USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 393 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 37 GLN : amide:sc= -0.363 K(o=0.29,f=-1) USER MOD Set 1.2: A 70 SER OG : rot -19:sc= 0.651 USER MOD Single : A 31 THR OG1 : rot 67:sc= 0.77 USER MOD Single : A 34 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.146) USER MOD Single : A 38 ASN : amide:sc= 0.131 K(o=0.13,f=-9!) USER MOD Single : A 39 SER OG : rot 180:sc= -0.183 USER MOD Single : A 43 GLN : amide:sc=-0.00743 K(o=-0.0074,f=-0.97) USER MOD Single : A 44 SER OG : rot 170:sc= -0.343 USER MOD Single : A 48 THR OG1 : rot -140:sc=-0.00304 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+ 159:sc= -0.0826 (180deg=-0.535) USER MOD Single : A 59 THR OG1 : rot -79:sc= 1.08 USER MOD Single : A 65 MET CE :methyl -158:sc= -0.138 (180deg=-0.789) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 69 GLN : amide:sc= 0.167 X(o=0.17,f=-0.0059) USER MOD ----------------------------------------------------------------- ATOM 171 N ARG A 25 0.089 -8.090 -4.085 1.00 0.54 N ATOM 172 CA ARG A 25 1.051 -7.013 -4.273 1.00 0.12 C ATOM 173 C ARG A 25 1.114 -6.158 -3.021 1.00 0.03 C ATOM 174 O ARG A 25 2.098 -5.466 -2.774 1.00 0.07 O ATOM 175 CB ARG A 25 0.665 -6.146 -5.469 1.00 0.57 C ATOM 176 CG ARG A 25 0.623 -6.904 -6.780 1.00 1.18 C ATOM 177 CD ARG A 25 0.333 -5.977 -7.943 1.00 1.47 C ATOM 178 NE ARG A 25 0.337 -6.686 -9.217 1.00 2.21 N ATOM 179 CZ ARG A 25 1.272 -6.527 -10.150 1.00 2.75 C ATOM 180 NH1 ARG A 25 2.313 -5.732 -9.929 1.00 2.84 N1+ ATOM 181 NH2 ARG A 25 1.170 -7.183 -11.296 1.00 3.57 N ATOM 0 HA ARG A 25 2.030 -7.453 -4.465 1.00 0.12 H new ATOM 0 HB2 ARG A 25 -0.313 -5.702 -5.284 1.00 0.57 H new ATOM 0 HB3 ARG A 25 1.377 -5.325 -5.556 1.00 0.57 H new ATOM 0 HG2 ARG A 25 1.576 -7.407 -6.942 1.00 1.18 H new ATOM 0 HG3 ARG A 25 -0.142 -7.679 -6.730 1.00 1.18 H new ATOM 0 HD2 ARG A 25 -0.637 -5.501 -7.795 1.00 1.47 H new ATOM 0 HD3 ARG A 25 1.078 -5.182 -7.968 1.00 1.47 H new ATOM 0 HE ARG A 25 -0.421 -7.342 -9.404 1.00 2.21 H new ATOM 0 HH11 ARG A 25 2.399 -5.239 -9.040 1.00 2.84 H new ATOM 0 HH12 ARG A 25 3.027 -5.614 -10.648 1.00 2.84 H new ATOM 0 HH21 ARG A 25 0.378 -7.805 -11.459 1.00 3.57 H new ATOM 0 HH22 ARG A 25 1.883 -7.066 -12.016 1.00 3.57 H new ATOM 195 N GLU A 26 0.062 -6.247 -2.223 1.00 0.00 N ATOM 196 CA GLU A 26 -0.043 -5.475 -0.959 1.00 0.00 C ATOM 197 C GLU A 26 1.118 -5.773 -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 -1.393 -5.723 -0.282 1.00 0.04 C ATOM 200 CG GLU A 26 -1.623 -4.846 0.935 1.00 1.19 C ATOM 201 CD GLU A 26 -3.082 -4.756 1.313 1.00 1.92 C ATOM 202 OE1 GLU A 26 -3.551 -5.623 2.076 1.00 2.56 O1- ATOM 203 OE2 GLU A 26 -3.770 -3.826 0.846 1.00 2.45 O ATOM 0 H GLU A 26 -0.743 -6.844 -2.414 1.00 0.00 H new ATOM 0 HA GLU A 26 0.023 -4.418 -1.219 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -2.191 -5.548 -1.003 1.00 0.04 H new ATOM 0 HB3 GLU A 26 -1.456 -6.770 0.016 1.00 0.04 H new ATOM 0 HG2 GLU A 26 -1.056 -5.243 1.777 1.00 1.19 H new ATOM 0 HG3 GLU A 26 -1.240 -3.845 0.736 1.00 1.19 H new ATOM 210 N PRO A 27 1.442 -7.068 0.246 1.00 0.00 N ATOM 211 CA PRO A 27 2.560 -7.411 1.138 1.00 0.00 C ATOM 212 C PRO A 27 3.887 -6.842 0.560 1.00 0.00 C ATOM 213 O PRO A 27 4.757 -6.435 1.323 1.00 0.00 O ATOM 214 CB PRO A 27 2.579 -8.944 1.149 1.00 0.01 C ATOM 215 CG PRO A 27 1.769 -9.357 -0.031 1.00 0.46 C ATOM 216 CD PRO A 27 0.751 -8.273 -0.242 1.00 0.02 C ATOM 0 HA PRO A 27 2.451 -6.997 2.140 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.598 -9.325 1.079 1.00 0.01 H new ATOM 0 HB3 PRO A 27 2.155 -9.336 2.074 1.00 0.01 H new ATOM 0 HG2 PRO A 27 2.399 -9.476 -0.913 1.00 0.46 H new ATOM 0 HG3 PRO A 27 1.284 -10.317 0.147 1.00 0.46 H new ATOM 0 HD2 PRO A 27 0.472 -8.181 -1.292 1.00 0.02 H new ATOM 0 HD3 PRO A 27 -0.165 -8.466 0.316 1.00 0.02 H new ATOM 224 N LEU A 28 4.025 -6.817 -0.772 1.00 0.00 N ATOM 225 CA LEU A 28 5.236 -6.280 -1.429 1.00 0.00 C ATOM 226 C LEU A 28 5.258 -4.744 -1.199 1.00 0.00 C ATOM 227 O LEU A 28 6.282 -4.182 -0.821 1.00 0.00 O ATOM 228 CB LEU A 28 5.218 -6.586 -2.931 1.00 0.02 C ATOM 229 CG LEU A 28 5.190 -8.071 -3.298 1.00 0.88 C ATOM 230 CD1 LEU A 28 5.014 -8.246 -4.799 1.00 1.71 C ATOM 231 CD2 LEU A 28 6.464 -8.756 -2.831 1.00 1.57 C ATOM 0 H LEU A 28 3.317 -7.161 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 28 6.127 -6.745 -1.006 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.346 -6.104 -3.372 1.00 0.02 H new ATOM 0 HB3 LEU A 28 6.098 -6.133 -3.387 1.00 0.02 H new ATOM 0 HG LEU A 28 4.342 -8.535 -2.795 1.00 0.88 H new ATOM 0 HD11 LEU A 28 4.996 -9.308 -5.042 1.00 1.71 H new ATOM 0 HD12 LEU A 28 4.076 -7.787 -5.111 1.00 1.71 H new ATOM 0 HD13 LEU A 28 5.843 -7.768 -5.321 1.00 1.71 H new ATOM 0 HD21 LEU A 28 6.429 -9.812 -3.099 1.00 1.57 H new ATOM 0 HD22 LEU A 28 7.325 -8.288 -3.309 1.00 1.57 H new ATOM 0 HD23 LEU A 28 6.553 -8.660 -1.749 1.00 1.57 H new ATOM 243 N ILE A 29 4.118 -4.084 -1.427 1.00 0.01 N ATOM 244 CA ILE A 29 4.001 -2.632 -1.222 1.00 0.01 C ATOM 245 C ILE A 29 4.324 -2.366 0.274 1.00 0.00 C ATOM 246 O ILE A 29 5.051 -1.433 0.594 1.00 0.00 O ATOM 247 CB ILE A 29 2.591 -2.118 -1.584 1.00 0.06 C ATOM 248 CG1 ILE A 29 