USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=11 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 Single : A 31 THR OG1 : rot 68:sc= 1.21 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.67! C(o=-1.7!,f=-2.4!) USER MOD Single : A 38 ASN :FLIP amide:sc= -1.47 F(o=-4.8!,f=-1.5) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -2.04! C(o=-2!,f=-11!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -160:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -171:sc=-0.00443 (180deg=-0.137) USER MOD Single : A 56 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00882) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.693 USER MOD Single : A 65 MET CE :methyl 158:sc= -0.145 (180deg=-0.642) USER MOD Single : A 68 GLN :FLIP amide:sc= -0.402 F(o=-4!,f=-0.4) USER MOD Single : A 69 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 70 SER OG : rot -78:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 171 N ARG A 25 0.855 -8.421 -3.855 1.00 0.54 N ATOM 172 CA ARG A 25 1.082 -7.041 -4.265 1.00 0.12 C ATOM 173 C ARG A 25 1.108 -6.138 -3.036 1.00 0.03 C ATOM 174 O ARG A 25 2.059 -5.390 -2.819 1.00 0.07 O ATOM 175 CB ARG A 25 -0.017 -6.580 -5.227 1.00 0.57 C ATOM 176 CG ARG A 25 0.272 -5.239 -5.880 1.00 1.18 C ATOM 177 CD ARG A 25 -0.887 -4.775 -6.746 1.00 1.47 C ATOM 178 NE ARG A 25 -0.514 -3.635 -7.579 1.00 2.21 N ATOM 179 CZ ARG A 25 -1.380 -2.795 -8.146 1.00 2.75 C ATOM 180 NH1 ARG A 25 -2.682 -2.908 -7.924 1.00 2.84 N1+ ATOM 181 NH2 ARG A 25 -0.928 -1.828 -8.924 1.00 3.57 N ATOM 0 HA ARG A 25 2.041 -6.981 -4.779 1.00 0.12 H new ATOM 0 HB2 ARG A 25 -0.148 -7.333 -6.004 1.00 0.57 H new ATOM 0 HB3 ARG A 25 -0.960 -6.515 -4.684 1.00 0.57 H new ATOM 0 HG2 ARG A 25 0.472 -4.494 -5.109 1.00 1.18 H new ATOM 0 HG3 ARG A 25 1.173 -5.317 -6.489 1.00 1.18 H new ATOM 0 HD2 ARG A 25 -1.219 -5.597 -7.381 1.00 1.47 H new ATOM 0 HD3 ARG A 25 -1.730 -4.502 -6.111 1.00 1.47 H new ATOM 0 HE ARG A 25 0.480 -3.470 -7.738 1.00 2.21 H new ATOM 0 HH11 ARG A 25 -3.033 -3.645 -7.312 1.00 2.84 H new ATOM 0 HH12 ARG A 25 -3.333 -2.258 -8.365 1.00 2.84 H new ATOM 0 HH21 ARG A 25 0.074 -1.730 -9.086 1.00 3.57 H new ATOM 0 HH22 ARG A 25 -1.581 -1.179 -9.363 1.00 3.57 H new ATOM 195 N GLU A 26 0.064 -6.247 -2.223 1.00 0.00 N ATOM 196 CA GLU A 26 -0.045 -5.476 -0.960 1.00 0.00 C ATOM 197 C GLU A 26 1.118 -5.773 -0.002 1.00 0.00 C ATOM 198 O GLU A 26 1.728 -4.839 0.518 1.00 0.00 O ATOM 199 CB GLU A 26 -1.387 -5.749 -0.277 1.00 0.04 C ATOM 200 CG GLU A 26 -1.595 -4.947 0.995 1.00 1.19 C ATOM 201 CD GLU A 26 -2.929 -5.230 1.644 1.00 1.92 C ATOM 202 OE1 GLU A 26 -3.070 -6.284 2.292 1.00 2.56 O1- ATOM 203 OE2 GLU A 26 -3.848 -4.399 1.509 1.00 2.45 O ATOM 0 H GLU A 26 -0.730 -6.861 -2.405 1.00 0.00 H new ATOM 0 HA GLU A 26 0.010 -4.419 -1.220 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -2.193 -5.523 -0.975 1.00 0.04 H new ATOM 0 HB3 GLU A 26 -1.457 -6.811 -0.043 1.00 0.04 H new ATOM 0 HG2 GLU A 26 -0.796 -5.176 1.700 1.00 1.19 H new ATOM 0 HG3 GLU A 26 -1.524 -3.884 0.766 1.00 1.19 H new ATOM 210 N PRO A 27 1.442 -7.069 0.245 1.00 0.00 N ATOM 211 CA PRO A 27 2.560 -7.409 1.138 1.00 0.00 C ATOM 212 C PRO A 27 3.887 -6.841 0.560 1.00 0.00 C ATOM 213 O PRO A 27 4.757 -6.436 1.323 1.00 0.00 O ATOM 214 CB PRO A 27 2.577 -8.939 1.137 1.00 0.01 C ATOM 215 CG PRO A 27 1.197 -9.331 0.737 1.00 0.46 C ATOM 216 CD PRO A 27 0.727 -8.271 -0.216 1.00 0.02 C ATOM 0 HA PRO A 27 2.453 -6.996 2.141 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.317 -9.327 0.437 1.00 0.01 H new ATOM 0 HB3 PRO A 27 2.831 -9.333 2.121 1.00 0.01 H new ATOM 0 HG2 PRO A 27 1.192 -10.312 0.263 1.00 0.46 H new ATOM 0 HG3 PRO A 27 0.542 -9.393 1.606 1.00 0.46 H new ATOM 0 HD2 PRO A 27 0.976 -8.517 -1.248 1.00 0.02 H new ATOM 0 HD3 PRO A 27 -0.354 -8.139 -0.172 1.00 0.02 H new ATOM 224 N LEU A 28 4.025 -6.816 -0.773 1.00 0.00 N ATOM 225 CA LEU A 28 5.239 -6.280 -1.427 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 6.283 -4.183 -0.820 1.00 0.00 O ATOM 228 CB LEU A 28 5.232 -6.595 -2.926 1.00 0.02 C ATOM 229 CG LEU A 28 6.396 -6.005 -3.725 1.00 0.88 C ATOM 230 CD1 LEU A 28 7.722 -6.556 -3.228 1.00 1.71 C ATOM 231 CD2 LEU A 28 6.219 -6.294 -5.207 1.00 1.57 C ATOM 0 H LEU A 28 3.317 -7.158 -1.422 1.00 0.00 H new ATOM 0 HA LEU A 28 6.129 -6.741 -1.000 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.238 -7.678 -3.053 1.00 0.02 H new ATOM 0 HB3 LEU A 28 4.298 -6.229 -3.353 1.00 0.02 H new ATOM 0 HG LEU A 28 6.401 -4.925 -3.580 1.00 0.88 H new ATOM 0 HD11 LEU A 28 8.536 -6.124 -3.809 1.00 1.71 H new ATOM 0 HD12 LEU A 28 7.851 -6.300 -2.176 1.00 1.71 H new ATOM 0 HD13 LEU A 28 7.731 -7.640 -3.341 1.00 1.71 H new ATOM 0 HD21 LEU A 28 7.054 -5.868 -5.763 1.00 1.57 H new ATOM 0 HD22 LEU A 28 6.189 -7.372 -5.366 1.00 1.57 H new ATOM 0 HD23 LEU A 28 5.287 -5.849 -5.556 1.00 1.57 H new ATOM 243 N ILE A 29 4.117 -4.085 -1.428 1.00 0.01 N ATOM 244 CA ILE A 29 4.002 -2.631 -1.223 1.00 0.01 C ATOM 245 C ILE A 29 4.325 -2.367 0.274 1.00 0.00 C ATOM 246 O ILE A 29 5.051 -1.433 0.594 1.00 0.00 O ATOM 247 CB ILE A 29 2.597 -2.094 -1.581 1.00 0.06 C ATOM 248 CG1 ILE A 29 2.346 -2.256 -3.083 1.00 0.43 C ATOM 249 CG2 ILE A 29 2.458 -0.632 -1.167 1.00 0.43 