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 Single : A 12 TYR OH : rot 68:sc= -0.0121 USER MOD Single : A 15 THR OG1 : rot 41:sc= 0.552 USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= 0.965 (180deg=0.859) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.035) USER MOD Single : A 23 GLN : amide:sc= -0.365 X(o=-0.37,f=-0.14) USER MOD Single : A 24 THR OG1 : rot -174:sc= 0.34 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= -0.264 K(o=-0.26,f=-8.3!) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 70:sc= 0.414 USER MOD Single : A 42 SER OG : rot -4:sc= 1.14 USER MOD Single : A 44 HIS : no HE2:sc= -2.18! C(o=-2.2!,f=-4.1!) USER MOD Single : A 46 THR OG1 : rot -74:sc= 0.0309 USER MOD Single : A 48 GLN : amide:sc= 0.641 K(o=0.64,f=-0.093) USER MOD Single : A 51 MET CE :methyl -139:sc= 0 (180deg=-0.952) USER MOD Single : A 54 LYS NZ :NH3+ 144:sc= 0.049 (180deg=-0.979!) USER MOD Single : A 55 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0584) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -10.416 -8.202 0.692 1.00 43.45 N ATOM 158 CA GLU A 10 -9.692 -7.609 1.824 1.00 2.43 C ATOM 159 C GLU A 10 -8.285 -7.161 1.399 1.00 12.04 C ATOM 160 O GLU A 10 -7.523 -7.936 0.814 1.00 23.11 O ATOM 161 CB GLU A 10 -9.589 -8.618 2.982 1.00 22.42 C ATOM 162 CG GLU A 10 -8.821 -8.112 4.205 1.00 40.20 C ATOM 163 CD GLU A 10 -9.546 -7.006 4.964 1.00 21.45 C ATOM 164 OE1 GLU A 10 -9.463 -5.831 4.551 1.00 45.52 O ATOM 165 OE2 GLU A 10 -10.194 -7.304 5.988 1.00 40.22 O ATOM 0 HA GLU A 10 -10.250 -6.735 2.160 1.00 2.43 H new ATOM 0 HB2 GLU A 10 -10.596 -8.898 3.292 1.00 22.42 H new ATOM 0 HB3 GLU A 10 -9.105 -9.523 2.615 1.00 22.42 H new ATOM 0 HG2 GLU A 10 -8.640 -8.947 4.881 1.00 40.20 H new ATOM 0 HG3 GLU A 10 -7.846 -7.744 3.885 1.00 40.20 H new ATOM 172 N ALA A 11 -7.953 -5.907 1.698 1.00 64.05 N ATOM 173 CA ALA A 11 -6.633 -5.352 1.388 1.00 53.22 C ATOM 174 C ALA A 11 -6.044 -4.636 2.612 1.00 45.52 C ATOM 175 O ALA A 11 -6.780 -4.169 3.480 1.00 3.10 O ATOM 176 CB ALA A 11 -6.727 -4.395 0.201 1.00 23.35 C ATOM 0 H ALA A 11 -8.584 -5.250 2.158 1.00 64.05 H new ATOM 0 HA ALA A 11 -5.967 -6.173 1.122 1.00 53.22 H new ATOM 0 HB1 ALA A 11 -5.739 -3.990 -0.019 1.00 23.35 H new ATOM 0 HB2 ALA A 11 -7.101 -4.932 -0.671 1.00 23.35 H new ATOM 0 HB3 ALA A 11 -7.408 -3.579 0.444 1.00 23.35 H new ATOM 182 N TYR A 12 -4.721 -4.541 2.681 1.00 21.14 N ATOM 183 CA TYR A 12 -4.052 -3.922 3.829 1.00 3.03 C ATOM 184 C TYR A 12 -2.933 -2.964 3.393 1.00 52.30 C ATOM 185 O TYR A 12 -2.257 -3.185 2.383 1.00 55.20 O ATOM 186 CB TYR A 12 -3.506 -5.001 4.780 1.00 72.02 C ATOM 187 CG TYR A 12 -2.540 -5.988 4.138 1.00 34.54 C ATOM 188 CD1 TYR A 12 -2.991 -6.973 3.260 1.00 10.21 C ATOM 189 CD2 TYR A 12 -1.179 -5.947 4.424 1.00 31.32 C ATOM 190 CE1 TYR A 12 -2.115 -7.880 2.690 1.00 64.02 C ATOM 191 CE2 TYR A 12 -0.302 -6.846 3.853 1.00 34.52 C ATOM 192 CZ TYR A 12 -0.771 -7.809 2.991 1.00 20.33 C ATOM 193 OH TYR A 12 0.109 -8.711 2.439 1.00 62.24 O ATOM 0 H TYR A 12 -4.087 -4.883 1.959 1.00 21.14 H new ATOM 0 HA TYR A 12 -4.796 -3.329 4.361 1.00 3.03 H new ATOM 0 HB2 TYR A 12 -3.002 -4.510 5.613 1.00 72.02 H new ATOM 0 HB3 TYR A 12 -4.346 -5.556 5.198 1.00 72.02 H new ATOM 0 HD1 TYR A 12 -4.043 -7.029 3.021 1.00 10.21 H new ATOM 0 HD2 TYR A 12 -0.802 -5.198 5.105 1.00 31.32 H new ATOM 0 HE1 TYR A 12 -2.481 -8.638 2.014 1.00 64.02 H new ATOM 0 HE2 TYR A 12 0.752 -6.793 4.083 1.00 34.52 H new ATOM 0 HH TYR A 12 0.173 -8.557 1.473 1.00 62.24 H new ATOM 203 N ILE A 13 -2.751 -1.895 4.166 1.00 41.04 N ATOM 204 CA ILE A 13 -1.763 -0.860 3.853 1.00 51.22 C ATOM 205 C ILE A 13 -0.407 -1.164 4.509 1.00 42.40 C ATOM 206 O ILE A 13 -0.293 -1.205 5.737 1.00 32.25 O ATOM 207 CB ILE A 13 -2.253 0.533 4.323 1.00 61.13 C ATOM 208 CG1 ILE A 13 -3.635 0.849 3.721 1.00 54.41 C ATOM 209 CG2 ILE A 13 -1.239 1.613 3.950 1.00 13.11 C ATOM 210 CD1 ILE A 13 -4.245 2.140 4.234 1.00 5.42 C ATOM 0 H ILE A 13 -3.279 -1.721 5.021 1.00 41.04 H new ATOM 0 HA ILE A 13 -1.639 -0.854 2.770 1.00 51.22 H new ATOM 0 HB ILE A 13 -2.349 0.518 5.409 1.00 61.13 H new ATOM 0 HG12 ILE A 13 -3.544 0.907 2.636 1.00 54.41 H new ATOM 0 HG13 ILE A 13 -4.314 0.025 3.940 1.00 54.41 H new ATOM 0 HG21 ILE A 13 -1.601 2.584 4.288 1.00 13.11 H new ATOM 0 HG22 ILE A 13 -0.283 1.395 4.427 1.00 13.11 H new ATOM 0 HG23 ILE A 13 -1.108 1.631 2.868 1.00 13.11 H new ATOM 0 HD11 ILE A 13 -5.217 2.295 3.765 1.00 5.42 H new ATOM 0 HD12 ILE A 13 -4.369 2.079 5.315 1.00 5.42 H new ATOM 0 HD13 ILE A 13 -3.588 2.975 3.991 1.00 5.42 H new ATOM 222 N VAL A 14 0.618 -1.365 3.689 1.00 22.12 N ATOM 223 CA VAL A 14 1.964 -1.681 4.183 1.00 41.11 C ATOM 224 C VAL A 14 2.901 -0.476 4.053 1.00 32.32 C ATOM 225 O VAL A 14 3.038 0.100 2.978 1.00 3.40 O ATOM 226 CB VAL A 14 2.580 -2.876 3.412 1.00 5.20 C ATOM 227 CG1 VAL A 14 3.983 -3.206 3.929 1.00 15.51 C ATOM 228 CG2 VAL A 14 1.668 -4.095 3.504 1.00 15.43 C ATOM 0 H VAL A 14 0.547 -1.316 2.673 1.00 22.12 H new ATOM 0 HA VAL A 14 1.858 -1.945 5.235 1.00 41.11 H new ATOM 0 HB VAL A 14 2.673 -2.591 2.364 1.00 5.20 H new ATOM 0 HG11 VAL A 14 4.388 -4.048 3.369 1.00 15.51 H new ATOM 0 HG12 VAL A 14 4.631 -2.339 3.801 1.00 15.51 H new ATOM 0 HG13 VAL A 14 3.929 -3.466 4.986 1.00 15.51 H new ATOM 0 HG21 VAL A 14 2.115 -4.926 2.958 1.00 15.43 H new ATOM 0 HG22 VAL A 14 1.540 -4.376 4.549 1.00 15.43 H new ATOM 0 HG23 VAL A 14 0.697 -3.856 3.071 1.00 15.43 H new ATOM 238 N THR A 15 3.542 -0.097 5.152 1.00 53.35 N ATOM 239 CA THR A 15 4.492 1.020 5.140 1.00 45.15 C ATOM 240 C THR A 15 5.928 0.526 4.915 1.00 50.20 C ATOM 241 O THR