USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 355 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 30 HIS : no HD1:sc= -4.06! C(o=-4.1!,f=-4.2!) USER MOD Set 1.2: A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -107:sc= 0.67 USER MOD Single : A 18 HIS : no HD1:sc= -1.57 K(o=-1.6,f=-0.6) USER MOD Single : A 20 LYS NZ :NH3+ -126:sc= -0.106 (180deg=-0.702) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 157:sc= 1.47 (180deg=1.38) USER MOD Single : A 29 GLN : amide:sc= -1.07 K(o=-1.1,f=-3.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.148 X(o=-0.15,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -133:sc= 1.18 (180deg=-0.586) USER MOD Single : A 45 SER OG : rot 180:sc= -0.974 USER MOD Single : A 49 CYS SG : rot -32:sc= -0.0374 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 61:sc= 0.263 USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 15 -0.179 0.868 -0.092 1.00 0.00 N ATOM 187 CA TRP A 15 -1.068 0.506 -1.190 1.00 0.00 C ATOM 188 C TRP A 15 -1.449 1.734 -2.009 1.00 0.00 C ATOM 189 O TRP A 15 -2.082 2.660 -1.501 1.00 0.00 O ATOM 190 CB TRP A 15 -2.327 -0.175 -0.652 1.00 0.00 C ATOM 191 CG TRP A 15 -2.061 -1.085 0.508 1.00 0.00 C ATOM 192 CD1 TRP A 15 -1.932 -0.726 1.820 1.00 0.00 C ATOM 193 CD2 TRP A 15 -1.888 -2.506 0.461 1.00 0.00 C ATOM 194 NE1 TRP A 15 -1.690 -1.838 2.590 1.00 0.00 N ATOM 195 CE2 TRP A 15 -1.659 -2.942 1.780 1.00 0.00 C ATOM 196 CE3 TRP A 15 -1.906 -3.452 -0.568 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -1.449 -4.282 2.095 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -1.698 -4.781 -0.254 1.00 0.00 C ATOM 199 CH2 TRP A 15 -1.473 -5.188 1.069 1.00 0.00 C ATOM 0 HA TRP A 15 -0.537 -0.190 -1.839 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.043 0.589 -0.348 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.793 -0.747 -1.454 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.009 0.283 2.196 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -1.555 -1.841 3.601 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.079 -3.149 -1.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.273 -4.596 3.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -1.709 -5.520 -1.042 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -1.316 -6.235 1.282 1.00 0.00 H new ATOM 210 N THR A 16 -1.061 1.735 -3.281 1.00 0.00 N ATOM 211 CA THR A 16 -1.361 2.851 -4.170 1.00 0.00 C ATOM 212 C THR A 16 -2.373 2.446 -5.236 1.00 0.00 C ATOM 213 O THR A 16 -3.546 2.811 -5.163 1.00 0.00 O ATOM 214 CB THR A 16 -0.089 3.378 -4.859 1.00 0.00 C ATOM 215 OG1 THR A 16 -0.383 3.755 -6.209 1.00 0.00 O ATOM 216 CG2 THR A 16 1.009 2.325 -4.849 1.00 0.00 C ATOM 0 H THR A 16 -0.539 0.976 -3.718 1.00 0.00 H new ATOM 0 HA THR A 16 -1.784 3.643 -3.552 1.00 0.00 H new ATOM 0 HB THR A 16 0.261 4.250 -4.307 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.006 3.099 -6.824 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.897 2.721 -5.341 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.252 2.062 -3.819 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.666 1.437 -5.379 1.00 0.00 H new ATOM 224 N ASP A 17 -1.911 1.691 -6.227 1.00 0.00 N ATOM 225 CA ASP A 17 -2.777 1.234 -7.308 1.00 0.00 C ATOM 226 C ASP A 17 -2.565 -0.250 -7.584 1.00 0.00 C ATOM 227 O ASP A 17 -3.516 -1.033 -7.589 1.00 0.00 O ATOM 228 CB ASP A 17 -2.512 2.044 -8.578 1.00 0.00 C ATOM 229 CG ASP A 17 -1.102 1.856 -9.102 1.00 0.00 C ATOM 230 OD1 ASP A 17 -0.152 2.294 -8.420 1.00 0.00 O ATOM 231 OD2 ASP A 17 -0.948 1.270 -10.194 1.00 0.00 O ATOM 0 H ASP A 17 -0.942 1.383 -6.304 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.812 1.383 -6.999 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.225 1.750 -9.348 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.682 3.101 -8.373 1.00 0.00 H new ATOM 236 N HIS A 18 -1.313 -0.632 -7.815 1.00 0.00 N ATOM 237 CA HIS A 18 -0.977 -2.024 -8.092 1.00 0.00 C ATOM 238 C HIS A 18 -0.881 -2.828 -6.799 1.00 0.00 C ATOM 239 O HIS A 18 -1.520 -3.870 -6.657 1.00 0.00 O ATOM 240 CB HIS A 18 0.344 -2.108 -8.858 1.00 0.00 C ATOM 241 CG HIS A 18 0.444 -3.308 -9.749 1.00 0.00 C ATOM 242 ND1 HIS A 18 1.463 -4.233 -9.656 1.00 0.00 N ATOM 243 CD2 HIS A 18 -0.357 -3.734 -10.754 1.00 0.00 C ATOM 244 CE1 HIS A 18 1.286 -5.174 -10.566 1.00 0.00 C ATOM 245 NE2 HIS A 18 0.189 -4.894 -11.245 1.00 0.00 N ATOM 0 H HIS A 18 -0.515 0.003 -7.816 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.772 -2.449 -8.705 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.463 -1.207 -9.460 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.168 -2.126 -8.145 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -1.257 -3.251 -11.104 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.929 -6.027 -10.727 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -0.192 -5.450 -12.011 1.00 0.00 H new ATOM 253 N GLU A 19 -0.079 -2.336 -5.860 1.00 0.00 N ATOM 254 CA GLU A 19 0.100 -3.011 -4.580 1.00 0.00 C ATOM 255 C GLU A 19 -1.241 -3.465 -4.011 1.00 0.00 C ATOM 256 O GLU A 19 -1.312 -4.433 -3.254 1.00 0.00 O ATOM 257 CB GLU A 19 0.802 -2.085 -3.584 1.00 0.00 C ATOM 258 CG GLU A 19 2.247 -1.785 -3.945 1.00 0.00 C ATOM 259 CD GLU A 19 3.015 -3.027 -4.355 1.00 0.00 C ATOM 260 OE1 GLU A 19 2.832 -3.487 -5.501 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.800 -3.538 -3.528 1.00 0.00 O ATOM 0 H GLU A 19 0.456 -1.474 -5.961 1.00 0.00 H new ATOM 0 HA GLU A 19 0.721 -3.892 -4.747 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.250 -1.147 -3.522 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.771 -2.540 -2.594 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.271 -1.062 -4.760 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.742 -1.321 -3.092 1.00 0.00 H new ATOM 268 N LYS A 20 -2.303 -2.758 -4.382 1.00 0.00 N ATOM 269 CA LYS A 20 -3.644 -3.086 -3.911 1.00 0.00 C ATOM 270 C LYS A 20 -4.313 -4.096 -4.837 1.00 0.00 C ATOM 271 O LYS A 20 -5.132 -4.905 -4.400 1.00 0.00 O ATOM 272 CB LYS A 20 -4.498 -1.820 -3.816 1.00 0.00 C ATOM 273 CG LYS A 20 -4.685 -1.112 -5.147 1.00 0.00 C ATOM 274 CD LYS A 20 -5.949 -0.268 -5.157 1.00 0.00 C ATOM 275 CE LYS A 20 -5.847 0.899 -4.188 1.00 0.00 C ATOM 276 NZ LYS A 20 -6.328 0.536 -2.827 1.00 0.00 N ATOM 0 H LYS A 20 -2.261 -1.954 -5.008 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.555 -3.531 -2.920 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.476 -2.081 -3.412 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.035 -1.131 -3.109 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.821 -0.478 -5.347 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.732 -1.849 -5.949 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.128 0.108 -6.164 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.805 -0.889 -4.892 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.811 1.232 -4.130 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.431 1.738 -4.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.057 1.213 -2.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.732 -0.422 -2.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.532 0.563 -2.159 1.00 0.00 H new ATOM 290 N GLU A 21 -3.959 -4.044 -6.117 1.00 0.00 N ATOM 291 CA GLU A 21 -4.526 -4.957 -7.104 1.00 0.00 C ATOM 292 C GLU A 21 -3.929 -6.353 -6.961 1.00 0.00 C ATOM 293 O GLU A 21 -4.538 -7.344 -7.366 1.00 0.00 O ATOM 294 CB GLU A 21 -4.282 -4.427 -8.519 1.00 0.00 C ATOM 295 CG GLU A 21 -2.981 -4.914 -9.134 1.00 0.00 C ATOM 296 CD GLU A 21 -3.147 -6.214 -9.898 1.00 0.00 C ATOM 297 OE1 GLU A 21 -4.286 -6.522 -10.306 1.00 0.00 O ATOM 298 OE2 GLU A 21 -2.136 -6.923 -10.088 1.00 0.00 O ATOM 0 H GLU A 21 -3.283 -3.380 -6.495 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.600 -5.022 -6.928 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.112 -4.728 -9.159 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.277 -3.337 -8.494 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.593 -4.149 -9.806 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.240 -5.052 -8.346 1.00 0.00 H new ATOM 305 N ILE A 22 -2.735 -6.423 -6.382 1.00 0.00 N ATOM 306 CA ILE A 22 -2.056 -7.697 -6.185 1.00 0.00 C ATOM 307 C ILE A 22 -2.767 -8.543 -5.134 1.00 0.00 C ATOM 308 O ILE A 22 -3.200 -9.661 -5.411 1.00 0.00 O ATOM 309 CB ILE A 22 -0.590 -7.494 -5.758 1.00 0.00 C ATOM 310 CG1 ILE A 22 0.212 -6.860 -6.896 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.029 -8.820 -5.342 1.00 0.00 C ATOM 312 CD1 ILE A 22 1.558 -6.324 -6.461 1.00 0.00 C ATOM 0 H ILE A 22 -2.218 -5.612 -6.041 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.078 -8.217 -7.143 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.566 -6.820 -4.902 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.362 -7.601 -7.681 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.370 -6.048 -7.331 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.065 -8.660 -5.043 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.530 -9.236 -4.504 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.003 -9.516 -6.181 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.071 -5.889 -7.319 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.416 -5.559 -5.697 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.159 -7.137 -6.053 1.00 0.00 H new ATOM 324 N PHE A 23 -2.886 -7.999 -3.927 1.00 0.00 N ATOM 325 CA PHE A 23 -3.546 -8.703 -2.834 1.00 0.00 C ATOM 326 C PHE A 23 -4.830 -9.373 -3.314 1.00 0.00 C ATOM 327 O PHE A 23 -5.103 -10.528 -2.986 1.00 0.00 O ATOM 328 CB PHE A 23 -3.859 -7.734 -1.691 1.00 0.00 C ATOM 329 CG PHE A 23 -4.302 -8.418 -0.430 1.00 0.00 C ATOM 330 CD1 PHE A 23 -5.628 -8.778 -0.249 1.00 0.00 C ATOM 331 CD2 PHE A 23 -3.392 -8.703 0.576 1.00 0.00 C ATOM 332 CE1 PHE A 23 -6.037 -9.407 0.911 1.00 0.00 C ATOM 333 CE2 PHE A 23 -3.795 -9.333 1.738 1.00 0.00 C ATOM 334 CZ PHE A 23 -5.120 -9.686 1.906 1.00 0.00 C ATOM 0 H PHE A 23 -2.534 -7.074 -3.682 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.868 -9.476 -2.471 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.972 -7.137 -1.479 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.639 -7.044 -2.014 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.350 -8.564 -1.024 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.355 -8.429 0.450 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.074 -9.681 1.040 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.075 -9.549 2.514 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.438 -10.179 2.813 1.00 0.00 H new ATOM 344 N LYS A 24 -5.617 -8.639 -4.094 1.00 0.00 N ATOM 345 CA LYS A 24 -6.872 -9.160 -4.622 1.00 0.00 C ATOM 346 C LYS A 24 -6.641 -10.450 -5.402 1.00 0.00 C ATOM 347 O LYS A 24 -7.308 -11.458 -5.165 1.00 0.00 O ATOM 348 CB LYS A 24 -7.541 -8.119 -5.523 1.00 0.00 C ATOM 349 CG LYS A 24 -8.917 -8.535 -6.015 1.00 0.00 C ATOM 350 CD LYS A 24 -9.935 -8.538 -4.886 1.00 0.00 C ATOM 351 CE LYS A 24 -11.318 -8.924 -5.385 1.00 0.00 C ATOM 352 NZ LYS A 24 -12.385 -8.533 -4.422 1.00 0.00 N ATOM 0 H LYS A 24 -5.407 -7.681 -4.374 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.529 -9.379 -3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.628 -7.180 -4.976 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.899 -7.929 -6.383 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.245 -7.854 -6.800 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.861 -9.529 -6.458 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.619 -9.236 -4.111 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.975 -7.550 -4.428 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.504 -8.445 -6.347 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.356 -10.000 -5.