USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=5 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 HE2:sc= -1.29 K(o=-0.73,f=-1.4!) USER MOD Set 1.2: A 51 CYS SG : rot 110:sc= 0.556 USER MOD Set 2.1: A 25 GLN : amide:sc= -0.123 K(o=-0.44,f=-9!) USER MOD Set 2.2: A 26 HIS : no HD1:sc= -0.313 K(o=-0.44,f=-6.8!) USER MOD Single : A 21 ASN : amide:sc= -1.91! C(o=-1.9!,f=-6.3!) USER MOD Single : A 27 SER OG : rot 83:sc= 1.18 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 15 7.796 27.507 -18.357 1.00 10.03 N ATOM 187 CA ALA A 15 9.242 27.569 -18.161 1.00 40.42 C ATOM 188 C ALA A 15 9.757 26.342 -17.415 1.00 10.11 C ATOM 189 O ALA A 15 8.981 25.571 -16.849 1.00 53.33 O ATOM 190 CB ALA A 15 9.622 28.846 -17.420 1.00 42.14 C ATOM 0 HA ALA A 15 9.713 27.580 -19.144 1.00 40.42 H new ATOM 0 HB1 ALA A 15 10.703 28.878 -17.281 1.00 42.14 H new ATOM 0 HB2 ALA A 15 9.305 29.712 -18.001 1.00 42.14 H new ATOM 0 HB3 ALA A 15 9.131 28.862 -16.447 1.00 42.14 H new ATOM 196 N PHE A 16 11.069 26.174 -17.414 1.00 2.14 N ATOM 197 CA PHE A 16 11.708 25.005 -16.824 1.00 60.34 C ATOM 198 C PHE A 16 13.135 25.342 -16.408 1.00 23.33 C ATOM 199 O PHE A 16 13.796 26.162 -17.043 1.00 2.33 O ATOM 200 CB PHE A 16 11.708 23.845 -17.830 1.00 41.43 C ATOM 201 CG PHE A 16 11.791 24.312 -19.250 1.00 42.52 C ATOM 202 CD1 PHE A 16 12.962 24.851 -19.740 1.00 52.44 C ATOM 203 CD2 PHE A 16 10.690 24.229 -20.086 1.00 61.53 C ATOM 204 CE1 PHE A 16 13.034 25.305 -21.031 1.00 24.33 C ATOM 205 CE2 PHE A 16 10.760 24.680 -21.387 1.00 23.23 C ATOM 206 CZ PHE A 16 11.934 25.220 -21.860 1.00 4.31 C ATOM 0 H PHE A 16 11.723 26.843 -17.821 1.00 2.14 H new ATOM 0 HA PHE A 16 11.148 24.704 -15.939 1.00 60.34 H new ATOM 0 HB2 PHE A 16 12.550 23.186 -17.619 1.00 41.43 H new ATOM 0 HB3 PHE A 16 10.801 23.255 -17.698 1.00 41.43 H new ATOM 0 HD1 PHE A 16 13.830 24.916 -19.101 1.00 52.44 H new ATOM 0 HD2 PHE A 16 9.768 23.807 -19.715 1.00 61.53 H new ATOM 0 HE1 PHE A 16 13.955 25.731 -21.401 1.00 24.33 H new ATOM 0 HE2 PHE A 16 9.897 24.610 -22.032 1.00 23.23 H new ATOM 0 HZ PHE A 16 11.994 25.576 -22.878 1.00 4.31 H new ATOM 216 N PHE A 17 13.591 24.726 -15.333 1.00 3.34 N ATOM 217 CA PHE A 17 14.952 24.916 -14.852 1.00 51.42 C ATOM 218 C PHE A 17 15.693 23.587 -14.825 1.00 72.30 C ATOM 219 O PHE A 17 15.075 22.523 -14.786 1.00 3.33 O ATOM 220 CB PHE A 17 14.951 25.513 -13.437 1.00 31.34 C ATOM 221 CG PHE A 17 15.054 27.012 -13.375 1.00 30.40 C ATOM 222 CD1 PHE A 17 14.215 27.819 -14.120 1.00 64.43 C ATOM 223 CD2 PHE A 17 15.996 27.611 -12.554 1.00 72.20 C ATOM 224 CE1 PHE A 17 14.309 29.194 -14.049 1.00 12.45 C ATOM 225 CE2 PHE A 17 16.094 28.986 -12.475 1.00 73.11 C ATOM 226 CZ PHE A 17 15.250 29.779 -13.225 1.00 52.41 C ATOM 0 H PHE A 17 13.034 24.083 -14.770 1.00 3.34 H new ATOM 0 HA PHE A 17 15.454 25.604 -15.533 1.00 51.42 H new ATOM 0 HB2 PHE A 17 14.035 25.206 -12.931 1.00 31.34 H new ATOM 0 HB3 PHE A 17 15.783 25.084 -12.878 1.00 31.34 H new ATOM 0 HD1 PHE A 17 13.476 27.368 -14.766 1.00 64.43 H new ATOM 0 HD2 PHE A 17 16.662 26.995 -11.968 1.00 72.20 H new ATOM 0 HE1 PHE A 17 13.647 29.812 -14.637 1.00 12.45 H new ATOM 0 HE2 PHE A 17 16.830 29.440 -11.828 1.00 73.11 H new ATOM 0 HZ PHE A 17 15.325 30.855 -13.168 1.00 52.41 H new ATOM 236 N VAL A 18 17.013 23.651 -14.848 1.00 4.01 N ATOM 237 CA VAL A 18 17.829 22.464 -14.670 1.00 72.22 C ATOM 238 C VAL A 18 18.127 22.292 -13.188 1.00 33.02 C ATOM 239 O VAL A 18 19.018 22.949 -12.639 1.00 72.11 O ATOM 240 CB VAL A 18 19.151 22.543 -15.461 1.00 32.12 C ATOM 241 CG1 VAL A 18 19.984 21.287 -15.244 1.00 55.43 C ATOM 242 CG2 VAL A 18 18.874 22.756 -16.942 1.00 12.33 C ATOM 0 H VAL A 18 17.542 24.512 -14.988 1.00 4.01 H new ATOM 0 HA VAL A 18 17.274 21.608 -15.053 1.00 72.22 H new ATOM 0 HB VAL A 18 19.721 23.396 -15.093 1.00 32.12 H new ATOM 0 HG11 VAL A 18 20.912 21.363 -15.811 1.00 55.43 H new ATOM 0 HG12 VAL A 18 20.214 21.182 -14.184 1.00 55.43 H new ATOM 0 HG13 VAL A 18 19.423 20.416 -15.582 1.00 55.43 H new ATOM 0 HG21 VAL A 18 19.818 22.809 -17.485 1.00 12.33 H new ATOM 0 HG22 VAL A 18 18.282 21.925 -17.325 1.00 12.33 H new ATOM 0 HG23 VAL A 18 18.324 23.687 -17.079 1.00 12.33 H new ATOM 252 N LEU A 19 17.362 21.426 -12.547 1.00 51.11 N ATOM 253 CA LEU A 19 17.424 21.273 -11.106 1.00 23.23 C ATOM 254 C LEU A 19 17.966 19.904 -10.740 1.00 33.24 C ATOM 255 O LEU A 19 17.484 18.885 -11.229 1.00 54.22 O ATOM 256 CB LEU A 19 16.028 21.453 -10.503 1.00 53.14 C ATOM 257 CG LEU A 19 15.982 21.547 -8.978 1.00 54.41 C ATOM 258 CD1 LEU A 19 16.644 22.829 -8.502 1.00 73.41 C ATOM 259 CD2 LEU A 19 14.549 21.464 -8.478 1.00 25.42 C ATOM 0 H LEU A 19 16.687 20.815 -13.006 1.00 51.11 H new ATOM 0 HA LEU A 19 18.093 22.034 -10.704 1.00 23.23 H new ATOM 0 HB2 LEU A 19 