USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 277 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 Single : A 20 SER OG : rot -95:sc= 1.26 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -150:sc= -9.06! (180deg=-11.1!) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 29 MET CE :methyl -176:sc= 0 (180deg=-0.03) USER MOD Single : A 33 ASN : amide:sc=-0.00751 X(o=-0.0075,f=-0.099) USER MOD Single : A 34 TYR OH : rot 165:sc= -3.21! USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -4.43! C(o=-4.4!,f=-8.6!) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 18:sc= 0.601 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.121 USER MOD Single : A 49 ASN : amide:sc= -0.0512 X(o=-0.051,f=-0.54) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot -54:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 152 N PRO A 15 4.539 4.278 -8.190 1.00 0.00 N ATOM 153 CA PRO A 15 3.632 4.287 -7.054 1.00 0.00 C ATOM 154 C PRO A 15 4.301 3.686 -5.815 1.00 0.00 C ATOM 155 O PRO A 15 4.541 4.388 -4.834 1.00 0.00 O ATOM 156 CB PRO A 15 2.418 3.497 -7.515 1.00 0.00 C ATOM 157 CG PRO A 15 2.879 2.686 -8.715 1.00 0.00 C ATOM 158 CD PRO A 15 4.217 3.245 -9.170 1.00 0.00 C ATOM 0 HA PRO A 15 3.344 5.294 -6.752 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.051 2.846 -6.721 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.598 4.163 -7.785 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.976 1.633 -8.450 1.00 0.00 H new ATOM 0 HG3 PRO A 15 2.147 2.746 -9.520 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.983 2.470 -9.194 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.152 3.660 -10.176 1.00 0.00 H new ATOM 163 N GLU A 16 4.582 2.395 -5.900 1.00 0.00 N ATOM 164 CA GLU A 16 5.218 1.693 -4.799 1.00 0.00 C ATOM 165 C GLU A 16 6.347 2.541 -4.210 1.00 0.00 C ATOM 166 O GLU A 16 6.495 2.625 -2.992 1.00 0.00 O ATOM 167 CB GLU A 16 5.735 0.324 -5.246 1.00 0.00 C ATOM 168 CG GLU A 16 6.517 0.435 -6.556 1.00 0.00 C ATOM 169 CD GLU A 16 8.015 0.236 -6.319 1.00 0.00 C ATOM 170 OE1 GLU A 16 8.489 0.701 -5.260 1.00 0.00 O ATOM 171 OE2 GLU A 16 8.653 -0.379 -7.202 1.00 0.00 O ATOM 0 H GLU A 16 4.381 1.816 -6.715 1.00 0.00 H new ATOM 0 HA GLU A 16 4.472 1.526 -4.022 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.375 -0.098 -4.471 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.897 -0.361 -5.375 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.155 -0.311 -7.264 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.343 1.413 -7.006 1.00 0.00 H new ATOM 176 N VAL A 17 7.115 3.147 -5.104 1.00 0.00 N ATOM 177 CA VAL A 17 8.227 3.986 -4.688 1.00 0.00 C ATOM 178 C VAL A 17 7.693 5.172 -3.884 1.00 0.00 C ATOM 179 O VAL A 17 8.269 5.546 -2.864 1.00 0.00 O ATOM 180 CB VAL A 17 9.047 4.409 -5.908 1.00 0.00 C ATOM 181 CG1 VAL A 17 10.071 5.482 -5.534 1.00 0.00 C ATOM 182 CG2 VAL A 17 9.730 3.203 -6.555 1.00 0.00 C ATOM 0 H VAL A 17 6.990 3.074 -6.114 1.00 0.00 H new ATOM 0 HA VAL A 17 8.902 3.431 -4.036 1.00 0.00 H new ATOM 0 HB VAL A 17 8.362 4.838 -6.639 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.641 5.765 -6.419 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.554 6.357 -5.140 1.00 0.00 H new ATOM 0 HG13 VAL A 17 10.749 5.089 -4.776 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.306 3.532 -7.420 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.397 2.732 -5.833 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.975 2.485 -6.874 1.00 0.00 H new ATOM 192 N ARG A 18 6.597 5.733 -4.375 1.00 0.00 N ATOM 193 CA ARG A 18 5.979 6.871 -3.716 1.00 0.00 C ATOM 194 C ARG A 18 5.476 6.471 -2.328 1.00 0.00 C ATOM 195 O ARG A 18 5.738 7.164 -1.346 1.00 0.00 O ATOM 196 CB ARG A 18 4.807 7.414 -4.538 1.00 0.00 C ATOM 197 CG ARG A 18 4.669 8.928 -4.362 1.00 0.00 C ATOM 198 CD ARG A 18 3.854 9.261 -3.111 1.00 0.00 C ATOM 199 NE ARG A 18 4.690 10.013 -2.148 1.00 0.00 N ATOM 200 CZ ARG A 18 4.283 10.375 -0.923 1.00 0.00 C ATOM 201 NH1 ARG A 18 3.050 10.057 -0.506 1.00 0.00 N ATOM 202 NH2 ARG A 18 5.109 11.055 -0.117 1.00 0.00 N ATOM 0 H ARG A 18 6.121 5.420 -5.221 1.00 0.00 H new ATOM 0 HA ARG A 18 6.735 7.651 -3.622 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.957 7.179 -5.592 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.884 6.923 -4.230 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.658 9.381 -4.288 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.187 9.358 -5.240 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.979 9.851 -3.383 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.489 8.343 -2.650 1.00 0.00 H new ATOM 0 HE ARG A 18 5.634 10.272 -2.434 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.421 9.540 -1.121 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.740 10.332 0.426 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.047 11.297 -0.435 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.800 11.331 0.815 1.00 0.00 H new ATOM 213 N PHE A 19 4.764 5.355 -2.290 1.00 0.00 N ATOM 214 CA PHE A 19 