USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 399 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 24 SER OG : rot -84:sc= 0.152 USER MOD Set 1.2: A 25 HIS :FLIP no HE2:sc= 0.033 F(o=-0.38,f=0.19) USER MOD Set 2.1: A 22 LYS NZ :NH3+ -161:sc= 0.109 (180deg=-0.378) USER MOD Set 2.2: A 26 GLN : amide:sc= -0.22 K(o=-0.11,f=-1.9) USER MOD Single : A 12 SER OG : rot 33:sc= 0.0885 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -2.3 K(o=-2.3,f=-3!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 86:sc= 0.0918 USER MOD Single : A 36 HIS : no HD1:sc= -0.0171 X(o=-0.017,f=-0.37) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.44) USER MOD Single : A 42 LYS NZ :NH3+ -148:sc= 0.552 (180deg=0.13) USER MOD Single : A 44 THR OG1 : rot -151:sc= -0.631 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 GLN :FLIP amide:sc= -0.828 F(o=-2.4!,f=-0.83) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 181 N SER A 12 8.092 0.444 -8.306 1.00 61.44 N ATOM 182 CA SER A 12 8.213 1.590 -9.241 1.00 13.34 C ATOM 183 C SER A 12 7.896 2.918 -8.528 1.00 3.14 C ATOM 184 O SER A 12 7.078 2.931 -7.614 1.00 4.43 O ATOM 185 CB SER A 12 7.266 1.388 -10.444 1.00 50.12 C ATOM 186 OG SER A 12 7.544 0.171 -11.115 1.00 2.53 O ATOM 0 HA SER A 12 9.241 1.637 -9.599 1.00 13.34 H new ATOM 0 HB2 SER A 12 6.232 1.389 -10.100 1.00 50.12 H new ATOM 0 HB3 SER A 12 7.372 2.222 -11.138 1.00 50.12 H new ATOM 0 HG SER A 12 7.845 -0.499 -10.466 1.00 2.53 H new ATOM 192 N HIS A 13 8.538 4.025 -8.963 1.00 24.33 N ATOM 193 CA HIS A 13 8.362 5.362 -8.342 1.00 14.12 C ATOM 194 C HIS A 13 6.890 5.831 -8.419 1.00 55.12 C ATOM 195 O HIS A 13 6.330 6.274 -7.418 1.00 13.43 O ATOM 196 CB HIS A 13 9.311 6.401 -9.003 1.00 61.35 C ATOM 197 CG HIS A 13 9.234 7.787 -8.404 1.00 70.41 C ATOM 198 ND1 HIS A 13 9.781 8.112 -7.184 1.00 63.22 N ATOM 199 CD2 HIS A 13 8.646 8.927 -8.855 1.00 0.11 C ATOM 200 CE1 HIS A 13 9.536 9.375 -6.912 1.00 43.12 C ATOM 201 NE2 HIS A 13 8.850 9.891 -7.908 1.00 0.45 N ATOM 0 H HIS A 13 9.189 4.020 -9.748 1.00 24.33 H new ATOM 0 HA HIS A 13 8.625 5.278 -7.287 1.00 14.12 H new ATOM 0 HB2 HIS A 13 10.337 6.040 -8.923 1.00 61.35 H new ATOM 0 HB3 HIS A 13 9.077 6.464 -10.066 1.00 61.35 H new ATOM 0 HD2 HIS A 13 8.116 9.048 -9.788 1.00 0.11 H new ATOM 0 HE1 HIS A 13 9.846 9.900 -6.021 1.00 43.12 H new ATOM 0 HE2 HIS A 13 8.523 10.855 -7.965 1.00 0.45 H new ATOM 210 N THR A 14 6.274 5.682 -9.613 1.00 14.13 N ATOM 211 CA THR A 14 4.860 6.056 -9.856 1.00 11.44 C ATOM 212 C THR A 14 3.898 5.182 -9.017 1.00 3.23 C ATOM 213 O THR A 14 2.862 5.653 -8.540 1.00 24.31 O ATOM 214 CB THR A 14 4.502 5.924 -11.375 1.00 14.40 C ATOM 215 OG1 THR A 14 5.444 6.678 -12.154 1.00 33.43 O ATOM 216 CG2 THR A 14 3.077 6.425 -11.691 1.00 34.12 C ATOM 0 H THR A 14 6.741 5.300 -10.435 1.00 14.13 H new ATOM 0 HA THR A 14 4.741 7.096 -9.552 1.00 11.44 H new ATOM 0 HB THR A 14 4.546 4.865 -11.628 1.00 14.40 H new ATOM 0 HG1 THR A 14 5.223 6.595 -13.105 1.00 33.43 H new ATOM 0 HG21 THR A 14 2.879 6.311 -12.757 1.00 34.12 H new ATOM 0 HG22 THR A 14 2.352 5.842 -11.123 1.00 34.12 H new ATOM 0 HG23 THR A 14 2.992 7.476 -11.416 1.00 34.12 H new ATOM 224 N GLN A 15 4.282 3.912 -8.834 1.00 43.05 N ATOM 225 CA GLN A 15 3.532 2.943 -8.020 1.00 34.04 C ATOM 226 C GLN A 15 3.562 3.313 -6.514 1.00 10.42 C ATOM 227 O GLN A 15 2.542 3.201 -5.831 1.00 44.22 O ATOM 228 CB GLN A 15 4.117 1.535 -8.263 1.00 64.42 C ATOM 229 CG GLN A 15 3.486 0.413 -7.435 1.00 41.44 C ATOM 230 CD GLN A 15 4.033 -0.945 -7.828 1.00 14.53 C ATOM 231 OE1 GLN A 15 5.042 -1.383 -7.319 1.00 22.22 O ATOM 232 NE2 GLN A 15 3.385 -1.615 -8.744 1.00 41.32 N ATOM 0 H GLN A 15 5.129 3.524 -9.250 1.00 43.05 H new ATOM 0 HA GLN A 15 2.484 2.960 -8.320 1.00 34.04 H new ATOM 0 HB2 GLN A 15 4.006 1.291 -9.320 1.00 64.42 H new ATOM 0 HB3 GLN A 15 5.186 1.562 -8.053 1.00 64.42 H new ATOM 0 HG2 GLN A 15 3.676 0.590 -6.376 1.00 41.44 H new ATOM 0 HG3 GLN A 15 2.405 0.424 -7.571 1.00 41.44 H new ATOM 0 HE21 GLN A 15 2.538 -1.225 -9.158 1.00 41.32 H new ATOM 0 HE22 GLN A 15 3.726 -2.528 -9.045 1.00 41.32 H new ATOM 241 N VAL A 16 4.741 3.751 -6.012 1.00 31.32 N ATOM 242 CA VAL A 16 4.893 4.248 -4.621 1.00 75.10 C ATOM 243 C VAL A 16 4.068 5.540 -4.400 1.00 70.22 C ATOM 244 O VAL A 16 3.533 5.747 -3.313 1.00 42.43 O ATOM 245 CB VAL A 16 6.409 4.481 -4.233 1.00 43.32 C ATOM 246 CG1 VAL A 16 6.559 5.073 -2.803 1.00 53.22 C ATOM 247 CG2 VAL A 16 7.224 3.165 -4.369 1.00 13.22 C ATOM 0 H VAL A 16 5.606 3.771 -6.552 1.00 31.32 H new ATOM 0 HA VAL A 16 4.505 3.471 -3.962 1.00 75.10 H new ATOM 0 HB VAL A 16 6.811 5.213 -4.933 1.00 43.32 H new ATOM 0 HG11 VAL A 16 7.616 5.217 -2.578 1.00 53.22 H new ATOM 0 HG12 VAL A 16 6.043 6.032 -2.750 1.00 53.22 H new ATOM 0 HG13 VAL A 16 6.124 4.386 -2.077 1.00 53.22 H new ATOM 0 HG21 VAL A 16 8.263 3.351 -4.097 1.00 13.22 H new ATOM 0 HG22 VAL A 16 6.805 2.408 -3.706 1.00 13.22 H new ATOM 0 HG23 VAL A 16 7.176 2.812 -5.399 1.00 13.22 H new ATOM 257 N ILE A 17 3.948 6.385 -5.450 1.00 25.02 N ATOM 258 CA ILE A 17 3.046 7.563 -5.440 1.00 53.23 C ATOM 259 C ILE A 17 1.590 7.119 -5.157 1.00 43.21 C ATOM 260 O ILE A 17 0.924 7.688 -4.296 1.00 14.41 O ATOM 261 CB ILE A 17 3.100 8.365 -6.803 1.00 53.12 C ATOM 262 CG1 ILE A 17 4.546 8.886 -7.089 1.00 23.44 C ATOM 263 CG2 ILE A 17 2.080 9.535 -6.822 1.00 21.13 C ATOM 264 CD1 ILE A 17 4.726 9.574 -8.435 1.00 14.32 C ATOM 0 H ILE A 17 4.468 6.273 -6.321 1.00 25.02 H new ATOM 0 HA ILE A 17 3.391 8.227 -4.647 1.00 53.23 