C ATOM 250 CD1 ILE A 29 0.981 -1.781 -3.530 1.00 1.07 C ATOM 0 H ILE A 29 3.260 -4.531 -1.755 1.00 0.01 H new ATOM 0 HA ILE A 29 4.695 -2.108 -1.882 1.00 0.01 H new ATOM 0 HB ILE A 29 1.850 -2.671 -1.035 1.00 0.06 H new ATOM 0 HG12 ILE A 29 3.110 -1.704 -3.631 1.00 0.43 H new ATOM 0 HG13 ILE A 29 2.460 -3.307 -3.349 1.00 0.43 H new ATOM 0 HG21 ILE A 29 1.462 -0.273 -1.428 1.00 0.43 H new ATOM 0 HG22 ILE A 29 2.606 -0.543 -0.091 1.00 0.43 H new ATOM 0 HG23 ILE A 29 3.207 -0.034 -1.687 1.00 0.43 H new ATOM 0 HD11 ILE A 29 0.879 -1.928 -4.605 1.00 1.07 H new ATOM 0 HD12 ILE A 29 0.210 -2.350 -3.011 1.00 1.07 H new ATOM 0 HD13 ILE A 29 0.870 -0.722 -3.297 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 4.037 -3.052 2.618 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 6.095 -2.371 3.679 1.00 0.00 O ATOM 266 CB ALA A 30 3.298 -4.122 3.405 1.00 0.01 C ATOM 0 H ALA A 30 3.173 -3.978 0.930 1.00 0.00 H new ATOM 0 HA ALA A 30 3.666 -2.083 2.951 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.498 -3.995 4.469 1.00 0.01 H new ATOM 0 HB2 ALA A 30 2.227 -4.032 3.224 1.00 0.01 H new ATOM 0 HB3 ALA A 30 3.638 -5.108 3.087 1.00 0.01 H new ATOM 272 N THR A 31 6.248 -4.052 2.195 1.00 0.00 N ATOM 273 CA THR A 31 7.701 -4.219 2.345 1.00 0.00 C ATOM 274 C THR A 31 8.402 -2.938 1.839 1.00 0.00 C ATOM 275 O THR A 31 9.347 -2.449 2.462 1.00 0.00 O ATOM 276 CB THR A 31 8.212 -5.444 1.553 1.00 0.08 C ATOM 277 OG1 THR A 31 7.440 -6.608 1.891 1.00 0.99 O ATOM 278 CG2 THR A 31 9.682 -5.711 1.847 1.00 1.09 C ATOM 0 H THR A 31 5.821 -4.696 1.529 1.00 0.00 H new ATOM 0 HA THR A 31 7.929 -4.387 3.398 1.00 0.00 H new ATOM 0 HB THR A 31 8.102 -5.226 0.491 1.00 0.08 H new ATOM 0 HG1 THR A 31 6.525 -6.502 1.556 1.00 0.99 H new ATOM 0 HG21 THR A 31 10.015 -6.578 1.277 1.00 1.09 H new ATOM 0 HG22 THR A 31 10.274 -4.841 1.563 1.00 1.09 H new ATOM 0 HG23 THR A 31 9.811 -5.906 2.912 1.00 1.09 H new ATOM 286 N ALA A 32 7.920 -2.405 0.711 1.00 0.00 N ATOM 287 CA ALA A 32 8.473 -1.180 0.115 1.00 0.00 C ATOM 288 C ALA A 32 8.275 0.009 1.084 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 7.817 -0.891 -1.226 1.00 0.00 C ATOM 0 H ALA A 32 7.142 -2.806 0.187 1.00 0.00 H new ATOM 0 HA ALA A 32 9.540 -1.323 -0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.241 0.020 -1.650 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.995 -1.724 -1.905 1.00 0.00 H new ATOM 0 HB3 ALA A 32 6.744 -0.761 -1.086 1.00 0.00 H new ATOM 296 N VAL A 33 7.161 0.022 1.823 1.00 0.00 N ATOM 297 CA VAL A 33 6.889 1.094 2.783 1.00 0.00 C ATOM 298 C VAL A 33 7.981 1.043 3.892 1.00 0.00 C ATOM 299 O VAL A 33 8.516 2.082 4.285 1.00 0.00 O ATOM 300 CB VAL A 33 5.485 0.963 3.419 1.00 0.01 C ATOM 301 CG1 VAL A 33 5.263 2.037 4.473 1.00 0.03 C ATOM 302 CG2 VAL A 33 4.404 1.043 2.352 1.00 0.02 C ATOM 0 H VAL A 33 6.437 -0.695 1.775 1.00 0.00 H new ATOM 0 HA VAL A 33 6.912 2.049 2.257 1.00 0.00 H new ATOM 0 HB VAL A 33 5.426 -0.011 3.904 1.00 0.01 H new ATOM 0 HG11 VAL A 33 4.269 1.923 4.905 1.00 0.03 H new ATOM 0 HG12 VAL A 33 6.013 1.937 5.258 1.00 0.03 H new ATOM 0 HG13 VAL A 33 5.348 3.021 4.013 1.00 0.03 H new ATOM 0 HG21 VAL A 33 3.424 0.949 2.819 1.00 0.02 H new ATOM 0 HG22 VAL A 33 4.470 2.002 1.838 1.00 0.02 H new ATOM 0 HG23 VAL A 33 4.542 0.236 1.633 1.00 0.02 H new ATOM 312 N LYS A 34 8.299 -0.165 4.375 1.00 0.00 N ATOM 313 CA LYS A 34 9.319 -0.367 5.432 1.00 0.00 C ATOM 314 C LYS A 34 10.671 0.110 4.922 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 9.388 -1.845 5.826 1.00 0.03 C ATOM 317 CG LYS A 34 10.455 -2.179 6.862 1.00 1.12 C ATOM 318 CD LYS A 34 10.008 -1.889 8.289 1.00 1.73 C ATOM 319 CE LYS A 34 9.919 -0.401 8.582 1.00 2.35 C ATOM 320 NZ LYS A 34 9.575 -0.148 10.004 1.00 3.06 N1+ ATOM 0 H LYS A 34 7.864 -1.029 4.052 1.00 0.00 H new ATOM 0 HA LYS A 34 9.045 0.209 6.316 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.416 -2.149 6.214 1.00 0.03 H new ATOM 0 HB3 LYS A 34 9.573 -2.438 4.930 1.00 0.03 H new ATOM 0 HG2 LYS A 34 10.719 -3.233 6.777 1.00 1.12 H new ATOM 0 HG3 LYS A 34 11.356 -1.606 6.645 1.00 1.12 H new ATOM 0 HD2 LYS A 34 9.035 -2.348 8.461 1.00 1.73 H new ATOM 0 HD3 LYS A 34 10.707 -2.352 8.986 1.00 1.73 H new ATOM 0 HE2 LYS A 34 10.871 0.075 8.346 1.00 2.35 H new ATOM 0 HE3 LYS A 34 9.167 0.054 7.938 1.00 2.35 H new ATOM 0 HZ1 LYS A 34 9.522 0.877 10.171 1.00 3.06 H new ATOM 0 HZ2 LYS A 34 8.655 -0.582 10.221 1.00 3.06 H new ATOM 0 HZ3 LYS A 34 10.306 -0.561 10.617 1.00 3.06 H new ATOM 334 N PHE A 35 10.949 -0.221 3.662 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 3.424 1.00 0.00 O ATOM 338 CB PHE A 35 12.273 -0.402 1.577 1.00 0.02 C ATOM 339 CG PHE A 35 13.592 -0.129 0.894 1.00 0.15 C ATOM 340 CD1 PHE A 35 14.777 -0.692 1.364 1.00 0.28 C ATOM 341 CD2 PHE A 35 13.650 0.689 -0.224 1.00 0.32 C ATOM 342 CE1 PHE A 35 15.976 -0.441 0.733 1.00 0.39 C ATOM 343 CE2 PHE A 35 14.855 0.941 -0.856 1.00 0.43 C ATOM 344 CZ PHE A 35 16.017 0.372 -0.373 1.00 0.43 C ATOM 0 H PHE A 35 10.319 -0.767 3.074 1.00 0.00 H new ATOM 0 HA PHE A 35 13.034 -0.247 3.542 1.00 0.00 H new ATOM 0 HB2 PHE A 35 12.110 -1.479 1.616 1.00 0.02 H new ATOM 0 HB3 PHE A 35 11.468 0.021 0.975 1.00 0.02 H new ATOM 0 HD1 PHE A 35 14.755 -1.333 2.233 