USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 307 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 42 MET CE :methyl -113:sc= -1.14 (180deg=-0.569) USER MOD Set 1.2: A 60 HIS : no HE2:sc= -0.308 K(o=-1.4,f=-2.8) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 23 ASN : amide:sc= -0.197 K(o=-0.2,f=-0.99) USER MOD Single : A 26 ASN : amide:sc= -0.208 K(o=-0.21,f=-2.4!) USER MOD Single : A 27 TYR OH : rot -102:sc= 0.0923 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -5.91! C(o=-5.9!,f=-8.4!) USER MOD Single : A 39 ASN :FLIP amide:sc= 0 F(o=-0.53,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.0943 X(o=-0.094,f=0) USER MOD Single : A 43 MET CE :methyl 136:sc= -0.226 (180deg=-0.948) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0261 USER MOD Single : A 50 ASN : amide:sc= -0.094 K(o=-0.094,f=-1.9!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N ARG A 18 -11.146 9.468 6.648 1.00 0.00 N ATOM 199 CA ARG A 18 -9.848 8.807 6.586 1.00 0.00 C ATOM 200 C ARG A 18 -10.002 7.342 6.188 1.00 0.00 C ATOM 201 O ARG A 18 -9.332 6.466 6.735 1.00 0.00 O ATOM 202 CB ARG A 18 -9.135 8.907 7.936 1.00 0.00 C ATOM 203 CG ARG A 18 -8.497 10.263 8.188 1.00 0.00 C ATOM 204 CD ARG A 18 -8.335 10.535 9.676 1.00 0.00 C ATOM 205 NE ARG A 18 -8.326 11.965 9.973 1.00 0.00 N ATOM 206 CZ ARG A 18 -8.485 12.462 11.195 1.00 0.00 C ATOM 207 NH1 ARG A 18 -8.663 11.649 12.227 1.00 0.00 N ATOM 208 NH2 ARG A 18 -8.465 13.775 11.385 1.00 0.00 N ATOM 0 HA ARG A 18 -9.248 9.311 5.828 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.850 8.698 8.732 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.365 8.137 7.989 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.523 10.304 7.701 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.111 11.044 7.739 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.148 10.056 10.223 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.406 10.086 10.028 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.190 12.617 9.201 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.678 10.639 12.084 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.785 12.033 13.164 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.328 14.403 10.593 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.587 14.156 12.323 1.00 0.00 H new ATOM 222 N TRP A 19 -10.890 7.084 5.235 1.00 0.00 N ATOM 223 CA TRP A 19 -11.133 5.725 4.764 1.00 0.00 C ATOM 224 C TRP A 19 -11.000 5.642 3.247 1.00 0.00 C ATOM 225 O TRP A 19 -11.184 6.635 2.543 1.00 0.00 O ATOM 226 CB TRP A 19 -12.524 5.256 5.193 1.00 0.00 C ATOM 227 CG TRP A 19 -13.564 6.332 5.116 1.00 0.00 C ATOM 228 CD1 TRP A 19 -14.022 7.105 6.144 1.00 0.00 C ATOM 229 CD2 TRP A 19 -14.277 6.753 3.947 1.00 0.00 C ATOM 230 NE1 TRP A 19 -14.976 7.981 5.686 1.00 0.00 N ATOM 231 CE2 TRP A 19 -15.150 7.786 4.341 1.00 0.00 C ATOM 232 CE3 TRP A 19 -14.261 6.360 2.606 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -15.998 8.427 3.442 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -15.103 6.997 1.715 1.00 0.00 C ATOM 235 CH2 TRP A 19 -15.961 8.022 2.136 1.00 0.00 C ATOM 0 H TRP A 19 -11.454 7.798 4.773 1.00 0.00 H new ATOM 0 HA TRP A 19 -10.383 5.073 5.211 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -12.828 4.421 4.562 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -12.474 4.882 6.215 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -13.684 7.038 7.167 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -15.474 8.666 6.255 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -13.602 5.572 2.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -16.661 9.216 3.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -15.100 6.700 0.677 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -16.606 8.502 1.415 1.00 0.00 H new ATOM 246 N CYS A 20 -10.680 4.452 2.750 1.00 0.00 N ATOM 247 CA CYS A 20 -10.522 4.240 1.316 1.00 0.00 C ATOM 248 C CYS A 20 -11.852 3.856 0.674 1.00 0.00 C ATOM 249 O CYS A 20 -12.821 3.544 1.366 1.00 0.00 O ATOM 250 CB CYS A 20 -9.482 3.149 1.053 1.00 0.00 C ATOM 251 SG CYS A 20 -7.819 3.538 1.686 1.00 0.00 S ATOM 0 H CYS A 20 -10.525 3.620 3.319 1.00 0.00 H new ATOM 0 HA CYS A 20 -10.180 5.174 0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.824 2.219 1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.418 2.974 -0.021 1.00 0.00 H new ATOM 256 N HIS A 21 -11.890 3.882 -0.655 1.00 0.00 N ATOM 257 CA HIS A 21 -13.100 3.536 -1.392 1.00 0.00 C ATOM 258 C HIS A 21 -12.821 2.433 -2.409 1.00 0.00 C ATOM 259 O HIS A 21 -12.478 2.709 -3.559 1.00 0.00 O ATOM 260 CB HIS A 21 -13.661 4.769 -2.100 1.00 0.00 C ATOM 261 CG HIS A 21 -15.008 4.546 -2.715 1.00 0.00 C ATOM 262 ND1 HIS A 21 -16.093 4.081 -2.002 1.00 0.00 N ATOM 263 CD2 HIS A 21 -15.444 4.728 -3.984 1.00 0.00 C ATOM 264 CE1 HIS A 21 -17.137 3.985 -2.806 1.00 0.00 C ATOM 265 NE2 HIS A 21 -16.770 4.372 -4.014 1.00 0.00 N ATOM 0 H HIS A 21 -11.097 4.139 -1.243 1.00 0.00 H new ATOM 0 HA HIS A 21 -13.838 3.169 -0.678 