USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=16 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 180:sc= -0.0972 USER MOD Set 1.2: A 44 HIS : no HD1:sc= -0.0449 X(o=-0.14,f=-0.088) USER MOD Single : A 12 TYR OH : rot 69:sc= 0.869 USER MOD Single : A 15 THR OG1 : rot 29:sc= 0.238 USER MOD Single : A 18 LYS NZ :NH3+ -179:sc= 1.21 (180deg=1.14) USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= -0.1 (180deg=-0.492) USER MOD Single : A 23 GLN : amide:sc= -0.806 K(o=-0.81,f=-0.055) USER MOD Single : A 24 THR OG1 : rot -154:sc= 0.697 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= -1.29! X(o=-1.3!,f=-1.7) USER MOD Single : A 34 HIS : no HE2:sc= 0.818 K(o=0.82,f=-3.1!) USER MOD Single : A 36 LYS NZ :NH3+ -171:sc=-0.00171 (180deg=-0.0981) USER MOD Single : A 39 SER OG : rot -89:sc= 0.608 USER MOD Single : A 46 THR OG1 : rot -86:sc= -0.264 USER MOD Single : A 48 GLN : amide:sc= -1.7 K(o=-1.7,f=-0.58) USER MOD Single : A 51 MET CE :methyl -169:sc= 0 (180deg=-0.00255) USER MOD Single : A 54 LYS NZ :NH3+ 141:sc= 0.247 (180deg=-0.951!) USER MOD Single : A 55 LYS NZ :NH3+ -173:sc=-0.00266 (180deg=-0.0671) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -9.799 -8.869 0.218 1.00 30.22 N ATOM 158 CA GLU A 10 -9.431 -8.021 1.355 1.00 70.22 C ATOM 159 C GLU A 10 -8.130 -7.251 1.078 1.00 11.35 C ATOM 160 O GLU A 10 -7.100 -7.851 0.773 1.00 24.31 O ATOM 161 CB GLU A 10 -9.276 -8.883 2.618 1.00 53.44 C ATOM 162 CG GLU A 10 -10.491 -9.752 2.927 1.00 25.01 C ATOM 163 CD GLU A 10 -10.331 -10.551 4.209 1.00 3.31 C ATOM 164 OE1 GLU A 10 -9.598 -11.566 4.200 1.00 35.54 O ATOM 165 OE2 GLU A 10 -10.927 -10.167 5.237 1.00 74.11 O ATOM 0 HA GLU A 10 -10.226 -7.292 1.509 1.00 70.22 H new ATOM 0 HB2 GLU A 10 -8.403 -9.525 2.503 1.00 53.44 H new ATOM 0 HB3 GLU A 10 -9.082 -8.231 3.470 1.00 53.44 H new ATOM 0 HG2 GLU A 10 -11.374 -9.119 3.007 1.00 25.01 H new ATOM 0 HG3 GLU A 10 -10.663 -10.437 2.096 1.00 25.01 H new ATOM 172 N ALA A 11 -8.187 -5.925 1.179 1.00 64.32 N ATOM 173 CA ALA A 11 -7.013 -5.073 0.954 1.00 63.40 C ATOM 174 C ALA A 11 -6.474 -4.501 2.273 1.00 21.10 C ATOM 175 O ALA A 11 -7.241 -4.217 3.193 1.00 41.43 O ATOM 176 CB ALA A 11 -7.372 -3.940 0.001 1.00 73.44 C ATOM 0 H ALA A 11 -9.036 -5.412 1.416 1.00 64.32 H new ATOM 0 HA ALA A 11 -6.229 -5.687 0.511 1.00 63.40 H new ATOM 0 HB1 ALA A 11 -6.497 -3.311 -0.162 1.00 73.44 H new ATOM 0 HB2 ALA A 11 -7.703 -4.356 -0.951 1.00 73.44 H new ATOM 0 HB3 ALA A 11 -8.174 -3.341 0.433 1.00 73.44 H new ATOM 182 N TYR A 12 -5.160 -4.330 2.360 1.00 70.05 N ATOM 183 CA TYR A 12 -4.530 -3.784 3.573 1.00 25.43 C ATOM 184 C TYR A 12 -3.312 -2.903 3.247 1.00 43.12 C ATOM 185 O TYR A 12 -2.661 -3.072 2.215 1.00 61.54 O ATOM 186 CB TYR A 12 -4.131 -4.922 4.527 1.00 52.25 C ATOM 187 CG TYR A 12 -3.215 -5.969 3.912 1.00 73.41 C ATOM 188 CD1 TYR A 12 -3.734 -7.032 3.177 1.00 4.21 C ATOM 189 CD2 TYR A 12 -1.836 -5.902 4.079 1.00 55.31 C ATOM 190 CE1 TYR A 12 -2.907 -7.990 2.627 1.00 62.33 C ATOM 191 CE2 TYR A 12 -1.004 -6.856 3.527 1.00 61.43 C ATOM 192 CZ TYR A 12 -1.543 -7.897 2.806 1.00 72.54 C ATOM 193 OH TYR A 12 -0.716 -8.849 2.258 1.00 52.32 O ATOM 0 H TYR A 12 -4.505 -4.558 1.612 1.00 70.05 H new ATOM 0 HA TYR A 12 -5.266 -3.148 4.064 1.00 25.43 H new ATOM 0 HB2 TYR A 12 -3.637 -4.492 5.398 1.00 52.25 H new ATOM 0 HB3 TYR A 12 -5.036 -5.414 4.884 1.00 52.25 H new ATOM 0 HD1 TYR A 12 -4.802 -7.108 3.035 1.00 4.21 H new ATOM 0 HD2 TYR A 12 -1.409 -5.091 4.650 1.00 55.31 H new ATOM 0 HE1 TYR A 12 -3.326 -8.808 2.060 1.00 62.33 H new ATOM 0 HE2 TYR A 12 0.065 -6.785 3.661 1.00 61.43 H new ATOM 0 HH TYR A 12 -0.727 -8.769 1.281 1.00 52.32 H new ATOM 203 N ILE A 13 -3.018 -1.954 4.139 1.00 4.34 N ATOM 204 CA ILE A 13 -1.908 -1.008 3.947 1.00 71.03 C ATOM 205 C ILE A 13 -0.627 -1.468 4.671 1.00 51.32 C ATOM 206 O ILE A 13 -0.667 -1.896 5.827 1.00 11.23 O ATOM 207 CB ILE A 13 -2.296 0.408 4.451 1.00 4.45 C ATOM 208 CG1 ILE A 13 -3.563 0.904 3.732 1.00 35.15 C ATOM 209 CG2 ILE A 13 -1.141 1.394 4.252 1.00 52.11 C ATOM 210 CD1 ILE A 13 -4.073 2.241 4.234 1.00 54.22 C ATOM 0 H ILE A 13 -3.535 -1.817 5.008 1.00 4.34 H new ATOM 0 HA ILE A 13 -1.707 -0.974 2.876 1.00 71.03 H new ATOM 0 HB ILE A 13 -2.505 0.346 5.519 1.00 4.45 H new ATOM 0 HG12 ILE A 13 -3.355 0.983 2.665 1.00 35.15 H new ATOM 0 HG13 ILE A 13 -4.350 0.159 3.849 1.00 35.15 H new ATOM 0 HG21 ILE A 13 -1.437 2.379 4.613 1.00 52.11 H new ATOM 0 HG22 ILE A 13 -0.269 1.051 4.809 1.00 52.11 H new ATOM 0 HG23 ILE A 13 -0.893 1.455 3.192 1.00 52.11 H new ATOM 0 HD11 ILE A 13 -4.967 2.521 3.678 1.00 54.22 H new ATOM 0 HD12 ILE A 13 -4.314 2.164 5.294 1.00 54.22 H new ATOM 0 HD13 ILE A 13 -3.304 3.000 4.091 1.00 54.22 H new ATOM 222 N VAL A 14 0.507 -1.373 3.976 1.00 74.33 N ATOM 223 CA VAL A 14 1.815 -1.727 4.539 1.00 10.35 C ATOM 224 C VAL A 14 2.795 -0.545 4.436 1.00 4.55 C ATOM 225 O VAL A 14 2.893 0.104 3.394 1.00 60.33 O ATOM 226 CB VAL A 14 2.419 -2.960 3.818 1.00 55.24 C ATOM 227 CG1 VAL A 14 3.822 -3.264 4.338 1.00 55.40 C ATOM 228 CG2 VAL A 14 1.508 -4.177 3.976 1.00 75.50 C ATOM 0 H VAL A 14 0.547 -1.050 3.009 1.00 74.33 H new ATOM 0 HA VAL A 14 1.660 -1.973 5.590 1.00 10.35 H new ATOM 0 HB VAL A 14 2.497 -2.726 2.756 1.00 55.24 H new ATOM 0 HG11 VAL A 14 4.223 -4.133 3.816 1.00 55.40 H new ATOM 0 HG12 VAL A 14 4.469 -2.405 4.162 1.00 55.40 H new ATOM 0 HG13 VAL A 14 3.777 -3.472 5.407 1.00 55.40 H new ATOM 0 HG21 VAL A 14 1.950 -5.031 3.463 1.00 75.50 H new ATOM 0 HG22 VAL A 14 1.392 -4.410 5.035 1.00 75.50 H new ATOM 0 HG23 VAL A 14 0.532 -3.959 3.543 1.00 75.50 H new ATOM 238 N THR A 15 3.517 -0.270 