USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=17 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 Single : A 14 SER OG : rot 34:sc= 0.0869 USER MOD Single : A 16 ASN : amide:sc= -0.371 X(o=-0.37,f=-0.0045) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0957 USER MOD Single : A 26 SER OG : rot -157:sc= 0.74 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.76 K(o=-0.76,f=-0.23) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.955 X(o=-0.96,f=-0.83) USER MOD Single : A 36 MET CE :methyl -163:sc= 0 (180deg=-0.247) USER MOD Single : A 43 CYS SG : rot -31:sc= 0.795 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 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl 172:sc= -1.23 (180deg=-1.32) USER MOD Single : A 64 THR OG1 : rot 93:sc= 1.26 USER MOD Single : A 65 TYR OH : rot 180:sc= -0.123 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 ASN : amide:sc= 0.479 K(o=0.48,f=-3.2!) USER MOD Single : A 73 THR OG1 : rot 66:sc= 1.26 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 SER OG : rot -97:sc= 1.34 USER MOD Single : A 78 HIS : no HD1:sc= -0.272 X(o=-0.27,f=0) USER MOD Single : A 82 THR OG1 : rot -140:sc= -0.965 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.164) USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 14 -5.473 11.770 -6.544 1.00 63.43 N ATOM 180 CA SER A 14 -4.364 12.578 -6.075 1.00 52.40 C ATOM 181 C SER A 14 -3.135 11.673 -6.007 1.00 11.42 C ATOM 182 O SER A 14 -3.227 10.450 -6.118 1.00 35.21 O ATOM 183 CB SER A 14 -4.643 13.210 -4.695 1.00 74.21 C ATOM 184 OG SER A 14 -5.907 13.844 -4.598 1.00 32.01 O ATOM 0 HA SER A 14 -4.206 13.407 -6.764 1.00 52.40 H new ATOM 0 HB2 SER A 14 -4.577 12.435 -3.931 1.00 74.21 H new ATOM 0 HB3 SER A 14 -3.864 13.940 -4.477 1.00 74.21 H new ATOM 0 HG SER A 14 -6.559 13.359 -5.146 1.00 32.01 H new ATOM 189 N GLU A 15 -1.986 12.290 -5.768 1.00 75.45 N ATOM 190 CA GLU A 15 -0.655 11.710 -5.675 1.00 72.13 C ATOM 191 C GLU A 15 -0.436 10.893 -4.383 1.00 41.11 C ATOM 192 O GLU A 15 0.691 10.794 -3.894 1.00 35.21 O ATOM 193 CB GLU A 15 0.340 12.876 -5.855 1.00 15.12 C ATOM 194 CG GLU A 15 0.314 13.885 -4.688 1.00 75.03 C ATOM 195 CD GLU A 15 0.753 15.316 -5.031 1.00 1.54 C ATOM 196 OE1 GLU A 15 1.449 15.543 -6.052 1.00 44.31 O ATOM 197 OE2 GLU A 15 0.380 16.240 -4.264 1.00 14.14 O ATOM 0 H GLU A 15 -1.961 13.299 -5.621 1.00 75.45 H new ATOM 0 HA GLU A 15 -0.502 10.966 -6.456 1.00 72.13 H new ATOM 0 HB2 GLU A 15 1.348 12.473 -5.955 1.00 15.12 H new ATOM 0 HB3 GLU A 15 0.112 13.399 -6.784 1.00 15.12 H new ATOM 0 HG2 GLU A 15 -0.699 13.922 -4.287 1.00 75.03 H new ATOM 0 HG3 GLU A 15 0.958 13.509 -3.893 1.00 75.03 H new ATOM 202 N ASN A 16 -1.491 10.347 -3.766 1.00 35.01 N ATOM 203 CA ASN A 16 -1.446 9.593 -2.504 1.00 75.23 C ATOM 204 C ASN A 16 -2.239 8.283 -2.693 1.00 1.53 C ATOM 205 O ASN A 16 -2.924 7.803 -1.785 1.00 71.25 O ATOM 206 CB ASN A 16 -1.914 10.445 -1.289 1.00 72.15 C ATOM 207 CG ASN A 16 -1.711 11.953 -1.404 1.00 63.45 C ATOM 208 OD1 ASN A 16 -2.652 12.718 -1.238 1.00 54.52 O ATOM 209 ND2 ASN A 16 -0.505 12.418 -1.692 1.00 3.13 N ATOM 0 H ASN A 16 -2.435 10.420 -4.145 1.00 35.01 H new ATOM 0 HA ASN A 16 -0.415 9.335 -2.260 1.00 75.23 H new ATOM 0 HB2 ASN A 16 -2.974 10.254 -1.125 1.00 72.15 H new ATOM 0 HB3 ASN A 16 -1.386 10.095 -0.402 1.00 72.15 H new ATOM 0 HD21 ASN A 16 -0.353 13.423 -1.778 1.00 3.13 H new ATOM 0 HD22 ASN A 16 0.272 11.771 -1.828 1.00 3.13 H new ATOM 215 N ARG A 17 -2.164 7.699 -3.895 1.00 31.13 N ATOM 216 CA ARG A 17 -2.896 6.499 -4.312 1.00 12.10 C ATOM 217 C ARG A 17 -1.883 5.388 -4.594 1.00 41.34 C ATOM 218 O ARG A 17 -0.958 5.585 -5.383 1.00 72.23 O ATOM 219 CB ARG A 17 -3.804 6.812 -5.522 1.00 73.21 C ATOM 220 CG ARG A 17 -4.976 5.834 -5.649 1.00 51.11 C ATOM 221 CD ARG A 17 -5.452 5.665 -7.090 1.00 41.31 C ATOM 222 NE ARG A 17 -6.909 5.462 -7.151 1.00 53.13 N ATOM 223 CZ ARG A 17 -7.719 5.901 -8.122 1.00 23.33 C ATOM 224 NH1 ARG A 17 -7.267 6.635 -9.135 1.00 13.15 N ATOM 225 NH2 ARG A 17 -9.011 5.621 -8.061 1.00 44.30 N ATOM 0 H ARG A 17 -1.565 8.066 -4.635 1.00 31.13 H new ATOM 0 HA ARG A 17 -3.562 6.157 -3.519 1.00 12.10 H new ATOM 0 HB2 ARG A 17 -4.191 7.827 -5.428 1.00 73.21 H new ATOM 0 HB3 ARG A 17 -3.209 6.781 -6.435 1.00 73.21 H new ATOM 0 HG2 ARG A 17 -4.678 4.863 -5.254 1.00 51.11 H new ATOM 0 HG3 ARG A 17 -5.806 6.187 -5.036 1.00 51.11 H new ATOM 0 HD2 ARG A 17 -5.181 6.547 -7.671 1.00 41.31 H new ATOM 0 HD3 ARG A 17 -4.945 4.815 -7.546 1.00 41.31 H new ATOM 0 HE ARG A 17 -7.339 4.941 -6.386 1.00 53.13 H new ATOM 0 HH11 ARG A 17 -6.278 6.878 -9.187 1.00 13.15 H new ATOM 0 HH12 ARG A 17 -7.910 6.955 -9.860 1.00 13.15 H new ATOM 0 HH21 ARG A 17 -9.379 5.077 -7.281 1.00 44.30 H new ATOM 0 HH22 ARG A 17 -9.639 5.950 -8.794 1.00 44.30 H new ATOM 236 N VAL A 18 -2.040 4.245 -3.934 1.00 2.11 N ATOM 237 CA VAL A 18 -1.234 3.042 -4.088 1.00 40.55 C ATOM 238 C VAL A 18 -2.106 1.886 -4.590 1.00 3.54 C ATOM 239 O VAL A 18 -3.337 1.939 -4.584 1.00 15.10 O ATOM 240 CB VAL A 18 -0.461 2.719 -2.775 1.00 74.05 C ATOM 241 CG1 VAL A 18 0.960 3.291 -2.844 1.00 2.14 C ATOM 242 CG2 VAL A 18 -1.103 3.283 -1.489 1.00 21.02 C ATOM 0 H VAL A 18 -2.776 4.128 -3.238 1.00 2.11 H new ATOM 0 HA VAL A 18 -0.469 3.208 -4.847 1.00 40.55 H new ATOM 0 HB VAL A 18 -0.478 1.631 -2.712 1.00 74.05 H new ATOM 0 HG11 VAL A 18 1.491 3.059 -1.921 1.00 2.14 H new ATOM 0 HG12 VAL A 18 1.490 2.849 -3.688 1.00 2.14 H new ATOM 0 HG13 VAL A 18 0.911 4.372 -2.973 1.00 2.14 H new ATOM 0 HG21 VAL A 18 -0.495 3.007 -0.628 1.00 21.02 H new ATOM 0 HG22 VAL A 18 -1.163 4.369 -1.558 1.00 21.02 H new ATOM 0 HG23 VAL A 18 -2.105 2.871 -1.372 1.00 21.02 H new ATOM 252 N VAL A 19 -1.458 0.823 -5.039 1.00 14.54 N ATOM 253 CA VAL A 19 -2.054 -0.362 -5.617 1.00 71.31 C ATOM 254 C VAL A 19 -1.310 -1.559 -5.019 1.00 14.54 C ATOM 255 O VAL A 19 -0.088 -1.508 -4.853 1.00 12.51 O ATOM 256 CB VAL A 19 -1.925 -0.252 -7.154 1.00 41.11 C ATOM 257 CG1 VAL A 19 -2.215 -1.584 -7.842 1.00 11.23 C ATOM 258 CG2 VAL A 19 -2.878 0.783 -7.765 1.00 31.32 C ATOM 0 H VAL A 19 -0.440 0.765 -5.006 1.00 14.54 H new ATOM 0 HA VAL A 19 -3.115 -0.479 -5.397 1.00 71.31 H new ATOM 0 HB VAL A 19 -0.893 0.058 -7.321 1.00 41.11 H new ATOM 0 HG11 VAL A 19 -2.114 -1.466 -8.921 1.00 11.23 H new ATOM 0 HG12 VAL A 19 -1.508 -2.336 -7.492 1.00 11.23 H new ATOM 0 HG13 VAL A 19 -3.230 -1.902 -7.605 1.00 11.23 H new ATOM 0 HG21 VAL A 19 -2.739 0.812 -8.846 1.00 31.32 H new ATOM 0 HG22 VAL A 19 -3.908 0.507 -7.539 1.00 31.32 H new ATOM 0 HG23 VAL A 19 -2.665 1.766 -7.345 1.00 31.32 H new ATOM 268 N VAL A 20 -2.035 -2.637 -4.713 1.00 33.03 N ATOM 269 CA VAL A 20 -1.487 -3.899 -4.238 1.00 53.41 C ATOM 270 C VAL A 20 -1.731 -4.950 -5.322 1.00 74.24 C ATOM 271 O VAL A 20 -2.676 -4.844 -6.113 1.00 55.23 O ATOM 272 CB VAL A 20 -2.111 -4.257 -2.874 1.00 43.53 C ATOM 273 CG1 VAL A 20 -1.530 -5.556 -2.293 1.00 75.43 C ATOM 274 CG2 VAL A 20 -1.846 -3.140 -1.857 1.00 75.21 C ATOM 0 H VAL A 20 -3.052 -2.651 -4.793 1.00 33.03 H new ATOM 0 HA VAL A 20 -0.412 -3.839 -4.066 1.00 53.41 H new ATOM 0 HB VAL A 20 -3.179 -4.386 -3.049 1.00 43.53 H new ATOM 0 HG11 VAL A 20 -2.000 -5.767 -1.332 1.00 75.43 H new ATOM 0 HG12 VAL A 20 -1.723 -6.380 -2.980 1.00 75.43 H new ATOM 0 HG13 VAL A 20 -0.455 -5.443 -2.154 1.00 75.43 H new ATOM 0 HG21 VAL A 20 -2.292 -3.407 -0.899 1.00 75.21 H new ATOM 0 HG22 VAL A 20 -0.771 -3.009 -1.733 1.00 75.21 H new ATOM 0 HG23 VAL A 20 -2.286 -2.209 -2.216 1.00 75.21 H new ATOM 284 N SER A 21 -0.873 -5.969 -5.389 1.00 32.01 N ATOM 285 CA SER A 21 -0.932 -7.021 -6.390 1.00 20.01 C ATOM 286 C SER A 21 -0.462 -8.313 -5.729 1.00 54.15 C ATOM 287 O SER A 21 0.138 -8.267 -4.655 1.00 41.25 O ATOM 288 CB SER A 21 -0.088 -6.623 -7.615 1.00 2.31 C ATOM 289 OG SER A 21 0.969 -5.731 -7.293 1.00 72.14 O ATOM 0 H SER A 21 -0.102 -6.083 -4.731 1.00 32.01 H new ATOM 0 HA SER A 21 -1.946 -7.174 -6.759 1.00 20.01 H new ATOM 0 HB2 SER A 21 0.328 -7.522 -8.070 1.00 2.31 H new ATOM 0 HB3 SER A 21 -0.734 -6.158 -8.360 1.00 2.31 H new ATOM 0 HG SER A 21 1.472 -5.513 -8.105 1.00 72.14 H new ATOM 294 N GLY A 22 -0.728 -9.463 -6.348 1.00 53.24 N ATOM 295 CA GLY A 22 -0.445 -10.761 -5.751 1.00 60.24 C ATOM 296 C GLY A 22 -1.451 -11.154 -4.663 1.00 41.11 C ATOM 297 O GLY A 22 -1.172 -12.080 -3.905 1.00 4.23 O ATOM 0 H GLY A 22 -1.146 -9.517 -7.277 1.00 53.24 H new ATOM 0 HA2 GLY A 22 -0.447 -11.522 -6.532 1.00 60.24 H new ATOM 0 HA3 GLY A 22 0.557 -10.747 -5.323 1.00 60.24 H new ATOM 301 N LEU A 23 -2.606 -10.483 -4.551 1.00 53.12 N ATOM 302 CA LEU A 23 -3.478 -10.612 -3.378 1.00 33.31 C ATOM 303 C LEU A 23 -4.034 -12.041 -3.261 1.00 51.13 C ATOM 304 O LEU A 23 -4.305 -12.646 -4.307 1.00 30.20 O ATOM 305 CB LEU A 23 -4.606 -9.559 -3.458 1.00 12.51 C ATOM 306 CG LEU A 23 -4.386 -8.385 -2.475 1.00 62.35 C ATOM 307 CD1 LEU A 23 -4.754 -7.049 -3.120 1.00 34.43 C ATOM 308 CD2 LEU A 23 -5.175 -8.551 -1.170 1.00 65.05 C ATOM 0 H LEU A 23 -2.958 -9.843 -5.263 1.00 53.12 H new ATOM 0 HA LEU A 23 -2.898 -10.426 -2.474 1.00 33.31 H new ATOM 0 HB2 LEU A 23 -4.666 -9.172 -4.475 1.00 12.51 H new ATOM 0 HB3 LEU A 23 -5.562 -10.037 -3.242 1.00 12.51 H new ATOM 0 HG LEU A 23 -3.324 -8.393 -2.230 1.00 62.35 H new ATOM 0 HD11 LEU A 23 -4.589 -6.242 -2.406 1.00 34.43 H new ATOM 0 HD12 LEU A 23 -4.132 -6.887 -4.000 1.00 34.43 H new ATOM 0 HD13 LEU A 23 -5.803 -7.064 -3.415 1.00 34.43 H new ATOM 0 HD21 LEU A 23 -4.983 -7.699 -0.518 1.00 65.05 H new ATOM 0 HD22 LEU A 23 -6.241 -8.604 -1.393 1.00 65.05 H new ATOM 0 HD23 LEU A 23 -4.863 -9.468 -0.670 1.00 65.05 H new ATOM 319 N PRO A 24 -4.226 -12.577 -2.036 1.00 12.23 N ATOM 320 CA PRO A 24 -4.844 -13.884 -1.825 1.00 5.13 C ATOM 321 C PRO A 24 -6.306 -13.877 -2.299 1.00 73.22 C ATOM 322 O PRO A 24 -6.856 -12.808 -2.571 1.00 72.01 O ATOM 323 CB PRO A 24 -4.738 -14.153 -0.315 1.00 32.01 C ATOM 324 CG PRO A 24 -4.667 -12.767 0.310 1.00 44.12 C ATOM 325 CD PRO A 24 -3.950 -11.940 -0.752 1.00 43.35 C ATOM 0 HA PRO A 24 -4.347 -14.667 -2.398 1.00 5.13 H new ATOM 0 HB2 PRO A 24 -5.600 -14.711 0.051 1.00 32.01 H new ATOM 0 HB3 PRO A 24 -3.853 -14.742 -0.077 1.00 32.01 H new ATOM 0 HG2 PRO A 24 -5.660 -12.372 0.526 1.00 44.12 H new ATOM 0 HG3 PRO A 24 -4.117 -12.778 1.251 1.00 44.12 H new ATOM 0 HD2 PRO A 24 -4.306 -10.910 -0.746 1.00 43.35 H new ATOM 0 HD3 PRO A 24 -2.878 -11.907 -0.559 1.00 43.35 H new ATOM 330 N PRO A 25 -6.970 -15.045 -2.374 1.00 72.14 N ATOM 331 CA PRO A 25 -8.377 -15.104 -2.740 1.00 32.41 C ATOM 332 C PRO A 25 -9.304 -14.496 -1.674 1.00 21.31 C ATOM 333 O PRO A 25 -10.485 -14.288 -1.957 1.00 54.22 O ATOM 334 CB PRO A 25 -8.667 -16.590 -2.983 1.00 1.42 C ATOM 335 CG PRO A 25 -7.652 -17.315 -2.101 1.00 5.54 C ATOM 336 CD PRO A 25 -6.443 -16.382 -2.116 1.00 52.51 C ATOM 0 HA PRO A 25 -8.575 -14.502 -3.627 1.00 32.41 H new ATOM 0 HB2 PRO A 25 -9.690 -16.847 -2.708 1.00 1.42 H new ATOM 0 HB3 PRO A 25 -8.543 -16.854 -4.033 1.00 1.42 H new ATOM 0 HG2 PRO A 25 -8.032 -17.465 -1.090 1.00 5.54 H new ATOM 0 HG3 PRO A 25 -7.405 -18.300 -2.498 1.00 5.54 H new ATOM 0 HD2 PRO A 25 -5.912 -16.415 -1.164 1.00 52.51 H new ATOM 0 HD3 PRO A 25 -5.732 -16.677 -2.888 1.00 52.51 H new ATOM 341 N SER A 26 -8.818 -14.249 -0.455 1.00 64.01 N ATOM 342 CA SER A 26 -9.659 -14.173 0.734 1.00 31.04 C ATOM 343 C SER A 26 -9.296 -13.035 1.696 1.00 51.55 C ATOM 344 O SER A 26 -9.701 -13.046 2.860 1.00 23.43 O ATOM 345 CB SER A 26 -9.643 -15.557 1.387 1.00 43.23 C ATOM 346 OG SER A 26 -8.364 -16.171 1.329 1.00 50.22 O ATOM 0 H SER A 26 -7.827 -14.096 -0.268 1.00 64.01 H new ATOM 0 HA SER A 26 -10.675 -13.909 0.440 1.00 31.04 H new ATOM 0 HB2 SER A 26 -9.953 -15.467 2.428 1.00 43.23 H new ATOM 0 HB3 SER A 26 -10.373 -16.197 0.891 1.00 43.23 H new ATOM 0 HG SER A 26 -8.464 -17.143 1.403 1.00 50.22 H new ATOM 351 N GLY A 27 -8.540 -12.039 1.228 1.00 62.14 N ATOM 352 CA GLY A 27 -8.277 -10.810 1.964 1.00 10.20 C ATOM 353 C GLY A 27 -9.050 -9.685 1.312 1.00 11.34 C ATOM 354 O GLY A 27 -8.577 -9.144 0.315 1.00 41.21 O ATOM 0 H GLY A 27 -8.089 -12.069 0.314 1.00 62.14 H new ATOM 0 HA2 GLY A 27 -8.577 -10.921 3.006 1.00 10.20 H new ATOM 0 HA3 GLY A 27 -7.210 -10.588 1.961 1.00 10.20 H new ATOM 358 N SER A 28 -10.219 -9.344 1.846 1.00 14.53 N ATOM 359 CA SER A 28 -10.972 -8.180 1.418 1.00 41.24 C ATOM 360 C SER A 28 -10.319 -6.886 1.931 1.00 45.45 C ATOM 361 O SER A 28 -9.310 -6.904 2.638 1.00 24.22 O ATOM 362 CB SER A 28 -12.430 -8.279 1.887 1.00 1.13 C ATOM 363 OG SER A 28 -12.901 -9.612 1.957 1.00 12.51 O ATOM 0 H SER A 28 -10.669 -9.874 2.592 1.00 14.53 H new ATOM 0 HA SER A 28 -10.965 -8.151 0.328 1.00 41.24 H new ATOM 0 HB2 SER A 28 -12.522 -7.815 2.869 1.00 1.13 H new ATOM 0 HB3 SER A 28 -13.064 -7.711 1.206 1.00 1.13 H new ATOM 0 HG SER A 28 -13.832 -9.614 2.262 1.00 12.51 H new ATOM 368 N TRP A 29 -10.898 -5.730 1.598 1.00 24.30 N ATOM 369 CA TRP A 29 -10.309 -4.435 1.922 1.00 12.44 C ATOM 370 C TRP A 29 -10.153 -4.174 3.414 1.00 50.53 C ATOM 371 O TRP A 29 -9.275 -3.399 3.798 1.00 24.10 O ATOM 372 CB TRP A 29 -11.152 -3.324 1.311 1.00 11.23 C ATOM 373 CG TRP A 29 -12.602 -3.265 1.678 1.00 32.11 C ATOM 374 CD1 TRP A 29 -13.620 -3.638 0.869 1.00 64.34 C ATOM 375 CD2 TRP A 29 -13.226 -2.738 2.892 1.00 41.55 C ATOM 376 NE1 TRP A 29 -14.820 -3.406 1.503 1.00 3.13 N ATOM 377 CE2 TRP A 29 -14.640 -2.854 2.752 1.00 73.41 C ATOM 378 CE3 TRP A 29 -12.751 -2.158 4.092 1.00 22.01 C ATOM 379 CZ2 TRP A 29 -15.531 -2.425 3.746 1.00 12.42 C ATOM 380 CZ3 TRP A 29 -13.637 -1.754 5.108 1.00 72.24 C ATOM 381 CH2 TRP A 29 -15.024 -1.878 4.936 1.00 34.44 C ATOM 0 H TRP A 29 -11.785 -5.668 1.098 1.00 24.30 H new ATOM 0 HA TRP A 29 -9.303 -4.451 1.503 1.00 12.44 H new ATOM 0 HB2 TRP A 29 -10.699 -2.371 1.584 1.00 11.23 H new ATOM 0 HB3 TRP A 29 -11.084 -3.410 0.227 1.00 11.23 H new ATOM 0 HD1 TRP A 29 -13.509 -4.054 -0.122 1.00 64.34 H new ATOM 0 HE1 TRP A 29 -15.732 -3.617 1.097 1.00 3.13 H new ATOM 0 HE3 TRP A 29 -11.689 -2.023 4.231 1.00 22.01 H new ATOM 0 HZ2 TRP A 29 -16.597 -2.514 3.598 1.00 12.42 H new ATOM 0 HZ3 TRP A 29 -13.246 -1.345 6.028 1.00 72.24 H new ATOM 0 HH2 TRP A 29 -15.698 -1.554 5.715 1.00 34.44 H new ATOM 391 N GLN A 30 -11.007 -4.771 4.250 1.00 51.43 N ATOM 392 CA GLN A 30 -10.943 -4.553 5.682 1.00 44.23 C ATOM 393 C GLN A 30 -9.598 -5.088 6.161 1.00 50.22 C ATOM 394 O GLN A 30 -8.854 -4.360 6.823 1.00 25.21 O ATOM 395 CB GLN A 30 -12.169 -5.193 6.361 1.00 32.11 C ATOM 396 CG GLN A 30 -12.372 -4.767 7.819 1.00 53.23 C ATOM 397 CD GLN A 30 -11.607 -5.644 8.806 1.00 50.52 C ATOM 398 OE1 GLN A 30 -12.134 -6.583 9.394 1.00 30.23 O ATOM 399 NE2 GLN A 30 -10.337 -5.371 9.015 1.00 25.13 N ATOM 0 H GLN A 30 -11.747 -5.407 3.952 1.00 51.43 H new ATOM 0 HA GLN A 30 -10.992 -3.498 5.950 1.00 44.23 H new ATOM 0 HB2 GLN A 30 -13.062 -4.936 5.791 1.00 32.11 H new ATOM 0 HB3 GLN A 30 -12.067 -6.278 6.322 1.00 32.11 H new ATOM 0 HG2 GLN A 30 -12.053 -3.732 7.938 1.00 53.23 H new ATOM 0 HG3 GLN A 30 -13.435 -4.802 8.058 1.00 53.23 H new ATOM 0 HE21 GLN A 30 -9.896 -4.591 8.528 1.00 25.13 H new ATOM 0 HE22 GLN A 30 -9.793 -5.939 9.664 1.00 25.13 H new ATOM 406 N ASP A 31 -9.298 -6.333 5.800 1.00 73.03 N ATOM 407 CA ASP A 31 -8.045 -7.014 6.099 1.00 2.22 C ATOM 408 C ASP A 31 -6.875 -6.230 5.524 1.00 51.12 C ATOM 409 O ASP A 31 -5.920 -5.952 6.247 1.00 50.54 O ATOM 410 CB ASP A 31 -8.083 -8.442 5.543 1.00 51.55 C ATOM 411 CG ASP A 31 -8.680 -9.394 6.565 1.00 14.54 C ATOM 412 OD1 ASP A 31 -9.897 -9.284 6.860 1.00 21.41 O ATOM 413 OD2 ASP A 31 -7.918 -10.212 7.108 1.00 12.21 O ATOM 0 H ASP A 31 -9.947 -6.916 5.271 1.00 73.03 H new ATOM 0 HA ASP A 31 -7.913 -7.072 7.179 1.00 2.22 H new ATOM 0 HB2 ASP A 31 -8.673 -8.466 4.626 1.00 51.55 H new ATOM 0 HB3 ASP A 31 -7.075 -8.764 5.282 1.00 51.55 H new ATOM 417 N LEU A 32 -6.979 -5.813 4.254 1.00 22.23 N ATOM 418 CA LEU A 32 -5.966 -5.004 3.583 1.00 71.12 C ATOM 419 C LEU A 32 -5.568 -3.827 4.467 1.00 32.34 C ATOM 420 O LEU A 32 -4.392 -3.670 4.784 1.00 75.25 O ATOM 421 CB LEU A 32 -6.467 -4.508 2.213 1.00 73.31 C ATOM 422 CG LEU A 32 -5.413 -4.150 1.144 1.00 13.23 C ATOM 423 CD1 LEU A 32 -4.569 -2.944 1.548 1.00 12.31 C ATOM 424 CD2 LEU A 32 -4.463 -5.290 0.774 1.00 33.22 C ATOM 0 H LEU A 32 -7.780 -6.033 3.662 1.00 22.23 H new ATOM 0 HA LEU A 32 -5.089 -5.628 3.409 1.00 71.12 H new ATOM 0 HB2 LEU A 32 -7.117 -5.277 1.797 1.00 73.31 H new ATOM 0 HB3 LEU A 32 -7.084 -3.626 2.382 1.00 73.31 H new ATOM 0 HG LEU A 32 -6.016 -3.920 0.266 1.00 13.23 H new ATOM 0 HD11 LEU A 32 -3.842 -2.730 0.765 1.00 12.31 H new ATOM 0 HD12 LEU A 32 -5.216 -2.078 1.689 1.00 12.31 H new ATOM 0 HD13 LEU A 32 -4.046 -3.161 2.479 1.00 12.31 H new ATOM 0 HD21 LEU A 32 -3.759 -4.945 0.017 1.00 33.22 H new ATOM 0 HD22 LEU A 32 -3.915 -5.609 1.661 1.00 33.22 H new ATOM 0 HD23 LEU A 32 -5.037 -6.129 0.380 1.00 33.22 H new ATOM 435 N LYS A 33 -6.527 -2.976 4.849 1.00 33.12 N ATOM 436 CA LYS A 33 -6.215 -1.725 5.530 1.00 65.34 C ATOM 437 C LYS A 33 -5.683 -1.985 6.934 1.00 4.34 C ATOM 438 O LYS A 33 -4.756 -1.304 7.365 1.00 14.13 O ATOM 439 CB LYS A 33 -7.445 -0.808 5.551 1.00 24.23 C ATOM 440 CG LYS A 33 -6.998 0.661 5.475 