USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 461 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 27 HIS : no HE2:sc= -9.23! C(o=-9.4!,f=-21!) USER MOD Set 1.2: A 30 ASN : amide:sc= -0.166 X(o=-9.4,f=-9.4) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -140:sc= 0 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.0251 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 64:sc= 0.129 USER MOD Single : A 36 GLN : amide:sc= -0.0167 K(o=-0.017,f=-1.7!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 85:sc= -1.96! USER MOD Single : A 43 GLN : amide:sc= -0.175 K(o=-0.18,f=-0.98) USER MOD Single : A 44 GLN : amide:sc= -0.495 K(o=-0.49,f=-1.6) USER MOD Single : A 45 THR OG1 : rot -75:sc= 0.444 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.0067) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.261 K(o=-0.26,f=-0.79) USER MOD Single : A 53 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.0186 F(o=-0.88,f=-0.019) USER MOD Single : A 58 ASN :FLIP amide:sc= -9.33! C(o=-12!,f=-9.3!) USER MOD ----------------------------------------------------------------- ATOM 174 N LEU A 12 7.104 6.639 -2.918 1.00 0.00 N ATOM 175 CA LEU A 12 6.544 7.620 -1.952 1.00 0.00 C ATOM 176 C LEU A 12 7.478 7.752 -0.735 1.00 0.00 C ATOM 177 O LEU A 12 8.385 6.963 -0.558 1.00 0.00 O ATOM 178 CB LEU A 12 5.156 7.145 -1.490 1.00 0.00 C ATOM 179 CG LEU A 12 4.438 6.414 -2.627 1.00 0.00 C ATOM 180 CD1 LEU A 12 3.041 5.979 -2.151 1.00 0.00 C ATOM 181 CD2 LEU A 12 4.307 7.355 -3.828 1.00 0.00 C ATOM 0 HA LEU A 12 6.455 8.592 -2.437 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.259 6.483 -0.630 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.562 7.999 -1.165 1.00 0.00 H new ATOM 0 HG LEU A 12 5.009 5.533 -2.919 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.527 5.458 -2.959 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.140 5.312 -1.294 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.465 6.858 -1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.796 6.839 -4.641 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.733 8.235 -3.540 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.299 7.662 -4.160 1.00 0.00 H new ATOM 193 N PRO A 13 7.245 8.735 0.106 1.00 0.00 N ATOM 194 CA PRO A 13 8.072 8.970 1.330 1.00 0.00 C ATOM 195 C PRO A 13 8.044 7.787 2.310 1.00 0.00 C ATOM 196 O PRO A 13 7.091 7.037 2.387 1.00 0.00 O ATOM 197 CB PRO A 13 7.440 10.227 1.967 1.00 0.00 C ATOM 198 CG PRO A 13 6.692 10.884 0.857 1.00 0.00 C ATOM 199 CD PRO A 13 6.179 9.750 -0.007 1.00 0.00 C ATOM 0 HA PRO A 13 9.126 9.092 1.081 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.775 9.962 2.789 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.203 10.889 2.376 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.870 11.489 1.241 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.339 11.551 0.287 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.222 9.371 0.352 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.030 10.065 -1.040 1.00 0.00 H new ATOM 207 N LYS A 14 9.101 7.627 3.057 1.00 0.00 N ATOM 208 CA LYS A 14 9.177 6.508 4.042 1.00 0.00 C ATOM 209 C LYS A 14 7.978 6.569 4.991 1.00 0.00 C ATOM 210 O LYS A 14 7.446 5.557 5.404 1.00 0.00 O ATOM 211 CB LYS A 14 10.477 6.645 4.850 1.00 0.00 C ATOM 212 CG LYS A 14 10.474 7.964 5.640 1.00 0.00 C ATOM 213 CD LYS A 14 11.811 8.127 6.366 1.00 0.00 C ATOM 214 CE LYS A 14 11.817 9.447 7.143 1.00 0.00 C ATOM 215 NZ LYS A 14 13.124 9.606 7.841 1.00 0.00 N ATOM 0 H LYS A 14 9.924 8.229 3.028 1.00 0.00 H new ATOM 0 HA LYS A 14 9.164 5.554 3.514 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.579 5.803 5.534 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.336 6.616 4.179 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.310 8.804 4.965 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.655 7.968 6.359 1.00 0.00 H new ATOM 0 HD2 LYS A 14 11.970 7.292 7.048 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.630 8.113 5.647 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.652 10.283 6.463 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.002 9.459 7.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.129 10.502 8.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.264 8.815 8.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.893 9.612 7.141 1.00 0.00 H new ATOM 229 N GLU A 15 7.554 7.748 5.345 1.00 0.00 N ATOM 230 CA GLU A 15 6.395 7.882 6.274 1.00 0.00 C ATOM 231 C GLU A 15 5.156 7.255 5.636 1.00 0.00 C ATOM 232 O GLU A 15 4.432 6.503 6.258 1.00 0.00 O ATOM 233 CB GLU A 15 6.130 9.370 6.529 1.00 0.00 C ATOM 234 CG GLU A 15 7.307 9.994 7.283 1.00 0.00 C ATOM 235 CD GLU A 15 7.423 9.360 8.671 1.00 0.00 C ATOM 236 OE1 GLU A 15 6.437 8.810 9.132 1.00 0.00 O ATOM 237 OE2 GLU A 15 8.495 9.437 9.249 1.00 0.00 O ATOM 0 H GLU A 15 7.960 8.629 5.031 1.00 0.00 H new ATOM 0 HA GLU A 15 6.617 7.376 7.214 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.980 9.888 5.582 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.214 9.490 7.107 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.231 9.842 6.725 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.163 11.071 7.375 1.00 0.00 H new ATOM 244 N SER A 16 4.913 7.559 4.395 1.00 0.00 N ATOM 245 CA SER A 16 3.727 6.984 3.697 1.00 0.00 C ATOM 246 C SER A 16 3.893 5.467 3.586 1.00 0.00 C ATOM 247 O SER A 16 2.957 4.708 3.751 1.00 0.00 O ATOM 248 CB SER A 16 3.625 7.586 2.296 1.00 0.00 C ATOM 249 OG SER A 16 2.466 7.077 1.651 1.00 0.00 O ATOM 0 H SER A 16 5.486 8.184 3.828 1.00 0.00 H new ATOM 0 HA SER A 16 2.822 7.213 4.260 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.574 8.673 2.357 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.515 7.341 1.717 1.00 0.00 H new ATOM 0 HG SER A 16 2.669 6.894 0.710 1.00 0.00 H new ATOM 255 N VAL A 17 5.086 5.024 3.301 1.00 0.00 N ATOM 256 CA VAL A 17 5.339 3.559 3.168 1.00 0.00 C ATOM 257 C VAL A 17 5.026 2.870 4.496 1.00 0.00 C ATOM 258 O VAL A 17 4.406 1.825 4.540 1.00 0.00 O ATOM 259 CB VAL A 17 6.811 3.329 2.813 1.00 0.00 C ATOM 260 CG1 VAL A 17 7.123 1.829 2.840 1.00 0.00 C ATOM 261 CG2 VAL A 17 7.089 3.881 1.413 1.00 0.00 C ATOM 0 H VAL A 17 5.903 5.617 3.153 1.00 0.00 H new ATOM 0 HA VAL A 17 4.705 3.148 2.383 1.00 0.00 H new ATOM 0 HB VAL A 17 7.441 3.841 3.541 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.171 1.671 2.587 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.927 1.434 3.837 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.493 1.313 2.115 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.136 3.718 1.159 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.456 3.370 0.688 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.873 4.949 1.394 1.00 0.00 H new ATOM 271 N GLN A 18 5.453 3.447 5.583 1.00 0.00 N ATOM 272 CA GLN A 18 5.181 2.832 6.914 1.00 0.00 C ATOM 273 C GLN A 18 3.669 2.779 7.154 1.00 0.00 C ATOM 274 O GLN A 18 3.135 1.785 7.607 1.00 0.00 O ATOM 275 CB GLN A 18 5.833 3.691 8.001 1.00 0.00 C ATOM 276 CG