USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 499 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 35 HIS : no HD1:sc= -1.63 K(o=-1.7,f=-0.44) USER MOD Set 1.2: A 73 THR OG1 : rot -175:sc= -0.0647 USER MOD Single : A 14 SER OG : rot 23:sc= 0.1 USER MOD Single : A 16 ASN : amide:sc= -0.642 K(o=-0.64,f=-0.049) USER MOD Single : A 21 SER OG : rot -20:sc= 0.908 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc=0.000679 USER MOD Single : A 30 GLN : amide:sc= -0.137 X(o=-0.14,f=-0.14) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 MET CE :methyl -166:sc= -0.552 (180deg=-1.37) USER MOD Single : A 43 CYS SG : rot -35:sc= 0.00289 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 76:sc= 1.23 USER MOD Single : A 60 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.921) USER MOD Single : A 63 MET CE :methyl -174:sc= -1.98 (180deg=-2) USER MOD Single : A 64 THR OG1 : rot 77:sc= 1.26 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 ASN : amide:sc= -0.117 K(o=-0.12,f=-0.74) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 SER OG : rot -64:sc= 1.64 USER MOD Single : A 78 HIS : no HE2:sc= 0.00277 K(o=0.0028,f=-0.59) USER MOD Single : A 82 THR OG1 : rot 180:sc= -0.556 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 153:sc= 1.22 (180deg=0.212) USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 14 -4.793 11.621 -6.779 1.00 63.43 N ATOM 180 CA SER A 14 -3.805 12.557 -6.265 1.00 55.53 C ATOM 181 C SER A 14 -2.453 11.847 -6.164 1.00 21.32 C ATOM 182 O SER A 14 -2.375 10.620 -6.291 1.00 52.51 O ATOM 183 CB SER A 14 -4.215 13.059 -4.877 1.00 63.31 C ATOM 184 OG SER A 14 -5.542 13.551 -4.825 1.00 33.20 O ATOM 0 HA SER A 14 -3.736 13.409 -6.941 1.00 55.53 H new ATOM 0 HB2 SER A 14 -4.109 12.246 -4.159 1.00 63.31 H new ATOM 0 HB3 SER A 14 -3.530 13.849 -4.568 1.00 63.31 H new ATOM 0 HG SER A 14 -6.063 13.164 -5.559 1.00 33.20 H new ATOM 189 N GLU A 15 -1.391 12.579 -5.818 1.00 72.21 N ATOM 190 CA GLU A 15 -0.084 12.002 -5.513 1.00 14.23 C ATOM 191 C GLU A 15 -0.071 11.264 -4.153 1.00 32.31 C ATOM 192 O GLU A 15 0.885 11.392 -3.391 1.00 40.51 O ATOM 193 CB GLU A 15 1.034 13.056 -5.560 1.00 72.00 C ATOM 194 CG GLU A 15 1.163 13.902 -6.837 1.00 21.35 C ATOM 195 CD GLU A 15 0.398 15.224 -6.758 1.00 20.45 C ATOM 196 OE1 GLU A 15 0.569 15.952 -5.754 1.00 44.11 O ATOM 197 OE2 GLU A 15 -0.397 15.526 -7.676 1.00 71.20 O ATOM 0 H GLU A 15 -1.417 13.596 -5.742 1.00 72.21 H new ATOM 0 HA GLU A 15 0.110 11.266 -6.293 1.00 14.23 H new ATOM 0 HB2 GLU A 15 0.890 13.736 -4.720 1.00 72.00 H new ATOM 0 HB3 GLU A 15 1.983 12.546 -5.398 1.00 72.00 H new ATOM 0 HG2 GLU A 15 2.217 14.109 -7.024 1.00 21.35 H new ATOM 0 HG3 GLU A 15 0.796 13.326 -7.686 1.00 21.35 H new ATOM 202 N ASN A 16 -1.132 10.549 -3.760 1.00 11.54 N ATOM 203 CA ASN A 16 -1.217 9.848 -2.470 1.00 61.40 C ATOM 204 C ASN A 16 -1.866 8.462 -2.670 1.00 51.14 C ATOM 205 O ASN A 16 -2.539 7.964 -1.767 1.00 55.40 O ATOM 206 CB ASN A 16 -1.904 10.711 -1.359 1.00 22.31 C ATOM 207 CG ASN A 16 -1.952 12.222 -1.591 1.00 34.13 C ATOM 208 OD1 ASN A 16 -3.017 12.809 -1.733 1.00 72.34 O ATOM 209 ND2 ASN A 16 -0.814 12.897 -1.691 1.00 42.23 N ATOM 0 H ASN A 16 -1.967 10.439 -4.335 1.00 11.54 H new ATOM 0 HA ASN A 16 -0.207 9.684 -2.095 1.00 61.40 H new ATOM 0 HB2 ASN A 16 -2.926 10.354 -1.235 1.00 22.31 H new ATOM 0 HB3 ASN A 16 -1.386 10.528 -0.418 1.00 22.31 H new ATOM 0 HD21 ASN A 16 -0.830 13.898 -1.885 1.00 42.23 H new ATOM 0 HD22 ASN A 16 0.077 12.415 -1.574 1.00 42.23 H new ATOM 215 N ARG A 17 -1.725 7.835 -3.852 1.00 51.11 N ATOM 216 CA ARG A 17 -2.520 6.661 -4.231 1.00 13.22 C ATOM 217 C ARG A 17 -1.649 5.495 -4.704 1.00 0.24 C ATOM 218 O ARG A 17 -0.648 5.702 -5.394 1.00 33.03 O ATOM 219 CB ARG A 17 -3.563 7.090 -5.288 1.00 21.31 C ATOM 220 CG ARG A 17 -4.986 6.643 -4.922 1.00 4.44 C ATOM 221 CD ARG A 17 -5.618 5.708 -5.940 1.00 74.03 C ATOM 222 NE ARG A 17 -7.047 5.518 -5.644 1.00 41.14 N ATOM 223 CZ ARG A 17 -7.886 4.754 -6.346 1.00 35.24 C ATOM 224 NH1 ARG A 17 -7.453 4.101 -7.419 1.00 3.12 N ATOM 225 NH2 ARG A 17 -9.158 4.655 -5.978 1.00 43.12 N ATOM 0 H ARG A 17 -1.059 8.129 -4.566 1.00 51.11 H new ATOM 0 HA ARG A 17 -3.042 6.283 -3.352 1.00 13.22 H new ATOM 0 HB2 ARG A 17 -3.542 8.174 -5.396 1.00 21.31 H new ATOM 0 HB3 ARG A 17 -3.290 6.668 -6.255 1.00 21.31 H new ATOM 0 HG2 ARG A 17 -4.962 6.146 -3.952 1.00 4.44 H new ATOM 0 HG3 ARG A 17 -5.617 7.525 -4.813 1.00 4.44 H new ATOM 0 HD2 ARG A 17 -5.499 6.118 -6.943 1.00 74.03 H new ATOM 0 HD3 ARG A 17 -5.106 4.746 -5.926 1.00 74.03 H new ATOM 0 HE ARG A 17 -7.427 6.011 -4.836 1.00 41.14 H new ATOM 0 HH11 ARG A 17 -6.478 4.183 -7.707 1.00 3.12 H new ATOM 0 HH12 ARG A 17 -8.096 3.517 -7.955 1.00 3.12 H new ATOM 0 HH21 ARG A 17 -9.493 5.163 -5.159 1.00 43.12 H new ATOM 0 HH22 ARG A 17 -9.800 4.071 -6.514 1.00 43.12 H new ATOM 236 N VAL A 18 -2.048 4.267 -4.362 1.00 62.14 N ATOM 237 CA VAL A 18 -1.284 3.046 -4.619 1.00 60.45 C ATOM 238 C VAL A 18 -2.217 1.908 -5.043 1.00 44.35 C ATOM 239 O VAL A 18 -3.438 1.971 -4.877 1.00 32.21 O ATOM 240 CB VAL A 18 -0.425 2.647 -3.391 1.00 11.33 C ATOM 241 CG1 VAL A 18 0.799 3.550 -3.249 1.00 14.53 C ATOM 242 CG2 VAL A 18 -1.201 2.596 -2.070 1.00 60.43 C ATOM 0 H VAL A 18 -2.933 4.091 -3.887 1.00 62.14 H new ATOM 0 HA VAL A 18 -0.596 3.243 -5.441 1.00 60.45 H new ATOM 0 HB VAL A 18 -0.101 1.626 -3.595 1.00 11.33 H new ATOM 0 HG11 VAL A 18 1.379 3.243 -2.379 1.00 14.53 H new ATOM 0 HG12 VAL A 18 1.417 3.469 -4.143 1.00 14.53 H new ATOM 0 HG13 VAL A 18 0.476 4.583 -3.123 1.00 14.53 H new ATOM 0 HG21 VAL A 18 -0.527 2.309 -1.263 1.00 60.43 H new ATOM 0 HG22 VAL A 18 -1.624 3.578 -1.858 1.00 60.43 H new ATOM 0 HG23 VAL A 18 -2.005 1.864 -2.148 1.00 60.43 H new ATOM 252 N VAL A 19 -1.623 0.829 -5.546 1.00 22.01 N ATOM 253 CA VAL A 19 -2.283 -0.437 -5.829 1.00 31.22 C ATOM 254 C VAL A 19 -1.425 -1.521 -5.171 1.00 40.24 C ATOM 255 O VAL A 19 -0.216 -1.350 -4.977 1.00 73.15 O ATOM 256 CB VAL A 19 -2.474 -0.621 -7.356 1.00 54.24 C ATOM 257 CG1 VAL A 19 -3.326 -1.849 -7.715 1.00 40.44 C ATOM 258 CG2 VAL A 19 -3.144 0.602 -8.005 1.00 72.42 C ATOM 0 H VAL A 19 -0.629 0.815 -5.776 1.00 22.01 H new ATOM 0 HA VAL A 19 -3.292 -0.486 -5.420 1.00 31.22 H new ATOM 0 HB VAL A 19 -1.463 -0.755 -7.741 1.00 54.24 H new ATOM 0 HG11 VAL A 19 -3.422 -1.921 -8.798 1.00 40.44 H new ATOM 0 HG12 VAL A 19 -2.846 -2.750 -7.332 1.00 40.44 H new ATOM 0 HG13 VAL A 19 -4.316 -1.748 -7.269 1.00 40.44 H new ATOM 0 HG21 VAL A 19 -3.258 0.429 -9.075 1.00 72.42 H new ATOM 0 HG22 VAL A 19 -4.125 0.760 -7.556 1.00 72.42 H new ATOM 0 HG23 VAL A 19 -2.525 1.484 -7.844 1.00 72.42 H new ATOM 268 N VAL A 20 -2.046 -2.640 -4.820 1.00 62.14 N ATOM 269 CA VAL A 20 -1.439 -3.781 -4.156 1.00 12.52 C ATOM 270 C VAL A 20 -1.677 -4.972 -5.076 1.00 24.13 C ATOM 271 O VAL A 20 -2.784 -5.109 -5.601 1.00 40.34 O ATOM 272 CB VAL A 20 -2.101 -3.960 -2.774 1.00 60.32 C ATOM 273 CG1 VAL A 20 -1.432 -5.115 -2.030 1.00 60.43 C ATOM 274 CG2 VAL A 20 -1.991 -2.697 -1.909 1.00 54.34 C ATOM 0 H VAL A 20 -3.040 -2.781 -5.002 1.00 62.14 H new ATOM 0 HA VAL A 20 -0.370 -3.661 -3.980 1.00 12.52 H new ATOM 0 HB VAL A 20 -3.157 -4.166 -2.948 1.00 60.32 H new ATOM 0 HG11 VAL A 20 -1.901 -5.240 -1.054 1.00 60.43 H new ATOM 0 HG12 VAL A 20 -1.545 -6.033 -2.607 1.00 60.43 H new ATOM 0 HG13 VAL A 20 -0.372 -4.897 -1.898 1.00 60.43 H new ATOM 0 HG21 VAL A 20 -2.471 -2.872 -0.946 1.00 54.34 H new ATOM 0 HG22 VAL A 20 -0.940 -2.454 -1.751 1.00 54.34 H new ATOM 0 HG23 VAL A 20 -2.483 -1.866 -2.414 1.00 54.34 H new ATOM 284 N SER A 21 -0.676 -5.832 -5.293 1.00 42.11 N ATOM 285 CA SER A 21 -0.772 -6.865 -6.313 1.00 11.43 C ATOM 286 C SER A 21 -0.299 -8.205 -5.797 1.00 1.13 C ATOM 287 O SER A 21 0.664 -8.277 -5.025 1.00 1.12 O ATOM 288 CB SER A 21 -0.002 -6.442 -7.563 1.00 61.34 C ATOM 289 OG SER A 21 1.311 -5.966 -7.282 1.00 54.41 O ATOM 0 H SER A 21 0.203 -5.828 -4.775 1.00 42.11 H new ATOM 0 HA SER A 21 -1.822 -6.985 -6.580 1.00 11.43 H new ATOM 0 HB2 SER A 21 0.065 -7.290 -8.245 1.00 61.34 H new ATOM 0 HB3 SER A 21 -0.561 -5.662 -8.079 1.00 61.34 H new ATOM 0 HG SER A 21 1.368 -5.702 -6.340 1.00 54.41 H new ATOM 294 N GLY A 22 -0.959 -9.254 -6.278 1.00 13.33 N ATOM 295 CA GLY A 22 -0.714 -10.628 -5.913 1.00 15.42 C ATOM 296 C GLY A 22 -1.533 -11.069 -4.701 1.00 11.14 C ATOM 297 O GLY A 22 -1.077 -11.943 -3.969 1.00 15.20 O ATOM 0 H GLY A 22 -1.710 -9.156 -6.962 1.00 13.33 H new ATOM 0 HA2 GLY A 22 -0.949 -11.273 -6.760 1.00 15.42 H new ATOM 0 HA3 GLY A 22 0.346 -10.759 -5.698 1.00 15.42 H new ATOM 301 N LEU