USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=9 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= -0.357 K(o=-0.36,f=-1) USER MOD Single : A 38 ASN : amide:sc= -4.57! C(o=-4.6!,f=-15!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -1.31! K(o=-1.3!,f=0) 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+ -163:sc= 1.29 (180deg=1.17) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0374) USER MOD Single : A 59 THR OG1 : rot 87:sc= 1.24 USER MOD Single : A 65 MET CE :methyl 162:sc= -0.0839 (180deg=-0.508) USER MOD Single : A 68 GLN : amide:sc= -0.0425 X(o=-0.043,f=-0.14) USER MOD Single : A 69 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.19) USER MOD Single : A 70 SER OG : rot -74:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 171 N ARG A 25 0.596 -8.311 -4.011 1.00 0.54 N ATOM 172 CA ARG A 25 1.018 -6.956 -4.329 1.00 0.12 C ATOM 173 C ARG A 25 1.087 -6.113 -3.057 1.00 0.03 C ATOM 174 O ARG A 25 2.052 -5.386 -2.829 1.00 0.07 O ATOM 175 CB ARG A 25 0.032 -6.344 -5.329 1.00 0.57 C ATOM 176 CG ARG A 25 0.497 -5.052 -5.980 1.00 1.18 C ATOM 177 CD ARG A 25 -0.554 -4.534 -6.955 1.00 1.47 C ATOM 178 NE ARG A 25 -0.095 -3.374 -7.717 1.00 2.21 N ATOM 179 CZ ARG A 25 -0.845 -2.297 -7.963 1.00 2.75 C ATOM 180 NH1 ARG A 25 -2.080 -2.210 -7.477 1.00 2.84 N1+ ATOM 181 NH2 ARG A 25 -0.354 -1.303 -8.695 1.00 3.57 N ATOM 0 HA ARG A 25 2.012 -6.978 -4.775 1.00 0.12 H new ATOM 0 HB2 ARG A 25 -0.170 -7.075 -6.112 1.00 0.57 H new ATOM 0 HB3 ARG A 25 -0.912 -6.156 -4.817 1.00 0.57 H new ATOM 0 HG2 ARG A 25 0.691 -4.302 -5.214 1.00 1.18 H new ATOM 0 HG3 ARG A 25 1.437 -5.221 -6.506 1.00 1.18 H new ATOM 0 HD2 ARG A 25 -0.827 -5.332 -7.645 1.00 1.47 H new ATOM 0 HD3 ARG A 25 -1.455 -4.267 -6.403 1.00 1.47 H new ATOM 0 HE ARG A 25 0.857 -3.388 -8.083 1.00 2.21 H new ATOM 0 HH11 ARG A 25 -2.460 -2.969 -6.912 1.00 2.84 H new ATOM 0 HH12 ARG A 25 -2.647 -1.384 -7.669 1.00 2.84 H new ATOM 0 HH21 ARG A 25 0.594 -1.364 -9.067 1.00 3.57 H new ATOM 0 HH22 ARG A 25 -0.925 -0.479 -8.885 1.00 3.57 H new ATOM 195 N GLU A 26 0.062 -6.246 -2.223 1.00 0.00 N ATOM 196 CA GLU A 26 -0.043 -5.476 -0.958 1.00 0.00 C ATOM 197 C GLU A 26 1.117 -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 -1.383 -5.730 -0.262 1.00 0.04 C ATOM 200 CG GLU A 26 -2.575 -5.040 -0.918 1.00 1.19 C ATOM 201 CD GLU A 26 -2.816 -5.495 -2.343 1.00 1.92 C ATOM 202 OE1 GLU A 26 -2.711 -6.710 -2.603 1.00 2.56 O1- ATOM 203 OE2 GLU A 26 -3.100 -4.639 -3.207 1.00 2.45 O ATOM 0 H GLU A 26 -0.720 -6.880 -2.389 1.00 0.00 H new ATOM 0 HA GLU A 26 0.014 -4.422 -1.230 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.568 -6.804 -0.238 1.00 0.04 H new ATOM 0 HB3 GLU A 26 -1.310 -5.396 0.773 1.00 0.04 H new ATOM 0 HG2 GLU A 26 -3.469 -5.232 -0.326 1.00 1.19 H new ATOM 0 HG3 GLU A 26 -2.413 -3.962 -0.910 1.00 1.19 H new ATOM 210 N PRO A 27 1.441 -7.067 0.246 1.00 0.00 N ATOM 211 CA PRO A 27 2.560 -7.411 1.139 1.00 0.00 C ATOM 212 C PRO A 27 3.887 -6.842 0.560 1.00 0.00 C ATOM 213 O PRO A 27 4.758 -6.434 1.323 1.00 0.00 O ATOM 214 CB PRO A 27 2.576 -8.942 1.137 1.00 0.01 C ATOM 215 CG PRO A 27 1.209 -9.340 0.707 1.00 0.46 C ATOM 216 CD PRO A 27 0.740 -8.271 -0.236 1.00 0.02 C ATOM 0 HA PRO A 27 2.454 -7.001 2.143 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.333 -9.328 0.454 1.00 0.01 H new ATOM 0 HB3 PRO A 27 2.809 -9.336 2.126 1.00 0.01 H new ATOM 0 HG2 PRO A 27 1.223 -10.313 0.216 1.00 0.46 H new ATOM 0 HG3 PRO A 27 0.540 -9.424 1.564 1.00 0.46 H new ATOM 0 HD2 PRO A 27 1.000 -8.502 -1.269 1.00 0.02 H new ATOM 0 HD3 PRO A 27 -0.342 -8.149 -0.200 1.00 0.02 H new ATOM 224 N LEU A 28 4.025 -6.817 -0.772 1.00 0.00 N ATOM 225 CA LEU A 28 5.238 -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 6.283 -4.183 -0.819 1.00 0.00 O ATOM 228 CB LEU A 28 5.246 -6.593 -2.928 1.00 0.02 C ATOM 229 CG LEU A 28 5.426 -8.070 -3.286 1.00 0.88 C ATOM 230 CD1 LEU A 28 5.357 -8.265 -4.792 1.00 1.71 C ATOM 231 CD2 LEU A 28 6.747 -8.593 -2.741 1.00 1.57 C ATOM 0 H LEU A 28 3.317 -7.161 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 28 6.125 -6.745 -1.000 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.309 -6.243 -3.361 1.00 0.02 H new ATOM 0 HB3 LEU A 28 6.047 -6.022 -3.398 1.00 0.02 H new ATOM 0 HG LEU A 28 4.616 -8.637 -2.828 1.00 0.88 H new ATOM 0 HD11 LEU A 28 5.487 -9.321 -5.028 1.00 1.71 H new ATOM 0 HD12 LEU A 28 4.387 -7.928 -5.159 1.00 1.71 H new ATOM 0 HD13 LEU A 28 6.147 -7.686 -5.270 1.00 1.71 H new ATOM 0 HD21 LEU A 28 6.859 -9.645 -3.005 1.00 1.57 H new ATOM 0 HD22 LEU A 28 7.570 -8.022 -3.171 1.00 1.57 H new ATOM 0 HD23 LEU A 28 6.760 -8.488 -1.656 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 -2.632 -1.223 1.00 0.01 C ATOM 245 C ILE A 29 4.325 -2.367 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 2.591 -2.099 -1.571 1.00 0.06 C ATOM 248 CG1 ILE A 29 2.306 -2.294 -3.064 1.00 0.43 C ATOM 249 CG2 ILE A 29 2.461 -0.629 -1.188 1.00 0.43 C ATOM 250 CD1 ILE A 29 0.908 -1.885 -3.479 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 4.693 -2.110 -1.885 1.00 0.01 H new ATOM 0 HB ILE A 29 1.856 -2.665 -0.999 1.00 0.06 H new ATOM 0 HG12 ILE A 29 3.029 -1.717 -3.641 1.00 0.43 H new ATOM 0 HG13 ILE A 29 2.458 -3.343 -3.319 1.00 0.43 H new ATOM 0 HG21 ILE A 29 1.462 -0.274 -1.441 1.00 0.43 H new ATOM 0 HG22 ILE A 29 2.626 -0.516 -0.116 1.00 0.43 H new ATOM 0 HG23 ILE A 29 3.202 -0.044 -1.732 1.00 0.43 H new ATOM 0 HD11 ILE A 29 0.782 -2.052 -4.549 1.00 1.07 H new ATOM 0 HD12 ILE A 29 0.177 -2.479 -2.931 1.00 1.07 H new ATOM 0 HD13 ILE A 29 0.757 -0.829 -3.257 1.00 1.07 H new ATOM 262 N ALA A 30 3.785 -3.199 1.174 1.00 0.00 N ATOM 263 CA ALA A 30 4.037 -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 6.095 -2.371 3.679 1.00 0.00 O ATOM 266 CB ALA A 30 3.298 -4.123 3.405 1.00 0.01 C ATOM 0 H ALA A 30 3.173 -3.978 0.932 1.00 0.00 H new ATOM 0 HA ALA A 30 3.666 -2.082 2.949 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 -4.034 3.224 1.00 0.01 H new ATOM 0 HB3 ALA A 30 3.639 -5.109 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 7.702 -4.218 2.344 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 -2.449 2.461 1.00 0.00 O ATOM 276 CB THR A 31 8.204 -5.434 1.538 1.00 0.08 C ATOM 277 OG1 THR A 31 7.450 -6.607 1.886 1.00 0.99 O ATOM 278 CG2 THR A 31 9.678 -5.686 1.795 1.00 1.09 C ATOM 0 H THR A 31 5.821 -4.697 1.530 1.00 0.00 H new ATOM 0 HA THR A 31 7.934 -4.388 3.395 1.00 0.00 H new ATOM 0 HB THR A 31 8.066 -5.214 0.479 1.00 0.08 H new ATOM 0 HG1 THR A 31 6.527 -6.508 1.572 1.00 0.99 H new ATOM 0 HG21 THR A 31 10.006 -6.548 1.215 1.00 1.09 H new ATOM 0 HG22 THR A 31 10.254 -4.809 1.499 1.00 1.09 H new ATOM 0 HG23 THR A 31 9.834 -5.882 2.856 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 8.276 0.009 1.083 1.00 0.00 C ATOM 289 O ALA A 32 9.124 0.893 1.151 1.00 0.00 O ATOM 290 CB ALA A 32 7.814 -0.893 -1.224 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 -1.322 -0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.236 0.017 -1.650 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.991 -1.727 -1.903 1.00 0.00 H new ATOM 0 HB3 ALA A 32 6.741 -0.763 -1.081 1.00 0.00 H new ATOM 296 N VAL A 33 7.161 0.021 1.822 1.00 0.00 N ATOM 297 CA VAL A 33 6.890 1.094 2.782 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 8.516 2.082 4.286 1.00 0.00 O ATOM 300 CB VAL A 33 5.486 0.971 3.420 1.00 0.01 C ATOM 301 CG1 VAL A 33 5.275 2.052 4.469 1.00 0.03 C ATOM 302 CG2 VAL A 33 4.404 1.052 2.355 1.00 0.02 C ATOM 0 H VAL A 33 6.437 -0.696 1.774 1.00 0.00 H new ATOM 0 HA VAL A 33 6.915 2.046 2.252 1.00 0.00 H new ATOM 0 HB VAL A 33 5.420 -0.001 3.908 1.00 0.01 H new ATOM 0 HG11 VAL A 33 4.281 1.947 4.905 1.00 0.03 H new ATOM 0 HG12 VAL A 33 6.027 1.951 5.252 1.00 0.03 H new ATOM 0 HG13 VAL A 33 5.365 3.033 4.003 1.00 0.03 H new ATOM 0 HG21 VAL A 33 3.424 0.963 2.824 1.00 0.02 H new ATOM 0 HG22 VAL A 33 4.473 2.009 1.838 1.00 0.02 H new ATOM 0 HG23 VAL A 33 4.538 0.242 1.638 1.00 0.02 H new ATOM 312 N LYS A 34 8.300 -0.166 4.375 1.00 0.00 N ATOM 313 CA LYS A 34 9.318 -0.365 5.432 1.00 0.00 C ATOM 314 C LYS A 34 10.670 0.110 4.921 1.00 0.00 C ATOM 315 O LYS A 34 11.434 0.757 5.646 1.00 0.00 O ATOM 316 CB LYS A 34 9.380 -1.838 5.843 1.00 0.03 C ATOM 317 CG LYS A 34 10.376 -2.124 6.954 1.00 1.12 C ATOM 318 CD LYS A 34 10.298 -3.572 7.408 1.00 1.73 C ATOM 319 CE LYS A 34 11.302 -3.868 8.507 1.00 2.35 C ATOM 320 NZ LYS A 34 11.180 -5.261 9.008 1.00 3.06 N1+ ATOM 0 H LYS A 34 7.867 -1.031 4.051 1.00 0.00 H new ATOM 0 HA LYS A 34 9.045 0.217 6.313 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.389 -2.157 6.165 1.00 0.03 H new ATOM 0 HB3 LYS A 34 9.640 -2.438 4.971 1.00 0.03 H new ATOM 0 HG2 LYS A 34 11.385 -1.904 6.606 1.00 1.12 H new ATOM 0 HG3 LYS A 34 10.180 -1.465 7.800 1.00 1.12 H new ATOM 0 HD2 LYS A 34 9.291 -3.788 7.766 1.00 1.73 H new ATOM 0 HD3 LYS A 34 10.482 -4.230 6.559 1.00 1.73 H new ATOM 0 HE2 LYS A 34 12.312 -3.705 8.130 1.00 2.35 H new ATOM 0 HE3 LYS A 34 11.153 -3.171 9.332 1.00 2.35 H new ATOM 0 HZ1 LYS A 34 11.883 -5.423 9.757 1.00 3.06 H new ATOM 0 HZ2 LYS A 34 10.225 -5.410 9.391 1.00 3.06 H new ATOM 0 HZ3 LYS A 34 11.347 -5.927 8.227 1.00 3.06 H new ATOM 334 N PHE A 35 10.949 -0.222 3.662 1.00 0.00 N ATOM 335 CA PHE A 35 12.188 0.167 2.999 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 2.291 3.425 1.00 0.00 O ATOM 338 CB PHE A 35 12.232 -0.397 1.574 1.00 0.02 C ATOM 339 CG PHE A 35 13.453 -0.005 0.782 1.00 0.15 C ATOM 340 CD1 PHE A 35 14.717 -0.457 1.140 1.00 0.28 C ATOM 341 CD2 PHE A 35 13.331 0.810 -0.331 1.00 0.32 C ATOM 342 CE1 PHE A 35 15.829 -0.100 0.399 1.00 0.39 C ATOM 343 CE2 PHE A 35 14.440 1.169 -1.074 1.00 0.43 C ATOM 344 CZ PHE A 35 15.690 0.712 -0.709 1.00 0.43 C ATOM 0 H PHE A 35 10.320 -0.769 3.074 1.00 0.00 H new ATOM 0 HA PHE A 35 13.048 -0.238 3.532 1.00 0.00 H new ATOM 0 HB2 PHE A 35 12.182 -1.485 1.626 1.00 0.02 H new ATOM 0 HB3 PHE A 35 11.344 -0.063 1.037 1.00 0.02 H new ATOM 0 HD1 PHE A 35 14.832 -1.093 2.005 1.00 0.28 H new ATOM 0 HD2 PHE A 35 12.356 1.170 -0.623 1.00 0.32 H new ATOM 0 HE1 PHE A 35 16.807 -0.457 0.687 1.00 0.39 H new ATOM 0 HE2 PHE A 35 14.328 1.806 -1.939 1.00 0.43 H new ATOM 0 HZ PHE A 35 16.558 