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 -5:sc= 1.12 USER MOD Single : A 34 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0458) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 ASN : amide:sc= -0.0233 K(o=-0.023,f=-8.3!) USER MOD Single : A 39 SER OG : rot 180:sc= 0.0204 USER MOD Single : A 43 GLN : amide:sc= -4.2! C(o=-4.2!,f=-1.9!) 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+ 165:sc= 1.29 (180deg=0.844) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 170:sc= -0.028 (180deg=-0.203) USER MOD Single : A 59 THR OG1 : rot 87:sc= 1.29 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 69 GLN : amide:sc= -0.342 K(o=-0.34,f=-3.4!) USER MOD Single : A 70 SER OG : rot -77:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 171 N ARG A 25 -0.308 -7.167 -4.731 1.00 0.54 N ATOM 172 CA ARG A 25 1.069 -7.038 -4.263 1.00 0.12 C ATOM 173 C ARG A 25 1.128 -6.179 -3.010 1.00 0.03 C ATOM 174 O ARG A 25 2.132 -5.527 -2.733 1.00 0.07 O ATOM 175 CB ARG A 25 1.970 -6.472 -5.368 1.00 0.57 C ATOM 176 CG ARG A 25 2.048 -7.381 -6.582 1.00 1.18 C ATOM 177 CD ARG A 25 2.808 -6.742 -7.730 1.00 1.47 C ATOM 178 NE ARG A 25 2.808 -7.601 -8.912 1.00 2.21 N ATOM 179 CZ ARG A 25 1.978 -7.446 -9.944 1.00 2.75 C ATOM 180 NH1 ARG A 25 1.090 -6.458 -9.945 1.00 2.84 N1+ ATOM 181 NH2 ARG A 25 2.030 -8.286 -10.967 1.00 3.57 N ATOM 0 HA ARG A 25 1.441 -8.030 -4.009 1.00 0.12 H new ATOM 0 HB2 ARG A 25 1.594 -5.496 -5.674 1.00 0.57 H new ATOM 0 HB3 ARG A 25 2.973 -6.317 -4.970 1.00 0.57 H new ATOM 0 HG2 ARG A 25 2.534 -8.316 -6.303 1.00 1.18 H new ATOM 0 HG3 ARG A 25 1.040 -7.632 -6.911 1.00 1.18 H new ATOM 0 HD2 ARG A 25 2.357 -5.781 -7.977 1.00 1.47 H new ATOM 0 HD3 ARG A 25 3.835 -6.543 -7.423 1.00 1.47 H new ATOM 0 HE ARG A 25 3.483 -8.365 -8.950 1.00 2.21 H new ATOM 0 HH11 ARG A 25 1.042 -5.815 -9.155 1.00 2.84 H new ATOM 0 HH12 ARG A 25 0.457 -6.342 -10.736 1.00 2.84 H new ATOM 0 HH21 ARG A 25 2.705 -9.051 -10.965 1.00 3.57 H new ATOM 0 HH22 ARG A 25 1.395 -8.168 -11.757 1.00 3.57 H new ATOM 195 N GLU A 26 0.064 -6.247 -2.222 1.00 0.00 N ATOM 196 CA GLU A 26 -0.045 -5.475 -0.958 1.00 0.00 C ATOM 197 C GLU A 26 1.117 -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 -1.389 -5.728 -0.273 1.00 0.04 C ATOM 200 CG GLU A 26 -2.576 -5.238 -1.083 1.00 1.19 C ATOM 201 CD GLU A 26 -3.875 -5.299 -0.310 1.00 1.92 C ATOM 202 OE1 GLU A 26 -4.153 -4.364 0.476 1.00 2.45 O ATOM 203 OE2 GLU A 26 -4.621 -6.283 -0.477 1.00 2.56 O1- ATOM 0 H GLU A 26 -0.749 -6.828 -2.424 1.00 0.00 H new ATOM 0 HA GLU A 26 0.013 -4.419 -1.223 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.500 -6.797 -0.089 1.00 0.04 H new ATOM 0 HB3 GLU A 26 -1.392 -5.235 0.699 1.00 0.04 H new ATOM 0 HG2 GLU A 26 -2.395 -4.211 -1.401 1.00 1.19 H new ATOM 0 HG3 GLU A 26 -2.667 -5.840 -1.987 1.00 1.19 H new ATOM 210 N PRO A 27 1.442 -7.067 0.246 1.00 0.00 N ATOM 211 CA PRO A 27 2.561 -7.410 1.139 1.00 0.00 C ATOM 212 C PRO A 27 3.887 -6.841 0.560 1.00 0.00 C ATOM 213 O PRO A 27 4.756 -6.434 1.323 1.00 0.00 O ATOM 214 CB PRO A 27 2.582 -8.943 1.138 1.00 0.01 C ATOM 215 CG PRO A 27 1.800 -9.341 -0.067 1.00 0.46 C ATOM 216 CD PRO A 27 0.761 -8.275 -0.252 1.00 0.02 C ATOM 0 HA PRO A 27 2.452 -6.999 2.143 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.602 -9.323 1.089 1.00 0.01 H new ATOM 0 HB3 PRO A 27 2.136 -9.344 2.048 1.00 0.01 H new ATOM 0 HG2 PRO A 27 2.444 -9.416 -0.943 1.00 0.46 H new ATOM 0 HG3 PRO A 27 1.337 -10.318 0.073 1.00 0.46 H new ATOM 0 HD2 PRO A 27 0.468 -8.173 -1.297 1.00 0.02 H new ATOM 0 HD3 PRO A 27 -0.145 -8.491 0.314 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 5.239 -6.279 -1.432 1.00 0.00 C ATOM 226 C LEU A 28 5.259 -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 5.237 -6.580 -2.935 1.00 0.02 C ATOM 229 CG LEU A 28 5.220 -8.061 -3.309 1.00 0.88 C ATOM 230 CD1 LEU A 28 5.289 -8.227 -4.819 1.00 1.71 C ATOM 231 CD2 LEU A 28 6.372 -8.793 -2.643 1.00 1.57 C ATOM 0 H LEU A 28 3.316 -7.162 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 28 6.126 -6.751 -1.010 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.367 -6.100 -3.383 1.00 0.02 H new ATOM 0 HB3 LEU A 28 6.119 -6.121 -3.381 1.00 0.02 H new ATOM 0 HG LEU A 28 4.285 -8.495 -2.954 1.00 0.88 H new ATOM 0 HD11 LEU A 28 5.276 -9.288 -5.069 1.00 1.71 H new ATOM 0 HD12 LEU A 28 4.432 -7.735 -5.279 1.00 1.71 H new ATOM 0 HD13 LEU A 28 6.209 -7.777 -5.193 1.00 1.71 H new ATOM 0 HD21 LEU A 28 6.343 -9.846 -2.921 1.00 1.57 H new ATOM 0 HD22 LEU A 28 7.317 -8.357 -2.969 1.00 1.57 H new ATOM 0 HD23 LEU A 28 6.284 -8.701 -1.560 1.00 1.57 H new ATOM 243 N ILE A 29 4.127 -4.088 -1.423 1.00 0.01 N ATOM 244 CA ILE A 29 3.979 -2.646 -1.221 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 0.593 1.00 0.00 O ATOM 247 CB ILE A 29 2.551 -2.136 -1.568 1.00 0.06 C ATOM 248 CG1 ILE A 29 2.456 -1.741 -3.047 1.00 0.43 C ATOM 249 CG2 ILE A 29 2.156 -0.952 -0.693 1.00 0.43 C ATOM 250 CD1 ILE A 29 2.735 -2.871 -4.014 1.00 1.07 C ATOM 0 H ILE A 29 3.277 -4.544 -1.755 1.00 