USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 393 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 31 THR OG1 : rot 67:sc= 1.13 USER MOD Single : A 34 LYS NZ :NH3+ -162:sc= -0.0856 (180deg=-0.394) USER MOD Single : A 37 GLN : amide:sc= -0.934 K(o=-0.93,f=-2.2!) USER MOD Single : A 38 ASN : amide:sc= -0.0664 K(o=-0.066,f=-8.4!) USER MOD Single : A 39 SER OG : rot 180:sc= -0.332 USER MOD Single : A 43 GLN : amide:sc= -0.0161 X(o=-0.016,f=-0.011) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -140:sc= -0.0832 USER MOD Single : A 54 LYS NZ :NH3+ 173:sc= 1.04 (180deg=0.81) USER MOD Single : A 55 LYS NZ :NH3+ -158:sc= -0.0826 (180deg=-0.503) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot -74:sc= 0.972 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= 1.05 K(o=1.1,f=-1.4) USER MOD Single : A 69 GLN : amide:sc= -0.51 X(o=-0.51,f=-0.19) USER MOD Single : A 70 SER OG : rot -19:sc= 0.253 USER MOD ----------------------------------------------------------------- ATOM 171 N ARG A 25 0.520 -8.177 -4.188 1.00 0.54 N ATOM 172 CA ARG A 25 1.046 -6.833 -4.369 1.00 0.12 C ATOM 173 C ARG A 25 1.106 -6.097 -3.038 1.00 0.03 C ATOM 174 O ARG A 25 2.098 -5.437 -2.738 1.00 0.07 O ATOM 175 CB ARG A 25 0.197 -6.042 -5.371 1.00 0.57 C ATOM 176 CG ARG A 25 0.324 -6.536 -6.803 1.00 1.18 C ATOM 177 CD ARG A 25 -0.585 -5.772 -7.758 1.00 1.47 C ATOM 178 NE ARG A 25 -0.275 -4.341 -7.813 1.00 2.21 N ATOM 179 CZ ARG A 25 -0.335 -3.609 -8.930 1.00 2.75 C ATOM 180 NH1 ARG A 25 -0.612 -4.182 -10.092 1.00 2.84 N1+ ATOM 181 NH2 ARG A 25 -0.104 -2.304 -8.893 1.00 3.57 N ATOM 0 HA ARG A 25 2.057 -6.920 -4.767 1.00 0.12 H new ATOM 0 HB2 ARG A 25 -0.849 -6.095 -5.069 1.00 0.57 H new ATOM 0 HB3 ARG A 25 0.488 -4.992 -5.331 1.00 0.57 H new ATOM 0 HG2 ARG A 25 1.359 -6.435 -7.130 1.00 1.18 H new ATOM 0 HG3 ARG A 25 0.080 -7.598 -6.842 1.00 1.18 H new ATOM 0 HD2 ARG A 25 -0.494 -6.198 -8.757 1.00 1.47 H new ATOM 0 HD3 ARG A 25 -1.622 -5.903 -7.449 1.00 1.47 H new ATOM 0 HE ARG A 25 0.003 -3.876 -6.949 1.00 2.21 H new ATOM 0 HH11 ARG A 25 -0.781 -5.187 -10.138 1.00 2.84 H new ATOM 0 HH12 ARG A 25 -0.656 -3.618 -10.941 1.00 2.84 H new ATOM 0 HH21 ARG A 25 0.122 -1.851 -8.007 1.00 3.57 H new ATOM 0 HH22 ARG A 25 -0.152 -1.753 -9.750 1.00 3.57 H new ATOM 195 N GLU A 26 0.063 -6.247 -2.224 1.00 0.00 N ATOM 196 CA GLU A 26 -0.044 -5.477 -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 -4.838 0.518 1.00 0.00 O ATOM 199 CB GLU A 26 -1.420 -5.647 -0.277 1.00 0.04 C ATOM 200 CG GLU A 26 -2.022 -7.043 -0.352 1.00 1.19 C ATOM 201 CD GLU A 26 -3.297 -7.166 0.458 1.00 1.92 C ATOM 202 OE1 GLU A 26 -3.219 -7.201 1.704 1.00 2.56 O1- ATOM 203 OE2 GLU A 26 -4.386 -7.231 -0.151 1.00 2.45 O ATOM 0 H GLU A 26 -0.716 -6.881 -2.402 1.00 0.00 H new ATOM 0 HA GLU A 26 0.035 -4.425 -1.233 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.323 -5.369 0.772 1.00 0.04 H new ATOM 0 HB3 GLU A 26 -2.119 -4.944 -0.730 1.00 0.04 H new ATOM 0 HG2 GLU A 26 -2.231 -7.290 -1.393 1.00 1.19 H new ATOM 0 HG3 GLU A 26 -1.294 -7.770 0.009 1.00 1.19 H new ATOM 210 N PRO A 27 1.441 -7.068 0.246 1.00 0.00 N ATOM 211 CA PRO A 27 2.561 -7.411 1.138 1.00 0.00 C ATOM 212 C PRO A 27 3.887 -6.842 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 2.584 -8.944 1.150 1.00 0.01 C ATOM 215 CG PRO A 27 1.829 -9.351 -0.066 1.00 0.46 C ATOM 216 CD PRO A 27 0.797 -8.285 -0.287 1.00 0.02 C ATOM 0 HA PRO A 27 2.450 -6.997 2.140 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.606 -9.323 1.125 1.00 0.01 H new ATOM 0 HB3 PRO A 27 2.119 -9.338 2.053 1.00 0.01 H new ATOM 0 HG2 PRO A 27 2.492 -9.437 -0.927 1.00 0.46 H new ATOM 0 HG3 PRO A 27 1.360 -10.325 0.073 1.00 0.46 H new ATOM 0 HD2 PRO A 27 0.549 -8.179 -1.343 1.00 0.02 H new ATOM 0 HD3 PRO A 27 -0.132 -8.510 0.237 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 5.237 -6.280 -1.430 1.00 0.00 C ATOM 226 C LEU A 28 5.256 -4.745 -1.199 1.00 0.00 C ATOM 227 O LEU A 28 6.283 -4.184 -0.819 1.00 0.00 O ATOM 228 CB LEU A 28 5.258 -6.605 -2.928 1.00 0.02 C ATOM 229 CG LEU A 28 6.037 -7.868 -3.314 1.00 0.88 C ATOM 230 CD1 LEU A 28 7.503 -7.723 -2.940 1.00 1.71 C ATOM 231 CD2 LEU A 28 5.440 -9.098 -2.652 1.00 1.57 C ATOM 0 H LEU A 28 3.316 -7.161 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 28 6.125 -6.744 -1.000 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.230 -6.712 -3.274 1.00 0.02 H new ATOM 0 HB3 LEU A 28 5.687 -5.756 -3.461 1.00 0.02 H new ATOM 0 HG LEU A 28 5.964 -7.995 -4.394 1.00 0.88 H new ATOM 0 HD11 LEU A 28 8.041 -8.628 -3.221 1.00 1.71 H new ATOM 0 HD12 LEU A 28 7.930 -6.869 -3.466 1.00 1.71 H new ATOM 0 HD13 LEU A 28 7.591 -7.568 -1.865 1.00 1.71 H new ATOM 0 HD21 LEU A 28 6.011 -9.980 -2.942 1.00 1.57 H new ATOM 0 HD22 LEU A 28 5.476 -8.982 -1.569 1.00 1.57 H new ATOM 0 HD23 LEU A 28 4.404 -9.215 -2.970 1.00 1.57 H new ATOM 243 N ILE A 29 4.117 -4.084 -1.428 1.00 0.01 N ATOM 244 CA ILE A 29 4.002 -2.632 -1.223 1.00 0.01 C ATOM 245 C ILE A 29 4.324 -2.367 0.274 1.00 0.00 C ATOM 246 O ILE A 29 5.052 -1.433 0.594 1.00 0.00 O ATOM 247 CB ILE A 29 2.591 -2.100 -1.561 1.00 0.06 C ATOM 248 CG1 ILE A 29 2.272 -2.341 -3.040 1.00 0.43 C ATOM 249 CG2 ILE