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 HD1:sc= 0 X(o=0,f=-0.36) USER MOD Set 1.2: A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.43 X(o=-1.4,f=-1.5) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 26 HIS : no HD1:sc= -0.139 K(o=-0.14,f=-3.2!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0.00182 USER MOD Single : A 51 CYS SG : rot 104:sc= 0.624 USER MOD Single : A 57 LYS NZ :NH3+ -149:sc= 0.861 (180deg=-0.559!) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 15 7.203 26.945 -17.815 1.00 10.03 N ATOM 187 CA ALA A 15 8.625 27.202 -17.661 1.00 40.42 C ATOM 188 C ALA A 15 9.299 26.038 -16.941 1.00 10.11 C ATOM 189 O ALA A 15 8.722 25.435 -16.031 1.00 53.33 O ATOM 190 CB ALA A 15 8.856 28.506 -16.912 1.00 42.14 C ATOM 0 HA ALA A 15 9.069 27.297 -18.652 1.00 40.42 H new ATOM 0 HB1 ALA A 15 9.927 28.680 -16.807 1.00 42.14 H new ATOM 0 HB2 ALA A 15 8.407 29.329 -17.468 1.00 42.14 H new ATOM 0 HB3 ALA A 15 8.400 28.444 -15.924 1.00 42.14 H new ATOM 196 N PHE A 16 10.514 25.730 -17.354 1.00 2.14 N ATOM 197 CA PHE A 16 11.268 24.615 -16.797 1.00 60.34 C ATOM 198 C PHE A 16 12.682 25.059 -16.440 1.00 23.33 C ATOM 199 O PHE A 16 13.258 25.913 -17.109 1.00 2.33 O ATOM 200 CB PHE A 16 11.304 23.459 -17.806 1.00 41.43 C ATOM 201 CG PHE A 16 11.317 23.925 -19.239 1.00 42.52 C ATOM 202 CD1 PHE A 16 12.396 24.629 -19.737 1.00 52.44 C ATOM 203 CD2 PHE A 16 10.238 23.683 -20.078 1.00 61.53 C ATOM 204 CE1 PHE A 16 12.405 25.086 -21.034 1.00 24.33 C ATOM 205 CE2 PHE A 16 10.243 24.134 -21.383 1.00 23.23 C ATOM 206 CZ PHE A 16 11.329 24.841 -21.861 1.00 4.31 C ATOM 0 H PHE A 16 11.008 26.243 -18.084 1.00 2.14 H new ATOM 0 HA PHE A 16 10.778 24.272 -15.886 1.00 60.34 H new ATOM 0 HB2 PHE A 16 12.189 22.850 -17.620 1.00 41.43 H new ATOM 0 HB3 PHE A 16 10.437 22.818 -17.646 1.00 41.43 H new ATOM 0 HD1 PHE A 16 13.245 24.823 -19.098 1.00 52.44 H new ATOM 0 HD2 PHE A 16 9.385 23.136 -19.706 1.00 61.53 H new ATOM 0 HE1 PHE A 16 13.256 25.638 -21.405 1.00 24.33 H new ATOM 0 HE2 PHE A 16 9.400 23.935 -22.028 1.00 23.23 H new ATOM 0 HZ PHE A 16 11.335 25.201 -22.879 1.00 4.31 H new ATOM 216 N PHE A 17 13.227 24.497 -15.375 1.00 3.34 N ATOM 217 CA PHE A 17 14.580 24.829 -14.942 1.00 51.42 C ATOM 218 C PHE A 17 15.497 23.622 -15.067 1.00 72.30 C ATOM 219 O PHE A 17 15.034 22.481 -15.157 1.00 3.33 O ATOM 220 CB PHE A 17 14.589 25.294 -13.477 1.00 31.34 C ATOM 221 CG PHE A 17 14.314 26.757 -13.254 1.00 30.40 C ATOM 222 CD1 PHE A 17 13.851 27.568 -14.272 1.00 64.43 C ATOM 223 CD2 PHE A 17 14.529 27.317 -12.006 1.00 72.20 C ATOM 224 CE1 PHE A 17 13.606 28.911 -14.050 1.00 12.45 C ATOM 225 CE2 PHE A 17 14.287 28.657 -11.777 1.00 73.11 C ATOM 226 CZ PHE A 17 13.824 29.455 -12.801 1.00 52.41 C ATOM 0 H PHE A 17 12.755 23.807 -14.791 1.00 3.34 H new ATOM 0 HA PHE A 17 14.937 25.634 -15.585 1.00 51.42 H new ATOM 0 HB2 PHE A 17 13.846 24.716 -12.927 1.00 31.34 H new ATOM 0 HB3 PHE A 17 15.561 25.056 -13.046 1.00 31.34 H new ATOM 0 HD1 PHE A 17 13.678 27.149 -15.252 1.00 64.43 H new ATOM 0 HD2 PHE A 17 14.891 26.696 -11.200 1.00 72.20 H new ATOM 0 HE1 PHE A 17 13.244 29.534 -14.855 1.00 12.45 H new ATOM 0 HE2 PHE A 17 14.460 29.079 -10.798 1.00 73.11 H new ATOM 0 HZ PHE A 17 13.632 30.503 -12.626 1.00 52.41 H new ATOM 236 N VAL A 18 16.798 23.883 -15.058 1.00 4.01 N ATOM 237 CA VAL A 18 17.786 22.817 -15.006 1.00 72.22 C ATOM 238 C VAL A 18 18.110 22.513 -13.549 1.00 33.02 C ATOM 239 O VAL A 18 18.923 23.200 -12.918 1.00 72.11 O ATOM 240 CB VAL A 18 19.082 23.193 -15.760 1.00 32.12 C ATOM 241 CG1 VAL A 18 20.084 22.051 -15.724 1.00 55.43 C ATOM 242 CG2 VAL A 18 18.775 23.584 -17.195 1.00 12.33 C ATOM 0 H VAL A 18 17.192 24.823 -15.086 1.00 4.01 H new ATOM 0 HA VAL A 18 17.366 21.939 -15.496 1.00 72.22 H new ATOM 0 HB VAL A 18 19.526 24.051 -15.255 1.00 32.12 H new ATOM 0 HG11 VAL A 18 20.987 22.342 -16.262 1.00 55.43 H new ATOM 0 HG12 VAL A 18 20.336 21.821 -14.689 1.00 55.43 H new ATOM 0 HG13 VAL A 18 19.649 21.170 -16.196 1.00 55.43 H new ATOM 0 HG21 VAL A 18 19.701 23.845 -17.707 1.00 12.33 H new ATOM 0 HG22 VAL A 18 18.301 22.747 -17.707 1.00 12.33 H new ATOM 0 HG23 VAL A 18 18.102 24.442 -17.202 1.00 12.33 H new ATOM 252 N LEU A 19 17.464 21.492 -13.013 1.00 51.11 N ATOM 253 CA LEU A 19 17.551 21.205 -11.595 1.00 23.23 C ATOM 254 C LEU A 19 18.320 19.918 -11.341 1.00 33.24 C ATOM 255 O LEU A 19 18.041 18.881 -11.948 1.00 54.22 O ATOM 256 CB LEU A 19 16.144 21.102 -10.997 1.00 53.14 C ATOM 257 CG LEU A 19 16.089 21.042 -9.468 1.00 54.41 C ATOM 258 CD1 LEU A 19 16.658 22.317 -8.862 1.00 73.41 C ATOM 259 CD2 LEU A 19 14.661 20.813 -8.999 1.00 25.42 C ATOM 0 H LEU A 19 16.874 20.849 -13.540 1.00 51.11 H new ATOM 0 HA LEU A 19 18.090 22.021 -11.115 1.00 23.23 H new ATOM 0 HB2 LEU