4.222 4.854 -1.038 1.00 0.00 C ATOM 215 C PHE A 19 5.041 3.669 -0.522 1.00 0.00 C ATOM 216 O PHE A 19 4.491 2.740 0.067 1.00 0.00 O ATOM 217 CB PHE A 19 2.794 4.385 -1.324 1.00 0.00 C ATOM 218 CG PHE A 19 1.983 5.354 -2.187 1.00 0.00 C ATOM 219 CD1 PHE A 19 1.660 6.585 -1.707 1.00 0.00 C ATOM 220 CD2 PHE A 19 1.585 4.984 -3.434 1.00 0.00 C ATOM 221 CE1 PHE A 19 0.906 7.484 -2.508 1.00 0.00 C ATOM 222 CE2 PHE A 19 0.832 5.882 -4.235 1.00 0.00 C ATOM 223 CZ PHE A 19 0.509 7.113 -3.756 1.00 0.00 C ATOM 0 H PHE A 19 4.549 4.783 -3.107 1.00 0.00 H new ATOM 0 HA PHE A 19 4.249 5.638 -0.281 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.833 3.416 -1.822 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.275 4.236 -0.377 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.977 6.879 -0.717 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.842 4.007 -3.815 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.648 8.461 -2.127 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.516 5.588 -5.225 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.063 7.797 -4.366 1.00 0.00 H new ATOM 232 N SER A 20 6.342 3.741 -0.761 1.00 0.00 N ATOM 233 CA SER A 20 7.242 2.686 -0.327 1.00 0.00 C ATOM 234 C SER A 20 7.317 2.657 1.202 1.00 0.00 C ATOM 235 O SER A 20 7.246 1.590 1.810 1.00 0.00 O ATOM 236 CB SER A 20 8.639 2.874 -0.922 1.00 0.00 C ATOM 237 OG SER A 20 9.100 4.216 -0.789 1.00 0.00 O ATOM 0 H SER A 20 6.795 4.514 -1.250 1.00 0.00 H new ATOM 0 HA SER A 20 6.849 1.734 -0.684 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.338 2.200 -0.427 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.624 2.599 -1.977 1.00 0.00 H new ATOM 0 HG SER A 20 8.899 4.714 -1.609 1.00 0.00 H new ATOM 242 N LYS A 21 7.457 3.841 1.778 1.00 0.00 N ATOM 243 CA LYS A 21 7.541 3.965 3.224 1.00 0.00 C ATOM 244 C LYS A 21 6.333 3.275 3.862 1.00 0.00 C ATOM 245 O LYS A 21 6.412 2.799 4.993 1.00 0.00 O ATOM 246 CB LYS A 21 7.695 5.432 3.628 1.00 0.00 C ATOM 247 CG LYS A 21 9.157 5.768 3.928 1.00 0.00 C ATOM 248 CD LYS A 21 9.285 7.168 4.534 1.00 0.00 C ATOM 249 CE LYS A 21 10.311 8.004 3.768 1.00 0.00 C ATOM 250 NZ LYS A 21 10.324 9.396 4.269 1.00 0.00 N ATOM 0 H LYS A 21 7.514 4.724 1.270 1.00 0.00 H new ATOM 0 HA LYS A 21 8.432 3.460 3.598 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.328 6.074 2.827 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.083 5.637 4.507 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.569 5.031 4.617 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.743 5.710 3.011 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.316 7.667 4.514 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.582 7.090 5.580 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.302 7.563 3.877 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.074 7.996 2.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.026 9.950 3.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.382 9.819 4.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.573 9.399 5.279 1.00 0.00 H new ATOM 260 N GLU A 22 5.244 3.242 3.107 1.00 0.00 N ATOM 261 CA GLU A 22 4.023 2.618 3.584 1.00 0.00 C ATOM 262 C GLU A 22 4.078 1.105 3.366 1.00 0.00 C ATOM 263 O GLU A 22 3.827 0.330 4.288 1.00 0.00 O ATOM 264 CB GLU A 22 2.794 3.225 2.903 1.00 0.00 C ATOM 265 CG GLU A 22 2.637 4.702 3.272 1.00 0.00 C ATOM 266 CD GLU A 22 3.267 5.602 2.209 1.00 0.00 C ATOM 267 OE1 GLU A 22 2.574 5.861 1.200 1.00 0.00 O ATOM 268 OE2 GLU A 22 4.427 6.013 2.427 1.00 0.00 O ATOM 0 H GLU A 22 5.183 3.637 2.169 1.00 0.00 H new ATOM 0 HA GLU A 22 3.937 2.808 4.654 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.886 3.124 1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.901 2.675 3.199 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.579 4.944 3.378 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.105 4.891 4.238 1.00 0.00 H new ATOM 273 N MET A 23 4.409 0.728 2.139 1.00 0.00 N ATOM 274 CA MET A 23 4.502 -0.678 1.787 1.00 0.00 C ATOM 275 C MET A 23 5.366 -1.440 2.794 1.00 0.00 C ATOM 276 O MET A 23 5.086 -2.595 3.110 1.00 0.00 O ATOM 277 CB MET A 23 5.106 -0.816 0.388 1.00 0.00 C ATOM 278 CG MET A 23 4.121 -0.342 -0.683 1.00 0.00 C ATOM 279 SD MET A 23 2.633 -1.329 -0.625 1.00 0.00 S ATOM 280 CE MET A 23 3.023 -2.549 -1.868 1.00 0.00 C ATOM 0 H MET A 23 4.616 1.373 1.376 1.00 0.00 H new ATOM 0 HA MET A 23 3.499 -1.104 1.803 1.00 0.00 H new ATOM 0 HB2 MET A 23 6.025 -0.233 0.326 1.00 0.00 H new ATOM 0 HB3 MET A 23 5.375 -1.856 0.205 1.00 0.00 H new ATOM 0 HG2 MET A 23 3.877 0.708 -0.525 1.00 0.00 H new ATOM 0 HG3 MET A 23 4.579 -0.418 -1.669 1.00 0.00 H new ATOM 0 HE1 MET A 23 2.104 -2.891 -2.343 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.677 -2.107 -2.619 1.00 0.00 H new ATOM 0 HE3 MET A 23 3.527 -3.395 -1.402 1.00 0.00 H new ATOM 288 N GLU A 24 6.401 -0.762 3.270 1.00 0.00 N ATOM 289 CA GLU A 24 7.309 -1.360 4.233 1.00 0.00 C ATOM 290 C GLU A 24 6.590 -1.593 5.564 1.00 0.00 C ATOM 291 O GLU A 24 6.624 -2.698 6.106 1.00 0.00 O ATOM 292 CB GLU A 24 8.553 -0.491 4.427 1.00 0.00 C ATOM 293 CG GLU A 24 9.781 -1.144 3.790 1.00 0.00 C ATOM 294 CD GLU A 24 10.684 -1.770 4.854 1.00 0.00 C ATOM 295 OE1 GLU A 24 11.295 -0.987 5.611 1.00 0.00 O ATOM 296 OE2 GLU A 24 10.743 -3.018 4.885 1.00 0.00 O ATOM 0 H GLU A 24 6.630 0.196 3.006 1.00 0.00 H new ATOM 0 HA GLU A 24 7.637 -2.324 3.845 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.388 0.491 3.984 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.730 -0.335 5.491 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.464 -1.909 3.081 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.341 -0.399 3.225 1.00 0.00 H new ATOM 301 N CYS A 25 5.958 -0.537 6.053 1.00 0.00 N ATOM 302 CA CYS A 25 5.232 -0.612 7.309 1.00 0.00 C ATOM 303 C CYS A 25 4.177 -1.713 7.188 1.00 0.00 C ATOM 304 O CYS A 25 4.094 -2.595 8.043 1.00 0.00 O ATOM 305 CB CYS A 25 4.614 0.734 7.687 1.00 0.00 C ATOM 306 SG CYS A 25 4.665 0.959 9.502 1.00 0.00 S ATOM 0 H CYS A 25 5.934 0.377 5.601 1.00 0.00 H new ATOM 0 HA CYS A 25 5.921 -0.858 8.117 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.156 1.543 7.197 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.583 0.782 7.335 1.00 0.00 H new ATOM 0 HG CYS A 25 4.139 2.107 9.812 1.00 0.00 H new ATOM 311 N LEU A 26 3.396 -1.625 6.121 1.00 0.00 N ATOM 312 CA LEU A 26 2.349 -2.603 5.879 1.00 0.00 C ATOM 313 C LEU A 26 2.912 -4.011 6.087 1.00 0.00 C ATOM 314 O LEU A 26 2.358 -4.797 6.854 1.00 0.00 O ATOM 315 CB LEU A 26 1.726 -2.389 4.498 1.00 0.00 C ATOM 316 CG LEU A 26 0.745 -1.220 4.379 1.00 0.00 C ATOM 317 CD1 LEU A 26 0.410 -0.933 2.914 1.00 0.00 C ATOM 318 CD2 LEU A 26 -0.510 -1.469 5.217 1.00 0.00 C ATOM 0 H LEU A 26 3.467 -0.892 5.415 1.00 0.00 H new ATOM 0 HA LEU A 26 1.537 -2.475 6.595 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.530 -2.238 3.778 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.208 -3.303 4.209 1.00 0.00 H new ATOM 0 HG LEU A 26 1.226 -0.328 4.780 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.289 -0.098 2.857 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.323 -0.679 2.375 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.043 -1.817 2.465 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.190 -0.623 5.114 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.005 -2.376 4.871 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.231 -1.585 6.264 1.00 0.00 H new ATOM 329 N GLN A 27 4.006 -4.285 5.391 1.00 0.00 N ATOM 330 CA GLN A 27 4.650 -5.584 5.490 1.00 0.00 C ATOM 331 C GLN A 27 4.873 -5.954 6.958 1.00 0.00 C ATOM 332 O GLN A 27 4.427 -7.008 7.410 1.00 0.00 O ATOM 333 CB GLN A 27 5.968 -5.602 4.713 1.00 0.00 C ATOM 334 CG GLN A 27 5.942 -6.668 3.615 1.00 0.00 C ATOM 335 CD GLN A 27 6.717 -7.915 4.043 1.00 0.00 C ATOM 336 OE1 GLN A 27 6.632 -8.374 5.171 1.00 0.00 O ATOM 337 NE2 GLN A 27 7.474 -8.437 3.083 1.00 0.00 N ATOM 0 H GLN A 27 4.463 -3.630 4.756 1.00 0.00 H new ATOM 0 HA GLN A 27 3.993 -6.330 5.043 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.147 -4.622 4.270 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.794 -5.798 5.396 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.910 -6.937 3.389 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.374 -6.263 2.700 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.499 -8.003 2.160 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.030 -9.272 3.269 1.00 0.00 H new ATOM 344 N ALA A 28 5.563 -5.068 7.660 1.00 0.00 N ATOM 345 CA ALA A 28 5.851 -5.290 9.067 1.00 0.00 C ATOM 346 C ALA A 28 4.596 -5.821 9.763 1.00 0.00 C ATOM 347 O ALA A 28 4.639 -6.860 10.421 1.00 0.00 O ATOM 348 CB ALA A 28 6.360 -3.990 9.695 1.00 0.00 C ATOM 0 H ALA A 28 5.931 -4.195 7.281 1.00 0.00 H new ATOM 0 HA ALA A 28 6.635 -6.038 9.185 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.576 -4.156 10.750 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.268 -3.671 9.184 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.598 -3.216 9.598 1.00 0.00 H new ATOM 354 N MET A 29 3.508 -5.084 9.593 1.00 0.00 N ATOM 355 CA MET A 29 2.243 -5.468 10.197 1.00 0.00 C ATOM 356 C MET A 29 1.848 -6.888 9.785 1.00 0.00 C ATOM 357 O MET A 29 1.245 -7.620 10.568 1.00 0.00 O ATOM 358 CB MET A 29 1.151 -4.488 9.762 1.00 0.00 C ATOM 359 CG MET A 29 1.181 -3.220 10.618 1.00 0.00 C ATOM 360 SD MET A 29 -0.480 -2.622 10.882 1.00 0.00 S ATOM 361 CE MET A 29 -0.267 -0.907 10.433 1.00 0.00 C ATOM 0 H MET A 29 3.476 -4.224 9.046 1.00 0.00 H new ATOM 0 HA MET A 29 2.356 -5.442 11.281 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.289 -4.226 8.713 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.175 -4.965 9.846 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.658 -3.429 11.576 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.779 -2.453 10.125 1.00 0.00 H new ATOM 0 HE1 MET A 29 -1.197 -0.367 10.609 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.527 -0.469 11.037 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.001 -0.837 9.378 1.00 0.00 H new ATOM 369 N GLY A 30 2.202 -7.234 8.556 1.00 0.00 N ATOM 370 CA GLY A 30 1.892 -8.552 8.031 1.00 0.00 C ATOM 371 C GLY A 30 1.273 -8.455 6.635 1.00 0.00 C ATOM 372 O GLY A 30 1.145 -9.460 5.937 1.00 0.00 O ATOM 0 H GLY A 30 2.701 -6.624 7.909 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.800 -9.153 7.989 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.203 -9.062 8.704 1.00 0.00 H new ATOM 376 N PHE A 31 0.904 -7.236 6.270 1.00 0.00 N ATOM 377 CA PHE A 31 0.301 -6.994 4.970 1.00 0.00 C ATOM 378 C PHE A 31 1.320 -7.192 3.847 1.00 0.00 C ATOM 379 O PHE A 31 1.778 -6.225 3.240 1.00 0.00 O ATOM 380 CB PHE A 31 -0.173 -5.539 4.962 1.00 0.00 C ATOM 381 CG PHE A 31 -1.454 -5.297 5.762 1.00 0.00 C ATOM 382 CD1 PHE A 31 -2.606 -5.928 5.410 1.00 0.00 C ATOM 383 CD2 PHE A 31 -1.441 -4.450 6.826 1.00 0.00 C ATOM 384 CE1 PHE A 31 -3.795 -5.702 6.152 1.00 0.00 C ATOM 385 CE2 PHE A 31 -2.630 -4.225 7.570 1.00 0.00 C ATOM 386 CZ PHE A 31 -3.781 -4.856 7.217 1.00 0.00 C ATOM 0 H PHE A 31 1.011 -6.405 6.852 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.520 -7.691 4.805 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.619 -4.908 5.364 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.337 -5.227 3.931 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.616 -6.601 4.566 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.526 -3.948 7.105 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.710 -6.202 5.871 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.619 -3.553 8.415 1.00 0.00 H new ATOM 0 HZ PHE A 31 -4.685 -4.686 7.783 1.00 0.00 H new ATOM 395 N VAL A 32 1.647 -8.454 3.605 1.00 0.00 N ATOM 396 CA VAL A 32 2.604 -8.793 2.565 1.00 0.00 C ATOM 397 C VAL A 32 2.008 -8.449 1.198 1.00 0.00 C ATOM 398 O VAL A 32 2.721 -7.997 0.303 1.00 0.00 O ATOM 399 CB VAL A 32 3.011 -10.262 2.687 1.00 0.00 C ATOM 400 CG1 VAL A 32 3.587 -10.559 4.073 1.00 0.00 C ATOM 401 CG2 VAL A 32 1.831 -11.185 2.375 1.00 0.00 C ATOM 0 H VAL A 32 1.266 -9.253 4.111 1.00 0.00 H new ATOM 0 HA VAL A 32 3.516 -8.207 2.679 1.00 0.00 H new ATOM 0 HB VAL A 32 3.792 -10.455 1.952 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.868 -11.610 4.132 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.467 -9.938 4.242 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.837 -10.340 4.833 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.147 -12.224 2.469 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.020 -10.988 3.076 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.485 -11.002 1.358 1.00 0.00 H new ATOM 411 N ASN A 33 0.708 -8.673 1.081 1.00 0.00 N ATOM 412 CA ASN A 33 0.008 -8.393 -0.162 1.00 0.00 C ATOM 413 C ASN A 33 0.501 -7.061 -0.730 1.00 0.00 C ATOM 414 O ASN A 33 0.042 -5.997 -0.315 1.00 0.00 O ATOM 415 CB ASN A 33 -1.500 -8.281 0.069 1.00 0.00 C ATOM 416 CG ASN A 33 -2.260 -9.313 -0.765 1.00 0.00 C ATOM 417 OD1 ASN A 33 -2.085 -9.432 -1.966 1.00 0.00 O ATOM 418 ND2 ASN A 33 -3.114 -10.054 -0.063 1.00 0.00 N ATOM 0 H ASN A 33 0.120 -9.045 1.827 1.00 0.00 H new ATOM 0 HA ASN A 33 0.206 -9.212 -0.854 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.722 -8.428 1.126 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.838 -7.278 -0.191 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.669 -10.772 -0.529 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.214 -9.904 0.941 1.00 0.00 H new ATOM 424 N TYR A 34 1.430 -7.161 -1.668 1.00 0.00 N ATOM 425 CA TYR A 34 1.990 -5.977 -2.297 1.00 0.00 C ATOM 426 C TYR A 34 1.041 -5.419 -3.359 1.00 0.00 C ATOM 427 O TYR A 34 0.547 -4.300 -3.229 1.00 0.00 O ATOM 428 CB TYR A 34 3.284 -6.431 -2.976 1.00 0.00 C ATOM 429 CG TYR A 34 4.073 -5.299 -3.634 1.00 0.00 C ATOM 430 CD1 TYR A 34 4.861 -4.468 -2.863 1.00 0.00 C ATOM 431 CD2 TYR A 34 3.997 -5.106 -4.998 1.00 0.00 C ATOM 432 CE1 TYR A 34 5.604 -3.401 -3.483 1.00 0.00 C ATOM 433 CE2 TYR A 34 4.739 -4.039 -5.618 1.00 0.00 C ATOM 434 CZ TYR A 34 5.506 -3.239 -4.829 1.00 0.00 C ATOM 435 OH TYR A 34 6.208 -2.231 -5.415 1.00 0.00 O ATOM 0 H TYR A 34 1.810 -8.044 -2.008 1.00 0.00 H new ATOM 0 HA TYR A 34 2.158 -5.194 -1.558 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.918 -6.919 -2.236 1.00 0.00 H new ATOM 0 HB3 TYR A 34 3.042 -7.178 -3.732 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.920 -4.618 -1.795 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.380 -5.756 -5.601 1.00 0.00 H new ATOM 0 HE1 TYR A 34 6.225 -2.744 -2.892 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.688 -3.878 -6.685 1.00 0.00 H new ATOM 0 HH TYR A 34 6.240 -2.375 -6.384 1.00 0.00 H new ATOM 444 N ASN A 35 0.814 -6.225 -4.387 1.00 0.00 N ATOM 445 CA ASN A 35 -0.068 -5.826 -5.470 1.00 0.00 C ATOM 446 C ASN A 35 -1.344 -5.217 -4.886 1.00 0.00 C ATOM 447 O ASN A 35 -1.889 -4.262 -5.437 1.00 0.00 O ATOM 448 CB ASN A 35 -0.467 -7.029 -6.328 1.00 0.00 C ATOM 449 CG ASN A 35 -0.505 -6.656 -7.811 1.00 0.00 C ATOM 450 OD1 ASN A 35 -1.551 -6.419 -8.391 1.00 0.00 