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 Single : A 31 THR OG1 : rot 67:sc= 1.1 USER MOD Single : A 34 LYS NZ :NH3+ -132:sc= -1.13 (180deg=-3.49!) USER MOD Single : A 37 GLN : amide:sc= -2.02! K(o=-2!,f=-0.99) USER MOD Single : A 38 ASN : amide:sc= -0.0233 K(o=-0.023,f=-9!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.129 X(o=-0.13,f=-0.081) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -150:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 161:sc= 0.775 (180deg=0.0124) USER MOD Single : A 55 LYS NZ :NH3+ -134:sc= -1.05 (180deg=-3.76!) USER MOD Single : A 56 LYS NZ :NH3+ -171:sc=-0.00313 (180deg=-0.107) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.687 K(o=-0.69,f=0) USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 70 SER OG : rot -22:sc= 0.325 USER MOD ----------------------------------------------------------------- ATOM 171 N ARG A 25 0.750 -8.217 -4.269 1.00 0.54 N ATOM 172 CA ARG A 25 1.023 -6.791 -4.388 1.00 0.12 C ATOM 173 C ARG A 25 1.116 -6.122 -3.024 1.00 0.03 C ATOM 174 O ARG A 25 2.137 -5.524 -2.694 1.00 0.07 O ATOM 175 CB ARG A 25 -0.058 -6.099 -5.216 1.00 0.57 C ATOM 176 CG ARG A 25 -0.026 -6.445 -6.695 1.00 1.18 C ATOM 177 CD ARG A 25 -1.191 -5.801 -7.426 1.00 1.47 C ATOM 178 NE ARG A 25 -2.471 -6.313 -6.942 1.00 2.21 N ATOM 179 CZ ARG A 25 -3.368 -5.593 -6.271 1.00 2.75 C ATOM 180 NH1 ARG A 25 -3.162 -4.303 -6.037 1.00 2.84 N1+ ATOM 181 NH2 ARG A 25 -4.477 -6.169 -5.829 1.00 3.57 N ATOM 0 HA ARG A 25 1.985 -6.691 -4.891 1.00 0.12 H new ATOM 0 HB2 ARG A 25 -1.035 -6.366 -4.813 1.00 0.57 H new ATOM 0 HB3 ARG A 25 0.049 -5.020 -5.104 1.00 0.57 H new ATOM 0 HG2 ARG A 25 0.914 -6.108 -7.132 1.00 1.18 H new ATOM 0 HG3 ARG A 25 -0.066 -7.527 -6.821 1.00 1.18 H new ATOM 0 HD2 ARG A 25 -1.155 -4.720 -7.291 1.00 1.47 H new ATOM 0 HD3 ARG A 25 -1.102 -5.992 -8.496 1.00 1.47 H new ATOM 0 HE ARG A 25 -2.693 -7.290 -7.131 1.00 2.21 H new ATOM 0 HH11 ARG A 25 -2.310 -3.854 -6.372 1.00 2.84 H new ATOM 0 HH12 ARG A 25 -3.856 -3.761 -5.522 1.00 2.84 H new ATOM 0 HH21 ARG A 25 -4.641 -7.161 -6.003 1.00 3.57 H new ATOM 0 HH22 ARG A 25 -5.166 -5.621 -5.315 1.00 3.57 H new ATOM 195 N GLU A 26 0.063 -6.248 -2.223 1.00 0.00 N ATOM 196 CA GLU A 26 -0.044 -5.475 -0.958 1.00 0.00 C ATOM 197 C GLU A 26 1.117 -5.773 -0.002 1.00 0.00 C ATOM 198 O GLU A 26 1.728 -4.840 0.519 1.00 0.00 O ATOM 199 CB GLU A 26 -1.421 -5.608 -0.266 1.00 0.04 C ATOM 200 CG GLU A 26 -1.989 -7.015 -0.154 1.00 1.19 C ATOM 201 CD GLU A 26 -2.643 -7.496 -1.431 1.00 1.92 C ATOM 202 OE1 GLU A 26 -3.845 -7.223 -1.632 1.00 2.45 O ATOM 203 OE2 GLU A 26 -1.947 -8.133 -2.249 1.00 2.56 O1- ATOM 0 H GLU A 26 -0.727 -6.866 -2.410 1.00 0.00 H new ATOM 0 HA GLU A 26 0.036 -4.427 -1.246 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.340 -5.191 0.738 1.00 0.04 H new ATOM 0 HB3 GLU A 26 -2.138 -4.993 -0.810 1.00 0.04 H new ATOM 0 HG2 GLU A 26 -1.188 -7.703 0.118 1.00 1.19 H new ATOM 0 HG3 GLU A 26 -2.720 -7.042 0.654 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 2.560 -7.410 1.139 1.00 0.00 C ATOM 212 C PRO A 27 3.888 -6.842 0.560 1.00 0.00 C ATOM 213 O PRO A 27 4.757 -6.435 1.322 1.00 0.00 O ATOM 214 CB PRO A 27 2.585 -8.944 1.145 1.00 0.01 C ATOM 215 CG PRO A 27 1.238 -9.350 0.663 1.00 0.46 C ATOM 216 CD PRO A 27 0.816 -8.285 -0.304 1.00 0.02 C ATOM 0 HA PRO A 27 2.447 -6.996 2.141 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.370 -9.329 0.494 1.00 0.01 H new ATOM 0 HB3 PRO A 27 2.781 -9.332 2.145 1.00 0.01 H new ATOM 0 HG2 PRO A 27 1.273 -10.326 0.180 1.00 0.46 H new ATOM 0 HG3 PRO A 27 0.533 -9.429 1.491 1.00 0.46 H new ATOM 0 HD2 PRO A 27 1.166 -8.496 -1.315 1.00 0.02 H new ATOM 0 HD3 PRO A 27 -0.269 -8.193 -0.355 1.00 0.02 H new ATOM 224 N LEU A 28 4.025 -6.816 -0.773 1.00 0.00 N ATOM 225 CA LEU A 28 5.239 -6.279 -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 6.282 -4.183 -0.818 1.00 0.00 O ATOM 228 CB LEU A 28 5.254 -6.601 -2.929 1.00 0.02 C ATOM 229 CG LEU A 28 6.546 -6.225 -3.656 1.00 0.88 C ATOM 230 CD1 LEU A 28 7.740 -6.917 -3.014 1.00 1.71 C ATOM 231 CD2 LEU A 28 6.456 -6.589 -5.127 1.00 1.57 C ATOM 0 H LEU A 28 3.315 -7.158 -1.421 1.00 0.00 H new ATOM 0 HA LEU A 28 6.128 -6.744 -1.006 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.080 -7.669 -3.058 1.00 0.02 H new ATOM 0 HB3 LEU A 28 4.422 -6.083 -3.406 1.00 0.02 H new ATOM 0 HG LEU A 28 6.683 -5.147 -3.574 1.00 0.88 H new ATOM 0 HD11 LEU A 28 8.651 -6.638 -3.544 1.00 1.71 H new ATOM 0 HD12 LEU A 28 7.820 -6.612 -1.971 1.00 1.71 H new ATOM 0 HD13 LEU A 28 7.606 -7.997 -3.067 1.00 1.71 H new ATOM 0 HD21 LEU A 28 7.384 -6.314 -5.627 1.00 1.57 H new ATOM 0 HD22 LEU A 28 6.294 -7.662 -5.227 1.00 1.57 H new ATOM 0 HD23 LEU A 28 5.625 -6.053 -5.584 1.00 1.57 H new ATOM 243 N ILE A 29 4.128 -4.088 -1.422 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 0.273 1.00 0.00 C ATOM 246 O ILE A 29 5.054 -1.434 0.591 1.00 0.00 O ATOM 247 CB ILE A 29 2.538 -2.151 -1.500 1.00 0.06 C ATOM 248 CG1 ILE A 29 2.122 -2.475 -2.935 1.00 0.43 C ATOM 249 CG2 ILE A 29 2.432 -0.653 -1.242 1.00 