GLN A 18 7.351 3.515 7.952 1.00 0.00 C ATOM 277 CD GLN A 18 8.013 4.428 8.987 1.00 0.00 C ATOM 278 OE1 GLN A 18 7.317 5.385 9.540 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 9.177 4.271 9.296 1.00 0.00 N flip ATOM 0 H GLN A 18 5.980 4.320 5.609 1.00 0.00 H new ATOM 0 HA GLN A 18 5.589 1.822 6.942 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.573 4.739 7.855 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.455 3.403 8.982 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.612 2.476 8.151 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.722 3.752 6.955 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.723 3.524 8.866 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.609 4.886 9.986 1.00 0.00 H new ATOM 288 N ILE A 19 2.978 3.844 6.858 1.00 0.00 N ATOM 289 CA ILE A 19 1.500 3.860 7.065 1.00 0.00 C ATOM 290 C ILE A 19 0.835 2.857 6.116 1.00 0.00 C ATOM 291 O ILE A 19 -0.026 2.088 6.499 1.00 0.00 O ATOM 292 CB ILE A 19 0.971 5.268 6.767 1.00 0.00 C ATOM 293 CG1 ILE A 19 1.494 6.244 7.826 1.00 0.00 C ATOM 294 CG2 ILE A 19 -0.560 5.263 6.795 1.00 0.00 C ATOM 295 CD1 ILE A 19 1.196 7.684 7.400 1.00 0.00 C ATOM 0 H ILE A 19 3.372 4.706 6.481 1.00 0.00 H new ATOM 0 HA ILE A 19 1.271 3.586 8.095 1.00 0.00 H new ATOM 0 HB ILE A 19 1.313 5.579 5.780 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.026 6.036 8.788 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.568 6.109 7.958 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.931 6.266 6.583 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.935 4.570 6.042 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.905 4.950 7.780 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.571 8.372 8.158 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.685 7.891 6.448 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.120 7.816 7.291 1.00 0.00 H new ATOM 307 N LEU A 20 1.236 2.866 4.876 1.00 0.00 N ATOM 308 CA LEU A 20 0.644 1.924 3.880 1.00 0.00 C ATOM 309 C LEU A 20 1.036 0.492 4.233 1.00 0.00 C ATOM 310 O LEU A 20 0.251 -0.431 4.121 1.00 0.00 O ATOM 311 CB LEU A 20 1.173 2.267 2.485 1.00 0.00 C ATOM 312 CG LEU A 20 0.615 3.625 2.032 1.00 0.00 C ATOM 313 CD1 LEU A 20 1.299 4.045 0.726 1.00 0.00 C ATOM 314 CD2 LEU A 20 -0.911 3.531 1.816 1.00 0.00 C ATOM 0 H LEU A 20 1.953 3.489 4.505 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.442 2.015 3.894 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.262 2.298 2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.884 1.491 1.776 1.00 0.00 H new ATOM 0 HG LEU A 20 0.813 4.368 2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.905 5.008 0.402 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.374 4.129 0.889 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.106 3.297 -0.043 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.293 4.500 1.495 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.125 2.785 1.051 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.393 3.241 2.750 1.00 0.00 H new ATOM 326 N ARG A 21 2.252 0.303 4.652 1.00 0.00 N ATOM 327 CA ARG A 21 2.721 -1.064 5.013 1.00 0.00 C ATOM 328 C ARG A 21 1.870 -1.612 6.158 1.00 0.00 C ATOM 329 O ARG A 21 1.487 -2.766 6.167 1.00 0.00 O ATOM 330 CB ARG A 21 4.185 -0.988 5.461 1.00 0.00 C ATOM 331 CG ARG A 21 4.711 -2.396 5.756 1.00 0.00 C ATOM 332 CD ARG A 21 6.182 -2.317 6.168 1.00 0.00 C ATOM 333 NE ARG A 21 6.681 -3.687 6.500 1.00 0.00 N ATOM 334 CZ ARG A 21 7.179 -4.461 5.572 1.00 0.00 C ATOM 335 NH1 ARG A 21 7.244 -4.056 4.333 1.00 0.00 N ATOM 336 NH2 ARG A 21 7.610 -5.651 5.889 1.00 0.00 N ATOM 0 H ARG A 21 2.948 1.041 4.762 1.00 0.00 H new ATOM 0 HA ARG A 21 2.631 -1.722 4.149 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.789 -0.520 4.684 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.271 -0.364 6.351 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.124 -2.855 6.551 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.603 -3.028 4.874 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.775 -1.889 5.360 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.295 -1.659 7.029 1.00 0.00 H new ATOM 0 HE ARG A 21 6.632 -4.022 7.462 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.904 -3.128 4.081 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.634 -4.668 3.616 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.557 -5.972 6.856 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.000 -6.260 5.170 1.00 0.00 H new ATOM 350 N ASP A 22 1.584 -0.795 7.131 1.00 0.00 N ATOM 351 CA ASP A 22 0.769 -1.264 8.289 1.00 0.00 C ATOM 352 C ASP A 22 -0.604 -1.732 7.809 1.00 0.00 C ATOM 353 O ASP A 22 -1.024 -2.840 8.096 1.00 0.00 O ATOM 354 CB ASP A 22 0.574 -0.098 9.263 1.00 0.00 C ATOM 355 CG ASP A 22 1.895 0.219 9.961 1.00 0.00 C ATOM 356 OD1 ASP A 22 2.803 -0.589 9.860 1.00 0.00 O ATOM 357 OD2 ASP A 22 1.976 1.263 10.585 1.00 0.00 O ATOM 0 H ASP A 22 1.879 0.180 7.176 1.00 0.00 H new ATOM 0 HA ASP A 22 1.284 -2.091 8.778 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.216 0.780 8.726 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.186 -0.352 10.001 1.00 0.00 H new ATOM 362 N TRP A 23 -1.289 -0.900 7.071 1.00 0.00 N ATOM 363 CA TRP A 23 -2.625 -1.283 6.561 1.00 0.00 C ATOM 364 C TRP A 23 -2.473 -2.545 5.741 1.00 0.00 C ATOM 365 O TRP A 23 -3.312 -3.416 5.758 1.00 0.00 O ATOM 366 CB TRP A 23 -3.184 -0.165 5.668 1.00 0.00 C ATOM 367 CG TRP A 23 -4.541 -0.548 5.161 1.00 0.00 C ATOM 368 CD1 TRP A 23 -5.708 -0.269 5.787 1.00 0.00 C ATOM 369 CD2 TRP A 23 -4.890 -1.277 3.949 1.00 0.00 C ATOM 370 NE1 TRP A 23 -6.750 -0.777 5.036 1.00 0.00 N ATOM 371 CE2 TRP A 23 -6.297 -1.408 3.894 1.00 0.00 C ATOM 372 CE3 TRP A 23 -4.130 -1.828 2.904 1.00 0.00 C ATOM 373 CZ2 TRP A 23 -6.930 -2.064 2.836 1.00 0.00 C ATOM 374 CZ3 TRP A 23 -4.763 -2.490 1.837 1.00 0.00 C ATOM 375 CH2 TRP A 23 -6.160 -2.609 1.806 1.00 0.00 C ATOM 0 H TRP A 23 -0.974 0.032 6.801 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.309 -1.446 7.394 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.246 0.766 6.232 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.510 0.014 4.830 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.808 0.264 6.721 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.734 -0.696 5.293 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.053 -1.743 2.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.006 -2.149 2.