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 34 LYS NZ :NH3+ -164:sc= 1.26 (180deg=0) USER MOD Set 1.2: A 37 GLN : amide:sc= 1.02 K(o=2.3,f=-6.3!) USER MOD Single : A 31 THR OG1 : rot 66:sc= 1.08 USER MOD Single : A 38 ASN : amide:sc= 0.929 K(o=0.93,f=-0.092) USER MOD Single : A 39 SER OG : rot 180:sc= 0.00148 USER MOD Single : A 43 GLN : amide:sc= -0.0157 X(o=-0.016,f=-0.48) USER MOD Single : A 44 SER OG : rot 110:sc= -1.49 USER MOD Single : A 48 THR OG1 : rot -150:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -168:sc= -0.0231 (180deg=-0.209) USER MOD Single : A 59 THR OG1 : rot 114:sc= 1.29 USER MOD Single : A 65 MET CE :methyl 166:sc= -0.0289 (180deg=-0.289) USER MOD Single : A 68 GLN :FLIP amide:sc= 0 F(o=-0.85,f=0) USER MOD Single : A 69 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 70 SER OG : rot 64:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 171 N ARG A 25 0.807 -8.370 -3.954 1.00 0.54 N ATOM 172 CA ARG A 25 1.091 -6.986 -4.298 1.00 0.12 C ATOM 173 C ARG A 25 1.107 -6.124 -3.038 1.00 0.03 C ATOM 174 O ARG A 25 2.067 -5.396 -2.791 1.00 0.07 O ATOM 175 CB ARG A 25 0.047 -6.481 -5.294 1.00 0.57 C ATOM 176 CG ARG A 25 0.351 -5.126 -5.909 1.00 1.18 C ATOM 177 CD ARG A 25 -0.721 -4.753 -6.921 1.00 1.47 C ATOM 178 NE ARG A 25 -0.458 -3.479 -7.586 1.00 2.21 N ATOM 179 CZ ARG A 25 -1.408 -2.730 -8.148 1.00 2.75 C ATOM 180 NH1 ARG A 25 -2.677 -3.121 -8.113 1.00 2.84 N1+ ATOM 181 NH2 ARG A 25 -1.085 -1.593 -8.749 1.00 3.57 N ATOM 0 HA ARG A 25 2.075 -6.922 -4.763 1.00 0.12 H new ATOM 0 HB2 ARG A 25 -0.053 -7.213 -6.095 1.00 0.57 H new ATOM 0 HB3 ARG A 25 -0.918 -6.426 -4.790 1.00 0.57 H new ATOM 0 HG2 ARG A 25 0.403 -4.368 -5.128 1.00 1.18 H new ATOM 0 HG3 ARG A 25 1.327 -5.150 -6.395 1.00 1.18 H new ATOM 0 HD2 ARG A 25 -0.794 -5.540 -7.671 1.00 1.47 H new ATOM 0 HD3 ARG A 25 -1.686 -4.702 -6.418 1.00 1.47 H new ATOM 0 HE ARG A 25 0.505 -3.144 -7.623 1.00 2.21 H new ATOM 0 HH11 ARG A 25 -2.928 -3.997 -7.655 1.00 2.84 H new ATOM 0 HH12 ARG A 25 -3.400 -2.545 -8.544 1.00 2.84 H new ATOM 0 HH21 ARG A 25 -0.111 -1.292 -8.781 1.00 3.57 H new ATOM 0 HH22 ARG A 25 -1.811 -1.019 -9.179 1.00 3.57 H new ATOM 195 N GLU A 26 0.062 -6.247 -2.222 1.00 0.00 N ATOM 196 CA GLU A 26 -0.045 -5.476 -0.958 1.00 0.00 C ATOM 197 C GLU A 26 1.118 -5.772 -0.001 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 -1.377 -5.757 -0.255 1.00 0.04 C ATOM 200 CG GLU A 26 -2.595 -5.283 -1.028 1.00 1.19 C ATOM 201 CD GLU A 26 -2.593 -3.787 -1.263 1.00 1.92 C ATOM 202 OE1 GLU A 26 -3.071 -3.043 -0.383 1.00 2.56 O1- ATOM 203 OE2 GLU A 26 -2.109 -3.349 -2.329 1.00 2.45 O ATOM 0 H GLU A 26 -0.727 -6.868 -2.401 1.00 0.00 H new ATOM 0 HA GLU A 26 0.002 -4.421 -1.230 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.465 -6.829 -0.080 1.00 0.04 H new ATOM 0 HB3 GLU A 26 -1.369 -5.274 0.722 1.00 0.04 H new ATOM 0 HG2 GLU A 26 -2.633 -5.797 -1.988 1.00 1.19 H new ATOM 0 HG3 GLU A 26 -3.497 -5.560 -0.482 1.00 1.19 H new ATOM 210 N PRO A 27 1.441 -7.068 0.246 1.00 0.00 N ATOM 211 CA PRO A 27 2.561 -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 2.580 -8.945 1.146 1.00 0.01 C ATOM 215 CG PRO A 27 1.774 -9.356 -0.038 1.00 0.46 C ATOM 216 CD PRO A 27 0.754 -8.275 -0.249 1.00 0.02 C ATOM 0 HA PRO A 27 2.453 -6.998 2.141 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.599 -9.326 1.079 1.00 0.01 H new ATOM 0 HB3 PRO A 27 2.153 -9.339 2.068 1.00 0.01 H new ATOM 0 HG2 PRO A 27 2.407 -9.471 -0.918 1.00 0.46 H new ATOM 0 HG3 PRO A 27 1.291 -10.318 0.135 1.00 0.46 H new ATOM 0 HD2 PRO A 27 0.478 -8.180 -1.299 1.00 0.02 H new ATOM 0 HD3 PRO A 27 -0.164 -8.473 0.305 1.00 0.02 H new ATOM 224 N LEU A 28 4.024 -6.816 -0.773 1.00 0.00 N ATOM 225 CA LEU A 28 5.239 -6.278 -1.432 1.00 0.00 C ATOM 226 C LEU A 28 5.260 -4.743 -1.197 1.00 0.00 C ATOM 227 O LEU A 28 6.283 -4.183 -0.818 1.00 0.00 O ATOM 228 CB LEU A 28 5.268 -6.621 -2.926 1.00 0.02 C ATOM 229 CG LEU A 28 5.875 -7.990 -3.267 1.00 0.88 C ATOM 230 CD1 LEU A 28 5.103 -9.118 -2.602 1.00 1.71 C ATOM 231 CD2 LEU A 28 5.918 -8.194 -4.772 1.00 1.57 C ATOM 0 H LEU A 28 3.315 -7.159 -1.421 1.00 0.00 H new ATOM 0 HA LEU A 28 6.131 -6.734 -1.002 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.249 -6.586 -3.311 1.00 0.02 H new ATOM 0 HB3 LEU A 28 5.833 -5.850 -3.449 1.00 0.02 H new ATOM 0 HG LEU A 28 6.894 -8.007 -2.881 1.00 0.88 H new ATOM 0 HD11 LEU A 28 5.558 -10.074 -2.863 1.00 1.71 H new ATOM 0 HD12 LEU A 28 5.128 -8.988 -1.520 1.00 1.71 H new ATOM 0 HD13 LEU A 28 4.069 -9.103 -2.945 1.00 1.71 H new ATOM 0 HD21 LEU A 28 6.351 -9.169 -4.995 1.00 1.57 H new ATOM 0 HD22 LEU A 28 4.906 -8.146 -5.175 1.00 1.57 H new ATOM 0 HD23 LEU A 28 6.528 -7.414 -5.228 1.00 1.57 H new ATOM 243 N ILE A 29 4.127 -4.088 -1.423 1.00 0.01 N ATOM 244 CA ILE A 29 3.979 -2.645 -1.220 1.00 0.01 C ATOM 245 C ILE A 29 4.326 -2.363 0.272 1.00 0.00 C ATOM 246 O ILE A 29 5.054 -1.433 0.592 1.00 0.00 O ATOM 247 CB ILE A 29 2.553 -2.146 -1.547 1.00 0.06 C ATOM 248 CG1 ILE A 29 2.259 -2.330 -3.040 1.00 0.43 C ATOM 249 CG2 ILE A 29 2.392 -0.685 -1.147 1.00 0.43 C ATOM 250 CD1 