1.00 4.11 C ATOM 441 CD LYS A 33 -8.185 1.631 5.353 1.00 10.10 C ATOM 442 CE LYS A 33 -8.209 2.651 6.499 1.00 63.35 C ATOM 443 NZ LYS A 33 -9.247 2.391 7.519 1.00 33.12 N ATOM 0 H LYS A 33 -7.523 -3.135 4.696 1.00 33.12 H new ATOM 0 HA LYS A 33 -5.427 -1.215 4.976 1.00 65.34 H new ATOM 0 HB2 LYS A 33 -8.100 -1.043 4.712 1.00 24.23 H new ATOM 0 HB3 LYS A 33 -8.021 -0.976 6.461 1.00 24.23 H new ATOM 0 HG2 LYS A 33 -6.421 0.908 6.366 1.00 4.11 H new ATOM 0 HG3 LYS A 33 -6.336 0.792 4.619 1.00 4.11 H new ATOM 0 HD2 LYS A 33 -8.128 2.157 4.400 1.00 10.10 H new ATOM 0 HD3 LYS A 33 -9.117 1.066 5.350 1.00 10.10 H new ATOM 0 HE2 LYS A 33 -7.233 2.659 6.984 1.00 63.35 H new ATOM 0 HE3 LYS A 33 -8.366 3.646 6.082 1.00 63.35 H new ATOM 0 HZ1 LYS A 33 -9.199 3.122 8.258 1.00 33.12 H new ATOM 0 HZ2 LYS A 33 -10.186 2.412 7.072 1.00 33.12 H new ATOM 0 HZ3 LYS A 33 -9.088 1.456 7.946 1.00 33.12 H new ATOM 453 N ASP A 34 -6.230 -2.984 7.634 1.00 73.12 N ATOM 454 CA ASP A 34 -5.764 -3.390 8.963 1.00 53.32 C ATOM 455 C ASP A 34 -4.347 -3.959 8.958 1.00 24.02 C ATOM 456 O ASP A 34 -3.787 -4.158 10.041 1.00 64.44 O ATOM 457 CB ASP A 34 -6.739 -4.385 9.614 1.00 64.14 C ATOM 458 CG ASP A 34 -7.499 -3.791 10.796 1.00 43.42 C ATOM 459 OD1 ASP A 34 -6.994 -3.787 11.945 1.00 63.24 O ATOM 460 OD2 ASP A 34 -8.676 -3.408 10.628 1.00 24.22 O ATOM 0 H ASP A 34 -7.015 -3.538 7.291 1.00 73.12 H new ATOM 0 HA ASP A 34 -5.735 -2.479 9.560 1.00 53.32 H new ATOM 0 HB2 ASP A 34 -7.453 -4.727 8.865 1.00 64.14 H new ATOM 0 HB3 ASP A 34 -6.184 -5.261 9.950 1.00 64.14 H new ATOM 464 N HIS A 35 -3.751 -4.177 7.782 1.00 20.24 N ATOM 465 CA HIS A 35 -2.374 -4.605 7.634 1.00 63.41 C ATOM 466 C HIS A 35 -1.506 -3.519 7.005 1.00 32.03 C ATOM 467 O HIS A 35 -0.463 -3.162 7.555 1.00 4.52 O ATOM 468 CB HIS A 35 -2.331 -5.934 6.856 1.00 75.14 C ATOM 469 CG HIS A 35 -1.243 -6.881 7.305 1.00 4.21 C ATOM 470 ND1 HIS A 35 -0.659 -6.937 8.553 1.00 14.24 N ATOM 471 CD2 HIS A 35 -0.749 -7.925 6.574 1.00 15.32 C ATOM 472 CE1 HIS A 35 0.169 -7.993 8.562 1.00 55.15 C ATOM 473 NE2 HIS A 35 0.159 -8.632 7.374 1.00 34.24 N ATOM 0 H HIS A 35 -4.232 -4.055 6.891 1.00 20.24 H new ATOM 0 HA HIS A 35 -1.946 -4.780 8.621 1.00 63.41 H new ATOM 0 HB2 HIS A 35 -3.295 -6.432 6.957 1.00 75.14 H new ATOM 0 HB3 HIS A 35 -2.194 -5.717 5.797 1.00 75.14 H new ATOM 0 HD2 HIS A 35 -1.013 -8.164 5.554 1.00 15.32 H new ATOM 0 HE1 HIS A 35 0.766 -8.293 9.411 1.00 55.15 H new ATOM 0 HE2 HIS A 35 0.699 -9.457 7.113 1.00 34.24 H new ATOM 480 N MET A 36 -1.948 -2.931 5.892 1.00 14.33 N ATOM 481 CA MET A 36 -1.246 -1.896 5.136 1.00 4.11 C ATOM 482 C MET A 36 -1.199 -0.547 5.869 1.00 52.44 C ATOM 483 O MET A 36 -0.998 0.479 5.221 1.00 42.25 O ATOM 484 CB MET A 36 -1.930 -1.791 3.766 1.00 64.32 C ATOM 485 CG MET A 36 -1.180 -0.913 2.762 1.00 1.20 C ATOM 486 SD MET A 36 -0.962 -1.626 1.116 1.00 40.14 S ATOM 487 CE MET A 36 -0.037 -0.278 0.340 1.00 0.33 C ATOM 0 H MET A 36 -2.846 -3.176 5.475 1.00 14.33 H new ATOM 0 HA MET A 36 -0.199 -2.175 5.017 1.00 4.11 H new ATOM 0 HB2 MET A 36 -2.039 -2.792 3.348 1.00 64.32 H new ATOM 0 HB3 MET A 36 -2.935 -1.392 3.903 1.00 64.32 H new ATOM 0 HG2 MET A 36 -1.714 0.032 2.662 1.00 1.20 H new ATOM 0 HG3 MET A 36 -0.197 -0.681 3.172 1.00 1.20 H new ATOM 0 HE1 MET A 36 -0.070 -0.391 -0.744 1.00 0.33 H new ATOM 0 HE2 MET A 36 -0.483 0.677 0.619 1.00 0.33 H new ATOM 0 HE3 MET A 36 0.999 -0.307 0.677 1.00 0.33 H new ATOM 495 N ARG A 37 -1.285 -0.494 7.196 1.00 31.44 N ATOM 496 CA ARG A 37 -0.973 0.726 7.937 1.00 33.44 C ATOM 497 C ARG A 37 0.472 0.775 8.442 1.00 3.14 C ATOM 498 O ARG A 37 0.880 1.816 8.934 1.00 62.34 O ATOM 499 CB ARG A 37 -2.002 0.924 9.056 1.00 12.50 C ATOM 500 CG ARG A 37 -1.918 -0.111 10.193 1.00 64.15 C ATOM 501 CD ARG A 37 -3.277 -0.742 10.495 1.00 14.22 C ATOM 502 NE ARG A 37 -3.400 -1.112 11.913 1.00 12.54 N ATOM 503 CZ ARG A 37 -4.543 -1.406 12.544 1.00 71.03 C ATOM 504 NH1 ARG A 37 -5.710 -1.310 11.919 1.00 2.50 N ATOM 505 NH2 ARG A 37 -4.521 -1.821 13.804 1.00 24.11 N ATOM 0 H ARG A 37 -1.568 -1.281 7.780 1.00 31.44 H new ATOM 0 HA ARG A 37 -1.046 1.567 7.247 1.00 33.44 H new ATOM 0 HB2 ARG A 37 -1.873 1.920 9.479 1.00 12.50 H new ATOM 0 HB3 ARG A 37 -3.002 0.889 8.623 1.00 12.50 H new ATOM 0 HG2 ARG A 37 -1.208 -0.892 9.920 1.00 64.15 H new ATOM 0 HG3 ARG A 37 -1.533 0.369 11.093 1.00 64.15 H new ATOM 0 HD2 ARG A 37 -4.070 -0.042 10.231 1.00 14.22 H new ATOM 0 HD3 ARG A 37 -3.413 -1.628 9.874 1.00 14.22 H new ATOM 0 HE ARG A 37 -2.541 -1.148 12.462 1.00 12.54 H new ATOM 0 HH11 ARG A 37 -5.744 -1.009 10.945 1.00 2.50 H new ATOM 0 HH12 ARG A 37 -6.573 -1.537 12.413 1.00 2.50 H new ATOM 0 HH21 ARG A 37 -3.632 -1.917 14.294 1.00 24.11 H new ATOM 0 HH22 ARG A 37 -5.394 -2.044 14.283 1.00 24.11 H new ATOM 516 N GLU A 38 1.275 -0.289 8.327 1.00 72.45 N ATOM 517 CA GLU A 38 2.598 -0.301 8.965 1.00 2.42 C ATOM 518 C GLU A 38 3.563 0.764 8.414 1.00 35.00 C ATOM 519 O GLU A 38 4.492 1.187 9.105 1.00 64.42 O ATOM 520 CB GLU A 38 3.223 -1.710 8.920 1.00 43.24 C ATOM 521 CG GLU A 38 3.839 -2.019 10.293 1.00 71.45 C ATOM 522 CD GLU A 38 4.472 -3.402 10.449 1.00 52.24 C ATOM 523 OE1 GLU A 38 4.449 -4.242 9.523 1.00 1.52 O ATOM 524 OE2 GLU A 38 4.975 -3.698 11.559 1.00 51.51 O ATOM 0 H GLU A 38 1.040 -1.136 7.810 1.00 72.45 H new ATOM 0 HA GLU A 38 2.431 -0.030 10.007 1.00 2.42 H new ATOM 0 HB2 GLU A 38 2.465 -2.452 8.670 1.00 43.24 H new ATOM 0 HB3 GLU A 38 3.986 -1.760 8.143 1.00 43.24 H new ATOM 0 HG2 GLU A 38 4.599 -1.267 10.505 1.00 71.45 H new ATOM 0 HG3 GLU A 38 3.063 -1.909 11.050 1.00 71.45 H new ATOM 529 N ALA A 39 3.332 1.233 7.187 1.00 20.03 N ATOM 530 CA ALA A 39 4.082 2.300 6.533 1.00 1.22 C ATOM 531 C ALA A 39 3.582 3.710 6.871 1.00 11.51 C ATOM 532 O ALA A 39 4.235 4.679 6.474 1.00 14.20 O ATOM 533 CB ALA A 39 4.027 2.091 5.017 1.00 0.40 C ATOM 0 H ALA A 39 2.585 0.862 6.599 1.00 20.03 H new ATOM 0 HA ALA A 39 5.104 2.240 6.908 1.00 1.22 H new ATOM 0 HB1 ALA A 39 4.585 2.884 4.520 1.00 0.40 H new ATOM 0 HB2 ALA A 39 4.467 1.126 4.767 1.00 0.40 H new ATOM 0 HB3 ALA A 39 2.989 2.114 4.684 1.00 0.40 H new ATOM 539 N GLY A 40 2.449 3.866 7.560 1.00 54.11 N ATOM 540 CA GLY A 40 1.973 5.176 7.965 1.00 60.23 C ATOM 541 C GLY A 40 0.502 5.142 8.334 1.00 41.33 C ATOM 542 O GLY A 40 0.136 4.578 9.362 1.00 3.32 O ATOM 0 H GLY A 40 1.847 3.094 7.846 1.00 54.11 H new ATOM 0 HA2 GLY A 40 2.555 5.529 8.816 1.00 60.23 H new ATOM 0 HA3 GLY A 40 2.130 5.888 7.155 1.00 60.23 H new ATOM 546 N ASP A 41 -0.346 5.758 7.512 1.00 4.54 N ATOM 547 CA ASP A 41 -1.784 5.752 7.722 1.00 32.22 C ATOM 548 C ASP A 41 -2.463 5.787 6.363 1.00 53.25 C ATOM 549 O ASP A 41 -2.070 6.517 5.446 1.00 31.33 O ATOM 550 CB ASP A 41 -2.261 6.926 8.594 1.00 15.21 C ATOM 551 CG ASP A 41 -2.529 6.490 10.036 1.00 74.14 C ATOM 552 OD1 ASP A 41 -3.652 6.019 10.339 1.00 15.14 O ATOM 553 OD2 ASP A 41 -1.615 6.600 10.880 1.00 44.51 O ATOM 0 H ASP A 41 -0.051 6.274 6.683 1.00 4.54 H new ATOM 0 HA ASP A 41 -2.051 4.845 8.264 1.00 32.22 H new ATOM 0 HB2 ASP A 41 -1.508 7.714 8.586 1.00 15.21 H new ATOM 0 HB3 ASP A 41 -3.170 7.350 8.167 1.00 15.21 H new ATOM 557 N VAL A 42 -3.512 4.986 6.259 1.00 20.41 N ATOM 558 CA VAL A 42 -4.350 4.787 5.105 1.00 33.04 C ATOM 559 C VAL A 42 -5.784 5.110 5.458 1.00 55.13 C ATOM 560 O VAL A 42 -6.274 4.735 6.517 1.00 24.44 O ATOM 561 CB VAL A 42 -4.042 3.412 4.487 1.00 15.10 C ATOM 562 CG1 VAL A 42 -3.845 2.227 5.414 1.00 40.41 C ATOM 563 CG2 VAL A 42 -5.025 3.019 3.387 1.00 71.42 C ATOM 0 H VAL A 42 -3.817 4.416 7.048 1.00 20.41 H new ATOM 0 HA VAL A 42 -4.136 5.482 4.293 1.00 33.04 H new ATOM 0 HB VAL A 42 -3.050 3.613 4.082 1.00 15.10 H new ATOM 0 HG11 VAL A 42 -3.636 1.334 4.824 1.00 40.41 H new ATOM 0 HG12 VAL A 42 -3.007 2.424 6.083 1.00 40.41 H new ATOM 0 HG13 VAL A 42 -4.750 2.070 6.001 1.00 40.41 H new ATOM 0 HG21 VAL A 42 -4.755 2.040 2.991 1.00 71.42 H new ATOM 0 HG22 VAL A 42 -6.034 2.979 3.798 1.00 71.42 H new ATOM 0 HG23 VAL A 42 -4.989 3.757 2.586 1.00 71.42 H new ATOM 573 N CYS A 43 -6.443 5.837 4.559 1.00 34.04 N ATOM 574 CA CYS A 43 -7.801 6.300 4.755 1.00 10.43 C ATOM 575 C CYS A 43 -8.773 5.441 3.940 1.00 3.10 C ATOM 576 O CYS A 43 -9.925 5.281 4.339 1.00 42.54 O ATOM 577 CB CYS A 43 -7.836 7.797 4.412 1.00 4.40 C ATOM 578 SG CYS A 43 -7.495 8.119 2.658 1.00 13.54 S ATOM 0 H CYS A 43 -6.039 6.121 3.667 1.00 34.04 H new ATOM 0 HA CYS A 43 -8.127 6.191 5.789 1.00 10.43 H new ATOM 0 HB2 CYS A 43 -8.815 8.202 4.668 1.00 4.40 H new ATOM 0 HB3 CYS A 43 -7.103 8.323 5.023 1.00 4.40 H new ATOM 0 HG CYS A 43 -6.689 7.209 