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -13.729 5.589 -1.385 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -12.963 5.080 -2.877 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -14.858 5.086 -4.817 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -18.123 3.647 -2.523 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -17.373 4.402 -4.836 1.00 0.00 H new ATOM 274 N ASP A 22 -12.969 1.186 -1.977 1.00 0.00 N ATOM 275 CA ASP A 22 -12.733 0.042 -2.850 1.00 0.00 C ATOM 276 C ASP A 22 -13.765 -1.054 -2.601 1.00 0.00 C ATOM 277 O ASP A 22 -13.857 -1.595 -1.500 1.00 0.00 O ATOM 278 CB ASP A 22 -11.323 -0.510 -2.633 1.00 0.00 C ATOM 279 CG ASP A 22 -10.976 -1.612 -3.614 1.00 0.00 C ATOM 280 OD1 ASP A 22 -10.557 -1.289 -4.746 1.00 0.00 O ATOM 281 OD2 ASP A 22 -11.121 -2.798 -3.250 1.00 0.00 O ATOM 0 H ASP A 22 -13.251 0.941 -1.028 1.00 0.00 H new ATOM 0 HA ASP A 22 -12.828 0.379 -3.882 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.600 0.300 -2.730 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.238 -0.893 -1.616 1.00 0.00 H new ATOM 286 N ASN A 23 -14.541 -1.374 -3.631 1.00 0.00 N ATOM 287 CA ASN A 23 -15.568 -2.404 -3.524 1.00 0.00 C ATOM 288 C ASN A 23 -16.626 -2.012 -2.496 1.00 0.00 C ATOM 289 O ASN A 23 -17.112 -2.852 -1.739 1.00 0.00 O ATOM 290 CB ASN A 23 -14.938 -3.744 -3.138 1.00 0.00 C ATOM 291 CG ASN A 23 -13.946 -4.236 -4.174 1.00 0.00 C ATOM 292 OD1 ASN A 23 -13.953 -3.785 -5.320 1.00 0.00 O ATOM 293 ND2 ASN A 23 -13.086 -5.165 -3.775 1.00 0.00 N ATOM 0 H ASN A 23 -14.478 -0.935 -4.550 1.00 0.00 H new ATOM 0 HA ASN A 23 -16.050 -2.504 -4.496 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -14.435 -3.642 -2.177 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -15.724 -4.488 -3.009 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.395 -5.534 -4.428 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.117 -5.510 -2.816 1.00 0.00 H new ATOM 300 N GLY A 24 -16.978 -0.730 -2.476 1.00 0.00 N ATOM 301 CA GLY A 24 -17.976 -0.250 -1.538 1.00 0.00 C ATOM 302 C GLY A 24 -17.614 -0.557 -0.099 1.00 0.00 C ATOM 303 O GLY A 24 -18.475 -0.925 0.700 1.00 0.00 O ATOM 0 H GLY A 24 -16.590 -0.016 -3.092 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.094 0.827 -1.658 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.939 -0.705 -1.772 1.00 0.00 H new ATOM 307 N VAL A 25 -16.336 -0.409 0.234 1.00 0.00 N ATOM 308 CA VAL A 25 -15.862 -0.674 1.587 1.00 0.00 C ATOM 309 C VAL A 25 -14.916 0.423 2.063 1.00 0.00 C ATOM 310 O VAL A 25 -14.153 0.983 1.277 1.00 0.00 O ATOM 311 CB VAL A 25 -15.139 -2.032 1.672 1.00 0.00 C ATOM 312 CG1 VAL A 25 -14.577 -2.250 3.069 1.00 0.00 C ATOM 313 CG2 VAL A 25 -16.082 -3.161 1.285 1.00 0.00 C ATOM 0 H VAL A 25 -15.610 -0.107 -0.415 1.00 0.00 H new ATOM 0 HA VAL A 25 -16.741 -0.697 2.231 1.00 0.00 H new ATOM 0 HB VAL A 25 -14.307 -2.027 0.968 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -14.070 -3.214 3.111 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -13.868 -1.456 3.304 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -15.390 -2.236 3.795 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -15.556 -4.113 1.350 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -16.935 -3.171 1.963 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -16.432 -3.009 0.264 1.00 0.00 H new ATOM 323 N ASN A 26 -14.973 0.726 3.355 1.00 0.00 N ATOM 324 CA ASN A 26 -14.121 1.757 3.937 1.00 0.00 C ATOM 325 C ASN A 26 -13.073 1.140 4.859 1.00 0.00 C ATOM 326 O ASN A 26 -13.407 0.538 5.880 1.00 0.00 O ATOM 327 CB ASN A 26 -14.967 2.769 4.712 1.00 0.00 C ATOM 328 CG ASN A 26 -16.054 2.105 5.535 1.00 0.00 C ATOM 329 OD1 ASN A 26 -15.945 0.933 5.897 1.00 0.00 O ATOM 330 ND2 ASN A 26 -17.110 2.852 5.834 1.00 0.00 N ATOM 0 H ASN A 26 -15.600 0.273 4.019 1.00 0.00 H new ATOM 0 HA ASN A 26 -13.607 2.270 3.124 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.321 3.350 5.370 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.422 3.470 4.012 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.873 2.459 6.385 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -17.158 3.819 5.513 1.00 0.00 H new ATOM 337 N TYR A 27 -11.806 1.296 4.493 1.00 0.00 N ATOM 338 CA TYR A 27 -10.709 0.754 5.286 1.00 0.00 C ATOM 339 C TYR A 27 -9.919 1.871 5.960 1.00 0.00 C ATOM 340 O TYR A 27 -9.494 2.827 5.310 1.00 0.00 O ATOM 341 CB TYR A 27 -9.780 -0.083 4.404 1.00 0.00 C ATOM 342 CG TYR A 27 -10.509 -1.070 3.521 1.00 0.00 C ATOM 343 CD1 TYR A 27 -10.855 -2.330 3.993 1.00 0.00 C ATOM 344 CD2 TYR A 27 -10.853 -0.741 2.216 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.521 -3.235 3.189 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.520 -1.640 1.405 1.00 0.00 C ATOM 347 CZ TYR A 27 -11.851 -2.885 1.896 1.00 0.00 C ATOM 348 OH TYR A 27 -12.515 -3.784 1.093 1.00 0.00 O ATOM 0 H TYR A 27 -11.513 1.793 3.652 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.135 0.117 6.061 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.189 