15.584 22.357 -10.920 1.00 53.14 H new ATOM 0 HB3 LEU A 19 15.404 20.617 -10.818 1.00 53.14 H new ATOM 0 HG LEU A 19 16.535 20.703 -8.566 1.00 54.41 H new ATOM 0 HD11 LEU A 19 16.601 22.878 -7.414 1.00 73.41 H new ATOM 0 HD12 LEU A 19 17.685 22.843 -8.825 1.00 73.41 H new ATOM 0 HD13 LEU A 19 16.121 23.687 -8.925 1.00 73.41 H new ATOM 0 HD21 LEU A 19 14.539 21.533 -7.390 1.00 25.42 H new ATOM 0 HD22 LEU A 19 13.969 22.285 -8.899 1.00 25.42 H new ATOM 0 HD23 LEU A 19 14.111 20.515 -8.786 1.00 25.42 H new ATOM 271 N VAL A 20 18.975 19.886 -9.887 1.00 54.31 N ATOM 272 CA VAL A 20 19.535 18.640 -9.399 1.00 1.04 C ATOM 273 C VAL A 20 19.611 18.673 -7.880 1.00 52.45 C ATOM 274 O VAL A 20 20.099 19.640 -7.304 1.00 22.12 O ATOM 275 CB VAL A 20 20.950 18.389 -9.974 1.00 31.22 C ATOM 276 CG1 VAL A 20 21.486 17.042 -9.513 1.00 65.21 C ATOM 277 CG2 VAL A 20 20.940 18.469 -11.494 1.00 44.44 C ATOM 0 H VAL A 20 19.424 20.724 -9.517 1.00 54.31 H new ATOM 0 HA VAL A 20 18.883 17.830 -9.727 1.00 1.04 H new ATOM 0 HB VAL A 20 21.611 19.169 -9.597 1.00 31.22 H new ATOM 0 HG11 VAL A 20 22.482 16.885 -9.928 1.00 65.21 H new ATOM 0 HG12 VAL A 20 21.540 17.025 -8.424 1.00 65.21 H new ATOM 0 HG13 VAL A 20 20.821 16.249 -9.856 1.00 65.21 H new ATOM 0 HG21 VAL A 20 21.946 18.289 -11.874 1.00 44.44 H new ATOM 0 HG22 VAL A 20 20.261 17.716 -11.894 1.00 44.44 H new ATOM 0 HG23 VAL A 20 20.606 19.459 -11.804 1.00 44.44 H new ATOM 287 N ASN A 21 19.117 17.635 -7.230 1.00 13.51 N ATOM 288 CA ASN A 21 19.212 17.554 -5.780 1.00 61.42 C ATOM 289 C ASN A 21 20.285 16.545 -5.395 1.00 15.32 C ATOM 290 O ASN A 21 20.829 15.853 -6.256 1.00 60.15 O ATOM 291 CB ASN A 21 17.861 17.204 -5.132 1.00 40.23 C ATOM 292 CG ASN A 21 17.386 15.794 -5.421 1.00 14.14 C ATOM 293 OD1 ASN A 21 17.733 14.854 -4.706 1.00 1.33 O ATOM 294 ND2 ASN A 21 16.561 15.643 -6.443 1.00 30.15 N ATOM 0 H ASN A 21 18.651 16.844 -7.675 1.00 13.51 H new ATOM 0 HA ASN A 21 19.493 18.537 -5.401 1.00 61.42 H new ATOM 0 HB2 ASN A 21 17.942 17.335 -4.053 1.00 40.23 H new ATOM 0 HB3 ASN A 21 17.108 17.909 -5.483 1.00 40.23 H new ATOM 0 HD21 ASN A 21 16.187 14.720 -6.664 1.00 30.15 H new ATOM 0 HD22 ASN A 21 16.299 16.449 -7.010 1.00 30.15 H new ATOM 301 N ASP A 22 20.585 16.464 -4.107 1.00 31.34 N ATOM 302 CA ASP A 22 21.699 15.647 -3.624 1.00 71.21 C ATOM 303 C ASP A 22 21.488 14.155 -3.917 1.00 5.13 C ATOM 304 O ASP A 22 22.451 13.395 -4.027 1.00 75.41 O ATOM 305 CB ASP A 22 21.890 15.876 -2.124 1.00 63.32 C ATOM 306 CG ASP A 22 23.132 15.206 -1.565 1.00 13.22 C ATOM 307 OD1 ASP A 22 24.251 15.526 -2.021 1.00 22.11 O ATOM 308 OD2 ASP A 22 22.996 14.371 -0.646 1.00 4.44 O ATOM 0 H ASP A 22 20.074 16.954 -3.373 1.00 31.34 H new ATOM 0 HA ASP A 22 22.598 15.954 -4.158 1.00 71.21 H new ATOM 0 HB2 ASP A 22 21.947 16.947 -1.932 1.00 63.32 H new ATOM 0 HB3 ASP A 22 21.015 15.503 -1.593 1.00 63.32 H new ATOM 313 N GLU A 23 20.232 13.749 -4.065 1.00 75.54 N ATOM 314 CA GLU A 23 19.898 12.352 -4.343 1.00 32.45 C ATOM 315 C GLU A 23 19.566 12.133 -5.819 1.00 53.52 C ATOM 316 O GLU A 23 19.083 11.065 -6.202 1.00 4.33 O ATOM 317 CB GLU A 23 18.709 11.917 -3.483 1.00 55.34 C ATOM 318 CG GLU A 23 19.047 11.769 -2.010 1.00 3.05 C ATOM 319 CD GLU A 23 20.008 10.628 -1.750 1.00 72.14 C ATOM 320 OE1 GLU A 23 21.234 10.858 -1.782 1.00 41.22 O ATOM 321 OE2 GLU A 23 19.541 9.497 -1.506 1.00 42.25 O ATOM 0 H GLU A 23 19.424 14.368 -3.997 1.00 75.54 H new ATOM 0 HA GLU A 23 20.773 11.749 -4.099 1.00 32.45 H new ATOM 0 HB2 GLU A 23 17.906 12.646 -3.592 1.00 55.34 H new ATOM 0 HB3 GLU A 23 18.329 10.967 -3.857 1.00 55.34 H new ATOM 0 HG2 GLU A 23 19.484 12.699 -1.645 1.00 3.05 H new ATOM 0 HG3 GLU A 23 18.130 11.604 -1.444 1.00 3.05 H new ATOM 328 N ASP A 24 19.834 13.131 -6.646 1.00 13.53 N ATOM 329 CA ASP A 24 19.500 13.051 -8.063 1.00 20.35 C ATOM 330 C ASP A 24 20.770 13.085 -8.906 1.00 53.33 C ATOM 331 O ASP A 24 21.878 13.047 -8.366 1.00 63.23 O ATOM 332 CB ASP A 24 18.568 14.202 -8.453 1.00 43.45 C ATOM 333 CG ASP A 24 17.796 13.926 -9.727 1.00 72.21 C ATOM 334 OD1 ASP A 24 16.794 13.186 -9.664 1.00 61.12 O ATOM 335 OD2 ASP A 24 18.185 14.449 -10.790 1.00 52.14 O ATOM 0 H ASP A 24 20.280 14.004 -6.364 1.00 13.53 H new ATOM 0 HA ASP A 24 18.984 12.109 -8.250 1.00 20.35 H new ATOM 0 HB2 ASP A 24 17.865 14.386 -7.640 1.00 43.45 H new ATOM 0 HB3 ASP A 24 19.155 15.112 -8.579 1.00 43.45 H new ATOM 340 N GLN A 25 20.611 13.136 -10.223 1.00 74.12 N ATOM 341 CA GLN A 25 21.745 13.187 -11.132 1.00 5.14 C ATOM 342 C GLN A 25 21.585 14.330 -12.136 1.00 61.33 C ATOM 343 O GLN A 25 22.506 15.123 -12.331 1.00 2.43 O ATOM 344 CB GLN A 25 21.955 11.840 -11.842 1.00 50.45 C ATOM 345 CG GLN A 25 20.790 10.860 -11.714 1.00 62.10 C ATOM 346 CD GLN A 25 19.877 10.850 -12.923 1.00 4.10 C