5.521 1.00 35.30 N ATOM 239 CA THR A 15 4.463 0.854 5.562 1.00 71.20 C ATOM 240 C THR A 15 5.897 0.403 5.259 1.00 20.11 C ATOM 241 O THR A 15 6.429 -0.499 5.912 1.00 11.31 O ATOM 242 CB THR A 15 4.442 1.570 6.939 1.00 23.43 C ATOM 243 OG1 THR A 15 4.867 0.679 7.988 1.00 11.41 O ATOM 244 CG2 THR A 15 3.044 2.093 7.254 1.00 20.24 C ATOM 0 H THR A 15 3.468 -0.808 6.386 1.00 35.30 H new ATOM 0 HA THR A 15 4.139 1.551 4.790 1.00 71.20 H new ATOM 0 HB THR A 15 5.135 2.410 6.885 1.00 23.43 H new ATOM 0 HG1 THR A 15 5.490 0.017 7.622 1.00 11.41 H new ATOM 0 HG21 THR A 15 3.052 2.591 8.223 1.00 20.24 H new ATOM 0 HG22 THR A 15 2.739 2.802 6.484 1.00 20.24 H new ATOM 0 HG23 THR A 15 2.341 1.260 7.280 1.00 20.24 H new ATOM 252 N ILE A 16 6.518 1.036 4.262 1.00 41.21 N ATOM 253 CA ILE A 16 7.900 0.722 3.870 1.00 34.11 C ATOM 254 C ILE A 16 8.783 1.982 3.862 1.00 72.54 C ATOM 255 O ILE A 16 8.286 3.105 3.971 1.00 4.22 O ATOM 256 CB ILE A 16 7.967 0.068 2.463 1.00 75.40 C ATOM 257 CG1 ILE A 16 7.557 1.076 1.374 1.00 41.22 C ATOM 258 CG2 ILE A 16 7.079 -1.176 2.404 1.00 23.21 C ATOM 259 CD1 ILE A 16 7.790 0.578 -0.037 1.00 33.43 C ATOM 0 H ILE A 16 6.086 1.774 3.706 1.00 41.21 H new ATOM 0 HA ILE A 16 8.272 0.017 4.613 1.00 34.11 H new ATOM 0 HB ILE A 16 8.997 -0.236 2.278 1.00 75.40 H new ATOM 0 HG12 ILE A 16 6.501 1.318 1.495 1.00 41.22 H new ATOM 0 HG13 ILE A 16 8.114 2.001 1.520 1.00 41.22 H new ATOM 0 HG21 ILE A 16 7.140 -1.620 1.410 1.00 23.21 H new ATOM 0 HG22 ILE A 16 7.417 -1.900 3.146 1.00 23.21 H new ATOM 0 HG23 ILE A 16 6.047 -0.896 2.614 1.00 23.21 H new ATOM 0 HD11 ILE A 16 7.477 1.342 -0.749 1.00 33.43 H new ATOM 0 HD12 ILE A 16 8.849 0.364 -0.177 1.00 33.43 H new ATOM 0 HD13 ILE A 16 7.211 -0.331 -0.202 1.00 33.43 H new ATOM 271 N GLU A 17 10.092 1.786 3.707 1.00 32.43 N ATOM 272 CA GLU A 17 11.054 2.898 3.647 1.00 51.31 C ATOM 273 C GLU A 17 11.957 2.775 2.407 1.00 74.41 C ATOM 274 O GLU A 17 12.453 1.693 2.098 1.00 33.32 O ATOM 275 CB GLU A 17 11.913 2.921 4.920 1.00 62.13 C ATOM 276 CG GLU A 17 11.128 3.233 6.192 1.00 25.22 C ATOM 277 CD GLU A 17 11.969 3.105 7.452 1.00 2.32 C ATOM 278 OE1 GLU A 17 12.856 3.957 7.675 1.00 42.11 O ATOM 279 OE2 GLU A 17 11.744 2.156 8.235 1.00 43.12 O ATOM 0 H GLU A 17 10.517 0.863 3.620 1.00 32.43 H new ATOM 0 HA GLU A 17 10.494 3.831 3.574 1.00 51.31 H new ATOM 0 HB2 GLU A 17 12.401 1.953 5.034 1.00 62.13 H new ATOM 0 HB3 GLU A 17 12.702 3.664 4.801 1.00 62.13 H new ATOM 0 HG2 GLU A 17 10.730 4.246 6.128 1.00 25.22 H new ATOM 0 HG3 GLU A 17 10.274 2.559 6.261 1.00 25.22 H new ATOM 286 N LYS A 18 12.161 3.884 1.700 1.00 63.42 N ATOM 287 CA LYS A 18 13.006 3.896 0.494 1.00 41.22 C ATOM 288 C LYS A 18 14.162 4.904 0.615 1.00 2.14 C ATOM 289 O LYS A 18 14.085 5.866 1.381 1.00 75.03 O ATOM 290 CB LYS A 18 12.162 4.240 -0.741 1.00 14.51 C ATOM 291 CG LYS A 18 11.034 3.250 -1.034 1.00 21.21 C ATOM 292 CD LYS A 18 10.307 3.597 -2.332 1.00 20.34 C ATOM 293 CE LYS A 18 9.122 2.676 -2.585 1.00 13.14 C ATOM 294 NZ LYS A 18 8.428 3.003 -3.857 1.00 71.01 N ATOM 0 H LYS A 18 11.755 4.790 1.936 1.00 63.42 H new ATOM 0 HA LYS A 18 13.432 2.898 0.388 1.00 41.22 H new ATOM 0 HB2 LYS A 18 11.732 5.232 -0.606 1.00 14.51 H new ATOM 0 HB3 LYS A 18 12.817 4.292 -1.610 1.00 14.51 H new ATOM 0 HG2 LYS A 18 11.442 2.242 -1.103 1.00 21.21 H new ATOM 0 HG3 LYS A 18 10.324 3.251 -0.207 1.00 21.21 H new ATOM 0 HD2 LYS A 18 9.961 4.630 -2.289 1.00 20.34 H new ATOM 0 HD3 LYS A 18 11.004 3.529 -3.167 1.00 20.34 H new ATOM 0 HE2 LYS A 18 9.466 1.642 -2.614 1.00 13.14 H new ATOM 0 HE3 LYS A 18 8.418 2.754 -1.757 1.00 13.14 H new ATOM 0 HZ1 LYS A 18 7.617 2.364 -3.984 1.00 71.01 H new ATOM 0 HZ2 LYS A 18 8.092 3.987 -3.826 1.00 71.01 H new ATOM 0 HZ3 LYS A 18 9.088 2.887 -4.652 1.00 71.01 H new ATOM 308 N GLY A 19 15.214 4.692 -0.174 1.00 63.51 N ATOM 309 CA GLY A 19 16.350 5.613 -0.198 1.00 31.33 C ATOM 310 C GLY A 19 17.562 5.125 0.596 1.00 62.54 C ATOM 311 O GLY A 19 17.921 3.946 0.544 1.00 21.13 O ATOM 0 H GLY A 19 15.304 3.894 -0.803 1.00 63.51 H new ATOM 0 HA2 GLY A 19 16.649 5.778 -1.233 1.00 31.33 H new ATOM 0 HA3 GLY A 19 16.032 6.577 0.200 1.00 31.33 H new ATOM 315 N LYS A 20 18.201 6.038 1.322 1.00 74.14 N ATOM 316 CA LYS A 20 19.446 5.741 2.042 1.00 13.02 C ATOM 317 C LYS A 20 19.183 5.350 3.509 1.00 64.22 C ATOM 318 O LYS A 20 18.168 5.735 4.085 1.00 23.43 O ATOM 319 CB LYS A 20 20.370 6.967 1.966 1.00 11.05 C ATOM 320 CG LYS A 20 20.691 7.383 0.535 1.00 13.22 C ATOM 321 CD LYS A 20 21.457 8.700 0.474 1.00 4.34 C ATOM 322 CE LYS A 20 21.685 9.139 -0.968 1.00 44.52 C ATOM 323 NZ LYS A 20 20.405 9.280 -1.722 1.00 71.04 N ATOM 0 H LYS A 20 17.877 6.999 1.431 1.00 74.14 H new ATOM 0 HA LYS A 20 19.925 4.884 1.568 1.00 13.02 H new ATOM 0 HB2 LYS A 20 19.899 7.802 2.485 1.00 11.05 H new ATOM 0 HB3 LYS A 20 21.299 6.748 2.492 1.00 11.05 H new ATOM 0 HG2 LYS A 20 21.279 6.601 0.055 1.00 13.22 H new ATOM 0 HG3 LYS A 20 19.764 7.478 -0.030 1.00 13.22 H new ATOM 0 HD2 LYS A 20 20.902 9.471 1.008 1.00 4.34 H new ATOM 0 HD3 LYS A 20 22.416 8.589 0.979 1.00 4.34 H new ATOM 0 HE2 LYS A 20 22.217 10.090 -0.977 1.00 44.52 H new ATOM 0 HE3 LYS A 20 22.323 8.412 -1.471 1.00 44.52 H new ATOM 0 HZ1 LYS A 20 20.568 9.843 -2.581 1.00 71.04 H new ATOM 0 HZ2 LYS A 20 20.052 8.338 -1.987 1.00 71.04 H new ATOM 0 HZ3 LYS A 20 19.701 9.758 -1.124 1.00 71.04 H new ATOM 337 N PRO A 21 20.108 4.585 4.139 1.00 42.24 N ATOM 338 CA PRO A 21 19.946 4.113 5.530 1.00 11.11 C ATOM 339 C PRO A 21 19.641 5.250 6.525 1.00 54.12 C ATOM 340 O PRO A 21 20.326 6.276 6.551 1.00 55.42 O ATOM 341 CB PRO A 21 21.302 3.451 5.854 1.00 70.40 C