0.585 3.777 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.080 -0.625 5.040 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.599 -2.607 5.005 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.595 0.234 1.829 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.782 -4.211 3.571 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.780 -1.369 0.393 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.881 -4.198 0.472 1.00 0.00 H new ATOM 358 N LYS A 28 -9.726 1.744 7.268 1.00 0.00 N ATOM 359 CA LYS A 28 -8.986 2.741 8.033 1.00 0.00 C ATOM 360 C LYS A 28 -7.552 2.861 7.527 1.00 0.00 C ATOM 361 O LYS A 28 -6.978 1.894 7.025 1.00 0.00 O ATOM 362 CB LYS A 28 -8.984 2.375 9.519 1.00 0.00 C ATOM 363 CG LYS A 28 -10.317 2.617 10.207 1.00 0.00 C ATOM 364 CD LYS A 28 -10.460 4.063 10.652 1.00 0.00 C ATOM 365 CE LYS A 28 -11.903 4.401 10.992 1.00 0.00 C ATOM 366 NZ LYS A 28 -12.353 3.723 12.239 1.00 0.00 N ATOM 0 H LYS A 28 -10.072 0.960 7.821 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.481 3.703 7.902 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.715 1.324 9.625 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.212 2.954 10.026 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.130 2.362 9.527 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.406 1.959 11.071 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.829 4.241 11.523 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.107 4.725 9.861 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.005 5.480 11.108 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.549 4.107 10.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.342 3.979 12.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.280 2.692 12.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.753 4.023 13.033 1.00 0.00 H new ATOM 380 N ILE A 29 -6.979 4.051 7.664 1.00 0.00 N ATOM 381 CA ILE A 29 -5.611 4.296 7.222 1.00 0.00 C ATOM 382 C ILE A 29 -4.660 3.237 7.769 1.00 0.00 C ATOM 383 O ILE A 29 -4.453 3.138 8.978 1.00 0.00 O ATOM 384 CB ILE A 29 -5.118 5.688 7.660 1.00 0.00 C ATOM 385 CG1 ILE A 29 -6.005 6.779 7.057 1.00 0.00 C ATOM 386 CG2 ILE A 29 -3.668 5.889 7.249 1.00 0.00 C ATOM 387 CD1 ILE A 29 -6.133 6.691 5.552 1.00 0.00 C ATOM 0 H ILE A 29 -7.440 4.861 8.078 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.618 4.249 6.133 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.180 5.755 8.746 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.998 6.716 7.502 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.598 7.755 7.322 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.334 6.877 7.565 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.047 5.128 7.721 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.582 5.807 6.166 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.776 7.495 5.194 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.147 6.785 5.097 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.569 5.730 5.279 1.00 0.00 H new ATOM 399 N GLY A 30 -4.081 2.447 6.869 1.00 0.00 N ATOM 400 CA GLY A 30 -3.156 1.407 7.281 1.00 0.00 C ATOM 401 C GLY A 30 -3.737 0.017 7.114 1.00 0.00 C ATOM 402 O GLY A 30 -3.017 -0.928 6.791 1.00 0.00 O ATOM 0 H GLY A 30 -4.236 2.509 5.863 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.240 1.487 6.696 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.883 1.560 8.325 1.00 0.00 H new ATOM 406 N GLU A 31 -5.041 -0.109 7.338 1.00 0.00 N ATOM 407 CA GLU A 31 -5.716 -1.396 7.214 1.00 0.00 C ATOM 408 C GLU A 31 -5.486 -1.999 5.831 1.00 0.00 C ATOM 409 O GLU A 31 -4.974 -1.336 4.929 1.00 0.00 O ATOM 410 CB GLU A 31 -7.216 -1.236 7.470 1.00 0.00 C ATOM 411 CG GLU A 31 -7.600 -1.359 8.935 1.00 0.00 C ATOM 412 CD GLU A 31 -7.585 -2.795 9.423 1.00 0.00 C ATOM 413 OE1 GLU A 31 -8.628 -3.472 9.309 1.00 0.00 O ATOM 414 OE2 GLU A 31 -6.529 -3.241 9.920 1.00 0.00 O ATOM 0 H GLU A 31 -5.651 0.663 7.606 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.297 -2.071 7.960 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.537 -0.263 7.099 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.756 -1.990 6.897 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.912 -0.767 9.538 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.595 -0.939 9.082 1.00 0.00 H new ATOM 421 N LYS A 32 -5.868 -3.261 5.672 1.00 0.00 N ATOM 422 CA LYS A 32 -5.706 -3.956 4.400 1.00 0.00 C ATOM 423 C LYS A 32 -6.942 -4.788 4.072 1.00 0.00 C ATOM 424 O LYS A 32 -7.815 -4.978 4.919 1.00 0.00 O ATOM 425 CB LYS A 32 -4.469 -4.857 4.442 1.00 0.00 C ATOM 426 CG LYS A 32 -3.179 -4.106 4.722 1.00 0.00 C ATOM 427 CD LYS A 32 -2.056 -5.052 5.112 1.00 0.00 C ATOM 428 CE LYS A 32 -1.028 -4.362 5.996 1.00 0.00 C ATOM 429 NZ LYS A 32 0.207 -5.180 6.152 1.00 0.00 N ATOM 0 H LYS A 32 -6.292 -3.824 6.409 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.577 -3.206 3.619 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.610 -5.618 5.209 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.377 -5.378 3.489 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.888 -3.539 3.838 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.343 -3.385 5.523 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.470 -5.913 5.637 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.569 -5.431 4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.771 -3.394 5.566 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.463 -4.170 6.