USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=10 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 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 69 GLN :FLIP amide:sc= -0.0738 F(o=-0.91,f=-0.074) USER MOD Single : A 31 THR OG1 : rot -11:sc= 1.15 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.0343 K(o=-0.034,f=-1.2!) USER MOD Single : A 38 ASN : amide:sc= 0.242 K(o=0.24,f=-8!) USER MOD Single : A 39 SER OG : rot 180:sc= 0.00111 USER MOD Single : A 43 GLN : amide:sc= 0.989 K(o=0.99,f=-4.5!) USER MOD Single : A 44 SER OG : rot -77:sc= 0.615 USER MOD Single : A 48 THR OG1 : rot -140:sc= -0.0215 USER MOD Single : A 54 LYS NZ :NH3+ -171:sc= -0.0298 (180deg=-0.164) USER MOD Single : A 55 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.112) USER MOD Single : A 56 LYS NZ :NH3+ -124:sc= 0.0416 (180deg=-0.089) USER MOD Single : A 59 THR OG1 : rot -78:sc= 1.15 USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 70 SER OG : rot -72:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 171 N ARG A 25 0.979 -8.342 -4.071 1.00 0.54 N ATOM 172 CA ARG A 25 1.139 -6.913 -4.311 1.00 0.12 C ATOM 173 C ARG A 25 1.127 -6.116 -3.014 1.00 0.03 C ATOM 174 O ARG A 25 2.081 -5.400 -2.723 1.00 0.07 O ATOM 175 CB ARG A 25 0.054 -6.387 -5.248 1.00 0.57 C ATOM 176 CG ARG A 25 0.311 -6.694 -6.713 1.00 1.18 C ATOM 177 CD ARG A 25 -0.747 -6.059 -7.593 1.00 1.47 C ATOM 178 NE ARG A 25 -0.445 -6.199 -9.014 1.00 2.21 N ATOM 179 CZ ARG A 25 -1.361 -6.447 -9.944 1.00 2.75 C ATOM 180 NH1 ARG A 25 -2.627 -6.635 -9.597 1.00 2.84 N1+ ATOM 181 NH2 ARG A 25 -1.014 -6.507 -11.223 1.00 3.57 N ATOM 0 HA ARG A 25 2.112 -6.781 -4.784 1.00 0.12 H new ATOM 0 HB2 ARG A 25 -0.904 -6.818 -4.958 1.00 0.57 H new ATOM 0 HB3 ARG A 25 -0.031 -5.308 -5.122 1.00 0.57 H new ATOM 0 HG2 ARG A 25 1.296 -6.325 -6.998 1.00 1.18 H new ATOM 0 HG3 ARG A 25 0.318 -7.773 -6.867 1.00 1.18 H new ATOM 0 HD2 ARG A 25 -1.714 -6.517 -7.383 1.00 1.47 H new ATOM 0 HD3 ARG A 25 -0.835 -5.001 -7.345 1.00 1.47 H new ATOM 0 HE ARG A 25 0.526 -6.101 -9.311 1.00 2.21 H new ATOM 0 HH11 ARG A 25 -2.899 -6.589 -8.615 1.00 2.84 H new ATOM 0 HH12 ARG A 25 -3.329 -6.825 -10.312 1.00 2.84 H new ATOM 0 HH21 ARG A 25 -0.042 -6.363 -11.495 1.00 3.57 H new ATOM 0 HH22 ARG A 25 -1.720 -6.698 -11.934 1.00 3.57 H new ATOM 195 N GLU A 26 0.064 -6.248 -2.222 1.00 0.00 N ATOM 196 CA GLU A 26 -0.044 -5.474 -0.960 1.00 0.00 C ATOM 197 C GLU A 26 1.118 -5.773 -0.001 1.00 0.00 C ATOM 198 O GLU A 26 1.729 -4.839 0.518 1.00 0.00 O ATOM 199 CB GLU A 26 -1.378 -5.735 -0.254 1.00 0.04 C ATOM 200 CG GLU A 26 -2.586 -5.203 -1.003 1.00 1.19 C ATOM 201 CD GLU A 26 -3.860 -5.332 -0.196 1.00 1.92 C ATOM 202 OE1 GLU A 26 -4.409 -6.450 -0.112 1.00 2.56 O1- ATOM 203 OE2 GLU A 26 -4.328 -4.313 0.351 1.00 2.45 O ATOM 0 H GLU A 26 -0.725 -6.866 -2.414 1.00 0.00 H new ATOM 0 HA GLU A 26 0.005 -4.422 -1.239 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.497 -6.809 -0.109 1.00 0.04 H new ATOM 0 HB3 GLU A 26 -1.348 -5.281 0.737 1.00 0.04 H new ATOM 0 HG2 GLU A 26 -2.422 -4.155 -1.256 1.00 1.19 H new ATOM 0 HG3 GLU A 26 -2.696 -5.744 -1.943 1.00 1.19 H new ATOM 210 N PRO A 27 1.441 -7.067 0.245 1.00 0.00 N ATOM 211 CA PRO A 27 2.559 -7.411 1.138 1.00 0.00 C ATOM 212 C PRO A 27 3.887 -6.841 0.561 1.00 0.00 C ATOM 213 O PRO A 27 4.757 -6.435 1.323 1.00 0.00 O ATOM 214 CB PRO A 27 2.579 -8.942 1.133 1.00 0.01 C ATOM 215 CG PRO A 27 1.208 -9.342 0.711 1.00 0.46 C ATOM 216 CD PRO A 27 0.736 -8.272 -0.230 1.00 0.02 C ATOM 0 HA PRO A 27 2.450 -7.002 2.142 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.332 -9.325 0.444 1.00 0.01 H new ATOM 0 HB3 PRO A 27 2.820 -9.337 2.120 1.00 0.01 H new ATOM 0 HG2 PRO A 27 1.219 -10.316 0.221 1.00 0.46 H new ATOM 0 HG3 PRO A 27 0.544 -9.426 1.571 1.00 0.46 H new ATOM 0 HD2 PRO A 27 0.990 -8.505 -1.264 1.00 0.02 H new ATOM 0 HD3 PRO A 27 -0.346 -8.148 -0.188 1.00 0.02 H new ATOM 224 N LEU A 28 4.025 -6.816 -0.772 1.00 0.00 N ATOM 225 CA LEU A 28 5.236 -6.279 -1.429 1.00 0.00 C ATOM 226 C LEU A 28 5.258 -4.744 -1.199 1.00 0.00 C ATOM 227 O LEU A 28 6.282 -4.182 -0.820 1.00 0.00 O ATOM 228 CB LEU A 28 5.230 -6.591 -2.928 1.00 0.02 C ATOM 229 CG LEU A 28 6.446 -6.083 -3.704 1.00 0.88 C ATOM 230 CD1 LEU A 28 7.716 -6.769 -3.226 1.00 1.71 C ATOM 231 CD2 LEU A 28 6.248 -6.296 -5.196 1.00 1.57 C ATOM 0 H LEU A 28 3.316 -7.160 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 28 6.126 -6.743 -1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.162 -7.671 -3.058 1.00 0.02 H new ATOM 0 HB3 LEU A 28 4.331 -6.159 -3.369 1.00 0.02 H new ATOM 0 HG LEU A 28 6.550 -5.014 -3.519 1.00 0.88 H new ATOM 0 HD11 LEU A 28 8.568 -6.392 -3.792 1.00 1.71 H new ATOM 0 HD12 LEU A 28 7.864 -6.562 -2.166 1.00 1.71 H new ATOM 0 HD13 LEU A 28 7.627 -7.845 -3.377 1.00 1.71 H new ATOM 0 HD21 LEU A 28 7.122 -5.929 -5.735 1.00 1.57 H new ATOM 0 HD22 LEU A 28 6.117 -7.359 -5.398 1.00 1.57 H new ATOM 0 HD23 LEU A 28 5.363 -5.752 -5.527 1.00 1.57 H new ATOM 243 N ILE A 29 4.117 -4.084 -1.428 1.00 0.01 N ATOM 244 CA ILE A 29 4.002 -2.630 -1.222 1.00 0.01 C ATOM 245 C ILE A 29 4.324 -2.366 0.273 1.00 0.00 C ATOM 246 O ILE A 29 5.052 -1.433 0.594 1.00 0.00 O ATOM 247 CB ILE A 29 2.595 -2.105 -1.581 1.00 0.06 C ATOM 248 CG1 ILE A 29 2.315 -2.345 -3.068 1.00 0.43 C ATOM 249 CG2 ILE A 29 2.475 -0.624 -1.248 1.00 0.43 C ATOM 250 CD1 ILE A 29 0.901 -2.020 -3.488 1.00 1.07 C ATOM 0 H ILE A 29 3.260 -4.530 -1.755 1.00 0.01 H new ATOM 0 HA ILE A 29 4.695 -2.102 -1.877 1.00 0.01 H new ATOM 0 HB ILE A 29 1.856 -2.646 -0.990 1.00 0.06 H new ATOM 0 HG12 ILE A 29 3.006 -1.743 -3.659 1.00 0.43 H new ATOM 0 HG13 ILE A 29 2.521 -3.389 -3.302 1.00 0.43 H new ATOM 0 HG21 ILE A 29 1.477 -0.272 -1.508 1.00 0.43 H new ATOM 0 HG22 ILE A 29 2.646 -0.476 -0.182 1.00 0.43 H new ATOM 0 HG23 ILE A 29 3.217 -0.062 -1.816 1.00 0.43 H new ATOM 0 HD11 ILE A 29 0.784 -2.217 -4.554 1.00 1.07 H new ATOM 0 HD12 ILE A 29 0.203 -2.640 -2.926 1.00 1.07 H new ATOM 0 HD13 ILE A 29 0.695 -0.969 -3.288 1.00 1.07 H new ATOM 262 N ALA A 30 3.785 -3.199 1.173 1.00 0.00 N ATOM 263 CA ALA A 30 4.038 -3.052 2.617 1.00 0.00 C ATOM 264 C ALA A 30 5.562 -3.132 2.879 1.00 0.00 C ATOM 265 O ALA A 30 6.094 -2.372 3.679 1.00 0.00 O ATOM 266 CB ALA A 30 3.299 -4.127 3.399 1.00 0.01 C ATOM 0 H ALA A 30 3.174 -3.979 0.931 1.00 0.00 H new ATOM 0 HA ALA A 30 3.669 -2.083 2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.497 -4.003 4.464 1.00 0.01 H new ATOM 0 HB2 ALA A 30 2.228 -4.038 3.216 1.00 0.01 H new ATOM 0 HB3 ALA A 30 3.642 -5.111 3.078 1.00 0.01 H new ATOM 272 N THR A 31 6.249 -4.053 2.194 1.00 0.00 N ATOM 273 CA THR A 31 7.703 -4.217 2.347 1.00 0.00 C ATOM 274 C THR A 31 8.402 -2.938 1.840 1.00 0.00 C ATOM 275 O THR A 31 9.347 -2.450 2.461 1.00 0.00 O ATOM 276 CB THR A 31 8.293 -5.490 1.682 1.00 0.08 C ATOM 277 OG1 THR A 31 8.113 -5.491 0.266 1.00 0.99 O ATOM 278 CG2 THR A 31 7.661 -6.740 2.273 1.00 1.09 C ATOM 0 H THR A 31 5.823 -4.697 1.528 1.00 0.00 H new ATOM 0 HA THR A 31 7.895 -4.366 3.410 1.00 0.00 H new ATOM 0 HB THR A 31 9.364 -5.486 1.885 1.00 0.08 H new ATOM 0 HG1 THR A 31 7.494 -4.774 0.014 1.00 0.99 H new ATOM 0 HG21 THR A 31 8.086 -7.623 1.796 1.00 1.09 H new ATOM 0 HG22 THR A 31 7.859 -6.776 3.344 1.00 1.09 H new ATOM 0 HG23 THR A 31 6.584 -6.718 2.103 1.00 1.09 H new ATOM 286 N ALA A 32 7.921 -2.405 0.712 1.00 0.00 N ATOM 287 CA ALA A 32 8.474 -1.180 0.115 1.00 0.00 C ATOM 288 C ALA A 32 8.276 0.009 1.083 1.00 0.00 C ATOM 289 O ALA A 32 9.124 0.892 1.151 1.00 0.00 O ATOM 290 CB ALA A 32 7.813 -0.895 -1.223 1.00 0.00 C ATOM 0 H ALA A 32 7.143 -2.806 0.188 1.00 0.00 H new ATOM 0 HA ALA A 32 9.541 -1.321 -0.057 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.234 0.015 -1.650 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.989 -1.730 -1.901 1.00 0.00 H new ATOM 0 HB3 ALA A 32 6.740 -0.765 -1.079 1.00 0.00 H new ATOM 296 N VAL A 33 7.161 0.022 1.822 1.00 0.00 N ATOM 297 CA VAL A 33 6.889 1.093 2.783 1.00 0.00 C ATOM 298 C VAL A 33 7.981 1.044 3.892 1.00 0.00 C ATOM 299 O VAL A 33 8.515 2.082 4.285 1.00 0.00 O ATOM 300 CB VAL A 33 5.487 0.967 3.423 1.00 0.01 C ATOM 301 CG1 VAL A 33 5.279 2.037 4.485 1.00 0.03 C ATOM 302 CG2 VAL A 33 4.402 1.061 2.360 1.00 0.02 C ATOM 0 H VAL A 33 6.436 -0.694 1.773 1.00 0.00 H new ATOM 0 HA VAL A 33 6.911 2.045 2.253 1.00 0.00 H new ATOM 0 HB VAL A 33 5.421 -0.010 3.902 1.00 0.01 H new ATOM 0 HG11 VAL A 33 4.286 1.929 4.921 1.00 0.03 H new ATOM 0 HG12 VAL A 33 6.032 1.927 5.265 1.00 0.03 H new ATOM 0 HG13 VAL A 33 5.370 3.023 4.030 1.00 0.03 H new ATOM 0 HG21 VAL A 33 3.423 0.970 2.830 1.00 0.02 H new ATOM 0 HG22 VAL A 33 4.473 2.023 1.852 1.00 0.02 H new ATOM 0 HG23 VAL A 33 4.532 0.257 1.635 1.00 0.02 H new ATOM 312 N LYS A 34 8.299 -0.166 4.375 1.00 0.00 N ATOM 313 CA LYS A 34 9.318 -0.366 5.430 1.00 0.00 C ATOM 314 C LYS A 34 10.671 0.110 4.923 1.00 0.00 C ATOM 315 O LYS A 34 11.434 0.757 5.645 1.00 0.00 O ATOM 316 CB LYS A 34 9.387 -1.856 5.775 1.00 0.03 C ATOM 317 CG LYS A 34 10.477 -2.226 6.768 1.00 1.12 C ATOM 318 CD LYS A 34 10.789 -3.716 6.707 1.00 1.73 C ATOM 319 CE LYS A 34 9.553 -4.565 6.965 1.00 2.35 C ATOM 320 NZ LYS A 34 9.811 -6.012 6.730 1.00 3.06 N1+ ATOM 0 H LYS A 34 7.864 -1.030 4.052 1.00 0.00 H new ATOM 0 HA LYS A 34 9.051 0.204 6.320 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.424 -2.167 6.180 1.00 0.03 H new ATOM 0 HB3 LYS A 34 9.544 -2.421 4.856 1.00 0.03 H new ATOM 0 HG2 LYS A 34 11.379 -1.653 6.553 1.00 1.12 H new ATOM 0 HG3 LYS A 34 10.161 -1.958 7.776 1.00 1.12 H new ATOM 0 HD2 LYS A 34 11.200 -3.961 5.728 1.00 1.73 H new ATOM 0 HD3 LYS A 34 11.555 -3.957 7.444 1.00 1.73 H new ATOM 0 HE2 LYS A 34 9.221 -4.418 7.993 1.00 2.35 H new ATOM 0 HE3 LYS A 34 8.742 -4.231 6.317 1.00 2.35 H new ATOM 0 HZ1 LYS A 34 8.943 -6.554 6.917 1.00 3.06 H new ATOM 0 HZ2 LYS A 34 10.103 -6.157 5.742 1.00 3.06 H new ATOM 0 HZ3 LYS A 34 10.567 -6.338 7.366 1.00 3.06 H new ATOM 334 N PHE A 35 10.949 -0.222 3.661 1.00 0.00 N ATOM 335 CA PHE A 35 12.185 0.167 2.998 1.00 0.00 C ATOM 336 C PHE A 35 12.263 1.718 2.992 1.00 0.00 C ATOM 337 O PHE A 35 13.262 2.292 3.426 1.00 0.00 O ATOM 338 CB PHE A 35 12.222 -0.393 1.572 1.00 0.02 C ATOM 339 CG PHE A 35 13.412 0.042 0.759 1.00 0.15 C ATOM 340 CD1 PHE A 35 14.678 -0.436 1.060 1.00 0.28 C ATOM 341 CD2 PHE A 35 13.271 0.940 -0.288 1.00 0.32 C ATOM 342 CE1 PHE A 35 15.779 -0.032 0.330 1.00 0.39 C ATOM 343 CE2 PHE A 35 14.371 1.349 -1.019 1.00 0.43 C ATOM 344 CZ PHE A 35 15.595 0.827 -0.773 1.00 0.43 C ATOM 0 H PHE A 35 10.320 -0.769 3.073 1.00 0.00 H new ATOM 0 HA PHE A 35 13.045 -0.239 3.530 1.00 0.00 H new ATOM 0 HB2 PHE A 35 12.212 -1.482 1.623 1.00 0.02 H new ATOM 0 HB3 PHE A 35 11.313 -0.089 1.053 1.00 0.02 H new ATOM 0 HD1 PHE A 35 