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.170 -2.909 1.037 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.640 -3.122 0.986 1.00 0.00 H new ATOM 386 N LEU A 24 -1.443 -2.633 4.959 1.00 0.00 N ATOM 387 CA LEU A 24 -1.315 -3.847 4.083 1.00 0.00 C ATOM 388 C LEU A 24 -0.917 -5.147 4.854 1.00 0.00 C ATOM 389 O LEU A 24 -1.536 -6.172 4.635 1.00 0.00 O ATOM 390 CB LEU A 24 -0.408 -3.537 2.873 1.00 0.00 C ATOM 391 CG LEU A 24 -0.278 -4.771 1.965 1.00 0.00 C ATOM 392 CD1 LEU A 24 -1.662 -5.203 1.438 1.00 0.00 C ATOM 393 CD2 LEU A 24 0.626 -4.428 0.772 1.00 0.00 C ATOM 0 H LEU A 24 -0.696 -1.943 4.880 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.308 -4.079 3.699 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.821 -2.703 2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.578 -3.229 3.220 1.00 0.00 H new ATOM 0 HG LEU A 24 0.153 -5.588 2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.551 -6.078 0.797 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.311 -5.449 2.279 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.104 -4.388 0.865 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.721 -5.300 0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.188 -3.604 0.208 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.612 -4.136 1.134 1.00 0.00 H new ATOM 405 N TYR A 25 0.024 -5.207 5.806 1.00 0.00 N ATOM 406 CA TYR A 25 0.222 -6.573 6.474 1.00 0.00 C ATOM 407 C TYR A 25 -1.134 -7.044 7.023 1.00 0.00 C ATOM 408 O TYR A 25 -1.586 -8.135 6.748 1.00 0.00 O ATOM 409 CB TYR A 25 1.206 -6.577 7.670 1.00 0.00 C ATOM 410 CG TYR A 25 1.228 -7.976 8.312 1.00 0.00 C ATOM 411 CD1 TYR A 25 1.942 -9.023 7.708 1.00 0.00 C ATOM 412 CD2 TYR A 25 0.530 -8.219 9.511 1.00 0.00 C ATOM 413 CE1 TYR A 25 1.958 -10.298 8.296 1.00 0.00 C ATOM 414 CE2 TYR A 25 0.547 -9.493 10.094 1.00 0.00 C ATOM 415 CZ TYR A 25 1.263 -10.532 9.487 1.00 0.00 C ATOM 416 OH TYR A 25 1.289 -11.786 10.066 1.00 0.00 O ATOM 0 H TYR A 25 0.617 -4.442 6.129 1.00 0.00 H new ATOM 0 HA TYR A 25 0.640 -7.220 5.703 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.206 -6.304 7.333 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.904 -5.832 8.406 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.481 -8.847 6.788 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.021 -7.419 9.983 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.509 -11.100 7.827 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.008 -9.674 11.012 1.00 0.00 H new ATOM 0 HH TYR A 25 0.756 -11.778 10.889 1.00 0.00 H new ATOM 426 N GLU A 26 -1.805 -6.213 7.779 1.00 0.00 N ATOM 427 CA GLU A 26 -3.146 -6.609 8.320 1.00 0.00 C ATOM 428 C GLU A 26 -4.138 -6.865 7.173 1.00 0.00 C ATOM 429 O GLU A 26 -5.124 -7.558 7.346 1.00 0.00 O ATOM 430 CB GLU A 26 -3.680 -5.479 9.204 1.00 0.00 C ATOM 431 CG GLU A 26 -3.860 -4.213 8.367 1.00 0.00 C ATOM 432 CD GLU A 26 -4.304 -3.055 9.262 1.00 0.00 C ATOM 433 OE1 GLU A 26 -3.462 -2.517 9.961 1.00 0.00 O ATOM 434 OE2 GLU A 26 -5.477 -2.725 9.230 1.00 0.00 O ATOM 0 H GLU A 26 -1.487 -5.281 8.046 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.037 -7.525 8.900 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.631 -5.771 9.649 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.989 -5.289 10.025 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.924 -3.960 7.868 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.601 -4.385 7.586 1.00 0.00 H new ATOM 441 N HIS A 27 -3.896 -6.309 6.013 1.00 0.00 N ATOM 442 CA HIS A 27 -4.827 -6.512 4.856 1.00 0.00 C ATOM 443 C HIS A 27 -4.082 -7.224 3.723 1.00 0.00 C ATOM 444 O HIS A 27 -4.340 -7.003 2.556 1.00 0.00 O ATOM 445 CB HIS A 27 -5.348 -5.153 4.374 1.00 0.00 C ATOM 446 CG HIS A 27 -6.141 -4.500 5.478 1.00 0.00 C ATOM 447 ND1 HIS A 27 -5.895 -3.203 5.904 1.00 0.00 N ATOM 448 CD2 HIS A 27 -7.181 -4.956 6.253 1.00 0.00 C ATOM 449 CE1 HIS A 27 -6.769 -2.926 6.892 1.00 0.00 C ATOM 450 NE2 HIS A 27 -7.575 -3.960 7.144 1.00 0.00 N ATOM 0 H HIS A 27 -3.088 -5.719 5.814 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.673 -7.125 5.167 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.514 -4.514 4.083 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.973 -5.283 3.491 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -5.182 -2.573 5.536 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.625 -5.938 6.182 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.812 -1.983 7.416 1.00 0.00 H new ATOM 458 N ARG A 28 -3.164 -8.092 4.066 1.00 0.00 N ATOM 459 CA ARG A 28 -2.401 -8.841 3.021 1.00 0.00 C ATOM 460 C ARG A 28 -3.356 -9.769 2.264 1.00 0.00 C ATOM 461 O ARG A 28 -3.247 -9.950 1.066 1.00 0.00 O ATOM 462 CB ARG A 28 -1.296 -9.671 3.690 1.00 0.00 C ATOM 463 CG ARG A 28 -1.909 -10.679 4.673 1.00 0.00 C ATOM 464 CD ARG A 28 -0.787 -11.435 5.393 1.00 0.00 C ATOM 465 NE ARG A 28 -1.379 -12.436 6.330 1.00 0.00 N ATOM 466 CZ ARG A 28 -0.651 -12.968 7.278 1.00 0.00 C ATOM 467 NH1 ARG A 28 0.601 -12.625 7.423 1.00 0.00 N ATOM 468 NH2 ARG A 28 -1.181 -13.847 8.082 1.00 0.00 N ATOM 0 H ARG A 28 -2.909 -8.315 5.028 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.949 -8.137 2.322 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.718 -10.198 2.931 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.605 -9.013 4.217 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.537 -10.161 5.398 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.551 -11.380 4.139 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.148 -11.936 4.666 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.158 -10.735 5.943 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.357 -12.707 6.230 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.018 -11.938 6.795 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.162 -13.044 8.165 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.158 -14.117 7.970 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.618 -14.265 8.823 1.00 0.00 H new ATOM 482 N TYR A 29 -4.289 -10.362 2.958 1.00 0.00 N ATOM 483 CA TYR A 29 -5.258 -11.285 2.294 1.00 0.00 C ATOM 484 C TYR A 29 -6.493 -10.494 1.861 1.00 0.00 C ATOM 485 O TYR A 29 -7.266 -10.928 1.030 1.00 0.00 O ATOM 486 CB TYR A 29 -5.674 -12.379 3.281 1.00 0.00 C ATOM 487 CG TYR A 29 -6.574 -13.367 2.577 1.00 0.00 C ATOM 488 CD1 TYR A 29 -6.039 -14.223 1.607 1.00 0.00 C ATOM 489 CD2 TYR A 29 -7.939 -13.429 2.887 1.00 0.00 C ATOM 490 CE1 TYR A 29 -6.865 -15.139 0.948 1.00 0.00 C ATOM 491 CE2 TYR A 29 -8.766 -14.346 2.227 1.00 0.00 C ATOM 492 CZ TYR A 29 -8.229 -15.200 1.256 1.00 0.00 C ATOM 493 OH TYR A 29 -9.046 -16.103 0.603 1.00 0.00 O ATOM 0 H TYR A 29 -4.424 -10.247 3.963 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.791 -11.741 1.421 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.792 -12.887 3.672 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.193 -11.939 4.133 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.987 -14.176 1.367 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -8.353 -12.769 3.635 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -6.450 -15.800 0.201 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -9.818 -14.395 2.467 1.00 0.00 H new ATOM 0 HH TYR A 29 -9.963 -16.015 0.937 1.00 0.00 H new ATOM 503 N ASN A 30 -6.678 -9.328 2.414 1.00 0.00 N ATOM 504 CA ASN A 30 -7.854 -8.486 2.038 1.00 0.00 C ATOM 505 C ASN A 30 -7.441 -7.562 0.893 1.00 0.00 C ATOM 506 O ASN A 30 -8.137 -6.629 0.547 1.00 0.00 O ATOM 507 CB ASN A 30 -8.292 -7.651 3.246 1.00 0.00 C ATOM 508 CG ASN A 30 -8.857 -8.574 4.328 1.00 0.00 C ATOM 509 OD1 ASN A 30 -9.686 -9.418 4.050 1.00 0.00 O ATOM 