USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=12 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=-0.000439 USER MOD Set 1.2: A 44 HIS : no HD1:sc= -0.725 K(o=-0.73,f=0.58) USER MOD Single : A 12 TYR OH : rot 82:sc= 0.679 USER MOD Single : A 15 THR OG1 : rot 31:sc= 0.159 USER MOD Single : A 18 LYS NZ :NH3+ 163:sc= 0.124 (180deg=-0.155) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.304 X(o=-0.3,f=-0.15) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.855! C(o=-0.85!,f=-9.8!) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -2.08! K(o=-2.1!,f=0) USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 138:sc= 0.0311 (180deg=-0.64!) USER MOD Single : A 55 LYS NZ :NH3+ 161:sc= 1.22 (180deg=0.995) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -10.374 -8.368 -0.315 1.00 50.13 N ATOM 158 CA GLU A 10 -9.789 -7.731 0.871 1.00 61.55 C ATOM 159 C GLU A 10 -8.416 -7.112 0.564 1.00 14.41 C ATOM 160 O GLU A 10 -7.548 -7.758 -0.033 1.00 1.33 O ATOM 161 CB GLU A 10 -9.648 -8.761 2.002 1.00 64.44 C ATOM 162 CG GLU A 10 -10.960 -9.445 2.386 1.00 75.04 C ATOM 163 CD GLU A 10 -10.776 -10.480 3.484 1.00 53.03 C ATOM 164 OE1 GLU A 10 -10.389 -11.627 3.169 1.00 24.33 O ATOM 165 OE2 GLU A 10 -11.000 -10.151 4.668 1.00 40.32 O ATOM 0 HA GLU A 10 -10.459 -6.929 1.181 1.00 61.55 H new ATOM 0 HB2 GLU A 10 -8.928 -9.522 1.699 1.00 64.44 H new ATOM 0 HB3 GLU A 10 -9.237 -8.266 2.882 1.00 64.44 H new ATOM 0 HG2 GLU A 10 -11.675 -8.692 2.717 1.00 75.04 H new ATOM 0 HG3 GLU A 10 -11.387 -9.926 1.506 1.00 75.04 H new ATOM 172 N ALA A 11 -8.229 -5.863 0.985 1.00 15.41 N ATOM 173 CA ALA A 11 -6.957 -5.152 0.808 1.00 23.41 C ATOM 174 C ALA A 11 -6.480 -4.533 2.131 1.00 32.44 C ATOM 175 O ALA A 11 -7.274 -4.301 3.042 1.00 54.22 O ATOM 176 CB ALA A 11 -7.108 -4.074 -0.261 1.00 14.33 C ATOM 0 H ALA A 11 -8.948 -5.315 1.456 1.00 15.41 H new ATOM 0 HA ALA A 11 -6.204 -5.871 0.485 1.00 23.41 H new ATOM 0 HB1 ALA A 11 -6.160 -3.551 -0.387 1.00 14.33 H new ATOM 0 HB2 ALA A 11 -7.395 -4.536 -1.206 1.00 14.33 H new ATOM 0 HB3 ALA A 11 -7.877 -3.364 0.044 1.00 14.33 H new ATOM 182 N TYR A 12 -5.183 -4.264 2.234 1.00 53.25 N ATOM 183 CA TYR A 12 -4.602 -3.723 3.472 1.00 34.24 C ATOM 184 C TYR A 12 -3.356 -2.861 3.196 1.00 62.14 C ATOM 185 O TYR A 12 -2.679 -3.027 2.178 1.00 62.04 O ATOM 186 CB TYR A 12 -4.262 -4.870 4.437 1.00 22.52 C ATOM 187 CG TYR A 12 -3.362 -5.942 3.843 1.00 23.52 C ATOM 188 CD1 TYR A 12 -3.898 -7.008 3.121 1.00 44.44 C ATOM 189 CD2 TYR A 12 -1.982 -5.894 4.008 1.00 20.13 C ATOM 190 CE1 TYR A 12 -3.084 -7.986 2.585 1.00 53.01 C ATOM 191 CE2 TYR A 12 -1.164 -6.870 3.472 1.00 23.42 C ATOM 192 CZ TYR A 12 -1.719 -7.913 2.762 1.00 21.00 C ATOM 193 OH TYR A 12 -0.905 -8.887 2.231 1.00 62.13 O ATOM 0 H TYR A 12 -4.510 -4.409 1.481 1.00 53.25 H new ATOM 0 HA TYR A 12 -5.346 -3.073 3.933 1.00 34.24 H new ATOM 0 HB2 TYR A 12 -3.778 -4.454 5.321 1.00 22.52 H new ATOM 0 HB3 TYR A 12 -5.189 -5.335 4.771 1.00 22.52 H new ATOM 0 HD1 TYR A 12 -4.967 -7.070 2.979 1.00 44.44 H new ATOM 0 HD2 TYR A 12 -1.542 -5.080 4.565 1.00 20.13 H new ATOM 0 HE1 TYR A 12 -3.515 -8.805 2.029 1.00 53.01 H new ATOM 0 HE2 TYR A 12 -0.094 -6.816 3.609 1.00 23.42 H new ATOM 0 HH TYR A 12 -0.743 -8.697 1.283 1.00 62.13 H new ATOM 203 N ILE A 13 -3.062 -1.939 4.115 1.00 32.33 N ATOM 204 CA ILE A 13 -1.945 -0.996 3.958 1.00 33.34 C ATOM 205 C ILE A 13 -0.681 -1.451 4.715 1.00 73.44 C ATOM 206 O ILE A 13 -0.732 -1.752 5.910 1.00 1.32 O ATOM 207 CB ILE A 13 -2.346 0.414 4.464 1.00 5.21 C ATOM 208 CG1 ILE A 13 -3.633 0.896 3.765 1.00 25.21 C ATOM 209 CG2 ILE A 13 -1.206 1.413 4.250 1.00 12.30 C ATOM 210 CD1 ILE A 13 -4.155 2.219 4.291 1.00 0.11 C ATOM 0 H ILE A 13 -3.585 -1.823 4.983 1.00 32.33 H new ATOM 0 HA ILE A 13 -1.716 -0.965 2.893 1.00 33.34 H new ATOM 0 HB ILE A 13 -2.542 0.349 5.534 1.00 5.21 H new ATOM 0 HG12 ILE A 13 -3.441 0.990 2.696 1.00 25.21 H new ATOM 0 HG13 ILE A 13 -4.406 0.137 3.884 1.00 25.21 H new ATOM 0 HG21 ILE A 13 -1.510 2.395 4.612 1.00 12.30 H new ATOM 0 HG22 ILE A 13 -0.324 1.081 4.798 1.00 12.30 H new ATOM 0 HG23 ILE A 13 -0.971 1.475 3.187 1.00 12.30 H new ATOM 0 HD11 ILE A 13 -5.062 2.493 3.751 1.00 0.11 H new ATOM 0 HD12 ILE A 13 -4.379 2.125 5.353 1.00 0.11 H new ATOM 0 HD13 ILE A 13 -3.400 2.991 4.147 1.00 0.11 H new ATOM 222 N VAL A 14 0.452 -1.488 4.012 1.00 73.53 N ATOM 223 CA VAL A 14 1.750 -1.828 4.617 1.00 20.43 C ATOM 224 C VAL A 14 2.718 -0.630 4.554 1.00 72.42 C ATOM 225 O VAL A 14 2.739 0.102 3.566 1.00 10.14 O ATOM 226 CB VAL A 14 2.398 -3.044 3.899 1.00 61.15 C ATOM 227 CG1 VAL A 14 3.716 -3.440 4.567 1.00 20.44 C ATOM 228 CG2 VAL A 14 1.428 -4.223 3.859 1.00 0.34 C ATOM 0 H VAL A 14 0.501 -1.285 3.014 1.00 73.53 H new ATOM 0 HA VAL A 14 1.564 -2.085 5.660 1.00 20.43 H new ATOM 0 HB VAL A 14 2.622 -2.752 2.873 1.00 61.15 H new ATOM 0 HG11 VAL A 14 4.147 -4.294 4.044 1.00 20.44 H new ATOM 0 HG12 VAL A 14 4.411 -2.601 4.527 1.00 20.44 H new ATOM 0 HG13 VAL A 14 3.531 -3.708 5.607 1.00 20.44 H new ATOM 0 HG21 VAL A 14 1.900 -5.065 3.352 1.00 0.34 H new ATOM 0 HG22 VAL A 14 1.165 -4.513 4.876 1.00 0.34 H new ATOM 0 HG23 VAL A 14 0.526 -3.934 3.320 1.00 0.34 H new ATOM 238 N THR A 15 3.515 -0.426 5.604 1.00 0.34 N ATOM 239 CA THR A 15 4.485 0.684 5.634 1.00 5.35 C ATOM 240 C THR A 15 5.915 0.206 5.347 1.00 74.44 C ATOM 241 O THR A 15 6.407 -0.741 5.964 1.00 21.00 O ATOM 242 CB THR A 15 4.483 1.423 6.998 1.00 3.14 C ATOM 243 OG1 THR A 15 4.885 0.536 8.054 1.00 2.41 O ATOM 244 CG2 THR A 15 3.107 1.994 7.312 1.00 40.21 C ATOM 0 H THR A 15 3.513 -1.007 