H new ATOM 0 HB ILE A 17 2.821 7.673 -7.598 1.00 53.12 H new ATOM 0 HG12 ILE A 17 4.827 9.584 -6.300 1.00 23.44 H new ATOM 0 HG13 ILE A 17 5.237 8.045 -7.032 1.00 23.44 H new ATOM 0 HG21 ILE A 17 2.148 10.061 -7.774 1.00 21.13 H new ATOM 0 HG22 ILE A 17 1.072 9.141 -6.696 1.00 21.13 H new ATOM 0 HG23 ILE A 17 2.303 10.226 -6.009 1.00 21.13 H new ATOM 0 HD11 ILE A 17 5.761 9.900 -8.541 1.00 14.32 H new ATOM 0 HD12 ILE A 17 4.481 8.876 -9.236 1.00 14.32 H new ATOM 0 HD13 ILE A 17 4.065 10.439 -8.493 1.00 14.32 H new ATOM 276 N GLU A 18 1.138 6.064 -5.871 1.00 60.31 N ATOM 277 CA GLU A 18 -0.220 5.483 -5.715 1.00 3.24 C ATOM 278 C GLU A 18 -0.440 4.889 -4.299 1.00 61.31 C ATOM 279 O GLU A 18 -1.517 5.041 -3.705 1.00 4.34 O ATOM 280 CB GLU A 18 -0.448 4.391 -6.791 1.00 21.21 C ATOM 281 CG GLU A 18 -0.290 4.875 -8.250 1.00 75.33 C ATOM 282 CD GLU A 18 -1.315 5.949 -8.660 1.00 62.13 C ATOM 283 OE1 GLU A 18 -2.479 5.592 -8.943 1.00 13.33 O ATOM 284 OE2 GLU A 18 -0.968 7.148 -8.708 1.00 22.25 O ATOM 0 H GLU A 18 1.704 5.588 -6.574 1.00 60.31 H new ATOM 0 HA GLU A 18 -0.943 6.288 -5.846 1.00 3.24 H new ATOM 0 HB2 GLU A 18 0.254 3.576 -6.616 1.00 21.21 H new ATOM 0 HB3 GLU A 18 -1.450 3.981 -6.666 1.00 21.21 H new ATOM 0 HG2 GLU A 18 0.715 5.275 -8.384 1.00 75.33 H new ATOM 0 HG3 GLU A 18 -0.385 4.020 -8.919 1.00 75.33 H new ATOM 291 N LEU A 19 0.597 4.202 -3.788 1.00 21.14 N ATOM 292 CA LEU A 19 0.643 3.696 -2.400 1.00 45.15 C ATOM 293 C LEU A 19 0.509 4.864 -1.371 1.00 21.21 C ATOM 294 O LEU A 19 -0.202 4.734 -0.371 1.00 42.04 O ATOM 295 CB LEU A 19 1.974 2.914 -2.188 1.00 53.23 C ATOM 296 CG LEU A 19 2.109 1.535 -2.924 1.00 12.30 C ATOM 297 CD1 LEU A 19 3.574 1.042 -2.958 1.00 11.33 C ATOM 298 CD2 LEU A 19 1.191 0.470 -2.281 1.00 40.42 C ATOM 0 H LEU A 19 1.433 3.980 -4.328 1.00 21.14 H new ATOM 0 HA LEU A 19 -0.199 3.024 -2.235 1.00 45.15 H new ATOM 0 HB2 LEU A 19 2.798 3.552 -2.508 1.00 53.23 H new ATOM 0 HB3 LEU A 19 2.101 2.742 -1.119 1.00 53.23 H new ATOM 0 HG LEU A 19 1.789 1.689 -3.955 1.00 12.30 H new ATOM 0 HD11 LEU A 19 3.624 0.084 -3.476 1.00 11.33 H new ATOM 0 HD12 LEU A 19 4.191 1.771 -3.483 1.00 11.33 H new ATOM 0 HD13 LEU A 19 3.941 0.922 -1.939 1.00 11.33 H new ATOM 0 HD21 LEU A 19 1.305 -0.476 -2.811 1.00 40.42 H new ATOM 0 HD22 LEU A 19 1.467 0.336 -1.235 1.00 40.42 H new ATOM 0 HD23 LEU A 19 0.154 0.798 -2.343 1.00 40.42 H new ATOM 310 N GLU A 20 1.184 6.010 -1.652 1.00 64.30 N ATOM 311 CA GLU A 20 1.163 7.221 -0.785 1.00 1.13 C ATOM 312 C GLU A 20 -0.171 7.998 -0.887 1.00 60.41 C ATOM 313 O GLU A 20 -0.550 8.695 0.055 1.00 51.45 O ATOM 314 CB GLU A 20 2.367 8.159 -1.104 1.00 43.14 C ATOM 315 CG GLU A 20 3.737 7.571 -0.700 1.00 3.12 C ATOM 316 CD GLU A 20 4.932 8.493 -0.981 1.00 40.41 C ATOM 317 OE1 GLU A 20 5.448 8.495 -2.117 1.00 62.40 O ATOM 318 OE2 GLU A 20 5.368 9.217 -0.055 1.00 35.40 O ATOM 0 H GLU A 20 1.759 6.121 -2.487 1.00 64.30 H new ATOM 0 HA GLU A 20 1.255 6.870 0.243 1.00 1.13 H new ATOM 0 HB2 GLU A 20 2.375 8.374 -2.172 1.00 43.14 H new ATOM 0 HB3 GLU A 20 2.223 9.108 -0.588 1.00 43.14 H new ATOM 0 HG2 GLU A 20 3.718 7.336 0.364 1.00 3.12 H new ATOM 0 HG3 GLU A 20 3.886 6.631 -1.232 1.00 3.12 H new ATOM 325 N ARG A 21 -0.874 7.885 -2.035 1.00 31.13 N ATOM 326 CA ARG A 21 -2.248 8.431 -2.201 1.00 20.00 C ATOM 327 C ARG A 21 -3.223 7.778 -1.198 1.00 31.35 C ATOM 328 O ARG A 21 -4.137 8.429 -0.678 1.00 52.42 O ATOM 329 CB ARG A 21 -2.757 8.214 -3.653 1.00 52.32 C ATOM 330 CG ARG A 21 -1.946 8.973 -4.720 1.00 11.50 C ATOM 331 CD ARG A 21 -2.400 8.659 -6.155 1.00 40.31 C ATOM 332 NE ARG A 21 -3.787 9.071 -6.411 1.00 11.44 N ATOM 333 CZ ARG A 21 -4.485 8.775 -7.488 1.00 13.11 C ATOM 334 NH1 ARG A 21 -3.997 8.033 -8.438 1.00 20.44 N ATOM 335 NH2 ARG A 21 -5.684 9.236 -7.594 1.00 21.24 N ATOM 0 H ARG A 21 -0.514 7.419 -2.868 1.00 31.13 H new ATOM 0 HA ARG A 21 -2.207 9.502 -2.002 1.00 20.00 H new ATOM 0 HB2 ARG A 21 -2.731 7.148 -3.881 1.00 52.32 H new ATOM 0 HB3 ARG A 21 -3.799 8.527 -3.713 1.00 52.32 H new ATOM 0 HG2 ARG A 21 -2.036 10.045 -4.543 1.00 11.50 H new ATOM 0 HG3 ARG A 21 -0.891 8.720 -4.615 1.00 11.50 H new ATOM 0 HD2 ARG A 21 -1.739 9.163 -6.860 1.00 40.31 H new ATOM 0 HD3 ARG A 21 -2.303 7.589 -6.337 1.00 40.31 H new ATOM 0 HE ARG A 21 -4.248 9.633 -5.695 1.00 11.44 H new ATOM 0 HH11 ARG A 21 -3.050 7.663 -8.361 1.00 20.44 H new ATOM 0 HH12 ARG A 21 -4.562 7.821 -9.260 1.00 20.44 H new ATOM 0 HH21 ARG A 21 -6.074 9.817 -6.852 1.00 21.24 H new ATOM 0 HH22 ARG A 21 -6.243 9.019 -8.420 1.00 21.24 H new ATOM 349 N LYS A 22 -3.007 6.480 -0.942 1.00 2.45 N ATOM 350 CA LYS A 22 -3.813 5.694 0.008 1.00 53.41 C ATOM 351 C LYS A 22 -3.307 5.905 1.466 1.00 35.32 C ATOM 352 O LYS A 22 -4.110 6.004 2.405 1.00 30.04 O ATOM 353 CB LYS A 22 -3.750 4.194 -0.405 1.00 10.32 C ATOM 354 CG LYS A 22 -4.882 3.312 0.163 1.00 53.04 C ATOM 355 CD LYS A 22 -6.274 3.699 -0.393 1.00 65.44 C ATOM 356 CE LYS A 22 -7.397 2.761 0.093 1.00 43.33 C ATOM 357 NZ LYS A 22 -7.621 2.843 1.556 1.00 34.33 N ATOM 0 H LYS A 22 -2.265 5.942 -1.389 1.00 2.45 H new ATOM 0 HA LYS A 22 -4.850 6.028 -0.021 1.00 53.41 H new ATOM 0 HB2 LYS A 22 -3.772 4.131 -1.493 1.00 10.32 H new ATOM 0 HB3 LYS A 22 -2.793 3.784 -0.082 1.00 10.32 H new ATOM 0 HG2 LYS A 22 -4.678 2.268 -0.074 1.00 53.04 H new ATOM 0 HG3 LYS A 22 -4.893 3.396 1.250 1.00 53.04 H new ATOM 0 HD2 LYS A 22 -6.507 4.721 -0.095 1.00 65.44 H new ATOM 0 HD3 LYS A 22 -6.241 3.684 -1.482 1.00 65.44 H new ATOM 0 HE2 LYS A 22 -8.322 3.010 -0.426 1.00 43.33 H new ATOM 0 HE3 LYS A 22 -7.148 1.734 -0.175 1.00 43.33 H new ATOM 0 HZ1 LYS A 22 -8.133 1.996 1.877 1.00 34.33 H new ATOM 0 HZ2 LYS A 22 -6.705 2.900 2.045 1.00 34.33 H new ATOM 0 HZ3 LYS A 22 -8.183 3.691 1.774 1.00 34.33 H new ATOM 371 N PHE A 23 -1.968 6.005 1.611 1.00 70.42 N ATOM 372 CA PHE A 23 -1.277 6.182 2.914 1.00 61.05 C ATOM 373 C PHE A 23 -1.591 7.551 3.573 1.00 52.54 C ATOM 374 O PHE A 23 -1.711 7.650 4.797 1.00 31.10 O ATOM 375 CB PHE A 23 0.253 6.015 2.705 1.00 63.23 C ATOM 376 CG PHE A 23 1.095 5.991 3.984 1.00 70.12 C ATOM 377 CD1 PHE A 23 1.075 4.883 4.834 1.00 60.33 C ATOM 378 CD2 PHE A 23 1.916 7.065 4.336 1.00 11.11 C ATOM 379 CE1 PHE A 23 1.841 4.849 5.984 1.00 44.43 C ATOM 380 CE2 PHE A 23 2.685 7.027 5.483 1.00 51.01 C ATOM 381 CZ PHE A 23 2.647 5.921 6.310 1.00 32.34 C ATOM 0 H PHE A 23 -1.326 5.965 0.819 1.00 70.42 H new ATOM 0 HA PHE A 23 -1.647 5.418 3.598 1.00 61.05 H new ATOM 0 HB2 PHE A 23 0.428 5.089 2.158 1.00 63.23 H new ATOM 0 HB3 PHE A 23 0.607 6.830 2.073 1.00 63.23 H new ATOM 0 HD1 PHE A 23 0.450 4.037 4.588 1.00 60.33 H new ATOM 0 HD2 PHE A 23 1.950 7.938 3.702 1.00 11.11 H new ATOM 0 HE1 PHE A 23 1.809 3.983 6.628 1.00 44.43 H new ATOM 0 HE2 PHE A 23 3.318 7.865 5.734 1.00 51.01 H new ATOM 0 HZ PHE A 23 3.246 5.895 7.208 1.00 32.34 H new ATOM 391 N SER A 24 -1.702 8.603 2.746 1.00 41.24 N ATOM 392 CA SER A 24 -2.054 9.969 3.200 1.00 53.14 C ATOM 393 C SER A 24 -3.476 10.050 3.782 1.00 4.14 C ATOM 394 O SER A 24 -3.754 10.893 4.641 1.00 13.13 O ATOM 395 CB SER A 24 -1.916 10.970 2.031 1.00 15.42 C ATOM 396 OG SER A 24 -2.773 10.630 0.951 1.00 34.34 O ATOM 0 H SER A 24 -1.551 8.536 1.740 1.00 41.24 H new ATOM 0 HA SER A 24 -1.358 10.227 3.998 1.00 53.14 H new ATOM 0 HB2 SER A 24 -2.152 11.975 2.381 1.00 15.42 H new ATOM 0 HB3 SER A 24 -0.882 10.987 1.685 1.00 15.42 H new ATOM 0 HG SER A 24 -2.338 9.957 0.387 1.00 34.34 H new ATOM 402 N HIS A 25 -4.381 9.184 3.300 1.00 62.51 N ATOM 403 CA HIS A 25 -5.767 9.100 3.813 1.00 11.34 C ATOM 404 C HIS A 25 -5.842 8.177 5.055 1.00 42.20 C ATOM 405 O HIS A 25 -6.618 8.432 5.981 1.00 54.55 O ATOM 406 CB HIS A 25 -6.712 8.590 2.697 1.00 41.34 C ATOM 407 CG HIS A 25 -6.904 9.539 1.534 1.00 63.22 C ATOM 408 ND1 HIS A 25 -6.045 10.380 0.905 1.00 33.52 N flip ATOM 409 CD2 HIS A 25 -8.102 9.674 0.868 1.00 20.41 C flip ATOM 410 CE1 HIS A 25 -6.738 10.985 -0.108 1.00 2.02 C flip ATOM 411 NE2 HIS A 25 -7.972 10.546 -0.107 1.00 33.34 N flip ATOM 0 H HIS A 25 -4.180 8.524 2.549 1.00 62.51 H new ATOM 0 HA HIS A 25 -6.086 10.097 4.118 1.00 11.34 H new ATOM 0 HB2 HIS A 25 -6.322 7.647 2.315 1.00 41.34 H new ATOM 0 HB3 HIS A 25 -7.686 8.377 3.137 1.00 41.34 H new ATOM 0 HD1 HIS A 25 -5.065 10.533 1.143 1.00 33.52 H new ATOM 0 HD2 HIS A 25 -9.011 9.143 1.110 1.00 20.41 H new ATOM 0 HE1 HIS A 25 -6.332 11.709 -0.799 1.00 2.02 H new ATOM 420 N GLN A 26 -5.030 7.103 5.050 1.00 20.34 N ATOM 421 CA GLN A 26 -4.940 6.149 6.176 1.00 30.23 C ATOM 422 C GLN A 26 -3.562 5.437 6.180 1.00 52.13 C ATOM 423 O GLN A 26 -3.102 4.922 5.157 1.00 34.10 O ATOM 424 CB GLN A 26 -6.101 5.119 6.113 1.00 2.10 C ATOM 425 CG GLN A 26 -6.110 4.228 4.859 1.00 12.44 C ATOM 426 CD GLN A 26 -7.374 3.390 4.728 1.00 11.25 C ATOM 427 OE1 GLN A 26 -8.344 3.806 4.109 1.00 70.14 O ATOM 428 NE2 GLN A 26 -7.378 2.213 5.306 1.00 14.44 N ATOM 0 H GLN A 26 -4.418 6.871 4.268 1.00 20.34 H new ATOM 0 HA GLN A 26 -5.033 6.705 7.109 1.00 30.23 H new ATOM 0 HB2 GLN A 26 -6.048 4.480 6.994 1.00 2.10 H new ATOM 0 HB3 GLN A 26 -7.048 5.657 6.165 1.00 2.10 H new ATOM 0 HG2 GLN A 26 -6.005 4.856 3.974 1.00 12.44 H new ATOM 0 HG3 GLN A 26 -5.244 3.566 4.885 1.00 12.44 H new ATOM 0 HE21 GLN A 26 -6.555 1.892 5.815 1.00 14.44 H new ATOM 0 HE22 GLN A 26 -8.204 1.618 5.246 1.00 14.44 H new ATOM 437 N LYS A 27 -2.927 5.402 7.356 1.00 42.42 N ATOM 438 CA LYS A 27 -1.561 4.864 7.537 1.00 14.24 C ATOM 439 C LYS A 27 -1.533 3.315 7.509 1.00 45.30 C ATOM 440 O LYS A 27 -0.481 2.707 7.300 1.00 22.22 O ATOM 441 CB LYS A 27 -0.985 5.415 8.869 1.00 71.33 C ATOM 442 CG LYS A 27 -0.949 6.964 8.932 1.00 74.25 C ATOM 443 CD LYS A 27 -0.099 7.596 7.795 1.00 31.34 C ATOM 444 CE LYS A 27 -0.219 9.129 7.708 1.00 72.33 C ATOM 445 NZ LYS A 27 0.235 9.808 8.944 1.00 34.11 N ATOM 0 H LYS A 27 -3.344 5.747 8.220 1.00 42.42 H new ATOM 0 HA LYS A 27 -0.940 5.191 6.703 1.00 14.24 H new ATOM 0 HB2 LYS A 27 -1.584 5.039 9.698 1.00 71.33 H new ATOM 0 HB3 LYS A 27 0.025 5.030 9.006 1.00 71.33 H new ATOM 0 HG2 LYS A 27 -1.967 7.349 8.874 1.00 74.25 H new ATOM 0 HG3 LYS A 27 -0.545 7.274 9.896 1.00 74.25 H new ATOM 0 HD2 LYS A 27 0.947 7.331 7.946 1.00 31.34 H new ATOM 0 HD3 LYS A 27 -0.403 7.162 6.842 1.00 31.34 H new ATOM 0 HE2 LYS A 27 0.369 9.488 6.864 1.00 72.33 H new ATOM 0 HE3 LYS A 27 -1.257 9.398 7.511 1.00 72.33 H new ATOM 0 HZ1 LYS A 27 0.133 10.837 8.832 1.00 34.11 H new ATOM 0 HZ2 LYS A 27 -0.342 9.488 9.748 1.00 34.11 H new ATOM 0 HZ3 LYS A 27 1.233 9.576 9.121 1.00 34.11 H new ATOM 459 N TYR A 28 -2.702 2.696 7.721 1.00 33.34 N ATOM 460 CA TYR A 28 -2.874 1.226 7.711 1.00 33.11 C ATOM 461 C TYR A 28 -4.210 0.841 7.039 1.00 74.33 C ATOM 462 O TYR A 28 -5.235 1.484 7.266 1.00 21.55 O ATOM 463 CB TYR A 28 -2.767 0.647 9.160 1.00 23.34 C ATOM 464 CG TYR A 28 -3.362 1.545 10.259 1.00 13.23 C ATOM 465 CD1 TYR A 28 -4.721 1.500 10.600 1.00 51.35 C ATOM 466 CD2 TYR A 28 -2.551 2.442 10.968 1.00 22.42 C ATOM 467 CE1 TYR A 28 -5.240 2.316 11.591 1.00 24.03 C ATOM 468 CE2 TYR A 28 -3.067 