O ATOM 451 ND2 ASN A 35 0.691 -6.620 -8.390 1.00 0.00 N ATOM 0 H ASN A 35 1.226 -7.152 -4.492 1.00 0.00 H new ATOM 0 HA ASN A 35 0.464 -5.103 -6.088 1.00 0.00 H new ATOM 0 HB2 ASN A 35 0.242 -7.842 -6.172 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.445 -7.394 -6.016 1.00 0.00 H new ATOM 0 HD21 ASN A 35 0.772 -6.383 -9.379 1.00 0.00 H new ATOM 0 HD22 ASN A 35 1.528 -6.829 -7.846 1.00 0.00 H new ATOM 457 N ALA A 36 -1.783 -5.793 -3.777 1.00 0.00 N ATOM 458 CA ALA A 36 -2.984 -5.320 -3.112 1.00 0.00 C ATOM 459 C ALA A 36 -2.695 -3.974 -2.442 1.00 0.00 C ATOM 460 O ALA A 36 -3.286 -2.957 -2.802 1.00 0.00 O ATOM 461 CB ALA A 36 -3.466 -6.376 -2.114 1.00 0.00 C ATOM 0 H ALA A 36 -1.327 -6.584 -3.322 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.785 -5.164 -3.834 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -4.368 -6.020 -1.615 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.686 -7.303 -2.643 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.688 -6.557 -1.372 1.00 0.00 H new ATOM 467 N ASN A 37 -1.785 -4.013 -1.480 1.00 0.00 N ATOM 468 CA ASN A 37 -1.410 -2.810 -0.756 1.00 0.00 C ATOM 469 C ASN A 37 -1.239 -1.657 -1.747 1.00 0.00 C ATOM 470 O ASN A 37 -1.876 -0.614 -1.607 1.00 0.00 O ATOM 471 CB ASN A 37 -0.082 -3.001 -0.020 1.00 0.00 C ATOM 472 CG ASN A 37 -0.258 -3.907 1.201 1.00 0.00 C ATOM 473 OD1 ASN A 37 -1.339 -4.052 1.748 1.00 0.00 O ATOM 474 ND2 ASN A 37 0.861 -4.507 1.595 1.00 0.00 N ATOM 0 H ASN A 37 -1.296 -4.858 -1.185 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.196 -2.593 -0.032 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.654 -3.435 -0.697 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.307 -2.032 0.294 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.848 -5.133 2.400 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.733 -4.342 1.092 1.00 0.00 H new ATOM 480 N LEU A 38 -0.376 -1.884 -2.726 1.00 0.00 N ATOM 481 CA LEU A 38 -0.112 -0.876 -3.740 1.00 0.00 C ATOM 482 C LEU A 38 -1.437 -0.257 -4.193 1.00 0.00 C ATOM 483 O LEU A 38 -1.691 0.921 -3.948 1.00 0.00 O ATOM 484 CB LEU A 38 0.711 -1.471 -4.885 1.00 0.00 C ATOM 485 CG LEU A 38 2.007 -0.735 -5.230 1.00 0.00 C ATOM 486 CD1 LEU A 38 2.799 -1.490 -6.299 1.00 0.00 C ATOM 487 CD2 LEU A 38 1.723 0.712 -5.643 1.00 0.00 C ATOM 0 H LEU A 38 0.150 -2.751 -2.839 1.00 0.00 H new ATOM 0 HA LEU A 38 0.494 -0.069 -3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.958 -2.502 -4.631 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.086 -1.503 -5.777 1.00 0.00 H new ATOM 0 HG LEU A 38 2.628 -0.699 -4.335 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.715 -0.945 -6.526 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.050 -2.485 -5.931 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.197 -1.579 -7.203 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.661 1.213 -5.883 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.073 0.720 -6.518 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.232 1.235 -4.822 1.00 0.00 H new ATOM 498 N GLN A 39 -2.246 -1.079 -4.846 1.00 0.00 N ATOM 499 CA GLN A 39 -3.536 -0.626 -5.334 1.00 0.00 C ATOM 500 C GLN A 39 -4.266 0.169 -4.250 1.00 0.00 C ATOM 501 O GLN A 39 -4.471 1.374 -4.391 1.00 0.00 O ATOM 502 CB GLN A 39 -4.385 -1.806 -5.813 1.00 0.00 C ATOM 503 CG GLN A 39 -4.192 -2.048 -7.312 1.00 0.00 C ATOM 504 CD GLN A 39 -5.393 -2.784 -7.908 1.00 0.00 C ATOM 505 OE1 GLN A 39 -5.369 -3.983 -8.136 1.00 0.00 O ATOM 506 NE2 GLN A 39 -6.442 -2.003 -8.148 1.00 0.00 N ATOM 0 H GLN A 39 -2.032 -2.056 -5.048 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.369 0.031 -6.188 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.112 -2.704 -5.258 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.437 -1.610 -5.605 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.055 -1.095 -7.823 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.286 -2.631 -7.476 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.396 -1.007 -7.934 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -7.293 -2.400 -8.546 1.00 0.00 H new ATOM 513 N ALA A 40 -4.637 -0.537 -3.192 1.00 0.00 N ATOM 514 CA ALA A 40 -5.339 0.089 -2.084 1.00 0.00 C ATOM 515 C ALA A 40 -4.687 1.436 -1.768 1.00 0.00 C ATOM 516 O ALA A 40 -5.354 2.470 -1.776 1.00 0.00 O ATOM 517 CB ALA A 40 -5.339 -0.856 -0.880 1.00 0.00 C ATOM 0 H ALA A 40 -4.465 -1.536 -3.078 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.379 0.281 -2.348 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.865 -0.387 -0.049 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.840 -1.786 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.312 -1.069 -0.585 1.00 0.00 H new ATOM 523 N LEU A 41 -3.391 1.382 -1.499 1.00 0.00 N ATOM 524 CA LEU A 41 -2.641 2.585 -1.181 1.00 0.00 C ATOM 525 C LEU A 41 -2.997 3.682 -2.186 1.00 0.00 C ATOM 526 O LEU A 41 -3.523 4.728 -1.808 1.00 0.00 O ATOM 527 CB LEU A 41 -1.144 2.279 -1.108 1.00 0.00 C ATOM 528 CG LEU A 41 -0.615 1.838 0.259 1.00 0.00 C ATOM 529 