A 15 6.485 -0.195 5.747 1.00 25.30 O ATOM 242 CB THR A 15 4.439 1.829 6.460 1.00 74.45 C ATOM 243 OG1 THR A 15 4.751 0.987 7.579 1.00 1.23 O ATOM 244 CG2 THR A 15 3.062 2.457 6.662 1.00 12.45 C ATOM 0 H THR A 15 3.425 -0.542 6.062 1.00 53.35 H new ATOM 0 HA THR A 15 4.199 1.669 4.315 1.00 45.15 H new ATOM 0 HB THR A 15 5.181 2.625 6.391 1.00 74.45 H new ATOM 0 HG1 THR A 15 5.493 0.392 7.344 1.00 1.23 H new ATOM 0 HG21 THR A 15 3.052 3.019 7.596 1.00 12.45 H new ATOM 0 HG22 THR A 15 2.843 3.128 5.832 1.00 12.45 H new ATOM 0 HG23 THR A 15 2.307 1.672 6.703 1.00 12.45 H new ATOM 252 N ILE A 16 6.527 0.921 3.792 1.00 52.24 N ATOM 253 CA ILE A 16 7.896 0.504 3.453 1.00 31.42 C ATOM 254 C ILE A 16 8.877 1.686 3.505 1.00 62.34 C ATOM 255 O ILE A 16 8.469 2.848 3.553 1.00 44.30 O ATOM 256 CB ILE A 16 7.967 -0.139 2.040 1.00 34.51 C ATOM 257 CG1 ILE A 16 7.625 0.895 0.954 1.00 51.34 C ATOM 258 CG2 ILE A 16 7.025 -1.343 1.949 1.00 13.25 C ATOM 259 CD1 ILE A 16 7.836 0.391 -0.460 1.00 12.55 C ATOM 0 H ILE A 16 6.090 1.529 3.099 1.00 52.24 H new ATOM 0 HA ILE A 16 8.182 -0.236 4.200 1.00 31.42 H new ATOM 0 HB ILE A 16 8.987 -0.485 1.874 1.00 34.51 H new ATOM 0 HG12 ILE A 16 6.585 1.199 1.070 1.00 51.34 H new ATOM 0 HG13 ILE A 16 8.236 1.785 1.107 1.00 51.34 H new ATOM 0 HG21 ILE A 16 7.088 -1.780 0.952 1.00 13.25 H new ATOM 0 HG22 ILE A 16 7.314 -2.088 2.691 1.00 13.25 H new ATOM 0 HG23 ILE A 16 6.002 -1.019 2.139 1.00 13.25 H new ATOM 0 HD11 ILE A 16 7.574 1.176 -1.169 1.00 12.55 H new ATOM 0 HD12 ILE A 16 8.882 0.114 -0.595 1.00 12.55 H new ATOM 0 HD13 ILE A 16 7.205 -0.480 -0.634 1.00 12.55 H new ATOM 271 N GLU A 17 10.172 1.378 3.483 1.00 30.22 N ATOM 272 CA GLU A 17 11.224 2.396 3.585 1.00 64.40 C ATOM 273 C GLU A 17 12.067 2.477 2.300 1.00 51.51 C ATOM 274 O GLU A 17 12.776 1.531 1.948 1.00 30.32 O ATOM 275 CB GLU A 17 12.139 2.075 4.776 1.00 33.42 C ATOM 276 CG GLU A 17 11.421 2.012 6.120 1.00 64.10 C ATOM 277 CD GLU A 17 12.356 1.641 7.259 1.00 63.35 C ATOM 278 OE1 GLU A 17 13.040 2.539 7.791 1.00 42.30 O ATOM 279 OE2 GLU A 17 12.419 0.445 7.624 1.00 11.20 O ATOM 0 H GLU A 17 10.523 0.425 3.395 1.00 30.22 H new ATOM 0 HA GLU A 17 10.739 3.361 3.731 1.00 64.40 H new ATOM 0 HB2 GLU A 17 12.630 1.119 4.595 1.00 33.42 H new ATOM 0 HB3 GLU A 17 12.923 2.831 4.831 1.00 33.42 H new ATOM 0 HG2 GLU A 17 10.963 2.978 6.330 1.00 64.10 H new ATOM 0 HG3 GLU A 17 10.614 1.282 6.064 1.00 64.10 H new ATOM 286 N LYS A 18 12.001 3.609 1.603 1.00 45.42 N ATOM 287 CA LYS A 18 12.848 3.845 0.420 1.00 53.23 C ATOM 288 C LYS A 18 13.927 4.896 0.726 1.00 64.40 C ATOM 289 O LYS A 18 13.834 5.612 1.722 1.00 33.20 O ATOM 290 CB LYS A 18 11.998 4.292 -0.782 1.00 13.34 C ATOM 291 CG LYS A 18 10.970 3.250 -1.232 1.00 71.53 C ATOM 292 CD LYS A 18 10.261 3.654 -2.529 1.00 43.22 C ATOM 293 CE LYS A 18 9.196 2.635 -2.932 1.00 13.01 C ATOM 294 NZ LYS A 18 8.547 2.971 -4.233 1.00 35.14 N ATOM 0 H LYS A 18 11.373 4.380 1.831 1.00 45.42 H new ATOM 0 HA LYS A 18 13.339 2.905 0.166 1.00 53.23 H new ATOM 0 HB2 LYS A 18 11.478 5.215 -0.525 1.00 13.34 H new ATOM 0 HB3 LYS A 18 12.659 4.521 -1.618 1.00 13.34 H new ATOM 0 HG2 LYS A 18 11.468 2.291 -1.376 1.00 71.53 H new ATOM 0 HG3 LYS A 18 10.230 3.110 -0.444 1.00 71.53 H new ATOM 0 HD2 LYS A 18 9.798 4.633 -2.401 1.00 43.22 H new ATOM 0 HD3 LYS A 18 10.994 3.750 -3.330 1.00 43.22 H new ATOM 0 HE2 LYS A 18 9.651 1.647 -3.001 1.00 13.01 H new ATOM 0 HE3 LYS A 18 8.435 2.582 -2.153 1.00 13.01 H new ATOM 0 HZ1 LYS A 18 7.685 2.400 -4.349 1.00 35.14 H new ATOM 0 HZ2 LYS A 18 8.298 3.981 -4.246 1.00 35.14 H new ATOM 0 HZ3 LYS A 18 9.205 2.766 -5.012 1.00 35.14 H new ATOM 308 N GLY A 19 14.943 4.993 -0.129 1.00 1.32 N ATOM 309 CA GLY A 19 16.022 5.955 0.089 1.00 2.22 C ATOM 310 C GLY A 19 17.287 5.334 0.693 1.00 34.31 C ATOM 311 O GLY A 19 17.718 4.252 0.282 1.00 55.45 O ATOM 0 H GLY A 19 15.042 4.425 -0.970 1.00 1.32 H new ATOM 0 HA2 GLY A 19 16.276 6.424 -0.861 1.00 2.22 H new ATOM 0 HA3 GLY A 19 15.665 6.745 0.749 1.00 2.22 H new ATOM 315 N LYS A 20 17.884 6.024 1.666 1.00 25.24 N ATOM 316 CA LYS A 20 19.161 5.602 2.266 1.00 34.51 C ATOM 317 C LYS A 20 18.961 4.931 3.638 1.00 15.21 C ATOM 318 O LYS A 20 17.939 5.136 4.292 1.00 51.23 O ATOM 319 CB LYS A 20 20.074 6.827 2.434 1.00 75.14 C ATOM 320 CG LYS A 20 20.412 7.535 1.126 1.00 30.42 C ATOM 321 CD LYS A 20 21.221 8.807 1.368 1.00 12.42 C ATOM 322 CE LYS A 20 22.498 8.533 2.157 1.00 34.32 C ATOM 323 NZ LYS A 20 23.408 7.604 1.439 1.00 4.25 N ATOM 0 H LYS A 20 17.504 6.884 2.061 1.00 25.24 H new ATOM 0 HA LYS A 20 19.616 4.871 1.597 1.00 34.51 H new ATOM 0 HB2 LYS A 20 19.591 7.537 3.105 1.00 75.14 H new ATOM 0 HB3 LYS A 20 21.000 6.513 2.915 1.00 75.14 H new ATOM 0 HG2 LYS A 20 20.977 6.861 0.482 1.00 30.42 H new ATOM 0 HG3 LYS A 20 19.492 7.784 0.598 1.00 30.42 H new ATOM 0 HD2 LYS A 20 21.477 9.261 0.411 1.00 12.42 H new ATOM 0 HD3 LYS A 20 20.609 9.528 1.909 1.00 12.42 H new ATOM 0 HE2 LYS A 20 23.016 9.473 2.346 1.00 34.32 H new ATOM 0 HE3 LYS A 20 22.240 8.110 3.128 1.00 34.32 H new ATOM 0 HZ1 LYS A 20 24.291 7.498 1.977 1.00 4.25 H new ATOM 0 HZ2 LYS A 20 22.949 6.676 1.340 1.00 4.25 H new ATOM 0 HZ3 LYS A 20 23.621 7.987 0.496 1.00 4.25 H new ATOM 337 N PRO A 21 19.938 4.117 4.099 1.00 71.15 N ATOM 338 CA PRO A 21 19.904 3.539 5.456 1.00 50.24 C ATOM 339 C PRO A 21 19.902 4.631 6.540 1.00 53.41 C ATOM 340 O PRO A 21 20.782 5.492 6.567 1.00 70.34 O ATOM 341 CB PRO A 21 21.192 2.698 5.529 1.00 15.21 C ATOM 342 CG PRO A 21 21.585 2.467 4.107 1.00 43.42 C ATOM 343 CD PRO A 21 21.136 3.689 3.353 1.00 53.31 C ATOM 0 HA PRO A 