6.442 1.00 0.34 H new ATOM 0 HA THR A 15 4.167 1.370 4.849 1.00 5.35 H new ATOM 0 HB THR A 15 5.195 2.245 6.927 1.00 3.14 H new ATOM 0 HG1 THR A 15 5.520 -0.123 7.704 1.00 2.41 H new ATOM 0 HG21 THR A 15 3.136 2.506 8.274 1.00 40.21 H new ATOM 0 HG22 THR A 15 2.820 2.701 6.533 1.00 40.21 H new ATOM 0 HG23 THR A 15 2.378 1.185 7.354 1.00 40.21 H new ATOM 252 N ILE A 16 6.577 0.861 4.396 1.00 65.15 N ATOM 253 CA ILE A 16 7.978 0.558 4.066 1.00 13.23 C ATOM 254 C ILE A 16 8.814 1.844 3.969 1.00 1.14 C ATOM 255 O ILE A 16 8.289 2.954 4.090 1.00 73.04 O ATOM 256 CB ILE A 16 8.107 -0.210 2.722 1.00 53.35 C ATOM 257 CG1 ILE A 16 7.652 0.678 1.553 1.00 52.15 C ATOM 258 CG2 ILE A 16 7.299 -1.508 2.756 1.00 41.00 C ATOM 259 CD1 ILE A 16 7.918 0.079 0.191 1.00 63.01 C ATOM 0 H ILE A 16 6.169 1.609 3.835 1.00 65.15 H new ATOM 0 HA ILE A 16 8.352 -0.071 4.874 1.00 13.23 H new ATOM 0 HB ILE A 16 9.156 -0.468 2.575 1.00 53.35 H new ATOM 0 HG12 ILE A 16 6.584 0.873 1.651 1.00 52.15 H new ATOM 0 HG13 ILE A 16 8.159 1.640 1.621 1.00 52.15 H new ATOM 0 HG21 ILE A 16 7.405 -2.028 1.804 1.00 41.00 H new ATOM 0 HG22 ILE A 16 7.667 -2.145 3.560 1.00 41.00 H new ATOM 0 HG23 ILE A 16 6.248 -1.278 2.928 1.00 41.00 H new ATOM 0 HD11 ILE A 16 7.569 0.764 -0.582 1.00 63.01 H new ATOM 0 HD12 ILE A 16 8.988 -0.090 0.071 1.00 63.01 H new ATOM 0 HD13 ILE A 16 7.389 -0.869 0.101 1.00 63.01 H new ATOM 271 N GLU A 17 10.116 1.695 3.749 1.00 52.33 N ATOM 272 CA GLU A 17 11.008 2.848 3.586 1.00 73.22 C ATOM 273 C GLU A 17 12.003 2.637 2.436 1.00 44.54 C ATOM 274 O GLU A 17 12.563 1.550 2.269 1.00 43.13 O ATOM 275 CB GLU A 17 11.759 3.136 4.892 1.00 13.44 C ATOM 276 CG GLU A 17 12.478 1.927 5.483 1.00 64.23 C ATOM 277 CD GLU A 17 13.328 2.286 6.690 1.00 30.15 C ATOM 278 OE1 GLU A 17 12.799 2.919 7.631 1.00 73.44 O ATOM 279 OE2 GLU A 17 14.526 1.937 6.706 1.00 42.24 O ATOM 0 H GLU A 17 10.581 0.790 3.679 1.00 52.33 H new ATOM 0 HA GLU A 17 10.388 3.709 3.336 1.00 73.22 H new ATOM 0 HB2 GLU A 17 12.489 3.925 4.711 1.00 13.44 H new ATOM 0 HB3 GLU A 17 11.051 3.518 5.628 1.00 13.44 H new ATOM 0 HG2 GLU A 17 11.742 1.176 5.772 1.00 64.23 H new ATOM 0 HG3 GLU A 17 13.111 1.476 4.719 1.00 64.23 H new ATOM 286 N LYS A 18 12.215 3.688 1.643 1.00 30.51 N ATOM 287 CA LYS A 18 13.146 3.639 0.506 1.00 30.40 C ATOM 288 C LYS A 18 14.159 4.798 0.571 1.00 44.31 C ATOM 289 O LYS A 18 13.963 5.763 1.311 1.00 35.11 O ATOM 290 CB LYS A 18 12.370 3.707 -0.825 1.00 2.15 C ATOM 291 CG LYS A 18 11.341 2.589 -1.015 1.00 73.25 C ATOM 292 CD LYS A 18 10.623 2.688 -2.366 1.00 51.42 C ATOM 293 CE LYS A 18 9.555 1.606 -2.521 1.00 61.31 C ATOM 294 NZ LYS A 18 8.865 1.677 -3.838 1.00 61.34 N ATOM 0 H LYS A 18 11.754 4.590 1.765 1.00 30.51 H new ATOM 0 HA LYS A 18 13.690 2.696 0.560 1.00 30.40 H new ATOM 0 HB2 LYS A 18 11.859 4.668 -0.885 1.00 2.15 H new ATOM 0 HB3 LYS A 18 13.083 3.672 -1.649 1.00 2.15 H new ATOM 0 HG2 LYS A 18 11.839 1.622 -0.940 1.00 73.25 H new ATOM 0 HG3 LYS A 18 10.607 2.633 -0.211 1.00 73.25 H new ATOM 0 HD2 LYS A 18 10.161 3.671 -2.461 1.00 51.42 H new ATOM 0 HD3 LYS A 18 11.351 2.598 -3.172 1.00 51.42 H new ATOM 0 HE2 LYS A 18 10.016 0.625 -2.407 1.00 61.31 H new ATOM 0 HE3 LYS A 18 8.820 1.707 -1.722 1.00 61.31 H new ATOM 0 HZ1 LYS A 18 8.370 0.781 -4.019 1.00 61.34 H new ATOM 0 HZ2 LYS A 18 8.177 2.457 -3.828 1.00 61.34 H new ATOM 0 HZ3 LYS A 18 9.566 1.843 -4.588 1.00 61.34 H new ATOM 308 N GLY A 19 15.237 4.697 -0.211 1.00 71.13 N ATOM 309 CA GLY A 19 16.209 5.788 -0.305 1.00 10.31 C ATOM 310 C GLY A 19 17.480 5.587 0.528 1.00 62.31 C ATOM 311 O GLY A 19 18.022 4.482 0.608 1.00 22.34 O ATOM 0 H GLY A 19 15.457 3.881 -0.782 1.00 71.13 H new ATOM 0 HA2 GLY A 19 16.492 5.915 -1.350 1.00 10.31 H new ATOM 0 HA3 GLY A 19 15.727 6.714 0.010 1.00 10.31 H new ATOM 315 N LYS A 20 17.949 6.671 1.145 1.00 12.23 N ATOM 316 CA LYS A 20 19.228 6.685 1.875 1.00 34.51 C ATOM 317 C LYS A 20 19.074 6.213 3.329 1.00 10.11 C ATOM 318 O LYS A 20 17.986 6.284 3.894 1.00 44.34 O ATOM 319 CB LYS A 20 19.794 8.111 1.866 1.00 70.52 C ATOM 320 CG LYS A 20 20.074 8.652 0.468 1.00 60.44 C ATOM 321 CD LYS A 20 20.403 10.141 0.496 1.00 31.34 C ATOM 322 CE LYS A 20 21.613 10.452 1.374 1.00 54.13 C ATOM 323 NZ LYS A 20 21.905 11.910 1.414 1.00 35.40 N ATOM 0 H LYS A 20 17.459 7.565 1.156 1.00 12.23 H new ATOM 0 HA LYS A 20 19.905 5.994 1.373 1.00 34.51 H new ATOM 0 HB2 LYS A 20 19.090 8.775 2.368 1.00 70.52 H new ATOM 0 HB3 LYS A 20 20.718 8.129 2.444 1.00 70.52 H new ATOM 0 HG2 LYS A 20 20.905 8.104 0.025 1.00 60.44 H new ATOM 0 HG3 LYS A 20 19.206 8.483 -0.169 1.00 60.44 H new ATOM 0 HD2 LYS A 20 20.595 10.487 -0.519 1.00 31.34 H new ATOM 0 HD3 LYS A 20 19.539 10.695 0.863 1.00 31.34 H new ATOM 0 HE2 LYS A 20 21.431 10.090 2.386 1.00 54.13 H new ATOM 0 HE3 LYS A 20 22.484 9.917 0.996 1.00 54.13 H new ATOM 0 HZ1 LYS A 20 22.733 12.082 2.020 1.00 35.40 H new ATOM 0 HZ2 LYS A 20 22.103 12.251 0.452 1.00 35.40 H new ATOM 0 HZ3 LYS A 20 21.083 12.418 1.799 1.00 35.40 H new ATOM 337 N PRO A 21 20.167 5.730 3.961 1.00 73.44 N ATOM 338 CA PRO A 21 20.148 5.363 5.389 1.00 45.11 C ATOM 339 C PRO A 21 19.919 6.589 6.292 1.00 31.41 C ATOM 340 O PRO A 21 20.435 7.676 6.020 1.00 64.54 O ATOM 341 CB PRO A 21 21.541 4.757 5.623 1.00 61.43 C ATOM 342 CG PRO A 21 22.397 5.329 4.540 1.00 72.14 C ATOM 343 CD PRO A 21 21.492 5.500 3.349 1.00 14.12 C ATOM 0 HA PRO A 21 19.336 4.677 5.631 1.00 45.11 H new ATOM 0 HB2 PRO A 21 21.925 5.018 6.609 1.00 61.43 H new ATOM 0 HB3 PRO A 21 21.512 3.669 5.570 1.00 61.43 H new ATOM 0 HG2 PRO A 21 22.827 6.283 