0.43 C ATOM 250 CD1 ILE A 29 0.691 -2.100 -3.255 1.00 1.07 C ATOM 0 H ILE A 29 3.278 -4.544 -1.753 1.00 0.01 H new ATOM 0 HA ILE A 29 4.636 -2.119 -1.913 1.00 0.01 H new ATOM 0 HB ILE A 29 1.861 -2.671 -0.823 1.00 0.06 H new ATOM 0 HG12 ILE A 29 2.787 -1.953 -3.623 1.00 0.43 H new ATOM 0 HG13 ILE A 29 2.256 -3.542 -3.110 1.00 0.43 H new ATOM 0 HG21 ILE A 29 1.414 -0.320 -1.443 1.00 0.43 H new ATOM 0 HG22 ILE A 29 2.683 -0.444 -0.202 1.00 0.43 H new ATOM 0 HG23 ILE A 29 3.123 -0.121 -1.896 1.00 0.43 H new ATOM 0 HD11 ILE A 29 0.470 -2.360 -4.290 1.00 1.07 H new ATOM 0 HD12 ILE A 29 0.016 -2.642 -2.592 1.00 1.07 H new ATOM 0 HD13 ILE A 29 0.555 -1.028 -3.113 1.00 1.07 H new ATOM 262 N ALA A 30 3.784 -3.197 1.174 1.00 0.00 N ATOM 263 CA ALA A 30 4.039 -3.054 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 3.304 -4.133 3.401 1.00 0.01 C ATOM 0 H ALA A 30 3.169 -3.974 0.931 1.00 0.00 H new ATOM 0 HA ALA A 30 3.667 -2.086 2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.505 -4.010 4.465 1.00 0.01 H new ATOM 0 HB2 ALA A 30 2.232 -4.047 3.222 1.00 0.01 H new ATOM 0 HB3 ALA A 30 3.648 -5.116 3.078 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 -4.219 2.343 1.00 0.00 C ATOM 274 C THR A 31 8.403 -2.937 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 8.200 -5.447 1.552 1.00 0.08 C ATOM 277 OG1 THR A 31 7.475 -6.616 1.965 1.00 0.99 O ATOM 278 CG2 THR A 31 9.691 -5.673 1.762 1.00 1.09 C ATOM 0 H THR A 31 5.820 -4.696 1.530 1.00 0.00 H new ATOM 0 HA THR A 31 7.939 -4.384 3.394 1.00 0.00 H new ATOM 0 HB THR A 31 8.029 -5.259 0.492 1.00 0.08 H new ATOM 0 HG1 THR A 31 6.536 -6.530 1.697 1.00 0.99 H new ATOM 0 HG21 THR A 31 10.011 -6.545 1.192 1.00 1.09 H new ATOM 0 HG22 THR A 31 10.243 -4.796 1.424 1.00 1.09 H new ATOM 0 HG23 THR A 31 9.888 -5.840 2.821 1.00 1.09 H new ATOM 286 N ALA A 32 7.920 -2.405 0.711 1.00 0.00 N ATOM 287 CA ALA A 32 8.473 -1.180 0.115 1.00 0.00 C ATOM 288 C ALA A 32 8.275 0.010 1.083 1.00 0.00 C ATOM 289 O ALA A 32 9.125 0.893 1.151 1.00 0.00 O ATOM 290 CB ALA A 32 7.812 -0.892 -1.224 1.00 0.00 C ATOM 0 H ALA A 32 7.142 -2.806 0.188 1.00 0.00 H new ATOM 0 HA ALA A 32 9.540 -1.323 -0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.234 0.018 -1.650 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 -1.080 1.00 0.00 H new ATOM 296 N VAL A 33 7.162 0.022 1.822 1.00 0.00 N ATOM 297 CA VAL A 33 6.889 1.093 2.782 1.00 0.00 C ATOM 298 C VAL A 33 7.980 1.044 3.891 1.00 0.00 C ATOM 299 O VAL A 33 8.516 2.082 4.284 1.00 0.00 O ATOM 300 CB VAL A 33 5.486 0.966 3.419 1.00 0.01 C ATOM 301 CG1 VAL A 33 5.280 2.027 4.490 1.00 0.03 C ATOM 302 CG2 VAL A 33 4.404 1.072 2.356 1.00 0.02 C ATOM 0 H VAL A 33 6.438 -0.695 1.774 1.00 0.00 H new ATOM 0 HA VAL A 33 6.912 2.046 2.253 1.00 0.00 H new ATOM 0 HB VAL A 33 5.416 -0.015 3.889 1.00 0.01 H new ATOM 0 HG11 VAL A 33 4.286 1.918 4.924 1.00 0.03 H new ATOM 0 HG12 VAL A 33 6.032 1.907 5.270 1.00 0.03 H new ATOM 0 HG13 VAL A 33 5.375 3.017 4.044 1.00 0.03 H new ATOM 0 HG21 VAL A 33 3.424 0.980 2.824 1.00 0.02 H new ATOM 0 HG22 VAL A 33 4.478 2.038 1.856 1.00 0.02 H new ATOM 0 HG23 VAL A 33 4.533 0.274 1.625 1.00 0.02 H new ATOM 312 N LYS A 34 8.298 -0.167 4.375 1.00 0.00 N ATOM 313 CA LYS A 34 9.318 -0.363 5.432 1.00 0.00 C ATOM 314 C LYS A 34 10.671 0.110 4.921 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 9.373 -1.832 5.853 1.00 0.03 C ATOM 317 CG LYS A 34 8.077 -2.322 6.479 1.00 1.12 C ATOM 318 CD LYS A 34 8.117 -3.802 6.837 1.00 1.73 C ATOM 319 CE LYS A 34 9.056 -4.100 8.002 1.00 2.35 C ATOM 320 NZ LYS A 34 10.490 -4.103 7.601 1.00 3.06 N1+ ATOM 0 H LYS A 34 7.864 -1.032 4.053 1.00 0.00 H new ATOM 0 HA LYS A 34 9.049 0.224 6.310 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.603 -2.445 4.982 1.00 0.03 H new ATOM 0 HB3 LYS A 34 10.188 -1.970 6.564 1.00 0.03 H new ATOM 0 HG2 LYS A 34 7.871 -1.741 7.378 1.00 1.12 H new ATOM 0 HG3 LYS A 34 7.254 -2.142 5.787 1.00 1.12 H new ATOM 0 HD2 LYS A 34 7.112 -4.138 7.091 1.00 1.73 H new ATOM 0 HD3 LYS A 34 8.433 -4.374 5.965 1.00 1.73 H new ATOM 0 HE2 LYS A 34 8.904 -3.357 8.785 1.00 2.35 H new ATOM 0 HE3 LYS A 34 8.801 -5.070 8.429 1.00 2.35 H new ATOM 0 HZ1 LYS A 34 10.954 -4.954 7.977 1.00 3.06 H new ATOM 0 HZ2 LYS A 34 10.560 -4.100 6.563 1.00 3.06 H new ATOM 0 HZ3 LYS A 34 10.959 -3.256 7.982 1.00 3.06 H new ATOM 334 N PHE A 35 10.949 -0.222 3.661 1.00 0.00 N ATOM 335 CA PHE A 35 12.188 0.166 3.001 1.00 0.00 C ATOM 336 C PHE A 35 12.262 1.718 2.991 1.00 0.00 C ATOM 337 O PHE A 35 13.263 2.292 3.425 1.00 0.00 O ATOM 338 CB PHE A 35 12.248 -0.403 1.580 1.00 0.02 C ATOM 339 CG PHE A 35 13.489 -0.029 0.810 1.00 0.15 C ATOM 340 CD1 PHE A 35 14.754 -0.407 1.250 1.00 0.28 C ATOM 341 CD2 PHE A 35 13.387 0.700 -0.365 1.00 0.32 C ATOM 342 CE1 PHE A 35 15.881 -0.064 0.527 1.00 0.39 C ATOM 343 CE2 PHE A 35 14.513 1.043 -1.087 1.00 0.43 C ATOM 344 CZ PHE A 35 15.760 0.660 -0.641 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 13.044 -0.239 3.540 1.00 0.00 H new ATOM 0 HB2 PHE A 35 12.183 -1.490 1.634 1.00 0.02 H new ATOM 0 HB3 PHE A 35 