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.883 -4.676 6.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.034 -6.094 6.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.636 -5.342 5.219 1.00 0.00 H new ATOM 443 N TRP A 33 -7.008 -5.280 2.841 1.00 0.00 N ATOM 444 CA TRP A 33 -8.137 -6.093 2.403 1.00 0.00 C ATOM 445 C TRP A 33 -7.764 -6.932 1.186 1.00 0.00 C ATOM 446 O TRP A 33 -6.675 -6.787 0.631 1.00 0.00 O ATOM 447 CB TRP A 33 -9.336 -5.202 2.075 1.00 0.00 C ATOM 448 CG TRP A 33 -9.068 -4.228 0.968 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.445 -4.348 -0.339 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.362 -2.986 1.071 1.00 0.00 C ATOM 451 NE1 TRP A 33 -9.017 -3.256 -1.054 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.351 -2.406 -0.212 1.00 0.00 C ATOM 453 CE3 TRP A 33 -7.741 -2.307 2.123 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -7.741 -1.181 -0.469 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -7.136 -1.092 1.866 1.00 0.00 C ATOM 456 CH2 TRP A 33 -7.140 -0.538 0.579 1.00 0.00 C ATOM 0 H TRP A 33 -6.294 -5.131 2.128 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.405 -6.767 3.217 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.182 -5.831 1.799 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.627 -4.652 2.970 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.998 -5.179 -0.750 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -9.170 -3.103 -2.051 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -7.734 -2.725 3.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.742 -0.753 -1.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.651 -0.560 2.671 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.660 0.415 0.411 1.00 0.00 H new ATOM 467 N ASP A 34 -8.674 -7.808 0.775 1.00 0.00 N ATOM 468 CA ASP A 34 -8.441 -8.670 -0.378 1.00 0.00 C ATOM 469 C ASP A 34 -9.458 -8.391 -1.480 1.00 0.00 C ATOM 470 O ASP A 34 -10.665 -8.504 -1.266 1.00 0.00 O ATOM 471 CB ASP A 34 -8.508 -10.141 0.035 1.00 0.00 C ATOM 472 CG ASP A 34 -9.618 -10.411 1.033 1.00 0.00 C ATOM 473 OD1 ASP A 34 -10.782 -10.076 0.731 1.00 0.00 O ATOM 474 OD2 ASP A 34 -9.321 -10.960 2.115 1.00 0.00 O ATOM 0 H ASP A 34 -9.581 -7.940 1.223 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.445 -8.455 -0.765 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.661 -10.758 -0.851 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.553 -10.438 0.469 1.00 0.00 H new ATOM 479 N ARG A 35 -8.963 -8.024 -2.657 1.00 0.00 N ATOM 480 CA ARG A 35 -9.829 -7.727 -3.792 1.00 0.00 C ATOM 481 C ARG A 35 -9.315 -8.402 -5.060 1.00 0.00 C ATOM 482 O ARG A 35 -8.247 -9.014 -5.059 1.00 0.00 O ATOM 483 CB ARG A 35 -9.921 -6.215 -4.008 1.00 0.00 C ATOM 484 CG ARG A 35 -8.567 -5.529 -4.095 1.00 0.00 C ATOM 485 CD ARG A 35 -8.053 -5.491 -5.525 1.00 0.00 C ATOM 486 NE ARG A 35 -8.901 -4.676 -6.391 1.00 0.00 N ATOM 487 CZ ARG A 35 -8.508 -4.199 -7.566 1.00 0.00 C ATOM 488 NH1 ARG A 35 -7.287 -4.455 -8.015 1.00 0.00 N ATOM 489 NH2 ARG A 35 -9.337 -3.464 -8.296 1.00 0.00 N ATOM 0 H ARG A 35 -7.966 -7.925 -2.850 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.822 -8.117 -3.571 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -10.477 -6.021 -4.925 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -10.491 -5.774 -3.190 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.647 -4.513 -3.709 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.850 -6.054 -3.463 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.038 -5.094 -5.535 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.002 -6.506 -5.919 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.847 -4.462 -6.076 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.647 -5.020 -7.457 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.988 -4.087 -8.918 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.277 -3.265 -7.955 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.034 -3.098 -9.199 1.00 0.00 H new ATOM 503 N GLN A 36 -10.083 -8.287 -6.138 1.00 0.00 N ATOM 504 CA GLN A 36 -9.706 -8.888 -7.412 1.00 0.00 C ATOM 505 C GLN A 36 -8.789 -7.959 -8.201 1.00 0.00 C ATOM 506 O GLN A 36 -8.954 -6.740 -8.178 1.00 0.00 O ATOM 507 CB GLN A 36 -10.953 -9.214 -8.236 1.00 0.00 C ATOM 508 CG GLN A 36 -10.754 -10.363 -9.211 1.00 0.00 C ATOM 509 CD GLN A 36 -9.904 -9.974 -10.405 1.00 0.00 C ATOM 510 OE1 GLN A 36 -8.886 -10.606 -10.688 1.00 0.00 O ATOM 511 NE2 GLN A 36 -10.319 -8.930 -11.113 1.00 0.00 N ATOM 0 H GLN A 36 -10.970 -7.783 -6.155 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.166 -9.812 -7.204 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.771 -9.460 -7.559 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -11.254 -8.326 -8.791 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.284 -11.198 -8.692 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -11.726 -10.711 -9.560 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.169 -8.435 -10.842 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -9.788 -8.623 -11.928 1.00 0.00 H new ATOM 520 N GLY A 37 -7.821 -8.544 -8.900 1.00 0.00 N ATOM 521 CA GLY A 37 -6.892 -7.754 -9.687 1.00 0.00 C ATOM 522 C GLY A 37 -7.167 -7.847 -11.174 1.00 0.00 C ATOM 523 O GLY A 37 -7.482 -8.920 -11.688 1.00 0.00 O ATOM 0 H GLY A 37 -7.664 -9.551 -8.935 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.951 -6.711 -9.374 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.874 -8.090 -9.487 1.00 0.00 H new ATOM 527 N GLU A 38 -7.050 -6.718 -11.868 1.00 0.00 N ATOM 528 CA GLU A 38 -7.291 -6.677 -13.305 1.00 0.00 C ATOM 529 C GLU A 38 -6.832 -7.972 -13.971 1.00 0.00 C ATOM 530 O GLU A 38 -7.487 -8.480 -14.880 1.00 0.00 O ATOM 531 CB GLU A 38 -6.567 -5.484 -13.932 1.00 0.00 C ATOM 532 CG GLU A 38 -7.041 -4.140 -13.406 1.00 0.00 C ATOM 533 CD GLU A 38 -6.156 -2.993 -13.854 1.00 0.00 C ATOM 534 OE1 GLU A 38 -5.128 -2.742 -13.191 1.00 0.00 O ATOM 535 OE2 GLU A 38 -6.491 -2.346 -14.868 1.00 0.00 O ATOM 0 H GLU A 38 -6.790 -5.821 -11.458 1.00 0.00 H new ATOM 0 HA GLU A 38 -8.364 -6.567 -13.465 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.497 -5.581 -13.747 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.707 -5.512 -15.013 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.061 -3.961 -13.745 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.068 -4.169 -12.317 1.00 0.00 H new ATOM 542 N ASN A 39 -5.702 -8.498 -13.511 1.00 0.00 N ATOM 543 CA ASN A 39 -5.154 -9.732 -14.062 1.00 0.00 C ATOM 544 C ASN A 39 -6.156 -10.876 -13.936 1.00 0.00 C ATOM 545 O ASN A 39 -6.579 -11.458 -14.935 1.00 0.00 O ATOM 546 CB ASN A 39 -3.851 -10.100 -13.349 1.00 0.00 C ATOM 547 CG ASN A 39 -2.664 -9.315 -13.873 1.00 0.00 C ATOM 548 OD1 ASN A 39 -2.727 -7.994 -13.750 1.00 0.00 O flip ATOM 549 ND2 ASN A 39 -1.702 -9.890 -14.382 1.00 0.00 N flip ATOM 0 H ASN A 39 -5.148 -8.089 -12.758 1.00 0.00 H new ATOM 0 HA ASN A 39 -4.947 -9.568 -15.120 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.961 -9.917 -12.280 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -3.661 -11.166 -13.472 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.697 -10.907 -14.456 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -0.910 -9.349 -14.730 1.00 0.00 H new ATOM 556 N GLY A 40 -6.532 -11.194 -12.701 1.00 0.00 N ATOM 557 CA GLY A 40 -7.481 -12.266 -12.467 1.00 0.00 C ATOM 558 C GLY A 40 -7.407 -12.807 -11.053 1.00 0.00 C ATOM 559 O GLY A 40 -8.418 -13.227 -10.489 1.00 0.00 O ATOM 0 H GLY A 40 -6.196 -10.728 -11.858 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.490 -11.903 -12.661 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.292 -13.075 -13.173 1.00 0.00 H new ATOM 563 N GLN A 41 -6.208 -12.799 -10.480 1.00 0.00 N ATOM 564 CA GLN A 41 -6.007 -13.295 -9.123 1.00 0.00 C ATOM 565 C GLN A 41 -6.303 -12.208 -8.096 1.00 0.00 C ATOM 566 O GLN A 41 -6.571 -11.061 -8.452 1.00 0.00 O ATOM 567 CB GLN A 41 -4.574 -13.801 -8.950 1.00 0.00 C ATOM 568 CG GLN A 41 -3.537 -12.690 -8.920 1.00 0.00 C ATOM 569 CD GLN A 41 -2.325 -13.045 -8.081 1.00 0.00 C ATOM 570 OE1 GLN A 41 -1.710 -14.095 -8.270 1.00 0.00 O ATOM 571 NE2 GLN A 41 -1.975 -12.168 -7.147 1.00 0.00 N ATOM 0 H GLN A 41 -5.362 -12.455 -10.933 1.00 0.00 H new ATOM 0 HA GLN A 41 -6.699 -14.121 -8.959 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.509 -14.373 -8.024 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -4.338 -14.485 -9.765 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.217 -12.469 -9.938 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.994 -11.782 -8.526 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.514 -11.310 -7.025 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -1.168 -12.352 -6.551 1.00 0.00 H new ATOM 580 N MET A 42 -6.254 -12.577 -6.820 1.00 0.00 N ATOM 581 CA MET A 42 -6.516 -11.631 -5.741 1.00 0.00 C ATOM 582 C MET A 42 -5.283 -10.782 -5.450 1.00 0.00 C ATOM 583 O MET A 42 -4.159 -11.283 -5.455 1.00 0.00 O ATOM 584 CB MET A 42 -6.948 -12.376 -4.476 1.00 0.00 C ATOM 585 CG MET A 42 -5.816 -13.133 -3.801 1.00 0.00 C ATOM 586 SD MET A 42 -6.294 -13.816 -2.202 1.00 0.00 S ATOM 587 CE MET A 42 -6.159 -12.366 -1.160 1.00 0.00 C ATOM 0 H MET A 42 -6.036 -13.523 -6.508 1.00 0.00 H new ATOM 0 HA MET A 42 -7.322 -10.970 -6.058 1.00 0.00 H new ATOM 0 HB2 MET A 42 -7.369 -11.661 -3.769 1.00 0.00 H new ATOM 0 HB3 MET A 42 -7.742 -13.078 -4.731 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.485 -13.942 -4.453 1.00 0.00 H new ATOM 0 HG3 MET A 42 -4.966 -12.464 -3.667 1.00 0.00 H new ATOM 0 HE1 MET A 42 -5.342 -12.502 -0.452 1.00 0.00 H new ATOM 0 HE2 MET A 42 -5.961 -11.491 -1.779 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.092 -12.222 -0.615 1.00 0.00 H new ATOM 597 N MET A 43 -5.502 -9.496 -5.198 1.00 0.00 N ATOM 598 CA MET A 43 -4.407 -8.578 -4.904 1.00 0.00 C ATOM 599 C MET A 43 -4.569 -7.966 -3.516 1.00 0.00 C ATOM 600 O MET A 43 -5.685 -7.703 -3.070 1.00 0.00 O ATOM 601 CB MET A 43 -4.343 -7.472 -5.958 1.00 0.00 C ATOM 602 CG MET A 43 -4.192 -7.993 -7.378 1.00 0.00 C ATOM 603 SD MET A 43 -3.895 -6.677 -8.574 1.00 0.00 S ATOM 604 CE MET A 43 -2.326 -6.038 -7.991 1.00 0.00 C ATOM 0 H MET A 43 -6.427 -9.066 -5.191 1.00 0.00 H new ATOM 0 HA MET A 43 -3.476 -9.144 -4.926 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.249 -6.869 -5.895 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.505 -6.813 -5.731 1.00 0.00 H new ATOM 0 HG2 MET A 43 -3.367 -8.704 -7.414 1.00 0.00 H new ATOM 0 HG3 MET A 43 -5.094 -8.537 -7.659 1.00 0.00 H new ATOM 0 HE1 MET A 43 -1.663 -5.871 -8.840 1.00 0.00 H new ATOM 0 HE2 MET A 43 -2.489 -5.096 -7.467 1.00 0.00 H new ATOM 0 HE3 MET A 43 -1.870 -6.758 -7.311 1.00 0.00 H new ATOM 614 N SER A 44 -3.447 -7.741 -2.839 1.00 0.00 N ATOM 615 CA SER A 44 -3.465 -7.163 -1.501 1.00 0.00 C ATOM 616 C SER A 44 -3.228 -5.657 -1.556 1.00 0.00 C ATOM 617 O SER A 44 -2.196 -5.197 -2.047 1.00 0.00 O ATOM 618 CB SER A 44 -2.404 -7.826 -0.621 1.00 0.00 C ATOM 619 OG SER A 44 -2.386 -7.255 0.676 1.00 0.00 O ATOM 0 H SER A 44 -2.515 -7.950 -3.196 1.00 0.00 H new ATOM 0 HA SER A 44 -4.449 -7.343 -1.068 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.604 -8.895 -0.548 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.423 -7.716 -1.084 1.00 0.00 H new ATOM 0 HG SER A 44 -1.701 -7.698 1.219 1.00 0.00 H new ATOM 625 N CYS A 45 -4.190 -4.894 -1.049 1.00 0.00 N ATOM 626 CA CYS A 45 -4.088 -3.439 -1.039 1.00 0.00 C ATOM 627 C CYS A 45 -3.913 -2.915 0.383 1.00 0.00 C ATOM 628 O CYS A 45 -4.570 -3.383 1.314 1.00 0.00 O ATOM 629 CB CYS A 45 -5.332 -2.816 -1.675 1.00 0.00 C ATOM 630 SG CYS A 45 -5.666 -3.389 -3.372 1.00 0.00 S ATOM 0 H CYS A 45 -5.050 -5.259 -0.639 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.210 -3.157 -1.621 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.197 -3.040 -1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.218 -1.732 -1.685 1.00 0.00 H new ATOM 635 N THR A 46 -3.024 -1.941 0.544 1.00 0.00 N ATOM 636 CA THR A 46 -2.762 -1.353 1.852 1.00 0.00 C ATOM 637 C THR A 46 -3.063 0.141 1.854 1.00 0.00 C ATOM 638 O THR A 46 -2.620 0.875 0.969 1.00 0.00 O ATOM 639 CB THR A 46 -1.299 -1.571 2.283 1.00 0.00 C ATOM 640 OG1 THR A 46 -0.992 -2.970 2.284 1.00 0.00 O ATOM 641 CG2 THR A 46 -1.051 -0.991 3.667 1.00 0.00 C ATOM 0 H THR A 46 -2.472 -1.542 -0.216 1.00 0.00 H new ATOM 0 HA THR A 46 -3.421 -1.854 2.561 1.00 0.00 H new ATOM 0 HB THR A 46 -0.653 -1.058 1.570 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.060 -3.100 2.557 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.012 -1.157 3.950 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.258 0.079 3.655 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.706 -1.479 4.389 1.00 0.00 H new ATOM 649 N CYS A 47 -3.818 0.587 2.852 1.00 0.00 N ATOM 650 CA CYS A 47 -4.178 1.995 2.970 1.00 0.00 C ATOM 651 C CYS A 47 -3.045 2.795 3.606 1.00 0.00 C ATOM 652 O CYS A 47 -2.611 2.500 4.721 1.00 0.00 O ATOM 653 CB CYS A 47 -5.454 2.149 3.799 1.00 0.00 C ATOM 654 SG CYS A 47 -6.988 2.107 2.818 1.00 0.00 S ATOM 0 H CYS A 47 -4.193 -0.007 3.592 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.355 2.384 1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -5.489 1.353 4.543 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.409 3.092 4.343 1.00 0.00 H new ATOM 659 N LEU A 48 -2.570 3.809 2.891 1.00 0.00 N ATOM 660 CA LEU A 48 -1.487 4.653 3.385 1.00 0.00 C ATOM 661 C LEU A 48 -2.033 5.952 3.970 1.00 0.00 C ATOM 662 O LEU A 48 -1.619 6.382 5.045 1.00 0.00 O ATOM 663 CB LEU A 48 -0.501 4.963 2.258 1.00 0.00 C ATOM 664 CG LEU A 48 0.070 3.755 1.514 1.00 0.00 C ATOM 665 CD1 LEU A 48 0.607 4.171 0.154 1.00 0.00 C ATOM 666 CD2 LEU A 48 1.160 3.087 2.339 1.00 0.00 C ATOM 0 H LEU A 48 -2.918 4.067 1.967 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.968 4.110 4.175 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.999 5.608 1.534 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.329 5.533 2.675 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.733 3.035 1.359 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.009 3.298 -0.361 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.199 4.603 -0.439 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.397 4.911 0.285 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.555 2.229 1.794 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.963 3.800 2.526 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.744 2.753 3.289 1.00 0.00 H new ATOM 678 N GLY A 