A 23 -2.707 -10.461 -4.467 1.00 14.40 N ATOM 302 CA LEU A 23 -3.546 -10.772 -3.304 1.00 2.13 C ATOM 303 C LEU A 23 -3.929 -12.258 -3.303 1.00 23.22 C ATOM 304 O LEU A 23 -4.057 -12.836 -4.387 1.00 53.21 O ATOM 305 CB LEU A 23 -4.837 -9.930 -3.306 1.00 60.42 C ATOM 306 CG LEU A 23 -4.825 -8.556 -2.605 1.00 4.22 C ATOM 307 CD1 LEU A 23 -5.794 -8.505 -1.419 1.00 41.12 C ATOM 308 CD2 LEU A 23 -3.509 -8.002 -2.129 1.00 40.53 C ATOM 0 H LEU A 23 -3.098 -9.743 -5.077 1.00 14.40 H new ATOM 0 HA LEU A 23 -2.966 -10.536 -2.412 1.00 2.13 H new ATOM 0 HB2 LEU A 23 -5.125 -9.769 -4.345 1.00 60.42 H new ATOM 0 HB3 LEU A 23 -5.623 -10.529 -2.846 1.00 60.42 H new ATOM 0 HG LEU A 23 -5.130 -7.918 -3.434 1.00 4.22 H new ATOM 0 HD11 LEU A 23 -5.751 -7.519 -0.957 1.00 41.12 H new ATOM 0 HD12 LEU A 23 -6.808 -8.698 -1.769 1.00 41.12 H new ATOM 0 HD13 LEU A 23 -5.513 -9.262 -0.687 1.00 41.12 H new ATOM 0 HD21 LEU A 23 -3.671 -7.032 -1.659 1.00 40.53 H new ATOM 0 HD22 LEU A 23 -3.067 -8.686 -1.405 1.00 40.53 H new ATOM 0 HD23 LEU A 23 -2.835 -7.886 -2.978 1.00 40.53 H new ATOM 319 N PRO A 24 -4.187 -12.845 -2.119 1.00 41.12 N ATOM 320 CA PRO A 24 -4.607 -14.234 -2.002 1.00 0.33 C ATOM 321 C PRO A 24 -6.002 -14.435 -2.602 1.00 73.41 C ATOM 322 O PRO A 24 -6.731 -13.458 -2.814 1.00 40.35 O ATOM 323 CB PRO A 24 -4.635 -14.521 -0.499 1.00 12.44 C ATOM 324 CG PRO A 24 -4.937 -13.171 0.122 1.00 54.24 C ATOM 325 CD PRO A 24 -4.229 -12.194 -0.814 1.00 20.12 C ATOM 0 HA PRO A 24 -3.933 -14.902 -2.538 1.00 0.33 H new ATOM 0 HB2 PRO A 24 -5.398 -15.257 -0.247 1.00 12.44 H new ATOM 0 HB3 PRO A 24 -3.682 -14.918 -0.150 1.00 12.44 H new ATOM 0 HG2 PRO A 24 -6.009 -12.979 0.169 1.00 54.24 H new ATOM 0 HG3 PRO A 24 -4.556 -13.101 1.141 1.00 54.24 H new ATOM 0 HD2 PRO A 24 -4.766 -11.247 -0.868 1.00 20.12 H new ATOM 0 HD3 PRO A 24 -3.224 -11.971 -0.457 1.00 20.12 H new ATOM 330 N PRO A 25 -6.437 -15.692 -2.785 1.00 20.31 N ATOM 331 CA PRO A 25 -7.769 -15.997 -3.289 1.00 42.43 C ATOM 332 C PRO A 25 -8.905 -15.565 -2.345 1.00 23.43 C ATOM 333 O PRO A 25 -10.059 -15.571 -2.776 1.00 72.15 O ATOM 334 CB PRO A 25 -7.761 -17.511 -3.529 1.00 34.14 C ATOM 335 CG PRO A 25 -6.713 -18.038 -2.552 1.00 75.45 C ATOM 336 CD PRO A 25 -5.677 -16.920 -2.568 1.00 21.14 C ATOM 0 HA PRO A 25 -7.975 -15.433 -4.199 1.00 42.43 H new ATOM 0 HB2 PRO A 25 -8.740 -17.950 -3.338 1.00 34.14 H new ATOM 0 HB3 PRO A 25 -7.500 -17.750 -4.560 1.00 34.14 H new ATOM 0 HG2 PRO A 25 -7.127 -18.197 -1.556 1.00 75.45 H new ATOM 0 HG3 PRO A 25 -6.292 -18.989 -2.878 1.00 75.45 H new ATOM 0 HD2 PRO A 25 -5.126 -16.881 -1.628 1.00 21.14 H new ATOM 0 HD3 PRO A 25 -4.944 -17.074 -3.360 1.00 21.14 H new ATOM 341 N SER A 26 -8.636 -15.201 -1.081 1.00 1.31 N ATOM 342 CA SER A 26 -9.683 -14.954 -0.094 1.00 35.13 C ATOM 343 C SER A 26 -9.242 -13.923 0.969 1.00 61.55 C ATOM 344 O SER A 26 -9.277 -14.205 2.168 1.00 72.14 O ATOM 345 CB SER A 26 -10.063 -16.326 0.487 1.00 4.40 C ATOM 346 OG SER A 26 -11.407 -16.411 0.942 1.00 63.31 O ATOM 0 H SER A 26 -7.690 -15.072 -0.722 1.00 1.31 H new ATOM 0 HA SER A 26 -10.562 -14.495 -0.547 1.00 35.13 H new ATOM 0 HB2 SER A 26 -9.899 -17.089 -0.274 1.00 4.40 H new ATOM 0 HB3 SER A 26 -9.394 -16.555 1.317 1.00 4.40 H new ATOM 0 HG SER A 26 -11.577 -17.309 1.295 1.00 63.31 H new ATOM 351 N GLY A 27 -8.850 -12.718 0.554 1.00 4.12 N ATOM 352 CA GLY A 27 -8.561 -11.583 1.420 1.00 32.43 C ATOM 353 C GLY A 27 -9.765 -10.644 1.518 1.00 72.15 C ATOM 354 O GLY A 27 -10.891 -10.995 1.153 1.00 62.34 O ATOM 0 H GLY A 27 -8.721 -12.501 -0.434 1.00 4.12 H new ATOM 0 HA2 GLY A 27 -8.292 -11.940 2.414 1.00 32.43 H new ATOM 0 HA3 GLY A 27 -7.700 -11.037 1.034 1.00 32.43 H new ATOM 358 N SER A 28 -9.539 -9.443 2.047 1.00 43.33 N ATOM 359 CA SER A 28 -10.488 -8.339 2.017 1.00 24.10 C ATOM 360 C SER A 28 -9.744 -7.014 2.192 1.00 2.03 C ATOM 361 O SER A 28 -8.550 -6.991 2.497 1.00 31.33 O ATOM 362 CB SER A 28 -11.556 -8.509 3.107 1.00 0.11 C ATOM 363 OG SER A 28 -10.994 -8.369 4.398 1.00 53.12 O ATOM 0 H SER A 28 -8.667 -9.208 2.520 1.00 43.33 H new ATOM 0 HA SER A 28 -10.994 -8.336 1.051 1.00 24.10 H new ATOM 0 HB2 SER A 28 -12.343 -7.768 2.968 1.00 0.11 H new ATOM 0 HB3 SER A 28 -12.022 -9.490 3.014 1.00 0.11 H new ATOM 0 HG SER A 28 -11.695 -8.480 5.074 1.00 53.12 H new ATOM 368 N TRP A 29 -10.463 -5.897 2.060 1.00 52.34 N ATOM 369 CA TRP A 29 -9.958 -4.562 2.362 1.00 54.01 C ATOM 370 C TRP A 29 -9.762 -4.367 3.867 1.00 32.12 C ATOM 371 O TRP A 29 -9.054 -3.446 4.265 1.00 35.41 O ATOM 372 CB TRP A 29 -10.937 -3.520 1.806 1.00 44.21 C ATOM 373 CG TRP A 29 -12.343 -3.681 2.274 1.00 0.31 C ATOM 374 CD1 TRP A 29 -13.331 -4.233 1.544 1.00 71.32 C ATOM 375 CD2 TRP A 29 -12.922 -3.357 3.576 1.00 52.23 C ATOM 376 NE1 TRP A 29 -14.444 -4.375 2.339 1.00 41.11 N ATOM 377 CE2 TRP A 29 -14.246 -3.876 3.607 1.00 23.20 C ATOM 378 CE3 TRP A 29 -12.470 -2.693 4.738 1.00 54.24 C ATOM 379 CZ2 TRP A 29 -15.065 -3.778 4.738 1.00 52.15 C ATOM 380 CZ3 TRP A 29 -13.285 -2.581 5.880 1.00 34.12 C ATOM 381 CH2 TRP A 29 -14.580 -3.128 5.885 1.00 31.31 C ATOM 0 H TRP A 29 -11.430 -5.898 1.734 1.00 52.34 H new ATOM 0 HA TRP A 29 -8.983 -4.439 1.890 1.00 54.01 H new ATOM 0 HB2 TRP A 29 -10.586 -2.526 2.084 1.00 44.21 H new ATOM 0 HB3 TRP A 29 -10.922 -3.570 0.717 1.00 44.21 H new ATOM 0 HD1 TRP A 29 -13.261 -4.518 0.505 1.00 71.32 H new ATOM 0 HE1 TRP A 29 -15.316 -4.801 2.025 1.00 41.11 H new ATOM 0 HE3 TRP A 29 -11.479 -2.263 4.750 1.00 54.24 H new ATOM 0 HZ2 TRP A 29 -16.060 -4.198 4.729 1.00 52.15 H new ATOM 0 HZ3 TRP A 29 -12.914 -2.072 6.757 1.00 34.12 H new ATOM 0 HH2 TRP A 29 -15.199 -3.049 6.766 1.00 31.31 H new ATOM 391 N GLN A 30 -10.388 -5.202 4.702 1.00 12.02 N ATOM 392 CA GLN A 30 -10.331 -5.083 6.150 1.00 62.33 C ATOM 393 C GLN A 30 -8.934 -5.509 6.600 1.00 53.12 C ATOM 394 O GLN A 30 -8.217 -4.732 7.234 1.00 63.52 O ATOM 395 CB GLN A 30 -11.468 -5.927 6.754 1.00 15.14 C ATOM 396 CG GLN A 30 -12.015 -5.422 8.089 1.00 31.50 C ATOM 397 CD GLN A 30 -10.954 -5.396 9.174 1.00 44.04 C ATOM 398 OE1 GLN A 30 -10.499 -6.429 9.644 1.00 61.52 O ATOM 399 NE2 GLN A 30 -10.502 -4.221 9.563 1.00 12.32 N ATOM 0 H GLN A 30 -10.954 -5.987 4.381 1.00 12.02 H new ATOM 0 HA GLN A 30 -10.484 -4.061 6.497 1.00 62.33 H new ATOM 0 HB2 GLN A 30 -12.288 -5.970 6.037 1.00 15.14 H new ATOM 0 HB3 GLN A 30 -11.109 -6.947 6.889 1.00 15.14 H new ATOM 0 HG2 GLN A 30 -12.421 -4.419 7.957 1.00 31.50 H new ATOM 0 HG3 GLN A 30 -12.840 -6.060 8.406 1.00 31.50 H new ATOM 0 HE21 GLN A 30 -10.891 -3.367 9.163 1.00 12.32 H new ATOM 0 HE22 GLN A 30 -9.764 -4.165 10.264 1.00 12.32 H new ATOM 406 N ASP A 31 -8.509 -6.712 6.201 1.00 33.33 N ATOM 407 CA ASP A 31 -7.142 -7.175 6.435 1.00 31.54 C ATOM 408 C ASP A 31 -6.147 -6.288 5.685 1.00 15.32 C ATOM 409 O ASP A 31 -5.082 -6.017 6.225 1.00 31.11 O ATOM 410 CB ASP A 31 -6.966 -8.666 6.090 1.00 71.12 C ATOM 411 CG ASP A 31 -6.904 -9.521 7.362 1.00 32.24 C ATOM 412 OD1 ASP A 31 -7.872 -9.515 8.153 1.00 33.34 O ATOM 413 OD2 ASP A 31 -5.882 -10.175 7.655 1.00 21.32 O ATOM 0 H ASP A 31 -9.098 -7.385 5.711 1.00 33.33 H new ATOM 0 HA ASP A 31 -6.934 -7.088 7.502 1.00 31.54 H new ATOM 0 HB2 ASP A 31 -7.794 -8.998 5.464 1.00 71.12 H new ATOM 0 HB3 ASP A 31 -6.053 -8.804 5.510 1.00 71.12 H new ATOM 417 N LEU A 32 -6.501 -5.742 4.509 1.00 33.44 N ATOM 418 CA LEU A 32 -5.671 -4.754 3.808 1.00 73.45 C ATOM 419 C LEU A 32 -5.389 -3.551 4.711 1.00 60.22 C ATOM 420 O LEU A 32 -4.228 -3.229 4.932 1.00 64.34 O ATOM 421 CB LEU A 32 -6.322 -4.294 2.485 1.00 20.52 C ATOM 422 CG LEU A 32 -5.402 -3.879 1.321 1.00 13.44 C ATOM 423 CD1 LEU A 32 -4.379 -2.833 1.729 1.00 12.22 C ATOM 424 CD2 LEU A 32 -4.664 -5.064 0.704 1.00 42.22 C ATOM 0 H LEU A 32 -7.367 -5.973 4.022 1.00 33.44 H new ATOM 0 HA LEU A 32 -4.726 -5.238 3.560 1.00 73.45 H new ATOM 0 HB2 LEU A 32 -6.961 -5.103 2.131 1.00 20.52 H new ATOM 0 HB3 LEU A 32 -6.973 -3.449 2.711 1.00 20.52 H new ATOM 0 HG LEU A 32 -6.074 -3.451 0.577 1.00 13.44 H new ATOM 0 HD11 LEU A 32 -3.758 -2.578 0.871 1.00 12.22 H new ATOM 0 HD12 LEU A 32 -4.893 -1.940 2.083 1.00 12.22 H new ATOM 0 HD13 LEU A 32 -3.751 -3.230 2.526 1.00 12.22 H new ATOM 0 HD21 LEU A 32 -4.031 -4.714 -0.111 1.00 42.22 H new ATOM 0 HD22 LEU A 32 -4.046 -5.543 1.463 1.00 42.22 H new ATOM 0 HD23 LEU A 32 -5.387 -5.782 0.318 1.00 42.22 H new ATOM 435 N LYS A 33 -6.422 -2.872 5.220 1.00 62.43 N ATOM 436 CA LYS A 33 -6.242 -1.651 6.000 1.00 73.22 C ATOM 437 C LYS A 33 -5.436 -1.949 7.262 1.00 54.24 C ATOM 438 O LYS A 33 -4.550 -1.176 7.617 1.00 74.24 O ATOM 439 CB LYS A 33 -7.607 -1.025 6.342 1.00 20.51 C ATOM 440 CG LYS A 33 -7.486 0.487 6.572 1.00 53.42 C ATOM 441 CD LYS A 33 -8.813 1.102 7.048 1.00 63.12 C ATOM 442 CE LYS A 33 -9.348 2.175 6.088 1.00 22.54 C ATOM 443 NZ LYS A 33 -10.552 2.834 6.639 1.00 53.45 N ATOM 0 H LYS A 33 -7.396 -3.152 5.103 1.00 62.43 H new ATOM 0 HA LYS A 33 -5.685 -0.928 5.405 1.00 73.22 H new ATOM 0 HB2 LYS A 33 -8.310 -1.216 5.532 1.00 20.51 H new ATOM 0 HB3 LYS A 33 -8.013 -1.499 7.235 1.00 20.51 H new ATOM 0 HG2 LYS A 33 -6.710 0.681 7.312 1.00 53.42 H new ATOM 0 HG3 LYS A 33 -7.172 0.971 5.647 1.00 53.42 H new ATOM 0 HD2 LYS A 33 -9.557 0.312 7.155 1.00 63.12 H new ATOM 0 HD3 LYS A 33 -8.671 1.542 8.035 1.00 63.12 H new ATOM 0 HE2 LYS A 33 -8.574 2.920 5.904 1.00 22.54 H new ATOM 0 HE3 LYS A 33 -9.587 1.720 5.127 1.00 22.54 H new ATOM 0 HZ1 LYS A 33 -10.891 3.554 5.969 1.00 53.45 H new ATOM 0 HZ2 LYS A 33 -11.297 2.125 6.791 1.00 53.45 H new ATOM 0 HZ3 LYS A 33 -10.316 3.288 7.544 1.00 53.45 H new ATOM 453 N ASP A 34 -5.753 -3.060 7.929 1.00 22.32 N ATOM 454 CA ASP A 34 -5.110 -3.485 9.171 1.00 24.14 C ATOM 455 C ASP A 34 -3.662 -3.921 8.944 1.00 4.21 C ATOM 456 O ASP A 34 -2.837 -3.844 9.855 1.00 33.43 O ATOM 457 CB ASP A 34 -5.909 -4.645 9.764 1.00 21.11 C ATOM 458 CG ASP A 34 -5.571 -4.894 11.232 1.00 3.43 C ATOM 459 OD1 ASP A 34 -4.568 -5.579 11.550 1.00 75.42 O ATOM 460 OD2 ASP A 34 -6.385 -4.488 12.096 1.00 34.21 O ATOM 0 H ASP A 34 -6.480 -3.702 7.613 1.00 22.32 H new ATOM 0 HA ASP A 34 -5.092 -2.638 9.857 1.00 24.14 H new ATOM 0 HB2 ASP A 34 -6.974 -4.434 9.670 1.00 21.11 H new ATOM 0 HB3 ASP A 34 -5.711 -5.550 9.190 1.00 21.11 H new ATOM 464 N HIS A 35 -3.330 -4.366 7.731 1.00 42.30 N ATOM 465 CA HIS A 35 -1.975 -4.707 7.345 1.00 22.22 C ATOM 466 C HIS A 35 -1.204 -3.444 6.971 1.00 43.42 C ATOM 467 O HIS A 35 -0.175 -3.154 7.584 1.00 34.13 O ATOM 468 CB HIS A 35 -1.989 -5.720 6.193 1.00 60.31 C ATOM 469 CG HIS A 35 -0.632 -6.108 5.656 1.00 72.30 C ATOM 470 ND1 HIS A 35 -0.430 -6.669 4.423 1.00 62.13 N ATOM 471 CD2 HIS A 35 0.594 -5.981 6.259 1.00 42.22 C ATOM 472 CE1 HIS A 35 0.884 -6.880 4.286 1.00 11.54 C ATOM 473 NE2 HIS A 35 1.567 -6.460 5.368 1.00 4.14 N ATOM 0 H HIS A 35 -4.011 -4.499 6.983 1.00 42.30 H new ATOM 0 HA HIS A 35 -1.467 -5.173 8.190 1.00 22.22 H new ATOM 0 HB2 HIS A 35 -2.499 -6.622 6.531 1.00 60.31 H new ATOM 0 HB3 HIS A 35 -2.580 -5.307 5.376 1.00 60.31 H new ATOM 0 HD2 HIS A 35 0.778 -5.582 7.246 1.00 42.22 H new ATOM 0 HE1 HIS A 35 1.340 -7.331 3.417 1.00 11.54 H new ATOM 0 HE2 HIS A 35 2.577 -6.485 5.510 1.00 4.14 H new ATOM 480 N MET A 36 -1.681 -2.716 5.960 1.00 0.04 N ATOM 481 CA MET A 36 -0.922 -1.749 5.171 1.00 11.15 C ATOM 482 C MET A 36 -0.498 -0.491 5.947 1.00 44.30 C ATOM 483 O MET A 36 0.311 0.299 5.461 1.00 54.13 O ATOM 484 CB MET A 36 -1.744 -1.437 3.912 1.00 1.13 C ATOM 485 CG MET A 36 -0.929 -0.688 2.858 1.00 62.01 C ATOM 486 SD MET A 36 -1.687 -0.728 1.221 1.00 33.15 S ATOM 487 CE MET A 36 -0.314 -0.176 0.197 1.00 2.41 C ATOM 0 H MET A 36 -2.652 -2.789 5.656 1.00 0.04 H new ATOM 0 HA MET A 36 0.035 -2.191 4.895 1.00 11.15 H new ATOM 0 HB2 MET A 36 -2.118 -2.368 3.485 1.00 1.13 H new ATOM 0 HB3 MET A 36 -2.614 -0.840 4.187 1.00 1.13 H new ATOM 0 HG2 MET A 36 -0.807 0.349 3.171 1.00 62.01 H new ATOM 0 HG3 MET A 36 0.069 -1.123 2.801 1.00 62.01 H new ATOM 0 HE1 MET A 36 -0.683 0.090 -0.794 1.00 2.41 H new ATOM 0 HE2 MET A 36 0.155 0.695 0.656 1.00 2.41 H new ATOM 0 HE3 MET A 36 0.419 -0.978 0.108 1.00 2.41 H new ATOM 495 N ARG A 37 -1.004 -0.324 7.169 1.00 13.01 N ATOM 496 CA ARG A 37 -0.740 0.693 8.195 1.00 41.02 C ATOM 497 C ARG A 37 0.699 0.742 8.736 1.00 24.55 C ATOM 498 O ARG A 37 0.911 1.186 9.862 1.00 53.11 O ATOM 499 CB ARG A 37 -1.779 0.486 9.313 1.00 1.34 C ATOM 500 CG ARG A 37 -1.918 -0.948 9.865 1.00 62.53 C ATOM 501 CD ARG A 37 -0.676 -1.563 10.519 1.00 24.25 C ATOM 502 NE ARG A 37 -0.154 -0.733 11.612 1.00 53.04 N ATOM 503 CZ ARG A 37 -0.224 -0.980 12.921 1.00 24.52 C ATOM 504 NH1 ARG A 37 -0.871 -2.043 13.397 1.00 13.14 N ATOM 505 NH2 ARG A 37 0.336 -0.140 13.780 1.00 20.21 N ATOM 0 H ARG A 37 -1.701 -0.986 7.510 1.00 13.01 H new ATOM 0 HA ARG A 37 -0.840 1.673 7.728 1.00 41.02 H new ATOM 0 HB2 ARG A 37 -1.526 1.148 10.141 1.00 1.34 H new ATOM 0 HB3 ARG A 37 -2.752 0.803 8.938 1.00 1.34 H new ATOM 0 HG2 ARG A 37 -2.725 -0.953 10.598 1.00 62.53 H new ATOM 0 HG3 ARG A 37 -2.227 -1.598 9.047 1.00 62.53 H new ATOM 0 HD2 ARG A 37 -0.923 -2.553 10.903 1.00 24.25 H new ATOM 0 HD3 ARG A 37 0.100 -1.698 9.765 1.00 24.25 H new ATOM 0 HE ARG A 37 0.315 0.131 11.339 1.00 53.04 H new ATOM 0 HH11 ARG A 37 -1.328 -2.691 12.756 1.00 13.14 H new ATOM 0 HH12 ARG A 37 -0.909 -2.209 14.403 1.00 13.14 H new ATOM 0 HH21 ARG A 37 0.818 0.692 13.439 1.00 20.21 H new ATOM 0 HH22 ARG A 37 0.285 -0.325 14.782 1.00 20.21 H new ATOM 516 N GLU A 38 1.668 0.213 7.997 1.00 15.05 N ATOM 517 CA GLU A 38 3.090 0.178 8.341 1.00 23.12 C ATOM 518 C GLU A 38 3.903 1.272 7.616 1.00 63.12 C ATOM 519 O GLU A 38 5.131 1.301 7.714 1.00 51.13 O ATOM 520 CB GLU A 38 3.642 -1.204 7.944 1.00 74.34 C ATOM 521 CG GLU A 38 4.630 -1.749 8.983 1.00 55.14 C ATOM 522 CD GLU A 38 5.478 -2.934 8.502 1.00 3.21 C ATOM 523 OE1 GLU A 38 4.946 -3.922 7.936 1.00 21.42 O ATOM 524 OE2 GLU A 38 6.712 -2.925 8.733 1.00 14.13 O ATOM 0 H GLU A 38 1.476 -0.226 7.096 1.00 15.05 H new ATOM 0 HA GLU A 38 3.186 0.361 9.411 1.00 23.12 H new ATOM 0 HB2 GLU A 38 2.815 -1.905 7.828 1.00 74.34 H new ATOM 0 HB3 GLU A 38 4.137 -1.132 6.976 1.00 74.34 H new ATOM 0 HG2 GLU A 38 5.297 -0.943 9.288 1.00 55.14 H new ATOM 0 HG3 GLU A 38 4.073 -2.054 9.869 1.00 55.14 H new ATOM 529 N ALA A 39 3.248 2.105 6.803 1.00 20.45 N ATOM 530 CA ALA A 39 3.858 3.016 5.843 1.00 72.04 C ATOM 531 C ALA A 39 3.362 4.453 5.993 1.00 74.32 C ATOM 532 O ALA A 39 3.510 5.267 5.083 1.00 3.54 O ATOM 533 CB ALA A 39 3.628 2.476 4.435 1.00 15.13 C ATOM 0 H ALA A 39 2.230 2.162 6.800 1.00 20.45 H new ATOM 0 HA ALA A 39 4.929 3.062 6.042 1.00 72.04 H new ATOM 0 HB1 ALA A 39 4.081 3.150 3.708 1.00 15.13 H new ATOM 0 HB2 ALA A 39 4.081 1.489 4.345 1.00 15.13 H new ATOM 0 HB3 ALA A 39 2.557 2.402 4.244 1.00 15.13 H new ATOM 539 N GLY A 40 2.759 4.751 7.133 1.00 43.43 N ATOM 540 CA GLY A 40 2.184 6.038 7.477 1.00 75.24 C ATOM 541 C GLY A 40 0.731 5.850 7.865 1.00 62.41 C ATOM 542 O GLY A 40 0.463 5.323 8.948 1.00 31.25 O ATOM 0 H GLY A 40 2.653 4.065 7.880 1.00 43.43 H new ATOM 0 HA2 GLY A 40 2.737 6.488 8.302 1.00 75.24 H new ATOM 0 HA3 GLY A 40 2.261 6.721 6.631 1.00 75.24 H new ATOM 546 N ASP A 41 -0.200 6.276 7.011 1.00 15.11 N ATOM 547 CA ASP A 41 -1.631 6.209 7.280 1.00 52.20 C ATOM 548 C ASP A 41 -2.390 5.897 5.989 1.00 24.42 C ATOM 549 O ASP A 41 -2.057 6.405 4.912 1.00 71.24 O ATOM 550 CB ASP A 41 -2.084 7.531 7.908 1.00 64.34 C ATOM 551 CG ASP A 41 -3.476 7.468 8.540 1.00 33.51 C ATOM 552 OD1 ASP A 41 -4.324 6.617 8.189 1.00 0.12 O ATOM 553 OD2 ASP A 41 -3.746 8.304 9.433 1.00 53.04 O ATOM 0 H ASP A 41 0.024 6.682 6.103 1.00 15.11 H new ATOM 0 HA ASP A 41 -1.847 5.406 7.985 1.00 52.20 H new ATOM 0 HB2 ASP A 41 -1.362 7.827 8.669 1.00 64.34 H new ATOM 0 HB3 ASP A 41 -2.077 8.307 7.143 1.00 64.34 H new ATOM 557 N VAL A 42 -3.407 5.041 6.095 1.00 1.15 N ATOM 558 CA VAL A 42 -4.145 4.435 4.997 1.00 40.23 C ATOM 559 C VAL A 42 -5.627 4.677 5.263 1.00 1.24 C ATOM 560 O VAL A 42 -6.327 3.819 5.811 1.00 1.23 O ATOM 561 CB VAL A 42 -3.778 2.939 4.846 1.00 52.00 C ATOM 562 CG1 VAL A 42 -4.283 2.397 3.513 1.00 75.50 C ATOM 563 CG2 VAL A 42 -2.274 2.696 4.962 1.00 74.11 C ATOM 0 H VAL A 42 -3.754 4.737 7.005 1.00 1.15 H new ATOM 0 HA VAL A 42 -3.883 4.886 4.040 1.00 40.23 H new ATOM 0 HB VAL A 42 -4.265 2.410 5.665 1.00 52.00 H new ATOM 0 HG11 VAL A 42 -4.016 1.344 3.424 1.00 75.50 H new ATOM 0 HG12 VAL A 42 -5.367 2.502 3.465 1.00 75.50 H new ATOM 0 HG13 VAL A 42 -3.827 2.957 2.696 1.00 75.50 H new ATOM 0 HG21 VAL A 42 -2.068 1.632 4.849 1.00 74.11 H new ATOM 0 HG22 VAL A 42 -1.754 3.251 4.181 1.00 74.11 H new ATOM 0 HG23 VAL A 42 -1.925 3.032 5.939 1.00 74.11 H new ATOM 573 N CYS A 43 -6.101 5.876 4.922 1.00 24.33 N ATOM 574 CA CYS A 43 -7.465 6.278 5.231 1.00 51.24 C ATOM 575 C CYS A 43 -8.499 5.559 4.348 1.00 35.12 C ATOM 576 O CYS A 43 -9.683 5.541 4.688 1.00 51.41 O ATOM 577 CB CYS A 43 -7.574 7.807 5.155 1.00 42.43 C ATOM 578 SG CYS A 43 -9.014 8.374 6.100 1.00 32.13 S ATOM 0 H CYS A 43 -5.555 6.584 4.431 1.00 24.33 H new ATOM 0 HA CYS A 43 -7.701 5.970 6.250 1.00 51.24 H new ATOM 0 HB2 CYS A 43 -6.667 8.265 5.550 1.00 42.43 H new ATOM 0 HB3 CYS A 43 -7.664 8.122 4.115 