14.805 -1.133 1.875 1.00 0.28 H new ATOM 0 HD2 PHE A 35 12.292 1.324 -0.535 1.00 0.32 H new ATOM 0 HE1 PHE A 35 16.768 -0.370 0.601 1.00 0.39 H new ATOM 0 HE2 PHE A 35 14.252 2.092 -1.794 1.00 0.43 H new ATOM 0 HZ PHE A 35 16.427 1.067 -1.418 1.00 0.43 H new ATOM 354 N LEU A 36 11.203 2.375 2.507 1.00 0.00 N ATOM 355 CA LEU A 36 11.139 3.846 2.433 1.00 0.00 C ATOM 356 C LEU A 36 11.176 4.556 3.781 1.00 0.00 C ATOM 357 O LEU A 36 11.541 5.732 3.853 1.00 0.00 O ATOM 358 CB LEU A 36 9.887 4.290 1.670 1.00 0.02 C ATOM 359 CG LEU A 36 10.074 4.497 0.164 1.00 0.86 C ATOM 360 CD1 LEU A 36 11.109 5.579 -0.099 1.00 1.51 C ATOM 361 CD2 LEU A 36 10.478 3.200 -0.515 1.00 1.55 C ATOM 0 H LEU A 36 10.367 1.908 2.155 1.00 0.00 H new ATOM 0 HA LEU A 36 12.046 4.139 1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.106 3.545 1.823 1.00 0.02 H new ATOM 0 HB3 LEU A 36 9.528 5.222 2.106 1.00 0.02 H new ATOM 0 HG LEU A 36 9.121 4.818 -0.256 1.00 0.86 H new ATOM 0 HD11 LEU A 36 11.230 5.713 -1.174 1.00 1.51 H new ATOM 0 HD12 LEU A 36 10.778 6.516 0.349 1.00 1.51 H new ATOM 0 HD13 LEU A 36 12.063 5.285 0.339 1.00 1.51 H new ATOM 0 HD21 LEU A 36 10.605 3.373 -1.584 1.00 1.55 H new ATOM 0 HD22 LEU A 36 11.417 2.845 -0.091 1.00 1.55 H new ATOM 0 HD23 LEU A 36 9.702 2.450 -0.358 1.00 1.55 H new ATOM 373 N GLN A 37 10.801 3.852 4.840 1.00 0.00 N ATOM 374 CA GLN A 37 10.803 4.429 6.185 1.00 0.00 C ATOM 375 C GLN A 37 12.159 4.237 6.892 1.00 0.00 C ATOM 376 O GLN A 37 12.402 4.822 7.955 1.00 0.00 O ATOM 377 CB GLN A 37 9.690 3.767 7.005 1.00 0.04 C ATOM 378 CG GLN A 37 9.489 4.355 8.392 1.00 1.15 C ATOM 379 CD GLN A 37 8.556 3.516 9.240 1.00 1.62 C ATOM 380 OE1 GLN A 37 8.483 2.297 9.083 1.00 2.24 O ATOM 381 NE2 GLN A 37 7.840 4.157 10.146 1.00 2.28 N ATOM 0 H GLN A 37 10.491 2.881 4.798 1.00 0.00 H new ATOM 0 HA GLN A 37 10.631 5.502 6.101 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.754 3.846 6.452 1.00 0.04 H new ATOM 0 HB3 GLN A 37 9.913 2.705 7.104 1.00 0.04 H new ATOM 0 HG2 GLN A 37 10.454 4.440 8.892 1.00 1.15 H new ATOM 0 HG3 GLN A 37 9.087 5.364 8.302 1.00 1.15 H new ATOM 0 HE21 GLN A 37 7.929 5.168 10.245 1.00 2.28 H new ATOM 0 HE22 GLN A 37 7.198 3.641 10.747 1.00 2.28 H new ATOM 390 N ASN A 38 13.034 3.421 6.301 1.00 0.00 N ATOM 391 CA ASN A 38 14.366 3.137 6.871 1.00 0.00 C ATOM 392 C ASN A 38 15.243 4.375 6.895 1.00 0.00 C ATOM 393 O ASN A 38 15.328 5.095 5.902 1.00 0.00 O ATOM 394 CB ASN A 38 15.051 2.035 6.061 1.00 0.03 C ATOM 395 CG ASN A 38 16.437 1.700 6.575 1.00 0.88 C ATOM 396 OD1 ASN A 38 17.425 2.322 6.186 1.00 1.66 O ATOM 397 ND2 ASN A 38 16.518 0.704 7.440 1.00 1.27 N ATOM 0 H ASN A 38 12.848 2.939 5.421 1.00 0.00 H new ATOM 0 HA ASN A 38 14.225 2.808 7.900 1.00 0.00 H new ATOM 0 HB2 ASN A 38 14.434 1.137 6.084 1.00 0.03 H new ATOM 0 HB3 ASN A 38 15.121 2.347 5.019 1.00 0.03 H new ATOM 0 HD21 ASN A 38 17.426 0.424 7.812 1.00 1.27 H new ATOM 0 HD22 ASN A 38 15.673 0.215 7.736 1.00 1.27 H new ATOM 404 N SER A 39 15.892 4.620 8.029 1.00 0.00 N ATOM 405 CA SER A 39 16.761 5.790 8.205 1.00 0.00 C ATOM 406 C SER A 39 17.855 5.966 7.172 1.00 0.00 C ATOM 407 O SER A 39 18.055 7.072 6.660 1.00 0.00 O ATOM 408 CB SER A 39 17.378 5.729 9.603 1.00 0.02 C ATOM 409 OG SER A 39 17.892 4.431 9.876 1.00 1.29 O ATOM 0 H SER A 39 15.834 4.019 8.851 1.00 0.00 H new ATOM 0 HA SER A 39 16.117 6.659 8.070 1.00 0.00 H new ATOM 0 HB2 SER A 39 18.178 6.465 9.684 1.00 0.02 H new ATOM 0 HB3 SER A 39 16.627 5.991 10.348 1.00 0.02 H new ATOM 0 HG SER A 39 18.283 4.416 10.774 1.00 1.29 H new ATOM 415 N ARG A 40 18.565 4.883 6.869 1.00 0.00 N ATOM 416 CA ARG A 40 19.644 4.926 5.883 1.00 0.00 C ATOM 417 C ARG A 40 19.071 5.182 4.491 1.00 0.00 C ATOM 418 O ARG A 40 19.623 5.963 3.720 1.00 0.00 O ATOM 419 CB ARG A 40 20.466 3.644 5.922 1.00 0.04 C ATOM 420 CG ARG A 40 21.826 3.795 6.597 1.00 0.70 C ATOM 421 CD ARG A 40 21.718 4.231 8.054 1.00 1.41 C ATOM 422 NE ARG A 40 21.319 5.633 8.200 1.00 2.12 N ATOM 423 CZ ARG A 40 21.103 6.227 9.374 1.00 3.08 C ATOM 424 NH1 ARG A 40 21.298 5.560 10.506 1.00 3.56 N1+ ATOM 425 NH2 ARG A 40 20.706 7.493 9.411 1.00 3.96 N ATOM 0 H ARG A 40 18.414 3.966 7.290 1.00 0.00 H new ATOM 0 HA ARG A 40 20.315 5.749 6.131 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.896 2.876 6.445 1.00 0.04 H new ATOM 0 HB3 ARG A 40 20.616 3.290 4.902 1.00 0.04 H new ATOM 0 HG2 ARG A 40 22.359 2.846 6.545 1.00 0.70 H new ATOM 0 HG3 ARG A 40 22.420 4.525 6.047 1.00 0.70 H new ATOM 0 HD2 ARG A 40 20.994 3.597 8.565 1.00 1.41 H new ATOM 0 HD3 ARG A 40 22.679 4.078 8.546 1.00 1.41 H new ATOM 0 HE ARG A 40 21.199 6.188 7.353 1.00 2.12 H new ATOM 0 HH11 ARG A 40 21.614 4.591 10.479 1.00 3.56 H new ATOM 0 HH12 ARG A 40 21.132 6.017 11.402 1.00 3.56 H new ATOM 0 HH21 ARG A 40 20.567 8.009 8.542 1.00 3.96 H new ATOM 0 HH22 ARG A 40 20.540 7.949 10.308 1.00 3.96 H new ATOM 439 N VAL A 41 17.959 4.517 4.185 1.00 0.00 N ATOM 440 CA VAL A 41 17.311 4.666 2.889 1.00 0.00 C ATOM 441 C VAL A 41 16.862 6.104 2.634 1.00 0.00 C ATOM 442 O VAL A 41 17.040 6.627 1.534 1.00 0.00 O ATOM 443 CB VAL A 41 16.114 3.712 2.757 1.00 0.03 C ATOM 444 CG1 VAL A 41 15.354 3.952 1.459 1.00 0.06 C ATOM 445 CG2 VAL A 41 16.611 2.282 2.825 1.00 0.10 C ATOM 0 H VAL A 41 17.490 3.870 4.819 1.00 0.00 H new ATOM 0 HA VAL A 41 18.055 4.408 2.135 1.00 0.00 H new ATOM 0 HB VAL A 41 15.422 3.900 3.578 1.00 0.03 H new