ATOM 347 OE1 GLN A 25 19.717 11.858 -13.603 1.00 73.34 O ATOM 348 NE2 GLN A 25 19.277 9.703 -13.197 1.00 42.45 N ATOM 0 H GLN A 25 19.702 13.143 -10.685 1.00 74.12 H new ATOM 0 HA GLN A 25 22.640 13.384 -10.542 1.00 5.14 H new ATOM 0 HB2 GLN A 25 22.139 12.028 -12.900 1.00 50.45 H new ATOM 0 HB3 GLN A 25 22.853 11.370 -11.441 1.00 50.45 H new ATOM 0 HG2 GLN A 25 21.185 9.856 -11.558 1.00 62.10 H new ATOM 0 HG3 GLN A 25 20.206 11.114 -10.829 1.00 62.10 H new ATOM 0 HE21 GLN A 25 19.439 8.889 -12.604 1.00 42.45 H new ATOM 0 HE22 GLN A 25 18.653 9.633 -14.001 1.00 42.45 H new ATOM 357 N HIS A 26 20.422 14.405 -12.781 1.00 20.14 N ATOM 358 CA HIS A 26 20.089 15.534 -13.645 1.00 44.33 C ATOM 359 C HIS A 26 18.594 15.529 -13.956 1.00 25.54 C ATOM 360 O HIS A 26 18.049 14.520 -14.405 1.00 2.13 O ATOM 361 CB HIS A 26 20.925 15.518 -14.943 1.00 1.43 C ATOM 362 CG HIS A 26 20.580 14.429 -15.919 1.00 15.33 C ATOM 363 ND1 HIS A 26 20.934 13.110 -15.746 1.00 25.13 N ATOM 364 CD2 HIS A 26 19.922 14.485 -17.098 1.00 31.34 C ATOM 365 CE1 HIS A 26 20.511 12.405 -16.780 1.00 13.51 C ATOM 366 NE2 HIS A 26 19.893 13.216 -17.616 1.00 71.22 N ATOM 0 H HIS A 26 19.693 13.694 -12.721 1.00 20.14 H new ATOM 0 HA HIS A 26 20.334 16.455 -13.115 1.00 44.33 H new ATOM 0 HB2 HIS A 26 20.808 16.480 -15.442 1.00 1.43 H new ATOM 0 HB3 HIS A 26 21.978 15.423 -14.676 1.00 1.43 H new ATOM 0 HD2 HIS A 26 19.496 15.369 -17.550 1.00 31.34 H new ATOM 0 HE1 HIS A 26 20.648 11.343 -16.918 1.00 13.51 H new ATOM 0 HE2 HIS A 26 19.465 12.944 -18.501 1.00 71.22 H new ATOM 375 N SER A 27 17.938 16.656 -13.725 1.00 70.05 N ATOM 376 CA SER A 27 16.499 16.743 -13.913 1.00 44.25 C ATOM 377 C SER A 27 16.073 18.114 -14.431 1.00 53.24 C ATOM 378 O SER A 27 16.667 19.141 -14.096 1.00 54.43 O ATOM 379 CB SER A 27 15.777 16.441 -12.597 1.00 40.02 C ATOM 380 OG SER A 27 15.947 15.085 -12.218 1.00 42.35 O ATOM 0 H SER A 27 18.378 17.520 -13.408 1.00 70.05 H new ATOM 0 HA SER A 27 16.223 16.002 -14.663 1.00 44.25 H new ATOM 0 HB2 SER A 27 16.161 17.092 -11.811 1.00 40.02 H new ATOM 0 HB3 SER A 27 14.715 16.661 -12.703 1.00 40.02 H new ATOM 0 HG SER A 27 16.806 14.979 -11.757 1.00 42.35 H new ATOM 386 N LEU A 28 15.048 18.111 -15.269 1.00 62.10 N ATOM 387 CA LEU A 28 14.417 19.335 -15.725 1.00 50.32 C ATOM 388 C LEU A 28 13.168 19.586 -14.901 1.00 31.11 C ATOM 389 O LEU A 28 12.225 18.798 -14.934 1.00 61.20 O ATOM 390 CB LEU A 28 14.063 19.254 -17.217 1.00 53.12 C ATOM 391 CG LEU A 28 15.193 19.619 -18.185 1.00 43.24 C ATOM 392 CD1 LEU A 28 15.672 21.038 -17.929 1.00 11.32 C ATOM 393 CD2 LEU A 28 16.349 18.636 -18.078 1.00 22.11 C ATOM 0 H LEU A 28 14.633 17.261 -15.650 1.00 62.10 H new ATOM 0 HA LEU A 28 15.116 20.161 -15.596 1.00 50.32 H new ATOM 0 HB2 LEU A 28 13.732 18.240 -17.439 1.00 53.12 H new ATOM 0 HB3 LEU A 28 13.217 19.915 -17.408 1.00 53.12 H new ATOM 0 HG LEU A 28 14.799 19.561 -19.200 1.00 43.24 H new ATOM 0 HD11 LEU A 28 16.475 21.282 -18.625 1.00 11.32 H new ATOM 0 HD12 LEU A 28 14.844 21.733 -18.072 1.00 11.32 H new ATOM 0 HD13 LEU A 28 16.041 21.119 -16.907 1.00 11.32 H new ATOM 0 HD21 LEU A 28 17.135 18.921 -18.777 1.00 22.11 H new ATOM 0 HD22 LEU A 28 16.744 18.648 -17.062 1.00 22.11 H new ATOM 0 HD23 LEU A 28 15.997 17.633 -18.318 1.00 22.11 H new ATOM 405 N TRP A 29 13.171 20.672 -14.155 1.00 50.34 N ATOM 406 CA TRP A 29 12.081 20.970 -13.247 1.00 20.41 C ATOM 407 C TRP A 29 11.247 22.121 -13.790 1.00 32.24 C ATOM 408 O TRP A 29 11.741 23.240 -13.944 1.00 74.10 O ATOM 409 CB TRP A 29 12.637 21.306 -11.861 1.00 43.11 C ATOM 410 CG TRP A 29 11.591 21.408 -10.794 1.00 62.11 C ATOM 411 CD1 TRP A 29 11.188 22.538 -10.144 1.00 23.24 C ATOM 412 CD2 TRP A 29 10.819 20.334 -10.249 1.00 74.32 C ATOM 413 NE1 TRP A 29 10.211 22.232 -9.228 1.00 60.32 N ATOM 414 CE2 TRP A 29 9.965 20.885 -9.275 1.00 25.15 C ATOM 415 CE3 TRP A 29 10.764 18.958 -10.493 1.00 12.00 C ATOM 416 CZ2 TRP A 29 9.069 20.110 -8.544 1.00 50.34 C ATOM 417 CZ3 TRP A 29 9.875 18.189 -9.765 1.00 73.52 C ATOM 418 CH2 TRP A 29 9.038 18.767 -8.802 1.00 70.13 C ATOM 0 H TRP A 29 13.919 21.366 -14.160 1.00 50.34 H new ATOM 0 HA TRP A 29 11.437 20.095 -13.159 1.00 20.41 H new ATOM 0 HB2 TRP A 29 13.359 20.541 -11.575 1.00 43.11 H new ATOM 0 HB3 TRP A 29 13.178 22.251 -11.917 1.00 43.11 H new ATOM 0 HD1 TRP A 29 11.580 23.528 -10.323 1.00 23.24 H new ATOM 0 HE1 TRP A 29 9.745 22.899 -8.613 1.00 60.32 H new ATOM 0 HE3 TRP A 29 11.404 18.505 -11.236 1.00 12.00 H new ATOM 0 HZ2 TRP A 29 8.422 20.553 -7.801 1.00 50.34 H new ATOM 0 HZ3 TRP A 29 9.825 17.125 -9.942 1.00 73.52 H new ATOM 0 HH2 TRP A 29 8.353 18.139 -8.251 1.00 70.13 H new ATOM 429 N PRO A 30 9.976 21.850 -14.110 1.00 72.53 N ATOM 430 CA PRO A 30 9.065 22.856 -14.659 1.00 63.44 C ATOM 431 C PRO A 30 