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 Set 1.1: A 43 HIS : no HD1:sc= -4.2! C(o=-3.4!,f=-3.8!) USER MOD Set 1.2: A 51 CYS SG : rot -65:sc= 0.773 USER MOD Set 2.1: A 25 GLN : amide:sc= -3.41! K(o=-3.6!,f=-1) USER MOD Set 2.2: A 26 HIS : no HE2:sc= -0.158 K(o=-3.6,f=-2.7) USER MOD Single : A 21 ASN : amide:sc= 0.358 K(o=0.36,f=-8.1!) USER MOD Single : A 27 SER OG : rot 60:sc= 1.24 USER MOD Single : A 47 SER OG : rot 180:sc= 0.0112 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -175:sc= -0.803 (180deg=-0.863) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 15 7.343 27.633 -16.681 1.00 10.03 N ATOM 187 CA ALA A 15 8.718 27.755 -17.153 1.00 40.42 C ATOM 188 C ALA A 15 9.599 26.722 -16.461 1.00 10.11 C ATOM 189 O ALA A 15 9.488 26.523 -15.256 1.00 53.33 O ATOM 190 CB ALA A 15 9.247 29.160 -16.904 1.00 42.14 C ATOM 0 HA ALA A 15 8.737 27.570 -18.227 1.00 40.42 H new ATOM 0 HB1 ALA A 15 10.274 29.231 -17.263 1.00 42.14 H new ATOM 0 HB2 ALA A 15 8.626 29.882 -17.435 1.00 42.14 H new ATOM 0 HB3 ALA A 15 9.220 29.375 -15.836 1.00 42.14 H new ATOM 196 N PHE A 16 10.463 26.065 -17.214 1.00 2.14 N ATOM 197 CA PHE A 16 11.263 24.967 -16.673 1.00 60.34 C ATOM 198 C PHE A 16 12.681 25.409 -16.310 1.00 23.33 C ATOM 199 O PHE A 16 13.264 26.277 -16.956 1.00 2.33 O ATOM 200 CB PHE A 16 11.306 23.796 -17.666 1.00 41.43 C ATOM 201 CG PHE A 16 11.350 24.232 -19.102 1.00 42.52 C ATOM 202 CD1 PHE A 16 12.445 24.916 -19.601 1.00 52.44 C ATOM 203 CD2 PHE A 16 10.279 23.985 -19.946 1.00 61.53 C ATOM 204 CE1 PHE A 16 12.473 25.343 -20.909 1.00 24.33 C ATOM 205 CE2 PHE A 16 10.305 24.407 -21.262 1.00 23.23 C ATOM 206 CZ PHE A 16 11.404 25.088 -21.743 1.00 4.31 C ATOM 0 H PHE A 16 10.632 26.267 -18.199 1.00 2.14 H new ATOM 0 HA PHE A 16 10.780 24.639 -15.752 1.00 60.34 H new ATOM 0 HB2 PHE A 16 12.181 23.182 -17.454 1.00 41.43 H new ATOM 0 HB3 PHE A 16 10.430 23.167 -17.512 1.00 41.43 H new ATOM 0 HD1 PHE A 16 13.288 25.117 -18.956 1.00 52.44 H new ATOM 0 HD2 PHE A 16 9.415 23.457 -19.571 1.00 61.53 H new ATOM 0 HE1 PHE A 16 13.333 25.878 -21.283 1.00 24.33 H new ATOM 0 HE2 PHE A 16 9.467 24.204 -21.912 1.00 23.23 H new ATOM 0 HZ PHE A 16 11.428 25.421 -22.770 1.00 4.31 H new ATOM 216 N PHE A 17 13.209 24.807 -15.253 1.00 3.34 N ATOM 217 CA PHE A 17 14.576 25.042 -14.810 1.00 51.42 C ATOM 218 C PHE A 17 15.360 23.735 -14.821 1.00 72.30 C ATOM 219 O PHE A 17 14.775 22.653 -14.730 1.00 3.33 O ATOM 220 CB PHE A 17 14.582 25.616 -13.389 1.00 31.34 C ATOM 221 CG PHE A 17 14.851 27.091 -13.304 1.00 30.40 C ATOM 222 CD1 PHE A 17 14.303 27.974 -14.216 1.00 64.43 C ATOM 223 CD2 PHE A 17 15.660 27.592 -12.295 1.00 72.20 C ATOM 224 CE1 PHE A 17 14.555 29.329 -14.122 1.00 12.45 C ATOM 225 CE2 PHE A 17 15.913 28.945 -12.197 1.00 73.11 C ATOM 226 CZ PHE A 17 15.361 29.815 -13.111 1.00 52.41 C ATOM 0 H PHE A 17 12.698 24.139 -14.676 1.00 3.34 H new ATOM 0 HA PHE A 17 15.041 25.755 -15.491 1.00 51.42 H new ATOM 0 HB2 PHE A 17 13.617 25.410 -12.926 1.00 31.34 H new ATOM 0 HB3 PHE A 17 15.336 25.090 -12.803 1.00 31.34 H new ATOM 0 HD1 PHE A 17 13.672 27.601 -15.009 1.00 64.43 H new ATOM 0 HD2 PHE A 17 16.098 26.914 -11.577 1.00 72.20 H new ATOM 0 HE1 PHE A 17 14.121 30.009 -14.840 1.00 12.45 H new ATOM 0 HE2 PHE A 17 16.543 29.321 -11.405 1.00 73.11 H new ATOM 0 HZ PHE A 17 15.558 30.874 -13.037 1.00 52.41 H new ATOM 236 N VAL A 18 16.678 23.830 -14.929 1.00 4.01 N ATOM 237 CA VAL A 18 17.523 22.647 -14.848 1.00 72.22 C ATOM 238 C VAL A 18 17.864 22.359 -13.394 1.00 33.02 C ATOM 239 O VAL A 18 18.768 22.975 -12.823 1.00 72.11 O ATOM 240 CB VAL A 18 18.824 22.802 -15.661 1.00 32.12 C ATOM 241 CG1 VAL A 18 19.688 21.550 -15.548 1.00 55.43 C ATOM 242 CG2 VAL A 18 18.505 23.102 -17.117 1.00 12.33 C ATOM 0 H VAL A 18 17.182 24.705 -15.072 1.00 4.01 H new ATOM 0 HA VAL A 18 16.963 21.816 -15.277 1.00 72.22 H new ATOM 0 HB VAL A 18 19.387 23.639 -15.249 1.00 32.12 H new ATOM 0 HG11 VAL A 18 20.600 21.684 -16.130 1.00 55.43 H new ATOM 0 HG12 VAL A 18 19.946 21.379 -14.503 1.00 55.43 H new ATOM 0 HG13 VAL A 18 19.136 20.691 -15.930 1.00 55.43 H new ATOM 0 HG21 VAL A 18 19.433 23.209 -17.678 1.00 12.33 H new ATOM 0 HG22 VAL A 18 17.919 22.285 -17.537 1.00 12.33 H new ATOM 0 HG23 VAL A 18 17.934 24.028 -17.181 1.00 12.33 H new ATOM 252 N LEU A 19 17.123 21.440 -12.801 1.00 51.11 N ATOM 253 CA LEU A 19 17.267 21.125 -11.392 1.00 23.23 C ATOM 254 C LEU A 19 17.971 19.786 -11.221 1.00 33.24 C ATOM 255 O LEU A 19 17.604 18.795 -11.853 1.00 54.22 O ATOM 256 CB LEU A 19 15.881 21.074 -10.741 1.00 53.14 C ATOM 257 CG LEU A 19 15.846 21.306 -9.232 1.00 54.41 C ATOM 258 CD1 LEU A 19 16.211 22.747 -8.924 1.00 73.41 C ATOM 259 CD2 LEU A 19 14.476 20.963 -8.666 1.00 25.42 C ATOM 0 H LEU A 19 16.408 20.893 -13.281 1.00 51.11 H