USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 393 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 42 SER OG : rot -140:sc= 1.23 USER MOD Set 1.2: A 44 HIS : no HE2:sc= 1.52 K(o=2.7,f=-6.6!) USER MOD Single : A 12 TYR OH : rot 70:sc= 0.465 USER MOD Single : A 15 THR OG1 : rot 21:sc= 0.173 USER MOD Single : A 18 LYS NZ :NH3+ -163:sc= -0.0755 (180deg=-0.382) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= -0.0213 (180deg=-0.182) USER MOD Single : A 23 GLN : amide:sc= -0.302 X(o=-0.3,f=-0.1) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -1.16! C(o=-1.2!,f=-9.1!) USER MOD Single : A 34 HIS : no HE2:sc= -0.0197 X(o=-0.02,f=-0.37) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 66:sc= 1.25 USER MOD Single : A 46 THR OG1 : rot -71:sc= -0.152 USER MOD Single : A 48 GLN : amide:sc= 0.107 X(o=0.11,f=-0.087) USER MOD Single : A 51 MET CE :methyl -162:sc= -0.158 (180deg=-0.655) USER MOD Single : A 54 LYS NZ :NH3+ -123:sc= 0.605 (180deg=-1.44!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -10.563 -7.871 -0.400 1.00 20.15 N ATOM 158 CA GLU A 10 -9.938 -7.390 0.845 1.00 23.34 C ATOM 159 C GLU A 10 -8.522 -6.845 0.586 1.00 71.13 C ATOM 160 O GLU A 10 -7.761 -7.417 -0.200 1.00 54.34 O ATOM 161 CB GLU A 10 -9.867 -8.524 1.881 1.00 51.11 C ATOM 162 CG GLU A 10 -11.229 -9.059 2.317 1.00 51.51 C ATOM 163 CD GLU A 10 -11.121 -10.188 3.328 1.00 5.24 C ATOM 164 OE1 GLU A 10 -11.037 -9.902 4.541 1.00 4.11 O ATOM 165 OE2 GLU A 10 -11.122 -11.370 2.920 1.00 21.31 O ATOM 0 HA GLU A 10 -10.556 -6.580 1.232 1.00 23.34 H new ATOM 0 HB2 GLU A 10 -9.283 -9.345 1.465 1.00 51.11 H new ATOM 0 HB3 GLU A 10 -9.332 -8.165 2.760 1.00 51.11 H new ATOM 0 HG2 GLU A 10 -11.813 -8.246 2.748 1.00 51.51 H new ATOM 0 HG3 GLU A 10 -11.773 -9.412 1.441 1.00 51.51 H new ATOM 172 N ALA A 11 -8.166 -5.753 1.262 1.00 50.54 N ATOM 173 CA ALA A 11 -6.846 -5.129 1.091 1.00 34.33 C ATOM 174 C ALA A 11 -6.274 -4.625 2.424 1.00 13.41 C ATOM 175 O ALA A 11 -7.003 -4.460 3.402 1.00 61.13 O ATOM 176 CB ALA A 11 -6.937 -3.983 0.089 1.00 1.12 C ATOM 0 H ALA A 11 -8.770 -5.279 1.934 1.00 50.54 H new ATOM 0 HA ALA A 11 -6.166 -5.891 0.710 1.00 34.33 H new ATOM 0 HB1 ALA A 11 -5.955 -3.526 -0.032 1.00 1.12 H new ATOM 0 HB2 ALA A 11 -7.279 -4.366 -0.872 1.00 1.12 H new ATOM 0 HB3 ALA A 11 -7.642 -3.236 0.454 1.00 1.12 H new ATOM 182 N TYR A 12 -4.964 -4.382 2.452 1.00 31.42 N ATOM 183 CA TYR A 12 -4.285 -3.870 3.653 1.00 33.10 C ATOM 184 C TYR A 12 -3.041 -3.041 3.291 1.00 31.43 C ATOM 185 O TYR A 12 -2.390 -3.282 2.274 1.00 53.32 O ATOM 186 CB TYR A 12 -3.910 -5.025 4.602 1.00 63.15 C ATOM 187 CG TYR A 12 -3.121 -6.156 3.954 1.00 60.32 C ATOM 188 CD1 TYR A 12 -3.773 -7.194 3.295 1.00 62.20 C ATOM 189 CD2 TYR A 12 -1.730 -6.194 4.021 1.00 25.33 C ATOM 190 CE1 TYR A 12 -3.065 -8.231 2.720 1.00 61.44 C ATOM 191 CE2 TYR A 12 -1.016 -7.229 3.444 1.00 51.12 C ATOM 192 CZ TYR A 12 -1.687 -8.246 2.798 1.00 3.43 C ATOM 193 OH TYR A 12 -0.977 -9.282 2.227 1.00 52.32 O ATOM 0 H TYR A 12 -4.345 -4.531 1.655 1.00 31.42 H new ATOM 0 HA TYR A 12 -4.983 -3.210 4.168 1.00 33.10 H new ATOM 0 HB2 TYR A 12 -3.326 -4.621 5.429 1.00 63.15 H new ATOM 0 HB3 TYR A 12 -4.824 -5.437 5.029 1.00 63.15 H new ATOM 0 HD1 TYR A 12 -4.851 -7.188 3.232 1.00 62.20 H new ATOM 0 HD2 TYR A 12 -1.201 -5.403 4.531 1.00 25.33 H new ATOM 0 HE1 TYR A 12 -3.588 -9.027 2.211 1.00 61.44 H new ATOM 0 HE2 TYR A 12 0.063 -7.240 3.499 1.00 51.12 H new ATOM 0 HH TYR A 12 -1.027 -9.214 1.251 1.00 52.32 H new ATOM 203 N ILE A 13 -2.721 -2.059 4.130 1.00 52.32 N ATOM 204 CA ILE A 13 -1.606 -1.139 3.866 1.00 2.03 C ATOM 205 C ILE A 13 -0.355 -1.504 4.684 1.00 32.14 C ATOM 206 O ILE A 13 -0.441 -1.785 5.879 1.00 31.50 O ATOM 207 CB ILE A 13 -2.013 0.320 4.193 1.00 71.43 C ATOM 208 CG1 ILE A 13 -3.293 0.699 3.428 1.00 10.04 C ATOM 209 CG2 ILE A 13 -0.876 1.289 3.864 1.00 73.42 C ATOM 210 CD1 ILE A 13 -3.829 2.072 3.774 1.00 24.01 C ATOM 0 H ILE A 13 -3.217 -1.876 5.002 1.00 52.32 H new ATOM 0 HA ILE A 13 -1.367 -1.229 2.806 1.00 2.03 H new ATOM 0 HB ILE A 13 -2.214 0.391 5.262 1.00 71.43 H new ATOM 0 HG12 ILE A 13 -3.091 0.657 2.358 1.00 10.04 H new ATOM 0 HG13 ILE A 13 -4.063 -0.044 3.636 1.00 10.04 H new ATOM 0 HG21 ILE A 13 -1.185 2.307 4.102 1.00 73.42 H new ATOM 0 HG22 ILE A 13 0.004 1.030 4.452 1.00 73.42 H new ATOM 0 HG23 ILE A 13 -0.636 1.221 2.803 1.00 73.42 H new ATOM 0 HD11 ILE A 13 -4.732 2.267 3.195 1.00 24.01 H new ATOM 0 HD12 ILE A 13 -4.064 2.113 4.837 1.00 24.01 H new ATOM 0 HD13 ILE A 13 -3.077 2.826 3.539 1.00 24.01 H new ATOM 222 N VAL A 14 0.804 -1.504 4.023 1.00 14.05 N ATOM 223 CA VAL A 14 2.093 -1.749 4.686 1.00 64.25 C ATOM 224 C VAL A 14 3.104 -0.646 4.323 1.00 10.04 C ATOM 225 O VAL A 14 3.385 -0.420 3.147 1.00 45.15 O ATOM 226 CB VAL A 14 2.684 -3.130 4.284 1.00 42.51 C ATOM 227 CG1 VAL A 14 4.011 -3.390 4.999 1.00 31.45 C ATOM 228 CG2 VAL A 14 1.687 -4.254 4.566 1.00 3.03 C ATOM 0 H VAL A 14 0.879 -1.336 3.020 1.00 14.05 H new ATOM 0 HA VAL A 14 1.911 -1.743 5.761 1.00 64.25 H new ATOM 0 HB VAL A 14 2.878 -3.110 3.212 1.00 42.51 H new ATOM 0 HG11 VAL A 14 4.401 -4.363 4.699 1.00 31.45 H new ATOM 0 HG12 VAL A 14 4.727 -2.613 4.731 1.00 31.45 H new ATOM 0 HG13 VAL A 14 3.851 -3.380 6.077 1.00 31.45 H new ATOM 0 HG21 VAL A 14 2.124 -5.209 4.276 1.00 3.03 H new ATOM 0 HG22 VAL A 14 1.450 -4.271 5.630 1.00 3.03 H new ATOM 0 HG23 VAL A 14 0.775 -4.084 3.993 1.00 3.03 H new ATOM 238 N THR A 15 3.647 0.039 5.329 1.00 41.14 N ATOM 239 CA THR A 15 4.604 1.133 5.087 1.00 20.24 C ATOM 240 C THR A 15 6.041 0.610 4.971 1.00 10.51 C ATOM 241 O THR A 15 6.507 -0.147 