11.374 -0.058 1.027 1.00 0.02 H new ATOM 0 HD1 PHE A 35 14.856 -0.973 2.164 1.00 0.28 H new ATOM 0 HD2 PHE A 35 12.413 1.004 -0.720 1.00 0.32 H new ATOM 0 HE1 PHE A 35 16.858 -0.363 0.877 1.00 0.39 H new ATOM 0 HE2 PHE A 35 14.417 1.611 -2.001 1.00 0.43 H new ATOM 0 HZ PHE A 35 16.641 0.927 -1.205 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 11.176 4.556 3.780 1.00 0.00 C ATOM 357 O LEU A 36 11.542 5.732 3.854 1.00 0.00 O ATOM 358 CB LEU A 36 9.867 4.247 1.682 1.00 0.02 C ATOM 359 CG LEU A 36 9.860 5.667 1.121 1.00 0.86 C ATOM 360 CD1 LEU A 36 10.903 5.803 0.024 1.00 1.51 C ATOM 361 CD2 LEU A 36 8.482 6.018 0.591 1.00 1.55 C ATOM 0 H LEU A 36 10.366 1.911 2.156 1.00 0.00 H new ATOM 0 HA LEU A 36 12.040 4.162 1.907 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.714 3.548 0.859 1.00 0.02 H new ATOM 0 HB3 LEU A 36 9.018 4.136 2.356 1.00 0.02 H new ATOM 0 HG LEU A 36 10.108 6.362 1.923 1.00 0.86 H new ATOM 0 HD11 LEU A 36 10.888 6.820 -0.368 1.00 1.51 H new ATOM 0 HD12 LEU A 36 11.890 5.586 0.432 1.00 1.51 H new ATOM 0 HD13 LEU A 36 10.680 5.101 -0.779 1.00 1.51 H new ATOM 0 HD21 LEU A 36 8.492 7.033 0.194 1.00 1.55 H new ATOM 0 HD22 LEU A 36 8.209 5.321 -0.202 1.00 1.55 H new ATOM 0 HD23 LEU A 36 7.754 5.952 1.399 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 4.236 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 9.655 3.891 7.044 1.00 0.04 C ATOM 378 CG GLN A 37 9.767 2.423 7.397 1.00 1.15 C ATOM 379 CD GLN A 37 8.580 1.929 8.194 1.00 1.62 C ATOM 380 OE1 GLN A 37 8.588 1.947 9.424 1.00 2.24 O ATOM 381 NE2 GLN A 37 7.549 1.489 7.495 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 10.649 5.503 6.061 1.00 0.00 H new ATOM 0 HB2 GLN A 37 9.605 4.470 7.966 1.00 0.04 H new ATOM 0 HB3 GLN A 37 8.716 4.053 6.515 1.00 0.04 H new ATOM 0 HG2 GLN A 37 9.855 1.838 6.482 1.00 1.15 H new ATOM 0 HG3 GLN A 37 10.680 2.259 7.970 1.00 1.15 H new ATOM 0 HE21 GLN A 37 7.585 1.492 6.476 1.00 2.28 H new ATOM 0 HE22 GLN A 37 6.717 1.146 7.975 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 3.137 6.872 1.00 0.00 C ATOM 392 C ASN A 38 15.242 4.375 6.895 1.00 0.00 C ATOM 393 O ASN A 38 15.328 5.095 5.902 1.00 0.00 O ATOM 394 CB ASN A 38 15.048 2.035 6.060 1.00 0.03 C ATOM 395 CG ASN A 38 16.447 1.723 6.545 1.00 0.88 C ATOM 396 OD1 ASN A 38 17.418 2.354 6.126 1.00 1.66 O ATOM 397 ND2 ASN A 38 16.562 0.742 7.422 1.00 1.27 N ATOM 0 H ASN A 38 12.849 2.940 5.420 1.00 0.00 H new ATOM 0 HA ASN A 38 14.227 2.809 7.902 1.00 0.00 H new ATOM 0 HB2 ASN A 38 14.443 1.130 6.107 1.00 0.03 H new ATOM 0 HB3 ASN A 38 15.091 2.336 5.013 1.00 0.03 H new ATOM 0 HD21 ASN A 38 17.482 0.482 7.778 1.00 1.27 H new ATOM 0 HD22 ASN A 38 15.731 0.245 7.743 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 5.791 8.205 1.00 0.00 C ATOM 406 C SER A 39 17.856 5.965 7.172 1.00 0.00 C ATOM 407 O SER A 39 18.055 7.073 6.661 1.00 0.00 O ATOM 408 CB SER A 39 17.375 5.750 9.605 1.00 0.02 C ATOM 409 OG SER A 39 18.135 6.915 9.875 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 16.114 6.656 8.066 1.00 0.00 H new ATOM 0 HB2 SER A 39 16.583 5.651 10.347 1.00 0.02 H new ATOM 0 HB3 SER A 39 18.011 4.870 9.699 1.00 0.02 H new ATOM 0 HG SER A 39 18.512 6.858 10.778 1.00 1.29 H new ATOM 415 N ARG A 40 18.565 4.882 6.869 1.00 0.00 N ATOM 416 CA ARG A 40 19.644 4.924 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 19.622 5.963 3.720 1.00 0.00 O ATOM 419 CB ARG A 40 20.444 3.627 5.927 1.00 0.04 C ATOM 420 CG ARG A 40 21.158 3.401 7.249 1.00 0.70 C ATOM 421 CD ARG A 40 22.150 4.515 7.546 1.00 1.41 C ATOM 422 NE ARG A 40 23.225 4.568 6.555 1.00 2.12 N ATOM 423 CZ ARG A 40 23.783 5.697 6.115 1.00 3.08 C ATOM 424 NH1 ARG A 40 23.346 6.877 6.548 1.00 3.56 N1+ ATOM 425 NH2 ARG A 40 24.776 5.646 5.234 1.00 3.96 N ATOM 0 H ARG A 40 18.414 3.965 7.290 1.00 0.00 H new ATOM 0 HA ARG A 40 20.322 5.743 6.123 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.773 2.789 5.737 1.00 0.04 H new ATOM 0 HB3 ARG A 40 21.179 3.635 5.123 1.00 0.04 H new ATOM 0 HG2 ARG A 40 20.425 3.341 8.054 1.00 0.70 H new ATOM 0 HG3 ARG A 40 21.681 2.445 7.222 1.00 0.70 H new ATOM 0 HD2 ARG A 40 21.627 5.471 7.565 1.00 1.41 H new ATOM 0 HD3 ARG A 40 22.577 4.365 8.537 1.00 1.41 H new ATOM 0 HE ARG A 40 23.570 3.686 6.177 1.00 2.12 H new ATOM 0 HH11 ARG A 40 22.580 6.922 7.220 1.00 3.56 H new ATOM 0 HH12 ARG A 40 23.777 7.737 6.208 1.00 3.56 H new ATOM 0 HH21 ARG A 40 25.111 4.744 4.895 1.00 3.96 H new ATOM 0 HH22 ARG A 40 25.203 6.509 4.897 1.00 3.96 H new ATOM 439 N VAL A 41 17.960 4.518 4.183 1.00 0.00 N ATOM 440 CA VAL A 41 17.309 4.667 2.887 1.00 0.00 C ATOM 441 C VAL A 41 16.862 6.104 2.635 1.00 0.00 C ATOM 442 O VAL A 41 17.041 6.627 1.534 1.00 0.00 O ATOM 443 CB VAL A 41 16.091 3.732 2.768 1.00 0.03 C ATOM 444 CG1 VAL A 41 15.321 3.982 1.478 1.00 0.06 C ATOM 445 CG2 VAL A 41 16.551 2.294 2.840 1.00 0.10 C ATOM 0 H VAL A 41 17.491 3.870 4.816 1.00 0.00 H new ATOM 0 HA VAL A 41 18.050 4.397 2.135 1.00 0.00 H new ATOM 0 HB VAL A 41 15.414 3.939 3.597 1.00 0.03 H new ATOM 0 HG11 VAL A 41 14.468 3.305 1.426 1.00 