new ATOM 0 HA LEU A 19 17.868 21.897 -10.911 1.00 23.23 H new ATOM 0 HB2 LEU A 19 15.248 21.822 -11.219 1.00 53.14 H new ATOM 0 HB3 LEU A 19 15.438 20.100 -10.950 1.00 53.14 H new ATOM 0 HG LEU A 19 16.576 20.650 -8.758 1.00 54.41 H new ATOM 0 HD11 LEU A 19 16.184 22.907 -7.846 1.00 73.41 H new ATOM 0 HD12 LEU A 19 17.214 22.956 -9.297 1.00 73.41 H new ATOM 0 HD13 LEU A 19 15.497 23.414 -9.407 1.00 73.41 H new ATOM 0 HD21 LEU A 19 14.473 21.136 -7.590 1.00 25.42 H new ATOM 0 HD22 LEU A 19 13.720 21.592 -9.136 1.00 25.42 H new ATOM 0 HD23 LEU A 19 14.252 19.915 -8.866 1.00 25.42 H new ATOM 271 N VAL A 20 18.995 19.758 -10.391 1.00 54.31 N ATOM 272 CA VAL A 20 19.692 18.517 -10.097 1.00 1.04 C ATOM 273 C VAL A 20 19.393 18.067 -8.674 1.00 52.45 C ATOM 274 O VAL A 20 19.399 18.874 -7.741 1.00 22.12 O ATOM 275 CB VAL A 20 21.218 18.656 -10.300 1.00 31.22 C ATOM 276 CG1 VAL A 20 21.952 17.388 -9.879 1.00 65.21 C ATOM 277 CG2 VAL A 20 21.527 18.986 -11.751 1.00 44.44 C ATOM 0 H VAL A 20 19.364 20.577 -9.908 1.00 54.31 H new ATOM 0 HA VAL A 20 19.330 17.763 -10.796 1.00 1.04 H new ATOM 0 HB VAL A 20 21.568 19.471 -9.667 1.00 31.22 H new ATOM 0 HG11 VAL A 20 23.023 17.519 -10.034 1.00 65.21 H new ATOM 0 HG12 VAL A 20 21.760 17.190 -8.825 1.00 65.21 H new ATOM 0 HG13 VAL A 20 21.599 16.548 -10.477 1.00 65.21 H new ATOM 0 HG21 VAL A 20 22.605 19.081 -11.881 1.00 44.44 H new ATOM 0 HG22 VAL A 20 21.153 18.188 -12.393 1.00 44.44 H new ATOM 0 HG23 VAL A 20 21.045 19.925 -12.021 1.00 44.44 H new ATOM 287 N ASN A 21 19.110 16.782 -8.528 1.00 13.51 N ATOM 288 CA ASN A 21 18.822 16.191 -7.230 1.00 61.42 C ATOM 289 C ASN A 21 20.043 15.393 -6.776 1.00 15.32 C ATOM 290 O ASN A 21 20.896 15.052 -7.596 1.00 60.15 O ATOM 291 CB ASN A 21 17.584 15.286 -7.336 1.00 40.23 C ATOM 292 CG ASN A 21 16.904 14.994 -6.007 1.00 14.14 C ATOM 293 OD1 ASN A 21 17.525 15.004 -4.944 1.00 1.33 O ATOM 294 ND2 ASN A 21 15.613 14.706 -6.067 1.00 30.15 N ATOM 0 H ASN A 21 19.073 16.121 -9.304 1.00 13.51 H new ATOM 0 HA ASN A 21 18.610 16.969 -6.497 1.00 61.42 H new ATOM 0 HB2 ASN A 21 16.862 15.755 -8.004 1.00 40.23 H new ATOM 0 HB3 ASN A 21 17.877 14.342 -7.795 1.00 40.23 H new ATOM 0 HD21 ASN A 21 15.100 14.483 -5.214 1.00 30.15 H new ATOM 0 HD22 ASN A 21 15.131 14.708 -6.966 1.00 30.15 H new ATOM 301 N ASP A 22 20.108 15.081 -5.489 1.00 31.34 N ATOM 302 CA ASP A 22 21.288 14.456 -4.892 1.00 71.21 C ATOM 303 C ASP A 22 21.668 13.147 -5.590 1.00 5.13 C ATOM 304 O ASP A 22 22.839 12.916 -5.895 1.00 75.41 O ATOM 305 CB ASP A 22 21.036 14.209 -3.403 1.00 63.32 C ATOM 306 CG ASP A 22 22.220 13.576 -2.694 1.00 13.22 C ATOM 307 OD1 ASP A 22 23.287 14.218 -2.626 1.00 4.44 O ATOM 308 OD2 ASP A 22 22.078 12.448 -2.179 1.00 22.11 O ATOM 0 H ASP A 22 19.349 15.252 -4.829 1.00 31.34 H new ATOM 0 HA ASP A 22 22.128 15.140 -5.019 1.00 71.21 H new ATOM 0 HB2 ASP A 22 20.795 15.156 -2.920 1.00 63.32 H new ATOM 0 HB3 ASP A 22 20.165 13.563 -3.291 1.00 63.32 H new ATOM 313 N GLU A 23 20.680 12.295 -5.839 1.00 75.54 N ATOM 314 CA GLU A 23 20.926 11.016 -6.503 1.00 32.45 C ATOM 315 C GLU A 23 20.256 10.950 -7.871 1.00 53.52 C ATOM 316 O GLU A 23 19.943 9.861 -8.360 1.00 4.33 O ATOM 317 CB GLU A 23 20.434 9.853 -5.644 1.00 55.34 C ATOM 318 CG GLU A 23 21.079 9.777 -4.276 1.00 3.05 C ATOM 319 CD GLU A 23 20.859 8.434 -3.612 1.00 72.14 C ATOM 320 OE1 GLU A 23 19.688 8.032 -3.436 1.00 41.22 O ATOM 321 OE2 GLU A 23 21.858 7.765 -3.283 1.00 42.25 O ATOM 0 H GLU A 23 19.705 12.464 -5.593 1.00 75.54 H new ATOM 0 HA GLU A 23 22.004 10.935 -6.641 1.00 32.45 H new ATOM 0 HB2 GLU A 23 19.354 9.938 -5.520 1.00 55.34 H new ATOM 0 HB3 GLU A 23 20.621 8.919 -6.174 1.00 55.34 H new ATOM 0 HG2 GLU A 23 22.149 9.963 -4.370 1.00 3.05 H new ATOM 0 HG3 GLU A 23 20.674 10.565 -3.641 1.00 3.05 H new ATOM 328 N ASP A 24 20.029 12.098 -8.489 1.00 13.53 N ATOM 329 CA ASP A 24 19.299 12.136 -9.756 1.00 20.35 C ATOM 330 C ASP A 24 20.207 12.532 -10.916 1.00 53.33 C ATOM 331 O ASP A 24 21.237 13.174 -10.720 1.00 63.23 O ATOM 332 CB ASP A 24 18.113 13.097 -9.660 1.00 43.45 C ATOM 333 CG ASP A 24 17.283 13.127 -10.925 1.00 72.21 C ATOM 334 OD1 ASP A 24 16.634 12.105 -11.232 1.00 52.14 O ATOM 335 OD2 ASP A 24 17.292 14.156 -11.623 1.00 61.12 O ATOM 0 H ASP A 24 20.333 13.008 -8.143 1.00 13.53 H new ATOM 0 HA ASP A 24 18.927 11.130 -9.953 1.00 20.35 H new ATOM 0 HB2 ASP A 24 17.480 12.805 -8.822 1.00 43.45 H new ATOM 0 HB3 ASP A 24 18.480 14.101 -9.447 1.00 43.45 H new ATOM 340 N GLN A 25 19.822 12.125 -12.123 1.00 74.12 N ATOM 341 CA GLN A 25 20.594 12.438 -13.319 1.00 5.14 C ATOM 342 C GLN A 25 20.256 13.827 -13.874 1.00 61.33 C ATOM 343 O GLN A 25 21.152 14.622 -14.148 1.00 2.43 O ATOM 344 CB GLN A 25 20.435 11.344 -14.397 1.00 50.45 C ATOM 345 CG GLN A 25 19.119 10.555 -14.379 