2.314 -2.382 -3.067 1.00 0.43 C ATOM 249 CG2 ILE A 29 2.461 -0.633 -1.266 1.00 0.43 C ATOM 250 CD1 ILE A 29 0.885 -2.116 -3.480 1.00 1.07 C ATOM 0 H ILE A 29 3.261 -4.530 -1.754 1.00 0.01 H new ATOM 0 HA ILE A 29 4.693 -2.098 -1.873 1.00 0.01 H new ATOM 0 HB ILE A 29 1.853 -2.653 -0.985 1.00 0.06 H new ATOM 0 HG12 ILE A 29 2.977 -1.759 -3.667 1.00 0.43 H new ATOM 0 HG13 ILE A 29 2.560 -3.419 -3.293 1.00 0.43 H new ATOM 0 HG21 ILE A 29 1.460 -0.291 -1.529 1.00 0.43 H new ATOM 0 HG22 ILE A 29 2.632 -0.473 -0.201 1.00 0.43 H new ATOM 0 HG23 ILE A 29 3.198 -0.072 -1.840 1.00 0.43 H new ATOM 0 HD11 ILE A 29 0.768 -2.326 -4.543 1.00 1.07 H new ATOM 0 HD12 ILE A 29 0.215 -2.758 -2.908 1.00 1.07 H new ATOM 0 HD13 ILE A 29 0.639 -1.072 -3.287 1.00 1.07 H new ATOM 262 N ALA A 30 3.785 -3.199 1.173 1.00 0.00 N ATOM 263 CA ALA A 30 4.037 -3.053 2.616 1.00 0.00 C ATOM 264 C ALA A 30 5.561 -3.133 2.878 1.00 0.00 C ATOM 265 O ALA A 30 6.095 -2.372 3.680 1.00 0.00 O ATOM 266 CB ALA A 30 3.298 -4.123 3.403 1.00 0.01 C ATOM 0 H ALA A 30 3.174 -3.979 0.930 1.00 0.00 H new ATOM 0 HA ALA A 30 3.666 -2.083 2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.499 -3.996 4.467 1.00 0.01 H new ATOM 0 HB2 ALA A 30 2.227 -4.033 3.222 1.00 0.01 H new ATOM 0 HB3 ALA A 30 3.638 -5.109 3.085 1.00 0.01 H new ATOM 272 N THR A 31 6.249 -4.055 2.194 1.00 0.00 N ATOM 273 CA THR A 31 7.703 -4.218 2.348 1.00 0.00 C ATOM 274 C THR A 31 8.401 -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 8.220 -5.447 1.570 1.00 0.08 C ATOM 277 OG1 THR A 31 7.557 -6.631 2.036 1.00 0.99 O ATOM 278 CG2 THR A 31 9.725 -5.608 1.733 1.00 1.09 C ATOM 0 H THR A 31 5.824 -4.700 1.528 1.00 0.00 H new ATOM 0 HA THR A 31 7.929 -4.380 3.402 1.00 0.00 H new ATOM 0 HB THR A 31 8.004 -5.295 0.513 1.00 0.08 H new ATOM 0 HG1 THR A 31 6.609 -6.592 1.792 1.00 0.99 H new ATOM 0 HG21 THR A 31 10.060 -6.482 1.174 1.00 1.09 H new ATOM 0 HG22 THR A 31 10.229 -4.719 1.354 1.00 1.09 H new ATOM 0 HG23 THR A 31 9.965 -5.739 2.788 1.00 1.09 H new ATOM 286 N ALA A 32 7.920 -2.406 0.712 1.00 0.00 N ATOM 287 CA ALA A 32 8.473 -1.180 0.115 1.00 0.00 C ATOM 288 C ALA A 32 8.275 0.009 1.083 1.00 0.00 C ATOM 289 O ALA A 32 9.124 0.893 1.151 1.00 0.00 O ATOM 290 CB ALA A 32 7.808 -0.895 -1.222 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 -1.320 -0.058 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.228 0.015 -1.651 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.983 -1.730 -1.901 1.00 0.00 H new ATOM 0 HB3 ALA A 32 6.736 -0.765 -1.075 1.00 0.00 H new ATOM 296 N VAL A 33 7.161 0.021 1.822 1.00 0.00 N ATOM 297 CA VAL A 33 6.890 1.095 2.782 1.00 0.00 C ATOM 298 C VAL A 33 7.981 1.044 3.892 1.00 0.00 C ATOM 299 O VAL A 33 8.516 2.082 4.285 1.00 0.00 O ATOM 300 CB VAL A 33 5.486 0.972 3.420 1.00 0.01 C ATOM 301 CG1 VAL A 33 5.271 2.052 4.471 1.00 0.03 C ATOM 302 CG2 VAL A 33 4.404 1.054 2.355 1.00 0.02 C ATOM 0 H VAL A 33 6.437 -0.696 1.774 1.00 0.00 H new ATOM 0 HA VAL A 33 6.915 2.047 2.252 1.00 0.00 H new ATOM 0 HB VAL A 33 5.423 -0.001 3.908 1.00 0.01 H new ATOM 0 HG11 VAL A 33 4.277 1.945 4.905 1.00 0.03 H new ATOM 0 HG12 VAL A 33 6.022 1.952 5.255 1.00 0.03 H new ATOM 0 HG13 VAL A 33 5.360 3.034 4.007 1.00 0.03 H new ATOM 0 HG21 VAL A 33 3.424 0.965 2.824 1.00 0.02 H new ATOM 0 HG22 VAL A 33 4.474 2.011 1.838 1.00 0.02 H new ATOM 0 HG23 VAL A 33 4.537 0.244 1.638 1.00 0.02 H new ATOM 312 N LYS A 34 8.299 -0.167 4.375 1.00 0.00 N ATOM 313 CA LYS A 34 9.319 -0.363 5.432 1.00 0.00 C ATOM 314 C LYS A 34 10.671 0.109 4.922 1.00 0.00 C ATOM 315 O LYS A 34 11.434 0.756 5.645 1.00 0.00 O ATOM 316 CB LYS A 34 9.373 -1.849 5.807 1.00 0.03 C ATOM 317 CG LYS A 34 10.353 -2.185 6.917 1.00 1.12 C ATOM 318 CD LYS A 34 9.967 -1.532 8.229 1.00 1.73 C ATOM 319 CE LYS A 34 10.860 -2.005 9.364 1.00 2.35 C ATOM 320 NZ LYS A 34 12.298 -1.742 9.092 1.00 3.06 N1+ ATOM 0 H LYS A 34 7.866 -1.032 4.053 1.00 0.00 H new ATOM 0 HA LYS A 34 9.059 0.217 6.318 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.377 -2.170 6.110 1.00 0.03 H new ATOM 0 HB3 LYS A 34 9.637 -2.425 4.920 1.00 0.03 H new ATOM 0 HG2 LYS A 34 10.396 -3.266 7.048 1.00 1.12 H new ATOM 0 HG3 LYS A 34 11.353 -1.859 6.630 1.00 1.12 H new ATOM 0 HD2 LYS A 34 10.039 -0.449 8.134 1.00 1.73 H new ATOM 0 HD3 LYS A 34 8.927 -1.763 8.461 1.00 1.73 H new ATOM 0 HE2 LYS A 34 10.569 -1.504 10.287 1.00 2.35 H new ATOM 0 HE3 LYS A 34 10.711 -3.073 9.521 1.00 2.35 H new ATOM 0 HZ1 LYS A 34 12.853 -1.922 9.953 1.00 3.06 H new ATOM 0 HZ2 LYS A 34 12.628 -2.369 8.330 1.00 3.06 H new ATOM 0 HZ3 LYS A 34 12.421 -0.751 8.802 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 12.187 0.167 3.000 1.00 0.00 C ATOM 336 C PHE A 35 12.263 1.719 2.991 1.00 0.00 C ATOM 337 O PHE A 35 13.262 2.291 3.426 1.00 0.00 O ATOM 338 CB PHE A 35 12.248 -0.368 1.571 1.00 0.02 C ATOM 339 CG PHE A 35 13.580 -0.126 0.937 1.00 0.15 C ATOM 340 CD1 PHE A 35 14.688 -0.802 1.398 1.00 0.28 C ATOM 341 CD2 PHE A 35 13.738 0.792 -0.090 1.00 0.32 C ATOM 342 CE1 PHE A 35 15.927 -0.579 0.851 1.00 0.39 C ATOM 343 CE2 PHE A 35 14.987 1.022 -0.640 1.00 0.43 C ATOM 344 CZ PHE A 35 16.082 0.328 -0.163 1.00 0.43 C ATOM 0 H PHE A 35 10.320 -0.768 3.072 1.00 0.00 H