8.769 23.976 -13.671 1.00 0.24 C ATOM 432 O PRO A 30 8.440 23.723 -12.506 1.00 73.54 O ATOM 433 CB PRO A 30 7.785 22.068 -14.961 1.00 4.34 C ATOM 434 CG PRO A 30 8.193 20.635 -14.952 1.00 3.34 C ATOM 435 CD PRO A 30 9.324 20.540 -13.972 1.00 51.14 C ATOM 0 HA PRO A 30 9.495 23.347 -15.532 1.00 63.44 H new ATOM 0 HB2 PRO A 30 7.017 22.263 -14.212 1.00 4.34 H new ATOM 0 HB3 PRO A 30 7.367 22.352 -15.927 1.00 4.34 H new ATOM 0 HG2 PRO A 30 7.363 19.994 -14.655 1.00 3.34 H new ATOM 0 HG3 PRO A 30 8.507 20.311 -15.944 1.00 3.34 H new ATOM 0 HD2 PRO A 30 8.967 20.369 -12.956 1.00 51.14 H new ATOM 0 HD3 PRO A 30 10.002 19.722 -14.213 1.00 51.14 H new ATOM 443 N VAL A 31 8.875 25.212 -14.140 1.00 5.34 N ATOM 444 CA VAL A 31 8.561 26.366 -13.316 1.00 31.12 C ATOM 445 C VAL A 31 7.047 26.507 -13.196 1.00 22.24 C ATOM 446 O VAL A 31 6.407 27.305 -13.885 1.00 72.24 O ATOM 447 CB VAL A 31 9.184 27.666 -13.871 1.00 4.33 C ATOM 448 CG1 VAL A 31 8.928 28.840 -12.936 1.00 70.22 C ATOM 449 CG2 VAL A 31 10.677 27.486 -14.092 1.00 74.32 C ATOM 0 H VAL A 31 9.176 25.439 -15.088 1.00 5.34 H new ATOM 0 HA VAL A 31 8.995 26.204 -12.329 1.00 31.12 H new ATOM 0 HB VAL A 31 8.709 27.884 -14.828 1.00 4.33 H new ATOM 0 HG11 VAL A 31 9.378 29.741 -13.352 1.00 70.22 H new ATOM 0 HG12 VAL A 31 7.854 28.989 -12.824 1.00 70.22 H new ATOM 0 HG13 VAL A 31 9.369 28.631 -11.961 1.00 70.22 H new ATOM 0 HG21 VAL A 31 11.101 28.411 -14.483 1.00 74.32 H new ATOM 0 HG22 VAL A 31 11.158 27.238 -13.146 1.00 74.32 H new ATOM 0 HG23 VAL A 31 10.845 26.680 -14.806 1.00 74.32 H new ATOM 459 N PHE A 32 6.491 25.670 -12.342 1.00 43.21 N ATOM 460 CA PHE A 32 5.060 25.595 -12.115 1.00 54.23 C ATOM 461 C PHE A 32 4.831 24.890 -10.789 1.00 21.23 C ATOM 462 O PHE A 32 3.886 25.184 -10.062 1.00 40.43 O ATOM 463 CB PHE A 32 4.375 24.834 -13.259 1.00 43.03 C ATOM 464 CG PHE A 32 2.876 24.879 -13.211 1.00 53.00 C ATOM 465 CD1 PHE A 32 2.195 25.991 -13.675 1.00 4.02 C ATOM 466 CD2 PHE A 32 2.148 23.811 -12.711 1.00 61.21 C ATOM 467 CE1 PHE A 32 0.815 26.040 -13.641 1.00 34.13 C ATOM 468 CE2 PHE A 32 0.768 23.853 -12.675 1.00 63.22 C ATOM 469 CZ PHE A 32 0.101 24.969 -13.141 1.00 44.13 C ATOM 0 H PHE A 32 7.029 25.012 -11.777 1.00 43.21 H new ATOM 0 HA PHE A 32 4.631 26.596 -12.083 1.00 54.23 H new ATOM 0 HB2 PHE A 32 4.710 25.249 -14.210 1.00 43.03 H new ATOM 0 HB3 PHE A 32 4.698 23.793 -13.234 1.00 43.03 H new ATOM 0 HD1 PHE A 32 2.749 26.830 -14.068 1.00 4.02 H new ATOM 0 HD2 PHE A 32 2.665 22.936 -12.346 1.00 61.21 H new ATOM 0 HE1 PHE A 32 0.295 26.914 -14.005 1.00 34.13 H new ATOM 0 HE2 PHE A 32 0.211 23.015 -12.283 1.00 63.22 H new ATOM 0 HZ PHE A 32 -0.978 25.004 -13.114 1.00 44.13 H new ATOM 479 N ALA A 33 5.722 23.954 -10.488 1.00 62.53 N ATOM 480 CA ALA A 33 5.760 23.317 -9.184 1.00 73.21 C ATOM 481 C ALA A 33 6.771 24.040 -8.304 1.00 14.11 C ATOM 482 O ALA A 33 7.599 24.799 -8.810 1.00 13.22 O ATOM 483 CB ALA A 33 6.119 21.846 -9.322 1.00 74.20 C ATOM 0 H ALA A 33 6.433 23.619 -11.138 1.00 62.53 H new ATOM 0 HA ALA A 33 4.775 23.378 -8.721 1.00 73.21 H new ATOM 0 HB1 ALA A 33 6.143 21.383 -8.335 1.00 74.20 H new ATOM 0 HB2 ALA A 33 5.373 21.346 -9.939 1.00 74.20 H new ATOM 0 HB3 ALA A 33 7.099 21.753 -9.791 1.00 74.20 H new ATOM 489 N ASP A 34 6.708 23.820 -7.000 1.00 73.54 N ATOM 490 CA ASP A 34 7.602 24.511 -6.078 1.00 12.01 C ATOM 491 C ASP A 34 8.858 23.686 -5.826 1.00 25.54 C ATOM 492 O ASP A 34 8.810 22.455 -5.789 1.00 43.40 O ATOM 493 CB ASP A 34 6.896 24.834 -4.751 1.00 72.34 C ATOM 494 CG ASP A 34 6.602 23.608 -3.907 1.00 35.13 C ATOM 495 OD1 ASP A 34 5.513 23.014 -4.074 1.00 51.51 O ATOM 496 OD2 ASP A 34 7.442 23.249 -3.060 1.00 44.20 O ATOM 0 H ASP A 34 6.054 23.175 -6.557 1.00 73.54 H new ATOM 0 HA ASP A 34 7.892 25.454 -6.542 1.00 12.01 H new ATOM 0 HB2 ASP A 34 7.517 25.521 -4.176 1.00 72.34 H new ATOM 0 HB3 ASP A 34 5.961 25.352 -4.963 1.00 72.34 H new ATOM 501 N ILE A 35 9.983 24.373 -5.689 1.00 23.41 N ATOM 502 CA ILE A 35 11.256 23.721 -5.423 1.00 54.34 C ATOM 503 C ILE A 35 11.439 23.530 -3.917 1.00 65.45 C ATOM 504 O ILE A 35 11.349 24.491 -3.150 1.00 14.24 O ATOM 505 CB ILE A 35 12.433 24.540 -5.994 1.00 10.14 C ATOM 506 CG1 ILE A 35 12.210 24.824 -7.483 1.00 72.42 C ATOM 507 CG2 ILE A 35 13.740 23.794 -5.788 1.00 64.03 C ATOM 508 CD1 ILE A 35 13.283 25.691 -8.104 1.00 60.24 C ATOM 0 H ILE A 35 10.039 25.389 -5.758 1.00 23.41 H new ATOM 0 HA ILE A 35 11.248 22.748 -5.915 1.00 54.34 H new ATOM 0 HB ILE A 35 12.487 25.491 -5.464 1.00 10.14 H new ATOM 0 HG12 ILE A 35 12.163 23.877 -8.021 1.00 72.42 H new ATOM 0 HG13 ILE A 35 11.243 25.311 -7.610 1.00 72.42 H new ATOM 0 HG21 ILE A 35 14.563 24.382 -6.195 1.00 64.03 H new ATOM 0 HG22 ILE A 35 13.902 23.632 -4.722 1.00 64.03 H new ATOM 0 HG23 ILE A 35 