A 13 11.738 -0.423 11.391 1.00 0.00 C ATOM 213 CG GLN A 13 11.148 -0.733 10.021 1.00 0.00 C ATOM 214 CD GLN A 13 11.914 -0.081 8.885 1.00 0.00 C ATOM 215 OE1 GLN A 13 12.550 0.961 9.060 1.00 0.00 O ATOM 216 NE2 GLN A 13 11.832 -0.670 7.701 1.00 0.00 N ATOM 0 H GLN A 13 12.346 -2.815 11.827 1.00 0.00 H new ATOM 0 HA GLN A 13 13.741 -0.659 10.683 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.110 -0.882 12.155 1.00 0.00 H new ATOM 0 HB3 GLN A 13 11.701 0.654 11.553 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.137 -1.813 9.872 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.112 -0.397 9.993 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.296 -1.531 7.596 1.00 0.00 H new ATOM 0 HE22 GLN A 13 12.305 -0.262 6.895 1.00 0.00 H new ATOM 225 N ARG A 14 13.390 -0.557 13.988 1.00 0.00 N ATOM 226 CA ARG A 14 13.926 0.066 15.197 1.00 0.00 C ATOM 227 C ARG A 14 15.445 -0.070 15.253 1.00 0.00 C ATOM 228 O ARG A 14 16.153 0.900 15.524 1.00 0.00 O ATOM 229 CB ARG A 14 13.312 -0.548 16.460 1.00 0.00 C ATOM 230 CG ARG A 14 13.886 0.040 17.743 1.00 0.00 C ATOM 231 CD ARG A 14 13.361 -0.660 18.986 1.00 0.00 C ATOM 232 NE ARG A 14 11.933 -0.430 19.197 1.00 0.00 N ATOM 233 CZ ARG A 14 11.445 0.386 20.133 1.00 0.00 C ATOM 234 NH1 ARG A 14 12.268 1.111 20.883 1.00 0.00 N ATOM 235 NH2 ARG A 14 10.133 0.492 20.311 1.00 0.00 N ATOM 0 H ARG A 14 12.690 -1.280 14.157 1.00 0.00 H new ATOM 0 HA ARG A 14 13.663 1.123 15.158 1.00 0.00 H new ATOM 0 HB2 ARG A 14 12.233 -0.393 16.446 1.00 0.00 H new ATOM 0 HB3 ARG A 14 13.479 -1.625 16.453 1.00 0.00 H new ATOM 0 HG2 ARG A 14 14.973 -0.034 17.719 1.00 0.00 H new ATOM 0 HG3 ARG A 14 13.640 1.101 17.795 1.00 0.00 H new ATOM 0 HD2 ARG A 14 13.544 -1.731 18.901 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.915 -0.310 19.857 1.00 0.00 H new ATOM 0 HE ARG A 14 11.272 -0.921 18.595 1.00 0.00 H new ATOM 0 HH11 ARG A 14 13.276 1.045 20.744 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.891 1.734 21.598 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.494 -0.052 19.731 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.764 1.117 21.028 1.00 0.00 H new ATOM 249 N ALA A 15 15.932 -1.276 14.984 1.00 0.00 N ATOM 250 CA ALA A 15 17.357 -1.561 15.039 1.00 0.00 C ATOM 251 C ALA A 15 18.141 -0.667 14.089 1.00 0.00 C ATOM 252 O ALA A 15 19.014 0.090 14.514 1.00 0.00 O ATOM 253 CB ALA A 15 17.613 -3.029 14.720 1.00 0.00 C ATOM 0 H ALA A 15 15.355 -2.076 14.724 1.00 0.00 H new ATOM 0 HA ALA A 15 17.702 -1.352 16.052 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.683 -3.230 14.764 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.096 -3.655 15.447 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.243 -3.254 13.720 1.00 0.00 H new ATOM 259 N VAL A 16 17.801 -0.731 12.810 1.00 0.00 N ATOM 260 CA VAL A 16 18.544 -0.012 11.785 1.00 0.00 C ATOM 261 C VAL A 16 18.468 1.499 11.986 1.00 0.00 C ATOM 262 O VAL A 16 19.475 2.192 11.869 1.00 0.00 O ATOM 263 CB VAL A 16 18.053 -0.361 10.366 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.884 0.370 9.323 1.00 0.00 C ATOM 265 CG2 VAL A 16 18.107 -1.862 10.131 1.00 0.00 C ATOM 0 H VAL A 16 17.014 -1.275 12.457 1.00 0.00 H new ATOM 0 HA VAL A 16 19.582 -0.331 11.885 1.00 0.00 H new ATOM 0 HB VAL A 16 17.016 -0.038 10.274 1.00 0.00 H new ATOM 0 HG11 VAL A 16 18.525 0.113 8.326 1.00 0.00 H new ATOM 0 HG12 VAL A 16 18.794 1.446 9.475 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.929 0.076 9.419 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.756 -2.085 9.124 1.00 0.00 H new ATOM 0 HG22 VAL A 16 19.133 -2.211 10.244 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.470 -2.367 10.857 1.00 0.00 H new ATOM 275 N ARG A 17 17.285 2.011 12.304 1.00 0.00 N ATOM 276 CA ARG A 17 17.118 3.451 12.473 1.00 0.00 C ATOM 277 C ARG A 17 17.930 3.953 13.663 1.00 0.00 C ATOM 278 O ARG A 17 18.417 5.084 13.663 1.00 0.00 O ATOM 279 CB ARG A 17 15.644 3.823 12.639 1.00 0.00 C ATOM 280 CG ARG A 17 14.781 3.438 11.446 1.00 0.00 C ATOM 281 CD ARG A 17 13.374 3.993 11.570 1.00 0.00 C ATOM 282 NE ARG A 17 13.325 5.422 11.267 1.00 0.00 N ATOM 283 CZ ARG A 17 12.538 6.298 11.888 1.00 0.00 C ATOM 284 NH1 ARG A 17 11.776 5.914 12.904 1.00 0.00 N ATOM 285 NH2 ARG A 17 12.530 7.562 11.491 1.00 0.00 N ATOM 0 H ARG A 17 16.438 1.461 12.448 1.00 0.00 H new ATOM 0 HA ARG A 17 17.489 3.935 11.570 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.253 3.335 13.532 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.565 4.898 12.802 1.00 0.00 H new ATOM 0 HG2 ARG A 17 15.240 3.810 10.530 1.00 0.00 H new ATOM 0 HG3 ARG A 17 14.738 2.352 11.363 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.710 3.455 10.893 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.004 3.823 12.581 1.00 0.00 H new ATOM 0 HE ARG A 17 13.936 5.772 10.529 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.791 4.942 13.214 