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 HE2:sc= -0.0366 K(o=0.69,f=-0.38) USER MOD Set 1.2: A 51 CYS SG : rot 91:sc= 0.724 USER MOD Single : A 21 ASN : amide:sc= -0.421 K(o=-0.42,f=-3.1!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 26 HIS : no HE2:sc= 0.469 K(o=0.47,f=-5!) USER MOD Single : A 27 SER OG : rot 77:sc= 1.19 USER MOD Single : A 47 SER OG : rot 180:sc= 0.0015 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 7.728 27.903 -17.690 1.00 10.03 N ATOM 187 CA ALA A 15 9.181 27.910 -17.735 1.00 40.42 C ATOM 188 C ALA A 15 9.727 26.724 -16.954 1.00 10.11 C ATOM 189 O ALA A 15 8.985 26.042 -16.245 1.00 53.33 O ATOM 190 CB ALA A 15 9.733 29.224 -17.192 1.00 42.14 C ATOM 0 HA ALA A 15 9.502 27.821 -18.773 1.00 40.42 H new ATOM 0 HB1 ALA A 15 10.822 29.207 -17.235 1.00 42.14 H new ATOM 0 HB2 ALA A 15 9.359 30.052 -17.794 1.00 42.14 H new ATOM 0 HB3 ALA A 15 9.413 29.353 -16.158 1.00 42.14 H new ATOM 196 N PHE A 16 11.017 26.480 -17.079 1.00 2.14 N ATOM 197 CA PHE A 16 11.651 25.334 -16.443 1.00 60.34 C ATOM 198 C PHE A 16 13.117 25.630 -16.170 1.00 23.33 C ATOM 199 O PHE A 16 13.757 26.368 -16.914 1.00 2.33 O ATOM 200 CB PHE A 16 11.515 24.090 -17.333 1.00 41.43 C ATOM 201 CG PHE A 16 11.487 24.426 -18.792 1.00 42.52 C ATOM 202 CD1 PHE A 16 12.572 25.031 -19.388 1.00 52.44 C ATOM 203 CD2 PHE A 16 10.363 24.166 -19.557 1.00 61.53 C ATOM 204 CE1 PHE A 16 12.545 25.376 -20.715 1.00 24.33 C ATOM 205 CE2 PHE A 16 10.329 24.504 -20.893 1.00 23.23 C ATOM 206 CZ PHE A 16 11.422 25.111 -21.475 1.00 4.31 C ATOM 0 H PHE A 16 11.654 27.064 -17.620 1.00 2.14 H new ATOM 0 HA PHE A 16 11.152 25.139 -15.494 1.00 60.34 H new ATOM 0 HB2 PHE A 16 12.347 23.414 -17.136 1.00 41.43 H new ATOM 0 HB3 PHE A 16 10.602 23.557 -17.069 1.00 41.43 H new ATOM 0 HD1 PHE A 16 13.456 25.236 -18.802 1.00 52.44 H new ATOM 0 HD2 PHE A 16 9.504 23.694 -19.103 1.00 61.53 H new ATOM 0 HE1 PHE A 16 13.402 25.855 -21.166 1.00 24.33 H new ATOM 0 HE2 PHE A 16 9.449 24.294 -21.482 1.00 23.23 H new ATOM 0 HZ PHE A 16 11.400 25.378 -22.521 1.00 4.31 H new ATOM 216 N PHE A 17 13.629 25.073 -15.092 1.00 3.34 N ATOM 217 CA PHE A 17 15.029 25.225 -14.734 1.00 51.42 C ATOM 218 C PHE A 17 15.716 23.871 -14.716 1.00 72.30 C ATOM 219 O PHE A 17 15.073 22.842 -14.502 1.00 3.33 O ATOM 220 CB PHE A 17 15.167 25.850 -13.340 1.00 31.34 C ATOM 221 CG PHE A 17 15.258 27.350 -13.305 1.00 30.40 C ATOM 222 CD1 PHE A 17 14.409 28.140 -14.058 1.00 64.43 C ATOM 223 CD2 PHE A 17 16.204 27.967 -12.501 1.00 72.20 C ATOM 224 CE1 PHE A 17 14.500 29.516 -14.011 1.00 12.45 C ATOM 225 CE2 PHE A 17 16.299 29.343 -12.450 1.00 73.11 C ATOM 226 CZ PHE A 17 15.445 30.118 -13.206 1.00 52.41 C ATOM 0 H PHE A 17 13.091 24.503 -14.439 1.00 3.34 H new ATOM 0 HA PHE A 17 15.493 25.874 -15.477 1.00 51.42 H new ATOM 0 HB2 PHE A 17 14.312 25.542 -12.738 1.00 31.34 H new ATOM 0 HB3 PHE A 17 16.057 25.439 -12.864 1.00 31.34 H new ATOM 0 HD1 PHE A 17 13.667 27.675 -14.690 1.00 64.43 H new ATOM 0 HD2 PHE A 17 16.875 27.364 -11.907 1.00 72.20 H new ATOM 0 HE1 PHE A 17 13.831 30.122 -14.604 1.00 12.45 H new ATOM 0 HE2 PHE A 17 17.040 29.812 -11.820 1.00 73.11 H new ATOM 0 HZ PHE A 17 15.516 31.195 -13.168 1.00 52.41 H new ATOM 236 N VAL A 18 17.021 23.870 -14.932 1.00 4.01 N ATOM 237 CA VAL A 18 17.810 22.674 -14.722 1.00 72.22 C ATOM 238 C VAL A 18 18.133 22.567 -13.243 1.00 33.02 C ATOM 239 O VAL A 18 18.999 23.282 -12.724 1.00 72.11 O ATOM 240 CB VAL A 18 19.112 22.676 -15.545 1.00 32.12 C ATOM 241 CG1 VAL A 18 19.988 21.488 -15.177 1.00 55.43 C ATOM 242 CG2 VAL A 18 18.799 22.671 -17.033 1.00 12.33 C ATOM 0 H VAL A 18 17.551 24.681 -15.251 1.00 4.01 H new ATOM 0 HA VAL A 18 17.228 21.816 -15.057 1.00 72.22 H new ATOM 0 HB VAL A 18 19.663 23.587 -15.310 1.00 32.12 H new ATOM 0 HG11 VAL A 18 20.901 21.511 -15.771 1.00 55.43 H new ATOM 0 HG12 VAL A 18 20.243 21.538 -14.118 1.00 55.43 H new ATOM 0 HG13 VAL A 18 19.448 20.562 -15.377 1.00 55.43 H new ATOM 0 HG21 VAL A 18 19.730 22.673 -17.601 1.00 12.33 H new ATOM 0 HG22 VAL A 18 18.224 21.779 -17.281 1.00 12.33 H new ATOM 0 HG23 VAL A 18 18.219 23.558 -17.286 1.00 12.33 H new ATOM 252 N LEU A 19 17.418 21.692 -12.565 1.00 51.11 N ATOM 253 CA LEU A 19 17.500 21.612 -11.123 1.00 23.23 C ATOM 254 C LEU A 19 17.945 20.219 -10.711 1.00 33.24 C ATOM 255 O LEU A 19 17.364 19.224 -11.133 1.00 54.22 O ATOM 256 CB LEU A 19 16.131 21.949 -10.522 1.00 53.14 C ATOM 257 CG LEU A 19 16.110 22.232 -9.020 1.00 54.41 C ATOM 258 CD1 LEU A 19 17.000 23.421 -8.686 1.00 73.41 C ATOM 259 CD2 LEU A 19 14.685 22.485 -8.550 1.00 25.42 C ATOM 0 H LEU A 19 16.773 21.026 -12.991 1.00 51.11 H new ATOM 0 HA LEU A 19 18.233 22.328 -10.751 1.00 23.23 H new ATOM 0 HB2 LEU A 19 15.733 22.821 -11.041 1.00 53.14 H new