ATOM 342 CG PRO A 21 22.234 3.914 4.780 1.00 72.54 C ATOM 343 CD PRO A 21 21.380 4.120 3.561 1.00 23.25 C ATOM 0 HA PRO A 21 19.096 3.437 5.622 1.00 11.11 H new ATOM 0 HB2 PRO A 21 21.659 3.748 6.840 1.00 70.40 H new ATOM 0 HB3 PRO A 21 21.218 2.364 5.860 1.00 70.40 H new ATOM 0 HG2 PRO A 21 22.735 4.838 5.068 1.00 72.54 H new ATOM 0 HG3 PRO A 21 23.013 3.175 4.592 1.00 72.54 H new ATOM 0 HD2 PRO A 21 21.811 4.857 2.883 1.00 23.25 H new ATOM 0 HD3 PRO A 21 21.255 3.198 2.993 1.00 23.25 H new ATOM 351 N GLY A 22 18.604 5.057 7.341 1.00 64.21 N ATOM 352 CA GLY A 22 18.197 6.080 8.298 1.00 32.24 C ATOM 353 C GLY A 22 17.419 7.218 7.651 1.00 72.30 C ATOM 354 O GLY A 22 16.233 7.414 7.931 1.00 10.31 O ATOM 0 H GLY A 22 18.037 4.209 7.357 1.00 64.21 H new ATOM 0 HA2 GLY A 22 17.584 5.622 9.074 1.00 32.24 H new ATOM 0 HA3 GLY A 22 19.082 6.484 8.789 1.00 32.24 H new ATOM 358 N GLN A 23 18.078 7.960 6.769 1.00 14.41 N ATOM 359 CA GLN A 23 17.441 9.083 6.079 1.00 5.34 C ATOM 360 C GLN A 23 16.598 8.591 4.890 1.00 25.44 C ATOM 361 O GLN A 23 16.963 8.776 3.726 1.00 12.13 O ATOM 362 CB GLN A 23 18.499 10.094 5.607 1.00 63.31 C ATOM 363 CG GLN A 23 19.458 10.546 6.707 1.00 0.34 C ATOM 364 CD GLN A 23 18.759 11.128 7.929 1.00 33.12 C ATOM 365 OE1 GLN A 23 19.249 11.011 9.048 1.00 45.04 O ATOM 366 NE2 GLN A 23 17.618 11.763 7.733 1.00 42.02 N ATOM 0 H GLN A 23 19.053 7.807 6.512 1.00 14.41 H new ATOM 0 HA GLN A 23 16.775 9.580 6.784 1.00 5.34 H new ATOM 0 HB2 GLN A 23 19.076 9.649 4.796 1.00 63.31 H new ATOM 0 HB3 GLN A 23 17.994 10.969 5.197 1.00 63.31 H new ATOM 0 HG2 GLN A 23 20.066 9.697 7.018 1.00 0.34 H new ATOM 0 HG3 GLN A 23 20.139 11.293 6.299 1.00 0.34 H new ATOM 0 HE21 GLN A 23 17.235 11.844 6.791 1.00 42.02 H new ATOM 0 HE22 GLN A 23 17.120 12.172 8.523 1.00 42.02 H new ATOM 375 N THR A 24 15.472 7.952 5.200 1.00 52.02 N ATOM 376 CA THR A 24 14.600 7.355 4.178 1.00 75.31 C ATOM 377 C THR A 24 13.314 8.162 3.971 1.00 20.51 C ATOM 378 O THR A 24 13.023 9.109 4.707 1.00 30.22 O ATOM 379 CB THR A 24 14.179 5.918 4.568 1.00 54.35 C ATOM 380 OG1 THR A 24 13.339 5.956 5.733 1.00 54.50 O ATOM 381 CG2 THR A 24 15.387 5.031 4.847 1.00 14.50 C ATOM 0 H THR A 24 15.136 7.831 6.156 1.00 52.02 H new ATOM 0 HA THR A 24 15.186 7.350 3.259 1.00 75.31 H new ATOM 0 HB THR A 24 13.634 5.494 3.725 1.00 54.35 H new ATOM 0 HG1 THR A 24 13.414 5.108 6.218 1.00 54.50 H new ATOM 0 HG21 THR A 24 15.049 4.031 5.117 1.00 14.50 H new ATOM 0 HG22 THR A 24 16.011 4.975 3.955 1.00 14.50 H new ATOM 0 HG23 THR A 24 15.966 5.453 5.669 1.00 14.50 H new ATOM 389 N VAL A 25 12.548 7.778 2.952 1.00 30.14 N ATOM 390 CA VAL A 25 11.185 8.285 2.757 1.00 61.43 C ATOM 391 C VAL A 25 10.167 7.161 3.001 1.00 75.13 C ATOM 392 O VAL A 25 10.289 6.067 2.440 1.00 25.31 O ATOM 393 CB VAL A 25 10.984 8.866 1.334 1.00 51.14 C ATOM 394 CG1 VAL A 25 9.544 9.342 1.136 1.00 41.11 C ATOM 395 CG2 VAL A 25 11.969 10.004 1.076 1.00 21.03 C ATOM 0 H VAL A 25 12.849 7.111 2.241 1.00 30.14 H new ATOM 0 HA VAL A 25 11.029 9.090 3.475 1.00 61.43 H new ATOM 0 HB VAL A 25 11.178 8.072 0.613 1.00 51.14 H new ATOM 0 HG11 VAL A 25 9.429 9.745 0.130 1.00 41.11 H new ATOM 0 HG12 VAL A 25 8.862 8.503 1.271 1.00 41.11 H new ATOM 0 HG13 VAL A 25 9.314 10.118 1.866 1.00 41.11 H new ATOM 0 HG21 VAL A 25 11.813 10.400 0.072 1.00 21.03 H new ATOM 0 HG22 VAL A 25 11.809 10.796 1.807 1.00 21.03 H new ATOM 0 HG23 VAL A 25 12.989 9.629 1.164 1.00 21.03 H new ATOM 405 N THR A 26 9.174 7.430 3.847 1.00 12.02 N ATOM 406 CA THR A 26 8.173 6.417 4.216 1.00 14.54 C ATOM 407 C THR A 26 7.038 6.334 3.182 1.00 20.51 C ATOM 408 O THR A 26 6.271 7.277 3.004 1.00 61.32 O ATOM 409 CB THR A 26 7.569 6.705 5.616 1.00 71.23 C ATOM 410 OG1 THR A 26 8.619 6.757 6.599 1.00 32.44 O ATOM 411 CG2 THR A 26 6.552 5.636 6.017 1.00 10.02 C ATOM 0 H THR A 26 9.037 8.338 4.292 1.00 12.02 H new ATOM 0 HA THR A 26 8.694 5.460 4.241 1.00 14.54 H new ATOM 0 HB THR A 26 7.056 7.665 5.567 1.00 71.23 H new ATOM 0 HG1 THR A 26 8.233 6.941 7.481 1.00 32.44 H new ATOM 0 HG21 THR A 26 6.149 5.869 7.003 1.00 10.02 H new ATOM 0 HG22 THR A 26 5.741 5.614 5.289 1.00 10.02 H new ATOM 0 HG23 THR A 26 7.040 4.662 6.046 1.00 10.02 H new ATOM 419 N TRP A 27 6.935 5.186 2.515 1.00 11.41 N ATOM 420 CA TRP A 27 5.894 4.958 1.501 1.00 33.01 C ATOM 421 C TRP A 27 4.835 3.960 1.992 1.00 42.31 C ATOM 422 O TRP A 27 5.128 3.061 2.782 1.00 41.13 O ATOM 423 CB TRP A 27 6.524 4.447 0.197 1.00 42.32 C ATOM 424 CG TRP A 27 7.263 5.509 -0.560 1.00 13.43 C ATOM 425 CD1 TRP A 27 8.522 5.974 -0.307 1.00 14.24 C ATOM 426 CD2 TRP A 27 6.783 6.241 -1.694 1.00 53.43 C ATOM 427 NE1 TRP A 27 8.852 6.949 -1.212 1.00 73.11 N ATOM 428 CE2 TRP A 27 7.800 7.135 -2.073 1.00 65.13 C ATOM 429 CE3 TRP A 27 5.591 6.227 -2.423 1.00 15.22 C ATOM 430 CZ2 TRP A 27 7.665 8.006 -3.150 1.00 21.32 C ATOM 431 CZ3 TRP A 27 5.456 7.092 -3.494 1.00 5.23 C ATOM 432 CH2 TRP A 27 6.486 7.973 -3.846 1.00 2.44 C ATOM 0 H TRP A 27 7.560 4.393 2.656 1.00 11.41 H new ATOM 0 HA TRP A 27 5.400 5.912 1.317 1.00 33.01 H new ATOM 0 HB2 TRP A 27 7.209 3.631 0.428 1.00 42.32 H new ATOM 0 HB3 TRP A 27 5.741 4.035 -0.440 1.00 42.32 H new ATOM 0 HD1 TRP A 27 9.163 5.625 0.489 1.00 14.24 H new ATOM 0 HE1 TRP A 27 9.737 7.455 -1.241 1.00 73.11 H new ATOM 0 HE3 TRP A 27 4.790 5.554 -2.155 1.00 15.22 H new ATOM 0 HZ2 TRP A 27 8.460 8.683 -3.427 1.00 21.32 H new ATOM 0 HZ3 TRP A 27 4.541 7.088 -4.068 1.00 5.23 H new ATOM 0 HH2 TRP A 27 6.348 8.640 -4.684 1.00 2.44 H new ATOM 443 N TYR A 28 3.604 4.125 1.513 1.00 44.13 N ATOM 444 CA TYR A 28 2.486 3.259 1.905 1.00 13.55 C ATOM 445 C TYR A 28 2.003 2.409 