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.313 -8.814 -4.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.223 -9.009 -3.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.366 -7.503 -4.282 1.00 0.00 H new ATOM 366 N ASP A 25 -5.693 -10.411 -6.332 1.00 0.00 N ATOM 367 CA ASP A 25 -5.372 -11.580 -7.145 1.00 0.00 C ATOM 368 C ASP A 25 -4.780 -12.693 -6.288 1.00 0.00 C ATOM 369 O ASP A 25 -5.349 -13.780 -6.183 1.00 0.00 O ATOM 370 CB ASP A 25 -4.393 -11.200 -8.257 1.00 0.00 C ATOM 371 CG ASP A 25 -3.784 -12.413 -8.931 1.00 0.00 C ATOM 372 OD1 ASP A 25 -4.513 -13.113 -9.664 1.00 0.00 O ATOM 373 OD2 ASP A 25 -2.577 -12.663 -8.726 1.00 0.00 O ATOM 0 H ASP A 25 -5.134 -9.584 -6.542 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.296 -11.945 -7.593 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.911 -10.596 -9.002 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.598 -10.581 -7.841 1.00 0.00 H new ATOM 378 N LYS A 26 -3.633 -12.415 -5.676 1.00 0.00 N ATOM 379 CA LYS A 26 -2.963 -13.392 -4.827 1.00 0.00 C ATOM 380 C LYS A 26 -3.974 -14.186 -4.006 1.00 0.00 C ATOM 381 O LYS A 26 -3.909 -15.413 -3.940 1.00 0.00 O ATOM 382 CB LYS A 26 -1.970 -12.693 -3.896 1.00 0.00 C ATOM 383 CG LYS A 26 -0.886 -11.924 -4.630 1.00 0.00 C ATOM 384 CD LYS A 26 0.221 -12.844 -5.115 1.00 0.00 C ATOM 385 CE LYS A 26 1.007 -12.217 -6.257 1.00 0.00 C ATOM 386 NZ LYS A 26 1.654 -13.247 -7.116 1.00 0.00 N ATOM 0 H LYS A 26 -3.149 -11.521 -5.753 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.422 -14.085 -5.471 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.514 -12.007 -3.247 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.503 -13.438 -3.252 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.323 -11.400 -5.480 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.466 -11.165 -3.969 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.895 -13.070 -4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.209 -13.790 -5.444 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.340 -11.605 -6.864 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.769 -11.552 -5.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.837 -12.848 -8.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.553 -13.544 -6.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.024 -14.070 -7.205 1.00 0.00 H new ATOM 400 N PHE A 27 -4.910 -13.476 -3.383 1.00 0.00 N ATOM 401 CA PHE A 27 -5.936 -14.115 -2.567 1.00 0.00 C ATOM 402 C PHE A 27 -6.651 -15.210 -3.351 1.00 0.00 C ATOM 403 O PHE A 27 -6.615 -16.382 -2.974 1.00 0.00 O ATOM 404 CB PHE A 27 -6.949 -13.076 -2.080 1.00 0.00 C ATOM 405 CG PHE A 27 -7.879 -13.596 -1.022 1.00 0.00 C ATOM 406 CD1 PHE A 27 -7.438 -13.776 0.279 1.00 0.00 C ATOM 407 CD2 PHE A 27 -9.195 -13.905 -1.328 1.00 0.00 C ATOM 408 CE1 PHE A 27 -8.292 -14.254 1.255 1.00 0.00 C ATOM 409 CE2 PHE A 27 -10.053 -14.384 -0.356 1.00 0.00 C ATOM 410 CZ PHE A 27 -9.600 -14.559 0.937 1.00 0.00 C ATOM 0 H PHE A 27 -4.979 -12.459 -3.428 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.448 -14.570 -1.705 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.412 -12.213 -1.688 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.536 -12.727 -2.929 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.415 -13.540 0.533 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -9.554 -13.770 -2.338 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -7.936 -14.389 2.266 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -11.076 -14.621 -0.607 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.268 -14.934 1.698 1.00 0.00 H new ATOM 420 N ILE A 28 -7.301 -14.821 -4.443 1.00 0.00 N ATOM 421 CA ILE A 28 -8.024 -15.771 -5.280 1.00 0.00 C ATOM 422 C ILE A 28 -7.235 -17.063 -5.453 1.00 0.00 C ATOM 423 O ILE A 28 -7.736 -18.151 -5.164 1.00 0.00 O ATOM 424 CB ILE A 28 -8.328 -15.177 -6.669 1.00 0.00 C ATOM 425 CG1 ILE A 28 -9.175 -13.911 -6.533 1.00 0.00 C ATOM 426 CG2 ILE A 28 -9.037 -16.205 -7.539 1.00 0.00 C ATOM 427 CD1 ILE A 28 -9.189 -13.056 -7.781 1.00 0.00 C ATOM 0 H ILE A 28 -7.342 -13.855 -4.769 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.964 -15.989 -4.773 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.386 -14.910 -7.148 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -10.198 -14.193 -6.284 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.796 -13.318 -5.700 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -9.246 -15.772 -8.517 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.400 -17.082 -7.659 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -9.974 -16.499 -7.065 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -9.809 -12.176 -7.612 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.172 -12.743 -8.019 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.596 -13.632 -8.612 1.00 0.00 H new ATOM 439 N GLN A 29 -5.999 -16.938 -5.924 1.00 0.00 N ATOM 440 CA GLN A 29 -5.140 -18.097 -6.134 1.00 0.00 C ATOM 441 C GLN A 29 -4.905 -18.844 -4.825 1.00 0.00 C ATOM 442 O GLN