CD1 LEU A 41 0.681 1.037 0.112 1.00 0.00 C ATOM 530 CD2 LEU A 41 -0.447 3.035 1.195 1.00 0.00 C ATOM 0 H LEU A 41 -2.841 0.523 -1.495 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.915 2.956 -0.193 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.918 1.497 -1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.596 3.169 -1.418 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.353 1.177 0.714 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.036 0.736 1.097 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.494 0.150 -0.493 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.437 1.654 -0.373 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.070 2.693 2.159 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.259 3.741 0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.410 3.525 1.335 1.00 0.00 H new ATOM 541 N ILE A 42 -2.694 3.407 -3.446 1.00 0.00 N ATOM 542 CA ILE A 42 -2.975 4.358 -4.508 1.00 0.00 C ATOM 543 C ILE A 42 -4.431 4.817 -4.404 1.00 0.00 C ATOM 544 O ILE A 42 -4.727 5.999 -4.575 1.00 0.00 O ATOM 545 CB ILE A 42 -2.614 3.762 -5.870 1.00 0.00 C ATOM 546 CG1 ILE A 42 -1.119 3.446 -5.951 1.00 0.00 C ATOM 547 CG2 ILE A 42 -3.068 4.678 -7.008 1.00 0.00 C ATOM 548 CD1 ILE A 42 -0.863 2.234 -6.850 1.00 0.00 C ATOM 0 H ILE A 42 -2.257 2.539 -3.755 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.352 5.246 -4.399 1.00 0.00 H new ATOM 0 HB ILE A 42 -3.150 2.819 -5.983 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.581 4.311 -6.339 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.730 3.251 -4.952 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.799 4.230 -7.965 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -4.149 4.809 -6.960 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.580 5.648 -6.911 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.207 2.031 -6.891 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.382 1.365 -6.446 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.231 2.442 -7.855 1.00 0.00 H new ATOM 559 N ALA A 43 -5.302 3.858 -4.125 1.00 0.00 N ATOM 560 CA ALA A 43 -6.720 4.148 -3.997 1.00 0.00 C ATOM 561 C ALA A 43 -6.931 5.135 -2.846 1.00 0.00 C ATOM 562 O ALA A 43 -7.916 5.871 -2.829 1.00 0.00 O ATOM 563 CB ALA A 43 -7.492 2.843 -3.796 1.00 0.00 C ATOM 0 H ALA A 43 -5.053 2.879 -3.984 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.101 4.614 -4.906 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.556 3.061 -3.700 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.331 2.189 -4.653 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.140 2.348 -2.891 1.00 0.00 H new ATOM 569 N THR A 44 -5.991 5.115 -1.913 1.00 0.00 N ATOM 570 CA THR A 44 -6.063 5.999 -0.761 1.00 0.00 C ATOM 571 C THR A 44 -4.967 7.064 -0.837 1.00 0.00 C ATOM 572 O THR A 44 -4.756 7.813 0.116 1.00 0.00 O ATOM 573 CB THR A 44 -5.984 5.137 0.501 1.00 0.00 C ATOM 574 OG1 THR A 44 -4.740 4.454 0.380 1.00 0.00 O ATOM 575 CG2 THR A 44 -7.026 4.016 0.510 1.00 0.00 C ATOM 0 H THR A 44 -5.176 4.502 -1.931 1.00 0.00 H new ATOM 0 HA THR A 44 -7.005 6.547 -0.741 1.00 0.00 H new ATOM 0 HB THR A 44 -6.121 5.768 1.379 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.180 4.910 -0.283 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.927 3.434 1.427 1.00 0.00 H new ATOM 0 HG22 THR A 44 -8.026 4.448 0.461 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.869 3.366 -0.351 1.00 0.00 H new ATOM 583 N ASP A 45 -4.298 7.099 -1.980 1.00 0.00 N ATOM 584 CA ASP A 45 -3.230 8.060 -2.194 1.00 0.00 C ATOM 585 C ASP A 45 -2.306 8.067 -0.975 1.00 0.00 C ATOM 586 O ASP A 45 -2.343 8.996 -0.169 1.00 0.00 O ATOM 587 CB ASP A 45 -3.788 9.473 -2.372 1.00 0.00 C ATOM 588 CG ASP A 45 -3.943 9.929 -3.825 1.00 0.00 C ATOM 589 OD1 ASP A 45 -3.787 9.061 -4.711 1.00 0.00 O ATOM 590 OD2 ASP A 45 -4.216 11.133 -4.016 1.00 0.00 O ATOM 0 H ASP A 45 -4.475 6.476 -2.768 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.690 7.770 -3.095 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.761 9.527 -1.884 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -3.133 10.174 -1.855 1.00 0.00 H new ATOM 594 N GLY A 46 -1.497 7.022 -0.879 1.00 0.00 N ATOM 595 CA GLY A 46 -0.565 6.897 0.228 1.00 0.00 C ATOM 596 C GLY A 46 -1.265 7.140 1.566 1.00 0.00 C ATOM 597 O GLY A 46 -1.123 8.208 2.160 1.00 0.00 O ATOM 0 H GLY A 46 -1.468 6.254 -1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -0.120 5.902 0.222 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.249 7.611 0.105 1.00 0.00 H new ATOM 601 N ASP A 47 -2.008 6.133 2.001 1.00 0.00 N ATOM 602 CA ASP A 47 -2.731 6.225 3.258 1.00 0.00 C ATOM 603 C ASP A 47 -2.716 4.861 3.950 1.00 0.00 C ATOM 604 O ASP A 47 -3.481 3.968 3.589 1.00 0.00 O ATOM 605 CB ASP A 47 -4.190 6.621 3.026 1.00 0.00 C ATOM 606 CG ASP A 47 -4.605 7.957 3.645 1.00 0.00 C ATOM 607 OD1 ASP A 47 -5.019 7.932 4.823 1.00 0.00 O ATOM 608 OD2 ASP A 47 -4.496 8.974 2.925 1.00 0.00 O ATOM 0 H ASP A 47 -2.125 5.249 1.505 