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) USER MOD Set 1.2: A 54 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 21 ASN : amide:sc= 0 X(o=-0.022,f=-0.022) USER MOD Set 2.2: A 27 SER OG : rot 180:sc= -0.0225 USER MOD Single : A 25 GLN : amide:sc=-0.00588 X(o=-0.0059,f=-0.0059) USER MOD Single : A 26 HIS : no HD1:sc= 0.348 K(o=0.35,f=-6.4!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 51 CYS SG : rot 97:sc= 0.485 USER MOD Single : A 57 LYS NZ :NH3+ -170:sc= 1.29 (180deg=1.08) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 15 7.740 27.960 -17.342 1.00 10.03 N ATOM 187 CA ALA A 15 9.194 27.969 -17.428 1.00 40.42 C ATOM 188 C ALA A 15 9.794 26.764 -16.713 1.00 10.11 C ATOM 189 O ALA A 15 9.252 26.288 -15.714 1.00 53.33 O ATOM 190 CB ALA A 15 9.754 29.262 -16.850 1.00 42.14 C ATOM 0 HA ALA A 15 9.469 27.908 -18.481 1.00 40.42 H new ATOM 0 HB1 ALA A 15 10.842 29.252 -16.922 1.00 42.14 H new ATOM 0 HB2 ALA A 15 9.361 30.111 -17.410 1.00 42.14 H new ATOM 0 HB3 ALA A 15 9.461 29.350 -15.804 1.00 42.14 H new ATOM 196 N PHE A 16 10.910 26.285 -17.233 1.00 2.14 N ATOM 197 CA PHE A 16 11.579 25.106 -16.708 1.00 60.34 C ATOM 198 C PHE A 16 13.046 25.418 -16.443 1.00 23.33 C ATOM 199 O PHE A 16 13.656 26.211 -17.157 1.00 2.33 O ATOM 200 CB PHE A 16 11.437 23.944 -17.705 1.00 41.43 C ATOM 201 CG PHE A 16 11.397 24.400 -19.139 1.00 42.52 C ATOM 202 CD1 PHE A 16 12.462 25.089 -19.684 1.00 52.44 C ATOM 203 CD2 PHE A 16 10.283 24.161 -19.930 1.00 61.53 C ATOM 204 CE1 PHE A 16 12.422 25.534 -20.986 1.00 24.33 C ATOM 205 CE2 PHE A 16 10.240 24.600 -21.237 1.00 23.23 C ATOM 206 CZ PHE A 16 11.309 25.291 -21.765 1.00 4.31 C ATOM 0 H PHE A 16 11.381 26.704 -18.035 1.00 2.14 H new ATOM 0 HA PHE A 16 11.116 24.813 -15.766 1.00 60.34 H new ATOM 0 HB2 PHE A 16 12.271 23.255 -17.572 1.00 41.43 H new ATOM 0 HB3 PHE A 16 10.526 23.389 -17.480 1.00 41.43 H new ATOM 0 HD1 PHE A 16 13.337 25.281 -19.081 1.00 52.44 H new ATOM 0 HD2 PHE A 16 9.440 23.626 -19.518 1.00 61.53 H new ATOM 0 HE1 PHE A 16 13.262 26.074 -21.398 1.00 24.33 H new ATOM 0 HE2 PHE A 16 9.370 24.402 -21.846 1.00 23.23 H new ATOM 0 HZ PHE A 16 11.276 25.642 -22.786 1.00 4.31 H new ATOM 216 N PHE A 17 13.600 24.812 -15.404 1.00 3.34 N ATOM 217 CA PHE A 17 14.991 25.044 -15.032 1.00 51.42 C ATOM 218 C PHE A 17 15.794 23.752 -15.106 1.00 72.30 C ATOM 219 O PHE A 17 15.231 22.654 -15.037 1.00 3.33 O ATOM 220 CB PHE A 17 15.085 25.607 -13.606 1.00 31.34 C ATOM 221 CG PHE A 17 14.886 27.095 -13.483 1.00 30.40 C ATOM 222 CD1 PHE A 17 13.950 27.766 -14.254 1.00 64.43 C ATOM 223 CD2 PHE A 17 15.649 27.825 -12.583 1.00 72.20 C ATOM 224 CE1 PHE A 17 13.780 29.134 -14.130 1.00 12.45 C ATOM 225 CE2 PHE A 17 15.484 29.190 -12.457 1.00 73.11 C ATOM 226 CZ PHE A 17 14.548 29.846 -13.229 1.00 52.41 C ATOM 0 H PHE A 17 13.107 24.153 -14.801 1.00 3.34 H new ATOM 0 HA PHE A 17 15.403 25.767 -15.736 1.00 51.42 H new ATOM 0 HB2 PHE A 17 14.341 25.106 -12.986 1.00 31.34 H new ATOM 0 HB3 PHE A 17 16.063 25.354 -13.198 1.00 31.34 H new ATOM 0 HD1 PHE A 17 13.346 27.215 -14.960 1.00 64.43 H new ATOM 0 HD2 PHE A 17 16.382 27.319 -11.973 1.00 72.20 H new ATOM 0 HE1 PHE A 17 13.047 29.645 -14.737 1.00 12.45 H new ATOM 0 HE2 PHE A 17 16.088 29.744 -11.754 1.00 73.11 H new ATOM 0 HZ PHE A 17 14.416 30.913 -13.129 1.00 52.41 H new ATOM 236 N VAL A 18 17.108 23.890 -15.226 1.00 4.01 N ATOM 237 CA VAL A 18 18.005 22.743 -15.188 1.00 72.22 C ATOM 238 C VAL A 18 18.315 22.398 -13.736 1.00 33.02 C ATOM 239 O VAL A 18 19.154 23.047 -13.093 1.00 72.11 O ATOM 240 CB VAL A 18 19.326 23.022 -15.945 1.00 32.12 C ATOM 241 CG1 VAL A 18 20.224 21.794 -15.940 1.00 55.43 C ATOM 242 CG2 VAL A 18 19.044 23.469 -17.368 1.00 12.33 C ATOM 0 H VAL A 18 17.577 24.787 -15.351 1.00 4.01 H new ATOM 0 HA VAL A 18 17.508 21.907 -15.681 1.00 72.22 H new ATOM 0 HB VAL A 18 19.848 23.827 -15.428 1.00 32.12 H new ATOM 0 HG11 VAL A 18 21.146 22.015 -16.478 1.00 55.43 H new ATOM 0 HG12 VAL A 18 20.461 21.520 -14.912 1.00 55.43 H new ATOM 0 HG13 VAL A 18 19.710 20.965 -16.427 1.00 55.43 H new ATOM 0 HG21 VAL A 18 19.986 23.660 -17.883 1.00 12.33 H new ATOM 0 HG22 VAL A 18 18.495 22.687 -17.893 1.00 12.33 H new ATOM 0 HG23 VAL A 18 18.448 24.382 -17.351 1.00 12.33 H new ATOM 252 N LEU A 19 17.633 21.388 -13.213 1.00 51.11 N ATOM 253 CA LEU A 19 17.701 21.090 -11.796 1.00 23.23 C ATOM 254 C LEU A 19 18.424 19.773 -11.565 1.00 33.24 C ATOM 255 O LEU A 19 18.094 18.761 -12.169 1.00 54.22 O ATOM 256 CB LEU A 19 16.286 21.019 -11.215 1.00 53.14 C ATOM 257 CG LEU A 19 16.196 21.158 -9.693 1.00 54.41 C ATOM 258 CD1 LEU A 19 16.498 22.589 -9.278 1.00 73.41 C ATOM 259 CD2 LEU A 19 14.826 20.733 -9.182 1.00 25.42 C ATOM 0 H LEU A 19 17.029 20.765 -13.750 1.00 51.11 H new ATOM 0 HA LEU A 19 