ILE A 29 0.856 -1.932 -3.442 1.00 1.07 C ATOM 0 H ILE A 29 3.277 -4.544 -1.755 1.00 0.01 H new ATOM 0 HA ILE A 29 4.645 -2.109 -1.896 1.00 0.01 H new ATOM 0 HB ILE A 29 1.838 -2.737 -0.975 1.00 0.06 H new ATOM 0 HG12 ILE A 29 2.972 -1.741 -3.616 1.00 0.43 H new ATOM 0 HG13 ILE A 29 2.420 -3.375 -3.306 1.00 0.43 H new ATOM 0 HG21 ILE A 29 1.382 -0.352 -1.385 1.00 0.43 H new ATOM 0 HG22 ILE A 29 2.566 -0.580 -0.076 1.00 0.43 H new ATOM 0 HG23 ILE A 29 3.113 -0.077 -1.693 1.00 0.43 H new ATOM 0 HD11 ILE A 29 0.725 -2.091 -4.512 1.00 1.07 H new ATOM 0 HD12 ILE A 29 0.135 -2.539 -2.894 1.00 1.07 H new ATOM 0 HD13 ILE A 29 0.696 -0.879 -3.209 1.00 1.07 H new ATOM 262 N ALA A 30 3.784 -3.196 1.174 1.00 0.00 N ATOM 263 CA ALA A 30 4.038 -3.054 2.617 1.00 0.00 C ATOM 264 C ALA A 30 5.562 -3.132 2.880 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 3.303 -4.129 3.402 1.00 0.01 C ATOM 0 H ALA A 30 3.169 -3.973 0.931 1.00 0.00 H new ATOM 0 HA ALA A 30 3.666 -2.085 2.951 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.505 -4.005 4.466 1.00 0.01 H new ATOM 0 HB2 ALA A 30 2.231 -4.041 3.223 1.00 0.01 H new ATOM 0 HB3 ALA A 30 3.645 -5.113 3.080 1.00 0.01 H new ATOM 272 N THR A 31 6.248 -4.052 2.196 1.00 0.00 N ATOM 273 CA THR A 31 7.702 -4.220 2.343 1.00 0.00 C ATOM 274 C THR A 31 8.403 -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 8.202 -5.447 1.559 1.00 0.08 C ATOM 277 OG1 THR A 31 7.479 -6.614 1.978 1.00 0.99 O ATOM 278 CG2 THR A 31 9.689 -5.670 1.776 1.00 1.09 C ATOM 0 H THR A 31 5.820 -4.696 1.531 1.00 0.00 H new ATOM 0 HA THR A 31 7.938 -4.385 3.394 1.00 0.00 H new ATOM 0 HB THR A 31 8.033 -5.264 0.498 1.00 0.08 H new ATOM 0 HG1 THR A 31 6.537 -6.525 1.722 1.00 0.99 H new ATOM 0 HG21 THR A 31 10.012 -6.543 1.210 1.00 1.09 H new ATOM 0 HG22 THR A 31 10.242 -4.793 1.438 1.00 1.09 H new ATOM 0 HG23 THR A 31 9.881 -5.834 2.836 1.00 1.09 H new ATOM 286 N ALA A 32 7.920 -2.406 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 9.125 0.892 1.151 1.00 0.00 O ATOM 290 CB ALA A 32 7.812 -0.892 -1.223 1.00 0.00 C ATOM 0 H ALA A 32 7.142 -2.807 0.188 1.00 0.00 H new ATOM 0 HA ALA A 32 9.540 -1.322 -0.057 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.234 0.018 -1.649 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.988 -1.726 -1.903 1.00 0.00 H new ATOM 0 HB3 ALA A 32 6.739 -0.762 -1.078 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 6.889 1.094 2.784 1.00 0.00 C ATOM 298 C VAL A 33 7.980 1.044 3.892 1.00 0.00 C ATOM 299 O VAL A 33 8.516 2.083 4.285 1.00 0.00 O ATOM 300 CB VAL A 33 5.485 0.967 3.422 1.00 0.01 C ATOM 301 CG1 VAL A 33 5.273 2.034 4.487 1.00 0.03 C ATOM 302 CG2 VAL A 33 4.401 1.063 2.359 1.00 0.02 C ATOM 0 H VAL A 33 6.437 -0.696 1.773 1.00 0.00 H new ATOM 0 HA VAL A 33 6.912 2.047 2.256 1.00 0.00 H new ATOM 0 HB VAL A 33 5.421 -0.012 3.898 1.00 0.01 H new ATOM 0 HG11 VAL A 33 4.279 1.923 4.920 1.00 0.03 H new ATOM 0 HG12 VAL A 33 6.024 1.922 5.269 1.00 0.03 H new ATOM 0 HG13 VAL A 33 5.364 3.022 4.035 1.00 0.03 H new ATOM 0 HG21 VAL A 33 3.422 0.971 2.829 1.00 0.02 H new ATOM 0 HG22 VAL A 33 4.472 2.026 1.853 1.00 0.02 H new ATOM 0 HG23 VAL A 33 4.532 0.261 1.633 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 9.319 -0.366 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 11.433 0.757 5.645 1.00 0.00 O ATOM 316 CB LYS A 34 9.383 -1.844 5.831 1.00 0.03 C ATOM 317 CG LYS A 34 10.131 -2.115 7.132 1.00 1.12 C ATOM 318 CD LYS A 34 9.307 -1.746 8.364 1.00 1.73 C ATOM 319 CE LYS A 34 9.236 -0.242 8.587 1.00 2.35 C ATOM 320 NZ LYS A 34 8.469 0.107 9.813 1.00 3.06 N1+ ATOM 0 H LYS A 34 7.865 -1.031 4.052 1.00 0.00 H new ATOM 0 HA LYS A 34 9.047 0.213 6.315 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.367 -2.227 5.924 1.00 0.03 H new ATOM 0 HB3 LYS A 34 9.862 -2.404 5.028 1.00 0.03 H new ATOM 0 HG2 LYS A 34 10.400 -3.170 7.181 1.00 1.12 H new ATOM 0 HG3 LYS A 34 11.062 -1.548 7.138 1.00 1.12 H new ATOM 0 HD2 LYS A 34 8.297 -2.142 8.254 1.00 1.73 H new ATOM 0 HD3 LYS A 34 9.742 -2.221 9.244 1.00 1.73 H new ATOM 0 HE2 LYS A 34 10.246 0.160 8.665 1.00 2.35 H new ATOM 0 HE3 LYS A 34 8.771 0.231 7.722 1.00 2.35 H new ATOM 0 HZ1 LYS A 34 8.212 1.115 9.787 1.00 3.06 H new ATOM 0 HZ2 LYS A 34 7.604 -0.469 9.857 1.00 3.06 H new ATOM 0 HZ3 LYS A 34 9.053 -0.080 10.653 1.00 3.06 H new ATOM 334 N PHE A 35 10.949 -0.221 3.661 1.00 0.00 N ATOM 335 CA PHE A 35 12.187 0.168 3.000 1.00 0.00 C ATOM 336 C PHE A 35 12.263 1.719 2.992 1.00 0.00 C ATOM 337 O PHE A 35 13.263 2.292 3.426 1.00 0.00 O ATOM 338 CB PHE A 35 12.219 -0.393 1.573 1.00 0.02 C ATOM 339 CG PHE A 35 13.398 0.054 0.753 1.00 0.15 C ATOM 340 CD1 PHE A 35 14.673 -0.420 1.017 1.00 0.28 C ATOM 341 CD2 PHE A 35 13.223 0.945 -0.295 1.00 0.32 C ATOM 342 CE1 PHE A 35 15.750 -0.014 0.251 1.00 0.39 C ATOM 343 CE2 PHE A 35 14.295 1.352 -1.064 1.00 0.43 C ATOM 344 CZ PHE A 35 15.560 0.871 -0.791 1.00 0.43 C ATOM 0 H PHE A 35 10.320 -0.767 3.072 1.00 0.00 H new ATOM 0 HA PHE A 35 13.048 -0.236 3.532 1.00 0.00 H new ATOM 0 HB2 PHE A 35 12.220 -1.482 1.624 1.00 0.02 H new ATOM 0 HB3 PHE A 35 11.303 -0.099 1.060 