3.255 11.953 1.00 31.13 C ATOM 469 CZ TYR A 28 -4.410 3.186 12.266 1.00 41.20 C ATOM 470 OH TYR A 28 -4.931 3.997 13.255 1.00 21.22 O ATOM 0 H TYR A 28 -3.568 3.202 7.907 1.00 33.34 H new ATOM 0 HA TYR A 28 -2.070 0.784 7.122 1.00 33.11 H new ATOM 0 HB2 TYR A 28 -3.270 -0.319 9.188 1.00 23.34 H new ATOM 0 HB3 TYR A 28 -1.716 0.466 9.387 1.00 23.34 H new ATOM 0 HD1 TYR A 28 -5.375 0.816 10.080 1.00 51.35 H new ATOM 0 HD2 TYR A 28 -1.497 2.497 10.737 1.00 22.42 H new ATOM 0 HE1 TYR A 28 -6.291 2.271 11.834 1.00 24.03 H new ATOM 0 HE2 TYR A 28 -2.423 3.944 12.479 1.00 31.13 H new ATOM 0 HH TYR A 28 -4.217 4.550 13.634 1.00 21.22 H new ATOM 480 N LEU A 29 -4.174 -0.210 6.198 1.00 34.33 N ATOM 481 CA LEU A 29 -5.351 -0.709 5.443 1.00 35.35 C ATOM 482 C LEU A 29 -6.056 -1.876 6.168 1.00 23.14 C ATOM 483 O LEU A 29 -5.517 -2.478 7.100 1.00 42.00 O ATOM 484 CB LEU A 29 -4.913 -1.186 4.024 1.00 41.42 C ATOM 485 CG LEU A 29 -4.199 -0.131 3.124 1.00 22.43 C ATOM 486 CD1 LEU A 29 -3.924 -0.687 1.710 1.00 13.34 C ATOM 487 CD2 LEU A 29 -5.003 1.180 3.055 1.00 42.35 C ATOM 0 H LEU A 29 -3.324 -0.744 6.019 1.00 34.33 H new ATOM 0 HA LEU A 29 -6.055 0.119 5.365 1.00 35.35 H new ATOM 0 HB2 LEU A 29 -4.247 -2.040 4.142 1.00 41.42 H new ATOM 0 HB3 LEU A 29 -5.797 -1.542 3.496 1.00 41.42 H new ATOM 0 HG LEU A 29 -3.236 0.091 3.584 1.00 22.43 H new ATOM 0 HD11 LEU A 29 -3.426 0.075 1.110 1.00 13.34 H new ATOM 0 HD12 LEU A 29 -3.285 -1.567 1.783 1.00 13.34 H new ATOM 0 HD13 LEU A 29 -4.867 -0.962 1.237 1.00 13.34 H new ATOM 0 HD21 LEU A 29 -4.479 1.895 2.420 1.00 42.35 H new ATOM 0 HD22 LEU A 29 -5.990 0.980 2.638 1.00 42.35 H new ATOM 0 HD23 LEU A 29 -5.110 1.595 4.057 1.00 42.35 H new ATOM 499 N SER A 30 -7.275 -2.183 5.704 1.00 24.12 N ATOM 500 CA SER A 30 -7.976 -3.442 6.034 1.00 71.43 C ATOM 501 C SER A 30 -7.584 -4.502 4.988 1.00 23.33 C ATOM 502 O SER A 30 -7.059 -4.153 3.930 1.00 41.30 O ATOM 503 CB SER A 30 -9.508 -3.222 6.029 1.00 11.53 C ATOM 504 OG SER A 30 -9.887 -2.213 6.954 1.00 45.42 O ATOM 0 H SER A 30 -7.807 -1.568 5.088 1.00 24.12 H new ATOM 0 HA SER A 30 -7.689 -3.778 7.030 1.00 71.43 H new ATOM 0 HB2 SER A 30 -9.834 -2.941 5.027 1.00 11.53 H new ATOM 0 HB3 SER A 30 -10.013 -4.155 6.279 1.00 11.53 H new ATOM 0 HG SER A 30 -9.811 -1.334 6.528 1.00 45.42 H new ATOM 510 N ALA A 31 -7.837 -5.792 5.282 1.00 1.23 N ATOM 511 CA ALA A 31 -7.536 -6.914 4.347 1.00 35.03 C ATOM 512 C ALA A 31 -8.203 -6.740 2.938 1.00 11.02 C ATOM 513 O ALA A 31 -7.527 -6.968 1.924 1.00 54.12 O ATOM 514 CB ALA A 31 -7.901 -8.272 4.988 1.00 15.41 C ATOM 0 H ALA A 31 -8.252 -6.093 6.164 1.00 1.23 H new ATOM 0 HA ALA A 31 -6.461 -6.895 4.168 1.00 35.03 H new ATOM 0 HB1 ALA A 31 -7.674 -9.077 4.289 1.00 15.41 H new ATOM 0 HB2 ALA A 31 -7.323 -8.410 5.902 1.00 15.41 H new ATOM 0 HB3 ALA A 31 -8.965 -8.288 5.226 1.00 15.41 H new ATOM 520 N PRO A 32 -9.530 -6.332 2.829 1.00 52.23 N ATOM 521 CA PRO A 32 -10.147 -5.991 1.516 1.00 75.44 C ATOM 522 C PRO A 32 -9.424 -4.845 0.762 1.00 11.02 C ATOM 523 O PRO A 32 -9.222 -4.941 -0.449 1.00 22.54 O ATOM 524 CB PRO A 32 -11.595 -5.574 1.893 1.00 3.30 C ATOM 525 CG PRO A 32 -11.863 -6.252 3.198 1.00 62.01 C ATOM 526 CD PRO A 32 -10.542 -6.254 3.927 1.00 53.02 C ATOM 0 HA PRO A 32 -10.091 -6.833 0.826 1.00 75.44 H new ATOM 0 HB2 PRO A 32 -11.683 -4.491 1.985 1.00 3.30 H new ATOM 0 HB3 PRO A 32 -12.308 -5.888 1.131 1.00 3.30 H new ATOM 0 HG2 PRO A 32 -12.625 -5.720 3.768 1.00 62.01 H new ATOM 0 HG3 PRO A 32 -12.229 -7.267 3.045 1.00 62.01 H new ATOM 0 HD2 PRO A 32 -10.414 -5.352 4.526 1.00 53.02 H new ATOM 0 HD3 PRO A 32 -10.461 -7.102 4.607 1.00 53.02 H new ATOM 534 N GLU A 33 -9.032 -3.780 1.501 1.00 65.35 N ATOM 535 CA GLU A 33 -8.355 -2.576 0.927 1.00 25.41 C ATOM 536 C GLU A 33 -6.919 -2.884 0.447 1.00 62.23 C ATOM 537 O GLU A 33 -6.438 -2.300 -0.530 1.00 54.12 O ATOM 538 CB GLU A 33 -8.281 -1.442 1.981 1.00 2.41 C ATOM 539 CG GLU A 33 -9.630 -1.038 2.586 1.00 51.33 C ATOM 540 CD GLU A 33 -9.490 0.140 3.554 1.00 25.40 C ATOM 541 OE1 GLU A 33 -9.266 -0.085 4.759 1.00 10.21 O ATOM 542 OE2 GLU A 33 -9.554 1.292 3.104 1.00 55.01 O ATOM 0 H GLU A 33 -9.172 -3.724 2.510 1.00 65.35 H new ATOM 0 HA GLU A 33 -8.952 -2.266 0.070 1.00 25.41 H new ATOM 0 HB2 GLU A 33 -7.617 -1.756 2.786 1.00 2.41 H new ATOM 0 HB3 GLU A 33 -7.829 -0.565 1.519 1.00 2.41 H new ATOM 0 HG2 GLU A 33 -10.321 -0.771 1.787 1.00 51.33 H new ATOM 0 HG3 GLU A 33 -10.063 -1.890 3.111 1.00 51.33 H new ATOM 549 N ARG A 34 -6.254 -3.787 1.179 1.00 14.45 N ATOM 550 CA ARG A 34 -4.879 -4.240 0.897 1.00 11.32 C ATOM 551 C ARG A 34 -4.824 -5.020 -0.441 1.00 73.34 C ATOM 552 O ARG A 34 -3.932 -4.806 -1.264 1.00 34.22 O ATOM 553 CB ARG A 34 -4.407 -5.113 2.088 1.00 51.45 C ATOM 554 CG ARG A 34 -2.961 -5.640 2.005 1.00 53.02 C ATOM 555 CD ARG A 34 -2.614 -6.558 3.193 1.00 2.43 C ATOM 556 NE ARG A 34 -3.500 -7.736 3.240 1.00 11.03 N ATOM 557 CZ ARG A 34 -3.870 -8.380 4.331 1.00 63.13 C ATOM 558 NH1 ARG A 34 -3.441 -8.040 5.509 1.00 34.40 N ATOM 559 NH2 ARG A 34 -4.679 -9.379 4.224 1.00 65.33 N ATOM 0 H ARG A 34 -6.661 -4.234 2.000 1.00 14.45 H new ATOM 0 HA ARG A 34 -4.212 -3.385 0.789 1.00 11.32 H new ATOM 0 HB2 ARG A 34 -4.509 -4.530 3.003 1.00 51.45 H new ATOM 0 HB3 ARG A 34 -5.080 -5.966 2.177 1.00 51.45 H new ATOM 0 HG2 ARG A 34 -2.827 -6.188 1.072 1.00 53.02 H new ATOM 0 HG3 ARG A 34 -2.269 -4.798 1.982 1.00 53.02 H new ATOM 0 HD2 ARG A 34 -1.577 -6.884 3.112 1.00 2.43 H new ATOM 0 HD3 ARG A 34 -2.701 -5.998 4.124 1.00 