new ATOM 0 HA PHE A 35 13.033 -0.257 3.542 1.00 0.00 H new ATOM 0 HB2 PHE A 35 12.038 -1.438 1.575 1.00 0.02 H new ATOM 0 HB3 PHE A 35 11.470 0.107 0.973 1.00 0.02 H new ATOM 0 HD1 PHE A 35 14.581 -1.517 2.200 1.00 0.28 H new ATOM 0 HD2 PHE A 35 12.880 1.331 -0.463 1.00 0.32 H new ATOM 0 HE1 PHE A 35 16.784 -1.122 1.222 1.00 0.39 H new ATOM 0 HE2 PHE A 35 15.105 1.740 -1.438 1.00 0.43 H new ATOM 0 HZ PHE A 35 17.059 0.501 -0.589 1.00 0.43 H new ATOM 354 N LEU A 36 11.203 2.376 2.507 1.00 0.00 N ATOM 355 CA LEU A 36 11.139 3.846 2.432 1.00 0.00 C ATOM 356 C LEU A 36 11.176 4.556 3.781 1.00 0.00 C ATOM 357 O LEU A 36 11.540 5.731 3.854 1.00 0.00 O ATOM 358 CB LEU A 36 9.883 4.285 1.671 1.00 0.02 C ATOM 359 CG LEU A 36 10.057 4.476 0.158 1.00 0.86 C ATOM 360 CD1 LEU A 36 10.483 3.182 -0.516 1.00 1.51 C ATOM 361 CD2 LEU A 36 8.767 4.997 -0.459 1.00 1.55 C ATOM 0 H LEU A 36 10.367 1.909 2.157 1.00 0.00 H new ATOM 0 HA LEU A 36 12.045 4.142 1.903 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.101 3.544 1.838 1.00 0.02 H new ATOM 0 HB3 LEU A 36 9.530 5.223 2.099 1.00 0.02 H new ATOM 0 HG LEU A 36 10.846 5.211 -0.001 1.00 0.86 H new ATOM 0 HD11 LEU A 36 10.598 3.350 -1.587 1.00 1.51 H new ATOM 0 HD12 LEU A 36 11.433 2.849 -0.097 1.00 1.51 H new ATOM 0 HD13 LEU A 36 9.724 2.417 -0.348 1.00 1.51 H new ATOM 0 HD21 LEU A 36 8.904 5.128 -1.532 1.00 1.55 H new ATOM 0 HD22 LEU A 36 7.964 4.282 -0.280 1.00 1.55 H new ATOM 0 HD23 LEU A 36 8.508 5.954 -0.007 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 4.428 6.186 1.00 0.00 C ATOM 375 C GLN A 37 12.159 4.237 6.893 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 9.686 3.815 7.026 1.00 0.04 C ATOM 378 CG GLN A 37 8.324 4.406 6.725 1.00 1.15 C ATOM 379 CD GLN A 37 8.260 5.878 7.074 1.00 1.62 C ATOM 380 OE1 GLN A 37 8.574 6.742 6.252 1.00 2.24 O ATOM 381 NE2 GLN A 37 7.854 6.177 8.297 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 5.499 6.081 1.00 0.00 H new ATOM 0 HB2 GLN A 37 9.656 2.740 6.850 1.00 0.04 H new ATOM 0 HB3 GLN A 37 9.913 3.959 8.082 1.00 0.04 H new ATOM 0 HG2 GLN A 37 8.096 4.273 5.668 1.00 1.15 H new ATOM 0 HG3 GLN A 37 7.561 3.866 7.286 1.00 1.15 H new ATOM 0 HE21 GLN A 37 7.603 5.432 8.947 1.00 2.28 H new ATOM 0 HE22 GLN A 37 7.792 7.152 8.590 1.00 2.28 H new ATOM 390 N ASN A 38 13.033 3.422 6.303 1.00 0.00 N ATOM 391 CA ASN A 38 14.367 3.138 6.871 1.00 0.00 C ATOM 392 C ASN A 38 15.244 4.376 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 15.073 2.023 6.102 1.00 0.03 C ATOM 395 CG ASN A 38 16.484 1.777 6.611 1.00 0.88 C ATOM 396 OD1 ASN A 38 17.443 2.378 6.128 1.00 1.66 O ATOM 397 ND2 ASN A 38 16.622 0.898 7.592 1.00 1.27 N ATOM 0 H ASN A 38 12.846 2.939 5.424 1.00 0.00 H new ATOM 0 HA ASN A 38 14.205 2.810 7.898 1.00 0.00 H new ATOM 0 HB2 ASN A 38 14.493 1.104 6.185 1.00 0.03 H new ATOM 0 HB3 ASN A 38 15.111 2.282 5.044 1.00 0.03 H new ATOM 0 HD21 ASN A 38 17.547 0.700 7.973 1.00 1.27 H new ATOM 0 HD22 ASN A 38 15.803 0.419 7.967 1.00 1.27 H new ATOM 404 N SER A 39 15.893 4.620 8.029 1.00 0.00 N ATOM 405 CA SER A 39 16.761 5.790 8.203 1.00 0.00 C ATOM 406 C SER A 39 17.855 5.967 7.171 1.00 0.00 C ATOM 407 O SER A 39 18.055 7.072 6.660 1.00 0.00 O ATOM 408 CB SER A 39 17.368 5.750 9.603 1.00 0.02 C ATOM 409 OG SER A 39 17.951 4.486 9.874 1.00 1.29 O ATOM 0 H SER A 39 15.836 4.019 8.851 1.00 0.00 H new ATOM 0 HA SER A 39 16.114 6.655 8.060 1.00 0.00 H new ATOM 0 HB2 SER A 39 18.124 6.530 9.697 1.00 0.02 H new ATOM 0 HB3 SER A 39 16.597 5.964 10.343 1.00 0.02 H new ATOM 0 HG SER A 39 18.334 4.489 10.776 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 19.645 4.925 5.884 1.00 0.00 C ATOM 417 C ARG A 40 19.071 5.182 4.492 1.00 0.00 C ATOM 418 O ARG A 40 19.623 5.962 3.720 1.00 0.00 O ATOM 419 CB ARG A 40 20.448 3.621 5.897 1.00 0.04 C ATOM 420 CG ARG A 40 21.411 3.502 7.068 1.00 0.70 C ATOM 421 CD ARG A 40 20.696 3.294 8.392 1.00 1.41 C ATOM 422 NE ARG A 40 21.607 3.434 9.525 1.00 2.12 N ATOM 423 CZ ARG A 40 21.535 2.707 10.639 1.00 3.08 C ATOM 424 NH1 ARG A 40 20.626 1.746 10.760 1.00 3.56 N1+ ATOM 425 NH2 ARG A 40 22.385 2.936 11.631 1.00 3.96 N ATOM 0 H ARG A 40 18.413 3.965 7.290 1.00 0.00 H new ATOM 0 HA ARG A 40 20.320 5.740 6.146 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.756 2.780 5.922 1.00 0.04 H new ATOM 0 HB3 ARG A 40 21.011 3.543 4.967 1.00 0.04 H new ATOM 0 HG2 ARG A 40 22.091 2.669 6.891 1.00 0.70 H new ATOM 0 HG3 ARG A 40 22.020 4.404 7.126 1.00 0.70 H new ATOM 0 HD2 ARG A 40 19.885 4.017 8.485 1.00 1.41 H new ATOM 0 HD3 ARG A 40 20.243 2.303 8.409 1.00 1.41 H new ATOM 0 HE ARG A 40 22.346 4.134 9.459 1.00 2.12 H new ATOM 0 HH11 ARG A 40 19.976 1.560 9.996 1.00 3.56 H new ATOM 0 HH12 ARG A 40 20.578 1.194 11.617 1.00 3.56 H new ATOM 0 HH21 ARG A 40 23.091 3.667 11.539 1.00 3.96 H new ATOM 0 HH22 ARG A 40 22.333 2.381 12.485 1.00 3.96 H new ATOM 439 N VAL A 41 17.959 4.518 4.184 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 16.863 6.105 2.634 1.00 0.00 C ATOM 442 O VAL A 41 17.041 6.627 1.535 1.00 0.00 O ATOM 443 CB VAL A 41 16.130 3.697 2.717 1.00 0.03 C ATOM 444 CG1 VAL A 41 15.302 4.046 1.486 1.00 0.06 C ATOM 445 CG2 VAL A 41 16.663 2.284 2.608 1.00 0.10 C ATOM 0 H