A 29 2.481 -0.617 -1.226 1.00 0.43 C ATOM 250 CD1 ILE A 29 0.863 -1.948 -3.429 1.00 1.07 C ATOM 0 H ILE A 29 3.260 -4.529 -1.756 1.00 0.01 H new ATOM 0 HA ILE A 29 4.692 -2.113 -1.888 1.00 0.01 H new ATOM 0 HB ILE A 29 1.864 -2.642 -0.956 1.00 0.06 H new ATOM 0 HG12 ILE A 29 2.978 -1.780 -3.651 1.00 0.43 H new ATOM 0 HG13 ILE A 29 2.422 -3.396 -3.268 1.00 0.43 H new ATOM 0 HG21 ILE A 29 1.480 -0.262 -1.471 1.00 0.43 H new ATOM 0 HG22 ILE A 29 2.668 -0.469 -0.162 1.00 0.43 H new ATOM 0 HG23 ILE A 29 3.216 -0.058 -1.804 1.00 0.43 H new ATOM 0 HD11 ILE A 29 0.710 -2.147 -4.490 1.00 1.07 H new ATOM 0 HD12 ILE A 29 0.149 -2.528 -2.844 1.00 1.07 H new ATOM 0 HD13 ILE A 29 0.714 -0.886 -3.234 1.00 1.07 H new ATOM 262 N ALA A 30 3.784 -3.199 1.173 1.00 0.00 N ATOM 263 CA ALA A 30 4.036 -3.052 2.617 1.00 0.00 C ATOM 264 C ALA A 30 5.562 -3.132 2.879 1.00 0.00 C ATOM 265 O ALA A 30 6.095 -2.371 3.679 1.00 0.00 O ATOM 266 CB ALA A 30 3.298 -4.121 3.405 1.00 0.01 C ATOM 0 H ALA A 30 3.172 -3.978 0.930 1.00 0.00 H new ATOM 0 HA ALA A 30 3.665 -2.082 2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.499 -3.993 4.469 1.00 0.01 H new ATOM 0 HB2 ALA A 30 2.227 -4.032 3.225 1.00 0.01 H new ATOM 0 HB3 ALA A 30 3.638 -5.107 3.088 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 7.702 -4.219 2.345 1.00 0.00 C ATOM 274 C THR A 31 8.402 -2.937 1.839 1.00 0.00 C ATOM 275 O THR A 31 9.347 -2.449 2.462 1.00 0.00 O ATOM 276 CB THR A 31 8.202 -5.449 1.566 1.00 0.08 C ATOM 277 OG1 THR A 31 7.465 -6.613 1.971 1.00 0.99 O ATOM 278 CG2 THR A 31 9.683 -5.681 1.810 1.00 1.09 C ATOM 0 H THR A 31 5.822 -4.696 1.529 1.00 0.00 H new ATOM 0 HA THR A 31 7.939 -4.381 3.397 1.00 0.00 H new ATOM 0 HB THR A 31 8.048 -5.265 0.503 1.00 0.08 H new ATOM 0 HG1 THR A 31 6.532 -6.526 1.683 1.00 0.99 H new ATOM 0 HG21 THR A 31 10.012 -6.556 1.249 1.00 1.09 H new ATOM 0 HG22 THR A 31 10.247 -4.807 1.483 1.00 1.09 H new ATOM 0 HG23 THR A 31 9.855 -5.847 2.873 1.00 1.09 H new ATOM 286 N ALA A 32 7.921 -2.405 0.712 1.00 0.00 N ATOM 287 CA ALA A 32 8.472 -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 0.892 1.151 1.00 0.00 O ATOM 290 CB ALA A 32 7.811 -0.896 -1.222 1.00 0.00 C ATOM 0 H ALA A 32 7.143 -2.807 0.188 1.00 0.00 H new ATOM 0 HA ALA A 32 9.539 -1.320 -0.058 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.231 0.014 -1.649 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.988 -1.731 -1.900 1.00 0.00 H new ATOM 0 HB3 ALA A 32 6.738 -0.768 -1.078 1.00 0.00 H new ATOM 296 N VAL A 33 7.161 0.022 1.822 1.00 0.00 N ATOM 297 CA VAL A 33 6.889 1.093 2.784 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 5.484 0.976 3.420 1.00 0.01 C ATOM 301 CG1 VAL A 33 5.247 2.106 4.408 1.00 0.03 C ATOM 302 CG2 VAL A 33 4.406 0.983 2.349 1.00 0.02 C ATOM 0 H VAL A 33 6.436 -0.694 1.772 1.00 0.00 H new ATOM 0 HA VAL A 33 6.913 2.045 2.254 1.00 0.00 H new ATOM 0 HB VAL A 33 5.434 0.028 3.956 1.00 0.01 H new ATOM 0 HG11 VAL A 33 4.253 2.005 4.844 1.00 0.03 H new ATOM 0 HG12 VAL A 33 5.996 2.061 5.198 1.00 0.03 H new ATOM 0 HG13 VAL A 33 5.321 3.063 3.891 1.00 0.03 H new ATOM 0 HG21 VAL A 33 3.426 0.900 2.819 1.00 0.02 H new ATOM 0 HG22 VAL A 33 4.460 1.914 1.785 1.00 0.02 H new ATOM 0 HG23 VAL A 33 4.558 0.140 1.674 1.00 0.02 H new ATOM 312 N LYS A 34 8.298 -0.165 4.375 1.00 0.00 N ATOM 313 CA LYS A 34 9.318 -0.366 5.431 1.00 0.00 C ATOM 314 C LYS A 34 10.671 0.110 4.922 1.00 0.00 C ATOM 315 O LYS A 34 11.433 0.757 5.645 1.00 0.00 O ATOM 316 CB LYS A 34 9.382 -1.854 5.799 1.00 0.03 C ATOM 317 CG LYS A 34 10.314 -2.179 6.955 1.00 1.12 C ATOM 318 CD LYS A 34 9.807 -1.604 8.267 1.00 1.73 C ATOM 319 CE LYS A 34 10.639 -2.090 9.443 1.00 2.35 C ATOM 320 NZ LYS A 34 10.537 -3.563 9.622 1.00 3.06 N1+ ATOM 0 H LYS A 34 7.863 -1.029 4.053 1.00 0.00 H new ATOM 0 HA LYS A 34 9.051 0.208 6.319 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.378 -2.196 6.051 1.00 0.03 H new ATOM 0 HB3 LYS A 34 9.700 -2.418 4.923 1.00 0.03 H new ATOM 0 HG2 LYS A 34 10.416 -3.260 7.047 1.00 1.12 H new ATOM 0 HG3 LYS A 34 11.307 -1.782 6.744 1.00 1.12 H new ATOM 0 HD2 LYS A 34 9.836 -0.515 8.224 1.00 1.73 H new ATOM 0 HD3 LYS A 34 8.765 -1.890 8.413 1.00 1.73 H new ATOM 0 HE2 LYS A 34 11.682 -1.814 9.289 1.00 2.35 H new ATOM 0 HE3 LYS A 34 10.308 -1.590 10.353 1.00 2.35 H new ATOM 0 HZ1 LYS A 34 10.851 -3.819 10.580 1.00 3.06 H new ATOM 0 HZ2 LYS A 34 9.549 -3.861 9.490 1.00 3.06 H new ATOM 0 HZ3 LYS A 34 11.139 -4.040 8.921 1.00 3.06 H new ATOM 334 N PHE A 35 10.949 -0.221 3.661 1.00 0.00 N ATOM 335 CA PHE A 35 12.187 0.167 2.998 1.00 0.00 C ATOM 336 C PHE A 35 12.264 1.718 2.992 1.00 0.00 C ATOM 337 O PHE A 35 13.262 2.292 3.425 1.00 0.00 O ATOM 338 CB PHE A 35 12.236 -0.397 1.573 1.00 0.02 C ATOM 339 CG PHE A 35 13.461 -0.004 0.788 1.00 0.15 C ATOM 340 CD1 PHE A 35 14.714 -0.444 1.185 1.00 0.28 C ATOM 341 CD2 PHE A 35 13.367 0.818 -0.329 1.00 0.32 C ATOM 342 CE1 PHE A 35 15.848 -0.078 0.485 1.00 0.39 C ATOM 343 CE2 PHE A 35 14.500 1.187 -1.029 1.00 0.43 C ATOM 344 CZ PHE A 35 15.703 0.701 -0.699 1.00 0.43 C ATOM 0 H PHE A 35 10.319 -0.766 3.073 1.00 0.00 H new ATOM 0 HA PHE A 35 13.045 -0.240 3.532 1.00 0.00 H new ATOM 0 HB2 