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 -155:sc= 1.26 USER MOD Set 1.2: A 44 HIS : no HE2:sc= 0.7 K(o=2,f=-6.6!) USER MOD Single : A 12 TYR OH : rot 125:sc= -0.0621 USER MOD Single : A 15 THR OG1 : rot 37:sc= 0.618 USER MOD Single : A 18 LYS NZ :NH3+ -156:sc= 1.26 (180deg=1.07) USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0841) USER MOD Single : A 23 GLN : amide:sc= -0.0564 X(o=-0.056,f=-0.056) 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= 0.349 K(o=0.35,f=-6.7!) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 163:sc= -0.0695 (180deg=-0.413) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -74:sc= -0.171 USER MOD Single : A 48 GLN : amide:sc= -0.997 K(o=-1,f=-0.46) USER MOD Single : A 51 MET CE :methyl -150:sc= -0.481 (180deg=-1.58!) USER MOD Single : A 54 LYS NZ :NH3+ 167:sc= 1.7 (180deg=1.42) USER MOD Single : A 55 LYS NZ :NH3+ -107:sc= 0.93 (180deg=-0.0584) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -11.509 -7.323 0.614 1.00 62.11 N ATOM 158 CA GLU A 10 -10.662 -6.808 1.698 1.00 33.33 C ATOM 159 C GLU A 10 -9.161 -6.853 1.346 1.00 71.40 C ATOM 160 O GLU A 10 -8.678 -7.788 0.705 1.00 54.00 O ATOM 161 CB GLU A 10 -10.938 -7.568 3.003 1.00 1.55 C ATOM 162 CG GLU A 10 -10.303 -6.922 4.230 1.00 75.31 C ATOM 163 CD GLU A 10 -10.716 -5.464 4.415 1.00 32.23 C ATOM 164 OE1 GLU A 10 -11.785 -5.207 5.014 1.00 4.45 O ATOM 165 OE2 GLU A 10 -9.976 -4.566 3.955 1.00 4.44 O ATOM 0 HA GLU A 10 -10.922 -5.759 1.837 1.00 33.33 H new ATOM 0 HB2 GLU A 10 -12.015 -7.635 3.154 1.00 1.55 H new ATOM 0 HB3 GLU A 10 -10.566 -8.588 2.906 1.00 1.55 H new ATOM 0 HG2 GLU A 10 -10.582 -7.489 5.118 1.00 75.31 H new ATOM 0 HG3 GLU A 10 -9.218 -6.979 4.144 1.00 75.31 H new ATOM 172 N ALA A 11 -8.434 -5.827 1.794 1.00 41.14 N ATOM 173 CA ALA A 11 -7.000 -5.685 1.511 1.00 71.41 C ATOM 174 C ALA A 11 -6.239 -5.186 2.751 1.00 51.24 C ATOM 175 O ALA A 11 -6.817 -5.056 3.832 1.00 32.00 O ATOM 176 CB ALA A 11 -6.797 -4.728 0.339 1.00 20.54 C ATOM 0 H ALA A 11 -8.819 -5.072 2.362 1.00 41.14 H new ATOM 0 HA ALA A 11 -6.601 -6.664 1.246 1.00 71.41 H new ATOM 0 HB1 ALA A 11 -5.732 -4.626 0.133 1.00 20.54 H new ATOM 0 HB2 ALA A 11 -7.301 -5.122 -0.544 1.00 20.54 H new ATOM 0 HB3 ALA A 11 -7.213 -3.752 0.590 1.00 20.54 H new ATOM 182 N TYR A 12 -4.943 -4.913 2.596 1.00 35.40 N ATOM 183 CA TYR A 12 -4.120 -4.403 3.704 1.00 52.15 C ATOM 184 C TYR A 12 -2.946 -3.551 3.192 1.00 53.23 C ATOM 185 O TYR A 12 -2.383 -3.818 2.131 1.00 2.21 O ATOM 186 CB TYR A 12 -3.598 -5.565 4.566 1.00 34.35 C ATOM 187 CG TYR A 12 -2.781 -6.592 3.797 1.00 55.35 C ATOM 188 CD1 TYR A 12 -3.405 -7.593 3.062 1.00 15.52 C ATOM 189 CD2 TYR A 12 -1.390 -6.560 3.809 1.00 11.23 C ATOM 190 CE1 TYR A 12 -2.670 -8.528 2.363 1.00 42.42 C ATOM 191 CE2 TYR A 12 -0.649 -7.495 3.109 1.00 1.42 C ATOM 192 CZ TYR A 12 -1.295 -8.476 2.388 1.00 42.35 C ATOM 193 OH TYR A 12 -0.565 -9.407 1.689 1.00 34.43 O ATOM 0 H TYR A 12 -4.438 -5.035 1.718 1.00 35.40 H new ATOM 0 HA TYR A 12 -4.754 -3.763 4.317 1.00 52.15 H new ATOM 0 HB2 TYR A 12 -2.986 -5.159 5.371 1.00 34.35 H new ATOM 0 HB3 TYR A 12 -4.446 -6.067 5.032 1.00 34.35 H new ATOM 0 HD1 TYR A 12 -4.484 -7.640 3.038 1.00 15.52 H new ATOM 0 HD2 TYR A 12 -0.881 -5.793 4.374 1.00 11.23 H new ATOM 0 HE1 TYR A 12 -3.172 -9.299 1.798 1.00 42.42 H new ATOM 0 HE2 TYR A 12 0.430 -7.457 3.127 1.00 1.42 H new ATOM 0 HH TYR A 12 0.046 -8.949 1.075 1.00 34.43 H new ATOM 203 N ILE A 13 -2.585 -2.523 3.956 1.00 71.21 N ATOM 204 CA ILE A 13 -1.493 -1.618 3.583 1.00 22.12 C ATOM 205 C ILE A 13 -0.204 -1.944 4.357 1.00 42.45 C ATOM 206 O ILE A 13 -0.221 -2.093 5.581 1.00 13.31 O ATOM 207 CB ILE A 13 -1.890 -0.143 3.848 1.00 0.41 C ATOM 208 CG1 ILE A 13 -3.186 0.203 3.095 1.00 11.11 C ATOM 209 CG2 ILE A 13 -0.761 0.808 3.447 1.00 70.31 C ATOM 210 CD1 ILE A 13 -3.734 1.578 3.418 1.00 13.11 C ATOM 0 H ILE A 13 -3.034 -2.292 4.843 1.00 71.21 H new ATOM 0 HA ILE A 13 -1.306 -1.758 2.518 1.00 22.12 H new ATOM 0 HB ILE A 13 -2.066 -0.022 4.917 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -3.000 0.139 2.023 1.00 11.11 H new ATOM 0 HG13 ILE A 13 -3.943 -0.544 3.332 1.00 11.11 H new ATOM 0 HG21 ILE A 13 -1.065 1.836 3.643 1.00 70.31 H new ATOM 0 HG22 ILE A 13 0.133 0.577 4.027 1.00 70.31 H new ATOM 0 HG23 ILE A 13 -0.545 0.689 2.385 1.00 70.31 H new ATOM 0 HD11 ILE A 13 -4.648 1.748 2.849 1.00 13.11 H new ATOM 0 HD12 ILE A 13 -3.953 1.641 4.484 1.00 13.11 H new ATOM 0 HD13 ILE A 13 -2.996 2.335 3.154 1.00 13.11 H new ATOM 222 N VAL A 14 0.908 -2.052 3.635 1.00 61.54 N ATOM 223 CA VAL A 14 2.218 -2.313 4.244 1.00 52.45 C ATOM 224 C VAL A 14 3.090 -1.046 4.243 1.00 71.15 C ATOM 225 O VAL A 14 3.281 -0.412 3.202 1.00 41.02 O ATOM 226 CB VAL A 14 2.964 -3.449 3.495 1.00 54.21 C ATOM 227 CG1 VAL A 14 4.318 -3.738 4.146 1.00 10.43 C ATOM 228 CG2 VAL A 14 2.104 -4.713 3.440 1.00 72.40 C ATOM 0 H VAL A 14 0.932 -1.963 2.619 1.00 61.54 H new ATOM 0 HA VAL A 14 2.040 -2.622 5.274 1.00 52.45 H new ATOM 0 HB VAL A 14 3.149 -3.117 2.473 1.00 54.21 H new ATOM 0 HG11 VAL A 14 4.820 -4.538 3.602 1.00 10.43 H new ATOM 0 HG12 VAL A 14 4.934 -2.839 4.119 1.00 10.43 H new ATOM 0 HG13 VAL A 14 4.166 -4.043 5.181 1.00 10.43 H new ATOM 0 HG21 VAL A 14 2.644 -5.498 2.911 1.00 72.40 H new ATOM 0 HG22 VAL A 14 1.881 -5.046 4.454 1.00 72.40 H new ATOM 0 HG23 VAL A 14 1.173 -4.497 2.916 1.00 72.40 H new ATOM 238 N THR A 15 3.615 -0.679 5.408 1.00 22.53 N ATOM 239 CA THR A 15 4.441 0.526 5.541 1.00 10.12 C ATOM 240 C THR A 15 5.931 0.218 5.340 1.00 32.24 C ATOM 241 O THR A 15 6.549 -0.468 6.158 1.00 54.12 O ATOM 242 CB THR