USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 393 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 42 SER OG : rot -150:sc= 0 USER MOD Set 1.2: A 44 HIS : no HE2:sc= 0.617 K(o=0.62,f=-2.5!) USER MOD Single : A 12 TYR OH : rot 60:sc= 0.153 USER MOD Single : A 15 THR OG1 : rot 37:sc= 0.589 USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0.188 (180deg=0.0906) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -1.66! K(o=-1.7!,f=0) USER MOD Single : A 24 THR OG1 : rot -168:sc= 0.254 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= -0.233! C(o=-0.23!,f=-8.8!) USER MOD Single : A 34 HIS : no HD1:sc= -0.413 K(o=-0.41,f=-3.2!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -80:sc= 0.885 USER MOD Single : A 46 THR OG1 : rot -85:sc= 0.262 USER MOD Single : A 48 GLN : amide:sc= 0.376 X(o=0.38,f=-0.08) USER MOD Single : A 51 MET CE :methyl -140:sc= 0 (180deg=-0.747) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -173:sc= 0.714 (180deg=0.678) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -9.568 -9.547 0.976 1.00 14.31 N ATOM 158 CA GLU A 10 -9.382 -8.369 1.832 1.00 74.15 C ATOM 159 C GLU A 10 -8.107 -7.600 1.441 1.00 14.34 C ATOM 160 O GLU A 10 -7.070 -8.200 1.150 1.00 35.43 O ATOM 161 CB GLU A 10 -9.316 -8.755 3.318 1.00 61.23 C ATOM 162 CG GLU A 10 -8.952 -7.581 4.230 1.00 71.24 C ATOM 163 CD GLU A 10 -9.001 -7.920 5.710 1.00 61.42 C ATOM 164 OE1 GLU A 10 -8.325 -8.879 6.131 1.00 42.42 O ATOM 165 OE2 GLU A 10 -9.724 -7.227 6.461 1.00 53.22 O ATOM 0 HA GLU A 10 -10.248 -7.724 1.681 1.00 74.15 H new ATOM 0 HB2 GLU A 10 -10.280 -9.160 3.625 1.00 61.23 H new ATOM 0 HB3 GLU A 10 -8.581 -9.549 3.448 1.00 61.23 H new ATOM 0 HG2 GLU A 10 -7.950 -7.234 3.979 1.00 71.24 H new ATOM 0 HG3 GLU A 10 -9.634 -6.754 4.033 1.00 71.24 H new ATOM 172 N ALA A 11 -8.188 -6.272 1.440 1.00 15.45 N ATOM 173 CA ALA A 11 -7.023 -5.421 1.166 1.00 34.30 C ATOM 174 C ALA A 11 -6.433 -4.843 2.466 1.00 13.01 C ATOM 175 O ALA A 11 -7.167 -4.510 3.396 1.00 33.12 O ATOM 176 CB ALA A 11 -7.408 -4.295 0.213 1.00 45.44 C ATOM 0 H ALA A 11 -9.048 -5.757 1.626 1.00 15.45 H new ATOM 0 HA ALA A 11 -6.257 -6.039 0.697 1.00 34.30 H new ATOM 0 HB1 ALA A 11 -6.537 -3.670 0.017 1.00 45.44 H new ATOM 0 HB2 ALA A 11 -7.769 -4.719 -0.724 1.00 45.44 H new ATOM 0 HB3 ALA A 11 -8.194 -3.690 0.664 1.00 45.44 H new ATOM 182 N TYR A 12 -5.107 -4.717 2.522 1.00 74.53 N ATOM 183 CA TYR A 12 -4.425 -4.175 3.706 1.00 13.23 C ATOM 184 C TYR A 12 -3.263 -3.240 3.317 1.00 11.35 C ATOM 185 O TYR A 12 -2.576 -3.458 2.318 1.00 60.33 O ATOM 186 CB TYR A 12 -3.921 -5.316 4.612 1.00 30.43 C ATOM 187 CG TYR A 12 -2.966 -6.292 3.935 1.00 14.52 C ATOM 188 CD1 TYR A 12 -3.448 -7.393 3.231 1.00 20.41 C ATOM 189 CD2 TYR A 12 -1.586 -6.116 4.010 1.00 24.12 C ATOM 190 CE1 TYR A 12 -2.583 -8.289 2.623 1.00 22.13 C ATOM 191 CE2 TYR A 12 -0.720 -7.006 3.403 1.00 33.04 C ATOM 192 CZ TYR A 12 -1.221 -8.090 2.711 1.00 14.24 C ATOM 193 OH TYR A 12 -0.350 -8.982 2.110 1.00 10.32 O ATOM 0 H TYR A 12 -4.480 -4.982 1.762 1.00 74.53 H new ATOM 0 HA TYR A 12 -5.153 -3.583 4.261 1.00 13.23 H new ATOM 0 HB2 TYR A 12 -3.421 -4.881 5.477 1.00 30.43 H new ATOM 0 HB3 TYR A 12 -4.781 -5.871 4.987 1.00 30.43 H new ATOM 0 HD1 TYR A 12 -4.514 -7.551 3.158 1.00 20.41 H new ATOM 0 HD2 TYR A 12 -1.187 -5.271 4.551 1.00 24.12 H new ATOM 0 HE1 TYR A 12 -2.973 -9.139 2.083 1.00 22.13 H new ATOM 0 HE2 TYR A 12 0.347 -6.853 3.470 1.00 33.04 H new ATOM 0 HH TYR A 12 -0.524 -9.010 1.146 1.00 10.32 H new ATOM 203 N ILE A 13 -3.064 -2.189 4.111 1.00 63.25 N ATOM 204 CA ILE A 13 -2.012 -1.197 3.850 1.00 1.04 C ATOM 205 C ILE A 13 -0.730 -1.517 4.644 1.00 32.12 C ATOM 206 O ILE A 13 -0.792 -1.934 5.801 1.00 3.41 O ATOM 207 CB ILE A 13 -2.504 0.231 4.214 1.00 2.41 C ATOM 208 CG1 ILE A 13 -3.818 0.550 3.469 1.00 31.24 C ATOM 209 CG2 ILE A 13 -1.433 1.276 3.889 1.00 20.12 C ATOM 210 CD1 ILE A 13 -4.451 1.870 3.860 1.00 24.31 C ATOM 0 H ILE A 13 -3.619 -1.999 4.946 1.00 63.25 H new ATOM 0 HA ILE A 13 -1.781 -1.239 2.786 1.00 1.04 H new ATOM 0 HB ILE A 13 -2.694 0.266 5.287 1.00 2.41 H new ATOM 0 HG12 ILE A 13 -3.622 0.558 2.397 1.00 31.24 H new ATOM 0 HG13 ILE A 13 -4.532 -0.252 3.656 1.00 31.24 H new ATOM 0 HG21 ILE A 13 -1.801 2.268 4.152 1.00 20.12 H new ATOM 0 HG22 ILE A 13 -0.529 1.061 4.459 1.00 20.12 H new ATOM 0 HG23 ILE A 13 -1.206 1.245 2.823 1.00 20.12 H new ATOM 0 HD11 ILE A 13 -5.369 2.016 3.290 1.00 24.31 H new ATOM 0 HD12 ILE A 13 -4.682 1.861 4.925 1.00 24.31 H new ATOM 0 HD13 ILE A 13 -3.758 2.683 3.646 1.00 24.31 H new ATOM 222 N VAL A 14 0.428 -1.320 4.012 1.00 0.33 N ATOM 223 CA VAL A 14 1.728 -1.582 4.643 1.00 51.51 C ATOM 224 C VAL A 14 2.605 -0.319 4.646 1.00 44.52 C ATOM 225 O VAL A 14 2.627 0.430 3.669 1.00 2.40 O ATOM 226 CB VAL A 14 2.488 -2.719 3.909 1.00 31.32 C ATOM 227 CG1 VAL A 14 3.792 -3.059 4.628 1.00 10.52 C ATOM 228 CG2 VAL A 14 1.603 -3.959 3.762 1.00 22.32 C ATOM 0 H VAL A 14 0.494 -0.976 3.054 1.00 0.33 H new ATOM 0 HA VAL A 14 1.529 -1.887 5.670 1.00 51.51 H new ATOM 0 HB VAL A 14 2.741 -2.365 2.910 1.00 31.32 H new ATOM 0 HG11 VAL A 14 4.305 -3.858 4.093 1.00 10.52 H new ATOM 0 HG12 VAL A 14 4.431 -2.176 4.660 1.00 10.52 H new ATOM 0 HG13 VAL A 14 3.573 -3.385 5.645 1.00 10.52 H new ATOM 0 HG21 VAL A 14 2.157 -4.742 3.245 1.00 22.32 H new ATOM 0 HG22 VAL A 14 1.308 -4.315 4.749 1.00 22.32 H new ATOM 0 HG23 VAL A 14 0.713 -3.704 3.187 1.00 22.32 H new ATOM 238 N THR A 15 3.330 -0.093 5.738 1.00 51.43 N ATOM 239 CA THR A 15 4.207 1.082 5.863 1.00 74.04 C ATOM 240 C THR A 15 5.684 0.720 5.655 1.00 31.31 C ATOM 241 O THR A 15 