0.01 H new ATOM 0 HA ILE A 29 4.649 -2.110 -1.893 1.00 0.01 H new ATOM 0 HB ILE A 29 1.859 -2.955 -1.374 1.00 0.06 H new ATOM 0 HG12 ILE A 29 1.458 -1.349 -3.243 1.00 0.43 H new ATOM 0 HG13 ILE A 29 3.160 -0.931 -3.240 1.00 0.43 H new ATOM 0 HG21 ILE A 29 1.153 -0.620 -0.961 1.00 0.43 H new ATOM 0 HG22 ILE A 29 2.171 -1.253 0.355 1.00 0.43 H new ATOM 0 HG23 ILE A 29 2.861 -0.135 -0.846 1.00 0.43 H new ATOM 0 HD11 ILE A 29 2.646 -2.505 -5.037 1.00 1.07 H new ATOM 0 HD12 ILE A 29 3.744 -3.249 -3.850 1.00 1.07 H new ATOM 0 HD13 ILE A 29 2.016 -3.674 -3.853 1.00 1.07 H new ATOM 262 N ALA A 30 3.784 -3.196 1.175 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 -3.133 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 3.301 -4.130 3.402 1.00 0.01 C ATOM 0 H ALA A 30 3.168 -3.972 0.932 1.00 0.00 H new ATOM 0 HA ALA A 30 3.669 -2.085 2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.503 -4.007 4.466 1.00 0.01 H new ATOM 0 HB2 ALA A 30 2.229 -4.040 3.223 1.00 0.01 H new ATOM 0 HB3 ALA A 30 3.642 -5.114 3.079 1.00 0.01 H new ATOM 272 N THR A 31 6.249 -4.053 2.194 1.00 0.00 N ATOM 273 CA THR A 31 7.703 -4.218 2.346 1.00 0.00 C ATOM 274 C THR A 31 8.402 -2.937 1.840 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 8.298 -5.488 1.674 1.00 0.08 C ATOM 277 OG1 THR A 31 8.065 -5.512 0.266 1.00 0.99 O ATOM 278 CG2 THR A 31 7.730 -6.751 2.301 1.00 1.09 C ATOM 0 H THR A 31 5.823 -4.697 1.527 1.00 0.00 H new ATOM 0 HA THR A 31 7.892 -4.372 3.409 1.00 0.00 H new ATOM 0 HB THR A 31 9.375 -5.452 1.840 1.00 0.08 H new ATOM 0 HG1 THR A 31 7.506 -4.748 0.014 1.00 0.99 H new ATOM 0 HG21 THR A 31 8.162 -7.625 1.814 1.00 1.09 H new ATOM 0 HG22 THR A 31 7.973 -6.771 3.363 1.00 1.09 H new ATOM 0 HG23 THR A 31 6.647 -6.764 2.176 1.00 1.09 H new ATOM 286 N ALA A 32 7.920 -2.405 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 8.276 0.009 1.083 1.00 0.00 C ATOM 289 O ALA A 32 9.125 0.892 1.151 1.00 0.00 O ATOM 290 CB ALA A 32 7.810 -0.893 -1.223 1.00 0.00 C ATOM 0 H ALA A 32 7.142 -2.806 0.189 1.00 0.00 H new ATOM 0 HA ALA A 32 9.540 -1.322 -0.058 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.231 0.017 -1.650 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.985 -1.727 -1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 32 6.738 -0.762 -1.077 1.00 0.00 H new ATOM 296 N VAL A 33 7.160 0.021 1.822 1.00 0.00 N ATOM 297 CA VAL A 33 6.889 1.094 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 2.083 4.284 1.00 0.00 O ATOM 300 CB VAL A 33 5.486 0.964 3.423 1.00 0.01 C ATOM 301 CG1 VAL A 33 5.278 2.029 4.492 1.00 0.03 C ATOM 302 CG2 VAL A 33 4.401 1.063 2.363 1.00 0.02 C ATOM 0 H VAL A 33 6.436 -0.695 1.773 1.00 0.00 H new ATOM 0 HA VAL A 33 6.912 2.047 2.253 1.00 0.00 H new ATOM 0 HB VAL A 33 5.421 -0.016 3.896 1.00 0.01 H new ATOM 0 HG11 VAL A 33 4.285 1.918 4.928 1.00 0.03 H new ATOM 0 HG12 VAL A 33 6.032 1.915 5.271 1.00 0.03 H new ATOM 0 HG13 VAL A 33 5.368 3.018 4.043 1.00 0.03 H new ATOM 0 HG21 VAL A 33 3.423 0.969 2.834 1.00 0.02 H new ATOM 0 HG22 VAL A 33 4.471 2.027 1.860 1.00 0.02 H new ATOM 0 HG23 VAL A 33 4.531 0.263 1.634 1.00 0.02 H new ATOM 312 N LYS A 34 8.299 -0.166 4.375 1.00 0.00 N ATOM 313 CA LYS A 34 9.318 -0.364 5.432 1.00 0.00 C ATOM 314 C LYS A 34 10.671 0.109 4.921 1.00 0.00 C ATOM 315 O LYS A 34 11.433 0.757 5.646 1.00 0.00 O ATOM 316 CB LYS A 34 9.379 -1.835 5.849 1.00 0.03 C ATOM 317 CG LYS A 34 8.107 -2.324 6.521 1.00 1.12 C ATOM 318 CD LYS A 34 8.204 -3.793 6.892 1.00 1.73 C ATOM 319 CE LYS A 34 7.005 -4.245 7.709 1.00 2.35 C ATOM 320 NZ LYS A 34 5.727 -4.112 6.959 1.00 3.06 N1+ ATOM 0 H LYS A 34 7.866 -1.031 4.052 1.00 0.00 H new ATOM 0 HA LYS A 34 9.045 0.221 6.311 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.574 -2.447 4.968 1.00 0.03 H new ATOM 0 HB3 LYS A 34 10.219 -1.978 6.529 1.00 0.03 H new ATOM 0 HG2 LYS A 34 7.917 -1.733 7.417 1.00 1.12 H new ATOM 0 HG3 LYS A 34 7.259 -2.171 5.853 1.00 1.12 H new ATOM 0 HD2 LYS A 34 8.274 -4.394 5.985 1.00 1.73 H new ATOM 0 HD3 LYS A 34 9.118 -3.966 7.460 1.00 1.73 H new ATOM 0 HE2 LYS A 34 7.142 -5.285 8.007 1.00 2.35 H new ATOM 0 HE3 LYS A 34 6.949 -3.656 8.624 1.00 2.35 H new ATOM 0 HZ1 LYS A 34 4.950 -4.510 7.524 1.00 3.06 H new ATOM 0 HZ2 LYS A 34 5.538 -3.107 6.770 1.00 3.06 H new ATOM 0 HZ3 LYS A 34 5.798 -4.626 6.058 1.00 3.06 H new ATOM 334 N PHE A 35 10.949 -0.222 3.659 1.00 0.00 N ATOM 335 CA PHE A 35 12.189 0.169 3.002 1.00 0.00 C ATOM 336 C PHE A 35 12.263 1.718 2.992 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 12.255 -0.407 1.587 1.00 0.02 C ATOM 339 CG PHE A 35 13.553 -0.148 0.871 1.00 0.15 C ATOM 340 CD1 PHE A 35 14.754 -0.467 1.477 1.00 0.28 C ATOM 341 CD2 PHE A 35 13.580 0.434 -0.391 1.00 0.32 C ATOM 342 CE1 PHE A 35 15.957 -0.218 0.845 1.00 0.39 C ATOM 343 CE2 PHE A 35 14.782 0.687 -1.023 1.00 0.43 C ATOM 344 CZ PHE A 35 15.928 0.306 -0.500 1.00 0.43 C ATOM 0 H PHE A 35 10.321 -0.767 3.068 1.00 0.00 H new ATOM 0 HA PHE A 35 13.046 -0.230 3.544 1.00 0.00 H new ATOM 0 HB2 PHE A 35 12.090 -1.483 1.638 