1.00 0.28 H new ATOM 0 HD2 PHE A 35 12.744 1.135 -0.606 1.00 0.32 H new ATOM 0 HE1 PHE A 35 16.886 -0.885 1.109 1.00 0.39 H new ATOM 0 HE2 PHE A 35 14.887 1.581 -1.725 1.00 0.43 H new ATOM 0 HZ PHE A 35 16.958 0.566 -0.865 1.00 0.43 H new ATOM 354 N LEU A 36 11.203 2.375 2.508 1.00 0.00 N ATOM 355 CA LEU A 36 11.138 3.845 2.433 1.00 0.00 C ATOM 356 C LEU A 36 11.176 4.556 3.780 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 9.905 4.296 1.645 1.00 0.02 C ATOM 359 CG LEU A 36 10.129 4.460 0.140 1.00 0.86 C ATOM 360 CD1 LEU A 36 11.248 5.455 -0.123 1.00 1.51 C ATOM 361 CD2 LEU A 36 10.449 3.124 -0.507 1.00 1.55 C ATOM 0 H LEU A 36 10.367 1.908 2.157 1.00 0.00 H new ATOM 0 HA LEU A 36 12.050 4.138 1.912 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.106 3.572 1.802 1.00 0.02 H new ATOM 0 HB3 LEU A 36 9.559 5.246 2.052 1.00 0.02 H new ATOM 0 HG LEU A 36 9.209 4.842 -0.302 1.00 0.86 H new ATOM 0 HD11 LEU A 36 11.396 5.561 -1.198 1.00 1.51 H new ATOM 0 HD12 LEU A 36 10.983 6.422 0.304 1.00 1.51 H new ATOM 0 HD13 LEU A 36 12.169 5.096 0.336 1.00 1.51 H new ATOM 0 HD21 LEU A 36 10.604 3.266 -1.577 1.00 1.55 H new ATOM 0 HD22 LEU A 36 11.354 2.711 -0.061 1.00 1.55 H new ATOM 0 HD23 LEU A 36 9.619 2.435 -0.349 1.00 1.55 H new ATOM 373 N GLN A 37 10.799 3.851 4.840 1.00 0.00 N ATOM 374 CA GLN A 37 10.804 4.430 6.185 1.00 0.00 C ATOM 375 C GLN A 37 12.160 4.236 6.893 1.00 0.00 C ATOM 376 O GLN A 37 12.401 4.823 7.956 1.00 0.00 O ATOM 377 CB GLN A 37 9.679 3.853 7.040 1.00 0.04 C ATOM 378 CG GLN A 37 8.291 4.172 6.508 1.00 1.15 C ATOM 379 CD GLN A 37 7.207 3.942 7.540 1.00 1.62 C ATOM 380 OE1 GLN A 37 6.086 3.557 7.208 1.00 2.24 O ATOM 381 NE2 GLN A 37 7.523 4.202 8.796 1.00 2.28 N ATOM 0 H GLN A 37 10.486 2.881 4.799 1.00 0.00 H new ATOM 0 HA GLN A 37 10.639 5.501 6.065 1.00 0.00 H new ATOM 0 HB2 GLN A 37 9.797 2.771 7.100 1.00 0.04 H new ATOM 0 HB3 GLN A 37 9.769 4.240 8.055 1.00 0.04 H new ATOM 0 HG2 GLN A 37 8.261 5.211 6.180 1.00 1.15 H new ATOM 0 HG3 GLN A 37 8.091 3.555 5.632 1.00 1.15 H new ATOM 0 HE21 GLN A 37 8.464 4.519 9.030 1.00 2.28 H new ATOM 0 HE22 GLN A 37 6.826 4.085 9.532 1.00 2.28 H new ATOM 390 N ASN A 38 13.034 3.420 6.301 1.00 0.00 N ATOM 391 CA ASN A 38 14.366 3.137 6.872 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 15.327 5.095 5.902 1.00 0.00 O ATOM 394 CB ASN A 38 15.107 2.034 6.123 1.00 0.03 C ATOM 395 CG ASN A 38 16.458 1.757 6.766 1.00 0.88 C ATOM 396 OD1 ASN A 38 17.474 1.542 5.959 1.00 1.66 O flip ATOM 397 ND2 ASN A 38 16.593 1.783 7.986 1.00 1.27 N flip ATOM 0 H ASN A 38 12.848 2.938 5.422 1.00 0.00 H new ATOM 0 HA ASN A 38 14.175 2.801 7.891 1.00 0.00 H new ATOM 0 HB2 ASN A 38 14.507 1.124 6.120 1.00 0.03 H new ATOM 0 HB3 ASN A 38 15.248 2.326 5.082 1.00 0.03 H new ATOM 0 HD21 ASN A 38 15.785 1.952 8.585 1.00 1.27 H new ATOM 0 HD22 ASN A 38 17.513 1.635 8.401 1.00 1.27 H new ATOM 404 N SER A 39 15.892 4.619 8.029 1.00 0.00 N ATOM 405 CA SER A 39 16.762 5.790 8.204 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 7.073 6.660 1.00 0.00 O ATOM 408 CB SER A 39 17.393 5.716 9.592 1.00 0.02 C ATOM 409 OG SER A 39 17.950 4.429 9.824 1.00 1.29 O ATOM 0 H SER A 39 15.834 4.018 8.851 1.00 0.00 H new ATOM 0 HA SER A 39 16.115 6.658 8.075 1.00 0.00 H new ATOM 0 HB2 SER A 39 18.169 6.476 9.685 1.00 0.02 H new ATOM 0 HB3 SER A 39 16.641 5.934 10.351 1.00 0.02 H new ATOM 0 HG SER A 39 18.351 4.402 10.718 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 19.645 4.924 5.883 1.00 0.00 C ATOM 417 C ARG A 40 19.072 5.182 4.492 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 20.405 3.603 5.919 1.00 0.04 C ATOM 420 CG ARG A 40 21.815 3.681 5.373 1.00 0.70 C ATOM 421 CD ARG A 40 22.686 4.620 6.187 1.00 1.41 C ATOM 422 NE ARG A 40 24.099 4.437 5.874 1.00 2.12 N ATOM 423 CZ ARG A 40 25.013 5.401 5.910 1.00 3.08 C ATOM 424 NH1 ARG A 40 24.667 6.648 6.199 1.00 3.56 N1+ ATOM 425 NH2 ARG A 40 26.281 5.114 5.644 1.00 3.96 N ATOM 0 H ARG A 40 18.414 3.967 7.290 1.00 0.00 H new ATOM 0 HA ARG A 40 20.333 5.735 6.122 1.00 0.00 H new ATOM 0 HB2 ARG A 40 20.446 3.249 6.949 1.00 0.04 H new ATOM 0 HB3 ARG A 40 19.847 2.861 5.348 1.00 0.04 H new ATOM 0 HG2 ARG A 40 22.259 2.685 5.370 1.00 0.70 H new ATOM 0 HG3 ARG A 40 21.785 4.020 4.337 1.00 0.70 H new ATOM 0 HD2 ARG A 40 22.398 5.652 5.987 1.00 1.41 H new ATOM 0 HD3 ARG A 40 22.521 4.443 7.250 1.00 1.41 H new ATOM 0 HE ARG A 40 24.408 3.502 5.608 1.00 2.12 H new ATOM 0 HH11 ARG A 40 23.692 6.874 6.396 1.00 3.56 H new ATOM 0 HH12 ARG A 40 25.376 7.381 6.224 1.00 3.56 H new ATOM 0 HH21 ARG A 40 26.550 4.157 5.413 1.00 3.96 H new ATOM 0 HH22 ARG A 40 26.987 5.850 5.670 1.00 3.96 H new ATOM 439 N VAL A 41 17.960 4.517 4.183 1.00 0.00 N ATOM 440 CA VAL A 41 17.307 4.666 2.889 1.00 0.00 C ATOM 441 C VAL A 41 16.862 6.104 2.635 1.00 0.00 C ATOM 442 O VAL A 41 17.041 6.627 1.534 1.00 0.00 O ATOM 443 CB VAL A 41 16.093 3.713 2.756 1.00 0.03 C ATOM 444 CG1 VAL A 41 15.340 3.963 1.457 1.00 0.06 C ATOM 445 CG2 VAL A 41 16.547 2.262 2.827 1.00 0.10 C ATOM 0 H VAL A 41 17.493 3.868 4.816 1.00 0.00 H new ATOM 0 HA VAL A 41 18.049 4.400 2.136 1.00 0.00 H new ATOM 0 HB VAL A 41 15.416 3.913 3.587 1.00 0.03 H new ATOM 0 HG11 VAL A 41 14.493 3.280 