13.694 22.832 -6.299 1.00 64.03 H new ATOM 0 HD11 ILE A 35 13.058 25.849 -9.159 1.00 60.24 H new ATOM 0 HD12 ILE A 35 13.315 26.653 -7.592 1.00 60.24 H new ATOM 0 HD13 ILE A 35 14.250 25.197 -8.009 1.00 60.24 H new ATOM 520 N PRO A 36 11.680 22.284 -3.472 1.00 20.01 N ATOM 521 CA PRO A 36 11.758 21.949 -2.045 1.00 12.02 C ATOM 522 C PRO A 36 13.101 22.329 -1.393 1.00 43.41 C ATOM 523 O PRO A 36 13.373 23.510 -1.167 1.00 52.44 O ATOM 524 CB PRO A 36 11.527 20.434 -2.050 1.00 34.45 C ATOM 525 CG PRO A 36 12.109 19.976 -3.347 1.00 42.11 C ATOM 526 CD PRO A 36 11.882 21.098 -4.328 1.00 44.21 C ATOM 0 HA PRO A 36 11.035 22.505 -1.448 1.00 12.02 H new ATOM 0 HB2 PRO A 36 12.017 19.954 -1.203 1.00 34.45 H new ATOM 0 HB3 PRO A 36 10.466 20.193 -1.983 1.00 34.45 H new ATOM 0 HG2 PRO A 36 13.172 19.760 -3.242 1.00 42.11 H new ATOM 0 HG3 PRO A 36 11.629 19.058 -3.687 1.00 42.11 H new ATOM 0 HD2 PRO A 36 12.736 21.226 -4.993 1.00 44.21 H new ATOM 0 HD3 PRO A 36 11.013 20.908 -4.958 1.00 44.21 H new ATOM 534 N ALA A 37 13.948 21.341 -1.106 1.00 32.34 N ATOM 535 CA ALA A 37 15.190 21.583 -0.382 1.00 62.32 C ATOM 536 C ALA A 37 16.260 20.579 -0.799 1.00 3.44 C ATOM 537 O ALA A 37 15.941 19.526 -1.353 1.00 34.45 O ATOM 538 CB ALA A 37 14.941 21.493 1.114 1.00 21.30 C ATOM 0 H ALA A 37 13.794 20.366 -1.365 1.00 32.34 H new ATOM 0 HA ALA A 37 15.546 22.584 -0.625 1.00 62.32 H new ATOM 0 HB1 ALA A 37 15.873 21.675 1.650 1.00 21.30 H new ATOM 0 HB2 ALA A 37 14.203 22.240 1.406 1.00 21.30 H new ATOM 0 HB3 ALA A 37 14.568 20.499 1.362 1.00 21.30 H new ATOM 544 N GLY A 38 17.523 20.914 -0.540 1.00 61.52 N ATOM 545 CA GLY A 38 18.617 20.024 -0.890 1.00 71.31 C ATOM 546 C GLY A 38 18.880 20.005 -2.379 1.00 52.02 C ATOM 547 O GLY A 38 19.343 19.004 -2.929 1.00 65.45 O ATOM 0 H GLY A 38 17.807 21.786 -0.094 1.00 61.52 H new ATOM 0 HA2 GLY A 38 19.520 20.337 -0.367 1.00 71.31 H new ATOM 0 HA3 GLY A 38 18.386 19.015 -0.550 1.00 71.31 H new ATOM 551 N TRP A 39 18.592 21.124 -3.027 1.00 1.04 N ATOM 552 CA TRP A 39 18.668 21.222 -4.474 1.00 71.10 C ATOM 553 C TRP A 39 19.828 22.105 -4.927 1.00 53.52 C ATOM 554 O TRP A 39 20.518 22.727 -4.115 1.00 43.22 O ATOM 555 CB TRP A 39 17.350 21.763 -5.031 1.00 61.05 C ATOM 556 CG TRP A 39 16.856 22.991 -4.324 1.00 75.23 C ATOM 557 CD1 TRP A 39 15.964 23.026 -3.296 1.00 40.04 C ATOM 558 CD2 TRP A 39 17.215 24.353 -4.590 1.00 15.24 C ATOM 559 NE1 TRP A 39 15.745 24.320 -2.900 1.00 74.21 N ATOM 560 CE2 TRP A 39 16.500 25.155 -3.678 1.00 52.15 C ATOM 561 CE3 TRP A 39 18.069 24.975 -5.504 1.00 41.43 C ATOM 562 CZ2 TRP A 39 16.610 26.540 -3.658 1.00 4.21 C ATOM 563 CZ3 TRP A 39 18.179 26.353 -5.481 1.00 21.35 C ATOM 564 CH2 TRP A 39 17.453 27.121 -4.562 1.00 62.42 C ATOM 0 H TRP A 39 18.300 21.985 -2.565 1.00 1.04 H new ATOM 0 HA TRP A 39 18.847 20.220 -4.863 1.00 71.10 H new ATOM 0 HB2 TRP A 39 17.479 21.991 -6.089 1.00 61.05 H new ATOM 0 HB3 TRP A 39 16.590 20.985 -4.963 1.00 61.05 H new ATOM 0 HD1 TRP A 39 15.496 22.158 -2.855 1.00 40.04 H new ATOM 0 HE1 TRP A 39 15.121 24.613 -2.148 1.00 74.21 H new ATOM 0 HE3 TRP A 39 18.633 24.390 -6.216 1.00 41.43 H new ATOM 0 HZ2 TRP A 39 16.049 27.136 -2.953 1.00 4.21 H new ATOM 0 HZ3 TRP A 39 18.836 26.845 -6.183 1.00 21.35 H new ATOM 0 HH2 TRP A 39 17.562 28.195 -4.568 1.00 62.42 H new ATOM 575 N ARG A 40 20.021 22.148 -6.235 1.00 15.10 N ATOM 576 CA ARG A 40 21.073 22.928 -6.858 1.00 61.03 C ATOM 577 C ARG A 40 20.655 23.299 -8.278 1.00 54.24 C ATOM 578 O ARG A 40 20.243 22.432 -9.055 1.00 13.25 O ATOM 579 CB ARG A 40 22.374 22.118 -6.879 1.00 5.24 C ATOM 580 CG ARG A 40 23.497 22.756 -7.679 1.00 52.34 C ATOM 581 CD ARG A 40 23.970 24.061 -7.064 1.00 31.33 C ATOM 582 NE ARG A 40 25.085 24.629 -7.817 1.00 23.32 N ATOM 583 CZ ARG A 40 25.690 25.775 -7.521 1.00 30.25 C ATOM 584 NH1 ARG A 40 25.277 26.512 -6.493 1.00 71.53 N ATOM 585 NH2 ARG A 40 26.710 26.179 -8.268 1.00 14.54 N ATOM 0 H ARG A 40 19.443 21.635 -6.901 1.00 15.10 H new ATOM 0 HA ARG A 40 21.240 23.841 -6.287 1.00 61.03 H new ATOM 0 HB2 ARG A 40 22.713 21.971 -5.854 1.00 5.24 H new ATOM 0 HB3 ARG A 40 22.166 21.130 -7.291 1.00 5.24 H new ATOM 0 HG2 ARG A 40 24.335 22.062 -7.743 1.00 52.34 H new ATOM 0 HG3 ARG A 40 23.156 22.939 -8.698 1.00 52.34 H new ATOM 0 HD2 ARG A 40 23.145 24.773 -7.038 1.00 31.33 H new ATOM 0 HD3 ARG A 40 24.275 23.889 -6.032 1.00 31.33 H new ATOM 0 HE ARG A 40 25.423 24.110 -8.627 1.00 23.32 H new ATOM 0 HH11 ARG A 40 24.490 26.199 -5.925 1.00 71.53 H new ATOM 0 HH12 ARG A 40 25.747 27.390 -6.273 1.00 71.53 H new ATOM 0 HH21 ARG A 40 27.020 25.612 -9.057 1.00 14.54 H new ATOM 0 HH22 ARG A 40 27.184 27.056 -8.053 1.00 14.54 H new ATOM 599 N VAL A 41 20.730 24.580 -8.606 1.00 40.24 N ATOM 600 CA VAL A 41 20.395 25.038 -9.946 1.00 71.24 C ATOM 