1.00 0.02 H new ATOM 0 HB3 PHE A 35 11.439 0.013 0.998 1.00 0.02 H new ATOM 0 HD1 PHE A 35 14.752 -0.917 2.459 1.00 0.28 H new ATOM 0 HD2 PHE A 35 12.653 0.691 -0.882 1.00 0.32 H new ATOM 0 HE1 PHE A 35 16.895 -0.410 1.344 1.00 0.39 H new ATOM 0 HE2 PHE A 35 14.781 1.210 -1.968 1.00 0.43 H new ATOM 0 HZ PHE A 35 16.840 0.385 -1.073 1.00 0.43 H new ATOM 354 N LEU A 36 11.203 2.375 2.508 1.00 0.00 N ATOM 355 CA LEU A 36 11.138 3.845 2.432 1.00 0.00 C ATOM 356 C LEU A 36 11.176 4.557 3.781 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 9.884 4.261 1.658 1.00 0.02 C ATOM 359 CG LEU A 36 9.798 5.744 1.289 1.00 0.86 C ATOM 360 CD1 LEU A 36 10.994 6.156 0.446 1.00 1.51 C ATOM 361 CD2 LEU A 36 8.505 6.027 0.544 1.00 1.55 C ATOM 0 H LEU A 36 10.367 1.908 2.158 1.00 0.00 H new ATOM 0 HA LEU A 36 12.044 4.158 1.912 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.832 3.673 0.742 1.00 0.02 H new ATOM 0 HB3 LEU A 36 9.008 4.001 2.253 1.00 0.02 H new ATOM 0 HG LEU A 36 9.808 6.329 2.209 1.00 0.86 H new ATOM 0 HD11 LEU A 36 10.914 7.213 0.194 1.00 1.51 H new ATOM 0 HD12 LEU A 36 11.912 5.985 1.009 1.00 1.51 H new ATOM 0 HD13 LEU A 36 11.014 5.565 -0.470 1.00 1.51 H new ATOM 0 HD21 LEU A 36 8.457 7.085 0.288 1.00 1.55 H new ATOM 0 HD22 LEU A 36 8.473 5.431 -0.368 1.00 1.55 H new ATOM 0 HD23 LEU A 36 7.656 5.768 1.177 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 10.803 4.429 6.184 1.00 0.00 C ATOM 375 C GLN A 37 12.160 4.237 6.892 1.00 0.00 C ATOM 376 O GLN A 37 12.401 4.823 7.956 1.00 0.00 O ATOM 377 CB GLN A 37 9.672 3.795 7.003 1.00 0.04 C ATOM 378 CG GLN A 37 9.548 4.323 8.421 1.00 1.15 C ATOM 379 CD GLN A 37 8.343 3.762 9.144 1.00 1.62 C ATOM 380 OE1 GLN A 37 8.417 2.709 9.775 1.00 2.24 O ATOM 381 NE2 GLN A 37 7.226 4.465 9.057 1.00 2.28 N ATOM 0 H GLN A 37 10.490 2.880 4.798 1.00 0.00 H new ATOM 0 HA GLN A 37 10.642 5.504 6.098 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.728 3.960 6.484 1.00 0.04 H new ATOM 0 HB3 GLN A 37 9.830 2.717 7.043 1.00 0.04 H new ATOM 0 HG2 GLN A 37 10.451 4.074 8.978 1.00 1.15 H new ATOM 0 HG3 GLN A 37 9.479 5.411 8.396 1.00 1.15 H new ATOM 0 HE21 GLN A 37 7.210 5.334 8.522 1.00 2.28 H new ATOM 0 HE22 GLN A 37 6.380 4.139 9.525 1.00 2.28 H new ATOM 390 N ASN A 38 13.034 3.422 6.301 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 15.242 4.375 6.895 1.00 0.00 C ATOM 393 O ASN A 38 15.327 5.095 5.903 1.00 0.00 O ATOM 394 CB ASN A 38 15.062 2.021 6.088 1.00 0.03 C ATOM 395 CG ASN A 38 16.458 1.723 6.607 1.00 0.88 C ATOM 396 OD1 ASN A 38 17.441 2.315 6.161 1.00 1.66 O ATOM 397 ND2 ASN A 38 16.557 0.801 7.552 1.00 1.27 N ATOM 0 H ASN A 38 12.848 2.940 5.421 1.00 0.00 H new ATOM 0 HA ASN A 38 14.216 2.812 7.900 1.00 0.00 H new ATOM 0 HB2 ASN A 38 14.458 1.115 6.141 1.00 0.03 H new ATOM 0 HB3 ASN A 38 15.122 2.303 5.037 1.00 0.03 H new ATOM 0 HD21 ASN A 38 17.471 0.560 7.936 1.00 1.27 H new ATOM 0 HD22 ASN A 38 15.719 0.332 7.897 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 8.204 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 7.073 6.659 1.00 0.00 O ATOM 408 CB SER A 39 17.371 5.728 9.603 1.00 0.02 C ATOM 409 OG SER A 39 17.780 4.404 9.914 1.00 1.29 O ATOM 0 H SER A 39 15.837 4.019 8.851 1.00 0.00 H new ATOM 0 HA SER A 39 16.121 6.661 8.065 1.00 0.00 H new ATOM 0 HB2 SER A 39 18.226 6.401 9.663 1.00 0.02 H new ATOM 0 HB3 SER A 39 16.643 6.071 10.338 1.00 0.02 H new ATOM 0 HG SER A 39 18.170 4.385 10.813 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 19.623 5.963 3.719 1.00 0.00 O ATOM 419 CB ARG A 40 20.424 3.610 5.901 1.00 0.04 C ATOM 420 CG ARG A 40 21.109 3.306 7.224 1.00 0.70 C ATOM 421 CD ARG A 40 21.857 1.984 7.152 1.00 1.41 C ATOM 422 NE ARG A 40 22.639 1.713 8.357 1.00 2.12 N ATOM 423 CZ ARG A 40 23.228 0.544 8.611 1.00 3.08 C ATOM 424 NH1 ARG A 40 23.085 -0.473 7.770 1.00 3.56 N1+ ATOM 425 NH2 ARG A 40 23.951 0.393 9.710 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 20.324 5.737 6.138 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.743 2.793 5.662 1.00 0.04 H new ATOM 0 HB3 ARG A 40 21.177 3.637 5.113 1.00 0.04 H new ATOM 0 HG2 ARG A 40 21.803 4.109 7.473 1.00 0.70 H new ATOM 0 HG3 ARG A 40 20.368 3.267 8.022 1.00 0.70 H new ATOM 0 HD2 ARG A 40 21.143 1.175 6.997 1.00 1.41 H new ATOM 0 HD3 ARG A 40 22.521 1.993 6.287 1.00 1.41 H new ATOM 0 HE ARG A 40 22.740 2.461 9.043 1.00 2.12 H new ATOM 0 HH11 ARG A 40 22.523 -0.362 6.926 1.00 3.56 H new ATOM 0 HH12 ARG A 40 23.537 -1.366 7.968 1.00 3.56 H new ATOM 0 HH21 ARG A 40 24.057 1.171 10.362 1.00 3.96 H new ATOM 0 HH22 ARG A 40 24.402 -0.501 9.905 1.00 3.96 H new ATOM 439 N VAL A 41 17.959 4.518 4.183 1.00 0.00 N ATOM 440 CA VAL A 41 17.309 4.668 2.887 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 6.627 1.534 1.00 0.00 O ATOM 443 CB VAL A 41 16.109 3.719 2.755 1.00 0.03 C ATOM 444 CG1 VAL A 41 15.341 3.967 1.462 1.00 0.06 C ATOM 445 CG2 VAL A 41 16.600 2.291 2.816 1.00 0.10 C ATOM 0 H VAL A 41 17.490 3.870 4.816 1.00 0.00 H new ATOM 0 HA VAL A 41 18.052 4.407 2.133 