510 ND2 ASN A 30 -8.442 -8.452 5.560 1.00 0.00 N ATOM 0 H ASN A 30 -6.062 -8.917 3.116 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.685 -9.118 1.725 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.445 -7.089 3.639 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.045 -6.923 2.944 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.814 -9.064 6.286 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.746 -7.744 5.796 1.00 0.00 H new ATOM 517 N ALA A 31 -6.300 -7.823 0.307 1.00 0.00 N ATOM 518 CA ALA A 31 -5.812 -6.972 -0.815 1.00 0.00 C ATOM 519 C ALA A 31 -6.908 -6.832 -1.872 1.00 0.00 C ATOM 520 O ALA A 31 -6.976 -7.584 -2.827 1.00 0.00 O ATOM 521 CB ALA A 31 -4.572 -7.620 -1.438 1.00 0.00 C ATOM 0 H ALA A 31 -5.683 -8.595 0.561 1.00 0.00 H new ATOM 0 HA ALA A 31 -5.555 -5.983 -0.437 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.212 -7.001 -2.259 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.791 -7.712 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.829 -8.610 -1.816 1.00 0.00 H new ATOM 527 N TYR A 32 -7.770 -5.867 -1.700 1.00 0.00 N ATOM 528 CA TYR A 32 -8.877 -5.649 -2.674 1.00 0.00 C ATOM 529 C TYR A 32 -9.090 -4.145 -2.859 1.00 0.00 C ATOM 530 O TYR A 32 -10.077 -3.593 -2.421 1.00 0.00 O ATOM 531 CB TYR A 32 -10.162 -6.289 -2.139 1.00 0.00 C ATOM 532 CG TYR A 32 -10.064 -7.791 -2.275 1.00 0.00 C ATOM 533 CD1 TYR A 32 -10.138 -8.382 -3.541 1.00 0.00 C ATOM 534 CD2 TYR A 32 -9.896 -8.592 -1.138 1.00 0.00 C ATOM 535 CE1 TYR A 32 -10.044 -9.773 -3.673 1.00 0.00 C ATOM 536 CE2 TYR A 32 -9.802 -9.983 -1.270 1.00 0.00 C ATOM 537 CZ TYR A 32 -9.876 -10.573 -2.537 1.00 0.00 C ATOM 538 OH TYR A 32 -9.784 -11.943 -2.668 1.00 0.00 O ATOM 0 H TYR A 32 -7.754 -5.213 -0.917 1.00 0.00 H new ATOM 0 HA TYR A 32 -8.622 -6.104 -3.631 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -10.311 -6.016 -1.094 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -11.025 -5.917 -2.692 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -10.268 -7.765 -4.418 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -9.839 -8.137 -0.160 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -10.101 -10.228 -4.651 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -9.672 -10.601 -0.394 1.00 0.00 H new ATOM 0 HH TYR A 32 -9.669 -12.349 -1.784 1.00 0.00 H new ATOM 548 N PRO A 33 -8.157 -3.486 -3.505 1.00 0.00 N ATOM 549 CA PRO A 33 -8.231 -2.016 -3.763 1.00 0.00 C ATOM 550 C PRO A 33 -9.623 -1.589 -4.239 1.00 0.00 C ATOM 551 O PRO A 33 -9.878 -1.442 -5.420 1.00 0.00 O ATOM 552 CB PRO A 33 -7.173 -1.795 -4.849 1.00 0.00 C ATOM 553 CG PRO A 33 -6.155 -2.862 -4.601 1.00 0.00 C ATOM 554 CD PRO A 33 -6.927 -4.073 -4.063 1.00 0.00 C ATOM 0 HA PRO A 33 -8.052 -1.422 -2.866 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -7.604 -1.881 -5.847 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.732 -0.801 -4.777 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.625 -3.115 -5.519 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -5.407 -2.527 -3.883 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -7.149 -4.790 -4.854 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.357 -4.605 -3.302 1.00 0.00 H new ATOM 562 N SER A 34 -10.529 -1.399 -3.320 1.00 0.00 N ATOM 563 CA SER A 34 -11.917 -0.992 -3.690 1.00 0.00 C ATOM 564 C SER A 34 -12.064 0.527 -3.603 1.00 0.00 C ATOM 565 O SER A 34 -11.114 1.247 -3.377 1.00 0.00 O ATOM 566 CB SER A 34 -12.912 -1.650 -2.731 1.00 0.00 C ATOM 567 OG SER A 34 -13.066 -3.018 -3.083 1.00 0.00 O ATOM 0 H SER A 34 -10.367 -1.509 -2.319 1.00 0.00 H new ATOM 0 HA SER A 34 -12.118 -1.312 -4.712 1.00 0.00 H new ATOM 0 HB2 SER A 34 -12.557 -1.564 -1.704 1.00 0.00 H new ATOM 0 HB3 SER A 34 -13.874 -1.139 -2.779 1.00 0.00 H new ATOM 0 HG SER A 34 -12.212 -3.484 -2.964 1.00 0.00 H new ATOM 573 N GLU A 35 -13.263 1.007 -3.790 1.00 0.00 N ATOM 574 CA GLU A 35 -13.521 2.474 -3.730 1.00 0.00 C ATOM 575 C GLU A 35 -13.323 2.990 -2.302 1.00 0.00 C ATOM 576 O GLU A 35 -12.754 4.042 -2.077 1.00 0.00 O ATOM 577 CB GLU A 35 -14.962 2.743 -4.170 1.00 0.00 C ATOM 578 CG GLU A 35 -15.114 2.427 -5.661 1.00 0.00 C ATOM 579 CD GLU A 35 -16.576 2.608 -6.083 1.00 0.00 C ATOM 580 OE1 GLU A 35 -17.367 3.019 -5.251 1.00 0.00 O ATOM 581 OE2 GLU A 35 -16.876 2.333 -7.234 1.00 0.00 O ATOM 0 H GLU A 35 -14.086 0.437 -3.985 1.00 0.00 H new ATOM 0 HA GLU A 35 -12.823 2.989 -4.390 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -15.651 2.132 -3.587 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -15.222 3.785 -3.981 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -14.472 3.084 -6.249 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -14.792 1.405 -5.860 1.00 0.00 H new ATOM 588 N GLN A 36 -13.796 2.256 -1.335 1.00 0.00 N ATOM 589 CA GLN A 36 -13.651 2.691 0.084 1.00 0.00 C ATOM 590 C GLN A 36 -12.239 2.371 0.582 1.00 0.00 C ATOM 591 O GLN A 36 -11.633 3.136 1.306 1.00 0.00 O ATOM 592 CB GLN A 36 -14.673 1.941 0.942 1.00 0.00 C ATOM 593 CG GLN A 36 -14.543 2.384 2.400 1.00 0.00 C ATOM 594 CD GLN A 36 -15.665 1.758 3.232 1.00 0.00 C ATOM 595 OE1 GLN A 36 -16.633 1.259 2.694 1.00 0.00 O ATOM 596 NE2 GLN A 36 -15.575 1.772 4.532 1.00 0.00 N ATOM 0 H GLN A 36 -14.280 1.368 -1.466 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.822 3.765 0.155 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -15.682 2.139 0.580 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -14.511 0.866 0.862 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -13.573 2.084 2.796 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -14.592 3.471 2.466 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -14.762 2.191 4.982 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -16.318 1.364 5.099 1.00 0.00 H new ATOM 605 N GLU A 37 -11.719 1.237 0.209 1.00 0.00 N ATOM 606 CA GLU A 37 -10.351 0.843 0.666 1.00 0.00 C ATOM 607 C GLU A 37 -9.312 1.806 0.090 1.00 0.00 C ATOM 608 O GLU A 37 -8.458 2.311 0.792 1.00 0.00 O ATOM 609 CB GLU A 37 -10.052 -0.590 0.173 1.00 0.00 C ATOM 610 CG GLU A 37 -10.526 -1.632 1.194 1.00 0.00 C ATOM 611 CD GLU A 37 -12.055 -1.706 1.199 1.00 0.00 C ATOM 612 OE1 GLU A 37 -12.672 -0.915 0.509 1.00 0.00 O ATOM 613 OE2 GLU A 37 -12.582 -2.553 1.900 1.00 0.00 O ATOM 0 H GLU A 37 -12.182 0.559 -0.396 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.305 0.880 1.754 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.547 -0.760 -0.783 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.982 -0.704 0.002 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -10.108 -2.608 0.950 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -10.164 -1.370 2.188 1.00 0.00 H new ATOM 620 N LYS A 38 -9.372 2.053 -1.181 1.00 0.00 N ATOM 621 CA LYS A 38 -8.386 2.972 -1.809 1.00 0.00 C ATOM 622 C LYS A 38 -8.580 4.384 -1.251 1.00 0.00 C ATOM 623 O LYS A 38 -7.634 5.106 -0.997 1.00 0.00 O ATOM 624 CB LYS A 38 -8.599 2.974 -3.329 1.00 0.00 C ATOM 625 CG LYS A 38 -9.845 3.800 -3.693 1.00 0.00 C ATOM 626 CD LYS A 38 -10.212 3.568 -5.161 1.00 0.00 C ATOM 627 CE LYS A 38 -9.089 4.080 -6.063 1.00 0.00 C ATOM 628 NZ LYS A 38 -9.604 4.229 -7.451 1.00 0.00 N ATOM 0 H LYS A 38 -10.064 1.658 -1.818 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.372 2.638 -1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -7.722 3.389 -3.825 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.715 1.951 -3.688 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.680 3.518 -3.051 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.654 4.859 -3.520 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -10.379 2.506 -5.340 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.144 4.082 -5.398 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -8.719 5.037 -5.695 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.249 3.386 -6.