0.06 H new ATOM 0 HG12 VAL A 41 14.968 5.013 1.459 1.00 0.06 H new ATOM 0 HG13 VAL A 41 15.975 3.807 0.624 1.00 0.06 H new ATOM 0 HG21 VAL A 41 15.689 1.632 2.756 1.00 0.10 H new ATOM 0 HG22 VAL A 41 17.245 2.093 2.024 1.00 0.10 H new ATOM 0 HG23 VAL A 41 17.051 2.119 3.793 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 15.811 8.123 3.544 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 16.631 10.266 2.848 1.00 0.00 O ATOM 459 CB ARG A 42 15.153 8.581 4.846 1.00 0.05 C ATOM 460 CG ARG A 42 13.979 7.754 5.330 1.00 1.16 C ATOM 461 CD ARG A 42 13.403 8.382 6.588 1.00 1.46 C ATOM 462 NE ARG A 42 12.423 7.538 7.258 1.00 2.00 N ATOM 463 CZ ARG A 42 11.347 8.013 7.882 1.00 2.62 C ATOM 464 NH1 ARG A 42 11.080 9.313 7.849 1.00 2.86 N1+ ATOM 465 NH2 ARG A 42 10.541 7.189 8.539 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 15.110 8.100 2.710 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.912 8.590 5.629 1.00 0.05 H new ATOM 0 HB3 ARG A 42 14.817 9.610 4.717 1.00 0.05 H new ATOM 0 HG2 ARG A 42 13.215 7.699 4.555 1.00 1.16 H new ATOM 0 HG3 ARG A 42 14.299 6.732 5.534 1.00 1.16 H new ATOM 0 HD2 ARG A 42 14.216 8.603 7.280 1.00 1.46 H new ATOM 0 HD3 ARG A 42 12.937 9.333 6.330 1.00 1.46 H new ATOM 0 HE ARG A 42 12.569 6.529 7.249 1.00 2.00 H new ATOM 0 HH11 ARG A 42 11.699 9.948 7.346 1.00 2.86 H new ATOM 0 HH12 ARG A 42 10.256 9.677 8.327 1.00 2.86 H new ATOM 0 HH21 ARG A 42 10.745 6.190 8.567 1.00 3.47 H new ATOM 0 HH22 ARG A 42 9.717 7.554 9.017 1.00 3.47 H new ATOM 479 N GLN A 43 18.162 8.721 3.450 1.00 0.00 N ATOM 480 CA GLN A 43 19.303 9.598 3.203 1.00 0.00 C ATOM 481 C GLN A 43 19.651 9.680 1.719 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 20.519 9.120 3.997 1.00 0.03 C ATOM 484 CG GLN A 43 20.288 9.067 5.498 1.00 1.21 C ATOM 485 CD GLN A 43 19.931 10.420 6.082 1.00 1.79 C ATOM 486 OE1 GLN A 43 20.805 11.184 6.489 1.00 2.41 O ATOM 487 NE2 GLN A 43 18.646 10.720 6.144 1.00 2.48 N ATOM 0 H GLN A 43 18.410 7.788 3.781 1.00 0.00 H new ATOM 0 HA GLN A 43 19.022 10.598 3.533 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.803 8.127 3.647 1.00 0.03 H new ATOM 0 HB3 GLN A 43 21.359 9.783 3.791 1.00 0.03 H new ATOM 0 HG2 GLN A 43 19.487 8.360 5.714 1.00 1.21 H new ATOM 0 HG3 GLN A 43 21.186 8.690 5.987 1.00 1.21 H new ATOM 0 HE21 GLN A 43 17.951 10.060 5.796 1.00 2.48 H new ATOM 0 HE22 GLN A 43 18.349 11.612 6.540 1.00 2.48 H new ATOM 496 N SER A 44 19.194 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 18.526 9.547 -1.272 1.00 0.00 C ATOM 499 O SER A 44 17.391 9.779 -0.844 1.00 0.00 O ATOM 500 CB SER A 44 19.416 7.234 -0.981 1.00 0.04 C ATOM 501 OG SER A 44 20.397 6.431 -0.343 1.00 0.95 O ATOM 0 H SER A 44 18.633 7.917 1.293 1.00 0.00 H new ATOM 0 HA SER A 44 20.473 9.064 -0.623 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.425 6.817 -0.799 1.00 0.04 H new ATOM 0 HB3 SER A 44 19.574 7.219 -2.059 1.00 0.04 H new ATOM 0 HG SER A 44 20.341 5.514 -0.684 1.00 0.95 H new ATOM 507 N PRO A 45 18.975 10.057 -2.441 1.00 0.00 N ATOM 508 CA PRO A 45 18.120 10.904 -3.262 1.00 0.00 C ATOM 509 C PRO A 45 16.835 10.161 -3.644 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 18.972 11.185 -4.505 1.00 0.00 C ATOM 512 CG PRO A 45 20.378 10.929 -4.083 1.00 0.02 C ATOM 513 CD PRO A 45 20.311 9.865 -3.025 1.00 0.01 C ATOM 0 HA PRO A 45 17.806 11.814 -2.750 1.00 0.00 H new ATOM 0 HB2 PRO A 45 18.686 10.537 -5.333 1.00 0.00 H new ATOM 0 HB3 PRO A 45 18.844 12.213 -4.846 1.00 0.00 H new ATOM 0 HG2 PRO A 45 20.984 10.601 -4.927 1.00 0.02 H new ATOM 0 HG3 PRO A 45 20.839 11.837 -3.694 1.00 0.02 H new ATOM 0 HD2 PRO A 45 20.426 8.867 -3.449 1.00 0.01 H new ATOM 0 HD3 PRO A 45 21.098 9.987 -2.280 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 14.463 10.345 -4.151 1.00 0.00 C ATOM 523 C LEU A 46 14.556 9.406 -5.367 1.00 0.00 C ATOM 524 O LEU A 46 14.077 8.271 -5.306 1.00 0.00 O ATOM 525 CB LEU A 46 13.397 11.431 -4.389 1.00 0.03 C ATOM 526 CG LEU A 46 13.731 12.510 -5.425 1.00 1.24 C ATOM 527 CD1 LEU A 46 12.453 13.080 -6.018 1.00 2.00 C ATOM 528 CD2 LEU A 46 14.540 13.629 -4.790 1.00 1.95 C ATOM 0 H LEU A 46 15.739 11.924 -3.652 1.00 0.00 H new ATOM 0 HA LEU A 46 14.150 9.746 -3.296 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.474 10.940 -4.696 1.00 0.03 H new ATOM 0 HB3 LEU A 46 13.195 11.924 -3.438 1.00 0.03 H new ATOM 0 HG LEU A 46 14.324 12.052 -6.217 1.00 1.24 H new ATOM 0 HD11 LEU A 46 12.703 13.846 -6.753 1.00 2.00 H new ATOM 0 HD12 LEU A 46 11.889 12.283 -6.502 1.00 2.00 H new ATOM 0 HD13 LEU A 46 11.849 13.521 -5.225 1.00 2.00 H new ATOM 0 HD21 LEU A 46 14.767 14.385 -5.541 1.00 1.95 H new ATOM 0 HD22 LEU A 46 13.964 14.081 -3.983 1.00 1.95 H new ATOM 0 HD23 LEU A 46 15.470 13.224 -4.390 1.00 1.95 H new ATOM 540 N ALA A 47 15.168 9.882 -6.457 1.00 0.00 N ATOM 541 CA ALA A 47 15.315 9.084 -7.684 1.00 0.00 C ATOM 542 C ALA A 47 15.966 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 16.112 9.860 -8.721 1.00 0.01 C ATOM 0 H ALA A 47 15.571 10.817 -6.516 1.00 0.00 H new ATOM 0 HA ALA A 47 14.311 8.890 -8.061 1.00 