18.257 21.883 -11.296 1.00 23.23 H new ATOM 0 HB2 LEU A 19 15.684 21.805 -11.671 1.00 53.14 H new ATOM 0 HB3 LEU A 19 15.840 20.067 -11.503 1.00 53.14 H new ATOM 0 HG LEU A 19 16.939 20.497 -9.247 1.00 54.41 H new ATOM 0 HD11 LEU A 19 16.431 22.675 -8.193 1.00 73.41 H new ATOM 0 HD12 LEU A 19 17.504 22.857 -9.602 1.00 73.41 H new ATOM 0 HD13 LEU A 19 15.776 23.262 -9.741 1.00 73.41 H new ATOM 0 HD21 LEU A 19 14.792 20.843 -8.098 1.00 25.42 H new ATOM 0 HD22 LEU A 19 14.058 21.361 -9.634 1.00 25.42 H new ATOM 0 HD23 LEU A 19 14.646 19.691 -9.447 1.00 25.42 H new ATOM 271 N VAL A 20 19.417 19.786 -10.701 1.00 54.31 N ATOM 272 CA VAL A 20 20.093 18.560 -10.321 1.00 1.04 C ATOM 273 C VAL A 20 19.987 18.374 -8.819 1.00 52.45 C ATOM 274 O VAL A 20 20.248 19.298 -8.057 1.00 22.12 O ATOM 275 CB VAL A 20 21.580 18.567 -10.748 1.00 31.22 C ATOM 276 CG1 VAL A 20 22.287 17.305 -10.274 1.00 65.21 C ATOM 277 CG2 VAL A 20 21.698 18.708 -12.259 1.00 44.44 C ATOM 0 H VAL A 20 19.774 20.628 -10.249 1.00 54.31 H new ATOM 0 HA VAL A 20 19.608 17.731 -10.836 1.00 1.04 H new ATOM 0 HB VAL A 20 22.065 19.424 -10.279 1.00 31.22 H new ATOM 0 HG11 VAL A 20 23.331 17.334 -10.586 1.00 65.21 H new ATOM 0 HG12 VAL A 20 22.235 17.245 -9.187 1.00 65.21 H new ATOM 0 HG13 VAL A 20 21.802 16.431 -10.709 1.00 65.21 H new ATOM 0 HG21 VAL A 20 22.750 18.711 -12.543 1.00 44.44 H new ATOM 0 HG22 VAL A 20 21.194 17.871 -12.743 1.00 44.44 H new ATOM 0 HG23 VAL A 20 21.234 19.643 -12.575 1.00 44.44 H new ATOM 287 N ASN A 21 19.576 17.197 -8.395 1.00 13.51 N ATOM 288 CA ASN A 21 19.478 16.906 -6.977 1.00 61.42 C ATOM 289 C ASN A 21 20.800 16.342 -6.493 1.00 15.32 C ATOM 290 O ASN A 21 21.550 15.761 -7.274 1.00 60.15 O ATOM 291 CB ASN A 21 18.339 15.922 -6.696 1.00 40.23 C ATOM 292 CG ASN A 21 16.967 16.522 -6.952 1.00 14.14 C ATOM 293 OD1 ASN A 21 16.369 17.132 -6.067 1.00 1.33 O ATOM 294 ND2 ASN A 21 16.449 16.342 -8.159 1.00 30.15 N ATOM 0 H ASN A 21 19.305 16.428 -9.008 1.00 13.51 H new ATOM 0 HA ASN A 21 19.257 17.828 -6.439 1.00 61.42 H new ATOM 0 HB2 ASN A 21 18.466 15.038 -7.321 1.00 40.23 H new ATOM 0 HB3 ASN A 21 18.398 15.591 -5.659 1.00 40.23 H new ATOM 0 HD21 ASN A 21 15.525 16.715 -8.378 1.00 30.15 H new ATOM 0 HD22 ASN A 21 16.974 15.831 -8.868 1.00 30.15 H new ATOM 301 N ASP A 22 21.087 16.517 -5.213 1.00 31.34 N ATOM 302 CA ASP A 22 22.359 16.071 -4.651 1.00 71.21 C ATOM 303 C ASP A 22 22.496 14.554 -4.763 1.00 5.13 C ATOM 304 O ASP A 22 23.605 14.022 -4.827 1.00 75.41 O ATOM 305 CB ASP A 22 22.477 16.514 -3.191 1.00 63.32 C ATOM 306 CG ASP A 22 23.838 16.213 -2.594 1.00 13.22 C ATOM 307 OD1 ASP A 22 24.848 16.735 -3.110 1.00 4.44 O ATOM 308 OD2 ASP A 22 23.903 15.466 -1.598 1.00 22.11 O ATOM 0 H ASP A 22 20.461 16.963 -4.543 1.00 31.34 H new ATOM 0 HA ASP A 22 23.168 16.529 -5.221 1.00 71.21 H new ATOM 0 HB2 ASP A 22 22.285 17.585 -3.124 1.00 63.32 H new ATOM 0 HB3 ASP A 22 21.708 16.015 -2.601 1.00 63.32 H new ATOM 313 N GLU A 23 21.358 13.871 -4.812 1.00 75.54 N ATOM 314 CA GLU A 23 21.327 12.419 -4.924 1.00 32.45 C ATOM 315 C GLU A 23 20.729 11.973 -6.261 1.00 53.52 C ATOM 316 O GLU A 23 20.194 10.871 -6.367 1.00 4.33 O ATOM 317 CB GLU A 23 20.511 11.830 -3.773 1.00 55.34 C ATOM 318 CG GLU A 23 21.144 12.031 -2.406 1.00 3.05 C ATOM 319 CD GLU A 23 22.441 11.262 -2.255 1.00 72.14 C ATOM 320 OE1 GLU A 23 22.394 10.017 -2.226 1.00 41.22 O ATOM 321 OE2 GLU A 23 23.514 11.896 -2.178 1.00 42.25 O ATOM 0 H GLU A 23 20.436 14.306 -4.775 1.00 75.54 H new ATOM 0 HA GLU A 23 22.353 12.055 -4.875 1.00 32.45 H new ATOM 0 HB2 GLU A 23 19.520 12.283 -3.774 1.00 55.34 H new ATOM 0 HB3 GLU A 23 20.374 10.763 -3.946 1.00 55.34 H new ATOM 0 HG2 GLU A 23 21.333 13.093 -2.248 1.00 3.05 H new ATOM 0 HG3 GLU A 23 20.444 11.714 -1.633 1.00 3.05 H new ATOM 328 N ASP A 24 20.821 12.825 -7.276 1.00 13.53 N ATOM 329 CA ASP A 24 20.271 12.504 -8.593 1.00 20.35 C ATOM 330 C ASP A 24 21.250 12.919 -9.687 1.00 53.33 C ATOM 331 O ASP A 24 22.142 13.733 -9.448 1.00 63.23 O ATOM 332 CB ASP A 24 18.918 13.202 -8.800 1.00 43.45 C ATOM 333 CG ASP A 24 18.157 12.667 -10.001 1.00 72.21 C ATOM 334 OD1 ASP A 24 17.387 11.702 -9.832 1.00 52.14 O ATOM 335 OD2 ASP A 24 18.329 13.197 -11.117 1.00 61.12 O ATOM 0 H ASP A 24 21.268 13.740 -7.216 1.00 13.53 H new ATOM 0 HA ASP A 24 20.115 11.427 -8.648 1.00 20.35 H new ATOM 0 HB2 ASP A 24 18.309 13.077 -7.905 1.00 43.45 H new ATOM 0 HB3 ASP A 24 19.082 14.272 -8.927 1.00 43.45 H new ATOM 340 N GLN A 25 21.085 12.355 -10.877 1.00 74.12 N ATOM 341 CA GLN A 25 21.986 12.631 -11.991 1.00 5.14 C ATOM 342 C GLN A 25 21.595 13.923 -12.711 1.00 61.33 C ATOM 343 O GLN A 25 22.434 14.791 -12.942 1.00 2.43 O ATOM 344 CB GLN A 25 21.981 11.459 -12.979 1.00 50.45 C ATOM 345 CG GLN A 25 22.278 10.117 -12.327 1.00 62.10 