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -8.843 4.577 -8.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.937 3.307 -7.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.393 4.907 -7.458 1.00 0.00 H new ATOM 642 N ALA A 39 -9.809 4.779 -1.072 1.00 0.00 N ATOM 643 CA ALA A 39 -10.091 6.141 -0.541 1.00 0.00 C ATOM 644 C ALA A 39 -9.572 6.238 0.891 1.00 0.00 C ATOM 645 O ALA A 39 -9.062 7.257 1.317 1.00 0.00 O ATOM 646 CB ALA A 39 -11.604 6.380 -0.549 1.00 0.00 C ATOM 0 H ALA A 39 -10.634 4.214 -1.272 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.598 6.889 -1.161 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.817 7.376 -0.161 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -11.980 6.300 -1.569 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -12.093 5.634 0.078 1.00 0.00 H new ATOM 652 N LEU A 40 -9.708 5.182 1.641 1.00 0.00 N ATOM 653 CA LEU A 40 -9.232 5.198 3.054 1.00 0.00 C ATOM 654 C LEU A 40 -7.714 5.411 3.077 1.00 0.00 C ATOM 655 O LEU A 40 -7.190 6.212 3.825 1.00 0.00 O ATOM 656 CB LEU A 40 -9.570 3.841 3.701 1.00 0.00 C ATOM 657 CG LEU A 40 -9.625 3.977 5.230 1.00 0.00 C ATOM 658 CD1 LEU A 40 -10.113 2.660 5.842 1.00 0.00 C ATOM 659 CD2 LEU A 40 -8.235 4.332 5.790 1.00 0.00 C ATOM 0 H LEU A 40 -10.130 4.304 1.337 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.716 6.005 3.604 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.528 3.481 3.327 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.820 3.101 3.422 1.00 0.00 H new ATOM 0 HG LEU A 40 -10.317 4.778 5.489 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -10.152 2.756 6.927 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -11.108 2.429 5.462 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.426 1.857 5.573 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.292 4.425 6.875 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.526 3.546 5.530 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.901 5.277 5.362 1.00 0.00 H new ATOM 671 N LEU A 41 -7.004 4.688 2.258 1.00 0.00 N ATOM 672 CA LEU A 41 -5.519 4.823 2.227 1.00 0.00 C ATOM 673 C LEU A 41 -5.134 6.232 1.778 1.00 0.00 C ATOM 674 O LEU A 41 -4.259 6.862 2.342 1.00 0.00 O ATOM 675 CB LEU A 41 -4.951 3.805 1.233 1.00 0.00 C ATOM 676 CG LEU A 41 -5.204 2.381 1.745 1.00 0.00 C ATOM 677 CD1 LEU A 41 -4.788 1.368 0.671 1.00 0.00 C ATOM 678 CD2 LEU A 41 -4.409 2.128 3.043 1.00 0.00 C ATOM 0 H LEU A 41 -7.389 4.006 1.605 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.116 4.642 3.223 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.416 3.938 0.256 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.882 3.969 1.101 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.266 2.265 1.960 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.968 0.357 1.036 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.372 1.537 -0.234 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.728 1.490 0.447 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.599 1.114 3.394 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.344 2.251 2.847 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.722 2.841 3.806 1.00 0.00 H new ATOM 690 N SER A 42 -5.785 6.731 0.768 1.00 0.00 N ATOM 691 CA SER A 42 -5.469 8.100 0.274 1.00 0.00 C ATOM 692 C SER A 42 -5.812 9.128 1.354 1.00 0.00 C ATOM 693 O SER A 42 -5.095 10.085 1.572 1.00 0.00 O ATOM 694 CB SER A 42 -6.293 8.386 -0.980 1.00 0.00 C ATOM 695 OG SER A 42 -5.896 7.500 -2.017 1.00 0.00 O ATOM 0 H SER A 42 -6.526 6.248 0.260 1.00 0.00 H new ATOM 0 HA SER A 42 -4.407 8.165 0.038 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.355 8.262 -0.767 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.150 9.420 -1.295 1.00 0.00 H new ATOM 0 HG SER A 42 -6.388 6.657 -1.933 1.00 0.00 H new ATOM 701 N GLN A 43 -6.913 8.937 2.027 1.00 0.00 N ATOM 702 CA GLN A 43 -7.318 9.898 3.092 1.00 0.00 C ATOM 703 C GLN A 43 -6.307 9.847 4.237 1.00 0.00 C ATOM 704 O GLN A 43 -5.948 10.856 4.814 1.00 0.00 O ATOM 705 CB GLN A 43 -8.704 9.507 3.623 1.00 0.00 C ATOM 706 CG GLN A 43 -9.175 10.525 4.667 1.00 0.00 C ATOM 707 CD GLN A 43 -9.357 11.890 4.001 1.00 0.00 C ATOM 708 OE1 GLN A 43 -9.804 11.974 2.874 1.00 0.00 O ATOM 709 NE2 GLN A 43 -9.027 12.970 4.653 1.00 0.00 N ATOM 0 H GLN A 43 -7.552 8.154 1.885 1.00 0.00 H new ATOM 0 HA GLN A 43 -7.351 10.907 2.680 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -9.418 9.462 2.800 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.665 8.512 4.066 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -10.114 10.197 5.112 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.447 10.597 5.475 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -8.652 12.900 5.599 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -9.144 13.885 4.217 1.00 0.00 H new ATOM 718 N GLN A 44 -5.852 8.676 4.579 1.00 0.00 N ATOM 719 CA GLN A 44 -4.870 8.550 5.690 1.00 0.00 C ATOM 720 C GLN A 44 -3.566 9.246 5.298 1.00 0.00 C ATOM 721 O GLN A 44 -2.925 9.898 6.099 1.00 0.00 O ATOM 722 CB GLN A 44 -4.589 7.067 5.951 1.00 0.00 C ATOM 723 CG GLN A 44 -3.820 6.909 7.266 1.00 0.00 C ATOM 724 CD GLN A 44 -4.763 7.167 8.445 1.00 0.00 C ATOM 725 OE1 GLN A 44 -5.005 8.300 8.807 1.00 0.00 O ATOM 726 NE2 GLN A 44 -5.308 6.155 9.062 1.00 0.00 N ATOM 0 H GLN A 44 -6.119 7.797 4.135 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.276 9.013 6.589 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.526 6.513 5.998 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.011 6.647 5.128 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.400 5.905 7.336 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.984 7.607 7.296 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.105 5.203 8.758 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.937 6.316 9.848 1.00 0.00 H new ATOM 735 N THR A 45 -3.165 9.104 4.061 1.00 0.00 N ATOM 736 CA THR A 45 -1.904 9.738 3.591 1.00 0.00 C ATOM 737 C THR A 45 -2.218 11.063 2.904 1.00 0.00 C ATOM 738 O THR A 45 -3.356 11.392 2.630 1.00 0.00 O ATOM 739 CB THR A 45 -1.200 8.799 2.603 1.00 0.00 C ATOM 740 OG1 THR A 45 -2.004 8.637 1.444 1.00 0.00 O ATOM 741 CG2 THR A 45 -0.972 7.440 3.265 1.00 0.00 C ATOM 0 H THR A 45 -3.665 8.569 3.351 1.00 0.00 H new ATOM 0 HA THR A 45 -1.252 9.924 4.445 1.00 0.00 H new ATOM 0 HB THR A 45 -0.239 9.228 2.317 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.761 8.050 1.650 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.472 6.773 2.563 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.350 7.567 4.151 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.931 7.010 3.553 1.00 0.00 H new ATOM 749 N HIS A 46 -1.203 11.824 2.624 1.00 0.00 N ATOM 750 CA HIS A 46 -1.391 13.141 1.948 1.00 0.00 C ATOM 751 C HIS A 46 -1.088 12.978 0.456 1.00 0.00 C ATOM 752 O HIS A 46 -0.659 13.901 -0.211 1.00 0.00 O ATOM 753 CB HIS A 46 -0.429 14.164 2.563 1.00 0.00 C ATOM 754 CG HIS A 46 -0.781 14.379 4.011 1.00 0.00 C ATOM 755 ND1 HIS A 46 -1.967 14.980 4.400 1.00 0.00 N ATOM 756 CD2 HIS A 46 -0.114 14.079 5.174 1.00 0.00 C ATOM 757 CE1 HIS A 46 -1.978 15.024 5.746 1.00 0.00 C ATOM 758 NE2 HIS A 46 -0.872 14.488 6.269 1.00 0.00 N ATOM 0 H HIS A 46 -0.234 11.589 2.837 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.416 13.488 2.078 1.00 0.00 H new ATOM 0 HB2 HIS A 46 0.598 13.810 2.476 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -0.488 15.107 2.020 1.00 0.00 H new ATOM 0 HD2 HIS A 46 0.852 13.599 5.231 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -2.783 15.442 6.332 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -0.634 14.398 7.257 1.00 0.00 H new ATOM 766 N LEU A 47 -1.301 11.795 -0.068 1.00 0.00 N ATOM 767 CA LEU A 47 -1.025 11.528 -1.518 1.00 0.00 C ATOM 768 C LEU A 47 -2.327 11.197 -2.244 1.00 0.00 C ATOM 769 O LEU A 47 -3.286 10.729 -1.661 1.00 0.00 O ATOM 770 CB LEU A 47 -0.068 10.342 -1.644 1.00 0.00 C ATOM 771 CG LEU A 47 1.211 10.628 -0.849 1.00 0.00 C ATOM 772 CD1 LEU A 47 2.124 9.404 -0.900 1.00 0.00 C ATOM 773 CD2 LEU A 47 1.942 11.844 -1.449 1.00 0.00 C ATOM 0 H LEU A 47 -1.658 10.993 0.452 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.577 12.416 -1.964 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.545 9.435 -1.271 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.175 10.167 -2.692 1.00 0.00 H new ATOM 0 HG LEU A 47 0.950 10.846 0.186 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.034 9.605 -0.335 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.609 8.548 -0.465 1.00 0.00 H new ATOM 0 HD13 LEU A 47 2.381 9.185 -1.936 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.850 12.041 -0.879 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.203 11.636 -2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.291 12.717 -1.407 1.00 0.00 H new ATOM 785 N SER A 48 -2.359 11.451 -3.521 1.00 0.00 N ATOM 786 CA SER A 48 -3.582 11.176 -4.324 1.00 0.00 C ATOM 787 C SER A 48 -3.767 9.669 -4.509 1.00 0.00 C ATOM 788 O SER A 48 -2.875 8.879 -4.264 1.00 0.00 O ATOM 789 CB SER A 48 -3.439 11.842 -5.694 1.00 0.00 C ATOM 790 OG SER A 48 -3.624 13.244 -5.553 1.00 0.00 O ATOM 0 H SER A 48 -1.580 11.843 -4.050 1.00 0.00 H new ATOM 0 HA SER A 48 -4.451 11.576 -3.802 1.00 0.00 H new ATOM 0 HB2 SER A 48 -2.454 11.633 -6.112 1.00 0.00 H new ATOM 0 HB3 SER A 48 -4.173 11.434 -6.389 1.00 0.00 H new ATOM 0 HG SER A 48 -3.532 13.676 -6.428 1.00 0.00 H new ATOM 796 N THR A 49 -4.931 9.273 -4.943 1.00 0.00 N ATOM 797 CA THR A 49 -5.207 7.824 -5.160 1.00 0.00 C ATOM 798 C THR A 49 -4.315 7.304 -6.285 1.00 0.00 C ATOM 799 O THR A 49 -3.906 6.158 -6.298 1.00 0.00 O ATOM 800 CB THR A 49 -6.675 7.649 -5.552 1.00 0.00 C ATOM 801 OG1 THR A 49 -6.959 8.459 -6.686 1.00 0.00 O ATOM 802 CG2 THR A 49 -7.575 8.067 -4.388 1.00 0.00 C ATOM 0 H THR A 49 -5.710 9.896 -5.159 1.00 0.00 H new ATOM 0 HA THR A 49 -5.002 7.267 -4.246 1.00 0.00 H new ATOM 0 HB THR A 49 -6.863 6.603 -5.792 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.899 8.348 -6.941 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.620 7.941 -4.672 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.358 7.446 -3.519 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.390 9.113 -4.142 1.00 0.00 H new ATOM 810 N LEU A 50 -4.010 8.142 -7.233 1.00 0.00 N ATOM 811 CA LEU A 50 -3.146 7.713 -8.367 1.00 0.00 C ATOM 812 C LEU A 50 -1.762 7.329 -7.838 1.00 0.00 C ATOM 813 O LEU A 50 -1.173 6.348 -8.249 1.00 0.00 O ATOM 814 CB LEU A 50 -3.005 8.878 -9.360 1.00 0.00 C ATOM 815 CG LEU A 50 -2.046 8.493 -10.500 1.00 0.00 C ATOM 816 CD1 LEU A 50 -2.539 7.211 -11.188 1.00 0.00 C ATOM 817 CD2 LEU A 50 -1.986 9.635 -11.521 1.00 0.00 C ATOM 0 H LEU A 50 -4.324 9.112 -7.272 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.595 6.854 -8.865 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.982 9.137 -9.769 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.631 9.762 -8.844 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.052 8.317 -10.090 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.855 6.945 -11.994 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.577 6.400 -10.461 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.535 7.378 -11.598 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.307 9.365 -12.330 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -2.982 9.813 -11.927 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.626 10.541 -11.033 1.00 0.00 H new ATOM 829 N GLN A 51 -1.238 8.107 -6.935 1.00 0.00 N ATOM 830 CA GLN A 51 0.112 7.811 -6.372 1.00 0.00 C ATOM 831 C GLN A 51 0.062 6.513 -5.561 1.00 0.00 C ATOM 832 O GLN A 51 0.950 5.686 -5.628 1.00 0.00 O ATOM 833 CB GLN A 51 0.526 8.963 -5.453 1.00 0.00 C ATOM 834 CG GLN A 51 0.782 10.225 -6.281 1.00 0.00 C ATOM 835 CD GLN A 51 2.034 10.028 -7.137 1.00 0.00 C ATOM 836 OE1 GLN A 51 1.954 9.541 -8.247 1.00 0.00 O ATOM 837 NE2 GLN A 51 3.197 10.384 -6.663 1.00 0.00 N ATOM 0 H GLN A 51 -1.688 8.941 -6.559 1.00 0.00 H new ATOM 0 HA GLN A 51 0.831 7.700 -7.184 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.256 9.152 -4.718 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.425 8.693 -4.899 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.077 10.436 -6.918 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.910 11.085 -5.623 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.264 10.793 -5.731 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.038 10.253 -7.225 1.00 0.00 H new ATOM 846 N VAL A 52 -0.973 6.338 -4.789 1.00 0.00 N ATOM 847 CA VAL A 52 -1.104 5.102 -3.960 1.00 0.00 C ATOM 848 C VAL A 52 -1.291 3.888 -4.872 1.00 0.00 C ATOM 849 O VAL A 52 -0.728 2.834 -4.651 1.00 0.00 O ATOM 850 CB VAL A 52 -2.314 5.237 -3.034 1.00 0.00 C ATOM 851 CG1 VAL A 52 -2.540 3.920 -2.289 1.00 0.00 C ATOM 852 CG2 VAL A 52 -2.058 6.357 -2.025 1.00 0.00 C ATOM 0 H VAL A 52 -1.741 7.002 -4.694 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.201 4.969 -3.364 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.199 5.473 -3.625 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.402 4.018 -1.630 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.722 3.122 -3.008 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.657 3.680 -1.697 