2.43 H new ATOM 0 HE ARG A 34 -3.859 -8.084 2.351 1.00 11.03 H new ATOM 0 HH11 ARG A 34 -2.799 -7.254 5.611 1.00 34.40 H new ATOM 0 HH12 ARG A 34 -3.746 -8.559 6.332 1.00 34.40 H new ATOM 0 HH21 ARG A 34 -5.023 -9.661 3.306 1.00 65.33 H new ATOM 0 HH22 ARG A 34 -4.975 -9.887 5.057 1.00 65.33 H new ATOM 573 N ALA A 35 -5.823 -5.906 -0.635 1.00 24.03 N ATOM 574 CA ALA A 35 -6.021 -6.653 -1.896 1.00 23.52 C ATOM 575 C ALA A 35 -6.532 -5.735 -3.033 1.00 12.43 C ATOM 576 O ALA A 35 -6.180 -5.926 -4.202 1.00 74.53 O ATOM 577 CB ALA A 35 -6.999 -7.813 -1.657 1.00 0.42 C ATOM 0 H ALA A 35 -6.517 -6.124 0.080 1.00 24.03 H new ATOM 0 HA ALA A 35 -5.057 -7.050 -2.213 1.00 23.52 H new ATOM 0 HB1 ALA A 35 -7.145 -8.363 -2.586 1.00 0.42 H new ATOM 0 HB2 ALA A 35 -6.592 -8.482 -0.899 1.00 0.42 H new ATOM 0 HB3 ALA A 35 -7.956 -7.418 -1.316 1.00 0.42 H new ATOM 583 N HIS A 36 -7.375 -4.746 -2.664 1.00 43.52 N ATOM 584 CA HIS A 36 -7.942 -3.741 -3.596 1.00 0.42 C ATOM 585 C HIS A 36 -6.822 -2.885 -4.231 1.00 51.32 C ATOM 586 O HIS A 36 -6.873 -2.563 -5.415 1.00 71.15 O ATOM 587 CB HIS A 36 -8.951 -2.835 -2.833 1.00 42.45 C ATOM 588 CG HIS A 36 -9.662 -1.785 -3.657 1.00 51.24 C ATOM 589 ND1 HIS A 36 -9.071 -0.604 -4.057 1.00 74.32 N ATOM 590 CD2 HIS A 36 -10.926 -1.742 -4.149 1.00 34.05 C ATOM 591 CE1 HIS A 36 -9.932 0.108 -4.751 1.00 53.20 C ATOM 592 NE2 HIS A 36 -11.061 -0.558 -4.821 1.00 63.53 N ATOM 0 H HIS A 36 -7.686 -4.620 -1.701 1.00 43.52 H new ATOM 0 HA HIS A 36 -8.462 -4.262 -4.400 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -9.703 -3.474 -2.370 1.00 42.45 H new ATOM 0 HB3 HIS A 36 -8.418 -2.333 -2.025 1.00 42.45 H new ATOM 0 HD2 HIS A 36 -11.685 -2.502 -4.032 1.00 34.05 H new ATOM 0 HE1 HIS A 36 -9.742 1.077 -5.189 1.00 53.20 H new ATOM 0 HE2 HIS A 36 -11.905 -0.243 -5.300 1.00 63.53 H new ATOM 601 N LEU A 37 -5.817 -2.526 -3.419 1.00 43.50 N ATOM 602 CA LEU A 37 -4.656 -1.727 -3.867 1.00 1.54 C ATOM 603 C LEU A 37 -3.618 -2.612 -4.593 1.00 50.34 C ATOM 604 O LEU A 37 -3.004 -2.185 -5.584 1.00 62.31 O ATOM 605 CB LEU A 37 -4.024 -1.005 -2.646 1.00 33.00 C ATOM 606 CG LEU A 37 -2.884 0.027 -2.948 1.00 51.20 C ATOM 607 CD1 LEU A 37 -3.329 1.096 -3.974 1.00 63.02 C ATOM 608 CD2 LEU A 37 -2.387 0.695 -1.646 1.00 12.23 C ATOM 0 H LEU A 37 -5.782 -2.779 -2.432 1.00 43.50 H new ATOM 0 HA LEU A 37 -4.995 -0.978 -4.583 1.00 1.54 H new ATOM 0 HB2 LEU A 37 -4.818 -0.486 -2.109 1.00 33.00 H new ATOM 0 HB3 LEU A 37 -3.626 -1.763 -1.972 1.00 33.00 H new ATOM 0 HG LEU A 37 -2.057 -0.527 -3.392 1.00 51.20 H new ATOM 0 HD11 LEU A 37 -2.509 1.791 -4.154 1.00 63.02 H new ATOM 0 HD12 LEU A 37 -3.605 0.610 -4.910 1.00 63.02 H new ATOM 0 HD13 LEU A 37 -4.187 1.642 -3.582 1.00 63.02 H new ATOM 0 HD21 LEU A 37 -1.596 1.407 -1.881 1.00 12.23 H new ATOM 0 HD22 LEU A 37 -3.215 1.217 -1.166 1.00 12.23 H new ATOM 0 HD23 LEU A 37 -1.999 -0.068 -0.971 1.00 12.23 H new ATOM 620 N ALA A 38 -3.446 -3.855 -4.089 1.00 24.03 N ATOM 621 CA ALA A 38 -2.534 -4.859 -4.674 1.00 23.24 C ATOM 622 C ALA A 38 -2.865 -5.157 -6.154 1.00 41.25 C ATOM 623 O ALA A 38 -1.978 -5.114 -7.004 1.00 64.33 O ATOM 624 CB ALA A 38 -2.560 -6.155 -3.845 1.00 62.25 C ATOM 0 H ALA A 38 -3.939 -4.189 -3.261 1.00 24.03 H new ATOM 0 HA ALA A 38 -1.529 -4.438 -4.647 1.00 23.24 H new ATOM 0 HB1 ALA A 38 -1.883 -6.885 -4.289 1.00 62.25 H new ATOM 0 HB2 ALA A 38 -2.243 -5.940 -2.824 1.00 62.25 H new ATOM 0 HB3 ALA A 38 -3.572 -6.559 -3.834 1.00 62.25 H new ATOM 630 N LYS A 39 -4.149 -5.450 -6.453 1.00 4.10 N ATOM 631 CA LYS A 39 -4.601 -5.772 -7.831 1.00 13.13 C ATOM 632 C LYS A 39 -4.373 -4.600 -8.825 1.00 41.24 C ATOM 633 O LYS A 39 -3.952 -4.824 -9.968 1.00 24.25 O ATOM 634 CB LYS A 39 -6.093 -6.218 -7.837 1.00 31.24 C ATOM 635 CG LYS A 39 -7.118 -5.153 -7.374 1.00 51.12 C ATOM 636 CD LYS A 39 -8.581 -5.666 -7.399 1.00 62.32 C ATOM 637 CE LYS A 39 -9.051 -6.055 -8.816 1.00 50.13 C ATOM 638 NZ LYS A 39 -10.460 -6.537 -8.837 1.00 5.01 N ATOM 0 H LYS A 39 -4.896 -5.471 -5.758 1.00 4.10 H new ATOM 0 HA LYS A 39 -3.986 -6.603 -8.176 1.00 13.13 H new ATOM 0 HB2 LYS A 39 -6.355 -6.531 -8.848 1.00 31.24 H new ATOM 0 HB3 LYS A 39 -6.193 -7.094 -7.196 1.00 31.24 H new ATOM 0 HG2 LYS A 39 -6.869 -4.833 -6.362 1.00 51.12 H new ATOM 0 HG3 LYS A 39 -7.036 -4.275 -8.015 1.00 51.12 H new ATOM 0 HD2 LYS A 39 -8.670 -6.530 -6.741 1.00 62.32 H new ATOM 0 HD3 LYS A 39 -9.239 -4.894 -7.001 1.00 62.32 H new ATOM 0 HE2 LYS A 39 -8.955 -5.193 -9.476 1.00 50.13 H new ATOM 0 HE3 LYS A 39 -8.398 -6.833 -9.211 1.00 50.13 H new ATOM 0 HZ1 LYS A 39 -10.727 -6.785 -9.811 1.00 5.01 H new ATOM 0 HZ2 LYS A 39 -10.549 -7.376 -8.229 1.00 5.01 H new ATOM 0 HZ3 LYS A 39 -11.089 -5.787 -8.486 1.00 5.01 H new ATOM 652 N ASN A 40 -4.640 -3.355 -8.372 1.00 34.04 N ATOM 653 CA ASN A 40 -4.422 -2.132 -9.185 1.00 24.22 C ATOM 654 C ASN A 40 -2.947 -1.999 -9.625 1.00 60.22 C ATOM 655 O ASN A 40 -2.648 -1.745 -10.798 1.00 41.54 O ATOM 656 CB ASN A 40 -4.846 -0.859 -8.401 1.00 71.42 C ATOM 657 CG ASN A 40 -6.307 -0.874 -7.957 1.00 22.43 C ATOM 658 OD1 ASN A 40 -7.155 -1.501 -8.576 1.00 2.52 O ATOM 659 ND2 ASN A 40 -6.620 -0.165 -6.892 1.00 72.32 N ATOM 0 H ASN A 40 -5.010 -3.167 -7.440 1.00 34.04 H new ATOM 0 HA ASN A 40 -5.043 -2.227 -10.076 1.00 24.22 H new ATOM 0 HB2 ASN A 40 -4.209 -0.754 -7.523 1.00 71.42 H new ATOM 0 HB3 ASN A 40 -4.674 0.017 -9.026 1.00 71.42 H new ATOM 0 HD21 ASN A 40 -7.587 -0.131 -6.568 1.00 72.32 H new ATOM 0 HD22 ASN A 40 -5.896 0.350 -6.391 1.00 72.32 H new ATOM 