USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 322 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 21 ASN : amide:sc= -0.148 K(o=-0.15,f=-4.9!) USER MOD Single : A 25 GLN : amide:sc= -0.786 X(o=-0.79,f=-0.87) USER MOD Single : A 26 HIS :FLIP no HD1:sc= -1.22 F(o=-1.9!,f=-1.2) USER MOD Single : A 27 SER OG : rot 79:sc= 1.25 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 51 CYS SG : rot 74:sc= 0.0234 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 165:sc= -0.0125 (180deg=-0.237) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 15 7.291 26.656 -17.497 1.00 10.03 N ATOM 187 CA ALA A 15 8.709 26.874 -17.718 1.00 40.42 C ATOM 188 C ALA A 15 9.515 25.810 -16.993 1.00 10.11 C ATOM 189 O ALA A 15 8.982 25.071 -16.161 1.00 53.33 O ATOM 190 CB ALA A 15 9.123 28.267 -17.267 1.00 42.14 C ATOM 0 HA ALA A 15 8.910 26.799 -18.787 1.00 40.42 H new ATOM 0 HB1 ALA A 15 10.190 28.405 -17.444 1.00 42.14 H new ATOM 0 HB2 ALA A 15 8.563 29.013 -17.830 1.00 42.14 H new ATOM 0 HB3 ALA A 15 8.913 28.382 -16.204 1.00 42.14 H new ATOM 196 N PHE A 16 10.794 25.748 -17.291 1.00 2.14 N ATOM 197 CA PHE A 16 11.641 24.672 -16.810 1.00 60.34 C ATOM 198 C PHE A 16 12.990 25.208 -16.348 1.00 23.33 C ATOM 199 O PHE A 16 13.505 26.175 -16.906 1.00 2.33 O ATOM 200 CB PHE A 16 11.825 23.643 -17.933 1.00 41.43 C ATOM 201 CG PHE A 16 11.832 24.272 -19.301 1.00 42.52 C ATOM 202 CD1 PHE A 16 12.897 25.047 -19.712 1.00 52.44 C ATOM 203 CD2 PHE A 16 10.756 24.115 -20.160 1.00 61.53 C ATOM 204 CE1 PHE A 16 12.889 25.657 -20.944 1.00 24.33 C ATOM 205 CE2 PHE A 16 10.746 24.718 -21.400 1.00 23.23 C ATOM 206 CZ PHE A 16 11.814 25.492 -21.792 1.00 4.31 C ATOM 0 H PHE A 16 11.276 26.436 -17.870 1.00 2.14 H new ATOM 0 HA PHE A 16 11.165 24.196 -15.953 1.00 60.34 H new ATOM 0 HB2 PHE A 16 12.761 23.107 -17.779 1.00 41.43 H new ATOM 0 HB3 PHE A 16 11.023 22.906 -17.880 1.00 41.43 H new ATOM 0 HD1 PHE A 16 13.747 25.176 -19.058 1.00 52.44 H new ATOM 0 HD2 PHE A 16 9.914 23.512 -19.854 1.00 61.53 H new ATOM 0 HE1 PHE A 16 13.727 26.267 -21.249 1.00 24.33 H new ATOM 0 HE2 PHE A 16 9.903 24.583 -22.061 1.00 23.23 H new ATOM 0 HZ PHE A 16 11.810 25.969 -22.761 1.00 4.31 H new ATOM 216 N PHE A 17 13.540 24.584 -15.320 1.00 3.34 N ATOM 217 CA PHE A 17 14.854 24.940 -14.802 1.00 51.42 C ATOM 218 C PHE A 17 15.787 23.743 -14.880 1.00 72.30 C ATOM 219 O PHE A 17 15.335 22.592 -14.900 1.00 3.33 O ATOM 220 CB PHE A 17 14.761 25.401 -13.339 1.00 31.34 C ATOM 221 CG PHE A 17 14.466 26.863 -13.142 1.00 30.40 C ATOM 222 CD1 PHE A 17 13.770 27.591 -14.091 1.00 64.43 C ATOM 223 CD2 PHE A 17 14.896 27.509 -11.996 1.00 72.20 C ATOM 224 CE1 PHE A 17 13.508 28.936 -13.898 1.00 12.45 C ATOM 225 CE2 PHE A 17 14.636 28.851 -11.797 1.00 73.11 C ATOM 226 CZ PHE A 17 13.941 29.567 -12.749 1.00 52.41 C ATOM 0 H PHE A 17 13.090 23.817 -14.820 1.00 3.34 H new ATOM 0 HA PHE A 17 15.243 25.757 -15.410 1.00 51.42 H new ATOM 0 HB2 PHE A 17 13.984 24.820 -12.841 1.00 31.34 H new ATOM 0 HB3 PHE A 17 15.702 25.167 -12.841 1.00 31.34 H new ATOM 0 HD1 PHE A 17 13.428 27.104 -14.992 1.00 64.43 H new ATOM 0 HD2 PHE A 17 15.443 26.956 -11.247 1.00 72.20 H new ATOM 0 HE1 PHE A 17 12.964 29.493 -14.647 1.00 12.45 H new ATOM 0 HE2 PHE A 17 14.977 29.339 -10.896 1.00 73.11 H new ATOM 0 HZ PHE A 17 13.736 30.616 -12.596 1.00 52.41 H new ATOM 236 N VAL A 18 17.083 24.010 -14.921 1.00 4.01 N ATOM 237 CA VAL A 18 18.072 22.948 -14.872 1.00 72.22 C ATOM 238 C VAL A 18 18.417 22.652 -13.418 1.00 33.02 C ATOM 239 O VAL A 18 19.228 23.350 -12.799 1.00 72.11 O ATOM 240 CB VAL A 18 19.355 23.311 -15.653 1.00 32.12 C ATOM 241 CG1 VAL A 18 20.318 22.134 -15.686 1.00 55.43 C ATOM 242 CG2 VAL A 18 19.009 23.761 -17.065 1.00 12.33 C ATOM 0 H VAL A 18 17.472 24.950 -14.988 1.00 4.01 H new ATOM 0 HA VAL A 18 17.643 22.066 -15.347 1.00 72.22 H new ATOM 0 HB VAL A 18 19.847 24.137 -15.139 1.00 32.12 H new ATOM 0 HG11 VAL A 18 21.214 22.412 -16.241 1.00 55.43 H new ATOM 0 HG12 VAL A 18 20.593 21.860 -14.667 1.00 55.43 H new ATOM 0 HG13 VAL A 18 19.838 21.285 -16.173 1.00 55.43 H new ATOM 0 HG21 VAL A 18 19.924 24.013 -17.601 1.00 12.33 H new ATOM 0 HG22 VAL A 18 18.492 22.956 -17.587 1.00 12.33 H new ATOM 0 HG23 VAL A 18 18.362 24.637 -17.019 1.00 12.33 H new ATOM 252 N LEU A 19 17.780 21.628 -12.872 1.00 51.11 N ATOM 253 CA LEU A 19 17.890 21.324 -11.456 1.00 23.23 C ATOM 254 C LEU A 19 18.798 20.119 -11.230 1.00 33.24 C ATOM 255 O LEU A 19 18.709 19.115 -11.938 1.00 54.22 O ATOM 256 CB LEU A 19 16.496 21.054 -10.878 1.00 53.14 C ATOM 257 CG LEU A 19 16.385 21.132 -9.356 1.00 54.41 C ATOM 258 CD1 LEU A 19 16.671 22.543 -8.876 1.00 73.41 C ATOM 259 CD2 LEU A 19 15.009 20.676 -8.893 1.00 25.42 C ATOM 0 H LEU A 19 17.178 20.990 -13.393 1.00 51.11 H new ATOM 0 HA LEU A 19 