21 19.001 2.955 5.633 1.00 50.24 H new ATOM 0 HB2 PRO A 21 21.976 3.223 6.075 1.00 15.21 H new ATOM 0 HB3 PRO A 21 21.019 1.756 6.049 1.00 15.21 H new ATOM 0 HG2 PRO A 21 22.662 2.326 4.017 1.00 43.42 H new ATOM 0 HG3 PRO A 21 21.112 1.568 3.712 1.00 43.42 H new ATOM 0 HD2 PRO A 21 21.904 4.463 3.344 1.00 53.31 H new ATOM 0 HD3 PRO A 21 20.903 3.459 2.313 1.00 53.31 H new ATOM 351 N GLY A 22 18.907 4.607 7.423 1.00 71.44 N ATOM 352 CA GLY A 22 18.778 5.654 8.437 1.00 63.05 C ATOM 353 C GLY A 22 17.941 6.833 7.952 1.00 1.32 C ATOM 354 O GLY A 22 17.047 7.307 8.655 1.00 11.43 O ATOM 0 H GLY A 22 18.187 3.886 7.459 1.00 71.44 H new ATOM 0 HA2 GLY A 22 18.323 5.233 9.334 1.00 63.05 H new ATOM 0 HA3 GLY A 22 19.770 6.008 8.719 1.00 63.05 H new ATOM 358 N GLN A 23 18.238 7.319 6.748 1.00 54.35 N ATOM 359 CA GLN A 23 17.451 8.384 6.117 1.00 74.12 C ATOM 360 C GLN A 23 16.461 7.790 5.104 1.00 0.32 C ATOM 361 O GLN A 23 16.704 7.788 3.895 1.00 14.44 O ATOM 362 CB GLN A 23 18.372 9.411 5.438 1.00 62.24 C ATOM 363 CG GLN A 23 19.292 10.143 6.410 1.00 20.43 C ATOM 364 CD GLN A 23 18.525 10.908 7.477 1.00 62.14 C ATOM 365 OE1 GLN A 23 18.190 12.074 7.306 1.00 64.10 O ATOM 366 NE2 GLN A 23 18.236 10.257 8.587 1.00 61.30 N ATOM 0 H GLN A 23 19.023 6.991 6.185 1.00 54.35 H new ATOM 0 HA GLN A 23 16.883 8.898 6.893 1.00 74.12 H new ATOM 0 HB2 GLN A 23 18.979 8.903 4.689 1.00 62.24 H new ATOM 0 HB3 GLN A 23 17.760 10.142 4.910 1.00 62.24 H new ATOM 0 HG2 GLN A 23 19.954 9.423 6.890 1.00 20.43 H new ATOM 0 HG3 GLN A 23 19.924 10.836 5.855 1.00 20.43 H new ATOM 0 HE21 GLN A 23 18.529 9.286 8.700 1.00 61.30 H new ATOM 0 HE22 GLN A 23 17.720 10.724 9.333 1.00 61.30 H new ATOM 375 N THR A 24 15.355 7.264 5.620 1.00 30.43 N ATOM 376 CA THR A 24 14.358 6.576 4.793 1.00 21.53 C ATOM 377 C THR A 24 13.076 7.395 4.624 1.00 60.15 C ATOM 378 O THR A 24 12.759 8.264 5.439 1.00 53.43 O ATOM 379 CB THR A 24 13.977 5.203 5.397 1.00 34.20 C ATOM 380 OG1 THR A 24 13.456 5.371 6.729 1.00 50.11 O ATOM 381 CG2 THR A 24 15.178 4.263 5.434 1.00 41.21 C ATOM 0 H THR A 24 15.122 7.299 6.612 1.00 30.43 H new ATOM 0 HA THR A 24 14.825 6.441 3.817 1.00 21.53 H new ATOM 0 HB THR A 24 13.211 4.761 4.760 1.00 34.20 H new ATOM 0 HG1 THR A 24 13.312 4.492 7.137 1.00 50.11 H new ATOM 0 HG21 THR A 24 14.879 3.307 5.863 1.00 41.21 H new ATOM 0 HG22 THR A 24 15.548 4.106 4.421 1.00 41.21 H new ATOM 0 HG23 THR A 24 15.966 4.704 6.044 1.00 41.21 H new ATOM 389 N VAL A 25 12.348 7.108 3.551 1.00 14.12 N ATOM 390 CA VAL A 25 11.043 7.723 3.290 1.00 54.43 C ATOM 391 C VAL A 25 9.927 6.668 3.378 1.00 71.44 C ATOM 392 O VAL A 25 10.044 5.582 2.801 1.00 63.02 O ATOM 393 CB VAL A 25 11.005 8.393 1.887 1.00 13.23 C ATOM 394 CG1 VAL A 25 9.643 9.033 1.613 1.00 3.10 C ATOM 395 CG2 VAL A 25 12.124 9.426 1.750 1.00 50.41 C ATOM 0 H VAL A 25 12.642 6.443 2.835 1.00 14.12 H new ATOM 0 HA VAL A 25 10.884 8.490 4.048 1.00 54.43 H new ATOM 0 HB VAL A 25 11.163 7.613 1.142 1.00 13.23 H new ATOM 0 HG11 VAL A 25 9.649 9.493 0.625 1.00 3.10 H new ATOM 0 HG12 VAL A 25 8.867 8.268 1.653 1.00 3.10 H new ATOM 0 HG13 VAL A 25 9.441 9.795 2.366 1.00 3.10 H new ATOM 0 HG21 VAL A 25 12.079 9.882 0.761 1.00 50.41 H new ATOM 0 HG22 VAL A 25 12.003 10.197 2.511 1.00 50.41 H new ATOM 0 HG23 VAL A 25 13.089 8.936 1.880 1.00 50.41 H new ATOM 405 N THR A 26 8.855 6.984 4.100 1.00 32.23 N ATOM 406 CA THR A 26 7.729 6.057 4.270 1.00 44.22 C ATOM 407 C THR A 26 6.800 6.059 3.051 1.00 1.24 C ATOM 408 O THR A 26 6.187 7.075 2.725 1.00 63.53 O ATOM 409 CB THR A 26 6.891 6.399 5.525 1.00 72.15 C ATOM 410 OG1 THR A 26 7.691 6.284 6.714 1.00 13.32 O ATOM 411 CG2 THR A 26 5.676 5.482 5.650 1.00 51.53 C ATOM 0 H THR A 26 8.738 7.877 4.580 1.00 32.23 H new ATOM 0 HA THR A 26 8.171 5.067 4.386 1.00 44.22 H new ATOM 0 HB THR A 26 6.546 7.427 5.413 1.00 72.15 H new ATOM 0 HG1 THR A 26 7.146 6.505 7.498 1.00 13.32 H new ATOM 0 HG21 THR A 26 5.109 5.749 6.542 1.00 51.53 H new ATOM 0 HG22 THR A 26 5.043 5.595 4.770 1.00 51.53 H new ATOM 0 HG23 THR A 26 6.008 4.447 5.728 1.00 51.53 H new ATOM 419 N TRP A 27 6.696 4.913 2.386 1.00 32.14 N ATOM 420 CA TRP A 27 5.768 4.749 1.260 1.00 52.40 C ATOM 421 C TRP A 27 4.673 3.725 1.589 1.00 42.02 C ATOM 422 O TRP A 27 4.958 2.627 2.071 1.00 2.21 O ATOM 423 CB TRP A 27 6.528 4.326 -0.007 1.00 1.12 C ATOM 424 CG TRP A 27 7.339 5.434 -0.613 1.00 62.41 C ATOM 425 CD1 TRP A 27 8.597 5.826 -0.256 1.00 11.54 C ATOM 426 CD2 TRP A 27 6.938 6.297 -1.681 1.00 11.14 C ATOM 427 NE1 TRP A 27 9.004 6.874 -1.045 1.00 20.31 N ATOM 428 CE2 TRP A 27 8.002 7.184 -1.925 1.00 62.24 C ATOM 429 CE3 TRP A 27 5.781 6.403 -2.457 1.00 23.22 C ATOM 430 CZ2 TRP A 27 7.942 8.165 -2.909 1.00 60.10 C ATOM 431 CZ3 TRP A 27 5.721 7.377 -3.434 1.00 41.30 C ATOM 432 CH2 TRP A 27 6.797 8.249 -3.654 1.00 74.55 C ATOM 0 H TRP A 27 7.242 4.079 2.604 1.00 32.14 H new ATOM 0 HA TRP A 27 5.289 5.711 1.078 1.00 52.40 H new ATOM 0 HB2 TRP A 27 7.188 3.493 0.235 1.00 1.12 H new ATOM 0 HB3 TRP A 27 5.814 3.962 -0.746 1.00 1.12 H new ATOM 0 HD1 TRP A 27 9.186 5.378 0.531 1.00 11.54 H new ATOM 0 HE1 TRP A 27 9.907 7.345 -0.985 1.00 20.31 H new ATOM 0 HE3 TRP A 27 4.948 5.735 -2.296 1.00 23.22 H new ATOM 0 HZ2 TRP A 27 8.770 8.837 -3.079 1.00 60.10 H new ATOM 0 HZ3 TRP A 27 4.831 7.469 -4.039 1.00 41.30 H new ATOM 0 HH2 TRP A 27 6.721 9.001 -4.426 1.00 74.55 H new ATOM 443 N TYR A 28 3.421 4.092 1.326 1.00 41.25 N ATOM 444 CA TYR A 28 2.278 3.226 1.625 1.00 4.32 C ATOM 445 C TYR A 28 1.904 2.362 0.409 1.00 31.24 C ATOM 446 O TYR A 28 1.476 2.876 -0.626 1.00 62.42 O ATOM 447 CB TYR A 28 1.070 4.077 