6.282 0.005 6.460 1.00 14.32 O ATOM 242 CB THR A 15 4.052 1.750 7.251 1.00 51.04 C ATOM 243 OG1 THR A 15 4.349 0.803 8.292 1.00 51.11 O ATOM 244 CG2 THR A 15 2.640 2.290 7.444 1.00 70.25 C ATOM 0 H THR A 15 3.332 -0.705 6.554 1.00 51.43 H new ATOM 0 HA THR A 15 3.900 1.778 5.082 1.00 74.04 H new ATOM 0 HB THR A 15 4.754 2.583 7.303 1.00 51.04 H new ATOM 0 HG1 THR A 15 5.082 0.219 8.004 1.00 51.11 H new ATOM 0 HG21 THR A 15 2.559 2.754 8.427 1.00 70.25 H new ATOM 0 HG22 THR A 15 2.426 3.031 6.674 1.00 70.25 H new ATOM 0 HG23 THR A 15 1.924 1.472 7.369 1.00 70.25 H new ATOM 252 N ILE A 16 6.277 1.224 4.572 1.00 30.32 N ATOM 253 CA ILE A 16 7.690 0.951 4.262 1.00 22.01 C ATOM 254 C ILE A 16 8.514 2.246 4.178 1.00 54.00 C ATOM 255 O ILE A 16 7.977 3.352 4.290 1.00 12.32 O ATOM 256 CB ILE A 16 7.846 0.181 2.924 1.00 12.30 C ATOM 257 CG1 ILE A 16 7.410 1.057 1.739 1.00 34.40 C ATOM 258 CG2 ILE A 16 7.041 -1.119 2.958 1.00 55.22 C ATOM 259 CD1 ILE A 16 7.741 0.461 0.387 1.00 12.11 C ATOM 0 H ILE A 16 5.806 1.823 3.893 1.00 30.32 H new ATOM 0 HA ILE A 16 8.064 0.335 5.080 1.00 22.01 H new ATOM 0 HB ILE A 16 8.899 -0.069 2.793 1.00 12.30 H new ATOM 0 HG12 ILE A 16 6.335 1.225 1.799 1.00 34.40 H new ATOM 0 HG13 ILE A 16 7.890 2.032 1.824 1.00 34.40 H new ATOM 0 HG21 ILE A 16 7.162 -1.646 2.012 1.00 55.22 H new ATOM 0 HG22 ILE A 16 7.400 -1.748 3.773 1.00 55.22 H new ATOM 0 HG23 ILE A 16 5.987 -0.890 3.114 1.00 55.22 H new ATOM 0 HD11 ILE A 16 7.403 1.135 -0.400 1.00 12.11 H new ATOM 0 HD12 ILE A 16 8.819 0.319 0.306 1.00 12.11 H new ATOM 0 HD13 ILE A 16 7.239 -0.501 0.281 1.00 12.11 H new ATOM 271 N GLU A 17 9.822 2.100 3.983 1.00 0.34 N ATOM 272 CA GLU A 17 10.719 3.248 3.822 1.00 21.42 C ATOM 273 C GLU A 17 11.805 2.951 2.774 1.00 42.10 C ATOM 274 O GLU A 17 12.439 1.894 2.802 1.00 10.10 O ATOM 275 CB GLU A 17 11.362 3.611 5.169 1.00 1.44 C ATOM 276 CG GLU A 17 12.168 2.482 5.803 1.00 23.14 C ATOM 277 CD GLU A 17 12.769 2.878 7.140 1.00 14.12 C ATOM 278 OE1 GLU A 17 13.874 3.459 7.155 1.00 62.54 O ATOM 279 OE2 GLU A 17 12.133 2.616 8.184 1.00 64.00 O ATOM 0 H GLU A 17 10.289 1.195 3.932 1.00 0.34 H new ATOM 0 HA GLU A 17 10.131 4.096 3.472 1.00 21.42 H new ATOM 0 HB2 GLU A 17 12.015 4.472 5.027 1.00 1.44 H new ATOM 0 HB3 GLU A 17 10.578 3.916 5.862 1.00 1.44 H new ATOM 0 HG2 GLU A 17 11.525 1.613 5.940 1.00 23.14 H new ATOM 0 HG3 GLU A 17 12.966 2.183 5.123 1.00 23.14 H new ATOM 286 N LYS A 18 12.015 3.880 1.844 1.00 0.40 N ATOM 287 CA LYS A 18 13.007 3.693 0.772 1.00 35.03 C ATOM 288 C LYS A 18 14.130 4.736 0.844 1.00 1.44 C ATOM 289 O LYS A 18 13.971 5.793 1.454 1.00 12.54 O ATOM 290 CB LYS A 18 12.316 3.761 -0.599 1.00 33.22 C ATOM 291 CG LYS A 18 11.297 2.649 -0.825 1.00 20.31 C ATOM 292 CD LYS A 18 10.625 2.757 -2.193 1.00 71.34 C ATOM 293 CE LYS A 18 9.667 1.596 -2.447 1.00 34.30 C ATOM 294 NZ LYS A 18 8.944 1.741 -3.737 1.00 62.42 N ATOM 0 H LYS A 18 11.517 4.769 1.805 1.00 0.40 H new ATOM 0 HA LYS A 18 13.459 2.710 0.907 1.00 35.03 H new ATOM 0 HB2 LYS A 18 11.817 4.725 -0.698 1.00 33.22 H new ATOM 0 HB3 LYS A 18 13.074 3.713 -1.381 1.00 33.22 H new ATOM 0 HG2 LYS A 18 11.792 1.681 -0.740 1.00 20.31 H new ATOM 0 HG3 LYS A 18 10.538 2.689 -0.044 1.00 20.31 H new ATOM 0 HD2 LYS A 18 10.080 3.699 -2.257 1.00 71.34 H new ATOM 0 HD3 LYS A 18 11.387 2.776 -2.972 1.00 71.34 H new ATOM 0 HE2 LYS A 18 10.225 0.660 -2.448 1.00 34.30 H new ATOM 0 HE3 LYS A 18 8.946 1.537 -1.632 1.00 34.30 H new ATOM 0 HZ1 LYS A 18 8.232 0.988 -3.823 1.00 62.42 H new ATOM 0 HZ2 LYS A 18 8.473 2.668 -3.769 1.00 62.42 H new ATOM 0 HZ3 LYS A 18 9.620 1.669 -4.524 1.00 62.42 H new ATOM 308 N GLY A 19 15.256 4.442 0.196 1.00 43.11 N ATOM 309 CA GLY A 19 16.397 5.357 0.194 1.00 31.01 C ATOM 310 C GLY A 19 17.516 4.942 1.151 1.00 64.33 C ATOM 311 O GLY A 19 17.747 3.750 1.370 1.00 12.51 O ATOM 0 H GLY A 19 15.403 3.582 -0.332 1.00 43.11 H new ATOM 0 HA2 GLY A 19 16.800 5.420 -0.817 1.00 31.01 H new ATOM 0 HA3 GLY A 19 16.052 6.355 0.463 1.00 31.01 H new ATOM 315 N LYS A 20 18.209 5.924 1.721 1.00 14.41 N ATOM 316 CA LYS A 20 19.398 5.664 2.550 1.00 3.41 C ATOM 317 C LYS A 20 19.039 5.451 4.029 1.00 31.24 C ATOM 318 O LYS A 20 18.055 5.995 4.517 1.00 2.15 O ATOM 319 CB LYS A 20 20.381 6.840 2.440 1.00 34.50 C ATOM 320 CG LYS A 20 20.835 7.145 1.017 1.00 74.23 C ATOM 321 CD LYS A 20 21.826 8.306 0.987 1.00 3.13 C ATOM 322 CE LYS A 20 22.270 8.642 -0.429 1.00 72.24 C ATOM 323 NZ LYS A 20 23.242 9.764 -0.443 1.00 42.42 N ATOM 0 H LYS A 20 17.972 6.912 1.628 1.00 14.41 H new ATOM 0 HA LYS A 20 19.856 4.748 2.176 1.00 3.41 H new ATOM 0 HB2 LYS A 20 19.912 7.731 2.859 1.00 34.50 H new ATOM 0 HB3 LYS A 20 21.258 6.624 3.051 1.00 34.50 H new ATOM 0 HG2 LYS A 20 21.297 6.258 0.583 1.00 74.23 H new ATOM 0 HG3 LYS A 20 19.969 7.387 0.401 1.00 74.23 H new ATOM 0 HD2 LYS A 20 21.368 9.185 1.441 1.00 3.13 H new ATOM 0 HD3 LYS A 20 22.698 8.053 1.590 1.00 3.13 H new ATOM 0 HE2 LYS A 20 22.721 7.763 -0.888 1.00 72.24 H new ATOM 0 HE3 LYS A 20 21.400 8.905 -1.031 1.00 72.24 H new ATOM 0 HZ1 LYS A 20 23.524 9.967 -1.423 1.00 42.42 H new ATOM 0 HZ2 LYS A 20 22.802 10.610 -0.027 1.00 42.42 H new ATOM 0 HZ3 LYS A 20 24.082 9.502 0.112 1.00 42.42 H new ATOM 337 N PRO A 21 19.853 4.671 4.776 1.00 71.31 N ATOM 338 CA PRO A 21 19.651 4.479 6.223 1.00 31.51 C ATOM 339 C PRO A 21 19.567 5.822 6.976 1.00 55.14 C ATOM 340 O PRO A 21 20.474 6.657 6.890 1.00 34.02 O ATOM 341 CB PRO A 21 20.891 3.675 6.663 1.00 60.14 C ATOM 342 CG PRO A 21 21.859 3.778 5.527 1.00 4.44 C ATOM 343 CD PRO A 21 21.023 3.921 4.286 1.00 2.10 C ATOM 0 HA PRO A 21 18.712 3.971 