USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=21 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 48 TYR OH : rot 30:sc= 0.00874 USER MOD Set 1.2: A 52 THR OG1 : rot 96:sc= 0.997 USER MOD Single : A 14 SER OG : rot 28:sc= 0.223 USER MOD Single : A 16 ASN :FLIP amide:sc= -0.0992 F(o=-0.81,f=-0.099) USER MOD Single : A 21 SER OG : rot 180:sc=-0.00227 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.257 F(o=-0.83,f=-0.26) USER MOD Single : A 33 LYS NZ :NH3+ -160:sc= -0.0106 (180deg=-0.178) USER MOD Single : A 35 HIS : no HD1:sc= -0.576 K(o=-0.58,f=-3.4!) USER MOD Single : A 36 MET CE :methyl -152:sc= -0.0251 (180deg=-1.53) USER MOD Single : A 43 CYS SG : rot -39:sc= 0.00631 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -173:sc= 1.27 (180deg=1.24) USER MOD Single : A 63 MET CE :methyl 169:sc= -0.707 (180deg=-1.14) USER MOD Single : A 64 THR OG1 : rot 65:sc= 1.29 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 :FLIP amide:sc= 0.538 F(o=0,f=0.54) USER MOD Single : A 73 THR OG1 : rot 86:sc= 0.54 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 SER OG : rot 128:sc= 0.895 USER MOD Single : A 78 HIS : no HD1:sc= -0.227 X(o=-0.23,f=-0.4) USER MOD Single : A 82 THR OG1 : rot 20:sc= 0.0163 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 14 -5.269 10.890 -6.632 1.00 2.22 N ATOM 180 CA SER A 14 -4.191 11.866 -6.574 1.00 61.53 C ATOM 181 C SER A 14 -2.826 11.159 -6.539 1.00 62.34 C ATOM 182 O SER A 14 -2.723 9.932 -6.597 1.00 62.22 O ATOM 183 CB SER A 14 -4.414 12.792 -5.372 1.00 33.50 C ATOM 184 OG SER A 14 -5.726 13.331 -5.402 1.00 13.34 O ATOM 0 HA SER A 14 -4.193 12.483 -7.472 1.00 61.53 H new ATOM 0 HB2 SER A 14 -4.262 12.239 -4.445 1.00 33.50 H new ATOM 0 HB3 SER A 14 -3.682 13.599 -5.385 1.00 33.50 H new ATOM 0 HG SER A 14 -6.326 12.706 -5.860 1.00 13.34 H new ATOM 189 N GLU A 15 -1.764 11.953 -6.400 1.00 33.24 N ATOM 190 CA GLU A 15 -0.376 11.576 -6.128 1.00 13.14 C ATOM 191 C GLU A 15 -0.194 10.879 -4.761 1.00 40.14 C ATOM 192 O GLU A 15 0.889 10.935 -4.177 1.00 35.22 O ATOM 193 CB GLU A 15 0.447 12.883 -6.194 1.00 21.44 C ATOM 194 CG GLU A 15 0.756 13.337 -7.624 1.00 15.21 C ATOM 195 CD GLU A 15 1.768 12.459 -8.361 1.00 4.20 C ATOM 196 OE1 GLU A 15 2.523 11.687 -7.730 1.00 60.55 O ATOM 197 OE2 GLU A 15 1.859 12.593 -9.601 1.00 0.44 O ATOM 0 H GLU A 15 -1.861 12.965 -6.482 1.00 33.24 H new ATOM 0 HA GLU A 15 -0.042 10.845 -6.864 1.00 13.14 H new ATOM 0 HB2 GLU A 15 -0.099 13.674 -5.680 1.00 21.44 H new ATOM 0 HB3 GLU A 15 1.384 12.741 -5.656 1.00 21.44 H new ATOM 0 HG2 GLU A 15 -0.173 13.357 -8.194 1.00 15.21 H new ATOM 0 HG3 GLU A 15 1.134 14.359 -7.594 1.00 15.21 H new ATOM 202 N ASN A 16 -1.236 10.303 -4.154 1.00 31.31 N ATOM 203 CA ASN A 16 -1.169 9.659 -2.837 1.00 33.43 C ATOM 204 C ASN A 16 -1.875 8.293 -2.925 1.00 51.31 C ATOM 205 O ASN A 16 -2.412 7.798 -1.934 1.00 21.53 O ATOM 206 CB ASN A 16 -1.676 10.584 -1.690 1.00 11.03 C ATOM 207 CG ASN A 16 -1.547 12.085 -1.966 1.00 13.14 C ATOM 208 OD1 ASN A 16 -0.358 12.594 -2.239 1.00 4.00 O flip ATOM 209 ND2 ASN A 16 -2.536 12.814 -1.969 1.00 35.12 N flip ATOM 0 H ASN A 16 -2.166 10.270 -4.571 1.00 31.31 H new ATOM 0 HA ASN A 16 -0.130 9.477 -2.563 1.00 33.43 H new ATOM 0 HB2 ASN A 16 -2.723 10.354 -1.494 1.00 11.03 H new ATOM 0 HB3 ASN A 16 -1.122 10.348 -0.781 1.00 11.03 H new ATOM 0 HD21 ASN A 16 -3.456 12.426 -1.759 1.00 35.12 H new ATOM 0 HD22 ASN A 16 -2.437 13.807 -2.181 1.00 35.12 H new ATOM 215 N ARG A 17 -1.881 7.672 -4.114 1.00 2.10 N ATOM 216 CA ARG A 17 -2.553 6.402 -4.388 1.00 2.24 C ATOM 217 C ARG A 17 -1.536 5.301 -4.681 1.00 63.34 C ATOM 218 O ARG A 17 -0.706 5.417 -5.585 1.00 20.51 O ATOM 219 CB ARG A 17 -3.545 6.545 -5.553 1.00 71.30 C ATOM 220 CG ARG A 17 -4.422 5.284 -5.613 1.00 13.04 C ATOM 221 CD ARG A 17 -5.299 5.251 -6.859 1.00 14.01 C ATOM 222 NE ARG A 17 -6.054 3.991 -6.935 1.00 35.15 N ATOM 223 CZ ARG A 17 -6.350 3.260 -8.019 1.00 33.31 C ATOM 224 NH1 ARG A 17 -6.074 3.669 -9.245 1.00 72.43 N ATOM 225 NH2 ARG A 17 -6.984 2.112 -7.867 1.00 44.33 N ATOM 0 H ARG A 17 -1.404 8.053 -4.931 1.00 2.10 H new ATOM 0 HA ARG A 17 -3.114 6.121 -3.497 1.00 2.24 H new ATOM 0 HB2 ARG A 17 -4.166 7.430 -5.414 1.00 71.30 H new ATOM 0 HB3 ARG A 17 -3.008 6.676 -6.492 1.00 71.30 H new ATOM 0 HG2 ARG A 17 -3.785 4.400 -5.596 1.00 13.04 H new ATOM 0 HG3 ARG A 17 -5.053 5.240 -4.725 1.00 13.04 H new ATOM 0 HD2 ARG A 17 -5.990 6.094 -6.845 1.00 14.01 H new ATOM 0 HD3 ARG A 17 -4.679 5.362 -7.748 1.00 14.01 H new ATOM 0 HE ARG A 17 -6.397 3.626 -6.047 1.00 35.15 H new ATOM 0 HH11 ARG A 17 -5.620 4.570 -9.392 1.00 72.43 H new ATOM 0 HH12 ARG A 17 -6.315 3.083 -10.044 1.00 72.43 H new ATOM 0 HH21 ARG A 17 -7.242 1.792 -6.934 1.00 44.33 H new ATOM 0 HH22 ARG A 17 -7.216 1.545 -8.683 1.00 44.33 H new ATOM 236 N VAL A 18 -1.685 4.174 -3.993 1.00 51.44 N ATOM 237 CA VAL A 18 -0.988 2.930 -4.284 1.00 43.23 C ATOM 238 C VAL A 18 -2.040 1.822 -4.397 1.00 1.02 C ATOM 239 O VAL A 18 -3.147 1.952 -3.881 1.00 32.51 O ATOM 240 CB VAL A 18 0.082 2.630 -3.199 1.00 34.52 C ATOM 241 CG1 VAL A 18 1.419 3.325 -3.483 1.00 71.42 C ATOM 242 CG2 VAL A 18 -0.355 3.024 -1.778 1.00 44.11 C ATOM 0 H VAL A 18 -2.314 4.101 -3.193 1.00 51.44 H new ATOM 0 HA VAL A 18 -0.444 3.000 -5.226 1.00 43.23 H new ATOM 0 HB VAL A 18 0.203 1.548 -3.247 1.00 34.52 H new ATOM 0 HG11 VAL A 18 2.130 3.081 -2.694 1.00 71.42 H new ATOM 0 HG12 VAL A 18 1.810 2.984 -4.442 1.00 71.42 H new ATOM 0 HG13 VAL A 18 1.268 4.404 -3.515 1.00 71.42 H new ATOM 0 HG21 VAL A 18 0.442 2.786 -1.073 1.00 44.11 H new ATOM 0 HG22 VAL A 18 -0.561 4.094 -1.744 1.00 44.11 H new ATOM 0 HG23 VAL A 18 -1.255 2.472 -1.508 1.00 44.11 H new ATOM 252 N VAL A 19 -1.708 0.714 -5.042 1.00 73.54 N ATOM 253 CA VAL A 19 -2.509 -0.491 -5.179 1.00 42.33 C ATOM 254 C VAL A 19 -1.657 -1.663 -4.649 1.00 14.43 C ATOM 255 O VAL A 19 -0.499 -1.461 -4.268 1.00 75.11 O ATOM 256 CB VAL A 19 -2.879 -0.667 -6.657 1.00 34.15 C ATOM 257 CG1 VAL A 19 -3.537 0.559 -7.303 1.00 40.10 C ATOM 258 CG2 VAL A 19 -1.684 -0.988 -7.519 1.00 72.52 C ATOM 0 H VAL A 19 -0.809 0.628 -5.516 1.00 73.54 H new ATOM 0 HA VAL A 19 -3.439 -0.442 -4.612 1.00 42.33 H new ATOM 0 HB VAL A 19 -3.591 -1.492 -6.623 1.00 34.15 H new ATOM 0 HG11 VAL A 19 -3.763 0.343 -8.347 1.00 40.10 H new ATOM 0 HG12 VAL A 19 -4.459 0.798 -6.774 1.00 40.10 H new ATOM 0 HG13 VAL A 19 -2.856 1.409 -7.248 1.00 40.10 H new ATOM 0 HG21 VAL A 19 -2.003 -1.102 -8.555 1.00 72.52 H new ATOM 0 HG22 VAL A 19 -0.958 -0.178 -7.450 1.00 72.52 H new ATOM 0 HG23 VAL A 19 -1.227 -1.916 -7.176 1.00 72.52 H new ATOM 268 N VAL A 20 -2.176 -2.890 -4.671 1.00 55.23 N ATOM 269 CA VAL A 20 -1.521 -4.115 -4.236 1.00 31.14 C ATOM 270 C VAL A 20 -1.801 -5.210 -5.283 1.00 23.44 C ATOM 271 O VAL A 20 -2.802 -5.147 -6.001 1.00 40.21 O ATOM 272 CB VAL A 20 -2.061 -4.466 -2.831 1.00 55.14 C ATOM 273 CG1 VAL A 20 -1.290 -5.633 -2.212 1.00 64.50 C ATOM 274 CG2 VAL A 20 -1.986 -3.283 -1.847 1.00 43.00 C ATOM 0 H VAL A 20 -3.121 -3.062 -5.014 1.00 55.23 H new ATOM 0 HA VAL A 20 -0.439 -4.009 -4.159 1.00 31.14 H new ATOM 0 HB VAL A 20 -3.106 -4.735 -2.987 1.00 55.14 H new ATOM 0 HG11 VAL A 20 -1.695 -5.854 -1.225 1.00 64.50 H new ATOM 0 HG12 VAL A 20 -1.387 -6.512 -2.849 1.00 64.50 H new ATOM 0 HG13 VAL A 20 -0.237 -5.366 -2.121 1.00 64.50 H new ATOM 0 HG21 VAL A 20 -2.379 -3.590 -0.878 1.00 43.00 H new ATOM 0 HG22 VAL A 20 -0.948 -2.969 -1.734 1.00 43.00 H new ATOM 0 HG23 VAL A 20 -2.577 -2.452 -2.231 1.00 43.00 H new ATOM 284 N SER A 21 -0.945 -6.232 -5.395 1.00 20.34 N ATOM 285 CA SER A 21 -1.118 -7.353 -6.320 1.00 24.35 C ATOM 286 C SER A 21 -0.548 -8.624 -5.696 1.00 64.21 C ATOM 287 O SER A 21 0.225 -8.538 -4.737 1.00 51.03 O ATOM 288 CB SER A 21 -0.414 -7.071 -7.656 1.00 64.21 C ATOM 289 OG SER A 21 -0.423 -5.692 -8.005 1.00 2.22 O ATOM 0 H SER A 21 -0.097 -6.302 -4.833 1.00 20.34 H new ATOM 0 HA SER A 21 -2.183 -7.484 -6.512 1.00 24.35 H new ATOM 0 HB2 SER A 21 0.617 -7.420 -7.598 1.00 64.21 H new ATOM 0 HB3 SER A 21 -0.900 -7.644 -8.446 1.00 64.21 H new ATOM 0 HG SER A 21 0.038 -5.568 -8.861 1.00 2.22 H new ATOM 294 N GLY A 22 -0.881 -9.793 -6.254 1.00 51.01 N ATOM 295 CA GLY A 22 -0.502 -11.094 -5.709 1.00 71.31 C ATOM 296 C GLY A 22 -1.374 -11.524 -4.523 1.00 72.52 C ATOM 297 O GLY A 22 -1.074 -12.526 -3.879 1.00 43.01 O ATOM 0 H GLY A 22 -1.430 -9.859 -7.111 1.00 51.01 H new ATOM 0 HA2 GLY A 22 -0.572 -11.845 -6.495 1.00 71.31 H new ATOM 0 HA3 GLY A 22 0.541 -11.060 -5.393 1.00 71.31 H new ATOM 301 N LEU A 23 -2.442 -10.781 -4.221 1.00 35.43 N ATOM 302 