USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 308 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 26 THR OG1 : rot 127:sc= 0.126 USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0.103 USER MOD Single : A 17 LYS NZ :NH3+ -174:sc= 1.03 (180deg=1.01) USER MOD Single : A 20 CYS SG : rot 51:sc= 0.664 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot 3:sc= 0.263 USER MOD Single : A 31 MET CE :methyl -172:sc= 0 (180deg=-0.0765) USER MOD Single : A 32 ASN : amide:sc= 0.723 K(o=0.72,f=-1.8) USER MOD Single : A 33 SER OG : rot 163:sc= 1.23 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.0146 X(o=-0.015,f=-0.015) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 2:sc= 0.187 USER MOD Single : A 48 HIS : no HE2:sc= 0.938 K(o=0.94,f=-2.7!) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.330 10.268 1.718 1.00 0.00 N ATOM 162 CA ASP A 12 -11.715 10.078 1.282 1.00 0.00 C ATOM 163 C ASP A 12 -12.456 11.424 1.387 1.00 0.00 C ATOM 164 O ASP A 12 -12.846 11.859 2.473 1.00 0.00 O ATOM 165 CB ASP A 12 -12.388 8.975 2.113 1.00 0.00 C ATOM 166 CG ASP A 12 -12.026 7.565 1.615 1.00 0.00 C ATOM 167 OD1 ASP A 12 -10.969 7.023 2.016 1.00 0.00 O ATOM 168 OD2 ASP A 12 -12.832 6.989 0.845 1.00 0.00 O ATOM 0 HA ASP A 12 -11.745 9.751 0.243 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.090 9.077 3.157 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -13.470 9.104 2.076 1.00 0.00 H new ATOM 173 N ASP A 13 -12.651 12.099 0.252 1.00 0.00 N ATOM 174 CA ASP A 13 -13.237 13.446 0.196 1.00 0.00 C ATOM 175 C ASP A 13 -14.685 13.476 0.715 1.00 0.00 C ATOM 176 O ASP A 13 -15.072 14.404 1.422 1.00 0.00 O ATOM 177 CB ASP A 13 -13.160 13.960 -1.248 1.00 0.00 C ATOM 178 CG ASP A 13 -13.703 15.389 -1.385 1.00 0.00 C ATOM 179 OD1 ASP A 13 -13.013 16.339 -0.937 1.00 0.00 O ATOM 180 OD2 ASP A 13 -14.803 15.564 -1.962 1.00 0.00 O ATOM 0 H ASP A 13 -12.405 11.725 -0.665 1.00 0.00 H new ATOM 0 HA ASP A 13 -12.664 14.100 0.854 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -12.124 13.933 -1.587 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -13.726 13.294 -1.899 1.00 0.00 H new ATOM 185 N GLU A 14 -15.451 12.413 0.436 1.00 0.00 N ATOM 186 CA GLU A 14 -16.792 12.198 0.991 1.00 0.00 C ATOM 187 C GLU A 14 -16.745 12.034 2.519 1.00 0.00 C ATOM 188 O GLU A 14 -17.555 12.633 3.226 1.00 0.00 O ATOM 189 CB GLU A 14 -17.419 10.974 0.304 1.00 0.00 C ATOM 190 CG GLU A 14 -18.863 10.697 0.745 1.00 0.00 C ATOM 191 CD GLU A 14 -19.483 9.577 -0.104 1.00 0.00 C ATOM 192 OE1 GLU A 14 -19.022 8.413 0.003 1.00 0.00 O ATOM 193 OE2 GLU A 14 -20.428 9.856 -0.880 1.00 0.00 O ATOM 0 H GLU A 14 -15.151 11.667 -0.192 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.413 13.073 0.796 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -17.400 11.124 -0.776 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -16.808 10.096 0.515 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -18.879 10.414 1.798 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -19.458 11.605 0.650 1.00 0.00 H new ATOM 200 N ALA A 15 -15.760 11.296 3.050 1.00 0.00 N ATOM 201 CA ALA A 15 -15.554 11.188 4.497 1.00 0.00 C ATOM 202 C ALA A 15 -15.190 12.550 5.102 1.00 0.00 C ATOM 203 O ALA A 15 -15.838 12.966 6.058 1.00 0.00 O ATOM 204 CB ALA A 15 -14.500 10.120 4.803 1.00 0.00 C ATOM 0 H ALA A 15 -15.091 10.763 2.494 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.487 10.874 4.964 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.356 10.049 5.881 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.835 9.157 4.418 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.557 10.392 4.328 1.00 0.00 H new ATOM 210 N VAL A 16 -14.226 13.282 4.534 1.00 0.00 N ATOM 211 CA VAL A 16 -13.839 14.626 5.020 1.00 0.00 C ATOM 212 C VAL A 16 -15.043 15.584 5.032 1.00 0.00 C ATOM 213 O VAL A 16 -15.261 16.268 6.032 1.00 0.00 O ATOM 214 CB VAL A 16 -12.669 15.225 4.199 1.00 0.00 C ATOM 215 CG1 VAL A 16 -12.375 16.693 4.557 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.383 14.414 4.429 1.00 0.00 C ATOM 0 H VAL A 16 -13.689 12.967 3.726 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.491 14.504 6.046 1.00 0.00 H new ATOM 0 HB VAL A 16 -12.981 15.180 3.155 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -11.546 17.057 3.950 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -13.260 17.299 4.363 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -12.110 16.764 5.612 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.570 14.847 3.846 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.122 14.437 5.487 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.543 13.382 4.117 1.00 0.00 H new ATOM 226 N LYS A 17 -15.876 15.579 3.981 1.00 0.00 N ATOM 227 CA LYS A 17 -17.152 16.305 3.948 1.00 0.00 C ATOM 228 C LYS A 17 -18.084 15.860 5.089 1.00 0.00 C ATOM 229 O LYS A 17 -18.585 16.712 5.826 1.00 0.00 O ATOM 230 CB LYS A 17 -17.804 16.121 2.564 1.00 0.00 C ATOM 231 CG