6.443 1.00 31.51 H new ATOM 0 HB2 PRO A 21 21.317 4.082 7.580 1.00 60.14 H new ATOM 0 HB3 PRO A 21 20.633 2.636 6.866 1.00 60.14 H new ATOM 0 HG2 PRO A 21 22.520 4.635 5.654 1.00 4.44 H new ATOM 0 HG3 PRO A 21 22.492 2.892 5.472 1.00 4.44 H new ATOM 0 HD2 PRO A 21 21.552 4.461 3.500 1.00 2.10 H new ATOM 0 HD3 PRO A 21 20.741 2.953 3.873 1.00 2.10 H new ATOM 351 N GLY A 22 18.463 6.036 7.692 1.00 55.01 N ATOM 352 CA GLY A 22 18.233 7.315 8.357 1.00 31.55 C ATOM 353 C GLY A 22 17.522 8.323 7.455 1.00 3.20 C ATOM 354 O GLY A 22 16.513 8.913 7.841 1.00 11.11 O ATOM 0 H GLY A 22 17.722 5.347 7.825 1.00 55.01 H new ATOM 0 HA2 GLY A 22 17.637 7.152 9.255 1.00 31.55 H new ATOM 0 HA3 GLY A 22 19.188 7.730 8.679 1.00 31.55 H new ATOM 358 N GLN A 23 18.048 8.511 6.245 1.00 22.25 N ATOM 359 CA GLN A 23 17.433 9.407 5.256 1.00 54.21 C ATOM 360 C GLN A 23 16.526 8.622 4.294 1.00 64.32 C ATOM 361 O GLN A 23 16.898 8.337 3.152 1.00 65.43 O ATOM 362 CB GLN A 23 18.520 10.161 4.465 1.00 41.33 C ATOM 363 CG GLN A 23 19.503 10.950 5.338 1.00 33.44 C ATOM 364 CD GLN A 23 19.047 12.365 5.686 1.00 53.13 C ATOM 365 OE1 GLN A 23 19.868 13.257 5.874 1.00 23.15 O ATOM 366 NE2 GLN A 23 17.751 12.593 5.794 1.00 53.31 N ATOM 0 H GLN A 23 18.901 8.055 5.922 1.00 22.25 H new ATOM 0 HA GLN A 23 16.820 10.132 5.791 1.00 54.21 H new ATOM 0 HB2 GLN A 23 19.080 9.443 3.865 1.00 41.33 H new ATOM 0 HB3 GLN A 23 18.037 10.848 3.771 1.00 41.33 H new ATOM 0 HG2 GLN A 23 19.671 10.398 6.263 1.00 33.44 H new ATOM 0 HG3 GLN A 23 20.462 11.007 4.822 1.00 33.44 H new ATOM 0 HE21 GLN A 23 17.085 11.837 5.634 1.00 53.31 H new ATOM 0 HE22 GLN A 23 17.416 13.525 6.038 1.00 53.31 H new ATOM 375 N THR A 24 15.339 8.260 4.775 1.00 70.25 N ATOM 376 CA THR A 24 14.392 7.452 3.990 1.00 23.45 C ATOM 377 C THR A 24 13.072 8.185 3.717 1.00 2.25 C ATOM 378 O THR A 24 12.723 9.154 4.395 1.00 1.34 O ATOM 379 CB THR A 24 14.066 6.107 4.691 1.00 64.21 C ATOM 380 OG1 THR A 24 13.657 6.330 6.051 1.00 33.41 O ATOM 381 CG2 THR A 24 15.260 5.162 4.670 1.00 4.33 C ATOM 0 H THR A 24 15.004 8.511 5.705 1.00 70.25 H new ATOM 0 HA THR A 24 14.894 7.264 3.041 1.00 23.45 H new ATOM 0 HB THR A 24 13.249 5.645 4.138 1.00 64.21 H new ATOM 0 HG1 THR A 24 13.644 5.477 6.533 1.00 33.41 H new ATOM 0 HG21 THR A 24 14.995 4.230 5.170 1.00 4.33 H new ATOM 0 HG22 THR A 24 15.541 4.953 3.638 1.00 4.33 H new ATOM 0 HG23 THR A 24 16.100 5.625 5.188 1.00 4.33 H new ATOM 389 N VAL A 25 12.335 7.700 2.717 1.00 74.32 N ATOM 390 CA VAL A 25 11.029 8.262 2.357 1.00 45.04 C ATOM 391 C VAL A 25 9.898 7.298 2.750 1.00 73.22 C ATOM 392 O VAL A 25 9.955 6.105 2.436 1.00 60.35 O ATOM 393 CB VAL A 25 10.946 8.555 0.836 1.00 71.12 C ATOM 394 CG1 VAL A 25 9.597 9.175 0.466 1.00 24.13 C ATOM 395 CG2 VAL A 25 12.099 9.455 0.397 1.00 61.45 C ATOM 0 H VAL A 25 12.622 6.912 2.136 1.00 74.32 H new ATOM 0 HA VAL A 25 10.914 9.198 2.903 1.00 45.04 H new ATOM 0 HB VAL A 25 11.032 7.607 0.305 1.00 71.12 H new ATOM 0 HG11 VAL A 25 9.568 9.369 -0.606 1.00 24.13 H new ATOM 0 HG12 VAL A 25 8.795 8.486 0.732 1.00 24.13 H new ATOM 0 HG13 VAL A 25 9.466 10.111 1.008 1.00 24.13 H new ATOM 0 HG21 VAL A 25 12.022 9.649 -0.673 1.00 61.45 H new ATOM 0 HG22 VAL A 25 12.051 10.399 0.941 1.00 61.45 H new ATOM 0 HG23 VAL A 25 13.047 8.961 0.609 1.00 61.45 H new ATOM 405 N THR A 26 8.885 7.820 3.442 1.00 30.33 N ATOM 406 CA THR A 26 7.755 6.999 3.913 1.00 62.05 C ATOM 407 C THR A 26 6.785 6.657 2.771 1.00 32.32 C ATOM 408 O THR A 26 6.136 7.541 2.209 1.00 71.53 O ATOM 409 CB THR A 26 6.964 7.717 5.039 1.00 63.50 C ATOM 410 OG1 THR A 26 7.839 8.050 6.133 1.00 73.41 O ATOM 411 CG2 THR A 26 5.817 6.850 5.560 1.00 21.15 C ATOM 0 H THR A 26 8.818 8.807 3.692 1.00 30.33 H new ATOM 0 HA THR A 26 8.188 6.078 4.303 1.00 62.05 H new ATOM 0 HB THR A 26 6.545 8.628 4.611 1.00 63.50 H new ATOM 0 HG1 THR A 26 7.327 8.504 6.835 1.00 73.41 H new ATOM 0 HG21 THR A 26 5.285 7.385 6.347 1.00 21.15 H new ATOM 0 HG22 THR A 26 5.129 6.628 4.744 1.00 21.15 H new ATOM 0 HG23 THR A 26 6.218 5.919 5.961 1.00 21.15 H new ATOM 419 N TRP A 27 6.679 5.371 2.444 1.00 61.01 N ATOM 420 CA TRP A 27 5.752 4.902 1.402 1.00 24.42 C ATOM 421 C TRP A 27 4.687 3.957 1.979 1.00 63.24 C ATOM 422 O TRP A 27 4.959 3.166 2.885 1.00 14.02 O ATOM 423 CB TRP A 27 6.513 4.183 0.279 1.00 61.31 C ATOM 424 CG TRP A 27 7.280 5.095 -0.631 1.00 1.32 C ATOM 425 CD1 TRP A 27 8.593 5.460 -0.525 1.00 13.31 C ATOM 426 CD2 TRP A 27 6.772 5.752 -1.800 1.00 74.33 C ATOM 427 NE1 TRP A 27 8.932 6.302 -1.557 1.00 43.34 N ATOM 428 CE2 TRP A 27 7.830 6.498 -2.351 1.00 75.21 C ATOM 429 CE3 TRP A 27 5.524 5.781 -2.433 1.00 44.24 C ATOM 430 CZ2 TRP A 27 7.677 7.265 -3.504 1.00 73.22 C ATOM 431 CZ3 TRP A 27 5.374 6.541 -3.577 1.00 24.02 C ATOM 432 CH2 TRP A 27 6.445 7.275 -4.103 1.00 0.43 C ATOM 0 H TRP A 27 7.223 4.629 2.884 1.00 61.01 H new ATOM 0 HA TRP A 27 5.254 5.783 0.996 1.00 24.42 H new ATOM 0 HB2 TRP A 27 7.205 3.469 0.725 1.00 61.31 H new ATOM 0 HB3 TRP A 27 5.802 3.610 -0.316 1.00 61.31 H new ATOM 0 HD1 TRP A 27 9.265 5.135 0.255 1.00 13.31 H new ATOM 0 HE1 TRP A 27 9.853 6.714 -1.708 1.00 43.34 H new ATOM 0 HE3 TRP A 27 4.693 5.219 -2.034 1.00 44.24 H new ATOM 0 HZ2 TRP A 27 8.501 7.832 -3.911 1.00 73.22 H new ATOM 0 HZ3 TRP A 27 4.415 6.570 -4.074 1.00 24.02 H new ATOM 0 HH2 TRP A 27 6.296 7.860 -4.998 1.00 0.43 H new ATOM 443 N TYR A 28 3.472 4.046 1.440 1.00 75.42 N ATOM 444 CA TYR A 28 2.373 3.161 1.837 1.00 64.10 C ATOM 445 C TYR A 28 2.010 2.194 0.696 1.00 74.02 C ATOM 446 O TYR A 28 1.557 2.616 -0.373 1.00 3.23 O ATOM 447 CB TYR A 28 1.142 3.988 2.239 1.00 2.21 