18.331 22.181 -10.947 1.00 23.23 H new ATOM 0 HB2 LEU A 19 15.798 21.769 -11.312 1.00 53.14 H new ATOM 0 HB3 LEU A 19 16.176 20.062 -11.197 1.00 53.14 H new ATOM 0 HG LEU A 19 17.128 20.463 -8.922 1.00 54.41 H new ATOM 0 HD11 LEU A 19 16.588 22.582 -7.790 1.00 73.41 H new ATOM 0 HD12 LEU A 19 17.679 22.831 -9.173 1.00 73.41 H new ATOM 0 HD13 LEU A 19 15.951 23.231 -9.320 1.00 73.41 H new ATOM 0 HD21 LEU A 19 14.951 20.739 -7.806 1.00 25.42 H new ATOM 0 HD22 LEU A 19 14.246 21.316 -9.335 1.00 25.42 H new ATOM 0 HD23 LEU A 19 14.843 19.645 -9.206 1.00 25.42 H new ATOM 271 N VAL A 20 19.692 20.237 -10.263 1.00 54.31 N ATOM 272 CA VAL A 20 20.573 19.142 -9.899 1.00 1.04 C ATOM 273 C VAL A 20 20.538 18.923 -8.390 1.00 52.45 C ATOM 274 O VAL A 20 20.489 19.879 -7.615 1.00 22.12 O ATOM 275 CB VAL A 20 22.028 19.406 -10.356 1.00 31.22 C ATOM 276 CG1 VAL A 20 22.945 18.263 -9.952 1.00 65.21 C ATOM 277 CG2 VAL A 20 22.086 19.619 -11.862 1.00 44.44 C ATOM 0 H VAL A 20 19.827 21.086 -9.713 1.00 54.31 H new ATOM 0 HA VAL A 20 20.217 18.246 -10.408 1.00 1.04 H new ATOM 0 HB VAL A 20 22.374 20.313 -9.860 1.00 31.22 H new ATOM 0 HG11 VAL A 20 23.960 18.476 -10.286 1.00 65.21 H new ATOM 0 HG12 VAL A 20 22.935 18.154 -8.867 1.00 65.21 H new ATOM 0 HG13 VAL A 20 22.598 17.338 -10.412 1.00 65.21 H new ATOM 0 HG21 VAL A 20 23.117 19.803 -12.164 1.00 44.44 H new ATOM 0 HG22 VAL A 20 21.712 18.730 -12.370 1.00 44.44 H new ATOM 0 HG23 VAL A 20 21.470 20.477 -12.132 1.00 44.44 H new ATOM 287 N ASN A 21 20.525 17.668 -7.982 1.00 13.51 N ATOM 288 CA ASN A 21 20.561 17.321 -6.569 1.00 61.42 C ATOM 289 C ASN A 21 21.737 16.390 -6.305 1.00 15.32 C ATOM 290 O ASN A 21 22.169 15.674 -7.205 1.00 60.15 O ATOM 291 CB ASN A 21 19.244 16.662 -6.140 1.00 40.23 C ATOM 292 CG ASN A 21 19.208 16.304 -4.664 1.00 14.14 C ATOM 293 OD1 ASN A 21 19.585 15.201 -4.271 1.00 1.33 O ATOM 294 ND2 ASN A 21 18.756 17.234 -3.838 1.00 30.15 N ATOM 0 H ASN A 21 20.490 16.866 -8.611 1.00 13.51 H new ATOM 0 HA ASN A 21 20.687 18.231 -5.982 1.00 61.42 H new ATOM 0 HB2 ASN A 21 18.418 17.337 -6.364 1.00 40.23 H new ATOM 0 HB3 ASN A 21 19.088 15.759 -6.730 1.00 40.23 H new ATOM 0 HD21 ASN A 21 18.711 17.048 -2.836 1.00 30.15 H new ATOM 0 HD22 ASN A 21 18.453 18.137 -4.203 1.00 30.15 H new ATOM 301 N ASP A 22 22.246 16.405 -5.077 1.00 31.34 N ATOM 302 CA ASP A 22 23.419 15.612 -4.705 1.00 71.21 C ATOM 303 C ASP A 22 23.217 14.121 -4.987 1.00 5.13 C ATOM 304 O ASP A 22 24.141 13.440 -5.429 1.00 75.41 O ATOM 305 CB ASP A 22 23.745 15.826 -3.224 1.00 63.32 C ATOM 306 CG ASP A 22 24.997 15.097 -2.780 1.00 13.22 C ATOM 307 OD1 ASP A 22 26.092 15.418 -3.293 1.00 22.11 O ATOM 308 OD2 ASP A 22 24.894 14.217 -1.899 1.00 4.44 O ATOM 0 H ASP A 22 21.862 16.963 -4.314 1.00 31.34 H new ATOM 0 HA ASP A 22 24.254 15.951 -5.318 1.00 71.21 H new ATOM 0 HB2 ASP A 22 23.867 16.893 -3.035 1.00 63.32 H new ATOM 0 HB3 ASP A 22 22.902 15.489 -2.620 1.00 63.32 H new ATOM 313 N GLU A 23 22.011 13.614 -4.748 1.00 75.54 N ATOM 314 CA GLU A 23 21.728 12.200 -4.984 1.00 32.45 C ATOM 315 C GLU A 23 20.890 12.007 -6.245 1.00 53.52 C ATOM 316 O GLU A 23 20.197 10.997 -6.400 1.00 4.33 O ATOM 317 CB GLU A 23 21.019 11.574 -3.779 1.00 55.34 C ATOM 318 CG GLU A 23 19.728 12.269 -3.386 1.00 3.05 C ATOM 319 CD GLU A 23 18.970 11.516 -2.315 1.00 72.14 C ATOM 320 OE1 GLU A 23 19.503 11.367 -1.196 1.00 41.22 O ATOM 321 OE2 GLU A 23 17.845 11.054 -2.593 1.00 42.25 O ATOM 0 H GLU A 23 21.221 14.154 -4.395 1.00 75.54 H new ATOM 0 HA GLU A 23 22.683 11.695 -5.126 1.00 32.45 H new ATOM 0 HB2 GLU A 23 20.803 10.529 -4.002 1.00 55.34 H new ATOM 0 HB3 GLU A 23 21.698 11.584 -2.926 1.00 55.34 H new ATOM 0 HG2 GLU A 23 19.954 13.274 -3.029 1.00 3.05 H new ATOM 0 HG3 GLU A 23 19.095 12.378 -4.267 1.00 3.05 H new ATOM 328 N ASP A 24 20.973 12.965 -7.152 1.00 13.53 N ATOM 329 CA ASP A 24 20.247 12.895 -8.412 1.00 20.35 C ATOM 330 C ASP A 24 21.207 13.075 -9.583 1.00 53.33 C ATOM 331 O ASP A 24 22.240 13.731 -9.450 1.00 63.23 O ATOM 332 CB ASP A 24 19.145 13.957 -8.459 1.00 43.45 C ATOM 333 CG ASP A 24 18.428 13.989 -9.796 1.00 72.21 C ATOM 334 OD1 ASP A 24 17.774 12.981 -10.150 1.00 61.12 O ATOM 335 OD2 ASP A 24 18.509 15.017 -10.496 1.00 52.14 O ATOM 0 H ASP A 24 21.539 13.806 -7.040 1.00 13.53 H new ATOM 0 HA ASP A 24 19.780 11.913 -8.488 1.00 20.35 H new ATOM 0 HB2 ASP A 24 18.422 13.762 -7.667 1.00 43.45 H new ATOM 0 HB3 ASP A 24 19.580 14.937 -8.259 1.00 43.45 H new ATOM 340 N GLN A 25 20.877 12.485 -10.724 1.00 74.12 N ATOM 341 CA GLN A 25 21.747 12.565 -11.887 1.00 5.14 C ATOM 342 C GLN A 25 21.499 13.866 -12.645 1.00 61.33 C ATOM 343 O GLN A 25 22.432 14.631 -12.899 1.00 2.43 O ATOM 344 CB GLN A 25 21.513 11.362 -12.813 1.00 50.45 C ATOM 345 CG GLN A 25 22.065 10.031 -12.299 1.00 62.10 C