A 19 15.560 21.959 -11.332 1.00 53.14 H new ATOM 0 HB3 LEU A 19 15.661 20.211 -11.397 1.00 53.14 H new ATOM 0 HG LEU A 19 16.700 20.204 -9.131 1.00 54.41 H new ATOM 0 HD11 LEU A 19 16.610 22.256 -7.775 1.00 73.41 H new ATOM 0 HD12 LEU A 19 17.696 22.436 -9.174 1.00 73.41 H new ATOM 0 HD13 LEU A 19 16.076 23.173 -9.203 1.00 73.41 H new ATOM 0 HD21 LEU A 19 14.638 20.773 -7.910 1.00 25.42 H new ATOM 0 HD22 LEU A 19 14.029 21.631 -9.345 1.00 25.42 H new ATOM 0 HD23 LEU A 19 14.291 19.871 -9.405 1.00 25.42 H new ATOM 271 N VAL A 20 19.300 20.000 -10.458 1.00 54.31 N ATOM 272 CA VAL A 20 20.052 18.835 -10.020 1.00 1.04 C ATOM 273 C VAL A 20 19.899 18.690 -8.509 1.00 52.45 C ATOM 274 O VAL A 20 19.834 19.688 -7.797 1.00 22.12 O ATOM 275 CB VAL A 20 21.550 18.958 -10.391 1.00 31.22 C ATOM 276 CG1 VAL A 20 22.343 17.754 -9.905 1.00 65.21 C ATOM 277 CG2 VAL A 20 21.714 19.125 -11.892 1.00 44.44 C ATOM 0 H VAL A 20 19.597 20.874 -10.025 1.00 54.31 H new ATOM 0 HA VAL A 20 19.659 17.953 -10.525 1.00 1.04 H new ATOM 0 HB VAL A 20 21.944 19.843 -9.892 1.00 31.22 H new ATOM 0 HG11 VAL A 20 23.391 17.872 -10.182 1.00 65.21 H new ATOM 0 HG12 VAL A 20 22.261 17.678 -8.821 1.00 65.21 H new ATOM 0 HG13 VAL A 20 21.947 16.848 -10.364 1.00 65.21 H new ATOM 0 HG21 VAL A 20 22.773 19.210 -12.135 1.00 44.44 H new ATOM 0 HG22 VAL A 20 21.293 18.259 -12.403 1.00 44.44 H new ATOM 0 HG23 VAL A 20 21.194 20.026 -12.217 1.00 44.44 H new ATOM 287 N ASN A 21 19.820 17.462 -8.025 1.00 13.51 N ATOM 288 CA ASN A 21 19.615 17.220 -6.599 1.00 61.42 C ATOM 289 C ASN A 21 20.769 16.412 -6.024 1.00 15.32 C ATOM 290 O ASN A 21 21.794 16.223 -6.681 1.00 60.15 O ATOM 291 CB ASN A 21 18.288 16.486 -6.361 1.00 40.23 C ATOM 292 CG ASN A 21 17.071 17.327 -6.705 1.00 14.14 C ATOM 293 OD1 ASN A 21 16.524 18.032 -5.854 1.00 1.33 O ATOM 294 ND2 ASN A 21 16.631 17.247 -7.950 1.00 30.15 N ATOM 0 H ASN A 21 19.894 16.618 -8.592 1.00 13.51 H new ATOM 0 HA ASN A 21 19.576 18.184 -6.092 1.00 61.42 H new ATOM 0 HB2 ASN A 21 18.272 15.574 -6.958 1.00 40.23 H new ATOM 0 HB3 ASN A 21 18.229 16.184 -5.315 1.00 40.23 H new ATOM 0 HD21 ASN A 21 15.810 17.781 -8.236 1.00 30.15 H new ATOM 0 HD22 ASN A 21 17.113 16.652 -8.624 1.00 30.15 H new ATOM 301 N ASP A 22 20.594 15.934 -4.801 1.00 31.34 N ATOM 302 CA ASP A 22 21.627 15.180 -4.106 1.00 71.21 C ATOM 303 C ASP A 22 21.877 13.833 -4.781 1.00 5.13 C ATOM 304 O ASP A 22 23.026 13.433 -4.970 1.00 75.41 O ATOM 305 CB ASP A 22 21.245 14.991 -2.630 1.00 63.32 C ATOM 306 CG ASP A 22 19.969 14.189 -2.421 1.00 13.22 C ATOM 307 OD1 ASP A 22 19.055 14.269 -3.271 1.00 22.11 O ATOM 308 OD2 ASP A 22 19.882 13.470 -1.404 1.00 4.44 O ATOM 0 H ASP A 22 19.736 16.057 -4.264 1.00 31.34 H new ATOM 0 HA ASP A 22 22.555 15.749 -4.154 1.00 71.21 H new ATOM 0 HB2 ASP A 22 22.065 14.492 -2.114 1.00 63.32 H new ATOM 0 HB3 ASP A 22 21.127 15.971 -2.167 1.00 63.32 H new ATOM 313 N GLU A 23 20.810 13.131 -5.132 1.00 75.54 N ATOM 314 CA GLU A 23 20.940 11.885 -5.877 1.00 32.45 C ATOM 315 C GLU A 23 20.355 12.004 -7.273 1.00 53.52 C ATOM 316 O GLU A 23 20.484 11.092 -8.086 1.00 4.33 O ATOM 317 CB GLU A 23 20.267 10.730 -5.148 1.00 55.34 C ATOM 318 CG GLU A 23 20.958 10.323 -3.865 1.00 3.05 C ATOM 319 CD GLU A 23 20.729 8.862 -3.559 1.00 72.14 C ATOM 320 OE1 GLU A 23 21.526 8.022 -4.040 1.00 41.22 O ATOM 321 OE2 GLU A 23 19.744 8.539 -2.866 1.00 42.25 O ATOM 0 H GLU A 23 19.850 13.399 -4.915 1.00 75.54 H new ATOM 0 HA GLU A 23 22.008 11.682 -5.959 1.00 32.45 H new ATOM 0 HB2 GLU A 23 19.238 11.008 -4.921 1.00 55.34 H new ATOM 0 HB3 GLU A 23 20.225 9.869 -5.815 1.00 55.34 H new ATOM 0 HG2 GLU A 23 22.028 10.516 -3.948 1.00 3.05 H new ATOM 0 HG3 GLU A 23 20.587 10.932 -3.041 1.00 3.05 H new ATOM 328 N ASP A 24 19.705 13.118 -7.552 1.00 13.53 N ATOM 329 CA ASP A 24 19.099 13.322 -8.857 1.00 20.35 C ATOM 330 C ASP A 24 20.078 14.038 -9.768 1.00 53.33 C ATOM 331 O ASP A 24 20.314 15.235 -9.621 1.00 63.23 O ATOM 332 CB ASP A 24 17.788 14.100 -8.730 1.00 43.45 C ATOM 333 CG ASP A 24 16.753 13.339 -7.921 1.00 72.21 C ATOM 334 OD1 ASP A 24 16.038 12.499 -8.502 1.00 52.14 O ATOM 335 OD2 ASP A 24 16.666 13.556 -6.693 1.00 61.12 O ATOM 0 H ASP A 24 19.583 13.892 -6.899 1.00 13.53 H new ATOM 0 HA ASP A 24 18.862 12.353 -9.296 1.00 20.35 H new ATOM 0 HB2 ASP A 24 17.982 15.063 -8.257 1.00 43.45 H new ATOM 0 HB3 ASP A 24 17.391 14.307 -9.724 1.00 43.45 H new ATOM 340 N GLN A 25 20.639 13.287 -10.706 1.00 74.12 N ATOM 341 CA GLN A 25 21.765 13.747 -11.513 1.00 5.14 C ATOM 342 C GLN A 25 21.373 14.905 -12.422 1.00 61.33 C ATOM 343 O GLN A 25 22.118 15.872 -12.564 1.00 2.43 O ATOM 344 CB GLN A 25 22.314 12.588 -12.349 1.00 50.45 C ATOM 345 CG GLN A 25 22.595 11.329 -11.539 1.00 62.10 C ATOM 346 CD GLN A 25 23.656 11.529 -10.477 1.00 