C ATOM 448 CG TYR A 28 1.371 4.892 3.440 1.00 1.34 C ATOM 449 CD1 TYR A 28 1.979 6.137 3.297 1.00 55.00 C ATOM 450 CD2 TYR A 28 0.982 4.499 4.718 1.00 3.53 C ATOM 451 CE1 TYR A 28 2.186 6.960 4.384 1.00 44.31 C ATOM 452 CE2 TYR A 28 1.186 5.321 5.811 1.00 21.24 C ATOM 453 CZ TYR A 28 1.789 6.548 5.640 1.00 62.54 C ATOM 454 OH TYR A 28 1.993 7.371 6.728 1.00 40.22 O ATOM 0 H TYR A 28 3.221 4.726 0.722 1.00 75.42 H new ATOM 0 HA TYR A 28 2.701 2.574 2.695 1.00 64.10 H new ATOM 0 HB2 TYR A 28 0.834 4.599 1.390 1.00 2.21 H new ATOM 0 HB3 TYR A 28 0.317 3.310 2.459 1.00 2.21 H new ATOM 0 HD1 TYR A 28 2.294 6.464 2.317 1.00 55.00 H new ATOM 0 HD2 TYR A 28 0.513 3.536 4.858 1.00 3.53 H new ATOM 0 HE1 TYR A 28 2.657 7.923 4.253 1.00 44.31 H new ATOM 0 HE2 TYR A 28 0.874 5.003 6.795 1.00 21.24 H new ATOM 0 HH TYR A 28 1.656 6.933 7.537 1.00 40.22 H new ATOM 464 N GLN A 29 2.217 0.898 0.925 1.00 11.04 N ATOM 465 CA GLN A 29 1.910 -0.131 -0.076 1.00 72.14 C ATOM 466 C GLN A 29 0.542 -0.776 0.177 1.00 11.04 C ATOM 467 O GLN A 29 0.281 -1.290 1.263 1.00 62.33 O ATOM 468 CB GLN A 29 2.974 -1.235 -0.061 1.00 52.15 C ATOM 469 CG GLN A 29 4.376 -0.775 -0.435 1.00 32.13 C ATOM 470 CD GLN A 29 5.358 -1.932 -0.513 1.00 3.34 C ATOM 471 OE1 GLN A 29 5.208 -2.935 0.176 1.00 32.13 O ATOM 472 NE2 GLN A 29 6.363 -1.810 -1.352 1.00 63.42 N ATOM 0 H GLN A 29 2.597 0.531 1.798 1.00 11.04 H new ATOM 0 HA GLN A 29 1.898 0.367 -1.046 1.00 72.14 H new ATOM 0 HB2 GLN A 29 3.005 -1.677 0.935 1.00 52.15 H new ATOM 0 HB3 GLN A 29 2.670 -2.023 -0.750 1.00 52.15 H new ATOM 0 HG2 GLN A 29 4.344 -0.262 -1.396 1.00 32.13 H new ATOM 0 HG3 GLN A 29 4.727 -0.051 0.300 1.00 32.13 H new ATOM 0 HE21 GLN A 29 6.460 -0.963 -1.912 1.00 63.42 H new ATOM 0 HE22 GLN A 29 7.045 -2.563 -1.443 1.00 63.42 H new ATOM 481 N LEU A 30 -0.323 -0.765 -0.827 1.00 61.41 N ATOM 482 CA LEU A 30 -1.598 -1.478 -0.743 1.00 70.10 C ATOM 483 C LEU A 30 -1.444 -2.910 -1.272 1.00 65.53 C ATOM 484 O LEU A 30 -1.156 -3.113 -2.452 1.00 5.25 O ATOM 485 CB LEU A 30 -2.683 -0.737 -1.533 1.00 3.21 C ATOM 486 CG LEU A 30 -4.074 -1.395 -1.506 1.00 14.42 C ATOM 487 CD1 LEU A 30 -4.627 -1.438 -0.083 1.00 64.44 C ATOM 488 CD2 LEU A 30 -5.033 -0.665 -2.441 1.00 42.55 C ATOM 0 H LEU A 30 -0.170 -0.274 -1.708 1.00 61.41 H new ATOM 0 HA LEU A 30 -1.899 -1.521 0.304 1.00 70.10 H new ATOM 0 HB2 LEU A 30 -2.769 0.276 -1.139 1.00 3.21 H new ATOM 0 HB3 LEU A 30 -2.360 -0.649 -2.570 1.00 3.21 H new ATOM 0 HG LEU A 30 -3.972 -2.422 -1.858 1.00 14.42 H new ATOM 0 HD11 LEU A 30 -5.611 -1.907 -0.089 1.00 64.44 H new ATOM 0 HD12 LEU A 30 -3.954 -2.014 0.552 1.00 64.44 H new ATOM 0 HD13 LEU A 30 -4.712 -0.423 0.305 1.00 64.44 H new ATOM 0 HD21 LEU A 30 -6.011 -1.146 -2.407 1.00 42.55 H new ATOM 0 HD22 LEU A 30 -5.129 0.374 -2.125 1.00 42.55 H new ATOM 0 HD23 LEU A 30 -4.646 -0.701 -3.459 1.00 42.55 H new ATOM 500 N ARG A 31 -1.616 -3.894 -0.395 1.00 31.45 N ATOM 501 CA ARG A 31 -1.500 -5.309 -0.777 1.00 52.24 C ATOM 502 C ARG A 31 -2.789 -6.074 -0.445 1.00 33.24 C ATOM 503 O ARG A 31 -3.507 -5.711 0.482 1.00 53.44 O ATOM 504 CB ARG A 31 -0.305 -5.956 -0.057 1.00 30.34 C ATOM 505 CG ARG A 31 1.038 -5.287 -0.345 1.00 71.15 C ATOM 506 CD ARG A 31 2.189 -6.010 0.353 1.00 2.53 C ATOM 507 NE ARG A 31 3.490 -5.400 0.063 1.00 62.30 N ATOM 508 CZ ARG A 31 4.458 -6.005 -0.575 1.00 22.23 C ATOM 509 NH1 ARG A 31 4.304 -7.207 -1.026 1.00 70.10 N ATOM 510 NH2 ARG A 31 5.588 -5.405 -0.750 1.00 73.21 N ATOM 0 H ARG A 31 -1.837 -3.743 0.589 1.00 31.45 H new ATOM 0 HA ARG A 31 -1.339 -5.359 -1.854 1.00 52.24 H new ATOM 0 HB2 ARG A 31 -0.487 -5.932 1.017 1.00 30.34 H new ATOM 0 HB3 ARG A 31 -0.245 -7.005 -0.347 1.00 30.34 H new ATOM 0 HG2 ARG A 31 1.215 -5.274 -1.420 1.00 71.15 H new ATOM 0 HG3 ARG A 31 1.006 -4.249 -0.014 1.00 71.15 H new ATOM 0 HD2 ARG A 31 2.019 -6.003 1.430 1.00 2.53 H new ATOM 0 HD3 ARG A 31 2.202 -7.054 0.039 1.00 2.53 H new ATOM 0 HE ARG A 31 3.650 -4.443 0.379 1.00 62.30 H new ATOM 0 HH11 ARG A 31 3.419 -7.695 -0.886 1.00 70.10 H new ATOM 0 HH12 ARG A 31 5.067 -7.667 -1.522 1.00 70.10 H new ATOM 0 HH21 ARG A 31 5.725 -4.460 -0.391 1.00 73.21 H new ATOM 0 HH22 ARG A 31 6.344 -5.876 -1.247 1.00 73.21 H new ATOM 524 N ALA A 32 -3.079 -7.130 -1.201 1.00 4.03 N ATOM 525 CA ALA A 32 -4.284 -7.943 -0.969 1.00 52.44 C ATOM 526 C ALA A 32 -3.936 -9.420 -0.715 1.00 23.45 C ATOM 527 O ALA A 32 -2.799 -9.848 -0.927 1.00 44.02 O ATOM 528 CB ALA A 32 -5.238 -7.818 -2.151 1.00 64.04 C ATOM 0 H ALA A 32 -2.501 -7.447 -1.979 1.00 4.03 H new ATOM 0 HA ALA A 32 -4.773 -7.563 -0.072 1.00 52.44 H new ATOM 0 HB1 ALA A 32 -6.126 -8.424 -1.968 1.00 64.04 H new ATOM 0 HB2 ALA A 32 -5.530 -6.775 -2.274 1.00 64.04 H new ATOM 0 HB3 ALA A 32 -4.742 -8.166 -3.057 1.00 64.04 H new ATOM 534 N ASP A 33 -4.915 -10.192 -0.248 1.00 11.12 N ATOM 535 CA ASP A 33 -4.720 -11.627 -0.002 1.00 61.24 C ATOM 536 C ASP A 33 -4.955 -12.454 -1.284 1.00 42.34 C ATOM 537 O ASP A 33 -4.372 -13.523 -1.467 1.00 72.33 O ATOM 538 CB ASP A 33 -5.663 -12.099 1.116 1.00 31.51 C ATOM 539 CG ASP A 33 -7.132 -12.019 0.725 1.00 14.32 C ATOM 540 OD1 ASP A 33 -7.492 -11.160 -0.105 1.00 42.01 O ATOM 541 OD2 ASP A 33 -7.932 -12.827 1.232 1.00 74.23 O ATOM 0 H ASP A 33 -5.852 -9.852 -0.031 1.00 11.12 H new ATOM 0 HA ASP A 33 -3.687 -11.781 0.309 1.00 61.24 H new ATOM 0 HB2 ASP A 33 -5.418 -13.128 1.381 1.00 31.51 H new ATOM 0 HB3 ASP A 33 -5.496 -11.492 2.006 1.00 31.51 H new ATOM 546 N HIS A 34 -5.841 -11.960 -2.149 1.00 44.22 N ATOM 547 CA HIS A 34 -6.119 -12.583 -3.448 1.00 51.45 C ATOM 548 C HIS A 34 -5.744 -11.632 -4.603 1.00 72.25 C ATOM 