1.00 0.00 H new ATOM 0 HB VAL A 41 15.421 3.906 3.579 1.00 0.03 H new ATOM 0 HG11 VAL A 41 14.499 3.278 1.401 1.00 0.06 H new ATOM 0 HG12 VAL A 41 14.973 4.993 1.449 1.00 0.06 H new ATOM 0 HG13 VAL A 41 16.002 3.808 0.610 1.00 0.06 H new ATOM 0 HG21 VAL A 41 15.753 1.611 2.723 1.00 0.10 H new ATOM 0 HG22 VAL A 41 17.301 2.112 2.000 1.00 0.10 H new ATOM 0 HG23 VAL A 41 17.101 2.119 3.769 1.00 0.10 H new ATOM 455 N ARG A 42 16.289 6.739 3.654 1.00 0.00 N ATOM 456 CA ARG A 42 15.809 8.122 3.545 1.00 0.00 C ATOM 457 C ARG A 42 16.913 9.134 3.251 1.00 0.00 C ATOM 458 O ARG A 42 16.631 10.266 2.847 1.00 0.00 O ATOM 459 CB ARG A 42 15.042 8.502 4.817 1.00 0.05 C ATOM 460 CG ARG A 42 14.381 9.870 4.756 1.00 1.16 C ATOM 461 CD ARG A 42 13.324 10.030 5.836 1.00 1.46 C ATOM 462 NE ARG A 42 12.132 9.225 5.559 1.00 2.00 N ATOM 463 CZ ARG A 42 11.311 8.754 6.498 1.00 2.62 C ATOM 464 NH1 ARG A 42 11.560 8.986 7.784 1.00 2.86 N1+ ATOM 465 NH2 ARG A 42 10.232 8.062 6.147 1.00 3.47 N ATOM 0 H ARG A 42 16.143 6.318 4.572 1.00 0.00 H new ATOM 0 HA ARG A 42 15.143 8.160 2.683 1.00 0.00 H new ATOM 0 HB2 ARG A 42 14.277 7.749 5.006 1.00 0.05 H new ATOM 0 HB3 ARG A 42 15.729 8.479 5.663 1.00 0.05 H new ATOM 0 HG2 ARG A 42 15.138 10.646 4.870 1.00 1.16 H new ATOM 0 HG3 ARG A 42 13.925 10.011 3.776 1.00 1.16 H new ATOM 0 HD2 ARG A 42 13.743 9.739 6.799 1.00 1.46 H new ATOM 0 HD3 ARG A 42 13.042 11.080 5.915 1.00 1.46 H new ATOM 0 HE ARG A 42 11.916 9.011 4.585 1.00 2.00 H new ATOM 0 HH11 ARG A 42 12.382 9.526 8.055 1.00 2.86 H new ATOM 0 HH12 ARG A 42 10.929 8.624 8.499 1.00 2.86 H new ATOM 0 HH21 ARG A 42 10.033 7.892 5.161 1.00 3.47 H new ATOM 0 HH22 ARG A 42 9.602 7.701 6.864 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 9.599 3.202 1.00 0.00 C ATOM 481 C GLN A 43 19.651 9.679 1.718 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 20.502 9.138 4.024 1.00 0.03 C ATOM 484 CG GLN A 43 20.323 9.382 5.514 1.00 1.21 C ATOM 485 CD GLN A 43 21.401 8.737 6.355 1.00 1.79 C ATOM 486 OE1 GLN A 43 22.450 9.330 6.604 1.00 2.41 O ATOM 487 NE2 GLN A 43 21.134 7.537 6.832 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 19.025 10.606 3.514 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.668 8.075 3.852 1.00 0.03 H new ATOM 0 HB3 GLN A 43 21.395 9.660 3.680 1.00 0.03 H new ATOM 0 HG2 GLN A 43 20.318 10.456 5.702 1.00 1.21 H new ATOM 0 HG3 GLN A 43 19.351 8.999 5.824 1.00 1.21 H new ATOM 0 HE21 GLN A 43 20.252 7.081 6.601 1.00 2.48 H new ATOM 0 HE22 GLN A 43 21.810 7.065 7.432 1.00 2.48 H new ATOM 496 N SER A 44 19.194 8.698 0.951 1.00 0.00 N ATOM 497 CA SER A 44 19.471 8.664 -0.476 1.00 0.00 C ATOM 498 C SER A 44 18.525 9.548 -1.272 1.00 0.00 C ATOM 499 O SER A 44 17.391 9.779 -0.844 1.00 0.00 O ATOM 500 CB SER A 44 19.403 7.229 -0.971 1.00 0.04 C ATOM 501 OG SER A 44 20.297 6.409 -0.238 1.00 0.95 O ATOM 0 H SER A 44 18.632 7.919 1.293 1.00 0.00 H new ATOM 0 HA SER A 44 20.474 9.061 -0.630 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.386 6.850 -0.869 1.00 0.04 H new ATOM 0 HB3 SER A 44 19.652 7.192 -2.032 1.00 0.04 H new ATOM 0 HG SER A 44 20.240 5.488 -0.567 1.00 0.95 H new ATOM 507 N PRO A 45 18.974 10.057 -2.440 1.00 0.00 N ATOM 508 CA PRO A 45 18.120 10.903 -3.262 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 16.839 8.936 -3.803 1.00 0.00 O ATOM 511 CB PRO A 45 18.973 11.181 -4.507 1.00 0.00 C ATOM 512 CG PRO A 45 20.379 10.943 -4.073 1.00 0.02 C ATOM 513 CD PRO A 45 20.312 9.870 -3.024 1.00 0.01 C ATOM 0 HA PRO A 45 17.807 11.813 -2.751 1.00 0.00 H new ATOM 0 HB2 PRO A 45 18.697 10.521 -5.330 1.00 0.00 H new ATOM 0 HB3 PRO A 45 18.836 12.204 -4.859 1.00 0.00 H new ATOM 0 HG2 PRO A 45 20.999 10.629 -4.913 1.00 0.02 H new ATOM 0 HG3 PRO A 45 20.823 11.854 -3.672 1.00 0.02 H new ATOM 0 HD2 PRO A 45 20.428 8.876 -3.456 1.00 0.01 H new ATOM 0 HD3 PRO A 45 21.098 9.987 -2.277 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 14.556 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 13.434 11.447 -4.417 1.00 0.03 C ATOM 526 CG LEU A 46 12.831 12.108 -3.169 1.00 1.24 C ATOM 527 CD1 LEU A 46 13.872 12.922 -2.414 1.00 2.00 C ATOM 528 CD2 LEU A 46 11.651 12.983 -3.555 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 14.138 9.745 -3.300 1.00 0.00 H new ATOM 0 HB2 LEU A 46 13.905 12.220 -5.024 1.00 0.03 H new ATOM 0 HB3 LEU A 46 12.623 11.026 -5.011 1.00 0.03 H new ATOM 0 HG LEU A 46 12.482 11.317 -2.505 1.00 1.24 H new ATOM 0 HD11 LEU A 46 13.412 13.376 -1.536 1.00 2.00 H new ATOM 0 HD12 LEU A 46 14.687 12.269 -2.100 1.00 2.00 H new ATOM 0 HD13 LEU A 46 14.264 13.704 -3.064 1.00 2.00 H new ATOM 0 HD21 LEU A 46 11.233 13.445 -2.661 1.00 1.95 H new ATOM 0 HD22 LEU A 46 11.984 13.760 -4.243 1.00 1.95 H new ATOM 0 HD23 LEU A 46 10.888 12.373 -4.038 1.00 1.95 H new ATOM 540 N ALA A 47 15.168 9.880 -6.457 1.00 0.00 N ATOM 541 CA ALA A 47 15.315 9.085 -7.683 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 9.859 -8.712 1.00 0.01 C ATOM 0 H ALA A 47 15.572 10.815 -6.516 1.00 0.00 H new ATOM 0 HA ALA A 47 14.311 