USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=13 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 -116:sc= 0.0563 USER MOD Single : A 15 THR OG1 : rot 36:sc= 0.448 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 1.2 (180deg=1.2) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= -0.0487 (180deg=-0.233) USER MOD Single : A 23 GLN : amide:sc= -0.0505 X(o=-0.05,f=-0.077) USER MOD Single : A 24 THR OG1 : rot -170:sc= -0.0161 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= 0.706 K(o=0.71,f=-9.2!) 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 -78:sc= 1.02 USER MOD Single : A 42 SER OG : rot -8:sc= 0.949 USER MOD Single : A 44 HIS : no HE2:sc= -0.0166 K(o=-0.017,f=-1.6) USER MOD Single : A 46 THR OG1 : rot 180:sc= -1.61! USER MOD Single : A 48 GLN : amide:sc= 0.416 X(o=0.42,f=-0.01) USER MOD Single : A 51 MET CE :methyl -151:sc= -0.134 (180deg=-1.04) USER MOD Single : A 54 LYS NZ :NH3+ 158:sc= 1.97 (180deg=1.7) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 TYR OH : rot 48:sc= 0.543 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -11.222 -7.808 1.166 1.00 63.44 N ATOM 158 CA GLU A 10 -10.724 -6.567 1.771 1.00 25.43 C ATOM 159 C GLU A 10 -9.223 -6.385 1.484 1.00 65.11 C ATOM 160 O GLU A 10 -8.541 -7.322 1.058 1.00 62.51 O ATOM 161 CB GLU A 10 -10.974 -6.551 3.288 1.00 32.22 C ATOM 162 CG GLU A 10 -10.132 -7.555 4.075 1.00 55.13 C ATOM 163 CD GLU A 10 -10.303 -7.409 5.581 1.00 64.51 C ATOM 164 OE1 GLU A 10 -9.826 -6.397 6.142 1.00 71.43 O ATOM 165 OE2 GLU A 10 -10.919 -8.299 6.208 1.00 55.13 O ATOM 0 HA GLU A 10 -11.271 -5.738 1.322 1.00 25.43 H new ATOM 0 HB2 GLU A 10 -10.772 -5.549 3.667 1.00 32.22 H new ATOM 0 HB3 GLU A 10 -12.029 -6.755 3.473 1.00 32.22 H new ATOM 0 HG2 GLU A 10 -10.408 -8.567 3.778 1.00 55.13 H new ATOM 0 HG3 GLU A 10 -9.081 -7.423 3.818 1.00 55.13 H new ATOM 172 N ALA A 11 -8.714 -5.174 1.713 1.00 21.35 N ATOM 173 CA ALA A 11 -7.290 -4.867 1.496 1.00 11.34 C ATOM 174 C ALA A 11 -6.635 -4.301 2.766 1.00 23.24 C ATOM 175 O ALA A 11 -7.315 -4.011 3.750 1.00 70.32 O ATOM 176 CB ALA A 11 -7.141 -3.885 0.340 1.00 61.30 C ATOM 0 H ALA A 11 -9.264 -4.384 2.050 1.00 21.35 H new ATOM 0 HA ALA A 11 -6.778 -5.797 1.247 1.00 11.34 H new ATOM 0 HB1 ALA A 11 -6.085 -3.663 0.185 1.00 61.30 H new ATOM 0 HB2 ALA A 11 -7.556 -4.325 -0.567 1.00 61.30 H new ATOM 0 HB3 ALA A 11 -7.675 -2.964 0.574 1.00 61.30 H new ATOM 182 N TYR A 12 -5.314 -4.141 2.746 1.00 25.05 N ATOM 183 CA TYR A 12 -4.589 -3.584 3.897 1.00 64.42 C ATOM 184 C TYR A 12 -3.359 -2.767 3.461 1.00 43.23 C ATOM 185 O TYR A 12 -2.831 -2.947 2.361 1.00 34.04 O ATOM 186 CB TYR A 12 -4.175 -4.708 4.864 1.00 15.33 C ATOM 187 CG TYR A 12 -3.415 -5.847 4.206 1.00 60.25 C ATOM 188 CD1 TYR A 12 -2.034 -5.793 4.046 1.00 32.34 C ATOM 189 CD2 TYR A 12 -4.084 -6.975 3.740 1.00 71.31 C ATOM 190 CE1 TYR A 12 -1.344 -6.828 3.448 1.00 2.14 C ATOM 191 CE2 TYR A 12 -3.399 -8.014 3.140 1.00 31.35 C ATOM 192 CZ TYR A 12 -2.031 -7.936 2.993 1.00 21.42 C ATOM 193 OH TYR A 12 -1.346 -8.968 2.389 1.00 2.43 O ATOM 0 H TYR A 12 -4.722 -4.386 1.952 1.00 25.05 H new ATOM 0 HA TYR A 12 -5.266 -2.903 4.413 1.00 64.42 H new ATOM 0 HB2 TYR A 12 -3.557 -4.283 5.655 1.00 15.33 H new ATOM 0 HB3 TYR A 12 -5.069 -5.110 5.340 1.00 15.33 H new ATOM 0 HD1 TYR A 12 -1.493 -4.926 4.396 1.00 32.34 H new ATOM 0 HD2 TYR A 12 -5.157 -7.039 3.849 1.00 71.31 H new ATOM 0 HE1 TYR A 12 -0.271 -6.772 3.336 1.00 2.14 H new ATOM 0 HE2 TYR A 12 -3.933 -8.884 2.788 1.00 31.35 H new ATOM 0 HH TYR A 12 -1.636 -9.051 1.456 1.00 2.43 H new ATOM 203 N ILE A 13 -2.915 -1.864 4.336 1.00 45.51 N ATOM 204 CA ILE A 13 -1.779 -0.977 4.044 1.00 30.20 C ATOM 205 C ILE A 13 -0.476 -1.478 4.701 1.00 51.53 C ATOM 206 O ILE A 13 -0.471 -1.907 5.856 1.00 2.53 O ATOM 207 CB ILE A 13 -2.069 0.468 4.533 1.00 2.25 C ATOM 208 CG1 ILE A 13 -3.396 0.978 3.940 1.00 74.15 C ATOM 209 CG2 ILE A 13 -0.918 1.407 4.166 1.00 53.21 C ATOM 210 CD1 ILE A 13 -3.813 2.344 4.447 1.00 52.43 C ATOM 0 H ILE A 13 -3.325 -1.724 5.259 1.00 45.51 H new ATOM 0 HA ILE A 13 -1.647 -0.980 2.962 1.00 30.20 H new ATOM 0 HB ILE A 13 -2.159 0.452 5.619 1.00 2.25 H new ATOM 0 HG12 ILE A 13 -3.306 1.017 2.854 1.00 74.15 H new ATOM 0 HG13 ILE A 13 -4.184 0.261 4.169 1.00 74.15 H new ATOM 0 HG21 ILE A 13 -1.143 2.414 4.518 1.00 53.21 H new ATOM 0 HG22 ILE A 13 0.002 1.056 4.634 1.00 53.21 H new ATOM 0 HG23 ILE A 13 -0.791 1.421 3.083 1.00 53.21 H new ATOM 0 HD11 ILE A 13 -4.756 2.632 3.983 1.00 52.43 H new ATOM 0 HD12 ILE A 13 -3.937 2.308 5.529 1.00 52.43 H new ATOM 0 HD13 ILE A 13 -3.046 3.076 4.194 1.00 52.43 H new ATOM 222 N VAL A 14 0.623 -1.418 3.948 1.00 32.24 N ATOM 223 CA VAL A 14 1.952 -1.801 4.445 1.00 52.32 C ATOM 224 C VAL A 14 2.902 -0.592 4.434 1.00 3.32 C ATOM 225 O VAL A 14 3.051 0.077 3.413 1.00 15.23 O ATOM 226 CB VAL A 14 2.563 -2.941 3.583 1.00 12.02 C ATOM 227 CG1 VAL A 14 3.933 -3.365 4.116 1.00 23.22 C ATOM 228 CG2 VAL A 14 1.610 -4.136 3.513 1.00 64.24 C ATOM 0 H VAL A 14 0.621 -1.104 2.978 1.00 32.24 H new ATOM 0 HA VAL A 14 1.831 -2.157 5.468 1.00 52.32 H new ATOM 0 HB VAL A 14 2.705 -2.558 2.572 1.00 12.02 H new ATOM 0 HG11 VAL A 14 4.335 -4.164 3.492 1.00 23.22 H new ATOM 0 HG12 VAL A 14 4.611 -2.512 4.095 1.00 23.22 H new ATOM 0 HG13 VAL A 14 3.830 -3.722 5.141 1.00 23.22 H new ATOM 0 HG21 VAL A 14 2.057 -4.923 2.905 1.00 64.24 H new ATOM 0 HG22 VAL A 14 1.427 -4.515 4.519 1.00 64.24 H new ATOM 0 HG23 VAL A 14 0.667 -3.823 3.065 1.00 64.24 H new ATOM 238 N THR A 15 3.541 -0.310 5.567 1.00 72.33 N ATOM 239 CA THR A 15 4.450 0.842 5.680 1.00 62.04 C ATOM 240 C THR A 15 5.915 