549 O HIS A 34 -5.890 -10.417 -4.478 1.00 41.25 O ATOM 550 CB HIS A 34 -7.603 -12.977 -3.540 1.00 64.10 C ATOM 551 CG HIS A 34 -7.974 -14.136 -2.659 1.00 51.34 C ATOM 552 ND1 HIS A 34 -8.313 -14.003 -1.328 1.00 43.30 N ATOM 553 CD2 HIS A 34 -8.058 -15.462 -2.928 1.00 4.10 C ATOM 554 CE1 HIS A 34 -8.584 -15.189 -0.821 1.00 64.11 C ATOM 555 NE2 HIS A 34 -8.438 -16.090 -1.770 1.00 34.25 N ATOM 0 H HIS A 34 -6.387 -11.117 -1.971 1.00 44.22 H new ATOM 0 HA HIS A 34 -5.509 -13.482 -3.536 1.00 51.45 H new ATOM 0 HB2 HIS A 34 -8.216 -12.117 -3.271 1.00 64.10 H new ATOM 0 HB3 HIS A 34 -7.840 -13.227 -4.574 1.00 64.10 H new ATOM 0 HD2 HIS A 34 -7.862 -15.936 -3.878 1.00 4.10 H new ATOM 0 HE1 HIS A 34 -8.876 -15.388 0.199 1.00 64.11 H new ATOM 0 HE2 HIS A 34 -8.584 -17.094 -1.661 1.00 34.25 H new ATOM 564 N PRO A 35 -5.255 -12.160 -5.752 1.00 54.25 N ATOM 565 CA PRO A 35 -5.102 -13.613 -6.007 1.00 61.22 C ATOM 566 C PRO A 35 -3.950 -14.260 -5.210 1.00 63.45 C ATOM 567 O PRO A 35 -3.859 -15.483 -5.117 1.00 61.41 O ATOM 568 CB PRO A 35 -4.807 -13.668 -7.512 1.00 51.13 C ATOM 569 CG PRO A 35 -4.143 -12.364 -7.806 1.00 64.33 C ATOM 570 CD PRO A 35 -4.813 -11.355 -6.911 1.00 71.12 C ATOM 0 HA PRO A 35 -5.987 -14.169 -5.697 1.00 61.22 H new ATOM 0 HB2 PRO A 35 -4.159 -14.509 -7.760 1.00 51.13 H new ATOM 0 HB3 PRO A 35 -5.722 -13.788 -8.092 1.00 51.13 H new ATOM 0 HG2 PRO A 35 -3.073 -12.416 -7.606 1.00 64.33 H new ATOM 0 HG3 PRO A 35 -4.258 -12.094 -8.856 1.00 64.33 H new ATOM 0 HD2 PRO A 35 -4.125 -10.565 -6.611 1.00 71.12 H new ATOM 0 HD3 PRO A 35 -5.654 -10.873 -7.409 1.00 71.12 H new ATOM 578 N LYS A 36 -3.080 -13.430 -4.643 1.00 3.41 N ATOM 579 CA LYS A 36 -1.973 -13.913 -3.808 1.00 40.30 C ATOM 580 C LYS A 36 -1.586 -12.859 -2.755 1.00 73.25 C ATOM 581 O LYS A 36 -1.740 -11.662 -2.990 1.00 74.43 O ATOM 582 CB LYS A 36 -0.750 -14.266 -4.671 1.00 12.34 C ATOM 583 CG LYS A 36 -0.158 -13.084 -5.436 1.00 24.00 C ATOM 584 CD LYS A 36 1.168 -13.451 -6.099 1.00 61.41 C ATOM 585 CE LYS A 36 1.009 -14.555 -7.143 1.00 24.32 C ATOM 586 NZ LYS A 36 2.315 -14.955 -7.736 1.00 31.55 N ATOM 0 H LYS A 36 -3.116 -12.416 -4.744 1.00 3.41 H new ATOM 0 HA LYS A 36 -2.309 -14.814 -3.296 1.00 40.30 H new ATOM 0 HB2 LYS A 36 0.022 -14.692 -4.030 1.00 12.34 H new ATOM 0 HB3 LYS A 36 -1.034 -15.040 -5.384 1.00 12.34 H new ATOM 0 HG2 LYS A 36 -0.865 -12.750 -6.195 1.00 24.00 H new ATOM 0 HG3 LYS A 36 -0.005 -12.248 -4.754 1.00 24.00 H new ATOM 0 HD2 LYS A 36 1.592 -12.565 -6.572 1.00 61.41 H new ATOM 0 HD3 LYS A 36 1.876 -13.775 -5.336 1.00 61.41 H new ATOM 0 HE2 LYS A 36 0.539 -15.424 -6.683 1.00 24.32 H new ATOM 0 HE3 LYS A 36 0.342 -14.213 -7.934 1.00 24.32 H new ATOM 0 HZ1 LYS A 36 2.162 -15.706 -8.439 1.00 31.55 H new ATOM 0 HZ2 LYS A 36 2.753 -14.133 -8.198 1.00 31.55 H new ATOM 0 HZ3 LYS A 36 2.944 -15.306 -6.986 1.00 31.55 H new ATOM 600 N PRO A 37 -1.070 -13.290 -1.584 1.00 71.23 N ATOM 601 CA PRO A 37 -0.689 -12.370 -0.491 1.00 70.35 C ATOM 602 C PRO A 37 0.372 -11.345 -0.915 1.00 63.23 C ATOM 603 O PRO A 37 0.480 -10.261 -0.338 1.00 14.14 O ATOM 604 CB PRO A 37 -0.128 -13.311 0.589 1.00 13.13 C ATOM 605 CG PRO A 37 -0.712 -14.648 0.270 1.00 61.23 C ATOM 606 CD PRO A 37 -0.815 -14.698 -1.226 1.00 1.53 C ATOM 0 HA PRO A 37 -1.536 -11.769 -0.159 1.00 70.35 H new ATOM 0 HB2 PRO A 37 0.961 -13.339 0.563 1.00 13.13 H new ATOM 0 HB3 PRO A 37 -0.415 -12.982 1.588 1.00 13.13 H new ATOM 0 HG2 PRO A 37 -0.079 -15.452 0.646 1.00 61.23 H new ATOM 0 HG3 PRO A 37 -1.691 -14.769 0.734 1.00 61.23 H new ATOM 0 HD2 PRO A 37 0.102 -15.072 -1.682 1.00 1.53 H new ATOM 0 HD3 PRO A 37 -1.623 -15.351 -1.554 1.00 1.53 H new ATOM 614 N ASP A 38 1.145 -11.703 -1.932 1.00 31.13 N ATOM 615 CA ASP A 38 2.204 -10.844 -2.458 1.00 51.11 C ATOM 616 C ASP A 38 1.656 -9.796 -3.448 1.00 60.51 C ATOM 617 O ASP A 38 2.423 -9.024 -4.028 1.00 12.15 O ATOM 618 CB ASP A 38 3.248 -11.710 -3.159 1.00 72.54 C ATOM 619 CG ASP A 38 3.671 -12.895 -2.312 1.00 3.24 C ATOM 620 OD1 ASP A 38 2.939 -13.905 -2.295 1.00 10.24 O ATOM 621 OD2 ASP A 38 4.734 -12.824 -1.663 1.00 25.10 O ATOM 0 H ASP A 38 1.058 -12.596 -2.417 1.00 31.13 H new ATOM 0 HA ASP A 38 2.651 -10.307 -1.621 1.00 51.11 H new ATOM 0 HB2 ASP A 38 2.844 -12.068 -4.106 1.00 72.54 H new ATOM 0 HB3 ASP A 38 4.122 -11.103 -3.394 1.00 72.54 H new ATOM 626 N SER A 39 0.337 -9.771 -3.636 1.00 1.04 N ATOM 627 CA SER A 39 -0.293 -8.865 -4.607 1.00 15.13 C ATOM 628 C SER A 39 -0.106 -7.393 -4.219 1.00 24.21 C ATOM 629 O SER A 39 -0.741 -6.892 -3.287 1.00 45.31 O ATOM 630 CB SER A 39 -1.793 -9.174 -4.748 1.00 32.33 C ATOM 631 OG SER A 39 -2.482 -8.976 -3.524 1.00 31.44 O ATOM 0 H SER A 39 -0.319 -10.366 -3.131 1.00 1.04 H new ATOM 0 HA SER A 39 0.202 -9.031 -5.564 1.00 15.13 H new ATOM 0 HB2 SER A 39 -2.226 -8.536 -5.518 1.00 32.33 H new ATOM 0 HB3 SER A 39 -1.924 -10.205 -5.078 1.00 32.33 H new ATOM 0 HG SER A 39 -2.349 -9.755 -2.944 1.00 31.44 H new ATOM 637 N LEU A 40 0.786 -6.710 -4.926 1.00 62.42 N ATOM 638 CA LEU A 40 0.996 -5.275 -4.726 1.00 14.30 C ATOM 639 C LEU A 40 0.103 -4.467 -5.678 1.00 0.45 C ATOM 640 O LEU A 40 0.292 -4.487 -6.896 1.00 30.43 O ATOM 641 CB LEU A 40 2.476 -4.917 -4.945 1.00 73.15 C ATOM 642 CG LEU A 40 2.837 -3.437 -4.728 1.00 71.23 C ATOM 643 CD1 LEU A 40 2.502 -2.997 -3.304 1.00 2.22 C ATOM 644 CD2 LEU A 40 4.312 -3.191 -5.042 1.00 1.31 C ATOM 0 H LEU A 40 1.378 -7.125 -5.645 1.00 62.42 H new ATOM 0 HA LEU A 40 0.726 -5.023 -3.701 1.00 14.30 H new ATOM 0 HB2 LEU A 40 3.082 -5.524 -4.272 1.00 73.15 H new ATOM 0 HB3 LEU A 40 2.753 -5.195 -5.962 1.00 73.15 H new ATOM 0 HG LEU A 40 