0.00 H new ATOM 0 HB1 ALA A 47 16.215 9.260 -9.625 1.00 0.01 H new ATOM 0 HB2 ALA A 47 15.593 10.788 -8.959 1.00 0.01 H new ATOM 0 HB3 ALA A 47 17.101 10.089 -8.323 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 -5.404 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 18.816 6.893 -5.133 1.00 0.02 C ATOM 555 OG1 THR A 48 19.606 7.947 -5.698 1.00 0.11 O ATOM 556 CG2 THR A 48 19.690 5.684 -4.855 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 18.095 6.081 -6.992 1.00 0.00 H new ATOM 0 HB THR A 48 18.384 7.230 -4.191 1.00 0.02 H new ATOM 0 HG1 THR A 48 20.531 7.866 -5.386 1.00 0.11 H new ATOM 0 HG21 THR A 48 20.493 5.965 -4.174 1.00 0.13 H new ATOM 0 HG22 THR A 48 19.088 4.897 -4.401 1.00 0.13 H new ATOM 0 HG23 THR A 48 20.117 5.321 -5.790 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 14.918 5.196 -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 3.388 -4.701 1.00 0.00 O ATOM 568 CB ARG A 49 14.213 6.055 -2.716 1.00 0.04 C ATOM 569 CG ARG A 49 15.197 6.777 -1.800 1.00 0.59 C ATOM 570 CD ARG A 49 14.568 7.958 -1.074 1.00 0.63 C ATOM 571 NE ARG A 49 13.742 7.555 0.064 1.00 1.10 N ATOM 572 CZ ARG A 49 13.345 8.398 1.023 1.00 1.25 C ATOM 573 NH1 ARG A 49 13.694 9.681 0.973 1.00 1.08 N1+ ATOM 574 NH2 ARG A 49 12.604 7.961 2.035 1.00 2.30 N ATOM 0 H ARG A 49 15.842 7.020 -4.265 1.00 0.00 H new ATOM 0 HA ARG A 49 15.430 4.377 -3.271 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.578 6.789 -3.212 1.00 0.04 H new ATOM 0 HB3 ARG A 49 13.560 5.422 -2.115 1.00 0.04 H new ATOM 0 HG2 ARG A 49 15.588 6.072 -1.067 1.00 0.59 H new ATOM 0 HG3 ARG A 49 16.045 7.128 -2.389 1.00 0.59 H new ATOM 0 HD2 ARG A 49 15.357 8.625 -0.725 1.00 0.63 H new ATOM 0 HD3 ARG A 49 13.957 8.526 -1.776 1.00 0.63 H new ATOM 0 HE ARG A 49 13.453 6.579 0.129 1.00 1.10 H new ATOM 0 HH11 ARG A 49 14.266 10.024 0.201 1.00 1.08 H new ATOM 0 HH12 ARG A 49 13.389 10.321 1.706 1.00 1.08 H new ATOM 0 HH21 ARG A 49 12.335 6.978 2.083 1.00 2.30 H new ATOM 0 HH22 ARG A 49 12.304 8.608 2.764 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 12.425 4.896 -6.678 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 12.506 2.779 -7.824 1.00 0.00 O ATOM 592 CB ARG A 50 11.854 6.047 -7.508 1.00 0.06 C ATOM 593 CG ARG A 50 10.843 6.883 -6.743 1.00 1.20 C ATOM 594 CD ARG A 50 10.297 8.025 -7.584 1.00 1.36 C ATOM 595 NE ARG A 50 9.160 8.674 -6.934 1.00 1.99 N ATOM 596 CZ ARG A 50 9.063 9.982 -6.714 1.00 2.57 C ATOM 597 NH1 ARG A 50 10.023 10.808 -7.105 1.00 2.76 N1+ ATOM 598 NH2 ARG A 50 7.991 10.465 -6.102 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 11.599 4.424 -6.145 1.00 0.00 H new ATOM 0 HB2 ARG A 50 12.670 6.688 -7.841 1.00 0.06 H new ATOM 0 HB3 ARG A 50 11.381 5.643 -8.403 1.00 0.06 H new ATOM 0 HG2 ARG A 50 10.020 6.247 -6.416 1.00 1.20 H new ATOM 0 HG3 ARG A 50 11.311 7.286 -5.845 1.00 1.20 H new ATOM 0 HD2 ARG A 50 11.084 8.758 -7.759 1.00 1.36 H new ATOM 0 HD3 ARG A 50 9.992 7.646 -8.559 1.00 1.36 H new ATOM 0 HE ARG A 50 8.387 8.083 -6.628 1.00 1.99 H new ATOM 0 HH11 ARG A 50 10.848 10.442 -7.581 1.00 2.76 H new ATOM 0 HH12 ARG A 50 9.937 11.809 -6.930 1.00 2.76 H new ATOM 0 HH21 ARG A 50 7.247 9.835 -5.803 1.00 3.51 H new ATOM 0 HH22 ARG A 50 7.910 11.467 -5.930 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 1.921 -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 16.302 3.891 -9.451 1.00 0.01 C ATOM 0 H ALA A 51 14.769 5.024 -7.887 1.00 0.00 H new ATOM 0 HA ALA A 51 14.383 3.007 -9.813 1.00 0.00 H new ATOM 0 HB1 ALA A 51 16.839 3.201 -10.102 1.00 0.01 H new ATOM 0 HB2 ALA A 51 16.056 4.796 -10.006 1.00 0.01 H new ATOM 0 HB3 ALA A 51 16.930 4.148 -8.598 1.00 0.01 H new ATOM 622 N PHE A 52 15.673 2.000 -6.956 1.00 0.00 N ATOM 623 CA PHE A 52 15.993 0.789 -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 16.488 1.046 -4.782 1.00 0.05 C ATOM 627 CG PHE A 52 17.481 -0.005 -4.377 1.00 0.37 C ATOM 628 CD1 PHE A 52 18.835 0.149 -4.637 1.00 0.60 C ATOM 629 CD2 PHE A 52 17.058 -1.137 -3.695 1.00 0.62 C ATOM 630 CE1 PHE A 52 19.741 -0.809 -4.226 1.00 0.89 C ATOM 631 CE2 PHE A 52 17.963 -2.097 -3.290 1.00 0.89 C ATOM 632 CZ PHE A 52 19.330 -1.965 -3.704 1.00 0.99 C ATOM 0 H PHE A 52 15.723 2.869 -6.424 1.00 0.00 H new ATOM 0 HA PHE A 52 16.835 0.299 -6.683 1.00 0.00 H new ATOM 0 HB2 PHE A 52 16.949 2.032 -4.725 1.00 0.05 H new ATOM 0 HB3 PHE A 52 15.646 1.047 -4.089 1.00 0.05 H new ATOM 0 HD1 PHE A 52 19.183 1.025 -5.165 1.00 0.60 H new ATOM 0 HD2 PHE A 52 16.008 -1.268 -3.479 1.00 0.62 H new ATOM 0 HE1 PHE A 52 20.799 -0.619 -4.329 1.00 0.89 H new ATOM 0 HE2 PHE A 52 17.649 -2.928 -2.676 1.00 0.89 H new ATOM 0 HZ PHE A 52 20.017 -2.791 -3.594 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 12.320 -0.273 -5.895 1.00 0.00 C ATOM 644 C LEU A 53 11.990 -0.850 -7.290 1.00 0.00 C ATOM 645 O LEU A 53 11.459 -1.963 -7.395 1.00 0.00 O ATOM 646 CB LEU A 53 11.177 0.618 -5.403 1.00 0.02 C ATOM 647 CG LEU A 53 11.272 1.040 -3.936 1.00 0.55 C ATOM 648 CD1 LEU A 53 10.126 1.970 -3.574 1.00 1.25 C ATOM 649 CD2 LEU A 53 11.268 -0.183 -3.031 