5.822 1.00 71.21 O ATOM 242 CB THR A 15 4.560 2.207 6.205 1.00 52.25 C ATOM 243 OG1 THR A 15 5.024 1.666 7.452 1.00 43.30 O ATOM 244 CG2 THR A 15 3.149 2.757 6.381 1.00 74.10 C ATOM 0 H THR A 15 3.447 -0.137 6.313 1.00 41.14 H new ATOM 0 HA THR A 15 4.302 1.589 4.144 1.00 20.24 H new ATOM 0 HB THR A 15 5.219 3.021 5.903 1.00 52.25 H new ATOM 0 HG1 THR A 15 5.573 0.873 7.280 1.00 43.30 H new ATOM 0 HG21 THR A 15 3.147 3.508 7.171 1.00 74.10 H new ATOM 0 HG22 THR A 15 2.817 3.211 5.448 1.00 74.10 H new ATOM 0 HG23 THR A 15 2.473 1.945 6.650 1.00 74.10 H new ATOM 252 N ILE A 16 6.733 1.012 3.906 1.00 52.14 N ATOM 253 CA ILE A 16 8.135 0.624 3.687 1.00 33.24 C ATOM 254 C ILE A 16 9.076 1.839 3.781 1.00 32.31 C ATOM 255 O ILE A 16 8.627 2.981 3.910 1.00 24.45 O ATOM 256 CB ILE A 16 8.332 -0.050 2.305 1.00 44.13 C ATOM 257 CG1 ILE A 16 7.961 0.926 1.173 1.00 54.44 C ATOM 258 CG2 ILE A 16 7.509 -1.335 2.212 1.00 72.15 C ATOM 259 CD1 ILE A 16 8.236 0.389 -0.216 1.00 34.52 C ATOM 0 H ILE A 16 6.347 1.610 3.175 1.00 52.14 H new ATOM 0 HA ILE A 16 8.383 -0.089 4.473 1.00 33.24 H new ATOM 0 HB ILE A 16 9.384 -0.315 2.194 1.00 44.13 H new ATOM 0 HG12 ILE A 16 6.903 1.174 1.253 1.00 54.44 H new ATOM 0 HG13 ILE A 16 8.517 1.854 1.310 1.00 54.44 H new ATOM 0 HG21 ILE A 16 7.660 -1.794 1.235 1.00 72.15 H new ATOM 0 HG22 ILE A 16 7.827 -2.028 2.991 1.00 72.15 H new ATOM 0 HG23 ILE A 16 6.453 -1.101 2.343 1.00 72.15 H new ATOM 0 HD11 ILE A 16 7.948 1.134 -0.958 1.00 34.52 H new ATOM 0 HD12 ILE A 16 9.299 0.168 -0.317 1.00 34.52 H new ATOM 0 HD13 ILE A 16 7.659 -0.522 -0.375 1.00 34.52 H new ATOM 271 N GLU A 17 10.383 1.585 3.699 1.00 12.52 N ATOM 272 CA GLU A 17 11.391 2.651 3.750 1.00 33.10 C ATOM 273 C GLU A 17 12.217 2.719 2.450 1.00 3.54 C ATOM 274 O GLU A 17 12.732 1.711 1.968 1.00 41.41 O ATOM 275 CB GLU A 17 12.325 2.443 4.954 1.00 1.51 C ATOM 276 CG GLU A 17 13.012 1.079 4.981 1.00 15.33 C ATOM 277 CD GLU A 17 14.074 0.975 6.067 1.00 55.21 C ATOM 278 OE1 GLU A 17 13.712 0.936 7.262 1.00 53.11 O ATOM 279 OE2 GLU A 17 15.277 0.927 5.728 1.00 71.11 O ATOM 0 H GLU A 17 10.772 0.648 3.597 1.00 12.52 H new ATOM 0 HA GLU A 17 10.862 3.598 3.860 1.00 33.10 H new ATOM 0 HB2 GLU A 17 13.087 3.222 4.948 1.00 1.51 H new ATOM 0 HB3 GLU A 17 11.750 2.567 5.872 1.00 1.51 H new ATOM 0 HG2 GLU A 17 12.263 0.303 5.136 1.00 15.33 H new ATOM 0 HG3 GLU A 17 13.471 0.889 4.011 1.00 15.33 H new ATOM 286 N LYS A 18 12.330 3.918 1.883 1.00 20.34 N ATOM 287 CA LYS A 18 13.171 4.155 0.699 1.00 4.10 C ATOM 288 C LYS A 18 14.183 5.281 0.961 1.00 23.55 C ATOM 289 O LYS A 18 14.210 5.863 2.043 1.00 1.24 O ATOM 290 CB LYS A 18 12.305 4.522 -0.518 1.00 24.25 C ATOM 291 CG LYS A 18 11.439 3.376 -1.036 1.00 53.30 C ATOM 292 CD LYS A 18 10.718 3.755 -2.328 1.00 31.30 C ATOM 293 CE LYS A 18 9.981 2.569 -2.936 1.00 30.24 C ATOM 294 NZ LYS A 18 10.909 1.460 -3.287 1.00 12.31 N ATOM 0 H LYS A 18 11.848 4.750 2.223 1.00 20.34 H new ATOM 0 HA LYS A 18 13.713 3.233 0.490 1.00 4.10 H new ATOM 0 HB2 LYS A 18 11.660 5.359 -0.252 1.00 24.25 H new ATOM 0 HB3 LYS A 18 12.955 4.864 -1.323 1.00 24.25 H new ATOM 0 HG2 LYS A 18 12.062 2.499 -1.210 1.00 53.30 H new ATOM 0 HG3 LYS A 18 10.706 3.101 -0.277 1.00 53.30 H new ATOM 0 HD2 LYS A 18 10.009 4.558 -2.126 1.00 31.30 H new ATOM 0 HD3 LYS A 18 11.440 4.141 -3.047 1.00 31.30 H new ATOM 0 HE2 LYS A 18 9.232 2.207 -2.231 1.00 30.24 H new ATOM 0 HE3 LYS A 18 9.447 2.893 -3.830 1.00 30.24 H new ATOM 0 HZ1 LYS A 18 10.437 0.807 -3.945 1.00 12.31 H new ATOM 0 HZ2 LYS A 18 11.761 1.850 -3.738 1.00 12.31 H new ATOM 0 HZ3 LYS A 18 11.178 0.946 -2.424 1.00 12.31 H new ATOM 308 N GLY A 19 15.024 5.572 -0.023 1.00 3.31 N ATOM 309 CA GLY A 19 15.918 6.721 0.070 1.00 65.03 C ATOM 310 C GLY A 19 17.217 6.450 0.823 1.00 62.34 C ATOM 311 O GLY A 19 17.861 5.417 0.629 1.00 74.52 O ATOM 0 H GLY A 19 15.107 5.035 -0.886 1.00 3.31 H new ATOM 0 HA2 GLY A 19 16.160 7.060 -0.937 1.00 65.03 H new ATOM 0 HA3 GLY A 19 15.390 7.538 0.563 1.00 65.03 H new ATOM 315 N LYS A 20 17.604 7.394 1.678 1.00 23.25 N ATOM 316 CA LYS A 20 18.898 7.351 2.373 1.00 2.43 C ATOM 317 C LYS A 20 18.911 6.308 3.508 1.00 51.01 C ATOM 318 O LYS A 20 17.878 6.025 4.114 1.00 3.13 O ATOM 319 CB LYS A 20 19.219 8.745 2.931 1.00 60.35 C ATOM 320 CG LYS A 20 19.153 9.848 1.880 1.00 5.14 C ATOM 321 CD LYS A 20 19.408 11.225 2.486 1.00 25.45 C ATOM 322 CE LYS A 20 19.341 12.325 1.432 1.00 11.33 C ATOM 323 NZ LYS A 20 20.373 12.148 0.379 1.00 41.31 N ATOM 0 H LYS A 20 17.036 8.208 1.911 1.00 23.25 H new ATOM 0 HA LYS A 20 19.660 7.052 1.653 1.00 2.43 H new ATOM 0 HB2 LYS A 20 18.520 8.977 3.734 1.00 60.35 H new ATOM 0 HB3 LYS A 20 20.216 8.731 3.371 1.00 60.35 H new ATOM 0 HG2 LYS A 20 19.889 9.652 1.101 1.00 5.14 H new ATOM 0 HG3 LYS A 20 18.173 9.837 1.403 1.00 5.14 H new ATOM 0 HD2 LYS A 20 18.672 11.422 3.265 1.00 25.45 H new ATOM 0 HD3 LYS A 20 20.388 11.237 2.963 1.00 25.45 H new ATOM 0 HE2 LYS A 20 18.352 12.329 0.974 1.00 11.33 H new ATOM 0 HE3 LYS A 20 19.474 13.295 1.911 1.00 11.33 H new ATOM 0 HZ1 LYS A 20 20.431 13.011 -0.199 1.00 41.31 H new ATOM 0 HZ2 LYS A 20 21.295 11.967 0.824 1.00 41.31 H new ATOM 0 HZ3 LYS A 20 20.116 11.342 -0.227 1.00 41.31 H new ATOM 337 N PRO A 21 20.091 5.715 3.809 1.00 14.34 N ATOM 338 CA PRO A 21 20.230 4.715 4.890 1.00 30.43 C ATOM 339 C PRO A 21 19.812 5.259 6.269 1.00 53.41 C ATOM 340 O PRO A 21 19.213 4.542 7.080 1.00 3.34 O ATOM 341 CB PRO A 21 21.733 4.374 4.875 1.00 25.03 C ATOM 342 CG PRO A 21 22.198 4.759 3.509 1.00 23.15 C ATOM 343 CD PRO A 21 21.374 5.952 3.118 1.00 13.21 C ATOM 0 HA PRO A 21 19.581 3.855 