USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 245 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 18 CYS SG : rot 80:sc= -0.227 USER MOD Set 1.2: A 21 CYS SG : rot -59:sc= -1.55! USER MOD Set 1.3: A 23 ASN : amide:sc= -3.81! C(o=-9.2!,f=-12!) USER MOD Set 1.4: A 46 CYS SG : rot 170:sc= -4.49! USER MOD Set 1.5: A 47 THR OG1 : rot 61:sc= 0.732 USER MOD Set 1.6: A 49 CYS SG : rot -58:sc= 0.17 USER MOD Single : A 13 THR OG1 : rot -34:sc= 0.803 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.417 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -4.05! K(o=-4.1!,f=-3.4) USER MOD Single : A 52 THR OG1 : rot -159:sc= -1.41! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.858 6.525 -3.575 1.00 0.00 N ATOM 188 CA THR A 13 -8.686 7.074 -2.833 1.00 0.00 C ATOM 189 C THR A 13 -8.908 6.981 -1.324 1.00 0.00 C ATOM 190 O THR A 13 -9.959 6.586 -0.859 1.00 0.00 O ATOM 191 CB THR A 13 -8.593 8.539 -3.257 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.902 9.057 -3.451 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.800 8.648 -4.555 1.00 0.00 C ATOM 0 HA THR A 13 -7.775 6.519 -3.056 1.00 0.00 H new ATOM 0 HB THR A 13 -8.087 9.111 -2.479 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.485 8.350 -3.798 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.735 9.694 -4.855 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.796 8.251 -4.403 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.301 8.077 -5.336 1.00 0.00 H new ATOM 201 N THR A 14 -7.920 7.351 -0.559 1.00 0.00 N ATOM 202 CA THR A 14 -8.055 7.299 0.921 1.00 0.00 C ATOM 203 C THR A 14 -7.345 8.500 1.548 1.00 0.00 C ATOM 204 O THR A 14 -6.376 9.007 1.018 1.00 0.00 O ATOM 205 CB THR A 14 -7.377 5.991 1.334 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.667 5.721 2.698 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.864 6.116 1.148 1.00 0.00 C ATOM 0 H THR A 14 -7.020 7.689 -0.898 1.00 0.00 H new ATOM 0 HA THR A 14 -9.094 7.335 1.249 1.00 0.00 H new ATOM 0 HB THR A 14 -7.750 5.176 0.713 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.235 4.883 2.965 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.383 5.183 1.443 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.642 6.324 0.101 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.487 6.930 1.767 1.00 0.00 H new ATOM 215 N LYS A 15 -7.818 8.958 2.673 1.00 0.00 N ATOM 216 CA LYS A 15 -7.167 10.126 3.329 1.00 0.00 C ATOM 217 C LYS A 15 -5.914 9.664 4.070 1.00 0.00 C ATOM 218 O LYS A 15 -5.974 8.872 4.990 1.00 0.00 O ATOM 219 CB LYS A 15 -8.209 10.666 4.310 1.00 0.00 C ATOM 220 CG LYS A 15 -9.413 11.202 3.531 1.00 0.00 C ATOM 221 CD LYS A 15 -9.344 12.728 3.468 1.00 0.00 C ATOM 222 CE LYS A 15 -9.870 13.317 4.778 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.365 14.674 4.415 1.00 0.00 N ATOM 0 H LYS A 15 -8.625 8.575 3.166 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.857 10.889 2.615 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.526 9.877 4.992 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.774 11.458 4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.422 10.786 2.523 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.339 10.889 4.013 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.316 13.049 3.299 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.935 13.095 2.629 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.669 12.703 5.195 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.084 13.371 5.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.743 15.144 5.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.581 15.237 4.