2.199 1.00 13.54 H new ATOM 583 N TYR A 44 -8.308 4.830 2.847 1.00 23.21 N ATOM 584 CA TYR A 44 -9.104 4.070 1.894 1.00 63.11 C ATOM 585 C TYR A 44 -8.432 2.724 1.645 1.00 41.12 C ATOM 586 O TYR A 44 -7.231 2.668 1.377 1.00 71.05 O ATOM 587 CB TYR A 44 -9.129 4.861 0.582 1.00 34.04 C ATOM 588 CG TYR A 44 -9.846 4.226 -0.592 1.00 14.32 C ATOM 589 CD1 TYR A 44 -9.257 3.135 -1.254 1.00 30.43 C ATOM 590 CD2 TYR A 44 -11.053 4.761 -1.079 1.00 4.32 C ATOM 591 CE1 TYR A 44 -9.885 2.532 -2.347 1.00 44.43 C ATOM 592 CE2 TYR A 44 -11.673 4.187 -2.205 1.00 53.43 C ATOM 593 CZ TYR A 44 -11.095 3.062 -2.840 1.00 34.43 C ATOM 594 OH TYR A 44 -11.690 2.528 -3.945 1.00 50.52 O ATOM 0 H TYR A 44 -7.320 4.856 2.596 1.00 23.21 H new ATOM 0 HA TYR A 44 -10.113 3.908 2.273 1.00 63.11 H new ATOM 0 HB2 TYR A 44 -9.592 5.828 0.779 1.00 34.04 H new ATOM 0 HB3 TYR A 44 -8.099 5.056 0.284 1.00 34.04 H new ATOM 0 HD1 TYR A 44 -8.305 2.757 -0.913 1.00 30.43 H new ATOM 0 HD2 TYR A 44 -11.503 5.612 -0.589 1.00 4.32 H new ATOM 0 HE1 TYR A 44 -9.445 1.663 -2.813 1.00 44.43 H new ATOM 0 HE2 TYR A 44 -12.593 4.606 -2.585 1.00 53.43 H new ATOM 0 HH TYR A 44 -12.516 3.018 -4.141 1.00 50.52 H new ATOM 603 N ALA A 45 -9.221 1.656 1.607 1.00 34.43 N ATOM 604 CA ALA A 45 -8.868 0.407 0.951 1.00 32.03 C ATOM 605 C ALA A 45 -10.093 -0.111 0.194 1.00 4.52 C ATOM 606 O ALA A 45 -11.231 0.095 0.633 1.00 23.20 O ATOM 607 CB ALA A 45 -8.391 -0.604 1.998 1.00 4.20 C ATOM 0 H ALA A 45 -10.144 1.636 2.042 1.00 34.43 H new ATOM 0 HA ALA A 45 -8.056 0.562 0.241 1.00 32.03 H new ATOM 0 HB1 ALA A 45 -8.127 -1.540 1.506 1.00 4.20 H new ATOM 0 HB2 ALA A 45 -7.518 -0.207 2.516 1.00 4.20 H new ATOM 0 HB3 ALA A 45 -9.189 -0.786 2.718 1.00 4.20 H new ATOM 613 N ASP A 46 -9.852 -0.827 -0.901 1.00 62.15 N ATOM 614 CA ASP A 46 -10.837 -1.559 -1.694 1.00 3.23 C ATOM 615 C ASP A 46 -10.137 -2.785 -2.278 1.00 10.14 C ATOM 616 O ASP A 46 -9.046 -2.647 -2.833 1.00 34.43 O ATOM 617 CB ASP A 46 -11.347 -0.688 -2.837 1.00 54.24 C ATOM 618 CG ASP A 46 -12.202 -1.513 -3.800 1.00 73.20 C ATOM 619 OD1 ASP A 46 -13.102 -2.249 -3.344 1.00 63.11 O ATOM 620 OD2 ASP A 46 -11.912 -1.462 -5.018 1.00 50.32 O ATOM 0 H ASP A 46 -8.910 -0.917 -1.281 1.00 62.15 H new ATOM 0 HA ASP A 46 -11.683 -1.845 -1.069 1.00 3.23 H new ATOM 0 HB2 ASP A 46 -11.934 0.139 -2.438 1.00 54.24 H new ATOM 0 HB3 ASP A 46 -10.504 -0.251 -3.373 1.00 54.24 H new ATOM 624 N VAL A 47 -10.724 -3.974 -2.192 1.00 65.21 N ATOM 625 CA VAL A 47 -10.201 -5.189 -2.801 1.00 31.25 C ATOM 626 C VAL A 47 -11.405 -5.899 -3.395 1.00 64.13 C ATOM 627 O VAL A 47 -12.469 -5.974 -2.773 1.00 63.13 O ATOM 628 CB VAL A 47 -9.430 -6.079 -1.798 1.00 62.42 C ATOM 629 CG1 VAL A 47 -8.857 -7.321 -2.503 1.00 3.32 C ATOM 630 CG2 VAL A 47 -8.247 -5.355 -1.140 1.00 65.04 C ATOM 0 H VAL A 47 -11.597 -4.122 -1.685 1.00 65.21 H new ATOM 0 HA VAL A 47 -9.461 -4.953 -3.566 1.00 31.25 H new ATOM 0 HB VAL A 47 -10.157 -6.350 -1.033 1.00 62.42 H new ATOM 0 HG11 VAL A 47 -8.318 -7.934 -1.780 1.00 3.32 H new ATOM 0 HG12 VAL A 47 -9.671 -7.902 -2.936 1.00 3.32 H new ATOM 0 HG13 VAL A 47 -8.175 -7.008 -3.293 1.00 3.32 H new ATOM 0 HG21 VAL A 47 -7.746 -6.031 -0.447 1.00 65.04 H new ATOM 0 HG22 VAL A 47 -7.543 -5.036 -1.908 1.00 65.04 H new ATOM 0 HG23 VAL A 47 -8.611 -4.483 -0.597 1.00 65.04 H new ATOM 640 N TYR A 48 -11.211 -6.417 -4.601 1.00 61.31 N ATOM 641 CA TYR A 48 -12.175 -7.188 -5.363 1.00 65.11 C ATOM 642 C TYR A 48 -12.302 -8.588 -4.771 1.00 5.45 C ATOM 643 O TYR A 48 -11.816 -8.907 -3.688 1.00 70.31 O ATOM 644 CB TYR A 48 -11.735 -7.294 -6.840 1.00 54.13 C ATOM 645 CG TYR A 48 -10.833 -6.190 -7.306 1.00 52.53 C ATOM 646 CD1 TYR A 48 -11.289 -4.864 -7.266 1.00 30.13 C ATOM 647 CD2 TYR A 48 -9.495 -6.484 -7.610 1.00 3.55 C ATOM 648 CE1 TYR A 48 -10.414 -3.806 -7.530 1.00 34.04 C ATOM 649 CE2 TYR A 48 -8.629 -5.417 -7.918 1.00 4.11 C ATOM 650 CZ TYR A 48 -9.068 -4.081 -7.813 1.00 2.33 C ATOM 651 OH TYR A 48 -8.196 -3.042 -7.836 1.00 3.44 O ATOM 0 H TYR A 48 -10.327 -6.302 -5.098 1.00 61.31 H new ATOM 0 HA TYR A 48 -13.139 -6.682 -5.315 1.00 65.11 H new ATOM 0 HB2 TYR A 48 -11.226 -8.247 -6.986 1.00 54.13 H new ATOM 0 HB3 TYR A 48 -12.625 -7.308 -7.470 1.00 54.13 H new ATOM 0 HD1 TYR A 48 -12.323 -4.659 -7.030 1.00 30.13 H new ATOM 0 HD2 TYR A 48 -9.138 -7.503 -7.608 1.00 3.55 H new ATOM 0 HE1 TYR A 48 -10.771 -2.787 -7.516 1.00 34.04 H new ATOM 0 HE2 TYR A 48 -7.618 -5.624 -8.238 1.00 4.11 H new ATOM 0 HH TYR A 48 -7.297 -3.374 -8.043 1.00 3.44 H new ATOM 660 N ARG A 49 -12.887 -9.454 -5.583 1.00 23.32 N ATOM 661 CA ARG A 49 -12.758 -10.894 -5.477 1.00 65.10 C ATOM 662 C ARG A 49 -11.308 -11.299 -5.208 1.00 42.43 C ATOM 663 O ARG A 49 -11.101 -11.966 -4.201 1.00 33.45 O ATOM 664 CB ARG A 49 -13.300 -11.569 -6.742 1.00 11.22 C ATOM 665 CG ARG A 49 -12.978 -10.838 -8.062 1.00 12.21 C ATOM 666 CD ARG A 49 -13.639 -11.538 -9.246 1.00 54.20 C ATOM 667 NE ARG A 49 -12.891 -12.741 -9.626 1.00 32.23 N ATOM 668 CZ ARG A 49 -13.104 -13.993 -9.218 1.00 23.34 C ATOM 669 NH1 ARG A 49 -14.140 -14.303 -8.446 1.00 63.21 N ATOM 670 NH2 ARG A 49 -12.268 -14.936 -9.628 1.00 50.12 N ATOM 0 H ARG A 49 -13.483 -9.162 -6.358 1.00 23.32 H new ATOM 0 HA ARG A 49 -13.352 -11.233 -4.628 1.00 65.10 H new ATOM 0 HB2 ARG A 49 -12.897 -12.580 -6.797 1.00 11.22 H new ATOM 0 HB3 ARG A 49 -14.382 -11.662 -6.651 1.00 11.22 H new ATOM 0 HG2 ARG A 49 -13.324 -9.806 -8.005 1.00 12.21 H new ATOM 0 HG3 ARG A 49 -11.899 -10.805 -8.210 1.00 12.21 H new ATOM 0 HD2 ARG A 49 -14.663 -11.808 -8.989 1.00 54.20 H new ATOM 0 HD3 ARG A 49 -13.693 -10.855 -10.094 1.00 54.20 H new ATOM 0 HE ARG A 49 -12.118 -12.604 -10.278 1.00 32.23 H new ATOM 0 HH11 ARG A 49 -14.793 -13.576 -8.153 1.00 63.21 H new ATOM 0 HH12 ARG A 49 -14.282 -15.268 -8.147 1.00 63.21 H new ATOM 0 HH21 ARG A 49 -11.487 -14.695 -10.239 1.00 50.12 H new ATOM 0 HH22 ARG A 49 -12.405 -15.903 -9.333 1.00 50.12 H new ATOM 681 N ASP A 50 -10.325 -10.940 -6.052 1.00 41.33 N ATOM 682 CA ASP A 50 -8.963 -11.424 -5.885 1.00 61.34 C ATOM 683 C ASP A 50 -7.946 -10.782 -6.822 1.00 51.24 C ATOM 684 O ASP A 50 -8.284 -10.061 -7.763 1.00 24.43 O ATOM 685 CB ASP A 50 -8.891 -12.977 -6.001 1.00 14.42 C ATOM 686 CG ASP A 50 -9.386 -13.618 -7.310 1.00 34.42 C ATOM 687 OD1 ASP A 50 -10.188 -13.028 -8.069 1.00 34.41 O ATOM 688 OD2 ASP A 50 -9.022 -14.794 -7.559 1.00 23.03 O ATOM 0 H ASP A 50 -10.457 -10.319 -6.850 1.00 41.33 H new ATOM 0 HA ASP A 50 -8.683 -11.120 -4.876 1.00 61.34 H new ATOM 0 HB2 ASP A 50 -7.854 -13.277 -5.851 1.00 14.42 H new ATOM 0 HB3 ASP A 50 -9.468 -13.402 -5.180 1.00 14.42 H new ATOM 692 N GLY A 51 -6.672 -11.050 -6.509 1.00 72.10 N ATOM 693 CA GLY A 51 -5.481 -10.804 -7.305 1.00 61.32 C ATOM 694 C GLY A 51 -4.888 -9.418 -7.151 1.00 41.21 C ATOM 695 O GLY A 51 -3.658 -9.312 -7.097 1.00 34.41 O ATOM 0 H GLY A 51 -6.437 -11.481 -5.615 1.00 72.10 H new ATOM 0 HA2 GLY A 51 -4.723 -11.540 -7.036 1.00 61.32 H new ATOM 0 HA3 GLY A 51 -5.724 -10.965 -8.355 1.00 61.32 H new ATOM 699 N THR A 52 -5.703 -8.376 -7.068 1.00 53.52 N ATOM 700 CA THR A 52 -5.228 -6.992 -7.051 1.00 61.21 C ATOM 701 C THR A 52 -6.091 -6.171 -6.074 1.00 53.30 C ATOM 702 O THR A 52 -7.106 -6.674 -5.589 1.00 21.11 O ATOM 703 CB THR A 52 -5.159 -6.452 -8.509 1.00 33.32 C ATOM 704 OG1 THR A 52 -6.041 -7.130 -9.398 1.00 23.42 O ATOM 705 CG2 THR A 52 -3.760 -6.630 -9.109 1.00 12.24 C ATOM 0 H THR A 52 -6.718 -8.463 -7.010 1.00 53.52 H new ATOM 0 HA THR A 52 -4.210 -6.912 -6.670 1.00 61.21 H new ATOM 0 HB THR A 52 -5.438 -5.402 -8.421 1.00 33.32 H new ATOM 0 HG1 THR A 52 -5.956 -6.749 -10.297 1.00 23.42 H new ATOM 0 HG21 THR A 52 -3.749 -6.242 -10.128 1.00 12.24 H new ATOM 0 HG22 THR A 52 -3.033 -6.086 -8.505 1.00 12.24 H new ATOM 0 HG23 THR A 52 -3.501 -7.689 -9.121 1.00 12.24 H new ATOM 713 N GLY A 53 -5.675 -4.946 -5.739 1.00 23.41 N ATOM 714 CA GLY A 53 -6.324 -4.070 -4.767 1.00 34.11 C ATOM 715 C GLY A 53 -5.904 -2.626 -5.038 1.00 42.42 C ATOM 716 O GLY A 53 -4.793 -2.411 -5.528 1.00 2.31 O ATOM 0 H GLY A 53 -4.845 -4.524 -6.155 1.00 23.41 H new ATOM 0 HA2 GLY A 53 -7.407 -4.166 -4.838 1.00 34.11 H new ATOM 0 HA3 GLY A 53 -6.044 -4.359 -3.754 1.00 34.11 H new ATOM 720 N VAL A 54 -6.739 -1.644 -4.694 1.00 4.33 N ATOM 721 CA VAL A 54 -6.414 -0.224 -4.747 1.00 14.32 C ATOM 722 C VAL A 54 -6.511 0.330 -3.323 1.00 32.03 C ATOM 723 O VAL A 54 -7.365 -0.088 -2.533 1.00 70.45 O ATOM 724 CB VAL A 54 -7.256 0.506 -5.820 1.00 52.13 C ATOM 725 CG1 VAL A 54 -8.628 1.002 -5.383 1.00 61.34 C ATOM 726 CG2 VAL A 54 -6.516 1.735 -6.372 1.00 21.12 C ATOM 