0.719 1.00 2.55 C ATOM 446 O TYR A 28 1.523 2.939 -0.289 1.00 64.32 O ATOM 447 CB TYR A 28 1.333 4.112 2.453 1.00 23.42 C ATOM 448 CG TYR A 28 1.722 4.947 3.659 1.00 3.11 C ATOM 449 CD1 TYR A 28 2.339 6.185 3.504 1.00 20.43 C ATOM 450 CD2 TYR A 28 1.486 4.493 4.951 1.00 31.15 C ATOM 451 CE1 TYR A 28 2.701 6.945 4.598 1.00 31.04 C ATOM 452 CE2 TYR A 28 1.846 5.248 6.051 1.00 13.23 C ATOM 453 CZ TYR A 28 2.456 6.472 5.870 1.00 72.11 C ATOM 454 OH TYR A 28 2.816 7.230 6.966 1.00 11.23 O ATOM 0 H TYR A 28 3.351 4.855 0.848 1.00 44.13 H new ATOM 0 HA TYR A 28 2.833 2.581 2.685 1.00 13.55 H new ATOM 0 HB2 TYR A 28 0.972 4.772 1.664 1.00 23.42 H new ATOM 0 HB3 TYR A 28 0.504 3.458 2.725 1.00 23.42 H new ATOM 0 HD1 TYR A 28 2.538 6.558 2.510 1.00 20.43 H new ATOM 0 HD2 TYR A 28 1.013 3.533 5.098 1.00 31.15 H new ATOM 0 HE1 TYR A 28 3.174 7.906 4.458 1.00 31.04 H new ATOM 0 HE2 TYR A 28 1.651 4.881 7.048 1.00 13.23 H new ATOM 0 HH TYR A 28 2.573 6.754 7.787 1.00 11.23 H new ATOM 464 N GLN A 29 2.146 1.091 0.841 1.00 1.12 N ATOM 465 CA GLN A 29 1.730 0.162 -0.216 1.00 2.12 C ATOM 466 C GLN A 29 0.383 -0.493 0.098 1.00 51.42 C ATOM 467 O GLN A 29 0.157 -0.973 1.209 1.00 34.22 O ATOM 468 CB GLN A 29 2.781 -0.939 -0.408 1.00 40.34 C ATOM 469 CG GLN A 29 4.165 -0.421 -0.768 1.00 14.22 C ATOM 470 CD GLN A 29 5.142 -1.539 -1.085 1.00 54.21 C ATOM 471 OE1 GLN A 29 5.053 -2.638 -0.545 1.00 62.24 O ATOM 472 NE2 GLN A 29 6.082 -1.271 -1.968 1.00 4.11 N ATOM 0 H GLN A 29 2.547 0.638 1.662 1.00 1.12 H new ATOM 0 HA GLN A 29 1.629 0.747 -1.130 1.00 2.12 H new ATOM 0 HB2 GLN A 29 2.851 -1.523 0.509 1.00 40.34 H new ATOM 0 HB3 GLN A 29 2.443 -1.616 -1.192 1.00 40.34 H new ATOM 0 HG2 GLN A 29 4.088 0.244 -1.628 1.00 14.22 H new ATOM 0 HG3 GLN A 29 4.554 0.172 0.060 1.00 14.22 H new ATOM 0 HE21 GLN A 29 6.129 -0.348 -2.399 1.00 4.11 H new ATOM 0 HE22 GLN A 29 6.763 -1.987 -2.221 1.00 4.11 H new ATOM 481 N LEU A 30 -0.507 -0.518 -0.886 1.00 30.11 N ATOM 482 CA LEU A 30 -1.769 -1.249 -0.758 1.00 62.22 C ATOM 483 C LEU A 30 -1.607 -2.681 -1.289 1.00 20.21 C ATOM 484 O LEU A 30 -1.425 -2.889 -2.491 1.00 72.14 O ATOM 485 CB LEU A 30 -2.894 -0.537 -1.521 1.00 3.44 C ATOM 486 CG LEU A 30 -4.274 -1.202 -1.404 1.00 42.20 C ATOM 487 CD1 LEU A 30 -4.765 -1.169 0.041 1.00 73.15 C ATOM 488 CD2 LEU A 30 -5.278 -0.534 -2.336 1.00 42.23 C ATOM 0 H LEU A 30 -0.382 -0.043 -1.780 1.00 30.11 H new ATOM 0 HA LEU A 30 -2.035 -1.284 0.298 1.00 62.22 H new ATOM 0 HB2 LEU A 30 -2.968 0.488 -1.157 1.00 3.44 H new ATOM 0 HB3 LEU A 30 -2.621 -0.482 -2.575 1.00 3.44 H new ATOM 0 HG LEU A 30 -4.178 -2.245 -1.706 1.00 42.20 H new ATOM 0 HD11 LEU A 30 -5.744 -1.645 0.104 1.00 73.15 H new ATOM 0 HD12 LEU A 30 -4.060 -1.704 0.677 1.00 73.15 H new ATOM 0 HD13 LEU A 30 -4.842 -0.134 0.376 1.00 73.15 H new ATOM 0 HD21 LEU A 30 -6.248 -1.022 -2.236 1.00 42.23 H new ATOM 0 HD22 LEU A 30 -5.373 0.520 -2.074 1.00 42.23 H new ATOM 0 HD23 LEU A 30 -4.932 -0.622 -3.366 1.00 42.23 H new ATOM 500 N ARG A 31 -1.658 -3.660 -0.393 1.00 32.51 N ATOM 501 CA ARG A 31 -1.493 -5.066 -0.773 1.00 73.54 C ATOM 502 C ARG A 31 -2.791 -5.841 -0.510 1.00 33.13 C ATOM 503 O ARG A 31 -3.538 -5.507 0.407 1.00 42.02 O ATOM 504 CB ARG A 31 -0.324 -5.682 0.011 1.00 2.24 C ATOM 505 CG ARG A 31 0.878 -4.744 0.142 1.00 42.33 C ATOM 506 CD ARG A 31 2.120 -5.465 0.650 1.00 52.13 C ATOM 507 NE ARG A 31 2.699 -6.323 -0.376 1.00 61.44 N ATOM 508 CZ ARG A 31 3.800 -6.998 -0.227 1.00 33.31 C ATOM 509 NH1 ARG A 31 4.467 -6.935 0.878 1.00 42.42 N ATOM 510 NH2 ARG A 31 4.233 -7.735 -1.189 1.00 64.23 N ATOM 0 H ARG A 31 -1.812 -3.510 0.604 1.00 32.51 H new ATOM 0 HA ARG A 31 -1.269 -5.126 -1.838 1.00 73.54 H new ATOM 0 HB2 ARG A 31 -0.670 -5.960 1.007 1.00 2.24 H new ATOM 0 HB3 ARG A 31 -0.007 -6.600 -0.484 1.00 2.24 H new ATOM 0 HG2 ARG A 31 1.093 -4.294 -0.827 1.00 42.33 H new ATOM 0 HG3 ARG A 31 0.629 -3.930 0.823 1.00 42.33 H new ATOM 0 HD2 ARG A 31 2.860 -4.733 0.973 1.00 52.13 H new ATOM 0 HD3 ARG A 31 1.862 -6.064 1.523 1.00 52.13 H new ATOM 0 HE ARG A 31 2.209 -6.399 -1.268 1.00 61.44 H new ATOM 0 HH11 ARG A 31 4.131 -6.351 1.644 1.00 42.42 H new ATOM 0 HH12 ARG A 31 5.330 -7.469 0.984 1.00 42.42 H new ATOM 0 HH21 ARG A 31 3.713 -7.788 -2.065 1.00 64.23 H new ATOM 0 HH22 ARG A 31 5.096 -8.266 -1.076 1.00 64.23 H new ATOM 524 N ALA A 32 -3.069 -6.863 -1.314 1.00 32.32 N ATOM 525 CA ALA A 32 -4.340 -7.594 -1.205 1.00 73.52 C ATOM 526 C ALA A 32 -4.154 -9.057 -0.771 1.00 41.41 C ATOM 527 O ALA A 32 -3.072 -9.629 -0.887 1.00 50.41 O ATOM 528 CB ALA A 32 -5.093 -7.519 -2.524 1.00 70.14 C ATOM 0 H ALA A 32 -2.443 -7.206 -2.043 1.00 32.32 H new ATOM 0 HA ALA A 32 -4.923 -7.112 -0.421 1.00 73.52 H new ATOM 0 HB1 ALA A 32 -6.034 -8.062 -2.437 1.00 70.14 H new ATOM 0 HB2 ALA A 32 -5.297 -6.476 -2.768 1.00 70.14 H new ATOM 0 HB3 ALA A 32 -4.488 -7.964 -3.314 1.00 70.14 H new ATOM 534 N ASP A 33 -5.240 -9.650 -0.274 1.00 55.42 N ATOM 535 CA ASP A 33 -5.233 -11.022 0.242 1.00 43.43 C ATOM 536 C ASP A 33 -5.091 -12.075 -0.880 1.00 63.53 C ATOM 537 O ASP A 33 -4.447 -13.114 -0.693 1.00 34.23 O ATOM 538 CB ASP A 33 -6.522 -11.261 1.041 1.00 73.25 C ATOM 539 CG ASP A 33 -6.566 -12.635 1.682 1.00 70.33 C ATOM 540 OD1 ASP A 33 -5.914 -12.831 2.727 1.00 4.51 O ATOM 541 OD2 ASP A 33 -7.237 -13.531 1.138 1.00 40.33 O ATOM 0 H ASP A 33 -6.150 -9.194 -0.217 1.00 55.42 H new ATOM 0 HA ASP A 33 -4.362 -11.136 0.887 1.00 43.43 H new ATOM 0 HB2 ASP A 33 -6.611 -10.500 1.816 1.00 73.25 H new ATOM 0 HB3 ASP A 33 -7.381 -11.145 0.380 1.00 73.25 H new ATOM 546 N HIS A 34 -5.701 -11.807 -2.036 1.00 71.21 N ATOM 547 CA HIS A 34 -5.657 -12.731 -3.181 1.00 42.24 C ATOM 548 C HIS A 34 -5.428 -11.976 -4.508 1.00 23.44 C ATOM 549 O HIS A 34 -5.731 -10.788 -4.600 1.00 74.34 O ATOM 550 CB HIS A 34 -6.947 -13.567 -3.254 1.00 64.21 C ATOM 551 CG HIS A 34 -7.007 -14.672 -2.244 1.00 63.14 C ATOM 552 ND1 HIS A 34 -5.980 -15.576 -2.060 1.00 10.31 N ATOM 553 CD2 HIS A 34 -7.975 -15.030 -1.366 1.00 2.32 C ATOM 554 CE1 HIS A 34 -6.312 -16.436 -1.123 1.00 61.44 C ATOM 555 NE2 HIS A 34 -7.515 -16.129 -0.683 1.00 62.33 N ATOM 0 H HIS A 34 -6.235 -10.955 -2.209 1.00 71.21 H new ATOM 0 HA HIS A 34 -4.813 -13.404 -3.030 1.00 42.24 H new ATOM 0 HB2 HIS A 34 -7.804 -12.909 -3.111 1.00 64.21 H new ATOM 0 HB3 HIS A 34 -7.036 -13.994 -4.253 1.00 64.21 H new ATOM 0 HD1 HIS A 34 -5.098 -15.577 -2.573 1.00 10.31 H new ATOM 0 HD2 HIS A 34 -8.929 -14.543 -1.229 1.00 2.32 H new ATOM 0 HE1 HIS A 34 -5.702 -17.256 -0.773 1.00 61.44 H new ATOM 564 N PRO A 35 -4.901 -12.646 -5.572 1.00 12.13 N ATOM 565 CA PRO A 35 -4.562 -14.097 -5.583 1.00 54.23 C ATOM 566 C PRO A 35 -3.507 -14.498 -4.535 1.00 34.14 C ATOM 567 O PRO A 35 -3.696 -15.467 -3.795 1.00 55.22 O ATOM 568 CB PRO A 35 -4.028 -14.336 -7.007 1.00 34.54 C ATOM 569 CG PRO A 35 -3.639 -12.984 -7.507 1.00 51.44 C ATOM 570 CD PRO A 35 -4.602 -12.018 -6.874 1.00 2.41 C ATOM 0 HA PRO A 35 -5.432 -14.701 -5.326 1.00 54.23 H new ATOM 0 HB2 PRO A 35 -3.175 -15.014 -7.000 1.00 34.54 H new ATOM 0 HB3 PRO A 35 -4.789 -14.788 -7.643 1.00 34.54 H new ATOM 0 HG2 PRO A 35 -2.611 -12.747 -7.233 1.00 51.44 H new ATOM 0 HG3 PRO A 35 -3.698 -12.938 -8.594 1.00 51.44 H new ATOM 0 HD2 PRO A 35 -4.159 -11.029 -6.752 1.00 2.41 H new ATOM 0 HD3 PRO A 35 -5.501 -11.892 -7.477 1.00 2.41 H new ATOM 578 N LYS A 36 -2.412 -13.747 -4.466 1.00 44.23 N ATOM 579 CA LYS A 36 -1.380 -13.965 -3.444 1.00 0.43 C ATOM 580 C LYS A 36 -1.328 -12.782 -2.463 1.00 74.21 C ATOM 581 O LYS A 36 -1.614 -11.648 -2.839 1.00 72.43 O ATOM 582 CB LYS A 36 -0.006 -14.159 -4.101 1.00 21.22 C ATOM 583 CG LYS A 36 0.100 -15.410 -4.972 1.00 13.23 C ATOM 584 CD LYS A 36 1.536 -15.653 -5.422 1.00 32.55 C ATOM 585 CE LYS A 36 1.662 -16.885 -6.315 1.00 24.21 C ATOM 586 NZ LYS A 36 1.238 -18.136 -5.623 1.00 14.11 N ATOM 0 H LYS A 36 -2.211 -12.978 -5.106 1.00 44.23 H new ATOM 0 HA LYS A 36 -1.638 -14.868 -2.890 1.00 0.43 H new ATOM 0 HB2 LYS A 36 0.219 -13.285 -4.712 1.00 21.22 H new ATOM 0 HB3 LYS A 36 0.754 -14.207 -3.321 1.00 21.22 H new ATOM 0 HG2 LYS A 36 -0.260 -16.275 -4.415 1.00 13.23 H new ATOM 0 HG3 LYS A 36 -0.544 -15.303 -5.845 1.00 13.23 H new ATOM 0 HD2 LYS A 36 1.899 -14.778 -5.961 1.00 32.55 H new ATOM 0 HD3 LYS A 36 2.173 -15.775 -4.546 1.00 32.55 H new ATOM 0 HE2 LYS A 36 1.056 -16.745 -7.210 1.00 24.21 H new ATOM 0 HE3 LYS A 36 2.696 -16.988 -6.644 1.00 24.21 H new ATOM 0 HZ1 LYS A 36 1.483 -18.958 -6.211 1.00 14.11 H new ATOM 0 HZ2 LYS A 36 1.725 -18.208 -4.707 1.00 14.11 H new ATOM 0 HZ3 LYS A 36 0.210 -18.116 -5.468 1.00 14.11 H new ATOM 600 N PRO A 37 -0.944 -13.024 -1.192 1.00 70.43 N ATOM 601 CA PRO A 37 -0.870 -11.953 -0.177 1.00 45.31 C ATOM 602 C PRO A 37 0.215 -10.910 -0.496 1.00 25.22 C ATOM 603 O PRO A 37 0.150 -9.767 -0.046 1.00 5.25 O ATOM 604 CB PRO A 37 -0.544 -12.711 1.120 1.00 60.51 C ATOM 605 CG PRO A 37 0.096 -13.983 0.672 1.00 22.32 C ATOM 606 CD PRO A 37 -0.550 -14.335 -0.644 1.00 41.12 C ATOM 0 HA PRO A 37 -1.794 -11.378 -0.123 1.00 45.31 H new ATOM 0 HB2 PRO A 37 0.127 -12.134 1.757 1.00 60.51 H new ATOM 0 HB3 PRO A 37 -1.446 -12.906 1.701 1.00 60.51 H new ATOM 0 HG2 PRO A 37 1.173 -13.858 0.557 1.00 22.32 H new ATOM 0 HG3 PRO A 37 -0.056 -14.775 1.405 1.00 22.32 H new ATOM 0 HD2 PRO A 37 0.143 -14.855 -1.305 1.00 41.12 H new ATOM 0 HD3 PRO A 37 -1.411 -14.989 -0.507 1.00 41.12 H new ATOM 614 N ASP A 38 1.205 -11.309 -1.292 1.00 20.41 N ATOM 615 CA ASP A 38 2.287 -10.410 -1.701 1.00 41.20 C ATOM 616 C ASP A 38 1.810 -9.422 -2.788 1.00 62.50 C ATOM 617 O ASP A 38 2.509 -8.458 -3.117 1.00 25.14 O ATOM 618 CB ASP A 38 3.475 -11.244 -2.204 1.00 0.02 C ATOM 619 CG ASP A 38 4.705 -10.406 -2.512 1.00 33.14 C ATOM 620 OD1 ASP A 38 5.448 -10.062 -1.569 1.00 64.43 O ATOM 621 OD2 ASP A 38 4.936 -10.089 -3.698 1.00 25.44 O ATOM 0 H ASP A 38 1.282 -12.254 -1.669 1.00 20.41 H new ATOM 0 HA ASP A 38 2.601 -9.819 -0.841 1.00 41.20 H new ATOM 0 HB2 ASP A 38 3.731 -11.991 -1.452 1.00 0.02 H new ATOM 0 HB3 ASP A 38 3.177 -11.785 -3.102 1.00 0.02 H new ATOM 626 N SER A 39 0.603 -9.651 -3.313 1.00 11.15 N ATOM 627 CA SER A 39 0.054 -8.841 -4.415 1.00 32.21 C ATOM 628 C SER A 39 0.067 -7.336 -4.095 1.00 13.34 C ATOM 629 O SER A 39 -0.588 -6.873 -3.161 1.00 43.03 O ATOM 630 CB SER A 39 -1.381 -9.283 -4.744 1.00 63.20 C ATOM 631 OG SER A 39 -2.266 -9.038 -3.657 1.00 21.22 O ATOM 0 H SER A 39 -0.019 -10.394 -2.994 1.00 11.15 H new ATOM 0 HA SER A 39 0.698 -9.005 -5.279 1.00 32.21 H new ATOM 0 HB2 SER A 39 -1.733 -8.751 -5.628 1.00 63.20 H new ATOM 0 HB3 SER A 39 -1.388 -10.345 -4.988 1.00 63.20 H new ATOM 0 HG SER A 39 -2.278 -9.817 -3.063 1.00 21.22 H new ATOM 637 N LEU A 40 0.829 -6.577 -4.877 1.00 25.14 N ATOM 638 CA LEU A 40 0.886 -5.122 -4.726 1.00 64.03 C ATOM 639 C LEU A 40 -0.094 -4.429 -5.688 1.00 31.42 C ATOM 640 O LEU A 40 0.032 -4.543 -6.909 1.00 21.10 O ATOM 641 CB LEU A 40 2.318 -4.625 -4.976 1.00 42.54 C ATOM 642 CG LEU A 40 2.512 -3.103 -4.886 1.00 4.33 C ATOM 643 CD1 LEU A 40 2.100 -2.585 -3.513 1.00 14.24 C ATOM 644 CD2 LEU A 40 3.960 -2.728 -5.196 1.00 1.11 C ATOM 0 H LEU A 40 1.418 -6.944 -5.624 1.00 25.14 H new ATOM 0 HA LEU A 40 0.593 -4.871 -3.707 1.00 64.03 H new ATOM 0 HB2 LEU A 40 2.981 -5.102 -4.255 1.00 42.54 H new ATOM 0 HB3 LEU