2.046 1.00 41.22 C ATOM 448 CG TYR A 28 1.322 4.951 3.266 1.00 34.14 C ATOM 449 CD1 TYR A 28 2.011 6.155 3.152 1.00 63.33 C ATOM 450 CD2 TYR A 28 0.868 4.576 4.527 1.00 75.22 C ATOM 451 CE1 TYR A 28 2.238 6.956 4.256 1.00 21.23 C ATOM 452 CE2 TYR A 28 1.091 5.375 5.635 1.00 54.31 C ATOM 453 CZ TYR A 28 1.776 6.563 5.493 1.00 40.33 C ATOM 454 OH TYR A 28 1.998 7.364 6.594 1.00 1.34 O ATOM 0 H TYR A 28 3.169 4.986 0.905 1.00 41.25 H new ATOM 0 HA TYR A 28 2.561 2.564 2.443 1.00 4.32 H new ATOM 0 HB2 TYR A 28 0.778 4.713 1.210 1.00 41.22 H new ATOM 0 HB3 TYR A 28 0.228 3.416 2.253 1.00 41.22 H new ATOM 0 HD1 TYR A 28 2.375 6.469 2.185 1.00 63.33 H new ATOM 0 HD2 TYR A 28 0.332 3.645 4.643 1.00 75.22 H new ATOM 0 HE1 TYR A 28 2.776 7.887 4.149 1.00 21.23 H new ATOM 0 HE2 TYR A 28 0.730 5.069 6.606 1.00 54.31 H new ATOM 0 HH TYR A 28 1.607 6.944 7.388 1.00 1.34 H new ATOM 464 N GLN A 29 2.065 1.048 0.543 1.00 20.31 N ATOM 465 CA GLN A 29 1.697 0.103 -0.515 1.00 51.32 C ATOM 466 C GLN A 29 0.367 -0.585 -0.210 1.00 34.11 C ATOM 467 O GLN A 29 0.168 -1.111 0.885 1.00 73.11 O ATOM 468 CB GLN A 29 2.777 -0.972 -0.687 1.00 22.23 C ATOM 469 CG GLN A 29 4.125 -0.441 -1.151 1.00 64.35 C ATOM 470 CD GLN A 29 5.093 -1.557 -1.504 1.00 21.23 C ATOM 471 OE1 GLN A 29 5.033 -2.652 -0.948 1.00 60.13 O ATOM 472 NE2 GLN A 29 5.988 -1.293 -2.432 1.00 33.12 N ATOM 0 H GLN A 29 2.450 0.608 1.379 1.00 20.31 H new ATOM 0 HA GLN A 29 1.600 0.679 -1.435 1.00 51.32 H new ATOM 0 HB2 GLN A 29 2.912 -1.490 0.263 1.00 22.23 H new ATOM 0 HB3 GLN A 29 2.425 -1.712 -1.406 1.00 22.23 H new ATOM 0 HG2 GLN A 29 3.981 0.200 -2.020 1.00 64.35 H new ATOM 0 HG3 GLN A 29 4.559 0.179 -0.366 1.00 64.35 H new ATOM 0 HE21 GLN A 29 6.010 -0.373 -2.873 1.00 33.12 H new ATOM 0 HE22 GLN A 29 6.660 -2.008 -2.710 1.00 33.12 H new ATOM 481 N LEU A 30 -0.540 -0.588 -1.179 1.00 14.00 N ATOM 482 CA LEU A 30 -1.802 -1.319 -1.041 1.00 65.43 C ATOM 483 C LEU A 30 -1.633 -2.772 -1.504 1.00 43.45 C ATOM 484 O LEU A 30 -1.556 -3.047 -2.703 1.00 4.21 O ATOM 485 CB LEU A 30 -2.917 -0.640 -1.846 1.00 33.31 C ATOM 486 CG LEU A 30 -4.301 -1.305 -1.722 1.00 2.24 C ATOM 487 CD1 LEU A 30 -4.795 -1.255 -0.277 1.00 45.30 C ATOM 488 CD2 LEU A 30 -5.306 -0.644 -2.659 1.00 40.35 C ATOM 0 H LEU A 30 -0.430 -0.097 -2.066 1.00 14.00 H new ATOM 0 HA LEU A 30 -2.082 -1.313 0.012 1.00 65.43 H new ATOM 0 HB2 LEU A 30 -2.998 0.398 -1.523 1.00 33.31 H new ATOM 0 HB3 LEU A 30 -2.629 -0.625 -2.897 1.00 33.31 H new ATOM 0 HG LEU A 30 -4.203 -2.351 -2.014 1.00 2.24 H new ATOM 0 HD11 LEU A 30 -5.774 -1.730 -0.211 1.00 45.30 H new ATOM 0 HD12 LEU A 30 -4.091 -1.783 0.367 1.00 45.30 H new ATOM 0 HD13 LEU A 30 -4.873 -0.217 0.045 1.00 45.30 H new ATOM 0 HD21 LEU A 30 -6.276 -1.130 -2.554 1.00 40.35 H new ATOM 0 HD22 LEU A 30 -5.400 0.412 -2.405 1.00 40.35 H new ATOM 0 HD23 LEU A 30 -4.961 -0.740 -3.689 1.00 40.35 H new ATOM 500 N ARG A 31 -1.559 -3.695 -0.550 1.00 63.43 N ATOM 501 CA ARG A 31 -1.417 -5.122 -0.862 1.00 2.42 C ATOM 502 C ARG A 31 -2.690 -5.896 -0.486 1.00 35.12 C ATOM 503 O ARG A 31 -3.444 -5.474 0.387 1.00 24.12 O ATOM 504 CB ARG A 31 -0.204 -5.709 -0.124 1.00 53.23 C ATOM 505 CG ARG A 31 1.133 -5.065 -0.495 1.00 4.33 C ATOM 506 CD ARG A 31 2.300 -5.735 0.228 1.00 4.22 C ATOM 507 NE ARG A 31 3.598 -5.164 -0.146 1.00 61.13 N ATOM 508 CZ ARG A 31 4.734 -5.798 -0.025 1.00 22.30 C ATOM 509 NH1 ARG A 31 4.765 -7.011 0.427 1.00 52.12 N ATOM 510 NH2 ARG A 31 5.840 -5.222 -0.367 1.00 50.51 N ATOM 0 H ARG A 31 -1.595 -3.485 0.447 1.00 63.43 H new ATOM 0 HA ARG A 31 -1.261 -5.221 -1.936 1.00 2.42 H new ATOM 0 HB2 ARG A 31 -0.360 -5.601 0.949 1.00 53.23 H new ATOM 0 HB3 ARG A 31 -0.149 -6.777 -0.333 1.00 53.23 H new ATOM 0 HG2 ARG A 31 1.284 -5.134 -1.572 1.00 4.33 H new ATOM 0 HG3 ARG A 31 1.109 -4.005 -0.243 1.00 4.33 H new ATOM 0 HD2 ARG A 31 2.160 -5.636 1.305 1.00 4.22 H new ATOM 0 HD3 ARG A 31 2.298 -6.801 0.003 1.00 4.22 H new ATOM 0 HE ARG A 31 3.615 -4.216 -0.523 1.00 61.13 H new ATOM 0 HH11 ARG A 31 3.898 -7.479 0.692 1.00 52.12 H new ATOM 0 HH12 ARG A 31 5.656 -7.499 0.518 1.00 52.12 H new ATOM 0 HH21 ARG A 31 5.827 -4.270 -0.733 1.00 50.51 H new ATOM 0 HH22 ARG A 31 6.725 -5.720 -0.271 1.00 50.51 H new ATOM 524 N ALA A 32 -2.926 -7.027 -1.146 1.00 43.14 N ATOM 525 CA ALA A 32 -4.105 -7.857 -0.867 1.00 41.23 C ATOM 526 C ALA A 32 -3.715 -9.324 -0.638 1.00 13.34 C ATOM 527 O ALA A 32 -2.846 -9.855 -1.327 1.00 5.33 O ATOM 528 CB ALA A 32 -5.113 -7.745 -2.008 1.00 74.41 C ATOM 0 H ALA A 32 -2.319 -7.394 -1.879 1.00 43.14 H new ATOM 0 HA ALA A 32 -4.566 -7.488 0.049 1.00 41.23 H new ATOM 0 HB1 ALA A 32 -5.982 -8.365 -1.788 1.00 74.41 H new ATOM 0 HB2 ALA A 32 -5.426 -6.707 -2.116 1.00 74.41 H new ATOM 0 HB3 ALA A 32 -4.651 -8.083 -2.936 1.00 74.41 H new ATOM 534 N ASP A 33 -4.363 -9.975 0.330 1.00 35.32 N ATOM 535 CA ASP A 33 -4.068 -11.377 0.659 1.00 33.24 C ATOM 536 C ASP A 33 -4.364 -12.325 -0.519 1.00 73.25 C ATOM 537 O ASP A 33 -3.804 -13.421 -0.604 1.00 60.45 O ATOM 538 CB ASP A 33 -4.883 -11.807 1.881 1.00 2.44 C ATOM 539 CG ASP A 33 -4.645 -10.908 3.081 1.00 24.34 C ATOM 540 OD1 ASP A 33 -3.671 -11.144 3.829 1.00 51.01 O ATOM 541 OD2 ASP A 33 -5.443 -9.973 3.295 1.00 14.43 O ATOM 0 H ASP A 33 -5.096 -9.556 0.902 1.00 35.32 H new ATOM 0 HA ASP A 33 -3.002 -11.443 0.878 1.00 33.24 H new ATOM 0 HB2 ASP A 33 -5.943 -11.798 1.629 1.00 2.44 H new ATOM 0 HB3 ASP A 33 -4.626 -12.833 2.143 1.00 2.44 H new ATOM 546 N HIS A 34 -5.260 -11.912 -1.413 1.00 2.00 N ATOM 547 CA HIS A 34 -5.623 -12.721 -2.584 1.00 40.22 C ATOM 548 C HIS A 34 -5.364 -11.951 -3.894 1.00 