0 H VAL A 54 -7.687 -1.824 -4.362 1.00 4.33 H new ATOM 0 HA VAL A 54 -5.392 -0.051 -5.083 1.00 14.32 H new ATOM 0 HB VAL A 54 -7.405 -0.276 -6.564 1.00 52.13 H new ATOM 0 HG11 VAL A 54 -9.120 1.496 -6.221 1.00 61.34 H new ATOM 0 HG12 VAL A 54 -9.233 0.157 -5.054 1.00 61.34 H new ATOM 0 HG13 VAL A 54 -8.515 1.709 -4.561 1.00 61.34 H new ATOM 0 HG21 VAL A 54 -7.135 2.225 -7.124 1.00 21.12 H new ATOM 0 HG22 VAL A 54 -6.312 2.432 -5.559 1.00 21.12 H new ATOM 0 HG23 VAL A 54 -5.576 1.420 -6.825 1.00 21.12 H new ATOM 736 N VAL A 55 -5.585 1.205 -2.953 1.00 34.30 N ATOM 737 CA VAL A 55 -5.370 1.659 -1.586 1.00 62.11 C ATOM 738 C VAL A 55 -5.056 3.144 -1.669 1.00 41.31 C ATOM 739 O VAL A 55 -4.428 3.584 -2.630 1.00 43.44 O ATOM 740 CB VAL A 55 -4.173 0.891 -0.980 1.00 33.40 C ATOM 741 CG1 VAL A 55 -3.958 1.245 0.495 1.00 43.35 C ATOM 742 CG2 VAL A 55 -4.328 -0.625 -1.053 1.00 32.23 C ATOM 0 H VAL A 55 -4.941 1.632 -3.619 1.00 34.30 H new ATOM 0 HA VAL A 55 -6.242 1.483 -0.957 1.00 62.11 H new ATOM 0 HB VAL A 55 -3.321 1.199 -1.586 1.00 33.40 H new ATOM 0 HG11 VAL A 55 -3.108 0.684 0.884 1.00 43.35 H new ATOM 0 HG12 VAL A 55 -3.761 2.313 0.588 1.00 43.35 H new ATOM 0 HG13 VAL A 55 -4.852 0.990 1.064 1.00 43.35 H new ATOM 0 HG21 VAL A 55 -3.453 -1.102 -0.611 1.00 32.23 H new ATOM 0 HG22 VAL A 55 -5.221 -0.926 -0.506 1.00 32.23 H new ATOM 0 HG23 VAL A 55 -4.420 -0.932 -2.095 1.00 32.23 H new ATOM 752 N GLU A 56 -5.455 3.950 -0.689 1.00 45.42 N ATOM 753 CA GLU A 56 -5.180 5.375 -0.763 1.00 31.40 C ATOM 754 C GLU A 56 -4.745 5.845 0.619 1.00 60.22 C ATOM 755 O GLU A 56 -5.505 5.834 1.591 1.00 2.14 O ATOM 756 CB GLU A 56 -6.323 6.156 -1.427 1.00 13.51 C ATOM 757 CG GLU A 56 -6.955 5.441 -2.635 1.00 65.25 C ATOM 758 CD GLU A 56 -8.064 6.242 -3.308 1.00 25.30 C ATOM 759 OE1 GLU A 56 -8.317 7.394 -2.882 1.00 24.01 O ATOM 760 OE2 GLU A 56 -8.603 5.778 -4.338 1.00 30.03 O ATOM 0 H GLU A 56 -5.958 3.647 0.145 1.00 45.42 H new ATOM 0 HA GLU A 56 -4.349 5.584 -1.437 1.00 31.40 H new ATOM 0 HB2 GLU A 56 -7.098 6.346 -0.685 1.00 13.51 H new ATOM 0 HB3 GLU A 56 -5.946 7.127 -1.749 1.00 13.51 H new ATOM 0 HG2 GLU A 56 -6.177 5.227 -3.368 1.00 65.25 H new ATOM 0 HG3 GLU A 56 -7.358 4.482 -2.309 1.00 65.25 H new ATOM 765 N PHE A 57 -3.445 6.111 0.702 1.00 51.51 N ATOM 766 CA PHE A 57 -2.753 6.649 1.857 1.00 42.15 C ATOM 767 C PHE A 57 -3.044 8.144 1.957 1.00 71.05 C ATOM 768 O PHE A 57 -3.478 8.766 0.991 1.00 52.55 O ATOM 769 CB PHE A 57 -1.252 6.378 1.681 1.00 44.21 C ATOM 770 CG PHE A 57 -0.681 5.245 2.513 1.00 44.15 C ATOM 771 CD1 PHE A 57 -1.224 3.942 2.498 1.00 44.43 C ATOM 772 CD2 PHE A 57 0.434 5.512 3.325 1.00 54.44 C ATOM 773 CE1 PHE A 57 -0.638 2.943 3.290 1.00 73.05 C ATOM 774 CE2 PHE A 57 1.014 4.514 4.120 1.00 24.20 C ATOM 775 CZ PHE A 57 0.461 3.227 4.114 1.00 4.24 C ATOM 0 H PHE A 57 -2.815 5.946 -0.083 1.00 51.51 H new ATOM 0 HA PHE A 57 -3.091 6.178 2.780 1.00 42.15 H new ATOM 0 HB2 PHE A 57 -1.062 6.162 0.630 1.00 44.21 H new ATOM 0 HB3 PHE A 57 -0.707 7.291 1.922 1.00 44.21 H new ATOM 0 HD1 PHE A 57 -2.082 3.716 1.883 1.00 44.43 H new ATOM 0 HD2 PHE A 57 0.853 6.507 3.337 1.00 54.44 H new ATOM 0 HE1 PHE A 57 -1.039 1.941 3.265 1.00 73.05 H new ATOM 0 HE2 PHE A 57 1.877 4.735 4.730 1.00 24.20 H new ATOM 0 HZ PHE A 57 0.880 2.455 4.742 1.00 4.24 H new ATOM 784 N VAL A 58 -2.785 8.759 3.105 1.00 43.44 N ATOM 785 CA VAL A 58 -3.204 10.149 3.298 1.00 34.40 C ATOM 786 C VAL A 58 -2.323 11.141 2.525 1.00 44.42 C ATOM 787 O VAL A 58 -2.838 12.101 1.946 1.00 63.33 O ATOM 788 CB VAL A 58 -3.314 10.474 4.794 1.00 14.52 C ATOM 789 CG1 VAL A 58 -4.482 9.677 5.399 1.00 34.44 C ATOM 790 CG2 VAL A 58 -2.016 10.190 5.568 1.00 62.32 C ATOM 0 H VAL A 58 -2.302 8.336 3.897 1.00 43.44 H new ATOM 0 HA VAL A 58 -4.199 10.264 2.869 1.00 34.40 H new ATOM 0 HB VAL A 58 -3.497 11.545 4.885 1.00 14.52 H new ATOM 0 HG11 VAL A 58 -4.565 9.904 6.462 1.00 34.44 H new ATOM 0 HG12 VAL A 58 -5.409 9.951 4.896 1.00 34.44 H new ATOM 0 HG13 VAL A 58 -4.301 8.610 5.269 1.00 34.44 H new ATOM 0 HG21 VAL A 58 -2.157 10.440 6.620 1.00 62.32 H new ATOM 0 HG22 VAL A 58 -1.762 9.134 5.477 1.00 62.32 H new ATOM 0 HG23 VAL A 58 -1.208 10.795 5.157 1.00 62.32 H new ATOM 800 N ARG A 59 -1.006 10.911 2.473 1.00 41.23 N ATOM 801 CA ARG A 59 -0.056 11.846 1.887 1.00 51.52 C ATOM 802 C ARG A 59 1.047 11.095 1.160 1.00 44.32 C ATOM 803 O ARG A 59 1.263 9.903 1.390 1.00 75.42 O ATOM 804 CB ARG A 59 0.479 12.757 3.010 1.00 53.52 C ATOM 805 CG ARG A 59 1.322 13.939 2.494 1.00 24.10 C ATOM 806 CD ARG A 59 1.062 15.250 3.251 1.00 31.40 C ATOM 807 NE ARG A 59 -0.346 15.689 3.236 1.00 60.01 N ATOM 808 CZ ARG A 59 -1.173 15.816 2.188 1.00 20.33 C ATOM 809 NH1 ARG A 59 -0.752 15.767 0.924 1.00 41.43 N ATOM 810 NH2 ARG A 59 -2.466 15.985 2.420 1.00 43.42 N ATOM 0 H ARG A 59 -0.573 10.064 2.840 1.00 41.23 H new ATOM 0 HA ARG A 59 -0.539 12.473 1.137 1.00 51.52 H new ATOM 0 HB2 ARG A 59 -0.362 13.145 3.584 1.00 53.52 H new ATOM 0 HB3 ARG A 59 1.084 12.161 3.693 1.00 53.52 H new ATOM 0 HG2 ARG A 59 2.379 13.685 2.575 1.00 24.10 H new ATOM 0 HG3 ARG A 59 1.111 14.091 1.435 1.00 24.10 H new ATOM 0 HD2 ARG A 59 1.382 15.128 4.286 1.00 31.40 H new ATOM 0 HD3 ARG A 59 1.680 16.036 2.817 1.00 31.40 H new ATOM 0 HE ARG A 59 -0.744 15.928 4.144 1.00 60.01 H new ATOM 0 HH11 ARG A 59 0.238 15.628 0.721 1.00 41.43 H new ATOM 0 HH12 ARG A 59 -1.420 15.869 0.160 1.00 41.43 H new ATOM 0 HH21 ARG A 59 -2.812 16.016 3.379 1.00 43.42 H new ATOM 0 HH22 ARG A 59 -3.115 16.084 1.640 1.00 43.42 H new ATOM 821 N LYS A 60 1.723 11.786 0.240 1.00 55.12 N ATOM 822 CA LYS A 60 2.727 11.178 -0.618 1.00 22.03 C ATOM 823 C LYS A 60 3.952 10.733 0.175 1.00 0.50 C ATOM 824 O LYS A 60 4.618 9.808 -0.279 1.00 33.04 O ATOM 825 CB LYS A 60 3.127 12.131 -1.752 1.00 15.40 C ATOM 826 CG LYS A 60 4.046 11.401 -2.744 1.00 11.14 C ATOM 827 CD LYS A 60 4.021 11.955 -4.168 1.00 0.42 C ATOM 828 CE LYS A 60 4.604 10.884 -5.089 1.00 51.05 C ATOM 829 NZ LYS A 60 4.704 11.336 -6.490 1.00 41.15 N ATOM 0 H LYS A 60 1.586 12.783 0.073 1.00 55.12 H new ATOM 0 HA LYS A 60 2.282 10.287 -1.060 1.00 22.03 H new ATOM 0 HB2 LYS A 60 2.237 12.494 -2.266 1.00 15.40 H new ATOM 0 HB3 LYS A 60 3.637 13.003 -1.344 1.00 15.40 H new ATOM 0 HG2 LYS A 60 5.069 11.445 -2.370 1.00 11.14 H new ATOM 0 HG3 LYS A 60 3.763 10.349 -2.773 1.00 11.14 H new ATOM 0 HD2 LYS A 60 3.002 12.202 -4.465 1.00 0.42 H new ATOM 0 HD3 LYS A 60 4.604 12.874 -4.232 1.00 0.42 H new ATOM 0 HE2 LYS A 60 5.594 10.601 -4.731 1.00 51.05 H new ATOM 0 HE3 LYS A 60 3.981 9.991 -5.042 1.00 51.05 H new ATOM 0 HZ1 LYS A 60 5.105 10.574 -7.073 1.00 41.15 H new ATOM 0 HZ2 LYS A 60 3.757 11.581 -6.844 1.00 41.15 H new ATOM 0 HZ3 LYS A 60 5.320 12.172 -6.542 1.00 41.15 H new ATOM 839 N GLU A 61 4.257 11.361 1.312 1.00 4.40 N ATOM 840 CA GLU A 61 5.345 10.966 2.204 1.00 53.34 C ATOM 841 C GLU A 61 5.199 9.477 2.514 1.00 75.01 C ATOM 842 O GLU A 61 6.018 8.641 2.131 1.00 55.53 O ATOM 843 CB GLU A 61 5.265 11.785 3.509 1.00 31.43 C ATOM 844 CG GLU A 61 5.595 13.268 3.356 1.00 33.44 C ATOM 845 CD GLU A 61 7.034 13.512 2.917 1.00 73.24 C ATOM 846 OE1 GLU A 61 7.965 13.015 3.585 1.00 60.13 O ATOM 847 OE2 GLU A 61 7.239 14.221 1.905 1.00 43.52 O ATOM 0 H GLU A 61 3.742 12.176 1.644 1.00 4.40 H new ATOM 0 HA GLU A 61 6.309 11.153 1.730 1.00 53.34 H new ATOM 0 HB2 GLU A 61 4.259 11.691 3.919 1.00 31.43 H new ATOM 0 HB3 GLU A 61 5.948 11.349 4.238 1.00 31.43 H new ATOM 0 HG2 GLU A 61 4.918 13.713 2.627 1.00 33.44 H new ATOM 0 HG3 GLU A 61 5.419 13.774 4.305 1.00 33.44 H new ATOM 852 N ASP A 62 4.092 9.166 3.171 1.00 12.32 N ATOM 853 CA ASP A 62 3.808 7.895 3.809 1.00 32.43 C ATOM 854 C ASP A 62 3.518 6.862 2.721 1.00 31.33 C ATOM 855 O ASP A 62 4.023 5.742 2.753 1.00 54.44 O ATOM 856 CB ASP A 62 2.623 8.105 4.768 1.00 12.14 C ATOM 857 CG ASP A 62 2.783 9.376 5.601 1.00 41.54 C ATOM 858 OD1 ASP A 62 3.425 9.335 6.673 1.00 34.32 O ATOM 859 OD2 ASP A 62 2.334 10.431 5.104 1.00 72.44 O ATOM 0 H ASP A 62 3.327 9.832 3.278 1.00 12.32 H new ATOM 0 HA ASP A 62 4.651 7.523 4.392 1.00 32.43 H new ATOM 0 HB2 ASP A 62 1.698 8.161 4.195 1.00 12.14 H new ATOM 0 HB3 ASP A 62 2.536 7.245 5.431 1.00 12.14 H new ATOM 863 N MET A 63 2.765 7.270 1.693 1.00 75.32 N ATOM 864 CA MET A 63 2.542 6.498 0.477 1.00 0.12 C ATOM 865 C MET A 63 3.870 6.052 -0.150 1.00 22.22 C ATOM 866 O MET A 63 4.045 4.873 -0.451 1.00 22.41 O ATOM 867 CB MET A 63 1.678 7.343 -0.469 1.00 55.54 C ATOM 868 CG MET A 63 1.236 6.564 -1.700 1.00 53.43 C ATOM 869 SD MET A 63 2.468 6.531 -3.026 1.00 14.24 S ATOM 870 