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 12.436 -1.108 -5.203 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.143 1.515 -6.022 1.00 0.02 H new ATOM 0 HB3 LEU A 53 10.235 0.091 -5.554 1.00 0.02 H new ATOM 0 HG LEU A 53 12.210 1.576 -3.792 1.00 0.55 H new ATOM 0 HD11 LEU A 53 10.210 2.260 -2.527 1.00 1.25 H new ATOM 0 HD12 LEU A 53 10.168 2.860 -4.202 1.00 1.25 H new ATOM 0 HD13 LEU A 53 9.177 1.458 -3.734 1.00 1.25 H new ATOM 0 HD21 LEU A 53 11.336 0.134 -1.990 1.00 1.14 H new ATOM 0 HD22 LEU A 53 10.345 -0.743 -3.180 1.00 1.14 H new ATOM 0 HD23 LEU A 53 12.120 -0.818 -3.273 1.00 1.14 H new ATOM 661 N LYS A 54 12.303 -0.100 -8.347 1.00 0.00 N ATOM 662 CA LYS A 54 12.045 -0.555 -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 12.414 -2.767 -10.591 1.00 0.00 O ATOM 665 CB LYS A 54 12.451 0.517 -10.719 1.00 0.04 C ATOM 666 CG LYS A 54 11.648 1.789 -10.652 1.00 1.04 C ATOM 667 CD LYS A 54 10.246 1.577 -11.169 1.00 1.51 C ATOM 668 CE LYS A 54 9.514 2.894 -11.272 1.00 1.91 C ATOM 669 NZ LYS A 54 10.193 3.832 -12.204 1.00 2.46 N1+ ATOM 0 H LYS A 54 12.734 0.822 -8.285 1.00 0.00 H new ATOM 0 HA LYS A 54 10.981 -0.774 -9.791 1.00 0.00 H new ATOM 0 HB2 LYS A 54 13.503 0.760 -10.567 1.00 0.04 H new ATOM 0 HB3 LYS A 54 12.362 0.101 -11.723 1.00 0.04 H new ATOM 0 HG2 LYS A 54 11.609 2.144 -9.622 1.00 1.04 H new ATOM 0 HG3 LYS A 54 12.141 2.565 -11.238 1.00 1.04 H new ATOM 0 HD2 LYS A 54 10.282 1.097 -12.147 1.00 1.51 H new ATOM 0 HD3 LYS A 54 9.705 0.905 -10.503 1.00 1.51 H new ATOM 0 HE2 LYS A 54 8.494 2.717 -11.613 1.00 1.91 H new ATOM 0 HE3 LYS A 54 9.445 3.350 -10.284 1.00 1.91 H new ATOM 0 HZ1 LYS A 54 9.525 4.572 -12.499 1.00 2.46 H new ATOM 0 HZ2 LYS A 54 11.006 4.270 -11.725 1.00 2.46 H new ATOM 0 HZ3 LYS A 54 10.524 3.311 -13.041 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 15.079 -2.938 -9.846 1.00 0.00 C ATOM 685 C LYS A 55 14.635 -4.162 -9.048 1.00 0.00 C ATOM 686 O LYS A 55 14.997 -5.291 -9.375 1.00 0.00 O ATOM 687 CB LYS A 55 16.569 -2.605 -9.603 1.00 0.04 C ATOM 688 CG LYS A 55 16.947 -2.167 -8.192 1.00 1.16 C ATOM 689 CD LYS A 55 17.052 -3.325 -7.197 1.00 1.85 C ATOM 690 CE LYS A 55 18.255 -4.227 -7.459 1.00 2.58 C ATOM 691 NZ LYS A 55 18.008 -5.211 -8.546 1.00 3.20 N1+ ATOM 0 H LYS A 55 14.619 -1.007 -9.114 1.00 0.00 H new ATOM 0 HA LYS A 55 14.995 -3.179 -10.906 1.00 0.00 H new ATOM 0 HB2 LYS A 55 17.161 -3.484 -9.857 1.00 0.04 H new ATOM 0 HB3 LYS A 55 16.859 -1.814 -10.295 1.00 0.04 H new ATOM 0 HG2 LYS A 55 17.902 -1.642 -8.227 1.00 1.16 H new ATOM 0 HG3 LYS A 55 16.205 -1.455 -7.831 1.00 1.16 H new ATOM 0 HD2 LYS A 55 17.119 -2.923 -6.186 1.00 1.85 H new ATOM 0 HD3 LYS A 55 16.141 -3.921 -7.244 1.00 1.85 H new ATOM 0 HE2 LYS A 55 19.116 -3.611 -7.720 1.00 2.58 H new ATOM 0 HE3 LYS A 55 18.511 -4.760 -6.543 1.00 2.58 H new ATOM 0 HZ1 LYS A 55 18.336 -6.151 -8.245 1.00 3.20 H new ATOM 0 HZ2 LYS A 55 16.990 -5.250 -8.754 1.00 3.20 H new ATOM 0 HZ3 LYS A 55 18.525 -4.921 -9.401 1.00 3.20 H new ATOM 705 N LYS A 56 13.843 -3.916 -8.005 1.00 0.00 N ATOM 706 CA LYS A 56 13.307 -4.972 -7.146 1.00 0.00 C ATOM 707 C LYS A 56 12.034 -5.572 -7.797 1.00 0.00 C ATOM 708 O LYS A 56 11.497 -6.573 -7.308 1.00 0.00 O ATOM 709 CB LYS A 56 13.004 -4.398 -5.754 1.00 0.05 C ATOM 710 CG LYS A 56 12.898 -5.438 -4.646 1.00 0.97 C ATOM 711 CD LYS A 56 11.479 -5.941 -4.452 1.00 1.62 C ATOM 712 CE LYS A 56 11.398 -6.960 -3.330 1.00 2.03 C ATOM 713 NZ LYS A 56 12.145 -8.207 -3.647 1.00 2.62 N1+ ATOM 0 H LYS A 56 13.554 -2.977 -7.731 1.00 0.00 H new ATOM 0 HA LYS A 56 14.041 -5.770 -7.033 1.00 0.00 H new ATOM 0 HB2 LYS A 56 13.786 -3.686 -5.492 1.00 0.05 H new ATOM 0 HB3 LYS A 56 12.068 -3.841 -5.801 1.00 0.05 H new ATOM 0 HG2 LYS A 56 13.549 -6.280 -4.880 1.00 0.97 H new ATOM 0 HG3 LYS A 56 13.258 -5.006 -3.712 1.00 0.97 H new ATOM 0 HD2 LYS A 56 10.821 -5.101 -4.230 1.00 1.62 H new ATOM 0 HD3 LYS A 56 11.121 -6.390 -5.379 1.00 1.62 H new ATOM 0 HE2 LYS A 56 11.797 -6.522 -2.415 1.00 2.03 H new ATOM 0 HE3 LYS A 56 10.353 -7.204 -3.138 1.00 2.03 H new ATOM 0 HZ1 LYS A 56 11.938 -8.928 -2.927 1.00 2.62 H new ATOM 0 HZ2 LYS A 56 11.854 -8.558 -4.582 1.00 2.62 H new ATOM 0 HZ3 LYS A 56 13.166 -8.008 -3.654 1.00 2.62 H new ATOM 727 N GLY A 57 11.570 -4.954 -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 -4.713 -9.351 1.00 0.00 C ATOM 730 O GLY A 57 8.049 -5.153 -9.863 1.00 0.00 O ATOM 0 H GLY A 57 11.993 -4.124 -9.299 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.595 -5.434 -10.643 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.239 -6.484 -9.286 1.00 0.00 H new ATOM 734 N LEU A 58 9.089 -3.614 -8.602 1.00 0.00 N ATOM 735 CA LEU A 58 7.859 -2.874 -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 -1.470 -10.213 1.00 0.00 O ATOM 738 CB LEU A 58 7.918 -2.060 -7.075 1.00 0.02 C ATOM 739 CG LEU A 58 7.852 -2.864 -5.770 1.00 0.31 C ATOM 740 CD1 LEU A 58 9.151 -3.610 -5.516 1.00 1.28 C ATOM 741 CD2 LEU A 58 7.525 -1.948 -4.604 1.00 1.24 C ATOM 0 H LEU A 58 9.918 -3.225 -8.152 1.00 0.00 H new ATOM 0 HA LEU A 58 7.035 -3.581 -8.280 