ATOM 0 HG11 VAL A 41 14.513 3.261 1.396 1.00 0.06 H new ATOM 0 HG12 VAL A 41 14.984 4.977 1.438 1.00 0.06 H new ATOM 0 HG13 VAL A 41 16.021 3.790 0.612 1.00 0.06 H new ATOM 0 HG21 VAL A 41 15.767 1.599 2.732 1.00 0.10 H new ATOM 0 HG22 VAL A 41 17.315 2.102 2.012 1.00 0.10 H new ATOM 0 HG23 VAL A 41 17.109 2.115 3.780 1.00 0.10 H new ATOM 455 N ARG A 42 16.288 6.739 3.656 1.00 0.00 N ATOM 456 CA ARG A 42 15.810 8.122 3.543 1.00 0.00 C ATOM 457 C ARG A 42 16.913 9.133 3.250 1.00 0.00 C ATOM 458 O ARG A 42 16.631 10.266 2.848 1.00 0.00 O ATOM 459 CB ARG A 42 15.040 8.529 4.797 1.00 0.05 C ATOM 460 CG ARG A 42 13.624 7.979 4.827 1.00 1.16 C ATOM 461 CD ARG A 42 12.871 8.433 6.062 1.00 1.46 C ATOM 462 NE ARG A 42 11.444 8.137 5.967 1.00 2.00 N ATOM 463 CZ ARG A 42 10.649 7.935 7.015 1.00 2.62 C ATOM 464 NH1 ARG A 42 11.155 7.907 8.243 1.00 2.86 N1+ ATOM 465 NH2 ARG A 42 9.351 7.744 6.824 1.00 3.47 N ATOM 0 H ARG A 42 16.141 6.319 4.574 1.00 0.00 H new ATOM 0 HA ARG A 42 15.144 8.137 2.680 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.579 8.179 5.677 1.00 0.05 H new ATOM 0 HB3 ARG A 42 15.003 9.617 4.857 1.00 0.05 H new ATOM 0 HG2 ARG A 42 13.089 8.304 3.935 1.00 1.16 H new ATOM 0 HG3 ARG A 42 13.656 6.890 4.801 1.00 1.16 H new ATOM 0 HD2 ARG A 42 13.286 7.942 6.942 1.00 1.46 H new ATOM 0 HD3 ARG A 42 13.011 9.505 6.200 1.00 1.46 H new ATOM 0 HE ARG A 42 11.030 8.081 5.037 1.00 2.00 H new ATOM 0 HH11 ARG A 42 12.156 8.041 8.385 1.00 2.86 H new ATOM 0 HH12 ARG A 42 10.542 7.752 9.044 1.00 2.86 H new ATOM 0 HH21 ARG A 42 8.968 7.752 5.879 1.00 3.47 H new ATOM 0 HH22 ARG A 42 8.735 7.589 7.622 1.00 3.47 H new ATOM 479 N GLN A 43 18.162 8.723 3.449 1.00 0.00 N ATOM 480 CA GLN A 43 19.303 9.596 3.203 1.00 0.00 C ATOM 481 C GLN A 43 19.651 9.680 1.718 1.00 0.00 C ATOM 482 O GLN A 43 20.325 10.618 1.280 1.00 0.00 O ATOM 483 CB GLN A 43 20.527 9.132 3.996 1.00 0.03 C ATOM 484 CG GLN A 43 20.827 9.982 5.223 1.00 1.21 C ATOM 485 CD GLN A 43 19.805 9.823 6.333 1.00 1.79 C ATOM 486 OE1 GLN A 43 19.957 8.975 7.211 1.00 2.41 O ATOM 487 NE2 GLN A 43 18.763 10.637 6.311 1.00 2.48 N ATOM 0 H GLN A 43 18.409 7.790 3.780 1.00 0.00 H new ATOM 0 HA GLN A 43 19.015 10.592 3.538 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.374 8.100 4.310 1.00 0.03 H new ATOM 0 HB3 GLN A 43 21.397 9.140 3.339 1.00 0.03 H new ATOM 0 HG2 GLN A 43 21.812 9.718 5.606 1.00 1.21 H new ATOM 0 HG3 GLN A 43 20.871 11.030 4.927 1.00 1.21 H new ATOM 0 HE21 GLN A 43 18.671 11.328 5.566 1.00 2.48 H new ATOM 0 HE22 GLN A 43 18.051 10.574 7.039 1.00 2.48 H new ATOM 496 N SER A 44 19.193 8.696 0.951 1.00 0.00 N ATOM 497 CA SER A 44 19.470 8.664 -0.476 1.00 0.00 C ATOM 498 C SER A 44 18.527 9.548 -1.272 1.00 0.00 C ATOM 499 O SER A 44 17.390 9.780 -0.843 1.00 0.00 O ATOM 500 CB SER A 44 19.338 7.242 -0.986 1.00 0.04 C ATOM 501 OG SER A 44 17.990 6.828 -0.932 1.00 0.95 O ATOM 0 H SER A 44 18.632 7.916 1.293 1.00 0.00 H new ATOM 0 HA SER A 44 20.484 9.040 -0.612 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.704 7.180 -2.011 1.00 0.04 H new ATOM 0 HB3 SER A 44 19.956 6.574 -0.386 1.00 0.04 H new ATOM 0 HG SER A 44 17.753 6.604 -0.008 1.00 0.95 H new ATOM 507 N PRO A 45 18.975 10.057 -2.441 1.00 0.00 N ATOM 508 CA PRO A 45 18.120 10.904 -3.261 1.00 0.00 C ATOM 509 C PRO A 45 16.835 10.162 -3.644 1.00 0.00 C ATOM 510 O PRO A 45 16.838 8.936 -3.803 1.00 0.00 O ATOM 511 CB PRO A 45 18.975 11.191 -4.500 1.00 0.00 C ATOM 512 CG PRO A 45 20.380 10.951 -4.063 1.00 0.02 C ATOM 513 CD PRO A 45 20.311 9.867 -3.025 1.00 0.01 C ATOM 0 HA PRO A 45 17.803 11.812 -2.749 1.00 0.00 H new ATOM 0 HB2 PRO A 45 18.702 10.537 -5.328 1.00 0.00 H new ATOM 0 HB3 PRO A 45 18.839 12.216 -4.845 1.00 0.00 H new ATOM 0 HG2 PRO A 45 21.004 10.647 -4.904 1.00 0.02 H new ATOM 0 HG3 PRO A 45 20.821 11.859 -3.651 1.00 0.02 H new ATOM 0 HD2 PRO A 45 20.422 8.877 -3.467 1.00 0.01 H new ATOM 0 HD3 PRO A 45 21.097 9.972 -2.278 1.00 0.01 H new ATOM 521 N LEU A 46 15.751 10.913 -3.786 1.00 0.00 N ATOM 522 CA LEU A 46 14.464 10.344 -4.151 1.00 0.00 C ATOM 523 C LEU A 46 14.556 9.406 -5.367 1.00 0.00 C ATOM 524 O LEU A 46 14.076 8.270 -5.305 1.00 0.00 O ATOM 525 CB LEU A 46 13.407 11.437 -4.401 1.00 0.03 C ATOM 526 CG LEU A 46 13.703 12.435 -5.528 1.00 1.24 C ATOM 527 CD1 LEU A 46 12.413 13.059 -6.030 1.00 2.00 C ATOM 528 CD2 LEU A 46 14.647 13.526 -5.049 1.00 1.95 C ATOM 0 H LEU A 46 15.740 11.924 -3.653 1.00 0.00 H new ATOM 0 HA LEU A 46 14.148 9.746 -3.296 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.457 10.949 -4.619 1.00 0.03 H new ATOM 0 HB3 LEU A 46 13.272 11.998 -3.476 1.00 0.03 H new ATOM 0 HG LEU A 46 14.181 11.893 -6.344 1.00 1.24 H new ATOM 0 HD11 LEU A 46 12.637 13.765 -6.829 1.00 2.00 H new ATOM 0 HD12 LEU A 46 11.755 12.278 -6.410 1.00 2.00 H new ATOM 0 HD13 LEU A 46 11.919 13.583 -5.211 1.00 2.00 H new ATOM 0 HD21 LEU A 46 14.843 14.222 -5.865 1.00 1.95 H new ATOM 0 HD22 LEU A 46 14.191 14.062 -4.216 1.00 1.95 H new ATOM 0 HD23 LEU A 46 15.585 13.078 -4.722 1.00 1.95 H new ATOM 540 N ALA A 47 15.168 9.880 -6.457 1.00 0.00 N ATOM 541 CA ALA A 47 15.314 9.084 -7.683 1.00 0.00 C ATOM 542 C ALA A 47 15.965 7.735 -7.428 1.00 0.00 C ATOM 543 O ALA A 47 15.615 6.731 -8.062 1.00 0.00 O ATOM 544 CB ALA A 47 16.113 9.858 -8.721 1.00 0.01 C ATOM 0 H ALA A 47 15.572 10.815 -6.516 1.00 0.00 H new ATOM 0 HA ALA A 47 14.309 8.893 -8.060 1.00 0.00 H new ATOM 0 HB1 ALA A 47 16.214 9.257 -9.625 1.00 0.01 H new ATOM 0 HB2 ALA A 47 15.596 10.787 -8.959 1.00 0.01 H new ATOM 0 HB3 ALA A 47 17.102 10.085 -8.324 1.00 0.01 H new ATOM 550 N THR A 48 16.914 7.731 -6.494 1.00 0.00 N ATOM 551 CA THR A 48 17.672 6.529 -6.092 1.00 0.00 C ATOM 552 C THR A 48 16.740 5.528 -5.404 1.00 0.00 C ATOM 553 O THR A 48 16.797 4.330 -5.683 1.00 0.00 O ATOM 554 CB THR A 48 18.825 6.898 -5.144 1.00 0.02 C ATOM 555 OG1 THR A 48 19.540 8.025 -5.670 1.00 0.11 O ATOM 556 CG2 THR A 48 19.776 5.726 -4.970 1.00 0.13 C ATOM 0 H THR A 48 17.188 8.570 -5.983 1.00 0.00 H new ATOM 0 HA THR A 48 18.093 6.076 -6.990 1.00 0.00 H new ATOM 0 HB THR A 48 18.405 7.151 -4.170 1.00 0.02 H new ATOM 0 HG1 THR A 48 20.501 7.898 -5.528 1.00 0.11 H new ATOM 0 HG21 THR A 48 20.584 6.010 -4.295 1.00 0.13 H new ATOM 0 HG22 THR A 48 19.235 4.877 -4.551 1.00 0.13 H new ATOM 0 HG23 THR A 48 20.193 5.449 -5.938 1.00 0.13 H new ATOM 564 N ARG A 49 15.884 6.029 -4.506 1.00 0.00 N ATOM 565 CA ARG A 49 14.919 5.194 -3.777 1.00 0.00 C ATOM 566 C ARG A 49 13.903 4.581 -4.774 1.00 0.00 C ATOM 567 O ARG A 49 13.604 3.387 -4.701 1.00 0.00 O ATOM 568 CB ARG A 49 14.157 5.999 -2.725 1.00 0.04 C ATOM 569 CG ARG A 49 14.978 6.372 -1.508 1.00 0.59 C ATOM 570 CD ARG A 49 15.099 7.878 -1.362 1.00 0.63 C ATOM 571 NE ARG A 49 13.803 8.537 -1.203 1.00 1.10 N ATOM 572 CZ ARG A 49 13.636 9.697 -0.570 1.00 1.25 C ATOM 573 NH1 ARG A 49 14.683 10.326 -0.049 1.00 1.08 N1+ ATOM 574 NH2 ARG A 49 12.422 10.223 -0.473 1.00 2.30 N ATOM 0 H ARG A 49 15.839 7.019 -4.264 1.00 0.00 H new ATOM 0 HA ARG A 49 15.478 4.408 -3.270 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.779 6.911 -3.187 1.00 0.04 H new ATOM 0 HB3 ARG A 49 13.290 5.423 -2.401 1.00 0.04 H new ATOM 0 HG2 ARG A 49 14.516 5.954 -0.614 1.00 0.59 H new ATOM 0 HG3 ARG A 49 15.972 5.932 -1.589 1.00 0.59 H new ATOM 0 HD2 ARG A 49 15.726 8.106 -0.500 1.00 0.63 H new ATOM 0 HD3 ARG A 49 15.603 8.284 -2.239 1.00 0.63 H new ATOM 0 HE ARG A 49 12.980 8.082 -1.599 1.00 1.10 H new ATOM 0 HH11 ARG A 49 15.615 9.921 -0.134 1.00 1.08 H new ATOM 0 HH12 ARG A 49 14.555 11.214 0.436 1.00 1.08 H new ATOM 0 HH21 ARG A 49 11.622 9.739 -0.882 1.00 2.30 H new ATOM 0 HH22 ARG A 49 12.288 11.111 0.011 1.00 2.30 H new ATOM 588 N ARG A 50 13.384 5.391 -5.694 1.00 0.00 N ATOM 589 CA ARG A 50 12.423 4.897 -6.678 1.00 0.00 C ATOM 590 C ARG A 50 13.080 3.842 -7.584 1.00 0.00 C ATOM 591 O ARG A 50 12.506 2.779 -7.824 1.00 0.00 O ATOM 592 CB ARG A 50 11.927 6.077 -7.513 1.00 0.06 C ATOM 593 CG ARG A 50 10.848 5.734 -8.519 1.00 1.20 C ATOM 594 CD ARG A 50 10.541 6.938 -9.388 1.00 1.36 C ATOM 595 NE ARG A 50 9.433 6.704 -10.304 1.00 1.99 N ATOM 596 CZ ARG A 50 9.472 7.002 -11.601 1.00 2.57 C ATOM 597 NH1 ARG A 50 10.602 7.423 -12.156 1.00 2.76 N1+ ATOM 598 NH2 ARG A 50 8.384 6.861 -12.344 1.00 3.51 N ATOM 0 H ARG A 50 13.609 6.382 -5.779 1.00 0.00 H new ATOM 0 HA ARG A 50 11.582 4.428 -6.167 1.00 0.00 H new ATOM 0 HB2 ARG A 50 11.546 6.845 -6.840 1.00 0.06 H new ATOM 0 HB3 ARG A 50 12.775 6.510 -8.044 1.00 0.06 H new ATOM 0 HG2 ARG A 50 11.173 4.900 -9.142 1.00 1.20 H new ATOM 0 HG3 ARG A 50 9.946 5.411 -8.000 1.00 1.20 H new ATOM 0 HD2 ARG A 50 10.306 7.790 -8.750 1.00 1.36 H new ATOM 0 HD3 ARG A 50 11.430 7.204 -9.960 1.00 1.36 H new ATOM 0 HE ARG A 50 8.579 6.289 -9.931 1.00 1.99 H new ATOM 0 HH11 ARG A 50 11.444 7.519 -11.588 1.00 2.76 H new ATOM 0 HH12 ARG A 50 10.628 7.650 -13.150 1.00 2.76 H new ATOM 0 HH21 ARG A 50 7.518 6.525 -11.922 1.00 3.51 H new ATOM 0 HH22 ARG A 50 8.412 7.089 -13.338 1.00 3.51 H new ATOM 612 N ALA A 51 14.283 4.148 -8.081 1.00 0.00 N ATOM 613 CA ALA A 51 15.021 3.234 -8.959 1.00 0.00 C ATOM 614 C ALA A 51 15.345 1.921 -8.253 1.00 0.00 C ATOM 615 O ALA A 51 15.298 0.855 -8.874 1.00 0.00 O ATOM 616 CB ALA A 51 16.299 3.893 -9.453 1.00 0.01 C ATOM 0 H ALA A 51 14.768 5.025 -7.889 1.00 0.00 H new ATOM 0 HA ALA A 51 14.383 3.007 -9.813 1.00 0.00 H new ATOM 0 HB1 ALA A 51 16.836 3.203 -10.103 1.00 0.01 H new ATOM 0 HB2 ALA A 51 16.051 4.797 -10.009 1.00 0.01 H new ATOM 0 HB3 ALA A 51 16.927 4.152 -8.601 1.00 0.01 H new ATOM 622 N PHE A 52 15.672 1.999 -6.957 1.00 0.00 N ATOM 623 CA PHE A 52 15.992 0.791 -6.194 1.00 0.00 C ATOM 624 C PHE A 52 14.749 -0.113 -6.200 1.00 0.00 C ATOM 625 O PHE A 52 14.844 -1.311 -6.466 1.00 0.00 O ATOM 626 CB PHE A 52 16.480 1.067 -4.776 1.00 0.05 C ATOM 627 CG PHE A 52 17.613 0.148 -4.409 1.00 0.37 C ATOM 628 CD1 PHE A 52 18.910 0.461 -4.782 1.00 0.60 C ATOM 629 CD2 PHE A 52 17.388 -1.038 -3.723 1.00 0.62 C ATOM 630 CE1 PHE A 52 19.959 -0.385 -4.481 1.00 0.89 C ATOM 631 CE2 PHE A 52 18.436 -1.883 -3.417 1.00 0.89 C ATOM 632 CZ PHE A 52 19.722 -1.558 -3.797 1.00 0.99 C ATOM 0 H PHE A 52 15.721 2.868 -6.425 1.00 0.00 H new ATOM 0 HA PHE A 52 16.834 0.294 -6.676 1.00 0.00 H new ATOM 0 HB2 PHE A 52 16.807 2.104 -4.695 1.00 0.05 H new ATOM 0 HB3 PHE A 52 15.658 0.936 -4.072 1.00 0.05 H new ATOM 0 HD1 PHE A 52 19.103 1.380 -5.316 1.00 0.60 H new ATOM 0 HD2 PHE A 52 16.384 -1.302 -3.426 1.00 0.62 H new ATOM 0 HE1 PHE A 52 20.964 -0.128 -4.781 1.00 0.89 H new ATOM 0 HE2 PHE A 52 18.249 -2.801 -2.879 1.00 0.89 H new ATOM 0 HZ PHE A 52 20.541 -2.221 -3.559 1.00 0.99 H new ATOM 642 N LEU A 53 13.585 0.473 -5.914 1.00 0.00 N ATOM 643 CA LEU A 53 12.321 -0.273 -5.894 1.00 0.00 C ATOM 644 C LEU A 53 11.990 -0.851 -7.289 1.00 0.00 C ATOM 645 O LEU A 53 11.457 -1.963 -7.395 1.00 0.00 O ATOM 646 CB LEU A 53 11.169 0.620 -5.433 1.00 0.02 C ATOM 647 CG LEU A 53 11.206 1.035 -3.965 1.00 0.55 C ATOM 648 CD1 LEU A 53 10.008 1.909 -3.643 1.00 1.25 C ATOM 649 CD2 LEU A 53 11.230 -0.190 -3.064 1.00 1.14 C ATOM 0 H LEU A 53 13.489 1.464 -5.692 1.00 0.00 H new ATOM 0 HA LEU A 53 12.443 -1.096 -5.190 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.162 1.521 -6.047 1.00 0.02 H new ATOM 0 HB3 LEU A 53 10.230 0.099 -5.622 1.00 0.02 H new ATOM 0 HG LEU A 53 12.116 1.607 -3.785 1.00 0.55 H new ATOM 0 HD11 LEU A 53 10.042 2.201 -2.593 1.00 1.25 H new ATOM 0 HD12 LEU A 53 10.030 2.801 -4.269 1.00 1.25 H new ATOM 0 HD13 LEU A 53 9.090 1.354 -3.836 1.00 1.25 H new ATOM 0 HD21 LEU A 53 11.256 0.126 -2.021 1.00 1.14 H new ATOM 0 HD22 LEU A 53 10.336 -0.788 -3.240 1.00 1.14 H new ATOM 0 HD23 LEU A 53 12.115 -0.787 -3.285 1.00 1.14 H new ATOM 661 N LYS A 54 12.305 -0.099 -8.348 1.00 0.00 N ATOM 662 CA LYS A 54 12.043 -0.558 -9.708 1.00 0.00 C ATOM 663 C LYS A 54 12.908 -1.804 -10.005 1.00 0.00 C ATOM 664 O LYS A 54 12.415 -2.767 -10.591 1.00 0.00 O ATOM 665 CB LYS A 54 12.328 0.558 -10.714 1.00 0.04 C ATOM 666 CG LYS A 54 11.797 0.266 -12.106 1.00 1.04 C ATOM 667 CD LYS A 54 12.004 1.448 -13.037 1.00 1.51 C ATOM 668 CE LYS A 54 11.393 1.200 -14.406 1.00 1.91 C ATOM 669 NZ LYS A 54 11.964 -0.003 -15.064 1.00 2.46 N1+ ATOM 0 H LYS A 54 12.738 0.822 -8.287 1.00 0.00 H new ATOM 0 HA LYS A 54 10.991 -0.829 -9.801 1.00 0.00 H new ATOM 0 HB2 LYS A 54 11.885 1.486 -10.351 1.00 0.04 H new ATOM 0 HB3 LYS A 54 13.404 0.720 -10.770 1.00 0.04 H new ATOM 0 HG2 LYS A 54 12.300 -0.612 -12.512 1.00 1.04 H new ATOM 0 HG3 LYS A 54 10.735 0.027 -12.049 1.00 1.04 H new ATOM 0 HD2 LYS A 54 11.559 2.340 -12.596 1.00 1.51 H new ATOM 0 HD3 LYS A 54 13.071 1.644 -13.145 1.00 1.51 H new ATOM 0 HE2 LYS A 54 10.314 1.079 -14.304 1.00 1.91 H new ATOM 0 HE3 LYS A 54 11.558 2.072 -15.039 1.00 1.91 H new ATOM 0 HZ1 LYS A 54 11.635 -0.049 -16.049 1.00 2.46 H new ATOM 0 HZ2 LYS A 54 13.002 0.053 -15.048 1.00 2.46 H new ATOM 0 HZ3 LYS A 54 11.655 -0.856 -14.556 1.00 2.46 H new ATOM 683 N LYS A 55 14.181 -1.789 -9.602 1.00 0.00 N ATOM 684 CA LYS A 55 15.079 -2.937 -9.845 1.00 0.00 C ATOM 685 C LYS A 55 14.634 -4.162 -9.048 1.00 0.00 C ATOM 686 O LYS A 55 14.997 -5.291 -9.375 1.00 0.00 O ATOM 687 CB LYS A 55 16.523 -2.597 -9.454 1.00 0.04 C ATOM 688 CG LYS A 55 17.084 -1.336 -10.093 1.00 1.16 C ATOM 689 CD LYS A 55 17.004 -1.367 -11.610 1.00 1.85 C ATOM 690 CE LYS A 55 17.900 -0.307 -12.236 1.00 2.58 C ATOM 691 NZ LYS A 55 17.645 1.051 -11.682 1.00 3.20 N1+ ATOM 0 H LYS A 55 14.616 -1.008 -9.111 1.00 0.00 H new ATOM 0 HA LYS A 55 15.031 -3.160 -10.911 1.00 0.00 H new ATOM 0 HB2 LYS A 55 16.574 -2.490 -8.370 1.00 0.04 H new ATOM 0 HB3 LYS A 55 17.163 -3.437 -9.722 1.00 0.04 H new ATOM 0 HG2 LYS A 55 16.537 -0.470 -9.721 1.00 1.16 H new ATOM 0 HG3 LYS A 55 18.123 -1.210 -9.790 1.00 1.16 H new ATOM 0 HD2 LYS A 55 17.297 -2.353 -11.971 1.00 1.85 H new ATOM 0 HD3 LYS A 55 15.973 -1.206 -11.925 1.00 1.85 H new ATOM 0 HE2 LYS A 55 18.944 -0.574 -12.071 1.00 2.58 H new ATOM 0 HE3 LYS A 55 17.742 -0.292 -13.314 1.00 2.58 H new ATOM 0 HZ1 LYS A 55 18.178 1.755 -12.230 1.00 3.20 H new ATOM 0 HZ2 LYS A 55 16.629 1.264 -11.740 1.00 3.20 H new ATOM 0 HZ3 LYS A 55 17.949 1.083 -10.688 1.00 3.20 H new ATOM 705 N LYS A 56 13.843 -3.916 -8.004 1.00 0.00 N ATOM 706 CA LYS A 56 13.306 -4.972 -7.145 1.00 0.00 C ATOM 707 C LYS A 56 12.034 -5.573 -7.799 1.00 0.00 C ATOM 708 O LYS A 56 11.497 -6.573 -7.309 1.00 0.00 O ATOM 709 CB LYS A 56 12.973 -4.397 -5.757 1.00 0.05 C ATOM 710 CG LYS A 56 12.256 -5.364 -4.819 1.00 0.97 C ATOM 711 CD LYS A 56 13.093 -6.597 -4.521 1.00 1.62 C ATOM 712 CE LYS A 56 12.315 -7.613 -3.696 1.00 2.03 C ATOM 713 NZ LYS A 56 11.228 -8.259 -4.478 1.00 2.62 N1+ ATOM 0 H LYS A 56 13.556 -2.977 -7.729 1.00 0.00 H new ATOM 0 HA LYS A 56 14.050 -5.759 -7.026 1.00 0.00 H new ATOM 0 HB2 LYS A 56 13.899 -4.072 -5.282 1.00 0.05 H new ATOM 0 HB3 LYS A 56 12.352 -3.510 -5.886 1.00 0.05 H new ATOM 0 HG2 LYS A 56 12.018 -4.854 -3.886 1.00 0.97 H new ATOM 0 HG3 LYS A 56 11.310 -5.668 -5.266 1.00 0.97 H new ATOM 0 HD2 LYS A 56 13.414 -7.055 -5.457 1.00 1.62 H new ATOM 0 HD3 LYS A 56 13.995 -6.305 -3.984 1.00 1.62 H new ATOM 0 HE2 LYS A 56 12.998 -8.378 -3.327 1.00 2.03 H new ATOM 0 HE3 LYS A 56 11.888 -7.119 -2.823 1.00 2.03 H new ATOM 0 HZ1 LYS A 56 10.321 -8.124 -3.988 1.00 2.62 H new ATOM 0 HZ2 LYS A 56 11.178 -7.830 -5.424 1.00 2.62 H new ATOM 0 HZ3 LYS A 56 11.424 -9.276 -4.570 1.00 2.62 H new ATOM 727 N GLY A 57 11.571 -4.954 -8.884 1.00 0.00 N ATOM 728 CA GLY A 57 10.386 -5.443 -9.572 1.00 0.00 C ATOM 729 C GLY A 57 9.079 -4.714 -9.351 1.00 0.00 C ATOM 730 O GLY A 57 8.049 -5.153 -9.862 1.00 0.00 O ATOM 0 H GLY A 57 11.995 -4.124 -9.298 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.595 -5.435 -10.642 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.239 -6.484 -9.284 1.00 0.00 H new ATOM 734 N LEU A 58 9.089 -3.615 -8.603 1.00 0.00 N ATOM 735 CA LEU A 58 7.857 -2.873 -8.375 1.00 0.00 C ATOM 736 C LEU A 58 7.637 -1.921 -9.577 1.00 0.00 C ATOM 737 O LEU A 58 8.591 -1.470 -10.213 1.00 0.00 O ATOM 738 CB LEU A 58 7.912 -2.068 -7.070 1.00 0.02 C ATOM 739 CG LEU A 58 7.802 -2.883 -5.776 1.00 0.31 C ATOM 740 CD1 LEU A 58 9.079 -3.667 -5.507 1.00 1.28 C ATOM 741 CD2 LEU A 58 7.481 -1.970 -4.605 1.00 1.24 C ATOM 0 H LEU A 58 9.918 -3.226 -8.154 1.00 0.00 H new ATOM 0 HA LEU A 58 7.030 -3.577 -8.283 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.849 -1.512 -7.048 1.00 0.02 H new ATOM 0 HB3 LEU A 58 7.106 -1.334 -7.084 1.00 0.02 H new ATOM 0 HG LEU A 58 6.990 -3.600 -5.896 1.00 0.31 H new ATOM 0 HD11 LEU A 58 8.970 -4.234 -4.583 1.00 1.28 H new ATOM 0 HD12 LEU A 58 9.266 -4.352 -6.334 1.00 1.28 H new ATOM 0 HD13 LEU A 58 9.917 -2.976 -5.412 1.00 1.28 H new ATOM 0 HD21 LEU A 58 7.406 -2.561 -3.693 1.00 1.24 H new ATOM 0 HD22 LEU A 58 8.273 -1.230 -4.493 1.00 1.24 H new ATOM 0 HD23 LEU A 58 6.534 -1.463 -4.788 1.00 1.24 H new ATOM 753 N THR A 59 6.383 -1.624 -9.881 1.00 0.00 N ATOM 754 CA THR A 59 6.072 -0.728 -10.984 1.00 0.00 C ATOM 755 C THR A 59 5.927 0.683 -10.359 1.00 0.00 C ATOM 756 O THR A 59 5.822 0.816 -9.134 1.00 0.00 O ATOM 757 CB THR A 59 4.775 -1.135 -11.710 1.00 0.03 C ATOM 758 OG1 THR A 59 3.718 -1.339 -10.761 1.00 1.09 O ATOM 759 CG2 THR A 59 4.990 -2.402 -12.518 1.00 1.12 C ATOM 0 H THR A 59 5.570 -1.987 -9.384 1.00 0.00 H new ATOM 0 HA THR A 59 6.859 -0.761 -11.737 1.00 0.00 H new ATOM 0 HB THR A 59 4.496 -0.329 -12.389 1.00 0.03 H new ATOM 0 HG1 THR A 59 3.833 -2.209 -10.325 1.00 1.09 H new ATOM 0 HG21 THR A 59 4.063 -2.673 -13.023 1.00 1.12 H new ATOM 0 HG22 THR A 59 5.771 -2.233 -13.259 1.00 1.12 H new ATOM 0 HG23 THR A 59 5.291 -3.211 -11.853 1.00 1.12 H new ATOM 767 N ASP A 60 5.919 1.721 -11.190 1.00 0.00 N ATOM 768 CA ASP A 60 5.776 3.095 -10.693 1.00 0.00 C ATOM 769 C ASP A 60 4.451 3.248 -9.916 1.00 0.00 C ATOM 770 O ASP A 60 4.387 3.977 -8.937 1.00 0.00 O ATOM 771 CB ASP A 60 5.807 4.079 -11.865 1.00 0.03 C ATOM 772 CG ASP A 60 5.372 5.475 -11.468 1.00 1.35 C ATOM 773 OD1 ASP A 60 6.219 6.252 -10.987 1.00 1.89 O ATOM 774 OD2 ASP A 60 4.181 5.802 -11.643 1.00 2.18 O1- ATOM 0 H ASP A 60 6.009 1.644 -12.203 1.00 0.00 H new ATOM 0 HA ASP A 60 6.606 3.312 -10.020 1.00 0.00 H new ATOM 0 HB2 ASP A 60 6.817 4.120 -12.273 1.00 0.03 H new ATOM 0 HB3 ASP A 60 5.157 3.712 -12.659 1.00 0.03 H new ATOM 779 N GLU A 61 3.411 2.549 -10.372 1.00 0.00 N ATOM 780 CA GLU A 61 2.090 2.585 -9.735 1.00 0.00 C ATOM 781 C GLU A 61 2.210 2.075 -8.284 1.00 0.00 C ATOM 782 O GLU A 61 1.664 2.669 -7.350 1.00 0.00 O ATOM 783 CB GLU A 61 1.100 1.721 -10.515 1.00 0.03 C ATOM 784 CG GLU A 61 -0.321 1.786 -9.985 1.00 1.28 C ATOM 785 CD GLU A 61 -1.248 0.841 -10.714 1.00 1.80 C ATOM 786 OE1 GLU A 61 -1.693 1.181 -11.830 1.00 2.34 O ATOM 787 OE2 GLU A 61 -1.549 -0.242 -10.167 1.00 2.33 O1- ATOM 0 H GLU A 61 3.458 1.943 -11.191 1.00 0.00 H new ATOM 0 HA GLU A 61 1.722 3.611 -9.730 1.00 0.00 H new ATOM 0 HB2 GLU A 61 1.103 2.034 -11.559 1.00 0.03 H new ATOM 0 HB3 GLU A 61 1.439 0.685 -10.492 1.00 0.03 H new ATOM 0 HG2 GLU A 61 -0.322 1.544 -8.922 1.00 1.28 H new ATOM 0 HG3 GLU A 61 -0.696 2.805 -10.080 1.00 1.28 H new ATOM 794 N GLU A 62 2.931 0.969 -8.116 1.00 0.00 N ATOM 795 CA GLU A 62 3.146 0.351 -6.797 1.00 0.00 C ATOM 796 C GLU A 62 4.058 1.211 -5.913 1.00 0.00 C ATOM 797 O GLU A 62 3.850 1.314 -4.702 1.00 0.00 O ATOM 798 CB GLU A 62 3.735 -1.049 -6.966 1.00 0.04 C ATOM 799 CG GLU A 62 2.801 -2.005 -7.690 1.00 0.47 C ATOM 800 CD GLU A 62 3.496 -3.272 -8.142 1.00 1.11 C ATOM 801 OE1 GLU A 62 4.367 -3.183 -9.031 1.00 1.65 O ATOM 802 OE2 GLU A 62 3.154 -4.359 -7.642 1.00 1.99 O1- ATOM 0 H GLU A 62 3.384 0.473 -8.883 1.00 0.00 H new ATOM 0 HA GLU A 62 2.180 0.276 -6.299 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.672 -0.978 -7.518 1.00 0.04 H new ATOM 0 HB3 GLU A 62 3.974 -1.457 -5.984 1.00 0.04 H new ATOM 0 HG2 GLU A 62 1.972 -2.265 -7.031 1.00 0.47 H new ATOM 0 HG3 GLU A 62 2.373 -1.501 -8.557 1.00 0.47 H new ATOM 809 N ILE A 63 5.067 1.826 -6.527 1.00 0.00 N ATOM 810 CA ILE A 63 6.011 2.688 -5.806 1.00 0.00 C ATOM 811 C ILE A 63 5.260 3.933 -5.295 1.00 0.00 C ATOM 812 O ILE A 63 5.463 4.355 -4.158 1.00 0.00 O ATOM 813 CB ILE A 63 7.189 3.124 -6.708 1.00 0.02 C ATOM 814 CG1 ILE A 63 7.971 1.898 -7.189 1.00 0.04 C ATOM 815 CG2 ILE A 63 8.109 4.086 -5.965 1.00 0.06 C ATOM 816 CD1 ILE A 63 9.064 2.224 -8.188 1.00 0.07 C ATOM 0 H ILE A 63 5.255 1.745 -7.526 1.00 0.00 H new ATOM 0 HA ILE A 63 6.425 2.123 -4.971 1.00 0.00 H new ATOM 0 HB ILE A 63 6.784 3.642 -7.577 1.00 0.02 H new ATOM 0 HG12 ILE A 63 8.416 1.401 -6.327 1.00 0.04 H new ATOM 0 HG13 ILE A 63 7.277 1.190 -7.642 1.00 0.04 H new ATOM 0 HG21 ILE A 63 8.931 4.380 -6.617 1.00 0.06 H new ATOM 0 HG22 ILE A 63 7.547 4.971 -5.668 1.00 0.06 H new ATOM 0 HG23 ILE A 63 8.508 3.595 -5.077 1.00 0.06 H new ATOM 0 HD11 ILE A 63 9.573 1.306 -8.482 1.00 0.07 H new ATOM 0 HD12 ILE A 63 8.624 2.693 -9.068 1.00 0.07 H new ATOM 0 HD13 ILE A 63 9.781 2.907 -7.733 1.00 0.07 H new ATOM 828 N ASP A 64 4.399 4.506 -6.143 1.00 0.00 N ATOM 829 CA ASP A 64 3.612 5.694 -5.776 1.00 0.00 C ATOM 830 C ASP A 64 2.767 5.325 -4.543 1.00 0.00 C ATOM 831 O ASP A 64 2.706 6.090 -3.587 1.00 0.00 O ATOM 832 CB ASP A 64 2.706 6.104 -6.939 1.00 0.02 C ATOM 833 CG ASP A 64 1.698 7.163 -6.549 1.00 0.76 C ATOM 834 OD1 ASP A 64 2.041 8.363 -6.605 1.00 1.09 O1- ATOM 835 OD2 ASP A 64 0.566 6.799 -6.175 1.00 1.32 O ATOM 0 H ASP A 64 4.228 4.168 -7.090 1.00 0.00 H new ATOM 0 HA ASP A 64 4.267 6.536 -5.551 1.00 0.00 H new ATOM 0 HB2 ASP A 64 3.320 6.477 -7.759 1.00 0.02 H