CE MET A 63 2.159 8.144 -3.759 1.00 13.12 C ATOM 0 H MET A 63 2.284 8.170 1.689 1.00 75.32 H new ATOM 0 HA MET A 63 2.009 5.574 0.700 1.00 0.12 H new ATOM 0 HB2 MET A 63 0.799 7.700 0.067 1.00 55.54 H new ATOM 0 HB3 MET A 63 2.240 8.223 -0.781 1.00 55.54 H new ATOM 0 HG2 MET A 63 1.004 5.540 -1.407 1.00 53.43 H new ATOM 0 HG3 MET A 63 0.315 7.002 -2.084 1.00 53.43 H new ATOM 0 HE1 MET A 63 2.924 8.357 -4.505 1.00 13.12 H new ATOM 0 HE2 MET A 63 1.178 8.146 -4.234 1.00 13.12 H new ATOM 0 HE3 MET A 63 2.187 8.908 -2.982 1.00 13.12 H new ATOM 878 N THR A 64 4.823 6.967 -0.336 1.00 31.40 N ATOM 879 CA THR A 64 6.137 6.625 -0.868 1.00 41.21 C ATOM 880 C THR A 64 6.851 5.635 0.059 1.00 55.42 C ATOM 881 O THR A 64 7.449 4.678 -0.440 1.00 72.22 O ATOM 882 CB THR A 64 6.959 7.903 -1.083 1.00 35.34 C ATOM 883 OG1 THR A 64 6.295 8.736 -2.011 1.00 32.44 O ATOM 884 CG2 THR A 64 8.363 7.644 -1.622 1.00 32.20 C ATOM 0 H THR A 64 4.704 7.957 -0.123 1.00 31.40 H new ATOM 0 HA THR A 64 6.020 6.134 -1.834 1.00 41.21 H new ATOM 0 HB THR A 64 7.056 8.368 -0.102 1.00 35.34 H new ATOM 0 HG1 THR A 64 5.722 9.369 -1.530 1.00 32.44 H new ATOM 0 HG21 THR A 64 8.885 8.593 -1.749 1.00 32.20 H new ATOM 0 HG22 THR A 64 8.913 7.018 -0.919 1.00 32.20 H new ATOM 0 HG23 THR A 64 8.295 7.136 -2.584 1.00 32.20 H new ATOM 892 N TYR A 65 6.805 5.838 1.384 1.00 72.04 N ATOM 893 CA TYR A 65 7.432 4.931 2.345 1.00 2.54 C ATOM 894 C TYR A 65 6.897 3.504 2.159 1.00 64.23 C ATOM 895 O TYR A 65 7.682 2.552 2.144 1.00 2.22 O ATOM 896 CB TYR A 65 7.247 5.454 3.778 1.00 55.11 C ATOM 897 CG TYR A 65 7.994 4.668 4.842 1.00 55.43 C ATOM 898 CD1 TYR A 65 7.447 3.468 5.326 1.00 41.51 C ATOM 899 CD2 TYR A 65 9.201 5.149 5.390 1.00 14.44 C ATOM 900 CE1 TYR A 65 8.059 2.769 6.374 1.00 12.13 C ATOM 901 CE2 TYR A 65 9.833 4.449 6.436 1.00 11.11 C ATOM 902 CZ TYR A 65 9.246 3.270 6.945 1.00 42.24 C ATOM 903 OH TYR A 65 9.819 2.598 7.975 1.00 64.22 O ATOM 0 H TYR A 65 6.333 6.633 1.814 1.00 72.04 H new ATOM 0 HA TYR A 65 8.506 4.894 2.160 1.00 2.54 H new ATOM 0 HB2 TYR A 65 7.574 6.493 3.816 1.00 55.11 H new ATOM 0 HB3 TYR A 65 6.184 5.446 4.019 1.00 55.11 H new ATOM 0 HD1 TYR A 65 6.542 3.079 4.884 1.00 41.51 H new ATOM 0 HD2 TYR A 65 9.642 6.057 5.006 1.00 14.44 H new ATOM 0 HE1 TYR A 65 7.624 1.852 6.742 1.00 12.13 H new ATOM 0 HE2 TYR A 65 10.763 4.813 6.847 1.00 11.11 H new ATOM 0 HH TYR A 65 10.631 3.067 8.260 1.00 64.22 H new ATOM 912 N ALA A 66 5.586 3.348 1.932 1.00 74.42 N ATOM 913 CA ALA A 66 4.961 2.061 1.643 1.00 63.32 C ATOM 914 C ALA A 66 5.643 1.345 0.471 1.00 13.20 C ATOM 915 O ALA A 66 5.916 0.159 0.588 1.00 75.15 O ATOM 916 CB ALA A 66 3.454 2.220 1.402 1.00 43.23 C ATOM 0 H ALA A 66 4.926 4.125 1.945 1.00 74.42 H new ATOM 0 HA ALA A 66 5.094 1.431 2.522 1.00 63.32 H new ATOM 0 HB1 ALA A 66 3.015 1.245 1.189 1.00 43.23 H new ATOM 0 HB2 ALA A 66 2.986 2.643 2.291 1.00 43.23 H new ATOM 0 HB3 ALA A 66 3.289 2.885 0.554 1.00 43.23 H new ATOM 922 N VAL A 67 5.983 2.017 -0.630 1.00 75.01 N ATOM 923 CA VAL A 67 6.585 1.323 -1.772 1.00 1.34 C ATOM 924 C VAL A 67 7.999 0.842 -1.420 1.00 12.44 C ATOM 925 O VAL A 67 8.431 -0.221 -1.863 1.00 3.31 O ATOM 926 CB VAL A 67 6.575 2.232 -3.016 1.00 52.22 C ATOM 927 CG1 VAL A 67 7.042 1.489 -4.278 1.00 75.22 C ATOM 928 CG2 VAL A 67 5.169 2.783 -3.301 1.00 40.44 C ATOM 0 H VAL A 67 5.856 3.021 -0.756 1.00 75.01 H new ATOM 0 HA VAL A 67 5.991 0.440 -2.009 1.00 1.34 H new ATOM 0 HB VAL A 67 7.264 3.046 -2.789 1.00 52.22 H new ATOM 0 HG11 VAL A 67 7.019 2.169 -5.130 1.00 75.22 H new ATOM 0 HG12 VAL A 67 8.059 1.126 -4.131 1.00 75.22 H new ATOM 0 HG13 VAL A 67 6.380 0.645 -4.469 1.00 75.22 H new ATOM 0 HG21 VAL A 67 5.200 3.420 -4.185 1.00 40.44 H new ATOM 0 HG22 VAL A 67 4.482 1.955 -3.474 1.00 40.44 H new ATOM 0 HG23 VAL A 67 4.826 3.366 -2.446 1.00 40.44 H new ATOM 938 N ARG A 68 8.744 1.602 -0.612 1.00 54.22 N ATOM 939 CA ARG A 68 10.165 1.329 -0.389 1.00 61.23 C ATOM 940 C ARG A 68 10.449 0.434 0.823 1.00 60.34 C ATOM 941 O ARG A 68 11.549 -0.115 0.913 1.00 22.41 O ATOM 942 CB ARG A 68 10.949 2.642 -0.383 1.00 61.13 C ATOM 943 CG ARG A 68 10.541 3.563 0.760 1.00 4.20 C ATOM 944 CD ARG A 68 11.362 4.857 0.773 1.00 23.13 C ATOM 945 NE ARG A 68 11.596 5.320 2.145 1.00 74.22 N ATOM 946 CZ ARG A 68 12.447 4.767 3.014 1.00 32.24 C ATOM 947 NH1 ARG A 68 13.136 3.676 2.682 1.00 4.20 N ATOM 948 NH2 ARG A 68 12.594 5.320 4.206 1.00 13.44 N ATOM 0 H ARG A 68 8.386 2.410 -0.102 1.00 54.22 H new ATOM 0 HA ARG A 68 10.520 0.728 -1.226 1.00 61.23 H new ATOM 0 HB2 ARG A 68 12.014 2.424 -0.307 1.00 61.13 H new ATOM 0 HB3 ARG A 68 10.796 3.157 -1.332 1.00 61.13 H new ATOM 0 HG2 ARG A 68 9.482 3.806 0.670 1.00 4.20 H new ATOM 0 HG3 ARG A 68 10.669 3.042 1.709 1.00 4.20 H new ATOM 0 HD2 ARG A 68 12.317 4.691 0.274 1.00 23.13 H new ATOM 0 HD3 ARG A 68 10.838 5.629 0.210 1.00 23.13 H new ATOM 0 HE ARG A 68 11.065 6.131 2.462 1.00 74.22 H new ATOM 0 HH11 ARG A 68 13.015 3.258 1.760 1.00 4.20 H new ATOM 0 HH12 ARG A 68 13.784 3.259 3.350 1.00 4.20 H new ATOM 0 HH21 ARG A 68 12.062 6.155 4.450 1.00 13.44 H new ATOM 0 HH22 ARG A 68 13.239 4.911 4.882 1.00 13.44 H new ATOM 959 N LYS A 69 9.488 0.259 1.736 1.00 53.53 N ATOM 960 CA LYS A 69 9.594 -0.651 2.883 1.00 53.13 C ATOM 961 C LYS A 69 8.547 -1.761 2.815 1.00 40.53 C ATOM 962 O LYS A 69 8.853 -2.891 3.196 1.00 2.24 O ATOM 963 CB LYS A 69 9.450 0.132 4.204 1.00 52.15 C ATOM 964 CG LYS A 69 10.766 0.731 4.750 1.00 51.22 C ATOM 965 CD LYS A 69 11.213 0.050 6.061 1.00 21.20 C ATOM 966 CE LYS A 69 12.200 0.901 6.876 1.00 54.12 C ATOM 967 NZ LYS A 69 13.600 0.797 6.424 1.00 33.01 N ATOM 0 H LYS A 69 8.598 0.755 1.698 1.00 53.53 H new ATOM 0 HA LYS A 69 10.580 -1.115 2.848 1.00 53.13 H new ATOM 0 HB2 LYS A 69 8.734 0.940 4.055 1.00 52.15 H new ATOM 0 HB3 LYS A 69 9.029 -0.532 4.959 1.00 52.15 H new ATOM 0 HG2 LYS A 69 11.551 0.625 4.001 1.00 51.22 H new ATOM 0 HG3 LYS A 69 10.633 1.799 4.923 1.00 51.22 H new ATOM 0 HD2 LYS A 69 10.335 -0.162 6.671 1.00 21.20 H new ATOM 0 HD3 LYS A 69 11.676 -0.908 5.826 1.00 21.20 H new ATOM 0 HE2 LYS A 69 11.890 1.945 6.827 1.00 54.12 H new ATOM 0 HE3 LYS A 69 12.144 0.601 7.922 1.00 54.12 H new ATOM 0 HZ1 LYS A 69 14.203 1.398 7.021 1.00 33.01 H new ATOM 0 HZ2 LYS A 69 13.916 -0.191 6.497 1.00 33.01 H new ATOM 0 HZ3 LYS A 69 13.670 1.111 5.435 1.00 33.01 H new ATOM 977 N LEU A 70 7.331 -1.474 2.357 1.00 1.32 N ATOM 978 CA LEU A 70 6.159 -2.345 2.461 1.00 20.42 C ATOM 979 C LEU A 70 5.913 -3.060 1.125 1.00 55.22 C ATOM 980 O LEU A 70 4.792 -3.488 0.878 1.00 42.53 O ATOM 981 CB LEU A 70 4.931 -1.512 2.929 1.00 55.45 C ATOM 982 CG LEU A 70 3.868 -2.158 3.844 1.00 40.24 C ATOM 983 CD1 LEU A 70 3.077 -3.322 3.246 1.00 4.13 C ATOM 984 CD2 LEU A 70 4.451 -2.564 5.201 1.00 51.43 C ATOM 0 H LEU A 70 7.125 -0.594 1.884 1.00 1.32 H new ATOM 0 HA LEU A 70 6.333 -3.120 3.208 1.00 20.42 H new ATOM 0 HB2 LEU A 70 5.313 -0.632 3.446 1.00 55.45 H new ATOM 0 HB3 LEU A 70 4.418 -1.158 2.035 1.00 55.45 H new ATOM 0 HG LEU A 70 3.141 -1.356 3.973 1.00 40.24 H new ATOM 0 HD11 LEU A 70 2.362 -3.692 3.981 1.00 4.13 H new ATOM 0 HD12 LEU A 70 2.542 -2.981 2.360 1.00 4.13 H new ATOM 0 HD13 LEU A 70 3.762 -4.124 2.970 1.00 4.13 H new ATOM 0 HD21 LEU A 70 3.669 -3.014 5.813 1.00 51.43 H new ATOM 0 HD22 LEU A 70 5.255 -3.285 5.051 1.00 51.43 H new ATOM 0 HD23 LEU A 70 4.845 -1.682 5.706 1.00 51.43 H new ATOM 995 N ASP A 71 6.913 -3.215 0.247 1.00 21.42 N ATOM 996 CA ASP A 71 6.786 -4.001 -0.989 1.00 34.03 C ATOM 997 C ASP A 71 7.419 -5.386 -0.850 1.00 74.14 C ATOM 998 O ASP A 71 8.342 -5.579 -0.051 1.00 43.14 O ATOM 999 CB ASP A 71 7.368 -3.239 -2.193 1.00 54.23 C ATOM 1000 CG ASP A 71 7.305 -4.058 -3.491 1.00 15.20 C ATOM 1001 OD1 ASP A 71 6.231 -4.621 -3.786 1.00 13.42 O ATOM 1002 OD2 ASP A 71 8.319 -4.188 -4.213 1.00 72.15 O ATOM 0 H ASP A 71 7.835 -2.798 0.374 1.00 21.42 H new ATOM 0 HA ASP A 71 5.722 -4.151 -1.170 1.00 34.03 H new ATOM 0 HB2 ASP A 71 6.820 -2.306 -2.328 1.00 54.23 H new ATOM 0 HB3 ASP A 71 8.404 -2.973 -1.985 1.00 54.23 H new ATOM 1006 N ASN A 72 6.944 -6.346 -1.654 1.00 40.31 N ATOM 1007 CA ASN A 72 7.372 -7.739 -1.746 1.00 43.31 C ATOM 1008 C ASN A 72 7.124 -8.530 -0.451 1.00 14.23 C ATOM 1009 O ASN A 72 7.735 -9.577 -0.237 1.00 62.32 O ATOM 1010 CB ASN A 72 8.837 -7.784 -2.209 1.00 74.15 C ATOM 1011 CG ASN A 72 9.200 -9.099 -2.861 1.00 32.53 C ATOM 1012 OD1 ASN A 72 8.599 -9.492 -3.858 1.00 53.31 O ATOM 1013 ND2 ASN A 72 10.252 -9.743 -2.408 1.00 2.32 N ATOM 0 H ASN A 72 6.188 -6.147 -2.309 1.00 40.31 H new ATOM 0 HA ASN A 72 