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.245 6.983 3.872 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.373 6.663 1.952 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.832 5.837 3.428 1.00 0.00 H new ATOM 612 N THR A 48 -1.837 4.743 4.935 1.00 0.00 N ATOM 613 CA THR A 48 -1.712 3.503 5.682 1.00 0.00 C ATOM 614 C THR A 48 -3.016 3.190 6.418 1.00 0.00 C ATOM 615 O THR A 48 -3.671 2.188 6.131 1.00 0.00 O ATOM 616 CB THR A 48 -0.505 3.631 6.613 1.00 0.00 C ATOM 617 OG1 THR A 48 -0.588 4.965 7.107 1.00 0.00 O ATOM 618 CG2 THR A 48 0.825 3.596 5.856 1.00 0.00 C ATOM 0 H THR A 48 -1.205 5.486 5.233 1.00 0.00 H new ATOM 0 HA THR A 48 -1.539 2.657 5.017 1.00 0.00 H new ATOM 0 HB THR A 48 -0.526 2.826 7.347 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.157 5.133 7.721 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.649 3.690 6.563 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.914 2.651 5.320 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.861 4.421 5.145 1.00 0.00 H new ATOM 626 N ASN A 49 -3.355 4.065 7.353 1.00 0.00 N ATOM 627 CA ASN A 49 -4.570 3.895 8.133 1.00 0.00 C ATOM 628 C ASN A 49 -5.697 3.421 7.214 1.00 0.00 C ATOM 629 O ASN A 49 -6.262 2.347 7.421 1.00 0.00 O ATOM 630 CB ASN A 49 -5.004 5.216 8.772 1.00 0.00 C ATOM 631 CG ASN A 49 -4.645 5.249 10.258 1.00 0.00 C ATOM 632 OD1 ASN A 49 -3.684 4.644 10.705 1.00 0.00 O ATOM 633 ND2 ASN A 49 -5.468 5.988 10.997 1.00 0.00 N ATOM 0 H ASN A 49 -2.810 4.894 7.588 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.369 3.165 8.917 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -4.522 6.048 8.259 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -6.079 5.347 8.651 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -5.313 6.074 12.001 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -6.254 6.469 10.559 1.00 0.00 H new ATOM 639 N ALA A 50 -5.993 4.245 6.219 1.00 0.00 N ATOM 640 CA ALA A 50 -7.044 3.923 5.268 1.00 0.00 C ATOM 641 C ALA A 50 -6.739 2.573 4.615 1.00 0.00 C ATOM 642 O ALA A 50 -7.601 1.697 4.560 1.00 0.00 O ATOM 643 CB ALA A 50 -7.168 5.052 4.243 1.00 0.00 C ATOM 0 H ALA A 50 -5.524 5.135 6.051 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.006 3.835 5.774 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -7.956 4.811 3.530 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -7.414 5.983 4.755 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -6.222 5.168 3.713 1.00 0.00 H new ATOM 649 N ALA A 51 -5.510 2.448 4.136 1.00 0.00 N ATOM 650 CA ALA A 51 -5.081 1.219 3.489 1.00 0.00 C ATOM 651 C ALA A 51 -5.435 0.028 4.380 1.00 0.00 C ATOM 652 O ALA A 51 -6.096 -0.910 3.937 1.00 0.00 O ATOM 653 CB ALA A 51 -3.584 1.298 3.187 1.00 0.00 C ATOM 0 H ALA A 51 -4.798 3.177 4.183 1.00 0.00 H new ATOM 0 HA ALA A 51 -5.598 1.084 2.539 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.262 0.377 2.702 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.390 2.143 2.526 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.032 1.431 4.117 1.00 0.00 H new ATOM 659 N ILE A 52 -4.978 0.103 5.622 1.00 0.00 N ATOM 660 CA ILE A 52 -5.237 -0.958 6.580 1.00 0.00 C ATOM 661 C ILE A 52 -6.744 -1.213 6.657 1.00 0.00 C ATOM 662 O ILE A 52 -7.213 -2.295 6.305 1.00 0.00 O ATOM 663 CB ILE A 52 -4.600 -0.627 7.932 1.00 0.00 C ATOM 664 CG1 ILE A 52 -3.074 -0.585 7.823 1.00 0.00 C ATOM 665 CG2 ILE A 52 -5.071 -1.602 9.013 1.00 0.00 C ATOM 666 CD1 ILE A 52 -2.526 0.752 8.326 1.00 0.00 C ATOM 0 H ILE A 52 -4.430 0.882 5.986 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.772 -1.888 6.253 1.00 0.00 H new ATOM 0 HB ILE A 52 -4.929 0.368 8.231 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.642 -1.401 8.403 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.775 -0.738 6.786 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.604 -1.345 9.964 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -6.155 -1.539 9.113 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.791 -2.618 8.734 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.440 0.756 8.238 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.942 1.563 7.729 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.806 0.890 9.370 1.00 0.00 H new ATOM 677 N TYR A 53 -7.461 -0.199 7.119 1.00 0.00 N ATOM 678 CA TYR A 53 -8.905 -0.299 7.246 1.00 0.00 C ATOM 679 C TYR A 53 -9.505 -1.081 6.076 1.00 0.00 C ATOM 680 O TYR A 53 -10.309 -1.989 6.279 1.00 0.00 O ATOM 681 CB TYR A 53 -9.432 1.137 7.208 1.00 0.00 C ATOM 682 CG TYR A 53 -10.949 1.238 7.036 1.00 0.00 C ATOM 683 CD1 TYR A 53 -11.786 0.906 8.083 1.00 0.00 C ATOM 684 CD2 TYR A 53 -11.481 1.660 5.835 1.00 0.00 C ATOM 685 CE1 TYR A 53 -13.214 1.002 7.921 1.00 0.00 C ATOM 686 CE2 TYR A 53 -12.909 1.756 5.673 1.00 0.00 C ATOM 687 CZ TYR A 53 -13.705 1.421 6.723 1.00 0.00 C ATOM 688 OH TYR A 53 -15.053 1.511 6.570 1.00 0.00 O ATOM 0 H TYR A 53 -7.068 0.696 7.410 1.00 0.00 H new ATOM 0 HA TYR A 53 -9.175 -0.819 8.165 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -9.147 1.643 8.131 