1.00 62.10 C ATOM 346 CD GLN A 25 17.919 11.337 -14.884 1.00 4.10 C ATOM 347 OE1 GLN A 25 17.659 11.379 -16.084 1.00 73.34 O ATOM 348 NE2 GLN A 25 17.140 11.916 -13.979 1.00 42.45 N ATOM 0 H GLN A 25 18.979 11.577 -12.297 1.00 74.12 H new ATOM 0 HA GLN A 25 21.643 12.460 -13.024 1.00 5.14 H new ATOM 0 HB2 GLN A 25 20.540 11.811 -15.376 1.00 50.45 H new ATOM 0 HB3 GLN A 25 21.258 10.638 -14.291 1.00 50.45 H new ATOM 0 HG2 GLN A 25 19.237 9.659 -14.988 1.00 62.10 H new ATOM 0 HG3 GLN A 25 18.920 10.224 -13.360 1.00 62.10 H new ATOM 0 HE21 GLN A 25 17.382 11.864 -12.990 1.00 42.45 H new ATOM 0 HE22 GLN A 25 16.299 12.413 -14.273 1.00 42.45 H new ATOM 357 N HIS A 26 18.973 14.113 -14.057 1.00 20.14 N ATOM 358 CA HIS A 26 18.535 15.436 -14.485 1.00 44.33 C ATOM 359 C HIS A 26 17.033 15.603 -14.285 1.00 25.54 C ATOM 360 O HIS A 26 16.240 14.776 -14.736 1.00 2.13 O ATOM 361 CB HIS A 26 18.917 15.724 -15.950 1.00 1.43 C ATOM 362 CG HIS A 26 18.482 14.697 -16.960 1.00 15.33 C ATOM 363 ND1 HIS A 26 17.162 14.457 -17.288 1.00 25.13 N ATOM 364 CD2 HIS A 26 19.214 13.875 -17.748 1.00 31.34 C ATOM 365 CE1 HIS A 26 17.105 13.538 -18.235 1.00 13.51 C ATOM 366 NE2 HIS A 26 18.337 13.170 -18.532 1.00 71.22 N ATOM 0 H HIS A 26 18.216 13.445 -13.915 1.00 20.14 H new ATOM 0 HA HIS A 26 19.054 16.162 -13.860 1.00 44.33 H new ATOM 0 HB2 HIS A 26 18.491 16.686 -16.233 1.00 1.43 H new ATOM 0 HB3 HIS A 26 20.001 15.826 -16.009 1.00 1.43 H new ATOM 0 HD1 HIS A 26 16.356 14.918 -16.865 1.00 25.13 H new ATOM 0 HD2 HIS A 26 20.291 13.790 -17.758 1.00 31.34 H new ATOM 0 HE1 HIS A 26 16.204 13.153 -18.689 1.00 13.51 H new ATOM 375 N SER A 27 16.651 16.674 -13.616 1.00 70.05 N ATOM 376 CA SER A 27 15.247 16.975 -13.403 1.00 44.25 C ATOM 377 C SER A 27 14.905 18.362 -13.942 1.00 53.24 C ATOM 378 O SER A 27 15.274 19.374 -13.355 1.00 54.43 O ATOM 379 CB SER A 27 14.904 16.898 -11.910 1.00 40.02 C ATOM 380 OG SER A 27 15.115 15.593 -11.393 1.00 42.35 O ATOM 0 H SER A 27 17.295 17.352 -13.209 1.00 70.05 H new ATOM 0 HA SER A 27 14.656 16.235 -13.942 1.00 44.25 H new ATOM 0 HB2 SER A 27 15.515 17.612 -11.358 1.00 40.02 H new ATOM 0 HB3 SER A 27 13.864 17.186 -11.760 1.00 40.02 H new ATOM 0 HG SER A 27 16.054 15.341 -11.514 1.00 42.35 H new ATOM 386 N LEU A 28 14.234 18.412 -15.080 1.00 62.10 N ATOM 387 CA LEU A 28 13.757 19.679 -15.615 1.00 50.32 C ATOM 388 C LEU A 28 12.459 20.058 -14.906 1.00 31.11 C ATOM 389 O LEU A 28 11.382 19.566 -15.249 1.00 61.20 O ATOM 390 CB LEU A 28 13.556 19.594 -17.135 1.00 53.12 C ATOM 391 CG LEU A 28 14.815 19.829 -17.990 1.00 43.24 C ATOM 392 CD1 LEU A 28 15.302 21.262 -17.843 1.00 11.32 C ATOM 393 CD2 LEU A 28 15.926 18.860 -17.611 1.00 22.11 C ATOM 0 H LEU A 28 14.007 17.597 -15.649 1.00 62.10 H new ATOM 0 HA LEU A 28 14.503 20.453 -15.435 1.00 50.32 H new ATOM 0 HB2 LEU A 28 13.155 18.609 -17.375 1.00 53.12 H new ATOM 0 HB3 LEU A 28 12.801 20.325 -17.424 1.00 53.12 H new ATOM 0 HG LEU A 28 14.546 19.652 -19.031 1.00 43.24 H new ATOM 0 HD11 LEU A 28 16.192 21.408 -18.455 1.00 11.32 H new ATOM 0 HD12 LEU A 28 14.520 21.947 -18.170 1.00 11.32 H new ATOM 0 HD13 LEU A 28 15.543 21.459 -16.798 1.00 11.32 H new ATOM 0 HD21 LEU A 28 16.802 19.050 -18.231 1.00 22.11 H new ATOM 0 HD22 LEU A 28 16.187 18.999 -16.562 1.00 22.11 H new ATOM 0 HD23 LEU A 28 15.585 17.837 -17.768 1.00 22.11 H new ATOM 405 N TRP A 29 12.578 20.918 -13.906 1.00 50.34 N ATOM 406 CA TRP A 29 11.476 21.211 -13.000 1.00 20.41 C ATOM 407 C TRP A 29 10.912 22.603 -13.266 1.00 32.24 C ATOM 408 O TRP A 29 11.653 23.583 -13.302 1.00 74.10 O ATOM 409 CB TRP A 29 11.963 21.096 -11.550 1.00 43.11 C ATOM 410 CG TRP A 29 10.884 21.291 -10.525 1.00 62.11 C ATOM 411 CD1 TRP A 29 10.697 22.387 -9.734 1.00 23.24 C ATOM 412 CD2 TRP A 29 9.846 20.364 -10.180 1.00 74.32 C ATOM 413 NE1 TRP A 29 9.609 22.198 -8.916 1.00 60.32 N ATOM 414 CE2 TRP A 29 9.067 20.966 -9.173 1.00 25.15 C ATOM 415 CE3 TRP A 29 9.499 19.085 -10.627 1.00 12.00 C ATOM 416 CZ2 TRP A 29 7.965 20.331 -8.606 1.00 50.34 C ATOM 417 CZ3 TRP A 29 8.404 18.458 -10.063 1.00 73.52 C ATOM 418 CH2 TRP A 29 7.648 19.081 -9.064 1.00 70.13 C ATOM 0 H TRP A 29 13.436 21.430 -13.700 1.00 50.34 H new ATOM 0 HA TRP A 29 10.677 20.489 -13.169 1.00 20.41 H new ATOM 0 HB2 TRP A 29 12.413 20.114 -11.406 1.00 43.11 H new ATOM 0 HB3 TRP A 29 12.747 21.834 -11.382 1.00 43.11 H new ATOM 0 HD1 TRP A 29 11.314 23.273 -9.749 1.00 23.24 H new ATOM 0 HE1 TRP A 29 9.261 22.867 -8.229 1.00 60.32 H new ATOM 0 HE3 TRP A 29 10.076 18.596 -11.398 1.00 12.00 H new ATOM 0 HZ2 TRP A 29 7.381 20.808 -7.832 1.00 50.34 H new ATOM 0 HZ3 TRP A 29 8.127 17.470 -10.399 1.00 73.52 H new ATOM 0 HH2 TRP A 29 6.797 18.565 -8.646 1.00 70.13 H new ATOM 429 N PRO A 30 9.593 22.699 -13.485 1.00 72.53 N ATOM 430 CA PRO