4.10 C ATOM 347 OE1 GLN A 25 24.578 12.325 -10.639 1.00 73.34 O ATOM 348 NE2 GLN A 25 23.533 10.798 -9.380 1.00 42.45 N ATOM 0 H GLN A 25 20.328 12.342 -10.930 1.00 74.12 H new ATOM 0 HA GLN A 25 22.537 14.107 -10.833 1.00 5.14 H new ATOM 0 HB2 GLN A 25 21.600 12.350 -13.138 1.00 50.45 H new ATOM 0 HB3 GLN A 25 23.234 12.908 -12.838 1.00 50.45 H new ATOM 0 HG2 GLN A 25 21.672 10.997 -11.064 1.00 62.10 H new ATOM 0 HG3 GLN A 25 22.911 10.533 -12.214 1.00 62.10 H new ATOM 0 HE21 GLN A 25 22.752 10.148 -9.285 1.00 42.45 H new ATOM 0 HE22 GLN A 25 24.219 10.884 -8.630 1.00 42.45 H new ATOM 357 N HIS A 26 20.216 14.798 -13.055 1.00 20.14 N ATOM 358 CA HIS A 26 19.721 15.867 -13.912 1.00 44.33 C ATOM 359 C HIS A 26 18.220 15.736 -14.122 1.00 25.54 C ATOM 360 O HIS A 26 17.722 14.670 -14.474 1.00 2.13 O ATOM 361 CB HIS A 26 20.463 15.883 -15.263 1.00 1.43 C ATOM 362 CG HIS A 26 20.374 14.612 -16.065 1.00 15.33 C ATOM 363 ND1 HIS A 26 21.287 13.589 -15.957 1.00 25.13 N ATOM 364 CD2 HIS A 26 19.504 14.230 -17.029 1.00 31.34 C ATOM 365 CE1 HIS A 26 20.985 12.639 -16.820 1.00 13.51 C ATOM 366 NE2 HIS A 26 19.907 13.001 -17.490 1.00 71.22 N ATOM 0 H HIS A 26 19.603 13.985 -12.993 1.00 20.14 H new ATOM 0 HA HIS A 26 19.915 16.816 -13.412 1.00 44.33 H new ATOM 0 HB2 HIS A 26 20.068 16.701 -15.865 1.00 1.43 H new ATOM 0 HB3 HIS A 26 21.514 16.103 -15.078 1.00 1.43 H new ATOM 0 HD2 HIS A 26 18.648 14.791 -17.373 1.00 31.34 H new ATOM 0 HE1 HIS A 26 21.530 11.717 -16.956 1.00 13.51 H new ATOM 0 HE2 HIS A 26 19.451 12.460 -18.225 1.00 71.22 H new ATOM 375 N SER A 27 17.496 16.817 -13.877 1.00 70.05 N ATOM 376 CA SER A 27 16.053 16.819 -14.045 1.00 44.25 C ATOM 377 C SER A 27 15.566 18.158 -14.585 1.00 53.24 C ATOM 378 O SER A 27 16.015 19.222 -14.149 1.00 54.43 O ATOM 379 CB SER A 27 15.373 16.516 -12.705 1.00 40.02 C ATOM 380 OG SER A 27 15.820 15.278 -12.179 1.00 42.35 O ATOM 0 H SER A 27 17.886 17.705 -13.561 1.00 70.05 H new ATOM 0 HA SER A 27 15.791 16.046 -14.768 1.00 44.25 H new ATOM 0 HB2 SER A 27 15.586 17.315 -11.995 1.00 40.02 H new ATOM 0 HB3 SER A 27 14.292 16.489 -12.839 1.00 40.02 H new ATOM 0 HG SER A 27 15.374 15.106 -11.323 1.00 42.35 H new ATOM 386 N LEU A 28 14.669 18.096 -15.557 1.00 62.10 N ATOM 387 CA LEU A 28 14.003 19.286 -16.059 1.00 50.32 C ATOM 388 C LEU A 28 12.742 19.524 -15.241 1.00 31.11 C ATOM 389 O LEU A 28 11.733 18.843 -15.420 1.00 61.20 O ATOM 390 CB LEU A 28 13.681 19.153 -17.555 1.00 53.12 C ATOM 391 CG LEU A 28 14.805 19.580 -18.515 1.00 43.24 C ATOM 392 CD1 LEU A 28 15.066 21.070 -18.386 1.00 11.32 C ATOM 393 CD2 LEU A 28 16.084 18.793 -18.255 1.00 22.11 C ATOM 0 H LEU A 28 14.385 17.230 -16.015 1.00 62.10 H new ATOM 0 HA LEU A 28 14.667 20.144 -15.955 1.00 50.32 H new ATOM 0 HB2 LEU A 28 13.425 18.114 -17.763 1.00 53.12 H new ATOM 0 HB3 LEU A 28 12.795 19.749 -17.773 1.00 53.12 H new ATOM 0 HG LEU A 28 14.480 19.363 -19.533 1.00 43.24 H new ATOM 0 HD11 LEU A 28 15.863 21.360 -19.070 1.00 11.32 H new ATOM 0 HD12 LEU A 28 14.158 21.621 -18.632 1.00 11.32 H new ATOM 0 HD13 LEU A 28 15.364 21.300 -17.363 1.00 11.32 H new ATOM 0 HD21 LEU A 28 16.859 19.118 -18.949 1.00 22.11 H new ATOM 0 HD22 LEU A 28 16.417 18.968 -17.232 1.00 22.11 H new ATOM 0 HD23 LEU A 28 15.892 17.730 -18.397 1.00 22.11 H new ATOM 405 N TRP A 29 12.819 20.476 -14.330 1.00 50.34 N ATOM 406 CA TRP A 29 11.769 20.675 -13.345 1.00 20.41 C ATOM 407 C TRP A 29 10.965 21.933 -13.652 1.00 32.24 C ATOM 408 O TRP A 29 11.534 23.011 -13.822 1.00 74.10 O ATOM 409 CB TRP A 29 12.395 20.764 -11.948 1.00 43.11 C ATOM 410 CG TRP A 29 11.397 20.886 -10.832 1.00 62.11 C ATOM 411 CD1 TRP A 29 11.098 22.014 -10.123 1.00 23.24 C ATOM 412 CD2 TRP A 29 10.582 19.841 -10.289 1.00 74.32 C ATOM 413 NE1 TRP A 29 10.133 21.739 -9.184 1.00 60.32 N ATOM 414 CE2 TRP A 29 9.801 20.412 -9.264 1.00 25.15 C ATOM 415 CE3 TRP A 29 10.429 18.482 -10.574 1.00 12.00 C ATOM 416 CZ2 TRP A 29 8.886 19.668 -8.523 1.00 50.34 C ATOM 417 CZ3 TRP A 29 9.521 17.745 -9.837 1.00 73.52 C ATOM 418 CH2 TRP A 29 8.759 18.340 -8.823 1.00 70.13 C ATOM 0 H TRP A 29 13.600 21.127 -14.251 1.00 50.34 H new ATOM 0 HA TRP A 29 11.084 19.828 -13.381 1.00 20.41 H new ATOM 0 HB2 TRP A 29 13.006 19.877 -11.779 1.00 43.11 H new ATOM 0 HB3 TRP A 29 13.065 21.623 -11.917 1.00 43.11 H new ATOM 0 HD1 TRP A 29 11.553 22.981 -10.278 1.00 23.24 H new ATOM 0 HE1 TRP A 29 9.730 22.413 -8.533 1.00 60.32 H new ATOM 0 HE3 TRP A 29 11.010 18.016 -11.356 1.00 12.00 H new ATOM 0 HZ2 TRP A 29 8.298 20.123 -7.740 1.00 50.34 H new ATOM 0 HZ3 TRP A 29 9.397 16.693 -10.046 1.00 73.52 H new ATOM 0 HH2 TRP A 29 8.057 17.737 -8.267 1.00 70.13 H new ATOM 429 N PRO A 30 9.633 21.797 -13.748 1.00 72.53 N ATOM 430 CA PRO A 30 8.736 22.925 -14.006 1.00 63.44 C ATOM 431 C PRO