1.00 0.02 H new ATOM 0 HD1 PHE A 35 14.827 -1.114 1.830 1.00 0.28 H new ATOM 0 HD2 PHE A 35 12.236 1.325 -0.512 1.00 0.32 H new ATOM 0 HE1 PHE A 35 16.739 -0.389 0.468 1.00 0.39 H new ATOM 0 HE2 PHE A 35 14.144 2.046 -1.878 1.00 0.43 H new ATOM 0 HZ PHE A 35 16.400 1.187 -1.392 1.00 0.43 H new ATOM 354 N LEU A 36 11.204 2.375 2.508 1.00 0.00 N ATOM 355 CA LEU A 36 11.137 3.846 2.433 1.00 0.00 C ATOM 356 C LEU A 36 11.176 4.557 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 9.881 4.272 1.670 1.00 0.02 C ATOM 359 CG LEU A 36 9.849 3.867 0.194 1.00 0.86 C ATOM 360 CD1 LEU A 36 8.554 4.325 -0.454 1.00 1.51 C ATOM 361 CD2 LEU A 36 11.047 4.443 -0.546 1.00 1.55 C ATOM 0 H LEU A 36 10.369 1.907 2.157 1.00 0.00 H new ATOM 0 HA LEU A 36 12.042 4.151 1.907 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.010 3.844 2.167 1.00 0.02 H new ATOM 0 HB3 LEU A 36 9.785 5.356 1.735 1.00 0.02 H new ATOM 0 HG LEU A 36 9.900 2.780 0.135 1.00 0.86 H new ATOM 0 HD11 LEU A 36 8.548 4.029 -1.503 1.00 1.51 H new ATOM 0 HD12 LEU A 36 7.709 3.865 0.058 1.00 1.51 H new ATOM 0 HD13 LEU A 36 8.475 5.410 -0.383 1.00 1.51 H new ATOM 0 HD21 LEU A 36 11.006 4.144 -1.593 1.00 1.55 H new ATOM 0 HD22 LEU A 36 11.028 5.531 -0.478 1.00 1.55 H new ATOM 0 HD23 LEU A 36 11.967 4.068 -0.097 1.00 1.55 H new ATOM 373 N GLN A 37 10.800 3.851 4.840 1.00 0.00 N ATOM 374 CA GLN A 37 10.804 4.429 6.184 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 12.402 4.823 7.955 1.00 0.00 O ATOM 377 CB GLN A 37 9.688 3.795 7.015 1.00 0.04 C ATOM 378 CG GLN A 37 9.214 4.663 8.169 1.00 1.15 C ATOM 379 CD GLN A 37 8.192 3.961 9.038 1.00 1.62 C ATOM 380 OE1 GLN A 37 8.235 2.743 9.208 1.00 2.24 O ATOM 381 NE2 GLN A 37 7.253 4.716 9.580 1.00 2.28 N ATOM 0 H GLN A 37 10.489 2.880 4.798 1.00 0.00 H new ATOM 0 HA GLN A 37 10.635 5.502 6.087 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.841 3.578 6.364 1.00 0.04 H new ATOM 0 HB3 GLN A 37 10.039 2.841 7.410 1.00 0.04 H new ATOM 0 HG2 GLN A 37 10.070 4.950 8.780 1.00 1.15 H new ATOM 0 HG3 GLN A 37 8.781 5.582 7.775 1.00 1.15 H new ATOM 0 HE21 GLN A 37 7.250 5.723 9.416 1.00 2.28 H new ATOM 0 HE22 GLN A 37 6.531 4.292 10.162 1.00 2.28 H new ATOM 390 N ASN A 38 13.034 3.421 6.300 1.00 0.00 N ATOM 391 CA ASN A 38 14.366 3.138 6.872 1.00 0.00 C ATOM 392 C ASN A 38 15.242 4.375 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 15.064 2.008 6.111 1.00 0.03 C ATOM 395 CG ASN A 38 14.922 0.663 6.800 1.00 0.88 C ATOM 396 OD1 ASN A 38 15.751 0.286 7.630 1.00 1.66 O ATOM 397 ND2 ASN A 38 13.873 -0.072 6.469 1.00 1.27 N ATOM 0 H ASN A 38 12.849 2.939 5.420 1.00 0.00 H new ATOM 0 HA ASN A 38 14.210 2.819 7.902 1.00 0.00 H new ATOM 0 HB2 ASN A 38 14.649 1.942 5.105 1.00 0.03 H new ATOM 0 HB3 ASN A 38 16.122 2.247 6.004 1.00 0.03 H new ATOM 0 HD21 ASN A 38 13.730 -0.983 6.905 1.00 1.27 H new ATOM 0 HD22 ASN A 38 13.207 0.272 5.778 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 16.761 5.790 8.204 1.00 0.00 C ATOM 406 C SER A 39 17.855 5.966 7.171 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 17.377 5.743 9.602 1.00 0.02 C ATOM 409 OG SER A 39 17.939 4.467 9.867 1.00 1.29 O ATOM 0 H SER A 39 15.835 4.018 8.851 1.00 0.00 H new ATOM 0 HA SER A 39 16.113 6.655 8.066 1.00 0.00 H new ATOM 0 HB2 SER A 39 18.147 6.509 9.690 1.00 0.02 H new ATOM 0 HB3 SER A 39 16.615 5.971 10.347 1.00 0.02 H new ATOM 0 HG SER A 39 18.329 4.461 10.766 1.00 1.29 H new ATOM 415 N ARG A 40 18.564 4.884 6.868 1.00 0.00 N ATOM 416 CA ARG A 40 19.644 4.923 5.883 1.00 0.00 C ATOM 417 C ARG A 40 19.072 5.182 4.491 1.00 0.00 C ATOM 418 O ARG A 40 19.624 5.964 3.720 1.00 0.00 O ATOM 419 CB ARG A 40 20.474 3.640 5.902 1.00 0.04 C ATOM 420 CG ARG A 40 21.257 3.427 7.190 1.00 0.70 C ATOM 421 CD ARG A 40 22.446 2.498 6.978 1.00 1.41 C ATOM 422 NE ARG A 40 23.468 3.109 6.125 1.00 2.12 N ATOM 423 CZ ARG A 40 24.601 2.508 5.744 1.00 3.08 C ATOM 424 NH1 ARG A 40 24.839 1.242 6.066 1.00 3.56 N1+ ATOM 425 NH2 ARG A 40 25.484 3.171 5.007 1.00 3.96 N ATOM 0 H ARG A 40 18.412 3.968 7.289 1.00 0.00 H new ATOM 0 HA ARG A 40 20.314 5.741 6.148 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.811 2.789 5.747 1.00 0.04 H new ATOM 0 HB3 ARG A 40 21.171 3.658 5.064 1.00 0.04 H new ATOM 0 HG2 ARG A 40 21.608 4.388 7.566 1.00 0.70 H new ATOM 0 HG3 ARG A 40 20.599 3.008 7.951 1.00 0.70 H new ATOM 0 HD2 ARG A 40 22.884 2.242 7.943 1.00 1.41 H new ATOM 0 HD3 ARG A 40 22.104 1.567 6.526 1.00 1.41 H new ATOM 0 HE ARG A 40 23.304 4.061 5.798 1.00 2.12 H new ATOM 0 HH11 ARG A 40 24.154 0.717 6.610 1.00 3.56 H new ATOM 0 HH12 ARG A 40 25.707 0.795 5.770 1.00 3.56 H new ATOM 0 HH21 ARG A 40 25.298 4.136 4.733 1.00 3.96 H new ATOM 0 HH22 ARG A 40 26.349 2.716 4.715 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 4.667 2.888 1.00 0.00 C ATOM 441 C VAL A 41 16.862 6.105 2.636 1.00 0.00 C ATOM 442 O VAL A 41 17.040 6.626 1.534 1.00 0.00 O ATOM 443 CB VAL A 41 16.076 3.751 2.777 1.00 0.03 C ATOM 444 CG1 VAL A 41 15.330 3.984 1.470 1.00 0.06 C ATOM 445 CG2 VAL A 41 16.488 2.301 2.897 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 18.054 