A 30 8.922 23.975 -13.723 1.00 63.44 C ATOM 431 C PRO A 30 8.906 24.869 -12.483 1.00 0.24 C ATOM 432 O PRO A 30 8.538 24.432 -11.393 1.00 73.54 O ATOM 433 CB PRO A 30 7.488 23.578 -14.107 1.00 4.34 C ATOM 434 CG PRO A 30 7.538 22.113 -14.383 1.00 3.34 C ATOM 435 CD PRO A 30 8.653 21.573 -13.541 1.00 51.14 C ATOM 0 HA PRO A 30 9.435 24.554 -14.490 1.00 63.44 H new ATOM 0 HB2 PRO A 30 6.790 23.801 -13.300 1.00 4.34 H new ATOM 0 HB3 PRO A 30 7.150 24.131 -14.983 1.00 4.34 H new ATOM 0 HG2 PRO A 30 6.591 21.636 -14.130 1.00 3.34 H new ATOM 0 HG3 PRO A 30 7.719 21.921 -15.441 1.00 3.34 H new ATOM 0 HD2 PRO A 30 8.307 21.285 -12.548 1.00 51.14 H new ATOM 0 HD3 PRO A 30 9.107 20.689 -13.989 1.00 51.14 H new ATOM 443 N VAL A 31 9.280 26.129 -12.673 1.00 5.34 N ATOM 444 CA VAL A 31 9.296 27.111 -11.590 1.00 31.12 C ATOM 445 C VAL A 31 7.881 27.563 -11.237 1.00 22.24 C ATOM 446 O VAL A 31 7.674 28.341 -10.304 1.00 72.24 O ATOM 447 CB VAL A 31 10.154 28.343 -11.952 1.00 4.33 C ATOM 448 CG1 VAL A 31 11.608 27.944 -12.139 1.00 70.22 C ATOM 449 CG2 VAL A 31 9.629 29.032 -13.208 1.00 74.32 C ATOM 0 H VAL A 31 9.579 26.499 -13.575 1.00 5.34 H new ATOM 0 HA VAL A 31 9.741 26.620 -10.724 1.00 31.12 H new ATOM 0 HB VAL A 31 10.087 29.050 -11.125 1.00 4.33 H new ATOM 0 HG11 VAL A 31 12.197 28.825 -12.394 1.00 70.22 H new ATOM 0 HG12 VAL A 31 11.988 27.508 -11.215 1.00 70.22 H new ATOM 0 HG13 VAL A 31 11.684 27.212 -12.943 1.00 70.22 H new ATOM 0 HG21 VAL A 31 10.253 29.895 -13.437 1.00 74.32 H new ATOM 0 HG22 VAL A 31 9.655 28.333 -14.044 1.00 74.32 H new ATOM 0 HG23 VAL A 31 8.603 29.360 -13.041 1.00 74.32 H new ATOM 459 N PHE A 32 6.914 27.078 -12.002 1.00 43.21 N ATOM 460 CA PHE A 32 5.508 27.320 -11.715 1.00 54.23 C ATOM 461 C PHE A 32 5.070 26.440 -10.546 1.00 21.23 C ATOM 462 O PHE A 32 4.082 26.722 -9.868 1.00 40.43 O ATOM 463 CB PHE A 32 4.661 27.025 -12.960 1.00 43.03 C ATOM 464 CG PHE A 32 3.202 27.363 -12.812 1.00 53.00 C ATOM 465 CD1 PHE A 32 2.765 28.669 -12.959 1.00 4.02 C ATOM 466 CD2 PHE A 32 2.269 26.376 -12.531 1.00 61.21 C ATOM 467 CE1 PHE A 32 1.427 28.985 -12.829 1.00 34.13 C ATOM 468 CE2 PHE A 32 0.929 26.685 -12.399 1.00 63.22 C ATOM 469 CZ PHE A 32 0.508 27.993 -12.547 1.00 44.13 C ATOM 0 H PHE A 32 7.080 26.510 -12.833 1.00 43.21 H new ATOM 0 HA PHE A 32 5.365 28.366 -11.443 1.00 54.23 H new ATOM 0 HB2 PHE A 32 5.068 27.584 -13.802 1.00 43.03 H new ATOM 0 HB3 PHE A 32 4.754 25.967 -13.205 1.00 43.03 H new ATOM 0 HD1 PHE A 32 3.479 29.449 -13.178 1.00 4.02 H new ATOM 0 HD2 PHE A 32 2.594 25.353 -12.414 1.00 61.21 H new ATOM 0 HE1 PHE A 32 1.099 30.007 -12.948 1.00 34.13 H new ATOM 0 HE2 PHE A 32 0.213 25.907 -12.181 1.00 63.22 H new ATOM 0 HZ PHE A 32 -0.538 28.239 -12.442 1.00 44.13 H new ATOM 479 N ALA A 33 5.825 25.376 -10.310 1.00 62.53 N ATOM 480 CA ALA A 33 5.537 24.462 -9.224 1.00 73.21 C ATOM 481 C ALA A 33 6.426 24.770 -8.030 1.00 14.11 C ATOM 482 O ALA A 33 7.439 25.455 -8.163 1.00 13.22 O ATOM 483 CB ALA A 33 5.733 23.028 -9.678 1.00 74.20 C ATOM 0 H ALA A 33 6.646 25.127 -10.862 1.00 62.53 H new ATOM 0 HA ALA A 33 4.497 24.589 -8.924 1.00 73.21 H new ATOM 0 HB1 ALA A 33 5.513 22.352 -8.852 1.00 74.20 H new ATOM 0 HB2 ALA A 33 5.062 22.815 -10.510 1.00 74.20 H new ATOM 0 HB3 ALA A 33 6.765 22.886 -9.999 1.00 74.20 H new ATOM 489 N ASP A 34 6.042 24.264 -6.869 1.00 73.54 N ATOM 490 CA ASP A 34 6.785 24.514 -5.639 1.00 12.01 C ATOM 491 C ASP A 34 8.123 23.784 -5.644 1.00 25.54 C ATOM 492 O ASP A 34 8.173 22.561 -5.780 1.00 43.40 O ATOM 493 CB ASP A 34 5.963 24.081 -4.422 1.00 72.34 C ATOM 494 CG ASP A 34 6.682 24.324 -3.108 1.00 35.13 C ATOM 495 OD1 ASP A 34 6.770 25.498 -2.687 1.00 44.20 O ATOM 496 OD2 ASP A 34 7.141 23.345 -2.483 1.00 51.51 O ATOM 0 H ASP A 34 5.218 23.675 -6.750 1.00 73.54 H new ATOM 0 HA ASP A 34 6.978 25.585 -5.580 1.00 12.01 H new ATOM 0 HB2 ASP A 34 5.017 24.622 -4.418 1.00 72.34 H new ATOM 0 HB3 ASP A 34 5.724 23.021 -4.509 1.00 72.34 H new ATOM 501 N ILE A 35 9.203 24.541 -5.520 1.00 23.41 N ATOM 502 CA ILE A 35 10.530 23.961 -5.399 1.00 54.34 C ATOM 503 C ILE A 35 10.802 23.579 -3.942 1.00 65.45 C ATOM 504 O ILE A 35 10.745 24.430 -3.048 1.00 14.24 O ATOM 505 CB ILE A 35 11.631 24.928 -5.896 1.00 10.14 C ATOM 506 CG1 ILE A 35 11.438 25.247 -7.382 1.00 72.42 C ATOM 507 CG2 ILE A 35 13.008 24.326 -5.661 1.00 64.03 C ATOM 508 CD1 ILE A 35 12.471 26.202 -7.939 1.00 60.24 C ATOM 0 H ILE A 35 9.185 25.561 -5.501 1.00 23.41 H new ATOM 0 HA ILE A 35 10.557 23.071 -6.028 1.00 54.34 H new ATOM 0 HB ILE A 35 11.554 25.857 -5.331 1.00 10.14 H new ATOM 0 HG12 ILE A 35 11.471 24.318 -7.951 1.00 72.42 H new ATOM 0 HG13 ILE A 35 10.446 25.674 -7.527 1.00 72.42 H new ATOM 0 HG21 ILE A 35 13.773 25.017 -6.015 1.00 64.03 H new ATOM 0 HG22 ILE A 35 13.149 24.145 -4.595 1.00 64.03 H new ATOM 0 HG23 ILE A 35 13.091 23.384 -6.203 1.00 64.03 H new ATOM 0 HD11 ILE A 35 12.270 26.380 -8.995 1.00 60.24 H new ATOM 0 HD12 ILE A 35 12.424 27.146 -7.396 1.00 60.24 H new ATOM 0 HD13 ILE A 35 13.465 25.769 -7.827 1.00 60.24 H new ATOM 520 N PRO A 36 11.073 22.286 -3.688 1.00 20.01 N ATOM 521 CA PRO A 36 11.353 21.767 -2.339 1.00 12.02 C ATOM 522 C PRO A 36 12.760 22.134 -1.859 1.00 43.41 C ATOM 523 O PRO A 36 13.306 23.156 -2.260 1.00 52.44 O ATOM 524 CB PRO A 36 11.212 20.252 -2.530 1.00 34.45 C ATOM 525 CG PRO A 36 11.596 20.017 -3.945 1.00 42.11 C ATOM 526 CD PRO A 36 11.124 21.222 -4.708 1.00 44.21 C ATOM 0 HA PRO A 36 10.689 22.180 -1.580 1.00 12.02 H new ATOM 0 HB2 PRO A 36 11.861 19.704 -1.847 1.00 34.45 H new ATOM 0 HB3 PRO A 36 10.192 19.921 -2.336 1.00 34.45 H new ATOM 0 HG2 PRO A 36 12.675 19.892 -4.041 1.00 42.11 H new ATOM 0 HG3 PRO A 36 11.135 19.107 -4.329 1.00 42.11 H new ATOM 0 HD2 PRO A 36 11.808 21.476 -5.518 1.00 44.21 H new ATOM 0 HD3 PRO A 36 10.146 21.052 -5.159 1.00 44.21 H new ATOM 534 N ALA A 37 13.327 21.323 -0.971 1.00 32.34 N ATOM 535 CA ALA A 37 14.710 21.501 -0.543 1.00 62.32 C ATOM 536 C ALA A 37 15.568 20.325 -1.014 1.00 3.44 C ATOM 537 O ALA A 37 15.048 19.231 -1.257 1.00 34.45 O ATOM 538 CB ALA A 37 14.787 21.643 0.970 1.00 21.30 C ATOM 0 H ALA A 37 12.849 20.535 -0.533 1.00 32.34 H new ATOM 0 HA ALA A 37 15.096 22.415 -0.994 1.00 62.32 H new ATOM 0 HB1 ALA A 37 15.826 21.775 1.271 1.00 21.30 H new ATOM 0 HB2 ALA A 37 14.206 22.510 1.284 1.00 21.30 H new ATOM 0 HB3 ALA A 37 14.384 20.746 1.441 1.00 21.30 H new ATOM 544 N GLY A 38 16.872 20.550 -1.150 1.00 61.52 N ATOM 545 CA GLY A 38 17.767 19.491 -1.588 1.00 71.31 C ATOM 546 C GLY A 38 18.026 19.561 -3.078 1.00 52.02 C ATOM 547 O GLY A 38 18.254 18.544 -3.731 1.00 65.45 O ATOM 0 H GLY A 38 17.325 21.445 -0.965 1.00 61.52 H new ATOM 0 HA2 GLY A 38 18.712 19.567 -1.050 1.00 71.31 H new ATOM 0 HA3 GLY A 38 17.335 18.522 -1.338 1.00 71.31 H new ATOM 551 N TRP A 39 17.979 20.770 -3.613 1.00 1.04 N ATOM 552 CA TRP A 39 18.075 20.983 -5.049 1.00 71.10 C ATOM 553 C TRP A 39 19.249 21.888 -5.402 1.00 53.52 C ATOM 554 O TRP A 39 19.758 22.627 -4.559 1.00 43.22 O ATOM 555 CB TRP A 39 16.784 21.624 -5.559 1.00 61.05 C ATOM 556 CG TRP A 39 16.458 22.920 -4.867 1.00 75.23 C ATOM 557 CD1 TRP A 39 15.729 23.065 -3.727 1.00 40.04 C ATOM 558 CD2 TRP A 39 16.859 24.246 -5.254 1.00 15.24 C ATOM 559 NE1 TRP A 39 15.641 24.392 -3.384 1.00 74.21 N ATOM 560 CE2 TRP A 39 16.326 25.137 -4.303 1.00 52.15 C ATOM 561 CE3 TRP A 39 17.609 24.765 -6.309 1.00 41.43 C ATOM 562 CZ2 TRP A 39 16.523 26.517 -4.374 1.00 4.21 C ATOM 563 CZ3 TRP A 39 17.806 26.134 -6.378 1.00 21.35 C ATOM 564 CH2 TRP A 39 17.263 26.996 -5.417 1.00 62.42 C ATOM 0 H TRP A 39 17.874 21.626 -3.069 1.00 1.04 H new ATOM 0 HA TRP A 39 18.232 20.013 -5.521 1.00 71.10 H new ATOM 0 HB2 TRP A 39 16.872 21.803 -6.631 1.00 61.05 H new ATOM 0 HB3 TRP A 39 15.958 20.926 -5.419 1.00 61.05 H new ATOM 0 HD1 TRP A 39 15.283 22.253 -3.172 1.00 40.04 H new ATOM 0 HE1 TRP A 39 15.144 24.762 -2.574 1.00 74.21 H new ATOM 0 HE3 TRP A 39 18.029 24.111 -7.059 1.00 41.43 H new ATOM 0 HZ2 TRP A 39 16.106 27.181 -3.632 1.00 4.21 H new ATOM 0 HZ3 TRP A 39 18.390 26.545 -7.189 1.00 21.35 H new ATOM 0 HH2 TRP A 39 17.433 28.059 -5.502 1.00 62.42 H new ATOM 575 N ARG A 40 19.662 21.827 -6.660 1.00 15.10 N ATOM 576 CA ARG A 40 20.640 22.752 -7.205 1.00 61.03 C ATOM 577 C ARG A 40 20.334 23.036 -8.671 1.00 54.24 C ATOM 578 O ARG A 40 20.206 22.113 -9.477 1.00 13.25 O ATOM 579 CB ARG A 40 22.062 22.201 -7.050 1.00 5.24 C ATOM 580 CG ARG A 40 22.737 22.630 -5.756 1.00 52.34 C ATOM 581 CD ARG A 40 22.957 24.133 -5.733 1.00 31.33 C ATOM 582 NE ARG A 40 23.461 24.614 -4.445 1.00 23.32 N ATOM 583 CZ ARG A 40 24.526 25.406 -4.313 1.00 30.25 C ATOM 584 NH1 ARG A 40 25.280 25.703 -5.365 1.00 71.53 N ATOM 585 NH2 ARG A 40 24.852 25.885 -3.120 1.00 14.54 N ATOM 0 H ARG A 40 19.327 21.134 -7.330 1.00 15.10 H new ATOM 0 HA ARG A 40 20.578 23.686 -6.646 1.00 61.03 H new ATOM 0 HB2 ARG A 40 22.028 21.112 -7.090 1.00 5.24 H new ATOM 0 HB3 ARG A 40 22.667 22.533 -7.894 1.00 5.24 H new ATOM 0 HG2 ARG A 40 22.123 22.335 -4.905 1.00 52.34 H new ATOM 0 HG3 ARG A 40 23.693 22.117 -5.652 1.00 52.34 H new ATOM 0 HD2 ARG A 40 23.663 24.404 -6.518 1.00 31.33 H new ATOM 0 HD3 ARG A 40 22.018 24.636 -5.961 1.00 31.33 H new ATOM 0 HE ARG A 40 22.969 24.326 -3.599 1.00 23.32 H new ATOM 0 HH11 ARG A 40 25.046 25.325 -6.283 1.00 71.53 H new ATOM 0 HH12 ARG A 40 26.093 26.310 -5.255 1.00 71.53 H new ATOM 0 HH21 ARG A 40 24.288 25.648 -2.304 1.00 14.54 H new ATOM 0 HH22 ARG A 40 25.666 26.491 -3.019 1.00 14.54 H new ATOM 599 N VAL A 41 20.187 24.311 -9.008 1.00 40.24 N ATOM 600 CA VAL A 41 