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.117 14.590 3.702 1.00 0.00 H new ATOM 237 N ILE A 16 -4.778 10.148 3.662 1.00 0.00 N ATOM 238 CA ILE A 16 -3.507 9.742 4.318 1.00 0.00 C ATOM 239 C ILE A 16 -2.496 10.879 4.179 1.00 0.00 C ATOM 240 O ILE A 16 -2.843 11.969 3.782 1.00 0.00 O ATOM 241 CB ILE A 16 -3.062 8.497 3.546 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.025 7.724 4.361 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.456 8.907 2.203 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.262 6.221 4.188 1.00 0.00 C ATOM 0 H ILE A 16 -4.674 10.813 2.896 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.607 9.532 5.383 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.929 7.860 3.370 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.019 7.985 4.032 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.097 7.996 5.414 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.141 8.017 1.659 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.201 9.446 1.617 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.593 9.551 2.374 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.524 5.667 4.768 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.263 5.968 4.538 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.168 5.957 3.135 1.00 0.00 H new ATOM 256 N THR A 17 -1.258 10.653 4.496 1.00 0.00 N ATOM 257 CA THR A 17 -0.275 11.764 4.361 1.00 0.00 C ATOM 258 C THR A 17 0.905 11.352 3.483 1.00 0.00 C ATOM 259 O THR A 17 1.093 10.193 3.171 1.00 0.00 O ATOM 260 CB THR A 17 0.187 12.083 5.778 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.679 11.455 6.714 1.00 0.00 O ATOM 262 CG2 THR A 17 0.151 13.596 5.974 1.00 0.00 C ATOM 0 H THR A 17 -0.885 9.767 4.837 1.00 0.00 H new ATOM 0 HA THR A 17 -0.723 12.634 3.881 1.00 0.00 H new ATOM 0 HB THR A 17 1.201 11.714 5.933 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.380 11.659 7.625 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.479 13.840 6.984 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.814 14.072 5.252 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.866 13.958 5.826 1.00 0.00 H new ATOM 270 N CYS A 18 1.690 12.309 3.069 1.00 0.00 N ATOM 271 CA CYS A 18 2.853 11.999 2.193 1.00 0.00 C ATOM 272 C CYS A 18 4.166 12.473 2.838 1.00 0.00 C ATOM 273 O CYS A 18 4.370 13.658 3.010 1.00 0.00 O ATOM 274 CB CYS A 18 2.583 12.795 0.924 1.00 0.00 C ATOM 275 SG CYS A 18 3.869 12.444 -0.297 1.00 0.00 S ATOM 0 H CYS A 18 1.575 13.295 3.301 1.00 0.00 H new ATOM 0 HA CYS A 18 2.961 10.929 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.604 12.535 0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.562 13.861 1.149 1.00 0.00 H new ATOM 0 HG CYS A 18 3.613 11.313 -0.884 1.00 0.00 H new ATOM 280 N PRO A 19 5.020 11.533 3.171 1.00 0.00 N ATOM 281 CA PRO A 19 6.326 11.870 3.794 1.00 0.00 C ATOM 282 C PRO A 19 7.269 12.550 2.786 1.00 0.00 C ATOM 283 O PRO A 19 8.409 12.835 3.096 1.00 0.00 O ATOM 284 CB PRO A 19 6.876 10.490 4.174 1.00 0.00 C ATOM 285 CG PRO A 19 5.866 9.414 3.733 1.00 0.00 C ATOM 286 CD PRO A 19 4.729 10.096 2.964 1.00 0.00 C ATOM 0 HA PRO A 19 6.232 12.563 4.630 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.840 10.322 3.693 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.042 10.433 5.250 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.356 8.671 3.104 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.472 8.886 4.602 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.736 9.829 1.907 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.750 9.819 3.356 1.00 0.00 H new ATOM 294 N LYS A 20 6.822 12.793 1.581 1.00 0.00 N ATOM 295 CA LYS A 20 7.723 13.427 0.574 1.00 0.00 C ATOM 296 C LYS A 20 7.359 14.897 0.338 1.00 0.00 C ATOM 297 O LYS A 20 8.069 15.793 0.746 1.00 0.00 O ATOM 298 CB LYS A 20 7.509 12.619 -0.705 1.00 0.00 C ATOM 299 CG LYS A 20 8.080 11.211 -0.524 1.00 0.00 C ATOM 300 CD LYS A 20 9.555 11.303 -0.129 1.00 0.00 C ATOM 301 CE LYS A 20 10.265 9.999 -0.496 1.00 0.00 C ATOM 302 NZ LYS A 20 11.615 10.413 -0.968 1.00 0.00 N ATOM 0 H LYS A 20 5.880 12.582 1.253 1.00 0.00 H new ATOM 0 HA LYS A 20 8.760 13.421 0.909 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.446 12.564 -0.939 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.995 13.114 -1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.520 10.676 0.243 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.975 10.643 -1.449 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.027 12.142 -0.639 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.645 11.489 0.941 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.335 9.333 0.364 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.723 9.460 -1.