1.00 42.43 H new ATOM 0 HG CYS A 43 -9.977 7.508 5.985 1.00 32.13 H new ATOM 583 N TYR A 44 -8.090 4.927 3.247 1.00 34.51 N ATOM 584 CA TYR A 44 -8.972 4.214 2.337 1.00 13.10 C ATOM 585 C TYR A 44 -8.357 2.860 2.036 1.00 13.10 C ATOM 586 O TYR A 44 -7.183 2.798 1.682 1.00 42.05 O ATOM 587 CB TYR A 44 -9.080 5.008 1.036 1.00 13.43 C ATOM 588 CG TYR A 44 -9.930 4.357 -0.036 1.00 15.12 C ATOM 589 CD1 TYR A 44 -9.372 3.388 -0.888 1.00 44.45 C ATOM 590 CD2 TYR A 44 -11.277 4.715 -0.189 1.00 34.43 C ATOM 591 CE1 TYR A 44 -10.151 2.754 -1.866 1.00 64.11 C ATOM 592 CE2 TYR A 44 -12.055 4.114 -1.193 1.00 1.12 C ATOM 593 CZ TYR A 44 -11.505 3.113 -2.021 1.00 54.44 C ATOM 594 OH TYR A 44 -12.230 2.598 -3.045 1.00 4.02 O ATOM 0 H TYR A 44 -7.111 4.899 2.961 1.00 34.51 H new ATOM 0 HA TYR A 44 -9.959 4.091 2.782 1.00 13.10 H new ATOM 0 HB2 TYR A 44 -9.493 5.992 1.260 1.00 13.43 H new ATOM 0 HB3 TYR A 44 -8.077 5.166 0.639 1.00 13.43 H new ATOM 0 HD1 TYR A 44 -8.328 3.128 -0.788 1.00 44.45 H new ATOM 0 HD2 TYR A 44 -11.717 5.453 0.465 1.00 34.43 H new ATOM 0 HE1 TYR A 44 -9.716 1.994 -2.498 1.00 64.11 H new ATOM 0 HE2 TYR A 44 -13.081 4.421 -1.332 1.00 1.12 H new ATOM 0 HH TYR A 44 -13.145 2.947 -3.006 1.00 4.02 H new ATOM 603 N ALA A 45 -9.164 1.803 2.068 1.00 4.14 N ATOM 604 CA ALA A 45 -8.804 0.505 1.527 1.00 43.33 C ATOM 605 C ALA A 45 -10.002 -0.038 0.752 1.00 73.42 C ATOM 606 O ALA A 45 -11.138 0.066 1.221 1.00 4.34 O ATOM 607 CB ALA A 45 -8.420 -0.432 2.678 1.00 0.12 C ATOM 0 H ALA A 45 -10.098 1.829 2.477 1.00 4.14 H new ATOM 0 HA ALA A 45 -7.950 0.584 0.855 1.00 43.33 H new ATOM 0 HB1 ALA A 45 -8.149 -1.409 2.277 1.00 0.12 H new ATOM 0 HB2 ALA A 45 -7.572 -0.014 3.220 1.00 0.12 H new ATOM 0 HB3 ALA A 45 -9.266 -0.541 3.356 1.00 0.12 H new ATOM 613 N ASP A 46 -9.763 -0.647 -0.406 1.00 1.11 N ATOM 614 CA ASP A 46 -10.752 -1.405 -1.161 1.00 3.23 C ATOM 615 C ASP A 46 -10.031 -2.562 -1.846 1.00 74.42 C ATOM 616 O ASP A 46 -8.820 -2.513 -2.064 1.00 41.32 O ATOM 617 CB ASP A 46 -11.440 -0.499 -2.191 1.00 21.14 C ATOM 618 CG ASP A 46 -12.695 -1.131 -2.794 1.00 54.44 C ATOM 619 OD1 ASP A 46 -13.331 -1.960 -2.102 1.00 24.52 O ATOM 620 OD2 ASP A 46 -13.133 -0.729 -3.902 1.00 12.20 O ATOM 0 H ASP A 46 -8.848 -0.625 -0.857 1.00 1.11 H new ATOM 0 HA ASP A 46 -11.526 -1.793 -0.498 1.00 3.23 H new ATOM 0 HB2 ASP A 46 -11.707 0.445 -1.716 1.00 21.14 H new ATOM 0 HB3 ASP A 46 -10.736 -0.266 -2.990 1.00 21.14 H new ATOM 624 N VAL A 47 -10.740 -3.629 -2.187 1.00 41.33 N ATOM 625 CA VAL A 47 -10.207 -4.750 -2.915 1.00 24.44 C ATOM 626 C VAL A 47 -11.290 -5.258 -3.868 1.00 42.24 C ATOM 627 O VAL A 47 -12.416 -4.761 -3.904 1.00 14.21 O ATOM 628 CB VAL A 47 -9.758 -5.845 -1.929 1.00 15.52 C ATOM 629 CG1 VAL A 47 -8.607 -5.457 -0.979 1.00 34.32 C ATOM 630 CG2 VAL A 47 -10.931 -6.406 -1.136 1.00 51.13 C ATOM 0 H VAL A 47 -11.728 -3.732 -1.954 1.00 41.33 H new ATOM 0 HA VAL A 47 -9.333 -4.457 -3.496 1.00 24.44 H new ATOM 0 HB VAL A 47 -9.347 -6.620 -2.576 1.00 15.52 H new ATOM 0 HG11 VAL A 47 -8.372 -6.300 -0.329 1.00 34.32 H new ATOM 0 HG12 VAL A 47 -7.726 -5.193 -1.564 1.00 34.32 H new ATOM 0 HG13 VAL A 47 -8.909 -4.604 -0.371 1.00 34.32 H new ATOM 0 HG21 VAL A 47 -10.573 -7.175 -0.452 1.00 51.13 H new ATOM 0 HG22 VAL A 47 -11.402 -5.605 -0.566 1.00 51.13 H new ATOM 0 HG23 VAL A 47 -11.659 -6.840 -1.821 1.00 51.13 H new ATOM 640 N TYR A 48 -10.946 -6.316 -4.583 1.00 74.31 N ATOM 641 CA TYR A 48 -11.857 -7.151 -5.338 1.00 3.14 C ATOM 642 C TYR A 48 -12.067 -8.428 -4.539 1.00 74.25 C ATOM 643 O TYR A 48 -11.813 -8.512 -3.340 1.00 41.41 O ATOM 644 CB TYR A 48 -11.298 -7.435 -6.738 1.00 52.22 C ATOM 645 CG TYR A 48 -10.531 -6.267 -7.283 1.00 44.15 C ATOM 646 CD1 TYR A 48 -11.213 -5.125 -7.722 1.00 13.22 C ATOM 647 CD2 TYR A 48 -9.138 -6.264 -7.140 1.00 33.40 C ATOM 648 CE1 TYR A 48 -10.500 -3.964 -8.073 1.00 0.13 C ATOM 649 CE2 TYR A 48 -8.431 -5.094 -7.458 1.00 23.24 C ATOM 650 CZ TYR A 48 -9.094 -3.948 -7.938 1.00 61.44 C ATOM 651 OH TYR A 48 -8.344 -2.877 -8.298 1.00 31.44 O ATOM 0 H TYR A 48 -9.978 -6.628 -4.654 1.00 74.31 H new ATOM 0 HA TYR A 48 -12.813 -6.650 -5.488 1.00 3.14 H new ATOM 0 HB2 TYR A 48 -10.648 -8.309 -6.699 1.00 52.22 H new ATOM 0 HB3 TYR A 48 -12.118 -7.678 -7.414 1.00 52.22 H new ATOM 0 HD1 TYR A 48 -12.291 -5.136 -7.791 1.00 13.22 H new ATOM 0 HD2 TYR A 48 -8.618 -7.144 -6.792 1.00 33.40 H new ATOM 0 HE1 TYR A 48 -11.022 -3.094 -8.442 1.00 0.13 H new ATOM 0 HE2 TYR A 48 -7.359 -5.072 -7.332 1.00 23.24 H new ATOM 0 HH TYR A 48 -7.398 -3.067 -8.125 1.00 31.44 H new ATOM 660 N ARG A 49 -12.579 -9.435 -5.222 1.00 72.25 N ATOM 661 CA ARG A 49 -12.445 -10.812 -4.764 1.00 1.23 C ATOM 662 C ARG A 49 -10.975 -11.128 -4.490 1.00 31.20 C ATOM 663 O ARG A 49 -10.659 -11.533 -3.376 1.00 32.31 O ATOM 664 CB ARG A 49 -13.097 -11.751 -5.780 1.00 24.03 C ATOM 665 CG ARG A 49 -14.620 -11.524 -5.757 1.00 13.21 C ATOM 666 CD ARG A 49 -15.286 -11.922 -7.082 1.00 4.53 C ATOM 667 NE ARG A 49 -14.890 -11.023 -8.185 1.00 1.23 N ATOM 668 CZ ARG A 49 -15.612 -10.040 -8.742 1.00 3.21 C ATOM 669 NH1 ARG A 49 -16.918 -9.920 -8.510 1.00 33.02 N ATOM 670 NH2 ARG A 49 -15.006 -9.149 -9.518 1.00 53.42 N ATOM 0 H ARG A 49 -13.092 -9.329 -6.097 1.00 72.25 H new ATOM 0 HA ARG A 49 -12.969 -10.959 -3.820 1.00 1.23 H new ATOM 0 HB2 ARG A 49 -12.702 -11.561 -6.778 1.00 24.03 H new ATOM 0 HB3 ARG A 49 -12.866 -12.788 -5.538 1.00 24.03 H new ATOM 0 HG2 ARG A 49 -15.059 -12.101 -4.944 1.00 13.21 H new ATOM 0 HG3 ARG A 49 -14.826 -10.474 -5.550 1.00 13.21 H new ATOM 0 HD2 ARG A 49 -15.013 -12.947 -7.333 1.00 4.53 H new ATOM 0 HD3 ARG A 49 -16.370 -11.900 -6.966 1.00 4.53 H new ATOM 0 HE ARG A 49 -13.956 -11.167 -8.569 1.00 1.23 H new ATOM 0 HH11 ARG A 49 -17.390 -10.584 -7.897 1.00 33.02 H new ATOM 0 HH12 ARG A 49 -17.446 -9.164 -8.945 1.00 33.02 H new ATOM 0 HH21 ARG A 49 -14.002 -9.217 -9.685 1.00 53.42 H new ATOM 0 HH22 ARG A 49 -15.545 -8.397 -9.947 1.00 53.42 H new ATOM 681 N ASP A 50 -10.071 -10.910 -5.455 1.00 22.22 N ATOM 682 CA ASP A 50 -8.687 -11.356 -5.317 1.00 33.03 C ATOM 683 C ASP A 50 -7.780 -10.815 -6.414 1.00 31.20 C ATOM 684 O ASP A 50 -8.208 -10.018 -7.254 1.00 52.21 O ATOM 685 CB ASP A 50 -8.624 -12.903 -5.255 1.00 4.52 C ATOM 686 CG ASP A 50 -9.295 -13.583 -6.447 1.00 44.11 C ATOM 687 OD1 ASP A 50 -8.622 -13.783 -7.485 1.00 31.23 O ATOM 688 OD2 ASP A 50 -10.501 -13.912 -6.360 1.00 62.31 O ATOM 0 H ASP A 50 -10.276 -10.431 -6.332 1.00 22.22 H new ATOM 0 HA ASP A 50 -8.310 -10.947 -4.379 1.00 33.03 H new ATOM 0 HB2 ASP A 50 -7.581 -13.216 -5.207 1.00 4.52 H new ATOM 0 HB3 ASP A 50 -9.101 -13.243 -4.336 1.00 4.52 H new ATOM 692 N GLY A 51 -6.498 -11.187 -6.348 1.00 71.15 N ATOM 693 CA GLY A 51 -5.436 -10.847 -7.281 1.00 72.44 C ATOM 694 C GLY A 51 -4.819 -9.480 -7.024 1.00 71.02 C ATOM 695 O GLY A 51 -3.600 -9.340 -7.106 1.00 72.31 O ATOM 0 H GLY A 51 -6.159 -11.774 -5.586 1.00 71.15 H new ATOM 0 HA2 GLY A 51 -4.656 -11.606 -7.224 1.00 72.44 H new ATOM 0 HA3 GLY A 51 -5.832 -10.873 -8.296 1.00 72.44 H new ATOM 699 N THR A 52 -5.615 -8.474 -6.682 1.00 13.54 N ATOM 700 CA THR A 52 -5.145 -7.109 -6.454 1.00 41.35 C ATOM 701 C THR A 52 -6.003 -6.448 -5.360 1.00 4.20 C ATOM 702 O THR A 52 -7.025 -7.004 -4.948 1.00 40.53 O ATOM 703 CB THR A 52 -5.147 -6.327 -7.796 1.00 12.11 C ATOM 704 OG1 THR A 52 -6.141 -6.801 -8.694 1.00 13.54 O ATOM 705 CG2 THR A 52 -3.833 -6.390 -8.568 1.00 44.23 C ATOM 0 H THR A 52 -6.621 -8.583 -6.553 1.00 13.54 H new ATOM 0 HA THR A 52 -4.117 -7.108 -6.093 1.00 41.35 H new ATOM 0 HB THR A 52 -5.337 -5.302 -7.476 1.00 12.11 H new ATOM 0 HG1 THR A 52 -7.021 -6.479 -8.407 1.00 13.54 H new ATOM 0 HG21 THR A 52 -3.925 -5.817 -9.491 1.00 44.23 H new ATOM 0 HG22 THR A 52 -3.033 -5.970 -7.959 1.00 44.23 H new ATOM 0 HG23 THR A 52 -3.601 -7.428 -8.807 1.00 44.23 H new ATOM 713 N GLY A 53 -5.603 -5.270 -4.882 1.00 20.20 N ATOM 714 CA GLY A 53 -6.428 -4.376 -4.081 1.00 13.43 C ATOM 715 C GLY A 53 -6.022 -2.932 -4.389 1.00 34.40 C ATOM 716 O GLY A 53 -4.921 -2.708 -4.895 1.00 60.41 O ATOM 0 H GLY A 53 -4.666 -4.903 -5.049 1.00 20.20 H new ATOM 0 HA2 GLY A 53 -7.483 -4.529 -4.308 1.00 13.43 H new ATOM 0 HA3 GLY A 53 -6.296 -4.588 -3.020 1.00 13.43 H new ATOM 720 N VAL A 54 -6.885 -1.956 -4.104 1.00 23.32 N ATOM 721 CA VAL A 54 -6.724 -0.562 -4.518 1.00 11.20 C ATOM 722 C VAL A 54 -6.922 0.353 -3.304 1.00 24.30 C ATOM 723 O VAL A 54 -7.841 0.158 -2.508 1.00 4.43 O ATOM 724 CB VAL A 54 -7.653 -0.280 -5.717 1.00 62.01 C ATOM 725 CG1 VAL A 54 -9.148 -0.378 -5.382 1.00 20.23 C ATOM 726 CG2 VAL A 54 -7.354 