6.757 -8.245 -2.491 1.00 43.31 H new ATOM 0 HB2 ASN A 72 9.017 -6.972 -2.913 1.00 74.15 H new ATOM 0 HB3 ASN A 72 9.490 -7.614 -1.353 1.00 74.15 H new ATOM 0 HD21 ASN A 72 10.581 -10.582 -2.885 1.00 2.32 H new ATOM 0 HD22 ASN A 72 10.740 -9.404 -1.579 1.00 2.32 H new ATOM 1019 N THR A 73 6.307 -7.998 0.462 1.00 63.15 N ATOM 1020 CA THR A 73 6.132 -8.507 1.820 1.00 2.10 C ATOM 1021 C THR A 73 5.264 -9.770 1.821 1.00 32.41 C ATOM 1022 O THR A 73 4.679 -10.135 0.797 1.00 11.13 O ATOM 1023 CB THR A 73 5.537 -7.401 2.724 1.00 41.44 C ATOM 1024 OG1 THR A 73 4.199 -7.059 2.391 1.00 32.32 O ATOM 1025 CG2 THR A 73 6.358 -6.106 2.678 1.00 73.43 C ATOM 0 H THR A 73 5.733 -7.177 0.268 1.00 63.15 H new ATOM 0 HA THR A 73 7.105 -8.787 2.224 1.00 2.10 H new ATOM 0 HB THR A 73 5.563 -7.837 3.723 1.00 41.44 H new ATOM 0 HG1 THR A 73 3.611 -7.822 2.574 1.00 32.32 H new ATOM 0 HG21 THR A 73 5.900 -5.361 3.329 1.00 73.43 H new ATOM 0 HG22 THR A 73 7.374 -6.307 3.017 1.00 73.43 H new ATOM 0 HG23 THR A 73 6.384 -5.728 1.656 1.00 73.43 H new ATOM 1033 N LYS A 74 5.095 -10.411 2.985 1.00 74.33 N ATOM 1034 CA LYS A 74 3.926 -11.264 3.207 1.00 34.33 C ATOM 1035 C LYS A 74 2.668 -10.387 3.238 1.00 64.24 C ATOM 1036 O LYS A 74 2.771 -9.159 3.323 1.00 34.40 O ATOM 1037 CB LYS A 74 4.063 -12.043 4.530 1.00 31.44 C ATOM 1038 CG LYS A 74 3.457 -13.457 4.447 1.00 73.23 C ATOM 1039 CD LYS A 74 4.447 -14.426 3.782 1.00 31.00 C ATOM 1040 CE LYS A 74 4.143 -15.892 4.089 1.00 20.31 C ATOM 1041 NZ LYS A 74 5.253 -16.789 3.722 1.00 11.54 N ATOM 0 H LYS A 74 5.741 -10.356 3.772 1.00 74.33 H new ATOM 0 HA LYS A 74 3.851 -11.988 2.396 1.00 34.33 H new ATOM 0 HB2 LYS A 74 5.117 -12.118 4.796 1.00 31.44 H new ATOM 0 HB3 LYS A 74 3.571 -11.487 5.328 1.00 31.44 H new ATOM 0 HG2 LYS A 74 3.207 -13.812 5.447 1.00 73.23 H new ATOM 0 HG3 LYS A 74 2.528 -13.429 3.878 1.00 73.23 H new ATOM 0 HD2 LYS A 74 4.426 -14.274 2.703 1.00 31.00 H new ATOM 0 HD3 LYS A 74 5.457 -14.192 4.117 1.00 31.00 H new ATOM 0 HE2 LYS A 74 3.930 -16.000 5.152 1.00 20.31 H new ATOM 0 HE3 LYS A 74 3.244 -16.193 3.551 1.00 20.31 H new ATOM 0 HZ1 LYS A 74 4.996 -17.771 3.950 1.00 11.54 H new ATOM 0 HZ2 LYS A 74 5.442 -16.709 2.702 1.00 11.54 H new ATOM 0 HZ3 LYS A 74 6.106 -16.522 4.254 1.00 11.54 H new ATOM 1051 N PHE A 75 1.493 -11.008 3.245 1.00 34.20 N ATOM 1052 CA PHE A 75 0.231 -10.370 3.561 1.00 32.11 C ATOM 1053 C PHE A 75 -0.709 -11.386 4.194 1.00 22.21 C ATOM 1054 O PHE A 75 -0.918 -12.443 3.603 1.00 41.23 O ATOM 1055 CB PHE A 75 -0.383 -9.817 2.273 1.00 64.41 C ATOM 1056 CG PHE A 75 -1.782 -9.296 2.483 1.00 15.51 C ATOM 1057 CD1 PHE A 75 -1.986 -8.057 3.113 1.00 41.42 C ATOM 1058 CD2 PHE A 75 -2.873 -10.129 2.186 1.00 55.23 C ATOM 1059 CE1 PHE A 75 -3.278 -7.697 3.523 1.00 74.04 C ATOM 1060 CE2 PHE A 75 -4.169 -9.749 2.556 1.00 2.30 C ATOM 1061 CZ PHE A 75 -4.366 -8.545 3.255 1.00 44.54 C ATOM 0 H PHE A 75 1.396 -11.999 3.024 1.00 34.20 H new ATOM 0 HA PHE A 75 0.393 -9.554 4.265 1.00 32.11 H new ATOM 0 HB2 PHE A 75 0.247 -9.015 1.888 1.00 64.41 H new ATOM 0 HB3 PHE A 75 -0.400 -10.601 1.516 1.00 64.41 H new ATOM 0 HD1 PHE A 75 -1.155 -7.388 3.280 1.00 41.42 H new ATOM 0 HD2 PHE A 75 -2.712 -11.065 1.671 1.00 55.23 H new ATOM 0 HE1 PHE A 75 -3.437 -6.766 4.046 1.00 74.04 H new ATOM 0 HE2 PHE A 75 -5.012 -10.377 2.306 1.00 2.30 H new ATOM 0 HZ PHE A 75 -5.357 -8.271 3.587 1.00 44.54 H new ATOM 1070 N ARG A 76 -1.265 -11.083 5.370 1.00 43.11 N ATOM 1071 CA ARG A 76 -2.281 -11.879 6.058 1.00 2.12 C ATOM 1072 C ARG A 76 -3.684 -11.579 5.526 1.00 2.33 C ATOM 1073 O ARG A 76 -4.143 -10.448 5.683 1.00 34.21 O ATOM 1074 CB ARG A 76 -2.264 -11.508 7.550 1.00 64.02 C ATOM 1075 CG ARG A 76 -1.146 -12.161 8.366 1.00 24.03 C ATOM 1076 CD ARG A 76 -1.250 -11.677 9.816 1.00 44.15 C ATOM 1077 NE ARG A 76 -0.407 -12.480 10.714 1.00 13.31 N ATOM 1078 CZ ARG A 76 -0.812 -13.520 11.457 1.00 23.43 C ATOM 1079 NH1 ARG A 76 -2.042 -14.010 11.352 1.00 61.32 N ATOM 1080 NH2 ARG A 76 0.040 -14.090 12.297 1.00 75.25 N ATOM 0 H ARG A 76 -1.008 -10.243 5.888 1.00 43.11 H new ATOM 0 HA ARG A 76 -2.054 -12.933 5.895 1.00 2.12 H new ATOM 0 HB2 ARG A 76 -2.173 -10.425 7.639 1.00 64.02 H new ATOM 0 HB3 ARG A 76 -3.223 -11.785 7.989 1.00 64.02 H new ATOM 0 HG2 ARG A 76 -1.231 -13.247 8.323 1.00 24.03 H new ATOM 0 HG3 ARG A 76 -0.173 -11.901 7.950 1.00 24.03 H new ATOM 0 HD2 ARG A 76 -0.951 -10.630 9.874 1.00 44.15 H new ATOM 0 HD3 ARG A 76 -2.288 -11.730 10.145 1.00 44.15 H new ATOM 0 HE ARG A 76 0.578 -12.222 10.778 1.00 13.31 H new ATOM 0 HH11 ARG A 76 -2.702 -13.594 10.695 1.00 61.32 H new ATOM 0 HH12 ARG A 76 -2.326 -14.802 11.928 1.00 61.32 H new ATOM 0 HH21 ARG A 76 0.994 -13.737 12.374 1.00 75.25 H new ATOM 0 HH22 ARG A 76 -0.258 -14.882 12.867 1.00 75.25 H new ATOM 1091 N SER A 77 -4.397 -12.576 4.993 1.00 43.53 N ATOM 1092 CA SER A 77 -5.862 -12.533 4.973 1.00 42.21 C ATOM 1093 C SER A 77 -6.382 -12.858 6.385 1.00 12.13 C ATOM 1094 O SER A 77 -5.579 -13.069 7.299 1.00 72.01 O ATOM 1095 CB SER A 77 -6.362 -13.563 3.955 1.00 10.42 C ATOM 1096 OG SER A 77 -5.951 -14.851 4.355 1.00 61.31 O ATOM 0 H SER A 77 -3.990 -13.413 4.575 1.00 43.53 H new ATOM 0 HA SER A 77 -6.225 -11.546 4.685 1.00 42.21 H new ATOM 0 HB2 SER A 77 -7.449 -13.522 3.883 1.00 10.42 H new ATOM 0 HB3 SER A 77 -5.968 -13.334 2.965 1.00 10.42 H new ATOM 0 HG SER A 77 -5.128 -15.094 3.881 1.00 61.31 H new ATOM 1101 N HIS A 78 -7.694 -13.031 6.568 1.00 32.20 N ATOM 1102 CA HIS A 78 -8.238 -13.638 7.780 1.00 42.32 C ATOM 1103 C HIS A 78 -8.340 -15.167 7.633 1.00 4.32 C ATOM 1104 O HIS A 78 -8.623 -15.861 8.611 1.00 11.41 O ATOM 1105 CB HIS A 78 -9.602 -13.008 8.113 1.00 10.11 C ATOM 1106 CG HIS A 78 -10.078 -13.181 9.539 1.00 71.14 C ATOM 1107 ND1 HIS A 78 -11.257 -12.688 10.048 1.00 21.03 N ATOM 1108 CD2 HIS A 78 -9.415 -13.786 10.574 1.00 11.44 C ATOM 1109 CE1 HIS A 78 -11.322 -13.029 11.347 1.00 14.41 C ATOM 1110 NE2 HIS A 78 -10.229 -13.722 11.707 1.00 70.14 N ATOM 0 H HIS A 78 -8.401 -12.756 5.886 1.00 32.20 H new ATOM 0 HA HIS A 78 -7.559 -13.441 8.610 1.00 42.32 H new ATOM 0 HB2 HIS A 78 -9.551 -11.941 7.894 1.00 10.11 H new ATOM 0 HB3 HIS A 78 -10.351 -13.435 7.446 1.00 10.11 H new ATOM 0 HD2 HIS A 78 -8.434 -14.234 10.523 1.00 11.44 H new ATOM 0 HE1 HIS A 78 -12.139 -12.780 12.008 1.00 14.41 H new ATOM 0 HE2 HIS A 78 -10.033 -14.122 12.625 1.00 70.14 H new ATOM 1117 N GLU A 79 -8.105 -15.726 6.440 1.00 50.21 N ATOM 1118 CA GLU A 79 -8.429 -17.110 6.112 1.00 72.13 C ATOM 1119 C GLU A 79 -7.442 -18.128 6.697 1.00 1.13 C ATOM 1120 O GLU A 79 -7.581 -19.328 6.467 1.00 11.23 O ATOM 1121 CB GLU A 79 -8.700 -17.233 4.604 1.00 61.41 C ATOM 1122 CG GLU A 79 -9.720 -18.334 4.290 1.00 54.22 C ATOM 1123 CD GLU A 79 -10.049 -18.386 2.801 1.00 73.34 C ATOM 1124 OE1 GLU A 79 -9.155 -18.731 1.990 1.00 10.52 O ATOM 1125 OE2 GLU A 79 -11.192 -18.034 2.428 1.00 63.13 O ATOM 0 H GLU A 79 -7.677 -15.217 5.666 1.00 50.21 H new ATOM 0 HA GLU A 79 -9.355 -17.386 6.616 1.00 72.13 H new ATOM 0 HB2 GLU A 79 -9.067 -16.280 4.223 1.00 61.41 H new ATOM 0 HB3 GLU A 79 -7.766 -17.446 4.084 1.00 61.41 H new ATOM 0 HG2 GLU A 79 -9.326 -19.298 4.610 1.00 54.22 H new ATOM 0 HG3 GLU A 79 -10.633 -18.158 4.859 1.00 54.22 H new ATOM 1130 N GLY A 80 -6.490 -17.672 7.513 1.00 74.15 N ATOM 1131 CA GLY A 80 -5.477 -18.505 8.134 1.00 60.02 C ATOM 1132 C GLY A 80 -4.314 -18.740 7.185 1.00 13.10 C ATOM 1133 O GLY A 80 -3.514 -19.651 7.395 1.00 44.53 O ATOM 0 H GLY A 80 -6.406 -16.686 7.762 1.00 74.15 H new ATOM 0 HA2 GLY A 80 -5.117 -18.029 9.046 1.00 60.02 H new ATOM 0 HA3 GLY A 80 -5.914 -19.461 8.424 1.00 60.02 H new ATOM 1137 N GLU A 81 -4.207 -17.923 6.143 1.00 11.23 N ATOM 1138 CA GLU A 81 -3.219 -18.033 5.102 1.00 4.32 C ATOM 1139 C GLU A 81 -2.605 -16.665 4.865 1.00 74.34 C ATOM 1140 O GLU A 81 -3.074 -15.650 5.399 1.00 24.30 O ATOM 1141 CB GLU A 81 -3.867 -18.674 3.871 1.00 51.32 C ATOM 1142 CG GLU A 81 -5.104 -17.955 3.300 1.00 3.34 C ATOM 1143 CD GLU A 81 -4.716 -16.930 2.227 1.00 21.03 C ATOM 1144 OE1 GLU A 81 -4.374 -15.778 2.577 1.00 42.13 O ATOM 1145 OE2 GLU A 81 -4.649 -17.311 1.037 1.00 42.53 O ATOM 0 H GLU A 81 -4.839 -17.135 6.005 1.00 11.23 H new ATOM 0 HA GLU A 81 -2.393 -18.688 5.379 1.00 4.32 H new ATOM 0 HB2 GLU A 81 -3.116 -18.740 3.084 1.00 51.32 H new ATOM 0 HB3 GLU A 81 -4.152 -19.695 4.126 1.00 51.32 H new ATOM 0 HG2 GLU A 81 -5.787 -18.689 2.873 1.00 3.34 H new ATOM 0 HG3 GLU A 81 -5.639 -17.454 4.107 1.00 3.34 H new ATOM 1150 N THR A 82 -1.499 -16.649 4.128 1.00 33.01 N ATOM 1151 CA THR A 82 -0.773 -15.430 3.861 