A 29 -5.211 -20.032 -4.714 1.00 0.00 O ATOM 443 CB GLN A 29 -3.801 -17.665 -6.734 1.00 0.00 C ATOM 444 CG GLN A 29 -3.815 -17.577 -8.252 1.00 0.00 C ATOM 445 CD GLN A 29 -4.316 -16.237 -8.755 1.00 0.00 C ATOM 446 OE1 GLN A 29 -3.927 -15.186 -8.248 1.00 0.00 O ATOM 447 NE2 GLN A 29 -5.185 -16.270 -9.759 1.00 0.00 N ATOM 0 H GLN A 29 -5.570 -16.045 -6.168 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.643 -18.768 -6.830 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.525 -16.693 -6.324 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -3.030 -18.371 -6.426 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.808 -17.750 -8.631 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.447 -18.370 -8.652 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.480 -17.165 -10.149 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.557 -15.400 -10.140 1.00 0.00 H new ATOM 456 N HIS A 30 -4.360 -18.142 -3.837 1.00 0.00 N ATOM 457 CA HIS A 30 -4.085 -18.740 -2.536 1.00 0.00 C ATOM 458 C HIS A 30 -4.990 -18.145 -1.462 1.00 0.00 C ATOM 459 O HIS A 30 -4.598 -17.254 -0.708 1.00 0.00 O ATOM 460 CB HIS A 30 -2.618 -18.533 -2.155 1.00 0.00 C ATOM 461 CG HIS A 30 -1.658 -18.913 -3.240 1.00 0.00 C ATOM 462 ND1 HIS A 30 -0.913 -17.990 -3.944 1.00 0.00 N ATOM 463 CD2 HIS A 30 -1.323 -20.125 -3.739 1.00 0.00 C ATOM 464 CE1 HIS A 30 -0.162 -18.618 -4.830 1.00 0.00 C ATOM 465 NE2 HIS A 30 -0.391 -19.916 -4.726 1.00 0.00 N ATOM 0 H HIS A 30 -4.100 -17.159 -3.913 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.287 -19.809 -2.606 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.463 -17.486 -1.894 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.396 -19.120 -1.263 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.715 -21.079 -3.420 1.00 0.00 H new ATOM 0 HE1 HIS A 30 0.523 -18.151 -5.522 1.00 0.00 H new ATOM 0 HE2 HIS A 30 0.052 -20.643 -5.287 1.00 0.00 H new ATOM 473 N PRO A 31 -6.233 -18.646 -1.390 1.00 0.00 N ATOM 474 CA PRO A 31 -7.220 -18.179 -0.413 1.00 0.00 C ATOM 475 C PRO A 31 -6.865 -18.591 1.012 1.00 0.00 C ATOM 476 O PRO A 31 -6.418 -19.712 1.251 1.00 0.00 O ATOM 477 CB PRO A 31 -8.514 -18.861 -0.861 1.00 0.00 C ATOM 478 CG PRO A 31 -8.066 -20.079 -1.593 1.00 0.00 C ATOM 479 CD PRO A 31 -6.769 -19.708 -2.258 1.00 0.00 C ATOM 0 HA PRO A 31 -7.284 -17.091 -0.386 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.141 -19.120 -0.008 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.104 -18.208 -1.504 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.929 -20.917 -0.909 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -8.808 -20.387 -2.329 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -6.090 -20.559 -2.318 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -6.927 -19.353 -3.277 1.00 0.00 H new ATOM 487 N LYS A 32 -7.069 -17.677 1.955 1.00 0.00 N ATOM 488 CA LYS A 32 -6.773 -17.946 3.358 1.00 0.00 C ATOM 489 C LYS A 32 -5.280 -18.186 3.562 1.00 0.00 C ATOM 490 O LYS A 32 -4.882 -19.029 4.364 1.00 0.00 O ATOM 491 CB LYS A 32 -7.566 -19.161 3.844 1.00 0.00 C ATOM 492 CG LYS A 32 -9.071 -18.985 3.743 1.00 0.00 C ATOM 493 CD LYS A 32 -9.798 -20.313 3.868 1.00 0.00 C ATOM 494 CE LYS A 32 -11.291 -20.114 4.082 1.00 0.00 C ATOM 495 NZ LYS A 32 -11.975 -21.388 4.439 1.00 0.00 N ATOM 0 H LYS A 32 -7.438 -16.744 1.773 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.066 -17.072 3.940 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.271 -20.034 3.261 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.301 -19.366 4.881 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.412 -18.307 4.526 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.321 -18.521 2.789 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.634 -20.905 2.967 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.382 -20.879 4.701 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.450 -19.382 4.874 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.736 -19.704 3.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.990 -21.210 4.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.845 -22.078 3.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.568 -21.766 5.318 1.00 0.00 H new ATOM 509 N ASN A 33 -4.460 -17.437 2.833 1.00 0.00 N ATOM 510 CA ASN A 33 -3.011 -17.568 2.936 1.00 0.00 C ATOM 511 C ASN A 33 -2.352 -16.201 3.100 1.00 0.00 C ATOM 512 O ASN A 33 -1.906 -15.594 2.126 1.00 0.00 O ATOM 513 CB ASN A 33 -2.452 -18.271 1.697 1.00 0.00 C ATOM 514 CG ASN A 33 -2.393 -19.777 1.864 1.00 0.00 C ATOM 515 OD1 ASN A 33 -3.017 -20.521 1.108 1.00 0.00 O ATOM 516 ND2 ASN A 33 -1.640 -20.232 2.858 1.00 0.00 N ATOM 0 H ASN A 33 -4.774 -16.733 2.165 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.787 -18.168 3.818 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.072 -18.028 0.834 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.452 -17.892 1.488 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.561 -21.236 3.020 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.140 -19.578 3.460 1.00 0.00 H new ATOM 523 N PHE A 34 -2.294 -15.724 4.339 1.00 0.00 N ATOM 524 CA PHE A 34 -1.690 -14.429 4.631 1.00 0.00 C ATOM 525 C PHE A 34 -0.177 -14.479 4.439 1.00 0.00 C ATOM 526 O PHE A 34 0.401 -13.635 3.755 1.00 0.00 O ATOM 527 CB PHE A 34 -2.020 -14.000 6.062 1.00 0.00 C ATOM 528 CG PHE A 34 -3.489 -13.804 6.306 1.00 0.00 C ATOM 529 CD1 PHE A 34 -4.207 -12.870 5.577 1.00 0.00 C ATOM 530 CD2 PHE A 34 -4.151 -14.554 7.265 1.00 0.00 C ATOM 531 CE1 PHE A 34 -5.559 -12.688 5.798 1.00 0.00 C ATOM 532 CE2 PHE A 34 -5.503 -14.377 