8.893 -8.062 1.00 0.00 H new ATOM 0 HB1 ALA A 47 16.219 9.261 -9.617 1.00 0.01 H new ATOM 0 HB2 ALA A 47 15.601 10.790 -8.949 1.00 0.01 H new ATOM 0 HB3 ALA A 47 17.104 10.083 -8.310 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 -5.684 1.00 0.00 O ATOM 554 CB THR A 48 18.849 6.884 -5.171 1.00 0.02 C ATOM 555 OG1 THR A 48 19.643 7.908 -5.788 1.00 0.11 O ATOM 556 CG2 THR A 48 19.711 5.661 -4.906 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 18.083 6.073 -6.993 1.00 0.00 H new ATOM 0 HB THR A 48 18.455 7.243 -4.220 1.00 0.02 H new ATOM 0 HG1 THR A 48 20.576 7.815 -5.503 1.00 0.11 H new ATOM 0 HG21 THR A 48 20.539 5.934 -4.252 1.00 0.13 H new ATOM 0 HG22 THR A 48 19.109 4.889 -4.427 1.00 0.13 H new ATOM 0 HG23 THR A 48 20.104 5.281 -5.849 1.00 0.13 H new ATOM 564 N ARG A 49 15.884 6.030 -4.506 1.00 0.00 N ATOM 565 CA ARG A 49 14.919 5.194 -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 -4.703 1.00 0.00 O ATOM 568 CB ARG A 49 14.146 6.015 -2.742 1.00 0.04 C ATOM 569 CG ARG A 49 15.007 6.915 -1.877 1.00 0.59 C ATOM 570 CD ARG A 49 14.149 7.725 -0.920 1.00 0.63 C ATOM 571 NE ARG A 49 14.865 8.873 -0.375 1.00 1.10 N ATOM 572 CZ ARG A 49 14.277 9.914 0.209 1.00 1.25 C ATOM 573 NH1 ARG A 49 12.960 9.927 0.394 1.00 1.08 N1+ ATOM 574 NH2 ARG A 49 15.016 10.932 0.620 1.00 2.30 N ATOM 0 H ARG A 49 15.839 7.020 -4.266 1.00 0.00 H new ATOM 0 HA ARG A 49 15.476 4.410 -3.263 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.410 6.629 -3.262 1.00 0.04 H new ATOM 0 HB3 ARG A 49 13.593 5.333 -2.096 1.00 0.04 H new ATOM 0 HG2 ARG A 49 15.719 6.312 -1.313 1.00 0.59 H new ATOM 0 HG3 ARG A 49 15.588 7.587 -2.509 1.00 0.59 H new ATOM 0 HD2 ARG A 49 13.255 8.070 -1.439 1.00 0.63 H new ATOM 0 HD3 ARG A 49 13.816 7.085 -0.103 1.00 0.63 H new ATOM 0 HE ARG A 49 15.882 8.878 -0.446 1.00 1.10 H new ATOM 0 HH11 ARG A 49 12.394 9.136 0.088 1.00 1.08 H new ATOM 0 HH12 ARG A 49 12.516 10.728 0.842 1.00 1.08 H new ATOM 0 HH21 ARG A 49 16.027 10.914 0.488 1.00 2.30 H new ATOM 0 HH22 ARG A 49 14.574 11.734 1.069 1.00 2.30 H new ATOM 588 N ARG A 50 13.385 5.392 -5.694 1.00 0.00 N ATOM 589 CA ARG A 50 12.424 4.895 -6.677 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 -7.825 1.00 0.00 O ATOM 592 CB ARG A 50 11.848 6.043 -7.510 1.00 0.06 C ATOM 593 CG ARG A 50 10.815 5.586 -8.530 1.00 1.20 C ATOM 594 CD ARG A 50 10.101 6.761 -9.176 1.00 1.36 C ATOM 595 NE ARG A 50 11.028 7.677 -9.835 1.00 1.99 N ATOM 596 CZ ARG A 50 10.662 8.821 -10.405 1.00 2.57 C ATOM 597 NH1 ARG A 50 9.385 9.184 -10.423 1.00 2.76 N1+ ATOM 598 NH2 ARG A 50 11.580 9.601 -10.961 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 11.600 4.424 -6.140 1.00 0.00 H new ATOM 0 HB2 ARG A 50 11.391 6.774 -6.843 1.00 0.06 H new ATOM 0 HB3 ARG A 50 12.661 6.550 -8.029 1.00 0.06 H new ATOM 0 HG2 ARG A 50 11.304 4.990 -9.300 1.00 1.20 H new ATOM 0 HG3 ARG A 50 10.084 4.940 -8.043 1.00 1.20 H new ATOM 0 HD2 ARG A 50 9.381 6.390 -9.905 1.00 1.36 H new ATOM 0 HD3 ARG A 50 9.536 7.302 -8.417 1.00 1.36 H new ATOM 0 HE ARG A 50 12.016 7.424 -9.859 1.00 1.99 H new ATOM 0 HH11 ARG A 50 8.678 8.584 -9.998 1.00 2.76 H new ATOM 0 HH12 ARG A 50 9.111 10.063 -10.862 1.00 2.76 H new ATOM 0 HH21 ARG A 50 12.561 9.322 -10.950 1.00 3.51 H new ATOM 0 HH22 ARG A 50 11.305 10.480 -11.400 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 3.234 -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 15.297 0.855 -8.873 1.00 0.00 O ATOM 616 CB ALA A 51 16.299 3.895 -9.452 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 14.384 3.006 -9.814 1.00 0.00 H new ATOM 0 HB1 ALA A 51 16.837 3.206 -10.103 1.00 0.01 H new ATOM 0 HB2 ALA A 51 16.050 4.800 -10.007 1.00 0.01 H new ATOM 0 HB3 ALA A 51 16.927 4.153 -8.600 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 0.790 -6.194 1.00 0.00 C ATOM 624 C PHE A 52 14.749 -0.112 -6.200 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 16.479 1.032 -4.774 1.00 0.05 C ATOM 627 CG PHE A 52 17.375 -0.096 -4.332 1.00 0.37 C ATOM 628 CD1 PHE A 52 18.751 -0.050 -4.530 1.00 0.60 C ATOM 629 CD2 PHE A 52 16.835 -1.192 -3.676 1.00 0.62 C ATOM 630 CE1 PHE A 52 19.558 -1.077 -4.082 1.00 0.89 C ATOM 631 CE2 PHE A 52 17.641 -2.222 -3.234 1.00 0.89 C ATOM 632 CZ PHE A 52 19.052 -2.188 -3.600 1.00 0.99 C ATOM 0 H PHE A 52 15.722 2.868 -6.425 1.00 0.00 H new ATOM 0 HA PHE A 52 16.841 0.314 -6.685 1.00 0.00 H new ATOM 0 HB2 PHE A 52 17.020 1.977 -4.723 1.00 0.05 H new ATOM 0 HB3 PHE A 52 15.627 1.116 -4.099 1.00 0.05 H new ATOM 0 HD1 PHE A 52 19.191 0.795 -5.038 1.00 0.60 H new ATOM 0 HD2 PHE A 52 15.769 -1.240 -3.509 1.00 0.62 H new ATOM 0 HE1 PHE A 52 20.631 -0.963 -4.129 1.00 0.89 H new ATOM 0 HE2 PHE A 52 17.239 -3.027 -2.636 1.00 0.89 H new ATOM 0 HZ PHE A 52 19.672 -3.064 -3.476 1.00 0.99 H new ATOM 642 N LEU A 53 13.584 0.472 -5.914 1.00 0.00 N ATOM 643 CA LEU A 53 12.320 -0.274 -5.894 1.00 0.00 C ATOM 644 C LEU A 53 11.989 -0.850 -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 11.157 0.618 -5.438 1.00 0.02 C ATOM 647 CG LEU A 53 10.895 