CA LEU A 23 -3.294 -10.973 -3.050 1.00 23.34 C ATOM 303 C LEU A 23 -3.952 -12.364 -3.056 1.00 54.43 C ATOM 304 O LEU A 23 -4.103 -12.961 -4.130 1.00 24.25 O ATOM 305 CB LEU A 23 -4.343 -9.842 -2.985 1.00 4.41 C ATOM 306 CG LEU A 23 -3.766 -8.577 -2.312 1.00 75.54 C ATOM 307 CD1 LEU A 23 -4.494 -7.323 -2.780 1.00 44.33 C ATOM 308 CD2 LEU A 23 -3.839 -8.631 -0.784 1.00 63.23 C ATOM 0 H LEU A 23 -2.746 -10.003 -4.807 1.00 35.43 H new ATOM 0 HA LEU A 23 -2.678 -10.926 -2.152 1.00 23.34 H new ATOM 0 HB2 LEU A 23 -4.681 -9.598 -3.992 1.00 4.41 H new ATOM 0 HB3 LEU A 23 -5.216 -10.185 -2.430 1.00 4.41 H new ATOM 0 HG LEU A 23 -2.718 -8.541 -2.610 1.00 75.54 H new ATOM 0 HD11 LEU A 23 -4.066 -6.449 -2.289 1.00 44.33 H new ATOM 0 HD12 LEU A 23 -4.387 -7.222 -3.860 1.00 44.33 H new ATOM 0 HD13 LEU A 23 -5.551 -7.400 -2.526 1.00 44.33 H new ATOM 0 HD21 LEU A 23 -3.419 -7.716 -0.367 1.00 63.23 H new ATOM 0 HD22 LEU A 23 -4.879 -8.728 -0.473 1.00 63.23 H new ATOM 0 HD23 LEU A 23 -3.271 -9.488 -0.423 1.00 63.23 H new ATOM 319 N PRO A 24 -4.323 -12.886 -1.876 1.00 24.35 N ATOM 320 CA PRO A 24 -4.941 -14.200 -1.699 1.00 43.40 C ATOM 321 C PRO A 24 -6.374 -14.226 -2.263 1.00 60.33 C ATOM 322 O PRO A 24 -6.932 -13.166 -2.553 1.00 20.45 O ATOM 323 CB PRO A 24 -4.920 -14.416 -0.179 1.00 40.04 C ATOM 324 CG PRO A 24 -5.071 -13.002 0.365 1.00 72.23 C ATOM 325 CD PRO A 24 -4.184 -12.232 -0.587 1.00 63.20 C ATOM 0 HA PRO A 24 -4.414 -14.990 -2.235 1.00 43.40 H new ATOM 0 HB2 PRO A 24 -5.733 -15.064 0.149 1.00 40.04 H new ATOM 0 HB3 PRO A 24 -3.990 -14.879 0.151 1.00 40.04 H new ATOM 0 HG2 PRO A 24 -6.105 -12.657 0.336 1.00 72.23 H new ATOM 0 HG3 PRO A 24 -4.736 -12.920 1.399 1.00 72.23 H new ATOM 0 HD2 PRO A 24 -4.487 -11.187 -0.645 1.00 63.20 H new ATOM 0 HD3 PRO A 24 -3.147 -12.245 -0.252 1.00 63.20 H new ATOM 330 N PRO A 25 -6.994 -15.411 -2.414 1.00 42.32 N ATOM 331 CA PRO A 25 -8.321 -15.528 -3.011 1.00 44.41 C ATOM 332 C PRO A 25 -9.424 -14.904 -2.146 1.00 41.01 C ATOM 333 O PRO A 25 -10.436 -14.451 -2.687 1.00 34.23 O ATOM 334 CB PRO A 25 -8.539 -17.032 -3.226 1.00 11.42 C ATOM 335 CG PRO A 25 -7.650 -17.679 -2.168 1.00 73.21 C ATOM 336 CD PRO A 25 -6.453 -16.731 -2.116 1.00 33.54 C ATOM 0 HA PRO A 25 -8.375 -14.973 -3.948 1.00 44.41 H new ATOM 0 HB2 PRO A 25 -9.585 -17.308 -3.094 1.00 11.42 H new ATOM 0 HB3 PRO A 25 -8.253 -17.339 -4.232 1.00 11.42 H new ATOM 0 HG2 PRO A 25 -8.153 -17.750 -1.204 1.00 73.21 H new ATOM 0 HG3 PRO A 25 -7.355 -18.690 -2.449 1.00 73.21 H new ATOM 0 HD2 PRO A 25 -5.979 -16.749 -1.135 1.00 33.54 H new ATOM 0 HD3 PRO A 25 -5.693 -17.018 -2.842 1.00 33.54 H new ATOM 341 N SER A 26 -9.223 -14.868 -0.828 1.00 12.34 N ATOM 342 CA SER A 26 -10.132 -14.377 0.177 1.00 60.44 C ATOM 343 C SER A 26 -9.301 -13.627 1.220 1.00 22.32 C ATOM 344 O SER A 26 -8.947 -14.130 2.295 1.00 64.23 O ATOM 345 CB SER A 26 -10.902 -15.567 0.745 1.00 55.42 C ATOM 346 OG SER A 26 -11.941 -15.931 -0.149 1.00 51.14 O ATOM 0 H SER A 26 -8.353 -15.209 -0.418 1.00 12.34 H new ATOM 0 HA SER A 26 -10.872 -13.681 -0.217 1.00 60.44 H new ATOM 0 HB2 SER A 26 -10.228 -16.410 0.898 1.00 55.42 H new ATOM 0 HB3 SER A 26 -11.319 -15.312 1.719 1.00 55.42 H new ATOM 0 HG SER A 26 -12.433 -16.696 0.216 1.00 51.14 H new ATOM 351 N GLY A 27 -8.972 -12.392 0.869 1.00 55.31 N ATOM 352 CA GLY A 27 -8.620 -11.331 1.788 1.00 20.52 C ATOM 353 C GLY A 27 -9.398 -10.118 1.309 1.00 64.54 C ATOM 354 O GLY A 27 -9.500 -9.899 0.100 1.00 51.40 O ATOM 0 H GLY A 27 -8.943 -12.095 -0.106 1.00 55.31 H new ATOM 0 HA2 GLY A 27 -8.887 -11.592 2.812 1.00 20.52 H new ATOM 0 HA3 GLY A 27 -7.547 -11.140 1.778 1.00 20.52 H new ATOM 358 N SER A 28 -9.959 -9.341 2.228 1.00 40.23 N ATOM 359 CA SER A 28 -10.815 -8.212 1.888 1.00 3.44 C ATOM 360 C SER A 28 -10.081 -6.910 2.221 1.00 23.34 C ATOM 361 O SER A 28 -8.949 -6.924 2.722 1.00 31.11 O ATOM 362 CB SER A 28 -12.170 -8.319 2.610 1.00 74.42 C ATOM 363 OG SER A 28 -12.468 -9.638 3.028 1.00 20.14 O ATOM 0 H SER A 28 -9.833 -9.477 3.231 1.00 40.23 H new ATOM 0 HA SER A 28 -11.031 -8.219 0.820 1.00 3.44 H new ATOM 0 HB2 SER A 28 -12.167 -7.660 3.478 1.00 74.42 H new ATOM 0 HB3 SER A 28 -12.959 -7.967 1.946 1.00 74.42 H new ATOM 0 HG SER A 28 -13.337 -9.649 3.481 1.00 20.14 H new ATOM 368 N TRP A 29 -10.716 -5.764 1.957 1.00 33.44 N ATOM 369 CA TRP A 29 -10.117 -4.473 2.265 1.00 31.31 C ATOM 370 C TRP A 29 -9.958 -4.300 3.770 1.00 0.13 C ATOM 371 O TRP A 29 -9.173 -3.460 4.196 1.00 61.50 O ATOM 372 CB TRP A 29 -10.915 -3.320 1.643 1.00 1.22 C ATOM 373 CG TRP A 29 -12.379 -3.251 1.948 1.00 21.51 C ATOM 374 CD1 TRP A 29 -13.361 -3.410 1.033 1.00 55.34 C ATOM 375 CD2 TRP A 29 -13.054 -2.960 3.213 1.00 35.25 C ATOM 376 NE1 TRP A 29 -14.589 -3.281 1.639 1.00 22.12 N ATOM 377 CE2 TRP A 29 -14.463 -3.058 2.993 1.00 73.54 C ATOM 378 CE3 TRP A 29 -12.630 -2.630 4.526 1.00 75.51 C ATOM 379 CZ2 TRP A 29 -15.396 -2.906 4.028 1.00 75.24 C ATOM 380 CZ3 TRP A 29 -13.562 -2.516 5.577 1.00 40.14 C ATOM 381 CH2 TRP A 29 -14.938 -2.641 5.326 1.00 53.34 C ATOM 0 H TRP A 29 -11.642 -5.710 1.532 1.00 33.44 H new ATOM 0 HA TRP A 29 -9.123 -4.447 1.819 1.00 31.31 H new ATOM 0 HB2 TRP A 29 -10.460 -2.383 1.965 1.00 1.22 H new ATOM 0 HB3 TRP A 29 -10.799 -3.376 0.561 1.00 1.22 H new ATOM 0 HD1 TRP A 29 -13.205 -3.609 -0.017 1.00 55.34 H new ATOM 0 HE1 TRP A 29 -15.481 -3.343 1.148 1.00 22.12 H new ATOM 0 HE3 TRP A 29 -11.581 -2.464 4.722 1.00 75.51 H new ATOM 0 HZ2 TRP A 29 -16.454 -2.992 3.828 1.00 75.24 H new ATOM 0 HZ3 TRP A 29 -13.215 -2.331 6.583 1.00 40.14 H new ATOM 0 HH2 TRP A 29 -15.645 -2.533 6.135 1.00 53.34 H new ATOM 391 N GLN A 30 -10.690 -5.076 4.576 1.00 42.04 N ATOM 392 CA GLN A 30 -10.594 -5.014 6.015 1.00 31.43 C ATOM 393 C GLN A 30 -9.197 -5.458 6.427 1.00 20.54 C ATOM 394 O GLN A 30 -8.492 -4.648 7.033 1.00 63.52 O ATOM 395 CB GLN A 30 -11.740 -5.809 6.653 1.00 53.13 C ATOM 396 CG GLN A 30 -11.905 -5.490 8.141 1.00 52.21 C ATOM 397 CD GLN A 30 -11.021 -6.358 9.029 1.00 40.22 C ATOM 398 OE1 GLN A 30 -9.804 -5.938 9.304 1.00 44.10 O flip ATOM 399 NE2 GLN A 30 -11.420 -7.448 9.432 1.00 22.52 N flip ATOM 0 H GLN A 30 -11.364 -5.762 4.236 1.00 42.04 H new ATOM 0 HA GLN A 30 -10.718 -3.996 6.385 1.00 31.43 H new ATOM 0 HB2 GLN A 30 -12.670 -5.586 6.130 1.00 53.13 H new ATOM 0 HB3 GLN A 30 -11.553 -6.876 6.530 1.00 53.13 H new ATOM 0 HG2 GLN A 30 -11.666 -4.440 8.312 1.00 52.21 H new ATOM 0 HG3 GLN A 30 -12.948 -5.630 8.425 1.00 52.21 H new ATOM 0 HE21 GLN A 30 -12.366 -7.759 9.210 1.00 22.52 H new ATOM 0 HE22 GLN A 30 -10.805 -8.042 9.988 1.00 22.52 H new ATOM 406 N ASP A 31 -8.780 -6.689 6.094 1.00 21.22 N ATOM 407 CA ASP A 31 -7.417 -7.108 6.433 1.00 23.55 C ATOM 408 C ASP A 31 -6.416 -6.200 5.728 1.00 14.22 C ATOM 409 O ASP A 31 -5.426 -5.820 6.338 1.00 53.01 O ATOM 410 CB ASP A 31 -7.109 -8.598 6.161 1.00 33.41 C ATOM 411 CG ASP A 31 -6.858 -9.334 7.477 1.00 54.34 C ATOM 412 OD1 ASP A 31 -5.880 -9.001 8.182 1.00 24.21 O ATOM 413 OD2 ASP A 31 -7.691 -10.187 7.858 1.00 3.44 O ATOM 0 H ASP A 31 -9.344 -7.387 5.609 1.00 21.22 H new ATOM 0 HA ASP A 31 -7.325 -7.005 7.514 1.00 23.55 H new ATOM 0 HB2 ASP A 31 -7.943 -9.059 5.632 1.00 33.41 H new ATOM 0 HB3 ASP A 31 -6.235 -8.684 5.515 1.00 33.41 H new ATOM 417 N LEU A 32 -6.694 -5.744 4.496 1.00 20.13 N ATOM 418 CA LEU A 32 -5.827 -4.794 3.792 1.00 33.23 C ATOM 419 C LEU A 32 -5.554 -3.560 4.663 1.00 23.13 C ATOM 420 O LEU A 32 -4.397 -3.230 4.904 1.00 24.22 O ATOM 421 CB LEU A 32 -6.404 -4.418 2.412 1.00 23.52 C ATOM 422 CG LEU A 32 -5.379 -4.076 1.309 1.00 33.52 C ATOM 423 CD1 LEU A 32 -4.364 -3.021 1.727 1.00 13.34 C ATOM 424 CD2 LEU A 32 -4.601 -5.300 0.825 1.00 12.02 C ATOM 0 H LEU A 32 -7.520 -6.023 3.966 1.00 20.13 H new ATOM 0 HA LEU A 32 -4.869 -5.280 3.606 1.00 33.23 H new ATOM 0 HB2 LEU A 32 -7.019 -5.247 2.062 1.00 23.52 H new ATOM 0 HB3 LEU A 32 -7.066 -3.562 2.540 1.00 23.52 H new ATOM 0 HG LEU A 32 -5.994 -3.680 0.501 1.00 33.52 H new ATOM 0 HD11 LEU A 32 -3.676 -2.831 0.903 1.00 13.34 H new ATOM 0 HD12 LEU A 32 -4.884 -2.098 1.986 1.00 13.34 H new ATOM 0 HD13 LEU A 32 -3.804 -3.377 2.592 1.00 13.34 H new ATOM 0 HD21 LEU A 32 -3.895 -5.000 0.050 1.00 12.02 H new ATOM 0 HD22 LEU A 32 -4.057 -5.739 1.661 1.00 12.02 H new ATOM 0 HD23 LEU A 32 -5.295 -6.035 0.418 1.00 12.02 H new ATOM 435 N LYS A 33 -6.584 -2.884 5.173 1.00 11.24 N ATOM 436 CA LYS A 33 -6.420 -1.674 5.978 1.00 31.31 C ATOM 437 C LYS A 33 -5.808 -1.977 7.349 1.00 11.23 C ATOM 438 O LYS A 33 -5.193 -1.094 7.951 1.00 14.00 O ATOM 439 CB LYS A 33 -7.795 -1.009 6.144 1.00 55.33 C ATOM 