A 15 4.256 1.189 6.927 1.00 71.51 C ATOM 243 OG1 THR A 15 4.585 0.258 7.971 1.00 50.42 O ATOM 244 CG2 THR A 15 2.823 1.680 7.114 1.00 32.15 C ATOM 0 H THR A 15 3.485 -1.197 6.277 1.00 22.53 H new ATOM 0 HA THR A 15 4.108 1.212 4.762 1.00 10.12 H new ATOM 0 HB THR A 15 4.927 2.046 6.980 1.00 71.51 H new ATOM 0 HG1 THR A 15 5.341 -0.297 7.688 1.00 50.42 H new ATOM 0 HG21 THR A 15 2.722 2.141 8.096 1.00 32.15 H new ATOM 0 HG22 THR A 15 2.586 2.413 6.343 1.00 32.15 H new ATOM 0 HG23 THR A 15 2.136 0.837 7.037 1.00 32.15 H new ATOM 252 N ILE A 16 6.502 0.733 4.254 1.00 55.31 N ATOM 253 CA ILE A 16 7.928 0.556 3.963 1.00 45.32 C ATOM 254 C ILE A 16 8.666 1.906 3.984 1.00 11.22 C ATOM 255 O ILE A 16 8.038 2.966 4.052 1.00 70.55 O ATOM 256 CB ILE A 16 8.150 -0.122 2.584 1.00 61.32 C ATOM 257 CG1 ILE A 16 7.729 0.817 1.440 1.00 21.00 C ATOM 258 CG2 ILE A 16 7.379 -1.443 2.502 1.00 44.14 C ATOM 259 CD1 ILE A 16 8.010 0.266 0.061 1.00 13.11 C ATOM 0 H ILE A 16 5.998 1.280 3.556 1.00 55.31 H new ATOM 0 HA ILE A 16 8.331 -0.091 4.742 1.00 45.32 H new ATOM 0 HB ILE A 16 9.214 -0.335 2.479 1.00 61.32 H new ATOM 0 HG12 ILE A 16 6.663 1.025 1.527 1.00 21.00 H new ATOM 0 HG13 ILE A 16 8.249 1.768 1.554 1.00 21.00 H new ATOM 0 HG21 ILE A 16 7.547 -1.903 1.528 1.00 44.14 H new ATOM 0 HG22 ILE A 16 7.726 -2.116 3.286 1.00 44.14 H new ATOM 0 HG23 ILE A 16 6.314 -1.251 2.633 1.00 44.14 H new ATOM 0 HD11 ILE A 16 7.686 0.985 -0.691 1.00 13.11 H new ATOM 0 HD12 ILE A 16 9.079 0.085 -0.048 1.00 13.11 H new ATOM 0 HD13 ILE A 16 7.468 -0.670 -0.074 1.00 13.11 H new ATOM 271 N GLU A 17 9.994 1.869 3.928 1.00 33.20 N ATOM 272 CA GLU A 17 10.796 3.097 3.874 1.00 62.32 C ATOM 273 C GLU A 17 11.877 3.018 2.787 1.00 14.13 C ATOM 274 O GLU A 17 12.677 2.078 2.741 1.00 53.42 O ATOM 275 CB GLU A 17 11.418 3.395 5.250 1.00 12.04 C ATOM 276 CG GLU A 17 12.194 2.229 5.857 1.00 2.34 C ATOM 277 CD GLU A 17 12.777 2.561 7.225 1.00 61.42 C ATOM 278 OE1 GLU A 17 12.000 2.932 8.131 1.00 74.44 O ATOM 279 OE2 GLU A 17 14.012 2.462 7.398 1.00 54.11 O ATOM 0 H GLU A 17 10.540 1.008 3.919 1.00 33.20 H new ATOM 0 HA GLU A 17 10.131 3.919 3.610 1.00 62.32 H new ATOM 0 HB2 GLU A 17 12.087 4.251 5.155 1.00 12.04 H new ATOM 0 HB3 GLU A 17 10.625 3.685 5.939 1.00 12.04 H new ATOM 0 HG2 GLU A 17 11.534 1.366 5.947 1.00 2.34 H new ATOM 0 HG3 GLU A 17 13.001 1.944 5.182 1.00 2.34 H new ATOM 286 N LYS A 18 11.890 4.017 1.908 1.00 34.45 N ATOM 287 CA LYS A 18 12.835 4.071 0.784 1.00 14.15 C ATOM 288 C LYS A 18 13.803 5.253 0.929 1.00 63.22 C ATOM 289 O LYS A 18 13.705 6.040 1.873 1.00 42.14 O ATOM 290 CB LYS A 18 12.078 4.182 -0.550 1.00 1.45 C ATOM 291 CG LYS A 18 11.190 2.982 -0.871 1.00 54.12 C ATOM 292 CD LYS A 18 10.523 3.129 -2.237 1.00 12.11 C ATOM 293 CE LYS A 18 9.623 1.940 -2.560 1.00 12.13 C ATOM 294 NZ LYS A 18 8.977 2.070 -3.890 1.00 63.41 N ATOM 0 H LYS A 18 11.251 4.811 1.950 1.00 34.45 H new ATOM 0 HA LYS A 18 13.414 3.147 0.793 1.00 14.15 H new ATOM 0 HB2 LYS A 18 11.461 5.081 -0.531 1.00 1.45 H new ATOM 0 HB3 LYS A 18 12.801 4.309 -1.355 1.00 1.45 H new ATOM 0 HG2 LYS A 18 11.788 2.071 -0.853 1.00 54.12 H new ATOM 0 HG3 LYS A 18 10.426 2.877 -0.101 1.00 54.12 H new ATOM 0 HD2 LYS A 18 9.934 4.046 -2.257 1.00 12.11 H new ATOM 0 HD3 LYS A 18 11.289 3.225 -3.007 1.00 12.11 H new ATOM 0 HE2 LYS A 18 10.212 1.023 -2.532 1.00 12.13 H new ATOM 0 HE3 LYS A 18 8.855 1.849 -1.792 1.00 12.13 H new ATOM 0 HZ1 LYS A 18 8.106 1.503 -3.910 1.00 63.41 H new ATOM 0 HZ2 LYS A 18 8.744 3.068 -4.067 1.00 63.41 H new ATOM 0 HZ3 LYS A 18 9.628 1.731 -4.627 1.00 63.41 H new ATOM 308 N GLY A 19 14.733 5.381 -0.015 1.00 32.23 N ATOM 309 CA GLY A 19 15.698 6.477 0.020 1.00 70.14 C ATOM 310 C GLY A 19 17.063 6.063 0.565 1.00 51.44 C ATOM 311 O GLY A 19 17.591 5.010 0.203 1.00 65.30 O ATOM 0 H GLY A 19 14.839 4.746 -0.806 1.00 32.23 H new ATOM 0 HA2 GLY A 19 15.822 6.875 -0.987 1.00 70.14 H new ATOM 0 HA3 GLY A 19 15.299 7.284 0.634 1.00 70.14 H new ATOM 315 N LYS A 20 17.645 6.902 1.419 1.00 72.43 N ATOM 316 CA LYS A 20 18.974 6.642 1.989 1.00 32.11 C ATOM 317 C LYS A 20 18.914 6.534 3.523 1.00 11.40 C ATOM 318 O LYS A 20 18.015 7.091 4.151 1.00 3.35 O ATOM 319 CB LYS A 20 19.945 7.766 1.584 1.00 41.43 C ATOM 320 CG LYS A 20 20.147 7.903 0.077 1.00 12.24 C ATOM 321 CD LYS A 20 20.730 6.633 -0.542 1.00 2.32 C ATOM 322 CE LYS A 20 21.036 6.811 -2.027 1.00 12.53 C ATOM 323 NZ LYS A 20 19.822 7.143 -2.817 1.00 15.40 N ATOM 0 H LYS A 20 17.218 7.773 1.735 1.00 72.43 H new ATOM 0 HA LYS A 20 19.330 5.690 1.596 1.00 32.11 H new ATOM 0 HB2 LYS A 20 19.573 8.712 1.977 1.00 41.43 H new ATOM 0 HB3 LYS A 20 20.911 7.583 2.054 1.00 41.43 H new ATOM 0 HG2 LYS A 20 19.193 8.132 -0.397 1.00 12.24 H new ATOM 0 HG3 LYS A 20 20.812 8.743 -0.124 1.00 12.24 H new ATOM 0 HD2 LYS A 20 21.643 6.358 -0.014 1.00 2.32 H new ATOM 0 HD3 LYS A 20 20.027 5.810 -0.412 1.00 2.32 H new ATOM 0 HE2 LYS A 20 21.775 7.602 -2.151 1.00 12.53 H new ATOM 0 HE3 LYS A 20 21.481 5.895 -2.416 1.00 12.53 H new ATOM 0 HZ1 LYS A 20 20.059 7.154 -3.830 1.00 15.40 H new ATOM 0 HZ2 LYS A 20 19.087 6.428 -2.641 1.00 15.40 H new ATOM 0 HZ3 LYS A 20 19.469 8.079 -2.534 1.00 15.40 H new ATOM 337 N PRO A 21 19.866 5.804 4.149 1.00 30.40 N ATOM 338 CA PRO A 21 19.943 5.690 5.620 1.00 15.31 C ATOM 339 C PRO A 21 19.867 7.057 6.329 1.00 65.45 C ATOM 340 O PRO A 21 20.611 7.984 6.005 1.00 32.33 O ATOM 341 CB PRO A 21 21.311 5.033 5.846 1.00 61.43 C ATOM 342 CG PRO A 21 21.543 4.230 4.610 1.00 35.52 C ATOM 343 CD PRO A 21 20.931 5.024 3.481 1.00 13.55 C ATOM 0 HA PRO A 21 19.107 5.124 6.031 1.00 15.31 H new