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.175 6.590 13.375 1.00 0.00 H new ATOM 0 HH21 ARG A 17 13.124 7.857 10.716 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.930 8.240 11.961 1.00 0.00 H new ATOM 299 N MET A 18 18.081 3.103 14.671 1.00 0.00 N ATOM 300 CA MET A 18 18.908 3.426 15.823 1.00 0.00 C ATOM 301 C MET A 18 20.382 3.385 15.434 1.00 0.00 C ATOM 302 O MET A 18 21.175 4.219 15.874 1.00 0.00 O ATOM 303 CB MET A 18 18.625 2.455 16.970 1.00 0.00 C ATOM 304 CG MET A 18 19.470 2.706 18.207 1.00 0.00 C ATOM 305 SD MET A 18 18.947 1.710 19.620 1.00 0.00 S ATOM 306 CE MET A 18 19.076 0.054 18.947 1.00 0.00 C ATOM 0 H MET A 18 17.640 2.184 14.712 1.00 0.00 H new ATOM 0 HA MET A 18 18.665 4.433 16.162 1.00 0.00 H new ATOM 0 HB2 MET A 18 17.571 2.524 17.241 1.00 0.00 H new ATOM 0 HB3 MET A 18 18.799 1.436 16.623 1.00 0.00 H new ATOM 0 HG2 MET A 18 20.514 2.488 17.980 1.00 0.00 H new ATOM 0 HG3 MET A 18 19.415 3.762 18.472 1.00 0.00 H new ATOM 0 HE1 MET A 18 19.172 -0.663 19.762 1.00 0.00 H new ATOM 0 HE2 MET A 18 18.182 -0.174 18.367 1.00 0.00 H new ATOM 0 HE3 MET A 18 19.953 -0.009 18.302 1.00 0.00 H new ATOM 316 N VAL A 19 20.742 2.421 14.593 1.00 0.00 N ATOM 317 CA VAL A 19 22.100 2.330 14.076 1.00 0.00 C ATOM 318 C VAL A 19 22.431 3.562 13.241 1.00 0.00 C ATOM 319 O VAL A 19 23.496 4.148 13.391 1.00 0.00 O ATOM 320 CB VAL A 19 22.312 1.062 13.217 1.00 0.00 C ATOM 321 CG1 VAL A 19 23.720 1.026 12.640 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.046 -0.192 14.031 1.00 0.00 C ATOM 0 H VAL A 19 20.112 1.693 14.256 1.00 0.00 H new ATOM 0 HA VAL A 19 22.766 2.272 14.937 1.00 0.00 H new ATOM 0 HB VAL A 19 21.602 1.096 12.391 1.00 0.00 H new ATOM 0 HG11 VAL A 19 23.844 0.125 12.040 1.00 0.00 H new ATOM 0 HG12 VAL A 19 23.879 1.904 12.014 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.446 1.024 13.453 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.201 -1.071 13.406 1.00 0.00 H new ATOM 0 HG22 VAL A 19 22.728 -0.226 14.881 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.017 -0.180 14.392 1.00 0.00 H new ATOM 332 N LEU A 20 21.500 3.954 12.377 1.00 0.00 N ATOM 333 CA LEU A 20 21.677 5.128 11.521 1.00 0.00 C ATOM 334 C LEU A 20 21.800 6.401 12.354 1.00 0.00 C ATOM 335 O LEU A 20 22.558 7.309 12.008 1.00 0.00 O ATOM 336 CB LEU A 20 20.508 5.256 10.541 1.00 0.00 C ATOM 337 CG LEU A 20 20.341 4.087 9.566 1.00 0.00 C ATOM 338 CD1 LEU A 20 19.117 4.298 8.693 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.586 3.918 8.708 1.00 0.00 C ATOM 0 H LEU A 20 20.609 3.474 12.249 1.00 0.00 H new ATOM 0 HA LEU A 20 22.601 4.995 10.958 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.586 5.365 11.113 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.637 6.172 9.965 1.00 0.00 H new ATOM 0 HG LEU A 20 20.201 3.174 10.145 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.012 3.459 8.005 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.229 4.366 9.322 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.230 5.221 8.124 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.445 3.082 8.023 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.761 4.830 8.137 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.445 3.721 9.349 1.00 0.00 H new ATOM 351 N GLU A 21 21.051 6.455 13.449 1.00 0.00 N ATOM 352 CA GLU A 21 21.103 7.582 14.371 1.00 0.00 C ATOM 353 C GLU A 21 22.535 7.785 14.860 1.00 0.00 C ATOM 354 O GLU A 21 23.135 8.843 14.652 1.00 0.00 O ATOM 355 CB GLU A 21 20.148 7.322 15.549 1.00 0.00 C ATOM 356 CG GLU A 21 19.900 8.522 16.460 1.00 0.00 C ATOM 357 CD GLU A 21 21.095 8.887 17.321 1.00 0.00 C ATOM 358 OE1 GLU A 21 21.647 7.989 17.993 1.00 0.00 O ATOM 359 OE2 GLU A 21 21.487 10.074 17.318 1.00 0.00 O ATOM 0 H GLU A 21 20.394 5.723 13.721 1.00 0.00 H new ATOM 0 HA GLU A 21 20.786 8.492 13.862 1.00 0.00 H new ATOM 0 HB2 GLU A 21 19.191 6.983 15.152 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.551 6.507 16.150 1.00 0.00 H new ATOM 0 HG2 GLU A 21 19.627 9.382 15.848 1.00 0.00 H new ATOM 0 HG3 GLU A 21 19.049 8.307 17.106 1.00 0.00 H new ATOM 366 N SER A 22 23.093 6.753 15.471 1.00 0.00 N ATOM 367 CA SER A 22 24.433 6.836 16.027 1.00 0.00 C ATOM 368 C SER A 22 25.500 6.674 14.938 1.00 0.00 C ATOM 369 O SER A 22 26.691 6.879 15.185 1.00 0.00 O ATOM 370 CB SER A 22 24.599 5.781 17.119 1.00 0.00 C ATOM 371 OG SER A 22 23.579 5.907 18.099 1.00 0.00 O ATOM 0 H SER A 22 22.639 5.848 15.594 1.00 0.00 H new ATOM 0 HA SER A 22 24.569 7.825 16.465 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.565 4.785 16.677 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.577 5.888 17.589 1.00 0.00 H new ATOM 0 HG SER A 22 23.077 6.735 17.945 1.00 0.00 H new ATOM 377 N GLN A 23 25.069 6.307 13.734 1.00 0.00 N ATOM 378 CA GLN A 23 25.961 6.254 12.577 1.00 0.00 C ATOM 379 C GLN A 23 26.383 7.665 12.203 1.00 0.00 C ATOM 380 O GLN A 23 