0.989 -1.289 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 11.140 3.846 2.433 1.00 0.00 C ATOM 356 C LEU A 36 11.176 4.557 3.781 1.00 0.00 C ATOM 357 O LEU A 36 11.541 5.732 3.854 1.00 0.00 O ATOM 358 CB LEU A 36 9.886 4.283 1.670 1.00 0.02 C ATOM 359 CG LEU A 36 10.077 4.507 0.167 1.00 0.86 C ATOM 360 CD1 LEU A 36 10.609 3.255 -0.507 1.00 1.51 C ATOM 361 CD2 LEU A 36 8.767 4.942 -0.473 1.00 1.55 C ATOM 0 H LEU A 36 10.367 1.908 2.156 1.00 0.00 H new ATOM 0 HA LEU A 36 12.047 4.143 1.907 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.113 3.528 1.812 1.00 0.02 H new ATOM 0 HB3 LEU A 36 9.515 5.207 2.114 1.00 0.02 H new ATOM 0 HG LEU A 36 10.812 5.300 0.032 1.00 0.86 H new ATOM 0 HD11 LEU A 36 10.735 3.442 -1.573 1.00 1.51 H new ATOM 0 HD12 LEU A 36 11.570 2.987 -0.069 1.00 1.51 H new ATOM 0 HD13 LEU A 36 9.904 2.437 -0.363 1.00 1.51 H new ATOM 0 HD21 LEU A 36 8.918 5.098 -1.541 1.00 1.55 H new ATOM 0 HD22 LEU A 36 8.014 4.169 -0.322 1.00 1.55 H new ATOM 0 HD23 LEU A 36 8.429 5.872 -0.015 1.00 1.55 H new ATOM 373 N GLN A 37 10.800 3.850 4.841 1.00 0.00 N ATOM 374 CA GLN A 37 10.804 4.431 6.185 1.00 0.00 C ATOM 375 C GLN A 37 12.160 4.237 6.892 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 9.682 3.835 7.035 1.00 0.04 C ATOM 378 CG GLN A 37 8.346 4.528 6.838 1.00 1.15 C ATOM 379 CD GLN A 37 8.400 5.993 7.229 1.00 1.62 C ATOM 380 OE1 GLN A 37 8.682 6.862 6.404 1.00 2.24 O ATOM 381 NE2 GLN A 37 8.146 6.276 8.495 1.00 2.28 N ATOM 0 H GLN A 37 10.490 2.879 4.800 1.00 0.00 H new ATOM 0 HA GLN A 37 10.636 5.502 6.071 1.00 0.00 H new ATOM 0 HB2 GLN A 37 9.574 2.778 6.792 1.00 0.04 H new ATOM 0 HB3 GLN A 37 9.962 3.894 8.087 1.00 0.04 H new ATOM 0 HG2 GLN A 37 8.044 4.443 5.794 1.00 1.15 H new ATOM 0 HG3 GLN A 37 7.585 4.022 7.432 1.00 1.15 H new ATOM 0 HE21 GLN A 37 7.916 5.528 9.149 1.00 2.28 H new ATOM 0 HE22 GLN A 37 8.180 7.243 8.818 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 6.872 1.00 0.00 C ATOM 392 C ASN A 38 15.243 4.376 6.894 1.00 0.00 C ATOM 393 O ASN A 38 15.328 5.094 5.902 1.00 0.00 O ATOM 394 CB ASN A 38 15.010 2.020 6.057 1.00 0.03 C ATOM 395 CG ASN A 38 16.377 1.650 6.556 1.00 0.88 C ATOM 396 OD1 ASN A 38 17.364 2.233 6.134 1.00 1.66 O ATOM 397 ND2 ASN A 38 16.441 0.675 7.448 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 14.254 2.821 7.909 1.00 0.00 H new ATOM 0 HB2 ASN A 38 14.368 1.140 6.084 1.00 0.03 H new ATOM 0 HB3 ASN A 38 15.080 2.331 5.015 1.00 0.03 H new ATOM 0 HD21 ASN A 38 17.345 0.378 7.815 1.00 1.27 H new ATOM 0 HD22 ASN A 38 15.586 0.220 7.768 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 17.856 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 17.382 5.732 9.599 1.00 0.02 C ATOM 409 OG SER A 39 16.373 5.601 10.589 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 6.657 8.068 1.00 0.00 H new ATOM 0 HB2 SER A 39 18.072 4.890 9.662 1.00 0.02 H new ATOM 0 HB3 SER A 39 17.964 6.635 9.782 1.00 0.02 H new ATOM 0 HG SER A 39 16.788 5.564 11.476 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 5.885 1.00 0.00 C ATOM 417 C ARG A 40 19.071 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 20.619 3.726 5.921 1.00 0.04 C ATOM 420 CG ARG A 40 20.105 2.426 6.520 1.00 0.70 C ATOM 421 CD ARG A 40 19.935 2.512 8.028 1.00 1.41 C ATOM 422 NE ARG A 40 21.137 2.992 8.703 1.00 2.12 N ATOM 423 CZ ARG A 40 21.174 3.330 9.991 1.00 3.08 C ATOM 424 NH1 ARG A 40 20.091 3.200 10.751 1.00 3.56 N1+ ATOM 425 NH2 ARG A 40 22.296 3.794 10.524 1.00 3.96 N ATOM 0 H ARG A 40 18.413 3.966 7.289 1.00 0.00 H new ATOM 0 HA ARG A 40 20.280 5.765 6.168 1.00 0.00 H new ATOM 0 HB2 ARG A 40 20.941 3.522 4.900 1.00 0.04 H new ATOM 0 HB3 ARG A 40 21.505 4.028 6.480 1.00 0.04 H new ATOM 0 HG2 ARG A 40 19.149 2.171 6.063 1.00 0.70 H new ATOM 0 HG3 ARG A 40 20.798 1.619 6.280 1.00 0.70 H new ATOM 0 HD2 ARG A 40 19.103 3.178 8.259 1.00 1.41 H new ATOM 0 HD3 ARG A 40 19.673 1.528 8.417 1.00 1.41 H new ATOM 0 HE ARG A 40 21.996 3.073 8.159 1.00 2.12 H new ATOM 0 HH11 ARG A 40 19.226 2.840 10.349 1.00 3.56 H new ATOM 0 HH12 ARG A 40 20.125 3.460 11.737 1.00 3.56 H new ATOM 0 HH21 ARG A 40 23.132 3.892 9.948 1.00 3.96 H new ATOM 0 HH22 ARG A 40 22.323 4.053 11.510 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 17.311 4.666 2.886 1.00 0.00 C ATOM 441 C VAL A 41 16.862 6.105 2.635 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 16.098 3.725 2.765 1.00 0.03 C ATOM 444 CG1 VAL A 41 15.311 3.992 1.488 1.00 0.06 C ATOM 445 CG2 VAL A 41 16.566 2.286 2.809 1.00 0.10 C ATOM 0 H VAL A 41 17.491 3.869 4.816 1.00 0.00 H new ATOM 0 HA VAL A 41 18.052 4.400 2.133 1.00 0.00 H new ATOM 0 HB VAL A 41 15.430 3.914 3.606 1.00 0.03 H new ATOM 0 HG11 VAL A 41 14.462 3.310 1.435 1.00 0.06 H new ATOM 0 HG12 VAL A 41 14.951 5.021 1.491 1.00 0.06 H new ATOM 0 HG13 VAL A 41 15.956 3.836 0.624 1.00 0.06 H new ATOM 0 HG21 VAL A 41 15.707 1.621 2.723 1.00 0.10 H new ATOM 0 HG22 VAL A 41 17.252 2.101 1.982 1.00 0.10 H new ATOM 0 HG23 VAL A 41 17.077 2.098 3.753 1.00 0.10 H new ATOM 455 N ARG A 42 16.289 6.739 3.654 1.00 0.00 N ATOM 456 CA ARG A 42 15.810 8.122 3.545 1.00 