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.162 9.571 -1.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.517 11.041 -1.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.110 10.917 -0.205 1.00 0.00 H new ATOM 316 N CYS A 21 6.274 15.152 -0.342 1.00 0.00 N ATOM 317 CA CYS A 21 5.893 16.568 -0.624 1.00 0.00 C ATOM 318 C CYS A 21 5.049 17.152 0.516 1.00 0.00 C ATOM 319 O CYS A 21 4.940 18.355 0.659 1.00 0.00 O ATOM 320 CB CYS A 21 5.105 16.516 -1.938 1.00 0.00 C ATOM 321 SG CYS A 21 3.428 15.905 -1.640 1.00 0.00 S ATOM 0 H CYS A 21 5.638 14.447 -0.713 1.00 0.00 H new ATOM 0 HA CYS A 21 6.765 17.217 -0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.064 17.509 -2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.615 15.867 -2.650 1.00 0.00 H new ATOM 0 HG CYS A 21 3.486 14.720 -1.110 1.00 0.00 H new ATOM 326 N GLY A 22 4.464 16.323 1.336 1.00 0.00 N ATOM 327 CA GLY A 22 3.646 16.851 2.469 1.00 0.00 C ATOM 328 C GLY A 22 2.162 16.857 2.094 1.00 0.00 C ATOM 329 O GLY A 22 1.362 17.531 2.713 1.00 0.00 O ATOM 0 H GLY A 22 4.515 15.306 1.273 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.802 16.237 3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.969 17.861 2.720 1.00 0.00 H new ATOM 333 N ASN A 23 1.786 16.112 1.094 1.00 0.00 N ATOM 334 CA ASN A 23 0.351 16.075 0.688 1.00 0.00 C ATOM 335 C ASN A 23 -0.501 15.515 1.833 1.00 0.00 C ATOM 336 O ASN A 23 0.013 15.097 2.852 1.00 0.00 O ATOM 337 CB ASN A 23 0.307 15.143 -0.524 1.00 0.00 C ATOM 338 CG ASN A 23 -1.117 15.090 -1.082 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.713 14.035 -1.155 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.691 16.191 -1.485 1.00 0.00 N ATOM 0 H ASN A 23 2.409 15.526 0.539 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.042 17.064 0.452 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.996 15.496 -1.292 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.633 14.143 -0.238 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.639 16.164 -1.861 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.192 17.078 -1.424 1.00 0.00 H new ATOM 347 N ASP A 24 -1.796 15.507 1.678 1.00 0.00 N ATOM 348 CA ASP A 24 -2.669 14.980 2.767 1.00 0.00 C ATOM 349 C ASP A 24 -3.570 13.857 2.244 1.00 0.00 C ATOM 350 O ASP A 24 -4.464 13.395 2.928 1.00 0.00 O ATOM 351 CB ASP A 24 -3.506 16.176 3.217 1.00 0.00 C ATOM 352 CG ASP A 24 -3.589 16.194 4.744 1.00 0.00 C ATOM 353 OD1 ASP A 24 -2.661 16.689 5.362 1.00 0.00 O ATOM 354 OD2 ASP A 24 -4.580 15.714 5.269 1.00 0.00 O ATOM 0 H ASP A 24 -2.287 15.841 0.849 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.088 14.555 3.586 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.060 17.102 2.855 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.506 16.115 2.788 1.00 0.00 H new ATOM 359 N THR A 25 -3.342 13.403 1.044 1.00 0.00 N ATOM 360 CA THR A 25 -4.191 12.306 0.497 1.00 0.00 C ATOM 361 C THR A 25 -3.384 11.436 -0.468 1.00 0.00 C ATOM 362 O THR A 25 -2.321 11.808 -0.919 1.00 0.00 O ATOM 363 CB THR A 25 -5.322 13.003 -0.252 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.840 14.059 0.546 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.427 11.993 -0.556 1.00 0.00 C ATOM 0 H THR A 25 -2.609 13.741 0.420 1.00 0.00 H new ATOM 0 HA THR A 25 -4.563 11.653 1.287 1.00 0.00 H new ATOM 0 HB THR A 25 -4.943 13.414 -1.187 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.566 14.508 0.064 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.236 12.489 -1.091 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.025 11.188 -1.171 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.809 