666 N LEU A 41 -2.040 -2.213 -8.664 1.00 23.34 N ATOM 667 CA LEU A 41 -0.585 -2.014 -8.852 1.00 42.24 C ATOM 668 C LEU A 41 0.152 -3.335 -9.190 1.00 62.25 C ATOM 669 O LEU A 41 1.379 -3.348 -9.278 1.00 21.11 O ATOM 670 CB LEU A 41 -0.009 -1.359 -7.569 1.00 50.45 C ATOM 671 CG LEU A 41 -0.670 -0.001 -7.159 1.00 1.02 C ATOM 672 CD1 LEU A 41 -0.045 0.571 -5.874 1.00 54.15 C ATOM 673 CD2 LEU A 41 -0.613 1.020 -8.318 1.00 31.22 C ATOM 0 H LEU A 41 -2.289 -2.531 -7.727 1.00 23.34 H new ATOM 0 HA LEU A 41 -0.427 -1.358 -9.708 1.00 42.24 H new ATOM 0 HB2 LEU A 41 -0.117 -2.061 -6.742 1.00 50.45 H new ATOM 0 HB3 LEU A 41 1.059 -1.196 -7.712 1.00 50.45 H new ATOM 0 HG LEU A 41 -1.720 -0.201 -6.944 1.00 1.02 H new ATOM 0 HD11 LEU A 41 -0.530 1.514 -5.622 1.00 54.15 H new ATOM 0 HD12 LEU A 41 -0.181 -0.137 -5.057 1.00 54.15 H new ATOM 0 HD13 LEU A 41 1.020 0.742 -6.032 1.00 54.15 H new ATOM 0 HD21 LEU A 41 -1.080 1.954 -8.004 1.00 31.22 H new ATOM 0 HD22 LEU A 41 0.426 1.207 -8.588 1.00 31.22 H new ATOM 0 HD23 LEU A 41 -1.146 0.621 -9.181 1.00 31.22 H new ATOM 685 N LYS A 42 -0.610 -4.435 -9.413 1.00 71.22 N ATOM 686 CA LYS A 42 -0.067 -5.790 -9.718 1.00 41.24 C ATOM 687 C LYS A 42 0.892 -6.321 -8.608 1.00 71.34 C ATOM 688 O LYS A 42 1.701 -7.222 -8.847 1.00 71.55 O ATOM 689 CB LYS A 42 0.611 -5.827 -11.131 1.00 55.12 C ATOM 690 CG LYS A 42 -0.349 -5.654 -12.340 1.00 31.42 C ATOM 691 CD LYS A 42 -0.998 -4.251 -12.433 1.00 13.34 C ATOM 692 CE LYS A 42 -1.946 -4.093 -13.624 1.00 24.40 C ATOM 693 NZ LYS A 42 -2.558 -2.737 -13.659 1.00 4.12 N ATOM 0 H LYS A 42 -1.629 -4.410 -9.387 1.00 71.22 H new ATOM 0 HA LYS A 42 -0.919 -6.469 -9.736 1.00 41.24 H new ATOM 0 HB2 LYS A 42 1.365 -5.041 -11.173 1.00 55.12 H new ATOM 0 HB3 LYS A 42 1.134 -6.777 -11.238 1.00 55.12 H new ATOM 0 HG2 LYS A 42 0.202 -5.850 -13.260 1.00 31.42 H new ATOM 0 HG3 LYS A 42 -1.137 -6.404 -12.275 1.00 31.42 H new ATOM 0 HD2 LYS A 42 -1.548 -4.052 -11.513 1.00 13.34 H new ATOM 0 HD3 LYS A 42 -0.211 -3.500 -12.503 1.00 13.34 H new ATOM 0 HE2 LYS A 42 -1.400 -4.271 -14.551 1.00 24.40 H new ATOM 0 HE3 LYS A 42 -2.732 -4.846 -13.567 1.00 24.40 H new ATOM 0 HZ1 LYS A 42 -3.514 -2.798 -14.063 1.00 4.12 H new ATOM 0 HZ2 LYS A 42 -2.614 -2.357 -12.693 1.00 4.12 H new ATOM 0 HZ3 LYS A 42 -1.974 -2.107 -14.245 1.00 4.12 H new ATOM 707 N LEU A 43 0.753 -5.768 -7.387 1.00 11.14 N ATOM 708 CA LEU A 43 1.513 -6.198 -6.194 1.00 0.24 C ATOM 709 C LEU A 43 0.802 -7.374 -5.501 1.00 54.03 C ATOM 710 O LEU A 43 -0.306 -7.750 -5.878 1.00 60.41 O ATOM 711 CB LEU A 43 1.668 -5.014 -5.197 1.00 72.24 C ATOM 712 CG LEU A 43 2.461 -3.783 -5.721 1.00 33.34 C ATOM 713 CD1 LEU A 43 2.542 -2.666 -4.658 1.00 23.21 C ATOM 714 CD2 LEU A 43 3.865 -4.198 -6.211 1.00 52.11 C ATOM 0 H LEU A 43 0.105 -5.004 -7.198 1.00 11.14 H new ATOM 0 HA LEU A 43 2.503 -6.523 -6.515 1.00 0.24 H new ATOM 0 HB2 LEU A 43 0.673 -4.681 -4.901 1.00 72.24 H new ATOM 0 HB3 LEU A 43 2.161 -5.384 -4.298 1.00 72.24 H new ATOM 0 HG LEU A 43 1.917 -3.377 -6.574 1.00 33.34 H new ATOM 0 HD11 LEU A 43 3.103 -1.822 -5.059 1.00 23.21 H new ATOM 0 HD12 LEU A 43 1.536 -2.340 -4.395 1.00 23.21 H new ATOM 0 HD13 LEU A 43 3.045 -3.046 -3.769 1.00 23.21 H new ATOM 0 HD21 LEU A 43 4.399 -3.319 -6.572 1.00 52.11 H new ATOM 0 HD22 LEU A 43 4.420 -4.646 -5.387 1.00 52.11 H new ATOM 0 HD23 LEU A 43 3.769 -4.922 -7.020 1.00 52.11 H new ATOM 726 N THR A 44 1.445 -7.943 -4.485 1.00 61.11 N ATOM 727 CA THR A 44 0.818 -8.959 -3.617 1.00 10.14 C ATOM 728 C THR A 44 0.333 -8.271 -2.330 1.00 34.55 C ATOM 729 O THR A 44 0.836 -7.188 -1.975 1.00 11.50 O ATOM 730 CB THR A 44 1.811 -10.109 -3.248 1.00 52.03 C ATOM 731 OG1 THR A 44 2.848 -9.606 -2.393 1.00 54.32 O ATOM 732 CG2 THR A 44 2.444 -10.745 -4.500 1.00 2.24 C ATOM 0 H THR A 44 2.408 -7.721 -4.234 1.00 61.11 H new ATOM 0 HA THR A 44 -0.015 -9.407 -4.159 1.00 10.14 H new ATOM 0 HB THR A 44 1.240 -10.879 -2.729 1.00 52.03 H new ATOM 0 HG1 THR A 44 3.666 -10.129 -2.528 1.00 54.32 H new ATOM 0 HG21 THR A 44 3.127 -11.539 -4.199 1.00 2.24 H new ATOM 0 HG22 THR A 44 1.660 -11.161 -5.133 1.00 2.24 H new ATOM 0 HG23 THR A 44 2.993 -9.985 -5.056 1.00 2.24 H new ATOM 740 N GLU A 45 -0.633 -8.894 -1.625 1.00 15.04 N ATOM 741 CA GLU A 45 -1.078 -8.414 -0.288 1.00 14.10 C ATOM 742 C GLU A 45 0.090 -8.368 0.717 1.00 21.45 C ATOM 743 O GLU A 45 0.095 -7.549 1.636 1.00 22.15 O ATOM 744 CB GLU A 45 -2.210 -9.304 0.271 1.00 64.41 C ATOM 745 CG GLU A 45 -3.514 -9.235 -0.531 1.00 40.02 C ATOM 746 CD GLU A 45 -4.659 -9.998 0.141 1.00 3.45 C ATOM 747 OE1 GLU A 45 -5.035 -9.629 1.275 1.00 35.41 O ATOM 748 OE2 GLU A 45 -5.185 -10.967 -0.448 1.00 60.13 O ATOM 0 H GLU A 45 -1.122 -9.727 -1.952 1.00 15.04 H new ATOM 0 HA GLU A 45 -1.456 -7.400 -0.423 1.00 14.10 H new ATOM 0 HB2 GLU A 45 -1.866 -10.338 0.296 1.00 64.41 H new ATOM 0 HB3 GLU A 45 -2.413 -9.011 1.301 1.00 64.41 H new ATOM 0 HG2 GLU A 45 -3.803 -8.192 -0.659 1.00 40.02 H new ATOM 0 HG3 GLU A 45 -3.346 -9.643 -1.527 1.00 40.02 H new ATOM 755 N THR A 46 1.075 -9.257 0.509 1.00 64.35 N ATOM 756 CA THR A 46 2.323 -9.278 1.273 1.00 14.32 C ATOM 757 C THR A 46 3.116 -7.971 1.063 1.00 12.12 C ATOM 758 O THR A 46 3.430 -7.298 2.025 1.00 61.22 O ATOM 759 CB THR A 46 3.188 -10.523 0.878 1.00 53.51 C ATOM 760 OG1 THR A 46 2.444 -11.725 1.148 1.00 32.11 O ATOM 761 CG2 THR A 46 4.519 -10.587 1.641 1.00 32.14 C ATOM 0 H THR A 46 1.022 -9.986 -0.202 1.00 64.35 H new ATOM 0 HA THR A 46 2.075 -9.355 2.332 1.00 14.32 H new ATOM 0 HB THR A 46 