A 30 8.776 23.961 -12.888 1.00 0.24 C ATOM 432 O PRO A 30 8.646 23.632 -11.710 1.00 73.54 O ATOM 433 CB PRO A 30 7.346 22.283 -14.097 1.00 4.34 C ATOM 434 CG PRO A 30 7.478 20.963 -13.416 1.00 3.34 C ATOM 435 CD PRO A 30 8.901 20.528 -13.619 1.00 51.14 C ATOM 0 HA PRO A 30 9.020 23.466 -14.909 1.00 63.44 H new ATOM 0 HB2 PRO A 30 6.593 22.903 -13.610 1.00 4.34 H new ATOM 0 HB3 PRO A 30 7.036 22.161 -15.135 1.00 4.34 H new ATOM 0 HG2 PRO A 30 7.244 21.047 -12.355 1.00 3.34 H new ATOM 0 HG3 PRO A 30 6.785 20.236 -13.838 1.00 3.34 H new ATOM 0 HD2 PRO A 30 9.265 19.939 -12.777 1.00 51.14 H new ATOM 0 HD3 PRO A 30 9.009 19.910 -14.511 1.00 51.14 H new ATOM 443 N VAL A 31 8.930 25.218 -13.279 1.00 5.34 N ATOM 444 CA VAL A 31 9.050 26.330 -12.336 1.00 31.12 C ATOM 445 C VAL A 31 7.773 26.498 -11.512 1.00 22.24 C ATOM 446 O VAL A 31 7.797 27.008 -10.392 1.00 72.24 O ATOM 447 CB VAL A 31 9.355 27.645 -13.093 1.00 4.33 C ATOM 448 CG1 VAL A 31 9.622 28.801 -12.142 1.00 70.22 C ATOM 449 CG2 VAL A 31 10.533 27.450 -14.029 1.00 74.32 C ATOM 0 H VAL A 31 8.976 25.500 -14.258 1.00 5.34 H new ATOM 0 HA VAL A 31 9.872 26.102 -11.657 1.00 31.12 H new ATOM 0 HB VAL A 31 8.470 27.900 -13.676 1.00 4.33 H new ATOM 0 HG11 VAL A 31 9.831 29.704 -12.716 1.00 70.22 H new ATOM 0 HG12 VAL A 31 8.746 28.965 -11.514 1.00 70.22 H new ATOM 0 HG13 VAL A 31 10.480 28.564 -11.513 1.00 70.22 H new ATOM 0 HG21 VAL A 31 10.737 28.382 -14.556 1.00 74.32 H new ATOM 0 HG22 VAL A 31 11.411 27.159 -13.453 1.00 74.32 H new ATOM 0 HG23 VAL A 31 10.298 26.669 -14.752 1.00 74.32 H new ATOM 459 N PHE A 32 6.659 26.034 -12.066 1.00 43.21 N ATOM 460 CA PHE A 32 5.365 26.163 -11.409 1.00 54.23 C ATOM 461 C PHE A 32 5.108 24.996 -10.459 1.00 21.23 C ATOM 462 O PHE A 32 4.021 24.864 -9.897 1.00 40.43 O ATOM 463 CB PHE A 32 4.249 26.257 -12.451 1.00 43.03 C ATOM 464 CG PHE A 32 4.401 27.433 -13.372 1.00 53.00 C ATOM 465 CD1 PHE A 32 3.961 28.689 -12.986 1.00 61.21 C ATOM 466 CD2 PHE A 32 4.993 27.285 -14.617 1.00 4.02 C ATOM 467 CE1 PHE A 32 4.106 29.776 -13.827 1.00 63.22 C ATOM 468 CE2 PHE A 32 5.141 28.368 -15.460 1.00 34.13 C ATOM 469 CZ PHE A 32 4.699 29.616 -15.065 1.00 44.13 C ATOM 0 H PHE A 32 6.627 25.564 -12.971 1.00 43.21 H new ATOM 0 HA PHE A 32 5.376 27.079 -10.819 1.00 54.23 H new ATOM 0 HB2 PHE A 32 4.233 25.341 -13.041 1.00 43.03 H new ATOM 0 HB3 PHE A 32 3.288 26.325 -11.941 1.00 43.03 H new ATOM 0 HD1 PHE A 32 3.500 28.820 -12.018 1.00 61.21 H new ATOM 0 HD2 PHE A 32 5.342 26.312 -14.930 1.00 4.02 H new ATOM 0 HE1 PHE A 32 3.756 30.750 -13.517 1.00 63.22 H new ATOM 0 HE2 PHE A 32 5.602 28.240 -16.428 1.00 34.13 H new ATOM 0 HZ PHE A 32 4.817 30.465 -15.722 1.00 44.13 H new ATOM 479 N ALA A 33 6.114 24.154 -10.281 1.00 62.53 N ATOM 480 CA ALA A 33 6.023 23.047 -9.346 1.00 73.21 C ATOM 481 C ALA A 33 6.884 23.329 -8.123 1.00 14.11 C ATOM 482 O ALA A 33 8.042 23.734 -8.250 1.00 13.22 O ATOM 483 CB ALA A 33 6.440 21.746 -10.013 1.00 74.20 C ATOM 0 H ALA A 33 7.005 24.218 -10.774 1.00 62.53 H new ATOM 0 HA ALA A 33 4.987 22.941 -9.025 1.00 73.21 H new ATOM 0 HB1 ALA A 33 6.365 20.929 -9.296 1.00 74.20 H new ATOM 0 HB2 ALA A 33 5.785 21.546 -10.861 1.00 74.20 H new ATOM 0 HB3 ALA A 33 7.469 21.829 -10.361 1.00 74.20 H new ATOM 489 N ASP A 34 6.303 23.134 -6.944 1.00 73.54 N ATOM 490 CA ASP A 34 6.990 23.413 -5.687 1.00 12.01 C ATOM 491 C ASP A 34 8.289 22.628 -5.585 1.00 25.54 C ATOM 492 O ASP A 34 8.305 21.407 -5.749 1.00 43.40 O ATOM 493 CB ASP A 34 6.092 23.081 -4.495 1.00 72.34 C ATOM 494 CG ASP A 34 4.866 23.968 -4.430 1.00 35.13 C ATOM 495 OD1 ASP A 34 4.995 25.144 -4.046 1.00 51.51 O ATOM 496 OD2 ASP A 34 3.760 23.488 -4.760 1.00 44.20 O ATOM 0 H ASP A 34 5.352 22.782 -6.832 1.00 73.54 H new ATOM 0 HA ASP A 34 7.225 24.477 -5.670 1.00 12.01 H new ATOM 0 HB2 ASP A 34 5.780 22.039 -4.558 1.00 72.34 H new ATOM 0 HB3 ASP A 34 6.663 23.187 -3.573 1.00 72.34 H new ATOM 501 N ILE A 35 9.371 23.337 -5.307 1.00 23.41 N ATOM 502 CA ILE A 35 10.691 22.732 -5.248 1.00 54.34 C ATOM 503 C ILE A 35 11.015 22.308 -3.814 1.00 65.45 C ATOM 504 O ILE A 35 10.812 23.082 -2.873 1.00 14.24 O ATOM 505 CB ILE A 35 11.774 23.712 -5.759 1.00 10.14 C ATOM 506 CG1 ILE A 35 11.360 24.316 -7.105 1.00 72.42 C ATOM 507 CG2 ILE A 35 13.112 23.008 -5.894 1.00 64.03 C ATOM 508 CD1 ILE A 35 12.363 25.301 -7.669 1.00 60.24 C ATOM 0 H ILE A 35 9.360 24.339 -5.117 1.00 23.41 H new ATOM 0 HA ILE A 35 10.687 21.853 -5.892 1.00 54.34 H new ATOM 0 HB ILE A 35 11.875 24.516 -5.030 1.00 10.14 H new ATOM 0 HG12 ILE A 35 11.213 23.510 -7.824 1.00 72.42 H new ATOM 0 HG13 ILE A 35 10.399 24.818 -6.987 1.00 72.42 H new ATOM 0 HG21 ILE A 35 13.860 23.714 -6.255 1.00 64.03 H new ATOM 0 HG22 ILE A 35 13.418 22.619 -4.923 1.00 64.03 H new ATOM 0 HG23 ILE A 