C ATOM 346 CD GLN A 25 23.678 10.033 -11.750 1.00 4.10 C ATOM 347 OE1 GLN A 25 23.915 10.406 -10.598 1.00 73.34 O ATOM 348 NE2 GLN A 25 24.611 9.515 -12.532 1.00 42.45 N ATOM 0 H GLN A 25 20.333 11.701 -11.097 1.00 74.12 H new ATOM 0 HA GLN A 25 22.991 12.756 -11.588 1.00 5.14 H new ATOM 0 HB2 GLN A 25 21.008 11.410 -13.468 1.00 50.45 H new ATOM 0 HB3 GLN A 25 22.720 11.647 -13.758 1.00 50.45 H new ATOM 0 HG2 GLN A 25 21.553 9.937 -11.533 1.00 62.10 H new ATOM 0 HG3 GLN A 25 22.147 9.325 -13.064 1.00 62.10 H new ATOM 0 HE21 GLN A 25 24.376 9.218 -13.479 1.00 42.45 H new ATOM 0 HE22 GLN A 25 25.566 9.412 -12.188 1.00 42.45 H new ATOM 357 N HIS A 26 20.318 14.043 -13.072 1.00 20.14 N ATOM 358 CA HIS A 26 19.839 15.202 -13.829 1.00 44.33 C ATOM 359 C HIS A 26 18.314 15.275 -13.819 1.00 25.54 C ATOM 360 O HIS A 26 17.644 14.247 -13.860 1.00 2.13 O ATOM 361 CB HIS A 26 20.372 15.171 -15.275 1.00 1.43 C ATOM 362 CG HIS A 26 19.974 13.966 -16.096 1.00 15.33 C ATOM 363 ND1 HIS A 26 19.321 12.859 -15.589 1.00 25.13 N ATOM 364 CD2 HIS A 26 20.148 13.714 -17.417 1.00 31.34 C ATOM 365 CE1 HIS A 26 19.116 11.986 -16.559 1.00 13.51 C ATOM 366 NE2 HIS A 26 19.607 12.483 -17.677 1.00 71.22 N ATOM 0 H HIS A 26 19.597 13.355 -12.854 1.00 20.14 H new ATOM 0 HA HIS A 26 20.222 16.099 -13.342 1.00 44.33 H new ATOM 0 HB2 HIS A 26 20.026 16.068 -15.789 1.00 1.43 H new ATOM 0 HB3 HIS A 26 21.460 15.222 -15.242 1.00 1.43 H new ATOM 0 HD2 HIS A 26 20.626 14.365 -18.134 1.00 31.34 H new ATOM 0 HE1 HIS A 26 18.629 11.028 -16.454 1.00 13.51 H new ATOM 0 HE2 HIS A 26 19.587 12.025 -18.588 1.00 71.22 H new ATOM 375 N SER A 27 17.768 16.481 -13.759 1.00 70.05 N ATOM 376 CA SER A 27 16.323 16.656 -13.772 1.00 44.25 C ATOM 377 C SER A 27 15.918 17.962 -14.464 1.00 53.24 C ATOM 378 O SER A 27 16.653 18.958 -14.448 1.00 54.43 O ATOM 379 CB SER A 27 15.775 16.637 -12.343 1.00 40.02 C ATOM 380 OG SER A 27 16.153 15.451 -11.662 1.00 42.35 O ATOM 0 H SER A 27 18.301 17.349 -13.701 1.00 70.05 H new ATOM 0 HA SER A 27 15.896 15.827 -14.337 1.00 44.25 H new ATOM 0 HB2 SER A 27 16.145 17.506 -11.798 1.00 40.02 H new ATOM 0 HB3 SER A 27 14.688 16.715 -12.367 1.00 40.02 H new ATOM 0 HG SER A 27 15.791 15.467 -10.752 1.00 42.35 H new ATOM 386 N LEU A 28 14.745 17.945 -15.075 1.00 62.10 N ATOM 387 CA LEU A 28 14.169 19.139 -15.674 1.00 50.32 C ATOM 388 C LEU A 28 12.916 19.518 -14.902 1.00 31.11 C ATOM 389 O LEU A 28 11.909 18.809 -14.949 1.00 61.20 O ATOM 390 CB LEU A 28 13.835 18.901 -17.152 1.00 53.12 C ATOM 391 CG LEU A 28 14.650 19.730 -18.152 1.00 43.24 C ATOM 392 CD1 LEU A 28 14.352 21.214 -17.989 1.00 11.32 C ATOM 393 CD2 LEU A 28 16.140 19.461 -17.983 1.00 22.11 C ATOM 0 H LEU A 28 14.168 17.109 -15.170 1.00 62.10 H new ATOM 0 HA LEU A 28 14.893 19.953 -15.625 1.00 50.32 H new ATOM 0 HB2 LEU A 28 13.984 17.845 -17.375 1.00 53.12 H new ATOM 0 HB3 LEU A 28 12.777 19.113 -17.307 1.00 53.12 H new ATOM 0 HG LEU A 28 14.360 19.432 -19.159 1.00 43.24 H new ATOM 0 HD11 LEU A 28 14.940 21.784 -18.708 1.00 11.32 H new ATOM 0 HD12 LEU A 28 13.291 21.394 -18.165 1.00 11.32 H new ATOM 0 HD13 LEU A 28 14.611 21.528 -16.978 1.00 11.32 H new ATOM 0 HD21 LEU A 28 16.701 20.058 -18.701 1.00 22.11 H new ATOM 0 HD22 LEU A 28 16.446 19.728 -16.971 1.00 22.11 H new ATOM 0 HD23 LEU A 28 16.341 18.404 -18.155 1.00 22.11 H new ATOM 405 N TRP A 29 12.979 20.623 -14.179 1.00 50.34 N ATOM 406 CA TRP A 29 11.909 20.982 -13.266 1.00 20.41 C ATOM 407 C TRP A 29 11.260 22.301 -13.666 1.00 32.24 C ATOM 408 O TRP A 29 11.933 23.328 -13.765 1.00 74.10 O ATOM 409 CB TRP A 29 12.461 21.066 -11.841 1.00 43.11 C ATOM 410 CG TRP A 29 11.416 21.301 -10.792 1.00 62.11 C ATOM 411 CD1 TRP A 29 11.210 22.450 -10.085 1.00 23.24 C ATOM 412 CD2 TRP A 29 10.435 20.365 -10.331 1.00 74.32 C ATOM 413 NE1 TRP A 29 10.162 22.285 -9.211 1.00 60.32 N ATOM 414 CE2 TRP A 29 9.670 21.014 -9.345 1.00 25.15 C ATOM 415 CE3 TRP A 29 10.128 19.039 -10.656 1.00 12.00 C ATOM 416 CZ2 TRP A 29 8.622 20.387 -8.682 1.00 50.34 C ATOM 417 CZ3 TRP A 29 9.085 18.417 -9.996 1.00 73.52 C ATOM 418 CH2 TRP A 29 8.342 19.091 -9.020 1.00 70.13 C ATOM 0 H TRP A 29 13.756 21.284 -14.206 1.00 50.34 H new ATOM 0 HA TRP A 29 11.140 20.211 -13.311 1.00 20.41 H new ATOM 0 HB2 TRP A 29 12.988 20.140 -11.612 1.00 43.11 H new ATOM 0 HB3 TRP A 29 13.195 21.871 -11.794 1.00 43.11 H new ATOM 0 HD1 TRP A 29 11.786 23.357 -10.196 1.00 23.24 H new ATOM 0 HE1 TRP A 29 9.809 22.993 -8.568 1.00 60.32 H new ATOM 0 HE3 TRP A 29 10.695 18.512 -11.408 1.00 12.00 H new ATOM 0 HZ2 TRP A 29 8.049 20.904 -7.927 1.00 50.34 H new ATOM 0 HZ3 TRP A 29 8.839 17.393 -10.238 1.00 73.52 H new ATOM 0 HH2 TRP A 29 7.532 18.578 -8.524 1.00 70.13 H new ATOM 429 N PRO A 30 9.946 22.280 -13.921 1.00 72.53 N ATOM 430 CA PRO A 30 9.185 