27.522 7.903 11.810 1.00 0.00 O ATOM 381 CB GLN A 23 25.273 5.583 11.381 1.00 0.00 C ATOM 382 CG GLN A 23 26.152 5.466 10.144 1.00 0.00 C ATOM 383 CD GLN A 23 25.405 4.915 8.944 1.00 0.00 C ATOM 384 OE1 GLN A 23 25.353 3.704 8.729 1.00 0.00 O ATOM 385 NE2 GLN A 23 24.825 5.802 8.147 1.00 0.00 N ATOM 0 H GLN A 23 24.105 6.041 13.533 1.00 0.00 H new ATOM 0 HA GLN A 23 26.838 5.662 12.840 1.00 0.00 H new ATOM 0 HB2 GLN A 23 24.945 4.586 11.676 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.378 6.150 11.125 1.00 0.00 H new ATOM 0 HG2 GLN A 23 26.555 6.448 9.896 1.00 0.00 H new ATOM 0 HG3 GLN A 23 27.001 4.819 10.366 1.00 0.00 H new ATOM 0 HE21 GLN A 23 24.890 6.798 8.359 1.00 0.00 H new ATOM 0 HE22 GLN A 23 24.313 5.489 7.322 1.00 0.00 H new ATOM 394 N GLY A 24 25.444 8.597 12.333 1.00 0.00 N ATOM 395 CA GLY A 24 25.749 9.996 12.103 1.00 0.00 C ATOM 396 C GLY A 24 26.617 10.567 13.204 1.00 0.00 C ATOM 397 O GLY A 24 27.367 11.519 12.988 1.00 0.00 O ATOM 0 H GLY A 24 24.476 8.407 12.594 1.00 0.00 H new ATOM 0 HA2 GLY A 24 26.257 10.105 11.145 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.822 10.565 12.038 1.00 0.00 H new ATOM 401 N GLU A 25 26.510 9.978 14.390 1.00 0.00 N ATOM 402 CA GLU A 25 27.327 10.378 15.527 1.00 0.00 C ATOM 403 C GLU A 25 28.779 9.955 15.320 1.00 0.00 C ATOM 404 O GLU A 25 29.702 10.754 15.484 1.00 0.00 O ATOM 405 CB GLU A 25 26.793 9.750 16.817 1.00 0.00 C ATOM 406 CG GLU A 25 25.385 10.185 17.188 1.00 0.00 C ATOM 407 CD GLU A 25 25.293 11.664 17.499 1.00 0.00 C ATOM 408 OE1 GLU A 25 25.927 12.110 18.477 1.00 0.00 O ATOM 409 OE2 GLU A 25 24.558 12.380 16.790 1.00 0.00 O ATOM 0 H GLU A 25 25.860 9.217 14.588 1.00 0.00 H new ATOM 0 HA GLU A 25 27.280 11.464 15.610 1.00 0.00 H new ATOM 0 HB2 GLU A 25 26.810 8.665 16.713 1.00 0.00 H new ATOM 0 HB3 GLU A 25 27.466 10.002 17.636 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.708 9.948 16.368 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.049 9.614 18.054 1.00 0.00 H new ATOM 416 N TYR A 26 28.974 8.693 14.960 1.00 0.00 N ATOM 417 CA TYR A 26 30.312 8.149 14.777 1.00 0.00 C ATOM 418 C TYR A 26 30.844 8.412 13.379 1.00 0.00 C ATOM 419 O TYR A 26 30.101 8.788 12.473 1.00 0.00 O ATOM 420 CB TYR A 26 30.324 6.647 15.055 1.00 0.00 C ATOM 421 CG TYR A 26 30.454 6.315 16.521 1.00 0.00 C ATOM 422 CD1 TYR A 26 31.705 6.265 17.119 1.00 0.00 C ATOM 423 CD2 TYR A 26 29.337 6.063 17.307 1.00 0.00 C ATOM 424 CE1 TYR A 26 31.841 5.969 18.460 1.00 0.00 C ATOM 425 CE2 TYR A 26 29.465 5.768 18.650 1.00 0.00 C ATOM 426 CZ TYR A 26 30.719 5.724 19.223 1.00 0.00 C ATOM 427 OH TYR A 26 30.852 5.432 20.561 1.00 0.00 O ATOM 0 H TYR A 26 28.221 8.027 14.789 1.00 0.00 H new ATOM 0 HA TYR A 26 30.963 8.656 15.489 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.405 6.205 14.669 1.00 0.00 H new ATOM 0 HB3 TYR A 26 31.150 6.190 14.511 1.00 0.00 H new ATOM 0 HD1 TYR A 26 32.586 6.461 16.526 1.00 0.00 H new ATOM 0 HD2 TYR A 26 28.354 6.098 16.861 1.00 0.00 H new ATOM 0 HE1 TYR A 26 32.822 5.929 18.910 1.00 0.00 H new ATOM 0 HE2 TYR A 26 28.588 5.573 19.249 1.00 0.00 H new ATOM 0 HH TYR A 26 29.966 5.287 20.954 1.00 0.00 H new ATOM 437 N ASP A 27 32.142 8.224 13.219 1.00 0.00 N ATOM 438 CA ASP A 27 32.777 8.368 11.924 1.00 0.00 C ATOM 439 C ASP A 27 32.620 7.095 11.105 1.00 0.00 C ATOM 440 O ASP A 27 32.112 7.120 9.983 1.00 0.00 O ATOM 441 CB ASP A 27 34.259 8.683 12.097 1.00 0.00 C ATOM 442 CG ASP A 27 34.992 8.723 10.775 1.00 0.00 C ATOM 443 OD1 ASP A 27 34.948 9.774 10.101 1.00 0.00 O ATOM 444 OD2 ASP A 27 35.604 7.702 10.395 1.00 0.00 O ATOM 0 H ASP A 27 32.778 7.970 13.975 1.00 0.00 H new ATOM 0 HA ASP A 27 32.292 9.189 11.396 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.368 9.644 12.600 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.716 7.932 12.741 1.00 0.00 H new ATOM 449 N SER A 28 33.057 5.986 11.681 1.00 0.00 N ATOM 450 CA SER A 28 33.042 4.706 10.994 1.00 0.00 C ATOM 451 C SER A 28 31.810 3.893 11.388 1.00 0.00 C ATOM 452 O SER A 28 31.489 3.767 12.571 1.00 0.00 O ATOM 453 CB SER A 28 34.320 3.943 11.325 1.00 0.00 C ATOM 454 OG SER A 28 35.462 4.749 11.083 1.00 0.00 O ATOM 0 H SER A 28 33.429 5.948 12.630 1.00 0.00 H new ATOM 0 HA SER A 28 32.994 4.878 9.919 1.00 0.00 H new ATOM 0 HB2 SER A 28 34.303 3.631 12.369 1.00 0.00 H new ATOM 0 HB3 SER A 28 34.374 3.036 10.723 1.00 0.00 H new ATOM 0 HG SER A 28 36.272 4.243 11.303 1.00 0.00 H new ATOM 460 N GLN A 29 31.142 3.340 10.385 1.00 0.00 N ATOM 461 CA GLN A 29 29.887 2.617 10.575 1.00 0.00 C ATOM 462 C GLN A 29 30.064 1.404 11.489 1.00 0.00 C ATOM 463 O GLN A 29 29.244 1.160 12.378 1.00 0.00 O ATOM 464 CB GLN A 29 29.354 2.159 9.219 1.00 0.00 C ATOM 465 CG GLN A 29 27.931 1.635 9.262 1.00 0.00 C ATOM 466 CD GLN A 29 27.502 1.027 7.945 1.00 0.00 C ATOM 467 OE1 GLN A 29 28.312 0.454 7.219 1.00 0.00 O ATOM 468 NE2 GLN A 29 26.231 1.162 7.618 