VAL A 41 17.489 3.871 4.817 1.00 0.00 H new ATOM 0 HA VAL A 41 18.063 4.413 2.141 1.00 0.00 H new ATOM 0 HB VAL A 41 15.478 3.780 3.586 1.00 0.03 H new ATOM 0 HG11 VAL A 41 14.475 3.342 1.392 1.00 0.06 H new ATOM 0 HG12 VAL A 41 14.908 5.057 1.587 1.00 0.06 H new ATOM 0 HG13 VAL A 41 15.930 3.988 0.597 1.00 0.06 H new ATOM 0 HG21 VAL A 41 15.831 1.590 2.486 1.00 0.10 H new ATOM 0 HG22 VAL A 41 17.326 2.211 1.746 1.00 0.10 H new ATOM 0 HG23 VAL A 41 17.216 2.033 3.513 1.00 0.10 H new ATOM 455 N ARG A 42 16.289 6.740 3.654 1.00 0.00 N ATOM 456 CA ARG A 42 15.811 8.123 3.545 1.00 0.00 C ATOM 457 C ARG A 42 16.913 9.133 3.251 1.00 0.00 C ATOM 458 O ARG A 42 16.630 10.265 2.847 1.00 0.00 O ATOM 459 CB ARG A 42 15.073 8.527 4.825 1.00 0.05 C ATOM 460 CG ARG A 42 13.628 8.054 4.880 1.00 1.16 C ATOM 461 CD ARG A 42 12.743 8.848 3.925 1.00 1.46 C ATOM 462 NE ARG A 42 11.367 8.349 3.901 1.00 2.00 N ATOM 463 CZ ARG A 42 10.302 9.083 3.571 1.00 2.62 C ATOM 464 NH1 ARG A 42 10.443 10.368 3.257 1.00 2.86 N1+ ATOM 465 NH2 ARG A 42 9.094 8.527 3.556 1.00 3.47 N ATOM 0 H ARG A 42 16.142 6.319 4.571 1.00 0.00 H new ATOM 0 HA ARG A 42 15.135 8.142 2.690 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.610 8.125 5.684 1.00 0.05 H new ATOM 0 HB3 ARG A 42 15.093 9.613 4.917 1.00 0.05 H new ATOM 0 HG2 ARG A 42 13.581 6.995 4.626 1.00 1.16 H new ATOM 0 HG3 ARG A 42 13.250 8.155 5.897 1.00 1.16 H new ATOM 0 HD2 ARG A 42 12.742 9.897 4.221 1.00 1.46 H new ATOM 0 HD3 ARG A 42 13.162 8.801 2.920 1.00 1.46 H new ATOM 0 HE ARG A 42 11.211 7.373 4.154 1.00 2.00 H new ATOM 0 HH11 ARG A 42 11.368 10.797 3.268 1.00 2.86 H new ATOM 0 HH12 ARG A 42 9.626 10.924 3.006 1.00 2.86 H new ATOM 0 HH21 ARG A 42 8.983 7.542 3.796 1.00 3.47 H new ATOM 0 HH22 ARG A 42 8.279 9.086 3.304 1.00 3.47 H new ATOM 479 N GLN A 43 18.162 8.722 3.450 1.00 0.00 N ATOM 480 CA GLN A 43 19.302 9.597 3.203 1.00 0.00 C ATOM 481 C GLN A 43 19.651 9.680 1.718 1.00 0.00 C ATOM 482 O GLN A 43 20.324 10.617 1.279 1.00 0.00 O ATOM 483 CB GLN A 43 20.513 9.087 3.992 1.00 0.03 C ATOM 484 CG GLN A 43 21.770 9.926 3.820 1.00 1.21 C ATOM 485 CD GLN A 43 22.988 9.291 4.462 1.00 1.79 C ATOM 486 OE1 GLN A 43 23.091 8.066 4.555 1.00 2.41 O ATOM 487 NE2 GLN A 43 23.922 10.114 4.905 1.00 2.48 N ATOM 0 H GLN A 43 18.410 7.790 3.781 1.00 0.00 H new ATOM 0 HA GLN A 43 19.032 10.600 3.532 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.255 9.054 5.050 1.00 0.03 H new ATOM 0 HB3 GLN A 43 20.728 8.064 3.684 1.00 0.03 H new ATOM 0 HG2 GLN A 43 21.960 10.075 2.757 1.00 1.21 H new ATOM 0 HG3 GLN A 43 21.607 10.912 4.256 1.00 1.21 H new ATOM 0 HE21 GLN A 43 23.800 11.122 4.810 1.00 2.48 H new ATOM 0 HE22 GLN A 43 24.765 9.741 5.342 1.00 2.48 H new ATOM 496 N SER A 44 19.194 8.698 0.950 1.00 0.00 N ATOM 497 CA SER A 44 19.470 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 17.390 9.779 -0.844 1.00 0.00 O ATOM 500 CB SER A 44 19.387 7.229 -0.961 1.00 0.04 C ATOM 501 OG SER A 44 20.281 6.993 -2.030 1.00 0.95 O ATOM 0 H SER A 44 18.633 7.918 1.292 1.00 0.00 H new ATOM 0 HA SER A 44 20.473 9.059 -0.635 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.615 6.552 -0.138 1.00 0.04 H new ATOM 0 HB3 SER A 44 18.368 7.010 -1.282 1.00 0.04 H new ATOM 0 HG SER A 44 20.324 6.031 -2.214 1.00 0.95 H new ATOM 507 N PRO A 45 18.976 10.057 -2.440 1.00 0.00 N ATOM 508 CA PRO A 45 18.121 10.905 -3.261 1.00 0.00 C ATOM 509 C PRO A 45 16.835 10.162 -3.644 1.00 0.00 C ATOM 510 O PRO A 45 16.838 8.937 -3.803 1.00 0.00 O ATOM 511 CB PRO A 45 18.972 11.193 -4.503 1.00 0.00 C ATOM 512 CG PRO A 45 20.379 10.958 -4.069 1.00 0.02 C ATOM 513 CD PRO A 45 20.315 9.880 -3.023 1.00 0.01 C ATOM 0 HA PRO A 45 17.807 11.814 -2.747 1.00 0.00 H new ATOM 0 HB2 PRO A 45 18.699 10.537 -5.329 1.00 0.00 H new ATOM 0 HB3 PRO A 45 18.831 12.217 -4.849 1.00 0.00 H new ATOM 0 HG2 PRO A 45 21.000 10.650 -4.910 1.00 0.02 H new ATOM 0 HG3 PRO A 45 20.820 11.869 -3.664 1.00 0.02 H new ATOM 0 HD2 PRO A 45 20.437 8.888 -3.459 1.00 0.01 H new ATOM 0 HD3 PRO A 45 21.099 9.998 -2.275 1.00 0.01 H new ATOM 521 N LEU A 46 15.750 10.913 -3.786 1.00 0.00 N ATOM 522 CA LEU A 46 14.464 10.344 -4.151 1.00 0.00 C ATOM 523 C LEU A 46 14.558 9.406 -5.367 1.00 0.00 C ATOM 524 O LEU A 46 14.076 8.270 -5.306 1.00 0.00 O ATOM 525 CB LEU A 46 13.454 11.460 -4.431 1.00 0.03 C ATOM 526 CG LEU A 46 12.030 10.983 -4.730 1.00 1.24 C ATOM 527 CD1 LEU A 46 11.452 10.231 -3.540 1.00 2.00 C ATOM 528 CD2 LEU A 46 11.143 12.159 -5.101 1.00 1.95 C ATOM 0 H LEU A 46 15.738 11.924 -3.652 1.00 0.00 H new ATOM 0 HA LEU A 46 14.128 9.745 -3.305 1.00 0.00 H new ATOM 0 HB2 LEU A 46 13.424 12.127 -3.570 1.00 0.03 H new ATOM 0 HB3 LEU A 46 13.810 12.048 -5.277 1.00 0.03 H new ATOM 0 HG LEU A 46 12.069 10.299 -5.578 1.00 1.24 H new ATOM 0 HD11 LEU A 46 10.440 9.901 -3.775 1.00 2.00 H new ATOM 0 HD12 LEU A 46 12.074 9.364 -3.321 1.00 2.00 H new ATOM 0 HD13 LEU A 46 11.427 10.889 -2.671 1.00 2.00 H new ATOM 0 HD21 LEU A 46 10.135 11.802 -5.310 1.00 1.95 H new ATOM 0 HD22 LEU A 46 11.113 12.867 -4.273 1.00 1.95 H new ATOM 0 HD23 LEU A 46 11.544 12.652 -5.986 1.00 1.95 H new ATOM 540 N ALA A 47 15.168 9.881 -6.456 1.00 0.00 N ATOM 541 CA ALA A 47 15.315 