USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot -11:sc= 1.14 USER MOD Single : A 38 ASN : amide:sc= -0.086 K(o=-0.086,f=-7.5!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0.545 K(o=0.55,f=-5!) USER MOD Single : A 44 SER OG : rot -76:sc= 0.22 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 85:sc= 1.17 USER MOD Single : A 65 MET CE :methyl -156:sc= -0.359 (180deg=-1.18) USER MOD Single : A 68 GLN : amide:sc= -0.0677 K(o=-0.068,f=-0.68) USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 70 SER OG : rot -25:sc= 0.214 USER MOD ----------------------------------------------------------------- ATOM 171 N ARG A 25 0.853 -8.225 -4.229 1.00 0.54 N ATOM 172 CA ARG A 25 1.042 -6.794 -4.378 1.00 0.12 C ATOM 173 C ARG A 25 1.114 -6.107 -3.027 1.00 0.03 C ATOM 174 O ARG A 25 2.119 -5.481 -2.704 1.00 0.07 O ATOM 175 CB ARG A 25 -0.079 -6.174 -5.213 1.00 0.57 C ATOM 176 CG ARG A 25 0.089 -6.371 -6.710 1.00 1.18 C ATOM 177 CD ARG A 25 -1.016 -5.668 -7.481 1.00 1.47 C ATOM 178 NE ARG A 25 -0.761 -5.653 -8.920 1.00 2.21 N ATOM 179 CZ ARG A 25 -1.671 -5.328 -9.836 1.00 2.75 C ATOM 180 NH1 ARG A 25 -2.889 -4.950 -9.464 1.00 2.84 N1+ ATOM 181 NH2 ARG A 25 -1.355 -5.359 -11.125 1.00 3.57 N ATOM 0 HA ARG A 25 1.989 -6.646 -4.897 1.00 0.12 H new ATOM 0 HB2 ARG A 25 -1.031 -6.606 -4.904 1.00 0.57 H new ATOM 0 HB3 ARG A 25 -0.130 -5.106 -5.000 1.00 0.57 H new ATOM 0 HG2 ARG A 25 1.059 -5.985 -7.024 1.00 1.18 H new ATOM 0 HG3 ARG A 25 0.079 -7.436 -6.943 1.00 1.18 H new ATOM 0 HD2 ARG A 25 -1.966 -6.166 -7.287 1.00 1.47 H new ATOM 0 HD3 ARG A 25 -1.114 -4.644 -7.120 1.00 1.47 H new ATOM 0 HE ARG A 25 0.173 -5.907 -9.243 1.00 2.21 H new ATOM 0 HH11 ARG A 25 -3.130 -4.908 -8.474 1.00 2.84 H new ATOM 0 HH12 ARG A 25 -3.583 -4.702 -10.169 1.00 2.84 H new ATOM 0 HH21 ARG A 25 -0.415 -5.632 -11.413 1.00 3.57 H new ATOM 0 HH22 ARG A 25 -2.052 -5.110 -11.827 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 -0.044 -5.475 -0.959 1.00 0.00 C ATOM 197 C GLU A 26 1.118 -5.773 0.000 1.00 0.00 C ATOM 198 O GLU A 26 1.728 -4.840 0.518 1.00 0.00 O ATOM 199 CB GLU A 26 -1.399 -5.774 -0.292 1.00 0.04 C ATOM 200 CG GLU A 26 -1.855 -4.739 0.733 1.00 1.19 C ATOM 201 CD GLU A 26 -1.147 -4.844 2.071 1.00 1.92 C ATOM 202 OE1 GLU A 26 -1.468 -5.769 2.850 1.00 2.56 O1- ATOM 203 OE2 GLU A 26 -0.285 -3.994 2.362 1.00 2.45 O ATOM 0 H GLU A 26 -0.720 -6.873 -2.407 1.00 0.00 H new ATOM 0 HA GLU A 26 0.015 -4.414 -1.200 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -2.160 -5.854 -1.069 1.00 0.04 H new ATOM 0 HB3 GLU A 26 -1.340 -6.746 0.197 1.00 0.04 H new ATOM 0 HG2 GLU A 26 -1.692 -3.742 0.324 1.00 1.19 H new ATOM 0 HG3 GLU A 26 -2.928 -4.847 0.891 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 -7.410 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 -6.435 1.323 1.00 0.00 O ATOM 214 CB PRO A 27 2.581 -8.943 1.138 1.00 0.01 C ATOM 215 CG PRO A 27 1.214 -9.345 0.699 1.00 0.46 C ATOM 216 CD PRO A 27 0.757 -8.276 -0.253 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 3.343 -9.328 0.460 1.00 0.01 H new ATOM 0 HB3 PRO A 27 2.809 -9.335 2.129 1.00 0.01 H new ATOM 0 HG2 PRO A 27 1.231 -10.320 0.212 1.00 0.46 H new ATOM 0 HG3 PRO A 27 0.538 -9.425 1.550 1.00 0.46 H new ATOM 0 HD2 PRO A 27 1.040 -8.504 -1.281 1.00 0.02 H new ATOM 0 HD3 PRO A 27 -0.327 -8.160 -0.239 1.00 0.02 H new ATOM 224 N LEU A 28 4.027 -6.816 -0.771 1.00 0.00 N ATOM 225 CA LEU A 28 5.238 -6.279 -1.433 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 5.226 -6.593 -2.931 1.00 0.02 C ATOM 229 CG LEU A 28 6.457 -6.119 -3.707 1.00 0.88 C ATOM 230 CD1 LEU A 28 7.711 -6.820 -3.204 1.00 1.71 C ATOM 231 CD2 LEU A 28 6.271 -6.356 -5.196 1.00 1.57 C ATOM 0 H LEU A 28 3.318 -7.161 -1.418 1.00 0.00 H new ATOM 0 HA LEU A 28 6.132 -6.742 -1.015 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.129 -7.671 -3.059 1.00 0.02 H new ATOM 0 HB3 LEU A 28 4.340 -6.138 -3.374 1.00 0.02 H new ATOM 0 HG LEU A 28 6.576 -5.048 -3.542 1.00 0.88 H new ATOM 0 HD11 LEU A 28 8.575 -6.469 -3.768 1.00 1.71 H new ATOM 0 HD12 LEU A 28 7.853 -6.597 -2.147 1.00 1.71 H new ATOM 0 HD13 LEU A 28 7.604 -7.897 -3.336 1.00 1.71 H new ATOM 0 HD21 LEU A 28 7.156 -6.013 -5.732 1.00 1.57 H new ATOM 0 HD22 LEU A 28 6.125 -7.420 -5.380 1.00 1.57 H new ATOM 0 HD23 LEU A 28 5.398 -5.805 -5.546 1.00 1.57 H new ATOM 243 N ILE A 29 4.127 -4.087 -1.423 1.00 0.01 N ATOM 244 CA ILE A 29 3.980 -2.646 -1.220 1.00 0.01 C ATOM 245 C ILE A 29 4.326 -2.363 0.274 1.00 0.00 C ATOM 246 O ILE A 29 5.055 -1.433 0.592 1.00 0.00 O ATOM 247 CB ILE A 29 2.553 -2.157 -1.555 1.00 0.06 C ATOM 248 CG1 ILE A 29 2.265 -2.381 -3.042 1.00 0.43 C ATOM 249 CG2 ILE A 29 2.391 -0.685 -1.194 1.00 0.43 C ATOM 250 CD1 ILE A 29 0.837 -2.081 -3.444 1.00 1.07 C ATOM 0 H ILE A 29 3.277 -4.542 -1.755 1.00 0.01 H new ATOM 0 HA ILE A 29 4.648 -2.104 -1.890 1.00 0.01 H new ATOM 0 HB ILE A 29 1.837 -2.730 -0.966 1.00 0.06 H new ATOM 0 HG12 ILE A 29 2.936 -1.755 -3.630 1.00 0.43 H new ATOM 0 HG13 ILE A 29 2.493 -3.417 -3.294 1.00 0.43 H new ATOM 0 HG21 ILE A 29 1.380 -0.360 -1.438 1.00 