PHE A 35 12.186 -1.485 1.624 1.00 0.02 H new ATOM 0 HB3 PHE A 35 11.351 -0.062 1.033 1.00 0.02 H new ATOM 0 HD1 PHE A 35 14.805 -1.081 2.052 1.00 0.28 H new ATOM 0 HD2 PHE A 35 12.399 1.172 -0.653 1.00 0.32 H new ATOM 0 HE1 PHE A 35 16.827 -0.377 0.829 1.00 0.39 H new ATOM 0 HE2 PHE A 35 14.414 1.878 -1.855 1.00 0.43 H new ATOM 0 HZ PHE A 35 16.559 0.898 -1.327 1.00 0.43 H new ATOM 354 N LEU A 36 11.204 2.375 2.507 1.00 0.00 N ATOM 355 CA LEU A 36 11.137 3.845 2.433 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 5.731 3.854 1.00 0.00 O ATOM 358 CB LEU A 36 9.877 4.279 1.675 1.00 0.02 C ATOM 359 CG LEU A 36 10.062 4.529 0.174 1.00 0.86 C ATOM 360 CD1 LEU A 36 11.001 5.702 -0.056 1.00 1.51 C ATOM 361 CD2 LEU A 36 10.587 3.285 -0.519 1.00 1.55 C ATOM 0 H LEU A 36 10.369 1.907 2.155 1.00 0.00 H new ATOM 0 HA LEU A 36 12.041 4.144 1.903 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.113 3.512 1.806 1.00 0.02 H new ATOM 0 HB3 LEU A 36 9.495 5.191 2.133 1.00 0.02 H new ATOM 0 HG LEU A 36 9.090 4.772 -0.254 1.00 0.86 H new ATOM 0 HD11 LEU A 36 11.122 5.867 -1.127 1.00 1.51 H new ATOM 0 HD12 LEU A 36 10.584 6.598 0.404 1.00 1.51 H new ATOM 0 HD13 LEU A 36 11.972 5.484 0.390 1.00 1.51 H new ATOM 0 HD21 LEU A 36 10.710 3.486 -1.583 1.00 1.55 H new ATOM 0 HD22 LEU A 36 11.549 3.007 -0.088 1.00 1.55 H new ATOM 0 HD23 LEU A 36 9.879 2.467 -0.384 1.00 1.55 H new ATOM 373 N GLN A 37 10.800 3.851 4.840 1.00 0.00 N ATOM 374 CA GLN A 37 10.804 4.429 6.185 1.00 0.00 C ATOM 375 C GLN A 37 12.160 4.237 6.892 1.00 0.00 C ATOM 376 O GLN A 37 12.402 4.823 7.955 1.00 0.00 O ATOM 377 CB GLN A 37 9.692 3.816 7.043 1.00 0.04 C ATOM 378 CG GLN A 37 8.289 4.117 6.540 1.00 1.15 C ATOM 379 CD GLN A 37 7.210 3.544 7.441 1.00 1.62 C ATOM 380 OE1 GLN A 37 6.780 2.402 7.273 1.00 2.24 O ATOM 381 NE2 GLN A 37 6.764 4.333 8.403 1.00 2.28 N ATOM 0 H GLN A 37 10.489 2.881 4.798 1.00 0.00 H new ATOM 0 HA GLN A 37 10.628 5.498 6.069 1.00 0.00 H new ATOM 0 HB2 GLN A 37 9.830 2.735 7.081 1.00 0.04 H new ATOM 0 HB3 GLN A 37 9.789 4.186 8.064 1.00 0.04 H new ATOM 0 HG2 GLN A 37 8.158 5.196 6.464 1.00 1.15 H new ATOM 0 HG3 GLN A 37 8.172 3.710 5.536 1.00 1.15 H new ATOM 0 HE21 GLN A 37 7.146 5.273 8.510 1.00 2.28 H new ATOM 0 HE22 GLN A 37 6.038 4.002 9.039 1.00 2.28 H new ATOM 390 N ASN A 38 13.034 3.421 6.301 1.00 0.00 N ATOM 391 CA ASN A 38 14.366 3.137 6.871 1.00 0.00 C ATOM 392 C ASN A 38 15.243 4.375 6.895 1.00 0.00 C ATOM 393 O ASN A 38 15.329 5.095 5.902 1.00 0.00 O ATOM 394 CB ASN A 38 15.055 2.024 6.078 1.00 0.03 C ATOM 395 CG ASN A 38 16.450 1.715 6.589 1.00 0.88 C ATOM 396 OD1 ASN A 38 17.435 2.298 6.135 1.00 1.66 O ATOM 397 ND2 ASN A 38 16.543 0.802 7.542 1.00 1.27 N ATOM 0 H ASN A 38 12.848 2.939 5.422 1.00 0.00 H new ATOM 0 HA ASN A 38 14.220 2.811 7.901 1.00 0.00 H new ATOM 0 HB2 ASN A 38 14.447 1.120 6.126 1.00 0.03 H new ATOM 0 HB3 ASN A 38 15.113 2.314 5.029 1.00 0.03 H new ATOM 0 HD21 ASN A 38 17.455 0.558 7.928 1.00 1.27 H new ATOM 0 HD22 ASN A 38 15.702 0.342 7.891 1.00 1.27 H new ATOM 404 N SER A 39 15.892 4.619 8.029 1.00 0.00 N ATOM 405 CA SER A 39 16.761 5.791 8.203 1.00 0.00 C ATOM 406 C SER A 39 17.855 5.966 7.172 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 17.374 5.738 9.601 1.00 0.02 C ATOM 409 OG SER A 39 17.841 4.431 9.897 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 16.116 6.659 8.063 1.00 0.00 H new ATOM 0 HB2 SER A 39 18.199 6.448 9.669 1.00 0.02 H new ATOM 0 HB3 SER A 39 16.632 6.040 10.340 1.00 0.02 H new ATOM 0 HG SER A 39 18.231 4.419 10.796 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 19.645 4.926 5.884 1.00 0.00 C ATOM 417 C ARG A 40 19.071 5.181 4.491 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 20.460 3.628 5.905 1.00 0.04 C ATOM 420 CG ARG A 40 21.254 3.411 7.187 1.00 0.70 C ATOM 421 CD ARG A 40 20.361 2.994 8.341 1.00 1.41 C ATOM 422 NE ARG A 40 21.056 3.036 9.624 1.00 2.12 N ATOM 423 CZ ARG A 40 20.584 2.485 10.740 1.00 3.08 C ATOM 424 NH1 ARG A 40 19.462 1.778 10.711 1.00 3.56 N1+ ATOM 425 NH2 ARG A 40 21.242 2.628 11.880 1.00 3.96 N ATOM 0 H ARG A 40 18.414 3.966 7.289 1.00 0.00 H new ATOM 0 HA ARG A 40 20.317 5.744 6.143 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.784 2.785 5.762 1.00 0.04 H new ATOM 0 HB3 ARG A 40 21.149 3.631 5.060 1.00 0.04 H new ATOM 0 HG2 ARG A 40 22.012 2.646 7.020 1.00 0.70 H new ATOM 0 HG3 ARG A 40 21.780 4.329 7.448 1.00 0.70 H new ATOM 0 HD2 ARG A 40 19.492 3.650 8.380 1.00 1.41 H new ATOM 0 HD3 ARG A 40 19.991 1.984 8.164 1.00 1.41 H new ATOM 0 HE ARG A 40 21.955 3.515 9.668 1.00 2.12 H new ATOM 0 HH11 ARG A 40 18.959 1.656 9.832 1.00 3.56 H new ATOM 0 HH12 ARG A 40 19.102 1.357 11.568 1.00 3.56 H new ATOM 0 HH21 ARG A 40 22.111 3.161 11.904 1.00 3.96 H new ATOM 0 HH22 ARG A 40 20.879 2.205 12.735 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 17.310 4.667 2.888 1.00 0.00 C ATOM 441 C VAL A 41 16.862 6.105 2.635 1.00 0.00 C ATOM 442 O VAL A 41 17.040 6.626 1.534 1.00 0.00 O ATOM 443 CB VAL A 41 16.099 3.723 2.767 1.00 0.03 C ATOM 444 CG1 VAL A 41 15.325 3.972 1.478 1.00 0.06 C ATOM 445 CG2 VAL A 41 16.571 2.286 2.836 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 