ATOM 346 CD GLN A 25 21.505 9.614 -10.948 1.00 4.10 C ATOM 347 OE1 GLN A 25 22.092 9.894 -9.901 1.00 73.34 O ATOM 348 NE2 GLN A 25 20.352 8.965 -10.958 1.00 42.45 N ATOM 0 H GLN A 25 20.020 11.950 -10.868 1.00 74.12 H new ATOM 0 HA GLN A 25 22.782 12.549 -11.547 1.00 5.14 H new ATOM 0 HB2 GLN A 25 20.441 11.254 -12.978 1.00 50.45 H new ATOM 0 HB3 GLN A 25 21.965 11.575 -13.782 1.00 50.45 H new ATOM 0 HG2 GLN A 25 21.846 9.252 -13.029 1.00 62.10 H new ATOM 0 HG3 GLN A 25 23.150 10.103 -12.225 1.00 62.10 H new ATOM 0 HE21 GLN A 25 19.895 8.751 -11.844 1.00 42.45 H new ATOM 0 HE22 GLN A 25 19.920 8.679 -10.079 1.00 42.45 H new ATOM 357 N HIS A 26 20.238 14.112 -12.996 1.00 20.14 N ATOM 358 CA HIS A 26 19.825 15.364 -13.636 1.00 44.33 C ATOM 359 C HIS A 26 18.311 15.505 -13.616 1.00 25.54 C ATOM 360 O HIS A 26 17.596 14.602 -14.051 1.00 2.13 O ATOM 361 CB HIS A 26 20.329 15.458 -15.080 1.00 1.43 C ATOM 362 CG HIS A 26 21.646 16.165 -15.210 1.00 15.33 C ATOM 363 ND1 HIS A 26 22.101 17.293 -14.612 1.00 25.13 N flip ATOM 364 CD2 HIS A 26 22.670 15.728 -16.023 1.00 31.34 C flip ATOM 365 CE1 HIS A 26 23.376 17.509 -15.067 1.00 13.51 C flip ATOM 366 NE2 HIS A 26 23.697 16.553 -15.914 1.00 71.22 N flip ATOM 0 H HIS A 26 19.474 13.453 -12.846 1.00 20.14 H new ATOM 0 HA HIS A 26 20.272 16.177 -13.064 1.00 44.33 H new ATOM 0 HB2 HIS A 26 20.424 14.452 -15.489 1.00 1.43 H new ATOM 0 HB3 HIS A 26 19.585 15.979 -15.683 1.00 1.43 H new ATOM 0 HD2 HIS A 26 22.638 14.850 -16.650 1.00 31.34 H new ATOM 0 HE1 HIS A 26 24.014 18.331 -14.778 1.00 13.51 H new ATOM 0 HE2 HIS A 26 24.588 16.464 -16.403 1.00 71.22 H new ATOM 375 N SER A 27 17.825 16.638 -13.135 1.00 70.05 N ATOM 376 CA SER A 27 16.397 16.895 -13.100 1.00 44.25 C ATOM 377 C SER A 27 16.031 18.095 -13.964 1.00 53.24 C ATOM 378 O SER A 27 16.439 19.226 -13.691 1.00 54.43 O ATOM 379 CB SER A 27 15.931 17.133 -11.662 1.00 40.02 C ATOM 380 OG SER A 27 16.121 15.977 -10.866 1.00 42.35 O ATOM 0 H SER A 27 18.400 17.394 -12.763 1.00 70.05 H new ATOM 0 HA SER A 27 15.893 16.015 -13.500 1.00 44.25 H new ATOM 0 HB2 SER A 27 16.482 17.969 -11.232 1.00 40.02 H new ATOM 0 HB3 SER A 27 14.877 17.411 -11.659 1.00 40.02 H new ATOM 0 HG SER A 27 17.061 15.917 -10.596 1.00 42.35 H new ATOM 386 N LEU A 28 15.283 17.846 -15.024 1.00 62.10 N ATOM 387 CA LEU A 28 14.703 18.924 -15.801 1.00 50.32 C ATOM 388 C LEU A 28 13.366 19.278 -15.169 1.00 31.11 C ATOM 389 O LEU A 28 12.346 18.638 -15.440 1.00 61.20 O ATOM 390 CB LEU A 28 14.539 18.504 -17.267 1.00 53.12 C ATOM 391 CG LEU A 28 14.806 19.600 -18.304 1.00 43.24 C ATOM 392 CD1 LEU A 28 13.716 20.660 -18.286 1.00 11.32 C ATOM 393 CD2 LEU A 28 16.166 20.235 -18.063 1.00 22.11 C ATOM 0 H LEU A 28 15.064 16.910 -15.365 1.00 62.10 H new ATOM 0 HA LEU A 28 15.355 19.797 -15.796 1.00 50.32 H new ATOM 0 HB2 LEU A 28 15.212 17.670 -17.465 1.00 53.12 H new ATOM 0 HB3 LEU A 28 13.523 18.134 -17.409 1.00 53.12 H new ATOM 0 HG LEU A 28 14.802 19.135 -19.290 1.00 43.24 H new ATOM 0 HD11 LEU A 28 13.937 21.422 -19.034 1.00 11.32 H new ATOM 0 HD12 LEU A 28 12.755 20.198 -18.512 1.00 11.32 H new ATOM 0 HD13 LEU A 28 13.673 21.121 -17.299 1.00 11.32 H new ATOM 0 HD21 LEU A 28 16.342 21.012 -18.807 1.00 22.11 H new ATOM 0 HD22 LEU A 28 16.190 20.675 -17.066 1.00 22.11 H new ATOM 0 HD23 LEU A 28 16.942 19.474 -18.143 1.00 22.11 H new ATOM 405 N TRP A 29 13.386 20.281 -14.309 1.00 50.34 N ATOM 406 CA TRP A 29 12.291 20.517 -13.385 1.00 20.41 C ATOM 407 C TRP A 29 11.473 21.739 -13.782 1.00 32.24 C ATOM 408 O TRP A 29 12.006 22.843 -13.898 1.00 74.10 O ATOM 409 CB TRP A 29 12.859 20.693 -11.974 1.00 43.11 C ATOM 410 CG TRP A 29 11.815 20.767 -10.901 1.00 62.11 C ATOM 411 CD1 TRP A 29 11.438 21.875 -10.203 1.00 23.24 C ATOM 412 CD2 TRP A 29 11.022 19.687 -10.399 1.00 74.32 C ATOM 413 NE1 TRP A 29 10.452 21.552 -9.303 1.00 60.32 N ATOM 414 CE2 TRP A 29 10.180 20.215 -9.404 1.00 25.15 C ATOM 415 CE3 TRP A 29 10.938 18.324 -10.700 1.00 12.00 C ATOM 416 CZ2 TRP A 29 9.270 19.427 -8.705 1.00 50.34 C ATOM 417 CZ3 TRP A 29 10.034 17.544 -10.006 1.00 73.52 C ATOM 418 CH2 TRP A 29 9.209 18.099 -9.020 1.00 70.13 C ATOM 0 H TRP A 29 14.153 20.949 -14.231 1.00 50.34 H new ATOM 0 HA TRP A 29 11.621 19.657 -13.413 1.00 20.41 H new ATOM 0 HB2 TRP A 29 13.530 19.862 -11.757 1.00 43.11 H new ATOM 0 HB3 TRP A 29 13.459 21.602 -11.946 1.00 43.11 H new ATOM 0 HD1 TRP A 29 11.854 22.863 -10.338 1.00 23.24 H new ATOM 0 HE1 TRP A 29 9.997 22.203 -8.663 1.00 60.32 H new ATOM 0 HE3 TRP A 29 11.569 17.889 -11.461 1.00 12.00 H new ATOM 0 HZ2 TRP A 29 8.635 19.850 -7.941 1.00 50.34 H new ATOM 0 HZ3 TRP A 29 9.962 16.489 -10.227 1.00 73.52 H new ATOM 0 HH2 TRP A 29 8.509 17.464 -8.497 1.00 70.13 H new ATOM 429 N PRO A 30 10.165 21.545 -14.016 1.00 72.53 N ATOM 430 CA PRO