440 CG LYS A 33 -7.690 0.519 6.242 1.00 2.12 C ATOM 441 CD LYS A 33 -9.086 1.147 6.376 1.00 14.04 C ATOM 442 CE LYS A 33 -9.039 2.470 7.147 1.00 51.02 C ATOM 443 NZ LYS A 33 -8.764 2.247 8.581 1.00 14.34 N ATOM 0 H LYS A 33 -7.557 -3.161 5.039 1.00 11.24 H new ATOM 0 HA LYS A 33 -5.731 -1.003 5.465 1.00 31.31 H new ATOM 0 HB2 LYS A 33 -8.430 -1.275 5.299 1.00 55.33 H new ATOM 0 HB3 LYS A 33 -8.279 -1.397 7.040 1.00 55.33 H new ATOM 0 HG2 LYS A 33 -7.078 0.793 7.101 1.00 2.12 H new ATOM 0 HG3 LYS A 33 -7.191 0.913 5.356 1.00 2.12 H new ATOM 0 HD2 LYS A 33 -9.505 1.318 5.384 1.00 14.04 H new ATOM 0 HD3 LYS A 33 -9.751 0.451 6.887 1.00 14.04 H new ATOM 0 HE2 LYS A 33 -8.268 3.113 6.723 1.00 51.02 H new ATOM 0 HE3 LYS A 33 -9.989 2.993 7.034 1.00 51.02 H new ATOM 0 HZ1 LYS A 33 -9.065 3.080 9.126 1.00 14.34 H new ATOM 0 HZ2 LYS A 33 -9.288 1.411 8.909 1.00 14.34 H new ATOM 0 HZ3 LYS A 33 -7.745 2.093 8.719 1.00 14.34 H new ATOM 453 N ASP A 34 -5.983 -3.186 7.872 1.00 22.51 N ATOM 454 CA ASP A 34 -5.430 -3.608 9.168 1.00 75.14 C ATOM 455 C ASP A 34 -3.993 -4.118 9.055 1.00 14.30 C ATOM 456 O ASP A 34 -3.274 -4.242 10.051 1.00 54.03 O ATOM 457 CB ASP A 34 -6.308 -4.699 9.767 1.00 2.03 C ATOM 458 CG ASP A 34 -6.306 -4.609 11.295 1.00 72.24 C ATOM 459 OD1 ASP A 34 -5.306 -4.985 11.950 1.00 22.24 O ATOM 460 OD2 ASP A 34 -7.318 -4.121 11.848 1.00 51.23 O ATOM 0 H ASP A 34 -6.520 -3.917 7.405 1.00 22.51 H new ATOM 0 HA ASP A 34 -5.416 -2.730 9.814 1.00 75.14 H new ATOM 0 HB2 ASP A 34 -7.327 -4.601 9.392 1.00 2.03 H new ATOM 0 HB3 ASP A 34 -5.946 -5.678 9.454 1.00 2.03 H new ATOM 464 N HIS A 35 -3.547 -4.362 7.828 1.00 13.14 N ATOM 465 CA HIS A 35 -2.229 -4.889 7.521 1.00 3.13 C ATOM 466 C HIS A 35 -1.343 -3.824 6.877 1.00 55.05 C ATOM 467 O HIS A 35 -0.276 -3.510 7.412 1.00 61.52 O ATOM 468 CB HIS A 35 -2.386 -6.126 6.625 1.00 33.10 C ATOM 469 CG HIS A 35 -1.225 -7.073 6.635 1.00 53.42 C ATOM 470 ND1 HIS A 35 -1.266 -8.365 7.089 1.00 20.33 N ATOM 471 CD2 HIS A 35 0.036 -6.827 6.174 1.00 24.41 C ATOM 472 CE1 HIS A 35 -0.048 -8.899 6.910 1.00 41.24 C ATOM 473 NE2 HIS A 35 0.772 -8.008 6.321 1.00 22.53 N ATOM 0 H HIS A 35 -4.112 -4.192 6.996 1.00 13.14 H new ATOM 0 HA HIS A 35 -1.729 -5.185 8.444 1.00 3.13 H new ATOM 0 HB2 HIS A 35 -3.279 -6.668 6.935 1.00 33.10 H new ATOM 0 HB3 HIS A 35 -2.554 -5.794 5.601 1.00 33.10 H new ATOM 0 HD2 HIS A 35 0.399 -5.893 5.770 1.00 24.41 H new ATOM 0 HE1 HIS A 35 0.234 -9.901 7.197 1.00 41.24 H new ATOM 0 HE2 HIS A 35 1.739 -8.163 6.038 1.00 22.53 H new ATOM 480 N MET A 36 -1.767 -3.241 5.748 1.00 55.04 N ATOM 481 CA MET A 36 -1.065 -2.168 5.055 1.00 71.22 C ATOM 482 C MET A 36 -1.255 -0.872 5.844 1.00 2.42 C ATOM 483 O MET A 36 -1.970 0.026 5.403 1.00 43.14 O ATOM 484 CB MET A 36 -1.557 -2.020 3.603 1.00 51.01 C ATOM 485 CG MET A 36 -0.728 -0.991 2.828 1.00 55.14 C ATOM 486 SD MET A 36 -0.623 -1.311 1.053 1.00 4.21 S ATOM 487 CE MET A 36 0.406 0.092 0.592 1.00 15.21 C ATOM 0 H MET A 36 -2.633 -3.515 5.284 1.00 55.04 H new ATOM 0 HA MET A 36 -0.003 -2.406 4.999 1.00 71.22 H new ATOM 0 HB2 MET A 36 -1.502 -2.985 3.100 1.00 51.01 H new ATOM 0 HB3 MET A 36 -2.605 -1.719 3.602 1.00 51.01 H new ATOM 0 HG2 MET A 36 -1.160 -0.002 2.983 1.00 55.14 H new ATOM 0 HG3 MET A 36 0.280 -0.967 3.242 1.00 55.14 H new ATOM 0 HE1 MET A 36 0.195 0.375 -0.439 1.00 15.21 H new ATOM 0 HE2 MET A 36 0.190 0.933 1.251 1.00 15.21 H new ATOM 0 HE3 MET A 36 1.457 -0.181 0.685 1.00 15.21 H new ATOM 495 N ARG A 37 -0.637 -0.738 7.016 1.00 72.15 N ATOM 496 CA ARG A 37 -0.706 0.494 7.808 1.00 21.43 C ATOM 497 C ARG A 37 0.610 0.857 8.473 1.00 4.41 C ATOM 498 O ARG A 37 0.681 1.876 9.148 1.00 52.33 O ATOM 499 CB ARG A 37 -1.849 0.379 8.818 1.00 53.41 C ATOM 500 CG ARG A 37 -1.573 -0.600 9.962 1.00 15.11 C ATOM 501 CD ARG A 37 -2.865 -1.284 10.386 1.00 73.22 C ATOM 502 NE ARG A 37 -3.926 -0.353 10.797 1.00 73.31 N ATOM 503 CZ ARG A 37 -4.031 0.271 11.973 1.00 60.42 C ATOM 504 NH1 ARG A 37 -3.178 0.007 12.955 1.00 20.12 N ATOM 505 NH2 ARG A 37 -4.990 1.171 12.142 1.00 63.34 N ATOM 0 H ARG A 37 -0.076 -1.475 7.444 1.00 72.15 H new ATOM 0 HA ARG A 37 -0.909 1.320 7.126 1.00 21.43 H new ATOM 0 HB2 ARG A 37 -2.050 1.365 9.238 1.00 53.41 H new ATOM 0 HB3 ARG A 37 -2.752 0.065 8.295 1.00 53.41 H new ATOM 0 HG2 ARG A 37 -0.844 -1.346 9.645 1.00 15.11 H new ATOM 0 HG3 ARG A 37 -1.138 -0.069 10.809 1.00 15.11 H new ATOM 0 HD2 ARG A 37 -3.230 -1.893 9.559 1.00 73.22 H new ATOM 0 HD3 ARG A 37 -2.651 -1.963 11.212 1.00 73.22 H new ATOM 0 HE ARG A 37 -4.658 -0.164 10.113 1.00 73.31 H new ATOM 0 HH11 ARG A 37 -2.435 -0.677 12.815 1.00 20.12 H new ATOM 0 HH12 ARG A 37 -3.266 0.488 13.850 1.00 20.12 H new ATOM 0 HH21 ARG A 37 -5.635 1.378 11.379 1.00 63.34 H new ATOM 0 HH22 ARG A 37 -5.083 1.656 13.035 1.00 63.34 H new ATOM 516 N GLU A 38 1.660 0.052 8.294 1.00 63.42 N ATOM 517 CA GLU A 38 2.941 0.350 8.910 1.00 61.15 C ATOM 518 C GLU A 38 3.587 1.601 8.294 1.00 71.34 C ATOM 519 O GLU A 38 4.452 2.225 8.904 1.00 74.24 O ATOM 520 CB GLU A 38 3.869 -0.877 8.795 1.00 1.21 C ATOM 521 CG GLU A 38 4.240 -1.411 10.183 1.00 32.20 C ATOM 522 CD GLU A 38 5.453 -2.344 10.170 1.00 0.42 C ATOM 523 OE1 GLU A 38 6.590 -1.826 10.051 1.00 72.12 O ATOM 524 OE2 GLU A 38 5.263 -3.575 10.319 1.00 54.35 O ATOM 0 H GLU A 38 1.643 -0.800 7.733 1.00 63.42 H new ATOM 0 HA GLU A 38 2.777 0.569 9.965 1.00 61.15 H new ATOM 0 HB2 GLU A 38 3.375 -1.660 8.219 1.00 1.21 H new ATOM 0 HB3 GLU A 38 4.774 -0.605 8.251 1.00 1.21 H new ATOM 0 HG2 GLU A 38 4.445 -0.570 10.845 1.00 32.20 H new ATOM 0 HG3 GLU A 38 3.385 -1.944 10.600 1.00 32.20 H new ATOM 529 N ALA A 39 3.186 1.967 7.074 1.00 75.25 N ATOM 530 CA ALA A 39 3.833 3.020 6.306 1.00 54.15 C ATOM 531 C ALA A 39 3.311 4.430 6.602 1.00 64.52 C ATOM 532 O ALA A 39 3.883 5.386 6.076 1.00 55.03 O ATOM 533 CB ALA A 39 3.718 2.716 4.807 1.00 3.44 C ATOM 0 H ALA A 39 2.397 1.535 6.593 1.00 75.25 H new ATOM 0 HA ALA A 39 4.878 3.022 6.617 1.00 54.15 H new ATOM 0 HB1 ALA A 39 4.204 3.508 4.237 1.00 3.44 H new ATOM 0 HB2 ALA A 39 4.202 1.764 4.591 1.00 3.44 H new ATOM 0 HB3 ALA A 39 2.666 2.660 4.527 1.00 3.44 H new ATOM 539 N GLY A 40 2.251 4.593 7.397 1.00 54.31 N ATOM 540 CA GLY A 40 1.657 5.899 7.662 1.00 2.34 C ATOM 541 C GLY A 40 0.148 5.796 7.841 1.00 51.35 C ATOM 542 O GLY A 40 -0.405 4.697 7.934 1.00 54.12 O ATOM 0 H GLY A 40 1.783 3.822 7.873 1.00 54.31 H new ATOM 0 HA2 GLY A 40 2.103 6.328 8.559 1.00 2.34 H new ATOM 0 HA3 GLY A 40 1.882 6.577 6.839 1.00 2.34 H new ATOM 546 N ASP A 41 -0.518 6.948 7.913 1.00 4.31 N ATOM 547 CA ASP A 41 -1.924 7.057 8.283 1.00 41.33 C ATOM 548 C ASP A 41 -2.735 6.863 7.009 1.00 43.22 C ATOM 549 O ASP A 41 -3.039 7.822 6.295 1.00 20.13 O ATOM 550 CB ASP A 41 -2.202 8.398 8.984 1.00 51.21 C ATOM 551 CG ASP A 41 -1.922 8.305 10.484 1.00 64.43 C ATOM 552 OD1 ASP A 41 -2.798 7.799 11.222 1.00 73.42 O ATOM 553 OD2 ASP A 41 -0.820 8.697 10.920 1.00 53.41 O ATOM 0 H ASP A 41 -0.084 7.849 7.711 1.00 4.31 H new ATOM 0 HA ASP A 41 -2.210 6.294 9.007 1.00 41.33 H new ATOM 0 HB2 ASP A 41 -1.581 9.178 8.543 1.00 51.21 H new ATOM 0 HB3 ASP A 41 -3.240 8.688 8.822 1.00 51.21 H new ATOM 557 N VAL A 42 -3.006 5.607 6.653 1.00 15.42 N ATOM 558 CA VAL A 42 -3.753 5.249 5.456 1.00 1.22 C ATOM 559 C VAL A 42 -5.207 5.672 5.658 1.00 24.30 C ATOM 560 O VAL A 42 -5.795 5.412 6.712 1.00 21.32 O ATOM 561 CB VAL A 42 -3.621 3.737 5.221 1.00 14.12 C ATOM 562 CG1 VAL A 42 -4.551 3.226 4.113 1.00 51.45 C ATOM 563 CG2 VAL A 42 -2.182 3.347 4.862 1.00 72.22 C ATOM 0 H VAL A 42 -2.706 4.800 7.200 1.00 15.42 H new ATOM 0 HA VAL A 42 -3.365 5.757 4.573 1.00 1.22 H new ATOM 0 HB VAL A 42 -3.910 3.271 6.163 1.00 14.12 H new ATOM 0 HG11 VAL A 42 -4.415 2.151 3.991 1.00 51.45 H new ATOM 0 HG12 VAL A 42 -5.587 3.432 4.383 1.00 51.45 H new ATOM 0 HG13 VAL A 42 -4.313 3.731 3.177 1.00 51.45 H new ATOM 0 HG21 VAL A 42 -2.126 2.270 4.703 1.00 72.22 H new ATOM 0 HG22 VAL A 42 -1.881 3.865 3.951 1.00 72.22 H new ATOM 0 HG23 VAL A 42 -1.515 3.629 5.677 1.00 72.22 H new ATOM 573 N CYS A 43 -5.803 6.297 4.640 1.00 51.42 N ATOM 574 CA CYS A 43 -7.141 6.859 4.750 1.00 75.13 C ATOM 575 C CYS A 43 -8.206 5.928 4.151 1.00 52.42 C ATOM 576 O CYS A 43 -9.395 6.190 4.325 1.00 12.02 O ATOM 577 CB CYS A 43 -7.145 8.232 4.058 1.00 23.42 C ATOM 578 SG CYS A 43 -8.546 9.226 4.639 1.00 72.32 S ATOM 0 H CYS A 43 -5.371 6.425 3.725 1.00 51.42 H new ATOM 0 HA CYS A 43 -7.398 6.973 5.803 1.00 75.13 H new ATOM 0 HB2 CYS A 43 -6.210 8.753 4.264 1.00 23.42 H new ATOM 0 HB3 CYS A 43 -7.206 8.102 2.977 1.00 23.42 H new ATOM 