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.842 -1.481 -7.075 1.00 0.02 H new ATOM 0 HB3 LEU A 58 7.094 -1.346 -7.080 1.00 0.02 H new ATOM 0 HG LEU A 58 7.058 -3.604 -5.868 1.00 0.31 H new ATOM 0 HD11 LEU A 58 9.073 -4.170 -4.584 1.00 1.28 H new ATOM 0 HD12 LEU A 58 9.342 -4.299 -6.339 1.00 1.28 H new ATOM 0 HD13 LEU A 58 9.972 -2.897 -5.443 1.00 1.28 H new ATOM 0 HD21 LEU A 58 7.481 -2.531 -3.684 1.00 1.24 H new ATOM 0 HD22 LEU A 58 8.298 -1.185 -4.513 1.00 1.24 H new ATOM 0 HD23 LEU A 58 6.561 -1.470 -4.776 1.00 1.24 H new ATOM 753 N THR A 59 6.382 -1.625 -9.881 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 -10.360 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 4.766 -1.160 -11.679 1.00 0.03 C ATOM 758 OG1 THR A 59 4.691 -2.592 -11.708 1.00 1.09 O ATOM 759 CG2 THR A 59 4.700 -0.630 -13.103 1.00 1.12 C ATOM 0 H THR A 59 5.569 -1.988 -9.384 1.00 0.00 H new ATOM 0 HA THR A 59 6.855 -0.745 -11.742 1.00 0.00 H new ATOM 0 HB THR A 59 3.929 -0.747 -11.116 1.00 0.03 H new ATOM 0 HG1 THR A 59 3.860 -2.867 -12.149 1.00 1.09 H new ATOM 0 HG21 THR A 59 3.767 -0.950 -13.568 1.00 1.12 H new ATOM 0 HG22 THR A 59 4.743 0.459 -13.088 1.00 1.12 H new ATOM 0 HG23 THR A 59 5.542 -1.018 -13.675 1.00 1.12 H new ATOM 767 N ASP A 60 5.919 1.721 -11.190 1.00 0.00 N ATOM 768 CA ASP A 60 5.777 3.094 -10.692 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 4.387 3.977 -8.937 1.00 0.00 O ATOM 771 CB ASP A 60 5.728 4.109 -11.846 1.00 0.03 C ATOM 772 CG ASP A 60 7.023 4.256 -12.604 1.00 1.35 C ATOM 773 OD1 ASP A 60 7.285 3.437 -13.506 1.00 2.18 O1- ATOM 774 OD2 ASP A 60 7.785 5.200 -12.308 1.00 1.89 O ATOM 0 H ASP A 60 6.009 1.645 -12.203 1.00 0.00 H new ATOM 0 HA ASP A 60 6.640 3.286 -10.054 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.945 3.810 -12.543 1.00 0.03 H new ATOM 0 HB3 ASP A 60 5.443 5.082 -11.446 1.00 0.03 H new ATOM 779 N GLU A 61 3.410 2.548 -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 2.210 2.074 -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 1.067 1.747 -10.501 1.00 0.03 C ATOM 784 CG GLU A 61 -0.322 1.813 -9.887 1.00 1.28 C ATOM 785 CD GLU A 61 -1.327 0.940 -10.602 1.00 1.80 C ATOM 786 OE1 GLU A 61 -1.419 -0.259 -10.267 1.00 2.33 O1- ATOM 787 OE2 GLU A 61 -2.034 1.453 -11.494 1.00 2.34 O ATOM 0 H GLU A 61 3.456 1.941 -11.190 1.00 0.00 H new ATOM 0 HA GLU A 61 1.738 3.618 -9.740 1.00 0.00 H new ATOM 0 HB2 GLU A 61 1.020 2.092 -11.534 1.00 0.03 H new ATOM 0 HB3 GLU A 61 1.400 0.709 -10.526 1.00 0.03 H new ATOM 0 HG2 GLU A 61 -0.265 1.510 -8.841 1.00 1.28 H new ATOM 0 HG3 GLU A 61 -0.671 2.846 -9.902 1.00 1.28 H new ATOM 794 N GLU A 62 2.932 0.969 -8.117 1.00 0.00 N ATOM 795 CA GLU A 62 3.145 0.351 -6.797 1.00 0.00 C ATOM 796 C GLU A 62 4.059 1.211 -5.913 1.00 0.00 C ATOM 797 O GLU A 62 3.853 1.315 -4.707 1.00 0.00 O ATOM 798 CB GLU A 62 3.738 -1.039 -7.015 1.00 0.04 C ATOM 799 CG GLU A 62 3.790 -1.904 -5.776 1.00 0.47 C ATOM 800 CD GLU A 62 3.889 -3.370 -6.128 1.00 1.11 C ATOM 801 OE1 GLU A 62 4.994 -3.820 -6.500 1.00 1.65 O ATOM 802 OE2 GLU A 62 2.883 -4.088 -5.990 1.00 1.99 O1- ATOM 0 H GLU A 62 3.387 0.474 -8.884 1.00 0.00 H new ATOM 0 HA GLU A 62 2.193 0.272 -6.272 1.00 0.00 H new ATOM 0 HB2 GLU A 62 3.153 -1.554 -7.777 1.00 0.04 H new ATOM 0 HB3 GLU A 62 4.749 -0.931 -7.409 1.00 0.04 H new ATOM 0 HG2 GLU A 62 4.646 -1.617 -5.166 1.00 0.47 H new ATOM 0 HG3 GLU A 62 2.898 -1.733 -5.174 1.00 0.47 H new ATOM 809 N ILE A 63 5.067 1.825 -6.526 1.00 0.00 N ATOM 810 CA ILE A 63 6.011 2.688 -5.806 1.00 0.00 C ATOM 811 C ILE A 63 5.261 3.933 -5.294 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 7.193 3.105 -6.705 1.00 0.02 C ATOM 814 CG1 ILE A 63 8.032 1.876 -7.055 1.00 0.04 C ATOM 815 CG2 ILE A 63 8.050 4.165 -6.025 1.00 0.06 C ATOM 816 CD1 ILE A 63 9.239 2.188 -7.904 1.00 0.07 C ATOM 0 H ILE A 63 5.255 1.743 -7.525 1.00 0.00 H new ATOM 0 HA ILE A 63 6.424 2.131 -4.965 1.00 0.00 H new ATOM 0 HB ILE A 63 6.797 3.539 -7.623 1.00 0.02 H new ATOM 0 HG12 ILE A 63 8.361 1.397 -6.133 1.00 0.04 H new ATOM 0 HG13 ILE A 63 7.405 1.157 -7.581 1.00 0.04 H new ATOM 0 HG21 ILE A 63 8.876 4.441 -6.681 1.00 0.06 H new ATOM 0 HG22 ILE A 63 7.442 5.046 -5.817 1.00 0.06 H new ATOM 0 HG23 ILE A 63 8.446 3.768 -5.090 1.00 0.06 H new ATOM 0 HD11 ILE A 63 9.785 1.268 -8.112 1.00 0.07 H new ATOM 0 HD12 ILE A 63 8.917 2.639 -8.843 1.00 0.07 H new ATOM 0 HD13 ILE A 63 9.888 2.883 -7.372 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 3.613 5.693 -5.776 1.00 0.00 C ATOM 830 C ASP A 64 2.766 5.325 -4.544 1.00 0.00 C ATOM 831 O ASP A 64 2.706 6.091 -3.587 1.00 0.00 O ATOM 832 CB ASP A 64 2.721 6.148 -6.931 1.00 0.02 C ATOM 833 CG ASP A 64 1.754 7.239 -6.520 1.00 0.76 C ATOM 834 OD1 ASP A 64 2.196 8.379 -6.269 1.00 1.09 O1- ATOM 835 OD2 ASP A 64 0.541 6.955 -6.436 1.00 1.32 O ATOM 0 H ASP A 64 4.227 4.167 -7.089 1.00 0.00 H new ATOM 0 HA ASP A 64 4.279 6.526 -5.549 1.00 0.00 H new ATOM 0 HB2 ASP A 64 3.346 6.509 -7.748 1.00 0.02 H new ATOM 0 HB3 ASP A 64 2.160 5.294 -7.312 1.00 0.02 H new ATOM 840 N MET A 65 2.122 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 