0.43 H new ATOM 0 HG22 ILE A 29 2.568 -0.550 -0.127 1.00 0.43 H new ATOM 0 HG23 ILE A 29 3.109 -0.091 -1.759 1.00 0.43 H new ATOM 0 HD11 ILE A 29 0.713 -2.264 -4.511 1.00 1.07 H new ATOM 0 HD12 ILE A 29 0.159 -2.725 -2.884 1.00 1.07 H new ATOM 0 HD13 ILE A 29 0.609 -1.038 -3.226 1.00 1.07 H new ATOM 262 N ALA A 30 3.785 -3.197 1.173 1.00 0.00 N ATOM 263 CA ALA A 30 4.039 -3.055 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 3.306 -4.128 3.404 1.00 0.01 C ATOM 0 H ALA A 30 3.171 -3.974 0.929 1.00 0.00 H new ATOM 0 HA ALA A 30 3.665 -2.087 2.950 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.509 -4.002 4.467 1.00 0.01 H new ATOM 0 HB2 ALA A 30 2.234 -4.041 3.227 1.00 0.01 H new ATOM 0 HB3 ALA A 30 3.648 -5.112 3.083 1.00 0.01 H new ATOM 272 N THR A 31 6.249 -4.052 2.195 1.00 0.00 N ATOM 273 CA THR A 31 7.703 -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 9.348 -2.450 2.461 1.00 0.00 O ATOM 276 CB THR A 31 8.293 -5.482 1.656 1.00 0.08 C ATOM 277 OG1 THR A 31 8.117 -5.457 0.239 1.00 0.99 O ATOM 278 CG2 THR A 31 7.667 -6.749 2.218 1.00 1.09 C ATOM 0 H THR A 31 5.822 -4.697 1.530 1.00 0.00 H new ATOM 0 HA THR A 31 7.893 -4.376 3.406 1.00 0.00 H new ATOM 0 HB THR A 31 9.362 -5.479 1.867 1.00 0.08 H new ATOM 0 HG1 THR A 31 7.507 -4.729 -0.002 1.00 0.99 H new ATOM 0 HG21 THR A 31 8.096 -7.619 1.720 1.00 1.09 H new ATOM 0 HG22 THR A 31 7.865 -6.809 3.288 1.00 1.09 H new ATOM 0 HG23 THR A 31 6.590 -6.729 2.049 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 8.472 -1.180 0.116 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 9.125 0.892 1.151 1.00 0.00 O ATOM 290 CB ALA A 32 7.804 -0.896 -1.219 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 9.539 -1.319 -0.057 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.222 0.014 -1.649 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.978 -1.731 -1.898 1.00 0.00 H new ATOM 0 HB3 ALA A 32 6.732 -0.767 -1.069 1.00 0.00 H new ATOM 296 N VAL A 33 7.161 0.021 1.821 1.00 0.00 N ATOM 297 CA VAL A 33 6.889 1.093 2.783 1.00 0.00 C ATOM 298 C VAL A 33 7.981 1.044 3.891 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 5.486 0.966 3.422 1.00 0.01 C ATOM 301 CG1 VAL A 33 5.270 2.043 4.477 1.00 0.03 C ATOM 302 CG2 VAL A 33 4.402 1.046 2.359 1.00 0.02 C ATOM 0 H VAL A 33 6.436 -0.695 1.771 1.00 0.00 H new ATOM 0 HA VAL A 33 6.911 2.046 2.254 1.00 0.00 H new ATOM 0 HB VAL A 33 5.426 -0.008 3.907 1.00 0.01 H new ATOM 0 HG11 VAL A 33 4.276 1.933 4.912 1.00 0.03 H new ATOM 0 HG12 VAL A 33 6.022 1.942 5.260 1.00 0.03 H new ATOM 0 HG13 VAL A 33 5.357 3.027 4.016 1.00 0.03 H new ATOM 0 HG21 VAL A 33 3.423 0.955 2.830 1.00 0.02 H new ATOM 0 HG22 VAL A 33 4.468 2.004 1.843 1.00 0.02 H new ATOM 0 HG23 VAL A 33 4.536 0.237 1.641 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 10.670 0.110 4.921 1.00 0.00 C ATOM 315 O LYS A 34 11.434 0.758 5.644 1.00 0.00 O ATOM 316 CB LYS A 34 9.404 -1.838 5.846 1.00 0.03 C ATOM 317 CG LYS A 34 10.321 -2.090 7.039 1.00 1.12 C ATOM 318 CD LYS A 34 9.589 -1.965 8.374 1.00 1.73 C ATOM 319 CE LYS A 34 8.981 -0.583 8.584 1.00 2.35 C ATOM 320 NZ LYS A 34 8.197 -0.512 9.844 1.00 3.06 N1+ ATOM 0 H LYS A 34 7.864 -1.031 4.052 1.00 0.00 H new ATOM 0 HA LYS A 34 9.031 0.213 6.310 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.403 -2.196 6.087 1.00 0.03 H new ATOM 0 HB3 LYS A 34 9.757 -2.425 4.998 1.00 0.03 H new ATOM 0 HG2 LYS A 34 10.753 -3.087 6.957 1.00 1.12 H new ATOM 0 HG3 LYS A 34 11.148 -1.381 7.014 1.00 1.12 H new ATOM 0 HD2 LYS A 34 8.800 -2.716 8.423 1.00 1.73 H new ATOM 0 HD3 LYS A 34 10.284 -2.179 9.186 1.00 1.73 H new ATOM 0 HE2 LYS A 34 9.775 0.164 8.607 1.00 2.35 H new ATOM 0 HE3 LYS A 34 8.336 -0.337 7.740 1.00 2.35 H new ATOM 0 HZ1 LYS A 34 7.799 0.443 9.952 1.00 3.06 H new ATOM 0 HZ2 LYS A 34 7.424 -1.207 9.812 1.00 3.06 H new ATOM 0 HZ3 LYS A 34 8.818 -0.722 10.652 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 12.186 0.167 2.999 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 2.291 3.425 1.00 0.00 O ATOM 338 CB PHE A 35 12.205 -0.393 1.569 1.00 0.02 C ATOM 339 CG PHE A 35 13.346 0.091 0.716 1.00 0.15 C ATOM 340 CD1 PHE A 35 14.628 -0.400 0.913 1.00 0.28 C ATOM 341 CD2 PHE A 35 13.144 1.045 -0.267 1.00 0.32 C ATOM 342 CE1 PHE A 35 15.684 0.049 0.143 1.00 0.39 C ATOM 343 CE2 PHE A 35 14.198 1.500 -1.038 1.00 0.43 C ATOM 344 CZ PHE A 35 15.440 0.968 -0.887 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 13.050 -0.236 3.527 1.00 0.00 H new ATOM 0 HB2 PHE A 35 12.245 -1.481 1.621 1.00 0.02 H new ATOM 0 HB3 PHE A 35 11.267 -0.131 1.079 1.00 0.02 H new ATOM 0 HD1 PHE A 35 14.803 -1.142 1.678 1.00 0.28 H new ATOM 0 HD2 PHE A 35 12.152 1.438 -0.433 1.00 0.32 H new ATOM 0 HE1 PHE A 35 16.687 -0.304 0.333 1.00 0.39 H new ATOM 0 HE2 PHE A 35 14.034 2.282 -1.764 1.00 0.43 H new ATOM 0 HZ PHE A 35 16.236 1.253 -1.559 1.00 0.43 H new ATOM 354 N LEU A 36 11.203 2.377 2.507 1.00 0.00 N ATOM 355 CA LEU A 36 11.139 3.845 2.432 1.00 0.00 C ATOM 356 C LEU A 36 11.177 4.557 3.781 1.00 0.00 C ATOM 357 O LEU A 36 11.541 5.732 3.853 1.00 0.00 O ATOM 358 