9.084 -7.684 1.00 0.00 C ATOM 542 C ALA A 47 15.965 7.734 -7.430 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 16.115 9.863 -8.717 1.00 0.01 C ATOM 0 H ALA A 47 15.570 10.816 -6.515 1.00 0.00 H new ATOM 0 HA ALA A 47 14.312 8.890 -8.063 1.00 0.00 H new ATOM 0 HB1 ALA A 47 16.219 9.266 -9.623 1.00 0.01 H new ATOM 0 HB2 ALA A 47 15.597 10.793 -8.953 1.00 0.01 H new ATOM 0 HB3 ALA A 47 17.103 10.090 -8.317 1.00 0.01 H new ATOM 550 N THR A 48 16.915 7.732 -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 16.741 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 18.837 6.896 -5.171 1.00 0.02 C ATOM 555 OG1 THR A 48 19.495 8.061 -5.688 1.00 0.11 O ATOM 556 CG2 THR A 48 19.830 5.752 -5.086 1.00 0.13 C ATOM 0 H THR A 48 17.189 8.571 -5.982 1.00 0.00 H new ATOM 0 HA THR A 48 18.085 6.067 -6.989 1.00 0.00 H new ATOM 0 HB THR A 48 18.449 7.097 -4.172 1.00 0.02 H new ATOM 0 HG1 THR A 48 20.464 7.962 -5.584 1.00 0.11 H new ATOM 0 HG21 THR A 48 20.652 6.032 -4.427 1.00 0.13 H new ATOM 0 HG22 THR A 48 19.332 4.867 -4.690 1.00 0.13 H new ATOM 0 HG23 THR A 48 20.220 5.534 -6.080 1.00 0.13 H new ATOM 564 N ARG A 49 15.885 6.030 -4.505 1.00 0.00 N ATOM 565 CA ARG A 49 14.922 5.192 -3.776 1.00 0.00 C ATOM 566 C ARG A 49 13.904 4.580 -4.774 1.00 0.00 C ATOM 567 O ARG A 49 13.604 3.387 -4.701 1.00 0.00 O ATOM 568 CB ARG A 49 14.150 6.018 -2.741 1.00 0.04 C ATOM 569 CG ARG A 49 15.004 6.960 -1.912 1.00 0.59 C ATOM 570 CD ARG A 49 14.137 7.802 -0.988 1.00 0.63 C ATOM 571 NE ARG A 49 14.841 8.979 -0.487 1.00 1.10 N ATOM 572 CZ ARG A 49 14.233 10.072 -0.022 1.00 1.25 C ATOM 573 NH1 ARG A 49 12.906 10.121 0.052 1.00 1.08 N1+ ATOM 574 NH2 ARG A 49 14.954 11.110 0.371 1.00 2.30 N ATOM 0 H ARG A 49 15.839 7.020 -4.264 1.00 0.00 H new ATOM 0 HA ARG A 49 15.478 4.406 -3.265 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.388 6.601 -3.258 1.00 0.04 H new ATOM 0 HB3 ARG A 49 13.629 5.336 -2.069 1.00 0.04 H new ATOM 0 HG2 ARG A 49 15.720 6.386 -1.324 1.00 0.59 H new ATOM 0 HG3 ARG A 49 15.580 7.610 -2.570 1.00 0.59 H new ATOM 0 HD2 ARG A 49 13.241 8.118 -1.522 1.00 0.63 H new ATOM 0 HD3 ARG A 49 13.808 7.192 -0.146 1.00 0.63 H new ATOM 0 HE ARG A 49 15.861 8.965 -0.493 1.00 1.10 H new ATOM 0 HH11 ARG A 49 12.349 9.321 -0.247 1.00 1.08 H new ATOM 0 HH12 ARG A 49 12.446 10.959 0.408 1.00 1.08 H new ATOM 0 HH21 ARG A 49 15.972 11.073 0.318 1.00 2.30 H new ATOM 0 HH22 ARG A 49 14.492 11.947 0.727 1.00 2.30 H new ATOM 588 N ARG A 50 13.384 5.392 -5.694 1.00 0.00 N ATOM 589 CA ARG A 50 12.423 4.897 -6.677 1.00 0.00 C ATOM 590 C ARG A 50 13.080 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 11.921 6.074 -7.519 1.00 0.06 C ATOM 593 CG ARG A 50 10.916 5.703 -8.598 1.00 1.20 C ATOM 594 CD ARG A 50 10.634 6.893 -9.503 1.00 1.36 C ATOM 595 NE ARG A 50 9.623 6.600 -10.517 1.00 1.99 N ATOM 596 CZ ARG A 50 9.732 6.938 -11.803 1.00 2.57 C ATOM 597 NH1 ARG A 50 10.817 7.565 -12.245 1.00 2.76 N1+ ATOM 598 NH2 ARG A 50 8.747 6.657 -12.639 1.00 3.51 N ATOM 0 H ARG A 50 13.609 6.383 -5.779 1.00 0.00 H new ATOM 0 HA ARG A 50 11.584 4.430 -6.160 1.00 0.00 H new ATOM 0 HB2 ARG A 50 11.466 6.809 -6.855 1.00 0.06 H new ATOM 0 HB3 ARG A 50 12.777 6.557 -7.990 1.00 0.06 H new ATOM 0 HG2 ARG A 50 11.301 4.873 -9.190 1.00 1.20 H new ATOM 0 HG3 ARG A 50 9.989 5.363 -8.137 1.00 1.20 H new ATOM 0 HD2 ARG A 50 10.302 7.735 -8.896 1.00 1.36 H new ATOM 0 HD3 ARG A 50 11.558 7.199 -9.994 1.00 1.36 H new ATOM 0 HE ARG A 50 8.781 6.106 -10.223 1.00 1.99 H new ATOM 0 HH11 ARG A 50 11.574 7.791 -11.600 1.00 2.76 H new ATOM 0 HH12 ARG A 50 10.893 7.820 -13.230 1.00 2.76 H new ATOM 0 HH21 ARG A 50 7.909 6.184 -12.300 1.00 3.51 H new ATOM 0 HH22 ARG A 50 8.825 6.913 -13.623 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 3.235 -8.958 1.00 0.00 C ATOM 614 C ALA A 51 15.344 1.921 -8.253 1.00 0.00 C ATOM 615 O ALA A 51 15.298 0.855 -8.873 1.00 0.00 O ATOM 616 CB ALA A 51 16.301 3.891 -9.448 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 3.011 -9.813 1.00 0.00 H new ATOM 0 HB1 ALA A 51 16.838 3.201 -10.099 1.00 0.01 H new ATOM 0 HB2 ALA A 51 16.056 4.797 -10.003 1.00 0.01 H new ATOM 0 HB3 ALA A 51 16.929 4.147 -8.594 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 0.791 -6.193 1.00 0.00 C ATOM 624 C PHE A 52 14.749 -0.113 -6.201 1.00 0.00 C ATOM 625 O PHE A 52 14.843 -1.311 -6.467 1.00 0.00 O ATOM 626 CB PHE A 52 16.430 1.048 -4.755 1.00 0.05 C ATOM 627 CG PHE A 52 17.128 -0.153 -4.163 1.00 0.37 C ATOM 628 CD1 PHE A 52 18.458 -0.446 -4.455 1.00 0.60 C ATOM 629 CD2 PHE A 52 16.445 -0.991 -3.288 1.00 0.62 C ATOM 630 CE1 PHE A 52 19.076 -1.543 -3.891 1.00 0.89 C ATOM 631 CE2 PHE A 52 17.067 -2.090 -2.725 1.00 0.89 C ATOM 632 CZ PHE A 52 18.443 -2.372 -3.118 1.00 0.99 C ATOM 0 H PHE A 52 15.722 2.868 -6.426 1.00 0.00 H new ATOM 0 HA PHE A 52 16.849 0.322 -6.675 1.00 0.00 H new ATOM 0 HB2 PHE A 52 17.098 1.909 -4.726 1.00 0.05 H new ATOM 0 HB3 PHE A 52 15.560 1.299 -4.149 1.00 0.05 H new ATOM 0 HD1 PHE A 52 19.011 0.192 -5.129 1.00 0.60 H new ATOM 0 HD2 PHE A 52 15.414 -0.780 -3.045 1.00 0.62 H new ATOM 0 HE1 PHE A 52 20.121 -1.718 -4.099 1.00 0.89 H new ATOM 0 HE2 PHE A 52 16.550 -2.720 -2.016 1.00 0.89 H new ATOM 0 HZ PHE