ATOM 0 HB3 LEU A 19 15.453 21.120 -10.725 1.00 53.14 H new ATOM 0 HG LEU A 19 16.498 21.357 -8.498 1.00 54.41 H new ATOM 0 HD11 LEU A 19 16.972 23.606 -7.612 1.00 73.41 H new ATOM 0 HD12 LEU A 19 18.024 23.206 -8.990 1.00 73.41 H new ATOM 0 HD13 LEU A 19 16.642 24.304 -9.216 1.00 73.41 H new ATOM 0 HD21 LEU A 19 14.685 22.685 -7.479 1.00 25.42 H new ATOM 0 HD22 LEU A 19 14.274 23.345 -9.080 1.00 25.42 H new ATOM 0 HD23 LEU A 19 14.073 21.607 -8.755 1.00 25.42 H new ATOM 271 N VAL A 20 18.977 20.152 -9.888 1.00 54.31 N ATOM 272 CA VAL A 20 19.514 18.871 -9.460 1.00 1.04 C ATOM 273 C VAL A 20 19.482 18.766 -7.944 1.00 52.45 C ATOM 274 O VAL A 20 19.914 19.677 -7.236 1.00 22.12 O ATOM 275 CB VAL A 20 20.961 18.662 -9.965 1.00 31.22 C ATOM 276 CG1 VAL A 20 21.523 17.329 -9.493 1.00 65.21 C ATOM 277 CG2 VAL A 20 21.016 18.751 -11.484 1.00 44.44 C ATOM 0 H VAL A 20 19.458 20.965 -9.504 1.00 54.31 H new ATOM 0 HA VAL A 20 18.887 18.092 -9.893 1.00 1.04 H new ATOM 0 HB VAL A 20 21.578 19.456 -9.545 1.00 31.22 H new ATOM 0 HG11 VAL A 20 22.541 17.211 -9.864 1.00 65.21 H new ATOM 0 HG12 VAL A 20 21.529 17.302 -8.403 1.00 65.21 H new ATOM 0 HG13 VAL A 20 20.902 16.517 -9.873 1.00 65.21 H new ATOM 0 HG21 VAL A 20 22.042 18.601 -11.820 1.00 44.44 H new ATOM 0 HG22 VAL A 20 20.376 17.982 -11.917 1.00 44.44 H new ATOM 0 HG23 VAL A 20 20.669 19.734 -11.804 1.00 44.44 H new ATOM 287 N ASN A 21 18.951 17.661 -7.457 1.00 13.51 N ATOM 288 CA ASN A 21 18.880 17.405 -6.028 1.00 61.42 C ATOM 289 C ASN A 21 20.105 16.596 -5.608 1.00 15.32 C ATOM 290 O ASN A 21 20.809 16.061 -6.462 1.00 60.15 O ATOM 291 CB ASN A 21 17.578 16.661 -5.706 1.00 40.23 C ATOM 292 CG ASN A 21 17.293 16.568 -4.222 1.00 14.14 C ATOM 293 OD1 ASN A 21 17.771 17.379 -3.429 1.00 1.33 O ATOM 294 ND2 ASN A 21 16.479 15.599 -3.844 1.00 30.15 N ATOM 0 H ASN A 21 18.558 16.918 -8.035 1.00 13.51 H new ATOM 0 HA ASN A 21 18.878 18.342 -5.471 1.00 61.42 H new ATOM 0 HB2 ASN A 21 16.747 17.167 -6.197 1.00 40.23 H new ATOM 0 HB3 ASN A 21 17.630 15.655 -6.123 1.00 40.23 H new ATOM 0 HD21 ASN A 21 16.224 15.501 -2.861 1.00 30.15 H new ATOM 0 HD22 ASN A 21 16.105 14.948 -4.535 1.00 30.15 H new ATOM 301 N ASP A 22 20.374 16.516 -4.312 1.00 31.34 N ATOM 302 CA ASP A 22 21.580 15.838 -3.835 1.00 71.21 C ATOM 303 C ASP A 22 21.552 14.353 -4.175 1.00 5.13 C ATOM 304 O ASP A 22 22.535 13.801 -4.665 1.00 75.41 O ATOM 305 CB ASP A 22 21.751 16.022 -2.328 1.00 63.32 C ATOM 306 CG ASP A 22 22.928 15.230 -1.792 1.00 13.22 C ATOM 307 OD1 ASP A 22 24.085 15.555 -2.146 1.00 4.44 O ATOM 308 OD2 ASP A 22 22.704 14.281 -1.011 1.00 22.11 O ATOM 0 H ASP A 22 19.784 16.906 -3.577 1.00 31.34 H new ATOM 0 HA ASP A 22 22.430 16.293 -4.344 1.00 71.21 H new ATOM 0 HB2 ASP A 22 21.893 17.079 -2.105 1.00 63.32 H new ATOM 0 HB3 ASP A 22 20.840 15.708 -1.818 1.00 63.32 H new ATOM 313 N GLU A 23 20.420 13.711 -3.932 1.00 75.54 N ATOM 314 CA GLU A 23 20.266 12.295 -4.238 1.00 32.45 C ATOM 315 C GLU A 23 19.809 12.096 -5.681 1.00 53.52 C ATOM 316 O GLU A 23 19.437 10.991 -6.077 1.00 4.33 O ATOM 317 CB GLU A 23 19.271 11.632 -3.275 1.00 55.34 C ATOM 318 CG GLU A 23 17.883 12.259 -3.278 1.00 3.05 C ATOM 319 CD GLU A 23 17.711 13.342 -2.230 1.00 72.14 C ATOM 320 OE1 GLU A 23 18.556 14.257 -2.165 1.00 42.25 O ATOM 321 OE2 GLU A 23 16.710 13.293 -1.484 1.00 41.22 O ATOM 0 H GLU A 23 19.593 14.147 -3.524 1.00 75.54 H new ATOM 0 HA GLU A 23 21.240 11.821 -4.113 1.00 32.45 H new ATOM 0 HB2 GLU A 23 19.181 10.577 -3.534 1.00 55.34 H new ATOM 0 HB3 GLU A 23 19.676 11.679 -2.264 1.00 55.34 H new ATOM 0 HG2 GLU A 23 17.685 12.682 -4.263 1.00 3.05 H new ATOM 0 HG3 GLU A 23 17.140 11.480 -3.110 1.00 3.05 H new ATOM 328 N ASP A 24 19.853 13.164 -6.468 1.00 13.53 N ATOM 329 CA ASP A 24 19.423 13.108 -7.862 1.00 20.35 C ATOM 330 C ASP A 24 20.599 13.413 -8.783 1.00 53.33 C ATOM 331 O ASP A 24 21.600 13.986 -8.351 1.00 63.23 O ATOM 332 CB ASP A 24 18.279 14.095 -8.108 1.00 43.45 C ATOM 333 CG ASP A 24 17.637 13.924 -9.473 1.00 72.21 C ATOM 334 OD1 ASP A 24 16.795 13.012 -9.629 1.00 61.12 O ATOM 335 OD2 ASP A 24 17.962 14.701 -10.390 1.00 52.14 O ATOM 0 H ASP A 24 20.182 14.081 -6.165 1.00 13.53 H new ATOM 0 HA ASP A 24 19.060 12.103 -8.078 1.00 20.35 H new ATOM 0 HB2 ASP A 24 17.521 13.965 -7.336 1.00 43.45 H new ATOM 0 HB3 ASP A 24 18.657 15.113 -8.015 1.00 43.45 H new ATOM 340 N GLN A 25 20.490 13.008 -10.037 1.00 74.12 N ATOM 341 CA GLN A 25 21.569 13.192 -10.992 1.00 5.14 C ATOM 342 C GLN A 25 21.240 14.262 -12.035 1.00 61.33 C ATOM 343 O GLN A 25 22.124 15.001 -12.468 1.00 2.43 O ATOM 344 CB GLN A 25 21.870 11.857 -11.667 1.00 50.45 C ATOM 345 CG GLN A 25 22.460 10.837 -10.708 1.00 62.10 C ATOM 346 CD GLN A 25 22.361 9.409 -11.214 1.00 4.10 C ATOM 347 OE1 GLN A 25 22.297 9.161 -12.416 1.00 73.34 O ATOM 348 NE2 GLN A 25 22.365 8.460 -10.292 1.00 42.45 N ATOM 0 H GLN A 25 19.663 12.548 -10.418 1.00 74.12 H new ATOM 0 HA GLN A 25 22.449 13.542 -10.452 1.00 5.14 H new ATOM 0 HB2 GLN A 25 20.952 11.457 -12.098 1.00 50.45 H new ATOM 0 HB3 GLN A 25 22.564 12.019 -12.491 1.00 50.45 H new ATOM 0 HG2 GLN A 25 23.507 11.080 -10.529 1.00 62.10 H new ATOM 0 HG3 GLN A 25 21.948 10.912 -9.749 1.00 62.10 H new ATOM 0 HE21 GLN A 25 22.419 8.709 -9.304 1.00 42.45 H new ATOM 0 HE22 GLN A 25 22.314 7.480 -10.569 1.00 42.45 H new ATOM 357 N HIS A 26 19.978 14.343 -12.441 1.00 20.14 N ATOM 358 CA HIS A 26 19.560 15.308 -13.459 1.00 44.33 C ATOM 359 C HIS A 26 18.039 15.437 -13.489 1.00 25.54 C ATOM 360 O HIS A 26 17.329 14.437 -13.594 1.00 2.13 O ATOM 361 CB HIS A 26 20.101 14.915 -14.854 1.00 1.43 C ATOM 362 CG HIS A 26 19.691 13.547 -15.341 1.00 15.33 C ATOM 363 ND1 HIS A 26 19.584 13.226 -16.677 1.00 25.13 N ATOM 364 CD2 HIS A 26 19.387 12.410 -14.666 1.00 31.34 C ATOM 365 CE1 HIS A 26 19.231 11.964 -16.798 1.00 13.51 C ATOM 366 NE2 HIS A 26 19.108 11.439 -15.595 1.00 71.22 N ATOM 0 H HIS A 26 19.225 13.755 -12.083 1.00 20.14 H new ATOM 0 HA HIS A 26 19.982 16.278 -13.195 1.00 44.33 H new ATOM 0 HB2 HIS A 26 19.765 15.657 -15.578 1.00 1.43 H new ATOM 0 HB3 HIS A 26 21.190 14.963 -14.830 1.00 1.43 H new ATOM 0 HD1 HIS A 26 19.752 13.867 -17.452 1.00 25.13 H new ATOM 0 HD2 HIS A 26 19.368 12.291 -13.593 1.00 31.34 H new ATOM 0 HE1 HIS A 26 19.069 11.444 -17.730 1.00 13.51 H new ATOM 375 N SER A 27 17.542 16.667 -13.404 1.00 70.05 N ATOM 376 CA SER A 27 16.106 16.914 -13.418 1.00 44.25 C ATOM 377 C SER A 27 15.774 18.284 -14.016 1.00 53.24 C ATOM 378 O SER A 27 16.522 19.253 -13.852 1.00 54.43 O ATOM 379 CB SER A 27 15.532 16.817 -11.996 1.00 40.02 C ATOM 380 OG SER A 27 15.647 15.502 -11.476 1.00 42.35 O ATOM 0 H SER A 27 18.114 17.508 -13.325 1.00 70.05 H new ATOM 0 HA SER A 27 15.650 16.149 -14.047 1.00 44.25 H new ATOM 0 HB2 SER A 27 16.056 17.515 -11.343 1.00 40.02 H new ATOM 0 HB3 SER A 27 14.484 17.115 -12.005 1.00 40.02 H new ATOM 0 HG SER A 27 16.571 15.342 -11.193 1.00 42.35 H new ATOM 386 N LEU A 28 14.660 18.343 -14.733 1.00 62.10 N ATOM 387 CA LEU A 28 14.133 19.600 -15.248 1.00 50.32 C ATOM 388 C LEU A 28 12.901 19.992 -14.443 1.00 31.11 C ATOM 389 O LEU A 28 11.886 19.297 -14.474 1.00 61.20 O ATOM 390 CB LEU A 28 13.790 19.485 -16.744 1.00 53.12 C ATOM 391 CG LEU A 28 14.919 19.856 -17.717 1.00 43.24 C ATOM 392 CD1 LEU A 28 15.305 21.315 -17.542 1.00 11.32 C ATOM 393 CD2 LEU A 28 16.133 18.960 -17.520 1.00 22.11 C ATOM 0 H LEU A 28 14.099 17.526 -14.973 1.00 62.10 H new ATOM 0 HA LEU A 28 14.895 20.373 -15.146 1.00 50.32 H new ATOM 0 HB2 LEU A 28 13.481 18.460 -16.949 1.00 53.12 H new ATOM 0 HB3 LEU A 28 12.932 20.124 -16.951 1.00 53.12 H new ATOM 0 HG LEU A 28 14.553 19.706 -18.733 1.00 43.24 H new ATOM 0 HD11 LEU A 28 16.106 21.565 -18.237 1.00 11.32 H new ATOM 0 HD12 LEU A 28 14.440 21.947 -17.743 1.00 11.32 H new ATOM 0 HD13 LEU A 28 15.646 21.481 -16.520 1.00 11.32 H new ATOM 0 HD21 LEU A 28 16.915 19.247 -18.223 1.00 22.11 H new ATOM 0 HD22 LEU A 28 16.504 19.068 -16.501 1.00 22.11 H new ATOM 0 HD23 LEU A 28 15.851 17.922 -17.695 1.00 22.11 H new ATOM 405 N TRP A 29 13.000 21.090 -13.713 1.00 50.34 N ATOM 406 CA TRP A 29 11.941 21.501 -12.804 1.00 20.41 C ATOM 407 C TRP A 29 11.216 22.728 -13.347 1.00 32.24 C ATOM 408 O TRP A 29 11.833 23.766 -13.574 1.00 74.10 O ATOM 409 CB TRP A 29 12.530 21.796 -11.421 1.00 43.11 C ATOM 410 CG TRP A 29 11.510 22.177 -10.392 1.00 62.11 C ATOM 411 CD1 TRP A 29 11.209 23.438 -9.971 1.00 23.24 C ATOM 412 CD2 TRP A 29 10.670 21.292 -9.647 1.00 74.32 C ATOM 413 NE1 TRP A 29 10.224 23.394 -9.016 1.00 60.32 N ATOM 414 CE2 TRP A 29 9.874 22.086 -8.800 1.00 25.15 C ATOM 415 CE3 TRP A 29 10.505 19.905 -9.621 1.00 12.00 C ATOM 416 CZ2 TRP A 29 8.937 21.535 -7.931 1.00 50.34 C ATOM 417 CZ3 TRP A 29 9.575 19.360 -8.757 1.00 73.52 C ATOM 418 CH2 TRP A 29 8.798 20.174 -7.925 1.00 70.13 C ATOM 0 H TRP A 29 13.806 21.715 -13.732 1.00 50.34 H new ATOM 0 HA TRP A 29 11.218 20.690 -12.715 1.00 20.41 H new ATOM 0 HB2 TRP A 29 13.071 20.916 -11.073 1.00 43.11 H new ATOM 0 HB3 TRP A 29 13.258 22.602 -11.512 1.00 43.11 H new ATOM 0 HD1 TRP A 29 11.677 24.340 -10.336 1.00 23.24 H new ATOM 0 HE1 TRP A 29 9.819 24.202 -8.544 1.00 60.32 H new ATOM 0 HE3 TRP A 29 11.094 19.270 -10.265 1.00 12.00 H new ATOM 0 HZ2 TRP A 29 8.340 22.160 -7.284 1.00 50.34 H new ATOM 0 HZ3 TRP A 29 9.445 18.288 -8.723 1.00 73.52 H new ATOM 0 HH2 TRP A 29 8.074 19.719 -7.265 1.00 70.13 H new ATOM 429 N PRO A 30 9.899 22.620 -13.574 1.00 72.53 N ATOM 430 CA PRO A 30 9.091 23.732 -14.082 1.00 63.44 C ATOM 431 C PRO A 30 8.978 24.876 -13.077 1.00 0.24 C