CB LEU A 36 9.883 4.275 1.672 1.00 0.02 C ATOM 359 CG LEU A 36 9.799 3.800 0.220 1.00 0.86 C ATOM 360 CD1 LEU A 36 8.526 4.314 -0.434 1.00 1.51 C ATOM 361 CD2 LEU A 36 11.020 4.252 -0.567 1.00 1.55 C ATOM 0 H LEU A 36 10.367 1.910 2.156 1.00 0.00 H new ATOM 0 HA LEU A 36 12.044 4.146 1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.010 3.904 2.209 1.00 0.02 H new ATOM 0 HB3 LEU A 36 9.826 5.363 1.684 1.00 0.02 H new ATOM 0 HG LEU A 36 9.776 2.710 0.218 1.00 0.86 H new ATOM 0 HD11 LEU A 36 8.482 3.967 -1.466 1.00 1.51 H new ATOM 0 HD12 LEU A 36 7.660 3.940 0.112 1.00 1.51 H new ATOM 0 HD13 LEU A 36 8.523 5.404 -0.417 1.00 1.51 H new ATOM 0 HD21 LEU A 36 10.939 3.903 -1.596 1.00 1.55 H new ATOM 0 HD22 LEU A 36 11.077 5.340 -0.556 1.00 1.55 H new ATOM 0 HD23 LEU A 36 11.920 3.837 -0.113 1.00 1.55 H new ATOM 373 N GLN A 37 10.801 3.851 4.840 1.00 0.00 N ATOM 374 CA GLN A 37 10.803 4.429 6.185 1.00 0.00 C ATOM 375 C GLN A 37 12.160 4.237 6.893 1.00 0.00 C ATOM 376 O GLN A 37 12.401 4.822 7.956 1.00 0.00 O ATOM 377 CB GLN A 37 9.685 3.795 7.019 1.00 0.04 C ATOM 378 CG GLN A 37 9.475 4.458 8.372 1.00 1.15 C ATOM 379 CD GLN A 37 8.522 3.687 9.260 1.00 1.62 C ATOM 380 OE1 GLN A 37 7.312 3.914 9.243 1.00 2.24 O ATOM 381 NE2 GLN A 37 9.062 2.765 10.039 1.00 2.28 N ATOM 0 H GLN A 37 10.491 2.880 4.798 1.00 0.00 H new ATOM 0 HA GLN A 37 10.632 5.501 6.088 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.754 3.840 6.455 1.00 0.04 H new ATOM 0 HB3 GLN A 37 9.913 2.740 7.173 1.00 0.04 H new ATOM 0 HG2 GLN A 37 10.436 4.556 8.877 1.00 1.15 H new ATOM 0 HG3 GLN A 37 9.089 5.466 8.222 1.00 1.15 H new ATOM 0 HE21 GLN A 37 10.070 2.609 10.022 1.00 2.28 H new ATOM 0 HE22 GLN A 37 8.471 2.209 10.657 1.00 2.28 H new ATOM 390 N ASN A 38 13.033 3.421 6.300 1.00 0.00 N ATOM 391 CA ASN A 38 14.367 3.137 6.871 1.00 0.00 C ATOM 392 C ASN A 38 15.242 4.376 6.894 1.00 0.00 C ATOM 393 O ASN A 38 15.327 5.095 5.903 1.00 0.00 O ATOM 394 CB ASN A 38 15.052 2.029 6.066 1.00 0.03 C ATOM 395 CG ASN A 38 16.424 1.674 6.602 1.00 0.88 C ATOM 396 OD1 ASN A 38 17.432 2.255 6.199 1.00 1.66 O ATOM 397 ND2 ASN A 38 16.470 0.710 7.506 1.00 1.27 N ATOM 0 H ASN A 38 12.847 2.939 5.420 1.00 0.00 H new ATOM 0 HA ASN A 38 14.227 2.809 7.901 1.00 0.00 H new ATOM 0 HB2 ASN A 38 14.423 1.139 6.074 1.00 0.03 H new ATOM 0 HB3 ASN A 38 15.144 2.345 5.027 1.00 0.03 H new ATOM 0 HD21 ASN A 38 17.366 0.421 7.898 1.00 1.27 H new ATOM 0 HD22 ASN A 38 15.609 0.256 7.811 1.00 1.27 H new ATOM 404 N SER A 39 15.891 4.618 8.030 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 18.054 7.073 6.660 1.00 0.00 O ATOM 408 CB SER A 39 17.393 5.746 9.594 1.00 0.02 C ATOM 409 OG SER A 39 16.402 5.666 10.606 1.00 1.29 O ATOM 0 H SER A 39 15.833 4.017 8.852 1.00 0.00 H new ATOM 0 HA SER A 39 16.104 6.649 8.070 1.00 0.00 H new ATOM 0 HB2 SER A 39 18.060 4.887 9.666 1.00 0.02 H new ATOM 0 HB3 SER A 39 18.002 6.637 9.748 1.00 0.02 H new ATOM 0 HG SER A 39 16.834 5.637 11.485 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 4.924 5.884 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 20.443 3.623 5.908 1.00 0.04 C ATOM 420 CG ARG A 40 21.348 3.488 7.119 1.00 0.70 C ATOM 421 CD ARG A 40 22.393 4.588 7.135 1.00 1.41 C ATOM 422 NE ARG A 40 23.219 4.558 8.339 1.00 2.12 N ATOM 423 CZ ARG A 40 23.807 5.638 8.849 1.00 3.08 C ATOM 424 NH1 ARG A 40 23.647 6.816 8.259 1.00 3.56 N1+ ATOM 425 NH2 ARG A 40 24.558 5.544 9.939 1.00 3.96 N ATOM 0 H ARG A 40 18.413 3.966 7.290 1.00 0.00 H new ATOM 0 HA ARG A 40 20.320 5.740 6.139 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.751 2.781 5.886 1.00 0.04 H new ATOM 0 HB3 ARG A 40 21.048 3.561 5.004 1.00 0.04 H new ATOM 0 HG2 ARG A 40 20.752 3.533 8.031 1.00 0.70 H new ATOM 0 HG3 ARG A 40 21.838 2.515 7.106 1.00 0.70 H new ATOM 0 HD2 ARG A 40 23.032 4.490 6.257 1.00 1.41 H new ATOM 0 HD3 ARG A 40 21.898 5.556 7.062 1.00 1.41 H new ATOM 0 HE ARG A 40 23.352 3.665 8.813 1.00 2.12 H new ATOM 0 HH11 ARG A 40 23.075 6.892 7.418 1.00 3.56 H new ATOM 0 HH12 ARG A 40 24.096 7.646 8.647 1.00 3.56 H new ATOM 0 HH21 ARG A 40 24.688 4.640 10.392 1.00 3.96 H new ATOM 0 HH22 ARG A 40 25.005 6.376 10.324 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 4.665 2.890 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 17.040 6.626 1.533 1.00 0.00 O ATOM 443 CB VAL A 41 16.109 3.716 2.769 1.00 0.03 C ATOM 444 CG1 VAL A 41 15.334 3.965 1.480 1.00 0.06 C ATOM 445 CG2 VAL A 41 16.601 2.284 2.824 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 18.051 4.404 2.134 1.00 0.00 H new ATOM 0 HB VAL A 41 15.428 3.903 3.600 1.00 0.03 H new ATOM 0 HG11 VAL A 41 14.490 3.278 1.424 1.00 0.06 H new ATOM 0 HG12 VAL A 41 14.967 4.991 1.468 1.00 0.06 H new ATOM 0 HG13 VAL A 41 15.990 3.804 0.624 1.00 0.06 H new ATOM 0 HG21 VAL A 41 15.753 1.604 2.739 1.00 0.10 H new ATOM 0 HG22 VAL A 41 17.293 2.105 2.001 1.00 0.10 H new ATOM 0 HG23 VAL A 41 17.111 2.111 3.772 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 15.809 8.123 3.544 1.00 0.00 C ATOM 457 C ARG A 42 16.912 9.132 3.250 1.00 0.00 C ATOM 458 O