35 13.020 22.184 -6.602 1.00 64.03 H new ATOM 0 HD11 ILE A 35 11.999 25.685 -8.622 1.00 60.24 H new ATOM 0 HD12 ILE A 35 12.493 26.128 -6.971 1.00 60.24 H new ATOM 0 HD13 ILE A 35 13.319 24.800 -7.821 1.00 60.24 H new ATOM 520 N PRO A 36 11.504 21.068 -3.634 1.00 20.01 N ATOM 521 CA PRO A 36 11.882 20.520 -2.316 1.00 12.02 C ATOM 522 C PRO A 36 13.148 21.183 -1.743 1.00 43.41 C ATOM 523 O PRO A 36 13.409 22.358 -2.002 1.00 52.44 O ATOM 524 CB PRO A 36 12.122 19.036 -2.633 1.00 34.45 C ATOM 525 CG PRO A 36 12.526 19.015 -4.062 1.00 42.11 C ATOM 526 CD PRO A 36 11.723 20.093 -4.721 1.00 44.21 C ATOM 0 HA PRO A 36 11.123 20.692 -1.553 1.00 12.02 H new ATOM 0 HB2 PRO A 36 12.900 18.616 -1.996 1.00 34.45 H new ATOM 0 HB3 PRO A 36 11.221 18.445 -2.468 1.00 34.45 H new ATOM 0 HG2 PRO A 36 13.595 19.200 -4.170 1.00 42.11 H new ATOM 0 HG3 PRO A 36 12.323 18.044 -4.513 1.00 42.11 H new ATOM 0 HD2 PRO A 36 12.259 20.539 -5.559 1.00 44.21 H new ATOM 0 HD3 PRO A 36 10.781 19.710 -5.113 1.00 44.21 H new ATOM 534 N ALA A 37 13.909 20.456 -0.929 1.00 32.34 N ATOM 535 CA ALA A 37 15.194 20.946 -0.444 1.00 62.32 C ATOM 536 C ALA A 37 16.288 19.911 -0.700 1.00 3.44 C ATOM 537 O ALA A 37 16.051 18.709 -0.584 1.00 34.45 O ATOM 538 CB ALA A 37 15.113 21.283 1.038 1.00 21.30 C ATOM 0 H ALA A 37 13.658 19.527 -0.592 1.00 32.34 H new ATOM 0 HA ALA A 37 15.445 21.856 -0.988 1.00 62.32 H new ATOM 0 HB1 ALA A 37 16.081 21.647 1.382 1.00 21.30 H new ATOM 0 HB2 ALA A 37 14.359 22.054 1.195 1.00 21.30 H new ATOM 0 HB3 ALA A 37 14.841 20.390 1.600 1.00 21.30 H new ATOM 544 N GLY A 38 17.480 20.378 -1.050 1.00 61.52 N ATOM 545 CA GLY A 38 18.566 19.472 -1.376 1.00 71.31 C ATOM 546 C GLY A 38 18.904 19.518 -2.852 1.00 52.02 C ATOM 547 O GLY A 38 19.344 18.528 -3.433 1.00 65.45 O ATOM 0 H GLY A 38 17.715 21.369 -1.114 1.00 61.52 H new ATOM 0 HA2 GLY A 38 19.448 19.734 -0.792 1.00 71.31 H new ATOM 0 HA3 GLY A 38 18.289 18.455 -1.097 1.00 71.31 H new ATOM 551 N TRP A 39 18.684 20.677 -3.455 1.00 1.04 N ATOM 552 CA TRP A 39 18.826 20.838 -4.893 1.00 71.10 C ATOM 553 C TRP A 39 19.826 21.929 -5.246 1.00 53.52 C ATOM 554 O TRP A 39 20.311 22.663 -4.382 1.00 43.22 O ATOM 555 CB TRP A 39 17.470 21.178 -5.514 1.00 61.05 C ATOM 556 CG TRP A 39 16.760 22.301 -4.815 1.00 75.23 C ATOM 557 CD1 TRP A 39 15.799 22.179 -3.861 1.00 40.04 C ATOM 558 CD2 TRP A 39 16.954 23.713 -5.006 1.00 15.24 C ATOM 559 NE1 TRP A 39 15.384 23.416 -3.445 1.00 74.21 N ATOM 560 CE2 TRP A 39 16.075 24.373 -4.130 1.00 52.15 C ATOM 561 CE3 TRP A 39 17.783 24.481 -5.827 1.00 41.43 C ATOM 562 CZ2 TRP A 39 15.996 25.759 -4.050 1.00 4.21 C ATOM 563 CZ3 TRP A 39 17.705 25.861 -5.746 1.00 21.35 C ATOM 564 CH2 TRP A 39 16.818 26.484 -4.863 1.00 62.42 C ATOM 0 H TRP A 39 18.404 21.526 -2.965 1.00 1.04 H new ATOM 0 HA TRP A 39 19.198 19.895 -5.293 1.00 71.10 H new ATOM 0 HB2 TRP A 39 17.615 21.445 -6.561 1.00 61.05 H new ATOM 0 HB3 TRP A 39 16.837 20.291 -5.496 1.00 61.05 H new ATOM 0 HD1 TRP A 39 15.418 21.241 -3.485 1.00 40.04 H new ATOM 0 HE1 TRP A 39 14.672 23.594 -2.736 1.00 74.21 H new ATOM 0 HE3 TRP A 39 18.471 24.008 -6.512 1.00 41.43 H new ATOM 0 HZ2 TRP A 39 15.310 26.243 -3.370 1.00 4.21 H new ATOM 0 HZ3 TRP A 39 18.340 26.466 -6.376 1.00 21.35 H new ATOM 0 HH2 TRP A 39 16.783 27.563 -4.823 1.00 62.42 H new ATOM 575 N ARG A 40 20.123 22.022 -6.530 1.00 15.10 N ATOM 576 CA ARG A 40 20.964 23.074 -7.065 1.00 61.03 C ATOM 577 C ARG A 40 20.513 23.401 -8.485 1.00 54.24 C ATOM 578 O ARG A 40 20.411 22.512 -9.334 1.00 13.25 O ATOM 579 CB ARG A 40 22.435 22.631 -7.033 1.00 5.24 C ATOM 580 CG ARG A 40 23.416 23.651 -7.596 1.00 52.34 C ATOM 581 CD ARG A 40 23.703 23.398 -9.066 1.00 31.33 C ATOM 582 NE ARG A 40 24.630 24.381 -9.621 1.00 23.32 N ATOM 583 CZ ARG A 40 25.808 24.080 -10.167 1.00 30.25 C ATOM 584 NH1 ARG A 40 26.214 22.817 -10.247 1.00 71.53 N ATOM 585 NH2 ARG A 40 26.575 25.051 -10.642 1.00 14.54 N ATOM 0 H ARG A 40 19.785 21.365 -7.233 1.00 15.10 H new ATOM 0 HA ARG A 40 20.873 23.974 -6.457 1.00 61.03 H new ATOM 0 HB2 ARG A 40 22.712 22.410 -6.002 1.00 5.24 H new ATOM 0 HB3 ARG A 40 22.534 21.703 -7.595 1.00 5.24 H new ATOM 0 HG2 ARG A 40 23.010 24.655 -7.471 1.00 52.34 H new ATOM 0 HG3 ARG A 40 24.347 23.612 -7.031 1.00 52.34 H new ATOM 0 HD2 ARG A 40 24.120 22.398 -9.187 1.00 31.33 H new ATOM 0 HD3 ARG A 40 22.769 23.424 -9.627 1.00 31.33 H new ATOM 0 HE ARG A 40 24.358 25.363 -9.589 1.00 23.32 H new ATOM 0 HH11 ARG A 40 25.622 22.067 -9.889 1.00 71.53 H new ATOM 0 HH12 ARG A 40 27.117 22.597 -10.667 1.00 71.53 H new ATOM 0 HH21 ARG A 40 26.262 26.020 -10.588 1.00 14.54 H new ATOM 0 HH22 ARG A 40 27.478 24.829 -11.061 1.00 14.54 H new ATOM 599 N VAL A 41 20.222 24.669 -8.736 1.00 40.24 N ATOM 600 CA VAL A 41 19.774 25.095 -10.053 1.00 