4.403 2.134 1.00 0.00 H new ATOM 0 HB VAL A 41 15.421 3.922 3.597 1.00 0.03 H new ATOM 0 HG11 VAL A 41 14.477 3.289 1.425 1.00 0.06 H new ATOM 0 HG12 VAL A 41 14.964 5.000 1.463 1.00 0.06 H new ATOM 0 HG13 VAL A 41 15.980 3.805 0.623 1.00 0.06 H new ATOM 0 HG21 VAL A 41 15.715 1.617 2.750 1.00 0.10 H new ATOM 0 HG22 VAL A 41 17.266 2.092 2.019 1.00 0.10 H new ATOM 0 HG23 VAL A 41 17.073 2.113 3.788 1.00 0.10 H new ATOM 455 N ARG A 42 16.288 6.740 3.655 1.00 0.00 N ATOM 456 CA ARG A 42 15.809 8.122 3.543 1.00 0.00 C ATOM 457 C ARG A 42 16.913 9.133 3.249 1.00 0.00 C ATOM 458 O ARG A 42 16.631 10.265 2.848 1.00 0.00 O ATOM 459 CB ARG A 42 15.033 8.515 4.799 1.00 0.05 C ATOM 460 CG ARG A 42 13.828 7.618 5.039 1.00 1.16 C ATOM 461 CD ARG A 42 12.899 8.170 6.106 1.00 1.46 C ATOM 462 NE ARG A 42 12.324 9.457 5.718 1.00 2.00 N ATOM 463 CZ ARG A 42 11.275 9.597 4.904 1.00 2.62 C ATOM 464 NH1 ARG A 42 10.725 8.533 4.327 1.00 2.86 N1+ ATOM 465 NH2 ARG A 42 10.790 10.806 4.647 1.00 3.47 N ATOM 0 H ARG A 42 16.142 6.320 4.573 1.00 0.00 H new ATOM 0 HA ARG A 42 15.145 8.149 2.679 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.696 8.467 5.663 1.00 0.05 H new ATOM 0 HB3 ARG A 42 14.701 9.549 4.709 1.00 0.05 H new ATOM 0 HG2 ARG A 42 13.276 7.499 4.107 1.00 1.16 H new ATOM 0 HG3 ARG A 42 14.170 6.627 5.336 1.00 1.16 H new ATOM 0 HD2 ARG A 42 12.097 7.456 6.293 1.00 1.46 H new ATOM 0 HD3 ARG A 42 13.448 8.285 7.041 1.00 1.46 H new ATOM 0 HE ARG A 42 12.752 10.303 6.094 1.00 2.00 H new ATOM 0 HH11 ARG A 42 11.104 7.603 4.505 1.00 2.86 H new ATOM 0 HH12 ARG A 42 9.924 8.647 3.706 1.00 2.86 H new ATOM 0 HH21 ARG A 42 11.219 11.628 5.071 1.00 3.47 H new ATOM 0 HH22 ARG A 42 9.989 10.912 4.025 1.00 3.47 H new ATOM 479 N GLN A 43 18.162 8.722 3.449 1.00 0.00 N ATOM 480 CA GLN A 43 19.303 9.597 3.204 1.00 0.00 C ATOM 481 C GLN A 43 19.652 9.679 1.719 1.00 0.00 C ATOM 482 O GLN A 43 20.325 10.618 1.280 1.00 0.00 O ATOM 483 CB GLN A 43 20.525 9.105 3.984 1.00 0.03 C ATOM 484 CG GLN A 43 20.332 9.079 5.494 1.00 1.21 C ATOM 485 CD GLN A 43 20.154 10.461 6.094 1.00 1.79 C ATOM 486 OE1 GLN A 43 21.130 11.122 6.453 1.00 2.41 O ATOM 487 NE2 GLN A 43 18.911 10.901 6.223 1.00 2.48 N ATOM 0 H GLN A 43 18.409 7.789 3.780 1.00 0.00 H new ATOM 0 HA GLN A 43 19.022 10.594 3.543 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.779 8.101 3.644 1.00 0.03 H new ATOM 0 HB3 GLN A 43 21.375 9.746 3.748 1.00 0.03 H new ATOM 0 HG2 GLN A 43 19.460 8.471 5.733 1.00 1.21 H new ATOM 0 HG3 GLN A 43 21.193 8.597 5.956 1.00 1.21 H new ATOM 0 HE21 GLN A 43 18.130 10.322 5.913 1.00 2.48 H new ATOM 0 HE22 GLN A 43 18.735 11.818 6.632 1.00 2.48 H new ATOM 496 N SER A 44 19.194 8.697 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 9.548 -1.272 1.00 0.00 C ATOM 499 O SER A 44 17.391 9.779 -0.843 1.00 0.00 O ATOM 500 CB SER A 44 19.434 7.232 -0.977 1.00 0.04 C ATOM 501 OG SER A 44 20.422 6.456 -0.319 1.00 0.95 O ATOM 0 H SER A 44 18.632 7.917 1.292 1.00 0.00 H new ATOM 0 HA SER A 44 20.470 9.070 -0.628 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.448 6.803 -0.801 1.00 0.04 H new ATOM 0 HB3 SER A 44 19.603 7.212 -2.054 1.00 0.04 H new ATOM 0 HG SER A 44 20.388 5.534 -0.649 1.00 0.95 H new ATOM 507 N PRO A 45 18.975 10.058 -2.440 1.00 0.00 N ATOM 508 CA PRO A 45 18.120 10.904 -3.261 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 -3.804 1.00 0.00 O ATOM 511 CB PRO A 45 18.970 11.189 -4.504 1.00 0.00 C ATOM 512 CG PRO A 45 20.378 10.931 -4.079 1.00 0.02 C ATOM 513 CD PRO A 45 20.307 9.860 -3.029 1.00 0.01 C ATOM 0 HA PRO A 45 17.806 11.813 -2.747 1.00 0.00 H new ATOM 0 HB2 PRO A 45 18.684 10.543 -5.334 1.00 0.00 H new ATOM 0 HB3 PRO A 45 18.842 12.217 -4.842 1.00 0.00 H new ATOM 0 HG2 PRO A 45 20.987 10.609 -4.924 1.00 0.02 H new ATOM 0 HG3 PRO A 45 20.837 11.836 -3.682 1.00 0.02 H new ATOM 0 HD2 PRO A 45 20.413 8.865 -3.461 1.00 0.01 H new ATOM 0 HD3 PRO A 45 21.097 9.971 -2.286 1.00 0.01 H new ATOM 521 N LEU A 46 15.751 10.912 -3.786 1.00 0.00 N ATOM 522 CA LEU A 46 14.464 10.346 -4.152 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 13.458 11.464 -4.442 1.00 0.03 C ATOM 526 CG LEU A 46 12.031 10.994 -4.741 1.00 1.24 C ATOM 527 CD1 LEU A 46 11.418 10.336 -3.514 1.00 2.00 C ATOM 528 CD2 LEU A 46 11.174 12.160 -5.208 1.00 1.95 C ATOM 0 H LEU A 46 15.741 11.923 -3.651 1.00 0.00 H new ATOM 0 HA LEU A 46 14.127 9.752 -3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 46 13.430 12.137 -3.585 1.00 0.03 H new ATOM 0 HB3 LEU A 46 13.818 12.044 -5.292 1.00 0.03 H new ATOM 0 HG LEU A 46 12.071 10.255 -5.541 1.00 1.24 H new ATOM 0 HD11 LEU A 46 10.404 10.008 -3.745 1.00 2.00 H new ATOM 0 HD12 LEU A 46 12.020 9.475 -3.224 1.00 2.00 H new ATOM 0 HD13 LEU A 46 11.390 11.052 -2.693 1.00 2.00 H new ATOM 0 HD21 LEU A 46 10.163 11.808 -5.416 1.00 1.95 H new ATOM 0 HD22 LEU A 46 11.140 12.922 -4.429 1.00 1.95 H new ATOM 0 HD23 LEU A 46 11.603 12.587 -6.114 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 9.084 -7.684 1.00 0.00 C ATOM 542 C ALA A 47 15.965 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 16.116 9.860 -8.716 1.00 0.01 C ATOM 0 H ALA A 47 15.571 10.816 -6.516 1.00 0.00 H