4.387 2.141 1.00 0.00 H new ATOM 0 HB VAL A 41 15.400 3.996 3.596 1.00 0.03 H new ATOM 0 HG11 VAL A 41 14.465 3.323 1.422 1.00 0.06 H new ATOM 0 HG12 VAL A 41 14.998 5.021 1.421 1.00 0.06 H new ATOM 0 HG13 VAL A 41 15.993 3.775 0.630 1.00 0.06 H new ATOM 0 HG21 VAL A 41 15.607 1.665 2.817 1.00 0.10 H new ATOM 0 HG22 VAL A 41 17.188 2.054 2.098 1.00 0.10 H new ATOM 0 HG23 VAL A 41 16.967 2.138 3.862 1.00 0.10 H new ATOM 455 N ARG A 42 16.288 6.739 3.655 1.00 0.00 N ATOM 456 CA ARG A 42 15.810 8.122 3.544 1.00 0.00 C ATOM 457 C ARG A 42 16.912 9.133 3.251 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 15.052 8.521 4.812 1.00 0.05 C ATOM 460 CG ARG A 42 13.793 7.701 5.041 1.00 1.16 C ATOM 461 CD ARG A 42 13.005 8.193 6.242 1.00 1.46 C ATOM 462 NE ARG A 42 12.426 9.517 6.018 1.00 2.00 N ATOM 463 CZ ARG A 42 12.182 10.395 6.989 1.00 2.62 C ATOM 464 NH1 ARG A 42 12.505 10.106 8.245 1.00 2.86 N1+ ATOM 465 NH2 ARG A 42 11.632 11.567 6.700 1.00 3.47 N ATOM 0 H ARG A 42 16.140 6.318 4.572 1.00 0.00 H new ATOM 0 HA ARG A 42 15.141 8.144 2.684 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.712 8.409 5.672 1.00 0.05 H new ATOM 0 HB3 ARG A 42 14.784 9.576 4.751 1.00 0.05 H new ATOM 0 HG2 ARG A 42 13.164 7.746 4.152 1.00 1.16 H new ATOM 0 HG3 ARG A 42 14.063 6.655 5.188 1.00 1.16 H new ATOM 0 HD2 ARG A 42 12.209 7.484 6.467 1.00 1.46 H new ATOM 0 HD3 ARG A 42 13.658 8.227 7.114 1.00 1.46 H new ATOM 0 HE ARG A 42 12.195 9.784 5.061 1.00 2.00 H new ATOM 0 HH11 ARG A 42 12.940 9.211 8.466 1.00 2.86 H new ATOM 0 HH12 ARG A 42 12.318 10.780 8.988 1.00 2.86 H new ATOM 0 HH21 ARG A 42 11.396 11.795 5.734 1.00 3.47 H new ATOM 0 HH22 ARG A 42 11.445 12.240 7.443 1.00 3.47 H new ATOM 479 N GLN A 43 18.162 8.722 3.449 1.00 0.00 N ATOM 480 CA GLN A 43 19.302 9.598 3.203 1.00 0.00 C ATOM 481 C GLN A 43 19.652 9.680 1.718 1.00 0.00 C ATOM 482 O GLN A 43 20.324 10.618 1.279 1.00 0.00 O ATOM 483 CB GLN A 43 20.510 9.104 4.012 1.00 0.03 C ATOM 484 CG GLN A 43 21.781 9.920 3.809 1.00 1.21 C ATOM 485 CD GLN A 43 21.627 11.376 4.208 1.00 1.79 C ATOM 486 OE1 GLN A 43 20.848 11.713 5.097 1.00 2.41 O ATOM 487 NE2 GLN A 43 22.368 12.248 3.545 1.00 2.48 N ATOM 0 H GLN A 43 18.410 7.789 3.779 1.00 0.00 H new ATOM 0 HA GLN A 43 19.031 10.604 3.523 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.251 9.115 5.071 1.00 0.03 H new ATOM 0 HB3 GLN A 43 20.712 8.067 3.744 1.00 0.03 H new ATOM 0 HG2 GLN A 43 22.588 9.474 4.390 1.00 1.21 H new ATOM 0 HG3 GLN A 43 22.076 9.866 2.761 1.00 1.21 H new ATOM 0 HE21 GLN A 43 23.002 11.926 2.814 1.00 2.48 H new ATOM 0 HE22 GLN A 43 22.305 13.242 3.765 1.00 2.48 H new ATOM 496 N SER A 44 19.193 8.697 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 18.525 9.548 -1.272 1.00 0.00 C ATOM 499 O SER A 44 17.390 9.779 -0.844 1.00 0.00 O ATOM 500 CB SER A 44 19.379 7.219 -0.948 1.00 0.04 C ATOM 501 OG SER A 44 19.781 7.072 -2.292 1.00 0.95 O ATOM 0 H SER A 44 18.631 7.918 1.293 1.00 0.00 H new ATOM 0 HA SER A 44 20.472 9.059 -0.645 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.004 6.591 -0.313 1.00 0.04 H new ATOM 0 HB3 SER A 44 18.354 6.866 -0.836 1.00 0.04 H new ATOM 0 HG SER A 44 20.635 6.593 -2.327 1.00 0.95 H new ATOM 507 N PRO A 45 18.974 10.058 -2.441 1.00 0.00 N ATOM 508 CA PRO A 45 18.121 10.904 -3.260 1.00 0.00 C ATOM 509 C PRO A 45 16.836 10.161 -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 18.971 11.188 -4.502 1.00 0.00 C ATOM 512 CG PRO A 45 20.377 10.981 -4.056 1.00 0.02 C ATOM 513 CD PRO A 45 20.326 9.906 -3.009 1.00 0.01 C ATOM 0 HA PRO A 45 17.808 11.813 -2.746 1.00 0.00 H new ATOM 0 HB2 PRO A 45 18.713 10.516 -5.320 1.00 0.00 H new ATOM 0 HB3 PRO A 45 18.816 12.205 -4.863 1.00 0.00 H new ATOM 0 HG2 PRO A 45 21.011 10.683 -4.891 1.00 0.02 H new ATOM 0 HG3 PRO A 45 20.797 11.901 -3.650 1.00 0.02 H new ATOM 0 HD2 PRO A 45 20.473 8.916 -3.440 1.00 0.01 H new ATOM 0 HD3 PRO A 45 21.099 10.043 -2.253 1.00 0.01 H new ATOM 521 N LEU A 46 15.751 10.912 -3.785 1.00 0.00 N ATOM 522 CA LEU A 46 14.464 10.344 -4.152 1.00 0.00 C ATOM 523 C LEU A 46 14.556 9.406 -5.368 1.00 0.00 C ATOM 524 O LEU A 46 14.077 8.271 -5.305 1.00 0.00 O ATOM 525 CB LEU A 46 13.447 11.465 -4.410 1.00 0.03 C ATOM 526 CG LEU A 46 11.984 11.019 -4.549 1.00 1.24 C ATOM 527 CD1 LEU A 46 11.055 12.147 -4.143 1.00 2.00 C ATOM 528 CD2 LEU A 46 11.674 10.583 -5.976 1.00 1.95 C ATOM 0 H LEU A 46 15.739 11.923 -3.649 1.00 0.00 H new ATOM 0 HA LEU A 46 14.128 9.736 -3.312 1.00 0.00 H new ATOM 0 HB2 LEU A 46 13.512 12.184 -3.594 1.00 0.03 H new ATOM 0 HB3 LEU A 46 13.736 11.990 -5.321 1.00 0.03 H new ATOM 0 HG LEU A 46 11.828 10.165 -3.889 1.00 1.24 H new ATOM 0 HD11 LEU A 46 10.020 11.821 -4.245 1.00 2.00 H new ATOM 0 HD12 LEU A 46 11.248 12.422 -3.106 1.00 2.00 H new ATOM 0 HD13 LEU A 46 11.228 13.010 -4.786 1.00 2.00 H new ATOM 0 HD21 LEU A 46 10.631 10.273 -6.043 1.00 1.95 H new ATOM 0 HD22 LEU A 46 11.850 11.416 -6.657 1.00 1.95 H new ATOM 0 HD23 LEU A 46 12.319 9.748 -6.250 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 -7.684 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 