0.664 -3.930 1.00 0.55 C ATOM 648 CD1 LEU A 53 12.059 1.295 -3.194 1.00 1.25 C ATOM 649 CD2 LEU A 53 9.611 1.425 -3.640 1.00 1.14 C ATOM 0 H LEU A 53 13.487 1.463 -5.692 1.00 0.00 H new ATOM 0 HA LEU A 53 12.447 -1.093 -5.186 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.347 1.634 -5.784 1.00 0.02 H new ATOM 0 HB3 LEU A 53 10.248 0.277 -5.934 1.00 0.02 H new ATOM 0 HG LEU A 53 10.785 -0.360 -3.574 1.00 0.55 H new ATOM 0 HD11 LEU A 53 11.846 1.315 -2.125 1.00 1.25 H new ATOM 0 HD12 LEU A 53 12.962 0.712 -3.373 1.00 1.25 H new ATOM 0 HD13 LEU A 53 12.208 2.313 -3.553 1.00 1.25 H new ATOM 0 HD21 LEU A 53 9.438 1.450 -2.564 1.00 1.14 H new ATOM 0 HD22 LEU A 53 9.699 2.444 -4.017 1.00 1.14 H new ATOM 0 HD23 LEU A 53 8.775 0.928 -4.131 1.00 1.14 H new ATOM 661 N LYS A 54 12.304 -0.099 -8.347 1.00 0.00 N ATOM 662 CA LYS A 54 12.045 -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 -2.768 -10.591 1.00 0.00 O ATOM 665 CB LYS A 54 12.368 0.569 -10.699 1.00 0.04 C ATOM 666 CG LYS A 54 12.164 0.193 -12.160 1.00 1.04 C ATOM 667 CD LYS A 54 10.715 -0.161 -12.457 1.00 1.51 C ATOM 668 CE LYS A 54 9.775 1.009 -12.211 1.00 1.91 C ATOM 669 NZ LYS A 54 10.090 2.174 -13.080 1.00 2.46 N1+ ATOM 0 H LYS A 54 12.736 0.823 -8.285 1.00 0.00 H new ATOM 0 HA LYS A 54 10.993 -0.822 -9.811 1.00 0.00 H new ATOM 0 HB2 LYS A 54 11.744 1.432 -10.467 1.00 0.04 H new ATOM 0 HB3 LYS A 54 13.404 0.877 -10.556 1.00 0.04 H new ATOM 0 HG2 LYS A 54 12.472 1.023 -12.795 1.00 1.04 H new ATOM 0 HG3 LYS A 54 12.803 -0.654 -12.410 1.00 1.04 H new ATOM 0 HD2 LYS A 54 10.627 -0.483 -13.494 1.00 1.51 H new ATOM 0 HD3 LYS A 54 10.414 -1.004 -11.835 1.00 1.51 H new ATOM 0 HE2 LYS A 54 8.748 0.692 -12.390 1.00 1.91 H new ATOM 0 HE3 LYS A 54 9.838 1.310 -11.165 1.00 1.91 H new ATOM 0 HZ1 LYS A 54 9.292 2.841 -13.069 1.00 2.46 H new ATOM 0 HZ2 LYS A 54 10.944 2.650 -12.726 1.00 2.46 H new ATOM 0 HZ3 LYS A 54 10.255 1.847 -14.053 1.00 2.46 H new ATOM 683 N LYS A 55 14.182 -1.789 -9.603 1.00 0.00 N ATOM 684 CA LYS A 55 15.079 -2.938 -9.845 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 16.517 -2.562 -9.473 1.00 0.04 C ATOM 688 CG LYS A 55 17.562 -3.521 -10.023 1.00 1.16 C ATOM 689 CD LYS A 55 17.539 -3.550 -11.544 1.00 1.85 C ATOM 690 CE LYS A 55 17.905 -2.194 -12.132 1.00 2.58 C ATOM 691 NZ LYS A 55 17.756 -2.165 -13.610 1.00 3.20 N1+ ATOM 0 H LYS A 55 14.618 -1.007 -9.114 1.00 0.00 H new ATOM 0 HA LYS A 55 15.033 -3.190 -10.904 1.00 0.00 H new ATOM 0 HB2 LYS A 55 16.728 -1.558 -9.842 1.00 0.04 H new ATOM 0 HB3 LYS A 55 16.605 -2.527 -8.387 1.00 0.04 H new ATOM 0 HG2 LYS A 55 18.551 -3.221 -9.678 1.00 1.16 H new ATOM 0 HG3 LYS A 55 17.379 -4.523 -9.635 1.00 1.16 H new ATOM 0 HD2 LYS A 55 18.237 -4.305 -11.905 1.00 1.85 H new ATOM 0 HD3 LYS A 55 16.547 -3.842 -11.889 1.00 1.85 H new ATOM 0 HE2 LYS A 55 17.272 -1.425 -11.689 1.00 2.58 H new ATOM 0 HE3 LYS A 55 18.934 -1.951 -11.867 1.00 2.58 H new ATOM 0 HZ1 LYS A 55 18.016 -1.223 -13.967 1.00 3.20 H new ATOM 0 HZ2 LYS A 55 18.379 -2.880 -14.036 1.00 3.20 H new ATOM 0 HZ3 LYS A 55 16.769 -2.371 -13.863 1.00 3.20 H new ATOM 705 N LYS A 56 13.842 -3.916 -8.004 1.00 0.00 N ATOM 706 CA LYS A 56 13.306 -4.973 -7.146 1.00 0.00 C ATOM 707 C LYS A 56 12.035 -5.573 -7.797 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 12.960 -4.381 -5.767 1.00 0.05 C ATOM 710 CG LYS A 56 12.148 -5.309 -4.875 1.00 0.97 C ATOM 711 CD LYS A 56 11.632 -4.610 -3.628 1.00 1.62 C ATOM 712 CE LYS A 56 10.715 -5.526 -2.829 1.00 2.03 C ATOM 713 NZ LYS A 56 11.392 -6.788 -2.432 1.00 2.62 N1+ ATOM 0 H LYS A 56 13.553 -2.977 -7.729 1.00 0.00 H new ATOM 0 HA LYS A 56 14.049 -5.761 -7.024 1.00 0.00 H new ATOM 0 HB2 LYS A 56 13.885 -4.120 -5.254 1.00 0.05 H new ATOM 0 HB3 LYS A 56 12.403 -3.455 -5.911 1.00 0.05 H new ATOM 0 HG2 LYS A 56 11.305 -5.706 -5.441 1.00 0.97 H new ATOM 0 HG3 LYS A 56 12.765 -6.159 -4.583 1.00 0.97 H new ATOM 0 HD2 LYS A 56 12.472 -4.299 -3.007 1.00 1.62 H new ATOM 0 HD3 LYS A 56 11.093 -3.706 -3.910 1.00 1.62 H new ATOM 0 HE2 LYS A 56 10.370 -5.004 -1.936 1.00 2.03 H new ATOM 0 HE3 LYS A 56 9.831 -5.761 -3.422 1.00 2.03 H new ATOM 0 HZ1 LYS A 56 10.796 -7.303 -1.753 1.00 2.62 H new ATOM 0 HZ2 LYS A 56 11.547 -7.379 -3.274 1.00 2.62 H new ATOM 0 HZ3 LYS A 56 12.308 -6.567 -1.991 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 -9.573 1.00 0.00 C ATOM 729 C GLY A 57 9.078 -4.714 -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 11.994 -4.123 -9.297 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.596 -5.433 -10.643 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.240 -6.484 -9.287 1.00 0.00 H new ATOM 734 N LEU A 58 9.090 -3.616 -8.603 1.00 0.00 N ATOM 735 CA LEU A 58 7.858 -2.874 -8.375 1.00 0.00 C ATOM 736 C LEU A 58 7.637 -1.921 -9.577 1.00 0.00 C ATOM 737 O LEU A 58 8.591 -1.471 -10.212 1.00 0.00 O ATOM 738 CB LEU A 58 7.934 -2.086 -7.067 1.00 0.02 C ATOM 739 CG LEU A 58 8.125 -2.936 -5.809 1.00 0.31 C ATOM 740 CD1 LEU A 58 8.250 -2.048 -4.584 1.00 1.28 C ATOM 741 CD2 LEU A 58 6.971 -3.914 -5.643 1.00 1.24 C ATOM 0 H LEU A 58 9.919 -3.228 -8.154 1.00 0.00 H new ATOM 0 HA LEU A 58 7.019 -3.565 -8.290 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.758 -1.376 -7.136 1.00 0.02 H new ATOM 0 HB3 LEU A 58 7.019 -1.503 -6.958 1.00 0.02 H new ATOM 0 HG LEU A 58 9.046 -3.509 -5.917 1.00 0.31 H new ATOM 0 HD11 LEU A 58 8.385 -2.668 -3.698 1.00 1.28 H new ATOM 0 HD12 LEU A 58 9.109 -1.387 -4.700 1.00 1.28 H new ATOM 0 HD13 LEU A 58 7.345 -1.450 -4.474 1.00 1.28 H new ATOM 0 HD21 LEU A 58 7.125 -4.509 -4.743 1.00 1.24 H new ATOM 0 HD22 LEU A 58 6.035 -3.361 -5.557 1.00 1.24 H new ATOM 0 HD23 LEU A 58 6.925 -4.573 -6.510 1.00 1.24 H new ATOM 753 N THR A 59 6.383 -1.624 -9.882 1.00 0.00 N ATOM 754 CA THR A 59 6.073 -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 5.822 0.815 -9.135 1.00 0.00 O ATOM 757 CB THR A 59 4.779 -1.134 -11.716 1.00 0.03 C ATOM 758 OG1 THR A 59 4.761 -2.554 -11.907 1.00 1.09 O ATOM 759 CG2 THR A 59 4.669 -0.441 -13.066 1.00 1.12 C ATOM 0 H THR A 59 5.569 -1.988 -9.386 1.00 0.00 H new ATOM 0 HA THR A 59 6.863 -0.761 -11.734 1.00 0.00 H new ATOM 0 HB THR A 59 3.931 -0.828 -11.103 1.00 0.03 H new ATOM 0 HG1 THR A 59 4.377 -2.986 -11.115 1.00 1.09 H new ATOM 0 HG21 THR A 59 3.746 -0.748 -13.558 1.00 1.12 H new ATOM 0 HG22 THR A 59 4.661 0.639 -12.921 1.00 1.12 H new ATOM 0 HG23 THR A 59 5.521 -0.717 -13.687 1.00 1.12 H new ATOM 767 N ASP A 60 5.919 1.722 -11.191 1.00 0.00 N ATOM 768 CA ASP A 60 5.776 3.095 -10.693 1.00 0.00 C ATOM 769 C ASP A 60 4.451 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 5.828 4.103 -11.843 1.00 0.03 C ATOM 772 CG ASP A 60 7.211 4.226 -12.454 1.00 1.35 C ATOM 773 OD1 ASP A 60 7.655 3.277 -13.134 1.00 2.18 O1- ATOM 774 OD2 ASP A 60 7.860 5.274 -12.259 1.00 1.89 O ATOM 0 H ASP A 60 6.010 1.645 -12.204 1.00 0.00 H new ATOM 0 HA ASP A 60 6.609 3.299 -10.020 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.120 3.803 -12.615 1.00 0.03 H new ATOM 0 HB3 ASP A 60 5.508 5.079 -11.479 1.00 0.03 H new ATOM 779 N GLU A 61 3.410 2.549 -10.371 1.00 0.00 N ATOM 780 CA GLU A 61 2.090 2.585 -9.735 1.00 0.00 C ATOM 781 C GLU A 61 2.209 2.075 -8.285 1.00 0.00 C ATOM 782 O GLU A 61 1.664 2.669 -7.349 1.00 0.00 O ATOM 783 CB GLU A 61 1.109 1.703 -10.511 1.00 0.03 C ATOM 784 CG GLU A 61 0.967 2.088 -11.973 1.00 1.28 C ATOM 785 CD GLU A 61 0.059 1.145 -12.733 1.00 1.80 C ATOM 786 OE1 GLU A 61 -1.177 1.331 -12.690 1.00 2.34 O ATOM 787 OE2 GLU A 61 0.577 0.214 -13.385 1.00 2.33 O1- ATOM 0 H GLU A 61 3.456 1.942 -11.190 1.00 0.00 H new ATOM 0 HA GLU A 61 1.719 3.610 -9.735 1.00 0.00 H new ATOM 0 HB2 GLU A 61 1.438 0.666 -10.448 1.00 0.03 H new ATOM 0 HB3 GLU A 61 0.130 1.756 -10.034 1.00 0.03 H new ATOM 0 HG2 GLU A 61 0.573 3.102 -12.042 1.00 1.28 H new ATOM 0 HG3 GLU A 61 1.951 2.096 -12.441 1.00 1.28 H new ATOM 794 N GLU A 62 2.931 0.969 -8.117 1.00 0.00 N ATOM 795 CA GLU A 62 3.147 0.351 -6.796 1.00 0.00 C ATOM 796 C GLU A 62 4.058 1.211 -5.914 1.00 0.00 C ATOM 797 O GLU A 62 3.853 1.316 -4.708 1.00 0.00 O ATOM 798 CB GLU A 62 3.752 -1.051 -6.915 1.00 0.04 C ATOM 799 CG GLU A 62 2.833 -2.080 -7.549 1.00 0.47 C ATOM 800 CD GLU A 62 3.038 -2.194 -9.038 1.00 1.11 C ATOM 801 OE1 GLU A 62 3.935 -2.956 -9.453 1.00 1.65 O ATOM 802 OE2 GLU A 62 2.314 -1.521 -9.799 1.00 1.99 O1- ATOM 0 H GLU A 62 3.384 0.472 -8.884 1.00 0.00 H new ATOM 0 HA GLU A 62 2.164 0.275 -6.332 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.668 -0.989 -7.502 1.00 0.04 H new ATOM 0 HB3 GLU A 62 4.034 -1.397 -5.921 1.00 0.04 H new ATOM 0 HG2 GLU A 62 3.006 -3.052 -7.086 1.00 0.47 H new ATOM 0 HG3 GLU A 62 1.796 -1.810 -7.347 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 6.009 2.687 -5.806 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 5.463 4.355 -4.158 1.00 0.00 O ATOM 813 CB ILE A 63 7.185 3.125 -6.711 1.00 0.02 C ATOM 814 CG1 ILE A 63 7.972 1.903 -7.191 1.00 0.04 C ATOM 815 CG2 ILE A 63 8.102 4.093 -5.973 1.00 0.06 C ATOM 816 CD1 ILE A 63 9.058 2.232 -8.196 1.00 0.07 C ATOM 0 H ILE A 63 5.256 1.745 -7.526 1.00 0.00 H new ATOM 0 HA ILE A 63 6.423 2.122 -4.971 1.00 0.00 H new ATOM 0 HB ILE A 63 6.775 3.639 -7.581 1.00 0.02 H new ATOM 0 HG12 ILE A 63 8.424 1.412 -6.329 1.00 0.04 H new ATOM 0 HG13 ILE A 63 7.280 1.189 -7.638 1.00 0.04 H new ATOM 0 HG21 ILE A 63 8.922 4.388 -6.628 1.00 0.06 H new ATOM 0 HG22 ILE A 63 7.536 4.977 -5.679 1.00 0.06 H new ATOM 0 HG23 ILE A 63 8.504 3.607 -5.084 1.00 0.06 H new ATOM 0 HD11 ILE A 63 9.572 1.317 -8.489 1.00 0.07 H new ATOM 0 HD12 ILE A 63 8.611 2.695 -9.076 1.00 0.07 H new ATOM 0 HD13 ILE A 63 9.773 2.921 -7.747 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 3.613 5.693 -5.775 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 2.707 6.157 -6.916 1.00 0.02 C ATOM 833 CG ASP A 64 1.831 7.326 -6.501 1.00 0.76 C ATOM 834 OD1 ASP A 64 2.362 8.447 -6.347 1.00 1.09 O1- ATOM 835 OD2 ASP A 64 0.609 7.130 -6.325 1.00 1.32 O ATOM 0 H ASP A 64 4.228 4.170 -7.089 1.00 0.00 H new ATOM 0 HA ASP A 64 4.289 6.519 -5.557 1.00 0.00 H new ATOM 