1.088 -6.336 1.00 62.03 C ATOM 0 H VAL A 54 -7.736 -2.117 -3.566 1.00 23.32 H new ATOM 0 HA VAL A 54 -5.715 -0.354 -4.875 1.00 11.20 H new ATOM 0 HB VAL A 54 -7.438 -1.069 -6.438 1.00 62.01 H new ATOM 0 HG11 VAL A 54 -9.736 -0.167 -6.275 1.00 20.23 H new ATOM 0 HG12 VAL A 54 -9.376 -1.383 -5.027 1.00 20.23 H new ATOM 0 HG13 VAL A 54 -9.395 0.346 -4.606 1.00 20.23 H new ATOM 0 HG21 VAL A 54 -8.023 1.260 -7.179 1.00 62.03 H new ATOM 0 HG22 VAL A 54 -7.504 1.867 -5.588 1.00 62.03 H new ATOM 0 HG23 VAL A 54 -6.321 1.113 -6.683 1.00 62.03 H new ATOM 736 N VAL A 55 -6.005 1.297 -3.091 1.00 21.24 N ATOM 737 CA VAL A 55 -5.808 1.891 -1.775 1.00 75.43 C ATOM 738 C VAL A 55 -5.458 3.374 -1.954 1.00 71.35 C ATOM 739 O VAL A 55 -4.878 3.762 -2.973 1.00 54.13 O ATOM 740 CB VAL A 55 -4.707 1.087 -1.052 1.00 3.31 C ATOM 741 CG1 VAL A 55 -4.519 1.533 0.396 1.00 20.21 C ATOM 742 CG2 VAL A 55 -4.943 -0.434 -1.024 1.00 54.45 C ATOM 0 H VAL A 55 -5.388 1.665 -3.815 1.00 21.24 H new ATOM 0 HA VAL A 55 -6.707 1.849 -1.160 1.00 75.43 H new ATOM 0 HB VAL A 55 -3.818 1.296 -1.647 1.00 3.31 H new ATOM 0 HG11 VAL A 55 -3.734 0.937 0.861 1.00 20.21 H new ATOM 0 HG12 VAL A 55 -4.238 2.586 0.419 1.00 20.21 H new ATOM 0 HG13 VAL A 55 -5.451 1.395 0.943 1.00 20.21 H new ATOM 0 HG21 VAL A 55 -4.122 -0.920 -0.497 1.00 54.45 H new ATOM 0 HG22 VAL A 55 -5.880 -0.647 -0.510 1.00 54.45 H new ATOM 0 HG23 VAL A 55 -4.994 -0.813 -2.045 1.00 54.45 H new ATOM 752 N GLU A 56 -5.789 4.214 -0.972 1.00 51.22 N ATOM 753 CA GLU A 56 -5.431 5.624 -0.964 1.00 73.11 C ATOM 754 C GLU A 56 -4.918 5.960 0.436 1.00 0.44 C ATOM 755 O GLU A 56 -5.470 5.522 1.450 1.00 51.42 O ATOM 756 CB GLU A 56 -6.618 6.483 -1.442 1.00 3.53 C ATOM 757 CG GLU A 56 -6.196 7.919 -1.756 1.00 73.41 C ATOM 758 CD GLU A 56 -7.368 8.812 -2.178 1.00 12.51 C ATOM 759 OE1 GLU A 56 -8.321 8.364 -2.859 1.00 15.51 O ATOM 760 OE2 GLU A 56 -7.319 10.019 -1.845 1.00 62.33 O ATOM 0 H GLU A 56 -6.321 3.925 -0.151 1.00 51.22 H new ATOM 0 HA GLU A 56 -4.631 5.850 -1.669 1.00 73.11 H new ATOM 0 HB2 GLU A 56 -7.057 6.031 -2.332 1.00 3.53 H new ATOM 0 HB3 GLU A 56 -7.391 6.492 -0.674 1.00 3.53 H new ATOM 0 HG2 GLU A 56 -5.716 8.351 -0.878 1.00 73.41 H new ATOM 0 HG3 GLU A 56 -5.452 7.907 -2.552 1.00 73.41 H new ATOM 765 N PHE A 57 -3.794 6.667 0.477 1.00 21.32 N ATOM 766 CA PHE A 57 -3.086 7.082 1.677 1.00 64.02 C ATOM 767 C PHE A 57 -3.402 8.549 1.946 1.00 22.33 C ATOM 768 O PHE A 57 -4.192 9.181 1.239 1.00 20.51 O ATOM 769 CB PHE A 57 -1.577 6.869 1.464 1.00 32.32 C ATOM 770 CG PHE A 57 -1.049 5.505 1.867 1.00 31.11 C ATOM 771 CD1 PHE A 57 -1.692 4.311 1.497 1.00 64.31 C ATOM 772 CD2 PHE A 57 0.180 5.429 2.530 1.00 2.44 C ATOM 773 CE1 PHE A 57 -1.092 3.068 1.752 1.00 74.12 C ATOM 774 CE2 PHE A 57 0.786 4.202 2.803 1.00 64.10 C ATOM 775 CZ PHE A 57 0.152 3.020 2.397 1.00 2.45 C ATOM 0 H PHE A 57 -3.329 6.982 -0.374 1.00 21.32 H new ATOM 0 HA PHE A 57 -3.399 6.493 2.539 1.00 64.02 H new ATOM 0 HB2 PHE A 57 -1.350 7.031 0.410 1.00 32.32 H new ATOM 0 HB3 PHE A 57 -1.037 7.630 2.027 1.00 32.32 H new ATOM 0 HD1 PHE A 57 -2.656 4.350 1.012 1.00 64.31 H new ATOM 0 HD2 PHE A 57 0.671 6.340 2.838 1.00 2.44 H new ATOM 0 HE1 PHE A 57 -1.585 2.155 1.453 1.00 74.12 H new ATOM 0 HE2 PHE A 57 1.733 4.164 3.321 1.00 64.10 H new ATOM 0 HZ PHE A 57 0.624 2.067 2.582 1.00 2.45 H new ATOM 784 N VAL A 58 -2.773 9.098 2.979 1.00 54.21 N ATOM 785 CA VAL A 58 -2.938 10.494 3.328 1.00 52.40 C ATOM 786 C VAL A 58 -2.041 11.376 2.456 1.00 20.43 C ATOM 787 O VAL A 58 -2.538 12.369 1.927 1.00 11.43 O ATOM 788 CB VAL A 58 -2.697 10.675 4.837 1.00 41.44 C ATOM 789 CG1 VAL A 58 -2.676 12.159 5.203 1.00 0.31 C ATOM 790 CG2 VAL A 58 -3.793 9.962 5.648 1.00 33.54 C ATOM 0 H VAL A 58 -2.138 8.586 3.592 1.00 54.21 H new ATOM 0 HA VAL A 58 -3.959 10.816 3.125 1.00 52.40 H new ATOM 0 HB VAL A 58 -1.730 10.234 5.079 1.00 41.44 H new ATOM 0 HG11 VAL A 58 -2.504 12.267 6.274 1.00 0.31 H new ATOM 0 HG12 VAL A 58 -1.876 12.658 4.655 1.00 0.31 H new ATOM 0 HG13 VAL A 58 -3.632 12.612 4.941 1.00 0.31 H new ATOM 0 HG21 VAL A 58 -3.606 10.101 6.713 1.00 33.54 H new ATOM 0 HG22 VAL A 58 -4.766 10.382 5.393 1.00 33.54 H new ATOM 0 HG23 VAL A 58 -3.784 8.897 5.414 1.00 33.54 H new ATOM 800 N ARG A 59 -0.731 11.103 2.329 1.00 55.44 N ATOM 801 CA ARG A 59 0.166 12.043 1.654 1.00 13.32 C ATOM 802 C ARG A 59 1.255 11.326 0.883 1.00 35.04 C ATOM 803 O ARG A 59 1.500 10.142 1.100 1.00 53.14 O ATOM 804 CB ARG A 59 0.729 13.045 2.682 1.00 75.30 C ATOM 805 CG ARG A 59 1.223 14.333 2.007 1.00 15.54 C ATOM 806 CD ARG A 59 0.994 15.551 2.908 1.00 35.21 C ATOM 807 NE ARG A 59 1.211 16.798 2.171 1.00 64.00 N ATOM 808 CZ ARG A 59 0.427 17.314 1.214 1.00 11.12 C ATOM 809 NH1 ARG A 59 -0.732 16.757 0.872 1.00 13.41 N ATOM 810 NH2 ARG A 59 0.823 18.414 0.595 1.00 55.14 N ATOM 0 H ARG A 59 -0.282 10.257 2.678 1.00 55.44 H new ATOM 0 HA ARG A 59 -0.401 12.603 0.910 1.00 13.32 H new ATOM 0 HB2 ARG A 59 -0.042 13.289 3.412 1.00 75.30 H new ATOM 0 HB3 ARG A 59 1.551 12.582 3.229 1.00 75.30 H new ATOM 0 HG2 ARG A 59 2.284 14.242 1.776 1.00 15.54 H new ATOM 0 HG3 ARG A 59 0.702 14.474 1.060 1.00 15.54 H new ATOM 0 HD2 ARG A 59 -0.022 15.530 3.303 1.00 35.21 H new ATOM 0 HD3 ARG A 59 1.669 15.507 3.763 1.00 35.21 H new ATOM 0 HE ARG A 59 2.047 17.330 2.411 1.00 64.00 H new ATOM 0 HH11 ARG A 59 -1.049 15.910 1.343 1.00 13.41 H new ATOM 0 HH12 ARG A 59 -1.303 17.177 0.139 1.00 13.41 H new ATOM 0 HH21 ARG A 59 1.709 18.852 0.849 1.00 55.14 H new ATOM 0 HH22 ARG A 59 0.243 18.825 -0.137 1.00 55.14 H new ATOM 821 N LYS A 60 1.913 12.068 -0.011 1.00 43.40 N ATOM 822 CA LYS A 60 2.926 11.523 -0.895 1.00 2.22 C ATOM 823 C LYS A 60 4.108 10.978 -0.122 1.00 64.21 C ATOM 824 O LYS A 60 4.739 10.052 -0.618 1.00 21.13 O ATOM 825 CB LYS A 60 3.394 12.575 -1.914 1.00 64.24 C ATOM 826 CG LYS A 60 4.199 11.871 -3.021 1.00 23.11 C ATOM 827 CD LYS A 60 4.485 12.732 -4.245 1.00 22.21 C ATOM 828 CE LYS A 60 4.667 11.804 -5.448 1.00 0.31 C ATOM 829 NZ LYS A 60 4.554 12.524 -6.729 1.00 13.25 N ATOM 0 H LYS A 60 1.752 13.067 -0.136 1.00 43.40 H new ATOM 0 HA LYS A 60 2.468 10.695 -1.436 1.00 2.22 H new ATOM 0 HB2 LYS A 60 2.536 13.093 -2.343 1.00 64.24 H new ATOM 0 HB3 LYS A 60 4.008 13.329 -1.422 1.00 64.24 H new ATOM 0 HG2 LYS A 60 5.147 11.532 -2.603 1.00 23.11 H new ATOM 0 HG3 LYS A 60 3.654 10.982 -3.338 1.00 23.11 H new ATOM 0 HD2 LYS A 60 3.664 13.427 -4.421 1.00 22.21 H new ATOM 0 HD3 LYS A 60 5.382 13.331 -4.088 1.00 22.21 H new ATOM 0 HE2 LYS A 60 5.643 11.322 -5.389 1.00 0.31 H new ATOM 0 HE3 LYS A 60 3.918 11.013 -5.411 1.00 0.31 H new ATOM 0 HZ1 LYS A 60 3.851 12.051 -7.332 1.00 13.25 H new ATOM 0 HZ2 LYS A 60 4.254 13.504 -6.551 1.00 13.25 H new ATOM 0 HZ3 LYS A 60 5.477 12.526 -7.209 1.00 13.25 H new ATOM 839 N GLU A 61 4.428 11.535 1.044 1.00 55.22 N ATOM 840 CA GLU A 61 5.621 11.114 1.774 1.00 20.45 C ATOM 841 C GLU A 61 5.438 9.663 2.213 1.00 51.53 C ATOM 842 O GLU A 61 6.270 8.812 1.890 1.00 14.35 O ATOM 843 CB GLU A 61 5.899 12.059 2.950 1.00 60.00 C ATOM 844 CG GLU A 61 6.179 13.487 2.442 1.00 35.32 C ATOM 845 CD GLU A 61 7.209 14.274 3.261 1.00 34.22 C ATOM 846 OE1 GLU A 61 7.418 13.974 4.454 1.00 0.35 O ATOM 847 OE2 GLU A 61 7.815 15.207 2.671 1.00 31.25 O ATOM 0 H GLU A 61 3.886 12.270 1.499 1.00 55.22 H new ATOM 0 HA GLU A 61 6.499 11.167 1.130 1.00 20.45 H new ATOM 0 HB2 GLU A 61 5.044 12.069 3.626 1.00 60.00 H new ATOM 0 HB3 GLU A 61 6.753 11.696 3.521 1.00 60.00 H new ATOM 0 HG2 GLU A 61 6.525 13.428 1.410 1.00 35.32 H new ATOM 0 HG3 GLU A 61 5.242 14.044 2.433 1.00 35.32 H new ATOM 852 N ASP A 62 4.297 9.399 2.852 1.00 52.34 N ATOM 853 CA ASP A 62 3.833 8.094 3.307 1.00 15.23 C ATOM 854 C ASP A 62 3.714 7.155 2.107 1.00 13.43 C ATOM 855 O ASP A 62 4.305 6.079 2.093 1.00 75.12 O ATOM 856 CB ASP A 62 2.459 8.236 3.997 1.00 71.04 C ATOM 857 CG ASP A 62 2.448 8.992 5.325 1.00 3.14 C ATOM 858 OD1 ASP A 62 3.468 9.619 5.696 1.00 2.25 O ATOM 859 OD2 ASP A 62 1.389 8.964 5.989 1.00 55.42 O ATOM 0 H ASP A 62 3.633 10.140 3.078 1.00 52.34 H new ATOM 0 HA ASP A 62 4.547 7.684 4.022 1.00 15.23 H new ATOM 0 HB2 ASP A 62 1.780 8.741 3.309 1.00 71.04 H new ATOM 0 HB3 ASP A 62 2.056 7.238 4.167 1.00 71.04 H new ATOM 863 N MET A 63 2.988 7.568 1.060 1.00 75.02 N ATOM 864 CA MET A 63 2.854 6.790 -0.173 1.00 11.41 C ATOM 865 C MET A 63 4.206 6.370 -0.748 1.00 31.11 C ATOM 866 O MET A 63 4.406 5.193 -1.037 1.00 55.11 O ATOM 867 CB MET A 63 2.034 7.564 -1.211 1.00 31.33 C ATOM 868 CG MET A 63 1.907 6.782 -2.529 1.00 62.13 C ATOM 869 SD MET A 63 3.062 7.258 -3.838 