51.31 C ATOM 549 O HIS A 34 -5.741 -10.783 -4.013 1.00 15.33 O ATOM 550 CB HIS A 34 -7.091 -13.154 -2.500 1.00 20.11 C ATOM 551 CG HIS A 34 -7.381 -14.050 -1.330 1.00 3.43 C ATOM 552 ND1 HIS A 34 -7.383 -15.428 -1.413 1.00 73.03 N ATOM 553 CD2 HIS A 34 -7.683 -13.760 -0.040 1.00 70.32 C ATOM 554 CE1 HIS A 34 -7.670 -15.939 -0.234 1.00 41.13 C ATOM 555 NE2 HIS A 34 -7.854 -14.952 0.614 1.00 53.32 N ATOM 0 H HIS A 34 -5.751 -11.020 -1.352 1.00 2.00 H new ATOM 0 HA HIS A 34 -4.994 -13.611 -2.587 1.00 40.22 H new ATOM 0 HB2 HIS A 34 -7.721 -12.267 -2.434 1.00 20.11 H new ATOM 0 HB3 HIS A 34 -7.363 -13.671 -3.420 1.00 20.11 H new ATOM 0 HD2 HIS A 34 -7.772 -12.774 0.391 1.00 70.32 H new ATOM 0 HE1 HIS A 34 -7.742 -16.992 -0.003 1.00 41.13 H new ATOM 0 HE2 HIS A 34 -8.087 -15.057 1.602 1.00 53.32 H new ATOM 564 N PRO A 35 -4.736 -12.587 -4.916 1.00 55.21 N ATOM 565 CA PRO A 35 -4.332 -14.016 -4.900 1.00 40.13 C ATOM 566 C PRO A 35 -3.246 -14.341 -3.857 1.00 21.33 C ATOM 567 O PRO A 35 -3.321 -15.360 -3.168 1.00 35.43 O ATOM 568 CB PRO A 35 -3.792 -14.257 -6.328 1.00 70.14 C ATOM 569 CG PRO A 35 -4.291 -13.103 -7.134 1.00 5.42 C ATOM 570 CD PRO A 35 -4.369 -11.943 -6.185 1.00 41.40 C ATOM 0 HA PRO A 35 -5.171 -14.654 -4.624 1.00 40.13 H new ATOM 0 HB2 PRO A 35 -2.703 -14.301 -6.335 1.00 70.14 H new ATOM 0 HB3 PRO A 35 -4.152 -15.204 -6.731 1.00 70.14 H new ATOM 0 HG2 PRO A 35 -3.618 -12.885 -7.963 1.00 5.42 H new ATOM 0 HG3 PRO A 35 -5.268 -13.321 -7.566 1.00 5.42 H new ATOM 0 HD2 PRO A 35 -3.418 -11.416 -6.111 1.00 41.40 H new ATOM 0 HD3 PRO A 35 -5.115 -11.213 -6.499 1.00 41.40 H new ATOM 578 N LYS A 36 -2.246 -13.472 -3.737 1.00 3.45 N ATOM 579 CA LYS A 36 -1.172 -13.650 -2.748 1.00 45.02 C ATOM 580 C LYS A 36 -0.845 -12.320 -2.058 1.00 50.42 C ATOM 581 O LYS A 36 -0.908 -11.270 -2.688 1.00 11.41 O ATOM 582 CB LYS A 36 0.093 -14.215 -3.413 1.00 65.11 C ATOM 583 CG LYS A 36 -0.083 -15.616 -3.985 1.00 2.23 C ATOM 584 CD LYS A 36 1.225 -16.165 -4.554 1.00 34.10 C ATOM 585 CE LYS A 36 1.056 -17.584 -5.085 1.00 33.20 C ATOM 586 NZ LYS A 36 2.336 -18.146 -5.587 1.00 1.52 N ATOM 0 H LYS A 36 -2.152 -12.634 -4.311 1.00 3.45 H new ATOM 0 HA LYS A 36 -1.522 -14.360 -1.999 1.00 45.02 H new ATOM 0 HB2 LYS A 36 0.402 -13.543 -4.213 1.00 65.11 H new ATOM 0 HB3 LYS A 36 0.900 -14.231 -2.681 1.00 65.11 H new ATOM 0 HG2 LYS A 36 -0.449 -16.284 -3.205 1.00 2.23 H new ATOM 0 HG3 LYS A 36 -0.840 -15.596 -4.769 1.00 2.23 H new ATOM 0 HD2 LYS A 36 1.574 -15.515 -5.356 1.00 34.10 H new ATOM 0 HD3 LYS A 36 1.992 -16.155 -3.779 1.00 34.10 H new ATOM 0 HE2 LYS A 36 0.665 -18.223 -4.293 1.00 33.20 H new ATOM 0 HE3 LYS A 36 0.320 -17.585 -5.889 1.00 33.20 H new ATOM 0 HZ1 LYS A 36 2.177 -19.112 -5.939 1.00 1.52 H new ATOM 0 HZ2 LYS A 36 2.697 -17.551 -6.360 1.00 1.52 H new ATOM 0 HZ3 LYS A 36 3.032 -18.169 -4.814 1.00 1.52 H new ATOM 600 N PRO A 37 -0.475 -12.349 -0.760 1.00 1.31 N ATOM 601 CA PRO A 37 -0.159 -11.125 0.016 1.00 73.42 C ATOM 602 C PRO A 37 0.855 -10.190 -0.676 1.00 31.45 C ATOM 603 O PRO A 37 0.924 -8.996 -0.374 1.00 60.24 O ATOM 604 CB PRO A 37 0.430 -11.687 1.316 1.00 32.22 C ATOM 605 CG PRO A 37 -0.208 -13.025 1.465 1.00 44.34 C ATOM 606 CD PRO A 37 -0.348 -13.568 0.068 1.00 2.01 C ATOM 0 HA PRO A 37 -1.042 -10.500 0.148 1.00 73.42 H new ATOM 0 HB2 PRO A 37 1.515 -11.769 1.257 1.00 32.22 H new ATOM 0 HB3 PRO A 37 0.204 -11.042 2.166 1.00 32.22 H new ATOM 0 HG2 PRO A 37 0.404 -13.684 2.082 1.00 44.34 H new ATOM 0 HG3 PRO A 37 -1.180 -12.943 1.952 1.00 44.34 H new ATOM 0 HD2 PRO A 37 0.519 -14.162 -0.221 1.00 2.01 H new ATOM 0 HD3 PRO A 37 -1.222 -14.212 -0.028 1.00 2.01 H new ATOM 614 N ASP A 38 1.648 -10.741 -1.594 1.00 1.02 N ATOM 615 CA ASP A 38 2.634 -9.964 -2.355 1.00 3.44 C ATOM 616 C ASP A 38 1.996 -9.281 -3.585 1.00 11.45 C ATOM 617 O ASP A 38 2.695 -8.742 -4.448 1.00 5.42 O ATOM 618 CB ASP A 38 3.782 -10.884 -2.784 1.00 12.13 C ATOM 619 CG ASP A 38 4.449 -11.545 -1.592 1.00 40.20 C ATOM 620 OD1 ASP A 38 3.882 -12.522 -1.060 1.00 24.24 O ATOM 621 OD2 ASP A 38 5.531 -11.080 -1.166 1.00 12.20 O ATOM 0 H ASP A 38 1.628 -11.733 -1.833 1.00 1.02 H new ATOM 0 HA ASP A 38 3.020 -9.172 -1.713 1.00 3.44 H new ATOM 0 HB2 ASP A 38 3.401 -11.651 -3.459 1.00 12.13 H new ATOM 0 HB3 ASP A 38 4.521 -10.308 -3.341 1.00 12.13 H new ATOM 626 N SER A 39 0.664 -9.296 -3.654 1.00 32.15 N ATOM 627 CA SER A 39 -0.067 -8.644 -4.750 1.00 2.40 C ATOM 628 C SER A 39 -0.202 -7.138 -4.504 1.00 14.43 C ATOM 629 O SER A 39 -1.053 -6.692 -3.727 1.00 55.42 O ATOM 630 CB SER A 39 -1.462 -9.267 -4.935 1.00 20.34 C ATOM 631 OG SER A 39 -1.377 -10.646 -5.277 1.00 52.41 O ATOM 0 H SER A 39 0.066 -9.752 -2.965 1.00 32.15 H new ATOM 0 HA SER A 39 0.510 -8.800 -5.662 1.00 2.40 H new ATOM 0 HB2 SER A 39 -2.037 -9.154 -4.016 1.00 20.34 H new ATOM 0 HB3 SER A 39 -2.001 -8.730 -5.716 1.00 20.34 H new ATOM 0 HG SER A 39 -1.056 -11.156 -4.504 1.00 52.41 H new ATOM 637 N LEU A 40 0.652 -6.357 -5.160 1.00 44.41 N ATOM 638 CA LEU A 40 0.645 -4.901 -5.019 1.00 34.31 C ATOM 639 C LEU A 40 -0.338 -4.248 -6.003 1.00 1.43 C ATOM 640 O LEU A 40 -0.172 -4.343 -7.220 1.00 54.13 O ATOM 641 CB LEU A 40 2.062 -4.350 -5.240 1.00 21.43 C ATOM 642 CG LEU A 40 2.190 -2.816 -5.213 1.00 73.43 C ATOM 643 CD1 LEU A 40 1.712 -2.248 -3.878 1.00 52.22 C ATOM 644 CD2 LEU A 40 3.628 -2.391 -5.501 1.00 24.01 C ATOM 0 H LEU A 40 1.364 -6.710 -5.800 1.00 44.41 H new ATOM 0 HA LEU A 40 0.315 -4.658 -4.009 1.00 34.31 H new ATOM 0 HB2 LEU A 40 2.718 -4.765 -4.474 1.00 21.43 H new ATOM 0 HB3 LEU A 40 2.427 -4.710 -6.202 1.00 21.43 H new ATOM 0 HG LEU A 40 1.550 -2.410 -5.996 1.00 73.43 H new ATOM 0 HD11 LEU A 40 1.814 -1.163 -3.887 1.00 52.22 H new ATOM 0 HD12 LEU A 40 0.666 -2.513 -3.723 1.00 52.22 H new ATOM 0 HD13 LEU A 40 2.315 -2.662 -3.070 1.00 52.22 H new ATOM 0 HD21 LEU A 40 3.698 -1.303 -5.477 1.00 24.01 H new ATOM 0 HD22 LEU A 40 4.291 -2.813 -4.746 1.00 24.01 H new ATOM 0 HD23 LEU A 40 3.924 -2.752 -6.486 1.00 24.01 H new ATOM 656 N ILE A 41 -1.365 -3.589 -5.471 1.00 40.20 N ATOM 657 CA ILE A 41 -2.334 -2.869 -6.301 1.00 30.24 C ATOM 658 C ILE A 41 -1.746 -1.535 -6.797 1.00 15.32 C ATOM 659 O ILE A 41 -1.695 -1.280 -8.001 1.00 70.54 O ATOM 660 CB ILE A 41 -3.651 -2.594 -5.529 1.00 12.34 C ATOM 661 CG1 ILE A 41 -4.250 -3.907 -4.988 1.00 33.13 C ATOM 662 CG2 ILE A 41 -4.659 -1.862 -6.419 1.00 41.31 C ATOM 663 CD1 ILE A 41 -4.583 -4.928 -6.062 1.00 74.54 C ATOM 0 H ILE A 41 -1.550 -3.537 -4.469 1.00 40.20 H new ATOM 0 HA ILE A 41 -2.558 -3.506 -7.157 1.00 30.24 H new ATOM 0 HB ILE A 41 -3.420 -1.951 -4.680 1.00 12.34 H new ATOM 0 HG12 ILE A 41 -3.546 -4.352 -4.285 1.00 33.13 H new ATOM 0 HG13 ILE A 41 -5.156 -3.676 -4.428 1.00 33.13 H new ATOM 0 HG21 ILE A 41 -5.575 -1.679 -5.857 1.00 41.31 H new ATOM 0 HG22 ILE A 41 -4.236 -0.911 -6.742 1.00 41.31 H new ATOM 0 HG23 ILE A 41 -4.885 -2.474 -7.292 1.00 41.31 H new ATOM 0 HD11 ILE A 41 -4.999 -5.822 -5.598 1.00 74.54 H new ATOM 0 HD12 ILE A 41 -5.312 -4.505 -6.753 1.00 74.54 H new ATOM 0 HD13 ILE A 41 -3.677 -5.191 -6.607 1.00 74.54 H new ATOM 675 N SER A 42 -1.278 -0.702 -5.856 1.00 73.32 N ATOM 676 CA SER A 42 -0.666 0.603 -6.181 1.00 4.22 C ATOM 677 C SER A 42 0.088 1.184 -4.976 1.00 72.45 C ATOM 678 O SER A 42 -0.234 0.880 -3.825 1.00 23.43 O ATOM 679 CB SER A 42 -1.734 1.617 -6.637 1.00 40.42 C ATOM 680 OG SER A 42 -2.304 1.260 -7.887 1.00 3.41 O ATOM 0 H SER A 42 -1.310 -0.907 -4.857 1.00 73.32 H new ATOM 0 HA SER A 42 0.040 0.428 -6.993 1.00 4.22 H new ATOM 0 HB2 SER A 42 -2.520 1.679 -5.884 1.00 40.42 H new ATOM 0 HB3 SER A 42 -1.285 2.608 -6.712 1.00 40.42 H new ATOM 0 HG SER A 42 -1.846 0.470 -8.242 1.00 3.41 H new ATOM 686 N GLU A 43 1.087 2.027 -5.249 1.00 0.04 N ATOM 687 CA GLU A 43 1.843 2.717 -4.191 1.00 45.23 C ATOM 688 C GLU A 43 1.361 4.165 -4.009 1.00 72.31 C ATOM 689 O GLU A 43 0.888 4.802 -4.955 1.00 44.01 O ATOM 690 CB GLU A 43 3.345 2.723 -4.514 1.00 1.21 C ATOM 691 CG GLU A 43 3.984 1.340 -4.538 1.00 61.13 C ATOM 692 CD GLU A 43 5.458 1.386 -4.913 1.00 30.51 C ATOM 693 OE1 GLU A 43 5.766 1.589 -6.105 1.00 32.23 O ATOM 694 OE2 GLU A 43 6.318 1.220 -4.019 1.00 30.44 O ATOM 0 H GLU A 43 1.395 2.251 -6.195 1.00 0.04 H new ATOM 0 HA GLU A 43 1.671 2.171 -3.264 1.00 45.23 H new ATOM 0 HB2 GLU A 43 3.495 3.197 -5.484 1.00 1.21 H new ATOM 0 HB3 GLU A 43 3.861 3.337 -3.776 1.00 1.21 H new ATOM 0 HG2 GLU A 43 3.876 0.876 -3.557 1.00 61.13 H new ATOM 0 HG3 GLU A 43 3.451 0.709 -5.249 1.00 61.13 H new ATOM 701 N HIS A 44 1.476 4.680 -2.784 1.00 65.53 N ATOM 702 CA HIS A 44 1.118 6.072 -2.476 1.00 12.24 C ATOM 703 C HIS A 44 2.023 6.649 -1.369 1.00 31.24 C ATOM 704 O HIS A 44 2.376 5.947 -0.423 1.00 51.03 O ATOM 705 CB HIS A 44 -0.351 6.168 -2.034 1.00 11.15 C ATOM 706 CG HIS A 44 -1.346 5.968 -3.142 1.00 22.51 C ATOM 707 ND1 HIS A 44 -1.657 6.954 -4.057 1.00 2.14 N ATOM 708 CD2 HIS A 44 -2.126 4.907 -3.461 1.00 63.24 C ATOM 709 CE1 HIS A 44 -2.576 6.508 -4.886 1.00 54.32 C ATOM 710 NE2 HIS A 44 -2.881 5.271 -4.550 1.00 20.11 N ATOM 0 H HIS A 44 1.817 4.152 -1.981 1.00 65.53 H new ATOM 0 HA HIS A 44 1.261 6.655 -3.386 1.00 12.24 H new ATOM 0 HB2 HIS A 44 -0.534 5.424 -1.259 1.00 11.15 H new ATOM 0 HB3 HIS A 44 -0.519 7.146 -1.583 1.00 11.15 H new ATOM 0 HD1 HIS A 44 -1.239 7.884 -4.086 1.00 2.14 H new ATOM 0 HD2 HIS A 44 -2.150 3.954 -2.954 1.00 63.24 H new ATOM 0 HE1 HIS A 44 -3.008 7.063 -5.705 1.00 54.32 H new ATOM 719 N PRO A 45 2.408 7.939 -1.468 1.00 55.31 N ATOM 720 CA PRO A 45 3.230 8.597 -0.437 1.00 20.41 C ATOM 721 C PRO A 45 2.442 8.938 0.843 1.00 43.11 C ATOM 722 O PRO A 45 3.023 9.052 1.922 1.00 63.35 O ATOM 723 CB PRO A 45 3.706 9.876 -1.139 1.00 72.20 C ATOM 724 CG PRO A 45 2.628 10.185 -2.123 1.00 2.22 C ATOM 725 CD PRO A 45 2.093 8.851 -2.590 1.00 3.54 C ATOM 0 HA PRO A 45 4.036 7.951 -0.090 1.00 20.41 H new ATOM 0 HB2 PRO A 45 3.841 10.692 -0.429 1.00 72.20 H new ATOM 0 HB3 PRO A 45 4.664 9.723 -1.635 1.00 72.20 H new ATOM 0 HG2 PRO A 45 1.840 10.782 -1.663 1.00 2.22 H new ATOM 0 HG3 PRO A 45 3.019 10.763 -2.960 1.00 2.22 H new ATOM 0 HD2 PRO A 45 1.021 8.894 -2.783 1.00 3.54 H new ATOM 0 HD3 PRO A 45 2.571 8.529 -3.515 1.00 3.54 H new ATOM 733 N THR A 46 1.119 9.103 0.722 1.00 32.23 N ATOM 734 CA THR A 46 0.270 9.446 1.879 1.00 23.41 C ATOM 735 C THR A 46 -0.720 8.321 2.211 1.00 33.21 C ATOM 736 O THR A 46 -1.149 7.568 1.333 1.00 72.12 O ATOM 737 CB THR A 46 -0.533 10.746 1.638 1.00 25.54 C ATOM 738 OG1 THR A 46 -1.542 10.531 0.639 1.00 75.41 O ATOM 739 CG2 THR A 46 0.387 11.882 1.202 1.00 1.43 C ATOM 0 H THR A 46 0.612 9.006 -0.158 1.00 32.23 H new ATOM 0 HA THR A 46 0.952 9.591 2.717 1.00 23.41 H new ATOM 0 HB THR A 46 -1.010 11.025 2.577 1.00 25.54 H new ATOM 0 HG1 THR A 46 -1.121 10.475 -0.244 1.00 75.41 H new ATOM 0 HG21 THR A 46 -0.202 12.785 1.039 1.00 1.43 H new ATOM 0 HG22 THR A 46 1.129 12.068 1.979 1.00 1.43 H new ATOM 0 HG23 THR A 46 0.892 11.606 0.276 1.00 1.43 H new ATOM 747 N ALA A 47 -1.086 8.222 3.486 1.00 54.03 N ATOM 748 CA ALA A 47 -2.018 7.195 3.957 1.00 73.21 C ATOM 749 C ALA A 47 -3.418 7.356 3.349 1.00 32.23 C ATOM 750 O ALA A 47 -4.030 6.377 2.927 1.00 44.22 O ATOM 751 CB ALA A 47 -2.099 7.226 5.475 1.00 31.54 C ATOM 0 H ALA A 47 -0.749 8.846 4.219 1.00 54.03 H new ATOM 0 HA ALA A 47 -1.633 6.229 3.629 1.00 73.21 H new ATOM 0 HB1 ALA A 47 -2.794 6.460 5.818 1.00 31.54 H new ATOM 0 HB2 ALA A 47 -1.112 7.035 5.896 1.00 31.54 H new ATOM 0 HB3 ALA A 47 -2.449 8.205 5.801 1.00 31.54 H new ATOM 757 N GLN A 48 -3.922 8.589 3.308 1.00 22.04 N ATOM 758 CA GLN A 48 -5.260 8.862 2.767 1.00 21.31 C ATOM 759 C GLN A 48 -5.429 8.290 1.350 1.00 22.24 C ATOM 760 O GLN A 48 -6.469 7.714 1.028 1.00 30.51 O ATOM 761 CB GLN A 48 -5.540 10.370 2.764 1.00 41.31 C ATOM 762 CG GLN A 48 -6.933 10.746 2.256 1.00 40.33 C ATOM 763 CD GLN A 48 -8.054 10.064 3.030 1.00 4.43 C ATOM 764 OE1 GLN A 48 -8.528 10.568 4.045 1.00 13.45 O ATOM 765 NE2 GLN A 48 -8.496 8.917 2.553 1.00 70.52 N ATOM 0 H GLN A 48 -3.427 9.416 3.642 1.00 22.04 H new ATOM 0 HA GLN A 48 -5.982 8.366 3.415 1.00 21.31 H new ATOM 0 HB2 GLN A 48 -5.419 10.753 3.777 1.00 41.31 H new ATOM 0 HB3 GLN A 48 -4.793 10.866 2.144 1.00 41.31 H new ATOM 0 HG2 GLN A 48 -7.058 11.827 2.323 1.00 40.33 H new ATOM 0 HG3 GLN A 48 -7.013 10.480 1.202 1.00 40.33 H new ATOM 0 HE21 GLN A 48 -8.083 8.523 1.708 1.00 70.52 H new ATOM 0 HE22 GLN A 48 -9.251 8.424 3.029 1.00 70.52 H new ATOM 774 N GLU A 49 -4.409 8.453 0.512 1.00 61.31 N ATOM 775 CA GLU A 49 -4.426 7.875 -0.836 1.00 32.14 C ATOM 776 C GLU A 49 -4.524 6.340 -0.786 1.00 1.10 C ATOM 777 O GLU A 49 -5.267 5.730 -1.551 1.00 51.24 O ATOM 778 CB GLU A 49 -3.168 8.277 -1.608 1.00 21.34 C ATOM 779 CG GLU A 49 -3.064 9.758 -1.943 1.00 73.31 C ATOM 780 CD GLU A 49 -1.798 10.066 -2.726 1.00 52.41 C ATOM 781 OE1 GLU A 49 -1.830 9.997 -3.975 1.00 2.20 O ATOM 782 OE2 GLU A 49 -0.762 10.344 -2.096 1.00 63.13 O ATOM 0 H GLU A 49 -3.563 8.977 0.737 1.00 61.31 H new ATOM 0 HA GLU A 49 -5.307 8.264 -1.347 1.00 32.14 H new ATOM 0 HB2 GLU A 49 -2.294 7.990 -1.023 1.00 21.34 H new ATOM 0 HB3 GLU A 49 -3.132 7.707 -2.536 1.00 21.34 H new ATOM 0 HG2 GLU A 49 -3.935 10.063 -2.523 1.00 73.31 H new ATOM 0 HG3 GLU A 49 -3.074 10.342 -1.022 1.00 73.31 H new ATOM 789 N ALA A 50 -3.759 5.726 0.115 1.00 45.34 N ATOM 790 CA ALA A 50 -3.785 4.270 0.287 1.00 74.13 C ATOM 791 C ALA A 50 -5.168 3.785 0.753 1.00 72.24 C ATOM 792 O ALA A 50 -5.692 2.789 0.256 1.00 65.21 O ATOM 793 CB ALA A 50 -2.704 3.845 1.273 1.00 74.11 C ATOM 0 H ALA A 50 -3.113 6.211 0.738 1.00 45.34 H new ATOM 0 HA ALA A 50 -3.585 3.807 -0.680 1.00 74.13 H new ATOM 0 HB1 ALA A 50 -2.729 2.762 1.396 1.00 74.11 H new ATOM 0 HB2 ALA A 50 -1.727 4.145 0.893 1.00 74.11 H new ATOM 0 HB3 ALA A 50 -2.881 4.324 2.236 1.00 74.11 H new ATOM 799 N MET A 51 -5.753 4.504 1.713 1.00 24.42 N ATOM 800 CA MET A 51 -7.109 4.207 2.197 1.00 50.22 C ATOM 801 C MET A 51 -8.146 4.401 1.080 1.00 62.52 C ATOM 802 O MET A 51 -9.116 3.647 0.967 1.00 20.14 O ATOM 803 CB MET A 51 -7.459 5.114 3.383 1.00 62.25 C ATOM 804 CG MET A 51 -6.478 5.025 4.542 1.00 71.14 C ATOM 805 SD MET A 51 -6.899 6.149 5.891 1.00 44.35 S ATOM 806 CE MET A 51 -5.558 5.831 7.038 1.00 4.05 C ATOM 0 H MET A 51 -5.310 5.299 2.174 1.00 24.42 H new ATOM 0 HA MET A 51 -7.131 3.165 2.517 1.00 50.22 H new ATOM 0 HB2 MET A 51 -7.503 6.147 3.037 1.00 62.25 H new ATOM 0 HB3 MET A 51 -8.455 4.856 3.743 1.00 62.25 H new ATOM 0 HG2 MET A 51 -6.457 4.002 4.918 1.00 71.14 H new ATOM 0 HG3 MET A 51 -5.474 5.253 4.183 1.00 71.14 H new ATOM 0 HE1 MET A 51 -5.949 5.799 8.055 1.00 4.05 H new ATOM 0 HE2 MET A 51 -5.093 4.875 6.798 1.00 4.05 H new ATOM 0 HE3 MET A 51 -4.816 6.625 6.959 1.00 4.05 H new ATOM 816 N ASP A 52 -7.932 5.432 0.264 1.00 73.32 N ATOM 817 CA ASP A 52 -8.797 5.723 -0.880 1.00 24.32 C ATOM 818 C ASP A 52 -8.760 4.577 -1.903 1.00 63.25 C ATOM 819 O ASP A 52 -9.804 4.058 -2.314 1.00 73.21 O ATOM 820 CB ASP A 52 -8.359 7.041 -1.530 1.00 52.43 C ATOM 821 CG ASP A 52 -9.215 7.417 -2.724 1.00 73.52 C ATOM 822 OD1 ASP A 52 -10.387 7.797 -2.523 1.00 35.22 O ATOM 823 OD2 ASP A 52 -8.719 7.346 -3.865 1.00 11.23 O ATOM 0 H ASP A 52 -7.158 6.087 0.376 1.00 73.32 H new ATOM 0 HA ASP A 52 -9.824 5.820 -0.529 1.00 24.32 H new ATOM 0 HB2 ASP A 52 -8.405 7.839 -0.789 1.00 52.43 H new ATOM 0 HB3 ASP A 52 -7.319 6.958 -1.845 1.00 52.43 H new ATOM 828 N ALA A 53 -7.551 4.187 -2.302 1.00 41.54 N ATOM 829 CA ALA A 53 -7.358 3.069 -3.228 1.00 44.31 C ATOM 830 C ALA A 53 -7.968 1.772 -2.677 1.00 71.32 C ATOM 831 O ALA A 53 -8.607 1.011 -3.409 1.00 21.22 O ATOM 832 CB ALA A 53 -5.873 2.873 -3.520 1.00 50.12 C ATOM 0 H ALA A 53 -6.685 4.631 -1.997 1.00 41.54 H new ATOM 0 HA ALA A 53 -7.874 3.313 -4.157 1.00 44.31 H new ATOM 0 HB1 ALA A 53 -5.745 2.039 -4.210 1.00 50.12 H new ATOM 0 HB2 ALA A 53 -5.468 3.780 -3.968 1.00 50.12 H new ATOM 0 HB3 ALA A 53 -5.344 2.660 -2.591 1.00 50.12 H new ATOM 838 N LYS A 54 -7.759 1.525 -1.381 1.00 61.02 N ATOM 839 CA LYS A 54 -8.355 0.369 -0.702 1.00 70.03 C ATOM 840 C LYS A 54 -9.883 0.363 -0.861 1.00 73.21 C ATOM 841 O LYS A 54 -10.473 -0.643 -1.254 1.00 21.41 O ATOM 842 CB LYS A 54 -7.979 0.379 0.789 1.00 43.51 C ATOM 843 CG LYS A 54 -8.578 -0.774 1.592 1.00 31.13 C ATOM 844 CD LYS A 54 -8.116 -0.751 3.048 1.00 1.53 C ATOM 845 CE LYS A 54 -8.758 -1.865 3.870 1.00 25.43 C ATOM 846 NZ LYS A 54 -10.239 -1.738 3.928 1.00 45.52 N ATOM 0 H LYS A 54 -7.180 2.111 -0.779 1.00 61.02 H new ATOM 0 HA LYS A 54 -7.961 -0.536 -1.164 1.00 70.03 H new ATOM 0 HB2 LYS A 54 -6.893 0.344 0.879 1.00 43.51 H new ATOM 0 HB3 LYS A 54 -8.305 1.322 1.228 1.00 43.51 H new ATOM 0 HG2 LYS A 54 -9.666 -0.716 1.555 1.00 31.13 H new ATOM 0 HG3 LYS A 54 -8.293 -1.722 1.135 1.00 31.13 H new ATOM 0 HD2 LYS A 54 -7.031 -0.852 3.086 1.00 1.53 H new ATOM 0 HD3 LYS A 54 -8.362 0.214 