A 30 9.246 22.633 -14.349 1.00 63.44 C ATOM 431 C PRO A 30 9.000 23.555 -13.159 1.00 0.24 C ATOM 432 O PRO A 30 8.825 23.096 -12.030 1.00 73.54 O ATOM 433 CB PRO A 30 7.941 21.918 -14.743 1.00 4.34 C ATOM 434 CG PRO A 30 8.302 20.479 -14.893 1.00 3.34 C ATOM 435 CD PRO A 30 9.476 20.250 -13.986 1.00 51.14 C ATOM 0 HA PRO A 30 9.646 23.268 -15.139 1.00 63.44 H new ATOM 0 HB2 PRO A 30 7.175 22.052 -13.980 1.00 4.34 H new ATOM 0 HB3 PRO A 30 7.539 22.320 -15.673 1.00 4.34 H new ATOM 0 HG2 PRO A 30 7.466 19.836 -14.618 1.00 3.34 H new ATOM 0 HG3 PRO A 30 8.557 20.246 -15.927 1.00 3.34 H new ATOM 0 HD2 PRO A 30 9.162 19.982 -12.977 1.00 51.14 H new ATOM 0 HD3 PRO A 30 10.114 19.443 -14.346 1.00 51.14 H new ATOM 443 N VAL A 31 8.960 24.853 -13.426 1.00 5.34 N ATOM 444 CA VAL A 31 8.762 25.852 -12.381 1.00 31.12 C ATOM 445 C VAL A 31 7.331 25.830 -11.859 1.00 22.24 C ATOM 446 O VAL A 31 7.015 26.463 -10.851 1.00 72.24 O ATOM 447 CB VAL A 31 9.085 27.274 -12.884 1.00 4.33 C ATOM 448 CG1 VAL A 31 10.498 27.340 -13.431 1.00 70.22 C ATOM 449 CG2 VAL A 31 8.077 27.720 -13.932 1.00 74.32 C ATOM 0 H VAL A 31 9.063 25.242 -14.363 1.00 5.34 H new ATOM 0 HA VAL A 31 9.448 25.595 -11.574 1.00 31.12 H new ATOM 0 HB VAL A 31 9.015 27.958 -12.038 1.00 4.33 H new ATOM 0 HG11 VAL A 31 10.706 28.351 -13.781 1.00 70.22 H new ATOM 0 HG12 VAL A 31 11.205 27.075 -12.645 1.00 70.22 H new ATOM 0 HG13 VAL A 31 10.600 26.641 -14.261 1.00 70.22 H new ATOM 0 HG21 VAL A 31 8.326 28.726 -14.271 1.00 74.32 H new ATOM 0 HG22 VAL A 31 8.105 27.034 -14.779 1.00 74.32 H new ATOM 0 HG23 VAL A 31 7.077 27.720 -13.498 1.00 74.32 H new ATOM 459 N PHE A 32 6.466 25.100 -12.554 1.00 43.21 N ATOM 460 CA PHE A 32 5.070 24.988 -12.158 1.00 54.23 C ATOM 461 C PHE A 32 4.933 23.976 -11.021 1.00 21.23 C ATOM 462 O PHE A 32 3.889 23.871 -10.379 1.00 40.43 O ATOM 463 CB PHE A 32 4.212 24.578 -13.362 1.00 43.03 C ATOM 464 CG PHE A 32 2.733 24.713 -13.129 1.00 53.00 C ATOM 465 CD1 PHE A 32 2.150 25.965 -13.026 1.00 61.21 C ATOM 466 CD2 PHE A 32 1.928 23.591 -13.008 1.00 4.02 C ATOM 467 CE1 PHE A 32 0.792 26.097 -12.807 1.00 63.22 C ATOM 468 CE2 PHE A 32 0.569 23.717 -12.789 1.00 34.13 C ATOM 469 CZ PHE A 32 0.001 24.972 -12.688 1.00 44.13 C ATOM 0 H PHE A 32 6.709 24.577 -13.395 1.00 43.21 H new ATOM 0 HA PHE A 32 4.718 25.956 -11.803 1.00 54.23 H new ATOM 0 HB2 PHE A 32 4.492 25.189 -14.220 1.00 43.03 H new ATOM 0 HB3 PHE A 32 4.436 23.543 -13.620 1.00 43.03 H new ATOM 0 HD1 PHE A 32 2.764 26.849 -13.118 1.00 61.21 H new ATOM 0 HD2 PHE A 32 2.367 22.608 -13.086 1.00 4.02 H new ATOM 0 HE1 PHE A 32 0.350 27.079 -12.729 1.00 63.22 H new ATOM 0 HE2 PHE A 32 -0.048 22.835 -12.697 1.00 34.13 H new ATOM 0 HZ PHE A 32 -1.060 25.073 -12.516 1.00 44.13 H new ATOM 479 N ALA A 33 6.005 23.235 -10.778 1.00 62.53 N ATOM 480 CA ALA A 33 6.051 22.290 -9.679 1.00 73.21 C ATOM 481 C ALA A 33 6.950 22.830 -8.573 1.00 14.11 C ATOM 482 O ALA A 33 8.000 23.417 -8.848 1.00 13.22 O ATOM 483 CB ALA A 33 6.541 20.935 -10.164 1.00 74.20 C ATOM 0 H ALA A 33 6.859 23.273 -11.334 1.00 62.53 H new ATOM 0 HA ALA A 33 5.046 22.159 -9.278 1.00 73.21 H new ATOM 0 HB1 ALA A 33 6.570 20.237 -9.327 1.00 74.20 H new ATOM 0 HB2 ALA A 33 5.864 20.556 -10.929 1.00 74.20 H new ATOM 0 HB3 ALA A 33 7.541 21.039 -10.584 1.00 74.20 H new ATOM 489 N ASP A 34 6.529 22.651 -7.332 1.00 73.54 N ATOM 490 CA ASP A 34 7.262 23.192 -6.194 1.00 12.01 C ATOM 491 C ASP A 34 8.609 22.492 -6.035 1.00 25.54 C ATOM 492 O ASP A 34 8.689 21.262 -6.054 1.00 43.40 O ATOM 493 CB ASP A 34 6.441 23.062 -4.907 1.00 72.34 C ATOM 494 CG ASP A 34 7.087 23.776 -3.734 1.00 35.13 C ATOM 495 OD1 ASP A 34 7.084 25.026 -3.714 1.00 51.51 O ATOM 496 OD2 ASP A 34 7.603 23.095 -2.825 1.00 44.20 O ATOM 0 H ASP A 34 5.684 22.136 -7.085 1.00 73.54 H new ATOM 0 HA ASP A 34 7.443 24.250 -6.383 1.00 12.01 H new ATOM 0 HB2 ASP A 34 5.444 23.470 -5.073 1.00 72.34 H new ATOM 0 HB3 ASP A 34 6.317 22.007 -4.663 1.00 72.34 H new ATOM 501 N ILE A 35 9.662 23.284 -5.889 1.00 23.41 N ATOM 502 CA ILE A 35 11.018 22.763 -5.789 1.00 54.34 C ATOM 503 C ILE A 35 11.283 22.226 -4.381 1.00 65.45 C ATOM 504 O ILE A 35 10.933 22.870 -3.394 1.00 14.24 O ATOM 505 CB ILE A 35 12.052 23.865 -6.122 1.00 10.14 C ATOM 506 CG1 ILE A 35 11.753 24.471 -7.496 1.00 72.42 C ATOM 507 CG2 ILE A 35 13.471 23.312 -6.085 1.00 64.03 C ATOM 508 CD1 ILE A 35 12.676 25.610 -7.881 1.00 60.24 C ATOM 0 H ILE A 35 9.601 24.301 -5.837 1.00 23.41 H new ATOM 0 HA ILE A 35 11.120 21.950 -6.508 1.00 54.34 H new ATOM 0 HB ILE A 35 11.974 24.646 -5.366 1.00 10.14 H new ATOM 0 HG12 ILE A 35 11.825 23.688 -8.251 1.00 72.42 H new ATOM 0 HG13 ILE A 35 10.724 24.831 -7.507 1.00 72.42 H new ATOM 0 HG21 ILE A 35 14.178 24.107 -6.323 1.00 64.03 H new ATOM 0 HG22 ILE A 35 13.684 