0.442 5.434 1.00 73.51 C ATOM 241 O THR A 15 6.506 -0.311 6.209 1.00 51.32 O ATOM 242 CB THR A 15 4.339 1.520 7.068 1.00 13.42 C ATOM 243 OG1 THR A 15 4.608 0.571 8.113 1.00 25.44 O ATOM 244 CG2 THR A 15 2.951 2.118 7.273 1.00 51.23 C ATOM 0 H THR A 15 3.450 -0.859 6.422 1.00 72.33 H new ATOM 0 HA THR A 15 4.143 1.549 4.909 1.00 62.04 H new ATOM 0 HB THR A 15 5.077 2.321 7.107 1.00 13.42 H new ATOM 0 HG1 THR A 15 5.301 -0.055 7.816 1.00 25.44 H new ATOM 0 HG21 THR A 15 2.899 2.588 8.255 1.00 51.23 H new ATOM 0 HG22 THR A 15 2.759 2.865 6.503 1.00 51.23 H new ATOM 0 HG23 THR A 15 2.202 1.329 7.208 1.00 51.23 H new ATOM 252 N ILE A 16 6.497 0.958 4.348 1.00 14.23 N ATOM 253 CA ILE A 16 7.898 0.672 3.994 1.00 3.54 C ATOM 254 C ILE A 16 8.725 1.963 3.907 1.00 30.00 C ATOM 255 O ILE A 16 8.184 3.070 3.969 1.00 22.14 O ATOM 256 CB ILE A 16 8.010 -0.071 2.635 1.00 3.30 C ATOM 257 CG1 ILE A 16 7.592 0.852 1.475 1.00 51.12 C ATOM 258 CG2 ILE A 16 7.156 -1.340 2.644 1.00 34.44 C ATOM 259 CD1 ILE A 16 7.867 0.273 0.104 1.00 14.33 C ATOM 0 H ILE A 16 6.021 1.579 3.694 1.00 14.23 H new ATOM 0 HA ILE A 16 8.288 0.034 4.787 1.00 3.54 H new ATOM 0 HB ILE A 16 9.051 -0.357 2.487 1.00 3.30 H new ATOM 0 HG12 ILE A 16 6.527 1.068 1.561 1.00 51.12 H new ATOM 0 HG13 ILE A 16 8.119 1.801 1.571 1.00 51.12 H new ATOM 0 HG21 ILE A 16 7.247 -1.847 1.683 1.00 34.44 H new ATOM 0 HG22 ILE A 16 7.498 -2.003 3.438 1.00 34.44 H new ATOM 0 HG23 ILE A 16 6.113 -1.075 2.817 1.00 34.44 H new ATOM 0 HD11 ILE A 16 7.546 0.980 -0.661 1.00 14.33 H new ATOM 0 HD12 ILE A 16 8.935 0.083 -0.003 1.00 14.33 H new ATOM 0 HD13 ILE A 16 7.318 -0.662 -0.013 1.00 14.33 H new ATOM 271 N GLU A 17 10.041 1.819 3.752 1.00 41.35 N ATOM 272 CA GLU A 17 10.937 2.969 3.608 1.00 61.15 C ATOM 273 C GLU A 17 11.845 2.811 2.378 1.00 32.33 C ATOM 274 O GLU A 17 12.200 1.696 1.994 1.00 3.51 O ATOM 275 CB GLU A 17 11.800 3.143 4.867 1.00 51.23 C ATOM 276 CG GLU A 17 11.021 3.103 6.184 1.00 1.44 C ATOM 277 CD GLU A 17 11.012 1.725 6.831 1.00 33.43 C ATOM 278 OE1 GLU A 17 11.970 1.408 7.571 1.00 10.33 O ATOM 279 OE2 GLU A 17 10.055 0.953 6.613 1.00 12.24 O ATOM 0 H GLU A 17 10.512 0.915 3.723 1.00 41.35 H new ATOM 0 HA GLU A 17 10.318 3.856 3.473 1.00 61.15 H new ATOM 0 HB2 GLU A 17 12.557 2.359 4.884 1.00 51.23 H new ATOM 0 HB3 GLU A 17 12.328 4.094 4.801 1.00 51.23 H new ATOM 0 HG2 GLU A 17 11.457 3.821 6.879 1.00 1.44 H new ATOM 0 HG3 GLU A 17 9.994 3.419 6.001 1.00 1.44 H new ATOM 286 N LYS A 18 12.213 3.934 1.758 1.00 51.23 N ATOM 287 CA LYS A 18 13.111 3.927 0.589 1.00 45.13 C ATOM 288 C LYS A 18 14.210 4.998 0.717 1.00 34.02 C ATOM 289 O LYS A 18 14.133 5.882 1.569 1.00 1.44 O ATOM 290 CB LYS A 18 12.309 4.156 -0.705 1.00 70.43 C ATOM 291 CG LYS A 18 11.206 3.129 -0.940 1.00 70.24 C ATOM 292 CD LYS A 18 10.470 3.372 -2.254 1.00 42.40 C ATOM 293 CE LYS A 18 9.294 2.420 -2.425 1.00 70.35 C ATOM 294 NZ LYS A 18 8.600 2.610 -3.727 1.00 44.40 N ATOM 0 H LYS A 18 11.905 4.864 2.042 1.00 51.23 H new ATOM 0 HA LYS A 18 13.591 2.949 0.548 1.00 45.13 H new ATOM 0 HB2 LYS A 18 11.865 5.151 -0.674 1.00 70.43 H new ATOM 0 HB3 LYS A 18 12.994 4.139 -1.553 1.00 70.43 H new ATOM 0 HG2 LYS A 18 11.638 2.128 -0.946 1.00 70.24 H new ATOM 0 HG3 LYS A 18 10.495 3.165 -0.114 1.00 70.24 H new ATOM 0 HD2 LYS A 18 10.113 4.401 -2.286 1.00 42.40 H new ATOM 0 HD3 LYS A 18 11.162 3.249 -3.087 1.00 42.40 H new ATOM 0 HE2 LYS A 18 9.648 1.392 -2.351 1.00 70.35 H new ATOM 0 HE3 LYS A 18 8.584 2.572 -1.612 1.00 70.35 H new ATOM 0 HZ1 LYS A 18 7.807 1.941 -3.799 1.00 44.40 H new ATOM 0 HZ2 LYS A 18 8.238 3.583 -3.789 1.00 44.40 H new ATOM 0 HZ3 LYS A 18 9.269 2.439 -4.505 1.00 44.40 H new ATOM 308 N GLY A 19 15.234 4.909 -0.134 1.00 13.41 N ATOM 309 CA GLY A 19 16.315 5.898 -0.128 1.00 54.31 C ATOM 310 C GLY A 19 17.575 5.427 0.595 1.00 31.22 C ATOM 311 O GLY A 19 17.952 4.255 0.511 1.00 71.43 O ATOM 0 H GLY A 19 15.338 4.170 -0.830 1.00 13.41 H new ATOM 0 HA2 GLY A 19 16.570 6.150 -1.157 1.00 54.31 H new ATOM 0 HA3 GLY A 19 15.956 6.812 0.345 1.00 54.31 H new ATOM 315 N LYS A 20 18.240 6.347 1.296 1.00 3.14 N ATOM 316 CA LYS A 20 19.483 6.030 2.015 1.00 71.04 C ATOM 317 C LYS A 20 19.199 5.368 3.374 1.00 44.12 C ATOM 318 O LYS A 20 18.241 5.731 4.054 1.00 44.24 O ATOM 319 CB LYS A 20 20.311 7.308 2.241 1.00 60.11 C ATOM 320 CG LYS A 20 20.670 8.060 0.963 1.00 32.13 C ATOM 321 CD LYS A 20 21.502 7.209 0.008 1.00 33.14 C ATOM 322 CE LYS A 20 21.901 7.992 -1.237 1.00 53.12 C ATOM 323 NZ LYS A 20 20.718 8.525 -1.966 1.00 24.41 N ATOM 0 H LYS A 20 17.942 7.318 1.383 1.00 3.14 H new ATOM 0 HA LYS A 20 20.044 5.328 1.398 1.00 71.04 H new ATOM 0 HB2 LYS A 20 19.753 7.976 2.897 1.00 60.11 H new ATOM 0 HB3 LYS A 20 21.231 7.043 2.763 1.00 60.11 H new ATOM 0 HG2 LYS A 20 19.756 8.378 0.461 1.00 32.13 H new ATOM 0 HG3 LYS A 20 21.224 8.963 1.218 1.00 32.13 H new ATOM 0 HD2 LYS A 20 22.398 6.857 0.520 1.00 33.14 H new ATOM 0 HD3 LYS A 20 20.933 6.326 -0.283 1.00 33.14 H new ATOM 0 HE2 LYS A 20 22.553 8.818 -0.952 1.00 53.12 H new ATOM 0 HE3 LYS A 20 22.476 7.347 -1.902 1.00 53.12 H new ATOM 0 HZ1 LYS A 20 21.013 8.871 -2.901 1.00 24.41 H new ATOM 0 HZ2 LYS A 20 20.013 7.770 -2.083 1.00 24.41 H new ATOM 0 HZ3 LYS A 20 20.300 9.308 -1.424 1.00 24.41 H new ATOM 337 N PRO A 21 20.032 4.388 3.792 1.00 1.12 N ATOM 338 CA PRO A 21 19.895 3.745 5.112 1.00 40.13 C ATOM 339 C PRO A 21 19.868 4.769 6.263 1.00 14.34 C ATOM 340 O PRO A 21 20.841 5.494 6.494 1.00 12.52 O ATOM 341 CB PRO A 21 21.142 2.847 5.203 1.00 63.13 C ATOM 342 CG PRO A 21 21.512 2.574 3.782 1.00 52.44 C ATOM 343 CD PRO A 21 21.158 3.823 