71.24 C ATOM 601 C VAL A 41 20.975 25.443 -10.922 1.00 31.12 C ATOM 602 O VAL A 41 21.660 26.438 -10.684 1.00 65.41 O ATOM 603 CB VAL A 41 18.820 26.312 -9.977 1.00 61.45 C ATOM 604 CG1 VAL A 41 18.429 26.781 -11.369 1.00 25.00 C ATOM 605 CG2 VAL A 41 17.579 25.972 -9.169 1.00 14.32 C ATOM 0 H VAL A 41 20.288 25.418 -8.047 1.00 40.24 H new ATOM 0 HA VAL A 41 19.222 24.265 -10.494 1.00 71.24 H new ATOM 0 HB VAL A 41 19.349 27.123 -9.476 1.00 61.45 H new ATOM 0 HG11 VAL A 41 17.759 27.637 -11.290 1.00 25.00 H new ATOM 0 HG12 VAL A 41 19.324 27.071 -11.920 1.00 25.00 H new ATOM 0 HG13 VAL A 41 17.924 25.972 -11.897 1.00 25.00 H new ATOM 0 HG21 VAL A 41 16.922 26.841 -9.128 1.00 14.32 H new ATOM 0 HG22 VAL A 41 17.054 25.142 -9.641 1.00 14.32 H new ATOM 0 HG23 VAL A 41 17.870 25.689 -8.157 1.00 14.32 H new ATOM 615 N VAL A 42 21.236 24.614 -11.923 1.00 40.32 N ATOM 616 CA VAL A 42 22.392 24.816 -12.782 1.00 63.24 C ATOM 617 C VAL A 42 22.128 25.950 -13.765 1.00 50.15 C ATOM 618 O VAL A 42 23.014 26.749 -14.065 1.00 15.22 O ATOM 619 CB VAL A 42 22.755 23.533 -13.559 1.00 42.14 C ATOM 620 CG1 VAL A 42 24.032 23.731 -14.359 1.00 23.52 C ATOM 621 CG2 VAL A 42 22.893 22.356 -12.608 1.00 52.31 C ATOM 0 H VAL A 42 20.667 23.801 -12.159 1.00 40.32 H new ATOM 0 HA VAL A 42 23.234 25.076 -12.141 1.00 63.24 H new ATOM 0 HB VAL A 42 21.948 23.316 -14.259 1.00 42.14 H new ATOM 0 HG11 VAL A 42 24.269 22.814 -14.899 1.00 23.52 H new ATOM 0 HG12 VAL A 42 23.893 24.545 -15.070 1.00 23.52 H new ATOM 0 HG13 VAL A 42 24.851 23.976 -13.683 1.00 23.52 H new ATOM 0 HG21 VAL A 42 23.149 21.460 -13.173 1.00 52.31 H new ATOM 0 HG22 VAL A 42 23.679 22.565 -11.883 1.00 52.31 H new ATOM 0 HG23 VAL A 42 21.950 22.198 -12.085 1.00 52.31 H new ATOM 631 N HIS A 43 20.895 26.020 -14.250 1.00 32.14 N ATOM 632 CA HIS A 43 20.489 27.062 -15.184 1.00 42.41 C ATOM 633 C HIS A 43 18.996 27.325 -15.072 1.00 1.25 C ATOM 634 O HIS A 43 18.227 26.422 -14.737 1.00 24.14 O ATOM 635 CB HIS A 43 20.849 26.682 -16.625 1.00 4.00 C ATOM 636 CG HIS A 43 22.194 27.195 -17.055 1.00 10.14 C ATOM 637 ND1 HIS A 43 23.339 26.426 -17.063 1.00 72.12 N ATOM 638 CD2 HIS A 43 22.569 28.424 -17.476 1.00 61.44 C ATOM 639 CE1 HIS A 43 24.357 27.166 -17.469 1.00 25.41 C ATOM 640 NE2 HIS A 43 23.916 28.384 -17.725 1.00 3.32 N ATOM 0 H HIS A 43 20.154 25.362 -14.010 1.00 32.14 H new ATOM 0 HA HIS A 43 21.029 27.972 -14.924 1.00 42.41 H new ATOM 0 HB2 HIS A 43 20.834 25.596 -16.722 1.00 4.00 H new ATOM 0 HB3 HIS A 43 20.086 27.073 -17.298 1.00 4.00 H new ATOM 0 HD2 HIS A 43 21.924 29.282 -17.595 1.00 61.44 H new ATOM 0 HE1 HIS A 43 25.378 26.830 -17.574 1.00 25.41 H new ATOM 0 HE2 HIS A 43 24.484 29.165 -18.053 1.00 3.32 H new ATOM 649 N GLY A 44 18.603 28.565 -15.347 1.00 64.42 N ATOM 650 CA GLY A 44 17.204 28.939 -15.295 1.00 40.31 C ATOM 651 C GLY A 44 16.419 28.412 -16.476 1.00 11.43 C ATOM 652 O GLY A 44 16.828 27.441 -17.117 1.00 14.32 O ATOM 0 H GLY A 44 19.236 29.322 -15.607 1.00 64.42 H new ATOM 0 HA2 GLY A 44 16.764 28.560 -14.372 1.00 40.31 H new ATOM 0 HA3 GLY A 44 17.123 30.026 -15.264 1.00 40.31 H new ATOM 656 N GLU A 45 15.297 29.052 -16.775 1.00 41.53 N ATOM 657 CA GLU A 45 14.443 28.588 -17.851 1.00 24.13 C ATOM 658 C GLU A 45 15.013 28.973 -19.210 1.00 75.21 C ATOM 659 O GLU A 45 14.853 30.101 -19.687 1.00 73.32 O ATOM 660 CB GLU A 45 13.000 29.089 -17.684 1.00 41.13 C ATOM 661 CG GLU A 45 12.878 30.551 -17.289 1.00 22.15 C ATOM 662 CD GLU A 45 11.445 31.032 -17.296 1.00 40.03 C ATOM 663 OE1 GLU A 45 10.891 31.229 -18.395 1.00 54.25 O ATOM 664 OE2 GLU A 45 10.864 31.210 -16.207 1.00 61.15 O ATOM 0 H GLU A 45 14.962 29.885 -16.291 1.00 41.53 H new ATOM 0 HA GLU A 45 14.414 27.500 -17.801 1.00 24.13 H new ATOM 0 HB2 GLU A 45 12.465 28.934 -18.621 1.00 41.13 H new ATOM 0 HB3 GLU A 45 12.503 28.480 -16.929 1.00 41.13 H new ATOM 0 HG2 GLU A 45 13.301 30.692 -16.294 1.00 22.15 H new ATOM 0 HG3 GLU A 45 13.466 31.160 -17.975 1.00 22.15 H new ATOM 671 N ALA A 46 15.695 28.015 -19.808 1.00 42.34 N ATOM 672 CA ALA A 46 16.266 28.161 -21.134 1.00 4.43 C ATOM 673 C ALA A 46 15.663 27.112 -22.055 1.00 3.13 C ATOM 674 O ALA A 46 15.011 26.192 -21.574 1.00 72.05 O ATOM 675 CB ALA A 46 17.780 28.026 -21.082 1.00 74.23 C ATOM 0 H ALA A 46 15.870 27.104 -19.383 1.00 42.34 H new ATOM 0 HA ALA A 46 16.034 29.153 -21.520 1.00 4.43 H new ATOM 0 HB1 ALA A 46 18.190 28.138 -22.086 1.00 74.23 H new ATOM 0 HB2 ALA A 46 18.192 28.799 -20.433 1.00 74.23 H new ATOM 0 HB3 ALA A 46 18.044 27.044 -20.690 1.00 74.23 H new ATOM 681 N SER A 47 15.861 27.271 -23.363 1.00 52.43 N ATOM 682 CA SER A 47 15.304 26.357 -24.368 1.00 21.43 C ATOM 683 C SER A 47 15.328 24.893 -23.906 1.00 15.04 C ATOM 684 O SER A 47 16.367 24.374 -23.495 1.00 74.34 O ATOM 685 CB SER A 47 