19.897 24.711 -10.377 1.00 71.24 C ATOM 601 C VAL A 41 21.190 24.915 -11.159 1.00 31.12 C ATOM 602 O VAL A 41 22.061 25.683 -10.746 1.00 65.41 O ATOM 603 CB VAL A 41 19.060 26.012 -10.429 1.00 61.45 C ATOM 604 CG1 VAL A 41 18.900 26.498 -11.862 1.00 25.00 C ATOM 605 CG2 VAL A 41 17.692 25.808 -9.789 1.00 14.32 C ATOM 0 H VAL A 41 20.264 25.086 -8.350 1.00 40.24 H new ATOM 0 HA VAL A 41 19.315 23.908 -10.830 1.00 71.24 H new ATOM 0 HB VAL A 41 19.597 26.773 -9.862 1.00 61.45 H new ATOM 0 HG11 VAL A 41 18.308 27.413 -11.872 1.00 25.00 H new ATOM 0 HG12 VAL A 41 19.882 26.696 -12.291 1.00 25.00 H new ATOM 0 HG13 VAL A 41 18.395 25.733 -12.451 1.00 25.00 H new ATOM 0 HG21 VAL A 41 17.125 26.737 -9.839 1.00 14.32 H new ATOM 0 HG22 VAL A 41 17.154 25.025 -10.323 1.00 14.32 H new ATOM 0 HG23 VAL A 41 17.818 25.515 -8.747 1.00 14.32 H new ATOM 615 N VAL A 42 21.312 24.220 -12.280 1.00 40.32 N ATOM 616 CA VAL A 42 22.497 24.332 -13.119 1.00 63.24 C ATOM 617 C VAL A 42 22.285 25.362 -14.225 1.00 50.15 C ATOM 618 O VAL A 42 23.201 26.102 -14.588 1.00 15.22 O ATOM 619 CB VAL A 42 22.863 22.972 -13.755 1.00 42.14 C ATOM 620 CG1 VAL A 42 24.147 23.075 -14.566 1.00 23.52 C ATOM 621 CG2 VAL A 42 22.998 21.900 -12.682 1.00 52.31 C ATOM 0 H VAL A 42 20.606 23.573 -12.630 1.00 40.32 H new ATOM 0 HA VAL A 42 23.317 24.655 -12.477 1.00 63.24 H new ATOM 0 HB VAL A 42 22.057 22.689 -14.432 1.00 42.14 H new ATOM 0 HG11 VAL A 42 24.381 22.104 -15.002 1.00 23.52 H new ATOM 0 HG12 VAL A 42 24.017 23.808 -15.362 1.00 23.52 H new ATOM 0 HG13 VAL A 42 24.964 23.387 -13.916 1.00 23.52 H new ATOM 0 HG21 VAL A 42 23.256 20.949 -13.148 1.00 52.31 H new ATOM 0 HG22 VAL A 42 23.782 22.184 -11.980 1.00 52.31 H new ATOM 0 HG23 VAL A 42 22.053 21.798 -12.149 1.00 52.31 H new ATOM 631 N HIS A 43 21.067 25.417 -14.744 1.00 32.14 N ATOM 632 CA HIS A 43 20.758 26.288 -15.870 1.00 42.41 C ATOM 633 C HIS A 43 19.335 26.827 -15.746 1.00 1.25 C ATOM 634 O HIS A 43 18.442 26.126 -15.267 1.00 24.14 O ATOM 635 CB HIS A 43 20.939 25.512 -17.180 1.00 4.00 C ATOM 636 CG HIS A 43 20.712 26.324 -18.416 1.00 10.14 C ATOM 637 ND1 HIS A 43 19.633 26.135 -19.248 1.00 72.12 N ATOM 638 CD2 HIS A 43 21.447 27.313 -18.972 1.00 61.44 C ATOM 639 CE1 HIS A 43 19.712 26.976 -20.259 1.00 25.41 C ATOM 640 NE2 HIS A 43 20.802 27.702 -20.117 1.00 3.32 N ATOM 0 H HIS A 43 20.277 24.869 -14.404 1.00 32.14 H new ATOM 0 HA HIS A 43 21.440 27.139 -15.870 1.00 42.41 H new ATOM 0 HB2 HIS A 43 21.949 25.103 -17.209 1.00 4.00 H new ATOM 0 HB3 HIS A 43 20.252 24.666 -17.185 1.00 4.00 H new ATOM 0 HD2 HIS A 43 22.370 27.720 -18.586 1.00 61.44 H new ATOM 0 HE1 HIS A 43 19.002 27.057 -21.069 1.00 25.41 H new ATOM 0 HE2 HIS A 43 21.115 28.434 -20.755 1.00 3.32 H new ATOM 649 N GLY A 44 19.137 28.071 -16.171 1.00 64.42 N ATOM 650 CA GLY A 44 17.837 28.709 -16.044 1.00 40.31 C ATOM 651 C GLY A 44 16.855 28.290 -17.119 1.00 11.43 C ATOM 652 O GLY A 44 17.020 27.244 -17.753 1.00 14.32 O ATOM 0 H GLY A 44 19.856 28.651 -16.603 1.00 64.42 H new ATOM 0 HA2 GLY A 44 17.418 28.471 -15.066 1.00 40.31 H new ATOM 0 HA3 GLY A 44 17.966 29.791 -16.081 1.00 40.31 H new ATOM 656 N GLU A 45 15.852 29.131 -17.343 1.00 41.53 N ATOM 657 CA GLU A 45 14.782 28.831 -18.288 1.00 24.13 C ATOM 658 C GLU A 45 15.193 29.163 -19.706 1.00 75.21 C ATOM 659 O GLU A 45 15.194 30.315 -20.144 1.00 73.32 O ATOM 660 CB GLU A 45 13.488 29.560 -17.930 1.00 41.13 C ATOM 661 CG GLU A 45 13.697 30.676 -16.937 1.00 22.15 C ATOM 662 CD GLU A 45 14.513 31.835 -17.471 1.00 40.03 C ATOM 663 OE1 GLU A 45 13.968 32.663 -18.223 1.00 54.25 O ATOM 664 OE2 GLU A 45 15.713 31.918 -17.118 1.00 61.15 O ATOM 0 H GLU A 45 15.757 30.034 -16.878 1.00 41.53 H new ATOM 0 HA GLU A 45 14.594 27.759 -18.223 1.00 24.13 H new ATOM 0 HB2 GLU A 45 13.044 29.967 -18.838 1.00 41.13 H new ATOM 0 HB3 GLU A 45 12.776 28.844 -17.520 1.00 41.13 H new ATOM 0 HG2 GLU A 45 12.724 31.048 -16.615 1.00 22.15 H new ATOM 0 HG3 GLU A 45 14.192 30.274 -16.053 1.00 22.15 H new ATOM 671 N ALA A 46 15.581 28.130 -20.386 1.00 42.34 N ATOM 672 CA ALA A 46 15.890 28.185 -21.801 1.00 4.43 C ATOM 673 C ALA A 46 15.453 26.887 -22.448 1.00 3.13 C ATOM 674 O ALA A 46 15.184 25.923 -21.736 1.00 72.05 O ATOM 675 CB ALA A 46 17.371 28.442 -22.032 1.00 74.23 C ATOM 0 H ALA A 46 15.697 27.203 -19.976 1.00 42.34 H new ATOM 0 HA ALA A 46 15.350 29.015 -22.255 1.00 4.43 H new ATOM 0 HB1 ALA A 46 17.571 28.478 -23.103 1.00 74.23 H new ATOM 0 HB2 ALA A 46 17.650 29.393 -21.579 1.00 74.23 H new ATOM 0 HB3 ALA A 46 17.954 27.640 -21.580 1.00 74.23 H new ATOM 681 N SER A 47 15.399 26.879 -23.780 1.00 52.43 N ATOM 682 CA SER A 47 14.858 25.768 -24.569 1.00 21.43 C ATOM 683 C SER A 47 15.059 24.399 -23.913 1.00 15.04 C ATOM 684 O SER A 47 16.175 24.024 -23.532 1.00 74.34 O ATOM 