1.686 3.819 -1.074 1.00 0.00 O ATOM 844 CB MET A 65 0.622 2.333 -3.803 1.00 0.07 C ATOM 845 CG MET A 65 -0.821 2.447 -4.274 1.00 1.15 C ATOM 846 SD MET A 65 -1.008 3.431 -5.773 1.00 1.82 S ATOM 847 CE MET A 65 -2.749 3.182 -6.115 1.00 2.28 C ATOM 0 H MET A 65 2.162 3.505 -5.372 1.00 0.00 H new ATOM 0 HA MET A 65 0.510 4.415 -3.278 1.00 0.00 H new ATOM 0 HB2 MET A 65 1.207 1.841 -4.580 1.00 0.07 H new ATOM 0 HB3 MET A 65 0.654 1.689 -2.924 1.00 0.07 H new ATOM 0 HG2 MET A 65 -1.217 1.447 -4.452 1.00 1.15 H new ATOM 0 HG3 MET A 65 -1.421 2.891 -3.480 1.00 1.15 H new ATOM 0 HE1 MET A 65 -3.024 3.729 -7.017 1.00 2.28 H new ATOM 0 HE2 MET A 65 -2.943 2.119 -6.261 1.00 2.28 H new ATOM 0 HE3 MET A 65 -3.341 3.546 -5.275 1.00 2.28 H new ATOM 857 N ALA A 66 3.379 3.015 -2.332 1.00 0.00 N ATOM 858 CA ALA A 66 4.292 2.829 -1.191 1.00 0.00 C ATOM 859 C ALA A 66 4.582 4.218 -0.574 1.00 0.00 C ATOM 860 O ALA A 66 4.494 4.392 0.648 1.00 0.00 O ATOM 861 CB ALA A 66 5.582 2.148 -1.630 1.00 0.00 C ATOM 0 H ALA A 66 3.772 2.740 -3.232 1.00 0.00 H new ATOM 0 HA ALA A 66 3.827 2.182 -0.447 1.00 0.00 H new ATOM 0 HB1 ALA A 66 6.238 2.023 -0.769 1.00 0.00 H new ATOM 0 HB2 ALA A 66 5.351 1.171 -2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 66 6.081 2.762 -2.380 1.00 0.00 H new ATOM 867 N PHE A 67 4.922 5.201 -1.418 1.00 0.00 N ATOM 868 CA PHE A 67 5.205 6.548 -0.924 1.00 0.00 C ATOM 869 C PHE A 67 3.954 7.122 -0.242 1.00 0.00 C ATOM 870 O PHE A 67 4.050 7.754 0.808 1.00 0.00 O ATOM 871 CB PHE A 67 5.640 7.469 -2.071 1.00 0.02 C ATOM 872 CG PHE A 67 7.091 7.348 -2.452 1.00 0.69 C ATOM 873 CD1 PHE A 67 7.598 6.171 -2.978 1.00 0.79 C ATOM 874 CD2 PHE A 67 7.949 8.424 -2.287 1.00 1.48 C ATOM 875 CE1 PHE A 67 8.931 6.071 -3.330 1.00 1.35 C ATOM 876 CE2 PHE A 67 9.282 8.328 -2.637 1.00 2.10 C ATOM 877 CZ PHE A 67 9.773 7.150 -3.159 1.00 1.97 C ATOM 0 H PHE A 67 5.006 5.089 -2.428 1.00 0.00 H new ATOM 0 HA PHE A 67 6.020 6.488 -0.202 1.00 0.00 H new ATOM 0 HB2 PHE A 67 5.028 7.252 -2.947 1.00 0.02 H new ATOM 0 HB3 PHE A 67 5.437 8.502 -1.788 1.00 0.02 H new ATOM 0 HD1 PHE A 67 6.945 5.322 -3.115 1.00 0.79 H new ATOM 0 HD2 PHE A 67 7.570 9.350 -1.879 1.00 1.48 H new ATOM 0 HE1 PHE A 67 9.313 5.148 -3.739 1.00 1.35 H new ATOM 0 HE2 PHE A 67 9.939 9.175 -2.502 1.00 2.10 H new ATOM 0 HZ PHE A 67 10.815 7.072 -3.433 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 7.393 -0.287 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 0.768 7.617 1.983 1.00 0.00 O ATOM 891 CB GLN A 68 0.372 6.995 -1.193 1.00 0.03 C ATOM 892 CG GLN A 68 -0.993 7.384 -0.644 1.00 1.08 C ATOM 893 CD GLN A 68 -2.140 6.913 -1.517 1.00 1.66 C ATOM 894 OE1 GLN A 68 -3.217 6.592 -1.019 1.00 2.38 O ATOM 895 NE2 GLN A 68 -1.931 6.892 -2.822 1.00 2.32 N ATOM 0 H GLN A 68 2.684 6.371 -1.712 1.00 0.00 H new ATOM 0 HA GLN A 68 1.628 8.478 -0.231 1.00 0.00 H new ATOM 0 HB2 GLN A 68 0.507 7.461 -2.169 1.00 0.03 H new ATOM 0 HB3 GLN A 68 0.397 5.916 -1.349 1.00 0.03 H new ATOM 0 HG2 GLN A 68 -1.109 6.965 0.356 1.00 1.08 H new ATOM 0 HG3 GLN A 68 -1.042 8.468 -0.543 1.00 1.08 H new ATOM 0 HE21 GLN A 68 -1.023 7.166 -3.198 1.00 2.32 H new ATOM 0 HE22 GLN A 68 -2.678 6.602 -3.453 1.00 2.32 H new ATOM 904 N GLN A 69 1.623 5.621 1.369 1.00 0.00 N ATOM 905 CA GLN A 69 1.408 5.014 2.683 1.00 0.00 C ATOM 906 C GLN A 69 2.560 5.102 3.662 1.00 0.00 C ATOM 907 O GLN A 69 2.438 4.635 4.798 1.00 0.00 O ATOM 908 CB GLN A 69 1.026 3.542 2.494 1.00 0.03 C ATOM 909 CG GLN A 69 -0.249 3.340 1.684 1.00 1.01 C ATOM 910 CD GLN A 69 -0.560 1.875 1.423 1.00 1.49 C ATOM 911 OE1 GLN A 69 -0.218 0.999 2.220 1.00 2.11 O ATOM 912 NE2 GLN A 69 -1.211 1.600 0.303 1.00 2.22 N ATOM 0 H GLN A 69 2.051 5.003 0.680 1.00 0.00 H new ATOM 0 HA GLN A 69 0.611 5.604 3.136 1.00 0.00 H new ATOM 0 HB2 GLN A 69 1.847 3.023 1.999 1.00 0.03 H new ATOM 0 HB3 GLN A 69 0.901 3.079 3.473 1.00 0.03 H new ATOM 0 HG2 GLN A 69 -1.086 3.795 2.214 1.00 1.01 H new ATOM 0 HG3 GLN A 69 -0.154 3.861 0.731 1.00 1.01 H new ATOM 0 HE21 GLN A 69 -1.477 2.354 -0.331 1.00 2.22 H new ATOM 0 HE22 GLN A 69 -1.447 0.634 0.074 1.00 2.22 H new ATOM 921 N SER A 70 3.665 5.695 3.225 1.00 0.00 N ATOM 922 CA SER A 70 4.876 5.844 4.042 1.00 0.00 C ATOM 923 C SER A 70 4.817 6.856 5.155 1.00 0.00 C ATOM 924 O SER A 70 5.679 6.868 6.045 1.00 0.00 O ATOM 925 CB SER A 70 6.063 6.164 3.130 1.00 0.02 C ATOM 926 OG SER A 70 7.281 6.211 3.859 1.00 1.27 O ATOM 0 H SER A 70 3.752 6.090 2.289 1.00 0.00 H new ATOM 0 HA SER A 70 4.985 4.885 4.549 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.135 5.409 2.347 1.00 0.02 H new ATOM 0 HB3 SER A 70 5.896 7.121 2.636 1.00 0.02 H new ATOM 0 HG SER A 70 7.090 6.381 4.805 1.00 1.27 H new ATOM 932 N GLY A 71 3.799 7.699 5.117 1.00 0.04 N ATOM 933 CA GLY A 71 3.650 8.735 6.111 1.00 0.08 C ATOM 934 C GLY A 71 2.664 9.789 5.665 1.00 0.99 C ATOM 935 O GLY A 71 3.052 10.852 5.181 1.00 1.78 O ATOM 0 H GLY A 71 3.067 7.682 4.407 1.00 0.04 H new ATOM 0 HA2 GLY A 71 3.314 8.295 7.050 1.00 0.08 H new ATOM 0 HA3 GLY A 71 4.618 9.198 6.304 1.00 0.08 H new