LYS A 17 -19.144 16.872 2.458 1.00 0.00 C ATOM 232 CD LYS A 17 -19.817 16.643 1.100 1.00 0.00 C ATOM 233 CE LYS A 17 -21.153 17.398 0.984 1.00 0.00 C ATOM 234 NZ LYS A 17 -22.219 16.841 1.866 1.00 0.00 N ATOM 0 H LYS A 17 -15.680 15.065 3.122 1.00 0.00 H new ATOM 0 HA LYS A 17 -16.964 17.367 4.106 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -17.124 16.480 1.791 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -17.967 15.060 2.377 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -19.810 16.541 3.255 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -18.976 17.939 2.605 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -19.147 16.968 0.304 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -19.990 15.576 0.956 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -20.994 18.447 1.235 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -21.493 17.366 -0.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -23.119 17.324 1.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -22.325 15.823 1.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -21.957 16.988 2.862 1.00 0.00 H new ATOM 248 N GLU A 18 -18.263 14.552 5.296 1.00 0.00 N ATOM 249 CA GLU A 18 -19.066 14.046 6.411 1.00 0.00 C ATOM 250 C GLU A 18 -18.492 14.465 7.773 1.00 0.00 C ATOM 251 O GLU A 18 -19.263 14.958 8.583 1.00 0.00 O ATOM 252 CB GLU A 18 -19.299 12.528 6.322 1.00 0.00 C ATOM 253 CG GLU A 18 -20.337 12.188 5.246 1.00 0.00 C ATOM 254 CD GLU A 18 -20.781 10.721 5.340 1.00 0.00 C ATOM 255 OE1 GLU A 18 -21.760 10.438 6.071 1.00 0.00 O ATOM 256 OE2 GLU A 18 -20.170 9.853 4.673 1.00 0.00 O ATOM 0 H GLU A 18 -17.862 13.824 4.705 1.00 0.00 H new ATOM 0 HA GLU A 18 -20.046 14.515 6.325 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -18.359 12.026 6.095 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -19.636 12.152 7.288 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -21.204 12.840 5.355 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -19.916 12.380 4.259 1.00 0.00 H new ATOM 263 N VAL A 19 -17.176 14.384 8.030 1.00 0.00 N ATOM 264 CA VAL A 19 -16.589 14.867 9.305 1.00 0.00 C ATOM 265 C VAL A 19 -16.909 16.349 9.545 1.00 0.00 C ATOM 266 O VAL A 19 -17.300 16.712 10.651 1.00 0.00 O ATOM 267 CB VAL A 19 -15.061 14.662 9.411 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.547 15.064 10.809 1.00 0.00 C ATOM 269 CG2 VAL A 19 -14.605 13.214 9.193 1.00 0.00 C ATOM 0 H VAL A 19 -16.496 13.992 7.379 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.056 14.252 10.074 1.00 0.00 H new ATOM 0 HB VAL A 19 -14.653 15.290 8.619 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.469 14.911 10.858 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -14.773 16.115 10.991 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -15.036 14.451 11.566 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -13.520 13.156 9.284 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.067 12.570 9.942 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -14.903 12.884 8.198 1.00 0.00 H new ATOM 279 N CYS A 20 -16.789 17.197 8.515 1.00 0.00 N ATOM 280 CA CYS A 20 -17.138 18.619 8.595 1.00 0.00 C ATOM 281 C CYS A 20 -18.570 18.839 9.134 1.00 0.00 C ATOM 282 O CYS A 20 -18.734 19.553 10.127 1.00 0.00 O ATOM 283 CB CYS A 20 -16.881 19.242 7.207 1.00 0.00 C ATOM 284 SG CYS A 20 -17.639 20.883 7.049 1.00 0.00 S ATOM 0 H CYS A 20 -16.445 16.913 7.598 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.509 19.129 9.325 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -15.807 19.321 7.038 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -17.278 18.583 6.435 1.00 0.00 H new ATOM 0 HG CYS A 20 -17.298 21.618 8.065 1.00 0.00 H new ATOM 290 N GLU A 21 -19.586 18.199 8.542 1.00 0.00 N ATOM 291 CA GLU A 21 -20.995 18.420 8.910 1.00 0.00 C ATOM 292 C GLU A 21 -21.485 17.580 10.115 1.00 0.00 C ATOM 293 O GLU A 21 -22.302 18.059 10.901 1.00 0.00 O ATOM 294 CB GLU A 21 -21.902 18.245 7.677 1.00 0.00 C ATOM 295 CG GLU A 21 -21.950 16.828 7.088 1.00 0.00 C ATOM 296 CD GLU A 21 -22.767 16.806 5.787 1.00 0.00 C ATOM 297 OE1 GLU A 21 -24.014 16.705 5.856 1.00 0.00 O ATOM 298 OE2 GLU A 21 -22.170 16.887 4.685 1.00 0.00 O ATOM 0 H GLU A 21 -19.458 17.515 7.796 1.00 0.00 H new ATOM 0 HA GLU A 21 -21.061 19.451 9.258 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -22.915 18.542 7.948 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -21.566 18.932 6.900 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -20.937 16.476 6.893 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -22.392 16.143 7.812 1.00 0.00 H new ATOM 305 N LYS A 22 -20.982 16.352 10.300 1.00 0.00 N ATOM 306 CA LYS A 22 -21.365 15.438 11.390 1.00 0.00 C ATOM 307 C LYS A 22 -20.714 15.828 12.729 1.00 0.00 C ATOM 308 O LYS A 22 -21.393 15.893 13.756 1.00 0.00 O ATOM 309 CB LYS A 22 -20.961 14.010 10.961 1.00 0.00 C ATOM 310 CG LYS A 22 -21.261 12.867 11.949 1.00 0.00 C ATOM 311 CD LYS A 22 -22.740 12.623 12.283 1.00 0.00 C ATOM 312 CE LYS A 22 -23.601 12.392 11.030 1.00 0.00 C ATOM 313 NZ LYS A 22 -25.016 12.093 11.382 1.00 0.00 N ATOM 0 H LYS A 22 -20.277 15.954 9.679 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.440 15.496 11.558 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -21.464 13.785 10.021 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -19.890 14.009 10.758 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -20.846 11.945 11.541 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -20.730 13.071 12.879 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -22.822 11.757 12.940 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -23.130 13.479 12.834 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -23.563 13.277 10.394 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -23.187 11.566 10.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -25.566 11.943 10.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -25.054 11.235 11.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -25.418 12.892 11.912 1.00 0.00 H new ATOM 327 N PHE A 23 -19.399 16.079 12.714 1.00 0.00 N ATOM 328 CA PHE A 23 -18.600 16.400 13.905 1.00 0.00 C ATOM 329 C PHE A 23 -18.518 17.910 14.210 1.00 0.00 C ATOM 330 O PHE A 23 -18.107 18.284 15.309 1.00 0.00 O ATOM 331 CB PHE A 23 -17.204 15.776 13.731 1.00 0.00 C ATOM 332 CG PHE A 23 -16.484 15.512 15.035 1.00 0.00 C ATOM 333 CD1 PHE A 23 -16.892 14.439 15.851 1.00 0.00 C ATOM 334 CD2 PHE A 23 -15.399 16.319 15.428 1.00 0.00 C ATOM 335 CE1 PHE A 23 -16.215 14.168 17.053 1.00 0.00 C ATOM 336 CE2 PHE A 23 -14.720 16.045 16.630 1.00 0.00 C ATOM 337 CZ PHE A 23 -15.125 14.968 17.441 1.00 0.00 C ATOM 0 H PHE A 23 -18.848 16.064 11.856 1.00 0.00 H new ATOM 0 HA PHE A 23 -19.100 15.974 14.775 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -17.302 14.838 13.185 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.594 16.440 13.118 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.727 13.823 15.553 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -15.088 17.147 14.808 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.532 13.346 17.678 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.886 16.662 16.931 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.599 14.756 18.360 1.00 0.00 H new ATOM 347 N GLU A 24 -18.916 18.766 13.255 1.00 0.00 N ATOM 348 CA GLU A 24 -19.001 20.233 13.360 1.00 0.00 C ATOM 349 C GLU A 24 -17.597 20.871 13.385 1.00 0.00 C ATOM 350 O GLU A 24 -17.133 21.394 14.404 1.00 0.00 O ATOM 351 CB GLU A 24 -19.900 20.707 14.524 1.00 0.00 C ATOM 352 CG GLU A 24 -21.337 20.181 14.408 1.00 0.00 C ATOM 353 CD GLU A 24 -22.218 20.766 15.518 1.00 0.00 C ATOM 354 OE1 GLU A 24 -22.813 21.854 15.318 1.00 0.00 O ATOM 355 OE2 GLU A 24 -22.339 20.134 16.596 1.00 0.00 O ATOM 0 H GLU A 24 -19.204 18.434 12.335 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.500 20.589 12.458 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -19.470 20.375 15.469 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -19.916 21.797 14.546 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -21.748 20.444 13.433 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -21.338 19.093 14.471 1.00 0.00 H new ATOM 362 N CYS A 25 -16.917 20.820 12.235 1.00 0.00 N ATOM 363 CA CYS A 25 -15.575 21.378 12.006 1.00 0.00 C ATOM 364 C CYS A 25 -15.405 21.840 10.541 1.00 0.00 C ATOM 365 O CYS A 25 -16.362 21.789 9.767 1.00 0.00 O ATOM 366 CB CYS A 25 -14.536 20.324 12.436 1.00 0.00 C ATOM 367 SG CYS A 25 -12.944 21.123 12.808 1.00 0.00 S ATOM 0 H CYS A 25 -17.300 20.371 11.403 1.00 0.00 H new ATOM 0 HA CYS A 25 -15.425 22.274 12.608 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -14.895 19.786 13.314 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -14.405 19.588 11.643 1.00 0.00 H new ATOM 0 HG CYS A 25 -13.066 22.411 12.684 1.00 0.00 H new ATOM 373 N THR A 26 -14.197 22.262 10.145 1.00 0.00 N ATOM 374 CA THR A 26 -13.857 22.651 8.762 1.00 0.00 C ATOM 375 C THR A 26 -13.078 21.550 8.061 1.00 0.00 C ATOM 376 O THR A 26 -12.283 20.842 8.685 1.00 0.00 O ATOM 377 CB THR A 26 -13.070 23.966 8.712 1.00 0.00 C ATOM 378 OG1 THR A 26 -11.863 23.822 9.422 1.00 0.00 O ATOM 379 CG2 THR A 26 -13.853 25.134 9.312 1.00 0.00 C ATOM 0 H THR A 26 -13.409 22.346 10.788 1.00 0.00 H new ATOM 0 HA THR A 26 -14.800 22.805 8.237 1.00 0.00 H new ATOM 0 HB THR A 26 -12.880 24.187 7.662 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.113 24.083 8.848 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.253 26.042 9.253 1.00 0.00 H new ATOM 0 HG22 THR A 26 -14.780 25.274 8.756 1.00 0.00 H new ATOM 0 HG23 THR A 26 -14.085 24.919 10.355 1.00 0.00 H new ATOM 387 N GLU A 27 -13.263 21.434 6.748 1.00 0.00 N ATOM 388 CA GLU A 27 -12.534 20.483 5.905 1.00 0.00 C ATOM 389 C GLU A 27 -11.017 20.691 6.034 1.00 0.00 C ATOM 390 O GLU A 27 -10.266 19.723 6.101 1.00 0.00 O ATOM 391 CB GLU A 27 -12.946 