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.919 6.455 -1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.173 6.120 -1.435 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -1.899 7.296 -2.556 1.00 0.00 H new ATOM 862 N CYS A 53 -2.095 4.025 -5.888 1.00 0.00 N ATOM 863 CA CYS A 53 -2.341 2.883 -6.817 1.00 0.00 C ATOM 864 C CYS A 53 -1.013 2.386 -7.395 1.00 0.00 C ATOM 865 O CYS A 53 -0.752 1.200 -7.457 1.00 0.00 O ATOM 866 CB CYS A 53 -3.244 3.357 -7.962 1.00 0.00 C ATOM 867 SG CYS A 53 -4.010 1.928 -8.764 1.00 0.00 S ATOM 0 H CYS A 53 -2.596 4.883 -6.118 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.822 2.070 -6.273 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.013 4.027 -7.578 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -2.661 3.924 -8.687 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.776 2.333 -9.733 1.00 0.00 H new ATOM 873 N ASN A 54 -0.178 3.289 -7.828 1.00 0.00 N ATOM 874 CA ASN A 54 1.134 2.882 -8.411 1.00 0.00 C ATOM 875 C ASN A 54 1.988 2.193 -7.340 1.00 0.00 C ATOM 876 O ASN A 54 2.612 1.175 -7.576 1.00 0.00 O ATOM 877 CB ASN A 54 1.868 4.132 -8.904 1.00 0.00 C ATOM 878 CG ASN A 54 1.026 4.856 -9.958 1.00 0.00 C ATOM 879 OD1 ASN A 54 0.166 4.181 -10.668 1.00 0.00 O flip ATOM 880 ND2 ASN A 54 1.154 6.053 -10.136 1.00 0.00 N flip ATOM 0 H ASN A 54 -0.347 4.295 -7.804 1.00 0.00 H new ATOM 0 HA ASN A 54 0.965 2.192 -9.238 1.00 0.00 H new ATOM 0 HB2 ASN A 54 2.068 4.800 -8.066 1.00 0.00 H new ATOM 0 HB3 ASN A 54 2.833 3.853 -9.327 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.827 6.582 -9.581 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.589 6.527 -10.840 1.00 0.00 H new ATOM 887 N TRP A 55 2.019 2.751 -6.162 1.00 0.00 N ATOM 888 CA TRP A 55 2.827 2.151 -5.057 1.00 0.00 C ATOM 889 C TRP A 55 2.223 0.811 -4.633 1.00 0.00 C ATOM 890 O TRP A 55 2.922 -0.143 -4.353 1.00 0.00 O ATOM 891 CB TRP A 55 2.829 3.104 -3.863 1.00 0.00 C ATOM 892 CG TRP A 55 3.590 2.488 -2.734 1.00 0.00 C ATOM 893 CD1 TRP A 55 4.910 2.667 -2.500 1.00 0.00 C ATOM 894 CD2 TRP A 55 3.107 1.592 -1.690 1.00 0.00 C ATOM 895 NE1 TRP A 55 5.268 1.944 -1.377 1.00 0.00 N ATOM 896 CE2 TRP A 55 4.191 1.263 -0.843 1.00 0.00 C ATOM 897 CE3 TRP A 55 1.846 1.040 -1.398 1.00 0.00 C ATOM 898 CZ2 TRP A 55 4.031 0.415 0.255 1.00 0.00 C ATOM 899 CZ3 TRP A 55 1.682 0.187 -0.296 1.00 0.00 C ATOM 900 CH2 TRP A 55 2.772 -0.125 0.528 1.00 0.00 C ATOM 0 H TRP A 55 1.517 3.603 -5.913 1.00 0.00 H new ATOM 0 HA TRP A 55 3.847 1.988 -5.406 1.00 0.00 H new ATOM 0 HB2 TRP A 55 3.281 4.055 -4.144 1.00 0.00 H new ATOM 0 HB3 TRP A 55 1.806 3.317 -3.553 1.00 0.00 H new ATOM 0 HD1 TRP A 55 5.576 3.276 -3.094 1.00 0.00 H new ATOM 0 HE1 TRP A 55 6.211 1.917 -0.990 1.00 0.00 H new ATOM 0 HE3 TRP A 55 0.999 1.274 -2.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 4.874 0.179 0.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.710 -0.232 -0.081 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.638 -0.783 1.374 1.00 0.00 H new ATOM 911 N PHE A 56 0.925 0.743 -4.569 1.00 0.00 N ATOM 912 CA PHE A 56 0.250 -0.523 -4.150 1.00 0.00 C ATOM 913 C PHE A 56 0.613 -1.656 -5.113 1.00 0.00 C ATOM 914 O PHE A 56 0.884 -2.769 -4.706 1.00 0.00 O ATOM 915 CB PHE A 56 -1.269 -0.315 -4.166 1.00 0.00 C ATOM 916 CG PHE A 56 -1.956 -1.598 -3.761 1.00 0.00 C ATOM 917 CD1 PHE A 56 -2.054 -1.941 -2.409 1.00 0.00 C ATOM 918 CD2 PHE A 56 -2.494 -2.445 -4.739 1.00 0.00 C ATOM 919 CE1 PHE A 56 -2.689 -3.130 -2.031 1.00 0.00 C ATOM 920 CE2 PHE A 56 -3.128 -3.634 -4.361 1.00 0.00 C ATOM 921 CZ PHE A 56 -3.226 -3.977 -3.007 1.00 0.00 C ATOM 0 H PHE A 56 0.294 1.514 -4.790 1.00 0.00 H new ATOM 0 HA PHE A 56 0.580 -0.788 -3.145 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -1.544 0.489 -3.483 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -1.595 -0.013 -5.161 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -1.639 -1.288 -1.655 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -2.419 -2.181 -5.783 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.764 -3.394 -0.986 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -3.542 -4.288 -5.114 1.00 0.00 H new ATOM 0 HZ PHE A 56 -3.716 -4.895 -2.716 1.00 0.00 H new ATOM 931 N ILE A 57 0.601 -1.387 -6.389 1.00 0.00 N ATOM 932 CA ILE A 57 0.928 -2.454 -7.382 1.00 0.00 C ATOM 933 C ILE A 57 2.372 -2.927 -7.187 1.00 0.00 C ATOM 934 O ILE A 57 2.650 -4.108 -7.192 1.00 0.00 O ATOM 935 CB ILE A 57 0.780 -1.879 -8.798 1.00 0.00 C ATOM 936 CG1 ILE A 57 -0.694 -1.573 -9.076 1.00 0.00 C ATOM 937 CG2 ILE A 57 1.292 -2.894 -9.825 1.00 0.00 C ATOM 938 CD1 ILE A 57 -0.814 -0.713 -10.338 1.00 0.00 C ATOM 0 H ILE A 57 0.379 -0.475 -6.789 1.00 0.00 H new ATOM 0 HA ILE A 57 0.251 -3.296 -7.241 1.00 0.00 H new ATOM 0 HB ILE A 57 1.363 -0.961 -8.875 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -1.250 -2.502 -9.203 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.134 -1.052 -8.226 1.00 0.00 H new ATOM 0 HG21 ILE A 57 1.185 -2.482 -10.828 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.343 -3.109 -9.631 1.00 0.00 H new ATOM 0 HG23 ILE A 57 0.713 -3.814 -9.747 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -1.865 -0.497 -10.533 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -0.272 0.222 -10.194 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -0.391 -1.251 -11.186 1.00 0.00 H new ATOM 950 N ASN A 58 3.291 -2.015 -7.026 1.00 0.00 N ATOM 951 CA ASN A 58 4.721 -2.410 -6.842 1.00 0.00 C ATOM 952 C ASN A 58 4.922 -3.015 -5.442 1.00 0.00 C ATOM 953 O ASN A 58 5.552 -4.047 -5.266 1.00 0.00 O ATOM 954 CB ASN A 58 5.600 -1.166 -6.995 1.00 0.00 C ATOM 955 CG ASN A 58 7.070 -1.552 -6.829 1.00 0.00 C ATOM 956 OD1 ASN A 58 7.414 -2.807 -6.905 1.00 0.00 O flip ATOM 957 ND2 ASN A 58 7.914 -0.702 -6.627 1.00 0.00 N flip ATOM 0 H ASN A 58 3.115 -1.010 -7.014 1.00 0.00 H new ATOM 0 HA ASN A 58 4.995 -3.154 -7.590 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.441 -0.714 -7.974 1.00 0.00 H new ATOM 0 HB3 ASN A 58 5.323 -0.419 -6.251 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.645 0.280 -6.568 1.00 0.00 H new ATOM 0 HD22 ASN A 58 8.892 -0.970 -6.517 1.00 0.00 H new ATOM 964 N ALA A 59 4.387 -2.375 -4.442 1.00 0.00 N ATOM 965 CA ALA A 59 4.537 -2.888 -3.050 1.00 0.00 C ATOM 966 C ALA A 59 3.824 -4.233 -2.921 1.00 0.00 C ATOM 967 O ALA A 59 4.256 -5.117 -2.205 1.00 0.00 O ATOM 968 CB ALA A 59 3.923 -1.889 -2.069 1.00 0.00 C ATOM 0 H ALA A 59 3.849 -1.513 -4.528 1.00 0.00 H new ATOM 0 HA ALA A 59 5.595 -3.016 -2.823 1.00 0.00 H new ATOM 0 HB1 ALA A 59 4.033 -2.264 -1.051 1.00 0.00 H new ATOM 0 HB2 ALA A 59 4.433 -0.930 -2.159 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.865 -1.760 -2.296 1.00 0.00 H new ATOM 974 N ARG A 60 2.723 -4.387 -3.599 1.00 0.00 N ATOM 975 CA ARG A 60 1.969 -5.671 -3.514 1.00 0.00 C ATOM 976 C ARG A 60 2.819 -6.812 -4.074 1.00 0.00 C ATOM 977 O ARG A 60 3.092 -7.787 -3.407 1.00 0.00 O ATOM 978 CB ARG A 60 0.680 -5.556 -4.343 1.00 0.00 C ATOM 979 CG ARG A 60 -0.032 -6.916 -4.401 1.00 0.00 C