4.725 1.00 30.43 H new ATOM 0 HB2 PRO A 21 22.271 4.925 5.646 1.00 25.03 H new ATOM 0 HB3 PRO A 21 21.900 3.314 5.066 1.00 25.03 H new ATOM 0 HG2 PRO A 21 23.261 5.001 3.511 1.00 23.15 H new ATOM 0 HG3 PRO A 21 22.060 3.940 2.803 1.00 23.15 H new ATOM 0 HD2 PRO A 21 21.838 6.885 3.439 1.00 13.21 H new ATOM 0 HD3 PRO A 21 21.244 6.015 2.038 1.00 13.21 H new ATOM 351 N GLY A 22 20.136 6.523 6.532 1.00 63.13 N ATOM 352 CA GLY A 22 19.744 7.158 7.786 1.00 71.01 C ATOM 353 C GLY A 22 18.412 7.891 7.677 1.00 22.55 C ATOM 354 O GLY A 22 17.505 7.679 8.484 1.00 13.21 O ATOM 0 H GLY A 22 20.665 7.123 5.899 1.00 63.13 H new ATOM 0 HA2 GLY A 22 19.676 6.401 8.567 1.00 71.01 H new ATOM 0 HA3 GLY A 22 20.519 7.862 8.091 1.00 71.01 H new ATOM 358 N GLN A 23 18.296 8.760 6.678 1.00 25.11 N ATOM 359 CA GLN A 23 17.056 9.497 6.426 1.00 73.33 C ATOM 360 C GLN A 23 16.180 8.758 5.404 1.00 61.43 C ATOM 361 O GLN A 23 16.192 9.059 4.208 1.00 62.11 O ATOM 362 CB GLN A 23 17.364 10.926 5.948 1.00 62.23 C ATOM 363 CG GLN A 23 18.105 11.769 6.982 1.00 61.03 C ATOM 364 CD GLN A 23 17.306 11.964 8.262 1.00 42.01 C ATOM 365 OE1 GLN A 23 16.550 12.922 8.397 1.00 34.14 O ATOM 366 NE2 GLN A 23 17.461 11.060 9.209 1.00 73.35 N ATOM 0 H GLN A 23 19.049 8.974 6.024 1.00 25.11 H new ATOM 0 HA GLN A 23 16.501 9.561 7.362 1.00 73.33 H new ATOM 0 HB2 GLN A 23 17.961 10.875 5.038 1.00 62.23 H new ATOM 0 HB3 GLN A 23 16.429 11.423 5.689 1.00 62.23 H new ATOM 0 HG2 GLN A 23 19.055 11.291 7.221 1.00 61.03 H new ATOM 0 HG3 GLN A 23 18.337 12.743 6.552 1.00 61.03 H new ATOM 0 HE21 GLN A 23 18.097 10.275 9.066 1.00 73.35 H new ATOM 0 HE22 GLN A 23 16.945 11.145 10.085 1.00 73.35 H new ATOM 375 N THR A 24 15.456 7.756 5.891 1.00 54.43 N ATOM 376 CA THR A 24 14.560 6.954 5.049 1.00 32.20 C ATOM 377 C THR A 24 13.218 7.660 4.810 1.00 52.45 C ATOM 378 O THR A 24 12.748 8.436 5.643 1.00 33.21 O ATOM 379 CB THR A 24 14.291 5.559 5.667 1.00 52.44 C ATOM 380 OG1 THR A 24 13.697 5.685 6.973 1.00 21.32 O ATOM 381 CG2 THR A 24 15.578 4.749 5.775 1.00 61.20 C ATOM 0 H THR A 24 15.469 7.474 6.871 1.00 54.43 H new ATOM 0 HA THR A 24 15.071 6.830 4.094 1.00 32.20 H new ATOM 0 HB THR A 24 13.599 5.037 5.006 1.00 52.44 H new ATOM 0 HG1 THR A 24 13.533 4.793 7.345 1.00 21.32 H new ATOM 0 HG21 THR A 24 15.359 3.775 6.212 1.00 61.20 H new ATOM 0 HG22 THR A 24 16.007 4.613 4.782 1.00 61.20 H new ATOM 0 HG23 THR A 24 16.289 5.279 6.408 1.00 61.20 H new ATOM 389 N VAL A 25 12.600 7.374 3.668 1.00 70.22 N ATOM 390 CA VAL A 25 11.317 7.978 3.289 1.00 54.23 C ATOM 391 C VAL A 25 10.180 6.945 3.371 1.00 50.22 C ATOM 392 O VAL A 25 10.332 5.801 2.931 1.00 72.33 O ATOM 393 CB VAL A 25 11.381 8.558 1.852 1.00 62.53 C ATOM 394 CG1 VAL A 25 10.065 9.233 1.476 1.00 50.44 C ATOM 395 CG2 VAL A 25 12.552 9.533 1.715 1.00 62.22 C ATOM 0 H VAL A 25 12.969 6.720 2.978 1.00 70.22 H new ATOM 0 HA VAL A 25 11.116 8.787 3.991 1.00 54.23 H new ATOM 0 HB VAL A 25 11.543 7.731 1.160 1.00 62.53 H new ATOM 0 HG11 VAL A 25 10.136 9.631 0.464 1.00 50.44 H new ATOM 0 HG12 VAL A 25 9.256 8.504 1.523 1.00 50.44 H new ATOM 0 HG13 VAL A 25 9.861 10.046 2.172 1.00 50.44 H new ATOM 0 HG21 VAL A 25 12.579 9.929 0.700 1.00 62.22 H new ATOM 0 HG22 VAL A 25 12.426 10.354 2.421 1.00 62.22 H new ATOM 0 HG23 VAL A 25 13.486 9.012 1.927 1.00 62.22 H new ATOM 405 N THR A 26 9.043 7.358 3.930 1.00 14.14 N ATOM 406 CA THR A 26 7.909 6.450 4.162 1.00 51.30 C ATOM 407 C THR A 26 7.010 6.321 2.926 1.00 21.13 C ATOM 408 O THR A 26 6.443 7.304 2.447 1.00 23.12 O ATOM 409 CB THR A 26 7.043 6.929 5.357 1.00 54.00 C ATOM 410 OG1 THR A 26 7.854 7.050 6.536 1.00 54.33 O ATOM 411 CG2 THR A 26 5.889 5.967 5.633 1.00 71.12 C ATOM 0 H THR A 26 8.878 8.318 4.233 1.00 14.14 H new ATOM 0 HA THR A 26 8.342 5.475 4.386 1.00 51.30 H new ATOM 0 HB THR A 26 6.625 7.901 5.094 1.00 54.00 H new ATOM 0 HG1 THR A 26 7.300 7.354 7.285 1.00 54.33 H new ATOM 0 HG21 THR A 26 5.303 6.334 6.476 1.00 71.12 H new ATOM 0 HG22 THR A 26 5.252 5.900 4.751 1.00 71.12 H new ATOM 0 HG23 THR A 26 6.287 4.980 5.869 1.00 71.12 H new ATOM 419 N TRP A 27 6.879 5.098 2.418 1.00 70.41 N ATOM 420 CA TRP A 27 5.972 4.811 1.301 1.00 13.55 C ATOM 421 C TRP A 27 4.903 3.785 1.701 1.00 33.13 C ATOM 422 O TRP A 27 5.209 2.741 2.275 1.00 23.31 O ATOM 423 CB TRP A 27 6.758 4.310 0.083 1.00 45.45 C ATOM 424 CG TRP A 27 7.504 5.398 -0.626 1.00 32.15 C ATOM 425 CD1 TRP A 27 8.703 5.946 -0.270 1.00 23.31 C ATOM 426 CD2 TRP A 27 7.089 6.075 -1.818 1.00 12.21 C ATOM 427 NE1 TRP A 27 9.058 6.922 -1.169 1.00 32.12 N ATOM 428 CE2 TRP A 27 8.082 7.021 -2.126 1.00 50.14 C ATOM 429 CE3 TRP A 27 5.971 5.975 -2.650 1.00 65.13 C ATOM 430 CZ2 TRP A 27 7.996 7.857 -3.235 1.00 54.03 C ATOM 431 CZ3 TRP A 27 5.885 6.804 -3.752 1.00 42.35 C ATOM 432 CH2 TRP A 27 6.889 7.737 -4.035 1.00 23.42 C ATOM 0 H TRP A 27 7.390 4.285 2.761 1.00 70.41 H new ATOM 0 HA TRP A 27 5.467 5.740 1.036 1.00 13.55 H new ATOM 0 HB2 TRP A 27 7.464 3.544 0.404 1.00 45.45 H new ATOM 0 HB3 TRP A 27 6.069 3.836 -0.616 1.00 45.45 H new ATOM 0 HD1 TRP A 27 9.286 5.655 0.591 1.00 23.31 H new ATOM 0 HE1 TRP A 27 9.910 7.482 -1.131 1.00 32.12 H new ATOM 0 HE3 TRP A 27 5.188 5.263 -2.436 1.00 65.13 H new ATOM 0 HZ2 TRP A 27 8.773 8.574 -3.457 1.00 54.03 H new ATOM 0 HZ3 TRP A 27 5.029 6.731 -4.406 1.00 42.35 H new ATOM 0 HH2 TRP A 27 6.790 8.375 -4.901 1.00 23.42 H new ATOM 443 N TYR A 28 3.647 4.091 1.393 1.00 31.32 N ATOM 444 CA TYR A 28 2.525 3.219 1.747 1.00 10.31 C ATOM 445 C TYR A 28 2.214 2.228 0.616 1.00 43.32 C ATOM 446 O TYR A 28 1.801 2.625 -0.477 1.00 5.12 O ATOM 447 CB TYR A 28 1.285 4.072 2.058 