0 HG CYS A 43 -9.592 8.465 4.773 1.00 72.32 H new ATOM 583 N TYR A 44 -7.826 4.879 3.415 1.00 20.54 N ATOM 584 CA TYR A 44 -8.724 4.168 2.510 1.00 73.35 C ATOM 585 C TYR A 44 -8.172 2.772 2.226 1.00 1.31 C ATOM 586 O TYR A 44 -6.960 2.617 2.099 1.00 51.43 O ATOM 587 CB TYR A 44 -8.732 4.976 1.208 1.00 60.53 C ATOM 588 CG TYR A 44 -9.521 4.411 0.045 1.00 24.42 C ATOM 589 CD1 TYR A 44 -8.910 3.479 -0.810 1.00 3.41 C ATOM 590 CD2 TYR A 44 -10.827 4.858 -0.227 1.00 71.23 C ATOM 591 CE1 TYR A 44 -9.580 2.994 -1.941 1.00 33.24 C ATOM 592 CE2 TYR A 44 -11.501 4.401 -1.376 1.00 1.21 C ATOM 593 CZ TYR A 44 -10.878 3.473 -2.244 1.00 34.21 C ATOM 594 OH TYR A 44 -11.539 3.058 -3.363 1.00 54.44 O ATOM 0 H TYR A 44 -6.879 4.500 3.433 1.00 20.54 H new ATOM 0 HA TYR A 44 -9.722 4.065 2.937 1.00 73.35 H new ATOM 0 HB2 TYR A 44 -9.122 5.969 1.430 1.00 60.53 H new ATOM 0 HB3 TYR A 44 -7.699 5.104 0.884 1.00 60.53 H new ATOM 0 HD1 TYR A 44 -7.911 3.132 -0.593 1.00 3.41 H new ATOM 0 HD2 TYR A 44 -11.312 5.551 0.445 1.00 71.23 H new ATOM 0 HE1 TYR A 44 -9.110 2.259 -2.578 1.00 33.24 H new ATOM 0 HE2 TYR A 44 -12.496 4.760 -1.595 1.00 1.21 H new ATOM 0 HH TYR A 44 -12.417 3.492 -3.404 1.00 54.44 H new ATOM 603 N ALA A 45 -9.050 1.785 2.033 1.00 73.14 N ATOM 604 CA ALA A 45 -8.719 0.486 1.467 1.00 64.52 C ATOM 605 C ALA A 45 -9.887 0.052 0.585 1.00 54.12 C ATOM 606 O ALA A 45 -11.040 0.277 0.956 1.00 1.13 O ATOM 607 CB ALA A 45 -8.499 -0.538 2.590 1.00 64.53 C ATOM 0 H ALA A 45 -10.037 1.875 2.275 1.00 73.14 H new ATOM 0 HA ALA A 45 -7.802 0.549 0.881 1.00 64.52 H new ATOM 0 HB1 ALA A 45 -8.252 -1.507 2.156 1.00 64.53 H new ATOM 0 HB2 ALA A 45 -7.680 -0.207 3.229 1.00 64.53 H new ATOM 0 HB3 ALA A 45 -9.409 -0.628 3.184 1.00 64.53 H new ATOM 613 N ASP A 46 -9.617 -0.607 -0.541 1.00 64.30 N ATOM 614 CA ASP A 46 -10.642 -1.207 -1.388 1.00 21.11 C ATOM 615 C ASP A 46 -10.050 -2.389 -2.140 1.00 42.42 C ATOM 616 O ASP A 46 -8.956 -2.278 -2.679 1.00 3.04 O ATOM 617 CB ASP A 46 -11.161 -0.185 -2.402 1.00 31.35 C ATOM 618 CG ASP A 46 -12.472 -0.671 -3.017 1.00 34.44 C ATOM 619 OD1 ASP A 46 -13.426 -0.919 -2.238 1.00 33.32 O ATOM 620 OD2 ASP A 46 -12.590 -0.714 -4.261 1.00 22.24 O ATOM 0 H ASP A 46 -8.669 -0.740 -0.893 1.00 64.30 H new ATOM 0 HA ASP A 46 -11.467 -1.538 -0.757 1.00 21.11 H new ATOM 0 HB2 ASP A 46 -11.315 0.777 -1.913 1.00 31.35 H new ATOM 0 HB3 ASP A 46 -10.419 -0.030 -3.185 1.00 31.35 H new ATOM 624 N VAL A 47 -10.730 -3.528 -2.195 1.00 74.52 N ATOM 625 CA VAL A 47 -10.321 -4.684 -2.958 1.00 43.20 C ATOM 626 C VAL A 47 -11.567 -5.247 -3.647 1.00 55.20 C ATOM 627 O VAL A 47 -12.682 -4.749 -3.442 1.00 22.14 O ATOM 628 CB VAL A 47 -9.629 -5.693 -2.024 1.00 72.51 C ATOM 629 CG1 VAL A 47 -8.457 -5.100 -1.207 1.00 61.22 C ATOM 630 CG2 VAL A 47 -10.609 -6.387 -1.092 1.00 61.54 C ATOM 0 H VAL A 47 -11.606 -3.669 -1.692 1.00 74.52 H new ATOM 0 HA VAL A 47 -9.592 -4.433 -3.729 1.00 43.20 H new ATOM 0 HB VAL A 47 -9.202 -6.432 -2.702 1.00 72.51 H new ATOM 0 HG11 VAL A 47 -8.025 -5.876 -0.575 1.00 61.22 H new ATOM 0 HG12 VAL A 47 -7.695 -4.720 -1.887 1.00 61.22 H new ATOM 0 HG13 VAL A 47 -8.824 -4.286 -0.582 1.00 61.22 H new ATOM 0 HG21 VAL A 47 -10.070 -7.088 -0.454 1.00 61.54 H new ATOM 0 HG22 VAL A 47 -11.110 -5.644 -0.472 1.00 61.54 H new ATOM 0 HG23 VAL A 47 -11.350 -6.928 -1.681 1.00 61.54 H new ATOM 640 N TYR A 48 -11.385 -6.292 -4.440 1.00 63.52 N ATOM 641 CA TYR A 48 -12.422 -7.017 -5.155 1.00 22.35 C ATOM 642 C TYR A 48 -12.053 -8.506 -5.081 1.00 73.42 C ATOM 643 O TYR A 48 -11.198 -8.888 -4.278 1.00 21.54 O ATOM 644 CB TYR A 48 -12.580 -6.420 -6.569 1.00 20.22 C ATOM 645 CG TYR A 48 -11.316 -5.895 -7.237 1.00 74.40 C ATOM 646 CD1 TYR A 48 -10.877 -4.574 -7.003 1.00 21.35 C ATOM 647 CD2 TYR A 48 -10.591 -6.717 -8.113 1.00 71.12 C ATOM 648 CE1 TYR A 48 -9.721 -4.080 -7.634 1.00 13.03 C ATOM 649 CE2 TYR A 48 -9.468 -6.214 -8.792 1.00 74.40 C ATOM 650 CZ TYR A 48 -9.026 -4.892 -8.559 1.00 53.33 C ATOM 651 OH TYR A 48 -7.957 -4.389 -9.240 1.00 13.11 O ATOM 0 H TYR A 48 -10.456 -6.678 -4.611 1.00 63.52 H new ATOM 0 HA TYR A 48 -13.415 -6.919 -4.716 1.00 22.35 H new ATOM 0 HB2 TYR A 48 -13.013 -7.184 -7.214 1.00 20.22 H new ATOM 0 HB3 TYR A 48 -13.300 -5.603 -6.515 1.00 20.22 H new ATOM 0 HD1 TYR A 48 -11.434 -3.936 -6.333 1.00 21.35 H new ATOM 0 HD2 TYR A 48 -10.897 -7.741 -8.266 1.00 71.12 H new ATOM 0 HE1 TYR A 48 -9.366 -3.084 -7.413 1.00 13.03 H new ATOM 0 HE2 TYR A 48 -8.940 -6.841 -9.495 1.00 74.40 H new ATOM 0 HH TYR A 48 -7.511 -3.709 -8.693 1.00 13.11 H new ATOM 660 N ARG A 49 -12.721 -9.380 -5.841 1.00 11.02 N ATOM 661 CA ARG A 49 -12.487 -10.826 -5.779 1.00 33.24 C ATOM 662 C ARG A 49 -11.529 -11.292 -6.876 1.00 3.33 C ATOM 663 O ARG A 49 -11.791 -12.302 -7.530 1.00 4.45 O ATOM 664 CB ARG A 49 -13.829 -11.575 -5.779 1.00 44.34 C ATOM 665 CG ARG A 49 -14.663 -11.282 -4.521 1.00 2.21 C ATOM 666 CD ARG A 49 -15.622 -12.430 -4.188 1.00 35.24 C ATOM 667 NE ARG A 49 -16.398 -12.848 -5.362 1.00 34.34 N ATOM 668 CZ ARG A 49 -16.624 -14.097 -5.775 1.00 54.24 C ATOM 669 NH1 ARG A 49 -16.259 -15.154 -5.056 1.00 31.23 N ATOM 670 NH2 ARG A 49 -17.224 -14.257 -6.943 1.00 54.22 N ATOM 0 H ARG A 49 -13.437 -9.106 -6.514 1.00 11.02 H new ATOM 0 HA ARG A 49 -11.985 -11.066 -4.841 1.00 33.24 H new ATOM 0 HB2 ARG A 49 -14.400 -11.293 -6.664 1.00 44.34 H new ATOM 0 HB3 ARG A 49 -13.644 -12.647 -5.847 1.00 44.34 H new ATOM 0 HG2 ARG A 49 -13.996 -11.110 -3.676 1.00 2.21 H new ATOM 0 HG3 ARG A 49 -15.233 -10.365 -4.669 1.00 2.21 H new ATOM 0 HD2 ARG A 49 -15.055 -13.279 -3.806 1.00 35.24 H new ATOM 0 HD3 ARG A 49 -16.302 -12.118 -3.395 1.00 35.24 H new ATOM 0 HE ARG A 49 -16.809 -12.102 -5.923 1.00 34.34 H new ATOM 0 HH11 ARG A 49 -15.791 -15.024 -4.159 1.00 31.23 H new ATOM 0 HH12 ARG A 49 -16.447 -16.095 -5.401 1.00 31.23 H new ATOM 0 HH21 ARG A 49 -17.496 -13.442 -7.493 1.00 54.22 H new ATOM 0 HH22 ARG A 49 -17.415 -15.196 -7.294 1.00 54.22 H new ATOM 681 N ASP A 50 -10.430 -10.574 -7.082 1.00 24.54 N ATOM 682 CA ASP A 50 -9.296 -10.949 -7.930 1.00 31.21 C ATOM 683 C ASP A 50 -8.100 -11.227 -7.000 1.00 33.25 C ATOM 684 O ASP A 50 -8.308 -11.666 -5.865 1.00 63.13 O ATOM 685 CB ASP A 50 -9.048 -9.870 -8.997 1.00 12.32 C ATOM 686 CG ASP A 50 -8.246 -10.399 -10.182 1.00 35.21 C ATOM 687 OD1 ASP A 50 -7.001 -10.325 -10.151 1.00 54.40 O ATOM 688 OD2 ASP A 50 -8.877 -10.871 -11.152 1.00 62.30 O ATOM 0 H ASP A 50 -10.296 -9.665 -6.639 1.00 24.54 H new ATOM 0 HA ASP A 50 -9.487 -11.857 -8.501 1.00 31.21 H new ATOM 0 HB2 ASP A 50 -10.005 -9.486 -9.351 1.00 12.32 H new ATOM 0 HB3 ASP A 50 -8.516 -9.032 -8.546 1.00 12.32 H new ATOM 692 N GLY A 51 -6.860 -11.076 -7.470 1.00 3.11 N ATOM 693 CA GLY A 51 -5.622 -11.160 -6.707 1.00 20.35 C ATOM 694 C GLY A 51 -4.960 -9.785 -6.602 1.00 72.41 C ATOM 695 O GLY A 51 -3.735 -9.690 -6.508 1.00 22.24 O ATOM 0 H GLY A 51 -6.688 -10.880 -8.456 1.00 3.11 H new ATOM 0 HA2 GLY A 51 -5.829 -11.547 -5.709 1.00 20.35 H new ATOM 0 HA3 GLY A 51 -4.940 -11.862 -7.186 1.00 20.35 H new ATOM 699 N THR A 52 -5.738 -8.707 -6.634 1.00 2.12 N ATOM 700 CA THR A 52 -5.273 -7.325 -6.553 1.00 0.01 C ATOM 701 C THR A 52 -6.107 -6.566 -5.524 1.00 15.02 C ATOM 702 O THR A 52 -7.069 -7.092 -4.962 1.00 0.11 O ATOM 703 CB THR A 52 -5.320 -6.665 -7.943 1.00 74.23 C ATOM 704 OG1 THR A 52 -6.476 -7.109 -8.626 1.00 53.40 O ATOM 705 CG2 THR A 52 -4.087 -7.015 -8.775 1.00 63.33 C ATOM 0 H THR A 52 -6.752 -8.775 -6.721 1.00 2.12 H new ATOM 0 HA THR A 52 -4.234 -7.301 -6.223 1.00 0.01 H new ATOM 0 HB THR A 52 -5.342 -5.584 -7.804 1.00 74.23 H new ATOM 0 HG1 THR A 52 -7.195 -6.453 -8.513 1.00 53.40 H new ATOM 0 HG21 THR A 52 -4.156 -6.531 -9.749 1.00 63.33 H new ATOM 0 HG22 THR A 52 -3.191 -6.669 -8.261 1.00 63.33 H new ATOM 0 HG23 THR A 52 -4.034 -8.095 -8.910 1.00 63.33 H new ATOM 713 N GLY A 53 -5.726 -5.333 -5.231 1.00 40.20 N ATOM 714 CA GLY A 53 -6.380 -4.510 -4.238 1.00 53.01 C ATOM 715 C GLY A 53 -5.813 -3.114 -4.351 1.00 75.51 C ATOM 716 O GLY A 53 -4.881 -2.886 -5.116 1.00 13.31 O ATOM 0 H GLY A 53 -4.939 -4.872 -5.687 1.00 40.20 H new ATOM 0 HA2 GLY A 53 -7.458 -4.499 -4.400 1.00 53.01 H new ATOM 0 HA3 GLY A 53 -6.212 -4.911 -3.238 1.00 53.01 H new ATOM 720 N VAL A 54 -6.377 -2.160 -3.633 1.00 22.51 N ATOM 721 CA VAL A 54 -6.139 -0.753 -3.860 1.00 14.24 C ATOM 722 C VAL A 54 -6.169 -0.037 -2.520 1.00 54.44 C ATOM 723 O VAL A 54 -6.952 -0.374 -1.631 1.00 23.25 O ATOM 724 CB VAL A 54 -7.167 -0.231 -4.857 1.00 0.25 C ATOM 725 CG1 VAL A 54 -7.246 1.295 -4.918 1.00 3.42 C ATOM 726 CG2 VAL A 54 -7.057 -0.804 -6.278 1.00 72.40 C ATOM 0 H VAL A 54 -7.022 -2.347 -2.865 1.00 22.51 H new ATOM 0 HA VAL A 54 -5.158 -0.570 -4.299 1.00 14.24 H new ATOM 0 HB VAL A 54 -8.100 -0.610 -4.439 1.00 0.25 H new ATOM 0 HG11 VAL A 54 -7.998 1.591 -5.649 1.00 3.42 H new ATOM 0 HG12 VAL A 54 -7.519 1.685 -3.937 1.00 3.42 H new ATOM 0 HG13 VAL A 54 -6.277 1.698 -5.211 1.00 3.42 H new ATOM 0 HG21 VAL A 54 -7.833 -0.368 -6.907 1.00 72.40 H new ATOM 0 HG22 VAL A 54 -6.077 -0.565 -6.692 1.00 72.40 H new ATOM 0 HG23 VAL A 54 -7.182 -1.886 -6.245 1.00 72.40 H new ATOM 736 N VAL A 55 -5.318 0.977 -2.387 1.00 44.14 N ATOM 737 CA VAL A 55 -5.224 1.759 -1.156 1.00 63.31 C ATOM 738 C VAL A 55 -5.224 3.252 -1.524 1.00 61.22 C ATOM 739 O VAL A 55 -5.222 3.613 -2.705 1.00 61.40 O ATOM 740 CB VAL A 55 -3.985 1.246 -0.367 1.00 52.02 C ATOM 741 CG1 VAL A 55 -3.857 1.752 1.076 1.00 61.45 C ATOM 742 CG2 VAL A 55 -3.985 -0.287 -0.253 1.00 13.02 C ATOM 0 H VAL A 55 -4.679 1.279 -3.122 1.00 44.14 H new ATOM 0 HA VAL A 55 -6.076 1.635 -0.487 1.00 63.31 H new ATOM 0 HB VAL A 55 -3.157 1.639 -0.957 1.00 52.02 H new ATOM 0 HG11 VAL A 55 -2.960 1.332 1.530 1.00 61.45 H new ATOM 0 HG12 VAL A 55 -3.789 2.840 1.075 1.00 61.45 H new ATOM 0 HG13 VAL A 55 -4.732 1.444 1.649 1.00 61.45 H new ATOM 0 HG21 VAL A 55 -3.106 -0.610 0.304 1.00 13.02 H new ATOM 0 HG22 VAL A 55 -4.885 -0.613 0.268 1.00 13.02 H new ATOM 0 HG23 VAL A 55 -3.964 -0.726 -1.250 1.00 13.02 H new ATOM 752 N GLU A 56 -5.315 4.148 -0.542 1.00 60.22 N ATOM 753 CA GLU A 56 -5.064 5.569 -0.746 1.00 11.42 C ATOM 754 C GLU A 56 -4.613 6.159 0.592 1.00 52.43 C ATOM 755 O GLU A 56 -5.111 5.792 1.664 1.00 20.44 O ATOM 756 CB GLU A 56 -6.292 6.270 -1.351 1.00 40.24 C ATOM 757 CG GLU A 56 -5.946 7.631 -1.953 1.00 42.25 C ATOM 758 CD GLU A 56 -7.105 8.186 -2.783 1.00 61.34 C ATOM 759 OE1 GLU A 56 -8.271 8.178 -2.314 1.00 52.20 O ATOM 760 OE2 GLU A 56 -6.856 8.587 -3.939 1.00 43.02 O ATOM 0 H GLU A 56 -5.565 3.906 0.417 1.00 60.22 H new ATOM 0 HA GLU A 56 -4.270 5.726 -1.476 1.00 11.42 H new ATOM 0 HB2 GLU A 56 -6.727 5.634 -2.122 1.00 40.24 H new ATOM 0 HB3 GLU A 56 -7.051 6.399 -0.579 1.00 40.24 H new ATOM 0 HG2 GLU A 56 -5.700 8.331 -1.155 1.00 42.25 H new ATOM 0 HG3 GLU A 56 -5.059 7.538 -2.580 1.00 42.25 H new ATOM 765 N PHE A 57 -3.596 7.009 0.518 1.00 22.20 N ATOM 766 CA PHE A 57 -2.861 7.574 1.635 1.00 0.41 C ATOM 767 C PHE A 57 -3.283 9.027 1.792 1.00 23.32 C ATOM 768 O PHE A 57 -4.090 9.547 1.014 1.00 4.34 O ATOM 769 CB PHE A 57 -1.348 7.446 1.375 1.00 40.05 C ATOM 770 CG PHE A 57 -0.760 6.095 1.734 1.00 23.33 C ATOM 771 CD1 PHE A 57 -1.290 4.914 1.198 1.00 75.24 C ATOM 772 CD2 PHE A 57 0.322 6.009 2.619 1.00 52.12 C ATOM 773 CE1 PHE A 57 -0.733 3.665 1.517 1.00 40.35 C ATOM 774 CE2 PHE A 57 0.899 4.770 2.938 1.00 52.25 C ATOM 775 CZ PHE A 57 0.373 3.592 2.382 1.00 2.00 C ATOM 0 H PHE A 57 -3.244 7.340 -0.380 1.00 22.20 H new ATOM 0 HA PHE A 57 -3.081 7.040 2.559 1.00 0.41 H new ATOM 0 HB2 PHE A 57 -1.156 7.643 0.320 1.00 40.05 H new ATOM 0 HB3 PHE A 57 -0.828 8.217 1.944 1.00 40.05 H new ATOM 0 HD1 PHE A 57 -2.138 4.965 0.531 1.00 75.24 H new ATOM 0 HD2 PHE A 57 0.719 6.910 3.063 1.00 52.12 H new ATOM 0 HE1 PHE A 57 -1.153 2.762 1.099 1.00 40.35 H new ATOM 0 HE2 PHE A 57 1.744 4.722 3.608 1.00 52.25 H new ATOM 0 HZ PHE A 57 0.816 2.636 2.618 1.00 2.00 H new ATOM 784 N VAL A 58 -2.747 9.694 2.808 1.00 41.01 N ATOM 785 CA VAL A 58 -3.054 11.106 3.006 1.00 42.23 C ATOM 786 C VAL A 58 -2.131 12.029 2.202 1.00 24.42 C ATOM 787 O VAL A 58 -2.560 13.107 1.780 1.00 33.11 O ATOM 788 CB VAL A 58 -3.080 11.455 4.493 1.00 35.21 C ATOM 789 CG1 VAL A 58 -4.307 10.825 5.165 1.00 41.23 C ATOM 790 CG2 VAL A 58 -1.815 11.063 5.242 1.00 55.31 C ATOM 0 H VAL A 58 -2.110 9.290 3.495 1.00 41.01 H new ATOM 0 HA VAL A 58 -4.055 11.279 2.612 1.00 42.23 H new ATOM 0 HB VAL A 58 -3.139 12.542 4.545 1.00 35.21 H new ATOM 0 HG11 VAL A 58 -4.313 11.081 6.224 1.00 41.23 H new ATOM 0 HG12 VAL A 58 -5.214 11.204 4.694 1.00 41.23 H new ATOM 0 HG13 VAL A 58 -4.266 9.741 5.054 1.00 41.23 H new ATOM 0 HG21 VAL A 58 -1.911 11.344 6.291 1.00 55.31 H new ATOM 0 HG22 VAL A 58 -1.667 9.986 5.167 1.00 55.31 H new ATOM 0 HG23 VAL A 58 -0.959 11.578 4.806 1.00 55.31 H new ATOM 800 N ARG A 59 -0.875 11.629 1.982 1.00 62.33 N ATOM 801 CA ARG A 59 0.106 12.429 1.260 1.00 64.42 C ATOM 802 C ARG A 59 1.188 11.525 0.678 1.00 61.31 C ATOM 803 O ARG A 59 1.372 10.387 1.115 1.00 14.23 O ATOM 804 CB ARG A 59 0.659 13.499 2.226 1.00 64.44 C ATOM 805 CG ARG A 59 1.613 14.504 1.567 1.00 63.23 C ATOM 806 CD ARG A 59 1.835 15.761 2.421 1.00 64.54 C ATOM 807 NE ARG A 59 1.137 16.948 1.892 1.00 12.14 N ATOM 808 CZ ARG A 59 -0.136 17.317 2.074 1.00 54.31 C ATOM 809 NH1 ARG A 59 -0.958 16.600 2.826 1.00 42.14 N ATOM 810 NH2 ARG A 59 -0.599 18.402 1.463 1.00 53.31 N ATOM 0 H ARG A 59 -0.512 10.732 2.305 1.00 62.33 H new ATOM 0 HA ARG A 59 -0.346 12.943 0.412 1.00 64.42 H new ATOM 0 HB2 ARG A 59 -0.177 14.043 2.666 1.00 64.44 H new ATOM 0 HB3 ARG A 59 1.181 13.001 3.043 1.00 64.44 H new ATOM 0 HG2 ARG A 59 2.573 14.021 1.384 1.00 63.23 H new ATOM 0 HG3 ARG A 59 1.212 14.796 0.596 1.00 63.23 H new ATOM 0 HD2 ARG A 59 1.492 15.568 3.438 1.00 64.54 H new ATOM 0 HD3 ARG A 59 2.903 15.970 2.479 1.00 64.54 H new ATOM 0 HE ARG A 59 1.699 17.570 1.311 1.00 12.14 H new ATOM 0 HH11 ARG A 59 -0.624 15.749 3.279 1.00 42.14 H new ATOM 0 HH12 ARG A 59 -1.925 16.899 2.952 1.00 42.14 H new ATOM 0 HH21 ARG A 59 0.015 18.948 0.859 1.00 53.31 H new ATOM 0 HH22 ARG A 59 -1.569 18.689 1.598 1.00 53.31 H new ATOM 821 N LYS A 60 1.908 12.033 -0.322 1.00 34.43 N ATOM 822 CA LYS A 60 2.922 11.299 -1.066 1.00 60.34 C ATOM 823 C LYS A 60 4.130 10.953 -0.205 1.00 13.02 C ATOM 824 O LYS A 60 4.827 9.994 -0.530 1.00 20.54 O ATOM 825 CB LYS A 60 3.333 12.142 -2.278 1.00 11.31 C ATOM 826 CG LYS A 60 4.347 11.433 -3.183 1.00 24.31 C ATOM 827 CD LYS A 60 4.194 11.953 -4.608 1.00 61.51 C ATOM 828 CE LYS A 60 5.122 11.218 -5.561 1.00 43.13 C ATOM 829 NZ LYS A 60 5.103 11.871 -6.885 1.00 42.12 N ATOM 0 H LYS A 60 1.796 12.995 -0.643 1.00 34.43 H new ATOM 0 HA LYS A 60 2.502 10.348 -1.394 1.00 60.34 H new ATOM 0 HB2 LYS A 60 2.445 12.389 -2.860 1.00 11.31 H new ATOM 0 HB3 LYS A 60 3.759 13.083 -1.931 1.00 11.31 H new ATOM 0 HG2 LYS A 60 5.361 11.612 -2.824 1.00 24.31 H new ATOM 0 HG3 LYS A 60 4.185 10.355 -3.157 1.00 24.31 H new ATOM 0 HD2 LYS A 60 3.161 11.830 -4.934 1.00 61.51 H new ATOM 0 HD3 LYS A 60 4.412 13.021 -4.634 1.00 61.51 H new ATOM 0 HE2 LYS A 60 6.137 11.213 -5.163 1.00 43.13 H new ATOM 0 HE3 LYS A 60 4.811 10.177 -5.655 1.00 43.13 H new ATOM 0 HZ1 LYS A 60 5.645 11.297 -7.563 1.00 42.12 H new ATOM 0 HZ2 LYS A 60 4.120 11.960 -7.214 1.00 42.12 H new ATOM 0 HZ3 LYS A 60 5.531 12.816 -6.812 1.00 42.12 H new ATOM 839 N GLU A 61 4.381 11.681 0.882 1.00 4.14 N ATOM 840 CA GLU A 61 5.456 11.343 1.810 1.00 15.22 C ATOM 841 C GLU A 61 5.215 9.949 2.388 1.00 31.20 C ATOM 842 O GLU A 61 6.082 9.078 2.283 1.00 72.25 O ATOM 843 CB GLU A 61 5.560 12.399 2.921 1.00 42.35 C ATOM 844 CG GLU A 61 6.295 13.639 2.406 1.00 35.53 C ATOM 845 CD GLU A 61 6.375 14.741 3.459 1.00 11.03 C ATOM 846 OE1 GLU A 61 7.066 14.560 4.491 1.00 32.40 O ATOM 847 OE2 GLU A 61 5.788 15.823 3.230 1.00 41.32 O ATOM 0 H GLU A 61 3.851 12.513 1.141 1.00 4.14 H new ATOM 0 HA GLU A 61 6.406 11.335 1.275 1.00 15.22 H new ATOM 0 HB2 GLU A 61 4.563 12.675 3.265 1.00 42.35 H new ATOM 0 HB3 GLU A 61 6.089 11.984 3.779 1.00 42.35 H new ATOM 0 HG2 GLU A 61 7.302 13.360 2.097 1.00 35.53 H new ATOM 0 HG3 GLU A 61 5.785 14.020 1.521 1.00 35.53 H new ATOM 852 N ASP A 62 4.033 9.726 2.963 1.00 11.01 N ATOM 853 CA ASP A 62 3.678 8.437 3.552 1.00 14.33 C ATOM 854 C ASP A 62 3.567 7.385 2.451 1.00 63.33 C ATOM 855 O ASP A 62 4.059 6.267 2.611 1.00 13.43 O ATOM 856 CB ASP A 62 2.349 8.516 4.310 1.00 1.20 C ATOM 857 CG ASP A 62 2.345 9.369 5.574 1.00 52.04 C ATOM 858 OD1 ASP A 62 3.389 9.426 6.265 1.00 62.41 O ATOM 859 OD2 ASP A 62 1.267 9.948 5.847 1.00 43.25 O ATOM 0 H ASP A 62 3.299 10.431 3.033 1.00 11.01 H new ATOM 0 HA ASP A 62 4.461 8.162 4.259 1.00 14.33 H new ATOM 0 HB2 ASP A 62 1.590 8.905 3.631 1.00 1.20 H new ATOM 0 HB3 ASP A 62 2.047 7.504 4.579 1.00 1.20 H new ATOM 863 N MET A 63 2.969 7.748 1.306 1.00 24.53 N ATOM 864 CA MET A 63 2.889 6.853 0.155 1.00 0.13 C ATOM 865 C MET A 63 4.280 6.339 -0.210 1.00 55.13 C ATOM 866 O MET A 63 4.470 5.132 -0.321 1.00 4.11 O ATOM 867 CB MET A 63 2.240 7.534 -1.056 1.00 51.11 C ATOM 868 CG MET A 63 1.994 6.495 -2.154 1.00 33.12 C ATOM 869 SD MET A 63 1.258 7.130 -3.671 