1.00 0.00 N ATOM 0 H GLN A 29 31.453 3.379 9.414 1.00 0.00 H new ATOM 0 HA GLN A 29 29.178 3.295 11.051 1.00 0.00 H new ATOM 0 HB2 GLN A 29 29.402 2.994 8.520 1.00 0.00 H new ATOM 0 HB3 GLN A 29 30.006 1.378 8.828 1.00 0.00 H new ATOM 0 HG2 GLN A 29 27.846 0.887 10.050 1.00 0.00 H new ATOM 0 HG3 GLN A 29 27.254 2.449 9.521 1.00 0.00 H new ATOM 0 HE21 GLN A 29 25.591 1.644 8.249 1.00 0.00 H new ATOM 0 HE22 GLN A 29 25.889 0.784 6.735 1.00 0.00 H new ATOM 477 N TRP A 30 31.140 0.649 11.269 1.00 0.00 N ATOM 478 CA TRP A 30 31.390 -0.575 12.030 1.00 0.00 C ATOM 479 C TRP A 30 31.495 -0.287 13.528 1.00 0.00 C ATOM 480 O TRP A 30 31.164 -1.140 14.355 1.00 0.00 O ATOM 481 CB TRP A 30 32.664 -1.284 11.537 1.00 0.00 C ATOM 482 CG TRP A 30 33.938 -0.546 11.840 1.00 0.00 C ATOM 483 CD1 TRP A 30 34.514 0.445 11.098 1.00 0.00 C ATOM 484 CD2 TRP A 30 34.799 -0.754 12.967 1.00 0.00 C ATOM 485 NE1 TRP A 30 35.672 0.873 11.701 1.00 0.00 N ATOM 486 CE2 TRP A 30 35.870 0.149 12.845 1.00 0.00 C ATOM 487 CE3 TRP A 30 34.767 -1.617 14.068 1.00 0.00 C ATOM 488 CZ2 TRP A 30 36.896 0.219 13.782 1.00 0.00 C ATOM 489 CZ3 TRP A 30 35.790 -1.548 14.995 1.00 0.00 C ATOM 490 CH2 TRP A 30 36.841 -0.637 14.846 1.00 0.00 C ATOM 0 H TRP A 30 31.852 0.863 10.571 1.00 0.00 H new ATOM 0 HA TRP A 30 30.539 -1.237 11.867 1.00 0.00 H new ATOM 0 HB2 TRP A 30 32.714 -2.274 11.991 1.00 0.00 H new ATOM 0 HB3 TRP A 30 32.590 -1.431 10.459 1.00 0.00 H new ATOM 0 HD1 TRP A 30 34.117 0.835 10.172 1.00 0.00 H new ATOM 0 HE1 TRP A 30 36.284 1.610 11.353 1.00 0.00 H new ATOM 0 HE3 TRP A 30 33.959 -2.323 14.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 37.707 0.924 13.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 35.778 -2.209 15.849 1.00 0.00 H new ATOM 0 HH2 TRP A 30 37.626 -0.609 15.588 1.00 0.00 H new ATOM 501 N ALA A 31 31.930 0.922 13.869 1.00 0.00 N ATOM 502 CA ALA A 31 32.114 1.312 15.262 1.00 0.00 C ATOM 503 C ALA A 31 30.773 1.411 15.978 1.00 0.00 C ATOM 504 O ALA A 31 30.675 1.151 17.178 1.00 0.00 O ATOM 505 CB ALA A 31 32.867 2.631 15.344 1.00 0.00 C ATOM 0 H ALA A 31 32.163 1.652 13.195 1.00 0.00 H new ATOM 0 HA ALA A 31 32.705 0.544 15.761 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.998 2.911 16.389 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.844 2.522 14.873 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.300 3.406 14.829 1.00 0.00 H new ATOM 511 N THR A 32 29.742 1.778 15.235 1.00 0.00 N ATOM 512 CA THR A 32 28.399 1.867 15.784 1.00 0.00 C ATOM 513 C THR A 32 27.756 0.482 15.853 1.00 0.00 C ATOM 514 O THR A 32 27.159 0.102 16.863 1.00 0.00 O ATOM 515 CB THR A 32 27.521 2.791 14.919 1.00 0.00 C ATOM 516 OG1 THR A 32 28.197 4.034 14.693 1.00 0.00 O ATOM 517 CG2 THR A 32 26.180 3.053 15.585 1.00 0.00 C ATOM 0 H THR A 32 29.810 2.020 14.246 1.00 0.00 H new ATOM 0 HA THR A 32 28.474 2.280 16.790 1.00 0.00 H new ATOM 0 HB THR A 32 27.340 2.293 13.966 1.00 0.00 H new ATOM 0 HG1 THR A 32 28.429 4.441 15.554 1.00 0.00 H new ATOM 0 HG21 THR A 32 25.581 3.708 14.952 1.00 0.00 H new ATOM 0 HG22 THR A 32 25.655 2.109 15.730 1.00 0.00 H new ATOM 0 HG23 THR A 32 26.341 3.530 16.552 1.00 0.00 H new ATOM 525 N ILE A 33 27.919 -0.274 14.776 1.00 0.00 N ATOM 526 CA ILE A 33 27.289 -1.581 14.631 1.00 0.00 C ATOM 527 C ILE A 33 27.735 -2.560 15.719 1.00 0.00 C ATOM 528 O ILE A 33 26.903 -3.229 16.338 1.00 0.00 O ATOM 529 CB ILE A 33 27.579 -2.167 13.232 1.00 0.00 C ATOM 530 CG1 ILE A 33 26.925 -1.280 12.168 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.083 -3.603 13.119 1.00 0.00 C ATOM 532 CD1 ILE A 33 27.168 -1.731 10.746 1.00 0.00 C ATOM 0 H ILE A 33 28.491 0.001 13.978 1.00 0.00 H new ATOM 0 HA ILE A 33 26.215 -1.436 14.743 1.00 0.00 H new ATOM 0 HB ILE A 33 28.657 -2.185 13.075 1.00 0.00 H new ATOM 0 HG12 ILE A 33 25.850 -1.249 12.348 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.297 -0.262 12.282 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.302 -3.986 12.122 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.584 -4.221 13.864 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.007 -3.631 13.290 1.00 0.00 H new ATOM 0 HD11 ILE A 33 26.670 -1.048 10.058 1.00 0.00 H new ATOM 0 HD12 ILE A 33 28.239 -1.734 10.543 1.00 0.00 H new ATOM 0 HD13 ILE A 33 26.770 -2.737 10.610 1.00 0.00 H new ATOM 544 N CYS A 34 29.036 -2.618 15.982 1.00 0.00 N ATOM 545 CA CYS A 34 29.570 -3.568 16.959 1.00 0.00 C ATOM 546 C CYS A 34 29.172 -3.194 18.391 1.00 0.00 C ATOM 547 O CYS A 34 29.373 -3.970 19.325 1.00 0.00 O ATOM 548 CB CYS A 34 31.092 -3.656 16.842 1.00 0.00 C ATOM 549 SG CYS A 34 31.941 -2.074 17.041 1.00 0.00 S ATOM 0 H CYS A 34 29.737 -2.025 15.538 1.00 0.00 H new ATOM 0 HA CYS A 34 29.137 -4.543 16.737 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.464 -4.352 17.594 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.347 -4.073 15.868 1.00 0.00 H new ATOM 0 HG