7.490 1.00 0.00 C ATOM 533 CZ PHE A 34 -6.208 -13.443 6.757 1.00 0.00 C ATOM 0 H PHE A 34 -2.657 -16.214 5.156 1.00 0.00 H new ATOM 0 HA PHE A 34 -2.103 -13.698 3.936 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.642 -14.752 6.754 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.496 -13.070 6.284 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -3.704 -12.277 4.827 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -3.604 -15.285 7.843 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -6.108 -11.957 5.222 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -6.008 -14.969 8.239 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.264 -13.303 6.933 1.00 0.00 H new ATOM 543 N GLY A 35 0.459 -15.474 5.050 1.00 0.00 N ATOM 544 CA GLY A 35 1.899 -15.616 4.935 1.00 0.00 C ATOM 545 C GLY A 35 2.359 -15.705 3.494 1.00 0.00 C ATOM 546 O GLY A 35 3.285 -15.002 3.086 1.00 0.00 O ATOM 0 H GLY A 35 0.003 -16.184 5.623 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.384 -14.767 5.416 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.217 -16.511 5.471 1.00 0.00 H new ATOM 550 N LEU A 36 1.715 -16.570 2.720 1.00 0.00 N ATOM 551 CA LEU A 36 2.065 -16.750 1.315 1.00 0.00 C ATOM 552 C LEU A 36 1.991 -15.425 0.563 1.00 0.00 C ATOM 553 O LEU A 36 2.982 -14.969 -0.009 1.00 0.00 O ATOM 554 CB LEU A 36 1.132 -17.772 0.663 1.00 0.00 C ATOM 555 CG LEU A 36 1.695 -18.519 -0.547 1.00 0.00 C ATOM 556 CD1 LEU A 36 2.779 -19.493 -0.116 1.00 0.00 C ATOM 557 CD2 LEU A 36 0.583 -19.247 -1.289 1.00 0.00 C ATOM 0 H LEU A 36 0.947 -17.159 3.041 1.00 0.00 H new ATOM 0 HA LEU A 36 3.089 -17.119 1.265 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.846 -18.506 1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.221 -17.258 0.356 1.00 0.00 H new ATOM 0 HG LEU A 36 2.140 -17.791 -1.225 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.168 -20.015 -0.990 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.588 -18.946 0.369 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.360 -20.217 0.583 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.002 -19.773 -2.147 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.108 -19.965 -0.620 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.158 -18.525 -1.632 1.00 0.00 H new ATOM 569 N ILE A 37 0.813 -14.811 0.569 1.00 0.00 N ATOM 570 CA ILE A 37 0.612 -13.538 -0.111 1.00 0.00 C ATOM 571 C ILE A 37 1.655 -12.514 0.322 1.00 0.00 C ATOM 572 O ILE A 37 2.381 -11.964 -0.507 1.00 0.00 O ATOM 573 CB ILE A 37 -0.793 -12.969 0.163 1.00 0.00 C ATOM 574 CG1 ILE A 37 -1.865 -13.984 -0.240 1.00 0.00 C ATOM 575 CG2 ILE A 37 -0.989 -11.658 -0.584 1.00 0.00 C ATOM 576 CD1 ILE A 37 -3.209 -13.733 0.408 1.00 0.00 C ATOM 0 H ILE A 37 -0.017 -15.175 1.037 1.00 0.00 H new ATOM 0 HA ILE A 37 0.715 -13.731 -1.179 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.888 -12.773 1.231 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.984 -13.964 -1.323 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.524 -14.985 0.025 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.986 -11.269 -0.380 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.243 -10.936 -0.253 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.878 -11.829 -1.655 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.920 -14.490 0.077 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.105 -13.782 1.492 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.572 -12.746 0.123 1.00 0.00 H new ATOM 588 N ALA A 38 1.726 -12.264 1.625 1.00 0.00 N ATOM 589 CA ALA A 38 2.684 -11.307 2.168 1.00 0.00 C ATOM 590 C ALA A 38 4.069 -11.516 1.564 1.00 0.00 C ATOM 591 O ALA A 38 4.725 -10.559 1.150 1.00 0.00 O ATOM 592 CB ALA A 38 2.744 -11.424 3.684 1.00 0.00 C ATOM 0 H ALA A 38 1.132 -12.710 2.324 1.00 0.00 H new ATOM 0 HA ALA A 38 2.349 -10.304 1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.463 -10.704 4.076 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.759 -11.219 4.104 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.053 -12.432 3.959 1.00 0.00 H new ATOM 598 N SER A 39 4.508 -12.769 1.519 1.00 0.00 N ATOM 599 CA SER A 39 5.817 -13.101 0.969 1.00 0.00 C ATOM 600 C SER A 39 6.093 -12.299 -0.299 1.00 0.00 C ATOM 601 O SER A 39 7.170 -11.724 -0.461 1.00 0.00 O ATOM 602 CB SER A 39 5.903 -14.599 0.669 1.00 0.00 C ATOM 603 OG SER A 39 7.248 -15.005 0.485 1.00 0.00 O ATOM 0 H SER A 39 3.977 -13.571 1.857 1.00 0.00 H new ATOM 0 HA SER A 39 6.572 -12.843 1.712 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.458 -15.163 1.489 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.325 -14.828 -0.226 1.00 0.00 H new ATOM 0 HG SER A 39 7.277 -15.966 0.296 1.00 0.00 H new ATOM 609 N TYR A 40 5.114 -12.266 -1.196 1.00 0.00 N ATOM 610 CA TYR A 40 5.251 -11.538 -2.451 1.00 0.00 C ATOM 611 C TYR A 40 5.603 -10.076 -2.197 1.00 0.00 C ATOM 612 O TYR A 40 6.546 -9.540 -2.783 1.00 0.00 O ATOM 613 CB TYR A 40 3.957 -11.628 -3.262 1.00 0.00 C ATOM 614 CG TYR A 40 3.708 -12.997 -3.853 1.00 0.00 C ATOM 615 CD1 TYR A 40 4.293 -13.373 -5.056 1.00 0.00 C ATOM 616 CD2 TYR A 40 2.887 -13.915 -3.210 1.00 0.00 C ATOM 617 CE1 TYR A 40 4.067 -14.622 -5.601 1.00 0.00 C ATOM 618 CE2 TYR A 40 2.657 -15.167 -3.746 1.00 0.00 C ATOM 619 CZ TYR A 40 3.249 -15.516 -4.942 1.00 0.00 C ATOM 620 OH TYR A 40 3.022 -16.763 -5.481 1.00 0.00 O ATOM 0 H TYR A 40 4.216 -12.735 -1.077 1.00 0.00 H new ATOM 0 HA TYR A 40 6.061 -11.995 -3.019 1.00 0.00 H new ATOM 0 HB2 TYR A 40 3.117 -11.360 -2.621 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.991 -10.894 -4.067 1.00 0.00 H new ATOM 0 HD1 TYR A 40 4.936 -12.677 -5.574 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.420 -13.645 -2.274 1.00 0.00 H new ATOM 0 HE1 TYR A 40 4.528 -14.897 -6.538 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.017 -15.869 -3.232 1.00 0.00 H new ATOM 0 HH TYR A 40 2.425 -17.270 -4.892 1.00 0.00 H new ATOM 630 N LEU A 41 4.840 -9.434 -1.319 1.00 0.00 N ATOM 631 CA LEU A 41 5.071 -8.033 -0.984 1.00 0.00 C ATOM 632 C LEU A 41 6.217 -7.892 0.012 1.00 0.00 C ATOM 633 O LEU A 41 5.994 -7.676 1.203 1.00 0.00 O ATOM 634 CB LEU A 41 3.799 -7.410 -0.407 1.00 0.00 C ATOM 635 CG LEU A 41 2.605 -7.318 -1.358 1.00 0.00 C ATOM 636 CD1 LEU A 41 1.299 -7.348 -0.579 1.00 0.00 C ATOM 637 CD2 LEU A 41 2.694 -6.057 -2.205 1.00 0.00 C ATOM 0 H LEU A 41 4.056 -9.861 -0.826 1.00 0.00 H new ATOM 0 HA LEU A 41 5.343 -7.507 -1.899 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.499 -7.989 0.466 1.00 0.00 H new ATOM 0 HB3 LEU A 41 4.037 -6.406 -0.057 1.00 0.00 H new ATOM 0 HG LEU A 41 2.627 -8.181 -2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.460 -7.282 -1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.232 -8.279 -0.017 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.267 -6.505 0.111 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.836 -6.008 -2.876 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.697 -5.182 -1.555 1.00 0.00 H new ATOM 0 HD23 LEU A 41 3.613 -6.077 -2.791 1.00 0.00 H new ATOM 649 N GLU A 42 7.444 -8.014 -0.484 1.00 0.00 N ATOM 650 CA GLU A 42 8.625 -7.899 0.363 1.00 0.00 C ATOM 651 C GLU A 42 8.597 -6.599 1.163 1.00 0.00 C ATOM 652 O GLU A 42 8.866 -6.591 2.364 1.00 0.00 O ATOM 653 CB GLU A 42 9.897 -7.960 -0.485 1.00 0.00 C ATOM 654 CG GLU A 42 9.988 -6.859 -1.528 1.00 0.00 C ATOM 655 CD GLU A 42 10.633 -5.596 -0.988 1.00 0.00 C ATOM 656 OE1 GLU A 42 11.689 -5.704 -0.331 1.00 0.00 O ATOM 657 OE2 GLU A 42 10.080 -4.501 -1.223 1.00 0.00 O ATOM 0 H GLU A 42 7.646 -8.192 -1.468 1.00 0.00 H new ATOM 0 HA GLU A 42 8.622 -8.736 1.061 1.00 0.00 H new ATOM 0 HB2 GLU A 42 10.765 -7.899 0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.944 -8.927 -0.985 1.00 0.00 H new ATOM 0 HG2 GLU A 42 10.562 -7.219 -2.382 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.988 -6.625 -1.892 1.00 0.00 H new ATOM 664 N ARG A 43 8.269 -5.503 0.487 1.00 0.00 N ATOM 665 CA ARG A 43 8.206 -4.198 1.133 1.00 0.00 C ATOM 666 C ARG A 43 7.468 -4.285 2.466 1.00 0.00 C ATOM 667 O ARG A 43 8.022 -3.964 3.518 1.00 0.00 O ATOM 668 CB ARG A 43 7.513 -3.185 0.220 1.00 0.00 C ATOM 669 CG ARG A 43 7.996 -1.758 0.415 1.00 0.00 C ATOM 670 CD ARG A 43 7.451 -1.155 1.700 1.00 0.00 C ATOM 671 NE ARG A 43 8.136 0.084 2.058 1.00 0.00 N ATOM 672 CZ ARG A 43 7.990 1.223 1.392 1.00 0.00 C ATOM 673 NH1 ARG A 43 7.187 1.280 0.339 1.00 0.00 N ATOM 674 NH2 ARG A 43 8.648 2.309 1.779 1.00 0.00 N ATOM 0 H ARG A 43 8.043 -5.493 -0.508 1.00 0.00 H new ATOM 0 HA ARG A 43 9.227 -3.866 1.323 1.00 0.00 H new ATOM 0 HB2 ARG A 43 7.674 -3.475 -0.818 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.438 -3.223 0.399 1.00 0.00 H new ATOM 0 HG2 ARG A 43 9.086 -1.742 0.438 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.686 -1.149 -0.434 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.385 -0.959 1.585 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.557 -1.875 2.511 1.00 0.00 H new ATOM 0 HE ARG A 43 8.761 0.074 2.864 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.680 0.448 0.039 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.076 2.156 -0.171 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.267 2.269 2.589 1.00 0.00 H new ATOM 0 HH22 ARG A 43 8.535 3.184 1.266 1.00 0.00 H new ATOM 688 N LYS A 44 6.214 -4.722 2.414 1.00 0.00 N ATOM 689 CA LYS A 44 5.399 -4.853 3.616 1.00 0.00 C ATOM 690 C LYS A 44 5.732 -6.142 4.361 1.00 0.00 C ATOM 691 O LYS A 44 6.562 -6.932 3.913 1.00 0.00 O ATOM 692 CB LYS A 44 3.912 -4.830 3.254 1.00 0.00 C ATOM 693 CG LYS A 44 3.509 -3.628 2.418 1.00 0.00 C ATOM 694 CD LYS A 44 2.007 -3.399 2.458 1.00 0.00 C ATOM 695 CE LYS A 44 1.529 -2.618 1.244 1.00 0.00 C ATOM 696 NZ LYS A 44 1.349 -3.496 0.055 1.00 0.00 N ATOM 0 H LYS A 44 5.740 -4.991 1.552 1.00 0.00 H new ATOM 0 HA LYS A 44 5.621 -4.009 4.269 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.665 -5.741 2.708 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.323 -4.838 4.171 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.023 -2.740 2.785 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.828 -3.778 1.386 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.493 -4.359 2.500 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.745 -2.857 3.367 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.585 -2.125 1.478 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.249 -1.834 1.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.794 -3.053 -0.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.793 -4.419 0.