new ATOM 0 HA ALA A 47 14.313 8.891 -8.064 1.00 0.00 H new ATOM 0 HB1 ALA A 47 16.220 9.261 -9.621 1.00 0.01 H new ATOM 0 HB2 ALA A 47 15.599 10.790 -8.953 1.00 0.01 H new ATOM 0 HB3 ALA A 47 17.104 10.087 -8.315 1.00 0.01 H new ATOM 550 N THR A 48 16.916 7.731 -6.493 1.00 0.00 N ATOM 551 CA THR A 48 17.672 6.528 -6.092 1.00 0.00 C ATOM 552 C THR A 48 16.740 5.527 -5.403 1.00 0.00 C ATOM 553 O THR A 48 16.797 4.331 -5.685 1.00 0.00 O ATOM 554 CB THR A 48 18.818 6.899 -5.136 1.00 0.02 C ATOM 555 OG1 THR A 48 19.484 8.074 -5.616 1.00 0.11 O ATOM 556 CG2 THR A 48 19.816 5.756 -5.015 1.00 0.13 C ATOM 0 H THR A 48 17.191 8.570 -5.982 1.00 0.00 H new ATOM 0 HA THR A 48 18.093 6.076 -6.990 1.00 0.00 H new ATOM 0 HB THR A 48 18.396 7.093 -4.150 1.00 0.02 H new ATOM 0 HG1 THR A 48 20.451 7.978 -5.487 1.00 0.11 H new ATOM 0 HG21 THR A 48 20.617 6.043 -4.334 1.00 0.13 H new ATOM 0 HG22 THR A 48 19.310 4.871 -4.629 1.00 0.13 H new ATOM 0 HG23 THR A 48 20.236 5.535 -5.996 1.00 0.13 H new ATOM 564 N ARG A 49 15.884 6.029 -4.506 1.00 0.00 N ATOM 565 CA ARG A 49 14.919 5.195 -3.776 1.00 0.00 C ATOM 566 C ARG A 49 13.904 4.580 -4.773 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 14.147 6.021 -2.743 1.00 0.04 C ATOM 569 CG ARG A 49 15.002 6.970 -1.922 1.00 0.59 C ATOM 570 CD ARG A 49 14.139 7.761 -0.956 1.00 0.63 C ATOM 571 NE ARG A 49 14.816 8.947 -0.438 1.00 1.10 N ATOM 572 CZ ARG A 49 14.194 9.930 0.209 1.00 1.25 C ATOM 573 NH1 ARG A 49 12.887 9.852 0.436 1.00 1.08 N1+ ATOM 574 NH2 ARG A 49 14.878 10.983 0.627 1.00 2.30 N ATOM 0 H ARG A 49 15.839 7.019 -4.266 1.00 0.00 H new ATOM 0 HA ARG A 49 15.474 4.410 -3.262 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.380 6.599 -3.259 1.00 0.04 H new ATOM 0 HB3 ARG A 49 13.631 5.340 -2.066 1.00 0.04 H new ATOM 0 HG2 ARG A 49 15.754 6.406 -1.370 1.00 0.59 H new ATOM 0 HG3 ARG A 49 15.537 7.652 -2.583 1.00 0.59 H new ATOM 0 HD2 ARG A 49 13.220 8.063 -1.459 1.00 0.63 H new ATOM 0 HD3 ARG A 49 13.851 7.119 -0.123 1.00 0.63 H new ATOM 0 HE ARG A 49 15.823 9.027 -0.580 1.00 1.10 H new ATOM 0 HH11 ARG A 49 12.361 9.039 0.115 1.00 1.08 H new ATOM 0 HH12 ARG A 49 12.410 10.605 0.932 1.00 1.08 H new ATOM 0 HH21 ARG A 49 15.881 11.041 0.453 1.00 2.30 H new ATOM 0 HH22 ARG A 49 14.402 11.736 1.123 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 12.425 4.897 -6.678 1.00 0.00 C ATOM 590 C ARG A 50 13.081 3.841 -7.584 1.00 0.00 C ATOM 591 O ARG A 50 12.505 2.779 -7.825 1.00 0.00 O ATOM 592 CB ARG A 50 11.912 6.058 -7.531 1.00 0.06 C ATOM 593 CG ARG A 50 10.874 5.653 -8.564 1.00 1.20 C ATOM 594 CD ARG A 50 10.641 6.765 -9.568 1.00 1.36 C ATOM 595 NE ARG A 50 11.841 7.040 -10.359 1.00 1.99 N ATOM 596 CZ ARG A 50 12.354 8.256 -10.545 1.00 2.57 C ATOM 597 NH1 ARG A 50 11.808 9.314 -9.958 1.00 2.76 N1+ ATOM 598 NH2 ARG A 50 13.430 8.414 -11.303 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 11.590 4.438 -6.150 1.00 0.00 H new ATOM 0 HB2 ARG A 50 11.481 6.815 -6.875 1.00 0.06 H new ATOM 0 HB3 ARG A 50 12.756 6.521 -8.041 1.00 0.06 H new ATOM 0 HG2 ARG A 50 11.205 4.753 -9.083 1.00 1.20 H new ATOM 0 HG3 ARG A 50 9.937 5.407 -8.065 1.00 1.20 H new ATOM 0 HD2 ARG A 50 9.822 6.490 -10.233 1.00 1.36 H new ATOM 0 HD3 ARG A 50 10.335 7.670 -9.044 1.00 1.36 H new ATOM 0 HE ARG A 50 12.316 6.250 -10.796 1.00 1.99 H new ATOM 0 HH11 ARG A 50 10.990 9.200 -9.360 1.00 2.76 H new ATOM 0 HH12 ARG A 50 12.207 10.241 -10.105 1.00 2.76 H new ATOM 0 HH21 ARG A 50 13.866 7.605 -11.745 1.00 3.51 H new ATOM 0 HH22 ARG A 50 13.822 9.345 -11.445 1.00 3.51 H new ATOM 612 N ALA A 51 14.283 4.148 -8.079 1.00 0.00 N ATOM 613 CA ALA A 51 15.021 3.234 -8.958 1.00 0.00 C ATOM 614 C ALA A 51 15.344 1.922 -8.254 1.00 0.00 C ATOM 615 O ALA A 51 15.298 0.855 -8.873 1.00 0.00 O ATOM 616 CB ALA A 51 16.299 3.893 -9.448 1.00 0.01 C ATOM 0 H ALA A 51 14.768 5.025 -7.886 1.00 0.00 H new ATOM 0 HA ALA A 51 14.384 3.008 -9.813 1.00 0.00 H new ATOM 0 HB1 ALA A 51 16.837 3.204 -10.099 1.00 0.01 H new ATOM 0 HB2 ALA A 51 16.052 4.798 -10.002 1.00 0.01 H new ATOM 0 HB3 ALA A 51 16.926 4.150 -8.594 1.00 0.01 H new ATOM 622 N PHE A 52 15.672 1.999 -6.956 1.00 0.00 N ATOM 623 CA PHE A 52 15.992 0.787 -6.197 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 -1.312 -6.465 1.00 0.00 O ATOM 626 CB PHE A 52 16.521 1.030 -4.793 1.00 0.05 C ATOM 627 CG PHE A 52 17.719 0.157 -4.540 1.00 0.37 C ATOM 628 CD1 PHE A 52 17.556 -1.102 -3.982 1.00 0.62 C ATOM 629 CD2 PHE A 52 19.007 0.603 -4.812 1.00 0.60 C ATOM 630 CE1 PHE A 52 18.648 -1.903 -3.711 1.00 0.89 C ATOM 631 CE2 PHE A 52 20.100 -0.195 -4.536 1.00 0.89 C ATOM 632 CZ PHE A 52 19.947 -1.462 -4.161 1.00 0.99 C ATOM 0 H PHE A 52 15.722 2.867 -6.422 1.00 0.00 H new ATOM 0 HA PHE A 52 16.828 0.294 -6.693 1.00 0.00 H new ATOM 0 HB2 PHE A 52 16.793 2.079 -4.674 1.00 0.05 H new ATOM 0 HB3 PHE A 52 15.743 0.817 -4.060 1.00 0.05 H new ATOM 0 HD1 PHE A 52 16.563 -1.461 -3.756 1.00 0.62 H new ATOM 0 HD2 PHE A 52 19.154 1.582 -5.243 1.00 0.60 H new ATOM 0 HE1 PHE A 52 18.533 -2.835 -3.177 1.00 0.89 H new ATOM 0 HE2 PHE A 52 21.095 0.216 -4.626 1.00 0.89 H new ATOM 0 HZ PHE A 52 20.780 -2.149 -4.193 1.00 0.99 H new ATOM 642 N LEU A 53 13.586 