0 HB2 ASP A 64 3.318 6.446 -7.771 1.00 0.02 H new ATOM 0 HB3 ASP A 64 2.078 5.328 -7.240 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 3.670 -3.459 1.00 0.00 C ATOM 842 C MET A 65 2.145 3.503 -2.179 1.00 0.00 C ATOM 843 O MET A 65 1.686 3.818 -1.075 1.00 0.00 O ATOM 844 CB MET A 65 0.619 2.334 -3.807 1.00 0.07 C ATOM 845 CG MET A 65 -0.341 2.413 -4.980 1.00 1.15 C ATOM 846 SD MET A 65 -1.060 0.813 -5.402 1.00 1.82 S ATOM 847 CE MET A 65 -2.050 1.264 -6.825 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 4.414 -3.278 1.00 0.00 H new ATOM 0 HB2 MET A 65 1.393 1.601 -4.032 1.00 0.07 H new ATOM 0 HB3 MET A 65 0.080 1.970 -2.933 1.00 0.07 H new ATOM 0 HG2 MET A 65 -1.141 3.115 -4.743 1.00 1.15 H new ATOM 0 HG3 MET A 65 0.185 2.811 -5.848 1.00 1.15 H new ATOM 0 HE1 MET A 65 -2.562 0.381 -7.207 1.00 2.28 H new ATOM 0 HE2 MET A 65 -2.787 2.013 -6.533 1.00 2.28 H new ATOM 0 HE3 MET A 65 -1.405 1.673 -7.602 1.00 2.28 H new ATOM 857 N ALA A 66 3.379 3.014 -2.331 1.00 0.00 N ATOM 858 CA ALA A 66 4.292 2.829 -1.189 1.00 0.00 C ATOM 859 C ALA A 66 4.582 4.219 -0.574 1.00 0.00 C ATOM 860 O ALA A 66 4.495 4.392 0.649 1.00 0.00 O ATOM 861 CB ALA A 66 5.579 2.146 -1.628 1.00 0.00 C ATOM 0 H ALA A 66 3.773 2.738 -3.231 1.00 0.00 H new ATOM 0 HA ALA A 66 3.828 2.184 -0.442 1.00 0.00 H new ATOM 0 HB1 ALA A 66 6.236 2.021 -0.768 1.00 0.00 H new ATOM 0 HB2 ALA A 66 5.346 1.169 -2.052 1.00 0.00 H new ATOM 0 HB3 ALA A 66 6.078 2.758 -2.379 1.00 0.00 H new ATOM 867 N PHE A 67 4.922 5.200 -1.417 1.00 0.00 N ATOM 868 CA PHE A 67 5.206 6.547 -0.925 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 4.049 7.754 0.808 1.00 0.00 O ATOM 871 CB PHE A 67 5.655 7.459 -2.072 1.00 0.02 C ATOM 872 CG PHE A 67 6.083 8.829 -1.621 1.00 0.69 C ATOM 873 CD1 PHE A 67 7.367 9.044 -1.151 1.00 0.79 C ATOM 874 CD2 PHE A 67 5.201 9.897 -1.667 1.00 1.48 C ATOM 875 CE1 PHE A 67 7.765 10.300 -0.731 1.00 1.35 C ATOM 876 CE2 PHE A 67 5.593 11.154 -1.249 1.00 2.10 C ATOM 877 CZ PHE A 67 6.877 11.356 -0.781 1.00 1.97 C ATOM 0 H PHE A 67 5.006 5.087 -2.427 1.00 0.00 H new ATOM 0 HA PHE A 67 6.017 6.492 -0.199 1.00 0.00 H new ATOM 0 HB2 PHE A 67 6.482 6.984 -2.600 1.00 0.02 H new ATOM 0 HB3 PHE A 67 4.838 7.560 -2.786 1.00 0.02 H new ATOM 0 HD1 PHE A 67 8.066 8.222 -1.112 1.00 0.79 H new ATOM 0 HD2 PHE A 67 4.197 9.745 -2.034 1.00 1.48 H new ATOM 0 HE1 PHE A 67 8.769 10.455 -0.364 1.00 1.35 H new ATOM 0 HE2 PHE A 67 4.896 11.978 -1.288 1.00 2.10 H new ATOM 0 HZ PHE A 67 7.186 12.338 -0.455 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 1.538 7.392 -0.288 1.00 0.00 C ATOM 889 C GLN A 68 1.275 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 0.390 6.984 -1.215 1.00 0.03 C ATOM 892 CG GLN A 68 -0.994 7.281 -0.668 1.00 1.08 C ATOM 893 CD GLN A 68 -2.092 6.851 -1.618 1.00 1.66 C ATOM 894 OE1 GLN A 68 -1.926 5.915 -2.399 1.00 2.38 O ATOM 895 NE2 GLN A 68 -3.228 7.520 -1.544 1.00 2.32 N ATOM 0 H GLN A 68 2.686 6.370 -1.712 1.00 0.00 H new ATOM 0 HA GLN A 68 1.610 8.477 -0.218 1.00 0.00 H new ATOM 0 HB2 GLN A 68 0.509 7.499 -2.168 1.00 0.03 H new ATOM 0 HB3 GLN A 68 0.465 5.916 -1.418 1.00 0.03 H new ATOM 0 HG2 GLN A 68 -1.122 6.771 0.287 1.00 1.08 H new ATOM 0 HG3 GLN A 68 -1.083 8.350 -0.473 1.00 1.08 H new ATOM 0 HE21 GLN A 68 -3.324 8.290 -0.882 1.00 2.32 H new ATOM 0 HE22 GLN A 68 -4.009 7.267 -2.149 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 1.028 3.542 2.502 1.00 0.03 C ATOM 909 CG GLN A 69 -0.213 3.327 1.648 1.00 1.01 C ATOM 910 CD GLN A 69 -1.446 3.995 2.223 1.00 1.49 C ATOM 911 OE1 GLN A 69 -1.743 5.149 1.915 1.00 2.11 O ATOM 912 NE2 GLN A 69 -2.169 3.278 3.066 1.00 2.22 N ATOM 0 H GLN A 69 2.052 5.003 0.680 1.00 0.00 H new ATOM 0 HA GLN A 69 0.609 5.606 3.131 1.00 0.00 H new ATOM 0 HB2 GLN A 69 1.866 3.014 2.047 1.00 0.03 H new ATOM 0 HB3 GLN A 69 0.864 3.096 3.483 1.00 0.03 H new ATOM 0 HG2 GLN A 69 -0.030 3.714 0.646 1.00 1.01 H new ATOM 0 HG3 GLN A 69 -0.398 2.258 1.548 1.00 1.01 H new ATOM 0 HE21 GLN A 69 -1.889 2.324 3.295 1.00 2.22 H new ATOM 0 HE22 GLN A 69 -3.007 3.678 3.487 1.00 2.22 H new ATOM 921 N SER A 70 3.665 5.694 3.225 1.00 0.00 N ATOM 922 CA SER A 70 4.875 5.843 4.045 1.00 0.00 C ATOM 923 C SER A 70 4.819 6.859 5.155 1.00 0.00 C ATOM 924 O SER A 70 5.677 6.869 6.047 1.00 0.00 O ATOM 925 CB SER A 70 6.079 6.146 3.150 1.00 0.02 C ATOM 926 OG SER A 70 5.977 7.429 2.555 1.00 1.27 O ATOM 0 H SER A 70 3.754 6.088 2.288 1.00 0.00 H new ATOM 0 HA SER A 70 4.967 4.882 4.551 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.994 6.089 3.739 1.00 0.02 H new ATOM 0 HB3 SER A 70 6.154 5.388 2.371 1.00 0.02 H new ATOM 0 HG SER A 70 5.339 7.395 1.812 1.00 1.27 H new ATOM 932 N GLY A 71 3.829 7.736 5.090 1.00 0.04 N ATOM 933 CA GLY A 71 3.711 8.782 6.075 1.00 0.08 C ATOM 934 C GLY A 71 2.592 8.523 7.051 1.00 0.99 C ATOM 935 O GLY A 71 1.504 8.097 6.658 1.00 1.78 O ATOM 0 H GLY A 71 3.106 7.739 4.371 1.00 0.04 H new ATOM 0 HA2 GLY A 71 4.651 8.874 6.619 1.00 0.08 H new ATOM 0 HA3 GLY A 71 3.539 9.734 5.573 1.00 0.08 H new