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -8.947 1.670 6.390 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -11.370 0.574 9.023 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -10.826 1.919 5.016 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -13.880 0.747 8.732 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -13.338 2.087 4.739 1.00 0.00 H new ATOM 0 HH TYR A 53 -15.259 1.824 5.665 1.00 0.00 H new ATOM 697 N LYS A 54 -9.090 -0.700 4.877 1.00 0.00 N ATOM 698 CA LYS A 54 -9.577 -1.354 3.674 1.00 0.00 C ATOM 699 C LYS A 54 -9.112 -2.812 3.667 1.00 0.00 C ATOM 700 O LYS A 54 -9.931 -3.729 3.653 1.00 0.00 O ATOM 701 CB LYS A 54 -9.158 -0.569 2.430 1.00 0.00 C ATOM 702 CG LYS A 54 -10.170 0.533 2.109 1.00 0.00 C ATOM 703 CD LYS A 54 -10.000 1.034 0.674 1.00 0.00 C ATOM 704 CE LYS A 54 -10.562 2.449 0.517 1.00 0.00 C ATOM 705 NZ LYS A 54 -11.797 2.427 -0.299 1.00 0.00 N ATOM 0 H LYS A 54 -8.422 0.053 4.713 1.00 0.00 H new ATOM 0 HA LYS A 54 -10.667 -1.367 3.662 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -8.174 -0.129 2.588 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.071 -1.246 1.580 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.182 0.153 2.248 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.043 1.362 2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.944 1.026 0.405 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.509 0.358 -0.014 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -10.775 2.874 1.498 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -9.819 3.092 0.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -12.166 3.394 -0.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.584 2.041 -1.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.510 1.830 0.166 1.00 0.00 H new ATOM 715 N LEU A 55 -7.798 -2.979 3.678 1.00 0.00 N ATOM 716 CA LEU A 55 -7.213 -4.309 3.673 1.00 0.00 C ATOM 717 C LEU A 55 -7.933 -5.183 4.704 1.00 0.00 C ATOM 718 O LEU A 55 -8.193 -6.358 4.453 1.00 0.00 O ATOM 719 CB LEU A 55 -5.700 -4.231 3.884 1.00 0.00 C ATOM 720 CG LEU A 55 -4.924 -3.387 2.870 1.00 0.00 C ATOM 721 CD1 LEU A 55 -3.750 -2.669 3.538 1.00 0.00 C ATOM 722 CD2 LEU A 55 -4.474 -4.238 1.681 1.00 0.00 C ATOM 0 H LEU A 55 -7.122 -2.215 3.690 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.352 -4.781 2.701 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.512 -3.830 4.880 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.298 -5.244 3.867 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.592 -2.618 2.482 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.216 -2.077 2.795 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.124 -2.013 4.324 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -3.072 -3.405 3.971 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -3.925 -3.615 0.975 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -3.829 -5.043 2.033 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.347 -4.663 1.187 1.00 0.00 H new ATOM 733 N LYS A 56 -8.235 -4.572 5.840 1.00 0.00 N ATOM 734 CA LYS A 56 -8.920 -5.279 6.909 1.00 0.00 C ATOM 735 C LYS A 56 -10.253 -5.818 6.387 1.00 0.00 C ATOM 736 O LYS A 56 -10.514 -7.018 6.463 1.00 0.00 O ATOM 737 CB LYS A 56 -9.060 -4.381 8.140 1.00 0.00 C ATOM 738 CG LYS A 56 -7.749 -4.318 8.925 1.00 0.00 C ATOM 739 CD LYS A 56 -8.001 -4.465 10.428 1.00 0.00 C ATOM 740 CE LYS A 56 -7.457 -3.258 11.195 1.00 0.00 C ATOM 741 NZ LYS A 56 -8.542 -2.292 11.478 1.00 0.00 N ATOM 0 H LYS A 56 -8.018 -3.596 6.044 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.334 -6.139 7.234 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -9.351 -3.377 7.831 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -9.855 -4.760 8.782 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -7.080 -5.109 8.586 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -7.248 -3.370 8.728 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -9.070 -4.566 10.613 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -7.527 -5.376 10.793 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -7.003 -3.588 12.129 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -6.673 -2.773 10.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -8.156 -1.479 11.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -8.957 -1.964 10.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -9.277 -2.753 12.052 1.00 0.00 H new ATOM 751 N SER A 57 -11.061 -4.906 5.867 1.00 0.00 N ATOM 752 CA SER A 57 -12.360 -5.275 5.332 1.00 0.00 C ATOM 753 C SER A 57 -12.189 -6.265 4.178 1.00 0.00 C ATOM 754 O SER A 57 -12.778 -7.345 4.188 1.00 0.00 O ATOM 755 CB SER A 57 -13.134 -4.042 4.862 1.00 0.00 C ATOM 756 OG SER A 57 -12.592 -3.497 3.661 1.00 0.00 O ATOM 0 H SER A 57 -10.841 -3.912 5.805 1.00 0.00 H new ATOM 0 HA SER A 57 -12.934 -5.749 6.128 1.00 0.00 H new ATOM 0 HB2 SER A 57 -14.178 -4.309 4.700 1.00 0.00 H new ATOM 0 HB3 SER A 57 -13.117 -3.283 5.644 1.00 0.00 H new ATOM 0 HG SER A 57 -11.636 -3.322 3.784 1.00 0.00 H new