23.488 -14.222 1.00 63.44 C ATOM 431 C PRO A 30 8.924 24.321 -12.967 1.00 0.24 C ATOM 432 O PRO A 30 8.505 23.793 -11.937 1.00 73.54 O ATOM 433 CB PRO A 30 7.875 22.945 -14.794 1.00 4.34 C ATOM 434 CG PRO A 30 7.707 21.610 -14.157 1.00 3.34 C ATOM 435 CD PRO A 30 9.096 21.070 -13.937 1.00 51.14 C ATOM 0 HA PRO A 30 9.713 24.154 -14.904 1.00 63.44 H new ATOM 0 HB2 PRO A 30 7.038 23.603 -14.560 1.00 4.34 H new ATOM 0 HB3 PRO A 30 7.922 22.862 -15.880 1.00 4.34 H new ATOM 0 HG2 PRO A 30 7.168 21.694 -13.213 1.00 3.34 H new ATOM 0 HG3 PRO A 30 7.127 20.944 -14.796 1.00 3.34 H new ATOM 0 HD2 PRO A 30 9.167 20.519 -12.999 1.00 51.14 H new ATOM 0 HD3 PRO A 30 9.390 20.385 -14.733 1.00 51.14 H new ATOM 443 N VAL A 31 9.140 25.628 -13.068 1.00 5.34 N ATOM 444 CA VAL A 31 9.015 26.521 -11.920 1.00 31.12 C ATOM 445 C VAL A 31 7.555 26.833 -11.593 1.00 22.24 C ATOM 446 O VAL A 31 7.259 27.708 -10.778 1.00 72.24 O ATOM 447 CB VAL A 31 9.788 27.839 -12.137 1.00 4.33 C ATOM 448 CG1 VAL A 31 11.277 27.563 -12.239 1.00 70.22 C ATOM 449 CG2 VAL A 31 9.293 28.567 -13.381 1.00 74.32 C ATOM 0 H VAL A 31 9.403 26.095 -13.936 1.00 5.34 H new ATOM 0 HA VAL A 31 9.453 25.991 -11.074 1.00 31.12 H new ATOM 0 HB VAL A 31 9.608 28.485 -11.278 1.00 4.33 H new ATOM 0 HG11 VAL A 31 11.811 28.501 -12.392 1.00 70.22 H new ATOM 0 HG12 VAL A 31 11.624 27.094 -11.318 1.00 70.22 H new ATOM 0 HG13 VAL A 31 11.467 26.896 -13.080 1.00 70.22 H new ATOM 0 HG21 VAL A 31 9.855 29.492 -13.509 1.00 74.32 H new ATOM 0 HG22 VAL A 31 9.435 27.932 -14.255 1.00 74.32 H new ATOM 0 HG23 VAL A 31 8.234 28.799 -13.270 1.00 74.32 H new ATOM 459 N PHE A 32 6.644 26.116 -12.233 1.00 43.21 N ATOM 460 CA PHE A 32 5.233 26.219 -11.906 1.00 54.23 C ATOM 461 C PHE A 32 4.971 25.481 -10.598 1.00 21.23 C ATOM 462 O PHE A 32 4.082 25.840 -9.827 1.00 40.43 O ATOM 463 CB PHE A 32 4.377 25.643 -13.039 1.00 43.03 C ATOM 464 CG PHE A 32 2.899 25.827 -12.834 1.00 53.00 C ATOM 465 CD1 PHE A 32 2.311 27.064 -13.036 1.00 61.21 C ATOM 466 CD2 PHE A 32 2.099 24.767 -12.435 1.00 4.02 C ATOM 467 CE1 PHE A 32 0.954 27.242 -12.846 1.00 63.22 C ATOM 468 CE2 PHE A 32 0.740 24.939 -12.243 1.00 34.13 C ATOM 469 CZ PHE A 32 0.168 26.178 -12.447 1.00 44.13 C ATOM 0 H PHE A 32 6.858 25.457 -12.982 1.00 43.21 H new ATOM 0 HA PHE A 32 4.961 27.268 -11.786 1.00 54.23 H new ATOM 0 HB2 PHE A 32 4.666 26.116 -13.977 1.00 43.03 H new ATOM 0 HB3 PHE A 32 4.591 24.579 -13.139 1.00 43.03 H new ATOM 0 HD1 PHE A 32 2.920 27.900 -13.346 1.00 61.21 H new ATOM 0 HD2 PHE A 32 2.542 23.796 -12.272 1.00 4.02 H new ATOM 0 HE1 PHE A 32 0.508 28.212 -13.009 1.00 63.22 H new ATOM 0 HE2 PHE A 32 0.128 24.105 -11.934 1.00 34.13 H new ATOM 0 HZ PHE A 32 -0.892 26.316 -12.295 1.00 44.13 H new ATOM 479 N ALA A 33 5.782 24.461 -10.349 1.00 62.53 N ATOM 480 CA ALA A 33 5.709 23.709 -9.109 1.00 73.21 C ATOM 481 C ALA A 33 6.833 24.142 -8.178 1.00 14.11 C ATOM 482 O ALA A 33 7.930 24.475 -8.630 1.00 13.22 O ATOM 483 CB ALA A 33 5.780 22.216 -9.390 1.00 74.20 C ATOM 0 H ALA A 33 6.501 24.136 -10.995 1.00 62.53 H new ATOM 0 HA ALA A 33 4.756 23.914 -8.622 1.00 73.21 H new ATOM 0 HB1 ALA A 33 5.724 21.666 -8.451 1.00 74.20 H new ATOM 0 HB2 ALA A 33 4.947 21.926 -10.030 1.00 74.20 H new ATOM 0 HB3 ALA A 33 6.720 21.984 -9.891 1.00 74.20 H new ATOM 489 N ASP A 34 6.549 24.154 -6.885 1.00 73.54 N ATOM 490 CA ASP A 34 7.507 24.620 -5.889 1.00 12.01 C ATOM 491 C ASP A 34 8.686 23.661 -5.758 1.00 25.54 C ATOM 492 O ASP A 34 8.506 22.450 -5.614 1.00 43.40 O ATOM 493 CB ASP A 34 6.819 24.796 -4.534 1.00 72.34 C ATOM 494 CG ASP A 34 5.761 25.884 -4.554 1.00 35.13 C ATOM 495 OD1 ASP A 34 4.634 25.618 -5.021 1.00 44.20 O ATOM 496 OD2 ASP A 34 6.047 27.009 -4.086 1.00 51.51 O ATOM 0 H ASP A 34 5.658 23.845 -6.497 1.00 73.54 H new ATOM 0 HA ASP A 34 7.893 25.583 -6.223 1.00 12.01 H new ATOM 0 HB2 ASP A 34 6.359 23.853 -4.239 1.00 72.34 H new ATOM 0 HB3 ASP A 34 7.568 25.036 -3.779 1.00 72.34 H new ATOM 501 N ILE A 35 9.888 24.214 -5.819 1.00 23.41 N ATOM 502 CA ILE A 35 11.110 23.431 -5.680 1.00 54.34 C ATOM 503 C ILE A 35 11.309 23.035 -4.215 1.00 65.45 C ATOM 504 O ILE A 35 11.232 23.886 -3.327 1.00 14.24 O ATOM 505 CB ILE A 35 12.336 24.233 -6.176 1.00 10.14 C ATOM 506 CG1 ILE A 35 12.055 24.847 -7.552 1.00 72.42 C ATOM 507 CG2 ILE A 35 13.567 23.341 -6.240 1.00 64.03 C ATOM 508 CD1 ILE A 35 13.187 25.703 -8.084 1.00 60.24 C ATOM 0 H ILE A 35 10.045 25.211 -5.965 1.00 23.41 H new ATOM 0 HA ILE A 35 11.015 22.533 -6.290 1.00 54.34 H new ATOM 0 HB ILE A 35 12.527 25.039 -5.467 1.00 10.14 H new ATOM 0 HG12 ILE A 35 11.854 24.045 -8.263 1.00 72.42 H new ATOM 0 HG13 ILE A 35 11.151 25.453 -7.491 1.00 72.42 H new ATOM 0 HG21 ILE A 35 14.420 23.922 -6.591 1.00 64.03 H new ATOM 0 HG22 ILE A 35 13.782 22.945 -5.247 1.00 