0.00 C ATOM 457 C ARG A 42 16.913 9.133 3.251 1.00 0.00 C ATOM 458 O ARG A 42 16.630 10.266 2.847 1.00 0.00 O ATOM 459 CB ARG A 42 15.092 8.491 4.850 1.00 0.05 C ATOM 460 CG ARG A 42 14.401 9.845 4.827 1.00 1.16 C ATOM 461 CD ARG A 42 13.323 9.906 3.761 1.00 1.46 C ATOM 462 NE ARG A 42 12.283 8.897 3.961 1.00 2.00 N ATOM 463 CZ ARG A 42 10.981 9.174 3.987 1.00 2.62 C ATOM 464 NH1 ARG A 42 10.565 10.431 3.904 1.00 2.86 N1+ ATOM 465 NH2 ARG A 42 10.100 8.195 4.119 1.00 3.47 N ATOM 0 H ARG A 42 16.143 6.318 4.571 1.00 0.00 H new ATOM 0 HA ARG A 42 15.132 8.167 2.692 1.00 0.00 H new ATOM 0 HB2 ARG A 42 14.351 7.723 5.072 1.00 0.05 H new ATOM 0 HB3 ARG A 42 15.817 8.481 5.664 1.00 0.05 H new ATOM 0 HG2 ARG A 42 13.959 10.045 5.803 1.00 1.16 H new ATOM 0 HG3 ARG A 42 15.138 10.627 4.644 1.00 1.16 H new ATOM 0 HD2 ARG A 42 12.869 10.897 3.763 1.00 1.46 H new ATOM 0 HD3 ARG A 42 13.777 9.766 2.780 1.00 1.46 H new ATOM 0 HE ARG A 42 12.571 7.927 4.088 1.00 2.00 H new ATOM 0 HH11 ARG A 42 11.243 11.188 3.820 1.00 2.86 H new ATOM 0 HH12 ARG A 42 9.567 10.640 3.924 1.00 2.86 H new ATOM 0 HH21 ARG A 42 10.419 7.230 4.201 1.00 3.47 H new ATOM 0 HH22 ARG A 42 9.102 8.406 4.139 1.00 3.47 H new ATOM 479 N GLN A 43 18.163 8.722 3.450 1.00 0.00 N ATOM 480 CA GLN A 43 19.303 9.599 3.202 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 1.279 1.00 0.00 O ATOM 483 CB GLN A 43 20.513 9.097 3.995 1.00 0.03 C ATOM 484 CG GLN A 43 21.720 10.018 3.931 1.00 1.21 C ATOM 485 CD GLN A 43 22.939 9.445 4.629 1.00 1.79 C ATOM 486 OE1 GLN A 43 23.762 10.185 5.166 1.00 2.41 O ATOM 487 NE2 GLN A 43 23.073 8.128 4.616 1.00 2.48 N ATOM 0 H GLN A 43 18.411 7.790 3.781 1.00 0.00 H new ATOM 0 HA GLN A 43 19.031 10.603 3.528 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.223 8.968 5.038 1.00 0.03 H new ATOM 0 HB3 GLN A 43 20.798 8.114 3.619 1.00 0.03 H new ATOM 0 HG2 GLN A 43 21.965 10.215 2.887 1.00 1.21 H new ATOM 0 HG3 GLN A 43 21.464 10.975 4.385 1.00 1.21 H new ATOM 0 HE21 GLN A 43 22.368 7.548 4.160 1.00 2.48 H new ATOM 0 HE22 GLN A 43 23.881 7.693 5.062 1.00 2.48 H new ATOM 496 N SER A 44 19.193 8.697 0.950 1.00 0.00 N ATOM 497 CA SER A 44 19.471 8.664 -0.477 1.00 0.00 C ATOM 498 C SER A 44 18.526 9.548 -1.272 1.00 0.00 C ATOM 499 O SER A 44 17.390 9.779 -0.843 1.00 0.00 O ATOM 500 CB SER A 44 19.419 7.233 -0.980 1.00 0.04 C ATOM 501 OG SER A 44 20.378 6.435 -0.308 1.00 0.95 O ATOM 0 H SER A 44 18.631 7.917 1.292 1.00 0.00 H new ATOM 0 HA SER A 44 20.474 9.064 -0.627 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.422 6.822 -0.823 1.00 0.04 H new ATOM 0 HB3 SER A 44 19.607 7.212 -2.053 1.00 0.04 H new ATOM 0 HG SER A 44 20.330 5.515 -0.643 1.00 0.95 H new ATOM 507 N PRO A 45 18.974 10.057 -2.441 1.00 0.00 N ATOM 508 CA PRO A 45 18.121 10.904 -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 8.937 -3.804 1.00 0.00 O ATOM 511 CB PRO A 45 18.974 11.187 -4.502 1.00 0.00 C ATOM 512 CG PRO A 45 20.379 10.960 -4.062 1.00 0.02 C ATOM 513 CD PRO A 45 20.316 9.883 -3.016 1.00 0.01 C ATOM 0 HA PRO A 45 17.807 11.814 -2.751 1.00 0.00 H new ATOM 0 HB2 PRO A 45 18.706 10.525 -5.325 1.00 0.00 H new ATOM 0 HB3 PRO A 45 18.831 12.208 -4.855 1.00 0.00 H new ATOM 0 HG2 PRO A 45 21.006 10.654 -4.900 1.00 0.02 H new ATOM 0 HG3 PRO A 45 20.813 11.874 -3.656 1.00 0.02 H new ATOM 0 HD2 PRO A 45 20.443 8.891 -3.450 1.00 0.01 H new ATOM 0 HD3 PRO A 45 21.096 10.005 -2.264 1.00 0.01 H new ATOM 521 N LEU A 46 15.750 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 14.557 9.406 -5.367 1.00 0.00 C ATOM 524 O LEU A 46 14.076 8.270 -5.306 1.00 0.00 O ATOM 525 CB LEU A 46 13.474 11.466 -4.471 1.00 0.03 C ATOM 526 CG LEU A 46 13.129 12.395 -3.309 1.00 1.24 C ATOM 527 CD1 LEU A 46 12.336 13.590 -3.809 1.00 2.00 C ATOM 528 CD2 LEU A 46 12.337 11.649 -2.251 1.00 1.95 C ATOM 0 H LEU A 46 15.738 11.924 -3.652 1.00 0.00 H new ATOM 0 HA LEU A 46 14.124 9.757 -3.298 1.00 0.00 H new ATOM 0 HB2 LEU A 46 13.884 12.067 -5.283 1.00 0.03 H new ATOM 0 HB3 LEU A 46 12.552 11.018 -4.840 1.00 0.03 H new ATOM 0 HG LEU A 46 14.058 12.750 -2.863 1.00 1.24 H new ATOM 0 HD11 LEU A 46 12.096 14.244 -2.971 1.00 2.00 H new ATOM 0 HD12 LEU A 46 12.928 14.140 -4.540 1.00 2.00 H new ATOM 0 HD13 LEU A 46 11.413 13.245 -4.275 1.00 2.00 H new ATOM 0 HD21 LEU A 46 12.099 12.325 -1.430 1.00 1.95 H new ATOM 0 HD22 LEU A 46 11.413 11.270 -2.688 1.00 1.95 H new ATOM 0 HD23 LEU A 46 12.929 10.815 -1.874 1.00 1.95 H new ATOM 540 N ALA A 47 15.168 9.881 -6.457 1.00 0.00 N ATOM 541 CA ALA A 47 15.315 9.085 -7.683 1.00 0.00 C ATOM 542 C ALA A 47 15.966 7.735 -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 16.112 9.861 -8.718 1.00 0.01 C ATOM 0 H ALA A 47 15.571 10.816 -6.517 1.00 0.00 H new ATOM 0 HA ALA A 47 14.311 8.891 -8.060 1.00 0.00 H new ATOM 0 HB1 ALA A 47 16.215 9.261 -9.622 1.00 0.01 H new ATOM 0 HB2 ALA A 47 15.593 10.790 -8.955 1.00 0.01 H new ATOM 0 HB3 ALA A 47 17.101 10.089 -8.320 1.00 0.01 H new ATOM 550 N THR A 48 16.915 7.731 -6.493 1.00 0.00 N ATOM 551 CA THR A 48 17.672 6.528 -6.092 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 16.798 