601 C VAL A 41 21.627 24.988 -10.843 1.00 31.12 C ATOM 602 O VAL A 41 22.634 25.641 -10.570 1.00 65.41 O ATOM 603 CB VAL A 41 19.817 26.472 -9.935 1.00 61.45 C ATOM 604 CG1 VAL A 41 19.507 26.948 -11.348 1.00 25.00 C ATOM 605 CG2 VAL A 41 18.571 26.538 -9.066 1.00 14.32 C ATOM 0 H VAL A 41 21.019 25.319 -7.965 1.00 40.24 H new ATOM 0 HA VAL A 41 19.629 24.369 -10.338 1.00 71.24 H new ATOM 0 HB VAL A 41 20.571 27.136 -9.513 1.00 61.45 H new ATOM 0 HG11 VAL A 41 19.102 27.959 -11.311 1.00 25.00 H new ATOM 0 HG12 VAL A 41 20.421 26.945 -11.942 1.00 25.00 H new ATOM 0 HG13 VAL A 41 18.776 26.281 -11.804 1.00 25.00 H new ATOM 0 HG21 VAL A 41 18.178 27.555 -9.070 1.00 14.32 H new ATOM 0 HG22 VAL A 41 17.817 25.856 -9.459 1.00 14.32 H new ATOM 0 HG23 VAL A 41 18.824 26.251 -8.045 1.00 14.32 H new ATOM 615 N VAL A 42 21.549 24.194 -11.901 1.00 40.32 N ATOM 616 CA VAL A 42 22.660 24.049 -12.830 1.00 63.24 C ATOM 617 C VAL A 42 22.492 24.997 -14.018 1.00 50.15 C ATOM 618 O VAL A 42 23.471 25.418 -14.639 1.00 15.22 O ATOM 619 CB VAL A 42 22.774 22.591 -13.334 1.00 42.14 C ATOM 620 CG1 VAL A 42 24.004 22.404 -14.210 1.00 23.52 C ATOM 621 CG2 VAL A 42 22.796 21.620 -12.160 1.00 52.31 C ATOM 0 H VAL A 42 20.726 23.639 -12.138 1.00 40.32 H new ATOM 0 HA VAL A 42 23.576 24.305 -12.298 1.00 63.24 H new ATOM 0 HB VAL A 42 21.896 22.377 -13.944 1.00 42.14 H new ATOM 0 HG11 VAL A 42 24.056 21.369 -14.548 1.00 23.52 H new ATOM 0 HG12 VAL A 42 23.939 23.065 -15.074 1.00 23.52 H new ATOM 0 HG13 VAL A 42 24.899 22.643 -13.636 1.00 23.52 H new ATOM 0 HG21 VAL A 42 22.877 20.599 -12.534 1.00 52.31 H new ATOM 0 HG22 VAL A 42 23.651 21.841 -11.521 1.00 52.31 H new ATOM 0 HG23 VAL A 42 21.876 21.724 -11.584 1.00 52.31 H new ATOM 631 N HIS A 43 21.245 25.342 -14.317 1.00 32.14 N ATOM 632 CA HIS A 43 20.935 26.220 -15.438 1.00 42.41 C ATOM 633 C HIS A 43 19.501 26.730 -15.318 1.00 1.25 C ATOM 634 O HIS A 43 18.622 26.007 -14.849 1.00 24.14 O ATOM 635 CB HIS A 43 21.128 25.461 -16.755 1.00 4.00 C ATOM 636 CG HIS A 43 20.953 26.297 -17.986 1.00 10.14 C ATOM 637 ND1 HIS A 43 21.653 27.457 -18.210 1.00 72.12 N ATOM 638 CD2 HIS A 43 20.166 26.120 -19.072 1.00 61.44 C ATOM 639 CE1 HIS A 43 21.310 27.957 -19.379 1.00 25.41 C ATOM 640 NE2 HIS A 43 20.407 27.165 -19.928 1.00 3.32 N ATOM 0 H HIS A 43 20.428 25.025 -13.795 1.00 32.14 H new ATOM 0 HA HIS A 43 21.609 27.077 -15.425 1.00 42.41 H new ATOM 0 HB2 HIS A 43 22.127 25.026 -16.766 1.00 4.00 H new ATOM 0 HB3 HIS A 43 20.420 24.633 -16.790 1.00 4.00 H new ATOM 0 HD1 HIS A 43 22.333 27.868 -17.570 1.00 72.12 H new ATOM 0 HD2 HIS A 43 19.475 25.306 -19.235 1.00 61.44 H new ATOM 0 HE1 HIS A 43 21.702 28.864 -19.816 1.00 25.41 H new ATOM 649 N GLY A 44 19.271 27.972 -15.733 1.00 64.42 N ATOM 650 CA GLY A 44 17.946 28.559 -15.625 1.00 40.31 C ATOM 651 C GLY A 44 17.067 28.261 -16.823 1.00 11.43 C ATOM 652 O GLY A 44 17.374 27.375 -17.624 1.00 14.32 O ATOM 0 H GLY A 44 19.978 28.583 -16.142 1.00 64.42 H new ATOM 0 HA2 GLY A 44 17.461 28.185 -14.723 1.00 40.31 H new ATOM 0 HA3 GLY A 44 18.041 29.639 -15.511 1.00 40.31 H new ATOM 656 N GLU A 45 15.978 29.011 -16.950 1.00 41.53 N ATOM 657 CA GLU A 45 15.017 28.784 -18.022 1.00 24.13 C ATOM 658 C GLU A 45 15.548 29.267 -19.368 1.00 75.21 C ATOM 659 O GLU A 45 15.552 30.454 -19.682 1.00 73.32 O ATOM 660 CB GLU A 45 13.633 29.388 -17.694 1.00 41.13 C ATOM 661 CG GLU A 45 13.641 30.808 -17.133 1.00 22.15 C ATOM 662 CD GLU A 45 13.524 31.885 -18.189 1.00 40.03 C ATOM 663 OE1 GLU A 45 12.577 31.831 -19.000 1.00 61.15 O ATOM 664 OE2 GLU A 45 14.359 32.814 -18.193 1.00 54.25 O ATOM 0 H GLU A 45 15.739 29.780 -16.325 1.00 41.53 H new ATOM 0 HA GLU A 45 14.877 27.706 -18.104 1.00 24.13 H new ATOM 0 HB2 GLU A 45 13.030 29.380 -18.602 1.00 41.13 H new ATOM 0 HB3 GLU A 45 13.135 28.737 -16.975 1.00 41.13 H new ATOM 0 HG2 GLU A 45 12.817 30.914 -16.427 1.00 22.15 H new ATOM 0 HG3 GLU A 45 14.563 30.961 -16.572 1.00 22.15 H new ATOM 671 N ALA A 46 16.056 28.317 -20.126 1.00 42.34 N ATOM 672 CA ALA A 46 16.463 28.535 -21.504 1.00 4.43 C ATOM 673 C ALA A 46 15.930 27.386 -22.346 1.00 3.13 C ATOM 674 O ALA A 46 15.522 26.380 -21.778 1.00 72.05 O ATOM 675 CB ALA A 46 17.976 28.636 -21.615 1.00 74.23 C ATOM 0 H ALA A 46 16.201 27.361 -19.802 1.00 42.34 H new ATOM 0 HA ALA A 46 16.053 29.478 -21.865 1.00 4.43 H new ATOM 0 HB1 ALA A 46 18.254 28.799 -22.656 1.00 74.23 H new ATOM 0 HB2 ALA A 46 18.330 29.470 -21.010 1.00 74.23 H new ATOM 0 HB3 ALA A 46 18.430 27.711 -21.259 1.00 74.23 H new ATOM 681 N SER A 47 15.947 27.539 -23.675 1.00 52.43 N ATOM 682 CA SER A 47 15.338 26.576 -24.613 1.00 21.43 C ATOM 683 C SER A 47 15.362 25.126 -24.104 1.00 15.04 C ATOM 684 O SER A 47 16.411 24.606 -23.713 1.00 74.34 O ATOM 685 CB SER A 47 16.052 