11.580 0.377 1.00 0.00 H new ATOM 373 N ALA A 26 -3.888 10.279 -0.787 1.00 0.00 N ATOM 374 CA ALA A 26 -3.160 9.379 -1.728 1.00 0.00 C ATOM 375 C ALA A 26 -4.108 8.311 -2.280 1.00 0.00 C ATOM 376 O ALA A 26 -5.065 7.932 -1.635 1.00 0.00 O ATOM 377 CB ALA A 26 -2.065 8.735 -0.877 1.00 0.00 C ATOM 0 H ALA A 26 -4.774 9.915 -0.437 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.754 9.914 -2.586 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.478 8.054 -1.494 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.414 9.511 -0.473 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.521 8.180 -0.057 1.00 0.00 H new ATOM 383 N TYR A 27 -3.839 7.793 -3.449 1.00 0.00 N ATOM 384 CA TYR A 27 -4.723 6.722 -3.992 1.00 0.00 C ATOM 385 C TYR A 27 -4.339 5.412 -3.305 1.00 0.00 C ATOM 386 O TYR A 27 -3.294 5.325 -2.691 1.00 0.00 O ATOM 387 CB TYR A 27 -4.426 6.649 -5.495 1.00 0.00 C ATOM 388 CG TYR A 27 -4.414 8.040 -6.086 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.611 8.633 -6.503 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.208 8.736 -6.214 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.601 9.923 -7.048 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.198 10.026 -6.757 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.395 10.620 -7.174 1.00 0.00 C ATOM 394 OH TYR A 27 -4.385 11.891 -7.709 1.00 0.00 O ATOM 0 H TYR A 27 -3.056 8.061 -4.045 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.783 6.912 -3.822 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.463 6.166 -5.661 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.179 6.039 -5.994 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.543 8.096 -6.405 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.284 8.278 -5.894 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.525 10.380 -7.371 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.266 10.563 -6.854 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.467 12.232 -7.724 1.00 0.00 H new ATOM 404 N TRP A 28 -5.153 4.397 -3.368 1.00 0.00 N ATOM 405 CA TRP A 28 -4.764 3.138 -2.672 1.00 0.00 C ATOM 406 C TRP A 28 -5.319 1.892 -3.356 1.00 0.00 C ATOM 407 O TRP A 28 -6.400 1.886 -3.911 1.00 0.00 O ATOM 408 CB TRP A 28 -5.365 3.250 -1.274 1.00 0.00 C ATOM 409 CG TRP A 28 -6.855 3.249 -1.376 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.622 4.353 -1.507 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.768 2.113 -1.362 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.950 3.969 -1.573 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.091 2.598 -1.487 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.580 0.723 -1.252 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.189 1.736 -1.504 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.682 -0.148 -1.268 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.984 0.358 -1.394 1.00 0.00 C ATOM 0 H TRP A 28 -6.048 4.381 -3.857 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.679 3.030 -2.673 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.031 2.418 -0.654 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.023 4.165 -0.791 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.259 5.369 -1.553 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.729 4.619 -1.673 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.582 0.323 -1.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.189 2.131 -1.