4.331 -5.684 1.00 0.00 O ATOM 554 CB THR A 48 18.849 6.886 -5.166 1.00 0.02 C ATOM 555 OG1 THR A 48 19.664 7.892 -5.790 1.00 0.11 O ATOM 556 CG2 THR A 48 19.698 5.659 -4.870 1.00 0.13 C ATOM 0 H THR A 48 17.189 8.570 -5.981 1.00 0.00 H new ATOM 0 HA THR A 48 18.084 6.073 -6.993 1.00 0.00 H new ATOM 0 HB THR A 48 18.446 7.265 -4.227 1.00 0.02 H new ATOM 0 HG1 THR A 48 20.553 7.895 -5.378 1.00 0.11 H new ATOM 0 HG21 THR A 48 20.523 5.937 -4.214 1.00 0.13 H new ATOM 0 HG22 THR A 48 19.085 4.902 -4.381 1.00 0.13 H new ATOM 0 HG23 THR A 48 20.095 5.258 -5.802 1.00 0.13 H new ATOM 564 N ARG A 49 15.885 6.030 -4.506 1.00 0.00 N ATOM 565 CA ARG A 49 14.920 5.195 -3.776 1.00 0.00 C ATOM 566 C ARG A 49 13.904 4.581 -4.774 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 14.149 6.026 -2.744 1.00 0.04 C ATOM 569 CG ARG A 49 15.010 6.962 -1.916 1.00 0.59 C ATOM 570 CD ARG A 49 14.157 7.805 -0.982 1.00 0.63 C ATOM 571 NE ARG A 49 14.878 8.977 -0.494 1.00 1.10 N ATOM 572 CZ ARG A 49 14.311 10.001 0.138 1.00 1.25 C ATOM 573 NH1 ARG A 49 13.015 9.983 0.429 1.00 1.08 N1+ ATOM 574 NH2 ARG A 49 15.047 11.049 0.474 1.00 2.30 N ATOM 0 H ARG A 49 15.841 7.020 -4.265 1.00 0.00 H new ATOM 0 HA ARG A 49 15.472 4.409 -3.262 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.392 6.614 -3.263 1.00 0.04 H new ATOM 0 HB3 ARG A 49 13.622 5.349 -2.072 1.00 0.04 H new ATOM 0 HG2 ARG A 49 15.728 6.383 -1.335 1.00 0.59 H new ATOM 0 HG3 ARG A 49 15.584 7.612 -2.576 1.00 0.59 H new ATOM 0 HD2 ARG A 49 13.255 8.125 -1.504 1.00 0.63 H new ATOM 0 HD3 ARG A 49 13.837 7.197 -0.136 1.00 0.63 H new ATOM 0 HE ARG A 49 15.886 9.013 -0.648 1.00 1.10 H new ATOM 0 HH11 ARG A 49 12.445 9.179 0.168 1.00 1.08 H new ATOM 0 HH12 ARG A 49 12.590 10.773 0.914 1.00 1.08 H new ATOM 0 HH21 ARG A 49 16.041 11.067 0.248 1.00 2.30 H new ATOM 0 HH22 ARG A 49 14.620 11.838 0.959 1.00 2.30 H new ATOM 588 N ARG A 50 13.385 5.393 -5.694 1.00 0.00 N ATOM 589 CA ARG A 50 12.423 4.896 -6.678 1.00 0.00 C ATOM 590 C ARG A 50 13.081 3.841 -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 11.843 6.036 -7.513 1.00 0.06 C ATOM 593 CG ARG A 50 11.249 7.154 -6.674 1.00 1.20 C ATOM 594 CD ARG A 50 10.084 7.830 -7.378 1.00 1.36 C ATOM 595 NE ARG A 50 10.433 8.309 -8.715 1.00 1.99 N ATOM 596 CZ ARG A 50 9.574 8.939 -9.516 1.00 2.57 C ATOM 597 NH1 ARG A 50 8.332 9.181 -9.104 1.00 2.76 N1+ ATOM 598 NH2 ARG A 50 9.950 9.318 -10.733 1.00 3.51 N ATOM 0 H ARG A 50 13.610 6.384 -5.779 1.00 0.00 H new ATOM 0 HA ARG A 50 11.600 4.429 -6.138 1.00 0.00 H new ATOM 0 HB2 ARG A 50 12.627 6.446 -8.149 1.00 0.06 H new ATOM 0 HB3 ARG A 50 11.072 5.638 -8.173 1.00 0.06 H new ATOM 0 HG2 ARG A 50 10.912 6.752 -5.718 1.00 1.20 H new ATOM 0 HG3 ARG A 50 12.020 7.893 -6.455 1.00 1.20 H new ATOM 0 HD2 ARG A 50 9.254 7.128 -7.453 1.00 1.36 H new ATOM 0 HD3 ARG A 50 9.738 8.669 -6.775 1.00 1.36 H new ATOM 0 HE ARG A 50 11.383 8.153 -9.052 1.00 1.99 H new ATOM 0 HH11 ARG A 50 8.036 8.884 -8.174 1.00 2.76 H new ATOM 0 HH12 ARG A 50 7.676 9.663 -9.718 1.00 2.76 H new ATOM 0 HH21 ARG A 50 10.898 9.127 -11.056 1.00 3.51 H new ATOM 0 HH22 ARG A 50 9.290 9.800 -11.344 1.00 3.51 H new ATOM 612 N ALA A 51 14.284 4.148 -8.080 1.00 0.00 N ATOM 613 CA ALA A 51 15.021 3.233 -8.959 1.00 0.00 C ATOM 614 C ALA A 51 15.344 1.922 -8.253 1.00 0.00 C ATOM 615 O ALA A 51 15.297 0.855 -8.873 1.00 0.00 O ATOM 616 CB ALA A 51 16.302 3.891 -9.446 1.00 0.01 C ATOM 0 H ALA A 51 14.769 5.024 -7.888 1.00 0.00 H new ATOM 0 HA ALA A 51 14.384 3.007 -9.814 1.00 0.00 H new ATOM 0 HB1 ALA A 51 16.840 3.202 -10.097 1.00 0.01 H new ATOM 0 HB2 ALA A 51 16.058 4.798 -9.999 1.00 0.01 H new ATOM 0 HB3 ALA A 51 16.928 4.146 -8.591 1.00 0.01 H new ATOM 622 N PHE A 52 15.673 2.000 -6.955 1.00 0.00 N ATOM 623 CA PHE A 52 15.993 0.787 -6.195 1.00 0.00 C ATOM 624 C PHE A 52 14.749 -0.112 -6.201 1.00 0.00 C ATOM 625 O PHE A 52 14.844 -1.311 -6.465 1.00 0.00 O ATOM 626 CB PHE A 52 16.514 1.029 -4.788 1.00 0.05 C ATOM 627 CG PHE A 52 17.656 0.093 -4.495 1.00 0.37 C ATOM 628 CD1 PHE A 52 18.943 0.424 -4.893 1.00 0.60 C ATOM 629 CD2 PHE A 52 17.449 -1.130 -3.867 1.00 0.62 C ATOM 630 CE1 PHE A 52 19.997 -0.437 -4.672 1.00 0.89 C ATOM 631 CE2 PHE A 52 18.504 -1.991 -3.640 1.00 0.89 C ATOM 632 CZ PHE A 52 19.778 -1.645 -4.043 1.00 0.99 C ATOM 0 H PHE A 52 15.724 2.868 -6.422 1.00 0.00 H new ATOM 0 HA PHE A 52 16.832 0.297 -6.689 1.00 0.00 H new ATOM 0 HB2 PHE A 52 16.845 2.063 -4.686 1.00 0.05 H new ATOM 0 HB3 PHE A 52 15.714 0.878 -4.064 1.00 0.05 H new ATOM 0 HD1 PHE A 52 19.122 1.370 -5.383 1.00 0.60 H new ATOM 0 HD2 PHE A 52 16.454 -1.409 -3.554 1.00 0.62 H new ATOM 0 HE1 PHE A 52 20.993 -0.166 -4.991 1.00 0.89 H new ATOM 0 HE2 PHE A 52 18.332 -2.936 -3.147 1.00 0.89 H new ATOM 0 HZ PHE A 52 20.603 -2.319 -3.866 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 12.320 -0.273 -5.894 1.00 0.00 C ATOM 644 C LEU A 53 11.991 -0.850 -7.289 1.00 0.00 C ATOM 645 O LEU A 53 11.458 -1.964 -7.395 1.00 0.00 O ATOM 646 CB LEU A 53 11.170 0.621 -5.431 1.00 0.02 C ATOM 647 CG LEU A 53 11.218 1.048 -3.965 1.00 0.55 C ATOM 648 CD1 LEU A 53 