22.923 -5.089 1.00 64.03 H new ATOM 0 HG23 ILE A 35 13.568 22.510 -6.817 1.00 64.03 H new ATOM 0 HD11 ILE A 35 12.400 25.985 -8.866 1.00 60.24 H new ATOM 0 HD12 ILE A 35 12.588 26.413 -7.149 1.00 60.24 H new ATOM 0 HD13 ILE A 35 13.705 25.252 -7.905 1.00 60.24 H new ATOM 520 N PRO A 36 11.876 21.023 -4.274 1.00 20.01 N ATOM 521 CA PRO A 36 12.239 20.417 -2.979 1.00 12.02 C ATOM 522 C PRO A 36 13.331 21.196 -2.240 1.00 43.41 C ATOM 523 O PRO A 36 13.612 22.349 -2.560 1.00 52.44 O ATOM 524 CB PRO A 36 12.759 19.029 -3.370 1.00 34.45 C ATOM 525 CG PRO A 36 13.168 19.156 -4.796 1.00 42.11 C ATOM 526 CD PRO A 36 12.221 20.145 -5.406 1.00 44.21 C ATOM 0 HA PRO A 36 11.391 20.402 -2.295 1.00 12.02 H new ATOM 0 HB2 PRO A 36 13.600 18.732 -2.744 1.00 34.45 H new ATOM 0 HB3 PRO A 36 11.987 18.270 -3.247 1.00 34.45 H new ATOM 0 HG2 PRO A 36 14.199 19.500 -4.878 1.00 42.11 H new ATOM 0 HG3 PRO A 36 13.111 18.194 -5.306 1.00 42.11 H new ATOM 0 HD2 PRO A 36 12.688 20.701 -6.219 1.00 44.21 H new ATOM 0 HD3 PRO A 36 11.339 19.656 -5.820 1.00 44.21 H new ATOM 534 N ALA A 37 13.934 20.565 -1.243 1.00 32.34 N ATOM 535 CA ALA A 37 15.024 21.178 -0.495 1.00 62.32 C ATOM 536 C ALA A 37 16.358 20.579 -0.917 1.00 3.44 C ATOM 537 O ALA A 37 16.399 19.497 -1.505 1.00 34.45 O ATOM 538 CB ALA A 37 14.805 20.999 0.999 1.00 21.30 C ATOM 0 H ALA A 37 13.686 19.626 -0.932 1.00 32.34 H new ATOM 0 HA ALA A 37 15.042 22.245 -0.715 1.00 62.32 H new ATOM 0 HB1 ALA A 37 15.627 21.462 1.545 1.00 21.30 H new ATOM 0 HB2 ALA A 37 13.866 21.471 1.288 1.00 21.30 H new ATOM 0 HB3 ALA A 37 14.765 19.936 1.236 1.00 21.30 H new ATOM 544 N GLY A 38 17.446 21.283 -0.621 1.00 61.52 N ATOM 545 CA GLY A 38 18.764 20.801 -0.996 1.00 71.31 C ATOM 546 C GLY A 38 18.981 20.858 -2.494 1.00 52.02 C ATOM 547 O GLY A 38 19.717 20.051 -3.061 1.00 65.45 O ATOM 0 H GLY A 38 17.439 22.177 -0.129 1.00 61.52 H new ATOM 0 HA2 GLY A 38 19.525 21.400 -0.496 1.00 71.31 H new ATOM 0 HA3 GLY A 38 18.887 19.775 -0.650 1.00 71.31 H new ATOM 551 N TRP A 39 18.328 21.810 -3.136 1.00 1.04 N ATOM 552 CA TRP A 39 18.362 21.930 -4.587 1.00 71.10 C ATOM 553 C TRP A 39 19.565 22.732 -5.061 1.00 53.52 C ATOM 554 O TRP A 39 20.119 23.550 -4.322 1.00 43.22 O ATOM 555 CB TRP A 39 17.075 22.588 -5.084 1.00 61.05 C ATOM 556 CG TRP A 39 16.726 23.840 -4.338 1.00 75.23 C ATOM 557 CD1 TRP A 39 15.963 23.927 -3.214 1.00 40.04 C ATOM 558 CD2 TRP A 39 17.126 25.181 -4.654 1.00 15.24 C ATOM 559 NE1 TRP A 39 15.861 25.232 -2.808 1.00 74.21 N ATOM 560 CE2 TRP A 39 16.565 26.022 -3.675 1.00 52.15 C ATOM 561 CE3 TRP A 39 17.902 25.752 -5.667 1.00 41.43 C ATOM 562 CZ2 TRP A 39 16.756 27.404 -3.679 1.00 4.21 C ATOM 563 CZ3 TRP A 39 18.090 27.122 -5.670 1.00 21.35 C ATOM 564 CH2 TRP A 39 17.521 27.935 -4.682 1.00 62.42 C ATOM 0 H TRP A 39 17.761 22.520 -2.671 1.00 1.04 H new ATOM 0 HA TRP A 39 18.448 20.925 -5.000 1.00 71.10 H new ATOM 0 HB2 TRP A 39 17.180 22.821 -6.144 1.00 61.05 H new ATOM 0 HB3 TRP A 39 16.253 21.878 -4.994 1.00 61.05 H new ATOM 0 HD1 TRP A 39 15.504 23.087 -2.714 1.00 40.04 H new ATOM 0 HE1 TRP A 39 15.344 25.561 -1.992 1.00 74.21 H new ATOM 0 HE3 TRP A 39 18.347 25.134 -6.433 1.00 41.43 H new ATOM 0 HZ2 TRP A 39 16.316 28.032 -2.918 1.00 4.21 H new ATOM 0 HZ3 TRP A 39 18.687 27.573 -6.449 1.00 21.35 H new ATOM 0 HH2 TRP A 39 17.689 29.001 -4.712 1.00 62.42 H new ATOM 575 N ARG A 40 19.968 22.480 -6.294 1.00 15.10 N ATOM 576 CA ARG A 40 20.992 23.272 -6.947 1.00 61.03 C ATOM 577 C ARG A 40 20.556 23.598 -8.368 1.00 54.24 C ATOM 578 O ARG A 40 20.351 22.700 -9.185 1.00 13.25 O ATOM 579 CB ARG A 40 22.328 22.524 -6.956 1.00 5.24 C ATOM 580 CG ARG A 40 23.434 23.252 -7.703 1.00 52.34 C ATOM 581 CD ARG A 40 23.709 24.619 -7.096 1.00 31.33 C ATOM 582 NE ARG A 40 24.725 25.355 -7.843 1.00 23.32 N ATOM 583 CZ ARG A 40 25.139 26.582 -7.521 1.00 30.25 C ATOM 584 NH1 ARG A 40 24.585 27.231 -6.503 1.00 71.53 N ATOM 585 NH2 ARG A 40 26.097 27.171 -8.226 1.00 14.54 N ATOM 0 H ARG A 40 19.596 21.723 -6.868 1.00 15.10 H new ATOM 0 HA ARG A 40 21.128 24.201 -6.393 1.00 61.03 H new ATOM 0 HB2 ARG A 40 22.647 22.356 -5.927 1.00 5.24 H new ATOM 0 HB3 ARG A 40 22.182 21.543 -7.408 1.00 5.24 H new ATOM 0 HG2 ARG A 40 24.345 22.653 -7.681 1.00 52.34 H new ATOM 0 HG3 ARG A 40 23.153 23.367 -8.750 1.00 52.34 H new ATOM 0 HD2 ARG A 40 22.786 25.198 -7.073 1.00 31.33 H new ATOM 0 HD3 ARG A 40 24.035 24.498 -6.063 1.00 31.33 H new ATOM 0 HE ARG A 40 25.142 24.905 -8.658 1.00 23.32 H new ATOM 0 HH11 ARG A 40 23.839 26.792 -5.963 1.00 71.53 H new ATOM 0 HH12 ARG A 40 24.905 28.169 -6.261 1.00 71.53 H new ATOM 0 HH21 ARG A 40 26.520 26.686 -9.017 1.00 14.54 H new ATOM 0 HH22 ARG A 40 26.410 28.109 -7.976 1.00 14.54 H new ATOM 599 N VAL A 41 20.391 24.878 -8.653 1.00 40.24 N ATOM 600 CA VAL A 41 