1.00 60.23 S ATOM 870 CE MET A 63 2.266 8.821 -4.225 1.00 64.31 C ATOM 0 H MET A 63 2.478 8.451 1.046 1.00 75.02 H new ATOM 0 HA MET A 63 2.323 5.873 0.082 1.00 11.41 H new ATOM 0 HB2 MET A 63 1.041 7.769 -0.812 1.00 31.33 H new ATOM 0 HB3 MET A 63 2.505 8.528 -1.403 1.00 31.33 H new ATOM 0 HG2 MET A 63 2.045 5.722 -2.316 1.00 62.13 H new ATOM 0 HG3 MET A 63 0.891 6.902 -2.905 1.00 62.13 H new ATOM 0 HE1 MET A 63 2.745 9.267 -5.097 1.00 64.31 H new ATOM 0 HE2 MET A 63 1.211 8.649 -4.439 1.00 64.31 H new ATOM 0 HE3 MET A 63 2.358 9.497 -3.375 1.00 64.31 H new ATOM 878 N THR A 64 5.128 7.316 -0.923 1.00 51.20 N ATOM 879 CA THR A 64 6.472 7.023 -1.390 1.00 72.23 C ATOM 880 C THR A 64 7.119 5.976 -0.472 1.00 32.25 C ATOM 881 O THR A 64 7.546 4.936 -0.975 1.00 35.14 O ATOM 882 CB THR A 64 7.312 8.306 -1.527 1.00 35.32 C ATOM 883 OG1 THR A 64 6.641 9.311 -2.271 1.00 52.41 O ATOM 884 CG2 THR A 64 8.613 8.034 -2.275 1.00 73.02 C ATOM 0 H THR A 64 4.959 8.306 -0.743 1.00 51.20 H new ATOM 0 HA THR A 64 6.422 6.597 -2.392 1.00 72.23 H new ATOM 0 HB THR A 64 7.494 8.641 -0.506 1.00 35.32 H new ATOM 0 HG1 THR A 64 5.957 9.732 -1.709 1.00 52.41 H new ATOM 0 HG21 THR A 64 9.186 8.958 -2.357 1.00 73.02 H new ATOM 0 HG22 THR A 64 9.197 7.292 -1.731 1.00 73.02 H new ATOM 0 HG23 THR A 64 8.387 7.658 -3.273 1.00 73.02 H new ATOM 892 N TYR A 65 7.150 6.209 0.847 1.00 23.11 N ATOM 893 CA TYR A 65 7.735 5.300 1.831 1.00 40.51 C ATOM 894 C TYR A 65 7.097 3.910 1.763 1.00 72.30 C ATOM 895 O TYR A 65 7.801 2.919 1.952 1.00 20.21 O ATOM 896 CB TYR A 65 7.616 5.908 3.237 1.00 14.24 C ATOM 897 CG TYR A 65 8.078 5.026 4.389 1.00 63.33 C ATOM 898 CD1 TYR A 65 7.216 4.033 4.890 1.00 64.32 C ATOM 899 CD2 TYR A 65 9.343 5.204 4.985 1.00 20.05 C ATOM 900 CE1 TYR A 65 7.593 3.232 5.979 1.00 44.12 C ATOM 901 CE2 TYR A 65 9.725 4.415 6.088 1.00 40.30 C ATOM 902 CZ TYR A 65 8.845 3.432 6.596 1.00 71.30 C ATOM 903 OH TYR A 65 9.199 2.647 7.651 1.00 21.41 O ATOM 0 H TYR A 65 6.760 7.054 1.264 1.00 23.11 H new ATOM 0 HA TYR A 65 8.792 5.170 1.598 1.00 40.51 H new ATOM 0 HB2 TYR A 65 8.192 6.833 3.261 1.00 14.24 H new ATOM 0 HB3 TYR A 65 6.574 6.177 3.407 1.00 14.24 H new ATOM 0 HD1 TYR A 65 6.250 3.885 4.430 1.00 64.32 H new ATOM 0 HD2 TYR A 65 10.022 5.948 4.595 1.00 20.05 H new ATOM 0 HE1 TYR A 65 6.926 2.465 6.343 1.00 44.12 H new ATOM 0 HE2 TYR A 65 10.692 4.561 6.546 1.00 40.30 H new ATOM 0 HH TYR A 65 10.090 2.906 7.967 1.00 21.41 H new ATOM 912 N ALA A 66 5.809 3.794 1.423 1.00 63.43 N ATOM 913 CA ALA A 66 5.142 2.506 1.268 1.00 34.25 C ATOM 914 C ALA A 66 5.873 1.634 0.249 1.00 54.20 C ATOM 915 O ALA A 66 6.108 0.450 0.487 1.00 62.31 O ATOM 916 CB ALA A 66 3.674 2.693 0.861 1.00 72.31 C ATOM 0 H ALA A 66 5.202 4.595 1.248 1.00 63.43 H new ATOM 0 HA ALA A 66 5.166 1.999 2.233 1.00 34.25 H new ATOM 0 HB1 ALA A 66 3.200 1.718 0.752 1.00 72.31 H new ATOM 0 HB2 ALA A 66 3.154 3.266 1.629 1.00 72.31 H new ATOM 0 HB3 ALA A 66 3.625 3.228 -0.087 1.00 72.31 H new ATOM 922 N VAL A 67 6.294 2.226 -0.869 1.00 43.40 N ATOM 923 CA VAL A 67 7.033 1.521 -1.905 1.00 64.12 C ATOM 924 C VAL A 67 8.442 1.148 -1.422 1.00 35.12 C ATOM 925 O VAL A 67 9.106 0.323 -2.047 1.00 51.43 O ATOM 926 CB VAL A 67 7.048 2.337 -3.218 1.00 34.31 C ATOM 927 CG1 VAL A 67 7.266 1.418 -4.430 1.00 51.42 C ATOM 928 CG2 VAL A 67 5.737 3.099 -3.492 1.00 23.34 C ATOM 0 H VAL A 67 6.129 3.211 -1.078 1.00 43.40 H new ATOM 0 HA VAL A 67 6.522 0.583 -2.121 1.00 64.12 H new ATOM 0 HB VAL A 67 7.861 3.051 -3.085 1.00 34.31 H new ATOM 0 HG11 VAL A 67 7.273 2.014 -5.342 1.00 51.42 H new ATOM 0 HG12 VAL A 67 8.220 0.901 -4.327 1.00 51.42 H new ATOM 0 HG13 VAL A 67 6.460 0.686 -4.481 1.00 51.42 H new ATOM 0 HG21 VAL A 67 5.824 3.647 -4.430 1.00 23.34 H new ATOM 0 HG22 VAL A 67 4.912 2.390 -3.561 1.00 23.34 H new ATOM 0 HG23 VAL A 67 5.546 3.799 -2.679 1.00 23.34 H new ATOM 938 N ARG A 68 8.935 1.713 -0.322 1.00 15.44 N ATOM 939 CA ARG A 68 10.282 1.479 0.194 1.00 11.53 C ATOM 940 C ARG A 68 10.295 0.488 1.352 1.00 20.25 C ATOM 941 O ARG A 68 11.295 -0.209 1.497 1.00 54.32 O ATOM 942 CB ARG A 68 10.899 2.808 0.667 1.00 14.21 C ATOM 943 CG ARG A 68 10.744 3.970 -0.325 1.00 42.51 C ATOM 944 CD ARG A 68 11.336 3.727 -1.712 1.00 73.41 C ATOM 945 NE ARG A 68 12.796 3.801 -1.649 1.00 40.40 N ATOM 946 CZ ARG A 68 13.693 3.172 -2.405 1.00 14.51 C ATOM 947 NH1 ARG A 68 13.330 2.288 -3.329 1.00 72.34 N ATOM 948 NH2 ARG A 68 14.970 3.465 -2.208 1.00 63.12 N ATOM 0 H ARG A 68 8.395 2.363 0.250 1.00 15.44 H new ATOM 0 HA ARG A 68 10.867 1.053 -0.621 1.00 11.53 H new ATOM 0 HB2 ARG A 68 10.439 3.091 1.614 1.00 14.21 H new ATOM 0 HB3 ARG A 68 11.960 2.652 0.862 1.00 14.21 H new ATOM 0 HG2 ARG A 68 9.683 4.193 -0.435 1.00 42.51 H new ATOM 0 HG3 ARG A 68 11.213 4.856 0.102 1.00 42.51 H new ATOM 0 HD2 ARG A 68 11.028 2.749 -2.082 1.00 73.41 H new ATOM 0 HD3 ARG A 68 10.955 4.468 -2.415 1.00 73.41 H new ATOM 0 HE ARG A 68 13.177 4.416 -0.930 1.00 40.40 H new ATOM 0 HH11 ARG A 68 12.342 2.077 -3.473 1.00 72.34 H new ATOM 0 HH12 ARG A 68 14.039 1.821 -3.894 1.00 72.34 H new ATOM 0 HH21 ARG A 68 15.233 4.149 -1.499 1.00 63.12 H new ATOM 0 HH22 ARG A 68 15.690 3.006 -2.766 1.00 63.12 H new ATOM 959 N LYS A 69 9.258 0.462 2.194 1.00 0.45 N ATOM 960 CA LYS A 69 9.280 -0.213 3.498 1.00 71.03 C ATOM 961 C LYS A 69 7.996 -0.990 3.796 1.00 11.35 C ATOM 962 O LYS A 69 7.819 -1.449 4.927 1.00 21.43 O ATOM 963 CB LYS A 69 9.605 0.832 4.594 1.00 43.40 C ATOM 964 CG LYS A 69 11.089 0.794 5.011 1.00 54.54 C ATOM 965 CD LYS A 69 11.400 -0.153 6.187 1.00 0.43 C ATOM 966 CE LYS A 69 10.841 -1.572 6.021 1.00 1.33 C ATOM 967 NZ LYS A 69 11.097 -2.450 7.182 1.00 64.01 N ATOM 0 H LYS A 69 8.367 0.915 1.988 1.00 0.45 H new ATOM 0 HA LYS A 69 10.061 -0.973 3.481 1.00 71.03 H new ATOM 0 HB2 LYS A 69 9.357 1.829 4.229 1.00 43.40 H new ATOM 0 HB3 LYS A 69 8.979 0.648 5.467 1.00 43.40 H new ATOM 0 HG2 LYS A 69 11.687 0.493 4.151 1.00 54.54 H new ATOM 0 HG3 LYS A 69 11.403 1.802 5.280 1.00 54.54 H new ATOM 0 HD2 LYS A 69 12.481 -0.214 6.313 1.00 0.43 H new ATOM 0 HD3 LYS A 69 10.996 0.279 7.103 1.00 0.43 H new ATOM 0 HE2 LYS A 69 9.766 -1.512 5.852 1.00 1.33 H new ATOM 0 HE3 LYS A 69 11.279 -2.024 5.131 1.00 1.33 H new ATOM 0 HZ1 LYS A 69 10.693 -3.391 7.001 1.00 64.01 H new ATOM 0 HZ2 LYS A 69 12.122 -2.537 7.332 1.00 64.01 H new ATOM 0 HZ3 LYS A 69 10.656 -2.041 8.030 1.00 64.01 H new ATOM 977 N LEU A 70 7.096 -1.139 2.825 1.00 60.34 N ATOM 978 CA LEU A 70 5.847 -1.880 3.000 1.00 75.33 C ATOM 979 C LEU A 70 5.592 -2.823 1.815 1.00 75.02 C ATOM 980 O LEU A 70 4.584 -3.520 1.794 1.00 1.23 O ATOM 981 CB LEU A 70 4.758 -0.836 3.326 1.00 1.11 C ATOM 982 CG LEU A 70 3.260 -1.176 3.303 1.00 22.05 C ATOM 983 CD1 LEU A 70 2.707 -1.191 1.865 1.00 73.04 C ATOM 984 CD2 LEU A 70 2.903 -2.383 4.180 1.00 40.44 C ATOM 0 H LEU A 70 7.213 -0.747 1.890 1.00 60.34 H new ATOM 0 HA LEU A 70 5.869 -2.579 3.836 1.00 75.33 H new ATOM 0 HB2 LEU A 70 4.977 -0.457 4.324 1.00 1.11 H new ATOM 0 HB3 LEU A 70 4.901 -0.008 2.632 1.00 1.11 H new ATOM 0 HG LEU A 70 2.720 -0.365 3.792 1.00 22.05 H new ATOM 0 HD11 LEU A 70 1.645 -1.435 1.886 1.00 73.04 H new ATOM 0 HD12 LEU A 70 2.845 -0.209 1.412 1.00 73.04 H new ATOM 0 HD13 LEU A 70 3.240 -1.939 1.278 1.00 73.04 H new ATOM 0 HD21 LEU A 70 1.831 -2.572 4.121 1.00 40.44 H new ATOM 0 HD22 LEU A 70 3.446 -3.261 3.829 1.00 40.44 H new ATOM 0 HD23 LEU A 70 3.178 -2.175 5.214 1.00 40.44 H new ATOM 995 N ASP A 71 6.486 -2.938 0.832 1.00 72.33 N ATOM 996 CA ASP A 71 6.393 -3.947 -0.227 1.00 2.13 C ATOM 997 C ASP A 71 7.208 -5.211 0.030 1.00 55.22 C ATOM 998 O ASP A 71 8.105 -5.249 0.878 1.00 62.20 O ATOM 999 CB ASP A 71 6.625 -3.304 -1.602 1.00 23.13 C ATOM 1000 CG ASP A 71 7.579 -4.046 -2.532 1.00 2.41 C ATOM 1001 OD1 ASP A 71 8.801 -3.775 -2.442 1.00 44.34 O ATOM 1002 OD2 ASP A 71 7.087 -4.830 -3.372 1.00 15.52 O ATOM 0 H ASP A 71 7.301 -2.330 0.747 1.00 72.33 H new ATOM 0 HA ASP A 71 5.372 -4.327 -0.221 1.00 2.13 H new ATOM 0 HB2 ASP A 71 5.662 -3.207 -2.103 1.00 23.13 H new ATOM 0 HB3 ASP A 71 7.008 -2.295 -1.450 1.00 23.13 H new ATOM 1006 N ASN A 72 6.840 -6.255 -0.718 1.00 62.23 N ATOM 1007 CA ASN A 72 7.312 -7.638 -0.630 1.00 23.33 C ATOM 1008 C ASN A 72 6.903 -8.330 0.680 1.00 43.42 C ATOM 1009 O ASN A 72 7.467 -9.368 1.035 1.00 54.33 O ATOM 1010 CB ASN A 72 8.826 -7.726 -0.908 1.00 43.13 C ATOM 1011 CG ASN A 72 9.246 -9.120 -1.367 1.00 11.55 C ATOM 1012 OD1 ASN A 72 8.571 -9.734 -2.190 1.00 22.11 O ATOM 1013 ND2 ASN A 72 10.365 -9.641 -0.894 1.00 4.21 N ATOM 0 H ASN A 72 6.149 -6.145 -1.460 