ATOM 432 O PRO A 30 8.720 24.657 -11.895 1.00 73.54 O ATOM 433 CB PRO A 30 7.710 23.106 -14.329 1.00 4.34 C ATOM 434 CG PRO A 30 7.929 21.630 -14.284 1.00 3.34 C ATOM 435 CD PRO A 30 9.095 21.411 -13.365 1.00 51.14 C ATOM 0 HA PRO A 30 9.536 24.173 -14.974 1.00 63.44 H new ATOM 0 HB2 PRO A 30 6.995 23.420 -13.569 1.00 4.34 H new ATOM 0 HB3 PRO A 30 7.306 23.414 -15.293 1.00 4.34 H new ATOM 0 HG2 PRO A 30 7.041 21.115 -13.917 1.00 3.34 H new ATOM 0 HG3 PRO A 30 8.137 21.236 -15.279 1.00 3.34 H new ATOM 0 HD2 PRO A 30 8.779 21.309 -12.327 1.00 51.14 H new ATOM 0 HD3 PRO A 30 9.648 20.507 -13.620 1.00 51.14 H new ATOM 443 N VAL A 31 9.145 26.098 -13.569 1.00 5.34 N ATOM 444 CA VAL A 31 9.068 27.298 -12.740 1.00 31.12 C ATOM 445 C VAL A 31 7.606 27.607 -12.403 1.00 22.24 C ATOM 446 O VAL A 31 7.299 28.461 -11.569 1.00 72.24 O ATOM 447 CB VAL A 31 9.717 28.501 -13.469 1.00 4.33 C ATOM 448 CG1 VAL A 31 9.852 29.711 -12.559 1.00 70.22 C ATOM 449 CG2 VAL A 31 11.075 28.112 -14.018 1.00 74.32 C ATOM 0 H VAL A 31 9.338 26.286 -14.553 1.00 5.34 H new ATOM 0 HA VAL A 31 9.615 27.121 -11.814 1.00 31.12 H new ATOM 0 HB VAL A 31 9.058 28.777 -14.292 1.00 4.33 H new ATOM 0 HG11 VAL A 31 10.312 30.531 -13.110 1.00 70.22 H new ATOM 0 HG12 VAL A 31 8.865 30.016 -12.210 1.00 70.22 H new ATOM 0 HG13 VAL A 31 10.476 29.455 -11.703 1.00 70.22 H new ATOM 0 HG21 VAL A 31 11.520 28.967 -14.528 1.00 74.32 H new ATOM 0 HG22 VAL A 31 11.723 27.801 -13.199 1.00 74.32 H new ATOM 0 HG23 VAL A 31 10.960 27.289 -14.723 1.00 74.32 H new ATOM 459 N PHE A 32 6.708 26.886 -13.065 1.00 43.21 N ATOM 460 CA PHE A 32 5.281 26.970 -12.778 1.00 54.23 C ATOM 461 C PHE A 32 4.988 26.285 -11.442 1.00 21.23 C ATOM 462 O PHE A 32 3.939 26.490 -10.830 1.00 40.43 O ATOM 463 CB PHE A 32 4.486 26.311 -13.911 1.00 43.03 C ATOM 464 CG PHE A 32 3.003 26.552 -13.841 1.00 53.00 C ATOM 465 CD1 PHE A 32 2.467 27.766 -14.240 1.00 61.21 C ATOM 466 CD2 PHE A 32 2.144 25.565 -13.378 1.00 4.02 C ATOM 467 CE1 PHE A 32 1.106 27.995 -14.176 1.00 63.22 C ATOM 468 CE2 PHE A 32 0.782 25.790 -13.311 1.00 34.13 C ATOM 469 CZ PHE A 32 0.261 27.006 -13.711 1.00 44.13 C ATOM 0 H PHE A 32 6.946 26.232 -13.810 1.00 43.21 H new ATOM 0 HA PHE A 32 4.981 28.015 -12.708 1.00 54.23 H new ATOM 0 HB2 PHE A 32 4.859 26.682 -14.866 1.00 43.03 H new ATOM 0 HB3 PHE A 32 4.670 25.237 -13.893 1.00 43.03 H new ATOM 0 HD1 PHE A 32 3.122 28.543 -14.606 1.00 61.21 H new ATOM 0 HD2 PHE A 32 2.544 24.611 -13.067 1.00 4.02 H new ATOM 0 HE1 PHE A 32 0.703 28.947 -14.489 1.00 63.22 H new ATOM 0 HE2 PHE A 32 0.124 25.015 -12.946 1.00 34.13 H new ATOM 0 HZ PHE A 32 -0.803 27.182 -13.660 1.00 44.13 H new ATOM 479 N ALA A 33 5.933 25.467 -10.997 1.00 62.53 N ATOM 480 CA ALA A 33 5.843 24.814 -9.704 1.00 73.21 C ATOM 481 C ALA A 33 6.824 25.467 -8.741 1.00 14.11 C ATOM 482 O ALA A 33 7.905 25.891 -9.149 1.00 13.22 O ATOM 483 CB ALA A 33 6.126 23.324 -9.837 1.00 74.20 C ATOM 0 H ALA A 33 6.778 25.240 -11.521 1.00 62.53 H new ATOM 0 HA ALA A 33 4.832 24.927 -9.313 1.00 73.21 H new ATOM 0 HB1 ALA A 33 6.054 22.851 -8.858 1.00 74.20 H new ATOM 0 HB2 ALA A 33 5.398 22.874 -10.512 1.00 74.20 H new ATOM 0 HB3 ALA A 33 7.129 23.179 -10.237 1.00 74.20 H new ATOM 489 N ASP A 34 6.450 25.554 -7.473 1.00 73.54 N ATOM 490 CA ASP A 34 7.279 26.236 -6.485 1.00 12.01 C ATOM 491 C ASP A 34 8.597 25.498 -6.288 1.00 25.54 C ATOM 492 O ASP A 34 8.609 24.304 -5.980 1.00 43.40 O ATOM 493 CB ASP A 34 6.545 26.358 -5.151 1.00 72.34 C ATOM 494 CG ASP A 34 7.267 27.272 -4.183 1.00 35.13 C ATOM 495 OD1 ASP A 34 7.028 28.495 -4.232 1.00 44.20 O ATOM 496 OD2 ASP A 34 8.074 26.775 -3.369 1.00 51.51 O ATOM 0 H ASP A 34 5.583 25.164 -7.103 1.00 73.54 H new ATOM 0 HA ASP A 34 7.490 27.238 -6.859 1.00 12.01 H new ATOM 0 HB2 ASP A 34 5.539 26.738 -5.325 1.00 72.34 H new ATOM 0 HB3 ASP A 34 6.439 25.369 -4.705 1.00 72.34 H new ATOM 501 N ILE A 35 9.696 26.210 -6.492 1.00 23.41 N ATOM 502 CA ILE A 35 11.025 25.635 -6.326 1.00 54.34 C ATOM 503 C ILE A 35 11.369 25.488 -4.846 1.00 65.45 C ATOM 504 O ILE A 35 11.472 26.481 -4.121 1.00 14.24 O ATOM 505 CB ILE A 35 12.107 26.491 -7.024 1.00 10.14 C ATOM 506 CG1 ILE A 35 11.759 26.682 -8.503 1.00 72.42 C ATOM 507 CG2 ILE A 35 13.480 25.841 -6.880 1.00 64.03 C ATOM 508 CD1 ILE A 35 12.754 27.534 -9.260 1.00 60.24 C ATOM 0 H ILE A 35 9.694 27.190 -6.774 1.00 23.41 H new ATOM 0 HA ILE A 35 11.010 24.650 -6.793 1.00 54.34 H new ATOM 0 HB ILE A 35 12.138 27.469 -6.544 1.00 10.14 H new ATOM 0 HG12 ILE A 35 11.695 25.704 -8.981 1.00 72.42 H new ATOM 0 HG13 ILE A 35 10.772 27.139 -8.578 1.00 72.42 H new ATOM 0 HG21 ILE A 35 14.229 26.458 -7.377 1.00 64.03 H new ATOM 0 HG22 ILE A 35 13.730 25.749 -5.823 1.00 64.03 H new ATOM 0 HG23 ILE A 35 13.464 24.851 -7.337 1.00 