1.00 22.23 C ATOM 448 CG TYR A 28 1.500 5.077 3.178 1.00 12.24 C ATOM 449 CD1 TYR A 28 2.222 6.248 2.959 1.00 33.51 C ATOM 450 CD2 TYR A 28 0.989 4.857 4.453 1.00 24.02 C ATOM 451 CE1 TYR A 28 2.429 7.163 3.974 1.00 44.34 C ATOM 452 CE2 TYR A 28 1.192 5.768 5.475 1.00 2.23 C ATOM 453 CZ TYR A 28 1.911 6.920 5.229 1.00 10.31 C ATOM 454 OH TYR A 28 2.121 7.829 6.242 1.00 62.30 O ATOM 0 H TYR A 28 3.376 4.940 0.897 1.00 31.32 H new ATOM 0 HA TYR A 28 2.802 2.644 2.631 1.00 10.31 H new ATOM 0 HB2 TYR A 28 0.986 4.605 1.156 1.00 22.23 H new ATOM 0 HB3 TYR A 28 0.460 3.413 2.327 1.00 22.23 H new ATOM 0 HD1 TYR A 28 2.628 6.445 1.978 1.00 33.51 H new ATOM 0 HD2 TYR A 28 0.423 3.958 4.649 1.00 24.02 H new ATOM 0 HE1 TYR A 28 2.994 8.064 3.785 1.00 44.34 H new ATOM 0 HE2 TYR A 28 0.790 5.578 6.459 1.00 2.23 H new ATOM 0 HH TYR A 28 1.690 7.510 7.062 1.00 62.30 H new ATOM 464 N GLN A 29 2.413 0.941 0.882 1.00 3.31 N ATOM 465 CA GLN A 29 2.108 -0.111 -0.093 1.00 42.24 C ATOM 466 C GLN A 29 0.719 -0.712 0.143 1.00 10.54 C ATOM 467 O GLN A 29 0.445 -1.262 1.210 1.00 3.21 O ATOM 468 CB GLN A 29 3.144 -1.239 -0.025 1.00 45.24 C ATOM 469 CG GLN A 29 4.556 -0.831 -0.426 1.00 73.41 C ATOM 470 CD GLN A 29 5.462 -2.033 -0.662 1.00 65.23 C ATOM 471 OE1 GLN A 29 5.296 -3.083 -0.048 1.00 51.31 O ATOM 472 NE2 GLN A 29 6.414 -1.897 -1.563 1.00 41.20 N ATOM 0 H GLN A 29 2.785 0.596 1.767 1.00 3.31 H new ATOM 0 HA GLN A 29 2.134 0.357 -1.077 1.00 42.24 H new ATOM 0 HB2 GLN A 29 3.169 -1.631 0.992 1.00 45.24 H new ATOM 0 HB3 GLN A 29 2.818 -2.053 -0.672 1.00 45.24 H new ATOM 0 HG2 GLN A 29 4.513 -0.228 -1.333 1.00 73.41 H new ATOM 0 HG3 GLN A 29 4.986 -0.203 0.355 1.00 73.41 H new ATOM 0 HE21 GLN A 29 6.526 -1.011 -2.056 1.00 41.20 H new ATOM 0 HE22 GLN A 29 7.038 -2.677 -1.767 1.00 41.20 H new ATOM 481 N LEU A 30 -0.154 -0.618 -0.854 1.00 32.00 N ATOM 482 CA LEU A 30 -1.453 -1.284 -0.784 1.00 12.51 C ATOM 483 C LEU A 30 -1.337 -2.737 -1.267 1.00 40.11 C ATOM 484 O LEU A 30 -1.235 -2.998 -2.466 1.00 10.21 O ATOM 485 CB LEU A 30 -2.499 -0.529 -1.616 1.00 40.43 C ATOM 486 CG LEU A 30 -3.923 -1.109 -1.545 1.00 25.21 C ATOM 487 CD1 LEU A 30 -4.458 -1.056 -0.113 1.00 32.01 C ATOM 488 CD2 LEU A 30 -4.856 -0.371 -2.505 1.00 51.34 C ATOM 0 H LEU A 30 0.010 -0.093 -1.713 1.00 32.00 H new ATOM 0 HA LEU A 30 -1.778 -1.286 0.256 1.00 12.51 H new ATOM 0 HB2 LEU A 30 -2.528 0.508 -1.283 1.00 40.43 H new ATOM 0 HB3 LEU A 30 -2.177 -0.521 -2.657 1.00 40.43 H new ATOM 0 HG LEU A 30 -3.882 -2.154 -1.851 1.00 25.21 H new ATOM 0 HD11 LEU A 30 -5.466 -1.471 -0.085 1.00 32.01 H new ATOM 0 HD12 LEU A 30 -3.808 -1.638 0.540 1.00 32.01 H new ATOM 0 HD13 LEU A 30 -4.482 -0.021 0.228 1.00 32.01 H new ATOM 0 HD21 LEU A 30 -5.857 -0.797 -2.439 1.00 51.34 H new ATOM 0 HD22 LEU A 30 -4.892 0.685 -2.237 1.00 51.34 H new ATOM 0 HD23 LEU A 30 -4.485 -0.474 -3.525 1.00 51.34 H new ATOM 500 N ARG A 31 -1.330 -3.674 -0.327 1.00 34.21 N ATOM 501 CA ARG A 31 -1.264 -5.101 -0.651 1.00 50.35 C ATOM 502 C ARG A 31 -2.627 -5.765 -0.414 1.00 5.33 C ATOM 503 O ARG A 31 -3.322 -5.442 0.544 1.00 41.31 O ATOM 504 CB ARG A 31 -0.170 -5.781 0.188 1.00 71.23 C ATOM 505 CG ARG A 31 1.227 -5.216 -0.069 1.00 42.43 C ATOM 506 CD ARG A 31 2.302 -5.941 0.736 1.00 51.32 C ATOM 507 NE ARG A 31 3.647 -5.454 0.416 1.00 61.24 N ATOM 508 CZ ARG A 31 4.689 -6.225 0.245 1.00 35.33 C ATOM 509 NH1 ARG A 31 4.592 -7.511 0.390 1.00 21.24 N ATOM 510 NH2 ARG A 31 5.833 -5.704 -0.060 1.00 11.30 N ATOM 0 H ARG A 31 -1.369 -3.474 0.672 1.00 34.21 H new ATOM 0 HA ARG A 31 -1.010 -5.214 -1.705 1.00 50.35 H new ATOM 0 HB2 ARG A 31 -0.411 -5.670 1.245 1.00 71.23 H new ATOM 0 HB3 ARG A 31 -0.168 -6.849 -0.028 1.00 71.23 H new ATOM 0 HG2 ARG A 31 1.458 -5.293 -1.131 1.00 42.43 H new ATOM 0 HG3 ARG A 31 1.240 -4.156 0.184 1.00 42.43 H new ATOM 0 HD2 ARG A 31 2.111 -5.806 1.801 1.00 51.32 H new ATOM 0 HD3 ARG A 31 2.246 -7.011 0.535 1.00 51.32 H new ATOM 0 HE ARG A 31 3.779 -4.447 0.320 1.00 61.24 H new ATOM 0 HH11 ARG A 31 3.696 -7.930 0.640 1.00 21.24 H new ATOM 0 HH12 ARG A 31 5.412 -8.103 0.254 1.00 21.24 H new ATOM 0 HH21 ARG A 31 5.921 -4.693 -0.167 1.00 11.30 H new ATOM 0 HH22 ARG A 31 6.647 -6.304 -0.194 1.00 11.30 H new ATOM 524 N ALA A 32 -3.007 -6.696 -1.281 1.00 53.15 N ATOM 525 CA ALA A 32 -4.348 -7.287 -1.231 1.00 74.45 C ATOM 526 C ALA A 32 -4.337 -8.749 -0.762 1.00 44.53 C ATOM 527 O ALA A 32 -3.284 -9.388 -0.677 1.00 54.32 O ATOM 528 CB ALA A 32 -5.012 -7.167 -2.597 1.00 0.41 C ATOM 0 H ALA A 32 -2.412 -7.060 -2.025 1.00 53.15 H new ATOM 0 HA ALA A 32 -4.923 -6.730 -0.491 1.00 74.45 H new ATOM 0 HB1 ALA A 32 -6.008 -7.607 -2.557 1.00 0.41 H new ATOM 0 HB2 ALA A 32 -5.090 -6.115 -2.872 1.00 0.41 H new ATOM 0 HB3 ALA A 32 -4.413 -7.693 -3.340 1.00 0.41 H new ATOM 534 N ASP A 33 -5.525 -9.264 -0.455 1.00 55.35 N ATOM 535 CA ASP A 33 -5.689 -10.622 0.075 1.00 52.34 C ATOM 536 C ASP A 33 -5.566 -11.692 -1.030 1.00 45.12 C ATOM 537 O ASP A 33 -4.771 -12.627 -0.920 1.00 23.41 O ATOM 538 CB ASP A 33 -7.052 -10.717 0.769 1.00 22.32 C ATOM 539 CG ASP A 33 -7.232 -12.006 1.545 1.00 44.40 C ATOM 540 OD1 ASP A 33 -6.747 -12.086 2.691 1.00 71.13 O ATOM 541 OD2 ASP A 33 -7.864 -12.942 1.019 1.00 64.21 O ATOM 0 H ASP A 33 -6.402 -8.755 -0.565 1.00 55.35 H new ATOM 0 HA ASP A 33 -4.890 -10.817 0.790 1.00 52.34 H new ATOM 0 HB2 ASP A 33 -7.168 -9.872 1.447 1.00 22.32 H new ATOM 0 HB3 ASP A 33 -7.841 -10.636 0.021 1.00 22.32 H new ATOM 546 N HIS A 34 -6.369 -11.554 -2.086 1.00 60.31 N ATOM 547 CA HIS A 34 -6.343 -12.482 -3.229 1.00 11.02 C ATOM 548 C HIS A 34 -6.082 -11.723 -4.551 1.00 61.42 C ATOM 