3.019 1.00 32.13 C ATOM 0 HA PRO A 21 18.957 3.197 5.206 1.00 40.13 H new ATOM 0 HB2 PRO A 21 21.952 3.346 5.735 1.00 63.13 H new ATOM 0 HB3 PRO A 21 20.928 1.924 5.742 1.00 63.13 H new ATOM 0 HG2 PRO A 21 22.574 2.348 3.691 1.00 52.44 H new ATOM 0 HG3 PRO A 21 20.969 1.712 3.395 1.00 52.44 H new ATOM 0 HD2 PRO A 21 21.999 4.515 2.969 1.00 32.13 H new ATOM 0 HD3 PRO A 21 20.868 3.598 1.992 1.00 32.13 H new ATOM 351 N GLY A 22 18.750 4.823 6.983 1.00 43.20 N ATOM 352 CA GLY A 22 18.564 5.836 8.019 1.00 61.12 C ATOM 353 C GLY A 22 17.754 7.030 7.522 1.00 0.42 C ATOM 354 O GLY A 22 16.621 7.252 7.957 1.00 34.25 O ATOM 0 H GLY A 22 17.964 4.182 6.870 1.00 43.20 H new ATOM 0 HA2 GLY A 22 18.059 5.388 8.875 1.00 61.12 H new ATOM 0 HA3 GLY A 22 19.538 6.180 8.367 1.00 61.12 H new ATOM 358 N GLN A 23 18.330 7.795 6.598 1.00 54.53 N ATOM 359 CA GLN A 23 17.633 8.930 5.985 1.00 73.10 C ATOM 360 C GLN A 23 16.699 8.441 4.869 1.00 74.43 C ATOM 361 O GLN A 23 17.001 8.564 3.679 1.00 12.04 O ATOM 362 CB GLN A 23 18.640 9.948 5.432 1.00 5.13 C ATOM 363 CG GLN A 23 19.581 10.521 6.490 1.00 71.12 C ATOM 364 CD GLN A 23 18.846 11.284 7.581 1.00 3.53 C ATOM 365 OE1 GLN A 23 18.452 10.719 8.595 1.00 33.54 O ATOM 366 NE2 GLN A 23 18.649 12.571 7.386 1.00 64.00 N ATOM 0 H GLN A 23 19.280 7.652 6.255 1.00 54.53 H new ATOM 0 HA GLN A 23 17.034 9.422 6.751 1.00 73.10 H new ATOM 0 HB2 GLN A 23 19.233 9.471 4.652 1.00 5.13 H new ATOM 0 HB3 GLN A 23 18.094 10.767 4.963 1.00 5.13 H new ATOM 0 HG2 GLN A 23 20.150 9.709 6.942 1.00 71.12 H new ATOM 0 HG3 GLN A 23 20.299 11.185 6.009 1.00 71.12 H new ATOM 0 HE21 GLN A 23 18.988 13.015 6.533 1.00 64.00 H new ATOM 0 HE22 GLN A 23 18.158 13.124 8.088 1.00 64.00 H new ATOM 375 N THR A 24 15.572 7.863 5.275 1.00 43.32 N ATOM 376 CA THR A 24 14.636 7.226 4.338 1.00 23.04 C ATOM 377 C THR A 24 13.346 8.031 4.144 1.00 32.24 C ATOM 378 O THR A 24 13.026 8.933 4.923 1.00 23.02 O ATOM 379 CB THR A 24 14.238 5.809 4.823 1.00 14.32 C ATOM 380 OG1 THR A 24 13.558 5.890 6.088 1.00 61.42 O ATOM 381 CG2 THR A 24 15.460 4.904 4.956 1.00 53.15 C ATOM 0 H THR A 24 15.279 7.820 6.251 1.00 43.32 H new ATOM 0 HA THR A 24 15.168 7.175 3.388 1.00 23.04 H new ATOM 0 HB THR A 24 13.571 5.378 4.077 1.00 14.32 H new ATOM 0 HG1 THR A 24 13.451 4.990 6.460 1.00 61.42 H new ATOM 0 HG21 THR A 24 15.147 3.918 5.298 1.00 53.15 H new ATOM 0 HG22 THR A 24 15.952 4.813 3.988 1.00 53.15 H new ATOM 0 HG23 THR A 24 16.155 5.334 5.677 1.00 53.15 H new ATOM 389 N VAL A 25 12.616 7.697 3.080 1.00 3.51 N ATOM 390 CA VAL A 25 11.268 8.227 2.840 1.00 74.43 C ATOM 391 C VAL A 25 10.218 7.114 3.024 1.00 15.01 C ATOM 392 O VAL A 25 10.335 6.039 2.434 1.00 40.50 O ATOM 393 CB VAL A 25 11.141 8.815 1.409 1.00 20.34 C ATOM 394 CG1 VAL A 25 9.752 9.406 1.171 1.00 25.22 C ATOM 395 CG2 VAL A 25 12.228 9.860 1.156 1.00 64.50 C ATOM 0 H VAL A 25 12.939 7.052 2.359 1.00 3.51 H new ATOM 0 HA VAL A 25 11.093 9.024 3.563 1.00 74.43 H new ATOM 0 HB VAL A 25 11.278 7.999 0.700 1.00 20.34 H new ATOM 0 HG11 VAL A 25 9.697 9.809 0.160 1.00 25.22 H new ATOM 0 HG12 VAL A 25 8.999 8.627 1.293 1.00 25.22 H new ATOM 0 HG13 VAL A 25 9.568 10.204 1.890 1.00 25.22 H new ATOM 0 HG21 VAL A 25 12.121 10.259 0.148 1.00 64.50 H new ATOM 0 HG22 VAL A 25 12.130 10.670 1.879 1.00 64.50 H new ATOM 0 HG23 VAL A 25 13.209 9.397 1.261 1.00 64.50 H new ATOM 405 N THR A 26 9.205 7.372 3.848 1.00 50.44 N ATOM 406 CA THR A 26 8.189 6.357 4.172 1.00 60.02 C ATOM 407 C THR A 26 7.096 6.258 3.096 1.00 35.40 C ATOM 408 O THR A 26 6.374 7.222 2.833 1.00 5.31 O ATOM 409 CB THR A 26 7.526 6.648 5.541 1.00 15.13 C ATOM 410 OG1 THR A 26 8.533 6.753 6.562 1.00 72.23 O ATOM 411 CG2 THR A 26 6.524 5.557 5.920 1.00 34.21 C ATOM 0 H THR A 26 9.060 8.272 4.306 1.00 50.44 H new ATOM 0 HA THR A 26 8.716 5.404 4.214 1.00 60.02 H new ATOM 0 HB THR A 26 6.987 7.592 5.457 1.00 15.13 H new ATOM 0 HG1 THR A 26 8.106 6.939 7.424 1.00 72.23 H new ATOM 0 HG21 THR A 26 6.077 5.793 6.886 1.00 34.21 H new ATOM 0 HG22 THR A 26 5.742 5.502 5.163 1.00 34.21 H new ATOM 0 HG23 THR A 26 7.037 4.597 5.982 1.00 34.21 H new ATOM 419 N TRP A 27 6.979 5.082 2.484 1.00 54.35 N ATOM 420 CA TRP A 27 5.957 4.815 1.459 1.00 34.25 C ATOM 421 C TRP A 27 4.889 3.837 1.970 1.00 40.05 C ATOM 422 O TRP A 27 5.170 2.962 2.792 1.00 21.10 O ATOM 423 CB TRP A 27 6.610 4.246 0.193 1.00 62.42 C ATOM 424 CG TRP A 27 7.315 5.279 -0.638 1.00 13.43 C ATOM 425 CD1 TRP A 27 8.588 5.746 -0.470 1.00 12.51 C ATOM 426 CD2 TRP A 27 6.777 5.975 -1.769 1.00 62.45 C ATOM 427 NE1 TRP A 27 8.875 6.683 -1.432 1.00 64.40 N ATOM 428 CE2 TRP A 27 7.780 6.844 -2.239 1.00 31.22 C ATOM 429 CE3 TRP A 27 5.547 5.944 -2.432 1.00 75.50 C ATOM 430 CZ2 TRP A 27 7.587 7.677 -3.338 1.00 50.51 C ATOM 431 CZ3 TRP A 27 5.358 6.772 -3.523 1.00 44.13 C ATOM 432 CH2 TRP A 27 6.374 7.627 -3.967 1.00 51.25 C ATOM 0 H TRP A 27 7.585 4.285 2.680 1.00 54.35 H new ATOM 0 HA TRP A 27 5.470 5.762 1.225 1.00 34.25 H new ATOM 0 HB2 TRP A 27 7.324 3.473 0.479 1.00 62.42 H new ATOM 0 HB3 TRP A 27 5.844 3.764 -0.415 1.00 62.42 H new ATOM 0 HD1 TRP A 27 9.268 5.425 0.305 1.00 12.51 H new ATOM 0 HE1 TRP A 27 9.761 7.179 -1.530 1.00 64.40 H new ATOM 0 HE3 TRP A 27 4.759 5.285 -2.098 1.00 75.50 H new ATOM 0 HZ2 TRP A 27 8.368 8.339 -3.681 1.00 50.51 H new ATOM 0 HZ3 TRP A 27 4.411 6.759 -4.041 1.00 44.13 H new ATOM 0 HH2 TRP A 27 6.196 8.260 -4.824 1.00 51.25 H new ATOM 443 N TYR A 28 3.664 3.984 1.470 1.00 62.54 N ATOM 444 CA TYR A 28 2.559 3.101 1.855 1.00 61.14 C ATOM 445 C TYR A 28 2.148 2.184 0.690 1.00 34.55 C ATOM 446 O TYR A 28 1.654 2.650 -0.337 1.00 60.14 O ATOM 447 CB