1.00 20.42 S ATOM 870 CE MET A 63 2.486 8.346 -4.168 1.00 0.40 C ATOM 0 H MET A 63 2.534 8.659 1.158 1.00 24.53 H new ATOM 0 HA MET A 63 2.256 6.012 0.436 1.00 0.13 H new ATOM 0 HB2 MET A 63 1.299 8.000 -0.764 1.00 51.11 H new ATOM 0 HB3 MET A 63 2.886 8.328 -1.430 1.00 51.11 H new ATOM 0 HG2 MET A 63 2.944 6.022 -2.402 1.00 33.12 H new ATOM 0 HG3 MET A 63 1.345 5.716 -1.754 1.00 33.12 H new ATOM 0 HE1 MET A 63 2.274 8.683 -5.183 1.00 0.40 H new ATOM 0 HE2 MET A 63 2.451 9.197 -3.488 1.00 0.40 H new ATOM 0 HE3 MET A 63 3.478 7.896 -4.135 1.00 0.40 H new ATOM 878 N THR A 64 5.252 7.235 -0.401 1.00 3.43 N ATOM 879 CA THR A 64 6.609 6.842 -0.763 1.00 63.15 C ATOM 880 C THR A 64 7.181 5.841 0.247 1.00 63.35 C ATOM 881 O THR A 64 7.842 4.890 -0.176 1.00 73.43 O ATOM 882 CB THR A 64 7.552 8.049 -0.905 1.00 55.04 C ATOM 883 OG1 THR A 64 7.035 9.036 -1.784 1.00 0.14 O ATOM 884 CG2 THR A 64 8.895 7.560 -1.466 1.00 20.51 C ATOM 0 H THR A 64 5.119 8.242 -0.309 1.00 3.43 H new ATOM 0 HA THR A 64 6.542 6.362 -1.739 1.00 63.15 H new ATOM 0 HB THR A 64 7.665 8.499 0.081 1.00 55.04 H new ATOM 0 HG1 THR A 64 6.218 9.418 -1.402 1.00 0.14 H new ATOM 0 HG21 THR A 64 9.574 8.406 -1.572 1.00 20.51 H new ATOM 0 HG22 THR A 64 9.329 6.829 -0.784 1.00 20.51 H new ATOM 0 HG23 THR A 64 8.736 7.098 -2.440 1.00 20.51 H new ATOM 892 N TYR A 65 6.937 6.021 1.552 1.00 23.23 N ATOM 893 CA TYR A 65 7.418 5.075 2.551 1.00 60.12 C ATOM 894 C TYR A 65 6.909 3.672 2.211 1.00 35.33 C ATOM 895 O TYR A 65 7.698 2.733 2.165 1.00 54.32 O ATOM 896 CB TYR A 65 7.040 5.508 3.971 1.00 33.24 C ATOM 897 CG TYR A 65 7.750 4.714 5.056 1.00 35.40 C ATOM 898 CD1 TYR A 65 7.233 3.479 5.485 1.00 23.14 C ATOM 899 CD2 TYR A 65 8.922 5.212 5.651 1.00 2.22 C ATOM 900 CE1 TYR A 65 7.821 2.778 6.552 1.00 14.30 C ATOM 901 CE2 TYR A 65 9.545 4.499 6.693 1.00 3.24 C ATOM 902 CZ TYR A 65 8.984 3.291 7.165 1.00 34.52 C ATOM 903 OH TYR A 65 9.582 2.607 8.177 1.00 42.03 O ATOM 0 H TYR A 65 6.413 6.809 1.932 1.00 23.23 H new ATOM 0 HA TYR A 65 8.508 5.057 2.528 1.00 60.12 H new ATOM 0 HB2 TYR A 65 7.273 6.566 4.094 1.00 33.24 H new ATOM 0 HB3 TYR A 65 5.963 5.402 4.100 1.00 33.24 H new ATOM 0 HD1 TYR A 65 6.370 3.062 4.987 1.00 23.14 H new ATOM 0 HD2 TYR A 65 9.346 6.144 5.308 1.00 2.22 H new ATOM 0 HE1 TYR A 65 7.386 1.853 6.900 1.00 14.30 H new ATOM 0 HE2 TYR A 65 10.456 4.877 7.134 1.00 3.24 H new ATOM 0 HH TYR A 65 10.371 3.101 8.484 1.00 42.03 H new ATOM 912 N ALA A 66 5.628 3.520 1.864 1.00 4.11 N ATOM 913 CA ALA A 66 5.075 2.226 1.474 1.00 13.33 C ATOM 914 C ALA A 66 5.842 1.607 0.298 1.00 4.31 C ATOM 915 O ALA A 66 6.161 0.419 0.329 1.00 74.24 O ATOM 916 CB ALA A 66 3.584 2.349 1.151 1.00 32.31 C ATOM 0 H ALA A 66 4.953 4.284 1.846 1.00 4.11 H new ATOM 0 HA ALA A 66 5.189 1.553 2.323 1.00 13.33 H new ATOM 0 HB1 ALA A 66 3.192 1.373 0.863 1.00 32.31 H new ATOM 0 HB2 ALA A 66 3.050 2.709 2.030 1.00 32.31 H new ATOM 0 HB3 ALA A 66 3.446 3.052 0.330 1.00 32.31 H new ATOM 922 N VAL A 67 6.199 2.400 -0.713 1.00 60.55 N ATOM 923 CA VAL A 67 6.867 1.916 -1.923 1.00 55.22 C ATOM 924 C VAL A 67 8.297 1.439 -1.611 1.00 63.12 C ATOM 925 O VAL A 67 8.871 0.683 -2.404 1.00 23.43 O ATOM 926 CB VAL A 67 6.841 3.020 -3.009 1.00 34.11 C ATOM 927 CG1 VAL A 67 7.296 2.528 -4.392 1.00 62.34 C ATOM 928 CG2 VAL A 67 5.433 3.593 -3.229 1.00 72.31 C ATOM 0 H VAL A 67 6.031 3.406 -0.715 1.00 60.55 H new ATOM 0 HA VAL A 67 6.329 1.051 -2.310 1.00 55.22 H new ATOM 0 HB VAL A 67 7.528 3.771 -2.620 1.00 34.11 H new ATOM 0 HG11 VAL A 67 7.253 3.352 -5.104 1.00 62.34 H new ATOM 0 HG12 VAL A 67 8.319 2.157 -4.328 1.00 62.34 H new ATOM 0 HG13 VAL A 67 6.639 1.725 -4.727 1.00 62.34 H new ATOM 0 HG21 VAL A 67 5.470 4.363 -4.000 1.00 72.31 H new ATOM 0 HG22 VAL A 67 4.761 2.795 -3.545 1.00 72.31 H new ATOM 0 HG23 VAL A 67 5.068 4.028 -2.299 1.00 72.31 H new ATOM 938 N ARG A 68 8.885 1.834 -0.472 1.00 41.11 N ATOM 939 CA ARG A 68 10.260 1.485 -0.105 1.00 72.32 C ATOM 940 C ARG A 68 10.361 0.582 1.125 1.00 51.45 C ATOM 941 O ARG A 68 11.407 -0.044 1.315 1.00 74.23 O ATOM 942 CB ARG A 68 11.121 2.754 -0.021 1.00 72.32 C ATOM 943 CG ARG A 68 10.811 3.638 1.186 1.00 4.44 C ATOM 944 CD ARG A 68 11.612 4.948 1.150 1.00 75.52 C ATOM 945 NE ARG A 68 11.502 5.715 2.403 1.00 34.23 N ATOM 946 CZ ARG A 68 12.206 5.529 3.528 1.00 41.12 C ATOM 947 NH1 ARG A 68 13.096 4.552 3.656 1.00 61.43 N ATOM 948 NH2 ARG A 68 12.011 6.359 4.538 1.00 74.33 N ATOM 0 H ARG A 68 8.413 2.410 0.225 1.00 41.11 H new ATOM 0 HA ARG A 68 10.668 0.864 -0.902 1.00 72.32 H new ATOM 0 HB2 ARG A 68 12.172 2.466 0.013 1.00 72.32 H new ATOM 0 HB3 ARG A 68 10.980 3.337 -0.931 1.00 72.32 H new ATOM 0 HG2 ARG A 68 9.745 3.864 1.208 1.00 4.44 H new ATOM 0 HG3 ARG A 68 11.041 3.096 2.103 1.00 4.44 H new ATOM 0 HD2 ARG A 68 12.661 4.723 0.957 1.00 75.52 H new ATOM 0 HD3 ARG A 68 11.260 5.562 0.321 1.00 75.52 H new ATOM 0 HE ARG A 68 10.816 6.469 2.416 1.00 34.23 H new ATOM 0 HH11 ARG A 68 13.264 3.910 2.881 1.00 61.43 H new ATOM 0 HH12 ARG A 68 13.612 4.443 4.529 1.00 61.43 H new ATOM 0 HH21 ARG A 68 11.337 7.120 4.450 1.00 74.33 H new ATOM 0 HH22 ARG A 68 12.534 6.239 5.405 1.00 74.33 H new ATOM 959 N LYS A 69 9.304 0.453 1.926 1.00 42.32 N ATOM 960 CA LYS A 69 9.302 -0.235 3.220 1.00 61.12 C ATOM 961 C LYS A 69 8.101 -1.173 3.389 1.00 72.35 C ATOM 962 O LYS A 69 8.001 -1.811 4.432 1.00 22.42 O ATOM 963 CB LYS A 69 9.328 0.832 4.338 1.00 1.24 C ATOM 964 CG LYS A 69 10.698 1.048 4.998 1.00 20.43 C ATOM 965 CD LYS A 69 10.876 0.113 6.200 1.00 51.43 C ATOM 966 CE LYS A 69 11.969 0.591 7.156 1.00 51.34 C ATOM 967 NZ LYS A 69 13.331 0.333 6.657 1.00 62.13 N ATOM 0 H LYS A 69 8.391 0.838 1.684 1.00 42.32 H new ATOM 0 HA LYS A 69 10.187 -0.869 3.277 1.00 61.12 H new ATOM 0 HB2 LYS A 69 8.988 1.781 3.922 1.00 1.24 H new ATOM 0 HB3 LYS A 69 8.611 0.547 5.108 1.00 1.24 H new ATOM 0 HG2 LYS A 69 11.490 0.868 4.271 1.00 20.43 H new ATOM 0 HG3 LYS A 69 10.792 2.085 5.321 1.00 20.43 H new ATOM 0 HD2 LYS A 69 9.932 0.038 6.740 1.00 51.43 H new ATOM 0 HD3 LYS A 69 11.121 -0.888 5.845 1.00 51.43 H new ATOM 0 HE2 LYS A 69 11.849 1.660 7.329 1.00 51.34 H new ATOM 0 HE3 LYS A 69 11.842 0.096 8.119 1.00 51.34 H new ATOM 0 HZ1 LYS A 69 14.026 0.679 7.349 1.00 62.13 H new ATOM 0 HZ2 LYS A 69 13.462 -0.689 6.517 1.00 62.13 H new ATOM 0 HZ3 LYS A 69 13.468 0.826 5.752 1.00 62.13 H new ATOM 977 N LEU A 70 7.188 -1.272 2.414 1.00 0.30 N ATOM 978 CA LEU A 70 5.953 -2.057 2.518 1.00 31.50 C ATOM 979 C LEU A 70 5.675 -2.814 1.205 1.00 34.53 C ATOM 980 O LEU A 70 4.539 -3.194 0.945 1.00 44.05 O ATOM 981 CB LEU A 70 4.791 -1.124 2.961 1.00 35.50 C ATOM 982 CG LEU A 70 3.711 -1.684 3.917 1.00 4.24 C ATOM 983 CD1 LEU A 70 2.824 -2.779 3.330 1.00 12.11 C ATOM 984 CD2 LEU A 70 4.308 -2.159 5.248 1.00 22.11 C ATOM 0 H LEU A 70 7.290 -0.800 1.515 1.00 0.30 H new ATOM 0 HA LEU A 70 6.056 -2.828 3.282 1.00 31.50 H new ATOM 0 HB2 LEU A 70 5.233 -0.249 3.438 1.00 35.50 H new ATOM 0 HB3 LEU A 70 4.286 -0.775 2.060 1.00 35.50 H new ATOM 0 HG LEU A 70 3.059 -0.828 4.091 1.00 4.24 H new ATOM 0 HD11 LEU A 70 2.102 -3.103 4.079 1.00 12.11 H new ATOM 0 HD12 LEU A 70 2.295 -2.391 2.460 1.00 12.11 H new ATOM 0 HD13 LEU A 70 3.441 -3.626 3.031 1.00 12.11 H new ATOM 0 HD21 LEU A 70 3.513 -2.544 5.887 1.00 22.11 H new ATOM 0 HD22 LEU A 70 5.036 -2.948 5.059 1.00 22.11 H new ATOM 0 HD23 LEU A 70 4.800 -1.323 5.745 1.00 22.11 H new ATOM 995 N ASP A 71 6.677 -3.056 0.348 1.00 53.11 N ATOM 996 CA ASP A 71 6.515 -3.867 -0.862 1.00 62.32 C ATOM 997 C ASP A 71 7.109 -5.271 -0.647 1.00 35.13 C ATOM 998 O ASP A 71 7.890 -5.481 0.283 1.00 3.01 O ATOM 999 CB ASP A 71 7.151 -3.158 -2.073 1.00 33.52 C ATOM 1000 CG ASP A 71 8.323 -3.924 -2.699 1.00 61.54 C ATOM 1001 OD1 ASP A 71 9.452 -3.895 -2.169 1.00 34.43 O ATOM 1002 OD2 ASP A 71 8.083 -4.620 -3.716 1.00 23.10 O ATOM 0 H ASP A 71 7.622 -2.694 0.476 1.00 53.11 H new ATOM 0 HA ASP A 71 5.452 -3.986 -1.072 1.00 62.32 H new ATOM 0 HB2 ASP A 71 6.385 -3.001 -2.833 1.00 33.52 H new ATOM 0 HB3 ASP A 71 7.499 -2.173 -1.763 1.00 33.52 H new ATOM 1006 N ASN A 72 6.758 -6.229 -1.518 1.00 21.42 N ATOM 1007 CA ASN A 72 7.213 -7.628 -1.502 1.00 61.21 C ATOM 1008 C ASN A 72 6.811 -8.355 -0.208 1.00 35.11 C ATOM 1009 O ASN A 72 7.363 -9.405 0.117 1.00 61.11 O ATOM 1010 CB ASN A 72 8.730 -7.705 -1.788 1.00 0.24 C ATOM 1011 CG ASN A 72 9.135 -8.925 -2.615 1.00 40.45 C ATOM 1012 OD1 ASN A 72 9.822 -8.706 -3.730 1.00 41.23 O flip ATOM 1013 ND2 ASN A 72 8.893 -10.070 -2.253 1.00 21.30 N flip ATOM 0 H ASN A 72 6.118 -6.040 -2.290 1.00 21.42 H new ATOM 