549 O HIS A 34 -6.220 -10.500 -4.594 1.00 2.23 O ATOM 550 CB HIS A 34 -7.661 -13.273 -3.304 1.00 14.12 C ATOM 551 CG HIS A 34 -7.845 -14.259 -2.183 1.00 63.41 C ATOM 552 ND1 HIS A 34 -6.872 -15.161 -1.806 1.00 11.33 N ATOM 553 CD2 HIS A 34 -8.897 -14.487 -1.358 1.00 24.13 C ATOM 554 CE1 HIS A 34 -7.317 -15.895 -0.806 1.00 33.34 C ATOM 555 NE2 HIS A 34 -8.538 -15.509 -0.514 1.00 24.31 N ATOM 0 H HIS A 34 -7.053 -10.803 -2.178 1.00 60.31 H new ATOM 0 HA HIS A 34 -5.524 -13.186 -3.081 1.00 11.02 H new ATOM 0 HB2 HIS A 34 -8.495 -12.571 -3.298 1.00 14.12 H new ATOM 0 HB3 HIS A 34 -7.700 -13.806 -4.254 1.00 14.12 H new ATOM 0 HD1 HIS A 34 -5.951 -15.247 -2.235 1.00 11.33 H new ATOM 0 HD2 HIS A 34 -9.841 -13.963 -1.364 1.00 24.13 H new ATOM 0 HE1 HIS A 34 -6.769 -16.682 -0.310 1.00 33.34 H new ATOM 564 N PRO A 35 -5.700 -12.419 -5.658 1.00 54.55 N ATOM 565 CA PRO A 35 -5.529 -13.895 -5.716 1.00 24.12 C ATOM 566 C PRO A 35 -4.392 -14.419 -4.819 1.00 20.34 C ATOM 567 O PRO A 35 -4.591 -15.357 -4.044 1.00 61.30 O ATOM 568 CB PRO A 35 -5.224 -14.162 -7.199 1.00 33.02 C ATOM 569 CG PRO A 35 -4.696 -12.868 -7.721 1.00 53.44 C ATOM 570 CD PRO A 35 -5.421 -11.790 -6.964 1.00 40.15 C ATOM 0 HA PRO A 35 -6.415 -14.411 -5.346 1.00 24.12 H new ATOM 0 HB2 PRO A 35 -4.493 -14.962 -7.314 1.00 33.02 H new ATOM 0 HB3 PRO A 35 -6.120 -14.469 -7.738 1.00 33.02 H new ATOM 0 HG2 PRO A 35 -3.619 -12.796 -7.568 1.00 53.44 H new ATOM 0 HG3 PRO A 35 -4.872 -12.778 -8.793 1.00 53.44 H new ATOM 0 HD2 PRO A 35 -4.810 -10.894 -6.856 1.00 40.15 H new ATOM 0 HD3 PRO A 35 -6.339 -11.491 -7.470 1.00 40.15 H new ATOM 578 N LYS A 36 -3.208 -13.820 -4.930 1.00 62.45 N ATOM 579 CA LYS A 36 -2.083 -14.138 -4.038 1.00 60.10 C ATOM 580 C LYS A 36 -1.976 -13.095 -2.910 1.00 33.42 C ATOM 581 O LYS A 36 -2.304 -11.924 -3.111 1.00 64.22 O ATOM 582 CB LYS A 36 -0.756 -14.189 -4.820 1.00 75.03 C ATOM 583 CG LYS A 36 -0.583 -15.421 -5.712 1.00 74.41 C ATOM 584 CD LYS A 36 -1.515 -15.408 -6.923 1.00 32.15 C ATOM 585 CE LYS A 36 -1.284 -16.617 -7.827 1.00 53.35 C ATOM 586 NZ LYS A 36 -2.195 -16.619 -9.004 1.00 64.30 N ATOM 0 H LYS A 36 -2.998 -13.109 -5.630 1.00 62.45 H new ATOM 0 HA LYS A 36 -2.272 -15.119 -3.603 1.00 60.10 H new ATOM 0 HB2 LYS A 36 -0.681 -13.296 -5.440 1.00 75.03 H new ATOM 0 HB3 LYS A 36 0.070 -14.154 -4.109 1.00 75.03 H new ATOM 0 HG2 LYS A 36 0.450 -15.474 -6.055 1.00 74.41 H new ATOM 0 HG3 LYS A 36 -0.771 -16.319 -5.124 1.00 74.41 H new ATOM 0 HD2 LYS A 36 -2.551 -15.399 -6.585 1.00 32.15 H new ATOM 0 HD3 LYS A 36 -1.358 -14.492 -7.493 1.00 32.15 H new ATOM 0 HE2 LYS A 36 -0.249 -16.620 -8.170 1.00 53.35 H new ATOM 0 HE3 LYS A 36 -1.432 -17.532 -7.253 1.00 53.35 H new ATOM 0 HZ1 LYS A 36 -2.003 -17.457 -9.590 1.00 64.30 H new ATOM 0 HZ2 LYS A 36 -3.183 -16.642 -8.679 1.00 64.30 H new ATOM 0 HZ3 LYS A 36 -2.036 -15.759 -9.567 1.00 64.30 H new ATOM 600 N PRO A 37 -1.498 -13.491 -1.714 1.00 5.13 N ATOM 601 CA PRO A 37 -1.365 -12.563 -0.573 1.00 71.32 C ATOM 602 C PRO A 37 -0.286 -11.494 -0.807 1.00 73.03 C ATOM 603 O PRO A 37 -0.223 -10.483 -0.105 1.00 14.42 O ATOM 604 CB PRO A 37 -0.980 -13.485 0.592 1.00 60.52 C ATOM 605 CG PRO A 37 -0.335 -14.665 -0.057 1.00 42.23 C ATOM 606 CD PRO A 37 -1.045 -14.856 -1.371 1.00 4.42 C ATOM 0 HA PRO A 37 -2.280 -11.997 -0.397 1.00 71.32 H new ATOM 0 HB2 PRO A 37 -0.296 -12.989 1.281 1.00 60.52 H new ATOM 0 HB3 PRO A 37 -1.856 -13.780 1.170 1.00 60.52 H new ATOM 0 HG2 PRO A 37 0.730 -14.492 -0.211 1.00 42.23 H new ATOM 0 HG3 PRO A 37 -0.427 -15.553 0.569 1.00 42.23 H new ATOM 0 HD2 PRO A 37 -0.379 -15.262 -2.133 1.00 4.42 H new ATOM 0 HD3 PRO A 37 -1.883 -15.547 -1.279 1.00 4.42 H new ATOM 614 N ASP A 38 0.558 -11.727 -1.810 1.00 55.54 N ATOM 615 CA ASP A 38 1.642 -10.802 -2.151 1.00 63.40 C ATOM 616 C ASP A 38 1.185 -9.728 -3.152 1.00 52.35 C ATOM 617 O ASP A 38 1.986 -8.885 -3.567 1.00 62.10 O ATOM 618 CB ASP A 38 2.813 -11.579 -2.754 1.00 25.20 C ATOM 619 CG ASP A 38 3.067 -12.889 -2.037 1.00 71.15 C ATOM 620 OD1 ASP A 38 2.440 -13.899 -2.413 1.00 65.40 O ATOM 621 OD2 ASP A 38 3.884 -12.912 -1.096 1.00 13.24 O ATOM 0 H ASP A 38 0.513 -12.554 -2.406 1.00 55.54 H new ATOM 0 HA ASP A 38 1.949 -10.303 -1.232 1.00 63.40 H new ATOM 0 HB2 ASP A 38 2.610 -11.777 -3.806 1.00 25.20 H new ATOM 0 HB3 ASP A 38 3.713 -10.965 -2.713 1.00 25.20 H new ATOM 626 N SER A 39 -0.093 -9.769 -3.542 1.00 72.23 N ATOM 627 CA SER A 39 -0.633 -8.854 -4.562 1.00 31.33 C ATOM 628 C SER A 39 -0.431 -7.380 -4.186 1.00 14.13 C ATOM 629 O SER A 39 -1.248 -6.788 -3.481 1.00 51.51 O ATOM 630 CB SER A 39 -2.128 -9.125 -4.803 1.00 55.43 C ATOM 631 OG SER A 39 -2.345 -10.444 -5.280 1.00 13.42 O ATOM 0 H SER A 39 -0.777 -10.427 -3.168 1.00 72.23 H new ATOM 0 HA SER A 39 -0.077 -9.046 -5.480 1.00 31.33 H new ATOM 0 HB2 SER A 39 -2.680 -8.977 -3.875 1.00 55.43 H new ATOM 0 HB3 SER A 39 -2.518 -8.407 -5.524 1.00 55.43 H new ATOM 0 HG SER A 39 -2.109 -11.088 -4.580 1.00 13.42 H new ATOM 637 N LEU A 40 0.673 -6.803 -4.644 1.00 72.52 N ATOM 638 CA LEU A 40 0.957 -5.386 -4.422 1.00 61.44 C ATOM 639 C LEU A 40 0.254 -4.524 -5.481 1.00 13.34 C ATOM 640 O LEU A 40 0.647 -4.510 -6.649 1.00 44.32 O ATOM 641 CB LEU A 40 2.473 -5.143 -4.443 1.00 43.02 C ATOM 642 CG LEU A 40 2.918 -3.682 -4.255 1.00 4.15 C ATOM 643 CD1 LEU A 40 2.366 -3.106 -2.954 1.00 70.54 C ATOM 644 CD2 LEU A 40 4.441 -3.582 -4.286 1.00 45.53 C ATOM 0 H LEU A 40 1.391 -7.296 -5.175 1.00 72.52 H new ATOM 0 HA LEU A 40 0.573 -5.100 -3.443 1.00 61.44 H new ATOM 0 HB2 LEU A 40 2.930 -5.746 -3.659 1.00 43.02 H new ATOM 0 HB3 LEU A 40 2.867 -5.504 -5.393 1.00 43.02 H new ATOM 