ARG A 42 16.631 10.265 2.847 1.00 0.00 O ATOM 459 CB ARG A 42 14.980 8.547 4.765 1.00 0.05 C ATOM 460 CG ARG A 42 15.761 8.706 6.051 1.00 1.16 C ATOM 461 CD ARG A 42 14.840 9.055 7.208 1.00 1.46 C ATOM 462 NE ARG A 42 15.559 9.142 8.475 1.00 2.00 N ATOM 463 CZ ARG A 42 14.983 9.025 9.668 1.00 2.62 C ATOM 464 NH1 ARG A 42 13.675 8.818 9.764 1.00 2.86 N1+ ATOM 465 NH2 ARG A 42 15.718 9.116 10.766 1.00 3.47 N ATOM 0 H ARG A 42 16.141 6.319 4.573 1.00 0.00 H new ATOM 0 HA ARG A 42 15.153 8.128 2.673 1.00 0.00 H new ATOM 0 HB2 ARG A 42 14.487 9.493 4.539 1.00 0.05 H new ATOM 0 HB3 ARG A 42 14.194 7.808 4.925 1.00 0.05 H new ATOM 0 HG2 ARG A 42 16.295 7.782 6.273 1.00 1.16 H new ATOM 0 HG3 ARG A 42 16.512 9.487 5.931 1.00 1.16 H new ATOM 0 HD2 ARG A 42 14.348 10.006 7.005 1.00 1.46 H new ATOM 0 HD3 ARG A 42 14.057 8.301 7.287 1.00 1.46 H new ATOM 0 HE ARG A 42 16.566 9.303 8.444 1.00 2.00 H new ATOM 0 HH11 ARG A 42 13.106 8.748 8.920 1.00 2.86 H new ATOM 0 HH12 ARG A 42 13.239 8.729 10.682 1.00 2.86 H new ATOM 0 HH21 ARG A 42 16.723 9.275 10.695 1.00 3.47 H new ATOM 0 HH22 ARG A 42 15.279 9.027 11.682 1.00 3.47 H new ATOM 479 N GLN A 43 18.161 8.722 3.450 1.00 0.00 N ATOM 480 CA GLN A 43 19.301 9.599 3.203 1.00 0.00 C ATOM 481 C GLN A 43 19.651 9.680 1.718 1.00 0.00 C ATOM 482 O GLN A 43 20.325 10.617 1.280 1.00 0.00 O ATOM 483 CB GLN A 43 20.515 9.130 4.010 1.00 0.03 C ATOM 484 CG GLN A 43 20.339 9.285 5.512 1.00 1.21 C ATOM 485 CD GLN A 43 21.532 8.787 6.310 1.00 1.79 C ATOM 486 OE1 GLN A 43 22.215 7.839 5.920 1.00 2.41 O ATOM 487 NE2 GLN A 43 21.800 9.434 7.434 1.00 2.48 N ATOM 0 H GLN A 43 18.409 7.790 3.782 1.00 0.00 H new ATOM 0 HA GLN A 43 19.019 10.601 3.526 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.711 8.083 3.781 1.00 0.03 H new ATOM 0 HB3 GLN A 43 21.392 9.695 3.694 1.00 0.03 H new ATOM 0 HG2 GLN A 43 20.168 10.336 5.744 1.00 1.21 H new ATOM 0 HG3 GLN A 43 19.448 8.740 5.825 1.00 1.21 H new ATOM 0 HE21 GLN A 43 21.212 10.215 7.726 1.00 2.48 H new ATOM 0 HE22 GLN A 43 22.594 9.151 8.008 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 19.470 8.664 -0.477 1.00 0.00 C ATOM 498 C SER A 44 18.526 9.549 -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 19.335 7.247 -0.992 1.00 0.04 C ATOM 501 OG SER A 44 17.984 6.834 -0.938 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 20.486 9.037 -0.610 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.700 7.189 -2.017 1.00 0.04 H new ATOM 0 HB3 SER A 44 19.952 6.575 -0.395 1.00 0.04 H new ATOM 0 HG SER A 44 17.744 6.622 -0.012 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 10.904 -3.261 1.00 0.00 C ATOM 509 C PRO A 45 16.835 10.162 -3.643 1.00 0.00 C ATOM 510 O PRO A 45 16.839 8.936 -3.803 1.00 0.00 O ATOM 511 CB PRO A 45 18.970 11.186 -4.505 1.00 0.00 C ATOM 512 CG PRO A 45 20.375 10.922 -4.085 1.00 0.02 C ATOM 513 CD PRO A 45 20.305 9.853 -3.032 1.00 0.01 C ATOM 0 HA PRO A 45 17.810 11.814 -2.748 1.00 0.00 H new ATOM 0 HB2 PRO A 45 18.679 10.542 -5.335 1.00 0.00 H new ATOM 0 HB3 PRO A 45 18.846 12.215 -4.842 1.00 0.00 H new ATOM 0 HG2 PRO A 45 20.979 10.595 -4.931 1.00 0.02 H new ATOM 0 HG3 PRO A 45 20.840 11.826 -3.691 1.00 0.02 H new ATOM 0 HD2 PRO A 45 20.407 8.856 -3.462 1.00 0.01 H new ATOM 0 HD3 PRO A 45 21.097 9.963 -2.292 1.00 0.01 H new ATOM 521 N LEU A 46 15.750 10.912 -3.786 1.00 0.00 N ATOM 522 CA LEU A 46 14.464 10.345 -4.151 1.00 0.00 C ATOM 523 C LEU A 46 14.557 9.405 -5.367 1.00 0.00 C ATOM 524 O LEU A 46 14.076 8.270 -5.307 1.00 0.00 O ATOM 525 CB LEU A 46 13.448 11.455 -4.431 1.00 0.03 C ATOM 526 CG LEU A 46 12.031 10.973 -4.756 1.00 1.24 C ATOM 527 CD1 LEU A 46 11.432 10.229 -3.571 1.00 2.00 C ATOM 528 CD2 LEU A 46 11.147 12.143 -5.157 1.00 1.95 C ATOM 0 H LEU A 46 15.739 11.923 -3.653 1.00 0.00 H new ATOM 0 HA LEU A 46 14.131 9.750 -3.301 1.00 0.00 H new ATOM 0 HB2 LEU A 46 13.401 12.111 -3.562 1.00 0.03 H new ATOM 0 HB3 LEU A 46 13.811 12.056 -5.265 1.00 0.03 H new ATOM 0 HG LEU A 46 12.089 10.283 -5.598 1.00 1.24 H new ATOM 0 HD11 LEU A 46 10.425 9.895 -3.822 1.00 2.00 H new ATOM 0 HD12 LEU A 46 12.052 9.365 -3.333 1.00 2.00 H new ATOM 0 HD13 LEU A 46 11.389 10.894 -2.708 1.00 2.00 H new ATOM 0 HD21 LEU A 46 10.144 11.780 -5.384 1.00 1.95 H new ATOM 0 HD22 LEU A 46 11.097 12.859 -4.337 1.00 1.95 H new ATOM 0 HD23 LEU A 46 11.565 12.630 -6.038 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 15.316 9.085 -7.684 1.00 0.00 C ATOM 542 C ALA A 47 15.966 7.734 -7.429 1.00 0.00 C ATOM 543 O ALA A 47 15.615 6.731 -8.062 1.00 0.00 O ATOM 544 CB ALA A 47 16.122 9.866 -8.710 1.00 0.01 C ATOM 0 H ALA A 47 15.570 10.817 -6.516 1.00 0.00 H new ATOM 0 HA ALA A 47 14.314 8.890 -8.067 1.00 0.00 H new ATOM 0 HB1 ALA A 47 16.229 9.272 -9.618 1.00 0.01 H new ATOM 0 HB2 ALA A 47 15.607 10.798 -8.945 1.00 0.01 H new ATOM 0 HB3 ALA A 47 17.109 10.089 -8.304 1.00 0.01 H new ATOM 550 N THR A 48 16.914 7.731 -6.494 1.00 0.00 N ATOM 551 CA THR A 48 17.672 6.530 -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 -5.684 1.00 0.00 O ATOM 554 CB THR A 48 18.843 6.902 -5.158 1.00 