49 -2.968 6.570 3.255 1.00 0.00 N ATOM 679 CA GLY A 49 -3.557 7.812 3.720 1.00 0.00 C ATOM 680 C GLY A 49 -2.867 9.033 3.144 1.00 0.00 C ATOM 681 O GLY A 49 -2.217 9.786 3.867 1.00 0.00 O ATOM 0 H GLY A 49 -3.328 6.233 2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.613 7.834 3.449 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.506 7.849 4.808 1.00 0.00 H new ATOM 685 N ASN A 50 -3.006 9.228 1.836 1.00 0.00 N ATOM 686 CA ASN A 50 -2.389 10.364 1.163 1.00 0.00 C ATOM 687 C ASN A 50 -3.441 11.392 0.755 1.00 0.00 C ATOM 688 O ASN A 50 -3.777 11.518 -0.422 1.00 0.00 O ATOM 689 CB ASN A 50 -1.614 9.894 -0.070 1.00 0.00 C ATOM 690 CG ASN A 50 -0.256 9.320 0.285 1.00 0.00 C ATOM 691 OD1 ASN A 50 0.243 9.517 1.393 1.00 0.00 O ATOM 692 ND2 ASN A 50 0.349 8.607 -0.657 1.00 0.00 N ATOM 0 H ASN A 50 -3.541 8.614 1.222 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.697 10.836 1.861 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.198 9.139 -0.597 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.484 10.732 -0.755 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.265 8.197 -0.477 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.102 8.469 -1.561 1.00 0.00 H new ATOM 699 N GLY A 51 -3.956 12.125 1.737 1.00 0.00 N ATOM 700 CA GLY A 51 -4.964 13.132 1.460 1.00 0.00 C ATOM 701 C GLY A 51 -6.373 12.579 1.535 1.00 0.00 C ATOM 702 O GLY A 51 -7.088 12.808 2.510 1.00 0.00 O ATOM 0 H GLY A 51 -3.694 12.040 2.719 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.860 13.951 2.172 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.793 13.549 0.468 1.00 0.00 H new ATOM 706 N LYS A 52 -6.775 11.848 0.500 1.00 0.00 N ATOM 707 CA LYS A 52 -8.108 11.260 0.451 1.00 0.00 C ATOM 708 C LYS A 52 -8.094 9.834 0.991 1.00 0.00 C ATOM 709 O LYS A 52 -9.002 9.424 1.712 1.00 0.00 O ATOM 710 CB LYS A 52 -8.638 11.267 -0.985 1.00 0.00 C ATOM 711 CG LYS A 52 -7.752 10.517 -1.965 1.00 0.00 C ATOM 712 CD LYS A 52 -8.384 10.443 -3.344 1.00 0.00 C ATOM 713 CE LYS A 52 -8.393 11.802 -4.028 1.00 0.00 C ATOM 714 NZ LYS A 52 -9.165 11.777 -5.301 1.00 0.00 N ATOM 0 H LYS A 52 -6.196 11.649 -0.316 1.00 0.00 H new ATOM 0 HA LYS A 52 -8.766 11.861 1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.634 10.825 -0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -8.743 12.299 -1.320 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.783 11.012 -2.034 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.569 9.509 -1.593 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -7.836 9.729 -3.959 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -9.405 10.071 -3.258 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.825 12.544 -3.356 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.368 12.113 -4.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.147 12.721 -5.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.738 11.087 -5.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.149 11.505 -5.105 1.00 0.00 H new ATOM 728 N GLY A 53 -7.055 9.082 0.639 1.00 0.00 N ATOM 729 CA GLY A 53 -6.942 7.711 1.099 1.00 0.00 C ATOM 730 C GLY A 53 -6.310 6.802 0.063 1.00 0.00 C ATOM 731 O GLY A 53 -6.904 5.802 -0.339 1.00 0.00 O ATOM 0 H GLY A 53 -6.290 9.399 0.043 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.347 7.685 2.012 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -7.932 7.334 1.353 1.00 0.00 H new ATOM 735 N GLU A 54 -5.103 7.151 -0.371 1.00 0.00 N ATOM 736 CA GLU A 54 -4.393 6.360 -1.369 1.00 0.00 C ATOM 737 C GLU A 54 -3.959 5.016 -0.790 1.00 0.00 C ATOM 738 O GLU A 54 -3.596 4.921 0.383 1.00 0.00 O ATOM 739 CB GLU A 54 -3.171 7.124 -1.883 1.00 0.00 C ATOM 740 CG GLU A 54 -2.618 6.581 -3.190 1.00 0.00 C ATOM 741 CD GLU A 54 -3.661 6.535 -4.290 1.00 0.00 C ATOM 742 OE1 GLU A 54 -4.191 7.607 -4.651 1.00 0.00 O ATOM 743 OE2 GLU A 54 -3.947 5.427 -4.789 1.00 0.00 O ATOM 0 H GLU A 54 -4.597 7.975 -0.047 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.074 6.176 -2.200 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.439 8.172 -2.019 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.388 7.091 -1.126 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.782 7.202 -3.513 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.225 5.578 -3.025 1.00 0.00 H new ATOM 750 N PHE A 55 -3.999 3.980 -1.620 1.00 0.00 N ATOM 751 CA PHE A 55 -3.613 2.641 -1.192 1.00 0.00 C ATOM 752 C PHE A 55 -2.860 1.911 -2.300 1.00 0.00 C ATOM 753 O PHE A 55 -3.224 1.993 -3.473 1.00 0.00 O ATOM 754 CB PHE A 55 -4.848 1.836 -0.784 1.00 0.00 C ATOM 755 CG PHE A 55 -5.975 1.925 -1.772 1.00 0.00 C ATOM 756 CD1 PHE A 55 -6.036 1.062 -2.854 1.00 0.00 C ATOM 757 CD2 PHE A 55 -6.974 2.873 -1.620 1.00 0.00 C ATOM 758 CE1 PHE A 55 -7.072 1.143 -3.766 1.00 0.00 C ATOM 759 CE2 PHE A 55 -8.013 2.959 -2.528 1.00 0.00 C ATOM 760 CZ PHE A 55 -8.062 2.092 -3.602 1.00 0.00 C ATOM 0 H PHE A 55 -4.295 4.042 -2.594 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.952 2.740 -0.331 