19.979 25.310 -9.977 1.00 71.24 C ATOM 601 C VAL A 41 21.193 25.698 -10.806 1.00 31.12 C ATOM 602 O VAL A 41 21.891 26.662 -10.487 1.00 65.41 O ATOM 603 CB VAL A 41 18.997 26.504 -9.912 1.00 61.45 C ATOM 604 CG1 VAL A 41 18.667 27.016 -11.308 1.00 25.00 C ATOM 605 CG2 VAL A 41 17.724 26.108 -9.176 1.00 14.32 C ATOM 0 H VAL A 41 20.536 25.636 -7.986 1.00 40.24 H new ATOM 0 HA VAL A 41 19.465 24.472 -10.446 1.00 71.24 H new ATOM 0 HB VAL A 41 19.481 27.310 -9.361 1.00 61.45 H new ATOM 0 HG11 VAL A 41 17.975 27.855 -11.234 1.00 25.00 H new ATOM 0 HG12 VAL A 41 19.582 27.343 -11.801 1.00 25.00 H new ATOM 0 HG13 VAL A 41 18.207 26.217 -11.889 1.00 25.00 H new ATOM 0 HG21 VAL A 41 17.045 26.960 -9.140 1.00 14.32 H new ATOM 0 HG22 VAL A 41 17.243 25.282 -9.700 1.00 14.32 H new ATOM 0 HG23 VAL A 41 17.972 25.798 -8.161 1.00 14.32 H new ATOM 615 N VAL A 42 21.448 24.936 -11.860 1.00 40.32 N ATOM 616 CA VAL A 42 22.552 25.227 -12.763 1.00 63.24 C ATOM 617 C VAL A 42 22.226 26.464 -13.588 1.00 50.15 C ATOM 618 O VAL A 42 23.040 27.378 -13.720 1.00 15.22 O ATOM 619 CB VAL A 42 22.844 24.034 -13.703 1.00 42.14 C ATOM 620 CG1 VAL A 42 24.027 24.330 -14.614 1.00 23.52 C ATOM 621 CG2 VAL A 42 23.096 22.774 -12.892 1.00 52.31 C ATOM 0 H VAL A 42 20.904 24.110 -12.111 1.00 40.32 H new ATOM 0 HA VAL A 42 23.443 25.407 -12.161 1.00 63.24 H new ATOM 0 HB VAL A 42 21.969 23.876 -14.333 1.00 42.14 H new ATOM 0 HG11 VAL A 42 24.209 23.474 -15.264 1.00 23.52 H new ATOM 0 HG12 VAL A 42 23.807 25.207 -15.223 1.00 23.52 H new ATOM 0 HG13 VAL A 42 24.913 24.521 -14.009 1.00 23.52 H new ATOM 0 HG21 VAL A 42 23.300 21.942 -13.566 1.00 52.31 H new ATOM 0 HG22 VAL A 42 23.953 22.929 -12.236 1.00 52.31 H new ATOM 0 HG23 VAL A 42 22.216 22.546 -12.291 1.00 52.31 H new ATOM 631 N HIS A 43 21.015 26.488 -14.124 1.00 32.14 N ATOM 632 CA HIS A 43 20.518 27.620 -14.894 1.00 42.41 C ATOM 633 C HIS A 43 19.003 27.653 -14.833 1.00 1.25 C ATOM 634 O HIS A 43 18.366 26.625 -14.593 1.00 24.14 O ATOM 635 CB HIS A 43 20.980 27.560 -16.355 1.00 4.00 C ATOM 636 CG HIS A 43 22.269 28.282 -16.608 1.00 10.14 C ATOM 637 ND1 HIS A 43 22.349 29.653 -16.701 1.00 72.12 N ATOM 638 CD2 HIS A 43 23.534 27.823 -16.768 1.00 61.44 C ATOM 639 CE1 HIS A 43 23.602 30.008 -16.907 1.00 25.41 C ATOM 640 NE2 HIS A 43 24.346 28.918 -16.950 1.00 3.32 N ATOM 0 H HIS A 43 20.347 25.722 -14.037 1.00 32.14 H new ATOM 0 HA HIS A 43 20.926 28.530 -14.454 1.00 42.41 H new ATOM 0 HB2 HIS A 43 21.094 26.516 -16.648 1.00 4.00 H new ATOM 0 HB3 HIS A 43 20.204 27.987 -16.990 1.00 4.00 H new ATOM 0 HD2 HIS A 43 23.846 26.789 -16.755 1.00 61.44 H new ATOM 0 HE1 HIS A 43 23.960 31.021 -17.021 1.00 25.41 H new ATOM 0 HE2 HIS A 43 25.355 28.892 -17.094 1.00 3.32 H new ATOM 649 N GLY A 44 18.438 28.832 -15.037 1.00 64.42 N ATOM 650 CA GLY A 44 16.999 28.986 -14.997 1.00 40.31 C ATOM 651 C GLY A 44 16.335 28.527 -16.275 1.00 11.43 C ATOM 652 O GLY A 44 16.661 27.465 -16.807 1.00 14.32 O ATOM 0 H GLY A 44 18.954 29.690 -15.231 1.00 64.42 H new ATOM 0 HA2 GLY A 44 16.599 28.417 -14.158 1.00 40.31 H new ATOM 0 HA3 GLY A 44 16.753 30.033 -14.819 1.00 40.31 H new ATOM 656 N GLU A 45 15.417 29.326 -16.780 1.00 41.53 N ATOM 657 CA GLU A 45 14.694 28.952 -17.973 1.00 24.13 C ATOM 658 C GLU A 45 15.488 29.318 -19.209 1.00 75.21 C ATOM 659 O GLU A 45 15.512 30.464 -19.663 1.00 73.32 O ATOM 660 CB GLU A 45 13.299 29.578 -17.993 1.00 41.13 C ATOM 661 CG GLU A 45 13.089 30.619 -16.918 1.00 22.15 C ATOM 662 CD GLU A 45 13.811 31.921 -17.190 1.00 40.03 C ATOM 663 OE1 GLU A 45 13.233 32.804 -17.862 1.00 54.25 O ATOM 664 OE2 GLU A 45 14.957 32.071 -16.727 1.00 61.15 O ATOM 0 H GLU A 45 15.157 30.230 -16.385 1.00 41.53 H new ATOM 0 HA GLU A 45 14.560 27.870 -17.969 1.00 24.13 H new ATOM 0 HB2 GLU A 45 13.129 30.035 -18.968 1.00 41.13 H new ATOM 0 HB3 GLU A 45 12.555 28.791 -17.875 1.00 41.13 H new ATOM 0 HG2 GLU A 45 12.022 30.818 -16.819 1.00 22.15 H new ATOM 0 HG3 GLU A 45 13.428 30.217 -15.963 1.00 22.15 H new ATOM 671 N ALA A 46 16.166 28.316 -19.710 1.00 42.34 N ATOM 672 CA ALA A 46 16.919 28.405 -20.947 1.00 4.43 C ATOM 673 C ALA A 46 16.266 27.498 -21.972 1.00 3.13 C ATOM 674 O ALA A 46 15.432 26.680 -21.601 1.00 72.05 O ATOM 675 CB ALA A 46 18.372 28.012 -20.721 1.00 74.23 C ATOM 0 H ALA A 46 16.214 27.399 -19.267 1.00 42.34 H new ATOM 0 HA ALA A 46 16.913 29.432 -21.311 1.00 4.43 H new ATOM 0 HB1 ALA A 46 18.919 28.085 -21.661 1.00 74.23 H new ATOM 0 HB2 ALA A 46 18.820 28.682 -19.987 1.00 74.23 H new ATOM 0 HB3 ALA A 46 18.419 26.987 -20.353 1.00 74.23 H new ATOM 681 N SER A 47 16.627 27.645 -23.244 1.00 52.43 N ATOM 682 CA SER A 47 16.013 26.861 -24.315 1.00 21.43 C ATOM 683 C SER A 47 15.880 25.388 -23.927 1.00 15.04 C ATOM 684 O SER A 47 16.853 24.753 -23.516 1.00 74.34 O ATOM 