new ATOM 0 HB3 ASP A 64 2.179 5.225 -7.310 1.00 0.02 H new ATOM 840 N MET A 65 2.124 4.149 -4.579 1.00 0.00 N ATOM 841 CA MET A 65 1.288 3.664 -3.459 1.00 0.00 C ATOM 842 C MET A 65 2.143 3.503 -2.178 1.00 0.00 C ATOM 843 O MET A 65 1.686 3.819 -1.075 1.00 0.00 O ATOM 844 CB MET A 65 0.600 2.345 -3.820 1.00 0.07 C ATOM 845 CG MET A 65 -0.410 1.891 -2.777 1.00 1.15 C ATOM 846 SD MET A 65 -1.383 0.474 -3.316 1.00 1.82 S ATOM 847 CE MET A 65 -2.404 0.198 -1.869 1.00 2.28 C ATOM 0 H MET A 65 2.164 3.510 -5.373 1.00 0.00 H new ATOM 0 HA MET A 65 0.512 4.405 -3.267 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.096 2.456 -4.780 1.00 0.07 H new ATOM 0 HB3 MET A 65 1.357 1.570 -3.945 1.00 0.07 H new ATOM 0 HG2 MET A 65 0.115 1.636 -1.856 1.00 1.15 H new ATOM 0 HG3 MET A 65 -1.080 2.718 -2.543 1.00 1.15 H new ATOM 0 HE1 MET A 65 -3.065 -0.651 -2.046 1.00 2.28 H new ATOM 0 HE2 MET A 65 -1.768 -0.011 -1.009 1.00 2.28 H new ATOM 0 HE3 MET A 65 -3.002 1.088 -1.670 1.00 2.28 H new ATOM 857 N ALA A 66 3.376 3.012 -2.330 1.00 0.00 N ATOM 858 CA ALA A 66 4.289 2.827 -1.191 1.00 0.00 C ATOM 859 C ALA A 66 4.582 4.218 -0.575 1.00 0.00 C ATOM 860 O ALA A 66 4.496 4.392 0.649 1.00 0.00 O ATOM 861 CB ALA A 66 5.574 2.145 -1.632 1.00 0.00 C ATOM 0 H ALA A 66 3.768 2.734 -3.230 1.00 0.00 H new ATOM 0 HA ALA A 66 3.825 2.183 -0.444 1.00 0.00 H new ATOM 0 HB1 ALA A 66 6.233 2.019 -0.773 1.00 0.00 H new ATOM 0 HB2 ALA A 66 5.341 1.168 -2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 66 6.071 2.758 -2.384 1.00 0.00 H new ATOM 867 N PHE A 67 4.921 5.202 -1.418 1.00 0.00 N ATOM 868 CA PHE A 67 5.208 6.548 -0.923 1.00 0.00 C ATOM 869 C PHE A 67 3.954 7.122 -0.242 1.00 0.00 C ATOM 870 O PHE A 67 4.049 7.754 0.809 1.00 0.00 O ATOM 871 CB PHE A 67 5.655 7.450 -2.078 1.00 0.02 C ATOM 872 CG PHE A 67 6.127 8.809 -1.643 1.00 0.69 C ATOM 873 CD1 PHE A 67 7.385 8.977 -1.088 1.00 0.79 C ATOM 874 CD2 PHE A 67 5.308 9.917 -1.789 1.00 1.48 C ATOM 875 CE1 PHE A 67 7.818 10.226 -0.687 1.00 1.35 C ATOM 876 CE2 PHE A 67 5.736 11.168 -1.389 1.00 2.10 C ATOM 877 CZ PHE A 67 7.005 11.321 -0.842 1.00 1.97 C ATOM 0 H PHE A 67 5.002 5.092 -2.429 1.00 0.00 H new ATOM 0 HA PHE A 67 6.016 6.501 -0.193 1.00 0.00 H new ATOM 0 HB2 PHE A 67 6.459 6.954 -2.623 1.00 0.02 H new ATOM 0 HB3 PHE A 67 4.825 7.570 -2.774 1.00 0.02 H new ATOM 0 HD1 PHE A 67 8.034 8.122 -0.968 1.00 0.79 H new ATOM 0 HD2 PHE A 67 4.325 9.801 -2.220 1.00 1.48 H new ATOM 0 HE1 PHE A 67 8.799 10.341 -0.250 1.00 1.35 H new ATOM 0 HE2 PHE A 67 5.087 12.024 -1.501 1.00 2.10 H new ATOM 0 HZ PHE A 67 7.350 12.299 -0.540 1.00 1.97 H new ATOM 887 N GLN A 68 2.788 6.894 -0.843 1.00 0.00 N ATOM 888 CA GLN A 68 1.538 7.392 -0.286 1.00 0.00 C ATOM 889 C GLN A 68 1.276 6.880 1.129 1.00 0.00 C ATOM 890 O GLN A 68 0.769 7.616 1.983 1.00 0.00 O ATOM 891 CB GLN A 68 0.401 6.968 -1.219 1.00 0.03 C ATOM 892 CG GLN A 68 -0.993 7.286 -0.714 1.00 1.08 C ATOM 893 CD GLN A 68 -2.065 6.814 -1.675 1.00 1.66 C ATOM 894 OE1 GLN A 68 -1.859 6.778 -2.890 1.00 2.38 O ATOM 895 NE2 GLN A 68 -3.205 6.419 -1.141 1.00 2.32 N ATOM 0 H GLN A 68 2.686 6.370 -1.712 1.00 0.00 H new ATOM 0 HA GLN A 68 1.602 8.478 -0.211 1.00 0.00 H new ATOM 0 HB2 GLN A 68 0.542 7.455 -2.184 1.00 0.03 H new ATOM 0 HB3 GLN A 68 0.473 5.894 -1.391 1.00 0.03 H new ATOM 0 HG2 GLN A 68 -1.143 6.814 0.257 1.00 1.08 H new ATOM 0 HG3 GLN A 68 -1.088 8.361 -0.564 1.00 1.08 H new ATOM 0 HE21 GLN A 68 -3.338 6.464 -0.131 1.00 2.32 H new ATOM 0 HE22 GLN A 68 -3.954 6.069 -1.739 1.00 2.32 H new ATOM 904 N GLN A 69 1.623 5.621 1.369 1.00 0.00 N ATOM 905 CA GLN A 69 1.409 5.012 2.684 1.00 0.00 C ATOM 906 C GLN A 69 2.560 5.101 3.662 1.00 0.00 C ATOM 907 O GLN A 69 2.438 4.636 4.798 1.00 0.00 O ATOM 908 CB GLN A 69 1.044 3.538 2.505 1.00 0.03 C ATOM 909 CG GLN A 69 -0.167 3.302 1.620 1.00 1.01 C ATOM 910 CD GLN A 69 -0.533 1.835 1.529 1.00 1.49 C ATOM 911 OE1 GLN A 69 0.054 1.134 0.573 1.00 2.11 O flip ATOM 912 NE2 GLN A 69 -1.335 1.334 2.317 1.00 2.22 N flip ATOM 0 H GLN A 69 2.051 5.003 0.679 1.00 0.00 H new ATOM 0 HA GLN A 69 0.606 5.601 3.127 1.00 0.00 H new ATOM 0 HB2 GLN A 69 1.899 3.012 2.080 1.00 0.03 H new ATOM 0 HB3 GLN A 69 0.855 3.100 3.485 1.00 0.03 H new ATOM 0 HG2 GLN A 69 -1.016 3.863 2.012 1.00 1.01 H new ATOM 0 HG3 GLN A 69 0.035 3.687 0.620 1.00 1.01 H new ATOM 0 HE21 GLN A 69 -1.766 1.909 3.041 1.00 2.22 H new ATOM 0 HE22 GLN A 69 -1.568 0.344 2.246 1.00 2.22 H new ATOM 921 N SER A 70 3.667 5.694 3.225 1.00 0.00 N ATOM 922 CA SER A 70 4.875 5.841 4.045 1.00 0.00 C ATOM 923 C SER A 70 4.821 6.861 5.153 1.00 0.00 C ATOM 924 O SER A 70 5.677 6.867 6.047 1.00 0.00 O ATOM 925 CB SER A 70 6.086 6.127 3.151 1.00 0.02 C ATOM 926 OG SER A 70 5.973 7.384 2.505 1.00 1.27 O ATOM 0 H SER A 70 3.756 6.089 2.289 1.00 0.00 H new ATOM 0 HA SER A 70 4.961 4.882 4.556 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.995 6.107 3.752 1.00 0.02 H new ATOM 0 HB3 SER A 70 6.181 5.340 2.403 1.00 0.02 H new ATOM 0 HG SER A 70 5.288 7.332 1.806 1.00 1.27 H new ATOM 932 N GLY A 71 3.865 7.777 5.074 1.00 0.04 N ATOM 933 CA GLY A 71 3.786 8.833 6.064 1.00 0.08 C ATOM 934 C GLY A 71 2.370 9.296 6.304 1.00 0.99 C ATOM 935 O GLY A 71 2.140 10.440 6.697 1.00 1.78 O ATOM 0 H GLY A 71 3.148 7.808 4.349 1.00 0.04 H new ATOM 0 HA2 GLY A 71 4.213 8.479 7.002 1.00 0.08 H new ATOM 0 HA3 GLY A 71 4.391 9.679 5.737 1.00 0.08 H new