1.390 1.00 0.06 H new ATOM 0 HG12 VAL A 41 14.979 4.991 1.438 1.00 0.06 H new ATOM 0 HG13 VAL A 41 16.008 3.797 0.612 1.00 0.06 H new ATOM 0 HG21 VAL A 41 15.682 1.605 2.732 1.00 0.10 H new ATOM 0 HG22 VAL A 41 17.247 2.060 2.016 1.00 0.10 H new ATOM 0 HG23 VAL A 41 17.037 2.081 3.784 1.00 0.10 H new ATOM 455 N ARG A 42 16.288 6.740 3.655 1.00 0.00 N ATOM 456 CA ARG A 42 15.811 8.124 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 10.265 2.848 1.00 0.00 O ATOM 459 CB ARG A 42 15.106 8.491 4.848 1.00 0.05 C ATOM 460 CG ARG A 42 14.197 9.701 4.754 1.00 1.16 C ATOM 461 CD ARG A 42 13.514 9.958 6.081 1.00 1.46 C ATOM 462 NE ARG A 42 12.430 10.925 5.969 1.00 2.00 N ATOM 463 CZ ARG A 42 11.329 10.886 6.715 1.00 2.62 C ATOM 464 NH1 ARG A 42 11.186 9.940 7.640 1.00 2.86 N1+ ATOM 465 NH2 ARG A 42 10.374 11.791 6.540 1.00 3.47 N ATOM 0 H ARG A 42 16.140 6.320 4.573 1.00 0.00 H new ATOM 0 HA ARG A 42 15.133 8.170 2.691 1.00 0.00 H new ATOM 0 HB2 ARG A 42 14.518 7.636 5.181 1.00 0.05 H new ATOM 0 HB3 ARG A 42 15.860 8.677 5.613 1.00 0.05 H new ATOM 0 HG2 ARG A 42 14.777 10.576 4.462 1.00 1.16 H new ATOM 0 HG3 ARG A 42 13.448 9.541 3.978 1.00 1.16 H new ATOM 0 HD2 ARG A 42 13.121 9.020 6.472 1.00 1.46 H new ATOM 0 HD3 ARG A 42 14.248 10.321 6.800 1.00 1.46 H new ATOM 0 HE ARG A 42 12.520 11.673 5.281 1.00 2.00 H new ATOM 0 HH11 ARG A 42 11.920 9.245 7.777 1.00 2.86 H new ATOM 0 HH12 ARG A 42 10.342 9.910 8.212 1.00 2.86 H new ATOM 0 HH21 ARG A 42 10.484 12.518 5.833 1.00 3.47 H new ATOM 0 HH22 ARG A 42 9.531 11.760 7.113 1.00 3.47 H new ATOM 479 N GLN A 43 18.162 8.723 3.450 1.00 0.00 N ATOM 480 CA GLN A 43 19.301 9.597 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 20.324 10.618 1.280 1.00 0.00 O ATOM 483 CB GLN A 43 20.512 9.115 4.003 1.00 0.03 C ATOM 484 CG GLN A 43 20.244 9.023 5.498 1.00 1.21 C ATOM 485 CD GLN A 43 21.392 8.400 6.267 1.00 1.79 C ATOM 486 OE1 GLN A 43 22.147 7.589 5.732 1.00 2.41 O ATOM 487 NE2 GLN A 43 21.518 8.759 7.535 1.00 2.48 N ATOM 0 H GLN A 43 18.410 7.791 3.782 1.00 0.00 H new ATOM 0 HA GLN A 43 19.023 10.599 3.528 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.817 8.136 3.634 1.00 0.03 H new ATOM 0 HB3 GLN A 43 21.347 9.794 3.831 1.00 0.03 H new ATOM 0 HG2 GLN A 43 20.051 10.022 5.889 1.00 1.21 H new ATOM 0 HG3 GLN A 43 19.341 8.436 5.664 1.00 1.21 H new ATOM 0 HE21 GLN A 43 20.871 9.435 7.940 1.00 2.48 H new ATOM 0 HE22 GLN A 43 22.262 8.360 8.107 1.00 2.48 H new ATOM 496 N SER A 44 19.194 8.698 0.950 1.00 0.00 N ATOM 497 CA SER A 44 19.471 8.665 -0.476 1.00 0.00 C ATOM 498 C SER A 44 18.526 9.547 -1.272 1.00 0.00 C ATOM 499 O SER A 44 17.391 9.779 -0.844 1.00 0.00 O ATOM 500 CB SER A 44 19.430 7.230 -0.967 1.00 0.04 C ATOM 501 OG SER A 44 20.355 6.439 -0.239 1.00 0.95 O ATOM 0 H SER A 44 18.632 7.918 1.292 1.00 0.00 H new ATOM 0 HA SER A 44 20.470 9.072 -0.635 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.424 6.826 -0.851 1.00 0.04 H new ATOM 0 HB3 SER A 44 19.667 7.194 -2.030 1.00 0.04 H new ATOM 0 HG SER A 44 20.320 5.514 -0.562 1.00 0.95 H new ATOM 507 N PRO A 45 18.975 10.057 -2.440 1.00 0.00 N ATOM 508 CA PRO A 45 18.121 10.903 -3.262 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 18.972 11.184 -4.505 1.00 0.00 C ATOM 512 CG PRO A 45 20.378 10.931 -4.078 1.00 0.02 C ATOM 513 CD PRO A 45 20.310 9.861 -3.026 1.00 0.01 C ATOM 0 HA PRO A 45 17.808 11.813 -2.750 1.00 0.00 H new ATOM 0 HB2 PRO A 45 18.688 10.534 -5.332 1.00 0.00 H new ATOM 0 HB3 PRO A 45 18.843 12.211 -4.848 1.00 0.00 H new ATOM 0 HG2 PRO A 45 20.989 10.610 -4.921 1.00 0.02 H new ATOM 0 HG3 PRO A 45 20.834 11.838 -3.682 1.00 0.02 H new ATOM 0 HD2 PRO A 45 20.420 8.865 -3.456 1.00 0.01 H new ATOM 0 HD3 PRO A 45 21.098 9.976 -2.282 1.00 0.01 H new ATOM 521 N LEU A 46 15.749 10.913 -3.786 1.00 0.00 N ATOM 522 CA LEU A 46 14.465 10.343 -4.151 1.00 0.00 C ATOM 523 C LEU A 46 14.557 9.406 -5.367 1.00 0.00 C ATOM 524 O LEU A 46 14.077 8.270 -5.306 1.00 0.00 O ATOM 525 CB LEU A 46 13.460 11.464 -4.424 1.00 0.03 C ATOM 526 CG LEU A 46 12.016 11.014 -4.645 1.00 1.24 C ATOM 527 CD1 LEU A 46 11.492 10.275 -3.424 1.00 2.00 C ATOM 528 CD2 LEU A 46 11.135 12.212 -4.961 1.00 1.95 C ATOM 0 H LEU A 46 15.736 11.924 -3.652 1.00 0.00 H new ATOM 0 HA LEU A 46 14.128 9.738 -3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 46 13.481 12.159 -3.585 1.00 0.03 H new ATOM 0 HB3 LEU A 46 13.789 12.017 -5.304 1.00 0.03 H new ATOM 0 HG LEU A 46 11.992 10.330 -5.493 1.00 1.24 H new ATOM 0 HD11 LEU A 46 10.463 9.963 -3.601 1.00 2.00 H new ATOM 0 HD12 LEU A 46 12.110 9.397 -3.237 1.00 2.00 H new ATOM 0 HD13 LEU A 46 11.527 10.934 -2.557 1.00 2.00 H new ATOM 0 HD21 LEU A 46 10.109 11.878 -5.116 1.00 1.95 H new ATOM 0 HD22 LEU A 46 11.166 12.916 -4.129 1.00 1.95 H new ATOM 0 HD23 LEU A 46 11.498 12.702 -5.864 1.00 1.95 H new ATOM 540 N ALA A 47 15.168 9.880 -6.456 1.00 0.00 N ATOM 541 CA ALA A 47 15.315 9.084 -7.684 1.00 0.00 C ATOM 542 C ALA A 47 15.965 7.734 -7.429 1.00 0.00 C ATOM 543 O ALA A 47 15.614 6.732 -8.062 1.00 0.00 O ATOM 544 CB ALA A 47 16.114 9.864 -8.715 1.00 0.01 C ATOM 0 H ALA A 47 15.572 10.815 -6.515 1.00 0.00 H new ATOM 0 HA ALA A 47 14.313 8.889 -8.065 1.00 0.00 H new ATOM 0 HB1 ALA A 47 