A 40 2.632 -4.956 -5.966 1.00 42.54 H new ATOM 0 HG LEU A 40 1.870 -2.632 -5.630 1.00 4.33 H new ATOM 0 HD11 LEU A 40 2.246 -1.506 -3.473 1.00 14.24 H new ATOM 0 HD12 LEU A 40 1.049 -2.816 -3.337 1.00 14.24 H new ATOM 0 HD13 LEU A 40 2.710 -3.063 -2.746 1.00 14.24 H new ATOM 0 HD21 LEU A 40 4.078 -1.647 -5.127 1.00 1.11 H new ATOM 0 HD22 LEU A 40 4.623 -3.212 -4.479 1.00 1.11 H new ATOM 0 HD23 LEU A 40 4.213 -3.058 -6.204 1.00 1.11 H new ATOM 656 N ILE A 41 -1.072 -3.719 -5.131 1.00 31.11 N ATOM 657 CA ILE A 41 -2.042 -2.969 -5.937 1.00 54.43 C ATOM 658 C ILE A 41 -1.437 -1.647 -6.435 1.00 14.32 C ATOM 659 O ILE A 41 -1.424 -1.369 -7.637 1.00 41.11 O ATOM 660 CB ILE A 41 -3.333 -2.674 -5.128 1.00 71.43 C ATOM 661 CG1 ILE A 41 -3.961 -3.983 -4.611 1.00 11.11 C ATOM 662 CG2 ILE A 41 -4.339 -1.889 -5.970 1.00 74.53 C ATOM 663 CD1 ILE A 41 -4.348 -4.960 -5.705 1.00 2.52 C ATOM 0 H ILE A 41 -1.217 -3.645 -4.124 1.00 31.11 H new ATOM 0 HA ILE A 41 -2.298 -3.589 -6.796 1.00 54.43 H new ATOM 0 HB ILE A 41 -3.061 -2.061 -4.269 1.00 71.43 H new ATOM 0 HG12 ILE A 41 -3.256 -4.470 -3.937 1.00 11.11 H new ATOM 0 HG13 ILE A 41 -4.848 -3.741 -4.025 1.00 11.11 H new ATOM 0 HG21 ILE A 41 -5.235 -1.695 -5.380 1.00 74.53 H new ATOM 0 HG22 ILE A 41 -3.895 -0.942 -6.278 1.00 74.53 H new ATOM 0 HG23 ILE A 41 -4.605 -2.469 -6.854 1.00 74.53 H new ATOM 0 HD11 ILE A 41 -4.782 -5.854 -5.257 1.00 2.52 H new ATOM 0 HD12 ILE A 41 -5.078 -4.494 -6.367 1.00 2.52 H new ATOM 0 HD13 ILE A 41 -3.462 -5.235 -6.278 1.00 2.52 H new ATOM 675 N SER A 42 -0.921 -0.839 -5.505 1.00 22.11 N ATOM 676 CA SER A 42 -0.293 0.447 -5.853 1.00 12.13 C ATOM 677 C SER A 42 0.458 1.056 -4.657 1.00 74.04 C ATOM 678 O SER A 42 0.225 0.684 -3.503 1.00 40.52 O ATOM 679 CB SER A 42 -1.342 1.448 -6.364 1.00 34.34 C ATOM 680 OG SER A 42 -0.739 2.674 -6.751 1.00 21.42 O ATOM 0 H SER A 42 -0.924 -1.048 -4.507 1.00 22.11 H new ATOM 0 HA SER A 42 0.428 0.245 -6.645 1.00 12.13 H new ATOM 0 HB2 SER A 42 -1.875 1.018 -7.212 1.00 34.34 H new ATOM 0 HB3 SER A 42 -2.081 1.634 -5.584 1.00 34.34 H new ATOM 0 HG SER A 42 -1.429 3.291 -7.073 1.00 21.42 H new ATOM 686 N GLU A 43 1.351 2.003 -4.948 1.00 72.34 N ATOM 687 CA GLU A 43 2.159 2.677 -3.921 1.00 1.01 C ATOM 688 C GLU A 43 1.839 4.181 -3.871 1.00 65.32 C ATOM 689 O GLU A 43 1.675 4.825 -4.906 1.00 0.55 O ATOM 690 CB GLU A 43 3.655 2.482 -4.215 1.00 63.22 C ATOM 691 CG GLU A 43 4.105 1.025 -4.212 1.00 64.33 C ATOM 692 CD GLU A 43 5.569 0.859 -4.591 1.00 22.12 C ATOM 693 OE1 GLU A 43 6.442 1.039 -3.715 1.00 22.32 O ATOM 694 OE2 GLU A 43 5.856 0.543 -5.771 1.00 34.34 O ATOM 0 H GLU A 43 1.537 2.326 -5.897 1.00 72.34 H new ATOM 0 HA GLU A 43 1.916 2.235 -2.955 1.00 1.01 H new ATOM 0 HB2 GLU A 43 3.883 2.920 -5.187 1.00 63.22 H new ATOM 0 HB3 GLU A 43 4.235 3.032 -3.474 1.00 63.22 H new ATOM 0 HG2 GLU A 43 3.941 0.601 -3.221 1.00 64.33 H new ATOM 0 HG3 GLU A 43 3.488 0.457 -4.908 1.00 64.33 H new ATOM 701 N HIS A 44 1.738 4.732 -2.663 1.00 54.24 N ATOM 702 CA HIS A 44 1.477 6.169 -2.480 1.00 64.44 C ATOM 703 C HIS A 44 2.248 6.722 -1.270 1.00 50.44 C ATOM 704 O HIS A 44 2.460 6.014 -0.285 1.00 33.32 O ATOM 705 CB HIS A 44 -0.030 6.429 -2.308 1.00 42.11 C ATOM 706 CG HIS A 44 -0.835 6.139 -3.541 1.00 71.31 C ATOM 707 ND1 HIS A 44 -1.700 5.071 -3.649 1.00 22.11 N ATOM 708 CD2 HIS A 44 -0.917 6.801 -4.721 1.00 52.20 C ATOM 709 CE1 HIS A 44 -2.267 5.085 -4.839 1.00 71.22 C ATOM 710 NE2 HIS A 44 -1.812 6.122 -5.508 1.00 44.25 N ATOM 0 H HIS A 44 1.832 4.209 -1.792 1.00 54.24 H new ATOM 0 HA HIS A 44 1.824 6.686 -3.375 1.00 64.44 H new ATOM 0 HB2 HIS A 44 -0.404 5.817 -1.488 1.00 42.11 H new ATOM 0 HB3 HIS A 44 -0.180 7.470 -2.023 1.00 42.11 H new ATOM 0 HD2 HIS A 44 -0.378 7.697 -4.991 1.00 52.20 H new ATOM 0 HE1 HIS A 44 -2.985 4.365 -5.204 1.00 71.22 H new ATOM 0 HE2 HIS A 44 -2.081 6.379 -6.458 1.00 44.25 H new ATOM 719 N PRO A 45 2.680 7.999 -1.326 1.00 3.53 N ATOM 720 CA PRO A 45 3.459 8.623 -0.238 1.00 12.04 C ATOM 721 C PRO A 45 2.595 9.039 0.968 1.00 52.31 C ATOM 722 O PRO A 45 3.112 9.514 1.984 1.00 33.12 O ATOM 723 CB PRO A 45 4.066 9.852 -0.922 1.00 2.40 C ATOM 724 CG PRO A 45 3.058 10.234 -1.957 1.00 43.14 C ATOM 725 CD PRO A 45 2.457 8.939 -2.449 1.00 61.31 C ATOM 0 HA PRO A 45 4.191 7.936 0.186 1.00 12.04 H new ATOM 0 HB2 PRO A 45 4.232 10.661 -0.211 1.00 2.40 H new ATOM 0 HB3 PRO A 45 5.031 9.620 -1.373 1.00 2.40 H new ATOM 0 HG2 PRO A 45 2.292 10.884 -1.535 1.00 43.14 H new ATOM 0 HG3 PRO A 45 3.526 10.782 -2.774 1.00 43.14 H new ATOM 0 HD2 PRO A 45 1.396 9.050 -2.674 1.00 61.31 H new ATOM 0 HD3 PRO A 45 2.942 8.594 -3.362 1.00 61.31 H new ATOM 733 N THR A 46 1.278 8.873 0.844 1.00 53.12 N ATOM 734 CA THR A 46 0.340 9.217 1.922 1.00 72.53 C ATOM 735 C THR A 46 -0.596 8.042 2.239 1.00 2.45 C ATOM 736 O THR A 46 -1.003 7.296 1.341 1.00 33.33 O ATOM 737 CB THR A 46 -0.531 10.444 1.556 1.00 64.43 C ATOM 738 OG1 THR A 46 -1.457 10.101 0.513 1.00 74.04 O ATOM 739 CG2 THR A 46 0.327 11.622 1.103 1.00 20.11 C ATOM 0 H THR A 46 0.832 8.501 0.006 1.00 53.12 H new ATOM 0 HA THR A 46 0.950 9.453 2.794 1.00 72.53 H new ATOM 0 HB THR A 46 -1.077 10.739 2.452 1.00 64.43 H new ATOM 0 HG1 THR A 46 -1.024 10.214 -0.359 1.00 74.04 H new ATOM 0 HG21 THR A 46 -0.316 12.466 0.854 1.00 20.11 H new ATOM 0 HG22 THR A 46 1.006 11.908 1.906 1.00 20.11 H new ATOM 0 HG23 THR A 46 0.905 11.335 0.225 1.00 20.11 H new ATOM 747 N ALA A 47 -0.938 7.884 3.514 1.00 44.10 N ATOM 748 CA ALA A 47 -1.869 6.834 3.934 1.00 52.13 C ATOM 749 C ALA A 47 -3.277 7.090 3.380 1.00 1.53 C ATOM 750 O ALA A 47 -4.006 6.153 3.051 1.00 4.33 O ATOM 751 CB ALA A 47 -1.901 