15.615 6.732 -8.062 1.00 0.00 O ATOM 544 CB ALA A 47 16.115 9.862 -8.720 1.00 0.01 C ATOM 0 H ALA A 47 15.572 10.816 -6.516 1.00 0.00 H new ATOM 0 HA ALA A 47 14.311 8.892 -8.062 1.00 0.00 H new ATOM 0 HB1 ALA A 47 16.218 9.263 -9.625 1.00 0.01 H new ATOM 0 HB2 ALA A 47 15.597 10.791 -8.957 1.00 0.01 H new ATOM 0 HB3 ALA A 47 17.104 10.089 -8.321 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 17.671 6.527 -6.093 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 -5.684 1.00 0.00 O ATOM 554 CB THR A 48 18.846 6.876 -5.165 1.00 0.02 C ATOM 555 OG1 THR A 48 19.526 8.037 -5.663 1.00 0.11 O ATOM 556 CG2 THR A 48 19.828 5.714 -5.081 1.00 0.13 C ATOM 0 H THR A 48 17.191 8.569 -5.981 1.00 0.00 H new ATOM 0 HA THR A 48 18.081 6.078 -6.997 1.00 0.00 H new ATOM 0 HB THR A 48 18.452 7.077 -4.169 1.00 0.02 H new ATOM 0 HG1 THR A 48 20.473 7.994 -5.414 1.00 0.11 H new ATOM 0 HG21 THR A 48 20.652 5.981 -4.420 1.00 0.13 H new ATOM 0 HG22 THR A 48 19.318 4.834 -4.688 1.00 0.13 H new ATOM 0 HG23 THR A 48 20.217 5.494 -6.075 1.00 0.13 H new ATOM 564 N ARG A 49 15.885 6.029 -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 -4.773 1.00 0.00 C ATOM 567 O ARG A 49 13.605 3.387 -4.702 1.00 0.00 O ATOM 568 CB ARG A 49 14.148 6.020 -2.738 1.00 0.04 C ATOM 569 CG ARG A 49 15.001 6.968 -1.908 1.00 0.59 C ATOM 570 CD ARG A 49 14.140 7.747 -0.921 1.00 0.63 C ATOM 571 NE ARG A 49 14.780 8.982 -0.469 1.00 1.10 N ATOM 572 CZ ARG A 49 14.112 10.030 0.019 1.00 1.25 C ATOM 573 NH1 ARG A 49 12.793 9.965 0.185 1.00 1.08 N1+ ATOM 574 NH2 ARG A 49 14.764 11.137 0.352 1.00 2.30 N ATOM 0 H ARG A 49 15.841 7.019 -4.265 1.00 0.00 H new ATOM 0 HA ARG A 49 15.476 4.410 -3.263 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.383 6.600 -3.253 1.00 0.04 H new ATOM 0 HB3 ARG A 49 13.630 5.337 -2.065 1.00 0.04 H new ATOM 0 HG2 ARG A 49 15.760 6.403 -1.368 1.00 0.59 H new ATOM 0 HG3 ARG A 49 15.527 7.661 -2.565 1.00 0.59 H new ATOM 0 HD2 ARG A 49 13.185 7.987 -1.388 1.00 0.63 H new ATOM 0 HD3 ARG A 49 13.923 7.118 -0.058 1.00 0.63 H new ATOM 0 HE ARG A 49 15.796 9.046 -0.530 1.00 1.10 H new ATOM 0 HH11 ARG A 49 12.289 9.113 -0.061 1.00 1.08 H new ATOM 0 HH12 ARG A 49 12.286 10.767 0.558 1.00 1.08 H new ATOM 0 HH21 ARG A 49 15.776 11.188 0.235 1.00 2.30 H new ATOM 0 HH22 ARG A 49 14.253 11.937 0.725 1.00 2.30 H new ATOM 588 N ARG A 50 13.384 5.391 -5.693 1.00 0.00 N ATOM 589 CA ARG A 50 12.424 4.896 -6.679 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 11.863 6.063 -7.501 1.00 0.06 C ATOM 593 CG ARG A 50 10.639 5.715 -8.345 1.00 1.20 C ATOM 594 CD ARG A 50 11.010 5.058 -9.667 1.00 1.36 C ATOM 595 NE ARG A 50 11.879 5.914 -10.472 1.00 1.99 N ATOM 596 CZ ARG A 50 12.235 5.653 -11.727 1.00 2.57 C ATOM 597 NH1 ARG A 50 11.758 4.582 -12.354 1.00 2.76 N1+ ATOM 598 NH2 ARG A 50 13.061 6.477 -12.361 1.00 3.51 N ATOM 0 H ARG A 50 13.608 6.383 -5.777 1.00 0.00 H new ATOM 0 HA ARG A 50 11.594 4.418 -6.158 1.00 0.00 H new ATOM 0 HB2 ARG A 50 11.601 6.875 -6.823 1.00 0.06 H new ATOM 0 HB3 ARG A 50 12.647 6.437 -8.159 1.00 0.06 H new ATOM 0 HG2 ARG A 50 9.990 5.046 -7.780 1.00 1.20 H new ATOM 0 HG3 ARG A 50 10.067 6.622 -8.542 1.00 1.20 H new ATOM 0 HD2 ARG A 50 11.511 4.110 -9.474 1.00 1.36 H new ATOM 0 HD3 ARG A 50 10.103 4.831 -10.227 1.00 1.36 H new ATOM 0 HE ARG A 50 12.236 6.768 -10.043 1.00 1.99 H new ATOM 0 HH11 ARG A 50 11.114 3.954 -11.873 1.00 2.76 H new ATOM 0 HH12 ARG A 50 12.036 4.389 -13.316 1.00 2.76 H new ATOM 0 HH21 ARG A 50 13.419 7.305 -11.886 1.00 3.51 H new ATOM 0 HH22 ARG A 50 13.337 6.282 -13.323 1.00 3.51 H new ATOM 612 N ALA A 51 14.282 4.148 -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 1.922 -8.254 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 16.297 3.893 -9.458 1.00 0.01 C ATOM 0 H ALA A 51 14.766 5.025 -7.888 1.00 0.00 H new ATOM 0 HA ALA A 51 14.381 3.007 -9.812 1.00 0.00 H new ATOM 0 HB1 ALA A 51 16.833 3.202 -10.109 1.00 0.01 H new ATOM 0 HB2 ALA A 51 16.047 4.796 -10.015 1.00 0.01 H new ATOM 0 HB3 ALA A 51 16.928 4.154 -8.608 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 0.789 -6.195 1.00 0.00 C ATOM 624 C PHE A 52 14.748 -0.112 -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 16.514 1.049 -4.790 1.00 0.05 C ATOM 627 CG PHE A 52 17.784 0.276 -4.549 1.00 0.37 C ATOM 628 CD1 PHE A 52 19.006 0.806 -4.933 1.00 0.60 C ATOM 629 CD2 PHE A 52 17.758 -0.990 -3.975 1.00 0.62 C ATOM 630 CE1 PHE A 52 20.176 0.094 -4.749 1.00 0.89 C ATOM 631 CE2 PHE A 52 18.931 -1.703 -3.786 1.00 0.89 C ATOM 632 CZ PHE A 52 20.138 -1.159 -4.175 1.00 0.99 C ATOM 0 H PHE A 52 15.722 2.868 -6.425 1.00 0.00 H new ATOM 0 HA PHE A 52 16.828 0.289 -6.684 1.00 0.00 H new ATOM 0 HB2 PHE A 52 16.699 2.115 -4.655 1.00 0.05 H new ATOM 0 HB3 PHE A 52 15.761 0.761 -4.057 1.00 0.05 H new ATOM 0 HD1 PHE A 52 19.044 1.788 -5.382 1.00 0.60 H new ATOM 0 HD2 PHE A 52 16.815 -1.422 -3.674 1.00 0.62 H new ATOM 0 HE1 PHE A 52 21.120 0.519 -5.055 1.00 0.89 H new ATOM 0 HE2 PHE A 52 18.901 -2.684 -3.335 1.00 0.89 H new ATOM 0 HZ PHE A 52 21.053 -1.715 -4.030 1.00 0.99 H new ATOM 642 N LEU A 53 13.584 0.472 -5.913 