16.218 9.268 -9.621 1.00 0.01 H new ATOM 0 HB2 ALA A 47 15.596 10.794 -8.950 1.00 0.01 H new ATOM 0 HB3 ALA A 47 17.102 10.091 -8.314 1.00 0.01 H new ATOM 550 N THR A 48 16.916 7.731 -6.493 1.00 0.00 N ATOM 551 CA THR A 48 17.672 6.528 -6.091 1.00 0.00 C ATOM 552 C THR A 48 16.740 5.527 -5.403 1.00 0.00 C ATOM 553 O THR A 48 16.797 4.331 -5.685 1.00 0.00 O ATOM 554 CB THR A 48 18.850 6.898 -5.172 1.00 0.02 C ATOM 555 OG1 THR A 48 19.715 7.810 -5.863 1.00 0.11 O ATOM 556 CG2 THR A 48 19.637 5.665 -4.759 1.00 0.13 C ATOM 0 H THR A 48 17.191 8.570 -5.983 1.00 0.00 H new ATOM 0 HA THR A 48 18.083 6.064 -6.987 1.00 0.00 H new ATOM 0 HB THR A 48 18.453 7.363 -4.270 1.00 0.02 H new ATOM 0 HG1 THR A 48 20.599 7.806 -5.441 1.00 0.11 H new ATOM 0 HG21 THR A 48 20.462 5.960 -4.111 1.00 0.13 H new ATOM 0 HG22 THR A 48 18.982 4.978 -4.223 1.00 0.13 H new ATOM 0 HG23 THR A 48 20.032 5.171 -5.647 1.00 0.13 H new ATOM 564 N ARG A 49 15.884 6.030 -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 13.904 4.581 -4.773 1.00 0.00 C ATOM 567 O ARG A 49 13.604 3.387 -4.702 1.00 0.00 O ATOM 568 CB ARG A 49 14.205 6.005 -2.692 1.00 0.04 C ATOM 569 CG ARG A 49 15.095 6.288 -1.497 1.00 0.59 C ATOM 570 CD ARG A 49 15.094 7.755 -1.120 1.00 0.63 C ATOM 571 NE ARG A 49 13.865 8.170 -0.447 1.00 1.10 N ATOM 572 CZ ARG A 49 13.774 9.284 0.273 1.00 1.25 C ATOM 573 NH1 ARG A 49 14.821 10.090 0.375 1.00 1.08 N1+ ATOM 574 NH2 ARG A 49 12.641 9.597 0.886 1.00 2.30 N ATOM 0 H ARG A 49 15.839 7.020 -4.265 1.00 0.00 H new ATOM 0 HA ARG A 49 15.455 4.385 -3.281 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.861 6.948 -3.116 1.00 0.04 H new ATOM 0 HB3 ARG A 49 13.320 5.462 -2.361 1.00 0.04 H new ATOM 0 HG2 ARG A 49 14.758 5.695 -0.646 1.00 0.59 H new ATOM 0 HG3 ARG A 49 16.114 5.973 -1.722 1.00 0.59 H new ATOM 0 HD2 ARG A 49 15.945 7.958 -0.469 1.00 0.63 H new ATOM 0 HD3 ARG A 49 15.230 8.356 -2.019 1.00 0.63 H new ATOM 0 HE ARG A 49 13.039 7.578 -0.534 1.00 1.10 H new ATOM 0 HH11 ARG A 49 15.694 9.855 -0.098 1.00 1.08 H new ATOM 0 HH12 ARG A 49 14.754 10.945 0.927 1.00 1.08 H new ATOM 0 HH21 ARG A 49 11.832 8.981 0.807 1.00 2.30 H new ATOM 0 HH22 ARG A 49 12.579 10.453 1.437 1.00 2.30 H new ATOM 588 N ARG A 50 13.384 5.392 -5.694 1.00 0.00 N ATOM 589 CA ARG A 50 12.424 4.896 -6.678 1.00 0.00 C ATOM 590 C ARG A 50 13.081 3.841 -7.585 1.00 0.00 C ATOM 591 O ARG A 50 12.506 2.779 -7.823 1.00 0.00 O ATOM 592 CB ARG A 50 11.833 6.042 -7.496 1.00 0.06 C ATOM 593 CG ARG A 50 10.591 5.629 -8.263 1.00 1.20 C ATOM 594 CD ARG A 50 9.737 6.821 -8.654 1.00 1.36 C ATOM 595 NE ARG A 50 8.451 6.396 -9.203 1.00 1.99 N ATOM 596 CZ ARG A 50 7.293 7.017 -8.970 1.00 2.57 C ATOM 597 NH1 ARG A 50 7.259 8.121 -8.229 1.00 2.76 N1+ ATOM 598 NH2 ARG A 50 6.171 6.531 -9.485 1.00 3.51 N ATOM 0 H ARG A 50 13.608 6.383 -5.779 1.00 0.00 H new ATOM 0 HA ARG A 50 11.602 4.419 -6.145 1.00 0.00 H new ATOM 0 HB2 ARG A 50 11.587 6.870 -6.831 1.00 0.06 H new ATOM 0 HB3 ARG A 50 12.583 6.409 -8.196 1.00 0.06 H new ATOM 0 HG2 ARG A 50 10.884 5.084 -9.160 1.00 1.20 H new ATOM 0 HG3 ARG A 50 10.000 4.945 -7.654 1.00 1.20 H new ATOM 0 HD2 ARG A 50 9.571 7.454 -7.782 1.00 1.36 H new ATOM 0 HD3 ARG A 50 10.267 7.425 -9.390 1.00 1.36 H new ATOM 0 HE ARG A 50 8.438 5.571 -9.803 1.00 1.99 H new ATOM 0 HH11 ARG A 50 8.121 8.498 -7.835 1.00 2.76 H new ATOM 0 HH12 ARG A 50 6.371 8.591 -8.055 1.00 2.76 H new ATOM 0 HH21 ARG A 50 6.196 5.686 -10.056 1.00 3.51 H new ATOM 0 HH22 ARG A 50 5.283 7.002 -9.310 1.00 3.51 H new ATOM 612 N ALA A 51 14.283 4.149 -8.080 1.00 0.00 N ATOM 613 CA ALA A 51 15.020 3.234 -8.959 1.00 0.00 C ATOM 614 C ALA A 51 15.344 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 16.298 3.894 -9.450 1.00 0.01 C ATOM 0 H ALA A 51 14.768 5.026 -7.887 1.00 0.00 H new ATOM 0 HA ALA A 51 14.383 3.006 -9.813 1.00 0.00 H new ATOM 0 HB1 ALA A 51 16.836 3.205 -10.101 1.00 0.01 H new ATOM 0 HB2 ALA A 51 16.050 4.799 -10.005 1.00 0.01 H new ATOM 0 HB3 ALA A 51 16.925 4.152 -8.597 1.00 0.01 H new ATOM 622 N PHE A 52 15.673 2.000 -6.953 1.00 0.00 N ATOM 623 CA PHE A 52 15.993 0.787 -6.199 1.00 0.00 C ATOM 624 C PHE A 52 14.748 -0.112 -6.201 1.00 0.00 C ATOM 625 O PHE A 52 14.844 -1.312 -6.465 1.00 0.00 O ATOM 626 CB PHE A 52 16.470 1.012 -4.772 1.00 0.05 C ATOM 627 CG PHE A 52 17.206 -0.206 -4.292 1.00 0.37 C ATOM 628 CD1 PHE A 52 18.552 -0.360 -4.586 1.00 0.60 C ATOM 629 CD2 PHE A 52 16.554 -1.224 -3.608 1.00 0.62 C ATOM 630 CE1 PHE A 52 19.233 -1.497 -4.207 1.00 0.89 C ATOM 631 CE2 PHE A 52 17.236 -2.357 -3.223 1.00 0.89 C ATOM 632 CZ PHE A 52 18.576 -2.496 -3.525 1.00 0.99 C ATOM 0 H PHE A 52 15.723 2.867 -6.418 1.00 0.00 H new ATOM 0 HA PHE A 52 16.843 0.323 -6.699 1.00 0.00 H new ATOM 0 HB2 PHE A 52 17.122 1.885 -4.728 1.00 0.05 H new ATOM 0 HB3 PHE A 52 15.620 1.216 -4.121 1.00 0.05 H new ATOM 0 HD1 PHE A 52 19.074 0.421 -5.119 1.00 0.60 H new ATOM 0 HD2 PHE A 52 15.504 -1.126 -3.376 1.00 0.62 H new ATOM 0 HE1 PHE A 52 20.281 -1.604 -4.445 1.00 0.89 H new ATOM 0 HE2 PHE A 52 16.721 -3.138 -2.684 1.00 0.89 H new ATOM 0 HZ PHE A 52 19.108 -3.387 -3.227 1.00 0.99 H new ATOM 642 N LEU A 53 13.584 0.474 -5.915 1.00 0.00 N ATOM 643 CA LEU A 53 12.320 -0.273 -5.893 1.00 0.00 