TYR A 28 1.356 3.940 2.316 1.00 61.30 C ATOM 448 CG TYR A 28 1.641 4.790 3.545 1.00 12.12 C ATOM 449 CD1 TYR A 28 2.285 6.019 3.434 1.00 62.51 C ATOM 450 CD2 TYR A 28 1.273 4.359 4.814 1.00 52.15 C ATOM 451 CE1 TYR A 28 2.551 6.789 4.551 1.00 25.54 C ATOM 452 CE2 TYR A 28 1.537 5.125 5.933 1.00 4.24 C ATOM 453 CZ TYR A 28 2.175 6.338 5.798 1.00 42.33 C ATOM 454 OH TYR A 28 2.440 7.100 6.918 1.00 74.14 O ATOM 0 H TYR A 28 3.409 4.706 0.796 1.00 62.54 H new ATOM 0 HA TYR A 28 2.897 2.470 2.677 1.00 61.14 H new ATOM 0 HB2 TYR A 28 1.043 4.591 1.499 1.00 61.30 H new ATOM 0 HB3 TYR A 28 0.520 3.274 2.531 1.00 61.30 H new ATOM 0 HD1 TYR A 28 2.582 6.377 2.459 1.00 62.51 H new ATOM 0 HD2 TYR A 28 0.772 3.409 4.927 1.00 52.15 H new ATOM 0 HE1 TYR A 28 3.052 7.740 4.447 1.00 25.54 H new ATOM 0 HE2 TYR A 28 1.244 4.773 6.911 1.00 4.24 H new ATOM 0 HH TYR A 28 2.108 6.637 7.715 1.00 74.14 H new ATOM 464 N GLN A 29 2.352 0.878 0.863 1.00 15.43 N ATOM 465 CA GLN A 29 1.973 -0.115 -0.148 1.00 74.55 C ATOM 466 C GLN A 29 0.593 -0.719 0.145 1.00 63.14 C ATOM 467 O GLN A 29 0.371 -1.302 1.203 1.00 53.21 O ATOM 468 CB GLN A 29 3.005 -1.251 -0.206 1.00 35.15 C ATOM 469 CG GLN A 29 4.403 -0.814 -0.617 1.00 12.24 C ATOM 470 CD GLN A 29 5.298 -1.990 -0.964 1.00 34.23 C ATOM 471 OE1 GLN A 29 5.139 -3.090 -0.441 1.00 75.14 O ATOM 472 NE2 GLN A 29 6.239 -1.769 -1.854 1.00 74.34 N ATOM 0 H GLN A 29 2.780 0.479 1.698 1.00 15.43 H new ATOM 0 HA GLN A 29 1.938 0.404 -1.106 1.00 74.55 H new ATOM 0 HB2 GLN A 29 3.060 -1.725 0.774 1.00 35.15 H new ATOM 0 HB3 GLN A 29 2.654 -2.008 -0.907 1.00 35.15 H new ATOM 0 HG2 GLN A 29 4.334 -0.147 -1.476 1.00 12.24 H new ATOM 0 HG3 GLN A 29 4.856 -0.243 0.194 1.00 12.24 H new ATOM 0 HE21 GLN A 29 6.342 -0.842 -2.268 1.00 74.34 H new ATOM 0 HE22 GLN A 29 6.866 -2.524 -2.131 1.00 74.34 H new ATOM 481 N LEU A 30 -0.328 -0.581 -0.800 1.00 34.40 N ATOM 482 CA LEU A 30 -1.636 -1.227 -0.696 1.00 13.23 C ATOM 483 C LEU A 30 -1.551 -2.684 -1.175 1.00 2.12 C ATOM 484 O LEU A 30 -1.364 -2.944 -2.368 1.00 11.11 O ATOM 485 CB LEU A 30 -2.676 -0.458 -1.520 1.00 32.25 C ATOM 486 CG LEU A 30 -4.095 -1.049 -1.493 1.00 53.14 C ATOM 487 CD1 LEU A 30 -4.649 -1.068 -0.070 1.00 71.52 C ATOM 488 CD2 LEU A 30 -5.017 -0.272 -2.428 1.00 24.45 C ATOM 0 H LEU A 30 -0.197 -0.029 -1.647 1.00 34.40 H new ATOM 0 HA LEU A 30 -1.944 -1.221 0.349 1.00 13.23 H new ATOM 0 HB2 LEU A 30 -2.719 0.568 -1.155 1.00 32.25 H new ATOM 0 HB3 LEU A 30 -2.337 -0.414 -2.555 1.00 32.25 H new ATOM 0 HG LEU A 30 -4.044 -2.079 -1.845 1.00 53.14 H new ATOM 0 HD11 LEU A 30 -5.654 -1.490 -0.076 1.00 71.52 H new ATOM 0 HD12 LEU A 30 -4.004 -1.676 0.564 1.00 71.52 H new ATOM 0 HD13 LEU A 30 -4.685 -0.051 0.320 1.00 71.52 H new ATOM 0 HD21 LEU A 30 -6.017 -0.705 -2.396 1.00 24.45 H new ATOM 0 HD22 LEU A 30 -5.062 0.770 -2.111 1.00 24.45 H new ATOM 0 HD23 LEU A 30 -4.631 -0.325 -3.446 1.00 24.45 H new ATOM 500 N ARG A 31 -1.667 -3.632 -0.245 1.00 24.23 N ATOM 501 CA ARG A 31 -1.573 -5.060 -0.580 1.00 42.21 C ATOM 502 C ARG A 31 -2.820 -5.842 -0.141 1.00 22.21 C ATOM 503 O ARG A 31 -3.606 -5.385 0.695 1.00 52.14 O ATOM 504 CB ARG A 31 -0.331 -5.690 0.071 1.00 52.42 C ATOM 505 CG ARG A 31 1.003 -5.147 -0.442 1.00 61.31 C ATOM 506 CD ARG A 31 2.177 -5.946 0.117 1.00 41.42 C ATOM 507 NE ARG A 31 3.471 -5.444 -0.346 1.00 2.23 N ATOM 508 CZ ARG A 31 4.407 -6.192 -0.867 1.00 71.24 C ATOM 509 NH1 ARG A 31 4.206 -7.459 -1.071 1.00 30.03 N ATOM 510 NH2 ARG A 31 5.543 -5.664 -1.181 1.00 71.12 N ATOM 0 H ARG A 31 -1.826 -3.442 0.744 1.00 24.23 H new ATOM 0 HA ARG A 31 -1.494 -5.121 -1.665 1.00 42.21 H new ATOM 0 HB2 ARG A 31 -0.382 -5.532 1.148 1.00 52.42 H new ATOM 0 HB3 ARG A 31 -0.357 -6.767 -0.095 1.00 52.42 H new ATOM 0 HG2 ARG A 31 1.019 -5.186 -1.531 1.00 61.31 H new ATOM 0 HG3 ARG A 31 1.105 -4.099 -0.159 1.00 61.31 H new ATOM 0 HD2 ARG A 31 2.148 -5.914 1.206 1.00 41.42 H new ATOM 0 HD3 ARG A 31 2.072 -6.991 -0.174 1.00 41.42 H new ATOM 0 HE ARG A 31 3.654 -4.445 -0.256 1.00 2.23 H new ATOM 0 HH11 ARG A 31 3.310 -7.880 -0.824 1.00 30.03 H new ATOM 0 HH12 ARG A 31 4.944 -8.033 -1.478 1.00 30.03 H new ATOM 0 HH21 ARG A 31 5.705 -4.670 -1.022 1.00 71.12 H new ATOM 0 HH22 ARG A 31 6.279 -6.241 -1.588 1.00 71.12 H new ATOM 524 N ALA A 32 -2.984 -7.028 -0.717 1.00 42.32 N ATOM 525 CA ALA A 32 -4.066 -7.944 -0.354 1.00 65.53 C ATOM 526 C ALA A 32 -3.567 -9.398 -0.343 1.00 42.04 C ATOM 527 O ALA A 32 -2.387 -9.660 -0.584 1.00 50.52 O ATOM 528 CB ALA A 32 -5.232 -7.782 -1.322 1.00 51.15 C ATOM 0 H ALA A 32 -2.371 -7.384 -1.450 1.00 42.32 H new ATOM 0 HA ALA A 32 -4.409 -7.699 0.651 1.00 65.53 H new ATOM 0 HB1 ALA A 32 -6.033 -8.467 -1.045 1.00 51.15 H new ATOM 0 HB2 ALA A 32 -5.600 -6.757 -1.280 1.00 51.15 H new ATOM 0 HB3 ALA A 32 -4.898 -8.006 -2.335 1.00 51.15 H new ATOM 534 N ASP A 33 -4.455 -10.340 -0.041 1.00 34.33 N ATOM 535 CA ASP A 33 -4.117 -11.770 -0.094 1.00 34.44 C ATOM 536 C ASP A 33 -4.696 -12.432 -1.355 1.00 12.41 C ATOM 537 O ASP A 33 -4.501 -13.626 -1.597 1.00 34.13 O ATOM 538 CB ASP A 33 -4.626 -12.485 1.161 1.00 51.11 C ATOM 539 CG ASP A 33 -3.937 -11.993 2.423 1.00 21.45 C ATOM 540 OD1 ASP A 33 -2.805 -12.435 2.693 1.00 54.44 O ATOM 541 OD2 ASP A 33 -4.530 -11.167 3.152 1.00 23.11 O ATOM 0 H ASP A 33 -5.415 -10.146 0.243 1.00 34.33 H new ATOM 0 HA ASP A 33 -3.031 -11.857 -0.135 1.00 34.44 H new ATOM 0 HB2 ASP A 33 -5.701 -12.332 1.253 1.00 51.11 H new ATOM 0 HB3 ASP A 33 -4.465 -13.558 1.056 1.00 51.11 H new ATOM 546 N HIS A 34 -5.405 -11.645 -2.164 1.00 33.34 N ATOM 547 CA HIS A 34 -6.034 -12.148 -3.391 1.00 12.00 C ATOM 548 C HIS A 34 -5.565 -11.346 -4.624 1.00 63.41 C ATOM 549 O HIS A 34 -5.605 -10.117 -4.618 1.00 43.13 O ATOM 550 CB HIS A 34 -7.561 -12.074 -3.262 1.00 30.45 C ATOM 551 CG HIS A 34 -8.094 -12.829 -2.082 1.00 71.51 C ATOM 552 ND1 HIS A 34 -8.247 -14.198 -2.074 1.00 1.42 N ATOM 553 CD2 HIS A 34 -8.496 -12.405 -0.859 1.00 64.54 C ATOM 554 CE1 HIS A 34 -8.713 -14.582 -0.905 1.00 14.54 C ATOM 555 NE2 HIS A 34 -8.874 -13.518 -0.150 1.00 51.52 N ATOM 0 H HIS A 34 -5.560 -10.652 -1.993 1.00 33.34 H new ATOM 0 HA HIS A 34 -5.734 -13.187 -3.530 1.00 12.00 H new ATOM 0 HB2 HIS A 34 -7.862 -11.029 -3.182 1.00 30.45 H new ATOM 0 HB3 HIS A 34 -8.015 -12.468 -4.171 1.00 30.45 H new ATOM 0 HD2 HIS A 34 -8.515 -11.384 -0.508 1.00 64.54 H new ATOM 0 HE1 HIS A 34 -8.927 -15.600 -0.615 1.00 14.54 H new ATOM 0 HE2 HIS A 34 -9.223 -13.519 0.808 1.00 51.52 H new ATOM 564 N PRO A 35 -5.109 -12.028 -5.702 1.00 50.25 N ATOM 565 CA PRO A 35 -5.005 -13.501 -5.758 1.00 60.42 C ATOM 566 C PRO A 35 -3.767 -14.051 -5.022 1.00 14.23 C ATOM 567 O PRO A 35 -3.681 -15.247 -4.749 1.00 55.12 O ATOM 568 CB PRO A 35 -4.896 -13.775 -7.262 1.00 43.54 C ATOM 569 CG PRO A 35 -4.207 -12.569 -7.808 1.00 51.43 C ATOM 570 CD PRO A 35 -4.674 -11.402 -6.971 1.00 54.24 C ATOM 0 HA PRO A 35 -5.850 -13.986 -5.268 1.00 60.42 H new ATOM 0 HB2 PRO A 35 -4.326 -14.683 -7.461 1.00 43.54 H new ATOM 0 HB3 PRO A 35 -5.879 -13.910 -7.714 1.00 43.54 H new ATOM 0 HG2 PRO A 35 -3.124 -12.680 -7.751 1.00 51.43 H new ATOM 0 HG3 PRO A 35 -4.457 -12.420 -8.858 1.00 51.43 H new ATOM 0 HD2 PRO A 35 -3.873 -10.681 -6.807 1.00 54.24 H new ATOM 0 HD3 PRO A 35 -5.491 -10.866 -7.453 1.00 54.24 H new ATOM 578 N LYS A 36 -2.813 -13.168 -4.710 1.00 43.21 N ATOM 579 CA LYS A 36 -1.566 -13.559 -4.032 1.00 4.14 C ATOM 580 C LYS A 36 -1.303 -12.673 -2.802 1.00 10.51 C ATOM 581 O LYS A 36 -1.592 -11.479 -2.828 1.00 23.31 O ATOM 582 CB LYS A 36 -0.376 -13.441 -5.004 1.00 11.15 C ATOM 583 CG LYS A 36 -0.505 -14.286 -6.272 1.00 5.11 C ATOM 584 CD LYS A 36 -0.557 -15.781 -5.967 1.00 61.24 C ATOM 585 CE LYS A 36 0.719 -16.277 -5.293 1.00 4.51 C ATOM 586 NZ LYS A 36 0.653 -17.730 -4.995 1.00 14.11 N ATOM 0 H LYS A 36 -2.879 -12.171 -4.916 1.00 43.21 H new ATOM 0 HA LYS A 36 -1.674 -14.593 -3.703 1.00 4.14 H new ATOM 0 HB2 LYS A 36 -0.259 -12.396 -5.290 1.00 11.15 H new ATOM 0 HB3 LYS A 36 0.535 -13.732 -4.480 1.00 11.15 H new ATOM 0 HG2 LYS A 36 -1.407 -13.995 -6.810 1.00 5.11 H new ATOM 0 HG3 LYS A 36 0.339 -14.081 -6.931 1.00 5.11 H new ATOM 0 HD2 LYS A 36 -1.411 -15.989 -5.322 1.00 61.24 H new ATOM 0 HD3 LYS A 36 -0.715 -16.334 -6.893 1.00 61.24 H new ATOM 0 HE2 LYS A 36 1.574 -16.076 -5.939 1.00 4.51 H new ATOM 0 HE3 LYS A 36 0.881 -15.723 -4.369 1.00 4.51 H new ATOM 0 HZ1 LYS A 36 1.537 -18.031 -4.538 1.00 14.11 H new ATOM 0 HZ2 LYS A 36 -0.148 -17.918 -4.358 1.00 14.11 H new ATOM 0 HZ3 LYS A 36 0.523 -18.260 -5.880 1.00 14.11 H new ATOM 600 N PRO A 37 -0.756 -13.233 -1.706 1.00 35.32 N ATOM 601 CA PRO A 37 -0.355 -12.436 -0.527 1.00 42.32 C ATOM 602 C PRO A 37 0.610 -11.281 -0.878 1.00 4.41 C ATOM 603 O PRO A 37 0.633 -10.249 -0.204 1.00 41.51 O ATOM 604 CB PRO A 37 0.332 -13.462 0.380 1.00 2.15 C ATOM 605 CG PRO A 37 -0.267 -14.770 -0.015 1.00 10.42 C ATOM 606 CD PRO A 37 -0.515 -14.674 -1.499 1.00 12.54 C ATOM 0 HA PRO A 37 -1.211 -11.943 -0.065 1.00 42.32 H new ATOM 0 HB2 PRO A 37 1.412 -13.460 0.234 1.00 2.15 H new ATOM 0 HB3 PRO A 37 0.152 -13.245 1.433 1.00 2.15 H new ATOM 0 HG2 PRO A 37 0.407 -15.595 0.217 1.00 10.42 H new ATOM 0 HG3 PRO A 37 -1.195 -14.955 0.526 1.00 10.42 H new ATOM 0 HD2 PRO A 37 0.341 -15.026 -2.074 1.00 12.54 H new ATOM 0 HD3 PRO A 37 -1.372 -15.274 -1.804 1.00 12.54 H new ATOM 614 N ASP A 38 1.408 -11.459 -1.938 1.00 53.32 N ATOM 615 CA ASP A 38 2.327 -10.411 -2.415 1.00 23.24 C ATOM 616 C ASP A 38 1.636 -9.482 -3.443 1.00 54.34 C ATOM 617 O ASP A 38 2.297 -8.735 -4.171 1.00 34.50 O ATOM 618 CB ASP A 38 3.580 -11.063 -3.029 1.00 52.24 C ATOM 619 CG ASP A 38 4.677 -10.058 -3.350 1.00 15.54 C ATOM 620 OD1 ASP A 38 5.361 -9.594 -2.412 1.00 63.04 O ATOM 621 OD2 ASP A 38 4.862 -9.723 -4.542 1.00 11.03 O ATOM 0 H ASP A 38 1.438 -12.320 -2.484 1.00 53.32 H new ATOM 0 HA ASP A 38 2.622 -9.796 -1.565 1.00 23.24 H new ATOM 0 HB2 ASP A 38 3.970 -11.810 -2.337 1.00 52.24 H new ATOM 0 HB3 ASP A 38 3.299 -11.589 -3.941 1.00 52.24 H new ATOM 626 N SER A 39 0.304 -9.517 -3.492 1.00 50.25 N ATOM 627 CA SER A 39 -0.455 -8.685 -4.439 1.00 61.21 C ATOM 628 C SER A 39 -0.316 -7.193 -4.112 1.00 63.24 C ATOM 629 O SER A 39 -1.008 -6.658 -3.245 1.00 12.13 O ATOM 630 CB SER A 39 -1.942 -9.077 -4.463 1.00 31.23 C ATOM 631 OG SER A 39 -2.549 -8.906 -3.192 1.00 53.44 O ATOM 0 H SER A 39 -0.273 -10.107 -2.893 1.00 50.25 H new ATOM 0 HA SER A 39 -0.032 -8.864 -5.427 1.00 61.21 H new ATOM 0 HB2 SER A 39 -2.467 -8.471 -5.202 1.00 31.23 H new ATOM 0 HB3 SER A 39 -2.040 -10.116 -4.776 1.00 31.23 H new ATOM 0 HG SER A 39 -2.304 -9.655 -2.609 1.00 53.44 H new ATOM 637 N LEU A 40 0.613 -6.531 -4.791 1.00 0.03 N ATOM 638 CA LEU A 40 0.797 -5.089 -4.642 1.00 73.31 C ATOM 639 C LEU A 40 -0.126 -4.326 -5.603 1.00 0.20 C ATOM 640 O LEU A 40 0.092 -4.325 -6.815 1.00 2.41 O ATOM 641 CB LEU A 40 2.263 -4.709 -4.902 1.00 54.44 C ATOM 642 CG LEU A 40 2.581 -3.207 -4.811 1.00 60.45 C ATOM 643 CD1 LEU A 40 2.215 -2.653 -3.435 1.00 62.22 C ATOM 644 CD2 LEU A 40 4.054 -2.953 -5.123 1.00 41.53 C ATOM 0 H LEU A 40 1.253 -6.970 -5.453 1.00 0.03 H new ATOM 0 HA LEU A 40 0.538 -4.813 -3.620 1.00 73.31 H new ATOM 0 HB2 LEU A 40 2.891 -5.240 -4.186 1.00 54.44 H new ATOM 0 HB3 LEU A 40 2.542 -5.063 -5.895 1.00 54.44 H