CYS A 34 31.704 -1.321 16.008 1.00 0.00 H new ATOM 555 N SER A 35 28.601 -2.011 18.559 1.00 0.00 N ATOM 556 CA SER A 35 28.183 -1.548 19.871 1.00 0.00 C ATOM 557 C SER A 35 26.685 -1.783 20.079 1.00 0.00 C ATOM 558 O SER A 35 26.180 -1.702 21.199 1.00 0.00 O ATOM 559 CB SER A 35 28.529 -0.060 20.029 1.00 0.00 C ATOM 560 OG SER A 35 28.190 0.422 21.321 1.00 0.00 O ATOM 0 H SER A 35 28.417 -1.354 17.801 1.00 0.00 H new ATOM 0 HA SER A 35 28.717 -2.117 20.632 1.00 0.00 H new ATOM 0 HB2 SER A 35 29.595 0.087 19.854 1.00 0.00 H new ATOM 0 HB3 SER A 35 27.999 0.520 19.273 1.00 0.00 H new ATOM 0 HG SER A 35 27.500 -0.152 21.714 1.00 0.00 H new ATOM 566 N ILE A 36 25.974 -2.091 19.003 1.00 0.00 N ATOM 567 CA ILE A 36 24.528 -2.267 19.079 1.00 0.00 C ATOM 568 C ILE A 36 24.132 -3.737 18.924 1.00 0.00 C ATOM 569 O ILE A 36 23.197 -4.207 19.578 1.00 0.00 O ATOM 570 CB ILE A 36 23.802 -1.413 18.013 1.00 0.00 C ATOM 571 CG1 ILE A 36 24.129 0.069 18.215 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.299 -1.639 18.070 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.455 0.984 17.216 1.00 0.00 C ATOM 0 H ILE A 36 26.370 -2.224 18.073 1.00 0.00 H new ATOM 0 HA ILE A 36 24.219 -1.929 20.068 1.00 0.00 H new ATOM 0 HB ILE A 36 24.152 -1.720 17.028 1.00 0.00 H new ATOM 0 HG12 ILE A 36 23.832 0.363 19.222 1.00 0.00 H new ATOM 0 HG13 ILE A 36 25.208 0.206 18.149 1.00 0.00 H new ATOM 0 HG21 ILE A 36 21.810 -1.028 17.311 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.082 -2.691 17.884 1.00 0.00 H new ATOM 0 HG23 ILE A 36 21.926 -1.360 19.056 1.00 0.00 H new ATOM 0 HD11 ILE A 36 23.734 2.017 17.423 1.00 0.00 H new ATOM 0 HD12 ILE A 36 23.771 0.717 16.207 1.00 0.00 H new ATOM 0 HD13 ILE A 36 22.373 0.877 17.297 1.00 0.00 H new ATOM 585 N ALA A 37 24.865 -4.457 18.077 1.00 0.00 N ATOM 586 CA ALA A 37 24.569 -5.863 17.785 1.00 0.00 C ATOM 587 C ALA A 37 24.451 -6.720 19.056 1.00 0.00 C ATOM 588 O ALA A 37 23.435 -7.395 19.249 1.00 0.00 O ATOM 589 CB ALA A 37 25.616 -6.441 16.835 1.00 0.00 C ATOM 0 H ALA A 37 25.674 -4.089 17.577 1.00 0.00 H new ATOM 0 HA ALA A 37 23.594 -5.891 17.299 1.00 0.00 H new ATOM 0 HB1 ALA A 37 25.382 -7.485 16.628 1.00 0.00 H new ATOM 0 HB2 ALA A 37 25.612 -5.877 15.903 1.00 0.00 H new ATOM 0 HB3 ALA A 37 26.602 -6.374 17.296 1.00 0.00 H new ATOM 595 N PRO A 38 25.459 -6.705 19.960 1.00 0.00 N ATOM 596 CA PRO A 38 25.418 -7.519 21.179 1.00 0.00 C ATOM 597 C PRO A 38 24.400 -7.006 22.195 1.00 0.00 C ATOM 598 O PRO A 38 24.068 -7.697 23.158 1.00 0.00 O ATOM 599 CB PRO A 38 26.836 -7.403 21.738 1.00 0.00 C ATOM 600 CG PRO A 38 27.338 -6.099 21.225 1.00 0.00 C ATOM 601 CD PRO A 38 26.714 -5.921 19.873 1.00 0.00 C ATOM 0 HA PRO A 38 25.112 -8.543 20.967 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.835 -7.426 22.828 1.00 0.00 H new ATOM 0 HB3 PRO A 38 27.463 -8.229 21.402 1.00 0.00 H new ATOM 0 HG2 PRO A 38 27.061 -5.284 21.893 1.00 0.00 H new ATOM 0 HG3 PRO A 38 28.426 -6.099 21.156 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.516 -4.871 19.658 1.00 0.00 H new ATOM 0 HD3 PRO A 38 27.364 -6.292 19.080 1.00 0.00 H new ATOM 609 N LYS A 39 23.903 -5.797 21.972 1.00 0.00 N ATOM 610 CA LYS A 39 22.926 -5.196 22.869 1.00 0.00 C ATOM 611 C LYS A 39 21.521 -5.690 22.538 1.00 0.00 C ATOM 612 O LYS A 39 20.704 -5.909 23.432 1.00 0.00 O ATOM 613 CB LYS A 39 22.996 -3.664 22.797 1.00 0.00 C ATOM 614 CG LYS A 39 21.843 -2.959 23.502 1.00 0.00 C ATOM 615 CD LYS A 39 22.144 -1.492 23.782 1.00 0.00 C ATOM 616 CE LYS A 39 22.671 -0.759 22.557 1.00 0.00 C ATOM 617 NZ LYS A 39 24.130 -0.488 22.667 1.00 0.00 N ATOM 0 H LYS A 39 24.161 -5.213 21.177 1.00 0.00 H new ATOM 0 HA LYS A 39 23.163 -5.499 23.889 1.00 0.00 H new ATOM 0 HB2 LYS A 39 23.936 -3.332 23.238 1.00 0.00 H new ATOM 0 HB3 LYS A 39 23.010 -3.360 21.750 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.946 -3.032 22.888 1.00 0.00 H new ATOM 0 HG3 LYS A 39 21.629 -3.469 24.441 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.237 -0.999 24.133 1.00 0.00 H new ATOM 0 HD3 LYS A 39 22.877 -1.422 24.586 1.00 0.00 H new ATOM 0 HE2 LYS A 39 22.477 -1.354 21.665 1.00 0.00 H new ATOM 0 HE3 LYS A 39 22.134 0.182 22.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 24.318 0.506 22.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 24.445 -0.674 23.