3.491 1.00 1.53 H new ATOM 0 HE2 LYS A 54 -8.494 -2.831 3.439 1.00 25.43 H new ATOM 0 HE3 LYS A 54 -8.354 -1.847 4.882 1.00 25.43 H new ATOM 0 HZ1 LYS A 54 -10.669 -2.685 3.916 1.00 45.52 H new ATOM 0 HZ2 LYS A 54 -10.511 -1.245 4.802 1.00 45.52 H new ATOM 0 HZ3 LYS A 54 -10.573 -1.195 3.106 1.00 45.52 H new ATOM 860 N LYS A 55 -10.511 1.501 -0.571 1.00 50.41 N ATOM 861 CA LYS A 55 -11.964 1.641 -0.713 1.00 20.04 C ATOM 862 C LYS A 55 -12.428 1.403 -2.158 1.00 63.54 C ATOM 863 O LYS A 55 -13.552 0.966 -2.386 1.00 55.25 O ATOM 864 CB LYS A 55 -12.415 3.028 -0.240 1.00 51.14 C ATOM 865 CG LYS A 55 -12.415 3.187 1.278 1.00 24.52 C ATOM 866 CD LYS A 55 -12.915 4.561 1.713 1.00 3.32 C ATOM 867 CE LYS A 55 -14.276 4.899 1.109 1.00 14.43 C ATOM 868 NZ LYS A 55 -15.297 3.859 1.394 1.00 12.13 N ATOM 0 H LYS A 55 -10.039 2.341 -0.236 1.00 50.41 H new ATOM 0 HA LYS A 55 -12.425 0.877 -0.088 1.00 20.04 H new ATOM 0 HB2 LYS A 55 -11.759 3.782 -0.676 1.00 51.14 H new ATOM 0 HB3 LYS A 55 -13.419 3.222 -0.617 1.00 51.14 H new ATOM 0 HG2 LYS A 55 -13.044 2.416 1.722 1.00 24.52 H new ATOM 0 HG3 LYS A 55 -11.405 3.033 1.658 1.00 24.52 H new ATOM 0 HD2 LYS A 55 -12.984 4.593 2.800 1.00 3.32 H new ATOM 0 HD3 LYS A 55 -12.190 5.320 1.418 1.00 3.32 H new ATOM 0 HE2 LYS A 55 -14.617 5.856 1.503 1.00 14.43 H new ATOM 0 HE3 LYS A 55 -14.172 5.016 0.030 1.00 14.43 H new ATOM 0 HZ1 LYS A 55 -16.233 4.202 1.098 1.00 12.13 H new ATOM 0 HZ2 LYS A 55 -15.064 2.991 0.870 1.00 12.13 H new ATOM 0 HZ3 LYS A 55 -15.309 3.655 2.414 1.00 12.13 H new ATOM 882 N ARG A 56 -11.570 1.694 -3.136 1.00 34.34 N ATOM 883 CA ARG A 56 -11.899 1.426 -4.542 1.00 24.55 C ATOM 884 C ARG A 56 -11.828 -0.080 -4.835 1.00 62.44 C ATOM 885 O ARG A 56 -12.665 -0.623 -5.548 1.00 51.12 O ATOM 886 CB ARG A 56 -10.955 2.176 -5.495 1.00 23.21 C ATOM 887 CG ARG A 56 -10.914 3.685 -5.281 1.00 20.01 C ATOM 888 CD ARG A 56 -10.042 4.370 -6.335 1.00 62.21 C ATOM 889 NE ARG A 56 -9.757 5.765 -6.011 1.00 41.12 N ATOM 890 CZ ARG A 56 -9.490 6.689 -6.897 1.00 4.34 C ATOM 891 NH1 ARG A 56 -9.565 6.441 -8.164 1.00 4.31 N ATOM 892 NH2 ARG A 56 -9.173 7.875 -6.497 1.00 13.31 N ATOM 0 H ARG A 56 -10.651 2.111 -2.987 1.00 34.34 H new ATOM 0 HA ARG A 56 -12.915 1.782 -4.710 1.00 24.55 H new ATOM 0 HB2 ARG A 56 -9.947 1.777 -5.378 1.00 23.21 H new ATOM 0 HB3 ARG A 56 -11.260 1.975 -6.522 1.00 23.21 H new ATOM 0 HG2 ARG A 56 -11.926 4.089 -5.324 1.00 20.01 H new ATOM 0 HG3 ARG A 56 -10.526 3.903 -4.286 1.00 20.01 H new ATOM 0 HD2 ARG A 56 -9.103 3.825 -6.434 1.00 62.21 H new ATOM 0 HD3 ARG A 56 -10.542 4.321 -7.302 1.00 62.21 H new ATOM 0 HE ARG A 56 -9.767 6.037 -5.028 1.00 41.12 H new ATOM 0 HH11 ARG A 56 -9.836 5.512 -8.487 1.00 4.31 H new ATOM 0 HH12 ARG A 56 -9.353 7.174 -8.841 1.00 4.31 H new ATOM 0 HH21 ARG A 56 -9.133 8.083 -5.499 1.00 13.31 H new ATOM 0 HH22 ARG A 56 -8.963 8.604 -7.179 1.00 13.31 H new ATOM 906 N TYR A 57 -10.818 -0.744 -4.277 1.00 61.30 N ATOM 907 CA TYR A 57 -10.678 -2.200 -4.413 1.00 1.32 C ATOM 908 C TYR A 57 -11.863 -2.920 -3.748 1.00 45.12 C ATOM 909 O TYR A 57 -12.307 -3.979 -4.201 1.00 22.31 O ATOM 910 CB TYR A 57 -9.344 -2.651 -3.791 1.00 13.22 C ATOM 911 CG TYR A 57 -9.047 -4.133 -3.946 1.00 73.33 C ATOM 912 CD1 TYR A 57 -8.692 -4.665 -5.183 1.00 11.42 C ATOM 913 CD2 TYR A 57 -9.112 -5.001 -2.857 1.00 52.23 C ATOM 914 CE1 TYR A 57 -8.421 -6.011 -5.331 1.00 34.02 C ATOM 915 CE2 TYR A 57 -8.837 -6.348 -3.001 1.00 21.02 C ATOM 916 CZ TYR A 57 -8.492 -6.847 -4.238 1.00 40.10 C ATOM 917 OH TYR A 57 -8.236 -8.194 -4.386 1.00 3.30 O ATOM 0 H TYR A 57 -10.083 -0.301 -3.726 1.00 61.30 H new ATOM 0 HA TYR A 57 -10.679 -2.462 -5.471 1.00 1.32 H new ATOM 0 HB2 TYR A 57 -8.534 -2.081 -4.246 1.00 13.22 H new ATOM 0 HB3 TYR A 57 -9.350 -2.403 -2.730 1.00 13.22 H new ATOM 0 HD1 TYR A 57 -8.627 -4.013 -6.042 1.00 11.42 H new ATOM 0 HD2 TYR A 57 -9.382 -4.615 -1.885 1.00 52.23 H new ATOM 0 HE1 TYR A 57 -8.154 -6.407 -6.300 1.00 34.02 H new ATOM 0 HE2 TYR A 57 -8.892 -7.007 -2.147 1.00 21.02 H new ATOM 0 HH TYR A 57 -8.328 -8.642 -3.519 1.00 3.30 H new ATOM 927 N GLU A 58 -12.371 -2.329 -2.666 1.00 3.00 N ATOM 928 CA GLU A 58 -13.554 -2.848 -1.970 1.00 74.12 C ATOM 929 C GLU A 58 -14.858 -2.437 -2.674 1.00 53.40 C ATOM 930 O GLU A 58 -15.833 -3.192 -2.688 1.00 44.15 O ATOM 931 CB GLU A 58 -13.582 -2.336 -0.525 1.00 61.52 C ATOM 932 CG GLU A 58 -12.364 -2.733 0.299 1.00 53.31 C ATOM 933 CD GLU A 58 -12.459 -2.269 1.743 1.00 54.10 C ATOM 934 OE1 GLU A 58 -12.121 -1.100 2.029 1.00 43.31 O ATOM 935 OE2 GLU A 58 -12.873 -3.074 2.606 1.00 44.43 O ATOM 0 H GLU A 58 -11.980 -1.484 -2.249 1.00 3.00 H new ATOM 0 HA GLU A 58 -13.486 -3.936 -1.982 1.00 74.12 H new ATOM 0 HB2 GLU A 58 -13.660 -1.249 -0.538 1.00 61.52 H new ATOM 0 HB3 GLU A 58 -14.479 -2.714 -0.034 1.00 61.52 H new ATOM 0 HG2 GLU A 58 -12.252 -3.817 0.276 1.00 53.31 H new ATOM 0 HG3 GLU A 58 -11.468 -2.310 -0.156 1.00 53.31 H new ATOM 942 N ASP A 59 -14.868 -1.239 -3.256 1.00 21.23 N ATOM 943 CA ASP A 59 -16.069 -0.680 -3.890 1.00 62.21 C ATOM 944 C ASP A 59 -15.748 -0.112 -5.289 1.00 5.14 C ATOM 945 O ASP A 59 -15.639 1.104 -5.471 1.00 65.32 O ATOM 946 CB ASP A 59 -16.657 0.416 -2.987 1.00 32.43 C ATOM 947 CG ASP A 59 -18.004 0.923 -3.473 1.00 61.50 C ATOM 948 OD1 ASP A 59 -18.868 0.089 -3.822 1.00 23.10 O ATOM 949 OD2 ASP A 59 -18.207 2.158 -3.498 1.00 64.43 O ATOM 0 H ASP A 59 -14.052 -0.629 -3.303 1.00 21.23 H new ATOM 0 HA ASP A 59 -16.801 -1.477 -4.019 1.00 62.21 H new ATOM 0 HB2 ASP A 59 -16.765 0.027 -1.975 1.00 32.43 H new ATOM 0 HB3 ASP A 59 -15.958 1.250 -2.935 1.00 32.43 H new