20.620 4.426 1.00 0.00 C ATOM 392 CG GLU A 27 -14.460 20.543 4.163 1.00 0.00 C ATOM 393 CD GLU A 27 -15.110 21.937 4.062 1.00 0.00 C ATOM 394 OE1 GLU A 27 -15.017 22.735 5.026 1.00 0.00 O ATOM 395 OE2 GLU A 27 -15.713 22.242 3.003 1.00 0.00 O ATOM 0 H GLU A 27 -13.932 22.004 6.231 1.00 0.00 H new ATOM 0 HA GLU A 27 -12.789 19.481 6.249 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -12.575 21.572 4.048 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -12.452 19.835 3.853 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.638 19.994 3.238 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -14.937 19.980 4.965 1.00 0.00 H new ATOM 402 N SER A 28 -10.562 21.941 6.142 1.00 0.00 N ATOM 403 CA SER A 28 -9.150 22.293 6.326 1.00 0.00 C ATOM 404 C SER A 28 -8.575 21.796 7.662 1.00 0.00 C ATOM 405 O SER A 28 -7.451 21.293 7.679 1.00 0.00 O ATOM 406 CB SER A 28 -8.983 23.817 6.200 1.00 0.00 C ATOM 407 OG SER A 28 -9.883 24.524 7.049 1.00 0.00 O ATOM 0 H SER A 28 -11.176 22.754 6.103 1.00 0.00 H new ATOM 0 HA SER A 28 -8.583 21.788 5.544 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.958 24.091 6.449 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.150 24.116 5.165 1.00 0.00 H new ATOM 0 HG SER A 28 -9.745 25.488 6.942 1.00 0.00 H new ATOM 413 N GLU A 29 -9.327 21.870 8.767 1.00 0.00 N ATOM 414 CA GLU A 29 -8.874 21.349 10.063 1.00 0.00 C ATOM 415 C GLU A 29 -9.017 19.824 10.154 1.00 0.00 C ATOM 416 O GLU A 29 -8.150 19.170 10.737 1.00 0.00 O ATOM 417 CB GLU A 29 -9.610 22.036 11.222 1.00 0.00 C ATOM 418 CG GLU A 29 -9.108 23.467 11.463 1.00 0.00 C ATOM 419 CD GLU A 29 -7.728 23.481 12.144 1.00 0.00 C ATOM 420 OE1 GLU A 29 -6.688 23.464 11.442 1.00 0.00 O ATOM 421 OE2 GLU A 29 -7.675 23.527 13.398 1.00 0.00 O ATOM 0 H GLU A 29 -10.257 22.288 8.789 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.812 21.580 10.145 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.679 22.059 11.008 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.479 21.449 12.131 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.050 23.997 10.512 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.825 24.004 12.084 1.00 0.00 H new ATOM 428 N VAL A 30 -10.049 19.237 9.530 1.00 0.00 N ATOM 429 CA VAL A 30 -10.151 17.777 9.377 1.00 0.00 C ATOM 430 C VAL A 30 -8.939 17.236 8.599 1.00 0.00 C ATOM 431 O VAL A 30 -8.308 16.278 9.051 1.00 0.00 O ATOM 432 CB VAL A 30 -11.481 17.367 8.709 1.00 0.00 C ATOM 433 CG1 VAL A 30 -11.530 15.869 8.359 1.00 0.00 C ATOM 434 CG2 VAL A 30 -12.659 17.683 9.651 1.00 0.00 C ATOM 0 H VAL A 30 -10.828 19.753 9.121 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.146 17.330 10.371 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.555 17.937 7.783 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.487 15.636 7.892 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.721 15.630 7.668 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -11.417 15.279 9.268 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.595 17.391 9.174 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.539 17.130 10.582 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.678 18.752 9.864 1.00 0.00 H new ATOM 444 N MET A 31 -8.562 17.878 7.482 1.00 0.00 N ATOM 445 CA MET A 31 -7.324 17.568 6.753 1.00 0.00 C ATOM 446 C MET A 31 -6.071 17.750 7.612 1.00 0.00 C ATOM 447 O MET A 31 -5.214 16.875 7.587 1.00 0.00 O ATOM 448 CB MET A 31 -7.206 18.430 5.484 1.00 0.00 C ATOM 449 CG MET A 31 -8.101 17.930 4.344 1.00 0.00 C ATOM 450 SD MET A 31 -7.784 16.241 3.772 1.00 0.00 S ATOM 451 CE MET A 31 -6.090 16.379 3.143 1.00 0.00 C ATOM 0 H MET A 31 -9.109 18.628 7.059 1.00 0.00 H new ATOM 0 HA MET A 31 -7.387 16.515 6.478 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.471 19.460 5.723 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.169 18.437 5.150 1.00 0.00 H new ATOM 0 HG2 MET A 31 -9.140 17.994 4.669 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.989 18.607 3.497 1.00 0.00 H new ATOM 0 HE1 MET A 31 -5.815 15.456 2.632 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.028 17.213 2.444 1.00 0.00 H new ATOM 0 HE3 MET A 31 -5.406 16.551 3.974 1.00 0.00 H new ATOM 461 N ASN A 32 -5.953 18.837 8.382 1.00 0.00 N ATOM 462 CA ASN A 32 -4.746 19.189 9.141 1.00 0.00 C ATOM 463 C ASN A 32 -4.168 17.998 9.935 1.00 0.00 C ATOM 464 O ASN A 32 -3.056 17.546 9.650 1.00 0.00 O ATOM 465 CB ASN A 32 -5.068 20.406 10.031 1.00 0.00 C ATOM 466 CG ASN A 32 -3.862 21.036 10.723 1.00 0.00 C ATOM 467 OD1 ASN A 32 -2.745 20.535 10.684 1.00 0.00 O ATOM 468 ND2 ASN A 32 -4.068 22.165 11.375 1.00 0.00 N ATOM 0 H ASN A 32 -6.709 19.511 8.498 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.951 19.458 8.445 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.555 21.166 9.420 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.786 20.101 10.792 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.294 22.627 11.852 