0.472 -5.914 1.00 0.00 N ATOM 643 CA LEU A 53 12.321 -0.273 -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 -1.964 -7.394 1.00 0.00 O ATOM 646 CB LEU A 53 11.171 0.626 -5.436 1.00 0.02 C ATOM 647 CG LEU A 53 11.229 1.079 -3.979 1.00 0.55 C ATOM 648 CD1 LEU A 53 10.070 2.013 -3.678 1.00 1.25 C ATOM 649 CD2 LEU A 53 11.198 -0.123 -3.047 1.00 1.14 C ATOM 0 H LEU A 53 13.491 1.463 -5.691 1.00 0.00 H new ATOM 0 HA LEU A 53 12.440 -1.097 -5.190 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.149 1.511 -6.072 1.00 0.02 H new ATOM 0 HB3 LEU A 53 10.233 0.095 -5.596 1.00 0.02 H new ATOM 0 HG LEU A 53 12.164 1.616 -3.816 1.00 0.55 H new ATOM 0 HD11 LEU A 53 10.120 2.331 -2.637 1.00 1.25 H new ATOM 0 HD12 LEU A 53 10.129 2.887 -4.327 1.00 1.25 H new ATOM 0 HD13 LEU A 53 9.128 1.493 -3.854 1.00 1.25 H new ATOM 0 HD21 LEU A 53 11.240 0.218 -2.012 1.00 1.14 H new ATOM 0 HD22 LEU A 53 10.277 -0.684 -3.207 1.00 1.14 H new ATOM 0 HD23 LEU A 53 12.054 -0.765 -3.253 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 12.044 -0.556 -9.707 1.00 0.00 C ATOM 663 C LYS A 54 12.908 -1.804 -10.005 1.00 0.00 C ATOM 664 O LYS A 54 12.414 -2.767 -10.591 1.00 0.00 O ATOM 665 CB LYS A 54 12.350 0.579 -10.688 1.00 0.04 C ATOM 666 CG LYS A 54 11.542 0.525 -11.972 1.00 1.04 C ATOM 667 CD LYS A 54 11.710 1.807 -12.773 1.00 1.51 C ATOM 668 CE LYS A 54 10.828 1.826 -14.012 1.00 1.91 C ATOM 669 NZ LYS A 54 9.378 1.813 -13.678 1.00 2.46 N1+ ATOM 0 H LYS A 54 12.734 0.823 -8.285 1.00 0.00 H new ATOM 0 HA LYS A 54 10.996 -0.834 -9.818 1.00 0.00 H new ATOM 0 HB2 LYS A 54 12.163 1.532 -10.194 1.00 0.04 H new ATOM 0 HB3 LYS A 54 13.411 0.553 -10.938 1.00 0.04 H new ATOM 0 HG2 LYS A 54 11.861 -0.328 -12.572 1.00 1.04 H new ATOM 0 HG3 LYS A 54 10.488 0.373 -11.737 1.00 1.04 H new ATOM 0 HD2 LYS A 54 11.468 2.662 -12.143 1.00 1.51 H new ATOM 0 HD3 LYS A 54 12.753 1.915 -13.069 1.00 1.51 H new ATOM 0 HE2 LYS A 54 11.054 2.714 -14.602 1.00 1.91 H new ATOM 0 HE3 LYS A 54 11.062 0.962 -14.634 1.00 1.91 H new ATOM 0 HZ1 LYS A 54 8.821 1.946 -14.546 1.00 2.46 H new ATOM 0 HZ2 LYS A 54 9.130 0.901 -13.244 1.00 2.46 H new ATOM 0 HZ3 LYS A 54 9.169 2.583 -13.011 1.00 2.46 H new ATOM 683 N LYS A 55 14.182 -1.790 -9.603 1.00 0.00 N ATOM 684 CA LYS A 55 15.079 -2.937 -9.846 1.00 0.00 C ATOM 685 C LYS A 55 14.635 -4.161 -9.049 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 16.530 -2.586 -9.492 1.00 0.04 C ATOM 688 CG LYS A 55 17.374 -2.061 -10.657 1.00 1.16 C ATOM 689 CD LYS A 55 17.073 -0.609 -11.013 1.00 1.85 C ATOM 690 CE LYS A 55 15.831 -0.461 -11.880 1.00 2.58 C ATOM 691 NZ LYS A 55 15.969 -1.153 -13.189 1.00 3.20 N1+ ATOM 0 H LYS A 55 14.618 -1.009 -9.113 1.00 0.00 H new ATOM 0 HA LYS A 55 15.024 -3.173 -10.909 1.00 0.00 H new ATOM 0 HB2 LYS A 55 16.523 -1.836 -8.701 1.00 0.04 H new ATOM 0 HB3 LYS A 55 17.013 -3.474 -9.085 1.00 0.04 H new ATOM 0 HG2 LYS A 55 18.430 -2.154 -10.403 1.00 1.16 H new ATOM 0 HG3 LYS A 55 17.201 -2.686 -11.533 1.00 1.16 H new ATOM 0 HD2 LYS A 55 16.941 -0.034 -10.096 1.00 1.85 H new ATOM 0 HD3 LYS A 55 17.929 -0.183 -11.536 1.00 1.85 H new ATOM 0 HE2 LYS A 55 14.969 -0.864 -11.348 1.00 2.58 H new ATOM 0 HE3 LYS A 55 15.634 0.597 -12.050 1.00 2.58 H new ATOM 0 HZ1 LYS A 55 15.304 -0.739 -13.873 1.00 3.20 H new ATOM 0 HZ2 LYS A 55 16.941 -1.040 -13.540 1.00 3.20 H new ATOM 0 HZ3 LYS A 55 15.759 -2.165 -13.071 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 -7.145 1.00 0.00 C ATOM 707 C LYS A 56 12.035 -5.573 -7.798 1.00 0.00 C ATOM 708 O LYS A 56 11.497 -6.573 -7.307 1.00 0.00 O ATOM 709 CB LYS A 56 12.933 -4.401 -5.774 1.00 0.05 C ATOM 710 CG LYS A 56 14.111 -4.132 -4.857 1.00 0.97 C ATOM 711 CD LYS A 56 13.698 -3.296 -3.647 1.00 1.62 C ATOM 712 CE LYS A 56 12.428 -3.824 -2.988 1.00 2.03 C ATOM 713 NZ LYS A 56 12.601 -5.182 -2.407 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 14.068 -5.743 -7.021 1.00 0.00 H new ATOM 0 HB2 LYS A 56 12.384 -3.471 -5.920 1.00 0.05 H new ATOM 0 HB3 LYS A 56 12.255 -5.096 -5.278 1.00 0.05 H new ATOM 0 HG2 LYS A 56 14.534 -5.078 -4.520 1.00 0.97 H new ATOM 0 HG3 LYS A 56 14.893 -3.612 -5.410 1.00 0.97 H new ATOM 0 HD2 LYS A 56 14.508 -3.290 -2.918 1.00 1.62 H new ATOM 0 HD3 LYS A 56 13.542 -2.263 -3.958 1.00 1.62 H new ATOM 0 HE2 LYS A 56 12.118 -3.135 -2.202 1.00 2.03 H new ATOM 0 HE3 LYS A 56 11.625 -3.849 -3.725 1.00 2.03 H new ATOM 0 HZ1 LYS A 56 11.708 -5.490 -1.973 1.00 2.62 H new ATOM 0 HZ2 LYS A 56 12.869 -5.849 -3.158 1.00 2.62 H new ATOM 0 HZ3 LYS A 56 13.347 -5.157 -1.683 1.00 2.62 H new ATOM 727 N GLY A 57 11.571 -4.954 -8.883 1.00 0.00 N ATOM 728 CA GLY A 57 10.386 -5.443 -9.572 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 -9.862 1.00 0.00 O ATOM 0 H GLY A 57 11.994 -4.123 -9.297 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.595 -5.435 -10.642 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.239 -6.484 -9.284 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 -8.376 1.00 0.00 C ATOM 736 C LEU A 58 7.637 -1.920 -9.578 1.00 0.00 C ATOM 737 O LEU A 58 8.592 -1.471 -10.213 1.00 0.00 O ATOM 738 CB LEU A 58 7.908 -2.073 -7.068 1.00 0.02 C ATOM 739 CG LEU A 58 7.778 -2.891 -5.778 1.00 0.31 C