1.00 62.23 H new ATOM 0 HA ASN A 72 6.807 -8.200 -1.416 1.00 23.33 H new ATOM 0 HB2 ASN A 72 9.097 -6.997 -1.671 1.00 43.13 H new ATOM 0 HB3 ASN A 72 9.376 -7.461 -0.005 1.00 43.13 H new ATOM 0 HD21 ASN A 72 10.674 -10.560 -1.212 1.00 4.21 H new ATOM 0 HD22 ASN A 72 10.919 -9.124 -0.211 1.00 4.21 H new ATOM 1019 N THR A 73 5.947 -7.768 1.421 1.00 4.15 N ATOM 1020 CA THR A 73 5.500 -8.313 2.699 1.00 54.22 C ATOM 1021 C THR A 73 4.553 -9.500 2.455 1.00 13.42 C ATOM 1022 O THR A 73 4.190 -9.788 1.309 1.00 21.41 O ATOM 1023 CB THR A 73 4.886 -7.206 3.580 1.00 15.55 C ATOM 1024 OG1 THR A 73 3.653 -6.735 3.085 1.00 11.53 O ATOM 1025 CG2 THR A 73 5.791 -5.977 3.709 1.00 33.05 C ATOM 0 H THR A 73 5.459 -6.915 1.147 1.00 4.15 H new ATOM 0 HA THR A 73 6.353 -8.698 3.257 1.00 54.22 H new ATOM 0 HB THR A 73 4.754 -7.690 4.548 1.00 15.55 H new ATOM 0 HG1 THR A 73 3.346 -5.984 3.634 1.00 11.53 H new ATOM 0 HG21 THR A 73 5.306 -5.232 4.340 1.00 33.05 H new ATOM 0 HG22 THR A 73 6.740 -6.270 4.157 1.00 33.05 H new ATOM 0 HG23 THR A 73 5.972 -5.553 2.721 1.00 33.05 H new ATOM 1033 N LYS A 74 4.188 -10.233 3.506 1.00 51.10 N ATOM 1034 CA LYS A 74 3.100 -11.209 3.511 1.00 63.22 C ATOM 1035 C LYS A 74 1.798 -10.505 3.916 1.00 2.12 C ATOM 1036 O LYS A 74 1.856 -9.519 4.651 1.00 42.43 O ATOM 1037 CB LYS A 74 3.452 -12.340 4.490 1.00 31.15 C ATOM 1038 CG LYS A 74 2.623 -13.613 4.247 1.00 3.54 C ATOM 1039 CD LYS A 74 3.269 -14.558 3.223 1.00 31.34 C ATOM 1040 CE LYS A 74 3.678 -15.871 3.900 1.00 15.22 C ATOM 1041 NZ LYS A 74 4.679 -16.615 3.120 1.00 55.51 N ATOM 0 H LYS A 74 4.658 -10.161 4.408 1.00 51.10 H new ATOM 0 HA LYS A 74 2.962 -11.640 2.520 1.00 63.22 H new ATOM 0 HB2 LYS A 74 4.512 -12.578 4.398 1.00 31.15 H new ATOM 0 HB3 LYS A 74 3.290 -11.995 5.511 1.00 31.15 H new ATOM 0 HG2 LYS A 74 2.493 -14.142 5.191 1.00 3.54 H new ATOM 0 HG3 LYS A 74 1.629 -13.333 3.899 1.00 3.54 H new ATOM 0 HD2 LYS A 74 2.569 -14.761 2.412 1.00 31.34 H new ATOM 0 HD3 LYS A 74 4.143 -14.082 2.778 1.00 31.34 H new ATOM 0 HE2 LYS A 74 4.079 -15.656 4.891 1.00 15.22 H new ATOM 0 HE3 LYS A 74 2.795 -16.494 4.042 1.00 15.22 H new ATOM 0 HZ1 LYS A 74 4.924 -17.495 3.618 1.00 55.51 H new ATOM 0 HZ2 LYS A 74 4.289 -16.844 2.184 1.00 55.51 H new ATOM 0 HZ3 LYS A 74 5.533 -16.033 3.006 1.00 55.51 H new ATOM 1051 N PHE A 75 0.644 -10.990 3.460 1.00 75.30 N ATOM 1052 CA PHE A 75 -0.696 -10.469 3.694 1.00 2.34 C ATOM 1053 C PHE A 75 -1.561 -11.577 4.270 1.00 35.33 C ATOM 1054 O PHE A 75 -1.589 -12.668 3.704 1.00 22.10 O ATOM 1055 CB PHE A 75 -1.267 -9.915 2.371 1.00 60.25 C ATOM 1056 CG PHE A 75 -2.761 -9.608 2.330 1.00 42.42 C ATOM 1057 CD1 PHE A 75 -3.677 -10.663 2.174 1.00 12.34 C ATOM 1058 CD2 PHE A 75 -3.255 -8.292 2.404 1.00 53.42 C ATOM 1059 CE1 PHE A 75 -5.060 -10.425 2.143 1.00 21.13 C ATOM 1060 CE2 PHE A 75 -4.642 -8.058 2.390 1.00 22.10 C ATOM 1061 CZ PHE A 75 -5.548 -9.118 2.268 1.00 61.54 C ATOM 0 H PHE A 75 0.624 -11.823 2.871 1.00 75.30 H new ATOM 0 HA PHE A 75 -0.674 -9.650 4.412 1.00 2.34 H new ATOM 0 HB2 PHE A 75 -0.727 -9.000 2.127 1.00 60.25 H new ATOM 0 HB3 PHE A 75 -1.048 -10.634 1.581 1.00 60.25 H new ATOM 0 HD1 PHE A 75 -3.310 -11.674 2.076 1.00 12.34 H new ATOM 0 HD2 PHE A 75 -2.568 -7.461 2.472 1.00 53.42 H new ATOM 0 HE1 PHE A 75 -5.747 -11.249 2.023 1.00 21.13 H new ATOM 0 HE2 PHE A 75 -5.013 -7.047 2.474 1.00 22.10 H new ATOM 0 HZ PHE A 75 -6.612 -8.930 2.270 1.00 61.54 H new ATOM 1070 N ARG A 76 -2.264 -11.296 5.373 1.00 54.30 N ATOM 1071 CA ARG A 76 -3.085 -12.268 6.091 1.00 2.40 C ATOM 1072 C ARG A 76 -4.493 -12.323 5.498 1.00 15.24 C ATOM 1073 O ARG A 76 -4.956 -11.333 4.940 1.00 60.53 O ATOM 1074 CB ARG A 76 -3.103 -11.926 7.597 1.00 43.02 C ATOM 1075 CG ARG A 76 -1.697 -11.974 8.220 1.00 41.11 C ATOM 1076 CD ARG A 76 -1.644 -11.856 9.748 1.00 44.40 C ATOM 1077 NE ARG A 76 -1.945 -10.507 10.262 1.00 20.21 N ATOM 1078 CZ ARG A 76 -1.840 -10.141 11.547 1.00 3.11 C ATOM 1079 NH1 ARG A 76 -1.404 -10.977 12.484 1.00 61.41 N ATOM 1080 NH2 ARG A 76 -2.179 -8.919 11.931 1.00 53.22 N ATOM 0 H ARG A 76 -2.276 -10.368 5.797 1.00 54.30 H new ATOM 0 HA ARG A 76 -2.652 -13.262 5.979 1.00 2.40 H new ATOM 0 HB2 ARG A 76 -3.527 -10.932 7.737 1.00 43.02 H new ATOM 0 HB3 ARG A 76 -3.754 -12.627 8.119 1.00 43.02 H new ATOM 0 HG2 ARG A 76 -1.222 -12.911 7.929 1.00 41.11 H new ATOM 0 HG3 ARG A 76 -1.101 -11.168 7.791 1.00 41.11 H new ATOM 0 HD2 ARG A 76 -2.352 -12.563 10.180 1.00 44.40 H new ATOM 0 HD3 ARG A 76 -0.651 -12.149 10.089 1.00 44.40 H new ATOM 0 HE ARG A 76 -2.255 -9.803 9.592 1.00 20.21 H new ATOM 0 HH11 ARG A 76 -1.137 -11.929 12.234 1.00 61.41 H new ATOM 0 HH12 ARG A 76 -1.336 -10.666 13.453 1.00 61.41 H new ATOM 0 HH21 ARG A 76 -2.524 -8.246 11.246 1.00 53.22 H new ATOM 0 HH22 ARG A 76 -2.095 -8.651 12.912 1.00 53.22 H new ATOM 1091 N SER A 77 -5.183 -13.456 5.637 1.00 71.54 N ATOM 1092 CA SER A 77 -6.543 -13.653 5.139 1.00 13.00 C ATOM 1093 C SER A 77 -7.471 -14.092 6.276 1.00 53.25 C ATOM 1094 O SER A 77 -7.013 -14.351 7.395 1.00 12.10 O ATOM 1095 CB SER A 77 -6.514 -14.697 4.015 1.00 40.12 C ATOM 1096 OG SER A 77 -6.227 -15.973 4.542 1.00 0.41 O ATOM 0 H SER A 77 -4.804 -14.277 6.108 1.00 71.54 H new ATOM 0 HA SER A 77 -6.931 -12.714 4.744 1.00 13.00 H new ATOM 0 HB2 SER A 77 -7.475 -14.716 3.501 1.00 40.12 H new ATOM 0 HB3 SER A 77 -5.762 -14.424 3.275 1.00 40.12 H new ATOM 0 HG SER A 77 -5.326 -15.973 4.927 1.00 0.41 H new ATOM 1101 N HIS A 78 -8.762 -14.243 5.973 1.00 31.10 N ATOM 1102 CA HIS A 78 -9.747 -14.891 6.838 1.00 43.34 C ATOM 1103 C HIS A 78 -9.754 -16.426 6.630 1.00 4.02 C ATOM 1104 O HIS A 78 -10.604 -17.126 7.190 1.00 53.43 O ATOM 1105 CB HIS A 78 -11.126 -14.256 6.569 1.00 55.03 C ATOM 1106 CG HIS A 78 -12.071 -14.313 7.741 1.00 43.23 C ATOM 1107 ND1 HIS A 78 -12.730 -15.437 8.171 1.00 35.30 N ATOM 1108 CD2 HIS A 78 -12.418 -13.283 8.574 1.00 72.13 C ATOM 1109 CE1 HIS A 78 -13.448 -15.102 9.254 1.00 22.33 C ATOM 1110 NE2 HIS A 78 -13.295 -13.796 9.541 1.00 63.13 N ATOM 0 H HIS A 78 -9.161 -13.909 5.096 1.00 31.10 H new ATOM 0 HA HIS A 78 -9.485 -14.733 7.884 1.00 43.34 H new ATOM 0 HB2 HIS A 78 -10.984 -13.214 6.281 1.00 55.03 H new ATOM 0 HB3 HIS A 78 -11.587 -14.761 5.720 1.00 55.03 H new ATOM 0 HD1 HIS A 78 -12.683 -16.362 7.744 1.00 35.30 H new ATOM 0 HD2 HIS A 78 -12.078 -12.261 8.500 1.00 72.13 H new ATOM 0 HE1 HIS A 78 -14.064 -15.787 9.818 1.00 22.33 H new ATOM 1117 N GLU A 79 -8.831 -16.952 5.810 1.00 1.41 N ATOM 1118 CA GLU A 79 -8.862 -18.277 5.195 1.00 62.21 C ATOM 1119 C GLU A 79 -7.687 -19.163 5.641 1.00 31.14 C ATOM 1120 O GLU A 79 -7.416 -20.206 5.039 1.00 1.14 O ATOM 1121 CB GLU A 79 -8.931 -18.080 3.670 1.00 35.14 C ATOM 1122 CG GLU A 79 -9.999 -18.919 2.977 1.00 2.23 C ATOM 1123 CD GLU A 79 -9.867 -20.429 3.170 1.00 0.31 C ATOM 1124 OE1 GLU A 79 -10.427 -20.948 4.159 1.00 24.13 O ATOM 1125 OE2 GLU A 79 -9.359 -21.118 2.250 1.00 54.31 O ATOM 0 H GLU A 79 -7.996 -16.428 5.547 1.00 1.41 H new ATOM 0 HA GLU A 79 -9.744 -18.823 5.528 1.00 62.21 H new ATOM 0 HB2 GLU A 79 -9.119 -17.027 3.460 1.00 35.14 H new ATOM 0 HB3 GLU A 79 -7.959 -18.322 3.240 1.00 35.14 H new ATOM 0 HG2 GLU A 79 -10.977 -18.606 3.342 1.00 2.23 H new ATOM 0 HG3 GLU A 79 -9.973 -18.702 1.909 1.00 2.23 H new ATOM 1130 N GLY A 80 -6.975 -18.754 6.695 1.00 34.21 N ATOM 1131 CA GLY A 80 -5.887 -19.538 7.267 1.00 34.22 C ATOM 1132 C GLY A 80 -4.627 -19.527 6.425 1.00 11.20 C ATOM 1133 O GLY A 80 -3.707 -20.307 6.683 1.00 55.02 O ATOM 0 H GLY A 80 -7.140 -17.868 7.173 1.00 34.21 H new ATOM 0 HA2 GLY A 80 -5.655 -19.152 8.260 1.00 34.22 H new ATOM 0 HA3 GLY A 80 -6.220 -20.568 7.395 1.00 34.22 H new ATOM 1137 N GLU A 81 -4.552 -18.636 5.447 1.00 14.20 N ATOM 1138 CA GLU A 81 -3.479 -18.579 4.479 1.00 52.24 C ATOM 1139 C GLU A 81 -3.021 -17.142 4.311 1.00 23.22 C ATOM 1140 O GLU A 81 -3.694 -16.211 4.766 1.00 14.41 O ATOM 1141 CB GLU A 81 -3.934 -19.265 3.186 1.00 33.30 C ATOM 1142 CG GLU A 81 -5.233 -18.747 2.551 1.00 1.13 C ATOM 1143 CD GLU A 81 -5.090 -17.589 1.558 1.00 1.21 C ATOM 1144 OE1 GLU A 81 -3.959 -17.068 1.389 1.00 20.12 O ATOM 1145 OE2 GLU A 81 -6.121 -17.250 0.935 1.00 32.42 O ATOM 0 H GLU A 81 -5.259 -17.914 5.306 1.00 14.20 H new ATOM 0 HA GLU A 81 -2.600 -19.127 4.819 1.00 52.24 H new ATOM 0 HB2 GLU A 81 -3.135 -19.170 2.451 1.00 33.30 H new ATOM 0 HB3 GLU A 81 -4.055 -20.329 3.390 1.00 33.30 H new ATOM 0 HG2 GLU A 81 -5.718 -19.578 2.039 1.00 1.13 H new ATOM 0 HG3 GLU A 81 -5.902 -18.431 3.351 1.00 1.13 H new ATOM 1150 N THR A 82 -1.838 -16.963 3.738 1.00 35.21 N ATOM 1151 CA THR A 82 -1.214 -15.654 3.660 1.00 61.35 C ATOM 1152 C THR A 82 -0.372 -15.588 2.385 1.00 43.45 C ATOM 1153 O THR A 82 0.559 -16.388 2.233 1.00 22.40 O ATOM 1154 CB THR A 82 -0.398 -15.334 4.941 1.00 71.21 C ATOM 1155 OG1 THR A 82 0.723 -16.196 5.036 1.00 51.21 O ATOM 1156 CG2 THR A 82 -1.113 -15.583 6.276 1.00 14.15 C ATOM 0 H THR A 82 -1.291 -17.715 3.319 1.00 35.21 H new ATOM 0 HA THR A 82 -1.981 -14.881 3.606 1.00 61.35 H new ATOM 0 HB THR A 82 -0.180 -14.273 4.820 1.00 71.21 H new ATOM 0 HG1 THR A 82 1.231 -15.984 5.847 1.00 51.21 H new ATOM 0 HG21 THR A 82 -0.447 -15.325 7.099 1.00 14.15 H new ATOM 0 HG22 THR A 82 -2.011 -14.967 6.328 1.00 14.15 H new ATOM 0 HG23 THR A 82 -1.390 -16.635 6.350 1.00 14.15 H new ATOM 1164 N ALA A 83 -0.683 -14.660 1.479 1.00 11.53 N ATOM 1165 CA ALA A 83 0.060 -14.470 0.231 1.00 24.21 C ATOM 1166 C ALA A 83 1.168 -13.451 0.435 1.00 12.33 C ATOM 1167 O ALA A 83 1.123 -12.700 1.405 1.00 72.15 O ATOM 1168 CB ALA A 83 -0.875 -13.982 -0.881 1.00 52.44 C ATOM 0 H ALA A 83 -1.464 -14.013 1.591 1.00 11.53 H new ATOM 0 HA ALA A 83 0.492 -15.428 -0.059 1.00 24.21 H new ATOM 0 HB1 ALA A 83 -0.306 -13.846 -1.801 1.00 52.44 H new ATOM 0 HB2 ALA A 83 -1.661 -14.719 -1.046 1.00 52.44 H new ATOM 0 HB3 ALA A 83 -1.324 -13.033 -0.588 1.00 52.44 H new ATOM 1174 N TYR A 84 2.138 -13.358 -0.476 1.00 11.53 N ATOM 1175 CA TYR A 84 2.952 -12.154 -0.549 1.00 21.03 C ATOM 1176 C TYR A 84 2.220 -11.123 -1.407 1.00 64.22 C ATOM 1177 O TYR A 84 1.406 -11.489 -2.251 1.00 41.14 O ATOM 1178 CB TYR A 84 4.357 -12.457 -1.078 1.00 33.44 C ATOM 1179 CG TYR A 84 4.478 -12.585 -2.585 1.00 20.23 C ATOM 1180 CD1 TYR A 84 4.743 -11.442 -3.366 1.00 55.33 C ATOM 1181 CD2 TYR A 84 4.302 -13.834 -3.209 1.00 4.33 C ATOM 1182 CE1 TYR A 84 4.796 -11.546 -4.767 1.00 35.40 C ATOM 1183 CE2 TYR A 84 4.385 -13.945 -4.607 1.00 62.25 C ATOM 1184 CZ TYR A 84 4.615 -12.797 -5.393 1.00 55.45 C ATOM 1185 OH TYR A 84 4.645 -12.883 -6.751 1.00 23.23 O ATOM 0 H TYR A 84 2.372 -14.083 -1.154 1.00 11.53 H new ATOM 0 HA TYR A 84 3.093 -11.745 0.451 1.00 21.03 H new ATOM 0 HB2 TYR A 84 5.030 -11.667 -0.744 1.00 33.44 H new ATOM 0 HB3 TYR A 84 4.704 -13.385 -0.624 1.00 33.44 H new ATOM 0 HD1 TYR A 84 4.905 -10.487 -2.889 1.00 55.33 H new ATOM 0 HD2 TYR A 84 4.102 -14.711 -2.611 1.00 4.33 H new ATOM 0 HE1 TYR A 84 4.976 -10.665 -5.366 1.00 35.40 H new ATOM 0 HE2 TYR A 84 4.273 -14.910 -5.080 1.00 62.25 H new ATOM 0 HH TYR A 84 4.505 -13.814 -7.023 1.00 23.23 H new ATOM 1194 N ILE A 85 2.535 -9.841 -1.232 1.00 34.14 N ATOM 1195 CA ILE A 85 1.990 -8.763 -2.052 1.00 64.03 C ATOM 1196 C ILE A 85 3.104 -7.779 -2.400 1.00 43.30 C ATOM 1197 O ILE A 85 4.081 -7.612 -1.663 1.00 43.52 O ATOM 1198 CB ILE A 85 0.794 -8.076 -1.358 1.00 15.32 C ATOM 1199 CG1 ILE A 85 1.140 -7.627 0.081 1.00 71.01 C ATOM 1200 CG2 ILE A 85 -0.460 -8.966 -1.388 1.00 11.10 C ATOM 1201 CD1 ILE A 85 0.076 -6.722 0.709 1.00 12.41 C ATOM 0 H ILE A 85 3.181 -9.520 -0.511 1.00 34.14 H new ATOM 0 HA ILE A 85 1.600 -9.180 -2.981 1.00 64.03 H new ATOM 0 HB ILE A 85 0.569 -7.173 -1.926 1.00 15.32 H new ATOM 0 HG12 ILE A 85 1.271 -8.509 0.707 1.00 71.01 H new ATOM 0 HG13 ILE A 85 2.094 -7.100 0.070 1.00 71.01 H new ATOM 0 HG21 ILE A 85 -1.283 -8.452 -0.891 1.00 11.10 H new ATOM 0 HG22 ILE A 85 -0.734 -9.174 -2.422 1.00 11.10 H new ATOM 0 HG23 ILE A 85 -0.253 -9.904 -0.872 1.00 11.10 H new ATOM 0 HD11 ILE A 85 0.383 -6.445 1.718 1.00 12.41 H new ATOM 0 HD12 ILE A 85 -0.039 -5.822 0.105 1.00 12.41 H new ATOM 0 HD13 ILE A 85 -0.874 -7.254 0.752 1.00 12.41 H new ATOM 1212 N ARG A 86 2.945 -7.096 -3.533 1.00 51.44 N ATOM 1213 CA ARG A 86 3.882 -6.098 -4.040 1.00 41.34 C ATOM 1214 C ARG A 86 3.077 -4.823 -4.227 1.00 1.34 C ATOM 1215 O ARG A 86 2.067 -4.829 -4.934 1.00 14.22 O ATOM 1216 CB ARG A 86 4.538 -6.565 -5.353 1.00 40.30 C ATOM 1217 CG ARG A 86 5.251 -7.928 -5.249 1.00 41.44 C ATOM 1218 CD ARG A 86 6.783 -7.871 -5.337 1.00 1.21 C ATOM 1219 NE ARG A 86 7.242 -7.615 -6.712 1.00 33.23 N ATOM 1220 CZ ARG A 86 7.282 -8.504 -7.716 1.00 43.14 C ATOM 1221 NH1 ARG A 86 7.025 -9.795 -7.509 1.00 4.51 N ATOM 1222 NH2 ARG A 86 7.580 -8.097 -8.939 1.00 20.43 N ATOM 0 H ARG A 86 2.136 -7.227 -4.140 1.00 51.44 H new ATOM 0 HA ARG A 86 4.706 -5.935 -3.346 1.00 41.34 H new ATOM 0 HB2 ARG A 86 3.773 -6.625 -6.128 1.00 40.30 H new ATOM 0 HB3 ARG A 86 5.259 -5.813 -5.674 1.00 40.30 H new ATOM 0 HG2 ARG A 86 4.974 -8.394 -4.303 1.00 41.44 H new ATOM 0 HG3 ARG A 86 4.881 -8.576 -6.044 1.00 41.44 H new ATOM 0 HD2 ARG A 86 7.156 -7.088 -4.677 1.00 1.21 H new ATOM 0 HD3 ARG A 86 7.203 -8.813 -4.983 1.00 1.21 H new ATOM 0 HE ARG A 86 7.561 -6.669 -6.922 1.00 33.23 H new ATOM 0 HH11 ARG A 86 6.792 -10.125 -6.572 1.00 4.51 H new ATOM 0 HH12 ARG A 86 7.061 -10.453 -8.287 1.00 4.51 H new ATOM 0 HH21 ARG A 86 7.778 -7.112 -9.115 1.00 20.43 H new ATOM 0 HH22 ARG A 86 7.612 -8.768 -9.706 1.00 20.43 H new ATOM 1233 N VAL A 87 3.451 -3.762 -3.523 1.00 0.23 N ATOM 1234 CA VAL A 87 2.822 -2.457 -3.678 1.00 35.01 C ATOM 1235 C VAL A 87 3.318 -1.806 -4.981 1.00 53.44 C ATOM 1236 O VAL A 87 4.339 -2.215 -5.550 1.00 34.22 O ATOM 1237 CB VAL A 87 3.078 -1.629 -2.396 1.00 12.25 C ATOM 1238 CG1 VAL A 87 4.398 -0.863 -2.340 1.00 42.50 C ATOM 1239 CG2 VAL A 87 1.959 -0.614 -2.155 1.00 11.55 C ATOM 0 H VAL A 87 4.198 -3.782 -2.829 1.00 0.23 H new ATOM 0 HA VAL A 87 1.739 -2.531 -3.782 1.00 35.01 H new ATOM 0 HB VAL A 87 3.118 -2.397 -1.623 1.00 12.25 H new ATOM 0 HG11 VAL A 87 4.465 -0.321 -1.396 1.00 42.50 H new ATOM 0 HG12 VAL A 87 5.229 -1.564 -2.415 1.00 42.50 H new ATOM 0 HG13 VAL A 87 4.444 -0.156 -3.168 1.00 42.50 H new ATOM 0 HG21 VAL A 87 2.170 -0.049 -1.247 1.00 11.55 H new ATOM 0 HG22 VAL A 87 1.899 0.070 -3.002 1.00 11.55 H new ATOM 0 HG23 VAL A 87 1.010 -1.138 -2.044 1.00 11.55 H new ATOM 1249 N LYS A 88 2.618 -0.786 -5.466 1.00 71.12 N ATOM 1250 CA LYS A 88 3.069 0.153 -6.490 1.00 14.12 C ATOM 1251 C LYS A 88 2.282 1.439 -6.306 1.00 54.51 C ATOM 1252 O LYS A 88 1.236 1.423 -5.663 1.00 40.32 O ATOM 1253 CB LYS A 88 2.857 -0.401 -7.911 1.00 24.32 C ATOM 1254 CG LYS A 88 1.438 -0.957 -8.140 1.00 73.35 C ATOM 1255 CD LYS A 88 1.179 -1.442 -9.574 1.00 2.32 C ATOM 1256 CE LYS A 88 0.634 -0.372 -10.532 1.00 74.31 C ATOM 1257 NZ LYS A 88 1.612 0.675 -10.883 1.00 14.43 N ATOM 0 H LYS A 88 1.674 -0.581 -5.140 1.00 71.12 H new ATOM 0 HA LYS A 88 4.139 0.326 -6.378 1.00 14.12 H new ATOM 0 HB2 LYS A 88 3.052 0.390 -8.635 1.00 24.32 H new ATOM 0 HB3 LYS A 88 3.584 -1.191 -8.098 1.00 24.32 H new ATOM 0 HG2 LYS A 88 1.268 -1.785 -7.452 1.00 73.35 H new ATOM 0 HG3 LYS A 88 0.712 -0.183 -7.893 1.00 73.35 H new ATOM 0 HD2 LYS A 88 2.110 -1.834 -9.983 1.00 2.32 H new ATOM 0 HD3 LYS A 88 0.472 -2.271 -9.539 1.00 2.32 H new ATOM 0 HE2 LYS A 88 0.294 -0.858 -11.447 1.00 74.31 H new ATOM 0 HE3 LYS A 88 -0.238 0.098 -10.077 1.00 74.31 H new ATOM 0 HZ1 LYS A 88 1.379 1.068 -11.817 1.00 14.43 H new ATOM 0 HZ2 LYS A 88 1.580 1.432 -10.171 1.00 14.43 H new ATOM 0 HZ3 LYS A 88 2.567 0.264 -10.909 1.00 14.43 H new ATOM 1267 N VAL A 89 2.753 2.524 -6.905 1.00 33.21 N ATOM 1268 CA VAL A 89 1.979 3.737 -7.083 1.00 1.32 C ATOM 1269 C VAL A 89 0.884 3.401 -8.103 1.00 3.13 C ATOM 1270 O VAL A 89 1.031 2.453 -8.882 1.00 54.21 O ATOM 1271 CB VAL A 89 2.928 4.869 -7.529 1.00 2.11 C ATOM 1272 CG1 VAL A 89 2.236 6.230 -7.579 1.00 13.13 C ATOM 1273 CG2 VAL A 89 4.136 4.994 -6.580 1.00 53.50 C ATOM 0 H VAL A 89 3.698 2.584 -7.285 1.00 33.21 H new ATOM 0 HA VAL A 89 1.501 4.091 -6.170 1.00 1.32 H new ATOM 0 HB VAL A 89 3.255 4.595 -8.532 1.00 2.11 H new ATOM 0 HG11 VAL A 89 2.950 6.989 -7.899 1.00 13.13 H new ATOM 0 HG12 VAL A 89 1.407 6.191 -8.286 1.00 13.13 H new ATOM 0 HG13 VAL A 89 1.857 6.482 -6.589 1.00 13.13 H new ATOM 0 HG21 VAL A 89 4.785 5.800 -6.922 1.00 53.50 H new ATOM 0 HG22 VAL A 89 3.785 5.213 -5.572 1.00 53.50 H new ATOM 0 HG23 VAL A 89 4.693 4.057 -6.575 1.00 53.50 H new ATOM 1283 N ASP A 90 -0.214 4.139 -8.063 1.00 34.20 N ATOM 1284 CA ASP A 90 -1.330 4.018 -9.001 1.00 74.31 C ATOM 1285 C ASP A 90 -0.990 4.729 -10.312 1.00 74.04 C ATOM 1286 O ASP A 90 -1.079 5.975 -10.381 1.00 0.54 O ATOM 1287 CB ASP A 90 -2.636 4.530 -8.359 1.00 3.34 C ATOM 1288 CG ASP A 90 -3.873 4.205 -9.206 1.00 71.21 C ATOM 1289 OD1 ASP A 90 -3.758 3.715 -10.355 1.00 13.30 O ATOM 1290 OD2 ASP A 90 -5.005 4.393 -8.705 1.00 11.33 O ATOM 0 H ASP A 90 -0.362 4.861 -7.358 1.00 34.20 H new ATOM 0 HA ASP A 90 -1.496 2.968 -9.240 1.00 74.31 H new ATOM 0 HB2 ASP A 90 -2.750 4.086 -7.370 1.00 3.34 H new ATOM 0 HB3 ASP A 90 -2.569 5.609 -8.218 1.00 3.34 H new