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.002 22.575 11.402 1.00 0.00 H new ATOM 475 N SER A 33 -4.923 17.415 10.873 1.00 0.00 N ATOM 476 CA SER A 33 -4.447 16.276 11.682 1.00 0.00 C ATOM 477 C SER A 33 -4.104 15.034 10.843 1.00 0.00 C ATOM 478 O SER A 33 -3.169 14.304 11.177 1.00 0.00 O ATOM 479 CB SER A 33 -5.498 15.868 12.722 1.00 0.00 C ATOM 480 OG SER A 33 -5.921 16.990 13.482 1.00 0.00 O ATOM 0 H SER A 33 -5.873 17.712 11.095 1.00 0.00 H new ATOM 0 HA SER A 33 -3.535 16.627 12.165 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.356 15.419 12.221 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.083 15.110 13.386 1.00 0.00 H new ATOM 0 HG SER A 33 -6.765 16.780 13.933 1.00 0.00 H new ATOM 486 N LEU A 34 -4.824 14.817 9.736 1.00 0.00 N ATOM 487 CA LEU A 34 -4.634 13.679 8.835 1.00 0.00 C ATOM 488 C LEU A 34 -3.418 13.876 7.906 1.00 0.00 C ATOM 489 O LEU A 34 -2.807 12.892 7.486 1.00 0.00 O ATOM 490 CB LEU A 34 -5.937 13.462 8.031 1.00 0.00 C ATOM 491 CG LEU A 34 -7.168 13.079 8.889 1.00 0.00 C ATOM 492 CD1 LEU A 34 -8.464 13.159 8.066 1.00 0.00 C ATOM 493 CD2 LEU A 34 -7.032 11.667 9.478 1.00 0.00 C ATOM 0 H LEU A 34 -5.571 15.443 9.437 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.419 12.788 9.425 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.164 14.374 7.480 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.767 12.678 7.293 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.215 13.798 9.707 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.311 12.885 8.694 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.599 14.176 7.698 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.402 12.473 7.221 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.915 11.435 10.074 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.939 10.943 8.669 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.145 11.620 10.110 1.00 0.00 H new ATOM 505 N TYR A 35 -3.021 15.127 7.633 1.00 0.00 N ATOM 506 CA TYR A 35 -1.820 15.471 6.862 1.00 0.00 C ATOM 507 C TYR A 35 -0.580 15.545 7.770 1.00 0.00 C ATOM 508 O TYR A 35 0.526 15.186 7.366 1.00 0.00 O ATOM 509 CB TYR A 35 -2.061 16.805 6.141 1.00 0.00 C ATOM 510 CG TYR A 35 -0.957 17.177 5.169 1.00 0.00 C ATOM 511 CD1 TYR A 35 -0.937 16.605 3.882 1.00 0.00 C ATOM 512 CD2 TYR A 35 0.053 18.082 5.551 1.00 0.00 C ATOM 513 CE1 TYR A 35 0.092 16.930 2.975 1.00 0.00 C ATOM 514 CE2 TYR A 35 1.081 18.415 4.648 1.00 0.00 C ATOM 515 CZ TYR A 35 1.105 17.840 3.357 1.00 0.00 C ATOM 516 OH TYR A 35 2.100 18.171 2.485 1.00 0.00 O ATOM 0 H TYR A 35 -3.539 15.946 7.950 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.627 14.692 6.125 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -3.006 16.751 5.601 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.162 17.597 6.883 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.714 15.914 3.589 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.039 18.521 6.538 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.107 16.485 1.991 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.853 19.111 4.942 1.00 0.00 H new ATOM 0 HH TYR A 35 2.710 18.809 2.911 1.00 0.00 H new ATOM 570 N GLN A 40 -4.897 9.967 16.660 1.00 0.00 N ATOM 571 CA GLN A 40 -5.465 10.043 18.014 1.00 0.00 C ATOM 572 C GLN A 40 -6.099 11.415 18.312 1.00 0.00 C ATOM 573 O GLN A 40 -6.781 11.576 19.328 1.00 0.00 O ATOM 574 CB GLN A 40 -4.373 9.727 19.058 1.00 0.00 C ATOM 575 CG GLN A 40 -3.697 8.353 18.891 1.00 0.00 C ATOM 576 CD GLN A 40 -4.681 7.184 18.950 1.00 0.00 C ATOM 577 OE1 GLN A 40 -4.939 6.497 17.968 1.00 0.00 O ATOM 578 NE2 GLN A 40 -5.280 6.911 20.096 1.00 0.00 N ATOM 0 HA GLN A 40 -6.262 9.302 18.074 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.607 10.501 19.008 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.815 9.780 20.053 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.171 8.328 17.937 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.947 8.227 19.672 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -5.078 7.472 20.924 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.945 6.139 20.153 1.00 0.00 H new ATOM 587 N ASP A 41 -5.900 12.404 17.435 1.00 0.00 N ATOM 588 CA ASP A 41 -6.578 13.701 17.477 1.00 0.00 C ATOM 589 C ASP A 41 -8.087 13.559 17.215 1.00 0.00 C ATOM 590 O ASP A 41 -8.503 12.758 16.376 1.00 0.00 O ATOM 591 CB ASP A 41 -5.935 14.635 16.444 1.00 0.00 C ATOM 592 CG ASP A 41 -6.697 15.964 16.362 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.525 16.814 17.267 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.486 16.121 15.400 1.00 0.00 O ATOM 0 H ASP A 41 -5.246 12.321 16.657 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.465 14.124 18.475 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.896 14.823 16.714 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.928 14.154 15.466 1.00 0.00 H new ATOM 599 N GLN A 42 -8.910 14.372 17.892 1.00 0.00 N ATOM 600 CA GLN A 42 -10.376 14.317 17.810 