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 24.648 -1.107 22.011 1.00 0.00 H new ATOM 631 N ILE A 40 21.252 -5.876 21.254 1.00 0.00 N ATOM 632 CA ILE A 40 19.953 -6.374 20.816 1.00 0.00 C ATOM 633 C ILE A 40 19.910 -7.897 20.896 1.00 0.00 C ATOM 634 O ILE A 40 19.003 -8.475 21.500 1.00 0.00 O ATOM 635 CB ILE A 40 19.631 -5.933 19.370 1.00 0.00 C ATOM 636 CG1 ILE A 40 19.657 -4.406 19.263 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.276 -6.477 18.929 1.00 0.00 C ATOM 638 CD1 ILE A 40 19.418 -3.892 17.861 1.00 0.00 C ATOM 0 H ILE A 40 21.912 -5.691 20.499 1.00 0.00 H new ATOM 0 HA ILE A 40 19.204 -5.948 21.484 1.00 0.00 H new ATOM 0 HB ILE A 40 20.394 -6.342 18.707 1.00 0.00 H new ATOM 0 HG12 ILE A 40 18.899 -3.991 19.927 1.00 0.00 H new ATOM 0 HG13 ILE A 40 20.622 -4.042 19.615 1.00 0.00 H new ATOM 0 HG21 ILE A 40 18.069 -6.155 17.908 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.290 -7.566 18.970 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.499 -6.099 19.593 1.00 0.00 H new ATOM 0 HD11 ILE A 40 19.451 -2.802 17.862 1.00 0.00 H new ATOM 0 HD12 ILE A 40 20.191 -4.277 17.196 1.00 0.00 H new ATOM 0 HD13 ILE A 40 18.440 -4.225 17.513 1.00 0.00 H new ATOM 650 N GLY A 41 20.901 -8.541 20.292 1.00 0.00 N ATOM 651 CA GLY A 41 20.948 -9.989 20.280 1.00 0.00 C ATOM 652 C GLY A 41 21.228 -10.534 18.898 1.00 0.00 C ATOM 653 O GLY A 41 20.547 -11.448 18.429 1.00 0.00 O ATOM 0 H GLY A 41 21.675 -8.084 19.809 1.00 0.00 H new ATOM 0 HA2 GLY A 41 21.720 -10.333 20.969 1.00 0.00 H new ATOM 0 HA3 GLY A 41 19.999 -10.386 20.641 1.00 0.00 H new ATOM 657 N CYS A 42 22.222 -9.962 18.241 1.00 0.00 N ATOM 658 CA CYS A 42 22.608 -10.396 16.912 1.00 0.00 C ATOM 659 C CYS A 42 24.111 -10.229 16.733 1.00 0.00 C ATOM 660 O CYS A 42 24.783 -9.645 17.585 1.00 0.00 O ATOM 661 CB CYS A 42 21.851 -9.595 15.849 1.00 0.00 C ATOM 662 SG CYS A 42 22.039 -7.802 15.994 1.00 0.00 S ATOM 0 H CYS A 42 22.779 -9.191 18.610 1.00 0.00 H new ATOM 0 HA CYS A 42 22.352 -11.449 16.794 1.00 0.00 H new ATOM 0 HB2 CYS A 42 22.195 -9.906 14.863 1.00 0.00 H new ATOM 0 HB3 CYS A 42 20.791 -9.844 15.910 1.00 0.00 H new ATOM 0 HG CYS A 42 21.196 -7.212 15.200 1.00 0.00 H new ATOM 668 N THR A 43 24.638 -10.741 15.633 1.00 0.00 N ATOM 669 CA THR A 43 26.059 -10.625 15.360 1.00 0.00 C ATOM 670 C THR A 43 26.345 -9.321 14.624 1.00 0.00 C ATOM 671 O THR A 43 25.438 -8.735 14.024 1.00 0.00 O ATOM 672 CB THR A 43 26.573 -11.814 14.518 1.00 0.00 C ATOM 673 OG1 THR A 43 26.011 -11.766 13.200 1.00 0.00 O ATOM 674 CG2 THR A 43 26.214 -13.137 15.175 1.00 0.00 C ATOM 0 H THR A 43 24.106 -11.238 14.919 1.00 0.00 H new ATOM 0 HA THR A 43 26.581 -10.632 16.317 1.00 0.00 H new ATOM 0 HB THR A 43 27.658 -11.738 14.453 1.00 0.00 H new ATOM 0 HG1 THR A 43 26.344 -12.523 12.675 1.00 0.00 H new ATOM 0 HG21 THR A 43 26.586 -13.959 14.564 1.00 0.00 H new ATOM 0 HG22 THR A 43 26.667 -13.186 16.165 1.00 0.00 H new ATOM 0 HG23 THR A 43 25.131 -13.215 15.268 1.00 0.00 H new ATOM 682 N PRO A 44 27.597 -8.835 14.669 1.00 0.00 N ATOM 683 CA PRO A 44 28.009 -7.649 13.912 1.00 0.00 C ATOM 684 C PRO A 44 27.683 -7.797 12.427 1.00 0.00 C ATOM 685 O PRO A 44 27.322 -6.831 11.758 1.00 0.00 O ATOM 686 CB PRO A 44 29.523 -7.590 14.131 1.00 0.00 C ATOM 687 CG PRO A 44 29.749 -8.307 15.415 1.00 0.00 C ATOM 688 CD PRO A 44 28.702 -9.385 15.478 1.00 0.00 C ATOM 0 HA PRO A 44 27.494 -6.745 14.238 1.00 0.00 H new ATOM 0 HB2 PRO A 44 30.060 -8.067 13.311 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.875 -6.560 14.186 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.751 -8.734 15.452 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.660 -7.627 16.262 1.00 0.00 H new ATOM 0 HD2 PRO A 44 29.069 -10.326 15.070 1.00 0.00 H new ATOM 0 HD3 PRO A 44 28.390 -9.583 16.503 1.00 0.00 H new ATOM 696 N GLU A 45 27.790 -9.027 11.936 1.00 0.00 N ATOM 697 CA GLU A 45 27.455 -9.345 10.557 1.00 0.00 C ATOM 698 C GLU A 45 25.964 -9.149 10.312 1.00 0.00 C ATOM 699 O GLU A 45 25.567 -8.450 9.380 1.00 0.00 O ATOM 700 CB GLU A 45 27.841 -10.791 10.249 1.00 0.00 C ATOM 701 CG GLU A 45 27.512 -11.225 8.831 1.00 0.00 C ATOM 702 CD GLU A 45 27.761 -12.698 8.610 1.00 0.00 C ATOM 703 OE1 GLU A 45 28.937 -13.086 8.467 1.00 0.00 O ATOM 704 OE2 GLU A 45 26.779 -13.473 8.590 1.00 0.00 O ATOM 0 H GLU A 45 28.110 -9.827 12.482 1.00 0.00 H new ATOM 0 HA GLU A 45 28.010 -8.674 9.901 1.00 0.00 H new ATOM 0 HB2 GLU A 45 28.911 -10.916 10.418 1.00 0.00 H new ATOM 0 HB3 GLU A 45 27.329 -11.451 10.949 1.00 0.00 H new ATOM 0 HG2 GLU A 45 26.467 -10.999 8.618 1.00 0.00 H new ATOM 0 HG3 GLU A 45 28.113 -10.648 8.128 1.00 0.00 H new ATOM 711 N THR A 46 25.151 -9.764 11.165 1.00 0.00 N ATOM 712 CA THR A 46 23.700 -9.704 11.038 1.00 0.00 C ATOM 713 C THR A 46 23.197 -8.261 11.030 1.00 0.00 C ATOM 714 O THR A 46 22.329 -7.902 10.234 1.00 0.00 O ATOM 715 CB THR A 46 23.016 -10.483 12.181 1.00 0.00 C ATOM 716 OG1 THR A 46 23.519 -11.826 12.221 1.00 0.00 O ATOM 717 CG2 THR A 46 21.507 -10.516 11.997 1.00 0.00 C ATOM 0 H THR A 46 25.477 -10.315 11.959 1.00 0.00 H new ATOM 0 HA THR A 46 23.442 -10.165 10.085 1.00 0.00 H new ATOM 0 HB THR A 46 23.239 -9.974 13.118 1.00 0.00 H new ATOM 0 HG1 THR A 46 24.337 -11.853 12.760 1.00 0.00 H new ATOM 0 HG21 THR A 46 21.053 -11.072 12.817 1.00 0.00 H new ATOM 0 HG22 THR A 46 21.119 -9.497 11.990 1.00 0.00 H new ATOM 0 HG23 THR A 46 21.266 -11.003 11.052 1.00 0.00 H new ATOM 725 N LEU A 47 23.757 -7.430 11.899 1.00 0.00 N ATOM 726 CA LEU A 47 23.339 -6.040 11.979 1.00 0.00 C ATOM 727 C LEU A 47 23.757 -5.277 10.723 1.00 0.00 C ATOM 728 O LEU A 47 23.019 -4.421 10.236 1.00 0.00 O ATOM 729 CB LEU A 47 23.907 -5.372 13.232 1.00 0.00 C ATOM 730 CG LEU A 47 23.335 -3.985 13.545 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.824 -4.049 13.712 1.00 0.00 C ATOM 732 CD2 LEU A 47 23.976 -3.413 14.798 1.00 0.00 C ATOM 0 H LEU A 47 24.495 -7.692 12.552 1.00 0.00 H new ATOM 0 HA LEU A 47 22.251 -6.017 12.046 1.00 0.00 H new ATOM 0 HB2 LEU A 47 23.726 -6.024 14.086 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.988 -5.286 13.121 1.00 0.00 H new ATOM 0 HG LEU A 47 23.563 -3.329 12.705 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.440 -3.053 13.934 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.371 -4.416 12.791 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.577 -4.724 14.531 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.557 -2.428 15.004 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.779 -4.075 15.642 1.00 0.00 H new ATOM 0 HD23 LEU A 47 25.052 -3.325 14.649 1.00 0.00 H new ATOM 744 N ARG A 48 24.935 -5.595 10.186 1.00 0.00 N ATOM 745 CA ARG A 48 25.373 -4.997 8.926 1.00 0.00 C ATOM 746 C ARG A 48 24.405 -5.356 7.808 1.00 0.00 C ATOM 747 O ARG A 48 24.074 -4.518 6.968 1.00 0.00 O ATOM 748 CB ARG A 48 26.784 -5.449 8.535 1.00 0.00 C ATOM 749 CG ARG A 48 27.882 -4.905 9.427 1.00 0.00 C ATOM 750 CD ARG A 48 29.234 -4.936 8.732 1.00 0.00 C ATOM 751 NE ARG A 48 29.271 -4.037 7.573 1.00 0.00 N ATOM 752 CZ ARG A 48 30.246 -3.156 7.335 1.00 0.00 C ATOM 753 NH1 ARG A 48 31.288 -3.074 8.154 1.00 0.00 N ATOM 754 NH2 ARG A 48 30.185 -2.367 6.268 1.00 0.00 N ATOM 0 H ARG A 48 25.595 -6.255 10.598 1.00 0.00 H new ATOM 0 HA ARG A 48 25.390 -3.917 9.073 1.00 0.00 H new ATOM 0 HB2 ARG A 48 26.822 -6.538 8.554 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.980 -5.141 7.508 1.00 0.00 H new ATOM 0 HG2 ARG A 48 27.644 -3.881 9.715 1.00 0.00 H new ATOM 0 HG3 ARG A 48 27.930 -5.491 10.345 1.00 0.00 H new ATOM 0 HD2 ARG A 48 30.013 -4.650 9.439 1.00 0.00 H new ATOM 0 HD3 ARG A 48 29.454 -5.954 8.410 1.00 0.00 H new ATOM 0 HE ARG A 48 28.502 -4.088 6.905 1.00 0.00 H new ATOM 0 HH11 ARG A 48 31.346 -3.685 8.968 1.00 0.00 H new ATOM 0 HH12 ARG A 48 32.031 -2.400 7.969 1.00 0.00 H new ATOM 0 HH21 ARG A 48 29.393 -2.434 5.629 1.00 0.00 H new ATOM 0 HH22 ARG A 48 30.930 -1.695 6.088 1.00 0.00 H new ATOM 768 N VAL A 49 23.948 -6.605 7.809 1.00 0.00 N ATOM 769 CA VAL A 49 22.991 -7.074 6.814 1.00 0.00 C ATOM 770 C VAL A 49 21.698 -6.267 6.886 1.00 0.00 C ATOM 771 O VAL A 49 21.164 -5.851 5.861 1.00 0.00 O ATOM 772 CB VAL A 49 22.665 -8.575 6.996 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.618 -9.033 5.989 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.925 -9.417 6.869 1.00 0.00 C ATOM 0 H VAL A 49 24.226 -7.311 8.490 1.00 0.00 H new ATOM 0 HA VAL A 49 23.454 -6.936 5.837 1.00 0.00 H new ATOM 0 HB VAL A 49 22.256 -8.710 7.997 1.00 0.00 H new ATOM 0 HG11 VAL A 49 21.407 -10.092 6.139 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.703 -8.458 6.129 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.993 -8.878 4.978 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.674 -10.470 7.000 1.00 0.00 H new ATOM 0 HG22 VAL A 49 24.364 -9.269 5.882 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.642 -9.117 7.633 1.00 0.00 H new ATOM 784 N TRP A 50 21.213 -6.028 8.098 1.00 0.00 N ATOM 785 CA TRP A 50 19.983 -5.268 8.294 1.00 0.00 C ATOM 786 C TRP A 50 20.125 -3.833 7.796 1.00 0.00 C ATOM 787 O TRP A 50 19.224 -3.304 7.144 1.00 0.00 O ATOM 788 CB TRP A 50 19.565 -5.276 9.766 1.00 0.00 C ATOM 789 CG TRP A 50 19.064 -6.607 10.235 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.568 -7.614 9.459 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.988 -7.068 11.587 1.00 0.00 C ATOM 792 NE1 TRP A 50 18.198 -8.676 10.245 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.447 -8.366 11.556 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.331 -6.512 12.821 1.00 0.00 C ATOM 795 CZ2 TRP A 50 18.238 -9.113 12.712 1.00 0.00 C ATOM 796 CZ3 TRP A 50 19.126 -7.254 13.966 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.584 -8.543 13.905 1.00 0.00 C ATOM 0 H TRP A 50 21.652 -6.349 8.961 1.00 0.00 H new ATOM 0 HA TRP A 50 19.205 -5.755 7.706 1.00 0.00 H new ATOM 0 HB2 TRP A 50 20.416 -4.980 10.379 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.786 -4.529 9.919 1.00 0.00 H new ATOM 0 HD1 TRP A 50 18.480 -7.580 8.383 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.802 -9.554 9.908 1.00 0.00 H new ATOM 0 HE3 TRP A 50 19.750 -5.518 12.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.818 -10.107 12.