0.02 C ATOM 555 OG1 THR A 48 19.681 7.869 -5.810 1.00 0.11 O ATOM 556 CG2 THR A 48 19.670 5.677 -4.798 1.00 0.13 C ATOM 0 H THR A 48 17.187 8.570 -5.983 1.00 0.00 H new ATOM 0 HA THR A 48 18.088 6.071 -6.987 1.00 0.00 H new ATOM 0 HB THR A 48 18.431 7.319 -4.239 1.00 0.02 H new ATOM 0 HG1 THR A 48 20.565 7.874 -5.387 1.00 0.11 H new ATOM 0 HG21 THR A 48 20.488 5.971 -4.140 1.00 0.13 H new ATOM 0 HG22 THR A 48 19.039 4.948 -4.290 1.00 0.13 H new ATOM 0 HG23 THR A 48 20.077 5.233 -5.706 1.00 0.13 H new ATOM 564 N ARG A 49 15.884 6.029 -4.505 1.00 0.00 N ATOM 565 CA ARG A 49 14.919 5.193 -3.777 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 13.605 3.388 -4.702 1.00 0.00 O ATOM 568 CB ARG A 49 14.181 6.022 -2.724 1.00 0.04 C ATOM 569 CG ARG A 49 15.064 6.468 -1.575 1.00 0.59 C ATOM 570 CD ARG A 49 14.405 7.553 -0.740 1.00 0.63 C ATOM 571 NE ARG A 49 13.129 7.128 -0.167 1.00 1.10 N ATOM 572 CZ ARG A 49 12.187 7.974 0.258 1.00 1.25 C ATOM 573 NH1 ARG A 49 12.375 9.286 0.174 1.00 1.08 N1+ ATOM 574 NH2 ARG A 49 11.059 7.507 0.773 1.00 2.30 N ATOM 0 H ARG A 49 15.840 7.019 -4.263 1.00 0.00 H new ATOM 0 HA ARG A 49 15.458 4.391 -3.272 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.750 6.901 -3.203 1.00 0.04 H new ATOM 0 HB3 ARG A 49 13.352 5.436 -2.328 1.00 0.04 H new ATOM 0 HG2 ARG A 49 15.294 5.612 -0.941 1.00 0.59 H new ATOM 0 HG3 ARG A 49 16.011 6.838 -1.968 1.00 0.59 H new ATOM 0 HD2 ARG A 49 15.080 7.847 0.064 1.00 0.63 H new ATOM 0 HD3 ARG A 49 14.244 8.435 -1.360 1.00 0.63 H new ATOM 0 HE ARG A 49 12.948 6.127 -0.087 1.00 1.10 H new ATOM 0 HH11 ARG A 49 13.243 9.653 -0.217 1.00 1.08 H new ATOM 0 HH12 ARG A 49 11.652 9.927 0.500 1.00 1.08 H new ATOM 0 HH21 ARG A 49 10.910 6.501 0.845 1.00 2.30 H new ATOM 0 HH22 ARG A 49 10.340 8.154 1.097 1.00 2.30 H new ATOM 588 N ARG A 50 13.385 5.392 -5.694 1.00 0.00 N ATOM 589 CA ARG A 50 12.424 4.897 -6.679 1.00 0.00 C ATOM 590 C ARG A 50 13.081 3.842 -7.584 1.00 0.00 C ATOM 591 O ARG A 50 12.505 2.779 -7.824 1.00 0.00 O ATOM 592 CB ARG A 50 11.897 6.062 -7.516 1.00 0.06 C ATOM 593 CG ARG A 50 10.578 5.777 -8.215 1.00 1.20 C ATOM 594 CD ARG A 50 10.083 7.003 -8.959 1.00 1.36 C ATOM 595 NE ARG A 50 8.643 6.961 -9.208 1.00 1.99 N ATOM 596 CZ ARG A 50 7.759 7.739 -8.583 1.00 2.57 C ATOM 597 NH1 ARG A 50 8.171 8.640 -7.695 1.00 2.76 N1+ ATOM 598 NH2 ARG A 50 6.466 7.636 -8.866 1.00 3.51 N ATOM 0 H ARG A 50 13.610 6.383 -5.779 1.00 0.00 H new ATOM 0 HA ARG A 50 11.589 4.429 -6.157 1.00 0.00 H new ATOM 0 HB2 ARG A 50 11.774 6.932 -6.871 1.00 0.06 H new ATOM 0 HB3 ARG A 50 12.644 6.324 -8.265 1.00 0.06 H new ATOM 0 HG2 ARG A 50 10.703 4.949 -8.913 1.00 1.20 H new ATOM 0 HG3 ARG A 50 9.833 5.466 -7.482 1.00 1.20 H new ATOM 0 HD2 ARG A 50 10.323 7.896 -8.382 1.00 1.36 H new ATOM 0 HD3 ARG A 50 10.611 7.086 -9.909 1.00 1.36 H new ATOM 0 HE ARG A 50 8.294 6.298 -9.900 1.00 1.99 H new ATOM 0 HH11 ARG A 50 9.166 8.737 -7.491 1.00 2.76 H new ATOM 0 HH12 ARG A 50 7.492 9.234 -7.218 1.00 2.76 H new ATOM 0 HH21 ARG A 50 6.148 6.961 -9.562 1.00 3.51 H new ATOM 0 HH22 ARG A 50 5.790 8.232 -8.387 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 -8.958 1.00 0.00 C ATOM 614 C ALA A 51 15.344 1.921 -8.254 1.00 0.00 C ATOM 615 O ALA A 51 15.297 0.855 -8.874 1.00 0.00 O ATOM 616 CB ALA A 51 16.299 3.892 -9.456 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 14.382 3.005 -9.811 1.00 0.00 H new ATOM 0 HB1 ALA A 51 16.835 3.201 -10.106 1.00 0.01 H new ATOM 0 HB2 ALA A 51 16.049 4.795 -10.013 1.00 0.01 H new ATOM 0 HB3 ALA A 51 16.929 4.153 -8.606 1.00 0.01 H new ATOM 622 N PHE A 52 15.672 2.000 -6.958 1.00 0.00 N ATOM 623 CA PHE A 52 15.993 0.791 -6.195 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 14.843 -1.311 -6.466 1.00 0.00 O ATOM 626 CB PHE A 52 16.476 1.081 -4.777 1.00 0.05 C ATOM 627 CG PHE A 52 17.653 0.216 -4.414 1.00 0.37 C ATOM 628 CD1 PHE A 52 18.955 0.633 -4.658 1.00 0.60 C ATOM 629 CD2 PHE A 52 17.455 -1.007 -3.793 1.00 0.62 C ATOM 630 CE1 PHE A 52 20.028 -0.156 -4.290 1.00 0.89 C ATOM 631 CE2 PHE A 52 18.526 -1.800 -3.430 1.00 0.89 C ATOM 632 CZ PHE A 52 19.841 -1.392 -3.810 1.00 0.99 C ATOM 0 H PHE A 52 15.721 2.869 -6.427 1.00 0.00 H new ATOM 0 HA PHE A 52 16.833 0.286 -6.672 1.00 0.00 H new ATOM 0 HB2 PHE A 52 16.754 2.132 -4.693 1.00 0.05 H new ATOM 0 HB3 PHE A 52 15.664 0.909 -4.071 1.00 0.05 H new ATOM 0 HD1 PHE A 52 19.131 1.583 -5.140 1.00 0.60 H new ATOM 0 HD2 PHE A 52 16.449 -1.345 -3.590 1.00 0.62 H new ATOM 0 HE1 PHE A 52 21.032 0.230 -4.391 1.00 0.89 H new ATOM 0 HE2 PHE A 52 18.372 -2.711 -2.870 1.00 0.89 H new ATOM 0 HZ PHE A 52 20.674 -2.072 -3.711 1.00 0.99 H new ATOM 642 N LEU A 53 13.584 0.473 -5.914 1.00 0.00 N ATOM 643 CA LEU A 53 12.319 -0.274 -5.894 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 11.458 -1.963 -7.395 1.00 0.00 O ATOM 646 CB LEU A 53 11.198 0.639 -5.399 1.00 0.02 C ATOM 647 CG LEU A 53 10.103 -0.057 -4.594 1.00 0.55 C ATOM 648 CD1 LEU A 53 10.712 -0.857 -3.450 1.00 1.25 C ATOM 649 CD2 LEU A 53 9.115 0.964 -4.054 1.00 1.14 C ATOM 0 H LEU A 53 13.488 1.464 -5.691 1.00 0.00 H new ATOM 0 HA LEU A 53 12.418 -1.118 -5.211 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.636 1.425 -4.784 1.00 0.02 H new ATOM 0 HB3 LEU A 53 10.740 1.126 -6.260 1.00 0.02 H new ATOM 0 HG LEU A 53 9.571 -0.743 -5.254 1.00 0.55 H new ATOM 0 HD11 LEU A 53 9.918 -1.347 -2.886 1.00 1.25 H new ATOM 0 HD12 LEU A 53 11.389 -1.610 -3.853 1.00 1.25 H new ATOM 0 HD13 LEU A 53 11.265 -0.187 -2.791 1.00 1.25 H new ATOM 0 HD21 LEU A 53 8.340 0.453 -3.482 1.00 1.14 H new ATOM 0 HD22 LEU A 53 9.637 1.669 -3.408 1.00 1.14 H new ATOM 0 HD23 LEU A 53 8.658 1.502 -4.884 1.00 1.14 H new ATOM 661 N LYS A 54 12.303 -0.100 -8.346 1.00 0.00 N ATOM 662 CA LYS A 54 12.045 -0.556 -9.706 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 12.342 0.551 -10.722 1.00 0.04 C ATOM 666 CG LYS A 54 11.489 1.792 -10.530 1.00 1.04 C ATOM 667 CD LYS A 54 11.771 2.851 -11.582 1.00 1.51 C ATOM 668 CE LYS A 54 11.335 2.394 -12.963 1.00 1.91 C ATOM 669 NZ LYS A 54 11.501 3.463 -13.980 1.00 2.46 N1+ ATOM 0 H LYS A 54 12.734 0.822 -8.284 1.00 0.00 H new ATOM 0 HA LYS A 54 10.990 -0.816 -9.793 1.00 0.00 H new ATOM 0 HB2 LYS A 54 13.394 0.828 -10.649 1.00 0.04 H new ATOM 0 HB3 LYS A 54 12.183 0.162 -11.728 1.00 0.04 H new ATOM 0 HG2 LYS A 54 10.435 1.516 -10.568 1.00 1.04 H new ATOM 0 HG3 LYS A 54 11.674 2.208 -9.540 1.00 1.04 H new ATOM 0 HD2 LYS A 54 11.250 3.772 -11.321 1.00 1.51 H new ATOM 0 HD3 LYS A 54 12.837 3.080 -11.593 1.00 1.51 H new ATOM 0 HE2 LYS A 54 11.917 1.521 -13.257 1.00 1.91 H new ATOM 0 HE3 LYS A 54 10.290 2.084 -12.930 1.00 1.91 H new ATOM 0 HZ1 LYS A 54 11.192 3.110 -14.908 1.00 2.46 H new ATOM 0 HZ2 LYS A 54 10.926 4.288 -13.714 1.00 2.46 H new ATOM 0 HZ3 LYS A 54 12.502 3.741 -14.031 1.00 2.46 H new ATOM 683 N LYS A 55 14.184 -1.788 -9.602 1.00 0.00 N ATOM 684 CA LYS A 55 15.076 -2.939 -9.848 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 -5.292 -9.374 1.00 0.00 O ATOM 687 CB LYS A 55 16.509 -2.577 -9.464 1.00 0.04 C ATOM 688 CG LYS A 55 17.067 -1.386 -10.222 1.00 1.16 C ATOM 689 CD LYS A 55 18.476 -1.050 -9.766 1.00 1.85 C ATOM 690 CE LYS A 55 19.030 0.155 -10.507 1.00 2.58 C ATOM 691 NZ LYS A 55 20.426 0.465 -10.103 1.00 3.20 N1+ ATOM 0 H LYS A 55 14.621 -1.008 -9.112 1.00 0.00 H new ATOM 0 HA LYS A 55 15.025 -3.182 -10.909 1.00 0.00 H new ATOM 0 HB2 LYS A 55 16.546 -2.365 -8.395 1.00 0.04 H new ATOM 0 HB3 LYS A 55 17.151 -3.440 -9.640 1.00 0.04 H new ATOM 0 HG2 LYS A 55 17.070 -1.602 -11.290 1.00 1.16 H new ATOM 0 HG3 LYS A 55 16.419 -0.522 -10.073 1.00 1.16 H new ATOM 0 HD2 LYS A 55 18.475 -0.850 -8.694 1.00 1.85 H new ATOM 0 HD3 LYS A 55 19.127 -1.909 -9.929 1.00 1.85 H new ATOM 0 HE2 LYS A 55 18.997 -0.033 -11.580 1.00 2.58 H new ATOM 0 HE3 LYS A 55 18.397 1.021 -10.315 1.00 2.58 H new ATOM 0 HZ1 LYS A 55 20.765 1.294 -10.632 1.00 3.20 H new ATOM 0 HZ2 LYS A 55 20.455 0.670 -9.084 1.00 3.20 H new ATOM 0 HZ3 LYS A 55 21.037 -0.351 -10.310 1.00 3.20 H new ATOM 705 N LYS A 56 13.841 -3.916 -8.005 1.00 0.00 N ATOM 706 CA LYS A 56 13.308 -4.973 -7.145 1.00 0.00 C ATOM 707 C LYS A 56 12.035 -5.573 -7.799 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 12.991 -4.383 -5.756 1.00 0.05 C ATOM 710 CG LYS A 56 12.247 -5.315 -4.807 1.00 0.97 C ATOM 711 CD LYS A 56 13.016 -6.598 -4.539 1.00 1.62 C ATOM 712 CE LYS A 56 12.198 -7.566 -3.702 1.00 2.03 C ATOM 713 NZ LYS A 56 12.869 -8.884 -3.563 1.00 2.62 N1+ ATOM 0 H LYS A 56 13.550 -2.977 -7.732 1.00 0.00 H new ATOM 0 HA LYS A 56 14.042 -5.770 -7.025 1.00 0.00 H new ATOM 0 HB2 LYS A 56 13.927 -4.083 -5.285 1.00 0.05 H new ATOM 0 HB3 LYS A 56 12.397 -3.479 -5.890 1.00 0.05 H new ATOM 0 HG2 LYS A 56 12.064 -4.800 -3.864 1.00 0.97 H new ATOM 0 HG3 LYS A 56 11.273 -5.559 -5.231 1.00 0.97 H new ATOM 0 HD2 LYS A 56 13.284 -7.068 -5.485 1.00 1.62 H new ATOM 0 HD3 LYS A 56 13.948 -6.365 -4.023 1.00 1.62 H new ATOM 0 HE2 LYS A 56 12.030 -7.138 -2.714 1.00 2.03 H new ATOM 0 HE3 LYS A 56 11.219 -7.704 -4.160 1.00 2.03 H new ATOM 0 HZ1 LYS A 56 12.278 -9.515 -2.985 1.00 2.62 H new ATOM 0 HZ2 LYS A 56 13.007 -9.304 -4.504 1.00 2.62 H new ATOM 0 HZ3 LYS A 56 13.793 -8.756 -3.102 1.00 2.62 H new ATOM 727 N GLY A 57 11.570 -4.955 -8.884 1.00 0.00 N ATOM 728 CA GLY A 57 10.386 -5.443 -9.573 1.00 0.00 C ATOM 729 C GLY A 57 9.079 -4.714 -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 11.993 -4.124 -9.298 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.595 -5.433 -10.643 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.240 -6.485 -9.287 1.00 0.00 H new ATOM 734 N LEU A 58 9.089 -3.613 -8.604 1.00 0.00 N ATOM 735 CA LEU A 58 7.859 -2.872 -8.375 1.00 0.00 C ATOM 736 C LEU A 58 7.637 -1.921 -9.578 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 7.884 -2.098 -7.055 1.00 0.02 C ATOM 739 CG LEU A 58 7.705 -2.955 -5.798 1.00 0.31 C ATOM 740 CD1 LEU A 58 8.996 -3.667 -5.431 1.00 1.28 C ATOM 741 CD2 LEU A 58 7.205 -2.109 -4.639 1.00 1.24 C ATOM 0 H LEU A 58 9.919 -3.222 -8.157 1.00 0.00 H new ATOM 0 HA LEU A 58 7.030 -3.575 -8.293 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.832 -1.566 -6.981 