1.00 0.00 C ATOM 601 C GLN A 42 -10.930 14.323 16.378 1.00 0.00 C ATOM 602 O GLN A 42 -11.870 13.584 16.097 1.00 0.00 O ATOM 603 CB GLN A 42 -10.983 15.464 18.639 1.00 0.00 C ATOM 604 CG GLN A 42 -10.643 16.894 18.169 1.00 0.00 C ATOM 605 CD GLN A 42 -11.032 17.947 19.208 1.00 0.00 C ATOM 606 OE1 GLN A 42 -10.191 18.546 19.870 1.00 0.00 O ATOM 607 NE2 GLN A 42 -12.309 18.213 19.414 1.00 0.00 N ATOM 0 H GLN A 42 -8.570 15.098 18.522 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.673 13.354 18.225 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -12.067 15.351 18.639 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -10.651 15.354 19.671 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -9.575 16.964 17.965 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -11.161 17.100 17.232 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -13.025 17.726 18.874 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -12.580 18.905 20.113 1.00 0.00 H new ATOM 616 N LEU A 43 -10.339 15.092 15.456 1.00 0.00 N ATOM 617 CA LEU A 43 -10.819 15.186 14.074 1.00 0.00 C ATOM 618 C LEU A 43 -10.403 13.968 13.239 1.00 0.00 C ATOM 619 O LEU A 43 -11.148 13.540 12.361 1.00 0.00 O ATOM 620 CB LEU A 43 -10.298 16.493 13.455 1.00 0.00 C ATOM 621 CG LEU A 43 -10.680 17.785 14.208 1.00 0.00 C ATOM 622 CD1 LEU A 43 -10.103 19.000 13.477 1.00 0.00 C ATOM 623 CD2 LEU A 43 -12.199 17.942 14.356 1.00 0.00 C ATOM 0 H LEU A 43 -9.517 15.665 15.647 1.00 0.00 H new ATOM 0 HA LEU A 43 -11.909 15.195 14.079 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.211 16.437 13.394 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.672 16.565 12.434 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.258 17.717 15.211 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -10.375 19.910 14.012 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -9.017 18.916 13.433 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -10.505 19.040 12.465 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -12.419 18.865 14.892 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -12.659 17.977 13.368 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.600 17.095 14.913 1.00 0.00 H new ATOM 635 N ALA A 44 -9.247 13.364 13.541 1.00 0.00 N ATOM 636 CA ALA A 44 -8.821 12.096 12.944 1.00 0.00 C ATOM 637 C ALA A 44 -9.587 10.896 13.532 1.00 0.00 C ATOM 638 O ALA A 44 -9.957 9.982 12.797 1.00 0.00 O ATOM 639 CB ALA A 44 -7.310 11.958 13.130 1.00 0.00 C ATOM 0 H ALA A 44 -8.578 13.745 14.210 1.00 0.00 H new ATOM 0 HA ALA A 44 -9.055 12.100 11.879 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.974 11.019 12.691 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.805 12.789 12.638 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.072 11.967 14.194 1.00 0.00 H new ATOM 645 N VAL A 45 -9.878 10.914 14.831 1.00 0.00 N ATOM 646 CA VAL A 45 -10.773 9.954 15.496 1.00 0.00 C ATOM 647 C VAL A 45 -12.177 10.034 14.880 1.00 0.00 C ATOM 648 O VAL A 45 -12.726 9.000 14.510 1.00 0.00 O ATOM 649 CB VAL A 45 -10.799 10.184 17.025 1.00 0.00 C ATOM 650 CG1 VAL A 45 -11.928 9.418 17.736 1.00 0.00 C ATOM 651 CG2 VAL A 45 -9.462 9.754 17.653 1.00 0.00 C ATOM 0 H VAL A 45 -9.492 11.610 15.470 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.391 8.946 15.336 1.00 0.00 H new ATOM 0 HB VAL A 45 -10.974 11.251 17.161 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.889 9.623 18.806 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -12.891 9.739 17.339 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -11.804 8.348 17.567 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.495 9.922 18.730 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.291 8.696 17.456 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.651 10.340 17.219 1.00 0.00 H new ATOM 661 N ALA A 46 -12.725 11.241 14.678 1.00 0.00 N ATOM 662 CA ALA A 46 -13.976 11.450 13.946 1.00 0.00 C ATOM 663 C ALA A 46 -13.910 10.873 12.523 1.00 0.00 C ATOM 664 O ALA A 46 -14.789 10.104 12.145 1.00 0.00 O ATOM 665 CB ALA A 46 -14.308 12.946 13.951 1.00 0.00 C ATOM 0 H ALA A 46 -12.306 12.105 15.022 1.00 0.00 H new ATOM 0 HA ALA A 46 -14.780 10.909 14.445 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.238 13.114 13.408 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.420 13.290 14.979 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.502 13.499 13.469 1.00 0.00 H new ATOM 671 N TYR A 47 -12.850 11.152 11.755 1.00 0.00 N ATOM 672 CA TYR A 47 -12.627 10.576 10.417 1.00 0.00 C ATOM 673 C TYR A 47 -12.654 9.037 10.415 1.00 0.00 C ATOM 674 O TYR A 47 -13.365 8.442 9.608 1.00 0.00 O ATOM 675 CB TYR A 47 -11.316 11.153 9.854 1.00 0.00 C ATOM 676 CG TYR A 47 -10.909 10.658 8.480 1.00 0.00 C ATOM 677 CD1 TYR A 47 -11.453 11.249 7.321 1.00 0.00 C ATOM 678 CD2 TYR A 47 -9.922 9.658 8.363 1.00 0.00 C ATOM 679 CE1 TYR A 47 -11.012 10.839 6.048 1.00 0.00 C ATOM 680 CE2 TYR A 47 -9.478 9.246 7.095 1.00 0.00 C ATOM 681 CZ TYR