64.03 H new ATOM 0 HG23 ILE A 35 13.383 22.516 -6.928 1.00 64.03 H new ATOM 0 HD11 ILE A 35 12.913 26.102 -9.061 1.00 60.24 H new ATOM 0 HD12 ILE A 35 13.375 26.527 -7.395 1.00 60.24 H new ATOM 0 HD13 ILE A 35 14.088 25.097 -8.179 1.00 60.24 H new ATOM 520 N PRO A 36 11.542 21.738 -3.944 1.00 20.01 N ATOM 521 CA PRO A 36 11.636 21.214 -2.574 1.00 12.02 C ATOM 522 C PRO A 36 12.983 21.502 -1.882 1.00 43.41 C ATOM 523 O PRO A 36 13.217 22.614 -1.404 1.00 52.44 O ATOM 524 CB PRO A 36 11.420 19.709 -2.774 1.00 34.45 C ATOM 525 CG PRO A 36 11.960 19.433 -4.136 1.00 42.11 C ATOM 526 CD PRO A 36 11.705 20.673 -4.953 1.00 44.21 C ATOM 0 HA PRO A 36 10.913 21.688 -1.910 1.00 12.02 H new ATOM 0 HB2 PRO A 36 11.943 19.128 -2.014 1.00 34.45 H new ATOM 0 HB3 PRO A 36 10.364 19.447 -2.705 1.00 34.45 H new ATOM 0 HG2 PRO A 36 13.026 19.208 -4.093 1.00 42.11 H new ATOM 0 HG3 PRO A 36 11.469 18.567 -4.580 1.00 42.11 H new ATOM 0 HD2 PRO A 36 12.535 20.885 -5.627 1.00 44.21 H new ATOM 0 HD3 PRO A 36 10.813 20.568 -5.570 1.00 44.21 H new ATOM 534 N ALA A 37 13.860 20.502 -1.829 1.00 32.34 N ATOM 535 CA ALA A 37 15.119 20.618 -1.105 1.00 62.32 C ATOM 536 C ALA A 37 16.191 19.742 -1.742 1.00 3.44 C ATOM 537 O ALA A 37 15.872 18.808 -2.483 1.00 34.45 O ATOM 538 CB ALA A 37 14.911 20.228 0.349 1.00 21.30 C ATOM 0 H ALA A 37 13.719 19.599 -2.282 1.00 32.34 H new ATOM 0 HA ALA A 37 15.457 21.653 -1.153 1.00 62.32 H new ATOM 0 HB1 ALA A 37 15.854 20.316 0.888 1.00 21.30 H new ATOM 0 HB2 ALA A 37 14.172 20.890 0.801 1.00 21.30 H new ATOM 0 HB3 ALA A 37 14.557 19.198 0.403 1.00 21.30 H new ATOM 544 N GLY A 38 17.452 20.044 -1.456 1.00 61.52 N ATOM 545 CA GLY A 38 18.552 19.277 -2.014 1.00 71.31 C ATOM 546 C GLY A 38 18.735 19.543 -3.494 1.00 52.02 C ATOM 547 O GLY A 38 19.187 18.673 -4.243 1.00 65.45 O ATOM 0 H GLY A 38 17.734 20.810 -0.845 1.00 61.52 H new ATOM 0 HA2 GLY A 38 19.472 19.525 -1.485 1.00 71.31 H new ATOM 0 HA3 GLY A 38 18.370 18.214 -1.856 1.00 71.31 H new ATOM 551 N TRP A 39 18.386 20.752 -3.909 1.00 1.04 N ATOM 552 CA TRP A 39 18.383 21.107 -5.318 1.00 71.10 C ATOM 553 C TRP A 39 19.577 21.976 -5.700 1.00 53.52 C ATOM 554 O TRP A 39 19.984 22.875 -4.961 1.00 43.22 O ATOM 555 CB TRP A 39 17.078 21.819 -5.686 1.00 61.05 C ATOM 556 CG TRP A 39 16.667 22.897 -4.724 1.00 75.23 C ATOM 557 CD1 TRP A 39 15.902 22.738 -3.607 1.00 40.04 C ATOM 558 CD2 TRP A 39 16.974 24.296 -4.803 1.00 15.24 C ATOM 559 NE1 TRP A 39 15.719 23.945 -2.980 1.00 74.21 N ATOM 560 CE2 TRP A 39 16.366 24.919 -3.694 1.00 52.15 C ATOM 561 CE3 TRP A 39 17.705 25.082 -5.697 1.00 41.43 C ATOM 562 CZ2 TRP A 39 16.468 26.291 -3.462 1.00 4.21 C ATOM 563 CZ3 TRP A 39 17.803 26.441 -5.465 1.00 21.35 C ATOM 564 CH2 TRP A 39 17.189 27.034 -4.357 1.00 62.42 C ATOM 0 H TRP A 39 18.100 21.506 -3.285 1.00 1.04 H new ATOM 0 HA TRP A 39 18.462 20.177 -5.881 1.00 71.10 H new ATOM 0 HB2 TRP A 39 17.184 22.256 -6.679 1.00 61.05 H new ATOM 0 HB3 TRP A 39 16.280 21.080 -5.747 1.00 61.05 H new ATOM 0 HD1 TRP A 39 15.498 21.797 -3.264 1.00 40.04 H new ATOM 0 HE1 TRP A 39 15.188 24.093 -2.122 1.00 74.21 H new ATOM 0 HE3 TRP A 39 18.185 24.635 -6.555 1.00 41.43 H new ATOM 0 HZ2 TRP A 39 15.995 26.750 -2.607 1.00 4.21 H new ATOM 0 HZ3 TRP A 39 18.364 27.057 -6.152 1.00 21.35 H new ATOM 0 HH2 TRP A 39 17.286 28.099 -4.205 1.00 62.42 H new ATOM 575 N ARG A 40 20.137 21.674 -6.859 1.00 15.10 N ATOM 576 CA ARG A 40 21.186 22.476 -7.458 1.00 61.03 C ATOM 577 C ARG A 40 20.721 22.994 -8.814 1.00 54.24 C ATOM 578 O ARG A 40 20.471 22.217 -9.739 1.00 13.25 O ATOM 579 CB ARG A 40 22.473 21.653 -7.612 1.00 5.24 C ATOM 580 CG ARG A 40 23.532 22.312 -8.487 1.00 52.34 C ATOM 581 CD ARG A 40 23.988 23.646 -7.921 1.00 31.33 C ATOM 582 NE ARG A 40 24.693 23.492 -6.654 1.00 23.32 N ATOM 583 CZ ARG A 40 25.433 24.443 -6.097 1.00 30.25 C ATOM 584 NH1 ARG A 40 25.522 25.639 -6.658 1.00 71.53 N ATOM 585 NH2 ARG A 40 26.065 24.204 -4.957 1.00 14.54 N ATOM 0 H ARG A 40 19.873 20.859 -7.413 1.00 15.10 H new ATOM 0 HA ARG A 40 21.401 23.323 -6.806 1.00 61.03 H new ATOM 0 HB2 ARG A 40 22.895 21.471 -6.624 1.00 5.24 H new ATOM 0 HB3 ARG A 40 22.221 20.681 -8.035 1.00 5.24 H new ATOM 0 HG2 ARG A 40 24.390 21.646 -8.582 1.00 52.34 H new ATOM 0 HG3 ARG A 40 23.132 22.461 -9.490 1.00 52.34 H new ATOM 0 HD2 ARG A 40 24.640 24.141 -8.641 1.00 31.33 H new ATOM 0 HD3 ARG A 40 23.123 24.293 -7.778 1.00 31.33 H new ATOM 0 HE ARG A 40 24.613 22.600 -6.166 1.00 23.32 H new ATOM 0 HH11 ARG A 40 25.020 25.835 -7.524 1.00 71.53 H new ATOM 0 HH12 ARG A 40 26.093 26.365 -6.224 1.00 71.53 H new ATOM 0 HH21 ARG A 40 25.982 23.291 -4.510 1.00 14.54 H new ATOM 0 HH22 ARG A 40 26.634 24.933 -4.527 1.00 14.54 H new ATOM 599 N VAL A 41 20.579 24.305 -8.921 1.00 40.24 N ATOM 600 CA VAL A 41 20.227 