new ATOM 0 HG LEU A 40 1.977 -2.685 -5.553 1.00 60.45 H new ATOM 0 HD11 LEU A 40 2.450 -1.589 -3.397 1.00 62.22 H new ATOM 0 HD12 LEU A 40 1.149 -2.796 -3.257 1.00 62.22 H new ATOM 0 HD13 LEU A 40 2.785 -3.178 -2.668 1.00 62.22 H new ATOM 0 HD21 LEU A 40 4.262 -1.885 -5.054 1.00 41.53 H new ATOM 0 HD22 LEU A 40 4.676 -3.491 -4.407 1.00 41.53 H new ATOM 0 HD23 LEU A 40 4.278 -3.302 -6.131 1.00 41.53 H new ATOM 656 N ILE A 41 -1.162 -3.698 -5.058 1.00 33.12 N ATOM 657 CA ILE A 41 -2.102 -2.913 -5.863 1.00 64.45 C ATOM 658 C ILE A 41 -1.467 -1.587 -6.318 1.00 73.25 C ATOM 659 O ILE A 41 -1.438 -1.275 -7.510 1.00 4.11 O ATOM 660 CB ILE A 41 -3.404 -2.616 -5.072 1.00 5.12 C ATOM 661 CG1 ILE A 41 -4.022 -3.918 -4.530 1.00 32.10 C ATOM 662 CG2 ILE A 41 -4.410 -1.863 -5.943 1.00 75.24 C ATOM 663 CD1 ILE A 41 -4.381 -4.927 -5.601 1.00 2.23 C ATOM 0 H ILE A 41 -1.376 -3.715 -4.061 1.00 33.12 H new ATOM 0 HA ILE A 41 -2.350 -3.509 -6.742 1.00 64.45 H new ATOM 0 HB ILE A 41 -3.147 -1.981 -4.224 1.00 5.12 H new ATOM 0 HG12 ILE A 41 -3.321 -4.378 -3.834 1.00 32.10 H new ATOM 0 HG13 ILE A 41 -4.920 -3.672 -3.962 1.00 32.10 H new ATOM 0 HG21 ILE A 41 -5.314 -1.666 -5.367 1.00 75.24 H new ATOM 0 HG22 ILE A 41 -3.974 -0.918 -6.268 1.00 75.24 H new ATOM 0 HG23 ILE A 41 -4.660 -2.467 -6.815 1.00 75.24 H new ATOM 0 HD11 ILE A 41 -4.810 -5.814 -5.136 1.00 2.23 H new ATOM 0 HD12 ILE A 41 -5.108 -4.489 -6.285 1.00 2.23 H new ATOM 0 HD13 ILE A 41 -3.484 -5.205 -6.154 1.00 2.23 H new ATOM 675 N SER A 42 -0.953 -0.815 -5.356 1.00 70.11 N ATOM 676 CA SER A 42 -0.338 0.497 -5.641 1.00 51.33 C ATOM 677 C SER A 42 0.520 0.989 -4.466 1.00 42.50 C ATOM 678 O SER A 42 0.242 0.682 -3.307 1.00 61.12 O ATOM 679 CB SER A 42 -1.415 1.555 -5.947 1.00 12.33 C ATOM 680 OG SER A 42 -2.143 1.250 -7.128 1.00 4.23 O ATOM 0 H SER A 42 -0.948 -1.072 -4.369 1.00 70.11 H new ATOM 0 HA SER A 42 0.302 0.361 -6.513 1.00 51.33 H new ATOM 0 HB2 SER A 42 -2.104 1.625 -5.105 1.00 12.33 H new ATOM 0 HB3 SER A 42 -0.943 2.532 -6.055 1.00 12.33 H new ATOM 0 HG SER A 42 -1.725 0.489 -7.582 1.00 4.23 H new ATOM 686 N GLU A 43 1.560 1.760 -4.780 1.00 74.50 N ATOM 687 CA GLU A 43 2.407 2.396 -3.762 1.00 60.14 C ATOM 688 C GLU A 43 2.153 3.910 -3.720 1.00 1.51 C ATOM 689 O GLU A 43 2.367 4.607 -4.709 1.00 12.05 O ATOM 690 CB GLU A 43 3.888 2.129 -4.065 1.00 44.44 C ATOM 691 CG GLU A 43 4.270 0.658 -4.016 1.00 54.10 C ATOM 692 CD GLU A 43 5.724 0.411 -4.384 1.00 14.23 C ATOM 693 OE1 GLU A 43 6.610 0.631 -3.525 1.00 1.11 O ATOM 694 OE2 GLU A 43 5.995 -0.009 -5.529 1.00 15.12 O ATOM 0 H GLU A 43 1.841 1.963 -5.739 1.00 74.50 H new ATOM 0 HA GLU A 43 2.156 1.969 -2.791 1.00 60.14 H new ATOM 0 HB2 GLU A 43 4.124 2.523 -5.054 1.00 44.44 H new ATOM 0 HB3 GLU A 43 4.500 2.678 -3.349 1.00 44.44 H new ATOM 0 HG2 GLU A 43 4.084 0.273 -3.013 1.00 54.10 H new ATOM 0 HG3 GLU A 43 3.628 0.098 -4.697 1.00 54.10 H new ATOM 701 N HIS A 44 1.703 4.418 -2.574 1.00 32.55 N ATOM 702 CA HIS A 44 1.355 5.842 -2.440 1.00 11.54 C ATOM 703 C HIS A 44 2.049 6.500 -1.229 1.00 55.33 C ATOM 704 O HIS A 44 2.339 5.838 -0.233 1.00 34.20 O ATOM 705 CB HIS A 44 -0.165 6.001 -2.331 1.00 40.53 C ATOM 706 CG HIS A 44 -0.902 5.672 -3.599 1.00 51.43 C ATOM 707 ND1 HIS A 44 -2.165 5.118 -3.618 1.00 32.33 N ATOM 708 CD2 HIS A 44 -0.562 5.856 -4.899 1.00 34.21 C ATOM 709 CE1 HIS A 44 -2.566 4.976 -4.864 1.00 41.30 C ATOM 710 NE2 HIS A 44 -1.616 5.417 -5.663 1.00 43.34 N ATOM 0 H HIS A 44 1.569 3.871 -1.724 1.00 32.55 H new ATOM 0 HA HIS A 44 1.713 6.353 -3.334 1.00 11.54 H new ATOM 0 HB2 HIS A 44 -0.532 5.358 -1.531 1.00 40.53 H new ATOM 0 HB3 HIS A 44 -0.394 7.027 -2.045 1.00 40.53 H new ATOM 0 HD1 HIS A 44 -2.706 4.858 -2.793 1.00 32.33 H new ATOM 0 HD2 HIS A 44 0.365 6.271 -5.266 1.00 34.21 H new ATOM 0 HE1 HIS A 44 -3.515 4.567 -5.178 1.00 41.30 H new ATOM 719 N PRO A 45 2.320 7.822 -1.305 1.00 11.21 N ATOM 720 CA PRO A 45 3.045 8.555 -0.244 1.00 73.54 C ATOM 721 C PRO A 45 2.219 8.805 1.035 1.00 54.20 C ATOM 722 O PRO A 45 2.771 8.863 2.135 1.00 12.31 O ATOM 723 CB PRO A 45 3.396 9.884 -0.925 1.00 53.23 C ATOM 724 CG PRO A 45 2.317 10.084 -1.936 1.00 25.14 C ATOM 725 CD PRO A 45 1.972 8.705 -2.439 1.00 64.33 C ATOM 0 HA PRO A 45 3.901 7.982 0.113 1.00 73.54 H new ATOM 0 HB2 PRO A 45 3.423 10.703 -0.206 1.00 53.23 H new ATOM 0 HB3 PRO A 45 4.378 9.841 -1.396 1.00 53.23 H new ATOM 0 HG2 PRO A 45 1.448 10.568 -1.491 1.00 25.14 H new ATOM 0 HG3 PRO A 45 2.656 10.725 -2.750 1.00 25.14 H new ATOM 0 HD2 PRO A 45 0.916 8.626 -2.699 1.00 64.33 H new ATOM 0 HD3 PRO A 45 2.541 8.451 -3.334 1.00 64.33 H new ATOM 733 N THR A 46 0.904 8.974 0.894 1.00 14.20 N ATOM 734 CA THR A 46 0.037 9.277 2.045 1.00 65.05 C ATOM 735 C THR A 46 -0.961 8.148 2.321 1.00 32.15 C ATOM 736 O THR A 46 -1.368 7.415 1.410 1.00 12.12 O ATOM 737 CB THR A 46 -0.762 10.590 1.838 1.00 54.33 C ATOM 738 OG1 THR A 46 -1.715 10.429 0.775 1.00 35.35 O ATOM 739 CG2 THR A 46 0.167 11.754 1.517 1.00 62.24 C ATOM 0 H THR A 46 0.413 8.908 0.002 1.00 14.20 H new ATOM 0 HA THR A 46 0.707 9.388 2.897 1.00 65.05 H new ATOM 0 HB THR A 46 -1.287 10.811 2.767 1.00 54.33 H new ATOM 0 HG1 THR A 46 -2.215 11.263 0.654 1.00 35.35 H new ATOM 0 HG21 THR A 46 -0.421 12.661 1.377 1.00 62.24 H new ATOM 0 HG22 THR A 46 0.867 11.899 2.340 1.00 62.24 H new ATOM 0 HG23 THR A 46 0.721 11.536 0.604 1.00 62.24 H new ATOM 747 N ALA A 47 -1.366 8.021 3.587 1.00 54.25 N ATOM 748 CA ALA A 47 -2.387 7.047 3.985 1.00 13.31 C ATOM 749 C ALA A 47 -3.723 7.338 3.279 1.00 41.01 C ATOM 750 O ALA A 47 -4.504 6.429 3.015 1.00 30.43 O ATOM 751 CB ALA A 47 -2.568 7.058 5.502 1.00 55.04 