685 CB SER A 47 16.838 27.003 -25.591 1.00 75.44 C ATOM 686 OG SER A 47 16.984 28.370 -25.935 1.00 33.40 O ATOM 0 H SER A 47 17.342 28.300 -23.560 1.00 52.43 H new ATOM 0 HA SER A 47 15.008 27.246 -24.488 1.00 21.43 H new ATOM 0 HB2 SER A 47 17.819 26.550 -25.449 1.00 75.44 H new ATOM 0 HB3 SER A 47 16.354 26.466 -26.406 1.00 75.44 H new ATOM 0 HG SER A 47 17.517 28.446 -26.754 1.00 33.40 H new ATOM 692 N ARG A 48 14.667 24.861 -24.067 1.00 24.40 N ATOM 693 CA ARG A 48 14.350 23.503 -23.632 1.00 63.42 C ATOM 694 C ARG A 48 15.245 22.489 -24.336 1.00 12.32 C ATOM 695 O ARG A 48 15.722 21.537 -23.716 1.00 12.12 O ATOM 696 CB ARG A 48 12.855 23.218 -23.882 1.00 31.24 C ATOM 697 CG ARG A 48 12.362 21.865 -23.382 1.00 63.13 C ATOM 698 CD ARG A 48 12.568 20.766 -24.410 1.00 15.30 C ATOM 699 NE ARG A 48 12.189 19.450 -23.899 1.00 30.40 N ATOM 700 CZ ARG A 48 12.558 18.304 -24.465 1.00 64.14 C ATOM 701 NH1 ARG A 48 13.217 18.307 -25.617 1.00 2.12 N ATOM 702 NH2 ARG A 48 12.258 17.154 -23.887 1.00 42.11 N ATOM 0 H ARG A 48 13.880 25.359 -24.483 1.00 24.40 H new ATOM 0 HA ARG A 48 14.542 23.410 -22.563 1.00 63.42 H new ATOM 0 HB2 ARG A 48 12.267 24.001 -23.403 1.00 31.24 H new ATOM 0 HB3 ARG A 48 12.663 23.284 -24.953 1.00 31.24 H new ATOM 0 HG2 ARG A 48 12.888 21.605 -22.464 1.00 63.13 H new ATOM 0 HG3 ARG A 48 11.303 21.935 -23.134 1.00 63.13 H new ATOM 0 HD2 ARG A 48 11.981 20.990 -25.301 1.00 15.30 H new ATOM 0 HD3 ARG A 48 13.615 20.748 -24.714 1.00 15.30 H new ATOM 0 HE ARG A 48 11.609 19.408 -23.061 1.00 30.40 H new ATOM 0 HH11 ARG A 48 13.443 19.191 -26.073 1.00 2.12 H new ATOM 0 HH12 ARG A 48 13.497 17.425 -26.046 1.00 2.12 H new ATOM 0 HH21 ARG A 48 11.743 17.145 -23.006 1.00 42.11 H new ATOM 0 HH22 ARG A 48 12.541 16.276 -24.321 1.00 42.11 H new ATOM 716 N ALA A 49 15.489 22.713 -25.624 1.00 71.21 N ATOM 717 CA ALA A 49 16.368 21.847 -26.400 1.00 23.33 C ATOM 718 C ALA A 49 17.760 21.801 -25.785 1.00 12.42 C ATOM 719 O ALA A 49 18.335 20.729 -25.602 1.00 4.23 O ATOM 720 CB ALA A 49 16.442 22.320 -27.846 1.00 24.31 C ATOM 0 H ALA A 49 15.089 23.489 -26.152 1.00 71.21 H new ATOM 0 HA ALA A 49 15.953 20.839 -26.385 1.00 23.33 H new ATOM 0 HB1 ALA A 49 17.103 21.662 -28.411 1.00 24.31 H new ATOM 0 HB2 ALA A 49 15.445 22.299 -28.287 1.00 24.31 H new ATOM 0 HB3 ALA A 49 16.831 23.338 -27.876 1.00 24.31 H new ATOM 726 N ALA A 50 18.275 22.974 -25.428 1.00 1.42 N ATOM 727 CA ALA A 50 19.615 23.091 -24.876 1.00 72.11 C ATOM 728 C ALA A 50 19.695 22.491 -23.476 1.00 72.52 C ATOM 729 O ALA A 50 20.680 21.842 -23.131 1.00 11.34 O ATOM 730 CB ALA A 50 20.049 24.547 -24.858 1.00 20.13 C ATOM 0 H ALA A 50 17.778 23.861 -25.513 1.00 1.42 H new ATOM 0 HA ALA A 50 20.294 22.527 -25.516 1.00 72.11 H new ATOM 0 HB1 ALA A 50 21.054 24.622 -24.443 1.00 20.13 H new ATOM 0 HB2 ALA A 50 20.046 24.940 -25.875 1.00 20.13 H new ATOM 0 HB3 ALA A 50 19.358 25.125 -24.244 1.00 20.13 H new ATOM 736 N CYS A 51 18.659 22.707 -22.675 1.00 34.11 N ATOM 737 CA CYS A 51 18.623 22.174 -21.318 1.00 53.12 C ATOM 738 C CYS A 51 18.645 20.648 -21.330 1.00 24.13 C ATOM 739 O CYS A 51 19.457 20.024 -20.639 1.00 22.31 O ATOM 740 CB CYS A 51 17.387 22.683 -20.572 1.00 2.53 C ATOM 741 SG CYS A 51 17.311 24.483 -20.413 1.00 11.35 S ATOM 0 H CYS A 51 17.835 23.246 -22.940 1.00 34.11 H new ATOM 0 HA CYS A 51 19.513 22.524 -20.795 1.00 53.12 H new ATOM 0 HB2 CYS A 51 16.494 22.337 -21.092 1.00 2.53 H new ATOM 0 HB3 CYS A 51 17.368 22.240 -19.576 1.00 2.53 H new ATOM 0 HG CYS A 51 16.991 25.007 -21.559 1.00 11.35 H new ATOM 747 N LEU A 52 17.759 20.049 -22.122 1.00 14.24 N ATOM 748 CA LEU A 52 17.711 18.596 -22.246 1.00 14.11 C ATOM 749 C LEU A 52 18.997 18.064 -22.858 1.00 14.41 C ATOM 750 O LEU A 52 19.488 17.007 -22.471 1.00 13.15 O ATOM 751 CB LEU A 52 16.509 18.150 -23.087 1.00 54.05 C ATOM 752 CG LEU A 52 15.192 17.990 -22.318 1.00 21.41 C ATOM 753 CD1 LEU A 52 15.344 16.971 -21.201 1.00 71.20 C ATOM 754 CD2 LEU A 52 14.720 19.323 -21.764 1.00 63.03 C ATOM 0 H LEU A 52 17.068 20.545 -22.685 1.00 14.24 H new ATOM 0 HA LEU A 52 17.601 18.185 -21.243 1.00 14.11 H new ATOM 0 HB2 LEU A 52 16.357 18.875 -23.887 1.00 54.05 H new ATOM 0 HB3 LEU A 52 16.751 17.199 -23.561 1.00 54.05 H new ATOM 0 HG LEU A 52 14.437 17.627 -23.015 1.00 21.41 H new ATOM 0 HD11 LEU A 52 14.399 16.872 -20.668 1.00 71.20 H new ATOM 0 HD12 LEU A 52 15.624 16.006 -21.624 1.00 71.20 H new ATOM 0 HD13 LEU A 52 16.118 17.302 -20.509 1.00 71.20 H new ATOM 0 HD21 LEU A 52 13.784 19.181 -21.223 1.00 63.03 H new ATOM 0 HD22 LEU A 52 15.474 19.723 -21.086 1.00 63.03 H new ATOM 0 HD23 LEU A 52 14.562 20.023 -22.585 1.00 63.03 H new ATOM 766 N ASP A 53 19.541 18.800 -23.810 1.00 61.53 N ATOM 767 CA ASP A 53 20.801 18.420 -24.426 1.00 54.43 C ATOM 768 C ASP A 53 21.899 