685 CB SER A 47 15.499 25.785 -25.952 1.00 75.44 C ATOM 686 OG SER A 47 15.333 27.055 -26.563 1.00 33.40 O ATOM 0 H SER A 47 15.734 27.655 -24.351 1.00 52.43 H new ATOM 0 HA SER A 47 13.780 25.914 -24.638 1.00 21.43 H new ATOM 0 HB2 SER A 47 16.560 25.551 -25.870 1.00 75.44 H new ATOM 0 HB3 SER A 47 15.050 25.013 -26.577 1.00 75.44 H new ATOM 0 HG SER A 47 15.752 27.049 -27.449 1.00 33.40 H new ATOM 692 N ARG A 48 13.958 23.661 -23.805 1.00 24.40 N ATOM 693 CA ARG A 48 13.942 22.356 -23.158 1.00 63.42 C ATOM 694 C ARG A 48 14.961 21.423 -23.802 1.00 12.32 C ATOM 695 O ARG A 48 15.754 20.785 -23.112 1.00 12.12 O ATOM 696 CB ARG A 48 12.539 21.739 -23.256 1.00 31.24 C ATOM 697 CG ARG A 48 12.374 20.431 -22.493 1.00 63.13 C ATOM 698 CD ARG A 48 12.190 20.671 -21.002 1.00 15.30 C ATOM 699 NE ARG A 48 12.036 19.419 -20.259 1.00 30.40 N ATOM 700 CZ ARG A 48 11.044 19.167 -19.401 1.00 64.14 C ATOM 701 NH1 ARG A 48 10.056 20.037 -19.237 1.00 2.12 N ATOM 702 NH2 ARG A 48 11.030 18.028 -18.720 1.00 42.11 N ATOM 0 H ARG A 48 13.050 23.954 -24.165 1.00 24.40 H new ATOM 0 HA ARG A 48 14.206 22.489 -22.109 1.00 63.42 H new ATOM 0 HB2 ARG A 48 11.811 22.459 -22.881 1.00 31.24 H new ATOM 0 HB3 ARG A 48 12.304 21.566 -24.306 1.00 31.24 H new ATOM 0 HG2 ARG A 48 11.514 19.888 -22.883 1.00 63.13 H new ATOM 0 HG3 ARG A 48 13.249 19.802 -22.655 1.00 63.13 H new ATOM 0 HD2 ARG A 48 13.049 21.219 -20.614 1.00 15.30 H new ATOM 0 HD3 ARG A 48 11.313 21.298 -20.841 1.00 15.30 H new ATOM 0 HE ARG A 48 12.734 18.690 -20.407 1.00 30.40 H new ATOM 0 HH11 ARG A 48 10.049 20.907 -19.769 1.00 2.12 H new ATOM 0 HH12 ARG A 48 9.303 19.835 -18.579 1.00 2.12 H new ATOM 0 HH21 ARG A 48 11.777 17.346 -18.852 1.00 42.11 H new ATOM 0 HH22 ARG A 48 10.273 17.835 -18.065 1.00 42.11 H new ATOM 716 N ALA A 49 14.944 21.369 -25.129 1.00 71.21 N ATOM 717 CA ALA A 49 15.850 20.508 -25.880 1.00 23.33 C ATOM 718 C ALA A 49 17.304 20.847 -25.578 1.00 12.42 C ATOM 719 O ALA A 49 18.131 19.953 -25.397 1.00 4.23 O ATOM 720 CB ALA A 49 15.574 20.629 -27.372 1.00 24.31 C ATOM 0 H ALA A 49 14.308 21.915 -25.710 1.00 71.21 H new ATOM 0 HA ALA A 49 15.675 19.477 -25.572 1.00 23.33 H new ATOM 0 HB1 ALA A 49 16.257 19.981 -27.922 1.00 24.31 H new ATOM 0 HB2 ALA A 49 14.546 20.330 -27.577 1.00 24.31 H new ATOM 0 HB3 ALA A 49 15.721 21.662 -27.687 1.00 24.31 H new ATOM 726 N ALA A 50 17.595 22.139 -25.503 1.00 1.42 N ATOM 727 CA ALA A 50 18.945 22.611 -25.222 1.00 72.11 C ATOM 728 C ALA A 50 19.392 22.195 -23.825 1.00 72.52 C ATOM 729 O ALA A 50 20.518 21.741 -23.638 1.00 11.34 O ATOM 730 CB ALA A 50 19.020 24.124 -25.382 1.00 20.13 C ATOM 0 H ALA A 50 16.910 22.883 -25.634 1.00 1.42 H new ATOM 0 HA ALA A 50 19.623 22.150 -25.940 1.00 72.11 H new ATOM 0 HB1 ALA A 50 20.034 24.463 -25.169 1.00 20.13 H new ATOM 0 HB2 ALA A 50 18.754 24.395 -26.404 1.00 20.13 H new ATOM 0 HB3 ALA A 50 18.326 24.598 -24.688 1.00 20.13 H new ATOM 736 N CYS A 51 18.499 22.344 -22.847 1.00 34.11 N ATOM 737 CA CYS A 51 18.810 21.971 -21.469 1.00 53.12 C ATOM 738 C CYS A 51 19.103 20.474 -21.360 1.00 24.13 C ATOM 739 O CYS A 51 20.135 20.075 -20.806 1.00 22.31 O ATOM 740 CB CYS A 51 17.664 22.359 -20.528 1.00 2.53 C ATOM 741 SG CYS A 51 17.326 24.134 -20.475 1.00 11.35 S ATOM 0 H CYS A 51 17.560 22.718 -22.983 1.00 34.11 H new ATOM 0 HA CYS A 51 19.704 22.518 -21.169 1.00 53.12 H new ATOM 0 HB2 CYS A 51 16.759 21.836 -20.839 1.00 2.53 H new ATOM 0 HB3 CYS A 51 17.901 22.014 -19.522 1.00 2.53 H new ATOM 0 HG CYS A 51 18.346 24.755 -19.960 1.00 11.35 H new ATOM 747 N LEU A 52 18.200 19.655 -21.894 1.00 14.24 N ATOM 748 CA LEU A 52 18.388 18.206 -21.903 1.00 14.11 C ATOM 749 C LEU A 52 19.681 17.822 -22.609 1.00 14.41 C ATOM 750 O LEU A 52 20.457 17.018 -22.097 1.00 13.15 O ATOM 751 CB LEU A 52 17.202 17.497 -22.573 1.00 54.05 C ATOM 752 CG LEU A 52 16.012 17.180 -21.658 1.00 21.41 C ATOM 753 CD1 LEU A 52 16.455 16.333 -20.478 1.00 71.20 C ATOM 754 CD2 LEU A 52 15.345 18.452 -21.170 1.00 63.03 C ATOM 0 H LEU A 52 17.331 19.970 -22.326 1.00 14.24 H new ATOM 0 HA LEU A 52 18.448 17.883 -20.864 1.00 14.11 H new ATOM 0 HB2 LEU A 52 16.848 18.119 -23.396 1.00 54.05 H new ATOM 0 HB3 LEU A 52 17.560 16.564 -23.009 1.00 54.05 H new ATOM 0 HG LEU A 52 15.284 16.615 -22.240 1.00 21.41 H new ATOM 0 HD11 LEU A 52 15.597 16.119 -19.841 1.00 71.20 H new ATOM 0 HD12 LEU A 52 16.880 15.397 -20.841 1.00 71.20 H new ATOM 0 HD13 LEU A 52 17.207 16.874 -19.904 1.00 71.20 H new ATOM 0 HD21 LEU A 52 14.505 18.197 -20.524 1.00 63.03 H new ATOM 0 HD22 LEU A 52 16.065 19.049 -20.611 1.00 63.03 H new ATOM 0 HD23 LEU A 52 14.985 19.025 -22.025 1.00 63.03 H new ATOM 766 N ASP A 53 19.913 18.404 -23.778 1.00 61.53 N ATOM 767 CA ASP A 53 21.117 18.109 -24.545 1.00 54.43 C ATOM 768 C ASP A 53 22.369 