ATOM 0 HB2 PRO A 21 22.092 5.780 5.988 1.00 61.43 H new ATOM 0 HB3 PRO A 21 21.307 4.403 6.735 1.00 61.43 H new ATOM 0 HG2 PRO A 21 22.608 4.070 4.442 1.00 35.52 H new ATOM 0 HG3 PRO A 21 21.081 3.246 4.691 1.00 35.52 H new ATOM 0 HD2 PRO A 21 21.664 5.673 3.002 1.00 13.55 H new ATOM 0 HD3 PRO A 21 20.527 4.374 2.705 1.00 13.55 H new ATOM 351 N GLY A 22 18.953 7.178 7.288 1.00 1.54 N ATOM 352 CA GLY A 22 18.732 8.456 7.957 1.00 25.14 C ATOM 353 C GLY A 22 17.665 9.298 7.263 1.00 23.24 C ATOM 354 O GLY A 22 16.720 9.764 7.902 1.00 74.32 O ATOM 0 H GLY A 22 18.360 6.416 7.616 1.00 1.54 H new ATOM 0 HA2 GLY A 22 18.434 8.276 8.990 1.00 25.14 H new ATOM 0 HA3 GLY A 22 19.668 9.014 7.988 1.00 25.14 H new ATOM 358 N GLN A 23 17.820 9.491 5.953 1.00 70.31 N ATOM 359 CA GLN A 23 16.844 10.243 5.153 1.00 2.25 C ATOM 360 C GLN A 23 15.902 9.294 4.395 1.00 14.55 C ATOM 361 O GLN A 23 16.033 9.107 3.179 1.00 20.24 O ATOM 362 CB GLN A 23 17.563 11.172 4.158 1.00 42.24 C ATOM 363 CG GLN A 23 18.480 12.204 4.811 1.00 42.32 C ATOM 364 CD GLN A 23 17.741 13.148 5.742 1.00 32.11 C ATOM 365 OE1 GLN A 23 17.633 12.910 6.937 1.00 21.52 O ATOM 366 NE2 GLN A 23 17.226 14.233 5.198 1.00 11.14 N ATOM 0 H GLN A 23 18.614 9.137 5.419 1.00 70.31 H new ATOM 0 HA GLN A 23 16.248 10.847 5.837 1.00 2.25 H new ATOM 0 HB2 GLN A 23 18.151 10.564 3.471 1.00 42.24 H new ATOM 0 HB3 GLN A 23 16.815 11.694 3.561 1.00 42.24 H new ATOM 0 HG2 GLN A 23 19.260 11.687 5.370 1.00 42.32 H new ATOM 0 HG3 GLN A 23 18.977 12.784 4.033 1.00 42.32 H new ATOM 0 HE21 GLN A 23 17.334 14.402 4.198 1.00 11.14 H new ATOM 0 HE22 GLN A 23 16.720 14.903 5.777 1.00 11.14 H new ATOM 375 N THR A 24 14.965 8.679 5.117 1.00 62.35 N ATOM 376 CA THR A 24 14.028 7.723 4.509 1.00 4.30 C ATOM 377 C THR A 24 12.643 8.332 4.292 1.00 24.30 C ATOM 378 O THR A 24 12.173 9.154 5.080 1.00 73.03 O ATOM 379 CB THR A 24 13.858 6.442 5.360 1.00 74.53 C ATOM 380 OG1 THR A 24 13.389 6.769 6.679 1.00 5.11 O ATOM 381 CG2 THR A 24 15.165 5.665 5.450 1.00 10.13 C ATOM 0 H THR A 24 14.832 8.822 6.118 1.00 62.35 H new ATOM 0 HA THR A 24 14.471 7.465 3.547 1.00 4.30 H new ATOM 0 HB THR A 24 13.117 5.812 4.867 1.00 74.53 H new ATOM 0 HG1 THR A 24 13.286 5.947 7.203 1.00 5.11 H new ATOM 0 HG21 THR A 24 15.015 4.770 6.054 1.00 10.13 H new ATOM 0 HG22 THR A 24 15.487 5.378 4.449 1.00 10.13 H new ATOM 0 HG23 THR A 24 15.929 6.291 5.911 1.00 10.13 H new ATOM 389 N VAL A 25 11.991 7.916 3.211 1.00 53.12 N ATOM 390 CA VAL A 25 10.614 8.322 2.924 1.00 11.10 C ATOM 391 C VAL A 25 9.661 7.137 3.122 1.00 60.24 C ATOM 392 O VAL A 25 9.855 6.069 2.536 1.00 64.22 O ATOM 393 CB VAL A 25 10.473 8.851 1.474 1.00 61.20 C ATOM 394 CG1 VAL A 25 9.043 9.324 1.193 1.00 60.40 C ATOM 395 CG2 VAL A 25 11.481 9.970 1.212 1.00 23.30 C ATOM 0 H VAL A 25 12.396 7.293 2.512 1.00 53.12 H new ATOM 0 HA VAL A 25 10.356 9.124 3.615 1.00 11.10 H new ATOM 0 HB VAL A 25 10.688 8.029 0.791 1.00 61.20 H new ATOM 0 HG11 VAL A 25 8.975 9.689 0.168 1.00 60.40 H new ATOM 0 HG12 VAL A 25 8.352 8.492 1.328 1.00 60.40 H new ATOM 0 HG13 VAL A 25 8.783 10.127 1.883 1.00 60.40 H new ATOM 0 HG21 VAL A 25 11.368 10.330 0.189 1.00 23.30 H new ATOM 0 HG22 VAL A 25 11.302 10.791 1.907 1.00 23.30 H new ATOM 0 HG23 VAL A 25 12.492 9.589 1.353 1.00 23.30 H new ATOM 405 N THR A 26 8.646 7.321 3.957 1.00 52.33 N ATOM 406 CA THR A 26 7.688 6.249 4.247 1.00 21.43 C ATOM 407 C THR A 26 6.716 6.043 3.081 1.00 24.13 C ATOM 408 O THR A 26 5.927 6.932 2.757 1.00 52.02 O ATOM 409 CB THR A 26 6.864 6.549 5.525 1.00 73.30 C ATOM 410 OG1 THR A 26 7.739 6.893 6.612 1.00 43.14 O ATOM 411 CG2 THR A 26 6.008 5.352 5.926 1.00 22.23 C ATOM 0 H THR A 26 8.461 8.197 4.446 1.00 52.33 H new ATOM 0 HA THR A 26 8.276 5.344 4.401 1.00 21.43 H new ATOM 0 HB THR A 26 6.206 7.389 5.304 1.00 73.30 H new ATOM 0 HG1 THR A 26 7.207 7.082 7.413 1.00 43.14 H new ATOM 0 HG21 THR A 26 5.442 5.594 6.826 1.00 22.23 H new ATOM 0 HG22 THR A 26 5.318 5.111 5.117 1.00 22.23 H new ATOM 0 HG23 THR A 26 6.651 4.494 6.122 1.00 22.23 H new ATOM 419 N TRP A 27 6.776 4.872 2.456 1.00 33.25 N ATOM 420 CA TRP A 27 5.872 4.527 1.358 1.00 64.12 C ATOM 421 C TRP A 27 4.849 3.472 1.792 1.00 71.02 C ATOM 422 O TRP A 27 5.193 2.465 2.410 1.00 13.03 O ATOM 423 CB TRP A 27 6.666 4.024 0.146 1.00 21.31 C ATOM 424 CG TRP A 27 7.415 5.112 -0.563 1.00 33.13 C ATOM 425 CD1 TRP A 27 8.657 5.590 -0.262 1.00 44.52 C ATOM 426 CD2 TRP A 27 6.959 5.861 -1.693 1.00 43.11 C ATOM 427 NE1 TRP A 27 9.003 6.588 -1.139 1.00 34.50 N ATOM 428 CE2 TRP A 27 7.974 6.776 -2.024 1.00 54.11 C ATOM 429 CE3 TRP A 27 5.786 5.846 -2.455 1.00 14.23 C ATOM 430 CZ2 TRP A 27 7.853 7.668 -3.088 1.00 34.13 C ATOM 431 CZ3 TRP A 27 5.667 6.732 -3.510 1.00 65.34 C ATOM 432 CH2 TRP A 27 6.695 7.631 -3.818 1.00 22.31 C ATOM 0 H TRP A 27 7.445 4.139 2.691 1.00 33.25 H new ATOM 0 HA TRP A 27 5.331 5.430 1.077 1.00 64.12 H new ATOM 0 HB2 TRP A 27 7.371 3.260 0.474 1.00 21.31 H new ATOM 0 HB3 TRP A 27 5.982 3.546 -0.555 1.00 21.31 H new ATOM 0 HD1 TRP A 27 9.277 5.235 0.548 1.00 44.52 H new ATOM 0 HE1 TRP A 27 9.882 7.105 -1.133 1.00 34.50 H new ATOM 0 HE3 TRP A 27 4.988 5.156 -2.224 1.00 14.23 H new ATOM 0 HZ2 TRP A 27 8.644 8.363 -3.328 1.00 34.13 H new ATOM 0 HZ3 TRP A 27 4.766 6.730 -4.106 1.00 65.34 H new ATOM 0 HH2 TRP A 27 6.572 8.310 -4.649 1.00 22.31 H new ATOM 443 N TYR A 28 3.588 3.718 1.467 1.00 75.20 N ATOM 444 CA TYR A 28 2.498 2.803 1.800 1.00 50.32 C ATOM 445 C TYR A 28 2.126 1.933 0.591 1.00 44.25 C ATOM 446 O TYR A 28 1.655 2.435 -0.434 1.00 34.03 O ATOM 447 CB TYR A 28 1.278 3.603 2.276 1.00 15.45 C ATOM 448 CG TYR