4.844 1.00 72.14 H new ATOM 0 HG3 PRO A 21 23.229 4.664 4.307 1.00 72.14 H new ATOM 0 HD2 PRO A 21 21.800 6.341 2.727 1.00 14.12 H new ATOM 0 HD3 PRO A 21 21.493 4.615 2.712 1.00 14.12 H new ATOM 351 N GLY A 22 19.141 6.417 7.357 1.00 74.25 N ATOM 352 CA GLY A 22 18.800 7.541 8.229 1.00 12.24 C ATOM 353 C GLY A 22 17.703 8.429 7.637 1.00 44.10 C ATOM 354 O GLY A 22 16.624 8.575 8.215 1.00 50.10 O ATOM 0 H GLY A 22 18.738 5.522 7.636 1.00 74.25 H new ATOM 0 HA2 GLY A 22 18.472 7.160 9.196 1.00 12.24 H new ATOM 0 HA3 GLY A 22 19.692 8.141 8.408 1.00 12.24 H new ATOM 358 N GLN A 23 17.984 9.028 6.480 1.00 51.35 N ATOM 359 CA GLN A 23 16.996 9.838 5.760 1.00 74.13 C ATOM 360 C GLN A 23 16.222 8.988 4.738 1.00 3.23 C ATOM 361 O GLN A 23 16.426 9.100 3.526 1.00 42.24 O ATOM 362 CB GLN A 23 17.678 11.031 5.068 1.00 33.21 C ATOM 363 CG GLN A 23 18.259 12.062 6.032 1.00 71.10 C ATOM 364 CD GLN A 23 17.192 12.708 6.904 1.00 44.00 C ATOM 365 OE1 GLN A 23 16.603 13.719 6.539 1.00 51.01 O ATOM 366 NE2 GLN A 23 16.938 12.140 8.069 1.00 11.55 N ATOM 0 H GLN A 23 18.891 8.968 6.018 1.00 51.35 H new ATOM 0 HA GLN A 23 16.280 10.222 6.487 1.00 74.13 H new ATOM 0 HB2 GLN A 23 18.477 10.657 4.428 1.00 33.21 H new ATOM 0 HB3 GLN A 23 16.954 11.524 4.419 1.00 33.21 H new ATOM 0 HG2 GLN A 23 19.002 11.582 6.668 1.00 71.10 H new ATOM 0 HG3 GLN A 23 18.777 12.835 5.464 1.00 71.10 H new ATOM 0 HE21 GLN A 23 17.443 11.299 8.347 1.00 11.55 H new ATOM 0 HE22 GLN A 23 16.236 12.542 8.690 1.00 11.55 H new ATOM 375 N THR A 24 15.348 8.120 5.250 1.00 61.24 N ATOM 376 CA THR A 24 14.512 7.251 4.408 1.00 55.25 C ATOM 377 C THR A 24 13.142 7.888 4.140 1.00 45.42 C ATOM 378 O THR A 24 12.698 8.773 4.874 1.00 25.34 O ATOM 379 CB THR A 24 14.287 5.861 5.060 1.00 32.02 C ATOM 380 OG1 THR A 24 13.698 6.006 6.363 1.00 14.33 O ATOM 381 CG2 THR A 24 15.596 5.088 5.177 1.00 51.11 C ATOM 0 H THR A 24 15.197 7.997 6.251 1.00 61.24 H new ATOM 0 HA THR A 24 15.051 7.124 3.469 1.00 55.25 H new ATOM 0 HB THR A 24 13.608 5.301 4.416 1.00 32.02 H new ATOM 0 HG1 THR A 24 13.561 5.121 6.760 1.00 14.33 H new ATOM 0 HG21 THR A 24 15.406 4.118 5.637 1.00 51.11 H new ATOM 0 HG22 THR A 24 16.022 4.941 4.184 1.00 51.11 H new ATOM 0 HG23 THR A 24 16.297 5.651 5.793 1.00 51.11 H new ATOM 389 N VAL A 25 12.473 7.436 3.081 1.00 43.23 N ATOM 390 CA VAL A 25 11.134 7.932 2.737 1.00 11.11 C ATOM 391 C VAL A 25 10.063 6.861 3.005 1.00 50.21 C ATOM 392 O VAL A 25 10.185 5.721 2.545 1.00 64.30 O ATOM 393 CB VAL A 25 11.058 8.371 1.252 1.00 52.22 C ATOM 394 CG1 VAL A 25 9.668 8.916 0.910 1.00 33.21 C ATOM 395 CG2 VAL A 25 12.141 9.405 0.939 1.00 64.10 C ATOM 0 H VAL A 25 12.833 6.726 2.443 1.00 43.23 H new ATOM 0 HA VAL A 25 10.942 8.798 3.371 1.00 11.11 H new ATOM 0 HB VAL A 25 11.234 7.493 0.631 1.00 52.22 H new ATOM 0 HG11 VAL A 25 9.643 9.217 -0.137 1.00 33.21 H new ATOM 0 HG12 VAL A 25 8.921 8.142 1.084 1.00 33.21 H new ATOM 0 HG13 VAL A 25 9.450 9.778 1.540 1.00 33.21 H new ATOM 0 HG21 VAL A 25 12.071 9.700 -0.108 1.00 64.10 H new ATOM 0 HG22 VAL A 25 12.002 10.281 1.573 1.00 64.10 H new ATOM 0 HG23 VAL A 25 13.123 8.972 1.129 1.00 64.10 H new ATOM 405 N THR A 26 9.023 7.231 3.756 1.00 54.45 N ATOM 406 CA THR A 26 7.936 6.303 4.099 1.00 62.12 C ATOM 407 C THR A 26 6.974 6.090 2.922 1.00 72.44 C ATOM 408 O THR A 26 6.301 7.021 2.483 1.00 25.23 O ATOM 409 CB THR A 26 7.113 6.807 5.309 1.00 5.40 C ATOM 410 OG1 THR A 26 7.976 7.079 6.426 1.00 51.24 O ATOM 411 CG2 THR A 26 6.060 5.781 5.726 1.00 14.41 C ATOM 0 H THR A 26 8.908 8.169 4.140 1.00 54.45 H new ATOM 0 HA THR A 26 8.419 5.359 4.351 1.00 62.12 H new ATOM 0 HB THR A 26 6.610 7.725 5.004 1.00 5.40 H new ATOM 0 HG1 THR A 26 7.441 7.398 7.182 1.00 51.24 H new ATOM 0 HG21 THR A 26 5.498 6.163 6.578 1.00 14.41 H new ATOM 0 HG22 THR A 26 5.380 5.599 4.894 1.00 14.41 H new ATOM 0 HG23 THR A 26 6.551 4.848 6.004 1.00 14.41 H new ATOM 419 N TRP A 27 6.911 4.862 2.423 1.00 70.02 N ATOM 420 CA TRP A 27 5.975 4.509 1.351 1.00 74.11 C ATOM 421 C TRP A 27 4.893 3.546 1.852 1.00 75.20 C ATOM 422 O TRP A 27 5.188 2.540 2.501 1.00 54.23 O ATOM 423 CB TRP A 27 6.726 3.887 0.166 1.00 31.02 C ATOM 424 CG TRP A 27 7.537 4.880 -0.608 1.00 32.32 C ATOM 425 CD1 TRP A 27 8.845 5.216 -0.404 1.00 72.22 C ATOM 426 CD2 TRP A 27 7.085 5.671 -1.711 1.00 54.22 C ATOM 427 NE1 TRP A 27 9.234 6.164 -1.316 1.00 64.41 N ATOM 428 CE2 TRP A 27 8.170 6.459 -2.129 1.00 62.24 C ATOM 429 CE3 TRP A 27 5.867 5.787 -2.385 1.00 62.00 C ATOM 430 CZ2 TRP A 27 8.075 7.354 -3.191 1.00 21.14 C ATOM 431 CZ3 TRP A 27 5.772 6.674 -3.439 1.00 41.41 C ATOM 432 CH2 TRP A 27 6.870 7.447 -3.835 1.00 51.13 C ATOM 0 H TRP A 27 7.496 4.089 2.741 1.00 70.02 H new ATOM 0 HA TRP A 27 5.487 5.426 1.020 1.00 74.11 H new ATOM 0 HB2 TRP A 27 7.383 3.100 0.534 1.00 31.02 H new ATOM 0 HB3 TRP A 27 6.007 3.415 -0.503 1.00 31.02 H new ATOM 0 HD1 TRP A 27 9.480 4.797 0.363 1.00 72.22 H new ATOM 0 HE1 TRP A 27 10.163 6.581 -1.379 1.00 64.41 H new ATOM 0 HE3 TRP A 27 5.015 5.194 -2.087 1.00 62.00 H new ATOM 0 HZ2 TRP A 27 8.920 7.953 -3.496 1.00 21.14 H new ATOM 0 HZ3 TRP A 27 4.835 6.773 -3.967 1.00 41.41 H new ATOM 0 HH2 TRP A 27 6.765 8.130 -4.665 1.00 51.13 H new ATOM 443 N TYR A 28 3.639 3.863 1.554 1.00 70.12 N ATOM 444 CA TYR A 28 2.514 3.008 1.929 1.00 1.41 C ATOM 445 C TYR A 28 2.106 2.105 0.756 1.00 23.03 C ATOM 446 O TYR A 28 1.638 2.582 -0.281 1.00 3.45 O ATOM 447 CB TYR A 28 1.327 3.873 2.376 1.00 44.54 C ATOM 448 CG TYR A 28 1.630 4.733 3.594 1.00 44.04 C ATOM 449 CD1 TYR A 28 1.411 4.250 4.880 1.00 1.22 C ATOM 450 CD2 TYR A 