1.00 0.02 H new ATOM 0 HB3 LEU A 58 7.096 -1.345 -7.078 1.00 0.02 H new ATOM 0 HG LEU A 58 6.955 -3.716 -6.014 1.00 0.31 H new ATOM 0 HD11 LEU A 58 8.838 -4.267 -4.535 1.00 1.28 H new ATOM 0 HD12 LEU A 58 9.301 -4.315 -6.253 1.00 1.28 H new ATOM 0 HD13 LEU A 58 9.777 -2.930 -5.241 1.00 1.28 H new ATOM 0 HD21 LEU A 58 7.084 -2.737 -3.756 1.00 1.24 H new ATOM 0 HD22 LEU A 58 7.926 -1.319 -4.427 1.00 1.24 H new ATOM 0 HD23 LEU A 58 6.245 -1.663 -4.901 1.00 1.24 H new ATOM 753 N THR A 59 6.383 -1.623 -9.881 1.00 0.00 N ATOM 754 CA THR A 59 6.072 -0.729 -10.983 1.00 0.00 C ATOM 755 C THR A 59 5.926 0.682 -10.360 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 4.759 -1.149 -11.677 1.00 0.03 C ATOM 758 OG1 THR A 59 4.662 -2.582 -11.699 1.00 1.09 O ATOM 759 CG2 THR A 59 4.699 -0.619 -13.101 1.00 1.12 C ATOM 0 H THR A 59 5.570 -1.985 -9.383 1.00 0.00 H new ATOM 0 HA THR A 59 6.853 -0.754 -11.743 1.00 0.00 H new ATOM 0 HB THR A 59 3.926 -0.727 -11.115 1.00 0.03 H new ATOM 0 HG1 THR A 59 4.282 -2.897 -10.852 1.00 1.09 H new ATOM 0 HG21 THR A 59 3.763 -0.930 -13.566 1.00 1.12 H new ATOM 0 HG22 THR A 59 4.753 0.470 -13.087 1.00 1.12 H new ATOM 0 HG23 THR A 59 5.538 -1.016 -13.673 1.00 1.12 H new ATOM 767 N ASP A 60 5.918 1.721 -11.191 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 4.452 3.247 -9.916 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 5.820 4.091 -11.855 1.00 0.03 C ATOM 772 CG ASP A 60 6.059 5.516 -11.399 1.00 1.35 C ATOM 773 OD1 ASP A 60 7.229 5.906 -11.204 1.00 1.89 O ATOM 774 OD2 ASP A 60 5.069 6.256 -11.222 1.00 2.18 O1- ATOM 0 H ASP A 60 6.007 1.644 -12.204 1.00 0.00 H new ATOM 0 HA ASP A 60 6.606 3.307 -10.019 1.00 0.00 H new ATOM 0 HB2 ASP A 60 6.609 3.799 -12.548 1.00 0.03 H new ATOM 0 HB3 ASP A 60 4.880 4.043 -12.404 1.00 0.03 H new ATOM 779 N GLU A 61 3.410 2.549 -10.371 1.00 0.00 N ATOM 780 CA GLU A 61 2.090 2.585 -9.736 1.00 0.00 C ATOM 781 C GLU A 61 2.210 2.075 -8.285 1.00 0.00 C ATOM 782 O GLU A 61 1.665 2.670 -7.349 1.00 0.00 O ATOM 783 CB GLU A 61 1.100 1.701 -10.503 1.00 0.03 C ATOM 784 CG GLU A 61 1.218 1.798 -12.017 1.00 1.28 C ATOM 785 CD GLU A 61 1.016 3.201 -12.546 1.00 1.80 C ATOM 786 OE1 GLU A 61 -0.141 3.574 -12.824 1.00 2.33 O1- ATOM 787 OE2 GLU A 61 2.008 3.947 -12.668 1.00 2.34 O ATOM 0 H GLU A 61 3.457 1.943 -11.190 1.00 0.00 H new ATOM 0 HA GLU A 61 1.723 3.611 -9.744 1.00 0.00 H new ATOM 0 HB2 GLU A 61 1.250 0.664 -10.204 1.00 0.03 H new ATOM 0 HB3 GLU A 61 0.086 1.973 -10.211 1.00 0.03 H new ATOM 0 HG2 GLU A 61 2.202 1.441 -12.321 1.00 1.28 H new ATOM 0 HG3 GLU A 61 0.483 1.136 -12.475 1.00 1.28 H new ATOM 794 N GLU A 62 2.931 0.968 -8.117 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 1.212 -5.914 1.00 0.00 C ATOM 797 O GLU A 62 3.853 1.316 -4.708 1.00 0.00 O ATOM 798 CB GLU A 62 3.748 -1.045 -6.974 1.00 0.04 C ATOM 799 CG GLU A 62 2.885 -1.967 -7.821 1.00 0.47 C ATOM 800 CD GLU A 62 3.584 -3.262 -8.187 1.00 1.11 C ATOM 801 OE1 GLU A 62 4.440 -3.238 -9.096 1.00 1.65 O ATOM 802 OE2 GLU A 62 3.267 -4.311 -7.592 1.00 1.99 O1- ATOM 0 H GLU A 62 3.383 0.471 -8.884 1.00 0.00 H new ATOM 0 HA GLU A 62 2.181 0.273 -6.295 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.731 -0.953 -7.435 1.00 0.04 H new ATOM 0 HB3 GLU A 62 3.897 -1.497 -5.993 1.00 0.04 H new ATOM 0 HG2 GLU A 62 1.968 -2.196 -7.279 1.00 0.47 H new ATOM 0 HG3 GLU A 62 2.594 -1.447 -8.734 1.00 0.47 H new ATOM 809 N ILE A 63 5.067 1.825 -6.527 1.00 0.00 N ATOM 810 CA ILE A 63 6.010 2.687 -5.805 1.00 0.00 C ATOM 811 C ILE A 63 5.260 3.932 -5.294 1.00 0.00 C ATOM 812 O ILE A 63 5.463 4.354 -4.157 1.00 0.00 O ATOM 813 CB ILE A 63 7.181 3.131 -6.708 1.00 0.02 C ATOM 814 CG1 ILE A 63 7.941 1.909 -7.228 1.00 0.04 C ATOM 815 CG2 ILE A 63 8.121 4.061 -5.950 1.00 0.06 C ATOM 816 CD1 ILE A 63 9.039 2.250 -8.209 1.00 0.07 C ATOM 0 H ILE A 63 5.256 1.743 -7.526 1.00 0.00 H new ATOM 0 HA ILE A 63 6.425 2.119 -4.972 1.00 0.00 H new ATOM 0 HB ILE A 63 6.774 3.677 -7.559 1.00 0.02 H new ATOM 0 HG12 ILE A 63 8.374 1.374 -6.383 1.00 0.04 H new ATOM 0 HG13 ILE A 63 7.236 1.230 -7.707 1.00 0.04 H new ATOM 0 HG21 ILE A 63 8.940 4.363 -6.604 1.00 0.06 H new ATOM 0 HG22 ILE A 63 7.573 4.945 -5.623 1.00 0.06 H new ATOM 0 HG23 ILE A 63 8.524 3.542 -5.080 1.00 0.06 H new ATOM 0 HD11 ILE A 63 9.534 1.335 -8.534 1.00 0.07 H new ATOM 0 HD12 ILE A 63 8.610 2.757 -9.073 1.00 0.07 H new ATOM 0 HD13 ILE A 63 9.766 2.904 -7.728 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 2.765 5.324 -4.544 1.00 0.00 C ATOM 831 O ASP A 64 2.707 6.090 -3.587 1.00 0.00 O ATOM 832 CB ASP A 64 2.709 6.167 -6.913 1.00 0.02 C ATOM 833 CG ASP A 64 1.948 7.421 -6.529 1.00 0.76 C ATOM 834 OD1 ASP A 64 2.521 8.527 -6.631 1.00 1.09 O1- ATOM 835 OD2 ASP A 64 0.786 7.308 -6.093 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 4.291 6.518 -5.560 1.00 0.00 H new ATOM 0 HB2 ASP A 64 3.311 6.362 -7.800 1.00 0.02 H new ATOM 0 HB3 ASP A 64 2.004 5.377 -7.173 1.00 0.02 H new ATOM 840 N MET A 65 2.122 4.148 -4.580 1.00 0.00 N ATOM 841 CA MET A 65 1.286 3.670 -3.457 1.00 0.00 C ATOM 842 C MET A 65 