A 28 1.539 4.435 3.517 1.00 2.12 C ATOM 449 CD1 TYR A 28 2.262 5.622 3.444 1.00 63.01 C ATOM 450 CD2 TYR A 28 1.068 4.033 4.762 1.00 35.05 C ATOM 451 CE1 TYR A 28 2.505 6.383 4.570 1.00 24.22 C ATOM 452 CE2 TYR A 28 1.305 4.789 5.893 1.00 63.11 C ATOM 453 CZ TYR A 28 2.024 5.962 5.792 1.00 51.05 C ATOM 454 OH TYR A 28 2.260 6.721 6.918 1.00 62.21 O ATOM 0 H TYR A 28 3.289 4.555 0.966 1.00 75.20 H new ATOM 0 HA TYR A 28 2.829 2.143 2.602 1.00 50.32 H new ATOM 0 HB2 TYR A 28 0.950 4.261 1.471 1.00 15.45 H new ATOM 0 HB3 TYR A 28 0.459 2.913 2.478 1.00 15.45 H new ATOM 0 HD1 TYR A 28 2.640 5.954 2.488 1.00 63.01 H new ATOM 0 HD2 TYR A 28 0.507 3.114 4.846 1.00 35.05 H new ATOM 0 HE1 TYR A 28 3.068 7.302 4.494 1.00 24.22 H new ATOM 0 HE2 TYR A 28 0.929 4.464 6.852 1.00 63.11 H new ATOM 0 HH TYR A 28 1.854 6.286 7.697 1.00 62.21 H new ATOM 464 N GLN A 29 2.348 0.629 0.719 1.00 63.32 N ATOM 465 CA GLN A 29 2.042 -0.326 -0.348 1.00 3.10 C ATOM 466 C GLN A 29 0.696 -1.019 -0.114 1.00 32.13 C ATOM 467 O GLN A 29 0.534 -1.774 0.844 1.00 55.22 O ATOM 468 CB GLN A 29 3.137 -1.391 -0.448 1.00 1.03 C ATOM 469 CG GLN A 29 4.508 -0.845 -0.827 1.00 40.21 C ATOM 470 CD GLN A 29 5.499 -1.952 -1.130 1.00 54.34 C ATOM 471 OE1 GLN A 29 5.421 -3.038 -0.568 1.00 1.13 O ATOM 472 NE2 GLN A 29 6.430 -1.695 -2.031 1.00 22.40 N ATOM 0 H GLN A 29 2.742 0.203 1.558 1.00 63.32 H new ATOM 0 HA GLN A 29 1.990 0.239 -1.278 1.00 3.10 H new ATOM 0 HB2 GLN A 29 3.216 -1.906 0.509 1.00 1.03 H new ATOM 0 HB3 GLN A 29 2.838 -2.135 -1.186 1.00 1.03 H new ATOM 0 HG2 GLN A 29 4.411 -0.197 -1.698 1.00 40.21 H new ATOM 0 HG3 GLN A 29 4.890 -0.230 -0.013 1.00 40.21 H new ATOM 0 HE21 GLN A 29 6.466 -0.780 -2.480 1.00 22.40 H new ATOM 0 HE22 GLN A 29 7.112 -2.412 -2.278 1.00 22.40 H new ATOM 481 N LEU A 30 -0.263 -0.768 -0.994 1.00 23.13 N ATOM 482 CA LEU A 30 -1.567 -1.433 -0.913 1.00 71.54 C ATOM 483 C LEU A 30 -1.484 -2.856 -1.487 1.00 32.15 C ATOM 484 O LEU A 30 -1.291 -3.042 -2.689 1.00 64.31 O ATOM 485 CB LEU A 30 -2.633 -0.616 -1.662 1.00 60.53 C ATOM 486 CG LEU A 30 -4.058 -1.210 -1.649 1.00 11.52 C ATOM 487 CD1 LEU A 30 -4.582 -1.327 -0.221 1.00 31.13 C ATOM 488 CD2 LEU A 30 -5.001 -0.367 -2.507 1.00 24.51 C ATOM 0 H LEU A 30 -0.169 -0.113 -1.770 1.00 23.13 H new ATOM 0 HA LEU A 30 -1.854 -1.500 0.136 1.00 71.54 H new ATOM 0 HB2 LEU A 30 -2.671 0.383 -1.228 1.00 60.53 H new ATOM 0 HB3 LEU A 30 -2.316 -0.501 -2.698 1.00 60.53 H new ATOM 0 HG LEU A 30 -4.014 -2.212 -2.076 1.00 11.52 H new ATOM 0 HD11 LEU A 30 -5.587 -1.748 -0.236 1.00 31.13 H new ATOM 0 HD12 LEU A 30 -3.925 -1.978 0.356 1.00 31.13 H new ATOM 0 HD13 LEU A 30 -4.609 -0.339 0.239 1.00 31.13 H new ATOM 0 HD21 LEU A 30 -6.000 -0.802 -2.485 1.00 24.51 H new ATOM 0 HD22 LEU A 30 -5.039 0.649 -2.115 1.00 24.51 H new ATOM 0 HD23 LEU A 30 -4.637 -0.346 -3.534 1.00 24.51 H new ATOM 500 N ARG A 31 -1.610 -3.857 -0.619 1.00 44.20 N ATOM 501 CA ARG A 31 -1.589 -5.265 -1.040 1.00 53.43 C ATOM 502 C ARG A 31 -2.914 -5.961 -0.691 1.00 24.53 C ATOM 503 O ARG A 31 -3.736 -5.414 0.043 1.00 25.15 O ATOM 504 CB ARG A 31 -0.414 -6.004 -0.380 1.00 62.42 C ATOM 505 CG ARG A 31 0.953 -5.392 -0.675 1.00 71.45 C ATOM 506 CD ARG A 31 2.086 -6.207 -0.057 1.00 43.55 C ATOM 507 NE ARG A 31 3.401 -5.604 -0.292 1.00 44.43 N ATOM 508 CZ ARG A 31 4.504 -6.290 -0.462 1.00 4.53 C ATOM 509 NH1 ARG A 31 4.478 -7.586 -0.458 1.00 43.53 N ATOM 510 NH2 ARG A 31 5.631 -5.681 -0.634 1.00 14.45 N ATOM 0 H ARG A 31 -1.728 -3.723 0.385 1.00 44.20 H new ATOM 0 HA ARG A 31 -1.461 -5.293 -2.122 1.00 53.43 H new ATOM 0 HB2 ARG A 31 -0.568 -6.019 0.699 1.00 62.42 H new ATOM 0 HB3 ARG A 31 -0.416 -7.041 -0.716 1.00 62.42 H new ATOM 0 HG2 ARG A 31 1.097 -5.329 -1.754 1.00 71.45 H new ATOM 0 HG3 ARG A 31 0.986 -4.373 -0.289 1.00 71.45 H new ATOM 0 HD2 ARG A 31 1.919 -6.301 1.016 1.00 43.55 H new ATOM 0 HD3 ARG A 31 2.072 -7.215 -0.471 1.00 43.55 H new ATOM 0 HE ARG A 31 3.461 -4.586 -0.325 1.00 44.43 H new ATOM 0 HH11 ARG A 31 3.595 -8.078 -0.322 1.00 43.53 H new ATOM 0 HH12 ARG A 31 5.341 -8.114 -0.591 1.00 43.53 H new ATOM 0 HH21 ARG A 31 5.664 -4.662 -0.638 1.00 14.45 H new ATOM 0 HH22 ARG A 31 6.487 -6.220 -0.766 1.00 14.45 H new ATOM 524 N ALA A 32 -3.114 -7.172 -1.211 1.00 12.45 N ATOM 525 CA ALA A 32 -4.355 -7.920 -0.968 1.00 51.33 C ATOM 526 C ALA A 32 -4.084 -9.418 -0.758 1.00 14.23 C ATOM 527 O ALA A 32 -3.198 -9.995 -1.388 1.00 12.43 O ATOM 528 CB ALA A 32 -5.333 -7.712 -2.124 1.00 21.53 C ATOM 0 H ALA A 32 -2.438 -7.657 -1.801 1.00 12.45 H new ATOM 0 HA ALA A 32 -4.800 -7.535 -0.051 1.00 51.33 H new ATOM 0 HB1 ALA A 32 -6.248 -8.272 -1.931 1.00 21.53 H new ATOM 0 HB2 ALA A 32 -5.568 -6.652 -2.215 1.00 21.53 H new ATOM 0 HB3 ALA A 32 -4.881 -8.064 -3.051 1.00 21.53 H new ATOM 534 N ASP A 33 -4.857 -10.036 0.134 1.00 51.22 N ATOM 535 CA ASP A 33 -4.717 -11.466 0.441 1.00 64.31 C ATOM 536 C ASP A 33 -5.149 -12.353 -0.739 1.00 12.03 C ATOM 537 O ASP A 33 -4.784 -13.527 -0.817 1.00 3.23 O ATOM 538 CB ASP A 33 -5.565 -11.813 1.667 1.00 5.02 C ATOM 539 CG ASP A 33 -5.307 -10.885 2.838 1.00 54.42 C ATOM 540 OD1 ASP A 33 -5.939 -9.807 2.897 1.00 42.04 O ATOM 541 OD2 ASP A 33 -4.478 -11.224 3.707 1.00 43.30 O ATOM 0 H ASP A 33 -5.593 -9.568 0.662 1.00 51.22 H new ATOM 0 HA ASP A 33 -3.663 -11.659 0.639 1.00 64.31 H new ATOM 0 HB2 ASP A 33 -6.620 -11.768 1.398 1.00 5.02 H new ATOM 0 HB3 ASP A 33 -5.357 -12.839 1.969 1.00 5.02 H new ATOM 546 N HIS A 34 -5.942 -11.783 -1.645 1.00 41.52 N ATOM 547 CA HIS A 34 -6.486 -12.522 -2.788 1.00 44.55 C ATOM 548 C HIS A 34 -6.023 -11.905 -4.124 1.00 13.13 C ATOM 549 O HIS