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.334 -3.630 -0.127 1.00 0.00 H new ATOM 710 N SER A 45 5.077 -6.347 5.500 1.00 0.00 N ATOM 711 CA SER A 45 5.306 -7.540 6.308 1.00 0.00 C ATOM 712 C SER A 45 4.044 -8.394 6.385 1.00 0.00 C ATOM 713 O SER A 45 3.012 -8.050 5.808 1.00 0.00 O ATOM 714 CB SER A 45 5.757 -7.148 7.717 1.00 0.00 C ATOM 715 OG SER A 45 4.701 -6.538 8.439 1.00 0.00 O ATOM 0 H SER A 45 4.385 -5.704 5.884 1.00 0.00 H new ATOM 0 HA SER A 45 6.092 -8.126 5.832 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.103 -8.033 8.251 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.602 -6.463 7.654 1.00 0.00 H new ATOM 0 HG SER A 45 5.014 -6.298 9.336 1.00 0.00 H new ATOM 721 N VAL A 46 4.135 -9.510 7.101 1.00 0.00 N ATOM 722 CA VAL A 46 3.002 -10.414 7.255 1.00 0.00 C ATOM 723 C VAL A 46 1.849 -9.731 7.983 1.00 0.00 C ATOM 724 O VAL A 46 0.734 -9.628 7.471 1.00 0.00 O ATOM 725 CB VAL A 46 3.399 -11.687 8.027 1.00 0.00 C ATOM 726 CG1 VAL A 46 2.229 -12.198 8.854 1.00 0.00 C ATOM 727 CG2 VAL A 46 3.894 -12.759 7.068 1.00 0.00 C ATOM 0 H VAL A 46 4.982 -9.810 7.584 1.00 0.00 H new ATOM 0 HA VAL A 46 2.681 -10.692 6.251 1.00 0.00 H new ATOM 0 HB VAL A 46 4.212 -11.438 8.709 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.529 -13.097 9.392 1.00 0.00 H new ATOM 0 HG12 VAL A 46 1.926 -11.432 9.568 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.392 -12.431 8.195 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.170 -13.651 7.630 1.00 0.00 H new ATOM 0 HG22 VAL A 46 3.103 -13.007 6.360 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.764 -12.388 6.526 1.00 0.00 H new ATOM 737 N PRO A 47 2.121 -9.253 9.206 1.00 0.00 N ATOM 738 CA PRO A 47 1.120 -8.570 10.030 1.00 0.00 C ATOM 739 C PRO A 47 0.745 -7.202 9.472 1.00 0.00 C ATOM 740 O PRO A 47 -0.041 -6.469 10.074 1.00 0.00 O ATOM 741 CB PRO A 47 1.816 -8.424 11.385 1.00 0.00 C ATOM 742 CG PRO A 47 3.271 -8.434 11.066 1.00 0.00 C ATOM 743 CD PRO A 47 3.428 -9.342 9.878 1.00 0.00 C ATOM 0 HA PRO A 47 0.182 -9.124 10.075 1.00 0.00 H new ATOM 0 HB2 PRO A 47 1.526 -7.498 11.881 1.00 0.00 H new ATOM 0 HB3 PRO A 47 1.552 -9.242 12.056 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.628 -7.429 10.839 1.00 0.00 H new ATOM 0 HG3 PRO A 47 3.854 -8.795 11.913 1.00 0.00 H new ATOM 0 HD2 PRO A 47 4.238 -9.015 9.226 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.656 -10.364 10.181 1.00 0.00 H new ATOM 751 N ASP A 48 1.310 -6.863 8.319 1.00 0.00 N ATOM 752 CA ASP A 48 1.034 -5.582 7.679 1.00 0.00 C ATOM 753 C ASP A 48 -0.263 -5.644 6.878 1.00 0.00 C ATOM 754 O ASP A 48 -1.020 -4.674 6.829 1.00 0.00 O ATOM 755 CB ASP A 48 2.194 -5.184 6.765 1.00 0.00 C ATOM 756 CG ASP A 48 2.336 -3.681 6.631 1.00 0.00 C ATOM 757 OD1 ASP A 48 2.178 -2.977 7.651 1.00 0.00 O ATOM 758 OD2 ASP A 48 2.606 -3.208 5.507 1.00 0.00 O ATOM 0 H ASP A 48 1.962 -7.458 7.808 1.00 0.00 H new ATOM 0 HA ASP A 48 0.923 -4.830 8.460 1.00 0.00 H new ATOM 0 HB2 ASP A 48 3.122 -5.600 7.158 1.00 0.00 H new ATOM 0 HB3 ASP A 48 2.042 -5.621 5.778 1.00 0.00 H new ATOM 763 N CYS A 49 -0.512 -6.789 6.251 1.00 0.00 N ATOM 764 CA CYS A 49 -1.717 -6.976 5.451 1.00 0.00 C ATOM 765 C CYS A 49 -2.932 -7.205 6.343 1.00 0.00 C ATOM 766 O CYS A 49 -4.025 -6.715 6.059 1.00 0.00 O ATOM 767 CB CYS A 49 -1.540 -8.157 4.496 1.00 0.00 C ATOM 768 SG CYS A 49 -0.415 -7.832 3.118 1.00 0.00 S ATOM 0 H CYS A 49 0.104 -7.601 6.281 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.883 -6.069 4.870 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.169 -9.013 5.059 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.515 -8.436 4.097 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.490 -6.578 2.783 1.00 0.00 H new ATOM 774 N VAL A 50 -2.734 -7.954 7.423 1.00 0.00 N ATOM 775 CA VAL A 50 -3.814 -8.250 8.358 1.00 0.00 C ATOM 776 C VAL A 50 -4.743 -7.051 8.520 1.00 0.00 C ATOM 777 O VAL A 50 -5.941 -7.139 8.250 1.00 0.00 O ATOM 778 CB VAL A 50 -3.266 -8.651 9.740 1.00 0.00 C ATOM 779 CG1 VAL A 50 -4.405 -8.852 10.728 1.00 0.00 C ATOM 780 CG2 VAL A 50 -2.416 -9.908 9.630 1.00 0.00 C ATOM 0 H VAL A 50 -1.835 -8.367 7.673 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.374 -9.087 7.941 1.00 0.00 H new ATOM 0 HB VAL A 50 -2.634 -7.844 10.111 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -3.999 -9.135 11.699 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -4.969 -7.924 10.827 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -5.065 -9.641 10.367 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -2.036 -10.178 10.615 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.023 -10.725 9.239 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -1.579 -9.723 8.957 1.00 0.00 H new ATOM 790 N LEU A 51 -4.182 -5.931 8.962 1.00 0.00 N ATOM 791 CA LEU A 51 -4.960 -4.712 9.160 1.00 0.00 C ATOM 792 C LEU A 51 -5.710 -4.332 7.888 1.00 0.00 C ATOM 793 O LEU A 51 -6.915 -4.082 7.917 1.00 0.00 O ATOM 794 CB LEU A 51 -4.045 -3.564 9.589 1.00 0.00 C ATOM 795 CG LEU A 51 -3.692 -3.506 11.076 1.00 0.00 C ATOM 796 CD1 LEU A 51 -2.693 -4.596 11.430 1.00 0.00 C ATOM 797 CD2 LEU A 51 -3.140 -2.135 11.440 1.00 0.00 C ATOM 0 H LEU A 51 -3.192 -5.841 9.190 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.690 -4.900 9.947 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.119 -3.632 9.019 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.521 -2.623 9.312 1.00 0.00 H new ATOM 0 HG LEU A 51 -4.602 -3.674 11.653 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.454 -4.539 12.492 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.125 -5.572 11.207 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.783 -4.460 10.845 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.894 -2.112 12.502 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.242 -1.938 10.855 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.888 -1.372 11.224 1.00 0.00 H new ATOM 809 N TYR A 52 -4.989 -4.292 6.772 1.00 0.00 N ATOM 810 CA TYR A 52 -5.587 -3.942 5.489 1.00 0.00 C ATOM 811 C TYR A 52 -6.906 -4.681 5.283 1.00 0.00 C ATOM 812 O TYR A 52 -7.937 -4.068 5.005 1.00 0.00 O ATOM 813 CB TYR A 52 -4.622 -4.269 4.348 1.00 