C ATOM 644 C LEU A 53 11.989 -0.851 -7.289 1.00 0.00 C ATOM 645 O LEU A 53 11.458 -1.963 -7.395 1.00 0.00 O ATOM 646 CB LEU A 53 11.171 0.626 -5.438 1.00 0.02 C ATOM 647 CG LEU A 53 11.275 1.161 -4.012 1.00 0.55 C ATOM 648 CD1 LEU A 53 10.100 2.075 -3.714 1.00 1.25 C ATOM 649 CD2 LEU A 53 11.329 0.015 -3.013 1.00 1.14 C ATOM 0 H LEU A 53 13.488 1.465 -5.695 1.00 0.00 H new ATOM 0 HA LEU A 53 12.439 -1.096 -5.188 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.105 1.473 -6.121 1.00 0.02 H new ATOM 0 HB3 LEU A 53 10.239 0.068 -5.530 1.00 0.02 H new ATOM 0 HG LEU A 53 12.197 1.735 -3.919 1.00 0.55 H new ATOM 0 HD11 LEU A 53 10.182 2.452 -2.695 1.00 1.25 H new ATOM 0 HD12 LEU A 53 10.104 2.912 -4.412 1.00 1.25 H new ATOM 0 HD13 LEU A 53 9.169 1.518 -3.821 1.00 1.25 H new ATOM 0 HD21 LEU A 53 11.403 0.417 -2.002 1.00 1.14 H new ATOM 0 HD22 LEU A 53 10.424 -0.586 -3.099 1.00 1.14 H new ATOM 0 HD23 LEU A 53 12.199 -0.608 -3.221 1.00 1.14 H new ATOM 661 N LYS A 54 12.304 -0.099 -8.347 1.00 0.00 N ATOM 662 CA LYS A 54 12.044 -0.556 -9.707 1.00 0.00 C ATOM 663 C LYS A 54 12.908 -1.804 -10.006 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 12.430 0.505 -10.745 1.00 0.04 C ATOM 666 CG LYS A 54 11.789 1.868 -10.579 1.00 1.04 C ATOM 667 CD LYS A 54 12.345 2.827 -11.619 1.00 1.51 C ATOM 668 CE LYS A 54 11.885 4.256 -11.398 1.00 1.91 C ATOM 669 NZ LYS A 54 12.477 5.177 -12.404 1.00 2.46 N1+ ATOM 0 H LYS A 54 12.737 0.823 -8.285 1.00 0.00 H new ATOM 0 HA LYS A 54 10.977 -0.770 -9.775 1.00 0.00 H new ATOM 0 HB2 LYS A 54 13.512 0.630 -10.721 1.00 0.04 H new ATOM 0 HB3 LYS A 54 12.175 0.125 -11.734 1.00 0.04 H new ATOM 0 HG2 LYS A 54 10.707 1.787 -10.687 1.00 1.04 H new ATOM 0 HG3 LYS A 54 11.982 2.251 -9.577 1.00 1.04 H new ATOM 0 HD2 LYS A 54 13.434 2.792 -11.595 1.00 1.51 H new ATOM 0 HD3 LYS A 54 12.037 2.499 -12.612 1.00 1.51 H new ATOM 0 HE2 LYS A 54 10.797 4.303 -11.455 1.00 1.91 H new ATOM 0 HE3 LYS A 54 12.166 4.580 -10.396 1.00 1.91 H new ATOM 0 HZ1 LYS A 54 12.144 6.146 -12.226 1.00 2.46 H new ATOM 0 HZ2 LYS A 54 13.514 5.149 -12.332 1.00 2.46 H new ATOM 0 HZ3 LYS A 54 12.188 4.881 -13.358 1.00 2.46 H new ATOM 683 N LYS A 55 14.183 -1.789 -9.602 1.00 0.00 N ATOM 684 CA LYS A 55 15.078 -2.938 -9.846 1.00 0.00 C ATOM 685 C LYS A 55 14.634 -4.162 -9.049 1.00 0.00 C ATOM 686 O LYS A 55 14.998 -5.291 -9.375 1.00 0.00 O ATOM 687 CB LYS A 55 16.527 -2.586 -9.491 1.00 0.04 C ATOM 688 CG LYS A 55 17.331 -2.015 -10.651 1.00 1.16 C ATOM 689 CD LYS A 55 16.772 -0.690 -11.143 1.00 1.85 C ATOM 690 CE LYS A 55 17.532 -0.180 -12.356 1.00 2.58 C ATOM 691 NZ LYS A 55 18.969 0.055 -12.062 1.00 3.20 N1+ ATOM 0 H LYS A 55 14.619 -1.008 -9.111 1.00 0.00 H new ATOM 0 HA LYS A 55 15.022 -3.176 -10.908 1.00 0.00 H new ATOM 0 HB2 LYS A 55 16.524 -1.864 -8.675 1.00 0.04 H new ATOM 0 HB3 LYS A 55 17.027 -3.482 -9.123 1.00 0.04 H new ATOM 0 HG2 LYS A 55 18.366 -1.877 -10.339 1.00 1.16 H new ATOM 0 HG3 LYS A 55 17.338 -2.731 -11.473 1.00 1.16 H new ATOM 0 HD2 LYS A 55 15.719 -0.810 -11.397 1.00 1.85 H new ATOM 0 HD3 LYS A 55 16.825 0.048 -10.343 1.00 1.85 H new ATOM 0 HE2 LYS A 55 17.443 -0.902 -13.168 1.00 2.58 H new ATOM 0 HE3 LYS A 55 17.078 0.748 -12.703 1.00 2.58 H new ATOM 0 HZ1 LYS A 55 19.413 0.543 -12.866 1.00 3.20 H new ATOM 0 HZ2 LYS A 55 19.057 0.643 -11.209 1.00 3.20 H new ATOM 0 HZ3 LYS A 55 19.445 -0.856 -11.905 1.00 3.20 H new ATOM 705 N LYS A 56 13.843 -3.917 -8.005 1.00 0.00 N ATOM 706 CA LYS A 56 13.306 -4.971 -7.144 1.00 0.00 C ATOM 707 C LYS A 56 12.034 -5.573 -7.797 1.00 0.00 C ATOM 708 O LYS A 56 11.497 -6.573 -7.307 1.00 0.00 O ATOM 709 CB LYS A 56 13.000 -4.464 -5.740 1.00 0.05 C ATOM 710 CG LYS A 56 13.993 -4.973 -4.712 1.00 0.97 C ATOM 711 CD LYS A 56 14.130 -6.492 -4.781 1.00 1.62 C ATOM 712 CE LYS A 56 12.868 -7.205 -4.313 1.00 2.03 C ATOM 713 NZ LYS A 56 12.703 -7.133 -2.838 1.00 2.62 N1+ ATOM 0 H LYS A 56 13.555 -2.978 -7.731 1.00 0.00 H new ATOM 0 HA LYS A 56 14.067 -5.745 -7.042 1.00 0.00 H new ATOM 0 HB2 LYS A 56 13.008 -3.374 -5.740 1.00 0.05 H new ATOM 0 HB3 LYS A 56 11.995 -4.775 -5.455 1.00 0.05 H new ATOM 0 HG2 LYS A 56 14.965 -4.510 -4.881 1.00 0.97 H new ATOM 0 HG3 LYS A 56 13.669 -4.679 -3.713 1.00 0.97 H new ATOM 0 HD2 LYS A 56 14.354 -6.789 -5.806 1.00 1.62 H new ATOM 0 HD3 LYS A 56 14.973 -6.807 -4.166 1.00 1.62 H new ATOM 0 HE2 LYS A 56 11.999 -6.759 -4.797 1.00 2.03 H new ATOM 0 HE3 LYS A 56 12.905 -8.249 -4.623 1.00 2.03 H new ATOM 0 HZ1 LYS A 56 11.870 -7.687 -2.554 1.00 2.62 H new ATOM 0 HZ2 LYS A 56 13.550 -7.519 -2.375 1.00 2.62 H new ATOM 0 HZ3 LYS A 56 12.573 -6.142 -2.551 1.00 2.62 H new ATOM 727 N GLY A 57 11.571 -4.955 -8.882 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 -4.713 -9.350 1.00 0.00 C ATOM 730 O GLY A 57 8.049 -5.153 -9.863 1.00 0.00 O ATOM 0 H GLY A 57 11.995 -4.125 -9.296 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.596 -5.433 -10.642 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.239 -6.484 -9.286 1.00 0.00 H new ATOM 734 N LEU A 58 9.090 -3.614 -8.602 1.00 0.00 N ATOM 735 CA LEU A 58 7.858 -2.874 -8.376 1.00 0.00 C ATOM 736 C LEU A 58 7.637 -1.920 -9.577 1.00 0.00 C ATOM 737 O LEU A 58 8.592 -1.470 -10.213 1.00 0.00 O ATOM 738 CB