A 34 -6.081 -10.690 -4.297 1.00 42.11 O ATOM 550 CB HIS A 34 -8.018 -12.531 -2.720 1.00 4.22 C ATOM 551 CG HIS A 34 -8.560 -13.155 -1.464 1.00 20.12 C ATOM 552 ND1 HIS A 34 -8.878 -12.429 -0.331 1.00 13.52 N ATOM 553 CD2 HIS A 34 -8.843 -14.447 -1.163 1.00 63.14 C ATOM 554 CE1 HIS A 34 -9.330 -13.245 0.601 1.00 70.51 C ATOM 555 NE2 HIS A 34 -9.320 -14.466 0.121 1.00 14.21 N ATOM 0 H HIS A 34 -6.225 -10.804 -1.610 1.00 41.52 H new ATOM 0 HA HIS A 34 -6.113 -13.545 -2.740 1.00 44.55 H new ATOM 0 HB2 HIS A 34 -8.383 -11.507 -2.794 1.00 4.22 H new ATOM 0 HB3 HIS A 34 -8.409 -13.071 -3.582 1.00 4.22 H new ATOM 0 HD2 HIS A 34 -8.716 -15.300 -1.813 1.00 63.14 H new ATOM 0 HE1 HIS A 34 -9.653 -12.957 1.591 1.00 70.51 H new ATOM 0 HE2 HIS A 34 -9.621 -15.300 0.626 1.00 14.21 H new ATOM 564 N PRO A 35 -5.560 -12.725 -5.094 1.00 62.14 N ATOM 565 CA PRO A 35 -5.458 -14.190 -4.953 1.00 42.34 C ATOM 566 C PRO A 35 -4.210 -14.636 -4.170 1.00 12.33 C ATOM 567 O PRO A 35 -4.189 -15.717 -3.580 1.00 72.03 O ATOM 568 CB PRO A 35 -5.378 -14.656 -6.410 1.00 40.41 C ATOM 569 CG PRO A 35 -4.669 -13.545 -7.112 1.00 41.44 C ATOM 570 CD PRO A 35 -5.110 -12.271 -6.428 1.00 41.34 C ATOM 0 HA PRO A 35 -6.291 -14.609 -4.388 1.00 42.34 H new ATOM 0 HB2 PRO A 35 -4.832 -15.595 -6.498 1.00 40.41 H new ATOM 0 HB3 PRO A 35 -6.370 -14.823 -6.830 1.00 40.41 H new ATOM 0 HG2 PRO A 35 -3.588 -13.669 -7.046 1.00 41.44 H new ATOM 0 HG3 PRO A 35 -4.924 -13.527 -8.172 1.00 41.44 H new ATOM 0 HD2 PRO A 35 -4.293 -11.554 -6.352 1.00 41.34 H new ATOM 0 HD3 PRO A 35 -5.914 -11.780 -6.976 1.00 41.34 H new ATOM 578 N LYS A 36 -3.179 -13.792 -4.159 1.00 45.24 N ATOM 579 CA LYS A 36 -1.924 -14.092 -3.455 1.00 1.44 C ATOM 580 C LYS A 36 -1.483 -12.904 -2.585 1.00 54.40 C ATOM 581 O LYS A 36 -1.388 -11.777 -3.074 1.00 33.33 O ATOM 582 CB LYS A 36 -0.808 -14.432 -4.459 1.00 51.12 C ATOM 583 CG LYS A 36 -1.023 -15.735 -5.226 1.00 51.44 C ATOM 584 CD LYS A 36 -1.013 -16.953 -4.302 1.00 25.23 C ATOM 585 CE LYS A 36 -1.095 -18.260 -5.080 1.00 44.22 C ATOM 586 NZ LYS A 36 0.046 -18.412 -6.022 1.00 4.20 N ATOM 0 H LYS A 36 -3.185 -12.888 -4.632 1.00 45.24 H new ATOM 0 HA LYS A 36 -2.104 -14.953 -2.811 1.00 1.44 H new ATOM 0 HB2 LYS A 36 -0.718 -13.614 -5.174 1.00 51.12 H new ATOM 0 HB3 LYS A 36 0.139 -14.492 -3.923 1.00 51.12 H new ATOM 0 HG2 LYS A 36 -1.974 -15.690 -5.757 1.00 51.44 H new ATOM 0 HG3 LYS A 36 -0.243 -15.845 -5.979 1.00 51.44 H new ATOM 0 HD2 LYS A 36 -0.103 -16.945 -3.701 1.00 25.23 H new ATOM 0 HD3 LYS A 36 -1.853 -16.890 -3.610 1.00 25.23 H new ATOM 0 HE2 LYS A 36 -1.106 -19.098 -4.383 1.00 44.22 H new ATOM 0 HE3 LYS A 36 -2.032 -18.295 -5.635 1.00 44.22 H new ATOM 0 HZ1 LYS A 36 0.123 -19.407 -6.316 1.00 4.20 H new ATOM 0 HZ2 LYS A 36 -0.113 -17.815 -6.859 1.00 4.20 H new ATOM 0 HZ3 LYS A 36 0.926 -18.121 -5.551 1.00 4.20 H new ATOM 600 N PRO A 37 -1.168 -13.142 -1.290 1.00 51.11 N ATOM 601 CA PRO A 37 -0.748 -12.068 -0.359 1.00 21.20 C ATOM 602 C PRO A 37 0.626 -11.456 -0.707 1.00 73.42 C ATOM 603 O PRO A 37 1.186 -10.668 0.059 1.00 34.30 O ATOM 604 CB PRO A 37 -0.701 -12.784 1.003 1.00 4.22 C ATOM 605 CG PRO A 37 -0.468 -14.220 0.668 1.00 23.30 C ATOM 606 CD PRO A 37 -1.206 -14.462 -0.625 1.00 73.22 C ATOM 0 HA PRO A 37 -1.430 -11.219 -0.392 1.00 21.20 H new ATOM 0 HB2 PRO A 37 0.098 -12.389 1.631 1.00 4.22 H new ATOM 0 HB3 PRO A 37 -1.633 -12.652 1.552 1.00 4.22 H new ATOM 0 HG2 PRO A 37 0.596 -14.428 0.556 1.00 23.30 H new ATOM 0 HG3 PRO A 37 -0.839 -14.872 1.459 1.00 23.30 H new ATOM 0 HD2 PRO A 37 -0.721 -15.230 -1.227 1.00 73.22 H new ATOM 0 HD3 PRO A 37 -2.229 -14.794 -0.448 1.00 73.22 H new ATOM 614 N ASP A 38 1.176 -11.838 -1.855 1.00 52.51 N ATOM 615 CA ASP A 38 2.434 -11.267 -2.343 1.00 23.42 C ATOM 616 C ASP A 38 2.177 -10.211 -3.430 1.00 63.43 C ATOM 617 O ASP A 38 3.110 -9.567 -3.914 1.00 40.51 O ATOM 618 CB ASP A 38 3.323 -12.379 -2.902 1.00 11.02 C ATOM 619 CG ASP A 38 3.545 -13.496 -1.902 1.00 42.53 C ATOM 620 OD1 ASP A 38 4.202 -13.253 -0.871 1.00 33.43 O ATOM 621 OD2 ASP A 38 3.067 -14.625 -2.142 1.00 43.20 O ATOM 0 H ASP A 38 0.771 -12.544 -2.470 1.00 52.51 H new ATOM 0 HA ASP A 38 2.937 -10.781 -1.507 1.00 23.42 H new ATOM 0 HB2 ASP A 38 2.867 -12.787 -3.804 1.00 11.02 H new ATOM 0 HB3 ASP A 38 4.286 -11.959 -3.194 1.00 11.02 H new ATOM 626 N SER A 39 0.908 -10.041 -3.804 1.00 23.34 N ATOM 627 CA SER A 39 0.524 -9.126 -4.891 1.00 4.52 C ATOM 628 C SER A 39 0.548 -7.657 -4.444 1.00 74.21 C ATOM 629 O SER A 39 0.166 -7.329 -3.318 1.00 41.42 O ATOM 630 CB SER A 39 -0.875 -9.473 -5.415 1.00 40.30 C ATOM 631 OG SER A 39 -1.241 -8.634 -6.501 1.00 64.32 O ATOM 0 H SER A 39 0.122 -10.526 -3.371 1.00 23.34 H new ATOM 0 HA SER A 39 1.259 -9.252 -5.686 1.00 4.52 H new ATOM 0 HB2 SER A 39 -0.898 -10.515 -5.734 1.00 40.30 H new ATOM 0 HB3 SER A 39 -1.603 -9.369 -4.611 1.00 40.30 H new ATOM 0 HG SER A 39 -2.136 -8.879 -6.816 1.00 64.32 H new ATOM 637 N LEU A 40 0.988 -6.778 -5.342 1.00 72.41 N ATOM 638 CA LEU A 40 1.069 -5.339 -5.060 1.00 11.11 C ATOM 639 C LEU A 40 0.117 -4.545 -5.966 1.00 50.14 C ATOM 640 O LEU A 40 0.195 -4.635 -7.193 1.00 25.44 O ATOM 641 CB LEU A 40 2.512 -4.843 -5.251 1.00 12.02 C ATOM 642 CG LEU A 40 2.736 -3.336 -5.019 1.00 53.03 C ATOM 643 CD1 LEU A 40 2.308 -2.939 -3.608 1.00 43.40 C ATOM 644 CD2 LEU A 40 4.199 -2.963 -5.264 1.00 62.01 C ATOM 0 H LEU A 40 1.297 -7.036 -6.279 1.00 72.41 H new ATOM 0 HA LEU A 40 0.768 -5.179 -4.025 1.00 11.11 H new ATOM 0 HB2 LEU A 40 3.160 -5.397 -4.572 1.00 12.02 H new ATOM 0 HB3 LEU A 40 2.830 -5.087 -6.265 1.00 12.02 H new ATOM 0 HG LEU A 40 2.120 -2.786 -5.731 1.00 53.03 H new ATOM 0 HD11 LEU A 40 2.474 -1.871 -3.464 1.00 43.40 H new ATOM 0 HD12 LEU A 40 1.250 -3.163 -3.472 1.00 43.40 H new ATOM 0 HD13 LEU A 40 2.894 -3.499 -2.879 1.00 43.40 H new ATOM 0 HD21 LEU A 40 4.335 -1.895 -5.095 1.00 62.01 H new ATOM 0 HD22 LEU A 40 4.837 -3.523 -4.580 1.00 62.01 H new ATOM 0 HD23 LEU A 40 4.469 -3.205 -6.292 1.00 62.01 H new ATOM 656 N ILE A 41 -0.778 -3.767 -5.358 1.00 55.23 N ATOM 657 CA ILE A 41 -1.753 -2.968 -6.108 1.00 52.13 C ATOM 658 C ILE A 41 -1.190 -1.582 -6.480 1.00 25.23 C ATOM 659 O ILE A 41 -1.196 -1.197 -7.647 1.00 72.34 O ATOM 660 CB ILE A 41 -3.065 -2.782 -5.300 1.00 15.41 C ATOM 661 CG1 ILE A 41 -3.625 -4.146 -4.851 1.00 30.43 C ATOM 662 CG2 ILE A 41 -4.107 -2.016 -6.118 1.00 23.54 C ATOM 663 CD1 ILE A 41 -3.932 -5.096 -5.993 1.00 1.20 C ATOM 0 H ILE A 41 -0.850 -3.671 -4.345 1.00 55.23 H new ATOM 0 HA ILE A 41 -1.967 -3.518 -7.025 1.00 52.13 H new ATOM 0 HB ILE A 41 -2.834 -2.195 -4.411 1.00 15.41 H new ATOM 0 HG12 ILE A 41 -2.906 -4.619 -4.182 1.00 30.43 H new ATOM 0 HG13 ILE A 41 -4.536 -3.981 -4.275 1.00 30.43 H new ATOM 0 HG21 ILE A 41 -5.017 -1.899 -5.530 1.00 23.54 H new ATOM 0 HG22 ILE A 41 -3.714 -1.033 -6.379 1.00 23.54 H new ATOM 0 HG23 ILE A 41 -4.333 -2.570 -7.029 1.00 23.54 H new ATOM 0 HD11 ILE A 41 -4.322 -6.032 -5.593 1.00 1.20 H new ATOM 0 HD12 ILE A 41 -4.675 -4.646 -6.651 1.00 1.20 H new ATOM 0 HD13 ILE A 41 -3.020 -5.294 -6.557 1.00 1.20 H new ATOM 675 N SER A 42 -0.705 -0.836 -5.483 1.00 72.11 N ATOM 676 CA SER A 42 -0.181 0.525 -5.721 1.00 51.30 C ATOM 677 C SER A 42 0.680 1.032 -4.552 1.00 12.34 C ATOM 678 O SER A 42 0.509 0.604 -3.408 1.00 32.32 O ATOM 679 CB SER A 42 -1.338 1.509 -5.960 1.00 10.40 C ATOM 680 OG SER A 42 -0.859 2.827 -6.170 1.00 24.24 O ATOM 0 H SER A 42 -0.661 -1.142 -4.511 1.00 72.11 H new ATOM 0 HA SER A 42 0.452 0.469 -6.607 1.00 51.30 H new ATOM 0 HB2 SER A 42 -1.918 1.188 -6.826 1.00 10.40 H new ATOM 0 HB3 SER A 42 -2.011 1.497 -5.103 1.00 10.40 H new ATOM 0 HG SER A 42 -1.559 3.471 -5.934 1.00 24.24 H new ATOM 686 N GLU A 43 1.601 1.950 -4.850 1.00 33.41 N ATOM 687 CA GLU A 43 2.462 2.570 -3.831 1.00 32.31 C ATOM 688 C GLU A 43 2.149 4.070 -3.692 1.00 21.30 C ATOM 689 O GLU A 43 2.046 4.784 -4.692 1.00 10.32 O ATOM 690 CB GLU A 43 3.944 2.401 -4.201 1.00 12.23 C ATOM 691 CG GLU A 43 4.395 0.953 -4.355 1.00 74.24 C ATOM 692 CD GLU A 43 5.868 0.843 -4.717 1.00 43.31 C ATOM 693 OE1 GLU A 43 6.205 1.005 -5.912 1.00 23.12 O ATOM 694 OE2 GLU A 43 6.693 0.607 -3.812 1.00 30.45 O ATOM 0 H GLU A 43 1.774 2.286 -5.798 1.00 33.41 H new ATOM 0 HA GLU A 43 2.264 2.071 -2.882 1.00 32.31 H new ATOM 0 HB2 GLU A 43 4.135 2.929 -5.135 1.00 12.23 H new ATOM 0 HB3 GLU A 43 4.554 2.879 -3.434 1.00 12.23 H new ATOM 0 HG2 GLU A 43 4.211 0.416 -3.424 1.00 74.24 H new ATOM 0 HG3 GLU A 43 3.796 0.468 -5.126 1.00 74.24 H new ATOM 701 N HIS A 44 1.994 4.548 -2.460 1.00 22.24 N ATOM 702 CA HIS A 44 1.698 5.969 -2.208 1.00 5.23 C ATOM 703 C HIS A 44 2.450 6.492 -0.972 1.00 50.42 C ATOM 704 O HIS A 44 2.549 5.798 0.035 1.00 44.02 O ATOM 705 CB HIS A 44 0.187 6.174 -2.023 1.00 23.00 C ATOM 706 CG HIS A 44 -0.612 5.917 -3.268 1.00 14.04 C ATOM 707 ND1 HIS A 44 -0.895 6.895 -4.199 1.00 1.22 N ATOM 708 CD2 HIS A 44 -1.183 4.783 -3.738 1.00 24.34 C ATOM 709 CE1 HIS A 44 -1.599 6.376 -5.183 1.00 73.43 C ATOM 710 NE2 HIS A 44 -1.788 5.095 -4.930 1.00 53.14 N ATOM 0 H HIS A 44 2.067 3.979 -1.617 1.00 22.24 H new ATOM 0 HA HIS A 44 2.037 6.535 -3.076 1.00 5.23 H new ATOM 0 HB2 HIS A 44 -0.167 5.513 -1.232 1.00 23.00 H new ATOM 0 HB3 HIS A 44 0.006 7.196 -1.690 1.00 23.00 H new ATOM 0 HD1 HIS A 44 -0.604 7.870 -4.135 1.00 1.22 H new ATOM 0 HD2 HIS A 44 -1.166 3.813 -3.263 1.00 24.34 H new ATOM 0 HE1 HIS A 44 -1.961 6.909 -6.050 1.00 73.43 H new ATOM 719 N PRO A 45 2.984 7.732 -1.026 1.00 35.31 N ATOM 720 CA PRO A 45 3.777 8.307 0.080 1.00 73.43 C ATOM 721 C PRO A 45 2.930 8.702 1.309 1.00 32.34 C ATOM 722 O PRO A 45 3.468 8.941 2.392 1.00 11.45 O ATOM 723 CB PRO A 45 4.414 9.545 -0.561 1.00 14.51 C ATOM 724 CG PRO A 45 3.451 9.949 -1.629 1.00 64.24 C ATOM 725 CD PRO A 45 2.868 8.666 -2.164 1.00 72.33 C ATOM 0 HA PRO A 45 4.493 7.587 0.476 1.00 73.43 H new ATOM 0 HB2 PRO A 45 4.555 10.342 0.169 1.00 14.51 H new ATOM 0 HB3 PRO A 45 5.395 9.316 -0.977 1.00 14.51 H new ATOM 0 HG2 PRO A 45 2.671 10.595 -1.228 1.00 64.24 H new ATOM 0 HG3 PRO A 45 3.954 10.509 -2.418 1.00 64.24 H new ATOM 0 HD2 PRO A 45 1.831 8.795 -2.473 1.00 72.33 H new ATOM 0 HD3 PRO A 45 3.418 8.308 -3.034 1.00 72.33 H new ATOM 733 N THR A 46 1.611 8.794 1.137 1.00 3.14 N ATOM 734 CA THR A 46 0.705 9.113 2.255 1.00 13.55 C ATOM 735 C THR A 46 -0.265 7.960 2.540 1.00 44.13 C ATOM 736 O THR A 46 -0.657 7.221 1.631 1.00 33.32 O ATOM 737 CB THR A 46 -0.132 10.391 1.987 1.00 44.22 C ATOM 738 OG1 THR A 46 -1.052 10.166 0.909 1.00 22.35 O ATOM 739 CG2 THR A 46 0.766 11.580 1.653 1.00 25.04 C ATOM 0 H THR A 46 1.142 8.654 0.242 1.00 3.14 H new ATOM 0 HA THR A 46 1.350 9.280 3.118 1.00 13.55 H new ATOM 0 HB THR A 46 -0.687 10.622 2.896 1.00 44.22 H new ATOM 0 HG1 THR A 46 -0.563 10.151 0.060 1.00 22.35 H new ATOM 0 HG21 THR A 46 0.150 12.461 1.470 1.00 25.04 H new ATOM 0 HG22 THR A 46 1.438 11.774 2.489 1.00 25.04 H new ATOM 0 HG23 THR A 46 1.351 11.355 0.761 1.00 25.04 H new ATOM 747 N ALA A 47 -0.657 7.807 3.805 1.00 73.15 N ATOM 748 CA ALA A 47 -1.627 6.779 4.197 1.00 5.51 C ATOM 749 C ALA A 47 -3.010 7.051 3.588 1.00 75.05 C ATOM 750 O ALA A 47 -3.767 6.122 3.297 1.00 12.12 O ATOM 751 CB ALA A 47 -1.727 6.700 5.717 1.00 55.10 C ATOM 0 H ALA A 47 -0.319 