10.051 1.967 -3.653 1.00 1.25 C ATOM 649 CD2 LEU A 53 11.198 -0.170 -3.055 1.00 1.14 C ATOM 0 H LEU A 53 13.489 1.464 -5.691 1.00 0.00 H new ATOM 0 HA LEU A 53 12.439 -1.097 -5.191 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.157 1.517 -6.052 1.00 0.02 H new ATOM 0 HB3 LEU A 53 10.231 0.096 -5.608 1.00 0.02 H new ATOM 0 HG LEU A 53 12.147 1.590 -3.787 1.00 0.55 H new ATOM 0 HD11 LEU A 53 10.093 2.266 -2.606 1.00 1.25 H new ATOM 0 HD12 LEU A 53 10.106 2.853 -4.286 1.00 1.25 H new ATOM 0 HD13 LEU A 53 9.114 1.443 -3.843 1.00 1.25 H new ATOM 0 HD21 LEU A 53 11.233 0.153 -2.014 1.00 1.14 H new ATOM 0 HD22 LEU A 53 10.284 -0.739 -3.228 1.00 1.14 H new ATOM 0 HD23 LEU A 53 12.063 -0.798 -3.269 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 -1.803 -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 12.350 0.545 -10.734 1.00 0.04 C ATOM 666 CG LYS A 54 11.348 1.692 -10.736 1.00 1.04 C ATOM 667 CD LYS A 54 9.958 1.226 -11.147 1.00 1.51 C ATOM 668 CE LYS A 54 9.899 0.828 -12.614 1.00 1.91 C ATOM 669 NZ LYS A 54 9.917 2.009 -13.516 1.00 2.46 N1+ ATOM 0 H LYS A 54 12.736 0.823 -8.286 1.00 0.00 H new ATOM 0 HA LYS A 54 10.987 -0.808 -9.788 1.00 0.00 H new ATOM 0 HB2 LYS A 54 13.344 0.946 -10.535 1.00 0.04 H new ATOM 0 HB3 LYS A 54 12.379 0.101 -11.729 1.00 0.04 H new ATOM 0 HG2 LYS A 54 11.303 2.138 -9.742 1.00 1.04 H new ATOM 0 HG3 LYS A 54 11.688 2.470 -11.419 1.00 1.04 H new ATOM 0 HD2 LYS A 54 9.663 0.378 -10.529 1.00 1.51 H new ATOM 0 HD3 LYS A 54 9.238 2.023 -10.959 1.00 1.51 H new ATOM 0 HE2 LYS A 54 10.745 0.181 -12.848 1.00 1.91 H new ATOM 0 HE3 LYS A 54 8.994 0.248 -12.795 1.00 1.91 H new ATOM 0 HZ1 LYS A 54 9.591 1.728 -14.463 1.00 2.46 H new ATOM 0 HZ2 LYS A 54 9.287 2.745 -13.137 1.00 2.46 H new ATOM 0 HZ3 LYS A 54 10.886 2.382 -13.580 1.00 2.46 H new ATOM 683 N LYS A 55 14.183 -1.788 -9.603 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 -9.048 1.00 0.00 C ATOM 686 O LYS A 55 14.998 -5.291 -9.374 1.00 0.00 O ATOM 687 CB LYS A 55 16.498 -2.525 -9.431 1.00 0.04 C ATOM 688 CG LYS A 55 17.530 -3.641 -9.454 1.00 1.16 C ATOM 689 CD LYS A 55 18.820 -3.202 -8.779 1.00 1.85 C ATOM 690 CE LYS A 55 19.879 -4.293 -8.807 1.00 2.58 C ATOM 691 NZ LYS A 55 21.111 -3.887 -8.075 1.00 3.20 N1+ ATOM 0 H LYS A 55 14.620 -1.007 -9.114 1.00 0.00 H new ATOM 0 HA LYS A 55 15.047 -3.209 -10.901 1.00 0.00 H new ATOM 0 HB2 LYS A 55 16.835 -1.727 -10.093 1.00 0.04 H new ATOM 0 HB3 LYS A 55 16.458 -2.109 -8.424 1.00 0.04 H new ATOM 0 HG2 LYS A 55 17.132 -4.521 -8.948 1.00 1.16 H new ATOM 0 HG3 LYS A 55 17.735 -3.931 -10.485 1.00 1.16 H new ATOM 0 HD2 LYS A 55 19.204 -2.311 -9.276 1.00 1.85 H new ATOM 0 HD3 LYS A 55 18.612 -2.925 -7.745 1.00 1.85 H new ATOM 0 HE2 LYS A 55 19.475 -5.203 -8.363 1.00 2.58 H new ATOM 0 HE3 LYS A 55 20.131 -4.528 -9.841 1.00 2.58 H new ATOM 0 HZ1 LYS A 55 21.809 -4.657 -8.117 1.00 3.20 H new ATOM 0 HZ2 LYS A 55 21.510 -3.033 -8.514 1.00 3.20 H new ATOM 0 HZ3 LYS A 55 20.875 -3.687 -7.082 1.00 3.20 H new ATOM 705 N LYS A 56 13.843 -3.918 -8.005 1.00 0.00 N ATOM 706 CA LYS A 56 13.306 -4.971 -7.145 1.00 0.00 C ATOM 707 C LYS A 56 12.035 -5.573 -7.798 1.00 0.00 C ATOM 708 O LYS A 56 11.497 -6.574 -7.308 1.00 0.00 O ATOM 709 CB LYS A 56 12.996 -4.389 -5.758 1.00 0.05 C ATOM 710 CG LYS A 56 12.442 -5.384 -4.746 1.00 0.97 C ATOM 711 CD LYS A 56 13.290 -6.643 -4.656 1.00 1.62 C ATOM 712 CE LYS A 56 13.163 -7.305 -3.295 1.00 2.03 C ATOM 713 NZ LYS A 56 11.757 -7.645 -2.954 1.00 2.62 N1+ ATOM 0 H LYS A 56 13.555 -2.979 -7.731 1.00 0.00 H new ATOM 0 HA LYS A 56 14.040 -5.768 -7.026 1.00 0.00 H new ATOM 0 HB2 LYS A 56 13.909 -3.953 -5.352 1.00 0.05 H new ATOM 0 HB3 LYS A 56 12.279 -3.576 -5.875 1.00 0.05 H new ATOM 0 HG2 LYS A 56 12.391 -4.912 -3.765 1.00 0.97 H new ATOM 0 HG3 LYS A 56 11.423 -5.653 -5.024 1.00 0.97 H new ATOM 0 HD2 LYS A 56 12.985 -7.344 -5.433 1.00 1.62 H new ATOM 0 HD3 LYS A 56 14.334 -6.394 -4.844 1.00 1.62 H new ATOM 0 HE2 LYS A 56 13.767 -8.212 -3.279 1.00 2.03 H new ATOM 0 HE3 LYS A 56 13.567 -6.640 -2.532 1.00 2.03 H new ATOM 0 HZ1 LYS A 56 11.737 -8.198 -2.074 1.00 2.62 H new ATOM 0 HZ2 LYS A 56 11.210 -6.770 -2.825 1.00 2.62 H new ATOM 0 HZ3 LYS A 56 11.339 -8.205 -3.724 1.00 2.62 H new ATOM 727 N GLY A 57 11.570 -4.954 -8.883 1.00 0.00 N ATOM 728 CA GLY A 57 10.386 -5.444 -9.573 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 -5.154 -9.862 1.00 0.00 O ATOM 0 H GLY A 57 11.992 -4.122 -9.296 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.595 -5.435 -10.643 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.239 -6.485 -9.286 1.00 0.00 H new ATOM 734 N LEU A 58 9.090 -3.615 -8.602 1.00 0.00 N ATOM 735 CA LEU A 58 7.858 -2.875 -8.376 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 8.592 -1.470 -10.213 1.00 0.00 O ATOM 738 CB LEU A 58 7.907 -2.072 -7.070 1.00 0.02 C ATOM 739 CG LEU A 58 7.818 -2.889 -5.776 1.00 0.31 C ATOM 740 CD1 LEU A 58 9.117 -3.630 -5.501 1.00 1.28 C ATOM 741 CD2 LEU A 58 7.460 -1.986 -4.607 1.00 1.24 C ATOM 0 H LEU A 58 9.919 -3.226 -8.152 1.00 0.00 H new ATOM 0 HA LEU A 58 7.033 -3.582 -8.288 