28 2.136 6.023 3.459 1.00 73.43 C ATOM 451 CE1 TYR A 28 1.688 5.023 5.993 1.00 42.42 C ATOM 452 CE2 TYR A 28 2.414 6.803 4.568 1.00 62.42 C ATOM 453 CZ TYR A 28 2.188 6.297 5.832 1.00 74.04 C ATOM 454 OH TYR A 28 2.463 7.068 6.943 1.00 11.22 O ATOM 0 H TYR A 28 3.372 4.710 1.051 1.00 70.12 H new ATOM 0 HA TYR A 28 2.820 2.371 2.759 1.00 1.41 H new ATOM 0 HB2 TYR A 28 1.026 4.518 1.551 1.00 44.54 H new ATOM 0 HB3 TYR A 28 0.479 3.226 2.600 1.00 44.54 H new ATOM 0 HD1 TYR A 28 1.017 3.253 5.012 1.00 1.22 H new ATOM 0 HD2 TYR A 28 2.315 6.422 2.471 1.00 73.43 H new ATOM 0 HE1 TYR A 28 1.513 4.630 6.984 1.00 42.42 H new ATOM 0 HE2 TYR A 28 2.806 7.802 4.445 1.00 62.42 H new ATOM 0 HH TYR A 28 2.810 7.939 6.659 1.00 11.22 H new ATOM 464 N GLN A 29 2.294 0.803 0.930 1.00 12.32 N ATOM 465 CA GLN A 29 1.943 -0.185 -0.092 1.00 0.12 C ATOM 466 C GLN A 29 0.543 -0.757 0.137 1.00 53.22 C ATOM 467 O GLN A 29 0.278 -1.369 1.175 1.00 54.41 O ATOM 468 CB GLN A 29 2.949 -1.343 -0.088 1.00 52.25 C ATOM 469 CG GLN A 29 4.376 -0.950 -0.448 1.00 11.23 C ATOM 470 CD GLN A 29 5.300 -2.155 -0.521 1.00 40.11 C ATOM 471 OE1 GLN A 29 5.094 -3.152 0.165 1.00 41.12 O ATOM 472 NE2 GLN A 29 6.317 -2.080 -1.352 1.00 21.14 N ATOM 0 H GLN A 29 2.692 0.400 1.778 1.00 12.32 H new ATOM 0 HA GLN A 29 1.965 0.328 -1.053 1.00 0.12 H new ATOM 0 HB2 GLN A 29 2.952 -1.800 0.901 1.00 52.25 H new ATOM 0 HB3 GLN A 29 2.608 -2.104 -0.790 1.00 52.25 H new ATOM 0 HG2 GLN A 29 4.378 -0.433 -1.408 1.00 11.23 H new ATOM 0 HG3 GLN A 29 4.756 -0.247 0.293 1.00 11.23 H new ATOM 0 HE21 GLN A 29 6.460 -1.237 -1.908 1.00 21.14 H new ATOM 0 HE22 GLN A 29 6.962 -2.865 -1.440 1.00 21.14 H new ATOM 481 N LEU A 30 -0.347 -0.567 -0.827 1.00 4.20 N ATOM 482 CA LEU A 30 -1.658 -1.211 -0.783 1.00 35.21 C ATOM 483 C LEU A 30 -1.565 -2.640 -1.334 1.00 21.01 C ATOM 484 O LEU A 30 -1.394 -2.840 -2.539 1.00 54.33 O ATOM 485 CB LEU A 30 -2.691 -0.408 -1.584 1.00 3.41 C ATOM 486 CG LEU A 30 -4.113 -1.000 -1.572 1.00 42.23 C ATOM 487 CD1 LEU A 30 -4.672 -1.056 -0.151 1.00 74.50 C ATOM 488 CD2 LEU A 30 -5.037 -0.204 -2.489 1.00 11.24 C ATOM 0 H LEU A 30 -0.190 0.023 -1.644 1.00 4.20 H new ATOM 0 HA LEU A 30 -1.983 -1.248 0.257 1.00 35.21 H new ATOM 0 HB2 LEU A 30 -2.731 0.606 -1.187 1.00 3.41 H new ATOM 0 HB3 LEU A 30 -2.352 -0.333 -2.617 1.00 3.41 H new ATOM 0 HG LEU A 30 -4.056 -2.021 -1.949 1.00 42.23 H new ATOM 0 HD11 LEU A 30 -5.677 -1.478 -0.172 1.00 74.50 H new ATOM 0 HD12 LEU A 30 -4.029 -1.681 0.469 1.00 74.50 H new ATOM 0 HD13 LEU A 30 -4.710 -0.049 0.265 1.00 74.50 H new ATOM 0 HD21 LEU A 30 -6.036 -0.639 -2.466 1.00 11.24 H new ATOM 0 HD22 LEU A 30 -5.084 0.831 -2.149 1.00 11.24 H new ATOM 0 HD23 LEU A 30 -4.652 -0.234 -3.508 1.00 11.24 H new ATOM 500 N ARG A 31 -1.650 -3.629 -0.452 1.00 22.35 N ATOM 501 CA ARG A 31 -1.587 -5.040 -0.857 1.00 53.11 C ATOM 502 C ARG A 31 -2.935 -5.738 -0.648 1.00 71.12 C ATOM 503 O ARG A 31 -3.782 -5.261 0.098 1.00 63.40 O ATOM 504 CB ARG A 31 -0.491 -5.777 -0.073 1.00 70.41 C ATOM 505 CG ARG A 31 0.911 -5.215 -0.292 1.00 33.31 C ATOM 506 CD ARG A 31 1.963 -6.046 0.435 1.00 25.01 C ATOM 507 NE ARG A 31 3.318 -5.532 0.229 1.00 2.34 N ATOM 508 CZ ARG A 31 4.322 -6.254 -0.199 1.00 54.31 C ATOM 509 NH1 ARG A 31 4.150 -7.497 -0.522 1.00 42.44 N ATOM 510 NH2 ARG A 31 5.494 -5.727 -0.313 1.00 62.23 N ATOM 0 H ARG A 31 -1.763 -3.486 0.552 1.00 22.35 H new ATOM 0 HA ARG A 31 -1.346 -5.069 -1.920 1.00 53.11 H new ATOM 0 HB2 ARG A 31 -0.727 -5.734 0.990 1.00 70.41 H new ATOM 0 HB3 ARG A 31 -0.499 -6.829 -0.359 1.00 70.41 H new ATOM 0 HG2 ARG A 31 1.134 -5.195 -1.359 1.00 33.31 H new ATOM 0 HG3 ARG A 31 0.951 -4.185 0.061 1.00 33.31 H new ATOM 0 HD2 ARG A 31 1.740 -6.058 1.502 1.00 25.01 H new ATOM 0 HD3 ARG A 31 1.912 -7.078 0.087 1.00 25.01 H new ATOM 0 HE ARG A 31 3.491 -4.547 0.432 1.00 2.34 H new ATOM 0 HH11 ARG A 31 3.226 -7.921 -0.444 1.00 42.44 H new ATOM 0 HH12 ARG A 31 4.939 -8.051 -0.855 1.00 42.44 H new ATOM 0 HH21 ARG A 31 5.638 -4.747 -0.069 1.00 62.23 H new ATOM 0 HH22 ARG A 31 6.276 -6.290 -0.647 1.00 62.23 H new ATOM 524 N ALA A 32 -3.127 -6.871 -1.311 1.00 2.04 N ATOM 525 CA ALA A 32 -4.362 -7.652 -1.166 1.00 20.43 C ATOM 526 C ALA A 32 -4.064 -9.092 -0.717 1.00 53.42 C ATOM 527 O ALA A 32 -2.918 -9.539 -0.742 1.00 1.23 O ATOM 528 CB ALA A 32 -5.145 -7.637 -2.473 1.00 51.12 C ATOM 0 H ALA A 32 -2.447 -7.275 -1.956 1.00 2.04 H new ATOM 0 HA ALA A 32 -4.971 -7.190 -0.389 1.00 20.43 H new ATOM 0 HB1 ALA A 32 -6.059 -8.219 -2.356 1.00 51.12 H new ATOM 0 HB2 ALA A 32 -5.399 -6.609 -2.733 1.00 51.12 H new ATOM 0 HB3 ALA A 32 -4.537 -8.072 -3.266 1.00 51.12 H new ATOM 534 N ASP A 33 -5.104 -9.807 -0.295 1.00 1.01 N ATOM 535 CA ASP A 33 -4.949 -11.181 0.197 1.00 13.10 C ATOM 536 C ASP A 33 -5.006 -12.213 -0.952 1.00 21.13 C ATOM 537 O ASP A 33 -4.275 -13.206 -0.944 1.00 13.12 O ATOM 538 CB ASP A 33 -6.029 -11.472 1.245 1.00 62.15 C ATOM 539 CG ASP A 33 -5.877 -12.839 1.892 1.00 41.12 C ATOM 540 OD1 ASP A 33 -4.779 -13.141 2.407 1.00 1.14 O ATOM 541 OD2 ASP A 33 -6.858 -13.617 1.897 1.00 20.52 O ATOM 0 H ASP A 33 -6.064 -9.462 -0.282 1.00 1.01 H new ATOM 0 HA ASP A 33 -3.965 -11.272 0.656 1.00 13.10 H new ATOM 0 HB2 ASP A 33 -5.993 -10.704 2.018 1.00 62.15 H new ATOM 0 HB3 ASP A 33 -7.010 -11.406 0.775 1.00 62.15 H new ATOM 546 N HIS A 34 -5.871 -11.972 -1.941 1.00 62.52 N ATOM 547 CA HIS A 34 -6.005 -12.862 -3.109 1.00 1.04 C ATOM 548 C HIS A 34 -5.584 -12.155 -4.410 1.00 72.14 C ATOM 549 O HIS A 34 -5.756 -10.944 -4.547 1.00 72.12 O ATOM 550 CB HIS A 34 -7.451 -13.367 -3.234 1.00 54.34 