A 47 -10.023 9.835 5.930 1.00 0.00 C ATOM 682 OH TYR A 47 -9.612 9.422 4.696 1.00 0.00 O ATOM 0 H TYR A 47 -12.111 11.792 12.046 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.452 10.859 9.764 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -11.407 12.239 9.815 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -10.512 10.925 10.554 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -12.208 12.016 7.410 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.506 9.207 9.251 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.430 11.292 5.161 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -8.721 8.480 7.010 1.00 0.00 H new ATOM 0 HH TYR A 47 -10.078 9.939 4.006 1.00 0.00 H new ATOM 692 N HIS A 48 -11.972 8.379 11.359 1.00 0.00 N ATOM 693 CA HIS A 48 -12.016 6.914 11.494 1.00 0.00 C ATOM 694 C HIS A 48 -13.433 6.393 11.841 1.00 0.00 C ATOM 695 O HIS A 48 -13.933 5.485 11.173 1.00 0.00 O ATOM 696 CB HIS A 48 -10.977 6.461 12.535 1.00 0.00 C ATOM 697 CG HIS A 48 -9.556 6.502 12.023 1.00 0.00 C ATOM 698 ND1 HIS A 48 -8.686 7.565 12.097 1.00 0.00 N ATOM 699 CD2 HIS A 48 -8.887 5.482 11.402 1.00 0.00 C ATOM 700 CE1 HIS A 48 -7.524 7.199 11.531 1.00 0.00 C ATOM 701 NE2 HIS A 48 -7.592 5.927 11.090 1.00 0.00 N ATOM 0 H HIS A 48 -11.377 8.840 12.047 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.765 6.478 10.527 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -11.056 7.097 13.417 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.211 5.445 12.853 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -8.889 8.475 12.511 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.287 4.502 11.188 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.656 7.835 11.442 1.00 0.00 H new ATOM 709 N LEU A 49 -14.103 6.985 12.839 1.00 0.00 N ATOM 710 CA LEU A 49 -15.455 6.595 13.280 1.00 0.00 C ATOM 711 C LEU A 49 -16.517 6.827 12.194 1.00 0.00 C ATOM 712 O LEU A 49 -17.429 6.018 12.029 1.00 0.00 O ATOM 713 CB LEU A 49 -15.813 7.394 14.550 1.00 0.00 C ATOM 714 CG LEU A 49 -15.001 7.022 15.808 1.00 0.00 C ATOM 715 CD1 LEU A 49 -15.233 8.079 16.899 1.00 0.00 C ATOM 716 CD2 LEU A 49 -15.383 5.634 16.344 1.00 0.00 C ATOM 0 H LEU A 49 -13.716 7.763 13.374 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.448 5.525 13.489 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.670 8.455 14.345 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -16.872 7.250 14.764 1.00 0.00 H new ATOM 0 HG LEU A 49 -13.947 6.993 15.531 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -14.659 7.816 17.788 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -14.911 9.055 16.535 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -16.293 8.117 17.149 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -14.789 5.410 17.230 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -16.441 5.623 16.605 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -15.190 4.883 15.578 1.00 0.00 H new ATOM 728 N ILE A 50 -16.399 7.923 11.440 1.00 0.00 N ATOM 729 CA ILE A 50 -17.321 8.285 10.350 1.00 0.00 C ATOM 730 C ILE A 50 -17.084 7.412 9.112 1.00 0.00 C ATOM 731 O ILE A 50 -18.053 7.054 8.452 1.00 0.00 O ATOM 732 CB ILE A 50 -17.250 9.814 10.102 1.00 0.00 C ATOM 733 CG1 ILE A 50 -17.924 10.507 11.316 1.00 0.00 C ATOM 734 CG2 ILE A 50 -17.925 10.240 8.784 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.739 12.023 11.378 1.00 0.00 C ATOM 0 H ILE A 50 -15.647 8.599 11.569 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.352 8.072 10.633 1.00 0.00 H new ATOM 0 HB ILE A 50 -16.206 10.113 10.003 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -18.991 10.287 11.295 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.527 10.070 12.232 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.843 11.320 8.666 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -17.433 9.745 7.947 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -18.977 9.956 8.806 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.245 12.416 12.260 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.676 12.258 11.435 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.164 12.478 10.483 1.00 0.00 H new ATOM 747 N ILE A 51 -15.848 6.986 8.825 1.00 0.00 N ATOM 748 CA ILE A 51 -15.577 5.967 7.787 1.00 0.00 C ATOM 749 C ILE A 51 -16.179 4.612 8.188 1.00 0.00 C ATOM 750 O ILE A 51 -16.783 3.953 7.344 1.00 0.00 O ATOM 751 CB ILE A 51 -14.065 5.901 7.449 1.00 0.00 C ATOM 752 CG1 ILE A 51 -13.740 7.124 6.564 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.683 4.593 6.724 1.00 0.00 C ATOM 754 CD1 ILE A 51 -12.265 7.300 6.200 1.00 0.00 C ATOM 0 H ILE A 51 -15.011 7.330 9.296 1.00 0.00 H new ATOM 0 HA ILE A 51 -16.074 6.260 6.862 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.486 5.915 8.372 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -14.317 7.047 5.642 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -14.079 8.023 7.078 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.614 