A 52 18.934 -3.268 -2.767 1.00 0.99 H new ATOM 642 N LEU A 53 13.584 0.471 -5.913 1.00 0.00 N ATOM 643 CA LEU A 53 12.320 -0.272 -5.895 1.00 0.00 C ATOM 644 C LEU A 53 11.989 -0.849 -7.289 1.00 0.00 C ATOM 645 O LEU A 53 11.458 -1.964 -7.395 1.00 0.00 O ATOM 646 CB LEU A 53 11.165 0.604 -5.399 1.00 0.02 C ATOM 647 CG LEU A 53 10.949 0.607 -3.881 1.00 0.55 C ATOM 648 CD1 LEU A 53 10.722 -0.806 -3.370 1.00 1.25 C ATOM 649 CD2 LEU A 53 12.126 1.242 -3.162 1.00 1.14 C ATOM 0 H LEU A 53 13.489 1.461 -5.688 1.00 0.00 H new ATOM 0 HA LEU A 53 12.445 -1.102 -5.199 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.342 1.629 -5.726 1.00 0.02 H new ATOM 0 HB3 LEU A 53 10.245 0.270 -5.879 1.00 0.02 H new ATOM 0 HG LEU A 53 10.060 1.202 -3.672 1.00 0.55 H new ATOM 0 HD11 LEU A 53 10.571 -0.783 -2.291 1.00 1.25 H new ATOM 0 HD12 LEU A 53 9.840 -1.230 -3.851 1.00 1.25 H new ATOM 0 HD13 LEU A 53 11.592 -1.421 -3.601 1.00 1.25 H new ATOM 0 HD21 LEU A 53 11.945 1.230 -2.087 1.00 1.14 H new ATOM 0 HD22 LEU A 53 13.034 0.680 -3.383 1.00 1.14 H new ATOM 0 HD23 LEU A 53 12.245 2.272 -3.499 1.00 1.14 H new ATOM 661 N LYS A 54 12.303 -0.099 -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 -1.804 -10.006 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 12.365 0.570 -10.694 1.00 0.04 C ATOM 666 CG LYS A 54 12.166 0.193 -12.151 1.00 1.04 C ATOM 667 CD LYS A 54 12.517 1.349 -13.070 1.00 1.51 C ATOM 668 CE LYS A 54 12.395 0.958 -14.533 1.00 1.91 C ATOM 669 NZ LYS A 54 12.711 2.096 -15.433 1.00 2.46 N1+ ATOM 0 H LYS A 54 12.735 0.823 -8.285 1.00 0.00 H new ATOM 0 HA LYS A 54 10.994 -0.823 -9.813 1.00 0.00 H new ATOM 0 HB2 LYS A 54 11.737 1.430 -10.464 1.00 0.04 H new ATOM 0 HB3 LYS A 54 13.399 0.883 -10.549 1.00 0.04 H new ATOM 0 HG2 LYS A 54 12.786 -0.670 -12.394 1.00 1.04 H new ATOM 0 HG3 LYS A 54 11.130 -0.103 -12.314 1.00 1.04 H new ATOM 0 HD2 LYS A 54 11.859 2.192 -12.862 1.00 1.51 H new ATOM 0 HD3 LYS A 54 13.535 1.681 -12.865 1.00 1.51 H new ATOM 0 HE2 LYS A 54 13.069 0.128 -14.745 1.00 1.91 H new ATOM 0 HE3 LYS A 54 11.383 0.606 -14.733 1.00 1.91 H new ATOM 0 HZ1 LYS A 54 12.617 1.792 -16.423 1.00 2.46 H new ATOM 0 HZ2 LYS A 54 12.052 2.879 -15.247 1.00 2.46 H new ATOM 0 HZ3 LYS A 54 13.685 2.415 -15.260 1.00 2.46 H new ATOM 683 N LYS A 55 14.181 -1.789 -9.604 1.00 0.00 N ATOM 684 CA LYS A 55 15.079 -2.936 -9.844 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 14.997 -5.291 -9.375 1.00 0.00 O ATOM 687 CB LYS A 55 16.504 -2.560 -9.430 1.00 0.04 C ATOM 688 CG LYS A 55 17.568 -3.538 -9.900 1.00 1.16 C ATOM 689 CD LYS A 55 17.924 -3.305 -11.357 1.00 1.85 C ATOM 690 CE LYS A 55 18.549 -1.932 -11.550 1.00 2.58 C ATOM 691 NZ LYS A 55 18.823 -1.637 -12.979 1.00 3.20 N1+ ATOM 0 H LYS A 55 14.616 -1.007 -9.115 1.00 0.00 H new ATOM 0 HA LYS A 55 15.044 -3.181 -10.906 1.00 0.00 H new ATOM 0 HB2 LYS A 55 16.736 -1.571 -9.825 1.00 0.04 H new ATOM 0 HB3 LYS A 55 16.547 -2.488 -8.343 1.00 0.04 H new ATOM 0 HG2 LYS A 55 18.461 -3.432 -9.284 1.00 1.16 H new ATOM 0 HG3 LYS A 55 17.210 -4.559 -9.769 1.00 1.16 H new ATOM 0 HD2 LYS A 55 18.618 -4.075 -11.694 1.00 1.85 H new ATOM 0 HD3 LYS A 55 17.029 -3.391 -11.973 1.00 1.85 H new ATOM 0 HE2 LYS A 55 17.882 -1.171 -11.145 1.00 2.58 H new ATOM 0 HE3 LYS A 55 19.479 -1.875 -10.984 1.00 2.58 H new ATOM 0 HZ1 LYS A 55 19.248 -0.692 -13.063 1.00 3.20 H new ATOM 0 HZ2 LYS A 55 19.480 -2.347 -13.360 1.00 3.20 H new ATOM 0 HZ3 LYS A 55 17.933 -1.665 -13.516 1.00 3.20 H new ATOM 705 N LYS A 56 13.842 -3.917 -8.005 1.00 0.00 N ATOM 706 CA LYS A 56 13.306 -4.973 -7.147 1.00 0.00 C ATOM 707 C LYS A 56 12.034 -5.573 -7.798 1.00 0.00 C ATOM 708 O LYS A 56 11.497 -6.574 -7.307 1.00 0.00 O ATOM 709 CB LYS A 56 13.050 -4.457 -5.731 1.00 0.05 C ATOM 710 CG LYS A 56 14.233 -4.700 -4.804 1.00 0.97 C ATOM 711 CD LYS A 56 15.541 -4.224 -5.424 1.00 1.62 C ATOM 712 CE LYS A 56 16.753 -4.855 -4.757 1.00 2.03 C ATOM 713 NZ LYS A 56 16.787 -6.331 -4.938 1.00 2.62 N1+ ATOM 0 H LYS A 56 13.553 -2.978 -7.730 1.00 0.00 H new ATOM 0 HA LYS A 56 14.043 -5.770 -7.052 1.00 0.00 H new ATOM 0 HB2 LYS A 56 12.835 -3.389 -5.769 1.00 0.05 H new ATOM 0 HB3 LYS A 56 12.165 -4.946 -5.323 1.00 0.05 H new ATOM 0 HG2 LYS A 56 14.068 -4.182 -3.860 1.00 0.97 H new ATOM 0 HG3 LYS A 56 14.304 -5.763 -4.576 1.00 0.97 H new ATOM 0 HD2 LYS A 56 15.546 -4.465 -6.487 1.00 1.62 H new ATOM 0 HD3 LYS A 56 15.607 -3.139 -5.342 1.00 1.62 H new ATOM 0 HE2 LYS A 56 17.662 -4.419 -5.171 1.00 2.03 H new ATOM 0 HE3 LYS A 56 16.743 -4.621 -3.692 1.00 2.03 H new ATOM 0 HZ1 LYS A 56 17.758 -6.676 -4.798 1.00 2.62 H new ATOM 0 HZ2 LYS A 56 16.157 -6.781 -4.244 1.00 2.62 H new ATOM 0 HZ3 LYS A 56 16.470 -6.570 -5.899 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 -4.713 -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 11.994 -4.125 -9.298 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 9.090 -3.615 -8.603 1.00 0.00 N ATOM 735 CA LEU A 58 7.857 -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 7.901 -2.081 -7.064 1.00 0.02 C ATOM 739 CG LEU A 58 7.759 -2.915 -5.784 1.00 0.31 C ATOM 740 CD1 LEU A 58 9.032 -3.694 -5.488 1.00 1.28 C ATOM 741 CD2 LEU A 58 7.392 -2.020 -4.612 1.00 1.24 C ATOM 0 H LEU A 58 9.919 -3.226 -8.154 1.00 0.00 H new ATOM 0 HA LEU A 58 7.029 -3.578 -8.288 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.845 -1.537 -7.020 1.00 0.02 H new ATOM 0 HB3 LEU A 58 7.105 -1.337 -7.083 1.00 0.02 H new ATOM 0 HG LEU A 58 6.958 -3.638 -5.937 1.00 0.31 H new ATOM 0 HD11 LEU A 58 8.899 -4.275 -4.575 1.00 1.28 H new ATOM 0 HD12 LEU A 58 9.248 -4.367 -6.318 1.00 1.28 H new ATOM 0 HD13 LEU A 58 9.862 -2.999 -5.359 1.00 1.28 H new ATOM 0 HD21 LEU A 58 7.294 -2.624 -3.710 1.00 1.24 H new ATOM 0 HD22 LEU A 58 8.173 -1.273 -4.466 1.00 1.24 H new ATOM 0 HD23 LEU A 58 6.446 -1.520 -4.818 1.00 1.24 H new ATOM 753 N THR A 59 6.383 -1.624 -9.881 1.00 0.00 N ATOM 754 CA THR A 59 6.074 -0.728 -10.983 1.00 0.00 C ATOM 755 C THR A 59 5.926 0.682 -10.359 1.00 0.00 C ATOM 756 O THR A 59 5.823 0.816 -9.134 1.00 0.00 O ATOM 757 CB THR A 59 4.773 -1.135 -11.704 1.00 0.03 C ATOM 758 OG1 THR A 59 3.735 -1.376 -10.744 1.00 1.09 O ATOM 759 CG2 THR A 59 4.987 -2.380 -12.553 1.00 1.12 C ATOM 0 H THR A 59 5.569 -1.987 -9.384 1.00 0.00 H new ATOM 0 HA THR A 59 6.862 -0.760 -11.735 1.00 0.00 H new ATOM 0 HB THR A 59 4.478 -0.316 -12.360 1.00 0.03 H new ATOM 0 HG1 THR A 59 3.852 -2.267 -10.352 1.00 1.09 H new ATOM 0 HG21 THR A 59 4.054 -2.646 -13.051 1.00 1.12 H new ATOM 0 HG22 THR A 59 5.754 -2.182 -13.302 1.00 1.12 H new ATOM 0 HG23 THR A 59 5.306 -3.205 -11.916 1.00 1.12 H new ATOM 767 N ASP A 60 5.919 1.721 -11.190 1.00 0.00 N ATOM 768 CA ASP A 60 5.776 3.095 -10.693 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 5.819 4.084 -11.857 1.00 0.03 C ATOM 772 CG ASP A 60 5.732 5.522 -11.397 1.00 1.35 C ATOM 773 OD1 ASP A 60 6.740 6.057 -10.896 1.00 1.89 O ATOM 774 OD2 ASP A 60 4.650 6.127 -11.533 1.00 2.18 O1- ATOM 0 H ASP A 60 6.010 1.644 -12.203 1.00 0.00 H new ATOM 0 HA ASP A 60 6.604 3.310 -10.018 1.00 0.00 H new ATOM 0 HB2 ASP A 60 6.742 3.940 -12.418 1.00 0.03 H new ATOM 0 HB3 ASP A 60 4.995 3.873 -12.539 1.00 0.03 H new ATOM 779 N GLU A 61 3.411 2.549 -10.373 1.00 0.00 N ATOM 780 CA GLU A 61 2.089 2.586 -9.735 1.00 0.00 C ATOM 781 C GLU A 61 2.210 2.074 -8.285 1.00 0.00 C ATOM 782 O GLU A 61 1.664 2.669 -7.350 1.00 0.00 O ATOM 783 CB GLU A 61 1.105 1.713 -10.514 1.00 0.03 C ATOM 784 CG GLU A 61 -0.303 1.723 -9.947 1.00 1.28 C ATOM 785 CD GLU A 61 -1.197 0.697 -10.605 1.00 1.80 C ATOM 786 OE1 GLU A 61 -1.606 0.914 -11.764 1.00 2.34 O ATOM 787 OE2 GLU A 61 -1.503 -0.329 -9.968 1.00 2.33 O1- ATOM 0 H GLU A 61 3.458 1.943 -11.192 1.00 0.00 H new ATOM 0 HA GLU A 61 1.719 3.611 -9.731 1.00 0.00 H new ATOM 0 HB2 GLU A 61 1.072 2.053 -11.549 1.00 0.03 H new ATOM 0 HB3 GLU A 61 1.474 0.688 -10.527 1.00 0.03 H new ATOM 0 HG2 GLU A 61 -0.261 1.530 -8.875 1.00 1.28 H new ATOM 0 HG3 GLU A 61 -0.737 2.715 -10.076 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 3.146 0.351 -6.795 1.00 0.00 C ATOM 796 C GLU A 62 4.059 1.211 -5.913 1.00 0.00 C ATOM 797 O GLU A 62 3.849 1.313 -4.703 1.00 0.00 O ATOM 798 CB GLU A 62 3.733 -1.049 -6.965 1.00 0.04 C ATOM 799 CG GLU A 62 2.801 -2.001 -7.699 1.00 0.47 C ATOM 800 CD GLU A 62 3.488 -3.280 -8.126 1.00 1.11 C ATOM 801 OE1 GLU A 62 4.425 -3.219 -8.948 1.00 1.99 O1- ATOM 802 OE2 GLU A 62 3.107 -4.352 -7.616 1.00 1.65 O ATOM 0 H GLU A 62 3.384 0.471 -8.883 1.00 0.00 H new ATOM 0 HA GLU A 62 2.181 0.278 -6.294 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.674 -0.978 -7.511 1.00 0.04 H new ATOM 0 HB3 GLU A 62 3.964 -1.461 -5.983 1.00 0.04 H new ATOM 0 HG2 GLU A 62 1.957 -2.245 -7.054 1.00 0.47 H new ATOM 0 HG3 GLU A 62 2.396 -1.500 -8.578 1.00 0.47 H new ATOM 809 N ILE A 63 5.067 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 3.933 -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 7.191 3.124 -6.706 1.00 0.02 C ATOM 814 CG1 ILE A 63 7.975 1.900 -7.186 1.00 0.04 C ATOM 815 CG2 ILE A 63 8.110 4.086 -5.959 1.00 0.06 C ATOM 816 CD1 ILE A 63 9.069 2.228 -8.181 1.00 0.07 C ATOM 0 H ILE A 63 5.255 1.746 -7.526 1.00 0.00 H new ATOM 0 HA ILE A 63 6.424 2.121 -4.970 1.00 0.00 H new ATOM 0 HB ILE A 63 6.787 3.642 -7.576 1.00 0.02 H new ATOM 0 HG12 ILE A 63 8.418 1.403 -6.323 1.00 0.04 H new ATOM 0 HG13 ILE A 63 7.283 1.192 -7.641 1.00 0.04 H new ATOM 0 HG21 ILE A 63 8.933 4.382 -6.609 1.00 0.06 H new ATOM 0 HG22 ILE A 63 7.547 4.971 -5.662 1.00 0.06 H new ATOM 0 HG23 ILE A 63 8.508 3.594 -5.071 1.00 0.06 H new ATOM 0 HD11 ILE A 63 9.580 1.311 -8.475 1.00 0.07 H new ATOM 0 HD12 ILE A 63 8.631 2.698 -9.062 1.00 0.07 H new ATOM 0 HD13 ILE A 63 9.784 2.911 -7.723 1.00 0.07 H new ATOM 828 N ASP A 64 4.399 4.506 -6.142 1.00 0.00 N ATOM 829 CA ASP A 64 3.611 5.693 -5.776 1.00 0.00 C ATOM 830 C ASP A 64 2.766 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 2.708 6.155 -6.919 1.00 0.02 C ATOM 833 CG ASP A 64 2.066 7.499 -6.626 1.00 0.76 C ATOM 834 OD1 ASP A 64 0.978 7.520 -6.014 1.00 1.32 O ATOM 835 OD2 ASP A 64 2.638 8.538 -7.013 1.00 1.09 O1- ATOM 0 H ASP A 64 4.228 4.168 -7.089 1.00 0.00 H new ATOM 0 HA ASP A 64 4.284 6.522 -5.558 1.00 0.00 H new ATOM 0 HB2 ASP A 64 3.291 6.224 -7.837 1.00 0.02 H new ATOM 0 HB3 ASP A 64 1.930 5.411 -7.091 1.00 0.02 H new ATOM 840 N MET A 65 2.124 4.149 -4.579 1.00 0.00 N ATOM 841 CA MET A 65 1.288 3.666 -3.458 1.00 0.00 C ATOM 