C ATOM 551 CG HIS A 34 -7.830 -14.391 -2.207 1.00 74.20 C ATOM 552 ND1 HIS A 34 -8.658 -14.125 -1.139 1.00 4.22 N ATOM 553 CD2 HIS A 34 -7.504 -15.701 -2.106 1.00 51.44 C ATOM 554 CE1 HIS A 34 -8.827 -15.223 -0.429 1.00 21.42 C ATOM 555 NE2 HIS A 34 -8.138 -16.191 -0.992 1.00 70.13 N ATOM 0 H HIS A 34 -6.494 -11.165 -1.960 1.00 62.52 H new ATOM 0 HA HIS A 34 -5.339 -13.711 -2.954 1.00 1.04 H new ATOM 0 HB2 HIS A 34 -8.130 -12.518 -3.153 1.00 54.34 H new ATOM 0 HB3 HIS A 34 -7.591 -13.794 -4.227 1.00 54.34 H new ATOM 0 HD2 HIS A 34 -6.865 -16.256 -2.776 1.00 51.44 H new ATOM 0 HE1 HIS A 34 -9.429 -15.312 0.463 1.00 21.42 H new ATOM 0 HE2 HIS A 34 -8.083 -17.152 -0.655 1.00 70.13 H new ATOM 564 N PRO A 35 -5.018 -12.897 -5.393 1.00 71.21 N ATOM 565 CA PRO A 35 -4.732 -14.344 -5.281 1.00 1.43 C ATOM 566 C PRO A 35 -3.407 -14.637 -4.554 1.00 34.34 C ATOM 567 O PRO A 35 -3.034 -15.794 -4.345 1.00 12.32 O ATOM 568 CB PRO A 35 -4.657 -14.776 -6.746 1.00 55.21 C ATOM 569 CG PRO A 35 -4.110 -13.580 -7.456 1.00 63.43 C ATOM 570 CD PRO A 35 -4.634 -12.368 -6.719 1.00 74.54 C ATOM 0 HA PRO A 35 -5.482 -14.873 -4.693 1.00 1.43 H new ATOM 0 HB2 PRO A 35 -4.010 -15.644 -6.872 1.00 55.21 H new ATOM 0 HB3 PRO A 35 -5.639 -15.052 -7.130 1.00 55.21 H new ATOM 0 HG2 PRO A 35 -3.020 -13.593 -7.456 1.00 63.43 H new ATOM 0 HG3 PRO A 35 -4.428 -13.568 -8.498 1.00 63.43 H new ATOM 0 HD2 PRO A 35 -3.873 -11.592 -6.635 1.00 74.54 H new ATOM 0 HD3 PRO A 35 -5.486 -11.924 -7.234 1.00 74.54 H new ATOM 578 N LYS A 36 -2.704 -13.570 -4.181 1.00 34.12 N ATOM 579 CA LYS A 36 -1.447 -13.659 -3.431 1.00 64.15 C ATOM 580 C LYS A 36 -1.379 -12.548 -2.375 1.00 3.44 C ATOM 581 O LYS A 36 -1.696 -11.400 -2.671 1.00 64.41 O ATOM 582 CB LYS A 36 -0.240 -13.519 -4.380 1.00 33.21 C ATOM 583 CG LYS A 36 0.012 -14.727 -5.278 1.00 35.34 C ATOM 584 CD LYS A 36 0.444 -15.952 -4.476 1.00 3.14 C ATOM 585 CE LYS A 36 1.744 -15.708 -3.714 1.00 54.42 C ATOM 586 NZ LYS A 36 2.170 -16.900 -2.937 1.00 4.53 N ATOM 0 H LYS A 36 -2.989 -12.613 -4.390 1.00 34.12 H new ATOM 0 HA LYS A 36 -1.414 -14.633 -2.943 1.00 64.15 H new ATOM 0 HB2 LYS A 36 -0.390 -12.642 -5.009 1.00 33.21 H new ATOM 0 HB3 LYS A 36 0.654 -13.335 -3.784 1.00 33.21 H new ATOM 0 HG2 LYS A 36 -0.895 -14.960 -5.836 1.00 35.34 H new ATOM 0 HG3 LYS A 36 0.782 -14.482 -6.009 1.00 35.34 H new ATOM 0 HD2 LYS A 36 -0.344 -16.221 -3.772 1.00 3.14 H new ATOM 0 HD3 LYS A 36 0.572 -16.799 -5.149 1.00 3.14 H new ATOM 0 HE2 LYS A 36 2.530 -15.435 -4.418 1.00 54.42 H new ATOM 0 HE3 LYS A 36 1.614 -14.863 -3.038 1.00 54.42 H new ATOM 0 HZ1 LYS A 36 3.057 -16.689 -2.436 1.00 4.53 H new ATOM 0 HZ2 LYS A 36 1.432 -17.146 -2.247 1.00 4.53 H new ATOM 0 HZ3 LYS A 36 2.320 -17.701 -3.584 1.00 4.53 H new ATOM 600 N PRO A 37 -0.957 -12.861 -1.135 1.00 72.05 N ATOM 601 CA PRO A 37 -0.766 -11.833 -0.092 1.00 35.43 C ATOM 602 C PRO A 37 0.306 -10.807 -0.495 1.00 74.53 C ATOM 603 O PRO A 37 0.343 -9.685 0.009 1.00 31.22 O ATOM 604 CB PRO A 37 -0.328 -12.645 1.141 1.00 42.52 C ATOM 605 CG PRO A 37 0.176 -13.942 0.592 1.00 4.11 C ATOM 606 CD PRO A 37 -0.650 -14.217 -0.638 1.00 15.30 C ATOM 0 HA PRO A 37 -1.667 -11.245 0.085 1.00 35.43 H new ATOM 0 HB2 PRO A 37 0.449 -12.125 1.700 1.00 42.52 H new ATOM 0 HB3 PRO A 37 -1.161 -12.803 1.826 1.00 42.52 H new ATOM 0 HG2 PRO A 37 1.236 -13.876 0.345 1.00 4.11 H new ATOM 0 HG3 PRO A 37 0.068 -14.744 1.322 1.00 4.11 H new ATOM 0 HD2 PRO A 37 -0.098 -14.802 -1.374 1.00 15.30 H new ATOM 0 HD3 PRO A 37 -1.555 -14.776 -0.401 1.00 15.30 H new ATOM 614 N ASP A 38 1.162 -11.207 -1.428 1.00 24.22 N ATOM 615 CA ASP A 38 2.209 -10.338 -1.962 1.00 40.53 C ATOM 616 C ASP A 38 1.657 -9.374 -3.031 1.00 22.41 C ATOM 617 O ASP A 38 2.390 -8.536 -3.555 1.00 73.12 O ATOM 618 CB ASP A 38 3.311 -11.199 -2.578 1.00 23.14 C ATOM 619 CG ASP A 38 3.724 -12.344 -1.672 1.00 61.42 C ATOM 620 OD1 ASP A 38 3.083 -13.415 -1.733 1.00 71.11 O ATOM 621 OD2 ASP A 38 4.684 -12.183 -0.892 1.00 63.13 O ATOM 0 H ASP A 38 1.152 -12.142 -1.837 1.00 24.22 H new ATOM 0 HA ASP A 38 2.605 -9.740 -1.141 1.00 40.53 H new ATOM 0 HB2 ASP A 38 2.965 -11.600 -3.531 1.00 23.14 H new ATOM 0 HB3 ASP A 38 4.180 -10.576 -2.790 1.00 23.14 H new ATOM 626 N SER A 39 0.368 -9.507 -3.352 1.00 63.43 N ATOM 627 CA SER A 39 -0.260 -8.711 -4.421 1.00 75.13 C ATOM 628 C SER A 39 -0.198 -7.204 -4.134 1.00 42.22 C ATOM 629 O SER A 39 -1.028 -6.661 -3.398 1.00 55.10 O ATOM 630 CB SER A 39 -1.723 -9.138 -4.628 1.00 54.11 C ATOM 631 OG SER A 39 -2.338 -8.399 -5.672 1.00 14.44 O ATOM 0 H SER A 39 -0.266 -10.158 -2.889 1.00 63.43 H new ATOM 0 HA SER A 39 0.307 -8.903 -5.332 1.00 75.13 H new ATOM 0 HB2 SER A 39 -1.763 -10.202 -4.862 1.00 54.11 H new ATOM 0 HB3 SER A 39 -2.280 -8.994 -3.702 1.00 54.11 H new ATOM 0 HG SER A 39 -3.266 -8.695 -5.780 1.00 14.44 H new ATOM 637 N LEU A 40 0.800 -6.538 -4.705 1.00 0.21 N ATOM 638 CA LEU A 40 0.944 -5.087 -4.582 1.00 35.12 C ATOM 639 C LEU A 40 0.035 -4.355 -5.582 1.00 11.12 C ATOM 640 O LEU A 40 0.297 -4.339 -6.785 1.00 65.21 O ATOM 641 CB LEU A 40 2.409 -4.681 -4.802 1.00 3.32 C ATOM 642 CG LEU A 40 2.687 -3.168 -4.757 1.00 32.12 C ATOM 643 CD1 LEU A 40 2.310 -2.584 -3.398 1.00 13.20 C ATOM 644 CD2 LEU A 40 4.151 -2.880 -5.078 1.00 21.44 C ATOM 0 H LEU A 40 1.529 -6.983 -5.263 1.00 0.21 H new ATOM 0 HA LEU A 40 0.641 -4.799 -3.575 1.00 35.12 H new ATOM 0 HB2 LEU A 40 3.022 -5.169 -4.044 1.00 3.32 H new ATOM 0 HB3 LEU A 40 2.734 -5.065 -5.769 1.00 3.32 H new ATOM 0 HG LEU A 40 2.068 -2.688 -5.515 1.00 32.12 H new ATOM 0 HD11 LEU A 40 2.516 -1.514 -3.392 1.00 13.20 