LEU A 58 7.911 -2.070 -7.069 1.00 0.02 C ATOM 739 CG LEU A 58 7.857 -2.892 -5.775 1.00 0.31 C ATOM 740 CD1 LEU A 58 9.179 -3.599 -5.512 1.00 1.28 C ATOM 741 CD2 LEU A 58 7.485 -1.999 -4.602 1.00 1.24 C ATOM 0 H LEU A 58 9.919 -3.225 -8.152 1.00 0.00 H new ATOM 0 HA LEU A 58 7.032 -3.579 -8.287 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.828 -1.481 -7.064 1.00 0.02 H new ATOM 0 HB3 LEU A 58 7.079 -1.366 -7.064 1.00 0.02 H new ATOM 0 HG LEU A 58 7.090 -3.658 -5.892 1.00 0.31 H new ATOM 0 HD11 LEU A 58 9.107 -4.173 -4.588 1.00 1.28 H new ATOM 0 HD12 LEU A 58 9.403 -4.271 -6.340 1.00 1.28 H new ATOM 0 HD13 LEU A 58 9.975 -2.860 -5.419 1.00 1.28 H new ATOM 0 HD21 LEU A 58 7.450 -2.593 -3.689 1.00 1.24 H new ATOM 0 HD22 LEU A 58 8.231 -1.211 -4.494 1.00 1.24 H new ATOM 0 HD23 LEU A 58 6.508 -1.551 -4.781 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 6.073 -0.728 -10.984 1.00 0.00 C ATOM 755 C THR A 59 5.926 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 4.794 -1.108 -11.758 1.00 0.03 C ATOM 758 OG1 THR A 59 3.635 -0.868 -10.960 1.00 1.09 O ATOM 759 CG2 THR A 59 4.833 -2.568 -12.188 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 6.871 -0.782 -11.725 1.00 0.00 H new ATOM 0 HB THR A 59 4.745 -0.484 -12.650 1.00 0.03 H new ATOM 0 HG1 THR A 59 2.833 -1.113 -11.466 1.00 1.09 H new ATOM 0 HG21 THR A 59 3.920 -2.812 -12.732 1.00 1.12 H new ATOM 0 HG22 THR A 59 5.695 -2.734 -12.834 1.00 1.12 H new ATOM 0 HG23 THR A 59 4.911 -3.205 -11.307 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 -10.694 1.00 0.00 C ATOM 769 C ASP A 60 4.451 3.247 -9.917 1.00 0.00 C ATOM 770 O ASP A 60 4.388 3.977 -8.937 1.00 0.00 O ATOM 771 CB ASP A 60 5.862 4.122 -11.838 1.00 0.03 C ATOM 772 CG ASP A 60 4.595 4.240 -12.662 1.00 1.35 C ATOM 773 OD1 ASP A 60 4.437 3.459 -13.622 1.00 2.18 O1- ATOM 774 OD2 ASP A 60 3.742 5.090 -12.337 1.00 1.89 O ATOM 0 H ASP A 60 6.010 1.643 -12.203 1.00 0.00 H new ATOM 0 HA ASP A 60 6.605 3.296 -10.015 1.00 0.00 H new ATOM 0 HB2 ASP A 60 6.101 5.099 -11.417 1.00 0.03 H new ATOM 0 HB3 ASP A 60 6.686 3.848 -12.496 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 2.074 -8.285 1.00 0.00 C ATOM 782 O GLU A 61 1.664 2.669 -7.349 1.00 0.00 O ATOM 783 CB GLU A 61 1.078 1.750 -10.525 1.00 0.03 C ATOM 784 CG GLU A 61 -0.348 1.879 -10.011 1.00 1.28 C ATOM 785 CD GLU A 61 -1.363 1.203 -10.909 1.00 1.80 C ATOM 786 OE1 GLU A 61 -1.850 1.852 -11.860 1.00 2.34 O ATOM 787 OE2 GLU A 61 -1.685 0.022 -10.675 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 1.728 3.613 -9.724 1.00 0.00 H new ATOM 0 HB2 GLU A 61 1.107 2.053 -11.572 1.00 0.03 H new ATOM 0 HB3 GLU A 61 1.376 0.702 -10.488 1.00 0.03 H new ATOM 0 HG2 GLU A 61 -0.409 1.446 -9.012 1.00 1.28 H new ATOM 0 HG3 GLU A 61 -0.600 2.935 -9.917 1.00 1.28 H new ATOM 794 N GLU A 62 2.932 0.970 -8.115 1.00 0.00 N ATOM 795 CA GLU A 62 3.146 0.351 -6.796 1.00 0.00 C ATOM 796 C GLU A 62 4.059 1.211 -5.913 1.00 0.00 C ATOM 797 O GLU A 62 3.849 1.313 -4.703 1.00 0.00 O ATOM 798 CB GLU A 62 3.761 -1.049 -6.885 1.00 0.04 C ATOM 799 CG GLU A 62 2.776 -2.151 -7.219 1.00 0.47 C ATOM 800 CD GLU A 62 2.657 -2.369 -8.699 1.00 1.11 C ATOM 801 OE1 GLU A 62 3.587 -2.934 -9.299 1.00 1.65 O ATOM 802 OE2 GLU A 62 1.612 -2.001 -9.267 1.00 1.99 O1- ATOM 0 H GLU A 62 3.387 0.475 -8.882 1.00 0.00 H new ATOM 0 HA GLU A 62 2.152 0.273 -6.355 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.546 -1.039 -7.642 1.00 0.04 H new ATOM 0 HB3 GLU A 62 4.239 -1.283 -5.934 1.00 0.04 H new ATOM 0 HG2 GLU A 62 3.093 -3.078 -6.740 1.00 0.47 H new ATOM 0 HG3 GLU A 62 1.798 -1.899 -6.810 1.00 0.47 H new ATOM 809 N ILE A 63 5.067 1.826 -6.526 1.00 0.00 N ATOM 810 CA ILE A 63 6.010 2.688 -5.805 1.00 0.00 C ATOM 811 C ILE A 63 5.259 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 3.096 -6.715 1.00 0.02 C ATOM 814 CG1 ILE A 63 7.960 1.849 -7.159 1.00 0.04 C ATOM 815 CG2 ILE A 63 8.114 4.067 -6.001 1.00 0.06 C ATOM 816 CD1 ILE A 63 9.082 2.136 -8.132 1.00 0.07 C ATOM 0 H ILE A 63 5.255 1.745 -7.525 1.00 0.00 H new ATOM 0 HA ILE A 63 6.424 2.141 -4.958 1.00 0.00 H new ATOM 0 HB ILE A 63 6.790 3.599 -7.596 1.00 0.02 H new ATOM 0 HG12 ILE A 63 8.373 1.357 -6.279 1.00 0.04 H new ATOM 0 HG13 ILE A 63 7.264 1.148 -7.619 1.00 0.04 H new ATOM 0 HG21 ILE A 63 8.936 4.339 -6.663 1.00 0.06 H new ATOM 0 HG22 ILE A 63 7.558 4.963 -5.725 1.00 0.06 H new ATOM 0 HG23 ILE A 63 8.512 3.596 -5.102 1.00 0.06 H new ATOM 0 HD11 ILE A 63 9.580 1.204 -8.399 1.00 0.07 H new ATOM 0 HD12 ILE A 63 8.675 2.600 -9.030 1.00 0.07 H new ATOM 0 HD13 ILE A 63 9.801 2.812 -7.669 1.00 0.07 H new ATOM 828 N ASP A 64 4.399 4.506 -6.142 1.00 0.00 N ATOM 829 CA ASP A 64 3.611 5.693 -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 2.707 6.090 -3.588 1.00 0.00 O ATOM 832 CB ASP A 64 2.706 6.156 -6.922 1.00 0.02 C ATOM 833 CG ASP A 64 3.300 7.311 -7.704 1.00 0.76 C ATOM 834 OD1 ASP A 64 3.399 8.424 -7.146 1.00 1.32 O ATOM 835 OD2 ASP A 64 3.657 7.122 -8.884 1.00 1.09 O1- ATOM 0 H ASP A 64 4.228 4.168 -7.089 1.00 0.00 H new ATOM 0 HA ASP A 64 4.284 6.522 -5.558 1.00 0.00 H new ATOM 0 HB2 ASP A 64 2.525 5.320 -7.597 1.00 0.02 H new ATOM 0 HB3 ASP A 64 1.739 6.455 -6.518 1.00 0.02 H new ATOM 840 N MET A 65 2.125 