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.526 -1.213 -1.183 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.827 -0.317 -1.406 1.00 0.00 H new ATOM 428 N TRP A 29 -4.580 0.828 -3.266 1.00 0.00 N ATOM 429 CA TRP A 29 -5.018 -0.468 -3.843 1.00 0.00 C ATOM 430 C TRP A 29 -4.292 -1.586 -3.098 1.00 0.00 C ATOM 431 O TRP A 29 -3.411 -1.330 -2.300 1.00 0.00 O ATOM 432 CB TRP A 29 -4.624 -0.433 -5.318 1.00 0.00 C ATOM 433 CG TRP A 29 -3.149 -0.255 -5.449 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.267 -1.249 -5.696 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.371 0.972 -5.355 1.00 0.00 C ATOM 436 NE1 TRP A 29 -0.995 -0.709 -5.768 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.008 0.660 -5.564 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.716 2.311 -5.113 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.021 1.646 -5.535 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.727 3.306 -5.082 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.382 2.975 -5.294 1.00 0.00 C ATOM 0 H TRP A 29 -3.670 0.801 -2.806 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.091 -0.639 -3.750 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.932 -1.357 -5.807 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.143 0.382 -5.822 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.514 -2.293 -5.817 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.151 -1.253 -5.949 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.750 2.577 -4.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 1.014 1.384 -5.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.004 4.333 -4.894 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.375 3.745 -5.271 1.00 0.00 H new ATOM 452 N GLU A 30 -4.646 -2.813 -3.326 1.00 0.00 N ATOM 453 CA GLU A 30 -3.960 -3.915 -2.595 1.00 0.00 C ATOM 454 C GLU A 30 -3.039 -4.690 -3.539 1.00 0.00 C ATOM 455 O GLU A 30 -3.342 -4.881 -4.700 1.00 0.00 O ATOM 456 CB GLU A 30 -5.088 -4.814 -2.087 1.00 0.00 C ATOM 457 CG GLU A 30 -6.032 -5.155 -3.242 1.00 0.00 C ATOM 458 CD GLU A 30 -7.359 -4.417 -3.055 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.743 -4.211 -1.915 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.967 -4.070 -4.053 1.00 0.00 O ATOM 0 H GLU A 30 -5.373 -3.104 -3.980 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.336 -3.543 -1.783 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.674 -5.728 -1.660 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.637 -4.311 -1.291 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.578 -4.872 -4.192 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.204 -6.231 -3.279 1.00 0.00 H new ATOM 622 N ILE A 42 -1.243 -3.050 0.928 1.00 0.00 N ATOM 623 CA ILE A 42 -1.941 -1.917 0.253 1.00 0.00 C ATOM 624 C ILE A 42 -0.965 -0.760 0.015 1.00 0.00 C ATOM 625 O ILE A 42 -0.335 -0.273 0.932 1.00 0.00 O ATOM 626 CB ILE A 42 -3.037 -1.493 1.233 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.188 -2.509 1.190 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.550 -0.095 0.863 1.00 0.00 C ATOM 629 CD1 ILE A 42 -5.117 -2.214 0.010 1.00 0.00 C ATOM 0 HA ILE A 42 -2.344 -2.200 -0.719 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.629 -1.462 2.243 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -3.787 -3.519 1.102 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.751 -2.470 2.123 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.330 0.203 1.563 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.728 0.619 0.911 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.957 -0.113 -0.148 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.927 -2.943 -0.006 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.532 -1.212 0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.554 -2.277 -0.921 1.00 0.00 H new ATOM 641 N PHE A 43 -0.844 -0.306 -1.202 1.00 0.00 N ATOM 642 CA PHE A 43 0.080 0.829 -1.479 1.00 0.00 C ATOM 643 C PHE A 43 -0.713 2.137 -1.526 1.00 0.00 C ATOM 644 O PHE A 43 -1.879 2.154 -1.868 1.00 0.00 O ATOM 645 CB PHE A 43 0.709 0.520 -2.838 1.00 0.00 C ATOM 646 CG PHE A 43 1.785 -0.524 -2.662 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.467 -1.775 -2.119 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.103 -0.241 -3.041 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.465 -2.742 -1.954 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.101 -1.209 -2.876 1.00 0.00 C ATOM 651 CZ PHE A 43 3.783 -2.459 -2.332 1.00 0.00 C ATOM 0 H PHE A 43 -1.343 -0.670 -2.014 1.00 0.00 H new ATOM 0 HA PHE A 43 0.843 0.944 -0.709 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.052 0.162 -3.531 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.133 1.426 -3.270 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.450 -1.994 -1.827 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.350 0.723 -3.460 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.219 -3.706 -1.535 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.117 -0.991 -3.169 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.554 -3.205 -2.204 1.00 0.00 H new ATOM 661 N TYR A 44 -0.097 3.228 -1.166 1.00 0.00 N ATOM 662 CA TYR A 44 -0.826 4.531 -1.171 1.00 0.00 C ATOM 663 C TYR A 44 -0.096 5.568 -2.022 1.00 0.00 C ATOM 664 O TYR A 44 0.949 6.053 -1.643 1.00 0.00 O ATOM 665 CB TYR A 44 -0.803 4.988 0.280 1.00 0.00 C ATOM 666 CG TYR A 44 -1.708 4.134 1.128 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.944 3.696 0.640 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.311 3.808 2.425 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.781 2.926 1.461 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.146 3.047 3.246 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.382 2.605 2.764 1.00 0.00 C ATOM 672 OH TYR A 44 -4.208 1.851 3.574 1.00 0.00 O ATOM 0 H TYR A 44 0.878 3.276 -0.869 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.830 4.422 -1.580 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.216 4.938 0.665 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.117 6.030 0.342 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.252 3.949 -0.364 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.354 4.145 2.796 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.734 2.581 1.088 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.838 2.800 4.251 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.779 1.718 4.445 1.00 0.00 H new ATOM 682 N LYS A 45 -0.641 5.935 -3.149 1.00 0.00 N ATOM 683 CA LYS A 45 0.034 6.966 -3.994 1.00 0.00 C ATOM 684 C LYS A 45 -0.506 8.366 -3.671 1.00 0.00 C ATOM 685 O LYS A 45 -1.625 8.703 -3.995 1.00 0.00 O ATOM 686 CB LYS A 45 -0.285 6.585 -5.441 1.00 0.00 C ATOM 687 CG LYS A 45 0.988 6.137 -6.156 1.00 0.00 C ATOM 688 CD LYS A 45 0.739 6.107 -7.665 1.00 0.00 C ATOM 689 CE LYS A 45 2.077 6.157 -8.406 1.00 0.00 C ATOM 690 NZ LYS A 45 2.334 4.754 -8.833 1.00 0.00 N ATOM 0 H LYS A 45 -1.518 5.570 -3.521 1.00 0.00 H new ATOM 0 HA LYS A 45 1.109 6.995 -3.814 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.024 5.784 -5.460 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.724 7.436 -5.962 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.807 6.818 -5.925 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.287 5.149 -5.806 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.195 5.202 -7.936 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.117 6.953 -7.958 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.028 6.828 -9.264 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.873 6.525 -7.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.236 4.708 -9.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.382 4.139 -7.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.564 4.433 -9.454 1.00 0.00 H new ATOM 704 N CYS A 46 0.290 9.182 -3.035 1.00 0.00 N ATOM 705 CA CYS A 46 -0.164 10.563 -2.693 1.00 0.00 C ATOM 706 C CYS A 46 -0.741 11.241 -3.945 1.00 0.00 C ATOM 707 O CYS A 46 -0.347 10.951 -5.057 1.00 0.00 O ATOM 708 CB CYS A 46 1.114 11.257 -2.190 1.00 0.00 C ATOM 709 SG CYS A 46 1.131 13.021 -2.617 1.00 0.00 S ATOM 0 H CYS A 46 1.238 8.952 -2.736 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.956 10.597 -1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.188 11.143 -1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.988 10.769 -2.623 1.00 0.00 H new ATOM 0 HG CYS A 46 2.105 13.610 -1.989 1.00 0.00 H new ATOM 715 N THR A 47 -1.675 12.137 -3.769 1.00 0.00 N ATOM 716 CA THR A 47 -2.280 12.826 -4.946 1.00 0.00 C ATOM 717 C THR A 47 -1.633 14.197 -5.161 