18.371 -23.370 1.00 63.52 C ATOM 769 O ASP A 53 22.569 17.355 -23.208 1.00 62.44 O ATOM 770 CB ASP A 53 21.165 19.404 -25.536 1.00 40.30 C ATOM 771 CG ASP A 53 22.255 18.880 -26.444 1.00 11.42 C ATOM 772 OD1 ASP A 53 22.026 17.849 -27.113 1.00 63.05 O ATOM 773 OD2 ASP A 53 23.333 19.506 -26.517 1.00 1.13 O ATOM 0 H ASP A 53 19.133 19.661 -24.173 1.00 61.53 H new ATOM 0 HA ASP A 53 20.697 17.429 -24.868 1.00 54.43 H new ATOM 0 HB2 ASP A 53 20.277 19.622 -26.129 1.00 40.30 H new ATOM 0 HB3 ASP A 53 21.489 20.345 -25.091 1.00 40.30 H new ATOM 778 N TYR A 54 22.037 19.460 -22.618 1.00 62.01 N ATOM 779 CA TYR A 54 23.035 19.554 -21.556 1.00 33.33 C ATOM 780 C TYR A 54 22.909 18.403 -20.557 1.00 54.33 C ATOM 781 O TYR A 54 23.895 17.725 -20.252 1.00 52.04 O ATOM 782 CB TYR A 54 22.907 20.901 -20.824 1.00 21.41 C ATOM 783 CG TYR A 54 23.691 20.979 -19.526 1.00 53.34 C ATOM 784 CD1 TYR A 54 25.079 21.077 -19.528 1.00 31.52 C ATOM 785 CD2 TYR A 54 23.039 20.955 -18.299 1.00 62.33 C ATOM 786 CE1 TYR A 54 25.793 21.139 -18.345 1.00 53.11 C ATOM 787 CE2 TYR A 54 23.744 21.020 -17.116 1.00 32.53 C ATOM 788 CZ TYR A 54 25.120 21.113 -17.142 1.00 2.30 C ATOM 789 OH TYR A 54 25.819 21.164 -15.957 1.00 25.04 O ATOM 0 H TYR A 54 21.464 20.297 -22.726 1.00 62.01 H new ATOM 0 HA TYR A 54 24.018 19.486 -22.021 1.00 33.33 H new ATOM 0 HB2 TYR A 54 23.245 21.697 -21.488 1.00 21.41 H new ATOM 0 HB3 TYR A 54 21.854 21.088 -20.612 1.00 21.41 H new ATOM 0 HD1 TYR A 54 25.608 21.105 -20.469 1.00 31.52 H new ATOM 0 HD2 TYR A 54 21.962 20.884 -18.272 1.00 62.33 H new ATOM 0 HE1 TYR A 54 26.871 21.207 -18.364 1.00 53.11 H new ATOM 0 HE2 TYR A 54 23.220 20.998 -16.172 1.00 32.53 H new ATOM 0 HH TYR A 54 25.191 21.137 -15.205 1.00 25.04 H new ATOM 799 N VAL A 55 21.701 18.175 -20.056 1.00 13.21 N ATOM 800 CA VAL A 55 21.506 17.182 -19.009 1.00 73.54 C ATOM 801 C VAL A 55 21.751 15.759 -19.516 1.00 63.52 C ATOM 802 O VAL A 55 22.362 14.954 -18.812 1.00 1.14 O ATOM 803 CB VAL A 55 20.110 17.277 -18.344 1.00 74.32 C ATOM 804 CG1 VAL A 55 19.931 18.632 -17.679 1.00 11.35 C ATOM 805 CG2 VAL A 55 18.993 17.024 -19.343 1.00 3.21 C ATOM 0 H VAL A 55 20.853 18.657 -20.353 1.00 13.21 H new ATOM 0 HA VAL A 55 22.251 17.411 -18.247 1.00 73.54 H new ATOM 0 HB VAL A 55 20.053 16.499 -17.583 1.00 74.32 H new ATOM 0 HG11 VAL A 55 18.945 18.683 -17.216 1.00 11.35 H new ATOM 0 HG12 VAL A 55 20.697 18.767 -16.916 1.00 11.35 H new ATOM 0 HG13 VAL A 55 20.022 19.419 -18.427 1.00 11.35 H new ATOM 0 HG21 VAL A 55 18.030 17.099 -18.839 1.00 3.21 H new ATOM 0 HG22 VAL A 55 19.044 17.765 -20.141 1.00 3.21 H new ATOM 0 HG23 VAL A 55 19.103 16.026 -19.767 1.00 3.21 H new ATOM 815 N GLU A 56 21.292 15.450 -20.729 1.00 10.40 N ATOM 816 CA GLU A 56 21.461 14.107 -21.281 1.00 61.52 C ATOM 817 C GLU A 56 22.909 13.839 -21.690 1.00 34.54 C ATOM 818 O GLU A 56 23.384 12.710 -21.589 1.00 73.34 O ATOM 819 CB GLU A 56 20.516 13.871 -22.462 1.00 74.35 C ATOM 820 CG GLU A 56 19.048 13.968 -22.076 1.00 71.41 C ATOM 821 CD GLU A 56 18.126 13.375 -23.118 1.00 3.14 C ATOM 822 OE1 GLU A 56 17.834 14.054 -24.124 1.00 12.33 O ATOM 823 OE2 GLU A 56 17.687 12.220 -22.935 1.00 13.14 O ATOM 0 H GLU A 56 20.805 16.104 -21.342 1.00 10.40 H new ATOM 0 HA GLU A 56 21.204 13.402 -20.490 1.00 61.52 H new ATOM 0 HB2 GLU A 56 20.730 14.601 -23.243 1.00 74.35 H new ATOM 0 HB3 GLU A 56 20.711 12.885 -22.885 1.00 74.35 H new ATOM 0 HG2 GLU A 56 18.892 13.456 -21.127 1.00 71.41 H new ATOM 0 HG3 GLU A 56 18.787 15.015 -21.920 1.00 71.41 H new ATOM 830 N LYS A 57 23.612 14.874 -22.145 1.00 70.11 N ATOM 831 CA LYS A 57 25.018 14.728 -22.527 1.00 60.22 C ATOM 832 C LYS A 57 25.885 14.476 -21.303 1.00 10.13 C ATOM 833 O LYS A 57 26.803 13.659 -21.337 1.00 34.22 O ATOM 834 CB LYS A 57 25.526 15.969 -23.259 1.00 64.25 C ATOM 835 CG LYS A 57 24.868 16.204 -24.604 1.00 75.40 C ATOM 836 CD LYS A 57 25.342 17.505 -25.222 1.00 11.15 C ATOM 837 CE LYS A 57 26.765 17.401 -25.744 1.00 5.52 C ATOM 838 NZ LYS A 57 26.850 16.502 -26.923 1.00 33.13 N ATOM 0 H LYS A 57 23.237 15.816 -22.258 1.00 70.11 H new ATOM 0 HA LYS A 57 25.084 13.873 -23.199 1.00 60.22 H new ATOM 0 HB2 LYS A 57 25.362 16.843 -22.628 1.00 64.25 H new ATOM 0 HB3 LYS A 57 26.602 15.878 -23.404 1.00 64.25 H new ATOM 0 HG2 LYS A 57 25.096 15.375 -25.274 1.00 75.40 H new ATOM 0 HG3 LYS A 57 23.785 16.228 -24.484 1.00 75.40 H new ATOM 0 HD2 LYS A 57 24.676 17.783 -26.039 1.00 11.15 H new ATOM 0 HD3 LYS A 57 25.285 18.301 -24.480 1.00 11.15 H new ATOM 0 HE2 LYS A 57 27.127 18.393 -26.015 1.00 5.52 H new ATOM 0 HE3 LYS A 57 27.417 17.028 -24.954 1.00 5.52 H new ATOM 0 HZ1 LYS A 57 27.760 16.646 -27.405 1.00 33.13 H new ATOM 0 HZ2 LYS A 57 26.776 15.513 -26.611 1.00 33.13 H new ATOM 0 HZ3 LYS A 57 26.073 16.717 -27.580 1.00 33.13 H new