8.381 4.577 1.00 73.15 H new ATOM 0 HA ALA A 47 -1.274 5.822 3.812 1.00 5.51 H new ATOM 0 HB1 ALA A 47 -2.450 5.933 5.995 1.00 55.10 H new ATOM 0 HB2 ALA A 47 -0.752 6.447 6.133 1.00 55.10 H new ATOM 0 HB3 ALA A 47 -2.050 7.663 6.111 1.00 55.10 H new ATOM 757 N GLN A 48 -3.330 8.331 3.399 1.00 5.31 N ATOM 758 CA GLN A 48 -4.612 8.735 2.815 1.00 64.23 C ATOM 759 C GLN A 48 -4.763 8.164 1.397 1.00 71.42 C ATOM 760 O GLN A 48 -5.754 7.506 1.100 1.00 34.04 O ATOM 761 CB GLN A 48 -4.728 10.271 2.803 1.00 11.15 C ATOM 762 CG GLN A 48 -6.163 10.812 2.768 1.00 43.22 C ATOM 763 CD GLN A 48 -6.890 10.572 1.453 1.00 25.30 C ATOM 764 OE1 GLN A 48 -6.822 11.380 0.535 1.00 45.04 O ATOM 765 NE2 GLN A 48 -7.601 9.464 1.354 1.00 42.53 N ATOM 0 H GLN A 48 -2.718 9.110 3.642 1.00 5.31 H new ATOM 0 HA GLN A 48 -5.419 8.333 3.428 1.00 64.23 H new ATOM 0 HB2 GLN A 48 -4.229 10.665 3.688 1.00 11.15 H new ATOM 0 HB3 GLN A 48 -4.190 10.654 1.936 1.00 11.15 H new ATOM 0 HG2 GLN A 48 -6.733 10.350 3.574 1.00 43.22 H new ATOM 0 HG3 GLN A 48 -6.140 11.883 2.967 1.00 43.22 H new ATOM 0 HE21 GLN A 48 -7.638 8.810 2.136 1.00 42.53 H new ATOM 0 HE22 GLN A 48 -8.113 9.262 0.495 1.00 42.53 H new ATOM 774 N GLU A 49 -3.765 8.394 0.535 1.00 71.13 N ATOM 775 CA GLU A 49 -3.794 7.871 -0.841 1.00 74.31 C ATOM 776 C GLU A 49 -3.974 6.342 -0.868 1.00 41.33 C ATOM 777 O GLU A 49 -4.769 5.813 -1.644 1.00 42.31 O ATOM 778 CB GLU A 49 -2.500 8.223 -1.576 1.00 54.11 C ATOM 779 CG GLU A 49 -2.294 9.704 -1.845 1.00 31.14 C ATOM 780 CD GLU A 49 -0.943 9.976 -2.486 1.00 51.05 C ATOM 781 OE1 GLU A 49 -0.807 9.772 -3.711 1.00 71.10 O ATOM 782 OE2 GLU A 49 -0.006 10.365 -1.763 1.00 61.43 O ATOM 0 H GLU A 49 -2.931 8.935 0.762 1.00 71.13 H new ATOM 0 HA GLU A 49 -4.646 8.335 -1.338 1.00 74.31 H new ATOM 0 HB2 GLU A 49 -1.657 7.855 -0.991 1.00 54.11 H new ATOM 0 HB3 GLU A 49 -2.485 7.691 -2.527 1.00 54.11 H new ATOM 0 HG2 GLU A 49 -3.087 10.069 -2.498 1.00 31.14 H new ATOM 0 HG3 GLU A 49 -2.371 10.258 -0.909 1.00 31.14 H new ATOM 789 N ALA A 50 -3.212 5.642 -0.025 1.00 24.45 N ATOM 790 CA ALA A 50 -3.288 4.177 0.054 1.00 70.15 C ATOM 791 C ALA A 50 -4.701 3.707 0.442 1.00 62.25 C ATOM 792 O ALA A 50 -5.278 2.828 -0.204 1.00 71.12 O ATOM 793 CB ALA A 50 -2.251 3.654 1.045 1.00 1.23 C ATOM 0 H ALA A 50 -2.536 6.063 0.612 1.00 24.45 H new ATOM 0 HA ALA A 50 -3.070 3.770 -0.933 1.00 70.15 H new ATOM 0 HB1 ALA A 50 -2.314 2.567 1.098 1.00 1.23 H new ATOM 0 HB2 ALA A 50 -1.254 3.944 0.715 1.00 1.23 H new ATOM 0 HB3 ALA A 50 -2.444 4.077 2.031 1.00 1.23 H new ATOM 799 N MET A 51 -5.258 4.302 1.499 1.00 31.31 N ATOM 800 CA MET A 51 -6.640 4.023 1.913 1.00 30.14 C ATOM 801 C MET A 51 -7.642 4.472 0.836 1.00 23.01 C ATOM 802 O MET A 51 -8.681 3.844 0.630 1.00 14.20 O ATOM 803 CB MET A 51 -6.950 4.739 3.237 1.00 20.22 C ATOM 804 CG MET A 51 -6.205 4.182 4.443 1.00 33.12 C ATOM 805 SD MET A 51 -6.712 2.499 4.850 1.00 53.24 S ATOM 806 CE MET A 51 -5.759 2.210 6.340 1.00 23.10 C ATOM 0 H MET A 51 -4.775 4.981 2.086 1.00 31.31 H new ATOM 0 HA MET A 51 -6.739 2.946 2.050 1.00 30.14 H new ATOM 0 HB2 MET A 51 -6.705 5.796 3.130 1.00 20.22 H new ATOM 0 HB3 MET A 51 -8.022 4.678 3.427 1.00 20.22 H new ATOM 0 HG2 MET A 51 -5.134 4.197 4.243 1.00 33.12 H new ATOM 0 HG3 MET A 51 -6.378 4.828 5.303 1.00 33.12 H new ATOM 0 HE1 MET A 51 -5.524 1.149 6.422 1.00 23.10 H new ATOM 0 HE2 MET A 51 -4.833 2.784 6.297 1.00 23.10 H new ATOM 0 HE3 MET A 51 -6.339 2.521 7.209 1.00 23.10 H new ATOM 816 N ASP A 52 -7.305 5.558 0.144 1.00 33.32 N ATOM 817 CA ASP A 52 -8.176 6.144 -0.878 1.00 65.40 C ATOM 818 C ASP A 52 -8.417 5.151 -2.026 1.00 23.34 C ATOM 819 O ASP A 52 -9.552 4.947 -2.466 1.00 15.13 O ATOM 820 CB ASP A 52 -7.550 7.444 -1.405 1.00 4.14 C ATOM 821 CG ASP A 52 -8.586 8.419 -1.933 1.00 63.52 C ATOM 822 OD1 ASP A 52 -9.355 8.966 -1.113 1.00 3.42 O ATOM 823 OD2 ASP A 52 -8.638 8.648 -3.160 1.00 4.13 O ATOM 0 H ASP A 52 -6.425 6.057 0.273 1.00 33.32 H new ATOM 0 HA ASP A 52 -9.143 6.372 -0.429 1.00 65.40 H new ATOM 0 HB2 ASP A 52 -6.983 7.920 -0.605 1.00 4.14 H new ATOM 0 HB3 ASP A 52 -6.842 7.206 -2.199 1.00 4.14 H new ATOM 828 N ALA A 53 -7.338 4.526 -2.494 1.00 54.23 N ATOM 829 CA ALA A 53 -7.426 3.482 -3.520 1.00 63.52 C ATOM 830 C ALA A 53 -8.072 2.204 -2.960 1.00 63.03 C ATOM 831 O ALA A 53 -8.784 1.487 -3.669 1.00 23.03 O ATOM 832 CB ALA A 53 -6.040 3.177 -4.081 1.00 70.45 C ATOM 0 H ALA A 53 -6.388 4.724 -2.179 1.00 54.23 H new ATOM 0 HA ALA A 53 -8.060 3.851 -4.326 1.00 63.52 H new ATOM 0 HB1 ALA A 53 -6.118 2.400 -4.842 1.00 70.45 H new ATOM 0 HB2 ALA A 53 -5.621 4.080 -4.526 1.00 70.45 H new ATOM 0 HB3 ALA A 53 -5.390 2.833 -3.277 1.00 70.45 H new ATOM 838 N LYS A 54 -7.823 1.931 -1.673 1.00 54.54 N ATOM 839 CA LYS A 54 -8.397 0.758 -1.000 1.00 2.34 C ATOM 840 C LYS A 54 -9.933 0.818 -0.984 1.00 34.32 C ATOM 841 O LYS A 54 -10.600 -0.208 -1.125 1.00 53.34 O ATOM 842 CB LYS A 54 -7.855 0.637 0.434 1.00 21.14 C ATOM 843 CG LYS A 54 -8.357 -0.599 1.181 1.00 51.51 C ATOM 844 CD LYS A 54 -7.691 -0.754 2.548 1.00 54.14 C ATOM 845 CE LYS A 54 -8.198 -1.989 3.286 1.00 30.14 C ATOM 846 NZ LYS A 54 -9.640 -1.879 3.637 1.00 10.21 N ATOM 0 H LYS A 54 -7.228 2.506 -1.077 1.00 54.54 H new ATOM 0 HA LYS A 54 -8.099 -0.125 -1.565 1.00 2.34 H new ATOM 0 HB2 LYS A 54 -6.766 0.612 0.400 1.00 21.14 H new ATOM 0 HB3 LYS A 54 -8.136 1.528 0.995 1.00 21.14 H new ATOM 0 HG2 LYS A 54 -9.437 -0.530 1.310 1.00 51.51 H new ATOM 0 HG3 LYS A 54 -8.164 -1.488 0.581 1.00 51.51 H new ATOM 0 HD2 LYS A 54 -6.611 -0.824 2.421 1.00 54.14 H new ATOM 0 HD3 LYS A 54 -7.884 0.134 3.150 1.00 