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.566 0.790 -0.660 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.197 2.189 0.186 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -5.265 0.317 -2.987 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -6.941 3.553 -0.782 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -7.107 0.465 -4.606 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -8.785 3.703 -2.398 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.873 2.156 -4.312 1.00 0.00 H new ATOM 770 N LYS A 56 -1.806 1.196 -1.920 1.00 0.00 N ATOM 771 CA LYS A 56 -1.000 0.451 -2.879 1.00 0.00 C ATOM 772 C LYS A 56 -1.406 -1.020 -2.904 1.00 0.00 C ATOM 773 O LYS A 56 -1.604 -1.637 -1.858 1.00 0.00 O ATOM 774 CB LYS A 56 0.486 0.575 -2.534 1.00 0.00 C ATOM 775 CG LYS A 56 1.057 1.958 -2.792 1.00 0.00 C ATOM 776 CD LYS A 56 2.575 1.933 -2.855 1.00 0.00 C ATOM 777 CE LYS A 56 3.189 1.862 -1.465 1.00 0.00 C ATOM 778 NZ LYS A 56 4.564 1.291 -1.495 1.00 0.00 N ATOM 0 H LYS A 56 -1.490 1.117 -0.953 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.173 0.875 -3.868 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.629 0.322 -1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 56 1.048 -0.155 -3.116 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.660 2.347 -3.729 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.736 2.638 -2.003 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.902 1.075 -3.443 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.934 2.826 -3.367 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.220 2.861 -1.030 1.00 0.00 H new ATOM 0 HE3 LYS A 56 2.557 1.253 -0.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.948 1.259 -0.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.532 0.328 -1.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 5.174 1.886 -2.091 1.00 0.00 H new ATOM 792 N CYS A 57 -1.526 -1.575 -4.106 1.00 0.00 N ATOM 793 CA CYS A 57 -1.907 -2.973 -4.267 1.00 0.00 C ATOM 794 C CYS A 57 -0.783 -3.771 -4.922 1.00 0.00 C ATOM 795 O CYS A 57 -0.215 -3.351 -5.930 1.00 0.00 O ATOM 796 CB CYS A 57 -3.181 -3.082 -5.108 1.00 0.00 C ATOM 797 SG CYS A 57 -4.552 -2.036 -4.519 1.00 0.00 S ATOM 0 H CYS A 57 -1.365 -1.078 -4.982 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.096 -3.389 -3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.948 -2.811 -6.138 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.509 -4.121 -5.118 1.00 0.00 H new ATOM 802 N ASP A 58 -0.468 -4.923 -4.342 1.00 0.00 N ATOM 803 CA ASP A 58 0.587 -5.781 -4.869 1.00 0.00 C ATOM 804 C ASP A 58 0.109 -7.226 -4.979 1.00 0.00 C ATOM 805 O ASP A 58 -0.689 -7.704 -4.172 1.00 0.00 O ATOM 806 CB ASP A 58 1.827 -5.708 -3.976 1.00 0.00 C ATOM 807 CG ASP A 58 1.495 -5.896 -2.508 1.00 0.00 C ATOM 808 OD1 ASP A 58 0.634 -6.745 -2.199 1.00 0.00 O ATOM 809 OD2 ASP A 58 2.096 -5.192 -1.670 1.00 0.00 O ATOM 0 H ASP A 58 -0.928 -5.285 -3.507 1.00 0.00 H new ATOM 0 HA ASP A 58 0.845 -5.426 -5.867 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.539 -6.473 -4.285 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.315 -4.743 -4.115 1.00 0.00 H new ATOM 814 N PRO A 59 0.605 -7.938 -6.001 1.00 0.00 N ATOM 815 CA PRO A 59 0.242 -9.337 -6.241 1.00 0.00 C ATOM 816 C PRO A 59 0.814 -10.275 -5.183 1.00 0.00 C ATOM 817 O PRO A 59 1.984 -10.170 -4.814 1.00 0.00 O ATOM 818 CB PRO A 59 0.861 -9.635 -7.610 1.00 0.00 C ATOM 819 CG PRO A 59 1.993 -8.673 -7.730 1.00 0.00 C ATOM 820 CD PRO A 59 1.561 -7.431 -7.001 1.00 0.00 C ATOM 0 HA PRO A 59 -0.837 -9.490 -6.203 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.209 -10.666 -7.671 1.00 0.00 H new ATOM 0 HB3 PRO A 59 0.136 -9.495 -8.412 1.00 0.00 H new ATOM 0 HG2 PRO A 59 2.903 -9.085 -7.294 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.211 -8.456 -8.776 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.405 -6.927 -6.531 1.00 0.00 H new ATOM 0 HD3 PRO A 59 1.095 -6.711 -7.674 1.00 0.00 H new ATOM 828 N HIS A 60 -0.019 -11.191 -4.699 1.00 0.00 N ATOM 829 CA HIS A 60 0.405 -12.148 -3.683 1.00 0.00 C ATOM 830 C HIS A 60 1.590 -12.973 -4.175 1.00 0.00 C ATOM 831 O HIS A 60 1.705 -13.262 -5.365 1.00 0.00 O ATOM 832 CB HIS A 60 -0.754 -13.072 -3.308 1.00 0.00 C ATOM 833 CG HIS A 60 -1.614 -12.537 -2.204 1.00 0.00 C ATOM 834 ND1 HIS A 60 -1.714 -13.140 -0.968 1.00 0.00 N ATOM 835 CD2 HIS A 60 -2.414 -11.446 -2.155 1.00 0.00 C ATOM 836 CE1 HIS A 60 -2.540 -12.445 -0.207 1.00 0.00 C ATOM 837 NE2 HIS A 60 -2.979 -11.412 -0.904 1.00 0.00 N ATOM 0 H HIS A 60 -0.990 -11.291 -4.994 1.00 0.00 H new ATOM 0 HA HIS A 60 0.715 -11.590 -2.800 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -1.372 -13.242 -4.189 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -0.353 -14.040 -3.009 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -1.226 -13.990 -0.685 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.577 -10.735 -2.951 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -2.811 -12.681 0.812 1.00 0.00 H new