842 C MET A 65 2.144 3.502 -2.178 1.00 0.00 C ATOM 843 O MET A 65 1.687 3.819 -1.075 1.00 0.00 O ATOM 844 CB MET A 65 0.595 2.346 -3.805 1.00 0.07 C ATOM 845 CG MET A 65 -0.376 1.885 -2.726 1.00 1.15 C ATOM 846 SD MET A 65 -1.279 0.390 -3.172 1.00 1.82 S ATOM 847 CE MET A 65 -2.135 0.932 -4.653 1.00 2.28 C ATOM 0 H MET A 65 2.165 3.509 -5.372 1.00 0.00 H new ATOM 0 HA MET A 65 0.515 4.412 -3.275 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.057 2.460 -4.746 1.00 0.07 H new ATOM 0 HB3 MET A 65 1.350 1.575 -3.961 1.00 0.07 H new ATOM 0 HG2 MET A 65 0.175 1.706 -1.803 1.00 1.15 H new ATOM 0 HG3 MET A 65 -1.088 2.684 -2.522 1.00 1.15 H new ATOM 0 HE1 MET A 65 -3.004 0.296 -4.825 1.00 2.28 H new ATOM 0 HE2 MET A 65 -2.460 1.965 -4.528 1.00 2.28 H new ATOM 0 HE3 MET A 65 -1.462 0.865 -5.508 1.00 2.28 H new ATOM 857 N ALA A 66 3.376 3.011 -2.331 1.00 0.00 N ATOM 858 CA ALA A 66 4.289 2.826 -1.192 1.00 0.00 C ATOM 859 C ALA A 66 4.581 4.218 -0.575 1.00 0.00 C ATOM 860 O ALA A 66 4.497 4.392 0.649 1.00 0.00 O ATOM 861 CB ALA A 66 5.577 2.143 -1.636 1.00 0.00 C ATOM 0 H ALA A 66 3.768 2.733 -3.231 1.00 0.00 H new ATOM 0 HA ALA A 66 3.826 2.182 -0.444 1.00 0.00 H new ATOM 0 HB1 ALA A 66 6.237 2.017 -0.777 1.00 0.00 H new ATOM 0 HB2 ALA A 66 5.343 1.167 -2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 66 6.074 2.756 -2.388 1.00 0.00 H new ATOM 867 N PHE A 67 4.921 5.201 -1.417 1.00 0.00 N ATOM 868 CA PHE A 67 5.207 6.548 -0.924 1.00 0.00 C ATOM 869 C PHE A 67 3.954 7.123 -0.242 1.00 0.00 C ATOM 870 O PHE A 67 4.050 7.754 0.808 1.00 0.00 O ATOM 871 CB PHE A 67 5.651 7.450 -2.080 1.00 0.02 C ATOM 872 CG PHE A 67 6.172 8.790 -1.640 1.00 0.69 C ATOM 873 CD1 PHE A 67 7.499 8.951 -1.275 1.00 0.79 C ATOM 874 CD2 PHE A 67 5.329 9.889 -1.586 1.00 1.48 C ATOM 875 CE1 PHE A 67 7.976 10.183 -0.868 1.00 1.35 C ATOM 876 CE2 PHE A 67 5.800 11.121 -1.180 1.00 2.10 C ATOM 877 CZ PHE A 67 7.145 11.265 -0.834 1.00 1.97 C ATOM 0 H PHE A 67 5.003 5.090 -2.428 1.00 0.00 H new ATOM 0 HA PHE A 67 6.017 6.501 -0.196 1.00 0.00 H new ATOM 0 HB2 PHE A 67 6.427 6.939 -2.650 1.00 0.02 H new ATOM 0 HB3 PHE A 67 4.808 7.602 -2.754 1.00 0.02 H new ATOM 0 HD1 PHE A 67 8.168 8.104 -1.309 1.00 0.79 H new ATOM 0 HD2 PHE A 67 4.291 9.780 -1.865 1.00 1.48 H new ATOM 0 HE1 PHE A 67 9.010 10.290 -0.576 1.00 1.35 H new ATOM 0 HE2 PHE A 67 5.132 11.968 -1.130 1.00 2.10 H new ATOM 0 HZ PHE A 67 7.527 12.231 -0.540 1.00 1.97 H new ATOM 887 N GLN A 68 2.788 6.896 -0.844 1.00 0.00 N ATOM 888 CA GLN A 68 1.539 7.391 -0.288 1.00 0.00 C ATOM 889 C GLN A 68 1.276 6.880 1.129 1.00 0.00 C ATOM 890 O GLN A 68 0.769 7.616 1.982 1.00 0.00 O ATOM 891 CB GLN A 68 0.392 6.974 -1.212 1.00 0.03 C ATOM 892 CG GLN A 68 -0.975 7.481 -0.785 1.00 1.08 C ATOM 893 CD GLN A 68 -2.079 7.002 -1.707 1.00 1.66 C ATOM 894 OE1 GLN A 68 -1.856 6.766 -2.895 1.00 2.38 O ATOM 895 NE2 GLN A 68 -3.279 6.864 -1.171 1.00 2.32 N ATOM 0 H GLN A 68 2.686 6.374 -1.714 1.00 0.00 H new ATOM 0 HA GLN A 68 1.610 8.477 -0.220 1.00 0.00 H new ATOM 0 HB2 GLN A 68 0.602 7.337 -2.218 1.00 0.03 H new ATOM 0 HB3 GLN A 68 0.362 5.886 -1.265 1.00 0.03 H new ATOM 0 HG2 GLN A 68 -1.183 7.147 0.232 1.00 1.08 H new ATOM 0 HG3 GLN A 68 -0.967 8.571 -0.767 1.00 1.08 H new ATOM 0 HE21 GLN A 68 -3.423 7.070 -0.182 1.00 2.32 H new ATOM 0 HE22 GLN A 68 -4.062 6.552 -1.746 1.00 2.32 H new ATOM 904 N GLN A 69 1.624 5.621 1.369 1.00 0.00 N ATOM 905 CA GLN A 69 1.409 5.013 2.682 1.00 0.00 C ATOM 906 C GLN A 69 2.559 5.101 3.661 1.00 0.00 C ATOM 907 O GLN A 69 2.438 4.635 4.797 1.00 0.00 O ATOM 908 CB GLN A 69 1.031 3.538 2.458 1.00 0.03 C ATOM 909 CG GLN A 69 0.561 2.792 3.702 1.00 1.01 C ATOM 910 CD GLN A 69 -0.704 3.379 4.294 1.00 1.49 C ATOM 911 OE1 GLN A 69 -1.812 2.993 3.924 1.00 2.11 O ATOM 912 NE2 GLN A 69 -0.549 4.305 5.226 1.00 2.22 N ATOM 0 H GLN A 69 2.053 5.004 0.680 1.00 0.00 H new ATOM 0 HA GLN A 69 0.617 5.593 3.156 1.00 0.00 H new ATOM 0 HB2 GLN A 69 0.243 3.492 1.707 1.00 0.03 H new ATOM 0 HB3 GLN A 69 1.895 3.017 2.046 1.00 0.03 H new ATOM 0 HG2 GLN A 69 0.387 1.746 3.449 1.00 1.01 H new ATOM 0 HG3 GLN A 69 1.351 2.812 4.452 1.00 1.01 H new ATOM 0 HE21 GLN A 69 0.388 4.597 5.504 1.00 2.22 H new ATOM 0 HE22 GLN A 69 -1.366 4.727 5.667 1.00 2.22 H new ATOM 921 N SER A 70 3.666 5.694 3.225 1.00 0.00 N ATOM 922 CA SER A 70 4.876 5.842 4.044 1.00 0.00 C ATOM 923 C SER A 70 4.818 6.859 5.152 1.00 0.00 C ATOM 924 O SER A 70 5.676 6.870 6.046 1.00 0.00 O ATOM 925 CB SER A 70 6.057 6.160 3.114 1.00 0.02 C ATOM 926 OG SER A 70 7.288 6.211 3.817 1.00 1.27 O ATOM 0 H SER A 70 3.755 6.089 2.289 1.00 0.00 H new ATOM 0 HA SER A 70 4.990 4.891 4.563 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.117 5.403 2.332 1.00 0.02 H new ATOM 0 HB3 SER A 70 5.882 7.115 2.619 1.00 0.02 H new ATOM 0 HG SER A 70 7.114 6.333 4.774 1.00 1.27 H new ATOM 932 N GLY A 71 3.813 7.721 5.104 1.00 0.04 N ATOM 933 CA GLY A 71 3.692 8.771 6.091 1.00 0.08 C ATOM 934 C GLY A 71 3.430 10.118 5.457 1.00 0.99 C ATOM 935 O GLY A 71 4.212 11.055 5.619 1.00 1.78 O ATOM 0 H GLY A 71 3.078 7.711 4.397 1.00 0.04 H new ATOM 0 HA2 GLY A 71 2.881 8.530 6.779 1.00 0.08 H new ATOM 0 HA3 GLY A 71 4.607 8.820 6.682 1.00 0.08 H new