26.662 -25.963 1.00 75.44 C ATOM 686 OG SER A 47 15.956 27.969 -26.504 1.00 33.40 O ATOM 0 H SER A 47 16.384 28.336 -24.137 1.00 52.43 H new ATOM 0 HA SER A 47 14.288 26.851 -24.712 1.00 21.43 H new ATOM 0 HB2 SER A 47 17.101 26.390 -25.842 1.00 75.44 H new ATOM 0 HB3 SER A 47 15.615 25.944 -26.657 1.00 75.44 H new ATOM 0 HG SER A 47 16.421 28.001 -27.366 1.00 33.40 H new ATOM 692 N ARG A 48 14.190 24.490 -24.127 1.00 24.40 N ATOM 693 CA ARG A 48 14.009 23.128 -23.621 1.00 63.42 C ATOM 694 C ARG A 48 14.992 22.161 -24.271 1.00 12.32 C ATOM 695 O ARG A 48 15.645 21.374 -23.584 1.00 12.12 O ATOM 696 CB ARG A 48 12.568 22.672 -23.888 1.00 31.24 C ATOM 697 CG ARG A 48 12.252 21.259 -23.427 1.00 63.13 C ATOM 698 CD ARG A 48 12.084 21.177 -21.919 1.00 15.30 C ATOM 699 NE ARG A 48 11.640 19.850 -21.498 1.00 30.40 N ATOM 700 CZ ARG A 48 10.811 19.625 -20.479 1.00 64.14 C ATOM 701 NH1 ARG A 48 10.313 20.642 -19.781 1.00 2.12 N ATOM 702 NH2 ARG A 48 10.467 18.378 -20.175 1.00 42.11 N ATOM 0 H ARG A 48 13.336 24.906 -24.498 1.00 24.40 H new ATOM 0 HA ARG A 48 14.202 23.129 -22.548 1.00 63.42 H new ATOM 0 HB2 ARG A 48 11.885 23.362 -23.392 1.00 31.24 H new ATOM 0 HB3 ARG A 48 12.372 22.743 -24.958 1.00 31.24 H new ATOM 0 HG2 ARG A 48 11.339 20.915 -23.913 1.00 63.13 H new ATOM 0 HG3 ARG A 48 13.052 20.588 -23.740 1.00 63.13 H new ATOM 0 HD2 ARG A 48 13.030 21.416 -21.434 1.00 15.30 H new ATOM 0 HD3 ARG A 48 11.361 21.924 -21.592 1.00 15.30 H new ATOM 0 HE ARG A 48 11.987 19.044 -22.018 1.00 30.40 H new ATOM 0 HH11 ARG A 48 10.565 21.600 -20.025 1.00 2.12 H new ATOM 0 HH12 ARG A 48 9.679 20.464 -19.002 1.00 2.12 H new ATOM 0 HH21 ARG A 48 10.837 17.600 -20.720 1.00 42.11 H new ATOM 0 HH22 ARG A 48 9.833 18.199 -19.396 1.00 42.11 H new ATOM 716 N ALA A 49 15.104 22.246 -25.592 1.00 71.21 N ATOM 717 CA ALA A 49 15.996 21.379 -26.349 1.00 23.33 C ATOM 718 C ALA A 49 17.443 21.568 -25.908 1.00 12.42 C ATOM 719 O ALA A 49 18.222 20.617 -25.881 1.00 4.23 O ATOM 720 CB ALA A 49 15.856 21.655 -27.840 1.00 24.31 C ATOM 0 H ALA A 49 14.584 22.912 -26.163 1.00 71.21 H new ATOM 0 HA ALA A 49 15.715 20.344 -26.154 1.00 23.33 H new ATOM 0 HB1 ALA A 49 16.528 21.001 -28.396 1.00 24.31 H new ATOM 0 HB2 ALA A 49 14.828 21.467 -28.150 1.00 24.31 H new ATOM 0 HB3 ALA A 49 16.112 22.695 -28.043 1.00 24.31 H new ATOM 726 N ALA A 50 17.781 22.798 -25.538 1.00 1.42 N ATOM 727 CA ALA A 50 19.138 23.137 -25.133 1.00 72.11 C ATOM 728 C ALA A 50 19.437 22.623 -23.731 1.00 72.52 C ATOM 729 O ALA A 50 20.540 22.149 -23.455 1.00 11.34 O ATOM 730 CB ALA A 50 19.346 24.641 -25.196 1.00 20.13 C ATOM 0 H ALA A 50 17.128 23.581 -25.511 1.00 1.42 H new ATOM 0 HA ALA A 50 19.828 22.654 -25.825 1.00 72.11 H new ATOM 0 HB1 ALA A 50 20.365 24.881 -24.891 1.00 20.13 H new ATOM 0 HB2 ALA A 50 19.182 24.989 -26.216 1.00 20.13 H new ATOM 0 HB3 ALA A 50 18.641 25.134 -24.527 1.00 20.13 H new ATOM 736 N CYS A 51 18.454 22.727 -22.843 1.00 34.11 N ATOM 737 CA CYS A 51 18.610 22.244 -21.476 1.00 53.12 C ATOM 738 C CYS A 51 18.697 20.720 -21.447 1.00 24.13 C ATOM 739 O CYS A 51 19.547 20.155 -20.758 1.00 22.31 O ATOM 740 CB CYS A 51 17.459 22.732 -20.596 1.00 2.53 C ATOM 741 SG CYS A 51 17.370 24.532 -20.442 1.00 11.35 S ATOM 0 H CYS A 51 17.543 23.140 -23.045 1.00 34.11 H new ATOM 0 HA CYS A 51 19.541 22.647 -21.078 1.00 53.12 H new ATOM 0 HB2 CYS A 51 16.519 22.365 -21.007 1.00 2.53 H new ATOM 0 HB3 CYS A 51 17.564 22.296 -19.602 1.00 2.53 H new ATOM 0 HG CYS A 51 16.326 24.971 -21.080 1.00 11.35 H new ATOM 747 N LEU A 52 17.822 20.059 -22.205 1.00 14.24 N ATOM 748 CA LEU A 52 17.867 18.605 -22.327 1.00 14.11 C ATOM 749 C LEU A 52 19.185 18.172 -22.941 1.00 14.41 C ATOM 750 O LEU A 52 19.838 17.259 -22.442 1.00 13.15 O ATOM 751 CB LEU A 52 16.693 18.079 -23.162 1.00 54.05 C ATOM 752 CG LEU A 52 15.429 17.723 -22.373 1.00 21.41 C ATOM 753 CD1 LEU A 52 15.707 16.584 -21.405 1.00 71.20 C ATOM 754 CD2 LEU A 52 14.897 18.937 -21.629 1.00 63.03 C ATOM 0 H LEU A 52 17.078 20.506 -22.741 1.00 14.24 H new ATOM 0 HA LEU A 52 17.783 18.180 -21.327 1.00 14.11 H new ATOM 0 HB2 LEU A 52 16.435 18.831 -23.908 1.00 54.05 H new ATOM 0 HB3 LEU A 52 17.024 17.193 -23.704 1.00 54.05 H new ATOM 0 HG LEU A 52 14.667 17.396 -23.081 1.00 21.41 H new ATOM 0 HD11 LEU A 52 14.798 16.345 -20.853 1.00 71.20 H new ATOM 0 HD12 LEU A 52 16.035 15.706 -21.961 1.00 71.20 H new ATOM 0 HD13 LEU A 52 16.488 16.883 -20.705 1.00 71.20 H new ATOM 0 HD21 LEU A 52 13.999 18.660 -21.076 1.00 63.03 H new ATOM 0 HD22 LEU A 52 15.655 19.298 -20.934 1.00 63.03 H new ATOM 0 HD23 LEU A 52 14.655 19.724 -22.343 1.00 63.03 H new ATOM 766 N ASP A 53 19.583 18.846 -24.011 1.00 61.53 N ATOM 767 CA ASP A 53 20.856 18.553 -24.655 1.00 54.43 C ATOM 768 C ASP A 53 21.992 18.664 -23.644 