1.00 0.00 N ATOM 643 CA LEU A 53 12.321 -0.275 -5.893 1.00 0.00 C ATOM 644 C LEU A 53 11.990 -0.850 -7.289 1.00 0.00 C ATOM 645 O LEU A 53 11.457 -1.963 -7.394 1.00 0.00 O ATOM 646 CB LEU A 53 11.176 0.618 -5.410 1.00 0.02 C ATOM 647 CG LEU A 53 11.250 1.025 -3.938 1.00 0.55 C ATOM 648 CD1 LEU A 53 10.113 1.972 -3.590 1.00 1.25 C ATOM 649 CD2 LEU A 53 11.206 -0.205 -3.044 1.00 1.14 C ATOM 0 H LEU A 53 13.487 1.463 -5.690 1.00 0.00 H new ATOM 0 HA LEU A 53 12.438 -1.107 -5.199 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.157 1.521 -6.020 1.00 0.02 H new ATOM 0 HB3 LEU A 53 10.233 0.098 -5.581 1.00 0.02 H new ATOM 0 HG LEU A 53 12.195 1.542 -3.771 1.00 0.55 H new ATOM 0 HD11 LEU A 53 10.181 2.251 -2.539 1.00 1.25 H new ATOM 0 HD12 LEU A 53 10.183 2.867 -4.209 1.00 1.25 H new ATOM 0 HD13 LEU A 53 9.159 1.478 -3.773 1.00 1.25 H new ATOM 0 HD21 LEU A 53 11.260 0.102 -2.000 1.00 1.14 H new ATOM 0 HD22 LEU A 53 10.276 -0.746 -3.216 1.00 1.14 H new ATOM 0 HD23 LEU A 53 12.051 -0.853 -3.275 1.00 1.14 H new ATOM 661 N LYS A 54 12.303 -0.098 -8.347 1.00 0.00 N ATOM 662 CA LYS A 54 12.043 -0.557 -9.706 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 12.414 -2.767 -10.591 1.00 0.00 O ATOM 665 CB LYS A 54 12.367 0.553 -10.708 1.00 0.04 C ATOM 666 CG LYS A 54 12.257 0.116 -12.159 1.00 1.04 C ATOM 667 CD LYS A 54 12.726 1.204 -13.106 1.00 1.51 C ATOM 668 CE LYS A 54 12.671 0.743 -14.551 1.00 1.91 C ATOM 669 NZ LYS A 54 13.244 1.756 -15.475 1.00 2.46 N1+ ATOM 0 H LYS A 54 12.734 0.825 -8.286 1.00 0.00 H new ATOM 0 HA LYS A 54 10.989 -0.817 -9.799 1.00 0.00 H new ATOM 0 HB2 LYS A 54 11.692 1.392 -10.538 1.00 0.04 H new ATOM 0 HB3 LYS A 54 13.378 0.914 -10.522 1.00 0.04 H new ATOM 0 HG2 LYS A 54 12.852 -0.784 -12.315 1.00 1.04 H new ATOM 0 HG3 LYS A 54 11.222 -0.143 -12.384 1.00 1.04 H new ATOM 0 HD2 LYS A 54 12.103 2.090 -12.981 1.00 1.51 H new ATOM 0 HD3 LYS A 54 13.746 1.493 -12.853 1.00 1.51 H new ATOM 0 HE2 LYS A 54 13.218 -0.194 -14.655 1.00 1.91 H new ATOM 0 HE3 LYS A 54 11.637 0.541 -14.829 1.00 1.91 H new ATOM 0 HZ1 LYS A 54 13.189 1.405 -16.452 1.00 2.46 H new ATOM 0 HZ2 LYS A 54 12.707 2.643 -15.395 1.00 2.46 H new ATOM 0 HZ3 LYS A 54 14.239 1.930 -15.226 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 -9.848 1.00 0.00 C ATOM 685 C LYS A 55 14.634 -4.161 -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 16.555 -2.579 -9.593 1.00 0.04 C ATOM 688 CG LYS A 55 16.944 -2.389 -8.137 1.00 1.16 C ATOM 689 CD LYS A 55 17.651 -3.613 -7.577 1.00 1.85 C ATOM 690 CE LYS A 55 18.899 -3.951 -8.378 1.00 2.58 C ATOM 691 NZ LYS A 55 19.687 -5.043 -7.752 1.00 3.20 N1+ ATOM 0 H LYS A 55 14.619 -1.009 -9.111 1.00 0.00 H new ATOM 0 HA LYS A 55 15.002 -3.197 -10.904 1.00 0.00 H new ATOM 0 HB2 LYS A 55 17.179 -3.365 -10.017 1.00 0.04 H new ATOM 0 HB3 LYS A 55 16.786 -1.662 -10.134 1.00 0.04 H new ATOM 0 HG2 LYS A 55 17.595 -1.520 -8.045 1.00 1.16 H new ATOM 0 HG3 LYS A 55 16.051 -2.183 -7.546 1.00 1.16 H new ATOM 0 HD2 LYS A 55 17.923 -3.433 -6.537 1.00 1.85 H new ATOM 0 HD3 LYS A 55 16.970 -4.464 -7.586 1.00 1.85 H new ATOM 0 HE2 LYS A 55 18.612 -4.245 -9.388 1.00 2.58 H new ATOM 0 HE3 LYS A 55 19.522 -3.061 -8.469 1.00 2.58 H new ATOM 0 HZ1 LYS A 55 20.528 -5.240 -8.331 1.00 3.20 H new ATOM 0 HZ2 LYS A 55 19.984 -4.754 -6.798 1.00 3.20 H new ATOM 0 HZ3 LYS A 55 19.102 -5.900 -7.688 1.00 3.20 H new ATOM 705 N LYS A 56 13.842 -3.918 -8.004 1.00 0.00 N ATOM 706 CA LYS A 56 13.307 -4.972 -7.144 1.00 0.00 C ATOM 707 C LYS A 56 12.035 -5.572 -7.798 1.00 0.00 C ATOM 708 O LYS A 56 11.497 -6.574 -7.309 1.00 0.00 O ATOM 709 CB LYS A 56 12.976 -4.406 -5.757 1.00 0.05 C ATOM 710 CG LYS A 56 12.574 -5.463 -4.741 1.00 0.97 C ATOM 711 CD LYS A 56 12.148 -4.844 -3.420 1.00 1.62 C ATOM 712 CE LYS A 56 11.822 -5.913 -2.388 1.00 2.03 C ATOM 713 NZ LYS A 56 10.754 -6.836 -2.857 1.00 2.62 N1+ ATOM 0 H LYS A 56 13.553 -2.979 -7.730 1.00 0.00 H new ATOM 0 HA LYS A 56 14.054 -5.757 -7.026 1.00 0.00 H new ATOM 0 HB2 LYS A 56 13.844 -3.865 -5.380 1.00 0.05 H new ATOM 0 HB3 LYS A 56 12.166 -3.683 -5.854 1.00 0.05 H new ATOM 0 HG2 LYS A 56 11.756 -6.061 -5.143 1.00 0.97 H new ATOM 0 HG3 LYS A 56 13.411 -6.141 -4.572 1.00 0.97 H new ATOM 0 HD2 LYS A 56 12.945 -4.203 -3.043 1.00 1.62 H new ATOM 0 HD3 LYS A 56 11.276 -4.210 -3.578 1.00 1.62 H new ATOM 0 HE2 LYS A 56 12.722 -6.485 -2.163 1.00 2.03 H new ATOM 0 HE3 LYS A 56 11.507 -5.436 -1.460 1.00 2.03 H new ATOM 0 HZ1 LYS A 56 10.421 -7.415 -2.060 1.00 2.62 H new ATOM 0 HZ2 LYS A 56 9.960 -6.283 -3.239 1.00 2.62 H new ATOM 0 HZ3 LYS A 56 11.133 -7.456 -3.601 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 -4.714 -9.351 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 -4.123 -9.297 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.596 -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 9.089 -3.616 -8.604 1.00 0.00 N ATOM 735 CA LEU A 58 7.859 -2.873 -8.374 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 -1.471 -10.213 1.00 0.00 O ATOM 738 CB LEU A 58 7.913 -2.062 -7.072 1.00 0.02 C ATOM 739 CG LEU A 58 7.898 -2.876 -5.775 1.00 0.31 C ATOM 740 CD1 