1.00 44.14 C ATOM 1152 C THR A 82 -0.165 -15.529 2.466 1.00 15.52 C ATOM 1153 O THR A 82 0.528 -16.506 2.162 1.00 52.35 O ATOM 1154 CB THR A 82 0.291 -15.161 4.947 1.00 63.45 C ATOM 1155 OG1 THR A 82 1.357 -16.079 4.848 1.00 44.43 O ATOM 1156 CG2 THR A 82 -0.153 -15.336 6.395 1.00 31.01 C ATOM 0 H THR A 82 -1.089 -17.481 3.704 1.00 33.01 H new ATOM 0 HA THR A 82 -1.451 -14.577 3.892 1.00 44.14 H new ATOM 0 HB THR A 82 0.540 -14.118 4.752 1.00 63.45 H new ATOM 0 HG1 THR A 82 1.639 -16.351 5.746 1.00 44.43 H new ATOM 0 HG21 THR A 82 0.682 -15.119 7.061 1.00 31.01 H new ATOM 0 HG22 THR A 82 -0.975 -14.652 6.609 1.00 31.01 H new ATOM 0 HG23 THR A 82 -0.485 -16.362 6.552 1.00 31.01 H new ATOM 1164 N ALA A 83 -0.394 -14.523 1.629 1.00 40.15 N ATOM 1165 CA ALA A 83 0.228 -14.437 0.313 1.00 55.25 C ATOM 1166 C ALA A 83 1.587 -13.754 0.472 1.00 3.42 C ATOM 1167 O ALA A 83 1.900 -13.263 1.559 1.00 54.12 O ATOM 1168 CB ALA A 83 -0.681 -13.652 -0.637 1.00 3.13 C ATOM 0 H ALA A 83 -1.016 -13.744 1.844 1.00 40.15 H new ATOM 0 HA ALA A 83 0.373 -15.430 -0.113 1.00 55.25 H new ATOM 0 HB1 ALA A 83 -0.213 -13.590 -1.620 1.00 3.13 H new ATOM 0 HB2 ALA A 83 -1.642 -14.160 -0.724 1.00 3.13 H new ATOM 0 HB3 ALA A 83 -0.836 -12.647 -0.245 1.00 3.13 H new ATOM 1174 N TYR A 84 2.373 -13.647 -0.597 1.00 71.01 N ATOM 1175 CA TYR A 84 3.196 -12.469 -0.768 1.00 42.53 C ATOM 1176 C TYR A 84 2.367 -11.490 -1.599 1.00 40.43 C ATOM 1177 O TYR A 84 1.478 -11.909 -2.341 1.00 61.44 O ATOM 1178 CB TYR A 84 4.528 -12.823 -1.438 1.00 54.51 C ATOM 1179 CG TYR A 84 4.470 -12.967 -2.946 1.00 75.21 C ATOM 1180 CD1 TYR A 84 4.013 -14.169 -3.520 1.00 12.50 C ATOM 1181 CD2 TYR A 84 4.822 -11.879 -3.772 1.00 34.22 C ATOM 1182 CE1 TYR A 84 3.882 -14.279 -4.914 1.00 64.11 C ATOM 1183 CE2 TYR A 84 4.698 -11.989 -5.168 1.00 51.05 C ATOM 1184 CZ TYR A 84 4.212 -13.184 -5.744 1.00 14.32 C ATOM 1185 OH TYR A 84 4.077 -13.275 -7.094 1.00 62.45 O ATOM 0 H TYR A 84 2.452 -14.346 -1.336 1.00 71.01 H new ATOM 0 HA TYR A 84 3.464 -12.020 0.189 1.00 42.53 H new ATOM 0 HB2 TYR A 84 5.258 -12.053 -1.190 1.00 54.51 H new ATOM 0 HB3 TYR A 84 4.894 -13.758 -1.013 1.00 54.51 H new ATOM 0 HD1 TYR A 84 3.763 -15.008 -2.887 1.00 12.50 H new ATOM 0 HD2 TYR A 84 5.186 -10.962 -3.332 1.00 34.22 H new ATOM 0 HE1 TYR A 84 3.529 -15.201 -5.352 1.00 64.11 H new ATOM 0 HE2 TYR A 84 4.975 -11.159 -5.801 1.00 51.05 H new ATOM 0 HH TYR A 84 4.348 -12.429 -7.508 1.00 62.45 H new ATOM 1194 N ILE A 85 2.662 -10.202 -1.504 1.00 63.11 N ATOM 1195 CA ILE A 85 2.043 -9.162 -2.318 1.00 62.44 C ATOM 1196 C ILE A 85 3.158 -8.291 -2.875 1.00 2.23 C ATOM 1197 O ILE A 85 4.334 -8.442 -2.530 1.00 64.43 O ATOM 1198 CB ILE A 85 0.984 -8.368 -1.517 1.00 72.15 C ATOM 1199 CG1 ILE A 85 1.615 -7.724 -0.272 1.00 31.14 C ATOM 1200 CG2 ILE A 85 -0.225 -9.266 -1.203 1.00 12.53 C ATOM 1201 CD1 ILE A 85 0.751 -6.668 0.418 1.00 12.32 C ATOM 0 H ILE A 85 3.353 -9.841 -0.846 1.00 63.11 H new ATOM 0 HA ILE A 85 1.489 -9.599 -3.149 1.00 62.44 H new ATOM 0 HB ILE A 85 0.608 -7.543 -2.121 1.00 72.15 H new ATOM 0 HG12 ILE A 85 1.846 -8.510 0.447 1.00 31.14 H new ATOM 0 HG13 ILE A 85 2.562 -7.266 -0.559 1.00 31.14 H new ATOM 0 HG21 ILE A 85 -0.964 -8.697 -0.639 1.00 12.53 H new ATOM 0 HG22 ILE A 85 -0.670 -9.616 -2.134 1.00 12.53 H new ATOM 0 HG23 ILE A 85 0.101 -10.122 -0.613 1.00 12.53 H new ATOM 0 HD11 ILE A 85 1.282 -6.273 1.284 1.00 12.32 H new ATOM 0 HD12 ILE A 85 0.541 -5.857 -0.280 1.00 12.32 H new ATOM 0 HD13 ILE A 85 -0.186 -7.120 0.742 1.00 12.32 H new ATOM 1212 N ARG A 86 2.778 -7.368 -3.747 1.00 61.12 N ATOM 1213 CA ARG A 86 3.622 -6.286 -4.213 1.00 64.13 C ATOM 1214 C ARG A 86 2.839 -4.997 -4.037 1.00 63.25 C ATOM 1215 O ARG A 86 1.609 -5.018 -4.146 1.00 42.25 O ATOM 1216 CB ARG A 86 3.981 -6.510 -5.683 1.00 35.54 C ATOM 1217 CG ARG A 86 4.790 -7.781 -5.955 1.00 44.01 C ATOM 1218 CD ARG A 86 6.302 -7.543 -5.897 1.00 75.25 C ATOM 1219 NE ARG A 86 7.038 -8.765 -6.260 1.00 61.42 N ATOM 1220 CZ ARG A 86 7.141 -9.293 -7.488 1.00 4.03 C ATOM 1221 NH1 ARG A 86 6.583 -8.697 -8.538 1.00 72.43 N ATOM 1222 NH2 ARG A 86 7.804 -10.422 -7.666 1.00 63.41 N ATOM 0 H ARG A 86 1.845 -7.354 -4.160 1.00 61.12 H new ATOM 0 HA ARG A 86 4.553 -6.238 -3.648 1.00 64.13 H new ATOM 0 HB2 ARG A 86 3.061 -6.549 -6.266 1.00 35.54 H new ATOM 0 HB3 ARG A 86 4.548 -5.651 -6.040 1.00 35.54 H new ATOM 0 HG2 ARG A 86 4.518 -8.543 -5.225 1.00 44.01 H new ATOM 0 HG3 ARG A 86 4.525 -8.172 -6.937 1.00 44.01 H new ATOM 0 HD2 ARG A 86 6.574 -6.734 -6.576 1.00 75.25 H new ATOM 0 HD3 ARG A 86 6.587 -7.226 -4.894 1.00 75.25 H new ATOM 0 HE ARG A 86 7.515 -9.257 -5.505 1.00 61.42 H new ATOM 0 HH11 ARG A 86 6.068 -7.825 -8.415 1.00 72.43 H new ATOM 0 HH12 ARG A 86 6.670 -9.112 -9.466 1.00 72.43 H new ATOM 0 HH21 ARG A 86 8.236 -10.890 -6.870 1.00 63.41 H new ATOM 0 HH22 ARG A 86 7.883 -10.825 -8.600 1.00 63.41 H new ATOM 1233 N VAL A 87 3.537 -3.895 -3.813 1.00 71.01 N ATOM 1234 CA VAL A 87 2.993 -2.560 -3.628 1.00 23.14 C ATOM 1235 C VAL A 87 3.620 -1.654 -4.684 1.00 55.14 C ATOM 1236 O VAL A 87 4.823 -1.709 -4.932 1.00 42.42 O ATOM 1237 CB VAL A 87 3.269 -2.086 -2.182 1.00 75.44 C ATOM 1238 CG1 VAL A 87 2.865 -0.621 -1.955 1.00 24.14 C ATOM 1239 CG2 VAL A 87 2.490 -2.955 -1.183 1.00 32.24 C ATOM 0 H VAL A 87 4.555 -3.910 -3.752 1.00 71.01 H new ATOM 0 HA VAL A 87 1.911 -2.539 -3.758 1.00 23.14 H new ATOM 0 HB VAL A 87 4.344 -2.178 -2.027 1.00 75.44 H new ATOM 0 HG11 VAL A 87 3.080 -0.340 -0.924 1.00 24.14 H new ATOM 0 HG12 VAL A 87 3.429 0.021 -2.631 1.00 24.14 H new ATOM 0 HG13 VAL A 87 1.799 -0.503 -2.148 1.00 24.14 H new ATOM 0 HG21 VAL A 87 2.692 -2.612 -0.168 1.00 32.24 H new ATOM 0 HG22 VAL A 87 1.422 -2.876 -1.387 1.00 32.24 H new ATOM 0 HG23 VAL A 87 2.803 -3.994 -1.284 1.00 32.24 H new ATOM 1249 N LYS A 88 2.801 -0.799 -5.295 1.00 40.33 N ATOM 1250 CA LYS A 88 3.217 0.222 -6.250 1.00 0.34 C ATOM 1251 C LYS A 88 2.359 1.463 -6.050 1.00 52.24 C ATOM 1252 O LYS A 88 1.248 1.361 -5.533 1.00 62.25 O ATOM 1253 CB LYS A 88 3.079 -0.290 -7.694 1.00 33.54 C ATOM 1254 CG LYS A 88 1.809 -1.116 -7.965 1.00 22.32 C ATOM 1255 CD LYS A 88 1.264 -0.997 -9.396 1.00 12.34 C ATOM 1256 CE LYS A 88 2.227 -1.518 -10.469 1.00 53.32 C ATOM 1257 NZ LYS A 88 3.139 -0.478 -10.994 1.00 53.31 N ATOM 0 H LYS A 88 1.794 -0.800 -5.131 1.00 40.33 H new ATOM 0 HA LYS A 88 4.266 0.465 -6.080 1.00 0.34 H new ATOM 0 HB2 LYS A 88 3.092 0.564 -8.371 1.00 33.54 H new ATOM 0 HB3 LYS A 88 3.950 -0.899 -7.934 1.00 33.54 H new ATOM 0 HG2 LYS A 88 2.022 -2.165 -7.757 1.00 22.32 H new ATOM 0 HG3 LYS A 88 1.032 -0.804 -7.267 1.00 22.32 H new ATOM 0 HD2 LYS A 88 0.326 -1.548 -9.465 1.00 12.34 H new ATOM 0 HD3 LYS A 88 1.036 0.049 -9.602 1.00 12.34 H new ATOM 0 HE2 LYS A 88 2.819 -2.333 -10.051 1.00 53.32 H new ATOM 0 HE3 LYS A 88 1.649 -1.934 -11.294 1.00 53.32 H new ATOM 0 HZ1 LYS A 88 3.605 -0.828 -11.856 1.00 53.31 H new ATOM 0 HZ2 LYS A 88 2.595 0.380 -11.218 1.00 53.31 H new ATOM 0 HZ3 LYS A 88 3.859 -0.254 -10.278 1.00 53.31 H new ATOM 1267 N VAL A 89 2.844 2.616 -6.500 1.00 32.24 N ATOM 1268 CA VAL A 89 2.018 3.787 -6.727 1.00 42.21 C ATOM 1269 C VAL A 89 1.151 3.475 -7.943 1.00 35.53 C ATOM 1270 O VAL A 89 1.549 2.718 -8.837 1.00 31.42 O ATOM 1271 CB VAL A 89 2.893 5.040 -6.946 1.00 42.14 C ATOM 1272 CG1 VAL A 89 2.065 6.332 -6.893 1.00 64.51 C ATOM 1273 CG2 VAL A 89 4.011 5.151 -5.899 1.00 23.23 C ATOM 0 H VAL A 89 3.830 2.761 -6.718 1.00 32.24 H new ATOM 0 HA VAL A 89 1.391 4.008 -5.863 1.00 42.21 H new ATOM 0 HB VAL A 89 3.330 4.922 -7.938 1.00 42.14 H new ATOM 0 HG11 VAL A 89 2.719 7.190 -7.052 1.00 64.51 H new ATOM 0 HG12 VAL A 89 1.303 6.308 -7.672 1.00 64.51 H new ATOM 0 HG13 VAL A 89 1.585 6.417 -5.918 1.00 64.51 H new ATOM 0 HG21 VAL A 89 4.602 6.047 -6.091 1.00 23.23 H new ATOM 0 HG22 VAL A 89 3.572 5.212 -4.903 1.00 23.23 H new ATOM 0 HG23 VAL A 89 4.654 4.273 -5.959 1.00 23.23 H new ATOM 1283 N ASP A 90 -0.034 4.066 -7.957 1.00 52.32 N ATOM 1284 CA ASP A 90 -0.951 4.034 -9.089 1.00 75.41 C ATOM 1285 C ASP A 90 -0.331 4.735 -10.295 1.00 4.22 C ATOM 1286 O ASP A 90 -0.033 4.035 -11.287 1.00 74.22 O ATOM 1287 CB ASP A 90 -2.313 4.630 -8.711 1.00 51.52 C ATOM 1288 CG ASP A 90 -3.206 4.790 -9.953 1.00 4.21 C ATOM 1289 OD1 ASP A 90 -3.622 3.760 -10.544 1.00 10.14 O ATOM 1290 OD2 ASP A 90 -3.515 5.951 -10.317 1.00 62.21 O ATOM 0 H ASP A 90 -0.395 4.594 -7.163 1.00 52.32 H new ATOM 0 HA ASP A 90 -1.127 2.995 -9.368 1.00 75.41 H new ATOM 0 HB2 ASP A 90 -2.807 3.986 -7.984 1.00 51.52 H new ATOM 0 HB3 ASP A 90 -2.170 5.599 -8.233 1.00 51.52 H new