1.00 63.52 C ATOM 769 O ASP A 53 22.742 17.718 -23.452 1.00 62.44 O ATOM 770 CB ASP A 53 21.090 19.504 -25.829 1.00 40.30 C ATOM 771 CG ASP A 53 22.406 19.258 -26.535 1.00 11.42 C ATOM 772 OD1 ASP A 53 22.691 18.097 -26.898 1.00 1.13 O ATOM 773 OD2 ASP A 53 23.158 20.232 -26.746 1.00 63.05 O ATOM 0 H ASP A 53 19.047 19.595 -24.449 1.00 61.53 H new ATOM 0 HA ASP A 53 20.829 17.533 -25.039 1.00 54.43 H new ATOM 0 HB2 ASP A 53 20.275 19.397 -26.544 1.00 40.30 H new ATOM 0 HB3 ASP A 53 21.064 20.532 -25.468 1.00 40.30 H new ATOM 778 N TYR A 54 22.065 19.805 -22.962 1.00 62.01 N ATOM 779 CA TYR A 54 23.121 20.072 -21.985 1.00 33.33 C ATOM 780 C TYR A 54 23.198 18.979 -20.911 1.00 54.33 C ATOM 781 O TYR A 54 24.271 18.429 -20.659 1.00 52.04 O ATOM 782 CB TYR A 54 22.896 21.441 -21.332 1.00 21.41 C ATOM 783 CG TYR A 54 23.937 21.814 -20.297 1.00 53.34 C ATOM 784 CD1 TYR A 54 25.243 22.110 -20.671 1.00 31.52 C ATOM 785 CD2 TYR A 54 23.611 21.872 -18.948 1.00 62.33 C ATOM 786 CE1 TYR A 54 26.194 22.451 -19.729 1.00 53.11 C ATOM 787 CE2 TYR A 54 24.557 22.214 -18.001 1.00 32.53 C ATOM 788 CZ TYR A 54 25.847 22.502 -18.398 1.00 2.30 C ATOM 789 OH TYR A 54 26.797 22.839 -17.459 1.00 25.04 O ATOM 0 H TYR A 54 21.397 20.568 -23.070 1.00 62.01 H new ATOM 0 HA TYR A 54 24.072 20.074 -22.518 1.00 33.33 H new ATOM 0 HB2 TYR A 54 22.884 22.204 -22.110 1.00 21.41 H new ATOM 0 HB3 TYR A 54 21.913 21.449 -20.861 1.00 21.41 H new ATOM 0 HD1 TYR A 54 25.518 22.073 -21.715 1.00 31.52 H new ATOM 0 HD2 TYR A 54 22.602 21.646 -18.635 1.00 62.33 H new ATOM 0 HE1 TYR A 54 27.205 22.676 -20.035 1.00 53.11 H new ATOM 0 HE2 TYR A 54 24.288 22.256 -16.956 1.00 32.53 H new ATOM 0 HH TYR A 54 26.392 22.831 -16.567 1.00 25.04 H new ATOM 799 N VAL A 55 22.064 18.654 -20.294 1.00 13.21 N ATOM 800 CA VAL A 55 22.055 17.676 -19.210 1.00 73.54 C ATOM 801 C VAL A 55 22.435 16.284 -19.712 1.00 63.52 C ATOM 802 O VAL A 55 23.134 15.535 -19.024 1.00 1.14 O ATOM 803 CB VAL A 55 20.687 17.616 -18.480 1.00 74.32 C ATOM 804 CG1 VAL A 55 20.323 18.978 -17.927 1.00 11.35 C ATOM 805 CG2 VAL A 55 19.578 17.105 -19.387 1.00 3.21 C ATOM 0 H VAL A 55 21.151 19.048 -20.522 1.00 13.21 H new ATOM 0 HA VAL A 55 22.804 18.011 -18.492 1.00 73.54 H new ATOM 0 HB VAL A 55 20.790 16.909 -17.657 1.00 74.32 H new ATOM 0 HG11 VAL A 55 19.361 18.919 -17.418 1.00 11.35 H new ATOM 0 HG12 VAL A 55 21.088 19.300 -17.221 1.00 11.35 H new ATOM 0 HG13 VAL A 55 20.258 19.697 -18.744 1.00 11.35 H new ATOM 0 HG21 VAL A 55 18.639 17.080 -18.834 1.00 3.21 H new ATOM 0 HG22 VAL A 55 19.476 17.768 -20.246 1.00 3.21 H new ATOM 0 HG23 VAL A 55 19.824 16.100 -19.731 1.00 3.21 H new ATOM 815 N GLU A 56 21.982 15.947 -20.911 1.00 10.40 N ATOM 816 CA GLU A 56 22.297 14.659 -21.507 1.00 61.52 C ATOM 817 C GLU A 56 23.758 14.612 -21.952 1.00 34.54 C ATOM 818 O GLU A 56 24.404 13.565 -21.869 1.00 73.34 O ATOM 819 CB GLU A 56 21.347 14.377 -22.667 1.00 74.35 C ATOM 820 CG GLU A 56 19.885 14.356 -22.238 1.00 71.41 C ATOM 821 CD GLU A 56 19.515 13.124 -21.436 1.00 3.14 C ATOM 822 OE1 GLU A 56 19.140 12.103 -22.046 1.00 12.33 O ATOM 823 OE2 GLU A 56 19.577 13.177 -20.192 1.00 13.14 O ATOM 0 H GLU A 56 21.395 16.548 -21.489 1.00 10.40 H new ATOM 0 HA GLU A 56 22.161 13.878 -20.759 1.00 61.52 H new ATOM 0 HB2 GLU A 56 21.485 15.136 -23.437 1.00 74.35 H new ATOM 0 HB3 GLU A 56 21.603 13.418 -23.116 1.00 74.35 H new ATOM 0 HG2 GLU A 56 19.675 15.245 -21.643 1.00 71.41 H new ATOM 0 HG3 GLU A 56 19.252 14.408 -23.124 1.00 71.41 H new ATOM 830 N LYS A 57 24.281 15.750 -22.407 1.00 70.11 N ATOM 831 CA LYS A 57 25.701 15.863 -22.730 1.00 60.22 C ATOM 832 C LYS A 57 26.537 15.544 -21.498 1.00 10.13 C ATOM 833 O LYS A 57 27.455 14.736 -21.562 1.00 34.22 O ATOM 834 CB LYS A 57 26.060 17.274 -23.220 1.00 64.25 C ATOM 835 CG LYS A 57 25.397 17.683 -24.526 1.00 75.40 C ATOM 836 CD LYS A 57 25.655 19.151 -24.827 1.00 11.15 C ATOM 837 CE LYS A 57 27.002 19.365 -25.496 1.00 5.52 C ATOM 838 NZ LYS A 57 26.906 19.278 -26.977 1.00 33.13 N ATOM 0 H LYS A 57 23.744 16.604 -22.560 1.00 70.11 H new ATOM 0 HA LYS A 57 25.914 15.153 -23.529 1.00 60.22 H new ATOM 0 HB2 LYS A 57 25.784 17.993 -22.448 1.00 64.25 H new ATOM 0 HB3 LYS A 57 27.141 17.337 -23.342 1.00 64.25 H new ATOM 0 HG2 LYS A 57 25.779 17.068 -25.341 1.00 75.40 H new ATOM 0 HG3 LYS A 57 24.324 17.503 -24.466 1.00 75.40 H new ATOM 0 HD2 LYS A 57 24.864 19.533 -25.473 1.00 11.15 H new ATOM 0 HD3 LYS A 57 25.615 19.724 -23.901 1.00 11.15 H new ATOM 0 HE2 LYS A 57 27.396 20.342 -25.215 1.00 5.52 H new ATOM 0 HE3 LYS A 57 27.710 18.619 -25.134 1.00 5.52 H new ATOM 0 HZ1 LYS A 57 27.846 19.430 -27.395 1.00 33.13 H new ATOM 0 HZ2 LYS A 57 26.554 18.337 -27.247 1.00 33.13 H new ATOM 0 HZ3 LYS A 57 26.250 20.006 -27.326 1.00 33.13 H new