54.14 H new ATOM 0 HE2 LYS A 54 -8.043 -2.871 2.665 1.00 30.14 H new ATOM 0 HE3 LYS A 54 -7.614 -2.133 4.195 1.00 30.14 H new ATOM 0 HZ1 LYS A 54 -9.997 -2.810 3.934 1.00 10.21 H new ATOM 0 HZ2 LYS A 54 -9.757 -1.199 4.415 1.00 10.21 H new ATOM 0 HZ3 LYS A 54 -10.175 -1.551 2.808 1.00 10.21 H new ATOM 860 N LYS A 55 -10.485 2.023 -0.811 1.00 50.23 N ATOM 861 CA LYS A 55 -11.942 2.221 -0.841 1.00 2.45 C ATOM 862 C LYS A 55 -12.560 1.615 -2.110 1.00 50.32 C ATOM 863 O LYS A 55 -13.460 0.779 -2.034 1.00 45.24 O ATOM 864 CB LYS A 55 -12.294 3.716 -0.761 1.00 63.22 C ATOM 865 CG LYS A 55 -11.840 4.397 0.528 1.00 40.24 C ATOM 866 CD LYS A 55 -12.244 5.871 0.563 1.00 52.54 C ATOM 867 CE LYS A 55 -11.669 6.642 -0.618 1.00 71.31 C ATOM 868 NZ LYS A 55 -12.015 8.084 -0.574 1.00 11.12 N ATOM 0 H LYS A 55 -9.949 2.875 -0.649 1.00 50.23 H new ATOM 0 HA LYS A 55 -12.357 1.710 0.028 1.00 2.45 H new ATOM 0 HB2 LYS A 55 -11.842 4.230 -1.609 1.00 63.22 H new ATOM 0 HB3 LYS A 55 -13.374 3.829 -0.858 1.00 63.22 H new ATOM 0 HG2 LYS A 55 -12.274 3.881 1.384 1.00 40.24 H new ATOM 0 HG3 LYS A 55 -10.757 4.314 0.621 1.00 40.24 H new ATOM 0 HD2 LYS A 55 -13.331 5.950 0.555 1.00 52.54 H new ATOM 0 HD3 LYS A 55 -11.899 6.321 1.494 1.00 52.54 H new ATOM 0 HE2 LYS A 55 -10.585 6.531 -0.627 1.00 71.31 H new ATOM 0 HE3 LYS A 55 -12.042 6.210 -1.547 1.00 71.31 H new ATOM 0 HZ1 LYS A 55 -12.731 8.292 -1.299 1.00 11.12 H new ATOM 0 HZ2 LYS A 55 -12.394 8.322 0.365 1.00 11.12 H new ATOM 0 HZ3 LYS A 55 -11.163 8.651 -0.757 1.00 11.12 H new ATOM 882 N ARG A 56 -12.059 2.032 -3.274 1.00 3.33 N ATOM 883 CA ARG A 56 -12.564 1.521 -4.553 1.00 34.32 C ATOM 884 C ARG A 56 -12.238 0.036 -4.747 1.00 53.40 C ATOM 885 O ARG A 56 -12.940 -0.666 -5.472 1.00 43.43 O ATOM 886 CB ARG A 56 -12.003 2.330 -5.723 1.00 13.14 C ATOM 887 CG ARG A 56 -12.508 3.766 -5.773 1.00 31.20 C ATOM 888 CD ARG A 56 -12.096 4.461 -7.066 1.00 62.54 C ATOM 889 NE ARG A 56 -12.555 3.730 -8.253 1.00 14.54 N ATOM 890 CZ ARG A 56 -13.006 4.294 -9.343 1.00 11.35 C ATOM 891 NH1 ARG A 56 -13.127 5.577 -9.425 1.00 54.50 N ATOM 892 NH2 ARG A 56 -13.349 3.569 -10.352 1.00 64.33 N ATOM 0 H ARG A 56 -11.309 2.718 -3.359 1.00 3.33 H new ATOM 0 HA ARG A 56 -13.648 1.628 -4.530 1.00 34.32 H new ATOM 0 HB2 ARG A 56 -10.915 2.339 -5.658 1.00 13.14 H new ATOM 0 HB3 ARG A 56 -12.263 1.830 -6.656 1.00 13.14 H new ATOM 0 HG2 ARG A 56 -13.594 3.773 -5.685 1.00 31.20 H new ATOM 0 HG3 ARG A 56 -12.116 4.320 -4.920 1.00 31.20 H new ATOM 0 HD2 ARG A 56 -12.506 5.471 -7.081 1.00 62.54 H new ATOM 0 HD3 ARG A 56 -11.011 4.557 -7.096 1.00 62.54 H new ATOM 0 HE ARG A 56 -12.520 2.711 -8.226 1.00 14.54 H new ATOM 0 HH11 ARG A 56 -12.869 6.165 -8.633 1.00 54.50 H new ATOM 0 HH12 ARG A 56 -13.480 6.002 -10.282 1.00 54.50 H new ATOM 0 HH21 ARG A 56 -13.269 2.553 -10.301 1.00 64.33 H new ATOM 0 HH22 ARG A 56 -13.701 4.011 -11.201 1.00 64.33 H new ATOM 906 N TYR A 57 -11.162 -0.439 -4.115 1.00 0.24 N ATOM 907 CA TYR A 57 -10.842 -1.870 -4.132 1.00 65.20 C ATOM 908 C TYR A 57 -11.915 -2.673 -3.371 1.00 73.00 C ATOM 909 O TYR A 57 -12.199 -3.823 -3.701 1.00 14.44 O ATOM 910 CB TYR A 57 -9.454 -2.136 -3.522 1.00 3.11 C ATOM 911 CG TYR A 57 -9.064 -3.608 -3.538 1.00 62.55 C ATOM 912 CD1 TYR A 57 -8.445 -4.174 -4.651 1.00 35.34 C ATOM 913 CD2 TYR A 57 -9.346 -4.438 -2.456 1.00 73.21 C ATOM 914 CE1 TYR A 57 -8.123 -5.516 -4.681 1.00 13.14 C ATOM 915 CE2 TYR A 57 -9.021 -5.780 -2.480 1.00 33.25 C ATOM 916 CZ TYR A 57 -8.412 -6.314 -3.596 1.00 31.32 C ATOM 917 OH TYR A 57 -8.102 -7.654 -3.630 1.00 21.21 O ATOM 0 H TYR A 57 -10.504 0.138 -3.591 1.00 0.24 H new ATOM 0 HA TYR A 57 -10.827 -2.195 -5.172 1.00 65.20 H new ATOM 0 HB2 TYR A 57 -8.707 -1.563 -4.071 1.00 3.11 H new ATOM 0 HB3 TYR A 57 -9.441 -1.774 -2.494 1.00 3.11 H new ATOM 0 HD1 TYR A 57 -8.214 -3.553 -5.504 1.00 35.34 H new ATOM 0 HD2 TYR A 57 -9.828 -4.025 -1.582 1.00 73.21 H new ATOM 0 HE1 TYR A 57 -7.646 -5.939 -5.553 1.00 13.14 H new ATOM 0 HE2 TYR A 57 -9.243 -6.408 -1.630 1.00 33.25 H new ATOM 0 HH TYR A 57 -8.370 -8.073 -2.786 1.00 21.21 H new ATOM 927 N GLU A 58 -12.488 -2.062 -2.342 1.00 24.42 N ATOM 928 CA GLU A 58 -13.588 -2.676 -1.596 1.00 12.33 C ATOM 929 C GLU A 58 -14.912 -2.547 -2.368 1.00 13.40 C ATOM 930 O GLU A 58 -15.675 -3.510 -2.485 1.00 50.31 O ATOM 931 CB GLU A 58 -13.715 -2.035 -0.210 1.00 2.02 C ATOM 932 CG GLU A 58 -12.510 -2.264 0.699 1.00 13.23 C ATOM 933 CD GLU A 58 -12.674 -1.612 2.063 1.00 53.53 C ATOM 934 OE1 GLU A 58 -13.637 -1.960 2.777 1.00 11.41 O ATOM 935 OE2 GLU A 58 -11.839 -0.756 2.432 1.00 61.53 O ATOM 0 H GLU A 58 -12.212 -1.141 -2.002 1.00 24.42 H new ATOM 0 HA GLU A 58 -13.367 -3.736 -1.473 1.00 12.33 H new ATOM 0 HB2 GLU A 58 -13.866 -0.962 -0.331 1.00 2.02 H new ATOM 0 HB3 GLU A 58 -14.605 -2.429 0.280 1.00 2.02 H new ATOM 0 HG2 GLU A 58 -12.356 -3.335 0.829 1.00 13.23 H new ATOM 0 HG3 GLU A 58 -11.616 -1.869 0.217 1.00 13.23 H new ATOM 942 N ASP A 59 -15.171 -1.353 -2.895 1.00 20.01 N ATOM 943 CA ASP A 59 -16.370 -1.085 -3.696 1.00 22.25 C ATOM 944 C ASP A 59 -16.353 -1.840 -5.048 1.00 23.43 C ATOM 945 O ASP A 59 -15.327 -2.393 -5.454 1.00 4.01 O ATOM 946 CB ASP A 59 -16.491 0.426 -3.946 1.00 63.33 C ATOM 947 CG ASP A 59 -17.066 1.171 -2.757 1.00 63.44 C ATOM 948 OD1 ASP A 59 -18.307 1.289 -2.673 1.00 53.02 O ATOM 949 OD2 ASP A 59 -16.289 1.655 -1.913 1.00 64.30 O ATOM 0 H ASP A 59 -14.560 -0.544 -2.781 1.00 20.01 H new ATOM 0 HA ASP A 59 -17.231 -1.445 -3.133 1.00 22.25 H new ATOM 0 HB2 ASP A 59 -15.507 0.831 -4.182 1.00 63.33 H new ATOM 0 HB3 ASP A 59 -17.124 0.597 -4.817 1.00 63.33 H new