4.148 -4.579 1.00 0.00 N ATOM 841 CA MET A 65 1.288 3.665 -3.459 1.00 0.00 C ATOM 842 C MET A 65 2.145 3.503 -2.178 1.00 0.00 C ATOM 843 O MET A 65 1.687 3.820 -1.075 1.00 0.00 O ATOM 844 CB MET A 65 0.638 2.326 -3.821 1.00 0.07 C ATOM 845 CG MET A 65 -0.282 1.770 -2.740 1.00 1.15 C ATOM 846 SD MET A 65 -1.809 2.716 -2.556 1.00 1.82 S ATOM 847 CE MET A 65 -2.598 2.381 -4.132 1.00 2.28 C ATOM 0 H MET A 65 2.167 3.508 -5.372 1.00 0.00 H new ATOM 0 HA MET A 65 0.505 4.400 -3.271 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.067 2.448 -4.742 1.00 0.07 H new ATOM 0 HB3 MET A 65 1.422 1.597 -4.026 1.00 0.07 H new ATOM 0 HG2 MET A 65 -0.529 0.735 -2.978 1.00 1.15 H new ATOM 0 HG3 MET A 65 0.249 1.760 -1.788 1.00 1.15 H new ATOM 0 HE1 MET A 65 -3.672 2.546 -4.044 1.00 2.28 H new ATOM 0 HE2 MET A 65 -2.190 3.047 -4.892 1.00 2.28 H new ATOM 0 HE3 MET A 65 -2.412 1.346 -4.419 1.00 2.28 H new ATOM 857 N ALA A 66 3.377 3.011 -2.331 1.00 0.00 N ATOM 858 CA ALA A 66 4.289 2.826 -1.192 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 4.391 0.649 1.00 0.00 O ATOM 861 CB ALA A 66 5.575 2.146 -1.634 1.00 0.00 C ATOM 0 H ALA A 66 3.769 2.733 -3.231 1.00 0.00 H new ATOM 0 HA ALA A 66 3.825 2.181 -0.446 1.00 0.00 H new ATOM 0 HB1 ALA A 66 6.234 2.020 -0.775 1.00 0.00 H new ATOM 0 HB2 ALA A 66 5.343 1.170 -2.060 1.00 0.00 H new ATOM 0 HB3 ALA A 66 6.072 2.760 -2.385 1.00 0.00 H new ATOM 867 N PHE A 67 4.921 5.201 -1.418 1.00 0.00 N ATOM 868 CA PHE A 67 5.206 6.548 -0.925 1.00 0.00 C ATOM 869 C PHE A 67 3.954 7.123 -0.242 1.00 0.00 C ATOM 870 O PHE A 67 4.049 7.754 0.808 1.00 0.00 O ATOM 871 CB PHE A 67 5.637 7.480 -2.059 1.00 0.02 C ATOM 872 CG PHE A 67 7.070 7.324 -2.481 1.00 0.69 C ATOM 873 CD1 PHE A 67 8.102 7.700 -1.639 1.00 0.79 C ATOM 874 CD2 PHE A 67 7.381 6.784 -3.716 1.00 1.48 C ATOM 875 CE1 PHE A 67 9.420 7.539 -2.025 1.00 1.35 C ATOM 876 CE2 PHE A 67 8.695 6.624 -4.107 1.00 2.10 C ATOM 877 CZ PHE A 67 9.723 7.068 -3.263 1.00 1.97 C ATOM 0 H PHE A 67 5.003 5.090 -2.429 1.00 0.00 H new ATOM 0 HA PHE A 67 6.026 6.478 -0.210 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.996 7.302 -2.922 1.00 0.02 H new ATOM 0 HB3 PHE A 67 5.473 8.511 -1.747 1.00 0.02 H new ATOM 0 HD1 PHE A 67 7.876 8.123 -0.671 1.00 0.79 H new ATOM 0 HD2 PHE A 67 6.586 6.484 -4.382 1.00 1.48 H new ATOM 0 HE1 PHE A 67 10.214 7.789 -1.337 1.00 1.35 H new ATOM 0 HE2 PHE A 67 8.929 6.161 -5.054 1.00 2.10 H new ATOM 0 HZ PHE A 67 10.750 7.036 -3.595 1.00 1.97 H new ATOM 887 N GLN A 68 2.788 6.894 -0.844 1.00 0.00 N ATOM 888 CA GLN A 68 1.539 7.393 -0.287 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 1.982 1.00 0.00 O ATOM 891 CB GLN A 68 0.360 7.006 -1.187 1.00 0.03 C ATOM 892 CG GLN A 68 0.354 7.684 -2.552 1.00 1.08 C ATOM 893 CD GLN A 68 -0.139 9.122 -2.518 1.00 1.66 C ATOM 894 OE1 GLN A 68 0.104 9.826 -1.425 1.00 2.38 O flip ATOM 895 NE2 GLN A 68 -0.729 9.602 -3.486 1.00 2.32 N flip ATOM 0 H GLN A 68 2.686 6.369 -1.712 1.00 0.00 H new ATOM 0 HA GLN A 68 1.636 8.477 -0.236 1.00 0.00 H new ATOM 0 HB2 GLN A 68 0.370 5.926 -1.333 1.00 0.03 H new ATOM 0 HB3 GLN A 68 -0.569 7.249 -0.671 1.00 0.03 H new ATOM 0 HG2 GLN A 68 1.364 7.665 -2.962 1.00 1.08 H new ATOM 0 HG3 GLN A 68 -0.276 7.109 -3.231 1.00 1.08 H new ATOM 0 HE21 GLN A 68 -0.900 9.031 -4.314 1.00 2.32 H new ATOM 0 HE22 GLN A 68 -1.047 10.571 -3.460 1.00 2.32 H new ATOM 904 N GLN A 69 1.623 5.620 1.369 1.00 0.00 N ATOM 905 CA GLN A 69 1.408 5.014 2.683 1.00 0.00 C ATOM 906 C GLN A 69 2.559 5.101 3.662 1.00 0.00 C ATOM 907 O GLN A 69 2.438 4.635 4.798 1.00 0.00 O ATOM 908 CB GLN A 69 1.024 3.542 2.461 1.00 0.03 C ATOM 909 CG GLN A 69 0.476 2.830 3.690 1.00 1.01 C ATOM 910 CD GLN A 69 0.134 1.379 3.416 1.00 1.49 C ATOM 911 OE1 GLN A 69 0.749 0.729 2.569 1.00 2.11 O ATOM 912 NE2 GLN A 69 -0.852 0.857 4.129 1.00 2.22 N ATOM 0 H GLN A 69 2.050 5.001 0.680 1.00 0.00 H new ATOM 0 HA GLN A 69 0.619 5.597 3.158 1.00 0.00 H new ATOM 0 HB2 GLN A 69 0.278 3.492 1.667 1.00 0.03 H new ATOM 0 HB3 GLN A 69 1.902 3.002 2.108 1.00 0.03 H new ATOM 0 HG2 GLN A 69 1.211 2.881 4.493 1.00 1.01 H new ATOM 0 HG3 GLN A 69 -0.416 3.350 4.040 1.00 1.01 H new ATOM 0 HE21 GLN A 69 -1.338 1.427 4.821 1.00 2.22 H new ATOM 0 HE22 GLN A 69 -1.126 -0.115 3.986 1.00 2.22 H new ATOM 921 N SER A 70 3.666 5.694 3.225 1.00 0.00 N ATOM 922 CA SER A 70 4.876 5.843 4.043 1.00 0.00 C ATOM 923 C SER A 70 4.817 6.857 5.154 1.00 0.00 C ATOM 924 O SER A 70 5.678 6.870 6.046 1.00 0.00 O ATOM 925 CB SER A 70 6.077 6.153 3.144 1.00 0.02 C ATOM 926 OG SER A 70 5.963 7.433 2.546 1.00 1.27 O ATOM 0 H SER A 70 3.754 6.089 2.289 1.00 0.00 H new ATOM 0 HA SER A 70 4.975 4.882 4.547 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.994 6.105 3.731 1.00 0.02 H new ATOM 0 HB3 SER A 70 6.156 5.393 2.367 1.00 0.02 H new ATOM 0 HG SER A 70 5.336 7.388 1.794 1.00 1.27 H new ATOM 932 N GLY A 71 3.781 7.682 5.129 1.00 0.04 N ATOM 933 CA GLY A 71 3.622 8.714 6.131 1.00 0.08 C ATOM 934 C GLY A 71 2.692 9.809 5.664 1.00 0.99 C ATOM 935 O GLY A 71 2.155 10.569 6.473 1.00 1.78 O ATOM 0 H GLY A 71 3.042 7.654 4.426 1.00 0.04 H new ATOM 0 HA2 GLY A 71 3.233 8.273 7.049 1.00 0.08 H new ATOM 0 HA3 GLY A 71 4.596 9.141 6.371 1.00 0.08 H new