16.085 26.494 -25.677 1.00 75.44 C ATOM 686 OG SER A 47 16.116 27.841 -26.114 1.00 33.40 O ATOM 0 H SER A 47 16.410 28.034 -23.758 1.00 52.43 H new ATOM 0 HA SER A 47 14.261 26.635 -24.518 1.00 21.43 H new ATOM 0 HB2 SER A 47 17.103 26.131 -25.536 1.00 75.44 H new ATOM 0 HB3 SER A 47 15.627 25.870 -26.444 1.00 75.44 H new ATOM 0 HG SER A 47 16.622 27.902 -26.951 1.00 33.40 H new ATOM 692 N ARG A 48 14.170 24.239 -23.995 1.00 24.40 N ATOM 693 CA ARG A 48 13.999 22.871 -23.502 1.00 63.42 C ATOM 694 C ARG A 48 15.004 21.913 -24.140 1.00 12.32 C ATOM 695 O ARG A 48 15.647 21.128 -23.440 1.00 12.12 O ATOM 696 CB ARG A 48 12.565 22.392 -23.768 1.00 31.24 C ATOM 697 CG ARG A 48 12.331 20.923 -23.445 1.00 63.13 C ATOM 698 CD ARG A 48 12.438 20.644 -21.957 1.00 15.30 C ATOM 699 NE ARG A 48 11.138 20.348 -21.351 1.00 30.40 N ATOM 700 CZ ARG A 48 10.917 19.310 -20.542 1.00 64.14 C ATOM 701 NH1 ARG A 48 11.885 18.430 -20.309 1.00 2.12 N ATOM 702 NH2 ARG A 48 9.727 19.132 -19.987 1.00 42.11 N ATOM 0 H ARG A 48 13.328 24.639 -24.408 1.00 24.40 H new ATOM 0 HA ARG A 48 14.184 22.876 -22.428 1.00 63.42 H new ATOM 0 HB2 ARG A 48 11.876 22.997 -23.178 1.00 31.24 H new ATOM 0 HB3 ARG A 48 12.324 22.565 -24.817 1.00 31.24 H new ATOM 0 HG2 ARG A 48 11.344 20.627 -23.799 1.00 63.13 H new ATOM 0 HG3 ARG A 48 13.058 20.314 -23.981 1.00 63.13 H new ATOM 0 HD2 ARG A 48 13.112 19.802 -21.795 1.00 15.30 H new ATOM 0 HD3 ARG A 48 12.880 21.507 -21.459 1.00 15.30 H new ATOM 0 HE ARG A 48 10.357 20.971 -21.559 1.00 30.40 H new ATOM 0 HH11 ARG A 48 12.798 18.548 -20.749 1.00 2.12 H new ATOM 0 HH12 ARG A 48 11.715 17.637 -19.690 1.00 2.12 H new ATOM 0 HH21 ARG A 48 8.972 19.791 -20.177 1.00 42.11 H new ATOM 0 HH22 ARG A 48 9.566 18.336 -19.370 1.00 42.11 H new ATOM 716 N ALA A 49 15.147 21.993 -25.462 1.00 71.21 N ATOM 717 CA ALA A 49 16.056 21.113 -26.191 1.00 23.33 C ATOM 718 C ALA A 49 17.495 21.316 -25.725 1.00 12.42 C ATOM 719 O ALA A 49 18.234 20.353 -25.502 1.00 4.23 O ATOM 720 CB ALA A 49 15.942 21.358 -27.688 1.00 24.31 C ATOM 0 H ALA A 49 14.645 22.659 -26.049 1.00 71.21 H new ATOM 0 HA ALA A 49 15.773 20.081 -25.984 1.00 23.33 H new ATOM 0 HB1 ALA A 49 16.625 20.695 -28.218 1.00 24.31 H new ATOM 0 HB2 ALA A 49 14.920 21.161 -28.012 1.00 24.31 H new ATOM 0 HB3 ALA A 49 16.199 22.394 -27.908 1.00 24.31 H new ATOM 726 N ALA A 50 17.873 22.577 -25.559 1.00 1.42 N ATOM 727 CA ALA A 50 19.216 22.926 -25.118 1.00 72.11 C ATOM 728 C ALA A 50 19.477 22.412 -23.705 1.00 72.52 C ATOM 729 O ALA A 50 20.567 21.929 -23.404 1.00 11.34 O ATOM 730 CB ALA A 50 19.417 24.431 -25.183 1.00 20.13 C ATOM 0 H ALA A 50 17.264 23.379 -25.724 1.00 1.42 H new ATOM 0 HA ALA A 50 19.931 22.448 -25.788 1.00 72.11 H new ATOM 0 HB1 ALA A 50 20.425 24.678 -24.851 1.00 20.13 H new ATOM 0 HB2 ALA A 50 19.279 24.772 -26.209 1.00 20.13 H new ATOM 0 HB3 ALA A 50 18.691 24.923 -24.536 1.00 20.13 H new ATOM 736 N CYS A 51 18.468 22.508 -22.846 1.00 34.11 N ATOM 737 CA CYS A 51 18.583 22.044 -21.471 1.00 53.12 C ATOM 738 C CYS A 51 18.773 20.528 -21.411 1.00 24.13 C ATOM 739 O CYS A 51 19.623 20.038 -20.669 1.00 22.31 O ATOM 740 CB CYS A 51 17.355 22.459 -20.664 1.00 2.53 C ATOM 741 SG CYS A 51 17.162 24.247 -20.476 1.00 11.35 S ATOM 0 H CYS A 51 17.558 22.905 -23.081 1.00 34.11 H new ATOM 0 HA CYS A 51 19.466 22.510 -21.033 1.00 53.12 H new ATOM 0 HB2 CYS A 51 16.464 22.057 -21.147 1.00 2.53 H new ATOM 0 HB3 CYS A 51 17.414 22.005 -19.675 1.00 2.53 H new ATOM 0 HG CYS A 51 16.221 24.668 -21.269 1.00 11.35 H new ATOM 747 N LEU A 52 17.988 19.786 -22.192 1.00 14.24 N ATOM 748 CA LEU A 52 18.144 18.335 -22.267 1.00 14.11 C ATOM 749 C LEU A 52 19.538 17.961 -22.760 1.00 14.41 C ATOM 750 O LEU A 52 20.212 17.129 -22.160 1.00 13.15 O ATOM 751 CB LEU A 52 17.075 17.716 -23.173 1.00 54.05 C ATOM 752 CG LEU A 52 15.784 17.292 -22.462 1.00 21.41 C ATOM 753 CD1 LEU A 52 16.069 16.208 -21.432 1.00 71.20 C ATOM 754 CD2 LEU A 52 15.117 18.484 -21.801 1.00 63.03 C ATOM 0 H LEU A 52 17.243 20.163 -22.778 1.00 14.24 H new ATOM 0 HA LEU A 52 18.017 17.935 -21.261 1.00 14.11 H new ATOM 0 HB2 LEU A 52 16.822 18.434 -23.953 1.00 54.05 H new ATOM 0 HB3 LEU A 52 17.502 16.844 -23.668 1.00 54.05 H new ATOM 0 HG LEU A 52 15.103 16.888 -23.211 1.00 21.41 H new ATOM 0 HD11 LEU A 52 15.140 15.921 -20.939 1.00 71.20 H new ATOM 0 HD12 LEU A 52 16.500 15.338 -21.929 1.00 71.20 H new ATOM 0 HD13 LEU A 52 16.772 16.587 -20.690 1.00 71.20 H new ATOM 0 HD21 LEU A 52 14.203 18.160 -21.303 1.00 63.03 H new ATOM 0 HD22 LEU A 52 15.795 18.920 -21.067 1.00 63.03 H new ATOM 0 HD23 LEU A 52 14.873 19.230 -22.557 1.00 63.03 H new ATOM 766 N ASP A 53 19.974 18.598 -23.837 1.00 61.53 N ATOM 767 CA ASP A 53 21.311 18.359 -24.382 1.00 54.43 C ATOM 768 C ASP A 53 22.362 18.602 -23.299 