1.00 0.00 C ATOM 718 O THR A 47 -2.308 15.196 -5.309 1.00 0.00 O ATOM 719 CB THR A 47 -3.762 12.981 -4.594 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.911 14.018 -3.634 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.294 11.668 -4.018 1.00 0.00 C ATOM 0 H THR A 47 -2.045 12.422 -2.862 1.00 0.00 H new ATOM 0 HA THR A 47 -2.133 12.264 -5.868 1.00 0.00 H new ATOM 0 HB THR A 47 -4.325 13.232 -5.493 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.590 14.863 -4.013 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.349 11.781 -3.768 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.179 10.874 -4.756 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.734 11.412 -3.119 1.00 0.00 H new ATOM 729 N LYS A 48 -0.330 14.253 -5.184 1.00 0.00 N ATOM 730 CA LYS A 48 0.359 15.559 -5.397 1.00 0.00 C ATOM 731 C LYS A 48 1.692 15.336 -6.111 1.00 0.00 C ATOM 732 O LYS A 48 1.836 15.621 -7.283 1.00 0.00 O ATOM 733 CB LYS A 48 0.594 16.121 -3.995 1.00 0.00 C ATOM 734 CG LYS A 48 1.404 17.416 -4.096 1.00 0.00 C ATOM 735 CD LYS A 48 0.956 18.387 -3.002 1.00 0.00 C ATOM 736 CE LYS A 48 0.920 19.807 -3.569 1.00 0.00 C ATOM 737 NZ LYS A 48 -0.241 20.458 -2.900 1.00 0.00 N ATOM 0 H LYS A 48 0.289 13.451 -5.065 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.228 16.239 -6.014 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.360 16.313 -3.504 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.127 15.393 -3.384 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.468 17.201 -3.992 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.265 17.869 -5.078 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.030 18.106 -2.632 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.640 18.339 -2.155 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.847 20.340 -3.358 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.797 19.797 -4.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.332 21.437 -3.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.110 19.933 -3.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.093 20.459 -1.871 1.00 0.00 H new ATOM 751 N CYS A 49 2.667 14.825 -5.412 1.00 0.00 N ATOM 752 CA CYS A 49 3.990 14.580 -6.049 1.00 0.00 C ATOM 753 C CYS A 49 3.987 13.226 -6.757 1.00 0.00 C ATOM 754 O CYS A 49 4.804 12.959 -7.616 1.00 0.00 O ATOM 755 CB CYS A 49 4.990 14.581 -4.894 1.00 0.00 C ATOM 756 SG CYS A 49 4.716 13.120 -3.864 1.00 0.00 S ATOM 0 H CYS A 49 2.604 14.567 -4.427 1.00 0.00 H new ATOM 0 HA CYS A 49 4.236 15.331 -6.800 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.009 14.582 -5.280 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.874 15.487 -4.299 1.00 0.00 H new ATOM 0 HG CYS A 49 3.490 13.118 -3.430 1.00 0.00 H new ATOM 762 N GLY A 50 3.069 12.370 -6.405 1.00 0.00 N ATOM 763 CA GLY A 50 3.003 11.034 -7.058 1.00 0.00 C ATOM 764 C GLY A 50 3.964 10.066 -6.365 1.00 0.00 C ATOM 765 O GLY A 50 4.803 9.455 -6.997 1.00 0.00 O ATOM 0 H GLY A 50 2.360 12.539 -5.691 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.985 10.646 -7.010 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.261 11.123 -8.113 1.00 0.00 H new ATOM 769 N HIS A 51 3.841 9.904 -5.075 1.00 0.00 N ATOM 770 CA HIS A 51 4.739 8.958 -4.360 1.00 0.00 C ATOM 771 C HIS A 51 3.890 7.857 -3.735 1.00 0.00 C ATOM 772 O HIS A 51 2.765 8.088 -3.349 1.00 0.00 O ATOM 773 CB HIS A 51 5.424 9.794 -3.276 1.00 0.00 C ATOM 774 CG HIS A 51 6.183 8.887 -2.346 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.944 7.826 -2.808 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.310 8.872 -0.978 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.490 7.222 -1.737 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.136 7.819 -0.597 1.00 0.00 N ATOM 0 H HIS A 51 3.159 10.385 -4.489 1.00 0.00 H new ATOM 0 HA HIS A 51 5.471 8.486 -5.015 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.103 10.514 -3.732 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.681 10.365 -2.718 