3.417 -10.430 -0.184 1.00 53.51 H new ATOM 0 HG1 THR A 46 2.982 -12.506 0.900 1.00 32.11 H new ATOM 0 HG21 THR A 46 5.076 -11.470 1.327 1.00 32.14 H new ATOM 0 HG22 THR A 46 5.105 -9.693 1.427 1.00 32.14 H new ATOM 0 HG23 THR A 46 4.322 -10.644 2.712 1.00 32.14 H new ATOM 769 N GLN A 47 3.374 -7.603 -0.211 1.00 21.11 N ATOM 770 CA GLN A 47 4.192 -6.413 -0.578 1.00 24.21 C ATOM 771 C GLN A 47 3.537 -5.079 -0.154 1.00 13.13 C ATOM 772 O GLN A 47 4.238 -4.152 0.266 1.00 11.04 O ATOM 773 CB GLN A 47 4.464 -6.401 -2.103 1.00 64.20 C ATOM 774 CG GLN A 47 5.296 -7.594 -2.614 1.00 2.34 C ATOM 775 CD GLN A 47 5.456 -7.626 -4.133 1.00 72.13 C ATOM 776 OE1 GLN A 47 5.600 -6.478 -4.766 1.00 64.43 O flip ATOM 777 NE2 GLN A 47 5.499 -8.684 -4.731 1.00 62.44 N flip ATOM 0 H GLN A 47 3.024 -8.119 -1.018 1.00 21.11 H new ATOM 0 HA GLN A 47 5.131 -6.498 -0.032 1.00 24.21 H new ATOM 0 HB2 GLN A 47 3.510 -6.388 -2.629 1.00 64.20 H new ATOM 0 HB3 GLN A 47 4.982 -5.477 -2.360 1.00 64.20 H new ATOM 0 HG2 GLN A 47 6.284 -7.560 -2.154 1.00 2.34 H new ATOM 0 HG3 GLN A 47 4.824 -8.521 -2.288 1.00 2.34 H new ATOM 0 HE21 GLN A 47 5.385 -9.562 -4.224 1.00 62.44 H new ATOM 0 HE22 GLN A 47 5.649 -8.694 -5.740 1.00 62.44 H new ATOM 786 N VAL A 48 2.200 -4.986 -0.296 1.00 14.34 N ATOM 787 CA VAL A 48 1.421 -3.816 0.182 1.00 62.33 C ATOM 788 C VAL A 48 1.522 -3.693 1.727 1.00 20.44 C ATOM 789 O VAL A 48 1.770 -2.606 2.258 1.00 65.12 O ATOM 790 CB VAL A 48 -0.089 -3.909 -0.274 1.00 33.22 C ATOM 791 CG1 VAL A 48 -0.936 -2.721 0.255 1.00 34.04 C ATOM 792 CG2 VAL A 48 -0.185 -4.001 -1.815 1.00 2.51 C ATOM 0 H VAL A 48 1.631 -5.708 -0.739 1.00 14.34 H new ATOM 0 HA VAL A 48 1.848 -2.919 -0.267 1.00 62.33 H new ATOM 0 HB VAL A 48 -0.503 -4.818 0.162 1.00 33.22 H new ATOM 0 HG11 VAL A 48 -1.966 -2.829 -0.084 1.00 34.04 H new ATOM 0 HG12 VAL A 48 -0.912 -2.714 1.345 1.00 34.04 H new ATOM 0 HG13 VAL A 48 -0.526 -1.785 -0.123 1.00 34.04 H new ATOM 0 HG21 VAL A 48 -1.232 -4.064 -2.111 1.00 2.51 H new ATOM 0 HG22 VAL A 48 0.265 -3.114 -2.261 1.00 2.51 H new ATOM 0 HG23 VAL A 48 0.344 -4.889 -2.160 1.00 2.51 H new ATOM 802 N LYS A 49 1.371 -4.841 2.426 1.00 1.31 N ATOM 803 CA LYS A 49 1.552 -4.933 3.893 1.00 24.21 C ATOM 804 C LYS A 49 2.978 -4.502 4.319 1.00 5.53 C ATOM 805 O LYS A 49 3.137 -3.777 5.297 1.00 1.23 O ATOM 806 CB LYS A 49 1.261 -6.379 4.375 1.00 42.11 C ATOM 807 CG LYS A 49 1.512 -6.638 5.881 1.00 54.12 C ATOM 808 CD LYS A 49 1.203 -8.096 6.305 1.00 4.22 C ATOM 809 CE LYS A 49 2.034 -9.131 5.525 1.00 25.15 C ATOM 810 NZ LYS A 49 1.749 -10.527 5.956 1.00 10.10 N ATOM 0 H LYS A 49 1.121 -5.728 1.990 1.00 1.31 H new ATOM 0 HA LYS A 49 0.845 -4.248 4.362 1.00 24.21 H new ATOM 0 HB2 LYS A 49 0.221 -6.617 4.151 1.00 42.11 H new ATOM 0 HB3 LYS A 49 1.877 -7.068 3.797 1.00 42.11 H new ATOM 0 HG2 LYS A 49 2.552 -6.410 6.115 1.00 54.12 H new ATOM 0 HG3 LYS A 49 0.897 -5.957 6.469 1.00 54.12 H new ATOM 0 HD2 LYS A 49 1.398 -8.209 7.371 1.00 4.22 H new ATOM 0 HD3 LYS A 49 0.143 -8.298 6.152 1.00 4.22 H new ATOM 0 HE2 LYS A 49 1.825 -9.033 4.460 1.00 25.15 H new ATOM 0 HE3 LYS A 49 3.094 -8.920 5.663 1.00 25.15 H new ATOM 0 HZ1 LYS A 49 2.332 -11.187 5.403 1.00 10.10 H new ATOM 0 HZ2 LYS A 49 1.973 -10.631 6.966 1.00 10.10 H new ATOM 0 HZ3 LYS A 49 0.743 -10.740 5.801 1.00 10.10 H new ATOM 824 N ILE A 50 3.997 -4.948 3.554 1.00 52.21 N ATOM 825 CA ILE A 50 5.419 -4.635 3.811 1.00 34.14 C ATOM 826 C ILE A 50 5.691 -3.127 3.673 1.00 64.00 C ATOM 827 O ILE A 50 6.319 -2.536 4.555 1.00 42.20 O ATOM 828 CB ILE A 50 6.362 -5.438 2.834 1.00 74.01 C ATOM 829 CG1 ILE A 50 6.278 -6.965 3.124 1.00 41.34 C ATOM 830 CG2 ILE A 50 7.836 -4.950 2.903 1.00 43.23 C ATOM 831 CD1 ILE A 50 6.943 -7.829 2.073 1.00 10.32 C ATOM 0 H ILE A 50 3.855 -5.539 2.735 1.00 52.21 H new ATOM 0 HA ILE A 50 5.636 -4.936 4.836 1.00 34.14 H new ATOM 0 HB ILE A 50 6.008 -5.250 1.820 1.00 74.01 H new ATOM 0 HG12 ILE A 50 6.740 -7.167 4.091 1.00 41.34 H new ATOM 0 HG13 ILE A 50 5.230 -7.252 3.205 1.00 41.34 H new ATOM 0 HG21 ILE A 50 8.445 -5.533 2.213 1.00 43.23 H new ATOM 0 HG22 ILE A 50 7.884 -3.896 2.628 1.00 43.23 H new ATOM 0 HG23 ILE A 50 8.214 -5.077 3.917 1.00 43.23 H new ATOM 0 HD11 ILE A 50 6.841 -8.879 2.347 1.00 10.32 H new ATOM 0 HD12 ILE A 50 6.467 -7.659 1.107 1.00 10.32 H new ATOM 0 HD13 ILE A 50 8.000 -7.572 2.007 1.00 10.32 H new ATOM 843 N TRP A 51 5.216 -2.518 2.564 1.00 1.32 N ATOM 844 CA TRP A 51 5.409 -1.081 2.304 1.00 73.13 C ATOM 845 C TRP A 51 4.768 -0.235 3.416 1.00 63.22 C ATOM 846 O TRP A 51 5.446 0.593 4.006 1.00 31.00 O ATOM 847 CB TRP A 51 4.841 -0.668 0.921 1.00 33.40 C ATOM 848 CG TRP A 51 5.101 0.794 0.572 1.00 21.11 C ATOM 849 CD1 TRP A 51 6.218 1.320 -0.010 1.00 34.20 C ATOM 850 CD2 TRP A 51 4.236 1.911 0.821 1.00 42.23 C ATOM 851 NE1 TRP A 51 6.089 2.671 -0.163 1.00 30.21 N ATOM 852 CE2 TRP A 51 4.886 3.056 0.346 1.00 21.04 C ATOM 853 CE3 TRP A 51 2.981 2.043 1.400 1.00 33.12 C ATOM 854 CZ2 TRP A 51 4.314 4.314 0.424 1.00 74.10 C ATOM 855 CZ3 TRP A 51 2.413 3.291 1.486 1.00 11.30 C ATOM 856 CH2 TRP A 51 3.081 4.415 1.002 1.00 11.24 C ATOM 0 H TRP A 51 4.695 -3.005 1.835 1.00 1.32 H new ATOM 0 HA TRP A 51 6.483 -0.894 2.294 1.00 73.13 H new ATOM 0 HB2 TRP A 51 5.282 -1.302 0.151 1.00 33.40 H new ATOM 0 HB3 TRP A 51 3.767 -0.852 0.908 1.00 33.40 H new ATOM 0 HD1 TRP A 51 7.084 0.747 -0.308 1.00 34.20 H new ATOM 0 HE1 TRP A 51 6.780 3.289 -0.588 1.00 30.21 H new ATOM 0 HE3 TRP A 51 2.458 1.177 1.778 1.00 33.12 H new ATOM 0 HZ2 TRP