C ATOM 0 H ALA A 47 -1.001 8.582 4.357 1.00 54.25 H new ATOM 0 HA ALA A 47 -2.052 6.055 3.682 1.00 13.31 H new ATOM 0 HB1 ALA A 47 -3.329 6.330 5.783 1.00 55.04 H new ATOM 0 HB2 ALA A 47 -1.624 6.800 5.983 1.00 55.04 H new ATOM 0 HB3 ALA A 47 -2.880 8.052 5.824 1.00 55.04 H new ATOM 757 N GLN A 48 -3.971 8.615 2.977 1.00 34.32 N ATOM 758 CA GLN A 48 -5.162 9.023 2.218 1.00 44.31 C ATOM 759 C GLN A 48 -5.202 8.348 0.837 1.00 43.54 C ATOM 760 O GLN A 48 -6.208 7.744 0.459 1.00 3.13 O ATOM 761 CB GLN A 48 -5.181 10.551 2.057 1.00 63.20 C ATOM 762 CG GLN A 48 -6.331 11.090 1.204 1.00 33.43 C ATOM 763 CD GLN A 48 -7.701 10.731 1.757 1.00 50.22 C ATOM 764 OE1 GLN A 48 -8.258 11.450 2.581 1.00 41.11 O ATOM 765 NE2 GLN A 48 -8.261 9.625 1.304 1.00 51.30 N ATOM 0 H GLN A 48 -3.363 9.388 3.246 1.00 34.32 H new ATOM 0 HA GLN A 48 -6.044 8.705 2.774 1.00 44.31 H new ATOM 0 HB2 GLN A 48 -5.236 11.006 3.046 1.00 63.20 H new ATOM 0 HB3 GLN A 48 -4.238 10.868 1.612 1.00 63.20 H new ATOM 0 HG2 GLN A 48 -6.247 12.174 1.134 1.00 33.43 H new ATOM 0 HG3 GLN A 48 -6.240 10.697 0.191 1.00 33.43 H new ATOM 0 HE21 GLN A 48 -7.772 9.049 0.619 1.00 51.30 H new ATOM 0 HE22 GLN A 48 -9.183 9.346 1.639 1.00 51.30 H new ATOM 774 N GLU A 49 -4.100 8.453 0.095 1.00 23.54 N ATOM 775 CA GLU A 49 -3.991 7.830 -1.231 1.00 5.24 C ATOM 776 C GLU A 49 -4.092 6.294 -1.143 1.00 54.22 C ATOM 777 O GLU A 49 -4.545 5.631 -2.079 1.00 53.03 O ATOM 778 CB GLU A 49 -2.658 8.214 -1.888 1.00 12.34 C ATOM 779 CG GLU A 49 -2.469 9.709 -2.129 1.00 24.40 C ATOM 780 CD GLU A 49 -3.514 10.305 -3.057 1.00 11.32 C ATOM 781 OE1 GLU A 49 -3.824 9.683 -4.094 1.00 41.10 O ATOM 782 OE2 GLU A 49 -4.023 11.408 -2.759 1.00 13.30 O ATOM 0 H GLU A 49 -3.267 8.964 0.387 1.00 23.54 H new ATOM 0 HA GLU A 49 -4.820 8.196 -1.836 1.00 5.24 H new ATOM 0 HB2 GLU A 49 -1.843 7.856 -1.259 1.00 12.34 H new ATOM 0 HB3 GLU A 49 -2.576 7.694 -2.842 1.00 12.34 H new ATOM 0 HG2 GLU A 49 -2.502 10.231 -1.173 1.00 24.40 H new ATOM 0 HG3 GLU A 49 -1.479 9.880 -2.551 1.00 24.40 H new ATOM 789 N ALA A 50 -3.630 5.733 -0.026 1.00 0.42 N ATOM 790 CA ALA A 50 -3.712 4.286 0.209 1.00 62.44 C ATOM 791 C ALA A 50 -5.150 3.853 0.538 1.00 3.33 C ATOM 792 O ALA A 50 -5.667 2.899 -0.041 1.00 52.20 O ATOM 793 CB ALA A 50 -2.757 3.883 1.331 1.00 23.55 C ATOM 0 H ALA A 50 -3.194 6.257 0.733 1.00 0.42 H new ATOM 0 HA ALA A 50 -3.417 3.775 -0.707 1.00 62.44 H new ATOM 0 HB1 ALA A 50 -2.825 2.808 1.498 1.00 23.55 H new ATOM 0 HB2 ALA A 50 -1.736 4.143 1.051 1.00 23.55 H new ATOM 0 HB3 ALA A 50 -3.027 4.410 2.246 1.00 23.55 H new ATOM 799 N MET A 51 -5.791 4.575 1.456 1.00 41.31 N ATOM 800 CA MET A 51 -7.159 4.264 1.893 1.00 52.01 C ATOM 801 C MET A 51 -8.183 4.425 0.761 1.00 74.32 C ATOM 802 O MET A 51 -9.066 3.584 0.589 1.00 22.23 O ATOM 803 CB MET A 51 -7.554 5.157 3.081 1.00 71.41 C ATOM 804 CG MET A 51 -6.855 4.791 4.381 1.00 51.14 C ATOM 805 SD MET A 51 -7.266 3.127 4.946 1.00 41.21 S ATOM 806 CE MET A 51 -9.037 3.267 5.185 1.00 23.53 C ATOM 0 H MET A 51 -5.383 5.388 1.918 1.00 41.31 H new ATOM 0 HA MET A 51 -7.167 3.218 2.199 1.00 52.01 H new ATOM 0 HB2 MET A 51 -7.326 6.194 2.836 1.00 71.41 H new ATOM 0 HB3 MET A 51 -8.632 5.094 3.228 1.00 71.41 H new ATOM 0 HG2 MET A 51 -5.776 4.868 4.243 1.00 51.14 H new ATOM 0 HG3 MET A 51 -7.130 5.511 5.152 1.00 51.14 H new ATOM 0 HE1 MET A 51 -9.354 2.578 5.968 1.00 23.53 H new ATOM 0 HE2 MET A 51 -9.285 4.288 5.477 1.00 23.53 H new ATOM 0 HE3 MET A 51 -9.550 3.020 4.256 1.00 23.53 H new ATOM 816 N ASP A 52 -8.063 5.503 -0.010 1.00 73.42 N ATOM 817 CA ASP A 52 -8.991 5.767 -1.110 1.00 42.44 C ATOM 818 C ASP A 52 -8.975 4.619 -2.137 1.00 61.55 C ATOM 819 O ASP A 52 -10.023 4.078 -2.496 1.00 55.23 O ATOM 820 CB ASP A 52 -8.638 7.096 -1.783 1.00 33.45 C ATOM 821 CG ASP A 52 -9.716 7.553 -2.748 1.00 5.44 C ATOM 822 OD1 ASP A 52 -10.665 8.236 -2.309 1.00 4.41 O ATOM 823 OD2 ASP A 52 -9.627 7.233 -3.947 1.00 43.22 O ATOM 0 H ASP A 52 -7.334 6.207 0.105 1.00 73.42 H new ATOM 0 HA ASP A 52 -9.999 5.833 -0.702 1.00 42.44 H new ATOM 0 HB2 ASP A 52 -8.488 7.860 -1.020 1.00 33.45 H new ATOM 0 HB3 ASP A 52 -7.694 6.991 -2.318 1.00 33.45 H new ATOM 828 N ALA A 53 -7.779 4.243 -2.593 1.00 3.40 N ATOM 829 CA ALA A 53 -7.623 3.109 -3.517 1.00 0.14 C ATOM 830 C ALA A 53 -8.022 1.782 -2.846 1.00 53.35 C ATOM 831 O ALA A 53 -8.601 0.894 -3.477 1.00 64.11 O ATOM 832 CB ALA A 53 -6.187 3.040 -4.026 1.00 30.21 C ATOM 0 H ALA A 53 -6.904 4.703 -2.341 1.00 3.40 H new ATOM 0 HA ALA A 53 -8.291 3.267 -4.364 1.00 0.14 H new ATOM 0 HB1 ALA A 53 -6.083 2.197 -4.709 1.00 30.21 H new ATOM 0 HB2 ALA A 53 -5.942 3.964 -4.550 1.00 30.21 H new ATOM 0 HB3 ALA A 53 -5.508 2.910 -3.183 1.00 30.21 H new ATOM 838 N LYS A 54 -7.709 1.666 -1.556 1.00 33.03 N ATOM 839 CA LYS A 54 -8.076 0.496 -0.745 1.00 21.44 C ATOM 840 C LYS A 54 -9.582 0.213 -0.817 1.00 22.23 C ATOM 841 O LYS A 54 -9.999 -0.908 -1.101 1.00 11.35 O ATOM 842 CB LYS A 54 -7.620 0.747 0.705 1.00 52.21 C ATOM 843 CG LYS A 54 -8.176 -0.203 1.766 1.00 21.01 C ATOM 844 CD LYS A 54 -7.495 0.043 3.116 1.00 4.34 C ATOM 845 CE LYS A 54 -8.339 -0.420 4.303 1.00 33.25 C ATOM 846 NZ LYS A 54 -8.624 -1.875 4.280 1.00 75.24 N ATOM 0 H LYS A 54 -7.194 2.379 -1.039 1.00 33.03 H new ATOM 0 HA LYS A 54 -7.577 -0.390 -1.137 1.00 21.44 H new ATOM 0 HB2 LYS A 54 -6.532 0.694 0.735 1.00 52.21 H new ATOM 0 HB3 LYS A 54 -7.897 1.765 0.979 1.00 52.21 H new ATOM 0 HG2 LYS A 54 -9.252 -0.059 1.863 1.00 21.01 H new ATOM 0 HG3 LYS A 54 -8.019 -1.236 1.456 1.00 21.01 H new ATOM 0 HD2 LYS A 54 -6.537 -0.477 3.134 1.00 4.34 H new ATOM 0 HD3 LYS A 54 -7.283 1.107 