24.923 -10.186 1.00 71.24 C ATOM 601 C VAL A 41 21.480 25.126 -11.023 1.00 31.12 C ATOM 602 O VAL A 41 22.342 25.934 -10.678 1.00 65.41 O ATOM 603 CB VAL A 41 19.511 26.280 -9.992 1.00 61.45 C ATOM 604 CG1 VAL A 41 19.179 26.918 -11.334 1.00 25.00 C ATOM 605 CG2 VAL A 41 18.248 26.104 -9.164 1.00 14.32 C ATOM 0 H VAL A 41 20.702 24.959 -8.148 1.00 40.24 H new ATOM 0 HA VAL A 41 19.536 24.253 -10.697 1.00 71.24 H new ATOM 0 HB VAL A 41 20.189 26.945 -9.457 1.00 61.45 H new ATOM 0 HG11 VAL A 41 18.676 27.871 -11.169 1.00 25.00 H new ATOM 0 HG12 VAL A 41 20.099 27.085 -11.895 1.00 25.00 H new ATOM 0 HG13 VAL A 41 18.524 26.255 -11.900 1.00 25.00 H new ATOM 0 HG21 VAL A 41 17.758 27.069 -9.038 1.00 14.32 H new ATOM 0 HG22 VAL A 41 17.572 25.417 -9.673 1.00 14.32 H new ATOM 0 HG23 VAL A 41 18.508 25.699 -8.186 1.00 14.32 H new ATOM 615 N VAL A 42 21.590 24.369 -12.101 1.00 40.32 N ATOM 616 CA VAL A 42 22.737 24.486 -12.987 1.00 63.24 C ATOM 617 C VAL A 42 22.534 25.662 -13.933 1.00 50.15 C ATOM 618 O VAL A 42 23.461 26.419 -14.219 1.00 15.22 O ATOM 619 CB VAL A 42 22.961 23.192 -13.798 1.00 42.14 C ATOM 620 CG1 VAL A 42 24.218 23.296 -14.649 1.00 23.52 C ATOM 621 CG2 VAL A 42 23.044 21.989 -12.868 1.00 52.31 C ATOM 0 H VAL A 42 20.903 23.670 -12.384 1.00 40.32 H new ATOM 0 HA VAL A 42 23.623 24.653 -12.374 1.00 63.24 H new ATOM 0 HB VAL A 42 22.110 23.057 -14.465 1.00 42.14 H new ATOM 0 HG11 VAL A 42 24.354 22.372 -15.211 1.00 23.52 H new ATOM 0 HG12 VAL A 42 24.120 24.131 -15.342 1.00 23.52 H new ATOM 0 HG13 VAL A 42 25.081 23.459 -14.004 1.00 23.52 H new ATOM 0 HG21 VAL A 42 23.202 21.085 -13.456 1.00 52.31 H new ATOM 0 HG22 VAL A 42 23.875 22.121 -12.175 1.00 52.31 H new ATOM 0 HG23 VAL A 42 22.114 21.899 -12.306 1.00 52.31 H new ATOM 631 N HIS A 43 21.299 25.817 -14.385 1.00 32.14 N ATOM 632 CA HIS A 43 20.918 26.908 -15.270 1.00 42.41 C ATOM 633 C HIS A 43 19.434 27.184 -15.119 1.00 1.25 C ATOM 634 O HIS A 43 18.675 26.295 -14.720 1.00 24.14 O ATOM 635 CB HIS A 43 21.248 26.591 -16.736 1.00 4.00 C ATOM 636 CG HIS A 43 22.584 27.107 -17.182 1.00 10.14 C ATOM 637 ND1 HIS A 43 22.793 28.418 -17.552 1.00 72.12 N ATOM 638 CD2 HIS A 43 23.783 26.486 -17.315 1.00 61.44 C ATOM 639 CE1 HIS A 43 24.057 28.583 -17.891 1.00 25.41 C ATOM 640 NE2 HIS A 43 24.678 27.429 -17.755 1.00 3.32 N ATOM 0 H HIS A 43 20.531 25.189 -14.148 1.00 32.14 H new ATOM 0 HA HIS A 43 21.491 27.792 -14.988 1.00 42.41 H new ATOM 0 HB2 HIS A 43 21.220 25.511 -16.879 1.00 4.00 H new ATOM 0 HB3 HIS A 43 20.473 27.017 -17.373 1.00 4.00 H new ATOM 0 HD2 HIS A 43 23.993 25.446 -17.113 1.00 61.44 H new ATOM 0 HE1 HIS A 43 24.506 29.507 -18.224 1.00 25.41 H new ATOM 0 HE2 HIS A 43 25.666 27.263 -17.946 1.00 3.32 H new ATOM 649 N GLY A 44 19.033 28.408 -15.425 1.00 64.42 N ATOM 650 CA GLY A 44 17.653 28.805 -15.257 1.00 40.31 C ATOM 651 C GLY A 44 16.766 28.345 -16.391 1.00 11.43 C ATOM 652 O GLY A 44 16.824 27.189 -16.810 1.00 14.32 O ATOM 0 H GLY A 44 19.645 29.138 -15.790 1.00 64.42 H new ATOM 0 HA2 GLY A 44 17.275 28.398 -14.319 1.00 40.31 H new ATOM 0 HA3 GLY A 44 17.600 29.891 -15.178 1.00 40.31 H new ATOM 656 N GLU A 45 15.949 29.251 -16.900 1.00 41.53 N ATOM 657 CA GLU A 45 15.014 28.897 -17.952 1.00 24.13 C ATOM 658 C GLU A 45 15.622 29.161 -19.316 1.00 75.21 C ATOM 659 O GLU A 45 15.648 30.281 -19.827 1.00 73.32 O ATOM 660 CB GLU A 45 13.658 29.601 -17.781 1.00 41.13 C ATOM 661 CG GLU A 45 13.719 30.890 -16.989 1.00 22.15 C ATOM 662 CD GLU A 45 14.265 32.061 -17.772 1.00 40.03 C ATOM 663 OE1 GLU A 45 13.589 32.514 -18.716 1.00 61.15 O ATOM 664 OE2 GLU A 45 15.356 32.556 -17.426 1.00 54.25 O ATOM 0 H GLU A 45 15.914 30.227 -16.605 1.00 41.53 H new ATOM 0 HA GLU A 45 14.815 27.828 -17.875 1.00 24.13 H new ATOM 0 HB2 GLU A 45 13.246 29.814 -18.767 1.00 41.13 H new ATOM 0 HB3 GLU A 45 12.967 28.918 -17.287 1.00 41.13 H new ATOM 0 HG2 GLU A 45 12.718 31.136 -16.636 1.00 22.15 H new ATOM 0 HG3 GLU A 45 14.339 30.734 -16.106 1.00 22.15 H new ATOM 671 N ALA A 46 16.132 28.090 -19.867 1.00 42.34 N ATOM 672 CA ALA A 46 16.688 28.074 -21.208 1.00 4.43 C ATOM 673 C ALA A 46 15.892 27.105 -22.068 1.00 3.13 C ATOM 674 O ALA A 46 15.106 26.327 -21.533 1.00 72.05 O ATOM 675 CB ALA A 46 18.158 27.686 -21.173 1.00 74.23 C ATOM 0 H ALA A 46 16.176 27.187 -19.395 1.00 42.34 H new ATOM 0 HA ALA A 46 16.620 29.073 -21.640 1.00 4.43 H new ATOM 0 HB1 ALA A 46 18.557 27.680 -22.187 1.00 74.23 H new ATOM 0 HB2 ALA A 46 18.710 28.407 -20.570 1.00 74.23 H new ATOM 0 HB3 ALA A 46 18.262 26.693 -20.736 1.00 74.23 H new ATOM 681 N SER A 47 16.080 27.170 -23.386 1.00 52.43 N ATOM 682 CA SER A 47 15.340 26.324 -24.327 1.00 21.43 C ATOM 683 C SER A 47 15.255 24.874 -23.834 1.00 15.04 C ATOM 684 O SER A 47 16.263 24.278 -23.455 1.00 74.34 O ATOM 685 CB