A 51 4.825 5.185 0.041 1.00 74.10 H new ATOM 0 HZ3 TRP A 51 1.437 3.403 1.934 1.00 11.30 H new ATOM 0 HH2 TRP A 51 2.614 5.385 1.086 1.00 11.24 H new ATOM 867 N PHE A 52 3.461 -0.464 3.688 1.00 31.05 N ATOM 868 CA PHE A 52 2.719 0.252 4.759 1.00 72.11 C ATOM 869 C PHE A 52 3.362 0.054 6.160 1.00 1.32 C ATOM 870 O PHE A 52 3.388 0.985 6.968 1.00 22.30 O ATOM 871 CB PHE A 52 1.222 -0.180 4.768 1.00 23.35 C ATOM 872 CG PHE A 52 0.346 0.560 3.745 1.00 52.11 C ATOM 873 CD1 PHE A 52 0.266 0.149 2.413 1.00 1.25 C ATOM 874 CD2 PHE A 52 -0.395 1.684 4.121 1.00 43.43 C ATOM 875 CE1 PHE A 52 -0.511 0.836 1.499 1.00 15.52 C ATOM 876 CE2 PHE A 52 -1.175 2.369 3.206 1.00 74.01 C ATOM 877 CZ PHE A 52 -1.234 1.944 1.894 1.00 0.50 C ATOM 0 H PHE A 52 2.894 -1.142 3.179 1.00 31.05 H new ATOM 0 HA PHE A 52 2.777 1.317 4.534 1.00 72.11 H new ATOM 0 HB2 PHE A 52 1.163 -1.251 4.572 1.00 23.35 H new ATOM 0 HB3 PHE A 52 0.814 -0.015 5.765 1.00 23.35 H new ATOM 0 HD1 PHE A 52 0.820 -0.720 2.091 1.00 1.25 H new ATOM 0 HD2 PHE A 52 -0.358 2.024 5.145 1.00 43.43 H new ATOM 0 HE1 PHE A 52 -0.553 0.505 0.472 1.00 15.52 H new ATOM 0 HE2 PHE A 52 -1.738 3.236 3.518 1.00 74.01 H new ATOM 0 HZ PHE A 52 -1.844 2.476 1.179 1.00 0.50 H new ATOM 887 N GLN A 53 3.894 -1.161 6.422 1.00 61.42 N ATOM 888 CA GLN A 53 4.570 -1.509 7.701 1.00 2.13 C ATOM 889 C GLN A 53 5.878 -0.700 7.883 1.00 42.42 C ATOM 890 O GLN A 53 6.087 -0.056 8.924 1.00 32.42 O ATOM 891 CB GLN A 53 4.861 -3.037 7.748 1.00 54.54 C ATOM 892 CG GLN A 53 5.549 -3.543 9.029 1.00 52.41 C ATOM 893 CD GLN A 53 5.809 -5.051 9.002 1.00 41.23 C ATOM 894 OE1 GLN A 53 4.981 -5.848 9.425 1.00 20.43 O ATOM 895 NE2 GLN A 53 6.945 -5.456 8.481 1.00 33.44 N ATOM 0 H GLN A 53 3.869 -1.932 5.754 1.00 61.42 H new ATOM 0 HA GLN A 53 3.903 -1.248 8.523 1.00 2.13 H new ATOM 0 HB2 GLN A 53 3.919 -3.572 7.627 1.00 54.54 H new ATOM 0 HB3 GLN A 53 5.487 -3.296 6.894 1.00 54.54 H new ATOM 0 HG2 GLN A 53 6.495 -3.017 9.161 1.00 52.41 H new ATOM 0 HG3 GLN A 53 4.927 -3.301 9.891 1.00 52.41 H new ATOM 0 HE21 GLN A 53 7.619 -4.773 8.135 1.00 33.44 H new ATOM 0 HE22 GLN A 53 7.152 -6.453 8.422 1.00 33.44 H new ATOM 904 N ASN A 54 6.743 -0.743 6.848 1.00 53.03 N ATOM 905 CA ASN A 54 7.985 0.062 6.777 1.00 40.35 C ATOM 906 C ASN A 54 7.674 1.565 6.876 1.00 43.34 C ATOM 907 O ASN A 54 8.348 2.294 7.585 1.00 74.21 O ATOM 908 CB ASN A 54 8.749 -0.209 5.449 1.00 13.34 C ATOM 909 CG ASN A 54 9.280 -1.633 5.320 1.00 53.42 C ATOM 910 OD1 ASN A 54 9.621 -2.273 6.301 1.00 24.53 O ATOM 911 ND2 ASN A 54 9.360 -2.137 4.103 1.00 1.42 N ATOM 0 H ASN A 54 6.601 -1.340 6.033 1.00 53.03 H new ATOM 0 HA ASN A 54 8.610 -0.233 7.620 1.00 40.35 H new ATOM 0 HB2 ASN A 54 8.084 -0.002 4.610 1.00 13.34 H new ATOM 0 HB3 ASN A 54 9.584 0.488 5.373 1.00 13.34 H new ATOM 0 HD21 ASN A 54 9.714 -3.084 3.965 1.00 1.42 H new ATOM 0 HD22 ASN A 54 9.068 -1.580 3.300 1.00 1.42 H new ATOM 918 N ARG A 55 6.618 1.989 6.170 1.00 13.15 N ATOM 919 CA ARG A 55 6.224 3.404 6.034 1.00 23.33 C ATOM 920 C ARG A 55 5.740 4.007 7.380 1.00 35.32 C ATOM 921 O ARG A 55 5.993 5.181 7.669 1.00 5.32 O ATOM 922 CB ARG A 55 5.124 3.536 4.935 1.00 25.42 C ATOM 923 CG ARG A 55 5.264 4.768 4.030 1.00 31.24 C ATOM 924 CD ARG A 55 6.542 4.727 3.166 1.00 73.43 C ATOM 925 NE ARG A 55 6.586 5.846 2.218 1.00 22.42 N ATOM 926 CZ ARG A 55 7.497 6.027 1.296 1.00 64.45 C ATOM 927 NH1 ARG A 55 8.477 5.192 1.137 1.00 53.24 N ATOM 928 NH2 ARG A 55 7.404 7.054 0.528 1.00 11.25 N ATOM 0 H ARG A 55 6.001 1.351 5.668 1.00 13.15 H new ATOM 0 HA ARG A 55 7.103 3.974 5.735 1.00 23.33 H new ATOM 0 HB2 ARG A 55 5.143 2.641 4.313 1.00 25.42 H new ATOM 0 HB3 ARG A 55 4.148 3.567 5.419 1.00 25.42 H new ATOM 0 HG2 ARG A 55 4.392 4.837 3.380 1.00 31.24 H new ATOM 0 HG3 ARG A 55 5.275 5.667 4.646 1.00 31.24 H new ATOM 0 HD2 ARG A 55 7.420 4.761 3.811 1.00 73.43 H new ATOM 0 HD3 ARG A 55 6.583 3.784 2.620 1.00 73.43 H new ATOM 0 HE ARG A 55 5.843 6.542 2.283 1.00 22.42 H new ATOM 0 HH11 ARG A 55 8.550 4.371 1.738 1.00 53.24 H new ATOM 0 HH12 ARG A 55 9.174 5.356 0.411 1.00 53.24 H new ATOM 0 HH21 ARG A 55 6.631 7.709 0.644 1.00 11.25 H new ATOM 0 HH22 ARG A 55 8.103 7.214 -0.197 1.00 11.25 H new ATOM 942 N ARG A 56 5.046 3.184 8.193 1.00 42.12 N ATOM 943 CA ARG A 56 4.646 3.568 9.566 1.00 10.24 C ATOM 944 C ARG A 56 5.869 3.580 10.507 1.00 64.31 C ATOM 945 O ARG A 56 5.887 4.314 11.498 1.00 45.22 O ATOM 946 CB ARG A 56 3.547 2.615 10.110 1.00 54.13 C ATOM 947 CG ARG A 56 2.196 2.738 9.384 1.00 42.31 C ATOM 948 CD ARG A 56 1.123 1.803 9.968 1.00 63.32 C ATOM 949 NE ARG A 56 1.499 0.380 9.869 1.00 35.41 N ATOM 950 CZ ARG A 56 1.072 -0.468 8.952 1.00 11.24 C ATOM 951 NH1 ARG A 56 0.314 -0.083 7.972 1.00 23.15 N ATOM 952 NH2 ARG A 56 1.448 -1.697 9.008 1.00 62.21 N ATOM 0 H ARG A 56 4.749 2.246 7.923 1.00 42.12 H new ATOM 0 HA ARG A 56 4.232 4.576 9.528 1.00 10.24 H new ATOM 0 HB2 ARG A 56 3.899 1.587 10.028 1.00 54.13 H new ATOM 0 HB3 ARG A 56 3.398 2.817 11.171 1.00 54.13 H new ATOM 0 HG2 ARG A 56 1.847 3.769 9.446 1.00 42.31 H new ATOM 0 HG3 ARG A 56 2.334 2.511 8.327 1.00 42.31 H new ATOM 0 HD2 ARG A 56 0.953 2.059 11.014 1.00 63.32 H new ATOM 0 HD3 ARG A 56 0.181 1.964 9.444 1.00 63.32 H new ATOM 0 HE ARG A 56 2.146 0.020 10.571 1.00 35.41 H new ATOM 0 HH11 ARG A 56 0.035 0.895 7.897 1.00 23.15 H new ATOM 0 HH12 ARG A 56 -0.002 -0.758 7.276 1.00 23.15 H new ATOM 0 HH21 ARG A 56 2.069 -2.007 9.755 1.00 62.21 H new ATOM 0 HH22 ARG A 56 1.125 -2.362 8.305 1.00 62.21 H new