H new ATOM 0 HD12 LEU A 40 1.249 -2.750 -3.212 1.00 13.20 H new ATOM 0 HD13 LEU A 40 2.895 -3.070 -2.618 1.00 13.20 H new ATOM 0 HD21 LEU A 40 4.327 -1.805 -5.041 1.00 21.44 H new ATOM 0 HD22 LEU A 40 4.788 -3.377 -4.347 1.00 21.44 H new ATOM 0 HD23 LEU A 40 4.385 -3.252 -6.076 1.00 21.44 H new ATOM 656 N ILE A 41 -1.039 -3.760 -5.077 1.00 54.10 N ATOM 657 CA ILE A 41 -1.983 -3.012 -5.914 1.00 24.33 C ATOM 658 C ILE A 41 -1.367 -1.687 -6.397 1.00 0.43 C ATOM 659 O ILE A 41 -1.373 -1.387 -7.593 1.00 23.23 O ATOM 660 CB ILE A 41 -3.304 -2.719 -5.152 1.00 32.53 C ATOM 661 CG1 ILE A 41 -3.913 -4.028 -4.607 1.00 3.25 C ATOM 662 CG2 ILE A 41 -4.309 -1.992 -6.052 1.00 41.24 C ATOM 663 CD1 ILE A 41 -4.220 -5.063 -5.677 1.00 44.22 C ATOM 0 H ILE A 41 -1.283 -3.779 -4.087 1.00 54.10 H new ATOM 0 HA ILE A 41 -2.207 -3.636 -6.779 1.00 24.33 H new ATOM 0 HB ILE A 41 -3.072 -2.066 -4.311 1.00 32.53 H new ATOM 0 HG12 ILE A 41 -3.224 -4.463 -3.883 1.00 3.25 H new ATOM 0 HG13 ILE A 41 -4.832 -3.793 -4.070 1.00 3.25 H new ATOM 0 HG21 ILE A 41 -5.225 -1.799 -5.493 1.00 41.24 H new ATOM 0 HG22 ILE A 41 -3.881 -1.046 -6.385 1.00 41.24 H new ATOM 0 HG23 ILE A 41 -4.537 -2.613 -6.919 1.00 41.24 H new ATOM 0 HD11 ILE A 41 -4.645 -5.952 -5.212 1.00 44.22 H new ATOM 0 HD12 ILE A 41 -4.934 -4.650 -6.389 1.00 44.22 H new ATOM 0 HD13 ILE A 41 -3.301 -5.330 -6.199 1.00 44.22 H new ATOM 675 N SER A 42 -0.837 -0.901 -5.456 1.00 70.24 N ATOM 676 CA SER A 42 -0.189 0.382 -5.778 1.00 43.54 C ATOM 677 C SER A 42 0.516 0.986 -4.555 1.00 72.32 C ATOM 678 O SER A 42 0.087 0.787 -3.415 1.00 1.35 O ATOM 679 CB SER A 42 -1.213 1.390 -6.325 1.00 3.02 C ATOM 680 OG SER A 42 -0.609 2.645 -6.597 1.00 63.21 O ATOM 0 H SER A 42 -0.842 -1.128 -4.462 1.00 70.24 H new ATOM 0 HA SER A 42 0.561 0.176 -6.542 1.00 43.54 H new ATOM 0 HB2 SER A 42 -1.663 0.996 -7.236 1.00 3.02 H new ATOM 0 HB3 SER A 42 -2.019 1.521 -5.603 1.00 3.02 H new ATOM 0 HG SER A 42 -1.284 3.264 -6.945 1.00 63.21 H new ATOM 686 N GLU A 43 1.596 1.730 -4.799 1.00 3.31 N ATOM 687 CA GLU A 43 2.345 2.409 -3.729 1.00 62.22 C ATOM 688 C GLU A 43 2.000 3.908 -3.684 1.00 62.23 C ATOM 689 O GLU A 43 1.829 4.546 -4.723 1.00 21.10 O ATOM 690 CB GLU A 43 3.859 2.240 -3.933 1.00 24.31 C ATOM 691 CG GLU A 43 4.324 0.789 -4.003 1.00 34.42 C ATOM 692 CD GLU A 43 5.829 0.665 -4.199 1.00 13.11 C ATOM 693 OE1 GLU A 43 6.350 1.193 -5.203 1.00 71.35 O ATOM 694 OE2 GLU A 43 6.504 0.049 -3.346 1.00 4.25 O ATOM 0 H GLU A 43 1.977 1.881 -5.733 1.00 3.31 H new ATOM 0 HA GLU A 43 2.058 1.950 -2.783 1.00 62.22 H new ATOM 0 HB2 GLU A 43 4.149 2.747 -4.853 1.00 24.31 H new ATOM 0 HB3 GLU A 43 4.382 2.738 -3.116 1.00 24.31 H new ATOM 0 HG2 GLU A 43 4.037 0.275 -3.086 1.00 34.42 H new ATOM 0 HG3 GLU A 43 3.812 0.286 -4.824 1.00 34.42 H new ATOM 701 N HIS A 44 1.896 4.467 -2.481 1.00 22.44 N ATOM 702 CA HIS A 44 1.611 5.898 -2.313 1.00 42.14 C ATOM 703 C HIS A 44 2.361 6.478 -1.101 1.00 3.13 C ATOM 704 O HIS A 44 2.471 5.828 -0.065 1.00 72.41 O ATOM 705 CB HIS A 44 0.102 6.133 -2.162 1.00 24.32 C ATOM 706 CG HIS A 44 -0.677 5.877 -3.418 1.00 21.31 C ATOM 707 ND1 HIS A 44 -1.377 4.716 -3.653 1.00 12.22 N ATOM 708 CD2 HIS A 44 -0.872 6.654 -4.511 1.00 33.12 C ATOM 709 CE1 HIS A 44 -1.966 4.788 -4.831 1.00 14.44 C ATOM 710 NE2 HIS A 44 -1.676 5.951 -5.371 1.00 73.30 N ATOM 0 H HIS A 44 2.004 3.955 -1.606 1.00 22.44 H new ATOM 0 HA HIS A 44 1.961 6.413 -3.208 1.00 42.14 H new ATOM 0 HB2 HIS A 44 -0.280 5.488 -1.371 1.00 24.32 H new ATOM 0 HB3 HIS A 44 -0.066 7.162 -1.844 1.00 24.32 H new ATOM 0 HD2 HIS A 44 -0.469 7.643 -4.674 1.00 33.12 H new ATOM 0 HE1 HIS A 44 -2.582 4.021 -5.277 1.00 14.44 H new ATOM 0 HE2 HIS A 44 -1.997 6.278 -6.282 1.00 73.30 H new ATOM 719 N PRO A 45 2.881 7.719 -1.210 1.00 71.51 N ATOM 720 CA PRO A 45 3.639 8.359 -0.116 1.00 15.20 C ATOM 721 C PRO A 45 2.745 8.820 1.052 1.00 34.33 C ATOM 722 O PRO A 45 3.238 9.163 2.127 1.00 2.35 O ATOM 723 CB PRO A 45 4.298 9.558 -0.811 1.00 30.44 C ATOM 724 CG PRO A 45 3.372 9.900 -1.926 1.00 44.10 C ATOM 725 CD PRO A 45 2.779 8.593 -2.397 1.00 61.33 C ATOM 0 HA PRO A 45 4.345 7.671 0.348 1.00 15.20 H new ATOM 0 HB2 PRO A 45 4.420 10.396 -0.125 1.00 30.44 H new ATOM 0 HB3 PRO A 45 5.291 9.304 -1.183 1.00 30.44 H new ATOM 0 HG2 PRO A 45 2.592 10.582 -1.589 1.00 44.10 H new ATOM 0 HG3 PRO A 45 3.905 10.400 -2.735 1.00 44.10 H new ATOM 0 HD2 PRO A 45 1.744 8.714 -2.718 1.00 61.33 H new ATOM 0 HD3 PRO A 45 3.330 8.185 -3.244 1.00 61.33 H new ATOM 733 N THR A 46 1.428 8.833 0.834 1.00 35.12 N ATOM 734 CA THR A 46 0.462 9.200 1.883 1.00 32.40 C ATOM 735 C THR A 46 -0.549 8.073 2.125 1.00 73.43 C ATOM 736 O THR A 46 -0.996 7.405 1.186 1.00 52.21 O ATOM 737 CB THR A 46 -0.317 10.492 1.531 1.00 25.21 C ATOM 738 OG1 THR A 46 -1.076 10.304 0.324 1.00 30.42 O ATOM 739 CG2 THR A 46 0.629 11.679 1.358 1.00 1.44 C ATOM 0 H THR A 46 1.001 8.594 -0.061 1.00 35.12 H new ATOM 0 HA THR A 46 1.047 9.374 2.786 1.00 32.40 H new ATOM 0 HB THR A 46 -0.994 10.706 2.358 1.00 25.21 H new ATOM 0 HG1 THR A 46 -1.565 11.127 0.113 1.00 30.42 H new ATOM 0 HG21 THR A 46 0.053 12.571 1.112 1.00 1.44 H new ATOM 0 HG22 THR A 46 1.177 11.846 2.285 1.00 1.44 H new ATOM 0 HG23 THR A 46 1.334 11.469 0.553 1.00 1.44 H new ATOM 747 N ALA A 47 -0.914 7.868 3.388 1.00 63.51 N ATOM 748 CA ALA A 47 -1.863 6.818 3.763 1.00 14.31 C ATOM 749 C ALA A 47 -3.273 7.110 3.229 1.00 25.52 C ATOM 750 O ALA A 47 -4.018 6.187 2.908 1.00 43.02 O ATOM 751 CB ALA A 47 -1.893 6.650 5.276 1.00 62.42 C ATOM 0 H ALA A 47 -0.566 8.417 4.174 1.00 63.51 H new ATOM 0 HA ALA A 47 -1.525 5.887 3.308 1.00 14.31 H new ATOM 0 HB1 ALA A 47 -2.603 5.866 5.541 1.00 62.42 H new ATOM 0 HB2 ALA A 47 -0.900 6.376 5.631 1.00 62.42 H new ATOM 0 HB3 ALA A 47 -2.198 7.588 5.740 1.00 62.42 H new ATOM 757 N GLN A 48 -3.629 8.393 3.128 1.00 43.21 N ATOM 758 CA GLN A 48 -4.938 8.796 2.580 1.00 21.41 C ATOM 759 C GLN A 48 -5.156 8.186 1.184 1.00 40.41 C ATOM 760 O GLN A 48 -6.217 7.633 0.899 1.00 4.35 O ATOM 761 CB GLN A 48 -5.044 10.337 2.514 1.00 11.13 C ATOM 762 CG GLN A 48 -6.296 10.926 3.186 1.00 22.44 C ATOM 763 CD GLN A 48 -7.538 11.003 2.294 1.00 40.52 C ATOM 764 OE1 GLN A 48 -8.353 11.911 2.437 1.00 3.11 O ATOM 765 NE2 GLN A 48 -7.714 10.064 1.390 1.00 45.11 N ATOM 0 H GLN A 48 -3.036 9.172 3.416 1.00 43.21 H new ATOM 0 HA GLN A 48 -5.716 8.420 3.244 1.00 21.41 H new ATOM 0 HB2 GLN A 48 -4.160 10.769 2.983 1.00 11.13 H new ATOM 0 HB3 GLN A 48 -5.032 10.644 1.468 1.00 11.13 H new ATOM 0 HG2 GLN A 48 -6.535 10.325 4.063 1.00 22.44 H new ATOM 0 HG3 GLN A 48 -6.060 11.929 3.541 1.00 22.44 H new ATOM 0 HE21 GLN A 48 -7.025 9.319 1.288 1.00 45.11 H new ATOM 0 HE22 GLN A 48 -8.540 10.081 0.791 1.00 45.11 H new ATOM 774 N GLU A 49 -4.144 8.292 0.325 1.00 11.34 N ATOM 775 CA GLU A 49 -4.188 7.678 -1.010 1.00 44.31 C ATOM 776 C GLU A 49 -4.337 6.151 -0.925 1.00 31.00 C ATOM 777 O GLU A 49 -5.059 5.540 -1.712 1.00 52.53 O ATOM 778 CB GLU A 49 -2.925 8.044 -1.802 1.00 72.01 C ATOM 779 CG GLU A 49 -3.027 9.366 -2.553 1.00 44.24 C ATOM 780 CD GLU A 49 -3.961 9.276 -3.751 1.00 43.33 C ATOM 781 OE1 GLU A 49 -3.503 8.859 -4.836 1.00 31.42 O ATOM 782 OE2 GLU A 49 -5.159 9.608 -3.612 1.00 74.32 O ATOM 0 H GLU A 49 -3.281 8.797 0.526 1.00 11.34 H new ATOM 0 HA GLU A 49 -5.063 8.069 -1.528 1.00 44.31 H new ATOM 0 HB2 GLU A 49 -2.079 8.092 -1.116 1.00 72.01 H new ATOM 0 HB3 GLU A 49 -2.712 7.248 -2.515 1.00 72.01 H new ATOM 0 HG2 GLU A 49 -3.383 10.141 -1.874 1.00 44.24 H new ATOM 0 HG3 GLU A 49 -2.035 9.668 -2.890 1.00 44.24 H new ATOM 789 N ALA A 50 -3.644 5.542 0.037 1.00 72.14 N ATOM 790 CA ALA A 50 -3.753 4.100 0.270 1.00 42.52 C ATOM 791 C ALA A 50 -5.171 3.721 0.730 1.00 53.03 C ATOM 792 O ALA A 50 -5.706 2.689 0.328 1.00 42.20 O ATOM 793 CB ALA A 50 -2.710 3.651 1.290 1.00 32.52 C ATOM 0 H ALA A 50 -3.002 6.023 0.667 1.00 72.14 H new ATOM 0 HA ALA A 50 -3.562 3.583 -0.671 1.00 42.52 H new ATOM 0 HB1 ALA A 50 -2.801 2.577 1.455 1.00 32.52 H new ATOM 0 HB2 ALA A 50 -1.712 3.877 0.914 1.00 32.52 H new ATOM 0 HB3 ALA A 50 -2.871 4.177 2.231 1.00 32.52 H new ATOM 799 N MET A 51 -5.781 4.577 1.556 1.00 35.54 N ATOM 800 CA MET A 51 -7.153 4.363 2.035 1.00 24.14 C ATOM 801 C MET A 51 -8.174 4.508 0.900 1.00 61.13 C ATOM 802 O MET A 51 -9.014 3.633 0.699 1.00 15.24 O ATOM 803 CB MET A 51 -7.493 5.354 3.156 1.00 64.40 C ATOM 804 CG MET A 51 -6.657 5.183 4.414 1.00 52.11 C ATOM 805 SD MET A 51 -7.095 6.379 5.693 1.00 43.14 S ATOM 806 CE MET A 51 -5.962 5.902 7.002 1.00 74.31 C ATOM 0 H MET A 51 -5.345 5.429 1.909 1.00 35.54 H new ATOM 0 HA MET A 51 -7.207 3.345 2.421 1.00 24.14 H new ATOM 0 HB2 MET A 51 -7.361 6.369 2.781 1.00 64.40 H new ATOM 0 HB3 MET A 51 -8.546 5.244 3.415 1.00 64.40 H new ATOM 0 HG2 MET A 51 -6.791 4.173 4.802 1.00 52.11 H new ATOM 0 HG3 MET A 51 -5.602 5.291 4.164 1.00 52.11 H new ATOM 0 HE1 MET A 51 -6.110 6.551 7.866 1.00 74.31 H new ATOM 0 HE2 MET A 51 -6.152 4.868 7.288 1.00 74.31 H new ATOM 0 HE3 MET A 51 -4.936 5.998 6.648 1.00 74.31 H new ATOM 816 N ASP A 52 -8.110 5.621 0.170 1.00 44.34 N ATOM 817 CA ASP A 52 -9.008 5.852 -0.968 1.00 50.44 C ATOM 818 C ASP A 52 -8.900 4.736 -2.017 1.00 22.45 C ATOM 819 O ASP A 52 -9.906 4.287 -2.564 1.00 20.04 O ATOM 820 CB ASP A 52 -8.720 7.214 -1.606 1.00 70.15 C ATOM 821 CG ASP A 52 -9.289 8.372 -0.804 1.00 24.54 C ATOM 822 OD1 ASP A 52 -9.787 8.149 0.319 1.00 1.04 O ATOM 823 OD2 ASP A 52 -9.257 9.514 -1.307 1.00 25.35 O ATOM 0 H ASP A 52 -7.448 6.377 0.343 1.00 44.34 H new ATOM 0 HA ASP A 52 -10.029 5.846 -0.587 1.00 50.44 H new ATOM 0 HB2 ASP A 52 -7.642 7.342 -1.706 1.00 70.15 H new ATOM 0 HB3 ASP A 52 -9.139 7.235 -2.612 1.00 70.15 H new ATOM 828 N ALA A 53 -7.682 4.289 -2.293 1.00 22.23 N ATOM 829 CA ALA A 53 -7.476 3.165 -3.206 1.00 61.50 C ATOM 830 C ALA A 53 -8.029 1.857 -2.610 1.00 41.50 C ATOM 831 O ALA A 53 -8.636 1.052 -3.312 1.00 5.23 O ATOM 832 CB ALA A 53 -5.995 3.022 -3.541 1.00 42.40 C ATOM 0 H ALA A 53 -6.825 4.682 -1.903 1.00 22.23 H new ATOM 0 HA ALA A 53 -8.024 3.368 -4.126 1.00 61.50 H new ATOM 0 HB1 ALA A 53 -5.855 2.182 -4.221 1.00 42.40 H new ATOM 0 HB2 ALA A 53 -5.639 3.936 -4.016 1.00 42.40 H new ATOM 0 HB3 ALA A 53 -5.430 2.845 -2.626 1.00 42.40 H new ATOM 838 N LYS A 54 -7.823 1.664 -1.306 1.00 13.11 N ATOM 839 CA LYS A 54 -8.314 0.473 -0.591 1.00 53.25 C ATOM 840 C LYS A 54 -9.851 0.384 -0.605 1.00 53.24 C ATOM 841 O LYS A 54 -10.416 -0.589 -1.106 1.00 71.15 O ATOM 842 CB LYS A 54 -7.791 0.506 0.857 1.00 23.11 C ATOM 843 CG LYS A 54 -8.440 -0.501 1.806 1.00 35.11 C ATOM 844 CD LYS A 54 -7.813 -0.433 3.199 1.00 71.20 C ATOM 845 CE LYS A 54 -8.677 -1.110 4.259 1.00 0.32 C ATOM 846 NZ LYS A 54 -8.932 -2.544 3.961 1.00 53.24 N ATOM 0 H LYS A 54 -7.315 2.321 -0.714 1.00 13.11 H new ATOM 0 HA LYS A 54 -7.940 -0.414 -1.103 1.00 53.25 H new ATOM 0 HB2 LYS A 54 -6.716 0.327 0.842 1.00 23.11 H new ATOM 0 HB3 LYS A 54 -7.941 1.508 1.258 1.00 23.11 H new ATOM 0 HG2 LYS A 54 -9.509 -0.302 1.876 1.00 35.11 H new ATOM 0 HG3 LYS A 54 -8.329 -1.508 1.403 1.00 35.11 H new ATOM 0 HD2 LYS A 54 -6.832 -0.907 3.176 1.00 71.20 H new ATOM 0 HD3 LYS A 54 -7.656 0.610 3.474 1.00 71.20 H new