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 19.388 -6.833 14.925 1.00 0.00 H new ATOM 0 HH2 TRP A 50 18.436 -9.099 14.819 1.00 0.00 H new ATOM 808 N VAL A 51 21.255 -3.205 8.098 1.00 0.00 N ATOM 809 CA VAL A 51 21.512 -1.848 7.629 1.00 0.00 C ATOM 810 C VAL A 51 21.588 -1.822 6.106 1.00 0.00 C ATOM 811 O VAL A 51 20.969 -0.976 5.456 1.00 0.00 O ATOM 812 CB VAL A 51 22.818 -1.270 8.220 1.00 0.00 C ATOM 813 CG1 VAL A 51 23.056 0.151 7.722 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.777 -1.300 9.742 1.00 0.00 C ATOM 0 H VAL A 51 22.003 -3.609 8.661 1.00 0.00 H new ATOM 0 HA VAL A 51 20.684 -1.226 7.969 1.00 0.00 H new ATOM 0 HB VAL A 51 23.647 -1.893 7.884 1.00 0.00 H new ATOM 0 HG11 VAL A 51 23.981 0.537 8.151 1.00 0.00 H new ATOM 0 HG12 VAL A 51 23.134 0.147 6.635 1.00 0.00 H new ATOM 0 HG13 VAL A 51 22.223 0.786 8.023 1.00 0.00 H new ATOM 0 HG21 VAL A 51 23.705 -0.889 10.139 1.00 0.00 H new ATOM 0 HG22 VAL A 51 21.936 -0.704 10.095 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.661 -2.329 10.083 1.00 0.00 H new ATOM 824 N ARG A 52 22.326 -2.774 5.545 1.00 0.00 N ATOM 825 CA ARG A 52 22.455 -2.899 4.099 1.00 0.00 C ATOM 826 C ARG A 52 21.087 -3.143 3.463 1.00 0.00 C ATOM 827 O ARG A 52 20.772 -2.601 2.401 1.00 0.00 O ATOM 828 CB ARG A 52 23.410 -4.049 3.757 1.00 0.00 C ATOM 829 CG ARG A 52 23.590 -4.285 2.267 1.00 0.00 C ATOM 830 CD ARG A 52 24.522 -5.453 2.000 1.00 0.00 C ATOM 831 NE ARG A 52 24.629 -5.742 0.573 1.00 0.00 N ATOM 832 CZ ARG A 52 25.641 -6.400 0.016 1.00 0.00 C ATOM 833 NH1 ARG A 52 26.637 -6.852 0.767 1.00 0.00 N ATOM 834 NH2 ARG A 52 25.652 -6.611 -1.293 1.00 0.00 N ATOM 0 H ARG A 52 22.846 -3.474 6.074 1.00 0.00 H new ATOM 0 HA ARG A 52 22.862 -1.970 3.701 1.00 0.00 H new ATOM 0 HB2 ARG A 52 24.384 -3.842 4.201 1.00 0.00 H new ATOM 0 HB3 ARG A 52 23.038 -4.965 4.216 1.00 0.00 H new ATOM 0 HG2 ARG A 52 22.621 -4.479 1.808 1.00 0.00 H new ATOM 0 HG3 ARG A 52 23.989 -3.385 1.800 1.00 0.00 H new ATOM 0 HD2 ARG A 52 25.510 -5.229 2.401 1.00 0.00 H new ATOM 0 HD3 ARG A 52 24.158 -6.337 2.524 1.00 0.00 H new ATOM 0 HE ARG A 52 23.878 -5.418 -0.037 1.00 0.00 H new ATOM 0 HH11 ARG A 52 26.628 -6.695 1.775 1.00 0.00 H new ATOM 0 HH12 ARG A 52 27.412 -7.357 0.337 1.00 0.00 H new ATOM 0 HH21 ARG A 52 24.885 -6.269 -1.871 1.00 0.00 H new ATOM 0 HH22 ARG A 52 26.428 -7.116 -1.722 1.00 0.00 H new ATOM 848 N GLN A 53 20.275 -3.950 4.139 1.00 0.00 N ATOM 849 CA GLN A 53 18.935 -4.277 3.667 1.00 0.00 C ATOM 850 C GLN A 53 18.019 -3.059 3.722 1.00 0.00 C ATOM 851 O GLN A 53 17.136 -2.896 2.882 1.00 0.00 O ATOM 852 CB GLN A 53 18.337 -5.412 4.507 1.00 0.00 C ATOM 853 CG GLN A 53 16.945 -5.834 4.062 1.00 0.00 C ATOM 854 CD GLN A 53 16.941 -6.496 2.697 1.00 0.00 C ATOM 855 OE1 GLN A 53 17.889 -7.189 2.324 1.00 0.00 O ATOM 856 NE2 GLN A 53 15.892 -6.257 1.926 1.00 0.00 N ATOM 0 H GLN A 53 20.525 -4.393 5.023 1.00 0.00 H new ATOM 0 HA GLN A 53 19.017 -4.600 2.629 1.00 0.00 H new ATOM 0 HB2 GLN A 53 19.001 -6.275 4.460 1.00 0.00 H new ATOM 0 HB3 GLN A 53 18.296 -5.097 5.550 1.00 0.00 H new ATOM 0 HG2 GLN A 53 16.527 -6.523 4.796 1.00 0.00 H new ATOM 0 HG3 GLN A 53 16.295 -4.959 4.039 1.00 0.00 H new ATOM 0 HE21 GLN A 53 15.127 -5.678 2.271 1.00 0.00 H new ATOM 0 HE22 GLN A 53 15.849 -6.652 0.987 1.00 0.00 H new ATOM 865 N HIS A 54 18.222 -2.202 4.713 1.00 0.00 N ATOM 866 CA HIS A 54 17.396 -1.010 4.848 1.00 0.00 C ATOM 867 C HIS A 54 17.603 -0.099 3.649 1.00 0.00 C ATOM 868 O HIS A 54 16.647 0.427 3.086 1.00 0.00 O ATOM 869 CB HIS A 54 17.717 -0.262 6.139 1.00 0.00 C ATOM 870 CG HIS A 54 16.588 0.599 6.623 1.00 0.00 C ATOM 871 ND1 HIS A 54 16.558 1.972 6.478 1.00 0.00 N ATOM 872 CD2 HIS A 54 15.445 0.269 7.269 1.00 0.00 C ATOM 873 CE1 HIS A 54 15.447 2.443 7.014 1.00 0.00 C ATOM 874 NE2 HIS A 54 14.757 1.431 7.498 1.00 0.00 N ATOM 0 H HIS A 54 18.942 -2.307 5.427 1.00 0.00 H new ATOM 0 HA HIS A 54 16.352 -1.320 4.889 1.00 0.00 H new ATOM 0 HB2 HIS A 54 17.973 -0.984 6.915 1.00 0.00 H new ATOM 0 HB3 HIS A 54 18.597 0.361 5.980 1.00 0.00 H new ATOM 0 HD2 HIS A 54 15.133 -0.726 7.551 1.00 0.00 H new ATOM 0 HE1 HIS A 54 15.154 3.482 7.049 1.00 0.00 H new ATOM 0 HE2 HIS A 54 13.855 1.501 7.968 1.00 0.00 H new ATOM 883 N GLU A 55 18.857 0.057 3.251 1.00 0.00 N ATOM 884 CA GLU A 55 19.200 0.824 2.059 1.00 0.00 C ATOM 885 C GLU A 55 18.657 0.129 0.814 1.00 0.00 C ATOM 886 O GLU A 55 18.214 0.771 -0.135 1.00 0.00 O ATOM 887 CB GLU A 55 20.717 0.956 1.952 1.00 0.00 C ATOM 888 CG GLU A 55 21.354 1.620 3.159 1.00 0.00 C ATOM 889 CD GLU A 55 21.023 3.092 3.260 1.00 0.00 C ATOM 890 OE1 GLU A 55 19.882 3.430 3.634 1.00 0.00 O ATOM 891 OE2 GLU A 55 21.909 3.924 2.961 1.00 0.00 O ATOM 0 H GLU A 55 19.660 -0.340 3.739 1.00 0.00 H new ATOM 0 HA GLU A 55 18.754 1.816 2.135 1.00 0.00 H new ATOM 0 HB2 GLU A 55 21.152 -0.035 1.821 1.00 0.00 H new ATOM 0 HB3 GLU A 55 20.962 1.532 1.059 1.00 0.00 H new ATOM 0 HG2 GLU A 55 21.020 1.114 4.065 1.00 0.00 H new ATOM 0 HG3 GLU A 55 22.436 1.498 3.106 1.00 0.00 H new