0 HG LEU A 40 2.515 -3.094 -5.080 1.00 4.15 H new ATOM 0 HD11 LEU A 40 2.695 -2.073 -2.845 1.00 70.54 H new ATOM 0 HD12 LEU A 40 1.277 -3.140 -2.974 1.00 70.54 H new ATOM 0 HD13 LEU A 40 2.731 -3.694 -2.112 1.00 70.54 H new ATOM 0 HD21 LEU A 40 4.740 -2.542 -4.152 1.00 45.53 H new ATOM 0 HD22 LEU A 40 4.862 -4.187 -3.483 1.00 45.53 H new ATOM 0 HD23 LEU A 40 4.810 -3.945 -5.245 1.00 45.53 H new ATOM 656 N ILE A 41 -0.799 -3.823 -5.067 1.00 60.13 N ATOM 657 CA ILE A 41 -1.589 -2.995 -5.983 1.00 21.51 C ATOM 658 C ILE A 41 -0.799 -1.765 -6.460 1.00 42.32 C ATOM 659 O ILE A 41 -0.665 -1.532 -7.667 1.00 52.52 O ATOM 660 CB ILE A 41 -2.914 -2.532 -5.316 1.00 25.44 C ATOM 661 CG1 ILE A 41 -3.705 -3.743 -4.783 1.00 51.34 C ATOM 662 CG2 ILE A 41 -3.767 -1.723 -6.298 1.00 64.13 C ATOM 663 CD1 ILE A 41 -4.082 -4.755 -5.848 1.00 11.13 C ATOM 0 H ILE A 41 -1.128 -3.810 -4.101 1.00 60.13 H new ATOM 0 HA ILE A 41 -1.822 -3.615 -6.849 1.00 21.51 H new ATOM 0 HB ILE A 41 -2.662 -1.887 -4.474 1.00 25.44 H new ATOM 0 HG12 ILE A 41 -3.112 -4.242 -4.017 1.00 51.34 H new ATOM 0 HG13 ILE A 41 -4.614 -3.385 -4.299 1.00 51.34 H new ATOM 0 HG21 ILE A 41 -4.689 -1.411 -5.807 1.00 64.13 H new ATOM 0 HG22 ILE A 41 -3.212 -0.843 -6.622 1.00 64.13 H new ATOM 0 HG23 ILE A 41 -4.008 -2.339 -7.164 1.00 64.13 H new ATOM 0 HD11 ILE A 41 -4.636 -5.575 -5.391 1.00 11.13 H new ATOM 0 HD12 ILE A 41 -4.704 -4.274 -6.603 1.00 11.13 H new ATOM 0 HD13 ILE A 41 -3.178 -5.144 -6.316 1.00 11.13 H new ATOM 675 N SER A 42 -0.273 -0.985 -5.515 1.00 43.24 N ATOM 676 CA SER A 42 0.498 0.229 -5.843 1.00 53.25 C ATOM 677 C SER A 42 1.094 0.887 -4.592 1.00 4.33 C ATOM 678 O SER A 42 0.521 0.814 -3.499 1.00 21.01 O ATOM 679 CB SER A 42 -0.391 1.248 -6.570 1.00 5.21 C ATOM 680 OG SER A 42 0.299 2.466 -6.813 1.00 63.41 O ATOM 0 H SER A 42 -0.363 -1.166 -4.515 1.00 43.24 H new ATOM 0 HA SER A 42 1.318 -0.081 -6.491 1.00 53.25 H new ATOM 0 HB2 SER A 42 -0.730 0.826 -7.516 1.00 5.21 H new ATOM 0 HB3 SER A 42 -1.281 1.446 -5.973 1.00 5.21 H new ATOM 0 HG SER A 42 -0.304 3.221 -6.653 1.00 63.41 H new ATOM 686 N GLU A 43 2.245 1.543 -4.766 1.00 10.24 N ATOM 687 CA GLU A 43 2.911 2.282 -3.682 1.00 22.32 C ATOM 688 C GLU A 43 2.628 3.788 -3.801 1.00 64.21 C ATOM 689 O GLU A 43 2.779 4.370 -4.876 1.00 75.04 O ATOM 690 CB GLU A 43 4.437 2.043 -3.712 1.00 11.24 C ATOM 691 CG GLU A 43 4.857 0.571 -3.672 1.00 14.21 C ATOM 692 CD GLU A 43 4.925 -0.079 -5.050 1.00 55.32 C ATOM 693 OE1 GLU A 43 3.864 -0.399 -5.620 1.00 15.32 O ATOM 694 OE2 GLU A 43 6.049 -0.282 -5.562 1.00 30.40 O ATOM 0 H GLU A 43 2.742 1.579 -5.656 1.00 10.24 H new ATOM 0 HA GLU A 43 2.513 1.916 -2.736 1.00 22.32 H new ATOM 0 HB2 GLU A 43 4.844 2.498 -4.615 1.00 11.24 H new ATOM 0 HB3 GLU A 43 4.888 2.558 -2.864 1.00 11.24 H new ATOM 0 HG2 GLU A 43 5.833 0.493 -3.193 1.00 14.21 H new ATOM 0 HG3 GLU A 43 4.152 0.017 -3.052 1.00 14.21 H new ATOM 701 N HIS A 44 2.215 4.421 -2.704 1.00 12.11 N ATOM 702 CA HIS A 44 1.897 5.859 -2.717 1.00 20.41 C ATOM 703 C HIS A 44 2.503 6.585 -1.499 1.00 2.34 C ATOM 704 O HIS A 44 2.619 6.012 -0.417 1.00 2.40 O ATOM 705 CB HIS A 44 0.376 6.069 -2.776 1.00 21.03 C ATOM 706 CG HIS A 44 -0.228 5.618 -4.071 1.00 35.12 C ATOM 707 ND1 HIS A 44 -0.521 6.478 -5.103 1.00 62.14 N ATOM 708 CD2 HIS A 44 -0.560 4.383 -4.514 1.00 53.42 C ATOM 709 CE1 HIS A 44 -1.004 5.796 -6.119 1.00 20.13 C ATOM 710 NE2 HIS A 44 -1.037 4.521 -5.795 1.00 24.14 N ATOM 0 H HIS A 44 2.091 3.970 -1.798 1.00 12.11 H new ATOM 0 HA HIS A 44 2.345 6.293 -3.611 1.00 20.41 H new ATOM 0 HB2 HIS A 44 -0.092 5.526 -1.955 1.00 21.03 H new ATOM 0 HB3 HIS A 44 0.155 7.126 -2.627 1.00 21.03 H new ATOM 0 HD1 HIS A 44 -0.385 7.489 -5.084 1.00 62.14 H new ATOM 0 HD2 HIS A 44 -0.467 3.459 -3.962 1.00 53.42 H new ATOM 0 HE1 HIS A 44 -1.321 6.214 -7.063 1.00 20.13 H new ATOM 719 N PRO A 45 2.903 7.867 -1.670 1.00 41.31 N ATOM 720 CA PRO A 45 3.595 8.636 -0.618 1.00 32.23 C ATOM 721 C PRO A 45 2.677 9.109 0.523 1.00 40.24 C ATOM 722 O PRO A 45 3.160 9.465 1.603 1.00 52.40 O ATOM 723 CB PRO A 45 4.158 9.836 -1.389 1.00 60.10 C ATOM 724 CG PRO A 45 3.200 10.039 -2.513 1.00 43.55 C ATOM 725 CD PRO A 45 2.724 8.662 -2.907 1.00 22.00 C ATOM 0 HA PRO A 45 4.343 8.027 -0.110 1.00 32.23 H new ATOM 0 HB2 PRO A 45 4.220 10.721 -0.756 1.00 60.10 H new ATOM 0 HB3 PRO A 45 5.164 9.635 -1.756 1.00 60.10 H new ATOM 0 HG2 PRO A 45 2.364 10.667 -2.205 1.00 43.55 H new ATOM 0 HG3 PRO A 45 3.683 10.540 -3.352 1.00 43.55 H new ATOM 0 HD2 PRO A 45 1.683 8.674 -3.229 1.00 22.00 H new ATOM 0 HD3 PRO A 45 3.308 8.256 -3.733 1.00 22.00 H new ATOM 733 N THR A 46 1.362 9.133 0.291 1.00 11.31 N ATOM 734 CA THR A 46 0.408 9.562 1.330 1.00 71.32 C ATOM 735 C THR A 46 -0.538 8.422 1.726 1.00 60.10 C ATOM 736 O THR A 46 -0.839 7.535 0.922 1.00 4.01 O ATOM 737 CB THR A 46 -0.451 10.769 0.879 1.00 35.25 C ATOM 738 OG1 THR A 46 -1.374 10.367 -0.142 1.00 40.23 O ATOM 739 CG2 THR A 46 0.421 11.910 0.362 1.00 52.44 C ATOM 0 H THR A 46 0.932 8.865 -0.594 1.00 11.31 H new ATOM 0 HA THR A 46 1.016 9.858 2.185 1.00 71.32 H new ATOM 0 HB THR A 46 -1.003 11.126 1.748 1.00 35.25 H new ATOM 0 HG1 THR A 46 -0.886 10.193 -0.974 1.00 40.23 H new ATOM 0 HG21 THR A 46 -0.213 12.741 0.054 1.00 52.44 H new ATOM 0 HG22 THR A 46 1.094 12.241 1.153 1.00 52.44 H new ATOM 0 HG23 THR A 46 1.005 11.564 -0.490 1.00 52.44 H new ATOM 747 N ALA A 47 -1.014 8.455 2.970 1.00 31.34 N ATOM 748 CA ALA A 47 -1.926 7.426 3.477 1.00 13.14 C ATOM 749 C ALA A 47 -3.316 7.525 2.829 1.00 34.41 C ATOM 750 O ALA A 47 -3.953 6.510 2.553 1.00 30.11 O ATOM 751 CB ALA A 47 -2.038 7.530 4.994 1.00 