ATOM 0 HE2 LYS A 54 -8.187 -1.026 5.229 1.00 0.32 H new ATOM 0 HE3 LYS A 54 -9.629 -0.584 4.336 1.00 0.32 H new ATOM 0 HZ1 LYS A 54 -8.847 -3.101 4.835 1.00 53.24 H new ATOM 0 HZ2 LYS A 54 -9.891 -2.653 3.573 1.00 53.24 H new ATOM 0 HZ3 LYS A 54 -8.237 -2.883 3.266 1.00 53.24 H new ATOM 860 N LYS A 55 -10.519 1.408 -0.074 1.00 64.32 N ATOM 861 CA LYS A 55 -11.990 1.445 -0.011 1.00 2.31 C ATOM 862 C LYS A 55 -12.622 1.284 -1.404 1.00 63.41 C ATOM 863 O LYS A 55 -13.673 0.660 -1.560 1.00 63.54 O ATOM 864 CB LYS A 55 -12.452 2.770 0.619 1.00 71.21 C ATOM 865 CG LYS A 55 -12.143 3.992 -0.242 1.00 0.42 C ATOM 866 CD LYS A 55 -12.457 5.315 0.454 1.00 2.22 C ATOM 867 CE LYS A 55 -11.582 5.545 1.683 1.00 11.43 C ATOM 868 NZ LYS A 55 -11.579 6.972 2.106 1.00 11.44 N ATOM 0 H LYS A 55 -10.066 2.231 0.323 1.00 64.32 H new ATOM 0 HA LYS A 55 -12.319 0.608 0.605 1.00 2.31 H new ATOM 0 HB2 LYS A 55 -13.526 2.723 0.798 1.00 71.21 H new ATOM 0 HB3 LYS A 55 -11.972 2.889 1.590 1.00 71.21 H new ATOM 0 HG2 LYS A 55 -11.089 3.976 -0.519 1.00 0.42 H new ATOM 0 HG3 LYS A 55 -12.716 3.931 -1.167 1.00 0.42 H new ATOM 0 HD2 LYS A 55 -12.315 6.136 -0.249 1.00 2.22 H new ATOM 0 HD3 LYS A 55 -13.506 5.327 0.750 1.00 2.22 H new ATOM 0 HE2 LYS A 55 -11.940 4.924 2.504 1.00 11.43 H new ATOM 0 HE3 LYS A 55 -10.562 5.229 1.466 1.00 11.43 H new ATOM 0 HZ1 LYS A 55 -11.257 7.041 3.092 1.00 11.44 H new ATOM 0 HZ2 LYS A 55 -10.937 7.514 1.493 1.00 11.44 H new ATOM 0 HZ3 LYS A 55 -12.541 7.359 2.028 1.00 11.44 H new ATOM 882 N ARG A 56 -11.970 1.861 -2.411 1.00 12.33 N ATOM 883 CA ARG A 56 -12.461 1.831 -3.790 1.00 43.44 C ATOM 884 C ARG A 56 -12.132 0.495 -4.486 1.00 74.33 C ATOM 885 O ARG A 56 -12.840 0.077 -5.402 1.00 14.34 O ATOM 886 CB ARG A 56 -11.859 3.020 -4.552 1.00 31.15 C ATOM 887 CG ARG A 56 -12.298 3.152 -6.006 1.00 61.41 C ATOM 888 CD ARG A 56 -11.866 4.496 -6.597 1.00 4.13 C ATOM 889 NE ARG A 56 -10.433 4.762 -6.397 1.00 30.43 N ATOM 890 CZ ARG A 56 -9.951 5.810 -5.772 1.00 42.45 C ATOM 891 NH1 ARG A 56 -10.735 6.734 -5.315 1.00 14.11 N ATOM 892 NH2 ARG A 56 -8.675 5.941 -5.623 1.00 4.04 N ATOM 0 H ARG A 56 -11.089 2.362 -2.296 1.00 12.33 H new ATOM 0 HA ARG A 56 -13.548 1.914 -3.783 1.00 43.44 H new ATOM 0 HB2 ARG A 56 -12.121 3.938 -4.026 1.00 31.15 H new ATOM 0 HB3 ARG A 56 -10.773 2.936 -4.524 1.00 31.15 H new ATOM 0 HG2 ARG A 56 -11.869 2.340 -6.593 1.00 61.41 H new ATOM 0 HG3 ARG A 56 -13.382 3.055 -6.071 1.00 61.41 H new ATOM 0 HD2 ARG A 56 -12.090 4.510 -7.664 1.00 4.13 H new ATOM 0 HD3 ARG A 56 -12.449 5.295 -6.139 1.00 4.13 H new ATOM 0 HE ARG A 56 -9.768 4.085 -6.770 1.00 30.43 H new ATOM 0 HH11 ARG A 56 -11.744 6.654 -5.439 1.00 14.11 H new ATOM 0 HH12 ARG A 56 -10.343 7.542 -4.831 1.00 14.11 H new ATOM 0 HH21 ARG A 56 -8.043 5.230 -5.991 1.00 4.04 H new ATOM 0 HH22 ARG A 56 -8.299 6.755 -5.137 1.00 4.04 H new ATOM 906 N TYR A 57 -11.067 -0.174 -4.041 1.00 73.34 N ATOM 907 CA TYR A 57 -10.685 -1.479 -4.601 1.00 11.10 C ATOM 908 C TYR A 57 -11.510 -2.620 -3.986 1.00 44.22 C ATOM 909 O TYR A 57 -11.950 -3.527 -4.689 1.00 70.12 O ATOM 910 CB TYR A 57 -9.186 -1.752 -4.387 1.00 25.12 C ATOM 911 CG TYR A 57 -8.711 -3.043 -5.035 1.00 54.15 C ATOM 912 CD1 TYR A 57 -8.261 -3.054 -6.351 1.00 43.03 C ATOM 913 CD2 TYR A 57 -8.732 -4.251 -4.338 1.00 24.25 C ATOM 914 CE1 TYR A 57 -7.845 -4.225 -6.952 1.00 71.20 C ATOM 915 CE2 TYR A 57 -8.315 -5.425 -4.935 1.00 21.31 C ATOM 916 CZ TYR A 57 -7.876 -5.407 -6.242 1.00 2.12 C ATOM 917 OH TYR A 57 -7.468 -6.576 -6.844 1.00 43.41 O ATOM 0 H TYR A 57 -10.454 0.161 -3.298 1.00 73.34 H new ATOM 0 HA TYR A 57 -10.891 -1.441 -5.671 1.00 11.10 H new ATOM 0 HB2 TYR A 57 -8.611 -0.918 -4.790 1.00 25.12 H new ATOM 0 HB3 TYR A 57 -8.980 -1.794 -3.317 1.00 25.12 H new ATOM 0 HD1 TYR A 57 -8.237 -2.131 -6.912 1.00 43.03 H new ATOM 0 HD2 TYR A 57 -9.080 -4.269 -3.316 1.00 24.25 H new ATOM 0 HE1 TYR A 57 -7.497 -4.216 -7.974 1.00 71.20 H new ATOM 0 HE2 TYR A 57 -8.333 -6.352 -4.381 1.00 21.31 H new ATOM 0 HH TYR A 57 -7.550 -7.317 -6.208 1.00 43.41 H new ATOM 927 N GLU A 58 -11.711 -2.580 -2.669 1.00 65.53 N ATOM 928 CA GLU A 58 -12.504 -3.610 -1.974 1.00 5.14 C ATOM 929 C GLU A 58 -13.967 -3.587 -2.435 1.00 23.02 C ATOM 930 O GLU A 58 -14.762 -4.473 -2.104 1.00 13.22 O ATOM 931 CB GLU A 58 -12.407 -3.418 -0.453 1.00 45.51 C ATOM 932 CG GLU A 58 -10.972 -3.473 0.067 1.00 41.23 C ATOM 933 CD GLU A 58 -10.870 -3.316 1.576 1.00 72.42 C ATOM 934 OE1 GLU A 58 -11.365 -2.304 2.115 1.00 40.22 O ATOM 935 OE2 GLU A 58 -10.278 -4.196 2.236 1.00 71.12 O ATOM 0 H GLU A 58 -11.340 -1.852 -2.059 1.00 65.53 H new ATOM 0 HA GLU A 58 -12.093 -4.587 -2.228 1.00 5.14 H new ATOM 0 HB2 GLU A 58 -12.848 -2.458 -0.185 1.00 45.51 H new ATOM 0 HB3 GLU A 58 -12.997 -4.189 0.043 1.00 45.51 H new ATOM 0 HG2 GLU A 58 -10.525 -4.424 -0.223 1.00 41.23 H new ATOM 0 HG3 GLU A 58 -10.389 -2.687 -0.413 1.00 41.23 H new ATOM 942 N ASP A 59 -14.309 -2.552 -3.196 1.00 41.13 N ATOM 943 CA ASP A 59 -15.595 -2.449 -3.874 1.00 23.22 C ATOM 944 C ASP A 59 -15.429 -2.828 -5.366 1.00 24.55 C ATOM 945 O ASP A 59 -14.439 -2.454 -6.000 1.00 61.33 O ATOM 946 CB ASP A 59 -16.121 -1.015 -3.723 1.00 22.24 C ATOM 947 CG ASP A 59 -17.514 -0.829 -4.293 1.00 15.13 C ATOM 948 OD1 ASP A 59 -18.495 -1.161 -3.595 1.00 53.54 O ATOM 949 OD2 ASP A 59 -17.634 -0.339 -5.432 1.00 14.23 O ATOM 0 H ASP A 59 -13.695 -1.754 -3.360 1.00 41.13 H new ATOM 0 HA ASP A 59 -16.314 -3.137 -3.429 1.00 23.22 H new ATOM 0 HB2 ASP A 59 -16.128 -0.746 -2.667 1.00 22.24 H new ATOM 0 HB3 ASP A 59 -15.436 -0.329 -4.222 1.00 22.24 H new