LEU A 58 9.255 -3.508 -5.509 1.00 1.28 C ATOM 741 CD2 LEU A 58 7.478 -1.998 -4.609 1.00 1.24 C ATOM 0 H LEU A 58 9.919 -3.227 -8.156 1.00 0.00 H new ATOM 0 HA LEU A 58 7.035 -3.580 -8.278 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.816 -1.451 -7.084 1.00 0.02 H new ATOM 0 HB3 LEU A 58 7.065 -1.377 -7.058 1.00 0.02 H new ATOM 0 HG LEU A 58 7.172 -3.681 -5.886 1.00 0.31 H new ATOM 0 HD11 LEU A 58 9.215 -4.080 -4.582 1.00 1.28 H new ATOM 0 HD12 LEU A 58 9.515 -4.172 -6.334 1.00 1.28 H new ATOM 0 HD13 LEU A 58 10.009 -2.726 -5.421 1.00 1.28 H new ATOM 0 HD21 LEU A 58 7.471 -2.588 -3.693 1.00 1.24 H new ATOM 0 HD22 LEU A 58 8.182 -1.172 -4.503 1.00 1.24 H new ATOM 0 HD23 LEU A 58 6.479 -1.602 -4.793 1.00 1.24 H new ATOM 753 N THR A 59 6.381 -1.623 -9.881 1.00 0.00 N ATOM 754 CA THR A 59 6.074 -0.728 -10.984 1.00 0.00 C ATOM 755 C THR A 59 5.927 0.682 -10.360 1.00 0.00 C ATOM 756 O THR A 59 5.821 0.816 -9.135 1.00 0.00 O ATOM 757 CB THR A 59 4.783 -1.145 -11.712 1.00 0.03 C ATOM 758 OG1 THR A 59 4.656 -2.572 -11.681 1.00 1.09 O ATOM 759 CG2 THR A 59 4.798 -0.677 -13.160 1.00 1.12 C ATOM 0 H THR A 59 5.567 -1.985 -9.384 1.00 0.00 H new ATOM 0 HA THR A 59 6.862 -0.754 -11.736 1.00 0.00 H new ATOM 0 HB THR A 59 3.938 -0.681 -11.204 1.00 0.03 H new ATOM 0 HG1 THR A 59 3.876 -2.819 -11.142 1.00 1.09 H new ATOM 0 HG21 THR A 59 3.875 -0.984 -13.651 1.00 1.12 H new ATOM 0 HG22 THR A 59 4.881 0.409 -13.190 1.00 1.12 H new ATOM 0 HG23 THR A 59 5.649 -1.120 -13.677 1.00 1.12 H new ATOM 767 N ASP A 60 5.920 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 3.247 -9.917 1.00 0.00 C ATOM 770 O ASP A 60 4.388 3.976 -8.937 1.00 0.00 O ATOM 771 CB ASP A 60 5.801 4.101 -11.849 1.00 0.03 C ATOM 772 CG ASP A 60 7.191 4.344 -12.400 1.00 1.35 C ATOM 773 OD1 ASP A 60 7.681 3.511 -13.188 1.00 2.18 O1- ATOM 774 OD2 ASP A 60 7.795 5.383 -12.056 1.00 1.89 O ATOM 0 H ASP A 60 6.011 1.644 -12.203 1.00 0.00 H new ATOM 0 HA ASP A 60 6.615 3.299 -10.028 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.158 3.739 -12.651 1.00 0.03 H new ATOM 0 HB3 ASP A 60 5.382 5.048 -11.507 1.00 0.03 H new ATOM 779 N GLU A 61 3.410 2.549 -10.372 1.00 0.00 N ATOM 780 CA GLU A 61 2.089 2.585 -9.736 1.00 0.00 C ATOM 781 C GLU A 61 2.209 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 1.086 1.739 -10.521 1.00 0.03 C ATOM 784 CG GLU A 61 -0.355 1.948 -10.084 1.00 1.28 C ATOM 785 CD GLU A 61 -0.805 3.387 -10.244 1.00 1.80 C ATOM 786 OE1 GLU A 61 -1.071 3.807 -11.390 1.00 2.33 O1- ATOM 787 OE2 GLU A 61 -0.883 4.110 -9.228 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 1.725 3.612 -9.728 1.00 0.00 H new ATOM 0 HB2 GLU A 61 1.174 1.976 -11.581 1.00 0.03 H new ATOM 0 HB3 GLU A 61 1.343 0.686 -10.407 1.00 0.03 H new ATOM 0 HG2 GLU A 61 -1.007 1.299 -10.669 1.00 1.28 H new ATOM 0 HG3 GLU A 61 -0.462 1.651 -9.041 1.00 1.28 H new ATOM 794 N GLU A 62 2.931 0.968 -8.116 1.00 0.00 N ATOM 795 CA GLU A 62 3.145 0.351 -6.796 1.00 0.00 C ATOM 796 C GLU A 62 4.059 1.212 -5.914 1.00 0.00 C ATOM 797 O GLU A 62 3.852 1.316 -4.708 1.00 0.00 O ATOM 798 CB GLU A 62 3.741 -1.054 -6.915 1.00 0.04 C ATOM 799 CG GLU A 62 2.751 -2.115 -7.369 1.00 0.47 C ATOM 800 CD GLU A 62 2.445 -2.044 -8.845 1.00 1.11 C ATOM 801 OE1 GLU A 62 3.152 -2.705 -9.623 1.00 1.65 O ATOM 802 OE2 GLU A 62 1.493 -1.338 -9.229 1.00 1.99 O1- ATOM 0 H GLU A 62 3.385 0.471 -8.883 1.00 0.00 H new ATOM 0 HA GLU A 62 2.163 0.278 -6.329 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.573 -1.025 -7.618 1.00 0.04 H new ATOM 0 HB3 GLU A 62 4.151 -1.346 -5.948 1.00 0.04 H new ATOM 0 HG2 GLU A 62 3.151 -3.101 -7.134 1.00 0.47 H new ATOM 0 HG3 GLU A 62 1.824 -2.004 -6.806 1.00 0.47 H new ATOM 809 N ILE A 63 5.068 1.826 -6.527 1.00 0.00 N ATOM 810 CA ILE A 63 6.011 2.687 -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 5.463 4.355 -4.158 1.00 0.00 O ATOM 813 CB ILE A 63 7.191 3.118 -6.708 1.00 0.02 C ATOM 814 CG1 ILE A 63 7.975 1.887 -7.172 1.00 0.04 C ATOM 815 CG2 ILE A 63 8.105 4.091 -5.974 1.00 0.06 C ATOM 816 CD1 ILE A 63 9.064 2.197 -8.177 1.00 0.07 C ATOM 0 H ILE A 63 5.257 1.745 -7.526 1.00 0.00 H new ATOM 0 HA ILE A 63 6.424 2.125 -4.967 1.00 0.00 H new ATOM 0 HB ILE A 63 6.790 3.628 -7.584 1.00 0.02 H new ATOM 0 HG12 ILE A 63 8.423 1.405 -6.303 1.00 0.04 H new ATOM 0 HG13 ILE A 63 7.281 1.171 -7.612 1.00 0.04 H new ATOM 0 HG21 ILE A 63 8.928 4.381 -6.628 1.00 0.06 H new ATOM 0 HG22 ILE A 63 7.539 4.978 -5.689 1.00 0.06 H new ATOM 0 HG23 ILE A 63 8.503 3.612 -5.080 1.00 0.06 H new ATOM 0 HD11 ILE A 63 9.574 1.275 -8.457 1.00 0.07 H new ATOM 0 HD12 ILE A 63 8.622 2.651 -9.064 1.00 0.07 H new ATOM 0 HD13 ILE A 63 9.781 2.888 -7.735 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 2.766 5.325 -4.543 1.00 0.00 C ATOM 831 O ASP A 64 2.706 6.091 -3.588 1.00 0.00 O ATOM 832 CB ASP A 64 2.706 6.131 -6.926 1.00 0.02 C ATOM 833 CG ASP A 64 1.823 7.302 -6.547 1.00 0.76 C ATOM 834 OD1 ASP A 64 2.355 8.414 -6.354 1.00 1.09 O1- ATOM 835 OD2 ASP A 64 0.590 7.116 -6.436 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 4.278 6.528 -5.555 1.00 0.00 H new ATOM 0 HB2 ASP