6.739 5.456 1.00 41.11 C ATOM 0 H ALA A 47 -0.587 8.466 4.275 1.00 44.10 H new ATOM 0 HA ALA A 47 -1.519 5.884 3.529 1.00 52.13 H new ATOM 0 HB1 ALA A 47 -2.596 5.955 5.757 1.00 41.11 H new ATOM 0 HB2 ALA A 47 -0.904 6.502 5.827 1.00 41.11 H new ATOM 0 HB3 ALA A 47 -2.226 7.692 5.873 1.00 41.11 H new ATOM 757 N GLN A 48 -3.643 8.367 3.266 1.00 51.44 N ATOM 758 CA GLN A 48 -4.953 8.767 2.739 1.00 24.22 C ATOM 759 C GLN A 48 -5.194 8.170 1.339 1.00 61.34 C ATOM 760 O GLN A 48 -6.214 7.524 1.098 1.00 32.10 O ATOM 761 CB GLN A 48 -5.047 10.307 2.709 1.00 2.42 C ATOM 762 CG GLN A 48 -6.470 10.873 2.620 1.00 75.03 C ATOM 763 CD GLN A 48 -7.105 10.737 1.241 1.00 63.30 C ATOM 764 OE1 GLN A 48 -6.958 11.607 0.386 1.00 53.34 O ATOM 765 NE2 GLN A 48 -7.831 9.661 1.014 1.00 21.31 N ATOM 0 H GLN A 48 -3.046 9.150 3.533 1.00 51.44 H new ATOM 0 HA GLN A 48 -5.732 8.377 3.395 1.00 24.22 H new ATOM 0 HB2 GLN A 48 -4.572 10.702 3.607 1.00 2.42 H new ATOM 0 HB3 GLN A 48 -4.473 10.674 1.858 1.00 2.42 H new ATOM 0 HG2 GLN A 48 -7.099 10.364 3.350 1.00 75.03 H new ATOM 0 HG3 GLN A 48 -6.449 11.927 2.897 1.00 75.03 H new ATOM 0 HE21 GLN A 48 -7.936 8.954 1.742 1.00 21.31 H new ATOM 0 HE22 GLN A 48 -8.287 9.535 0.111 1.00 21.31 H new ATOM 774 N GLU A 49 -4.243 8.374 0.424 1.00 54.13 N ATOM 775 CA GLU A 49 -4.340 7.806 -0.930 1.00 51.34 C ATOM 776 C GLU A 49 -4.457 6.273 -0.892 1.00 62.21 C ATOM 777 O GLU A 49 -5.226 5.675 -1.647 1.00 62.44 O ATOM 778 CB GLU A 49 -3.121 8.205 -1.771 1.00 53.01 C ATOM 779 CG GLU A 49 -3.022 9.696 -2.064 1.00 74.01 C ATOM 780 CD GLU A 49 -1.792 10.029 -2.894 1.00 44.35 C ATOM 781 OE1 GLU A 49 -1.866 9.918 -4.135 1.00 52.43 O ATOM 782 OE2 GLU A 49 -0.742 10.373 -2.307 1.00 11.30 O ATOM 0 H GLU A 49 -3.401 8.924 0.591 1.00 54.13 H new ATOM 0 HA GLU A 49 -5.244 8.210 -1.387 1.00 51.34 H new ATOM 0 HB2 GLU A 49 -2.217 7.888 -1.252 1.00 53.01 H new ATOM 0 HB3 GLU A 49 -3.153 7.662 -2.716 1.00 53.01 H new ATOM 0 HG2 GLU A 49 -3.917 10.022 -2.594 1.00 74.01 H new ATOM 0 HG3 GLU A 49 -2.988 10.249 -1.125 1.00 74.01 H new ATOM 789 N ALA A 50 -3.686 5.641 -0.009 1.00 62.55 N ATOM 790 CA ALA A 50 -3.731 4.183 0.157 1.00 33.14 C ATOM 791 C ALA A 50 -5.124 3.716 0.615 1.00 53.34 C ATOM 792 O ALA A 50 -5.622 2.680 0.172 1.00 63.02 O ATOM 793 CB ALA A 50 -2.661 3.737 1.147 1.00 21.43 C ATOM 0 H ALA A 50 -3.021 6.113 0.604 1.00 62.55 H new ATOM 0 HA ALA A 50 -3.531 3.722 -0.810 1.00 33.14 H new ATOM 0 HB1 ALA A 50 -2.702 2.654 1.264 1.00 21.43 H new ATOM 0 HB2 ALA A 50 -1.678 4.025 0.774 1.00 21.43 H new ATOM 0 HB3 ALA A 50 -2.837 4.213 2.112 1.00 21.43 H new ATOM 799 N MET A 51 -5.747 4.496 1.498 1.00 61.25 N ATOM 800 CA MET A 51 -7.112 4.215 1.962 1.00 35.50 C ATOM 801 C MET A 51 -8.128 4.421 0.830 1.00 43.22 C ATOM 802 O MET A 51 -9.036 3.613 0.642 1.00 74.20 O ATOM 803 CB MET A 51 -7.465 5.114 3.155 1.00 5.04 C ATOM 804 CG MET A 51 -6.570 4.905 4.371 1.00 71.43 C ATOM 805 SD MET A 51 -6.978 6.009 5.735 1.00 22.50 S ATOM 806 CE MET A 51 -5.751 5.512 6.941 1.00 33.24 C ATOM 0 H MET A 51 -5.329 5.331 1.909 1.00 61.25 H new ATOM 0 HA MET A 51 -7.155 3.173 2.278 1.00 35.50 H new ATOM 0 HB2 MET A 51 -7.401 6.157 2.843 1.00 5.04 H new ATOM 0 HB3 MET A 51 -8.500 4.930 3.442 1.00 5.04 H new ATOM 0 HG2 MET A 51 -6.657 3.872 4.707 1.00 71.43 H new ATOM 0 HG3 MET A 51 -5.530 5.060 4.082 1.00 71.43 H new ATOM 0 HE1 MET A 51 -5.988 5.958 7.907 1.00 33.24 H new ATOM 0 HE2 MET A 51 -5.751 4.426 7.034 1.00 33.24 H new ATOM 0 HE3 MET A 51 -4.766 5.849 6.618 1.00 33.24 H new ATOM 816 N ASP A 52 -7.960 5.509 0.082 1.00 4.42 N ATOM 817 CA ASP A 52 -8.811 5.810 -1.074 1.00 51.41 C ATOM 818 C ASP A 52 -8.831 4.639 -2.071 1.00 51.42 C ATOM 819 O ASP A 52 -9.887 4.247 -2.579 1.00 74.21 O ATOM 820 CB ASP A 52 -8.311 7.090 -1.751 1.00 22.12 C ATOM 821 CG ASP A 52 -9.118 7.459 -2.983 1.00 41.20 C ATOM 822 OD1 ASP A 52 -10.303 7.836 -2.834 1.00 14.13 O ATOM 823 OD2 ASP A 52 -8.573 7.373 -4.102 1.00 40.10 O ATOM 0 H ASP A 52 -7.235 6.205 0.256 1.00 4.42 H new ATOM 0 HA ASP A 52 -9.834 5.960 -0.728 1.00 51.41 H new ATOM 0 HB2 ASP A 52 -8.351 7.912 -1.037 1.00 22.12 H new ATOM 0 HB3 ASP A 52 -7.266 6.962 -2.032 1.00 22.12 H new ATOM 828 N ALA A 53 -7.657 4.077 -2.338 1.00 52.34 N ATOM 829 CA ALA A 53 -7.541 2.906 -3.208 1.00 71.14 C ATOM 830 C ALA A 53 -8.125 1.643 -2.540 1.00 0.43 C ATOM 831 O ALA A 53 -8.764 0.824 -3.201 1.00 61.40 O ATOM 832 CB ALA A 53 -6.083 2.683 -3.591 1.00 11.45 C ATOM 0 H ALA A 53 -6.769 4.412 -1.965 1.00 52.34 H new ATOM 0 HA ALA A 53 -8.122 3.097 -4.110 1.00 71.14 H new ATOM 0 HB1 ALA A 53 -6.006 1.809 -4.238 1.00 11.45 H new ATOM 0 HB2 ALA A 53 -5.707 3.560 -4.118 1.00 11.45 H new ATOM 0 HB3 ALA A 53 -5.491 2.520 -2.690 1.00 11.45 H new ATOM 838 N LYS A 54 -7.893 1.496 -1.230 1.00 64.30 N ATOM 839 CA LYS A 54 -8.434 0.362 -0.457 1.00 21.01 C ATOM 840 C LYS A 54 -9.964 0.289 -0.587 1.00 54.55 C ATOM 841 O LYS A 54 -10.525 -0.759 -0.900 1.00 74.42 O ATOM 842 CB LYS A 54 -8.037 0.495 1.026 1.00 40.34 C ATOM 843 CG LYS A 54 -8.503 -0.659 1.916 1.00 23.51 C ATOM 844 CD LYS A 54 -8.104 -0.439 3.377 1.00 32.43 C ATOM 845 CE LYS A 54 -8.514 -1.607 4.277 1.00 15.52 C ATOM 846 NZ LYS A 54 -9.982 -1.852 4.275 1.00 75.14 N ATOM 0 H LYS A 54 -7.334 2.147 -0.679 1.00 64.30 H new ATOM 0 HA LYS A 54 -8.011 -0.558 -0.860 1.00 21.01 H new ATOM 0 HB2 LYS A 54 -6.952 0.572 1.092 1.00 40.34 H new ATOM 0 HB3 LYS A 54 -8.448 1.426 1.416 1.00 40.34 H new ATOM 0 HG2 LYS A 54 -9.586 -0.760 1.845 1.00 23.51 H new ATOM 0 HG3 LYS A 54 -8.072 -1.593 1.557 1.00 23.51 H new ATOM 0 HD2 LYS A 54 -7.025 -0.298 3.439 1.00 32.43 H new ATOM 0 HD3 