ATOM 980 CD ARG A 60 -1.380 -6.771 -5.107 1.00 0.00 C ATOM 981 NE ARG A 60 -1.161 -6.390 -6.533 1.00 0.00 N ATOM 982 CZ ARG A 60 -0.832 -7.295 -7.418 1.00 0.00 C ATOM 983 NH1 ARG A 60 -0.676 -8.542 -7.064 1.00 0.00 N ATOM 984 NH2 ARG A 60 -0.652 -6.944 -8.661 1.00 0.00 N ATOM 0 H ARG A 60 2.311 -3.681 -4.209 1.00 0.00 H new ATOM 0 HA ARG A 60 1.728 -5.876 -2.471 1.00 0.00 H new ATOM 0 HB2 ARG A 60 0.020 -4.809 -3.902 1.00 0.00 H new ATOM 0 HB3 ARG A 60 0.916 -5.217 -5.352 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.589 -7.639 -4.930 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.180 -7.301 -3.392 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -1.933 -7.708 -5.052 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -1.984 -6.014 -4.607 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.269 -5.417 -6.820 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -0.811 -8.817 -6.091 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -0.419 -9.242 -7.761 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.768 -5.969 -8.938 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -0.395 -7.644 -9.357 1.00 0.00 H new ATOM 998 N ARG A 61 3.233 -6.693 -5.303 1.00 0.00 N ATOM 999 CA ARG A 61 4.051 -7.768 -5.934 1.00 0.00 C ATOM 1000 C ARG A 61 5.377 -7.910 -5.194 1.00 0.00 C ATOM 1001 O ARG A 61 6.139 -8.820 -5.444 1.00 0.00 O ATOM 1002 CB ARG A 61 4.305 -7.418 -7.405 1.00 0.00 C ATOM 1003 CG ARG A 61 5.124 -6.128 -7.499 1.00 0.00 C ATOM 1004 CD ARG A 61 5.312 -5.741 -8.971 1.00 0.00 C ATOM 1005 NE ARG A 61 6.160 -6.764 -9.646 1.00 0.00 N ATOM 1006 CZ ARG A 61 6.431 -6.666 -10.920 1.00 0.00 C ATOM 1007 NH1 ARG A 61 5.958 -5.671 -11.624 1.00 0.00 N ATOM 1008 NH2 ARG A 61 7.173 -7.569 -11.496 1.00 0.00 N ATOM 0 H ARG A 61 3.039 -5.892 -5.903 1.00 0.00 H new ATOM 0 HA ARG A 61 3.513 -8.714 -5.878 1.00 0.00 H new ATOM 0 HB2 ARG A 61 4.837 -8.233 -7.895 1.00 0.00 H new ATOM 0 HB3 ARG A 61 3.356 -7.296 -7.928 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.618 -5.325 -6.964 1.00 0.00 H new ATOM 0 HG3 ARG A 61 6.095 -6.267 -7.023 1.00 0.00 H new ATOM 0 HD2 ARG A 61 4.344 -5.670 -9.467 1.00 0.00 H new ATOM 0 HD3 ARG A 61 5.780 -4.759 -9.044 1.00 0.00 H new ATOM 0 HE ARG A 61 6.532 -7.547 -9.109 1.00 0.00 H new ATOM 0 HH11 ARG A 61 5.373 -4.964 -11.179 1.00 0.00 H new ATOM 0 HH12 ARG A 61 6.174 -5.602 -12.618 1.00 0.00 H new ATOM 0 HH21 ARG A 61 7.541 -8.350 -10.952 1.00 0.00 H new ATOM 0 HH22 ARG A 61 7.386 -7.495 -12.491 1.00 0.00 H new ATOM 1022 N ARG A 62 5.660 -7.014 -4.287 1.00 0.00 N ATOM 1023 CA ARG A 62 6.938 -7.095 -3.510 1.00 0.00 C ATOM 1024 C ARG A 62 6.650 -7.644 -2.108 1.00 0.00 C ATOM 1025 O ARG A 62 7.511 -8.211 -1.463 1.00 0.00 O ATOM 1026 CB ARG A 62 7.546 -5.693 -3.388 1.00 0.00 C ATOM 1027 CG ARG A 62 8.254 -5.323 -4.693 1.00 0.00 C ATOM 1028 CD ARG A 62 8.900 -3.938 -4.559 1.00 0.00 C ATOM 1029 NE ARG A 62 7.837 -2.901 -4.409 1.00 0.00 N ATOM 1030 CZ ARG A 62 8.158 -1.652 -4.187 1.00 0.00 C ATOM 1031 NH1 ARG A 62 9.410 -1.294 -4.099 1.00 0.00 N ATOM 1032 NH2 ARG A 62 7.217 -0.757 -4.059 1.00 0.00 N ATOM 0 H ARG A 62 5.060 -6.225 -4.047 1.00 0.00 H new ATOM 0 HA ARG A 62 7.636 -7.756 -4.025 1.00 0.00 H new ATOM 0 HB2 ARG A 62 6.765 -4.965 -3.168 1.00 0.00 H new ATOM 0 HB3 ARG A 62 8.253 -5.663 -2.559 1.00 0.00 H new ATOM 0 HG2 ARG A 62 9.014 -6.068 -4.929 1.00 0.00 H new ATOM 0 HG3 ARG A 62 7.541 -5.324 -5.517 1.00 0.00 H new ATOM 0 HD2 ARG A 62 9.566 -3.918 -3.696 1.00 0.00 H new ATOM 0 HD3 ARG A 62 9.510 -3.724 -5.437 1.00 0.00 H new ATOM 0 HE ARG A 62 6.855 -3.167 -4.480 1.00 0.00 H new ATOM 0 HH11 ARG A 62 10.148 -1.990 -4.204 1.00 0.00 H new ATOM 0 HH12 ARG A 62 9.650 -0.318 -3.926 1.00 0.00 H new ATOM 0 HH21 ARG A 62 6.238 -1.033 -4.132 1.00 0.00 H new ATOM 0 HH22 ARG A 62 7.461 0.218 -3.886 1.00 0.00 H new ATOM 1046 N LEU A 63 5.447 -7.467 -1.621 1.00 0.00 N ATOM 1047 CA LEU A 63 5.099 -7.964 -0.248 1.00 0.00 C ATOM 1048 C LEU A 63 4.315 -9.271 -0.338 1.00 0.00 C ATOM 1049 O LEU A 63 4.707 -10.279 0.220 1.00 0.00 O ATOM 1050 CB LEU A 63 4.237 -6.913 0.452 1.00 0.00 C ATOM 1051 CG LEU A 63 5.074 -5.652 0.715 1.00 0.00 C ATOM 1052 CD1 LEU A 63 4.148 -4.500 1.113 1.00 0.00 C ATOM 1053 CD2 LEU A 63 6.090 -5.909 1.847 1.00 0.00 C ATOM 0 H LEU A 63 4.687 -6.999 -2.114 1.00 0.00 H new ATOM 0 HA LEU A 63 6.017 -8.140 0.312 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.373 -6.666 -0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.854 -7.310 1.392 1.00 0.00 H new ATOM 0 HG LEU A 63 5.617 -5.392 -0.194 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.741 -3.605 1.300 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.442 -4.306 0.306 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.601 -4.768 2.017 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.676 -5.007 2.022 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.558 -6.179 2.759 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.755 -6.724 1.561 1.00 0.00 H new ATOM 1065 N LEU A 64 3.213 -9.258 -1.036 1.00 0.00 N ATOM 1066 CA LEU A 64 2.385 -10.497 -1.174 1.00 0.00 C ATOM 1067 C LEU A 64 3.274 -11.732 -1.349 1.00 0.00 C ATOM 1068 O LEU A 64 3.184 -12.656 -0.574 1.00 0.00 O ATOM 1069 CB LEU A 64 1.433 -10.355 -2.381 1.00 0.00 C ATOM 1070 CG LEU A 64 0.087 -9.771 -1.931 1.00 0.00 C ATOM 1071 CD1 LEU A 64 -0.678 -10.790 -1.054 1.00 0.00 C ATOM 1072 CD2 LEU A 64 0.333 -8.469 -1.143 1.00 0.00 C ATOM 0 H LEU A 64 2.846 -8.439 -1.521 1.00 0.00 H new ATOM 0 HA LEU A 64 1.800 -10.626 -0.264 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.884 -9.709 -3.135 1.00 0.00 H new ATOM 0 HB3 LEU A 64 1.278 -11.328 -2.847 1.00 0.00 H new ATOM 0 HG LEU A 64 -0.520 -9.553 -2.810 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.630 -10.360 -0.743 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.860 -11.699 -1.627 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -0.083 -11.030 -0.172 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.622 -8.052 -0.822 1.00 0.00 H new ATOM 0 HD22 LEU A 64 0.948 -8.683 -0.269 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.847 -7.750 -1.780 1.00 0.00 H new ATOM 1084 N PRO A 65 4.121 -11.765 -2.347 1.00 0.00 N ATOM 1085 CA PRO A 65 5.004 -12.933 -2.580 1.00 0.00 C ATOM 1086 C PRO A 65 5.526 -13.516 -1.262 1.00 0.00 C ATOM 1087 O PRO A 65 5.490 -14.710 -1.032 1.00 0.00 O ATOM 1088 CB PRO A 65 6.175 -12.353 -3.400 1.00 0.00 C ATOM 1089 CG PRO A 65 5.711 -11.026 -3.953 1.00 0.00 C ATOM 1090 CD PRO A 65 4.323 -10.726 -3.367 1.00 0.00 C ATOM 0 HA PRO A 65 4.481 -13.746 -3.084 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.057 -12.223 -2.774 1.00 0.00 H new ATOM 0 HB3 PRO A 65 6.454 -13.031 -4.207 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.415 -10.236 -3.689 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.665 -11.062 -5.041 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.284 -9.728 -2.930 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.551 -10.768 -4.135 1.00 0.00 H new