A 64 3.319 6.404 -7.785 1.00 0.02 H new ATOM 0 HB3 ASP A 64 2.082 5.292 -7.233 1.00 0.02 H new ATOM 840 N MET A 65 2.123 4.147 -4.580 1.00 0.00 N ATOM 841 CA MET A 65 1.286 3.671 -3.458 1.00 0.00 C ATOM 842 C MET A 65 2.145 3.504 -2.179 1.00 0.00 C ATOM 843 O MET A 65 1.687 3.819 -1.075 1.00 0.00 O ATOM 844 CB MET A 65 0.603 2.347 -3.804 1.00 0.07 C ATOM 845 CG MET A 65 -0.250 1.788 -2.673 1.00 1.15 C ATOM 846 SD MET A 65 -1.563 2.916 -2.156 1.00 1.82 S ATOM 847 CE MET A 65 -2.591 2.930 -3.622 1.00 2.28 C ATOM 0 H MET A 65 2.164 3.505 -5.372 1.00 0.00 H new ATOM 0 HA MET A 65 0.514 4.418 -3.275 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.024 2.490 -4.684 1.00 0.07 H new ATOM 0 HB3 MET A 65 1.364 1.614 -4.071 1.00 0.07 H new ATOM 0 HG2 MET A 65 -0.693 0.845 -2.992 1.00 1.15 H new ATOM 0 HG3 MET A 65 0.389 1.567 -1.818 1.00 1.15 H new ATOM 0 HE1 MET A 65 -3.558 3.373 -3.384 1.00 2.28 H new ATOM 0 HE2 MET A 65 -2.105 3.517 -4.402 1.00 2.28 H new ATOM 0 HE3 MET A 65 -2.737 1.909 -3.974 1.00 2.28 H new ATOM 857 N ALA A 66 3.378 3.015 -2.331 1.00 0.00 N ATOM 858 CA ALA A 66 4.293 2.829 -1.189 1.00 0.00 C ATOM 859 C ALA A 66 4.583 4.218 -0.574 1.00 0.00 C ATOM 860 O ALA A 66 4.495 4.392 0.649 1.00 0.00 O ATOM 861 CB ALA A 66 5.579 2.146 -1.631 1.00 0.00 C ATOM 0 H ALA A 66 3.771 2.739 -3.231 1.00 0.00 H new ATOM 0 HA ALA A 66 3.831 2.184 -0.442 1.00 0.00 H new ATOM 0 HB1 ALA A 66 6.238 2.020 -0.772 1.00 0.00 H new ATOM 0 HB2 ALA A 66 5.345 1.170 -2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 66 6.077 2.759 -2.383 1.00 0.00 H new ATOM 867 N PHE A 67 4.922 5.202 -1.417 1.00 0.00 N ATOM 868 CA PHE A 67 5.206 6.547 -0.923 1.00 0.00 C ATOM 869 C PHE A 67 3.953 7.123 -0.241 1.00 0.00 C ATOM 870 O PHE A 67 4.050 7.754 0.808 1.00 0.00 O ATOM 871 CB PHE A 67 5.659 7.446 -2.076 1.00 0.02 C ATOM 872 CG PHE A 67 6.355 8.697 -1.627 1.00 0.69 C ATOM 873 CD1 PHE A 67 7.688 8.672 -1.251 1.00 0.79 C ATOM 874 CD2 PHE A 67 5.673 9.902 -1.584 1.00 1.48 C ATOM 875 CE1 PHE A 67 8.326 9.824 -0.839 1.00 1.35 C ATOM 876 CE2 PHE A 67 6.306 11.057 -1.172 1.00 2.10 C ATOM 877 CZ PHE A 67 7.654 11.008 -0.796 1.00 1.97 C ATOM 0 H PHE A 67 5.004 5.091 -2.428 1.00 0.00 H new ATOM 0 HA PHE A 67 6.012 6.501 -0.190 1.00 0.00 H new ATOM 0 HB2 PHE A 67 6.329 6.881 -2.724 1.00 0.02 H new ATOM 0 HB3 PHE A 67 4.790 7.719 -2.675 1.00 0.02 H new ATOM 0 HD1 PHE A 67 8.234 7.741 -1.281 1.00 0.79 H new ATOM 0 HD2 PHE A 67 4.634 9.938 -1.876 1.00 1.48 H new ATOM 0 HE1 PHE A 67 9.366 9.787 -0.549 1.00 1.35 H new ATOM 0 HE2 PHE A 67 5.766 11.992 -1.140 1.00 2.10 H new ATOM 0 HZ PHE A 67 8.159 11.906 -0.473 1.00 1.97 H new ATOM 887 N GLN A 68 2.787 6.895 -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 7.617 1.983 1.00 0.00 O ATOM 891 CB GLN A 68 0.380 7.006 -1.212 1.00 0.03 C ATOM 892 CG GLN A 68 -0.994 7.372 -0.674 1.00 1.08 C ATOM 893 CD GLN A 68 -2.116 6.979 -1.616 1.00 1.66 C ATOM 894 OE1 GLN A 68 -1.864 7.058 -2.913 1.00 2.38 O flip ATOM 895 NE2 GLN A 68 -3.211 6.627 -1.180 1.00 2.32 N flip ATOM 0 H GLN A 68 2.685 6.371 -1.713 1.00 0.00 H new ATOM 0 HA GLN A 68 1.621 8.478 -0.217 1.00 0.00 H new ATOM 0 HB2 GLN A 68 0.522 7.493 -2.177 1.00 0.03 H new ATOM 0 HB3 GLN A 68 0.414 5.931 -1.389 1.00 0.03 H new ATOM 0 HG2 GLN A 68 -1.145 6.883 0.288 1.00 1.08 H new ATOM 0 HG3 GLN A 68 -1.035 8.446 -0.495 1.00 1.08 H new ATOM 0 HE21 GLN A 68 -3.367 6.578 -0.173 1.00 2.32 H new ATOM 0 HE22 GLN A 68 -3.963 6.384 -1.825 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 5.015 2.683 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 1.010 3.550 2.508 1.00 0.03 C ATOM 909 CG GLN A 69 -0.296 3.364 1.754 1.00 1.01 C ATOM 910 CD GLN A 69 -0.770 1.926 1.750 1.00 1.49 C ATOM 911 OE1 GLN A 69 -0.453 1.149 0.849 1.00 2.11 O ATOM 912 NE2 GLN A 69 -1.530 1.562 2.767 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 0.615 5.613 3.132 1.00 0.00 H new ATOM 0 HB2 GLN A 69 1.805 3.026 1.977 1.00 0.03 H new ATOM 0 HB3 GLN A 69 0.923 3.085 3.490 1.00 0.03 H new ATOM 0 HG2 GLN A 69 -1.063 3.994 2.204 1.00 1.01 H new ATOM 0 HG3 GLN A 69 -0.168 3.703 0.726 1.00 1.01 H new ATOM 0 HE21 GLN A 69 -1.769 2.238 3.493 1.00 2.22 H new ATOM 0 HE22 GLN A 69 -1.878 0.605 2.827 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 4.875 5.842 4.045 1.00 0.00 C ATOM 923 C SER A 70 4.820 6.859 5.153 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 6.070 6.168 3.147 1.00 0.02 C ATOM 926 OG SER A 70 6.381 5.088 2.285 1.00 1.27 O ATOM 0 H SER A 70 3.755 6.092 2.289 1.00 0.00 H new ATOM 0 HA SER A 70 4.971 4.878 4.545 1.00 0.00 H new ATOM 0 HB2 SER A 70 5.850 7.056 2.555 1.00 0.02 H new ATOM 0 HB3 SER A 70 6.937 6.404 3.764 1.00 0.02 H new ATOM 0 HG SER A 70 5.630 4.929 1.676 1.00 1.27 H new ATOM 932 N GLY A 71 3.816 7.718 5.105 1.00 0.04 N ATOM 933 CA GLY A 71 3.711 8.786 6.072 1.00 0.08 C ATOM 934 C GLY A 71 3.485 10.123 5.407 1.00 0.99 C ATOM 935 O GLY A 71 4.238 11.071 5.629 1.00 1.78 O ATOM 0 H GLY A 71 3.069 7.694 4.410 1.00 0.04 H new ATOM 0 HA2 GLY A 71 2.889 8.577 6.757 1.00 0.08 H new ATOM 0 HA3 GLY A 71 4.622 8.826 6.670 1.00 0.08 H new