ATOM 740 CD1 LEU A 58 9.046 -3.682 -5.494 1.00 1.28 C ATOM 741 CD2 LEU A 58 7.440 -1.980 -4.610 1.00 1.24 C ATOM 0 H LEU A 58 9.919 -3.226 -8.153 1.00 0.00 H new ATOM 0 HA LEU A 58 7.030 -3.578 -8.288 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.850 -1.526 -7.036 1.00 0.02 H new ATOM 0 HB3 LEU A 58 7.110 -1.331 -7.087 1.00 0.02 H new ATOM 0 HG LEU A 58 6.966 -3.606 -5.911 1.00 0.31 H new ATOM 0 HD11 LEU A 58 8.921 -4.251 -4.573 1.00 1.28 H new ATOM 0 HD12 LEU A 58 9.241 -4.366 -6.320 1.00 1.28 H new ATOM 0 HD13 LEU A 58 9.886 -2.996 -5.386 1.00 1.28 H new ATOM 0 HD21 LEU A 58 7.350 -2.573 -3.700 1.00 1.24 H new ATOM 0 HD22 LEU A 58 8.231 -1.240 -4.485 1.00 1.24 H new ATOM 0 HD23 LEU A 58 6.496 -1.472 -4.806 1.00 1.24 H new ATOM 753 N THR A 59 6.382 -1.624 -9.881 1.00 0.00 N ATOM 754 CA THR A 59 6.071 -0.729 -10.983 1.00 0.00 C ATOM 755 C THR A 59 5.927 0.682 -10.359 1.00 0.00 C ATOM 756 O THR A 59 5.822 0.816 -9.135 1.00 0.00 O ATOM 757 CB THR A 59 4.765 -1.126 -11.700 1.00 0.03 C ATOM 758 OG1 THR A 59 3.699 -1.246 -10.748 1.00 1.09 O ATOM 759 CG2 THR A 59 4.933 -2.439 -12.448 1.00 1.12 C ATOM 0 H THR A 59 5.569 -1.987 -9.383 1.00 0.00 H new ATOM 0 HA THR A 59 6.857 -0.769 -11.737 1.00 0.00 H new ATOM 0 HB THR A 59 4.522 -0.345 -12.421 1.00 0.03 H new ATOM 0 HG1 THR A 59 3.817 -2.067 -10.226 1.00 1.09 H new ATOM 0 HG21 THR A 59 3.998 -2.697 -12.945 1.00 1.12 H new ATOM 0 HG22 THR A 59 5.723 -2.335 -13.192 1.00 1.12 H new ATOM 0 HG23 THR A 59 5.199 -3.227 -11.744 1.00 1.12 H new ATOM 767 N ASP A 60 5.919 1.721 -11.191 1.00 0.00 N ATOM 768 CA ASP A 60 5.777 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 5.829 4.099 -11.848 1.00 0.03 C ATOM 772 CG ASP A 60 7.018 3.876 -12.761 1.00 1.35 C ATOM 773 OD1 ASP A 60 8.170 3.924 -12.284 1.00 1.89 O ATOM 774 OD2 ASP A 60 6.804 3.636 -13.968 1.00 2.18 O1- ATOM 0 H ASP A 60 6.008 1.644 -12.204 1.00 0.00 H new ATOM 0 HA ASP A 60 6.608 3.302 -10.019 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.910 4.026 -12.430 1.00 0.03 H new ATOM 0 HB3 ASP A 60 5.871 5.110 -11.444 1.00 0.03 H new ATOM 779 N GLU A 61 3.410 2.549 -10.372 1.00 0.00 N ATOM 780 CA GLU A 61 2.089 2.586 -9.735 1.00 0.00 C ATOM 781 C GLU A 61 2.209 2.075 -8.284 1.00 0.00 C ATOM 782 O GLU A 61 1.665 2.670 -7.349 1.00 0.00 O ATOM 783 CB GLU A 61 1.110 1.707 -10.520 1.00 0.03 C ATOM 784 CG GLU A 61 -0.313 1.744 -9.988 1.00 1.28 C ATOM 785 CD GLU A 61 -0.974 3.089 -10.186 1.00 1.80 C ATOM 786 OE1 GLU A 61 -0.850 3.960 -9.302 1.00 2.34 O ATOM 787 OE2 GLU A 61 -1.627 3.282 -11.231 1.00 2.33 O1- ATOM 0 H GLU A 61 3.456 1.943 -11.191 1.00 0.00 H new ATOM 0 HA GLU A 61 1.716 3.610 -9.728 1.00 0.00 H new ATOM 0 HB2 GLU A 61 1.106 2.026 -11.562 1.00 0.03 H new ATOM 0 HB3 GLU A 61 1.467 0.677 -10.503 1.00 0.03 H new ATOM 0 HG2 GLU A 61 -0.904 0.976 -10.488 1.00 1.28 H new ATOM 0 HG3 GLU A 61 -0.306 1.500 -8.926 1.00 1.28 H new ATOM 794 N GLU A 62 2.931 0.970 -8.116 1.00 0.00 N ATOM 795 CA GLU A 62 3.146 0.351 -6.797 1.00 0.00 C ATOM 796 C GLU A 62 4.058 1.211 -5.912 1.00 0.00 C ATOM 797 O GLU A 62 3.850 1.313 -4.703 1.00 0.00 O ATOM 798 CB GLU A 62 3.774 -1.035 -6.960 1.00 0.04 C ATOM 799 CG GLU A 62 2.903 -2.018 -7.719 1.00 0.47 C ATOM 800 CD GLU A 62 3.645 -3.286 -8.083 1.00 1.11 C ATOM 801 OE1 GLU A 62 4.345 -3.301 -9.115 1.00 1.99 O1- ATOM 802 OE2 GLU A 62 3.526 -4.276 -7.332 1.00 1.65 O ATOM 0 H GLU A 62 3.385 0.475 -8.883 1.00 0.00 H new ATOM 0 HA GLU A 62 2.172 0.266 -6.315 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.727 -0.933 -7.479 1.00 0.04 H new ATOM 0 HB3 GLU A 62 3.991 -1.443 -5.973 1.00 0.04 H new ATOM 0 HG2 GLU A 62 2.033 -2.271 -7.113 1.00 0.47 H new ATOM 0 HG3 GLU A 62 2.532 -1.544 -8.628 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 6.010 2.686 -5.805 1.00 0.00 C ATOM 811 C ILE A 63 5.259 3.933 -5.294 1.00 0.00 C ATOM 812 O ILE A 63 5.462 4.354 -4.158 1.00 0.00 O ATOM 813 CB ILE A 63 7.186 3.121 -6.712 1.00 0.02 C ATOM 814 CG1 ILE A 63 7.984 1.897 -7.172 1.00 0.04 C ATOM 815 CG2 ILE A 63 8.092 4.109 -5.985 1.00 0.06 C ATOM 816 CD1 ILE A 63 9.068 2.218 -8.180 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 2.123 -4.969 1.00 0.00 H new ATOM 0 HB ILE A 63 6.777 3.619 -7.591 1.00 0.02 H new ATOM 0 HG12 ILE A 63 8.439 1.423 -6.302 1.00 0.04 H new ATOM 0 HG13 ILE A 63 7.298 1.171 -7.609 1.00 0.04 H new ATOM 0 HG21 ILE A 63 8.912 4.401 -6.641 1.00 0.06 H new ATOM 0 HG22 ILE A 63 7.517 4.992 -5.706 1.00 0.06 H new ATOM 0 HG23 ILE A 63 8.495 3.640 -5.087 1.00 0.06 H new ATOM 0 HD11 ILE A 63 9.589 1.302 -8.458 1.00 0.07 H new ATOM 0 HD12 ILE A 63 8.619 2.664 -9.068 1.00 0.07 H new ATOM 0 HD13 ILE A 63 9.777 2.920 -7.741 1.00 0.07 H new ATOM 828 N ASP A 64 4.399 4.507 -6.142 1.00 0.00 N ATOM 829 CA ASP A 64 3.611 5.693 -5.777 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 2.707 6.091 -3.587 1.00 0.00 O ATOM 832 CB ASP A 64 2.722 6.123 -6.944 1.00 0.02 C ATOM 833 CG ASP A 64 1.993 7.418 -6.670 1.00 0.76 C ATOM 834 OD1 ASP A 64 2.642 8.484 -6.690 1.00 1.09 O1- ATOM 835 OD2 ASP A 64 0.771 7.379 -6.447 1.00 1.32 O ATOM 0 H ASP A 64 4.229 4.169 -7.089 1.00 0.00 H new ATOM 0 HA ASP A 64 4.265 6.534 -5.545 1.00 0.00 H new