4.595 6.509 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.924 3.741 7.360 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -14.241 4.518 5.790 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -12.147 8.187 5.578 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.677 7.415 7.110 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -11.918 6.424 5.652 1.00 0.00 H new ATOM 766 N ASP A 52 -16.095 4.215 9.459 1.00 0.00 N ATOM 767 CA ASP A 52 -16.740 2.995 9.962 1.00 0.00 C ATOM 768 C ASP A 52 -18.270 3.055 9.789 1.00 0.00 C ATOM 769 O ASP A 52 -18.879 2.118 9.268 1.00 0.00 O ATOM 770 CB ASP A 52 -16.351 2.775 11.430 1.00 0.00 C ATOM 771 CG ASP A 52 -16.455 1.295 11.823 1.00 0.00 C ATOM 772 OD1 ASP A 52 -15.457 0.558 11.638 1.00 0.00 O ATOM 773 OD2 ASP A 52 -17.518 0.884 12.340 1.00 0.00 O ATOM 0 H ASP A 52 -15.578 4.729 10.172 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.389 2.146 9.375 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -15.332 3.125 11.594 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -17.000 3.370 12.073 1.00 0.00 H new ATOM 778 N ASN A 53 -18.896 4.189 10.131 1.00 0.00 N ATOM 779 CA ASN A 53 -20.317 4.430 9.876 1.00 0.00 C ATOM 780 C ASN A 53 -20.645 4.381 8.366 1.00 0.00 C ATOM 781 O ASN A 53 -21.555 3.661 7.959 1.00 0.00 O ATOM 782 CB ASN A 53 -20.741 5.759 10.525 1.00 0.00 C ATOM 783 CG ASN A 53 -22.222 6.048 10.313 1.00 0.00 C ATOM 784 OD1 ASN A 53 -22.594 6.984 9.617 1.00 0.00 O ATOM 785 ND2 ASN A 53 -23.109 5.246 10.880 1.00 0.00 N ATOM 0 H ASN A 53 -18.426 4.967 10.594 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.897 3.628 10.333 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -20.527 5.726 11.593 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -20.149 6.573 10.106 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -24.106 5.407 10.738 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -22.795 4.467 11.459 1.00 0.00 H new ATOM 792 N ARG A 54 -19.858 5.065 7.527 1.00 0.00 N ATOM 793 CA ARG A 54 -20.006 5.116 6.065 1.00 0.00 C ATOM 794 C ARG A 54 -19.902 3.734 5.397 1.00 0.00 C ATOM 795 O ARG A 54 -20.670 3.435 4.480 1.00 0.00 O ATOM 796 CB ARG A 54 -18.948 6.101 5.534 1.00 0.00 C ATOM 797 CG ARG A 54 -18.873 6.276 4.012 1.00 0.00 C ATOM 798 CD ARG A 54 -17.792 7.314 3.673 1.00 0.00 C ATOM 799 NE ARG A 54 -17.548 7.386 2.224 1.00 0.00 N ATOM 800 CZ ARG A 54 -16.426 7.139 1.561 1.00 0.00 C ATOM 801 NH1 ARG A 54 -15.323 6.708 2.133 1.00 0.00 N ATOM 802 NH2 ARG A 54 -16.423 7.344 0.266 1.00 0.00 N ATOM 0 H ARG A 54 -19.070 5.620 7.859 1.00 0.00 H new ATOM 0 HA ARG A 54 -21.009 5.460 5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -19.138 7.077 5.980 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -17.970 5.774 5.888 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -18.641 5.323 3.536 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -19.839 6.599 3.624 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -18.099 8.293 4.040 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -16.866 7.057 4.187 1.00 0.00 H new ATOM 0 HE ARG A 54 -18.347 7.662 1.654 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -15.300 6.546 3.140 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.490 6.536 1.570 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -17.266 7.683 -0.199 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.578 7.165 -0.277 1.00 0.00 H new ATOM 816 N ARG A 55 -18.964 2.889 5.853 1.00 0.00 N ATOM 817 CA ARG A 55 -18.623 1.607 5.219 1.00 0.00 C ATOM 818 C ARG A 55 -19.362 0.400 5.816 1.00 0.00 C ATOM 819 O ARG A 55 -19.703 -0.524 5.076 1.00 0.00 O ATOM 820 CB ARG A 55 -17.092 1.434 5.309 1.00 0.00 C ATOM 821 CG ARG A 55 -16.548 0.124 4.715 1.00 0.00 C ATOM 822 CD ARG A 55 -16.883 -0.079 3.229 1.00 0.00 C ATOM 823 NE ARG A 55 -16.464 -1.415 2.768 1.00 0.00 N ATOM 824 CZ ARG A 55 -17.140 -2.554 2.893 1.00 0.00 C ATOM 825 NH1 ARG A 55 -18.314 -2.626 3.490 1.00 0.00 N ATOM 826 NH2 ARG A 55 -16.628 -3.663 2.402 1.00 0.00 N ATOM 0 H ARG A 55 -18.411 3.082 6.688 1.00 0.00 H new ATOM 0 HA ARG A 55 -18.953 1.638 4.181 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -16.617 2.271 4.798 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.796 1.490 6.357 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -15.465 0.104 4.838 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.949 -0.714 5.284 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -17.955 0.043 3.075 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -16.387 0.687 2.633 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.558 -1.472 2.303 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -18.740 -1.785 3.880 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -18.795 -3.522 3.562 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -15.723 -3.643 1.932 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -17.136 -4.543 2.491 1.00 0.00 H new