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.835 -1.501 -7.053 1.00 0.02 H new ATOM 0 HB3 LEU A 58 7.089 -1.352 -7.079 1.00 0.02 H new ATOM 0 HG LEU A 58 7.031 -3.633 -5.899 1.00 0.31 H new ATOM 0 HD11 LEU A 58 9.022 -4.200 -4.577 1.00 1.28 H new ATOM 0 HD12 LEU A 58 9.330 -4.310 -6.326 1.00 1.28 H new ATOM 0 HD13 LEU A 58 9.931 -2.912 -5.403 1.00 1.28 H new ATOM 0 HD21 LEU A 58 7.400 -2.579 -3.694 1.00 1.24 H new ATOM 0 HD22 LEU A 58 8.226 -1.219 -4.492 1.00 1.24 H new ATOM 0 HD23 LEU A 58 6.497 -1.512 -4.795 1.00 1.24 H new ATOM 753 N THR A 59 6.383 -1.624 -9.882 1.00 0.00 N ATOM 754 CA THR A 59 6.073 -0.729 -10.983 1.00 0.00 C ATOM 755 C THR A 59 5.926 0.682 -10.359 1.00 0.00 C ATOM 756 O THR A 59 5.822 0.815 -9.134 1.00 0.00 O ATOM 757 CB THR A 59 4.772 -1.156 -11.692 1.00 0.03 C ATOM 758 OG1 THR A 59 4.767 -2.580 -11.856 1.00 1.09 O ATOM 759 CG2 THR A 59 4.635 -0.493 -13.053 1.00 1.12 C ATOM 0 H THR A 59 5.569 -1.987 -9.386 1.00 0.00 H new ATOM 0 HA THR A 59 6.857 -0.748 -11.740 1.00 0.00 H new ATOM 0 HB THR A 59 3.930 -0.841 -11.075 1.00 0.03 H new ATOM 0 HG1 THR A 59 4.394 -3.000 -11.053 1.00 1.09 H new ATOM 0 HG21 THR A 59 3.707 -0.817 -13.524 1.00 1.12 H new ATOM 0 HG22 THR A 59 4.621 0.590 -12.930 1.00 1.12 H new ATOM 0 HG23 THR A 59 5.479 -0.776 -13.682 1.00 1.12 H new ATOM 767 N ASP A 60 5.919 1.721 -11.191 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 4.452 3.247 -9.916 1.00 0.00 C ATOM 770 O ASP A 60 4.387 3.976 -8.938 1.00 0.00 O ATOM 771 CB ASP A 60 5.822 4.106 -11.840 1.00 0.03 C ATOM 772 CG ASP A 60 7.227 4.366 -12.343 1.00 1.35 C ATOM 773 OD1 ASP A 60 7.754 3.537 -13.117 1.00 2.18 O1- ATOM 774 OD2 ASP A 60 7.804 5.410 -11.985 1.00 1.89 O ATOM 0 H ASP A 60 6.010 1.644 -12.204 1.00 0.00 H new ATOM 0 HA ASP A 60 6.613 3.297 -10.025 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.209 3.741 -12.664 1.00 0.03 H new ATOM 0 HB3 ASP A 60 5.382 5.046 -11.506 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 2.586 -9.735 1.00 0.00 C ATOM 781 C GLU A 61 2.209 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 1.114 1.715 -10.538 1.00 0.03 C ATOM 784 CG GLU A 61 -0.313 2.246 -10.602 1.00 1.28 C ATOM 785 CD GLU A 61 -1.017 2.247 -9.263 1.00 1.80 C ATOM 786 OE1 GLU A 61 -1.395 1.156 -8.785 1.00 2.33 O1- ATOM 787 OE2 GLU A 61 -1.204 3.337 -8.683 1.00 2.34 O ATOM 0 H GLU A 61 3.457 1.943 -11.191 1.00 0.00 H new ATOM 0 HA GLU A 61 1.712 3.608 -9.716 1.00 0.00 H new ATOM 0 HB2 GLU A 61 1.494 1.611 -11.554 1.00 0.03 H new ATOM 0 HB3 GLU A 61 1.096 0.717 -10.101 1.00 0.03 H new ATOM 0 HG2 GLU A 61 -0.297 3.262 -10.996 1.00 1.28 H new ATOM 0 HG3 GLU A 61 -0.886 1.641 -11.305 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 3.147 0.350 -6.797 1.00 0.00 C ATOM 796 C GLU A 62 4.058 1.210 -5.913 1.00 0.00 C ATOM 797 O GLU A 62 3.849 1.314 -4.702 1.00 0.00 O ATOM 798 CB GLU A 62 3.776 -1.044 -6.917 1.00 0.04 C ATOM 799 CG GLU A 62 2.860 -2.108 -7.491 1.00 0.47 C ATOM 800 CD GLU A 62 2.900 -2.176 -8.999 1.00 1.11 C ATOM 801 OE1 GLU A 62 2.143 -1.435 -9.653 1.00 1.99 O1- ATOM 802 OE2 GLU A 62 3.679 -2.986 -9.537 1.00 1.65 O ATOM 0 H GLU A 62 3.384 0.473 -8.884 1.00 0.00 H new ATOM 0 HA GLU A 62 2.161 0.267 -6.340 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.665 -0.973 -7.544 1.00 0.04 H new ATOM 0 HB3 GLU A 62 4.107 -1.364 -5.929 1.00 0.04 H new ATOM 0 HG2 GLU A 62 3.140 -3.079 -7.082 1.00 0.47 H new ATOM 0 HG3 GLU A 62 1.837 -1.910 -7.170 1.00 0.47 H new ATOM 809 N ILE A 63 5.067 1.826 -6.528 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 5.260 3.932 -5.295 1.00 0.00 C ATOM 812 O ILE A 63 5.462 4.355 -4.158 1.00 0.00 O ATOM 813 CB ILE A 63 7.190 3.127 -6.697 1.00 0.02 C ATOM 814 CG1 ILE A 63 8.018 1.913 -7.112 1.00 0.04 C ATOM 815 CG2 ILE A 63 8.064 4.148 -5.974 1.00 0.06 C ATOM 816 CD1 ILE A 63 9.190 2.257 -8.001 1.00 0.07 C ATOM 0 H ILE A 63 5.255 1.746 -7.527 1.00 0.00 H new ATOM 0 HA ILE A 63 6.421 2.118 -4.972 1.00 0.00 H new ATOM 0 HB ILE A 63 6.788 3.599 -7.593 1.00 0.02 H new ATOM 0 HG12 ILE A 63 8.386 1.411 -6.217 1.00 0.04 H new ATOM 0 HG13 ILE A 63 7.373 1.204 -7.632 1.00 0.04 H new ATOM 0 HG21 ILE A 63 8.890 4.443 -6.621 1.00 0.06 H new ATOM 0 HG22 ILE A 63 7.467 5.025 -5.724 1.00 0.06 H new ATOM 0 HG23 ILE A 63 8.460 3.706 -5.060 1.00 0.06 H new ATOM 0 HD11 ILE A 63 9.733 1.347 -8.256 1.00 0.07 H new ATOM 0 HD12 ILE A 63 8.828 2.731 -8.913 1.00 0.07 H new ATOM 0 HD13 ILE A 63 9.856 2.941 -7.476 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 3.612 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 6.091 -3.588 1.00 0.00 O ATOM 832 CB ASP A 64 2.710 6.142 -6.928 1.00 0.02 C ATOM 833 CG ASP A 64 2.078 7.494 -6.669 1.00 0.76 C ATOM 834 OD1 ASP A 64 2.697 8.522 -7.027 1.00 1.09 O1- ATOM 835 OD2 ASP A 64 0.966 7.545 -6.107 1.00 1.32 O ATOM 0 H ASP A 64 4.228 4.168 -7.089 1.00 0.00 H new ATOM 0 HA ASP A 64 4.279 6.526 -5.554 1.00 0.00 H new ATOM 0 HB2 ASP A 64 3.294 6.186 -7.848 1.00 0.02 H new ATOM 0 HB3 ASP A 64 1.926 5.401 -7.083 1.00 0.02 H new ATOM 840 N MET A 65 2.125 4.149 -4.579 1.00 0.00 N ATOM 841 CA MET A 65 1.289 3.665 -3.459 1.00 