2.144 3.504 -2.179 1.00 0.00 C ATOM 843 O MET A 65 1.687 3.819 -1.074 1.00 0.00 O ATOM 844 CB MET A 65 0.599 2.349 -3.823 1.00 0.07 C ATOM 845 CG MET A 65 -0.462 1.918 -2.821 1.00 1.15 C ATOM 846 SD MET A 65 -1.419 0.490 -3.379 1.00 1.82 S ATOM 847 CE MET A 65 -2.078 1.102 -4.929 1.00 2.28 C ATOM 0 H MET A 65 2.162 3.507 -5.372 1.00 0.00 H new ATOM 0 HA MET A 65 0.514 4.413 -3.259 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.140 2.448 -4.806 1.00 0.07 H new ATOM 0 HB3 MET A 65 1.353 1.566 -3.901 1.00 0.07 H new ATOM 0 HG2 MET A 65 0.018 1.679 -1.872 1.00 1.15 H new ATOM 0 HG3 MET A 65 -1.139 2.752 -2.635 1.00 1.15 H new ATOM 0 HE1 MET A 65 -2.987 0.555 -5.179 1.00 2.28 H new ATOM 0 HE2 MET A 65 -2.308 2.163 -4.833 1.00 2.28 H new ATOM 0 HE3 MET A 65 -1.340 0.961 -5.719 1.00 2.28 H new ATOM 857 N ALA A 66 3.378 3.014 -2.332 1.00 0.00 N ATOM 858 CA ALA A 66 4.292 2.829 -1.189 1.00 0.00 C ATOM 859 C ALA A 66 4.582 4.219 -0.574 1.00 0.00 C ATOM 860 O ALA A 66 4.496 4.392 0.648 1.00 0.00 O ATOM 861 CB ALA A 66 5.580 2.150 -1.631 1.00 0.00 C ATOM 0 H ALA A 66 3.771 2.737 -3.232 1.00 0.00 H new ATOM 0 HA ALA A 66 3.829 2.184 -0.443 1.00 0.00 H new ATOM 0 HB1 ALA A 66 6.238 2.024 -0.772 1.00 0.00 H new ATOM 0 HB2 ALA A 66 5.349 1.174 -2.057 1.00 0.00 H new ATOM 0 HB3 ALA A 66 6.077 2.765 -2.381 1.00 0.00 H new ATOM 867 N PHE A 67 4.922 5.202 -1.418 1.00 0.00 N ATOM 868 CA PHE A 67 5.206 6.548 -0.923 1.00 0.00 C ATOM 869 C PHE A 67 3.953 7.123 -0.242 1.00 0.00 C ATOM 870 O PHE A 67 4.050 7.754 0.807 1.00 0.00 O ATOM 871 CB PHE A 67 5.655 7.450 -2.077 1.00 0.02 C ATOM 872 CG PHE A 67 6.324 8.723 -1.634 1.00 0.69 C ATOM 873 CD1 PHE A 67 5.575 9.841 -1.303 1.00 1.48 C ATOM 874 CD2 PHE A 67 7.705 8.800 -1.555 1.00 0.79 C ATOM 875 CE1 PHE A 67 6.192 11.011 -0.901 1.00 2.10 C ATOM 876 CE2 PHE A 67 8.327 9.966 -1.155 1.00 1.35 C ATOM 877 CZ PHE A 67 7.569 11.074 -0.826 1.00 1.97 C ATOM 0 H PHE A 67 5.005 5.091 -2.429 1.00 0.00 H new ATOM 0 HA PHE A 67 6.013 6.501 -0.192 1.00 0.00 H new ATOM 0 HB2 PHE A 67 6.342 6.893 -2.714 1.00 0.02 H new ATOM 0 HB3 PHE A 67 4.787 7.701 -2.687 1.00 0.02 H new ATOM 0 HD1 PHE A 67 4.497 9.798 -1.360 1.00 1.48 H new ATOM 0 HD2 PHE A 67 8.303 7.937 -1.809 1.00 0.79 H new ATOM 0 HE1 PHE A 67 5.597 11.875 -0.646 1.00 2.10 H new ATOM 0 HE2 PHE A 67 9.405 10.012 -1.099 1.00 1.35 H new ATOM 0 HZ PHE A 67 8.053 11.987 -0.511 1.00 1.97 H new ATOM 887 N GLN A 68 2.788 6.895 -0.842 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 1.983 1.00 0.00 O ATOM 891 CB GLN A 68 0.345 7.007 -1.168 1.00 0.03 C ATOM 892 CG GLN A 68 0.368 7.574 -2.580 1.00 1.08 C ATOM 893 CD GLN A 68 0.472 9.085 -2.629 1.00 1.66 C ATOM 894 OE1 GLN A 68 0.052 9.786 -1.704 1.00 2.38 O ATOM 895 NE2 GLN A 68 1.005 9.598 -3.727 1.00 2.32 N ATOM 0 H GLN A 68 2.686 6.370 -1.710 1.00 0.00 H new ATOM 0 HA GLN A 68 1.647 8.476 -0.254 1.00 0.00 H new ATOM 0 HB2 GLN A 68 0.297 5.920 -1.231 1.00 0.03 H new ATOM 0 HB3 GLN A 68 -0.570 7.338 -0.676 1.00 0.03 H new ATOM 0 HG2 GLN A 68 1.210 7.143 -3.121 1.00 1.08 H new ATOM 0 HG3 GLN A 68 -0.538 7.264 -3.101 1.00 1.08 H new ATOM 0 HE21 GLN A 68 1.340 8.982 -4.467 1.00 2.32 H new ATOM 0 HE22 GLN A 68 1.081 10.610 -3.832 1.00 2.32 H new ATOM 904 N GLN A 69 1.623 5.621 1.371 1.00 0.00 N ATOM 905 CA GLN A 69 1.409 5.013 2.684 1.00 0.00 C ATOM 906 C GLN A 69 2.559 5.101 3.660 1.00 0.00 C ATOM 907 O GLN A 69 2.439 4.635 4.798 1.00 0.00 O ATOM 908 CB GLN A 69 1.034 3.541 2.466 1.00 0.03 C ATOM 909 CG GLN A 69 0.440 2.851 3.685 1.00 1.01 C ATOM 910 CD GLN A 69 0.188 1.375 3.452 1.00 1.49 C ATOM 911 OE1 GLN A 69 -0.085 0.947 2.330 1.00 2.11 O ATOM 912 NE2 GLN A 69 0.268 0.588 4.511 1.00 2.22 N ATOM 0 H GLN A 69 2.051 5.003 0.682 1.00 0.00 H new ATOM 0 HA GLN A 69 0.616 5.594 3.155 1.00 0.00 H new ATOM 0 HB2 GLN A 69 0.319 3.480 1.646 1.00 0.03 H new ATOM 0 HB3 GLN A 69 1.924 2.995 2.154 1.00 0.03 H new ATOM 0 HG2 GLN A 69 1.116 2.972 4.532 1.00 1.01 H new ATOM 0 HG3 GLN A 69 -0.497 3.338 3.953 1.00 1.01 H new ATOM 0 HE21 GLN A 69 0.497 0.982 5.423 1.00 2.22 H new ATOM 0 HE22 GLN A 69 0.101 -0.414 4.416 1.00 2.22 H new ATOM 921 N SER A 70 3.666 5.694 3.224 1.00 0.00 N ATOM 922 CA SER A 70 4.873 5.841 4.046 1.00 0.00 C ATOM 923 C SER A 70 4.823 6.863 5.151 1.00 0.00 C ATOM 924 O SER A 70 5.678 6.867 6.046 1.00 0.00 O ATOM 925 CB SER A 70 6.062 6.137 3.124 1.00 0.02 C ATOM 926 OG SER A 70 7.299 6.022 3.810 1.00 1.27 O ATOM 0 H SER A 70 3.756 6.089 2.288 1.00 0.00 H new ATOM 0 HA SER A 70 4.972 4.892 4.572 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.048 5.448 2.280 1.00 0.02 H new ATOM 0 HB3 SER A 70 5.964 7.143 2.716 1.00 0.02 H new ATOM 0 HG SER A 70 7.159 6.181 4.767 1.00 1.27 H new ATOM 932 N GLY A 71 3.822 7.726 5.104 1.00 0.04 N ATOM 933 CA GLY A 71 3.635 8.705 6.152 1.00 0.08 C ATOM 934 C GLY A 71 2.223 8.683 6.697 1.00 0.99 C ATOM 935 O GLY A 71 1.667 9.725 7.046 1.00 1.78 O ATOM 0 H GLY A 71 3.132 7.766 4.354 1.00 0.04 H new ATOM 0 HA2 GLY A 71 4.340 8.511 6.961 1.00 0.08 H new ATOM 0 HA3 GLY A 71 3.860 9.699 5.765 1.00 0.08 H new