ATOM 0 HB2 ASP A 64 3.333 6.236 -7.839 1.00 0.02 H new ATOM 0 HB3 ASP A 64 1.995 5.338 -7.151 1.00 0.02 H new ATOM 840 N MET A 65 2.125 4.149 -4.579 1.00 0.00 N ATOM 841 CA MET A 65 1.289 3.665 -3.459 1.00 0.00 C ATOM 842 C MET A 65 2.144 3.502 -2.178 1.00 0.00 C ATOM 843 O MET A 65 1.687 3.819 -1.075 1.00 0.00 O ATOM 844 CB MET A 65 0.592 2.350 -3.810 1.00 0.07 C ATOM 845 CG MET A 65 -0.518 2.517 -4.833 1.00 1.15 C ATOM 846 SD MET A 65 -1.487 1.015 -5.060 1.00 1.82 S ATOM 847 CE MET A 65 -2.665 1.563 -6.291 1.00 2.28 C ATOM 0 H MET A 65 2.167 3.509 -5.372 1.00 0.00 H new ATOM 0 HA MET A 65 0.516 4.411 -3.272 1.00 0.00 H new ATOM 0 HB2 MET A 65 1.330 1.646 -4.195 1.00 0.07 H new ATOM 0 HB3 MET A 65 0.178 1.912 -2.902 1.00 0.07 H new ATOM 0 HG2 MET A 65 -1.178 3.326 -4.518 1.00 1.15 H new ATOM 0 HG3 MET A 65 -0.084 2.813 -5.788 1.00 1.15 H new ATOM 0 HE1 MET A 65 -3.339 0.743 -6.540 1.00 2.28 H new ATOM 0 HE2 MET A 65 -3.241 2.400 -5.896 1.00 2.28 H new ATOM 0 HE3 MET A 65 -2.133 1.880 -7.188 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 4.288 2.827 -1.191 1.00 0.00 C ATOM 859 C ALA A 66 4.582 4.219 -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 5.575 2.144 -1.633 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 3.823 2.184 -0.444 1.00 0.00 H new ATOM 0 HB1 ALA A 66 6.234 2.018 -0.774 1.00 0.00 H new ATOM 0 HB2 ALA A 66 5.342 1.167 -2.057 1.00 0.00 H new ATOM 0 HB3 ALA A 66 6.072 2.757 -2.385 1.00 0.00 H new ATOM 867 N PHE A 67 4.921 5.202 -1.419 1.00 0.00 N ATOM 868 CA PHE A 67 5.207 6.546 -0.921 1.00 0.00 C ATOM 869 C PHE A 67 3.953 7.122 -0.241 1.00 0.00 C ATOM 870 O PHE A 67 4.050 7.755 0.808 1.00 0.00 O ATOM 871 CB PHE A 67 5.675 7.468 -2.051 1.00 0.02 C ATOM 872 CG PHE A 67 6.277 8.754 -1.556 1.00 0.69 C ATOM 873 CD1 PHE A 67 7.630 8.828 -1.260 1.00 0.79 C ATOM 874 CD2 PHE A 67 5.495 9.886 -1.382 1.00 1.48 C ATOM 875 CE1 PHE A 67 8.189 10.004 -0.798 1.00 1.35 C ATOM 876 CE2 PHE A 67 6.050 11.065 -0.922 1.00 2.10 C ATOM 877 CZ PHE A 67 7.399 11.124 -0.629 1.00 1.97 C ATOM 0 H PHE A 67 5.002 5.093 -2.430 1.00 0.00 H new ATOM 0 HA PHE A 67 6.015 6.481 -0.192 1.00 0.00 H new ATOM 0 HB2 PHE A 67 6.410 6.941 -2.660 1.00 0.02 H new ATOM 0 HB3 PHE A 67 4.829 7.696 -2.699 1.00 0.02 H new ATOM 0 HD1 PHE A 67 8.254 7.956 -1.392 1.00 0.79 H new ATOM 0 HD2 PHE A 67 4.440 9.846 -1.609 1.00 1.48 H new ATOM 0 HE1 PHE A 67 9.244 10.047 -0.569 1.00 1.35 H new ATOM 0 HE2 PHE A 67 5.430 11.940 -0.792 1.00 2.10 H new ATOM 0 HZ PHE A 67 7.835 12.044 -0.269 1.00 1.97 H new ATOM 887 N GLN A 68 2.788 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 1.275 6.880 1.128 1.00 0.00 C ATOM 890 O GLN A 68 0.768 7.616 1.983 1.00 0.00 O ATOM 891 CB GLN A 68 0.347 6.986 -1.155 1.00 0.03 C ATOM 892 CG GLN A 68 0.247 7.709 -2.483 1.00 1.08 C ATOM 893 CD GLN A 68 -1.051 7.396 -3.200 1.00 1.66 C ATOM 894 OE1 GLN A 68 -2.074 7.127 -2.568 1.00 2.38 O ATOM 895 NE2 GLN A 68 -1.024 7.414 -4.518 1.00 2.32 N ATOM 0 H GLN A 68 2.686 6.371 -1.712 1.00 0.00 H new ATOM 0 HA GLN A 68 1.647 8.477 -0.260 1.00 0.00 H new ATOM 0 HB2 GLN A 68 0.404 5.914 -1.345 1.00 0.03 H new ATOM 0 HB3 GLN A 68 -0.570 7.162 -0.593 1.00 0.03 H new ATOM 0 HG2 GLN A 68 0.320 8.784 -2.318 1.00 1.08 H new ATOM 0 HG3 GLN A 68 1.089 7.425 -3.115 1.00 1.08 H new ATOM 0 HE21 GLN A 68 -0.158 7.641 -5.007 1.00 2.32 H new ATOM 0 HE22 GLN A 68 -1.869 7.201 -5.048 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 5.012 2.682 1.00 0.00 C ATOM 906 C GLN A 69 2.559 5.100 3.661 1.00 0.00 C ATOM 907 O GLN A 69 2.437 4.635 4.798 1.00 0.00 O ATOM 908 CB GLN A 69 1.023 3.543 2.506 1.00 0.03 C ATOM 909 CG GLN A 69 -0.439 3.332 2.154 1.00 1.01 C ATOM 910 CD GLN A 69 -1.363 3.790 3.265 1.00 1.49 C ATOM 911 OE1 GLN A 69 -1.684 3.026 4.176 1.00 2.11 O ATOM 912 NE2 GLN A 69 -1.800 5.036 3.198 1.00 2.22 N ATOM 0 H GLN A 69 2.052 5.004 0.680 1.00 0.00 H new ATOM 0 HA GLN A 69 0.609 5.605 3.128 1.00 0.00 H new ATOM 0 HB2 GLN A 69 1.643 3.106 1.723 1.00 0.03 H new ATOM 0 HB3 GLN A 69 1.247 3.005 3.427 1.00 0.03 H new ATOM 0 HG2 GLN A 69 -0.674 3.877 1.240 1.00 1.01 H new ATOM 0 HG3 GLN A 69 -0.614 2.276 1.950 1.00 1.01 H new ATOM 0 HE21 GLN A 69 -1.510 5.637 2.427 1.00 2.22 H new ATOM 0 HE22 GLN A 69 -2.427 5.396 3.918 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 4.878 5.843 4.043 1.00 0.00 C ATOM 923 C SER A 70 4.819 6.856 5.154 1.00 0.00 C ATOM 924 O SER A 70 5.677 6.870 6.047 1.00 0.00 O ATOM 925 CB SER A 70 6.057 6.170 3.117 1.00 0.02 C ATOM 926 OG SER A 70 7.266 6.321 3.843 1.00 1.27 O ATOM 0 H SER A 70 3.754 6.090 2.289 1.00 0.00 H new ATOM 0 HA SER A 70 4.994 4.888 4.556 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.172 5.376 2.379 1.00 0.02 H new ATOM 0 HB3 SER A 70 5.845 7.087 2.568 1.00 0.02 H new ATOM 0 HG SER A 70 7.062 6.483 4.788 1.00 1.27 H new ATOM 932 N GLY A 71 3.816 7.712 5.077 1.00 0.04 N ATOM 933 CA GLY A 71 3.560 8.688 6.105 1.00 0.08 C ATOM 934 C GLY A 71 2.075 8.896 6.271 1.00 0.99 C ATOM 935 O GLY A 71 1.284 8.033 5.883 1.00 1.78 O ATOM 0 H GLY A 71 3.159 7.745 4.297 1.00 0.04 H new ATOM 0 HA2 GLY A 71 3.995 8.356 7.048 1.00 0.08 H new ATOM 0 HA3 GLY A 71 4.040 9.632 5.847 1.00 0.08 H new