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.840 9.571 -0.302 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.136 6.359 -1.793 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.412 7.559 0.350 1.00 0.00 H new ATOM 786 N THR A 52 4.396 6.661 -3.633 1.00 0.00 N ATOM 787 CA THR A 52 3.562 5.589 -3.031 1.00 0.00 C ATOM 788 C THR A 52 4.374 4.717 -2.076 1.00 0.00 C ATOM 789 O THR A 52 5.500 4.349 -2.347 1.00 0.00 O ATOM 790 CB THR A 52 3.015 4.777 -4.210 1.00 0.00 C ATOM 791 OG1 THR A 52 1.760 4.228 -3.842 1.00 0.00 O ATOM 792 CG2 THR A 52 3.960 3.638 -4.583 1.00 0.00 C ATOM 0 H THR A 52 5.331 6.384 -3.933 1.00 0.00 H new ATOM 0 HA THR A 52 2.754 6.005 -2.429 1.00 0.00 H new ATOM 0 HB THR A 52 2.915 5.439 -5.070 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.557 3.461 -4.417 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.544 3.081 -5.422 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.930 4.048 -4.864 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.081 2.971 -3.729 1.00 0.00 H new ATOM 800 N TRP A 53 3.793 4.375 -0.962 1.00 0.00 N ATOM 801 CA TRP A 53 4.501 3.513 0.023 1.00 0.00 C ATOM 802 C TRP A 53 3.632 2.288 0.328 1.00 0.00 C ATOM 803 O TRP A 53 2.848 1.862 -0.497 1.00 0.00 O ATOM 804 CB TRP A 53 4.692 4.393 1.264 1.00 0.00 C ATOM 805 CG TRP A 53 3.406 5.074 1.609 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.592 4.718 2.628 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.776 6.218 0.960 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.502 5.570 2.648 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.569 6.509 1.638 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.129 7.022 -0.140 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.743 7.559 1.238 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.296 8.080 -0.542 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.105 8.345 0.147 1.00 0.00 C ATOM 0 H TRP A 53 2.852 4.657 -0.689 1.00 0.00 H new ATOM 0 HA TRP A 53 5.460 3.143 -0.339 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.028 3.784 2.104 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.468 5.135 1.078 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.764 3.902 3.314 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.742 5.512 3.326 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.045 6.825 -0.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.174 7.762 1.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.575 8.692 -1.387 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.468 9.158 -0.168 1.00 0.00 H new ATOM 824 N ARG A 54 3.754 1.711 1.491 1.00 0.00 N ATOM 825 CA ARG A 54 2.916 0.517 1.803 1.00 0.00 C ATOM 826 C ARG A 54 2.207 0.690 3.147 1.00 0.00 C ATOM 827 O ARG A 54 2.717 1.314 4.056 1.00 0.00 O ATOM 828 CB ARG A 54 3.896 -0.658 1.859 1.00 0.00 C ATOM 829 CG ARG A 54 5.148 -0.247 2.637 1.00 0.00 C ATOM 830 CD ARG A 54 6.084 -1.451 2.772 1.00 0.00 C ATOM 831 NE ARG A 54 7.451 -0.899 2.558 1.00 0.00 N ATOM 832 CZ ARG A 54 8.094 -1.157 1.453 1.00 0.00 C ATOM 833 NH1 ARG A 54 7.454 -1.189 0.316 1.00 0.00 N ATOM 834 NH2 ARG A 54 9.380 -1.380 1.483 1.00 0.00 N ATOM 0 H ARG A 54 4.389 2.009 2.232 1.00 0.00 H new ATOM 0 HA ARG A 54 2.136 0.363 1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.424 -1.516 2.338 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.168 -0.966 0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.658 0.567 2.122 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.870 0.124 3.624 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.994 -1.913 3.755 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.848 -2.219 2.036 1.00 0.00 H new ATOM 0 HE ARG A 54 7.884 -0.319 3.276 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.450 -1.012 0.291 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.958 -1.391 -0.547 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.882 -1.352 2.371 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.883 -1.582 0.619 1.00 0.00 H new