0 HA ASN A 72 6.702 -8.160 -2.304 1.00 61.21 H new ATOM 0 HB2 ASN A 72 9.039 -6.801 -2.314 1.00 0.24 H new ATOM 0 HB3 ASN A 72 9.269 -7.723 -0.841 1.00 0.24 H new ATOM 0 HD21 ASN A 72 8.365 -10.233 -1.396 1.00 21.30 H new ATOM 0 HD22 ASN A 72 9.220 -10.860 -2.809 1.00 21.30 H new ATOM 1019 N THR A 73 5.915 -7.776 0.593 1.00 15.10 N ATOM 1020 CA THR A 73 5.653 -8.231 1.945 1.00 15.23 C ATOM 1021 C THR A 73 4.855 -9.527 1.932 1.00 44.25 C ATOM 1022 O THR A 73 4.237 -9.884 0.928 1.00 14.12 O ATOM 1023 CB THR A 73 4.901 -7.139 2.726 1.00 41.12 C ATOM 1024 OG1 THR A 73 3.676 -6.818 2.103 1.00 40.03 O ATOM 1025 CG2 THR A 73 5.711 -5.852 2.836 1.00 21.53 C ATOM 0 H THR A 73 5.351 -6.974 0.313 1.00 15.10 H new ATOM 0 HA THR A 73 6.604 -8.427 2.440 1.00 15.23 H new ATOM 0 HB THR A 73 4.729 -7.550 3.721 1.00 41.12 H new ATOM 0 HG1 THR A 73 2.981 -7.438 2.409 1.00 40.03 H new ATOM 0 HG21 THR A 73 5.141 -5.110 3.395 1.00 21.53 H new ATOM 0 HG22 THR A 73 6.648 -6.055 3.354 1.00 21.53 H new ATOM 0 HG23 THR A 73 5.924 -5.470 1.838 1.00 21.53 H new ATOM 1033 N LYS A 74 4.753 -10.181 3.086 1.00 41.13 N ATOM 1034 CA LYS A 74 3.628 -11.062 3.363 1.00 21.31 C ATOM 1035 C LYS A 74 2.327 -10.249 3.398 1.00 1.41 C ATOM 1036 O LYS A 74 2.356 -9.014 3.461 1.00 62.45 O ATOM 1037 CB LYS A 74 3.901 -11.820 4.672 1.00 12.33 C ATOM 1038 CG LYS A 74 3.284 -13.222 4.646 1.00 55.03 C ATOM 1039 CD LYS A 74 3.862 -14.146 5.726 1.00 22.12 C ATOM 1040 CE LYS A 74 4.130 -15.533 5.130 1.00 71.32 C ATOM 1041 NZ LYS A 74 5.398 -15.597 4.376 1.00 14.10 N ATOM 0 H LYS A 74 5.435 -10.116 3.841 1.00 41.13 H new ATOM 0 HA LYS A 74 3.509 -11.803 2.573 1.00 21.31 H new ATOM 0 HB2 LYS A 74 4.976 -11.897 4.832 1.00 12.33 H new ATOM 0 HB3 LYS A 74 3.494 -11.257 5.512 1.00 12.33 H new ATOM 0 HG2 LYS A 74 2.205 -13.142 4.782 1.00 55.03 H new ATOM 0 HG3 LYS A 74 3.449 -13.669 3.666 1.00 55.03 H new ATOM 0 HD2 LYS A 74 4.786 -13.725 6.122 1.00 22.12 H new ATOM 0 HD3 LYS A 74 3.165 -14.227 6.560 1.00 22.12 H new ATOM 0 HE2 LYS A 74 4.152 -16.270 5.933 1.00 71.32 H new ATOM 0 HE3 LYS A 74 3.306 -15.805 4.470 1.00 71.32 H new ATOM 0 HZ1 LYS A 74 5.528 -16.556 3.996 1.00 14.10 H new ATOM 0 HZ2 LYS A 74 5.370 -14.915 3.592 1.00 14.10 H new ATOM 0 HZ3 LYS A 74 6.190 -15.365 5.009 1.00 14.10 H new ATOM 1051 N PHE A 75 1.200 -10.948 3.358 1.00 33.14 N ATOM 1052 CA PHE A 75 -0.123 -10.444 3.657 1.00 44.41 C ATOM 1053 C PHE A 75 -0.905 -11.559 4.309 1.00 73.15 C ATOM 1054 O PHE A 75 -0.801 -12.695 3.858 1.00 12.24 O ATOM 1055 CB PHE A 75 -0.835 -10.003 2.377 1.00 22.34 C ATOM 1056 CG PHE A 75 -2.226 -9.477 2.633 1.00 52.13 C ATOM 1057 CD1 PHE A 75 -2.412 -8.274 3.336 1.00 34.53 C ATOM 1058 CD2 PHE A 75 -3.336 -10.242 2.242 1.00 23.11 C ATOM 1059 CE1 PHE A 75 -3.714 -7.852 3.647 1.00 55.01 C ATOM 1060 CE2 PHE A 75 -4.636 -9.791 2.508 1.00 34.55 C ATOM 1061 CZ PHE A 75 -4.826 -8.595 3.218 1.00 54.42 C ATOM 0 H PHE A 75 1.190 -11.935 3.101 1.00 33.14 H new ATOM 0 HA PHE A 75 -0.048 -9.581 4.318 1.00 44.41 H new ATOM 0 HB2 PHE A 75 -0.244 -9.230 1.886 1.00 22.34 H new ATOM 0 HB3 PHE A 75 -0.891 -10.847 1.689 1.00 22.34 H new ATOM 0 HD1 PHE A 75 -1.561 -7.680 3.634 1.00 34.53 H new ATOM 0 HD2 PHE A 75 -3.187 -11.183 1.733 1.00 23.11 H new ATOM 0 HE1 PHE A 75 -3.862 -6.949 4.221 1.00 55.01 H new ATOM 0 HE2 PHE A 75 -5.488 -10.361 2.168 1.00 34.55 H new ATOM 0 HZ PHE A 75 -5.825 -8.247 3.434 1.00 54.42 H new ATOM 1070 N ARG A 76 -1.686 -11.257 5.345 1.00 62.23 N ATOM 1071 CA ARG A 76 -2.469 -12.266 6.043 1.00 72.42 C ATOM 1072 C ARG A 76 -3.879 -12.267 5.481 1.00 43.40 C ATOM 1073 O ARG A 76 -4.461 -11.208 5.258 1.00 55.01 O ATOM 1074 CB ARG A 76 -2.405 -12.063 7.566 1.00 74.25 C ATOM 1075 CG ARG A 76 -3.269 -10.894 8.040 1.00 34.11 C ATOM 1076 CD ARG A 76 -2.758 -10.292 9.346 1.00 63.23 C ATOM 1077 NE ARG A 76 -3.540 -9.093 9.636 1.00 42.23 N ATOM 1078 CZ ARG A 76 -3.160 -7.972 10.248 1.00 40.23 C ATOM 1079 NH1 ARG A 76 -1.876 -7.703 10.480 1.00 24.32 N ATOM 1080 NH2 ARG A 76 -4.112 -7.127 10.602 1.00 60.44 N ATOM 0 H ARG A 76 -1.791 -10.314 5.719 1.00 62.23 H new ATOM 0 HA ARG A 76 -2.049 -13.258 5.874 1.00 72.42 H new ATOM 0 HB2 ARG A 76 -2.730 -12.976 8.065 1.00 74.25 H new ATOM 0 HB3 ARG A 76 -1.371 -11.889 7.863 1.00 74.25 H new ATOM 0 HG2 ARG A 76 -3.289 -10.123 7.270 1.00 34.11 H new ATOM 0 HG3 ARG A 76 -4.295 -11.235 8.176 1.00 34.11 H new ATOM 0 HD2 ARG A 76 -2.852 -11.012 10.159 1.00 63.23 H new ATOM 0 HD3 ARG A 76 -1.700 -10.044 9.261 1.00 63.23 H new ATOM 0 HE ARG A 76 -4.512 -9.117 9.327 1.00 42.23 H new ATOM 0 HH11 ARG A 76 -1.156 -8.363 10.187 1.00 24.32 H new ATOM 0 HH12 ARG A 76 -1.613 -6.837 10.951 1.00 24.32 H new ATOM 0 HH21 ARG A 76 -5.088 -7.347 10.404 1.00 60.44 H new ATOM 0 HH22 ARG A 76 -3.871 -6.255 11.073 1.00 60.44 H new ATOM 1091 N SER A 77 -4.410 -13.452 5.259 1.00 24.41 N ATOM 1092 CA SER A 77 -5.644 -13.664 4.533 1.00 13.14 C ATOM 1093 C SER A 77 -6.705 -14.124 5.527 1.00 41.44 C ATOM 1094 O SER A 77 -6.397 -14.358 6.702 1.00 13.01 O ATOM 1095 CB SER A 77 -5.350 -14.732 3.471 1.00 60.10 C ATOM 1096 OG SER A 77 -4.030 -14.606 2.954 1.00 43.43 O ATOM 0 H SER A 77 -3.983 -14.318 5.588 1.00 24.41 H new ATOM 0 HA SER A 77 -6.013 -12.762 4.044 1.00 13.14 H new ATOM 0 HB2 SER A 77 -5.478 -15.723 3.906 1.00 60.10 H new ATOM 0 HB3 SER A 77 -6.070 -14.645 2.657 1.00 60.10 H new ATOM 0 HG SER A 77 -3.570 -15.469 3.016 1.00 43.43 H new ATOM 1101 N HIS A 78 -7.953 -14.268 5.086 1.00 71.40 N ATOM 1102 CA HIS A 78 -9.022 -14.711 5.970 1.00 44.22 C ATOM 1103 C HIS A 78 -9.082 -16.242 6.073 1.00 72.31 C ATOM 1104 O HIS A 78 -9.772 -16.771 6.936 1.00 3.05 O ATOM 1105 CB HIS A 78 -10.355 -14.099 5.503 1.00 0.45 C ATOM 1106 CG HIS A 78 -11.170 -13.477 6.611 1.00 15.04 C ATOM 1107 ND1 HIS A 78 -10.698 -12.907 7.780 1.00 40.24 N ATOM 1108 CD2 HIS A 78 -12.530 -13.335 6.603 1.00 20.21 C ATOM 1109 CE1 HIS A 78 -11.755 -12.469 8.479 1.00 40.21 C ATOM 1110 NE2 HIS A 78 -12.892 -12.687 7.791 1.00 51.12 N ATOM 0 H HIS A 78 -8.245 -14.085 4.126 1.00 71.40 H new ATOM 0 HA HIS A 78 -8.817 -14.357 6.980 1.00 44.22 H new ATOM 0 HB2 HIS A 78 -10.149 -13.340 4.748 1.00 0.45 H new ATOM 0 HB3 HIS A 78 -10.950 -14.875 5.021 1.00 0.45 H new ATOM 0 HD2 HIS A 78 -13.202 -13.662 5.824 1.00 20.21 H new ATOM 0 HE1 HIS A 78 -11.702 -12.008 9.454 1.00 40.21 H new ATOM 0 HE2 HIS A 78 -13.836 -12.430 8.080 1.00 51.12 H new ATOM 1117 N GLU A 79 -8.360 -16.969 5.216 1.00 22.25 N ATOM 1118 CA GLU A 79 -8.512 -18.404 4.998 1.00 41.10 C ATOM 1119 C GLU A 79 -7.411 -19.205 5.718 1.00 22.54 C ATOM 1120 O GLU A 79 -6.924 -20.228 5.225 1.00 72.13 O ATOM 1121 CB GLU A 79 -8.603 -18.618 3.478 1.00 22.54 C ATOM 1122 CG GLU A 79 -9.889 -18.094 2.838 1.00 13.14 C ATOM 1123 CD GLU A 79 -11.128 -18.942 3.143 1.00 2.01 C ATOM 1124 OE1 GLU A 79 -11.558 -18.992 4.318 1.00 71.20 O ATOM 1125 OE2 GLU A 79 -11.660 -19.561 2.189 1.00 54.22 O ATOM 0 H GLU A 79 -7.629 -16.557 4.636 1.00 22.25 H new ATOM 0 HA GLU A 79 -9.426 -18.794 5.445 1.00 41.10 H new ATOM 0 HB2 GLU A 79 -7.752 -18.130 3.004 1.00 22.54 H new ATOM 0 HB3 GLU A 79 -8.517 -19.684 3.268 1.00 22.54 H new ATOM 0 HG2 GLU A 79 -10.065 -17.075 3.183 1.00 13.14 H new ATOM 0 HG3 GLU A 79 -9.751 -18.046 1.758 1.00 13.14 H new ATOM 1130 N GLY A 80 -6.988 -18.709 6.886 1.00 12.03 N ATOM 1131 CA GLY A 80 -5.997 -19.344 7.751 1.00 3.02 C ATOM 1132 C GLY A 80 -4.593 -19.362 7.157 1.00 24.14 C ATOM 1133 O GLY A 80 -3.731 -20.108 7.623 1.00 0.31 O ATOM 0 H GLY A 80 -7.338 -17.829 7.263 1.00 12.03 H new ATOM 0 HA2 GLY A 80 -5.972 -18.820 8.707 1.00 3.02 H new ATOM 0 HA3 GLY A 80 -6.309 -20.368 7.957 1.00 3.02 H new ATOM 1137 N GLU A 81 -4.345 -18.552 6.132 1.00 52.40 N ATOM 1138 CA GLU A 81 -3.097 -18.520 5.396 1.00 40.44 C ATOM 1139 C GLU A 81 -2.624 -17.082 5.222 1.00 1.14 C ATOM 1140 O GLU A 81 -3.283 -16.144 5.697 1.00 23.51 O ATOM 1141 CB GLU A 81 -3.241 -19.321 4.092 1.00 51.22 C ATOM 1142 CG GLU A 81 -4.452 -18.987 3.200 1.00 4.42 C ATOM 1143 CD GLU A 81 -4.355 -17.693 2.390 1.00 3.21 C ATOM 1144 OE1 GLU A 81 -3.316 -17.005 2.397 1.00 13.14 O ATOM 1145 OE2 GLU A 81 -5.385 -17.324 1.787 1.00 1.12 O ATOM 0 H GLU A 81 -5.031 -17.882 5.785 1.00 52.40 H new ATOM 0 HA GLU A 81 -2.303 -19.014 5.956 1.00 40.44 H new ATOM 0 HB2 GLU A 81 -2.335 -19.176 3.503 1.00 51.22 H new ATOM 0 HB3 GLU A 81 -3.289 -20.380 4.347 1.00 51.22 H new ATOM 0 HG2 GLU A 81 -4.606 -19.814 2.507 1.00 4.42 H new ATOM 0 HG3 GLU A 81 -5.338 -18.931 3.832 1.00 4.42 H new ATOM 1150 N THR A 82 -1.448 -16.918 4.616 1.00 43.14 N ATOM 1151 CA THR A 82 -0.860 -15.623 4.335 