2.238 -2.837 -5.413 1.00 71.23 H new ATOM 0 HD11 LEU A 40 2.766 -1.947 -3.176 1.00 2.22 H new ATOM 0 HD12 LEU A 40 1.435 -3.127 -3.125 1.00 2.22 H new ATOM 0 HD13 LEU A 40 3.066 -3.602 -2.594 1.00 2.22 H new ATOM 0 HD21 LEU A 40 4.547 -2.139 -4.882 1.00 1.31 H new ATOM 0 HD22 LEU A 40 4.931 -3.805 -4.387 1.00 1.31 H new ATOM 0 HD23 LEU A 40 4.512 -3.454 -6.081 1.00 1.31 H new ATOM 656 N ILE A 41 -0.889 -3.780 -5.117 1.00 43.52 N ATOM 657 CA ILE A 41 -1.825 -2.976 -5.909 1.00 42.01 C ATOM 658 C ILE A 41 -1.192 -1.641 -6.341 1.00 35.40 C ATOM 659 O ILE A 41 -1.207 -1.291 -7.523 1.00 55.32 O ATOM 660 CB ILE A 41 -3.134 -2.698 -5.121 1.00 1.53 C ATOM 661 CG1 ILE A 41 -3.758 -4.018 -4.620 1.00 35.41 C ATOM 662 CG2 ILE A 41 -4.134 -1.919 -5.982 1.00 43.01 C ATOM 663 CD1 ILE A 41 -4.102 -5.004 -5.724 1.00 23.41 C ATOM 0 H ILE A 41 -1.068 -3.762 -4.113 1.00 43.52 H new ATOM 0 HA ILE A 41 -2.065 -3.555 -6.801 1.00 42.01 H new ATOM 0 HB ILE A 41 -2.885 -2.086 -4.254 1.00 1.53 H new ATOM 0 HG12 ILE A 41 -3.065 -4.494 -3.926 1.00 35.41 H new ATOM 0 HG13 ILE A 41 -4.664 -3.788 -4.058 1.00 35.41 H new ATOM 0 HG21 ILE A 41 -5.043 -1.736 -5.409 1.00 43.01 H new ATOM 0 HG22 ILE A 41 -3.694 -0.967 -6.279 1.00 43.01 H new ATOM 0 HG23 ILE A 41 -4.377 -2.499 -6.872 1.00 43.01 H new ATOM 0 HD11 ILE A 41 -4.535 -5.904 -5.287 1.00 23.41 H new ATOM 0 HD12 ILE A 41 -4.821 -4.550 -6.406 1.00 23.41 H new ATOM 0 HD13 ILE A 41 -3.197 -5.267 -6.272 1.00 23.41 H new ATOM 675 N SER A 42 -0.636 -0.897 -5.379 1.00 1.41 N ATOM 676 CA SER A 42 0.009 0.396 -5.678 1.00 62.15 C ATOM 677 C SER A 42 0.808 0.929 -4.481 1.00 43.54 C ATOM 678 O SER A 42 0.572 0.539 -3.333 1.00 61.33 O ATOM 679 CB SER A 42 -1.036 1.444 -6.088 1.00 41.24 C ATOM 680 OG SER A 42 -1.940 1.720 -5.027 1.00 12.43 O ATOM 0 H SER A 42 -0.617 -1.160 -4.394 1.00 1.41 H new ATOM 0 HA SER A 42 0.698 0.219 -6.504 1.00 62.15 H new ATOM 0 HB2 SER A 42 -0.533 2.363 -6.387 1.00 41.24 H new ATOM 0 HB3 SER A 42 -1.590 1.087 -6.956 1.00 41.24 H new ATOM 0 HG SER A 42 -2.811 1.974 -5.397 1.00 12.43 H new ATOM 686 N GLU A 43 1.753 1.826 -4.763 1.00 43.12 N ATOM 687 CA GLU A 43 2.546 2.497 -3.722 1.00 22.20 C ATOM 688 C GLU A 43 2.246 4.005 -3.706 1.00 34.42 C ATOM 689 O GLU A 43 2.425 4.692 -4.712 1.00 3.20 O ATOM 690 CB GLU A 43 4.049 2.282 -3.963 1.00 43.12 C ATOM 691 CG GLU A 43 4.486 0.819 -3.993 1.00 35.43 C ATOM 692 CD GLU A 43 5.992 0.672 -4.160 1.00 4.15 C ATOM 693 OE1 GLU A 43 6.495 0.844 -5.291 1.00 72.21 O ATOM 694 OE2 GLU A 43 6.686 0.414 -3.157 1.00 3.32 O ATOM 0 H GLU A 43 1.993 2.110 -5.713 1.00 43.12 H new ATOM 0 HA GLU A 43 2.272 2.064 -2.760 1.00 22.20 H new ATOM 0 HB2 GLU A 43 4.322 2.748 -4.910 1.00 43.12 H new ATOM 0 HB3 GLU A 43 4.606 2.798 -3.181 1.00 43.12 H new ATOM 0 HG2 GLU A 43 4.175 0.330 -3.070 1.00 35.43 H new ATOM 0 HG3 GLU A 43 3.980 0.307 -4.811 1.00 35.43 H new ATOM 701 N HIS A 44 1.784 4.522 -2.570 1.00 11.42 N ATOM 702 CA HIS A 44 1.459 5.951 -2.449 1.00 61.11 C ATOM 703 C HIS A 44 2.177 6.599 -1.252 1.00 24.32 C ATOM 704 O HIS A 44 2.320 5.978 -0.201 1.00 71.25 O ATOM 705 CB HIS A 44 -0.060 6.138 -2.322 1.00 4.31 C ATOM 706 CG HIS A 44 -0.818 5.719 -3.548 1.00 64.21 C ATOM 707 ND1 HIS A 44 -1.012 6.545 -4.635 1.00 63.24 N ATOM 708 CD2 HIS A 44 -1.429 4.550 -3.860 1.00 42.42 C ATOM 709 CE1 HIS A 44 -1.706 5.910 -5.555 1.00 65.32 C ATOM 710 NE2 HIS A 44 -1.971 4.698 -5.112 1.00 32.53 N ATOM 0 H HIS A 44 1.625 3.980 -1.721 1.00 11.42 H new ATOM 0 HA HIS A 44 1.809 6.449 -3.353 1.00 61.11 H new ATOM 0 HB2 HIS A 44 -0.419 5.563 -1.468 1.00 4.31 H new ATOM 0 HB3 HIS A 44 -0.273 7.186 -2.113 1.00 4.31 H new ATOM 0 HD1 HIS A 44 -0.670 7.503 -4.714 1.00 63.24 H new ATOM 0 HD2 HIS A 44 -1.480 3.667 -3.240 1.00 42.42 H new ATOM 0 HE1 HIS A 44 -2.007 6.314 -6.510 1.00 65.32 H new ATOM 719 N PRO A 45 2.645 7.856 -1.399 1.00 15.32 N ATOM 720 CA PRO A 45 3.389 8.558 -0.332 1.00 3.13 C ATOM 721 C PRO A 45 2.507 8.983 0.859 1.00 50.42 C ATOM 722 O PRO A 45 2.994 9.114 1.985 1.00 51.43 O ATOM 723 CB PRO A 45 3.958 9.784 -1.058 1.00 70.45 C ATOM 724 CG PRO A 45 2.991 10.045 -2.162 1.00 44.20 C ATOM 725 CD PRO A 45 2.496 8.694 -2.609 1.00 54.24 C ATOM 0 HA PRO A 45 4.144 7.915 0.121 1.00 3.13 H new ATOM 0 HB2 PRO A 45 4.037 10.641 -0.389 1.00 70.45 H new ATOM 0 HB3 PRO A 45 4.958 9.588 -1.444 1.00 70.45 H new ATOM 0 HG2 PRO A 45 2.166 10.669 -1.818 1.00 44.20 H new ATOM 0 HG3 PRO A 45 3.471 10.576 -2.984 1.00 44.20 H new ATOM 0 HD2 PRO A 45 1.459 8.736 -2.943 1.00 54.24 H new ATOM 0 HD3 PRO A 45 3.083 8.306 -3.441 1.00 54.24 H new ATOM 733 N THR A 46 1.213 9.204 0.614 1.00 55.42 N ATOM 734 CA THR A 46 0.284 9.613 1.682 1.00 74.22 C ATOM 735 C THR A 46 -0.644 8.467 2.098 1.00 34.45 C ATOM 736 O THR A 46 -1.010 7.615 1.282 1.00 13.04 O ATOM 737 CB THR A 46 -0.601 10.812 1.259 1.00 61.03 C ATOM 738 OG1 THR A 46 -1.564 10.397 0.278 1.00 31.14 O ATOM 739 CG2 THR A 46 0.245 11.950 0.695 1.00 44.23 C ATOM 0 H THR A 46 0.783 9.109 -0.306 1.00 55.42 H new ATOM 0 HA THR A 46 0.916 9.904 2.521 1.00 74.22 H new ATOM 0 HB THR A 46 -1.119 11.173 2.147 1.00 61.03 H new ATOM 0 HG1 THR A 46 -1.161 10.439 -0.614 1.00 31.14 H new ATOM 0 HG21 THR A 46 -0.404 12.777 0.407 1.00 44.23 H new ATOM 0 HG22 THR A 46 0.951 12.289 1.453 1.00 44.23 H new ATOM 0 HG23 THR A 46 0.793 11.597 -0.179 1.00 44.23 H new ATOM 747 N ALA A 47 -1.025 8.450 3.372 1.00 5.22 N ATOM 748 CA ALA A 47 -1.990 7.470 3.872 1.00 51.22 C ATOM 749 C ALA A 47 -3.367 7.655 3.214 1.00 14.13 C ATOM 750 O ALA A 47 -4.102 6.691 3.015 1.00 73.32 O ATOM 751 CB ALA A 47 -2.115 7.572 5.388 1.00 74.53 C ATOM 0 H