64.03 H new ATOM 0 HD11 ILE A 35 12.440 27.623 -10.300 1.00 60.24 H new ATOM 0 HD12 ILE A 35 12.802 28.525 -8.809 1.00 60.24 H new ATOM 0 HD13 ILE A 35 13.739 27.068 -9.217 1.00 60.24 H new ATOM 520 N PRO A 36 11.544 24.241 -4.380 1.00 20.01 N ATOM 521 CA PRO A 36 11.866 23.950 -2.981 1.00 12.02 C ATOM 522 C PRO A 36 13.343 24.176 -2.664 1.00 43.41 C ATOM 523 O PRO A 36 14.144 24.479 -3.552 1.00 52.44 O ATOM 524 CB PRO A 36 11.508 22.471 -2.849 1.00 34.45 C ATOM 525 CG PRO A 36 11.753 21.906 -4.205 1.00 42.11 C ATOM 526 CD PRO A 36 11.437 23.007 -5.186 1.00 44.21 C ATOM 0 HA PRO A 36 11.330 24.600 -2.290 1.00 12.02 H new ATOM 0 HB2 PRO A 36 12.124 21.979 -2.097 1.00 34.45 H new ATOM 0 HB3 PRO A 36 10.469 22.339 -2.546 1.00 34.45 H new ATOM 0 HG2 PRO A 36 12.787 21.578 -4.308 1.00 42.11 H new ATOM 0 HG3 PRO A 36 11.123 21.034 -4.383 1.00 42.11 H new ATOM 0 HD2 PRO A 36 12.138 23.012 -6.020 1.00 44.21 H new ATOM 0 HD3 PRO A 36 10.439 22.891 -5.609 1.00 44.21 H new ATOM 534 N ALA A 37 13.702 24.026 -1.398 1.00 32.34 N ATOM 535 CA ALA A 37 15.079 24.204 -0.967 1.00 62.32 C ATOM 536 C ALA A 37 15.802 22.864 -0.937 1.00 3.44 C ATOM 537 O ALA A 37 15.165 21.812 -0.873 1.00 34.45 O ATOM 538 CB ALA A 37 15.125 24.866 0.400 1.00 21.30 C ATOM 0 H ALA A 37 13.055 23.780 -0.649 1.00 32.34 H new ATOM 0 HA ALA A 37 15.586 24.853 -1.681 1.00 62.32 H new ATOM 0 HB1 ALA A 37 16.163 24.992 0.708 1.00 21.30 H new ATOM 0 HB2 ALA A 37 14.641 25.841 0.349 1.00 21.30 H new ATOM 0 HB3 ALA A 37 14.605 24.240 1.125 1.00 21.30 H new ATOM 544 N GLY A 38 17.126 22.906 -1.003 1.00 61.52 N ATOM 545 CA GLY A 38 17.915 21.690 -0.992 1.00 71.31 C ATOM 546 C GLY A 38 18.360 21.308 -2.385 1.00 52.02 C ATOM 547 O GLY A 38 19.355 20.609 -2.568 1.00 65.45 O ATOM 0 H GLY A 38 17.670 23.766 -1.064 1.00 61.52 H new ATOM 0 HA2 GLY A 38 18.788 21.827 -0.354 1.00 71.31 H new ATOM 0 HA3 GLY A 38 17.329 20.878 -0.560 1.00 71.31 H new ATOM 551 N TRP A 39 17.619 21.789 -3.369 1.00 1.04 N ATOM 552 CA TRP A 39 17.934 21.538 -4.764 1.00 71.10 C ATOM 553 C TRP A 39 18.927 22.579 -5.270 1.00 53.52 C ATOM 554 O TRP A 39 18.919 23.729 -4.821 1.00 43.22 O ATOM 555 CB TRP A 39 16.655 21.564 -5.606 1.00 61.05 C ATOM 556 CG TRP A 39 15.725 20.413 -5.331 1.00 75.23 C ATOM 557 CD1 TRP A 39 15.078 20.139 -4.159 1.00 40.04 C ATOM 558 CD2 TRP A 39 15.330 19.392 -6.255 1.00 15.24 C ATOM 559 NE1 TRP A 39 14.315 19.003 -4.296 1.00 74.21 N ATOM 560 CE2 TRP A 39 14.450 18.529 -5.574 1.00 52.15 C ATOM 561 CE3 TRP A 39 15.636 19.123 -7.592 1.00 41.43 C ATOM 562 CZ2 TRP A 39 13.875 17.417 -6.189 1.00 4.21 C ATOM 563 CZ3 TRP A 39 15.065 18.022 -8.200 1.00 21.35 C ATOM 564 CH2 TRP A 39 14.192 17.180 -7.499 1.00 62.42 C ATOM 0 H TRP A 39 16.787 22.361 -3.224 1.00 1.04 H new ATOM 0 HA TRP A 39 18.388 20.551 -4.854 1.00 71.10 H new ATOM 0 HB2 TRP A 39 16.127 22.499 -5.419 1.00 61.05 H new ATOM 0 HB3 TRP A 39 16.926 21.556 -6.662 1.00 61.05 H new ATOM 0 HD1 TRP A 39 15.155 20.728 -3.257 1.00 40.04 H new ATOM 0 HE1 TRP A 39 13.742 18.582 -3.565 1.00 74.21 H new ATOM 0 HE3 TRP A 39 16.308 19.766 -8.141 1.00 41.43 H new ATOM 0 HZ2 TRP A 39 13.203 16.766 -5.650 1.00 4.21 H new ATOM 0 HZ3 TRP A 39 15.295 17.807 -9.233 1.00 21.35 H new ATOM 0 HH2 TRP A 39 13.761 16.327 -8.002 1.00 62.42 H new ATOM 575 N ARG A 40 19.784 22.171 -6.192 1.00 15.10 N ATOM 576 CA ARG A 40 20.833 23.037 -6.704 1.00 61.03 C ATOM 577 C ARG A 40 20.540 23.419 -8.154 1.00 54.24 C ATOM 578 O ARG A 40 20.434 22.552 -9.025 1.00 13.25 O ATOM 579 CB ARG A 40 22.184 22.317 -6.584 1.00 5.24 C ATOM 580 CG ARG A 40 23.405 23.227 -6.670 1.00 52.34 C ATOM 581 CD ARG A 40 23.760 23.600 -8.102 1.00 31.33 C ATOM 582 NE ARG A 40 24.921 24.483 -8.152 1.00 23.32 N ATOM 583 CZ ARG A 40 25.627 24.741 -9.249 1.00 30.25 C ATOM 584 NH1 ARG A 40 25.292 24.190 -10.410 1.00 71.53 N ATOM 585 NH2 ARG A 40 26.667 25.556 -9.179 1.00 14.54 N ATOM 0 H ARG A 40 19.773 21.238 -6.604 1.00 15.10 H new ATOM 0 HA ARG A 40 20.871 23.956 -6.119 1.00 61.03 H new ATOM 0 HB2 ARG A 40 22.212 21.784 -5.634 1.00 5.24 H new ATOM 0 HB3 ARG A 40 22.251 21.567 -7.372 1.00 5.24 H new ATOM 0 HG2 ARG A 40 23.217 24.136 -6.098 1.00 52.34 H new ATOM 0 HG3 ARG A 40 24.257 22.730 -6.207 1.00 52.34 H new ATOM 0 HD2 ARG A 40 23.964 22.695 -8.675 1.00 31.33 H new ATOM 0 HD3 ARG A 40 22.908 24.090 -8.573 1.00 31.33 H new ATOM 0 HE ARG A 40 25.211 24.934 -7.284 1.00 23.32 H new ATOM 0 HH11 ARG A 40 24.488 23.564 -10.464 1.00 71.53 H new ATOM 0 HH12 ARG A 40 25.838 24.393 -11.247 1.00 71.53 H new ATOM 0 HH21 ARG A 40 26.922 25.982 -8.288 1.00 14.54 H new ATOM 0 HH22 ARG A 40 27.213 25.759 -10.016 1.00 14.54 H new ATOM 599 N VAL A 41 20.390 24.716 -8.401 1.00 40.24 N ATOM 600 CA VAL A 41 20.139 25.218 -9.747 1.00 71.24 C ATOM 601 C VAL A 