3.221 1.00 4.34 H new ATOM 0 HE2 LYS A 54 -7.820 -0.172 5.229 1.00 33.25 H new ATOM 0 HE3 LYS A 54 -9.281 0.129 4.308 1.00 33.25 H new ATOM 0 HZ1 LYS A 54 -8.856 -2.199 5.241 1.00 75.24 H new ATOM 0 HZ2 LYS A 54 -9.429 -2.061 3.648 1.00 75.24 H new ATOM 0 HZ3 LYS A 54 -7.787 -2.387 3.935 1.00 75.24 H new ATOM 860 N LYS A 55 -10.387 1.244 -0.593 1.00 32.20 N ATOM 861 CA LYS A 55 -11.847 1.110 -0.640 1.00 74.42 C ATOM 862 C LYS A 55 -12.356 0.774 -2.054 1.00 33.40 C ATOM 863 O LYS A 55 -13.411 0.162 -2.211 1.00 32.14 O ATOM 864 CB LYS A 55 -12.498 2.400 -0.136 1.00 2.34 C ATOM 865 CG LYS A 55 -12.128 2.730 1.305 1.00 63.41 C ATOM 866 CD LYS A 55 -12.676 4.085 1.732 1.00 13.13 C ATOM 867 CE LYS A 55 -12.323 4.405 3.179 1.00 31.14 C ATOM 868 NZ LYS A 55 -12.784 5.760 3.570 1.00 44.22 N ATOM 0 H LYS A 55 -10.058 2.185 -0.376 1.00 32.20 H new ATOM 0 HA LYS A 55 -12.125 0.278 0.007 1.00 74.42 H new ATOM 0 HB2 LYS A 55 -12.200 3.227 -0.780 1.00 2.34 H new ATOM 0 HB3 LYS A 55 -13.581 2.309 -0.215 1.00 2.34 H new ATOM 0 HG2 LYS A 55 -12.516 1.956 1.967 1.00 63.41 H new ATOM 0 HG3 LYS A 55 -11.043 2.726 1.412 1.00 63.41 H new ATOM 0 HD2 LYS A 55 -12.276 4.861 1.080 1.00 13.13 H new ATOM 0 HD3 LYS A 55 -13.759 4.094 1.611 1.00 13.13 H new ATOM 0 HE2 LYS A 55 -12.776 3.663 3.837 1.00 31.14 H new ATOM 0 HE3 LYS A 55 -11.244 4.335 3.314 1.00 31.14 H new ATOM 0 HZ1 LYS A 55 -12.526 5.942 4.561 1.00 44.22 H new ATOM 0 HZ2 LYS A 55 -12.333 6.470 2.959 1.00 44.22 H new ATOM 0 HZ3 LYS A 55 -13.817 5.819 3.465 1.00 44.22 H new ATOM 882 N ARG A 56 -11.607 1.178 -3.082 1.00 10.41 N ATOM 883 CA ARG A 56 -11.970 0.858 -4.471 1.00 75.04 C ATOM 884 C ARG A 56 -11.717 -0.630 -4.781 1.00 71.44 C ATOM 885 O ARG A 56 -12.384 -1.222 -5.629 1.00 74.11 O ATOM 886 CB ARG A 56 -11.192 1.744 -5.457 1.00 64.45 C ATOM 887 CG ARG A 56 -11.357 3.242 -5.206 1.00 53.24 C ATOM 888 CD ARG A 56 -10.661 4.082 -6.272 1.00 60.02 C ATOM 889 NE ARG A 56 -10.645 5.500 -5.921 1.00 64.44 N ATOM 890 CZ ARG A 56 -11.101 6.456 -6.678 1.00 31.14 C ATOM 891 NH1 ARG A 56 -11.682 6.195 -7.802 1.00 10.54 N ATOM 892 NH2 ARG A 56 -10.986 7.682 -6.296 1.00 55.25 N ATOM 0 H ARG A 56 -10.751 1.724 -2.984 1.00 10.41 H new ATOM 0 HA ARG A 56 -13.035 1.057 -4.589 1.00 75.04 H new ATOM 0 HB2 ARG A 56 -10.133 1.491 -5.401 1.00 64.45 H new ATOM 0 HB3 ARG A 56 -11.520 1.517 -6.471 1.00 64.45 H new ATOM 0 HG2 ARG A 56 -12.418 3.491 -5.184 1.00 53.24 H new ATOM 0 HG3 ARG A 56 -10.951 3.492 -4.226 1.00 53.24 H new ATOM 0 HD2 ARG A 56 -9.638 3.728 -6.403 1.00 60.02 H new ATOM 0 HD3 ARG A 56 -11.169 3.950 -7.228 1.00 60.02 H new ATOM 0 HE ARG A 56 -10.248 5.760 -5.018 1.00 64.44 H new ATOM 0 HH11 ARG A 56 -11.789 5.228 -8.108 1.00 10.54 H new ATOM 0 HH12 ARG A 56 -12.034 6.956 -8.383 1.00 10.54 H new ATOM 0 HH21 ARG A 56 -10.540 7.899 -5.405 1.00 55.25 H new ATOM 0 HH22 ARG A 56 -11.341 8.435 -6.885 1.00 55.25 H new ATOM 906 N TYR A 57 -10.737 -1.218 -4.094 1.00 64.54 N ATOM 907 CA TYR A 57 -10.471 -2.661 -4.196 1.00 22.31 C ATOM 908 C TYR A 57 -11.496 -3.466 -3.378 1.00 75.44 C ATOM 909 O TYR A 57 -11.921 -4.556 -3.776 1.00 11.12 O ATOM 910 CB TYR A 57 -9.045 -2.963 -3.708 1.00 30.25 C ATOM 911 CG TYR A 57 -8.682 -4.440 -3.704 1.00 11.33 C ATOM 912 CD1 TYR A 57 -8.257 -5.077 -4.864 1.00 64.12 C ATOM 913 CD2 TYR A 57 -8.767 -5.194 -2.537 1.00 44.13 C ATOM 914 CE1 TYR A 57 -7.924 -6.420 -4.861 1.00 62.14 C ATOM 915 CE2 TYR A 57 -8.435 -6.536 -2.527 1.00 11.11 C ATOM 916 CZ TYR A 57 -8.016 -7.144 -3.692 1.00 62.21 C ATOM 917 OH TYR A 57 -7.689 -8.483 -3.684 1.00 62.34 O ATOM 0 H TYR A 57 -10.112 -0.721 -3.460 1.00 64.54 H new ATOM 0 HA TYR A 57 -10.563 -2.958 -5.241 1.00 22.31 H new ATOM 0 HB2 TYR A 57 -8.337 -2.429 -4.341 1.00 30.25 H new ATOM 0 HB3 TYR A 57 -8.929 -2.570 -2.698 1.00 30.25 H new ATOM 0 HD1 TYR A 57 -8.185 -4.514 -5.783 1.00 64.12 H new ATOM 0 HD2 TYR A 57 -9.098 -4.722 -1.624 1.00 44.13 H new ATOM 0 HE1 TYR A 57 -7.593 -6.899 -5.771 1.00 62.14 H new ATOM 0 HE2 TYR A 57 -8.503 -7.105 -1.612 1.00 11.11 H new ATOM 0 HH TYR A 57 -6.827 -8.612 -4.131 1.00 62.34 H new ATOM 927 N GLU A 58 -11.882 -2.920 -2.225 1.00 51.35 N ATOM 928 CA GLU A 58 -12.856 -3.567 -1.339 1.00 65.15 C ATOM 929 C GLU A 58 -14.294 -3.405 -1.862 1.00 64.55 C ATOM 930 O GLU A 58 -15.175 -4.210 -1.550 1.00 14.25 O ATOM 931 CB GLU A 58 -12.734 -2.983 0.075 1.00 34.42 C ATOM 932 CG GLU A 58 -11.316 -3.050 0.635 1.00 60.25 C ATOM 933 CD GLU A 58 -11.184 -2.453 2.026 1.00 23.24 C ATOM 934 OE1 GLU A 58 -11.708 -1.343 2.261 1.00 2.53 O ATOM 935 OE2 GLU A 58 -10.539 -3.086 2.887 1.00 54.25 O ATOM 0 H GLU A 58 -11.534 -2.026 -1.879 1.00 51.35 H new ATOM 0 HA GLU A 58 -12.636 -4.634 -1.313 1.00 65.15 H new ATOM 0 HB2 GLU A 58 -13.063 -1.944 0.061 1.00 34.42 H new ATOM 0 HB3 GLU A 58 -13.407 -3.522 0.742 1.00 34.42 H new ATOM 0 HG2 GLU A 58 -10.994 -4.091 0.663 1.00 60.25 H new ATOM 0 HG3 GLU A 58 -10.641 -2.526 -0.042 1.00 60.25 H new ATOM 942 N ASP A 59 -14.532 -2.353 -2.643 1.00 32.52 N ATOM 943 CA ASP A 59 -15.837 -2.134 -3.278 1.00 54.10 C ATOM 944 C ASP A 59 -15.692 -2.127 -4.811 1.00 31.43 C ATOM 945 O ASP A 59 -15.325 -1.110 -5.404 1.00 51.31 O ATOM 946 CB ASP A 59 -16.452 -0.815 -2.792 1.00 62.40 C ATOM 947 CG ASP A 59 -17.875 -0.620 -3.290 1.00 44.34 C ATOM 948 OD1 ASP A 59 -18.783 -1.316 -2.786 1.00 22.53 O ATOM 949 OD2 ASP A 59 -18.100 0.238 -4.168 1.00 23.40 O ATOM 0 H ASP A 59 -13.838 -1.635 -2.854 1.00 32.52 H new ATOM 0 HA ASP A 59 -16.502 -2.950 -2.997 1.00 54.10 H new ATOM 0 HB2 ASP A 59 -16.445 -0.794 -1.702 1.00 62.40 H new ATOM 0 HB3 ASP A 59 -15.834 0.017 -3.130 1.00 62.40 H new