ALA A 47 -0.682 9.102 4.078 1.00 5.22 H new ATOM 0 HA ALA A 47 -1.621 6.478 3.612 1.00 51.22 H new ATOM 0 HB1 ALA A 47 -2.836 6.837 5.744 1.00 74.53 H new ATOM 0 HB2 ALA A 47 -1.145 7.380 5.847 1.00 74.53 H new ATOM 0 HB3 ALA A 47 -2.453 8.572 5.659 1.00 74.53 H new ATOM 757 N GLN A 48 -3.702 8.903 2.875 1.00 42.34 N ATOM 758 CA GLN A 48 -4.992 9.226 2.246 1.00 0.34 C ATOM 759 C GLN A 48 -5.194 8.432 0.946 1.00 51.33 C ATOM 760 O GLN A 48 -6.192 7.727 0.787 1.00 50.45 O ATOM 761 CB GLN A 48 -5.065 10.731 1.963 1.00 11.52 C ATOM 762 CG GLN A 48 -6.414 11.218 1.444 1.00 1.23 C ATOM 763 CD GLN A 48 -7.560 10.904 2.394 1.00 54.23 C ATOM 764 OE1 GLN A 48 -7.852 11.661 3.314 1.00 32.34 O ATOM 765 NE2 GLN A 48 -8.231 9.795 2.166 1.00 3.34 N ATOM 0 H GLN A 48 -3.098 9.711 3.025 1.00 42.34 H new ATOM 0 HA GLN A 48 -5.789 8.946 2.935 1.00 0.34 H new ATOM 0 HB2 GLN A 48 -4.827 11.271 2.880 1.00 11.52 H new ATOM 0 HB3 GLN A 48 -4.297 10.987 1.234 1.00 11.52 H new ATOM 0 HG2 GLN A 48 -6.368 12.295 1.281 1.00 1.23 H new ATOM 0 HG3 GLN A 48 -6.614 10.757 0.477 1.00 1.23 H new ATOM 0 HE21 GLN A 48 -7.963 9.187 1.392 1.00 3.34 H new ATOM 0 HE22 GLN A 48 -9.019 9.544 2.763 1.00 3.34 H new ATOM 774 N GLU A 49 -4.230 8.538 0.031 1.00 55.42 N ATOM 775 CA GLU A 49 -4.268 7.791 -1.232 1.00 23.44 C ATOM 776 C GLU A 49 -4.389 6.280 -0.984 1.00 14.21 C ATOM 777 O GLU A 49 -5.136 5.585 -1.671 1.00 42.22 O ATOM 778 CB GLU A 49 -2.995 8.061 -2.036 1.00 14.14 C ATOM 779 CG GLU A 49 -2.798 9.512 -2.450 1.00 54.44 C ATOM 780 CD GLU A 49 -1.431 9.743 -3.069 1.00 2.23 C ATOM 781 OE1 GLU A 49 -1.223 9.330 -4.233 1.00 42.50 O ATOM 782 OE2 GLU A 49 -0.553 10.311 -2.389 1.00 41.45 O ATOM 0 H GLU A 49 -3.410 9.135 0.139 1.00 55.42 H new ATOM 0 HA GLU A 49 -5.143 8.126 -1.789 1.00 23.44 H new ATOM 0 HB2 GLU A 49 -2.135 7.747 -1.445 1.00 14.14 H new ATOM 0 HB3 GLU A 49 -3.010 7.441 -2.932 1.00 14.14 H new ATOM 0 HG2 GLU A 49 -3.572 9.794 -3.164 1.00 54.44 H new ATOM 0 HG3 GLU A 49 -2.916 10.157 -1.580 1.00 54.44 H new ATOM 789 N ALA A 50 -3.634 5.777 -0.005 1.00 0.42 N ATOM 790 CA ALA A 50 -3.665 4.354 0.349 1.00 34.43 C ATOM 791 C ALA A 50 -5.054 3.923 0.848 1.00 62.11 C ATOM 792 O ALA A 50 -5.546 2.848 0.499 1.00 22.45 O ATOM 793 CB ALA A 50 -2.603 4.055 1.400 1.00 34.53 C ATOM 0 H ALA A 50 -2.992 6.334 0.559 1.00 0.42 H new ATOM 0 HA ALA A 50 -3.449 3.779 -0.551 1.00 34.43 H new ATOM 0 HB1 ALA A 50 -2.633 2.996 1.657 1.00 34.53 H new ATOM 0 HB2 ALA A 50 -1.619 4.304 1.004 1.00 34.53 H new ATOM 0 HB3 ALA A 50 -2.796 4.650 2.292 1.00 34.53 H new ATOM 799 N MET A 51 -5.678 4.770 1.668 1.00 35.22 N ATOM 800 CA MET A 51 -7.032 4.516 2.172 1.00 61.32 C ATOM 801 C MET A 51 -8.055 4.524 1.026 1.00 2.44 C ATOM 802 O MET A 51 -8.869 3.609 0.903 1.00 35.44 O ATOM 803 CB MET A 51 -7.415 5.564 3.226 1.00 51.54 C ATOM 804 CG MET A 51 -6.547 5.525 4.476 1.00 64.11 C ATOM 805 SD MET A 51 -6.945 6.851 5.634 1.00 2.00 S ATOM 806 CE MET A 51 -5.721 6.565 6.914 1.00 14.24 C ATOM 0 H MET A 51 -5.266 5.642 2.000 1.00 35.22 H new ATOM 0 HA MET A 51 -7.041 3.529 2.634 1.00 61.32 H new ATOM 0 HB2 MET A 51 -7.348 6.556 2.779 1.00 51.54 H new ATOM 0 HB3 MET A 51 -8.456 5.413 3.513 1.00 51.54 H new ATOM 0 HG2 MET A 51 -6.673 4.563 4.973 1.00 64.11 H new ATOM 0 HG3 MET A 51 -5.498 5.600 4.189 1.00 64.11 H new ATOM 0 HE1 MET A 51 -6.175 6.720 7.893 1.00 14.24 H new ATOM 0 HE2 MET A 51 -5.352 5.542 6.843 1.00 14.24 H new ATOM 0 HE3 MET A 51 -4.891 7.259 6.785 1.00 14.24 H new ATOM 816 N ASP A 52 -8.004 5.558 0.186 1.00 31.02 N ATOM 817 CA ASP A 52 -8.904 5.663 -0.966 1.00 73.42 C ATOM 818 C ASP A 52 -8.699 4.508 -1.956 1.00 0.13 C ATOM 819 O ASP A 52 -9.660 4.005 -2.541 1.00 63.02 O ATOM 820 CB ASP A 52 -8.708 7.006 -1.668 1.00 64.01 C ATOM 821 CG ASP A 52 -9.206 8.164 -0.828 1.00 73.12 C ATOM 822 OD1 ASP A 52 -10.391 8.145 -0.426 1.00 63.11 O ATOM 823 OD2 ASP A 52 -8.429 9.107 -0.579 1.00 41.33 O ATOM 0 H ASP A 52 -7.350 6.335 0.280 1.00 31.02 H new ATOM 0 HA ASP A 52 -9.927 5.599 -0.594 1.00 73.42 H new ATOM 0 HB2 ASP A 52 -7.650 7.148 -1.890 1.00 64.01 H new ATOM 0 HB3 ASP A 52 -9.236 6.997 -2.622 1.00 64.01 H new ATOM 828 N ALA A 53 -7.447 4.097 -2.138 1.00 74.22 N ATOM 829 CA ALA A 53 -7.120 2.950 -2.989 1.00 11.04 C ATOM 830 C ALA A 53 -7.682 1.647 -2.399 1.00 1.54 C ATOM 831 O ALA A 53 -8.236 0.818 -3.123 1.00 71.34 O ATOM 832 CB ALA A 53 -5.610 2.845 -3.183 1.00 74.31 C ATOM 0 H ALA A 53 -6.637 4.542 -1.707 1.00 74.22 H new ATOM 0 HA ALA A 53 -7.586 3.106 -3.962 1.00 11.04 H new ATOM 0 HB1 ALA A 53 -5.383 1.988 -3.817 1.00 74.31 H new ATOM 0 HB2 ALA A 53 -5.240 3.755 -3.656 1.00 74.31 H new ATOM 0 HB3 ALA A 53 -5.127 2.717 -2.214 1.00 74.31 H new ATOM 838 N LYS A 54 -7.532 1.476 -1.080 1.00 73.04 N ATOM 839 CA LYS A 54 -8.082 0.306 -0.383 1.00 41.33 C ATOM 840 C LYS A 54 -9.610 0.257 -0.507 1.00 12.31 C ATOM 841 O LYS A 54 -10.173 -0.747 -0.942 1.00 73.31 O ATOM 842 CB LYS A 54 -7.678 0.322 1.100 1.00 43.42 C ATOM 843 CG LYS A 54 -8.309 -0.807 1.914 1.00 1.22 C ATOM 844 CD LYS A 54 -7.826 -0.820 3.363 1.00 14.53 C ATOM 845 CE LYS A 54 -8.527 -1.905 4.171 1.00 64.54 C ATOM 846 NZ LYS A 54 -7.989 -2.018 5.554 1.00 11.42 N ATOM 0 H LYS A 54 -7.036 2.131 -0.475 1.00 73.04 H new ATOM 0 HA LYS A 54 -7.669 -0.586 -0.854 1.00 41.33 H new ATOM 0 HB2 LYS A 54 -6.593 0.250 1.174 1.00 43.42 H new ATOM 0 HB3 LYS A 54 -7.965 1.279 1.537 1.00 43.42 H new ATOM 0 HG2 LYS A 54 -9.394 -0.702 1.896 1.00 1.22 H new ATOM 0 HG3 LYS A 54 -8.074 -1.763 1.447 1.00 1.22 H new ATOM 0 HD2 LYS A 54 -6.749 -0.984 3.388 1.00 14.53 H new ATOM 0 HD3 LYS A 54 -8.011 0.153 3.819 