LYS A 54 -8.567 0.478 3.743 1.00 32.43 H new ATOM 0 HE2 LYS A 54 -8.000 -2.510 3.949 1.00 15.52 H new ATOM 0 HE3 LYS A 54 -8.186 -1.406 5.297 1.00 15.52 H new ATOM 0 HZ1 LYS A 54 -10.163 -2.876 4.287 1.00 75.14 H new ATOM 0 HZ2 LYS A 54 -10.408 -1.415 5.117 1.00 75.14 H new ATOM 0 HZ3 LYS A 54 -10.402 -1.436 3.419 1.00 75.14 H new ATOM 860 N LYS A 55 -10.624 1.423 -0.357 1.00 63.15 N ATOM 861 CA LYS A 55 -12.084 1.515 -0.453 1.00 72.21 C ATOM 862 C LYS A 55 -12.571 1.184 -1.874 1.00 60.12 C ATOM 863 O LYS A 55 -13.494 0.390 -2.062 1.00 40.11 O ATOM 864 CB LYS A 55 -12.539 2.929 -0.070 1.00 71.33 C ATOM 865 CG LYS A 55 -12.044 3.397 1.297 1.00 33.01 C ATOM 866 CD LYS A 55 -12.403 4.857 1.556 1.00 23.12 C ATOM 867 CE LYS A 55 -11.783 5.379 2.850 1.00 3.20 C ATOM 868 NZ LYS A 55 -12.217 4.595 4.035 1.00 54.31 N ATOM 0 H LYS A 55 -10.168 2.299 -0.101 1.00 63.15 H new ATOM 0 HA LYS A 55 -12.516 0.788 0.234 1.00 72.21 H new ATOM 0 HB2 LYS A 55 -12.190 3.629 -0.829 1.00 71.33 H new ATOM 0 HB3 LYS A 55 -13.628 2.963 -0.081 1.00 71.33 H new ATOM 0 HG2 LYS A 55 -12.480 2.771 2.076 1.00 33.01 H new ATOM 0 HG3 LYS A 55 -10.963 3.272 1.355 1.00 33.01 H new ATOM 0 HD2 LYS A 55 -12.063 5.468 0.719 1.00 23.12 H new ATOM 0 HD3 LYS A 55 -13.487 4.960 1.606 1.00 23.12 H new ATOM 0 HE2 LYS A 55 -10.696 5.343 2.771 1.00 3.20 H new ATOM 0 HE3 LYS A 55 -12.059 6.425 2.987 1.00 3.20 H new ATOM 0 HZ1 LYS A 55 -11.869 5.054 4.901 1.00 54.31 H new ATOM 0 HZ2 LYS A 55 -13.256 4.550 4.060 1.00 54.31 H new ATOM 0 HZ3 LYS A 55 -11.830 3.631 3.974 1.00 54.31 H new ATOM 882 N ARG A 56 -11.924 1.791 -2.869 1.00 2.52 N ATOM 883 CA ARG A 56 -12.299 1.613 -4.279 1.00 51.22 C ATOM 884 C ARG A 56 -12.064 0.166 -4.753 1.00 73.01 C ATOM 885 O ARG A 56 -12.677 -0.294 -5.717 1.00 21.15 O ATOM 886 CB ARG A 56 -11.499 2.588 -5.156 1.00 25.31 C ATOM 887 CG ARG A 56 -12.123 2.845 -6.525 1.00 3.41 C ATOM 888 CD ARG A 56 -11.261 3.771 -7.374 1.00 54.20 C ATOM 889 NE ARG A 56 -10.056 3.104 -7.864 1.00 51.24 N ATOM 890 CZ ARG A 56 -8.945 3.720 -8.167 1.00 72.10 C ATOM 891 NH1 ARG A 56 -8.810 4.988 -7.936 1.00 14.02 N ATOM 892 NH2 ARG A 56 -7.961 3.059 -8.685 1.00 64.32 N ATOM 0 H ARG A 56 -11.131 2.416 -2.726 1.00 2.52 H new ATOM 0 HA ARG A 56 -13.364 1.823 -4.372 1.00 51.22 H new ATOM 0 HB2 ARG A 56 -11.400 3.537 -4.629 1.00 25.31 H new ATOM 0 HB3 ARG A 56 -10.492 2.194 -5.295 1.00 25.31 H new ATOM 0 HG2 ARG A 56 -12.260 1.897 -7.046 1.00 3.41 H new ATOM 0 HG3 ARG A 56 -13.112 3.285 -6.397 1.00 3.41 H new ATOM 0 HD2 ARG A 56 -11.844 4.133 -8.221 1.00 54.20 H new ATOM 0 HD3 ARG A 56 -10.978 4.643 -6.785 1.00 54.20 H new ATOM 0 HE ARG A 56 -10.085 2.091 -7.977 1.00 51.24 H new ATOM 0 HH11 ARG A 56 -9.575 5.514 -7.514 1.00 14.02 H new ATOM 0 HH12 ARG A 56 -7.938 5.460 -8.176 1.00 14.02 H new ATOM 0 HH21 ARG A 56 -8.053 2.058 -8.856 1.00 64.32 H new ATOM 0 HH22 ARG A 56 -7.093 3.539 -8.922 1.00 64.32 H new ATOM 906 N TYR A 57 -11.139 -0.527 -4.091 1.00 20.45 N ATOM 907 CA TYR A 57 -10.858 -1.937 -4.385 1.00 23.40 C ATOM 908 C TYR A 57 -11.912 -2.864 -3.747 1.00 2.23 C ATOM 909 O TYR A 57 -12.498 -3.719 -4.416 1.00 42.42 O ATOM 910 CB TYR A 57 -9.450 -2.303 -3.878 1.00 71.02 C ATOM 911 CG TYR A 57 -9.077 -3.768 -4.054 1.00 5.32 C ATOM 912 CD1 TYR A 57 -8.529 -4.235 -5.244 1.00 42.21 C ATOM 913 CD2 TYR A 57 -9.270 -4.684 -3.022 1.00 10.31 C ATOM 914 CE1 TYR A 57 -8.186 -5.566 -5.402 1.00 62.00 C ATOM 915 CE2 TYR A 57 -8.930 -6.012 -3.172 1.00 14.31 C ATOM 916 CZ TYR A 57 -8.390 -6.450 -4.361 1.00 5.10 C ATOM 917 OH TYR A 57 -8.054 -7.780 -4.511 1.00 70.35 O ATOM 0 H TYR A 57 -10.567 -0.135 -3.343 1.00 20.45 H new ATOM 0 HA TYR A 57 -10.902 -2.077 -5.465 1.00 23.40 H new ATOM 0 HB2 TYR A 57 -8.718 -1.689 -4.403 1.00 71.02 H new ATOM 0 HB3 TYR A 57 -9.381 -2.048 -2.821 1.00 71.02 H new ATOM 0 HD1 TYR A 57 -8.368 -3.546 -6.060 1.00 42.21 H new ATOM 0 HD2 TYR A 57 -9.694 -4.348 -2.087 1.00 10.31 H new ATOM 0 HE1 TYR A 57 -7.762 -5.911 -6.333 1.00 62.00 H new ATOM 0 HE2 TYR A 57 -9.087 -6.706 -2.360 1.00 14.31 H new ATOM 0 HH TYR A 57 -8.260 -8.265 -3.685 1.00 70.35 H new ATOM 927 N GLU A 58 -12.146 -2.687 -2.451 1.00 5.10 N ATOM 928 CA GLU A 58 -13.080 -3.541 -1.704 1.00 73.22 C ATOM 929 C GLU A 58 -14.533 -3.333 -2.162 1.00 51.42 C ATOM 930 O GLU A 58 -15.343 -4.265 -2.135 1.00 21.33 O ATOM 931 CB GLU A 58 -12.934 -3.276 -0.204 1.00 31.25 C ATOM 932 CG GLU A 58 -11.510 -3.494 0.299 1.00 35.33 C ATOM 933 CD GLU A 58 -11.336 -3.150 1.765 1.00 61.42 C ATOM 934 OE1 GLU A 58 -11.648 -2.004 2.152 1.00 3.14 O ATOM 935 OE2 GLU A 58 -10.860 -4.008 2.535 1.00 45.02 O ATOM 0 H GLU A 58 -11.703 -1.960 -1.889 1.00 5.10 H new ATOM 0 HA GLU A 58 -12.830 -4.582 -1.908 1.00 73.22 H new ATOM 0 HB2 GLU A 58 -13.237 -2.251 0.011 1.00 31.25 H new ATOM 0 HB3 GLU A 58 -13.612 -3.930 0.344 1.00 31.25 H new ATOM 0 HG2 GLU A 58 -11.231 -4.536 0.141 1.00 35.33 H new ATOM 0 HG3 GLU A 58 -10.825 -2.888 -0.294 1.00 35.33 H new ATOM 942 N ASP A 59 -14.860 -2.107 -2.573 1.00 21.43 N ATOM 943 CA ASP A 59 -16.148 -1.820 -3.208 1.00 41.24 C ATOM 944 C ASP A 59 -16.003 -1.854 -4.737 1.00 32.21 C ATOM 945 O ASP A 59 -15.386 -0.963 -5.318 1.00 12.12 O ATOM 946 CB ASP A 59 -16.684 -0.452 -2.763 1.00 61.33 C ATOM 947 CG ASP A 59 -16.977 -0.392 -1.274 1.00 1.10 C ATOM 948 OD1 ASP A 59 -17.644 -1.312 -0.757 1.00 41.14 O ATOM 949 OD2 ASP A 59 -16.555 0.579 -0.613 1.00 44.12 O ATOM 0 H ASP A 59 -14.250 -1.295 -2.477 1.00 21.43 H new ATOM 0 HA ASP A 59 -16.859 -2.586 -2.899 1.00 41.24 H new ATOM 0 HB2 ASP A 59 -15.956 0.319 -3.017 1.00 61.33 H new ATOM 0 HB3 ASP A 59 -17.595 -0.226 -3.318 1.00 61.33 H new