SER A 47 16.009 26.377 -25.703 1.00 75.44 C ATOM 686 OG SER A 47 16.180 27.721 -26.132 1.00 33.40 O ATOM 0 H SER A 47 16.744 27.805 -23.830 1.00 52.43 H new ATOM 0 HA SER A 47 14.322 26.707 -24.401 1.00 21.43 H new ATOM 0 HB2 SER A 47 16.977 25.879 -25.660 1.00 75.44 H new ATOM 0 HB3 SER A 47 15.403 25.834 -26.428 1.00 75.44 H new ATOM 0 HG SER A 47 16.611 27.731 -27.012 1.00 33.40 H new ATOM 692 N ARG A 48 14.040 24.328 -23.831 1.00 24.40 N ATOM 693 CA ARG A 48 13.777 22.986 -23.301 1.00 63.42 C ATOM 694 C ARG A 48 14.691 21.954 -23.958 1.00 12.32 C ATOM 695 O ARG A 48 15.302 21.133 -23.273 1.00 12.12 O ATOM 696 CB ARG A 48 12.292 22.627 -23.510 1.00 31.24 C ATOM 697 CG ARG A 48 11.812 21.350 -22.818 1.00 63.13 C ATOM 698 CD ARG A 48 12.240 20.087 -23.558 1.00 15.30 C ATOM 699 NE ARG A 48 11.844 20.103 -24.968 1.00 30.40 N ATOM 700 CZ ARG A 48 12.225 19.187 -25.855 1.00 64.14 C ATOM 701 NH1 ARG A 48 12.916 18.122 -25.463 1.00 2.12 N ATOM 702 NH2 ARG A 48 11.884 19.318 -27.130 1.00 42.11 N ATOM 0 H ARG A 48 13.211 24.799 -24.194 1.00 24.40 H new ATOM 0 HA ARG A 48 13.991 22.979 -22.232 1.00 63.42 H new ATOM 0 HB2 ARG A 48 11.683 23.460 -23.157 1.00 31.24 H new ATOM 0 HB3 ARG A 48 12.109 22.529 -24.580 1.00 31.24 H new ATOM 0 HG2 ARG A 48 12.205 21.322 -21.802 1.00 63.13 H new ATOM 0 HG3 ARG A 48 10.725 21.370 -22.739 1.00 63.13 H new ATOM 0 HD2 ARG A 48 13.322 19.978 -23.489 1.00 15.30 H new ATOM 0 HD3 ARG A 48 11.800 19.217 -23.070 1.00 15.30 H new ATOM 0 HE ARG A 48 11.241 20.860 -25.289 1.00 30.40 H new ATOM 0 HH11 ARG A 48 13.156 18.004 -24.479 1.00 2.12 H new ATOM 0 HH12 ARG A 48 13.206 17.422 -26.146 1.00 2.12 H new ATOM 0 HH21 ARG A 48 11.330 20.120 -27.430 1.00 42.11 H new ATOM 0 HH22 ARG A 48 12.176 18.616 -27.811 1.00 42.11 H new ATOM 716 N ALA A 49 14.790 22.007 -25.281 1.00 71.21 N ATOM 717 CA ALA A 49 15.634 21.079 -26.020 1.00 23.33 C ATOM 718 C ALA A 49 17.089 21.223 -25.595 1.00 12.42 C ATOM 719 O ALA A 49 17.789 20.230 -25.405 1.00 4.23 O ATOM 720 CB ALA A 49 15.487 21.303 -27.517 1.00 24.31 C ATOM 0 H ALA A 49 14.296 22.683 -25.863 1.00 71.21 H new ATOM 0 HA ALA A 49 15.311 20.063 -25.792 1.00 23.33 H new ATOM 0 HB1 ALA A 49 16.125 20.601 -28.054 1.00 24.31 H new ATOM 0 HB2 ALA A 49 14.448 21.146 -27.808 1.00 24.31 H new ATOM 0 HB3 ALA A 49 15.782 22.323 -27.763 1.00 24.31 H new ATOM 726 N ALA A 50 17.523 22.466 -25.415 1.00 1.42 N ATOM 727 CA ALA A 50 18.886 22.753 -24.992 1.00 72.11 C ATOM 728 C ALA A 50 19.144 22.229 -23.584 1.00 72.52 C ATOM 729 O ALA A 50 20.230 21.747 -23.287 1.00 11.34 O ATOM 730 CB ALA A 50 19.158 24.248 -25.052 1.00 20.13 C ATOM 0 H ALA A 50 16.945 23.294 -25.557 1.00 1.42 H new ATOM 0 HA ALA A 50 19.564 22.243 -25.676 1.00 72.11 H new ATOM 0 HB1 ALA A 50 20.181 24.445 -24.732 1.00 20.13 H new ATOM 0 HB2 ALA A 50 19.023 24.602 -26.074 1.00 20.13 H new ATOM 0 HB3 ALA A 50 18.465 24.771 -24.392 1.00 20.13 H new ATOM 736 N CYS A 51 18.136 22.331 -22.725 1.00 34.11 N ATOM 737 CA CYS A 51 18.243 21.850 -21.355 1.00 53.12 C ATOM 738 C CYS A 51 18.375 20.327 -21.315 1.00 24.13 C ATOM 739 O CYS A 51 19.222 19.793 -20.602 1.00 22.31 O ATOM 740 CB CYS A 51 17.037 22.306 -20.534 1.00 2.53 C ATOM 741 SG CYS A 51 16.934 24.096 -20.318 1.00 11.35 S ATOM 0 H CYS A 51 17.233 22.744 -22.956 1.00 34.11 H new ATOM 0 HA CYS A 51 19.145 22.277 -20.916 1.00 53.12 H new ATOM 0 HB2 CYS A 51 16.126 21.955 -21.019 1.00 2.53 H new ATOM 0 HB3 CYS A 51 17.078 21.833 -19.553 1.00 2.53 H new ATOM 0 HG CYS A 51 16.121 24.594 -21.202 1.00 11.35 H new ATOM 747 N LEU A 52 17.545 19.632 -22.089 1.00 14.24 N ATOM 748 CA LEU A 52 17.623 18.175 -22.171 1.00 14.11 C ATOM 749 C LEU A 52 18.945 17.751 -22.794 1.00 14.41 C ATOM 750 O LEU A 52 19.595 16.822 -22.322 1.00 13.15 O ATOM 751 CB LEU A 52 16.447 17.608 -22.971 1.00 54.05 C ATOM 752 CG LEU A 52 15.186 17.286 -22.158 1.00 21.41 C ATOM 753 CD1 LEU A 52 15.475 16.202 -21.130 1.00 71.20 C ATOM 754 CD2 LEU A 52 14.635 18.532 -21.478 1.00 63.03 C ATOM 0 H LEU A 52 16.815 20.051 -22.665 1.00 14.24 H new ATOM 0 HA LEU A 52 17.568 17.773 -21.159 1.00 14.11 H new ATOM 0 HB2 LEU A 52 16.183 18.323 -23.750 1.00 54.05 H new ATOM 0 HB3 LEU A 52 16.777 16.698 -23.472 1.00 54.05 H new ATOM 0 HG LEU A 52 14.428 16.918 -22.849 1.00 21.41 H new ATOM 0 HD11 LEU A 52 14.569 15.987 -20.563 1.00 71.20 H new ATOM 0 HD12 LEU A 52 15.808 15.297 -21.639 1.00 71.20 H new ATOM 0 HD13 LEU A 52 16.256 16.544 -20.450 1.00 71.20 H new ATOM 0 HD21 LEU A 52 13.742 18.272 -20.910 1.00 63.03 H new ATOM 0 HD22 LEU A 52 15.387 18.941 -20.804 1.00 63.03 H new ATOM 0 HD23 LEU A 52 14.381 19.276 -22.233 1.00 63.03 H new ATOM 766 N ASP A 53 19.341 18.452 -23.846 1.00 61.53 N ATOM 767 CA ASP A 53 20.639 18.236 -24.474 1.00 54.43 C ATOM 768 C ASP A 53 21.755 18.415 -23.445 1.00 63.52 C ATOM 769 O ASP A 53 22.658 17.578 -23.321 1.00 62.44 O ATOM 770 CB ASP A 53 20.807 19.229 -25.627 1.00 40.30 C ATOM 771 CG ASP A 53 22.164 19.158 -26.285 1.00 11.42 C ATOM 772 OD1 ASP A 53 22.333 18.360 -27.227 1.00 63.05 O ATOM 773 OD2 ASP A 53 23.066 19.922 -25.880 1.00 1.13 O ATOM 0 H ASP A 53 18.779 19.180 -24.286 1.00 61.53 H new ATOM 0 HA ASP A 53 20.695 17.220 -24.864 1.00 54.43 H new ATOM 0 HB2 ASP A 53 20.038 19.039 -26.376 1.00 40.30 H new ATOM 0 HB3 ASP A 53 20.645 20.240 -25.253 1.00 40.30 H new ATOM 778 N TYR A 54 21.644 19.495 -22.681 1.00 62.01 N ATOM 779 CA TYR A 54 22.623 19.853 -21.665 1.00 33.33 C ATOM 780 C TYR A 54 22.756 18.755 -20.611 1.00 54.33 C ATOM 781 O TYR A 54 23.861 18.299 -20.317 1.00 52.04 O ATOM 782 CB TYR A 54 22.191 21.170 -21.004 1.00 21.41 C ATOM 783 CG TYR A 54 23.247 21.844 -20.158 1.00 53.34 C ATOM 784 CD1 TYR A 54 23.429 21.495 -18.826 1.00 62.33 C ATOM 785 CD2 TYR A 54 24.047 22.846 -20.689 1.00 31.52 C ATOM 786 CE1 TYR A 54 24.383 22.121 -18.051 1.00 32.53 C ATOM 787 CE2 TYR A 54 25.002 23.480 -19.921 1.00 53.11 C ATOM 788 CZ TYR A 54 25.166 23.116 -18.603 1.00 2.30 C ATOM 789 OH TYR A 54 26.116 23.744 -17.835 1.00 25.04 O ATOM 0 H TYR A 54 20.866 20.151 -22.751 1.00 62.01 H new ATOM 0 HA TYR A 54 23.597 19.973 -22.140 1.00 33.33 H new ATOM 0 HB2 TYR A 54 21.877 21.863 -21.784 1.00 21.41 H new ATOM 0 HB3 TYR A 54 21.319 20.975 -20.380 1.00 21.41 H new ATOM 0 HD1 TYR A 54 22.814 20.721 -18.390 1.00 62.33 H new ATOM 0 HD2 TYR A 54 23.920 23.135 -21.722 1.00 31.52 H new ATOM 0 HE1 TYR A 54 24.517 21.835 -17.018 1.00 32.53 H new ATOM 0 HE2 TYR A 54 25.617 24.257 -20.351 1.00 53.11 H new ATOM 0 HH TYR A 54 26.580 24.418 -18.375 1.00 25.04 H new ATOM 799 N VAL A 55 21.630 18.325 -20.054 1.00 13.21 N ATOM 800 CA VAL A 55 21.649 17.353 -18.966 1.00 73.54 C ATOM 801 C VAL A 55 22.087 15.973 -19.447 1.00 63.52 C ATOM 802 O VAL A 55 22.799 15.261 -18.738 1.00 1.14 O ATOM 803 CB VAL A 55 20.280 17.242 -18.254 1.00 74.32 C ATOM 804 CG1 VAL A 55 19.873 18.579 -17.674 1.00 11.35 C ATOM 805 CG2 VAL A 55 19.196 16.723 -19.188 1.00 3.21 C ATOM 0 H VAL A 55 20.698 18.631 -20.335 1.00 13.21 H new ATOM 0 HA VAL A 55 22.380 17.724 -18.247 1.00 73.54 H new ATOM 0 HB VAL A 55 20.393 16.521 -17.444 1.00 74.32 H new ATOM 0 HG11 VAL A 55 18.908 18.481 -17.177 1.00 11.35 H new ATOM 0 HG12 VAL A 55 20.621 18.905 -16.952 1.00 11.35 H new ATOM 0 HG13 VAL A 55 19.796 19.315 -18.475 1.00 11.35 H new ATOM 0 HG21 VAL A 55 18.251 16.660 -18.649 1.00 3.21 H new ATOM 0 HG22 VAL A 55 19.087 17.403 -20.033 1.00 3.21 H new ATOM 0 HG23 VAL A 55 19.473 15.734 -19.552 1.00 3.21 H new ATOM 815 N GLU A 56 21.670 15.601 -20.647 1.00 10.40 N ATOM 816 CA GLU A 56 21.982 14.287 -21.194 1.00 61.52 C ATOM 817 C GLU A 56 23.447 14.178 -21.588 1.00 34.54 C ATOM 818 O GLU A 56 24.063 13.127 -21.424 1.00 73.34 O ATOM 819 CB GLU A 56 21.074 13.996 -22.380 1.00 74.35 C ATOM 820 CG GLU A 56 19.640 13.724 -21.969 1.00 71.41 C ATOM 821 CD GLU A 56 19.431 12.295 -21.516 1.00 3.14 C ATOM 822 OE1 GLU A 56 19.303 11.409 -22.386 1.00 12.33 O ATOM 823 OE2 GLU A 56 19.400 12.048 -20.291 1.00 13.14 O ATOM 0 H GLU A 56 21.113 16.192 -21.264 1.00 10.40 H new ATOM 0 HA GLU A 56 21.804 13.541 -20.420 1.00 61.52 H new ATOM 0 HB2 GLU A 56 21.096 14.843 -23.065 1.00 74.35 H new ATOM 0 HB3 GLU A 56 21.461 13.135 -22.925 1.00 74.35 H new ATOM 0 HG2 GLU A 56 19.361 14.402 -21.163 1.00 71.41 H new ATOM 0 HG3 GLU A 56 18.978 13.937 -22.808 1.00 71.41 H new ATOM 830 N LYS A 57 24.007 15.262 -22.107 1.00 70.11 N ATOM 831 CA LYS A 57 25.419 15.283 -22.474 1.00 60.22 C ATOM 832 C LYS A 57 26.314 15.438 -21.248 1.00 10.13 C ATOM 833 O LYS A 57 27.522 15.214 -21.322 1.00 34.22 O ATOM 834 CB LYS A 57 25.686 16.372 -23.508 1.00 64.25 C ATOM 835 CG LYS A 57 25.364 15.919 -24.925 1.00 75.40 C ATOM 836 CD LYS A 57 24.891 17.061 -25.808 1.00 11.15 C ATOM 837 CE LYS A 57 25.923 18.172 -25.934 1.00 5.52 C ATOM 838 NZ LYS A 57 25.430 19.267 -26.811 1.00 33.13 N ATOM 0 H LYS A 57 23.510 16.135 -22.283 1.00 70.11 H new ATOM 0 HA LYS A 57 25.666 14.322 -22.926 1.00 60.22 H new ATOM 0 HB2 LYS A 57 25.090 17.252 -23.267 1.00 64.25 H new ATOM 0 HB3 LYS A 57 26.733 16.671 -23.454 1.00 64.25 H new ATOM 0 HG2 LYS A 57 26.250 15.465 -25.368 1.00 75.40 H new ATOM 0 HG3 LYS A 57 24.594 15.148 -24.890 1.00 75.40 H new ATOM 0 HD2 LYS A 57 24.656 16.675 -26.800 1.00 11.15 H new ATOM 0 HD3 LYS A 57 23.968 17.473 -25.399 1.00 11.15 H new ATOM 0 HE2 LYS A 57 26.155 18.570 -24.946 1.00 5.52 H new ATOM 0 HE3 LYS A 57 26.850 17.767 -26.340 1.00 5.52 H new ATOM 0 HZ1 LYS A 57 26.209 19.925 -27.016 1.00 33.13 H new ATOM 0 HZ2 LYS A 57 25.073 18.865 -27.701 1.00 33.13 H new ATOM 0 HZ3 LYS A 57 24.663 19.778 -26.330 1.00 33.13 H new