1.00 14.53 H new ATOM 0 HE2 LYS A 54 -9.594 -1.689 4.216 1.00 64.54 H new ATOM 0 HE3 LYS A 54 -8.417 -2.862 3.662 1.00 64.54 H new ATOM 0 HZ1 LYS A 54 -8.497 -2.769 6.064 1.00 11.42 H new ATOM 0 HZ2 LYS A 54 -6.976 -2.251 5.515 1.00 11.42 H new ATOM 0 HZ3 LYS A 54 -8.117 -1.114 6.051 1.00 11.42 H new ATOM 860 N LYS A 55 -10.270 1.350 -0.125 1.00 12.41 N ATOM 861 CA LYS A 55 -11.730 1.458 -0.228 1.00 2.51 C ATOM 862 C LYS A 55 -12.205 1.231 -1.671 1.00 3.14 C ATOM 863 O LYS A 55 -13.151 0.480 -1.912 1.00 12.41 O ATOM 864 CB LYS A 55 -12.201 2.835 0.270 1.00 71.32 C ATOM 865 CG LYS A 55 -11.888 3.102 1.739 1.00 61.43 C ATOM 866 CD LYS A 55 -12.277 4.519 2.159 1.00 33.21 C ATOM 867 CE LYS A 55 -11.540 5.575 1.336 1.00 13.44 C ATOM 868 NZ LYS A 55 -11.805 6.956 1.814 1.00 43.22 N ATOM 0 H LYS A 55 -9.817 2.178 0.261 1.00 12.41 H new ATOM 0 HA LYS A 55 -12.167 0.682 0.400 1.00 2.51 H new ATOM 0 HB2 LYS A 55 -11.733 3.610 -0.338 1.00 71.32 H new ATOM 0 HB3 LYS A 55 -13.277 2.917 0.117 1.00 71.32 H new ATOM 0 HG2 LYS A 55 -12.420 2.381 2.360 1.00 61.43 H new ATOM 0 HG3 LYS A 55 -10.823 2.951 1.916 1.00 61.43 H new ATOM 0 HD2 LYS A 55 -13.353 4.651 2.041 1.00 33.21 H new ATOM 0 HD3 LYS A 55 -12.053 4.660 3.216 1.00 33.21 H new ATOM 0 HE2 LYS A 55 -10.468 5.380 1.376 1.00 13.44 H new ATOM 0 HE3 LYS A 55 -11.840 5.492 0.292 1.00 13.44 H new ATOM 0 HZ1 LYS A 55 -11.381 7.639 1.155 1.00 43.22 H new ATOM 0 HZ2 LYS A 55 -12.832 7.115 1.864 1.00 43.22 H new ATOM 0 HZ3 LYS A 55 -11.389 7.082 2.759 1.00 43.22 H new ATOM 882 N ARG A 56 -11.525 1.872 -2.626 1.00 40.53 N ATOM 883 CA ARG A 56 -11.860 1.740 -4.050 1.00 52.43 C ATOM 884 C ARG A 56 -11.821 0.271 -4.488 1.00 13.14 C ATOM 885 O ARG A 56 -12.710 -0.205 -5.198 1.00 23.21 O ATOM 886 CB ARG A 56 -10.889 2.563 -4.909 1.00 64.13 C ATOM 887 CG ARG A 56 -11.293 2.658 -6.379 1.00 64.13 C ATOM 888 CD ARG A 56 -10.309 3.503 -7.189 1.00 71.42 C ATOM 889 NE ARG A 56 -10.089 4.829 -6.604 1.00 51.14 N ATOM 890 CZ ARG A 56 -10.957 5.805 -6.632 1.00 71.24 C ATOM 891 NH1 ARG A 56 -12.106 5.651 -7.202 1.00 24.24 N ATOM 892 NH2 ARG A 56 -10.667 6.947 -6.094 1.00 54.35 N ATOM 0 H ARG A 56 -10.736 2.490 -2.439 1.00 40.53 H new ATOM 0 HA ARG A 56 -12.872 2.119 -4.192 1.00 52.43 H new ATOM 0 HB2 ARG A 56 -10.817 3.569 -4.496 1.00 64.13 H new ATOM 0 HB3 ARG A 56 -9.895 2.120 -4.843 1.00 64.13 H new ATOM 0 HG2 ARG A 56 -11.348 1.656 -6.806 1.00 64.13 H new ATOM 0 HG3 ARG A 56 -12.290 3.091 -6.454 1.00 64.13 H new ATOM 0 HD2 ARG A 56 -9.356 2.978 -7.258 1.00 71.42 H new ATOM 0 HD3 ARG A 56 -10.685 3.617 -8.206 1.00 71.42 H new ATOM 0 HE ARG A 56 -9.196 5.002 -6.143 1.00 51.14 H new ATOM 0 HH11 ARG A 56 -12.344 4.760 -7.637 1.00 24.24 H new ATOM 0 HH12 ARG A 56 -12.775 6.421 -7.217 1.00 24.24 H new ATOM 0 HH21 ARG A 56 -9.760 7.085 -5.648 1.00 54.35 H new ATOM 0 HH22 ARG A 56 -11.345 7.708 -6.116 1.00 54.35 H new ATOM 906 N TYR A 57 -10.776 -0.436 -4.064 1.00 30.55 N ATOM 907 CA TYR A 57 -10.655 -1.873 -4.323 1.00 31.13 C ATOM 908 C TYR A 57 -11.792 -2.644 -3.633 1.00 23.44 C ATOM 909 O TYR A 57 -12.468 -3.461 -4.257 1.00 12.03 O ATOM 910 CB TYR A 57 -9.289 -2.388 -3.836 1.00 55.23 C ATOM 911 CG TYR A 57 -9.090 -3.890 -3.994 1.00 14.32 C ATOM 912 CD1 TYR A 57 -8.716 -4.439 -5.214 1.00 71.23 C ATOM 913 CD2 TYR A 57 -9.274 -4.754 -2.917 1.00 30.20 C ATOM 914 CE1 TYR A 57 -8.533 -5.803 -5.359 1.00 63.21 C ATOM 915 CE2 TYR A 57 -9.092 -6.117 -3.056 1.00 75.04 C ATOM 916 CZ TYR A 57 -8.721 -6.638 -4.277 1.00 32.41 C ATOM 917 OH TYR A 57 -8.543 -7.997 -4.419 1.00 21.14 O ATOM 0 H TYR A 57 -9.998 -0.038 -3.538 1.00 30.55 H new ATOM 0 HA TYR A 57 -10.730 -2.038 -5.398 1.00 31.13 H new ATOM 0 HB2 TYR A 57 -8.502 -1.870 -4.385 1.00 55.23 H new ATOM 0 HB3 TYR A 57 -9.170 -2.127 -2.785 1.00 55.23 H new ATOM 0 HD1 TYR A 57 -8.565 -3.790 -6.064 1.00 71.23 H new ATOM 0 HD2 TYR A 57 -9.564 -4.352 -1.957 1.00 30.20 H new ATOM 0 HE1 TYR A 57 -8.244 -6.212 -6.316 1.00 63.21 H new ATOM 0 HE2 TYR A 57 -9.240 -6.772 -2.210 1.00 75.04 H new ATOM 0 HH TYR A 57 -8.714 -8.441 -3.562 1.00 21.14 H new ATOM 927 N GLU A 58 -12.012 -2.345 -2.352 1.00 15.32 N ATOM 928 CA GLU A 58 -13.004 -3.053 -1.528 1.00 31.03 C ATOM 929 C GLU A 58 -14.453 -2.609 -1.825 1.00 24.13 C ATOM 930 O GLU A 58 -15.369 -2.881 -1.041 1.00 12.50 O ATOM 931 CB GLU A 58 -12.670 -2.851 -0.040 1.00 15.21 C ATOM 932 CG GLU A 58 -11.317 -3.439 0.374 1.00 33.34 C ATOM 933 CD GLU A 58 -11.320 -4.964 0.460 1.00 72.35 C ATOM 934 OE1 GLU A 58 -11.473 -5.635 -0.585 1.00 53.14 O ATOM 935 OE2 GLU A 58 -11.166 -5.500 1.577 1.00 53.12 O ATOM 0 H GLU A 58 -11.512 -1.609 -1.854 1.00 15.32 H new ATOM 0 HA GLU A 58 -12.949 -4.112 -1.781 1.00 31.03 H new ATOM 0 HB2 GLU A 58 -12.676 -1.784 0.183 1.00 15.21 H new ATOM 0 HB3 GLU A 58 -13.454 -3.307 0.564 1.00 15.21 H new ATOM 0 HG2 GLU A 58 -10.558 -3.124 -0.342 1.00 33.34 H new ATOM 0 HG3 GLU A 58 -11.032 -3.028 1.342 1.00 33.34 H new ATOM 942 N ASP A 59 -14.661 -1.923 -2.950 1.00 75.01 N ATOM 943 CA ASP A 59 -16.010 -1.635 -3.443 1.00 44.13 C ATOM 944 C ASP A 59 -16.499 -2.751 -4.380 1.00 61.25 C ATOM 945 O ASP A 59 -15.782 -3.157 -5.296 1.00 12.13 O ATOM 946 CB ASP A 59 -16.051 -0.291 -4.186 1.00 12.03 C ATOM 947 CG ASP A 59 -15.974 0.906 -3.253 1.00 5.04 C ATOM 948 OD1 ASP A 59 -16.717 0.924 -2.248 1.00 74.32 O ATOM 949 OD2 ASP A 59 -15.210 1.852 -3.540 1.00 50.34 O ATOM 0 H ASP A 59 -13.912 -1.556 -3.538 1.00 75.01 H new ATOM 0 HA ASP A 59 -16.669 -1.580 -2.577 1.00 44.13 H new ATOM 0 HB2 ASP A 59 -15.222 -0.248 -4.893 1.00 12.03 H new ATOM 0 HB3 ASP A 59 -16.970 -0.232 -4.769 1.00 12.03 H new