74.20 C ATOM 0 H ALA A 47 -0.784 9.183 3.647 1.00 31.34 H new ATOM 0 HA ALA A 47 -1.512 6.453 3.212 1.00 13.14 H new ATOM 0 HB1 ALA A 47 -2.718 6.762 5.362 1.00 74.20 H new ATOM 0 HB2 ALA A 47 -1.054 7.389 5.442 1.00 74.20 H new ATOM 0 HB3 ALA A 47 -2.422 8.514 5.264 1.00 74.20 H new ATOM 757 N GLN A 48 -3.768 8.753 2.574 1.00 25.15 N ATOM 758 CA GLN A 48 -5.099 8.993 2.000 1.00 61.02 C ATOM 759 C GLN A 48 -5.284 8.258 0.662 1.00 55.10 C ATOM 760 O GLN A 48 -6.340 7.679 0.404 1.00 44.12 O ATOM 761 CB GLN A 48 -5.336 10.501 1.812 1.00 31.31 C ATOM 762 CG GLN A 48 -6.750 10.863 1.355 1.00 53.24 C ATOM 763 CD GLN A 48 -7.821 10.386 2.325 1.00 34.21 C ATOM 764 OE1 GLN A 48 -8.189 11.088 3.264 1.00 1.41 O ATOM 765 NE2 GLN A 48 -8.337 9.195 2.098 1.00 53.23 N ATOM 0 H GLN A 48 -3.232 9.602 2.755 1.00 25.15 H new ATOM 0 HA GLN A 48 -5.835 8.598 2.701 1.00 61.02 H new ATOM 0 HB2 GLN A 48 -5.130 11.010 2.754 1.00 31.31 H new ATOM 0 HB3 GLN A 48 -4.622 10.881 1.081 1.00 31.31 H new ATOM 0 HG2 GLN A 48 -6.825 11.944 1.241 1.00 53.24 H new ATOM 0 HG3 GLN A 48 -6.933 10.425 0.374 1.00 53.24 H new ATOM 0 HE21 GLN A 48 -8.008 8.639 1.309 1.00 53.23 H new ATOM 0 HE22 GLN A 48 -9.065 8.829 2.711 1.00 53.23 H new ATOM 774 N GLU A 49 -4.251 8.286 -0.180 1.00 43.51 N ATOM 775 CA GLU A 49 -4.267 7.559 -1.459 1.00 31.13 C ATOM 776 C GLU A 49 -4.468 6.052 -1.243 1.00 41.20 C ATOM 777 O GLU A 49 -5.336 5.431 -1.859 1.00 64.23 O ATOM 778 CB GLU A 49 -2.954 7.788 -2.215 1.00 5.20 C ATOM 779 CG GLU A 49 -2.737 9.228 -2.667 1.00 42.11 C ATOM 780 CD GLU A 49 -1.408 9.409 -3.384 1.00 30.24 C ATOM 781 OE1 GLU A 49 -1.346 9.142 -4.598 1.00 32.20 O ATOM 782 OE2 GLU A 49 -0.416 9.796 -2.733 1.00 44.53 O ATOM 0 H GLU A 49 -3.390 8.803 -0.003 1.00 43.51 H new ATOM 0 HA GLU A 49 -5.103 7.942 -2.045 1.00 31.13 H new ATOM 0 HB2 GLU A 49 -2.123 7.490 -1.576 1.00 5.20 H new ATOM 0 HB3 GLU A 49 -2.933 7.137 -3.089 1.00 5.20 H new ATOM 0 HG2 GLU A 49 -3.549 9.526 -3.330 1.00 42.11 H new ATOM 0 HG3 GLU A 49 -2.774 9.889 -1.801 1.00 42.11 H new ATOM 789 N ALA A 50 -3.652 5.475 -0.364 1.00 21.35 N ATOM 790 CA ALA A 50 -3.710 4.040 -0.070 1.00 12.43 C ATOM 791 C ALA A 50 -5.051 3.645 0.573 1.00 62.20 C ATOM 792 O ALA A 50 -5.593 2.579 0.289 1.00 73.32 O ATOM 793 CB ALA A 50 -2.547 3.649 0.832 1.00 32.24 C ATOM 0 H ALA A 50 -2.938 5.980 0.161 1.00 21.35 H new ATOM 0 HA ALA A 50 -3.631 3.498 -1.012 1.00 12.43 H new ATOM 0 HB1 ALA A 50 -2.596 2.581 1.047 1.00 32.24 H new ATOM 0 HB2 ALA A 50 -1.606 3.876 0.331 1.00 32.24 H new ATOM 0 HB3 ALA A 50 -2.606 4.210 1.765 1.00 32.24 H new ATOM 799 N MET A 51 -5.576 4.515 1.438 1.00 25.33 N ATOM 800 CA MET A 51 -6.868 4.281 2.100 1.00 4.54 C ATOM 801 C MET A 51 -8.038 4.346 1.101 1.00 62.44 C ATOM 802 O MET A 51 -8.932 3.495 1.122 1.00 11.45 O ATOM 803 CB MET A 51 -7.085 5.302 3.226 1.00 34.34 C ATOM 804 CG MET A 51 -6.113 5.148 4.390 1.00 24.12 C ATOM 805 SD MET A 51 -6.300 3.577 5.253 1.00 41.01 S ATOM 806 CE MET A 51 -7.973 3.724 5.882 1.00 21.44 C ATOM 0 H MET A 51 -5.127 5.393 1.699 1.00 25.33 H new ATOM 0 HA MET A 51 -6.842 3.277 2.524 1.00 4.54 H new ATOM 0 HB2 MET A 51 -6.990 6.307 2.816 1.00 34.34 H new ATOM 0 HB3 MET A 51 -8.104 5.205 3.600 1.00 34.34 H new ATOM 0 HG2 MET A 51 -5.092 5.234 4.018 1.00 24.12 H new ATOM 0 HG3 MET A 51 -6.265 5.965 5.095 1.00 24.12 H new ATOM 0 HE1 MET A 51 -8.124 3.003 6.685 1.00 21.44 H new ATOM 0 HE2 MET A 51 -8.130 4.732 6.265 1.00 21.44 H new ATOM 0 HE3 MET A 51 -8.682 3.527 5.078 1.00 21.44 H new ATOM 816 N ASP A 52 -8.026 5.354 0.228 1.00 50.03 N ATOM 817 CA ASP A 52 -9.063 5.498 -0.800 1.00 55.15 C ATOM 818 C ASP A 52 -9.059 4.290 -1.748 1.00 4.30 C ATOM 819 O ASP A 52 -10.106 3.695 -2.027 1.00 21.41 O ATOM 820 CB ASP A 52 -8.857 6.795 -1.592 1.00 15.54 C ATOM 821 CG ASP A 52 -9.937 7.008 -2.644 1.00 52.55 C ATOM 822 OD1 ASP A 52 -11.074 7.366 -2.268 1.00 5.24 O ATOM 823 OD2 ASP A 52 -9.662 6.807 -3.846 1.00 53.32 O ATOM 0 H ASP A 52 -7.312 6.082 0.210 1.00 50.03 H new ATOM 0 HA ASP A 52 -10.032 5.543 -0.303 1.00 55.15 H new ATOM 0 HB2 ASP A 52 -8.851 7.641 -0.904 1.00 15.54 H new ATOM 0 HB3 ASP A 52 -7.881 6.771 -2.076 1.00 15.54 H new ATOM 828 N ALA A 53 -7.871 3.932 -2.234 1.00 61.53 N ATOM 829 CA ALA A 53 -7.701 2.763 -3.099 1.00 12.44 C ATOM 830 C ALA A 53 -8.065 1.460 -2.363 1.00 11.00 C ATOM 831 O ALA A 53 -8.578 0.520 -2.967 1.00 64.02 O ATOM 832 CB ALA A 53 -6.271 2.704 -3.623 1.00 5.40 C ATOM 0 H ALA A 53 -7.006 4.438 -2.042 1.00 61.53 H new ATOM 0 HA ALA A 53 -8.383 2.864 -3.943 1.00 12.44 H new ATOM 0 HB1 ALA A 53 -6.155 1.831 -4.265 1.00 5.40 H new ATOM 0 HB2 ALA A 53 -6.055 3.607 -4.195 1.00 5.40 H new ATOM 0 HB3 ALA A 53 -5.579 2.632 -2.784 1.00 5.40 H new ATOM 838 N LYS A 54 -7.792 1.416 -1.056 1.00 73.22 N ATOM 839 CA LYS A 54 -8.171 0.270 -0.221 1.00 71.23 C ATOM 840 C LYS A 54 -9.694 0.097 -0.206 1.00 15.34 C ATOM 841 O LYS A 54 -10.214 -0.952 -0.580 1.00 21.42 O ATOM 842 CB LYS A 54 -7.654 0.468 1.214 1.00 12.41 C ATOM 843 CG LYS A 54 -7.889 -0.725 2.140 1.00 60.44 C ATOM 844 CD LYS A 54 -7.391 -0.440 3.557 1.00 3.02 C ATOM 845 CE LYS A 54 -7.497 -1.662 4.460 1.00 30.45 C ATOM 846 NZ LYS A 54 -8.904 -2.108 4.654 1.00 41.24 N ATOM 0 H LYS A 54 -7.310 2.160 -0.552 1.00 73.22 H new ATOM 0 HA LYS A 54 -7.721 -0.629 -0.643 1.00 71.23 H new ATOM 0 HB2 LYS A 54 -6.585 0.678 1.176 1.00 12.41 H new ATOM 0 HB3 LYS A 54 -8.137 1.346 1.643 1.00 12.41 H new ATOM 0 HG2 LYS A 54 -8.953 -0.962 2.168 1.00 60.44 H new ATOM 0 HG3 LYS A 54 -7.378 -1.602 1.743 1.00 60.44 H new ATOM 0 HD2 LYS A 54 -6.353 -0.109 3.516 1.00 3.02 H new ATOM 0 HD3 LYS A 54 -7.969 0.378 3.986 1.00 3.02 H new ATOM 0 HE2 LYS A 54 -6.917 -2.478 4.030 1.00 30.45 H new ATOM 0 HE3 LYS A 54 -7.055 -1.433 5.430 1.00 30.45 H new ATOM 0 HZ1 LYS A 54 -9.128 -2.119 5.670 1.00 41.24 H new ATOM 0 HZ2 LYS A 54 -9.546 -1.453 4.165 1.00 41.24 H new ATOM 0 HZ3 LYS A 54 -9.022 -3.065 4.264 1.00 41.24 H new ATOM 860 N LYS A 55 -10.402 1.147 0.213 1.00 53.50 N ATOM 861 CA LYS A 55 -11.871 1.138 0.251 1.00 63.24 C ATOM 862 C LYS A 55 -12.463 0.802 -1.127 1.00 50.02 C ATOM 863 O LYS A 55 -13.391 -0.001 -1.235 1.00 70.22 O ATOM 864 CB LYS A 55 -12.396 2.501 0.727 1.00 32.25 C ATOM 865 CG LYS A 55 -11.962 2.861 2.147 1.00 23.11 C ATOM 866 CD LYS A 55 -12.429 4.257 2.554 1.00 62.11 C ATOM 867 CE LYS A 55 -13.946 4.404 2.466 1.00 55.43 C ATOM 868 NZ LYS A 55 -14.405 5.726 2.970 1.00 0.15 N ATOM 0 H LYS A 55 -9.982 2.020 0.533 1.00 53.50 H new ATOM 0 HA LYS A 55 -12.183 0.365 0.953 1.00 63.24 H new ATOM 0 HB2 LYS A 55 -12.048 3.274 0.042 1.00 32.25 H new ATOM 0 HB3 LYS A 55 -13.485 2.499 0.678 1.00 32.25 H new ATOM 0 HG2 LYS A 55 -12.364 2.127 2.845 1.00 23.11 H new ATOM 0 HG3 LYS A 55 -10.876 2.808 2.218 1.00 23.11 H new ATOM 0 HD2 LYS A 55 -12.104 4.465 3.573 1.00 62.11 H new ATOM 0 HD3 LYS A 55 -11.956 4.999 1.911 1.00 62.11 H new ATOM 0 HE2 LYS A 55 -14.263 4.280 1.431 1.00 55.43 H new ATOM 0 HE3 LYS A 55 -14.422 3.611 3.042 1.00 55.43 H new ATOM 0 HZ1 LYS A 55 -15.440 5.786 2.893 1.00 0.15 H new ATOM 0 HZ2 LYS A 55 -14.125 5.834 3.966 1.00 0.15 H new ATOM 0 HZ3 LYS A 55 -13.971 6.483 2.404 1.00 0.15 H new ATOM 882 N ARG A 56 -11.913 1.425 -2.169 1.00 70.53 N ATOM 883 CA ARG A 56 -12.345 1.182 -3.551 1.00 52.22 C ATOM 884 C ARG A 56 -12.133 -0.287 -3.959 1.00 63.31 C ATOM 885 O ARG A 56 -13.003 -0.909 -4.577 1.00 12.05 O ATOM 886 CB ARG A 56 -11.574 2.109 -4.506 1.00 54.15 C ATOM 887 CG ARG A 56 -11.784 1.800 -5.985 1.00 51.54 C ATOM 888 CD ARG A 56 -10.933 2.696 -6.882 1.00 74.21 C ATOM 889 NE ARG A 56 -10.933 2.228 -8.264 1.00 52.25 N ATOM 890 CZ ARG A 56 -10.082 2.612 -9.176 1.00 40.41 C ATOM 891 NH1 ARG A 56 -9.211 3.541 -8.931 1.00 30.55 N ATOM 892 NH2 ARG A 56 -10.125 2.078 -10.351 1.00 62.34 N ATOM 0 H ARG A 56 -11.160 2.108 -2.084 1.00 70.53 H new ATOM 0 HA ARG A 56 -13.412 1.395 -3.614 1.00 52.22 H new ATOM 0 HB2 ARG A 56 -11.875 3.139 -4.316 1.00 54.15 H new ATOM 0 HB3 ARG A 56 -10.510 2.041 -4.280 1.00 54.15 H new ATOM 0 HG2 ARG A 56 -11.537 0.756 -6.176 1.00 51.54 H new ATOM 0 HG3 ARG A 56 -12.837 1.930 -6.237 1.00 51.54 H new ATOM 0 HD2 ARG A 56 -11.313 3.717 -6.843 1.00 74.21 H new ATOM 0 HD3 ARG A 56 -9.910 2.722 -6.506 1.00 74.21 H new ATOM 0 HE ARG A 56 -11.648 1.554 -8.536 1.00 52.25 H new ATOM 0 HH11 ARG A 56 -9.183 3.985 -8.013 1.00 30.55 H new ATOM 0 HH12 ARG A 56 -8.554 3.828 -9.656 1.00 30.55 H new ATOM 0 HH21 ARG A 56 -10.820 1.362 -10.561 1.00 62.34 H new ATOM 0 HH22 ARG A 56 -9.464 2.372 -11.070 1.00 62.34 H new ATOM 906 N TYR A 57 -10.970 -0.833 -3.617 1.00 30.43 N ATOM 907 CA TYR A 57 -10.646 -2.224 -3.943 1.00 63.33 C ATOM 908 C TYR A 57 -11.540 -3.204 -3.167 1.00 75.12 C ATOM 909 O TYR A 57 -11.969 -4.224 -3.703 1.00 22.01 O ATOM 910 CB TYR A 57 -9.165 -2.519 -3.652 1.00 64.02 C ATOM 911 CG TYR A 57 -8.777 -3.973 -3.888 1.00 1.34 C ATOM 912 CD1 TYR A 57 -8.421 -4.431 -5.155 1.00 24.45 C ATOM 913 CD2 TYR A 57 -8.783 -4.891 -2.841 1.00 54.11 C ATOM 914 CE1 TYR A 57 -8.087 -5.758 -5.366 1.00 13.41 C ATOM 915 CE2 TYR A 57 -8.447 -6.213 -3.048 1.00 34.21 C ATOM 916 CZ TYR A 57 -8.100 -6.641 -4.309 1.00 70.54 C ATOM 917 OH TYR A 57 -7.782 -7.964 -4.510 1.00 1.42 O ATOM 0 H TYR A 57 -10.234 -0.336 -3.114 1.00 30.43 H new ATOM 0 HA TYR A 57 -10.832 -2.363 -5.008 1.00 63.33 H new ATOM 0 HB2 TYR A 57 -8.545 -1.879 -4.280 1.00 64.02 H new ATOM 0 HB3 TYR A 57 -8.947 -2.257 -2.617 1.00 64.02 H new ATOM 0 HD1 TYR A 57 -8.405 -3.740 -5.985 1.00 24.45 H new ATOM 0 HD2 TYR A 57 -9.056 -4.562 -1.849 1.00 54.11 H new ATOM 0 HE1 TYR A 57 -7.818 -6.099 -6.355 1.00 13.41 H new ATOM 0 HE2 TYR A 57 -8.456 -6.910 -2.223 1.00 34.21 H new ATOM 0 HH TYR A 57 -7.839 -8.447 -3.659 1.00 1.42 H new ATOM 927 N GLU A 58 -11.823 -2.894 -1.909 1.00 2.30 N ATOM 928 CA GLU A 58 -12.613 -3.790 -1.057 1.00 33.34 C ATOM 929 C GLU A 58 -14.102 -3.813 -1.452 1.00 32.13 C ATOM 930 O GLU A 58 -14.887 -4.597 -0.911 1.00 43.22 O ATOM 931 CB GLU A 58 -12.412 -3.422 0.422 1.00 72.31 C ATOM 932 CG GLU A 58 -10.950 -3.555 0.853 1.00 3.03 C ATOM 933 CD GLU A 58 -10.704 -3.251 2.324 1.00 43.44 C ATOM 934 OE1 GLU A 58 -11.030 -2.134 2.778 1.00 42.25 O ATOM 935 OE2 GLU A 58 -10.155 -4.122 3.033 1.00 61.04 O ATOM 0 H GLU A 58 -11.521 -2.034 -1.452 1.00 2.30 H new ATOM 0 HA GLU A 58 -12.251 -4.807 -1.209 1.00 33.34 H new ATOM 0 HB2 GLU A 58 -12.748 -2.399 0.590 1.00 72.31 H new ATOM 0 HB3 GLU A 58 -13.033 -4.067 1.044 1.00 72.31 H new ATOM 0 HG2 GLU A 58 -10.611 -4.569 0.641 1.00 3.03 H new ATOM 0 HG3 GLU A 58 -10.342 -2.883 0.248 1.00 3.03 H new ATOM 942 N ASP A 59 -14.486 -2.961 -2.406 1.00 3.32 N ATOM 943 CA ASP A 59 -15.812 -3.043 -3.032 1.00 52.54 C ATOM 944 C ASP A 59 -15.814 -4.070 -4.185 1.00 53.51 C ATOM 945 O ASP A 59 -14.812 -4.214 -4.898 1.00 21.12 O ATOM 946 CB ASP A 59 -16.244 -1.675 -3.585 1.00 52.01 C ATOM 947 CG ASP A 59 -16.410 -0.616 -2.511 1.00 42.43 C ATOM 948 OD1 ASP A 59 -17.153 -0.857 -1.532 1.00 5.15 O ATOM 949 OD2 ASP A 59 -15.832 0.478 -2.658 1.00 54.32 O ATOM 0 H ASP A 59 -13.900 -2.207 -2.763 1.00 3.32 H new ATOM 0 HA ASP A 59 -16.515 -3.361 -2.262 1.00 52.54 H new ATOM 0 HB2 ASP A 59 -15.504 -1.334 -4.310 1.00 52.01 H new ATOM 0 HB3 ASP A 59 -17.186 -1.789 -4.121 1.00 52.01 H new