18.455 -23.747 1.00 63.52 C ATOM 769 O ASP A 53 23.288 17.642 -23.639 1.00 62.44 O ATOM 770 CB ASP A 53 21.110 18.866 -25.874 1.00 40.30 C ATOM 771 CG ASP A 53 22.300 18.515 -26.746 1.00 11.42 C ATOM 772 OD1 ASP A 53 22.448 17.327 -27.113 1.00 1.13 O ATOM 773 OD2 ASP A 53 23.084 19.426 -27.086 1.00 63.05 O ATOM 0 H ASP A 53 19.287 19.080 -24.215 1.00 61.53 H new ATOM 0 HA ASP A 53 21.128 17.039 -24.754 1.00 54.43 H new ATOM 0 HB2 ASP A 53 20.189 18.641 -26.412 1.00 40.30 H new ATOM 0 HB3 ASP A 53 21.110 19.938 -25.678 1.00 40.30 H new ATOM 778 N TYR A 54 22.384 19.650 -23.164 1.00 62.01 N ATOM 779 CA TYR A 54 23.530 20.112 -22.387 1.00 33.33 C ATOM 780 C TYR A 54 23.842 19.163 -21.232 1.00 54.33 C ATOM 781 O TYR A 54 24.981 18.705 -21.085 1.00 52.04 O ATOM 782 CB TYR A 54 23.280 21.527 -21.845 1.00 21.41 C ATOM 783 CG TYR A 54 24.332 21.990 -20.858 1.00 53.34 C ATOM 784 CD1 TYR A 54 25.560 22.468 -21.295 1.00 31.52 C ATOM 785 CD2 TYR A 54 24.102 21.932 -19.487 1.00 62.33 C ATOM 786 CE1 TYR A 54 26.531 22.868 -20.396 1.00 53.11 C ATOM 787 CE2 TYR A 54 25.065 22.335 -18.584 1.00 32.53 C ATOM 788 CZ TYR A 54 26.277 22.801 -19.043 1.00 2.30 C ATOM 789 OH TYR A 54 27.242 23.187 -18.143 1.00 25.04 O ATOM 0 H TYR A 54 21.614 20.317 -23.215 1.00 62.01 H new ATOM 0 HA TYR A 54 24.391 20.131 -23.055 1.00 33.33 H new ATOM 0 HB2 TYR A 54 23.244 22.226 -22.680 1.00 21.41 H new ATOM 0 HB3 TYR A 54 22.303 21.556 -21.363 1.00 21.41 H new ATOM 0 HD1 TYR A 54 25.760 22.528 -22.355 1.00 31.52 H new ATOM 0 HD2 TYR A 54 23.154 21.565 -19.123 1.00 62.33 H new ATOM 0 HE1 TYR A 54 27.484 23.231 -20.752 1.00 53.11 H new ATOM 0 HE2 TYR A 54 24.869 22.285 -17.523 1.00 32.53 H new ATOM 0 HH TYR A 54 26.901 23.078 -17.231 1.00 25.04 H new ATOM 799 N VAL A 55 22.833 18.845 -20.429 1.00 13.21 N ATOM 800 CA VAL A 55 23.058 18.035 -19.236 1.00 73.54 C ATOM 801 C VAL A 55 23.434 16.601 -19.593 1.00 63.52 C ATOM 802 O VAL A 55 24.283 16.000 -18.937 1.00 1.14 O ATOM 803 CB VAL A 55 21.845 18.038 -18.272 1.00 74.32 C ATOM 804 CG1 VAL A 55 21.583 19.444 -17.756 1.00 11.35 C ATOM 805 CG2 VAL A 55 20.596 17.478 -18.937 1.00 3.21 C ATOM 0 H VAL A 55 21.865 19.130 -20.578 1.00 13.21 H new ATOM 0 HA VAL A 55 23.895 18.500 -18.715 1.00 73.54 H new ATOM 0 HB VAL A 55 22.091 17.390 -17.431 1.00 74.32 H new ATOM 0 HG11 VAL A 55 20.728 19.430 -17.080 1.00 11.35 H new ATOM 0 HG12 VAL A 55 22.462 19.805 -17.222 1.00 11.35 H new ATOM 0 HG13 VAL A 55 21.371 20.106 -18.596 1.00 11.35 H new ATOM 0 HG21 VAL A 55 19.767 17.497 -18.229 1.00 3.21 H new ATOM 0 HG22 VAL A 55 20.344 18.084 -19.807 1.00 3.21 H new ATOM 0 HG23 VAL A 55 20.781 16.451 -19.252 1.00 3.21 H new ATOM 815 N GLU A 56 22.815 16.050 -20.632 1.00 10.40 N ATOM 816 CA GLU A 56 23.099 14.681 -21.031 1.00 61.52 C ATOM 817 C GLU A 56 24.473 14.560 -21.695 1.00 34.54 C ATOM 818 O GLU A 56 25.122 13.517 -21.594 1.00 73.34 O ATOM 819 CB GLU A 56 21.994 14.136 -21.935 1.00 74.35 C ATOM 820 CG GLU A 56 20.639 14.096 -21.239 1.00 71.41 C ATOM 821 CD GLU A 56 19.588 13.332 -22.012 1.00 3.14 C ATOM 822 OE1 GLU A 56 19.395 13.616 -23.211 1.00 13.14 O ATOM 823 OE2 GLU A 56 18.933 12.454 -21.410 1.00 12.33 O ATOM 0 H GLU A 56 22.120 16.527 -21.207 1.00 10.40 H new ATOM 0 HA GLU A 56 23.124 14.072 -20.127 1.00 61.52 H new ATOM 0 HB2 GLU A 56 21.922 14.755 -22.829 1.00 74.35 H new ATOM 0 HB3 GLU A 56 22.260 13.131 -22.264 1.00 74.35 H new ATOM 0 HG2 GLU A 56 20.758 13.642 -20.255 1.00 71.41 H new ATOM 0 HG3 GLU A 56 20.291 15.116 -21.079 1.00 71.41 H new ATOM 830 N LYS A 57 24.924 15.623 -22.361 1.00 70.11 N ATOM 831 CA LYS A 57 26.259 15.633 -22.956 1.00 60.22 C ATOM 832 C LYS A 57 27.334 15.768 -21.885 1.00 10.13 C ATOM 833 O LYS A 57 28.393 15.153 -21.983 1.00 34.22 O ATOM 834 CB LYS A 57 26.414 16.769 -23.963 1.00 64.25 C ATOM 835 CG LYS A 57 25.653 16.565 -25.258 1.00 75.40 C ATOM 836 CD LYS A 57 26.005 17.639 -26.270 1.00 11.15 C ATOM 837 CE LYS A 57 27.142 17.216 -27.195 1.00 5.52 C ATOM 838 NZ LYS A 57 28.329 16.688 -26.466 1.00 33.13 N ATOM 0 H LYS A 57 24.390 16.481 -22.501 1.00 70.11 H new ATOM 0 HA LYS A 57 26.381 14.682 -23.474 1.00 60.22 H new ATOM 0 HB2 LYS A 57 26.078 17.697 -23.500 1.00 64.25 H new ATOM 0 HB3 LYS A 57 27.472 16.893 -24.193 1.00 64.25 H new ATOM 0 HG2 LYS A 57 25.885 15.583 -25.669 1.00 75.40 H new ATOM 0 HG3 LYS A 57 24.581 16.583 -25.061 1.00 75.40 H new ATOM 0 HD2 LYS A 57 25.124 17.875 -26.866 1.00 11.15 H new ATOM 0 HD3 LYS A 57 26.288 18.551 -25.744 1.00 11.15 H new ATOM 0 HE2 LYS A 57 26.777 16.453 -27.882 1.00 5.52 H new ATOM 0 HE3 LYS A 57 27.446 18.070 -27.800 1.00 5.52 H new ATOM 0 HZ1 LYS A 57 29.096 16.498 -27.143 1.00 33.13 H new ATOM 0 HZ2 LYS A 57 28.649 17.390 -25.769 1.00 33.13 H new ATOM 0 HZ3 LYS A 57 28.072 15.807 -25.977 1.00 33.13 H new