41 21.414 25.165 -10.582 1.00 31.12 C ATOM 602 O VAL A 41 22.429 25.761 -10.223 1.00 65.41 O ATOM 603 CB VAL A 41 19.608 26.671 -9.721 1.00 61.45 C ATOM 604 CG1 VAL A 41 19.333 27.165 -11.134 1.00 25.00 C ATOM 605 CG2 VAL A 41 18.356 26.777 -8.862 1.00 14.32 C ATOM 0 H VAL A 41 20.438 25.440 -7.684 1.00 40.24 H new ATOM 0 HA VAL A 41 19.379 24.578 -10.195 1.00 71.24 H new ATOM 0 HB VAL A 41 20.376 27.305 -9.278 1.00 61.45 H new ATOM 0 HG11 VAL A 41 18.960 28.189 -11.095 1.00 25.00 H new ATOM 0 HG12 VAL A 41 20.255 27.136 -11.715 1.00 25.00 H new ATOM 0 HG13 VAL A 41 18.587 26.525 -11.605 1.00 25.00 H new ATOM 0 HG21 VAL A 41 18.002 27.808 -8.860 1.00 14.32 H new ATOM 0 HG22 VAL A 41 17.580 26.128 -9.268 1.00 14.32 H new ATOM 0 HG23 VAL A 41 18.588 26.471 -7.842 1.00 14.32 H new ATOM 615 N VAL A 42 21.365 24.435 -11.683 1.00 40.32 N ATOM 616 CA VAL A 42 22.513 24.319 -12.570 1.00 63.24 C ATOM 617 C VAL A 42 22.363 25.254 -13.768 1.00 50.15 C ATOM 618 O VAL A 42 23.342 25.810 -14.269 1.00 15.22 O ATOM 619 CB VAL A 42 22.686 22.866 -13.070 1.00 42.14 C ATOM 620 CG1 VAL A 42 23.900 22.736 -13.983 1.00 23.52 C ATOM 621 CG2 VAL A 42 22.798 21.907 -11.893 1.00 52.31 C ATOM 0 H VAL A 42 20.543 23.913 -11.985 1.00 40.32 H new ATOM 0 HA VAL A 42 23.398 24.602 -12.001 1.00 63.24 H new ATOM 0 HB VAL A 42 21.802 22.604 -13.651 1.00 42.14 H new ATOM 0 HG11 VAL A 42 23.995 21.703 -14.318 1.00 23.52 H new ATOM 0 HG12 VAL A 42 23.776 23.388 -14.848 1.00 23.52 H new ATOM 0 HG13 VAL A 42 24.798 23.024 -13.437 1.00 23.52 H new ATOM 0 HG21 VAL A 42 22.919 20.889 -12.263 1.00 52.31 H new ATOM 0 HG22 VAL A 42 23.661 22.177 -11.285 1.00 52.31 H new ATOM 0 HG23 VAL A 42 21.894 21.967 -11.287 1.00 52.31 H new ATOM 631 N HIS A 43 21.127 25.444 -14.203 1.00 32.14 N ATOM 632 CA HIS A 43 20.845 26.243 -15.390 1.00 42.41 C ATOM 633 C HIS A 43 19.464 26.869 -15.263 1.00 1.25 C ATOM 634 O HIS A 43 18.551 26.246 -14.720 1.00 24.14 O ATOM 635 CB HIS A 43 20.928 25.355 -16.637 1.00 4.00 C ATOM 636 CG HIS A 43 20.908 26.095 -17.942 1.00 10.14 C ATOM 637 ND1 HIS A 43 22.018 26.718 -18.462 1.00 72.12 N ATOM 638 CD2 HIS A 43 19.922 26.272 -18.851 1.00 61.44 C ATOM 639 CE1 HIS A 43 21.718 27.245 -19.631 1.00 25.41 C ATOM 640 NE2 HIS A 43 20.451 26.989 -19.896 1.00 3.32 N ATOM 0 H HIS A 43 20.299 25.055 -13.751 1.00 32.14 H new ATOM 0 HA HIS A 43 21.581 27.041 -15.484 1.00 42.41 H new ATOM 0 HB2 HIS A 43 21.843 24.765 -16.585 1.00 4.00 H new ATOM 0 HB3 HIS A 43 20.094 24.653 -16.621 1.00 4.00 H new ATOM 0 HD1 HIS A 43 22.932 26.765 -18.012 1.00 72.12 H new ATOM 0 HD2 HIS A 43 18.906 25.915 -18.770 1.00 61.44 H new ATOM 0 HE1 HIS A 43 22.396 27.795 -20.267 1.00 25.41 H new ATOM 649 N GLY A 44 19.314 28.093 -15.750 1.00 64.42 N ATOM 650 CA GLY A 44 18.047 28.786 -15.628 1.00 40.31 C ATOM 651 C GLY A 44 17.051 28.385 -16.692 1.00 11.43 C ATOM 652 O GLY A 44 17.181 27.324 -17.311 1.00 14.32 O ATOM 0 H GLY A 44 20.047 28.618 -16.227 1.00 64.42 H new ATOM 0 HA2 GLY A 44 17.622 28.584 -14.645 1.00 40.31 H new ATOM 0 HA3 GLY A 44 18.220 29.861 -15.686 1.00 40.31 H new ATOM 656 N GLU A 45 16.070 29.248 -16.921 1.00 41.53 N ATOM 657 CA GLU A 45 15.005 28.959 -17.868 1.00 24.13 C ATOM 658 C GLU A 45 15.440 29.269 -19.300 1.00 75.21 C ATOM 659 O GLU A 45 15.433 30.419 -19.743 1.00 73.32 O ATOM 660 CB GLU A 45 13.725 29.726 -17.506 1.00 41.13 C ATOM 661 CG GLU A 45 13.968 31.184 -17.143 1.00 22.15 C ATOM 662 CD GLU A 45 12.692 31.964 -16.924 1.00 40.03 C ATOM 663 OE1 GLU A 45 12.145 32.494 -17.912 1.00 54.25 O ATOM 664 OE2 GLU A 45 12.246 32.076 -15.767 1.00 61.15 O ATOM 0 H GLU A 45 15.991 30.155 -16.462 1.00 41.53 H new ATOM 0 HA GLU A 45 14.788 27.892 -17.809 1.00 24.13 H new ATOM 0 HB2 GLU A 45 13.034 29.681 -18.348 1.00 41.13 H new ATOM 0 HB3 GLU A 45 13.238 29.228 -16.667 1.00 41.13 H new ATOM 0 HG2 GLU A 45 14.574 31.230 -16.238 1.00 22.15 H new ATOM 0 HG3 GLU A 45 14.544 31.658 -17.937 1.00 22.15 H new ATOM 671 N ALA A 46 15.848 28.223 -19.994 1.00 42.34 N ATOM 672 CA ALA A 46 16.195 28.293 -21.406 1.00 4.43 C ATOM 673 C ALA A 46 15.605 27.079 -22.101 1.00 3.13 C ATOM 674 O ALA A 46 15.196 26.151 -21.413 1.00 72.05 O ATOM 675 CB ALA A 46 17.707 28.346 -21.587 1.00 74.23 C ATOM 0 H ALA A 46 15.950 27.291 -19.592 1.00 42.34 H new ATOM 0 HA ALA A 46 15.786 29.203 -21.846 1.00 4.43 H new ATOM 0 HB1 ALA A 46 17.945 28.398 -22.650 1.00 74.23 H new ATOM 0 HB2 ALA A 46 18.103 29.228 -21.083 1.00 74.23 H new ATOM 0 HB3 ALA A 46 18.156 27.450 -21.158 1.00 74.23 H new ATOM 681 N SER A 47 15.559 27.096 -23.437 1.00 52.43 N ATOM 682 CA SER A 47 14.947 26.020 -24.231 1.00 21.43 C ATOM 683 C SER A 47 15.130 24.646 -23.583 1.00 15.04 C ATOM 684 O SER A 47 16.249 24.256 -23.243 1.00 74.34 O ATOM 685 CB SER A 47 15.557 26.006 -25.631 1.00 75.44 C ATOM 686 OG SER A 47 15.430 27.273 -26.254 1.00 33.40 O ATOM 0 H SER A 47 15.944 27.854 -24.000 1.00 52.43 H new ATOM 0 HA SER A 47 13.877 26.221 -24.284 1.00 21.43 H new ATOM 0 HB2 SER A 47 16.610 25.731 -25.570 1.00 75.44 H new ATOM 0 HB3 SER A 47 15.064 25.247 -26.239 1.00 75.44 H new ATOM 0 HG SER A 47 15.829 27.239 -27.148 1.00 33.40 H new ATOM 692 N ARG A 48 14.032 23.916 -23.423 1.00 24.40 N ATOM 693 CA ARG A 48 14.061 22.653 -22.695 1.00 63.42 C ATOM 694 C ARG A 48 14.976 21.651 -23.385 1.00 12.32 C ATOM 695 O ARG A 48 15.737 20.946 -22.728 1.00 12.12 O ATOM 696 CB ARG A 48 12.668 22.056 -22.550 1.00 31.24 C ATOM 697 CG ARG A 48 12.624 20.952 -21.514 1.00 63.13 C ATOM 698 CD ARG A 48 11.839 19.756 -21.999 1.00 15.30 C ATOM 699 NE ARG A 48 10.412 20.046 -22.123 1.00 30.40 N ATOM 700 CZ ARG A 48 9.587 19.414 -22.954 1.00 64.14 C ATOM 701 NH1 ARG A 48 10.045 18.464 -23.764 1.00 2.12 N ATOM 702 NH2 ARG A 48 8.305 19.740 -22.973 1.00 42.11 N ATOM 0 H ARG A 48 13.115 24.175 -23.786 1.00 24.40 H new ATOM 0 HA ARG A 48 14.449 22.867 -21.699 1.00 63.42 H new ATOM 0 HB2 ARG A 48 11.965 22.841 -22.272 1.00 31.24 H new ATOM 0 HB3 ARG A 48 12.341 21.662 -23.512 1.00 31.24 H new ATOM 0 HG2 ARG A 48 13.640 20.644 -21.268 1.00 63.13 H new ATOM 0 HG3 ARG A 48 12.176 21.333 -20.596 1.00 63.13 H new ATOM 0 HD2 ARG A 48 12.228 19.436 -22.965 1.00 15.30 H new ATOM 0 HD3 ARG A 48 11.981 18.926 -21.307 1.00 15.30 H new ATOM 0 HE ARG A 48 10.023 20.782 -21.533 1.00 30.40 H new ATOM 0 HH11 ARG A 48 11.034 18.216 -23.751 1.00 2.12 H new ATOM 0 HH12 ARG A 48 9.407 17.984 -24.398 1.00 2.12 H new ATOM 0 HH21 ARG A 48 7.955 20.471 -22.354 1.00 42.11 H new ATOM 0 HH22 ARG A 48 7.666 19.260 -23.607 1.00 42.11 H new ATOM 716 N ALA A 49 14.895 21.590 -24.710 1.00 71.21 N ATOM 717 CA ALA A 49 15.771 20.723 -25.492 1.00 23.33 C ATOM 718 C ALA A 49 17.233 21.056 -25.220 1.00 12.42 C ATOM 719 O ALA A 49 18.061 20.164 -25.055 1.00 4.23 O ATOM 720 CB ALA A 49 15.462 20.854 -26.977 1.00 24.31 C ATOM 0 H ALA A 49 14.232 22.130 -25.265 1.00 71.21 H new ATOM 0 HA ALA A 49 15.591 19.691 -25.192 1.00 23.33 H new ATOM 0 HB1 ALA A 49 16.124 20.201 -27.545 1.00 24.31 H new ATOM 0 HB2 ALA A 49 14.426 20.568 -27.160 1.00 24.31 H new ATOM 0 HB3 ALA A 49 15.614 21.887 -27.291 1.00 24.31 H new ATOM 726 N ALA A 50 17.531 22.349 -25.142 1.00 1.42 N ATOM 727 CA ALA A 50 18.882 22.804 -24.855 1.00 72.11 C ATOM 728 C ALA A 50 19.296 22.395 -23.447 1.00 72.52 C ATOM 729 O ALA A 50 20.448 22.022 -23.211 1.00 11.34 O ATOM 730 CB ALA A 50 18.988 24.312 -25.028 1.00 20.13 C ATOM 0 H ALA A 50 16.853 23.099 -25.274 1.00 1.42 H new ATOM 0 HA ALA A 50 19.561 22.330 -25.564 1.00 72.11 H new ATOM 0 HB1 ALA A 50 20.006 24.633 -24.809 1.00 20.13 H new ATOM 0 HB2 ALA A 50 18.737 24.579 -26.054 1.00 20.13 H new ATOM 0 HB3 ALA A 50 18.297 24.806 -24.345 1.00 20.13 H new ATOM 736 N CYS A 51 18.347 22.462 -22.521 1.00 34.11 N ATOM 737 CA CYS A 51 18.574 22.032 -21.148 1.00 53.12 C ATOM 738 C CYS A 51 18.858 20.534 -21.089 1.00 24.13 C ATOM 739 O CYS A 51 19.837 20.108 -20.474 1.00 22.31 O ATOM 740 CB CYS A 51 17.364 22.380 -20.281 1.00 2.53 C ATOM 741 SG CYS A 51 17.088 24.158 -20.094 1.00 11.35 S ATOM 0 H CYS A 51 17.406 22.813 -22.699 1.00 34.11 H new ATOM 0 HA CYS A 51 19.447 22.558 -20.762 1.00 53.12 H new ATOM 0 HB2 CYS A 51 16.474 21.927 -20.717 1.00 2.53 H new ATOM 0 HB3 CYS A 51 17.496 21.936 -19.294 1.00 2.53 H new ATOM 0 HG CYS A 51 16.290 24.574 -21.032 1.00 11.35 H new ATOM 747 N LEU A 52 17.999 19.745 -21.733 1.00 14.24 N ATOM 748 CA LEU A 52 18.206 18.304 -21.834 1.00 14.11 C ATOM 749 C LEU A 52 19.577 17.986 -22.419 1.00 14.41 C ATOM 750 O LEU A 52 20.338 17.228 -21.829 1.00 13.15 O ATOM 751 CB LEU A 52 17.113 17.649 -22.685 1.00 54.05 C ATOM 752 CG LEU A 52 15.907 17.109 -21.907 1.00 21.41 C ATOM 753 CD1 LEU A 52 15.194 18.220 -21.157 1.00 71.20 C ATOM 754 CD2 LEU A 52 14.945 16.401 -22.850 1.00 63.03 C ATOM 0 H LEU A 52 17.153 20.081 -22.193 1.00 14.24 H new ATOM 0 HA LEU A 52 18.155 17.896 -20.824 1.00 14.11 H new ATOM 0 HB2 LEU A 52 16.757 18.378 -23.413 1.00 54.05 H new ATOM 0 HB3 LEU A 52 17.558 16.828 -23.248 1.00 54.05 H new ATOM 0 HG LEU A 52 16.273 16.391 -21.173 1.00 21.41 H new ATOM 0 HD11 LEU A 52 14.344 17.806 -20.615 1.00 71.20 H new ATOM 0 HD12 LEU A 52 15.883 18.683 -20.451 1.00 71.20 H new ATOM 0 HD13 LEU A 52 14.842 18.970 -21.866 1.00 71.20 H new ATOM 0 HD21 LEU A 52 14.094 16.023 -22.284 1.00 63.03 H new ATOM 0 HD22 LEU A 52 14.595 17.103 -23.607 1.00 63.03 H new ATOM 0 HD23 LEU A 52 15.457 15.570 -23.335 1.00 63.03 H new ATOM 766 N ASP A 53 19.899 18.579 -23.564 1.00 61.53 N ATOM 767 CA ASP A 53 21.199 18.350 -24.190 1.00 54.43 C ATOM 768 C ASP A 53 22.333 18.678 -23.230 1.00 