1.00 63.52 C ATOM 769 O ASP A 53 23.265 17.784 -23.072 1.00 62.44 O ATOM 770 CB ASP A 53 21.547 19.290 -25.580 1.00 40.30 C ATOM 771 CG ASP A 53 22.852 19.025 -26.309 1.00 11.42 C ATOM 772 OD1 ASP A 53 22.859 18.201 -27.249 1.00 1.13 O ATOM 773 OD2 ASP A 53 23.873 19.658 -25.974 1.00 63.05 O ATOM 0 H ASP A 53 19.425 19.285 -24.354 1.00 61.53 H new ATOM 0 HA ASP A 53 21.392 17.325 -24.717 1.00 54.43 H new ATOM 0 HB2 ASP A 53 20.720 19.182 -26.282 1.00 40.30 H new ATOM 0 HB3 ASP A 53 21.538 20.323 -25.234 1.00 40.30 H new ATOM 778 N TYR A 54 22.189 19.718 -22.602 1.00 62.01 N ATOM 779 CA TYR A 54 23.080 20.137 -21.533 1.00 33.33 C ATOM 780 C TYR A 54 23.118 19.108 -20.400 1.00 54.33 C ATOM 781 O TYR A 54 24.193 18.665 -19.996 1.00 52.04 O ATOM 782 CB TYR A 54 22.605 21.494 -21.003 1.00 21.41 C ATOM 783 CG TYR A 54 23.519 22.144 -19.990 1.00 53.34 C ATOM 784 CD1 TYR A 54 23.363 21.909 -18.630 1.00 62.33 C ATOM 785 CD2 TYR A 54 24.526 23.010 -20.395 1.00 31.52 C ATOM 786 CE1 TYR A 54 24.184 22.518 -17.703 1.00 32.53 C ATOM 787 CE2 TYR A 54 25.349 23.627 -19.474 1.00 53.11 C ATOM 788 CZ TYR A 54 25.177 23.374 -18.129 1.00 2.30 C ATOM 789 OH TYR A 54 25.992 23.990 -17.209 1.00 25.04 O ATOM 0 H TYR A 54 21.417 20.363 -22.767 1.00 62.01 H new ATOM 0 HA TYR A 54 24.092 20.221 -21.928 1.00 33.33 H new ATOM 0 HB2 TYR A 54 22.483 22.173 -21.847 1.00 21.41 H new ATOM 0 HB3 TYR A 54 21.621 21.366 -20.552 1.00 21.41 H new ATOM 0 HD1 TYR A 54 22.586 21.239 -18.292 1.00 62.33 H new ATOM 0 HD2 TYR A 54 24.668 23.204 -21.448 1.00 31.52 H new ATOM 0 HE1 TYR A 54 24.049 22.325 -16.649 1.00 32.53 H new ATOM 0 HE2 TYR A 54 26.123 24.304 -19.805 1.00 53.11 H new ATOM 0 HH TYR A 54 26.639 24.560 -17.675 1.00 25.04 H new ATOM 799 N VAL A 55 21.945 18.715 -19.903 1.00 13.21 N ATOM 800 CA VAL A 55 21.868 17.823 -18.744 1.00 73.54 C ATOM 801 C VAL A 55 22.397 16.429 -19.067 1.00 63.52 C ATOM 802 O VAL A 55 22.995 15.774 -18.215 1.00 1.14 O ATOM 803 CB VAL A 55 20.433 17.709 -18.169 1.00 74.32 C ATOM 804 CG1 VAL A 55 19.922 19.064 -17.728 1.00 11.35 C ATOM 805 CG2 VAL A 55 19.472 17.081 -19.168 1.00 3.21 C ATOM 0 H VAL A 55 21.041 18.997 -20.281 1.00 13.21 H new ATOM 0 HA VAL A 55 22.502 18.278 -17.983 1.00 73.54 H new ATOM 0 HB VAL A 55 20.484 17.053 -17.300 1.00 74.32 H new ATOM 0 HG11 VAL A 55 18.913 18.960 -17.328 1.00 11.35 H new ATOM 0 HG12 VAL A 55 20.578 19.467 -16.957 1.00 11.35 H new ATOM 0 HG13 VAL A 55 19.906 19.742 -18.581 1.00 11.35 H new ATOM 0 HG21 VAL A 55 18.477 17.019 -18.727 1.00 3.21 H new ATOM 0 HG22 VAL A 55 19.432 17.694 -20.069 1.00 3.21 H new ATOM 0 HG23 VAL A 55 19.818 16.080 -19.425 1.00 3.21 H new ATOM 815 N GLU A 56 22.173 15.980 -20.293 1.00 10.40 N ATOM 816 CA GLU A 56 22.624 14.662 -20.714 1.00 61.52 C ATOM 817 C GLU A 56 24.142 14.640 -20.878 1.00 34.54 C ATOM 818 O GLU A 56 24.814 13.733 -20.384 1.00 73.34 O ATOM 819 CB GLU A 56 21.928 14.265 -22.014 1.00 74.35 C ATOM 820 CG GLU A 56 20.417 14.156 -21.874 1.00 71.41 C ATOM 821 CD GLU A 56 19.961 12.824 -21.316 1.00 3.14 C ATOM 822 OE1 GLU A 56 19.977 12.648 -20.080 1.00 13.14 O ATOM 823 OE2 GLU A 56 19.555 11.949 -22.113 1.00 12.33 O ATOM 0 H GLU A 56 21.682 16.509 -21.014 1.00 10.40 H new ATOM 0 HA GLU A 56 22.361 13.936 -19.944 1.00 61.52 H new ATOM 0 HB2 GLU A 56 22.163 15.000 -22.784 1.00 74.35 H new ATOM 0 HB3 GLU A 56 22.325 13.309 -22.354 1.00 74.35 H new ATOM 0 HG2 GLU A 56 20.061 14.955 -21.224 1.00 71.41 H new ATOM 0 HG3 GLU A 56 19.957 14.310 -22.850 1.00 71.41 H new ATOM 830 N LYS A 57 24.687 15.655 -21.549 1.00 70.11 N ATOM 831 CA LYS A 57 26.132 15.740 -21.759 1.00 60.22 C ATOM 832 C LYS A 57 26.875 16.048 -20.459 1.00 10.13 C ATOM 833 O LYS A 57 28.061 15.743 -20.324 1.00 34.22 O ATOM 834 CB LYS A 57 26.460 16.798 -22.808 1.00 64.25 C ATOM 835 CG LYS A 57 26.096 16.376 -24.220 1.00 75.40 C ATOM 836 CD LYS A 57 26.242 17.527 -25.195 1.00 11.15 C ATOM 837 CE LYS A 57 25.930 17.095 -26.616 1.00 5.52 C ATOM 838 NZ LYS A 57 25.666 18.261 -27.495 1.00 33.13 N ATOM 0 H LYS A 57 24.154 16.425 -21.954 1.00 70.11 H new ATOM 0 HA LYS A 57 26.466 14.766 -22.116 1.00 60.22 H new ATOM 0 HB2 LYS A 57 25.930 17.719 -22.563 1.00 64.25 H new ATOM 0 HB3 LYS A 57 27.526 17.023 -22.767 1.00 64.25 H new ATOM 0 HG2 LYS A 57 26.736 15.550 -24.531 1.00 75.40 H new ATOM 0 HG3 LYS A 57 25.070 16.009 -24.239 1.00 75.40 H new ATOM 0 HD2 LYS A 57 25.574 18.338 -24.905 1.00 11.15 H new ATOM 0 HD3 LYS A 57 27.258 17.919 -25.147 1.00 11.15 H new ATOM 0 HE2 LYS A 57 26.766 16.520 -27.014 1.00 5.52 H new ATOM 0 HE3 LYS A 57 25.062 16.436 -26.614 1.00 5.52 H new ATOM 0 HZ1 LYS A 57 24.986 17.991 -28.235 1.00 33.13 H new ATOM 0 HZ2 LYS A 57 25.271 19.040 -26.930 1.00 33.13 H new ATOM 0 HZ3 LYS A 57 26.555 18.570 -27.938 1.00 33.13 H new