0.00 C ATOM 814 CG TYR A 52 -5.186 -3.977 2.976 1.00 0.00 C ATOM 815 CD1 TYR A 52 -5.501 -2.678 2.595 1.00 0.00 C ATOM 816 CD2 TYR A 52 -5.406 -4.999 2.061 1.00 0.00 C ATOM 817 CE1 TYR A 52 -6.018 -2.407 1.343 1.00 0.00 C ATOM 818 CE2 TYR A 52 -5.920 -4.737 0.806 1.00 0.00 C ATOM 819 CZ TYR A 52 -6.225 -3.439 0.452 1.00 0.00 C ATOM 820 OH TYR A 52 -6.739 -3.174 -0.797 1.00 0.00 O ATOM 0 H TYR A 52 -3.991 -4.497 6.730 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.789 -2.871 5.490 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.705 -3.696 4.484 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.351 -5.323 4.403 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -5.339 -1.867 3.289 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -5.171 -6.017 2.336 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -6.259 -1.392 1.063 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -6.082 -5.543 0.106 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.822 -4.010 -1.301 1.00 0.00 H new ATOM 830 N TYR A 53 -6.864 -6.001 5.420 1.00 0.00 N ATOM 831 CA TYR A 53 -8.054 -6.826 5.248 1.00 0.00 C ATOM 832 C TYR A 53 -9.229 -6.258 6.039 1.00 0.00 C ATOM 833 O TYR A 53 -10.304 -6.015 5.488 1.00 0.00 O ATOM 834 CB TYR A 53 -7.774 -8.264 5.689 1.00 0.00 C ATOM 835 CG TYR A 53 -9.023 -9.092 5.881 1.00 0.00 C ATOM 836 CD1 TYR A 53 -9.758 -9.540 4.791 1.00 0.00 C ATOM 837 CD2 TYR A 53 -9.468 -9.430 7.154 1.00 0.00 C ATOM 838 CE1 TYR A 53 -10.901 -10.298 4.961 1.00 0.00 C ATOM 839 CE2 TYR A 53 -10.609 -10.188 7.334 1.00 0.00 C ATOM 840 CZ TYR A 53 -11.322 -10.618 6.235 1.00 0.00 C ATOM 841 OH TYR A 53 -12.459 -11.375 6.409 1.00 0.00 O ATOM 0 H TYR A 53 -6.019 -6.523 5.650 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.316 -6.824 4.190 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -7.139 -8.746 4.945 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -7.213 -8.246 6.623 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -9.430 -9.291 3.792 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -8.912 -9.094 8.017 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -11.461 -10.638 4.102 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -10.941 -10.442 8.330 1.00 0.00 H new ATOM 0 HH TYR A 53 -12.617 -11.512 7.366 1.00 0.00 H new ATOM 851 N TYR A 54 -9.016 -6.050 7.333 1.00 0.00 N ATOM 852 CA TYR A 54 -10.057 -5.513 8.202 1.00 0.00 C ATOM 853 C TYR A 54 -10.532 -4.151 7.706 1.00 0.00 C ATOM 854 O TYR A 54 -11.730 -3.924 7.530 1.00 0.00 O ATOM 855 CB TYR A 54 -9.541 -5.394 9.637 1.00 0.00 C ATOM 856 CG TYR A 54 -9.219 -6.725 10.278 1.00 0.00 C ATOM 857 CD1 TYR A 54 -10.184 -7.720 10.385 1.00 0.00 C ATOM 858 CD2 TYR A 54 -7.949 -6.990 10.774 1.00 0.00 C ATOM 859 CE1 TYR A 54 -9.895 -8.937 10.970 1.00 0.00 C ATOM 860 CE2 TYR A 54 -7.649 -8.205 11.359 1.00 0.00 C ATOM 861 CZ TYR A 54 -8.626 -9.175 11.456 1.00 0.00 C ATOM 862 OH TYR A 54 -8.333 -10.387 12.038 1.00 0.00 O ATOM 0 H TYR A 54 -8.132 -6.245 7.804 1.00 0.00 H new ATOM 0 HA TYR A 54 -10.902 -6.201 8.182 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -8.646 -4.772 9.642 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -10.289 -4.881 10.242 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -11.178 -7.538 10.004 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -7.182 -6.233 10.701 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -10.658 -9.698 11.047 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -6.656 -8.395 11.738 1.00 0.00 H new ATOM 0 HH TYR A 54 -7.396 -10.393 12.327 1.00 0.00 H new ATOM 872 N LEU A 55 -9.585 -3.247 7.481 1.00 0.00 N ATOM 873 CA LEU A 55 -9.905 -1.906 7.004 1.00 0.00 C ATOM 874 C LEU A 55 -10.841 -1.965 5.801 1.00 0.00 C ATOM 875 O LEU A 55 -11.835 -1.241 5.738 1.00 0.00 O ATOM 876 CB LEU A 55 -8.624 -1.157 6.631 1.00 0.00 C ATOM 877 CG LEU A 55 -7.591 -0.999 7.747 1.00 0.00 C ATOM 878 CD1 LEU A 55 -6.245 -0.585 7.173 1.00 0.00 C ATOM 879 CD2 LEU A 55 -8.068 0.015 8.776 1.00 0.00 C ATOM 0 H LEU A 55 -8.589 -3.418 7.621 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.410 -1.372 7.809 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -8.152 -1.677 5.797 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -8.898 -0.164 6.273 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.471 -1.962 8.244 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -5.522 -0.477 7.982 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.897 -1.346 6.475 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.349 0.366 6.651 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.320 0.114 9.563 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -8.217 0.981 8.293 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -9.009 -0.323 9.210 1.00 0.00 H new ATOM 891 N THR A 56 -10.519 -2.835 4.848 1.00 0.00 N ATOM 892 CA THR A 56 -11.331 -2.990 3.648 1.00 0.00 C ATOM 893 C THR A 56 -11.697 -4.451 3.417 1.00 0.00 C ATOM 894 O THR A 56 -11.160 -5.102 2.520 1.00 0.00 O ATOM 895 CB THR A 56 -10.601 -2.451 2.403 1.00 0.00 C ATOM 896 OG1 THR A 56 -9.293 -3.027 2.314 1.00 0.00 O ATOM 897 CG2 THR A 56 -10.491 -0.935 2.453 1.00 0.00 C ATOM 0 H THR A 56 -9.701 -3.443 4.885 1.00 0.00 H new ATOM 0 HA THR A 56 -12.241 -2.411 3.805 1.00 0.00 H new ATOM 0 HB THR A 56 -11.180 -2.728 1.522 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.369 -4.001 2.235 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.972 -0.578 1.563 1.00 0.00 H new ATOM 0 HG22 THR A 56 -11.489 -0.499 2.490 1.00 0.00 H new ATOM 0 HG23 THR A 56 -9.933 -0.640 3.342 1.00 0.00 H new