1.00 24.31 C ATOM 1152 C THR A 82 -0.114 -15.728 2.997 1.00 11.15 C ATOM 1153 O THR A 82 0.750 -16.605 2.871 1.00 73.10 O ATOM 1154 CB THR A 82 0.063 -15.189 5.500 1.00 61.35 C ATOM 1155 OG1 THR A 82 1.215 -16.001 5.543 1.00 64.12 O ATOM 1156 CG2 THR A 82 -0.536 -15.348 6.903 1.00 62.32 C ATOM 0 H THR A 82 -0.873 -17.700 4.304 1.00 43.14 H new ATOM 0 HA THR A 82 -1.626 -14.852 4.250 1.00 24.31 H new ATOM 0 HB THR A 82 0.249 -14.136 5.288 1.00 61.35 H new ATOM 0 HG1 THR A 82 1.339 -16.439 4.675 1.00 64.12 H new ATOM 0 HG21 THR A 82 0.188 -15.017 7.647 1.00 62.32 H new ATOM 0 HG22 THR A 82 -1.440 -14.745 6.983 1.00 62.32 H new ATOM 0 HG23 THR A 82 -0.782 -16.395 7.077 1.00 62.32 H new ATOM 1164 N ALA A 83 -0.400 -14.856 2.032 1.00 73.32 N ATOM 1165 CA ALA A 83 0.300 -14.801 0.751 1.00 22.54 C ATOM 1166 C ALA A 83 1.481 -13.829 0.831 1.00 43.21 C ATOM 1167 O ALA A 83 1.735 -13.257 1.891 1.00 3.22 O ATOM 1168 CB ALA A 83 -0.696 -14.374 -0.336 1.00 55.24 C ATOM 0 H ALA A 83 -1.137 -14.156 2.120 1.00 73.32 H new ATOM 0 HA ALA A 83 0.701 -15.784 0.503 1.00 22.54 H new ATOM 0 HB1 ALA A 83 -0.187 -14.329 -1.299 1.00 55.24 H new ATOM 0 HB2 ALA A 83 -1.509 -15.098 -0.389 1.00 55.24 H new ATOM 0 HB3 ALA A 83 -1.101 -13.392 -0.093 1.00 55.24 H new ATOM 1174 N TYR A 84 2.197 -13.596 -0.273 1.00 42.34 N ATOM 1175 CA TYR A 84 3.032 -12.422 -0.453 1.00 40.01 C ATOM 1176 C TYR A 84 2.340 -11.478 -1.439 1.00 75.21 C ATOM 1177 O TYR A 84 1.512 -11.917 -2.240 1.00 14.01 O ATOM 1178 CB TYR A 84 4.437 -12.828 -0.915 1.00 14.14 C ATOM 1179 CG TYR A 84 4.586 -13.017 -2.409 1.00 35.33 C ATOM 1180 CD1 TYR A 84 4.318 -14.269 -2.985 1.00 64.51 C ATOM 1181 CD2 TYR A 84 4.915 -11.921 -3.230 1.00 62.21 C ATOM 1182 CE1 TYR A 84 4.265 -14.410 -4.382 1.00 43.31 C ATOM 1183 CE2 TYR A 84 4.883 -12.060 -4.626 1.00 33.52 C ATOM 1184 CZ TYR A 84 4.512 -13.294 -5.208 1.00 43.13 C ATOM 1185 OH TYR A 84 4.364 -13.386 -6.560 1.00 23.42 O ATOM 0 H TYR A 84 2.208 -14.230 -1.072 1.00 42.34 H new ATOM 0 HA TYR A 84 3.160 -11.896 0.493 1.00 40.01 H new ATOM 0 HB2 TYR A 84 5.146 -12.067 -0.587 1.00 14.14 H new ATOM 0 HB3 TYR A 84 4.713 -13.757 -0.416 1.00 14.14 H new ATOM 0 HD1 TYR A 84 4.152 -15.128 -2.351 1.00 64.51 H new ATOM 0 HD2 TYR A 84 5.191 -10.976 -2.786 1.00 62.21 H new ATOM 0 HE1 TYR A 84 4.036 -15.370 -4.822 1.00 43.31 H new ATOM 0 HE2 TYR A 84 5.142 -11.223 -5.257 1.00 33.52 H new ATOM 0 HH TYR A 84 4.574 -12.522 -6.972 1.00 23.42 H new ATOM 1194 N ILE A 85 2.676 -10.188 -1.392 1.00 43.01 N ATOM 1195 CA ILE A 85 2.036 -9.139 -2.173 1.00 13.24 C ATOM 1196 C ILE A 85 3.061 -8.117 -2.657 1.00 73.31 C ATOM 1197 O ILE A 85 4.180 -8.019 -2.153 1.00 12.42 O ATOM 1198 CB ILE A 85 0.914 -8.461 -1.355 1.00 40.14 C ATOM 1199 CG1 ILE A 85 1.426 -7.859 -0.029 1.00 15.22 C ATOM 1200 CG2 ILE A 85 -0.241 -9.446 -1.121 1.00 21.13 C ATOM 1201 CD1 ILE A 85 0.465 -6.837 0.589 1.00 15.43 C ATOM 0 H ILE A 85 3.423 -9.839 -0.791 1.00 43.01 H new ATOM 0 HA ILE A 85 1.583 -9.595 -3.053 1.00 13.24 H new ATOM 0 HB ILE A 85 0.542 -7.621 -1.942 1.00 40.14 H new ATOM 0 HG12 ILE A 85 1.596 -8.665 0.685 1.00 15.22 H new ATOM 0 HG13 ILE A 85 2.389 -7.380 -0.204 1.00 15.22 H new ATOM 0 HG21 ILE A 85 -1.025 -8.957 -0.544 1.00 21.13 H new ATOM 0 HG22 ILE A 85 -0.645 -9.768 -2.081 1.00 21.13 H new ATOM 0 HG23 ILE A 85 0.126 -10.313 -0.572 1.00 21.13 H new ATOM 0 HD11 ILE A 85 0.888 -6.455 1.518 1.00 15.43 H new ATOM 0 HD12 ILE A 85 0.314 -6.012 -0.107 1.00 15.43 H new ATOM 0 HD13 ILE A 85 -0.492 -7.316 0.796 1.00 15.43 H new ATOM 1212 N ARG A 86 2.662 -7.314 -3.641 1.00 11.34 N ATOM 1213 CA ARG A 86 3.480 -6.286 -4.271 1.00 55.15 C ATOM 1214 C ARG A 86 2.648 -5.013 -4.311 1.00 41.03 C ATOM 1215 O ARG A 86 1.677 -4.950 -5.059 1.00 22.52 O ATOM 1216 CB ARG A 86 3.892 -6.758 -5.674 1.00 62.43 C ATOM 1217 CG ARG A 86 4.928 -7.897 -5.654 1.00 33.50 C ATOM 1218 CD ARG A 86 6.374 -7.421 -5.856 1.00 75.45 C ATOM 1219 NE ARG A 86 6.889 -7.893 -7.151 1.00 0.30 N ATOM 1220 CZ ARG A 86 7.869 -7.374 -7.886 1.00 54.45 C ATOM 1221 NH1 ARG A 86 8.403 -6.192 -7.598 1.00 0.33 N ATOM 1222 NH2 ARG A 86 8.291 -8.033 -8.954 1.00 13.24 N ATOM 0 H ARG A 86 1.723 -7.366 -4.035 1.00 11.34 H new ATOM 0 HA ARG A 86 4.399 -6.094 -3.717 1.00 55.15 H new ATOM 0 HB2 ARG A 86 3.005 -7.092 -6.212 1.00 62.43 H new ATOM 0 HB3 ARG A 86 4.302 -5.913 -6.228 1.00 62.43 H new ATOM 0 HG2 ARG A 86 4.858 -8.423 -4.702 1.00 33.50 H new ATOM 0 HG3 ARG A 86 4.679 -8.616 -6.435 1.00 33.50 H new ATOM 0 HD2 ARG A 86 6.415 -6.333 -5.815 1.00 75.45 H new ATOM 0 HD3 ARG A 86 7.004 -7.794 -5.048 1.00 75.45 H new ATOM 0 HE ARG A 86 6.437 -8.724 -7.534 1.00 0.30 H new ATOM 0 HH11 ARG A 86 8.062 -5.660 -6.797 1.00 0.33 H new ATOM 0 HH12 ARG A 86 9.154 -5.817 -8.178 1.00 0.33 H new ATOM 0 HH21 ARG A 86 7.866 -8.926 -9.203 1.00 13.24 H new ATOM 0 HH22 ARG A 86 9.042 -7.648 -9.527 1.00 13.24 H new ATOM 1233 N VAL A 87 2.968 -4.050 -3.452 1.00 41.34 N ATOM 1234 CA VAL A 87 2.400 -2.706 -3.495 1.00 62.21 C ATOM 1235 C VAL A 87 2.953 -2.004 -4.738 1.00 2.23 C ATOM 1236 O VAL A 87 4.138 -2.189 -5.032 1.00 12.21 O ATOM 1237 CB VAL A 87 2.808 -1.962 -2.206 1.00 13.22 C ATOM 1238 CG1 VAL A 87 2.415 -0.477 -2.217 1.00 43.21 C ATOM 1239 CG2 VAL A 87 2.175 -2.634 -0.979 1.00 41.12 C ATOM 0 H VAL A 87 3.639 -4.183 -2.695 1.00 41.34 H new ATOM 0 HA VAL A 87 1.312 -2.727 -3.552 1.00 62.21 H new ATOM 0 HB VAL A 87 3.895 -2.017 -2.155 1.00 13.22 H new ATOM 0 HG11 VAL A 87 2.729 -0.011 -1.283 1.00 43.21 H new ATOM 0 HG12 VAL A 87 2.903 0.022 -3.054 1.00 43.21 H new ATOM 0 HG13 VAL A 87 1.334 -0.388 -2.321 1.00 43.21 H new ATOM 0 HG21 VAL A 87 2.472 -2.098 -0.077 1.00 41.12 H new ATOM 0 HG22 VAL A 87 1.089 -2.613 -1.073 1.00 41.12 H new ATOM 0 HG23 VAL A 87 2.514 -3.668 -0.915 1.00 41.12 H new ATOM 1249 N LYS A 88 2.173 -1.159 -5.427 1.00 31.40 N ATOM 1250 CA LYS A 88 2.734 -0.242 -6.431 1.00 44.12 C ATOM 1251 C LYS A 88 2.007 1.089 -6.444 1.00 4.12 C ATOM 1252 O LYS A 88 0.875 1.157 -5.983 1.00 1.42 O ATOM 1253 CB LYS A 88 2.725 -0.881 -7.822 1.00 11.01 C ATOM 1254 CG LYS A 88 1.384 -1.455 -8.284 1.00 11.12 C ATOM 1255 CD LYS A 88 1.473 -2.499 -9.398 1.00 2.45 C ATOM 1256 CE LYS A 88 2.213 -1.979 -10.631 1.00 20.12 C ATOM 1257 NZ LYS A 88 3.582 -2.538 -10.756 1.00 22.54 N ATOM 0 H LYS A 88 1.162 -1.091 -5.310 1.00 31.40 H new ATOM 0 HA LYS A 88 3.769 -0.047 -6.151 1.00 44.12 H new ATOM 0 HB2 LYS A 88 3.047 -0.133 -8.546 1.00 11.01 H new ATOM 0 HB3 LYS A 88 3.466 -1.681 -7.838 1.00 11.01 H new ATOM 0 HG2 LYS A 88 0.884 -1.904 -7.426 1.00 11.12 H new ATOM 0 HG3 LYS A 88 0.754 -0.634 -8.626 1.00 11.12 H new ATOM 0 HD2 LYS A 88 1.982 -3.386 -9.020 1.00 2.45 H new ATOM 0 HD3 LYS A 88 0.467 -2.806 -9.685 1.00 2.45 H new ATOM 0 HE2 LYS A 88 1.641 -2.228 -11.525 1.00 20.12 H new ATOM 0 HE3 LYS A 88 2.272 -0.892 -10.582 1.00 20.12 H new ATOM 0 HZ1 LYS A 88 4.038 -2.153 -11.608 1.00 22.54 H new ATOM 0 HZ2 LYS A 88 4.140 -2.280 -9.917 1.00 22.54 H new ATOM 0 HZ3 LYS A 88 3.529 -3.574 -10.831 1.00 22.54 H new ATOM 1267 N VAL A 89 2.649 2.133 -6.964 1.00 40.04 N ATOM 1268 CA VAL A 89 2.046 3.446 -7.154 1.00 51.33 C ATOM 1269 C VAL A 89 1.177 3.337 -8.393 1.00 64.24 C ATOM 1270 O VAL A 89 1.584 2.732 -9.397 1.00 44.22 O ATOM 1271 CB VAL A 89 3.123 4.537 -7.318 1.00 32.42 C ATOM 1272 CG1 VAL A 89 2.525 5.941 -7.509 1.00 24.12 C ATOM 1273 CG2 VAL A 89 4.042 4.583 -6.096 1.00 33.13 C ATOM 0 H VAL A 89 3.621 2.087 -7.270 1.00 40.04 H new ATOM 0 HA VAL A 89 1.455 3.737 -6.286 1.00 51.33 H new ATOM 0 HB VAL A 89 3.681 4.267 -8.214 1.00 32.42 H new ATOM 0 HG11 VAL A 89 3.330 6.667 -7.619 1.00 24.12 H new ATOM 0 HG12 VAL A 89 1.901 5.952 -8.403 1.00 24.12 H new ATOM 0 HG13 VAL A 89 1.919 6.200 -6.641 1.00 24.12 H new ATOM 0 HG21 VAL A 89 4.794 5.360 -6.235 1.00 33.13 H new ATOM 0 HG22 VAL A 89 3.453 4.803 -5.206 1.00 33.13 H new ATOM 0 HG23 VAL A 89 4.535 3.619 -5.975 1.00 33.13 H new ATOM 1283 N ASP A 90 -0.008 3.918 -8.306 1.00 71.33 N ATOM 1284 CA ASP A 90 -0.957 4.011 -9.403 1.00 72.10 C ATOM 1285 C ASP A 90 -0.631 5.200 -10.288 1.00 34.32 C ATOM 1286 O ASP A 90 -0.310 5.008 -11.481 1.00 21.53 O ATOM 1287 CB ASP A 90 -2.380 4.169 -8.880 1.00 11.04 C ATOM 1288 CG ASP A 90 -3.325 4.296 -10.071 1.00 22.52 C ATOM 1289 OD1 ASP A 90 -3.408 3.349 -10.885 1.00 71.53 O ATOM 1290 OD2 ASP A 90 -4.047 5.317 -10.164 1.00 3.43 O ATOM 0 H ASP A 90 -0.346 4.350 -7.446 1.00 71.33 H new ATOM 0 HA ASP A 90 -0.883 3.089 -9.980 1.00 72.10 H new ATOM 0 HB2 ASP A 90 -2.656 3.310 -8.268 1.00 11.04 H new ATOM 0 HB3 ASP A 90 -2.453 5.051 -8.243 1.00 11.04 H new