63.52 C ATOM 769 O ASP A 53 23.285 17.914 -23.108 1.00 62.44 O ATOM 770 CB ASP A 53 21.363 19.169 -25.473 1.00 40.30 C ATOM 771 CG ASP A 53 20.717 18.512 -26.675 1.00 11.42 C ATOM 772 OD1 ASP A 53 21.143 17.397 -27.050 1.00 1.13 O ATOM 773 OD2 ASP A 53 19.790 19.108 -27.261 1.00 63.05 O ATOM 0 H ASP A 53 19.286 19.215 -24.074 1.00 61.53 H new ATOM 0 HA ASP A 53 21.243 17.292 -24.448 1.00 54.43 H new ATOM 0 HB2 ASP A 53 20.926 20.157 -25.326 1.00 40.30 H new ATOM 0 HB3 ASP A 53 22.425 19.316 -25.672 1.00 40.30 H new ATOM 778 N TYR A 54 22.212 19.801 -22.537 1.00 62.01 N ATOM 779 CA TYR A 54 23.235 20.237 -21.596 1.00 33.33 C ATOM 780 C TYR A 54 23.473 19.187 -20.510 1.00 54.33 C ATOM 781 O TYR A 54 24.609 18.768 -20.280 1.00 52.04 O ATOM 782 CB TYR A 54 22.845 21.574 -20.963 1.00 21.41 C ATOM 783 CG TYR A 54 23.850 22.096 -19.960 1.00 53.34 C ATOM 784 CD1 TYR A 54 25.116 22.501 -20.363 1.00 31.52 C ATOM 785 CD2 TYR A 54 23.532 22.189 -18.610 1.00 62.33 C ATOM 786 CE1 TYR A 54 26.037 22.982 -19.452 1.00 53.11 C ATOM 787 CE2 TYR A 54 24.447 22.668 -17.691 1.00 32.53 C ATOM 788 CZ TYR A 54 25.699 23.063 -18.117 1.00 2.30 C ATOM 789 OH TYR A 54 26.614 23.540 -17.208 1.00 25.04 O ATOM 0 H TYR A 54 21.412 20.430 -22.609 1.00 62.01 H new ATOM 0 HA TYR A 54 24.165 20.367 -22.150 1.00 33.33 H new ATOM 0 HB2 TYR A 54 22.717 22.314 -21.753 1.00 21.41 H new ATOM 0 HB3 TYR A 54 21.879 21.463 -20.470 1.00 21.41 H new ATOM 0 HD1 TYR A 54 25.385 22.439 -21.407 1.00 31.52 H new ATOM 0 HD2 TYR A 54 22.553 21.882 -18.273 1.00 62.33 H new ATOM 0 HE1 TYR A 54 27.017 23.293 -19.784 1.00 53.11 H new ATOM 0 HE2 TYR A 54 24.184 22.733 -16.646 1.00 32.53 H new ATOM 0 HH TYR A 54 26.218 23.534 -16.311 1.00 25.04 H new ATOM 799 N VAL A 55 22.400 18.742 -19.863 1.00 13.21 N ATOM 800 CA VAL A 55 22.527 17.813 -18.743 1.00 73.54 C ATOM 801 C VAL A 55 22.996 16.435 -19.201 1.00 63.52 C ATOM 802 O VAL A 55 23.821 15.799 -18.540 1.00 1.14 O ATOM 803 CB VAL A 55 21.207 17.681 -17.942 1.00 74.32 C ATOM 804 CG1 VAL A 55 20.754 19.038 -17.451 1.00 11.35 C ATOM 805 CG2 VAL A 55 20.100 17.032 -18.760 1.00 3.21 C ATOM 0 H VAL A 55 21.442 19.006 -20.091 1.00 13.21 H new ATOM 0 HA VAL A 55 23.285 18.236 -18.083 1.00 73.54 H new ATOM 0 HB VAL A 55 21.411 17.032 -17.090 1.00 74.32 H new ATOM 0 HG11 VAL A 55 19.826 18.931 -16.890 1.00 11.35 H new ATOM 0 HG12 VAL A 55 21.521 19.466 -16.805 1.00 11.35 H new ATOM 0 HG13 VAL A 55 20.589 19.697 -18.303 1.00 11.35 H new ATOM 0 HG21 VAL A 55 19.195 16.961 -18.156 1.00 3.21 H new ATOM 0 HG22 VAL A 55 19.900 17.636 -19.645 1.00 3.21 H new ATOM 0 HG23 VAL A 55 20.411 16.033 -19.066 1.00 3.21 H new ATOM 815 N GLU A 56 22.487 15.981 -20.337 1.00 10.40 N ATOM 816 CA GLU A 56 22.818 14.660 -20.847 1.00 61.52 C ATOM 817 C GLU A 56 24.244 14.621 -21.388 1.00 34.54 C ATOM 818 O GLU A 56 24.910 13.588 -21.324 1.00 73.34 O ATOM 819 CB GLU A 56 21.807 14.241 -21.911 1.00 74.35 C ATOM 820 CG GLU A 56 20.370 14.309 -21.411 1.00 71.41 C ATOM 821 CD GLU A 56 20.118 13.424 -20.207 1.00 3.14 C ATOM 822 OE1 GLU A 56 20.287 13.901 -19.067 1.00 12.33 O ATOM 823 OE2 GLU A 56 19.739 12.250 -20.397 1.00 13.14 O ATOM 0 H GLU A 56 21.842 16.510 -20.924 1.00 10.40 H new ATOM 0 HA GLU A 56 22.766 13.946 -20.025 1.00 61.52 H new ATOM 0 HB2 GLU A 56 21.915 14.885 -22.784 1.00 74.35 H new ATOM 0 HB3 GLU A 56 22.027 13.224 -22.236 1.00 74.35 H new ATOM 0 HG2 GLU A 56 20.130 15.340 -21.153 1.00 71.41 H new ATOM 0 HG3 GLU A 56 19.697 14.017 -22.217 1.00 71.41 H new ATOM 830 N LYS A 57 24.715 15.750 -21.918 1.00 70.11 N ATOM 831 CA LYS A 57 26.104 15.858 -22.358 1.00 60.22 C ATOM 832 C LYS A 57 27.036 15.905 -21.158 1.00 10.13 C ATOM 833 O LYS A 57 28.157 15.390 -21.210 1.00 34.22 O ATOM 834 CB LYS A 57 26.316 17.087 -23.243 1.00 64.25 C ATOM 835 CG LYS A 57 25.699 16.952 -24.625 1.00 75.40 C ATOM 836 CD LYS A 57 25.927 18.200 -25.457 1.00 11.15 C ATOM 837 CE LYS A 57 25.306 18.075 -26.840 1.00 5.52 C ATOM 838 NZ LYS A 57 25.566 19.278 -27.670 1.00 33.13 N ATOM 0 H LYS A 57 24.160 16.595 -22.052 1.00 70.11 H new ATOM 0 HA LYS A 57 26.335 14.974 -22.953 1.00 60.22 H new ATOM 0 HB2 LYS A 57 25.890 17.960 -22.747 1.00 64.25 H new ATOM 0 HB3 LYS A 57 27.385 17.270 -23.347 1.00 64.25 H new ATOM 0 HG2 LYS A 57 26.129 16.090 -25.134 1.00 75.40 H new ATOM 0 HG3 LYS A 57 24.629 16.766 -24.531 1.00 75.40 H new ATOM 0 HD2 LYS A 57 25.502 19.062 -24.944 1.00 11.15 H new ATOM 0 HD3 LYS A 57 26.997 18.382 -25.554 1.00 11.15 H new ATOM 0 HE2 LYS A 57 25.707 17.194 -27.341 1.00 5.52 H new ATOM 0 HE3 LYS A 57 24.231 17.925 -26.744 1.00 5.52 H new ATOM 0 HZ1 LYS A 57 25.128 19.156 -28.605 1.00 33.13 H new ATOM 0 HZ2 LYS A 57 25.161 20.115 -27.204 1.00 33.13 H new ATOM 0 HZ3 LYS A 57 26.592 19.407 -27.783 1.00 33.13 H new