0.00 C ATOM 842 C MET A 65 2.144 3.502 -2.178 1.00 0.00 C ATOM 843 O MET A 65 1.686 3.820 -1.075 1.00 0.00 O ATOM 844 CB MET A 65 0.632 2.332 -3.823 1.00 0.07 C ATOM 845 CG MET A 65 -0.295 1.789 -2.746 1.00 1.15 C ATOM 846 SD MET A 65 -1.661 2.905 -2.370 1.00 1.82 S ATOM 847 CE MET A 65 -2.495 2.977 -3.954 1.00 2.28 C ATOM 0 H MET A 65 2.166 3.509 -5.373 1.00 0.00 H new ATOM 0 HA MET A 65 0.509 4.402 -3.268 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.067 2.457 -4.747 1.00 0.07 H new ATOM 0 HB3 MET A 65 1.411 1.596 -4.023 1.00 0.07 H new ATOM 0 HG2 MET A 65 -0.696 0.828 -3.069 1.00 1.15 H new ATOM 0 HG3 MET A 65 0.279 1.606 -1.838 1.00 1.15 H new ATOM 0 HE1 MET A 65 -3.509 3.352 -3.815 1.00 2.28 H new ATOM 0 HE2 MET A 65 -1.950 3.644 -4.622 1.00 2.28 H new ATOM 0 HE3 MET A 65 -2.534 1.979 -4.390 1.00 2.28 H new ATOM 857 N ALA A 66 3.376 3.012 -2.331 1.00 0.00 N ATOM 858 CA ALA A 66 4.289 2.826 -1.191 1.00 0.00 C ATOM 859 C ALA A 66 4.581 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 5.576 2.145 -1.633 1.00 0.00 C ATOM 0 H ALA A 66 3.768 2.736 -3.231 1.00 0.00 H new ATOM 0 HA ALA A 66 3.826 2.181 -0.445 1.00 0.00 H new ATOM 0 HB1 ALA A 66 6.234 2.019 -0.774 1.00 0.00 H new ATOM 0 HB2 ALA A 66 5.343 1.169 -2.059 1.00 0.00 H new ATOM 0 HB3 ALA A 66 6.073 2.759 -2.384 1.00 0.00 H new ATOM 867 N PHE A 67 4.921 5.201 -1.419 1.00 0.00 N ATOM 868 CA PHE A 67 5.206 6.548 -0.922 1.00 0.00 C ATOM 869 C PHE A 67 3.953 7.122 -0.242 1.00 0.00 C ATOM 870 O PHE A 67 4.049 7.753 0.808 1.00 0.00 O ATOM 871 CB PHE A 67 5.669 7.465 -2.059 1.00 0.02 C ATOM 872 CG PHE A 67 6.042 8.844 -1.593 1.00 0.69 C ATOM 873 CD1 PHE A 67 7.159 9.042 -0.797 1.00 0.79 C ATOM 874 CD2 PHE A 67 5.273 9.942 -1.946 1.00 1.48 C ATOM 875 CE1 PHE A 67 7.501 10.307 -0.363 1.00 1.35 C ATOM 876 CE2 PHE A 67 5.612 11.210 -1.514 1.00 2.10 C ATOM 877 CZ PHE A 67 6.726 11.393 -0.721 1.00 1.97 C ATOM 0 H PHE A 67 5.004 5.091 -2.430 1.00 0.00 H new ATOM 0 HA PHE A 67 6.014 6.489 -0.193 1.00 0.00 H new ATOM 0 HB2 PHE A 67 6.527 7.012 -2.556 1.00 0.02 H new ATOM 0 HB3 PHE A 67 4.875 7.542 -2.801 1.00 0.02 H new ATOM 0 HD1 PHE A 67 7.769 8.197 -0.513 1.00 0.79 H new ATOM 0 HD2 PHE A 67 4.399 9.805 -2.566 1.00 1.48 H new ATOM 0 HE1 PHE A 67 8.374 10.448 0.256 1.00 1.35 H new ATOM 0 HE2 PHE A 67 5.005 12.057 -1.797 1.00 2.10 H new ATOM 0 HZ PHE A 67 6.992 12.383 -0.381 1.00 1.97 H new ATOM 887 N GLN A 68 2.787 6.895 -0.843 1.00 0.00 N ATOM 888 CA GLN A 68 1.539 7.392 -0.288 1.00 0.00 C ATOM 889 C GLN A 68 1.276 6.880 1.128 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 0.380 6.989 -1.206 1.00 0.03 C ATOM 892 CG GLN A 68 -0.910 7.754 -0.957 1.00 1.08 C ATOM 893 CD GLN A 68 -0.801 9.217 -1.341 1.00 1.66 C ATOM 894 OE1 GLN A 68 -0.436 10.065 -0.524 1.00 2.38 O ATOM 895 NE2 GLN A 68 -1.111 9.525 -2.588 1.00 2.32 N ATOM 0 H GLN A 68 2.685 6.371 -1.712 1.00 0.00 H new ATOM 0 HA GLN A 68 1.620 8.477 -0.225 1.00 0.00 H new ATOM 0 HB2 GLN A 68 0.683 7.139 -2.242 1.00 0.03 H new ATOM 0 HB3 GLN A 68 0.187 5.924 -1.081 1.00 0.03 H new ATOM 0 HG2 GLN A 68 -1.718 7.292 -1.524 1.00 1.08 H new ATOM 0 HG3 GLN A 68 -1.176 7.677 0.097 1.00 1.08 H new ATOM 0 HE21 GLN A 68 -1.409 8.795 -3.235 1.00 2.32 H new ATOM 0 HE22 GLN A 68 -1.052 10.493 -2.904 1.00 2.32 H new ATOM 904 N GLN A 69 1.623 5.620 1.370 1.00 0.00 N ATOM 905 CA GLN A 69 1.409 5.014 2.682 1.00 0.00 C ATOM 906 C GLN A 69 2.560 5.101 3.661 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 3.545 2.508 1.00 0.03 C ATOM 909 CG GLN A 69 -0.441 3.254 2.805 1.00 1.01 C ATOM 910 CD GLN A 69 -1.391 4.047 1.932 1.00 1.49 C ATOM 911 OE1 GLN A 69 -1.795 5.154 2.282 1.00 2.11 O ATOM 912 NE2 GLN A 69 -1.759 3.489 0.793 1.00 2.22 N ATOM 0 H GLN A 69 2.051 5.001 0.681 1.00 0.00 H new ATOM 0 HA GLN A 69 0.611 5.609 3.127 1.00 0.00 H new ATOM 0 HB2 GLN A 69 1.245 3.240 1.485 1.00 0.03 H new ATOM 0 HB3 GLN A 69 1.646 2.936 3.164 1.00 0.03 H new ATOM 0 HG2 GLN A 69 -0.630 2.190 2.664 1.00 1.01 H new ATOM 0 HG3 GLN A 69 -0.645 3.479 3.852 1.00 1.01 H new ATOM 0 HE21 GLN A 69 -1.402 2.568 0.537 1.00 2.22 H new ATOM 0 HE22 GLN A 69 -2.400 3.979 0.169 1.00 2.22 H new ATOM 921 N SER A 70 3.666 5.695 3.225 1.00 0.00 N ATOM 922 CA SER A 70 4.876 5.843 4.044 1.00 0.00 C ATOM 923 C SER A 70 4.819 6.858 5.154 1.00 0.00 C ATOM 924 O SER A 70 5.677 6.869 6.046 1.00 0.00 O ATOM 925 CB SER A 70 6.081 6.135 3.146 1.00 0.02 C ATOM 926 OG SER A 70 5.970 7.402 2.518 1.00 1.27 O ATOM 0 H SER A 70 3.754 6.091 2.289 1.00 0.00 H new ATOM 0 HA SER A 70 4.970 4.884 4.554 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.994 6.101 3.740 1.00 0.02 H new ATOM 0 HB3 SER A 70 6.166 5.358 2.386 1.00 0.02 H new ATOM 0 HG SER A 70 5.305 7.354 1.800 1.00 1.27 H new ATOM 932 N GLY A 71 3.818 7.720 5.115 1.00 0.04 N ATOM 933 CA GLY A 71 3.600 8.637 6.212 1.00 0.08 C ATOM 934 C GLY A 71 2.672 8.035 7.242 1.00 0.99 C ATOM 935 O GLY A 71 3.003 7.038 7.886 1.00 1.78 O ATOM 0 H GLY A 71 3.153 7.802 4.346 1.00 0.04 H new ATOM 0 HA2 GLY A 71 4.553 8.887 6.677 1.00 0.08 H new ATOM 0 HA3 GLY A 71 3.176 9.568 5.835 1.00 0.08 H new