USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=13 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 60:sc= 0.651 USER MOD Set 1.2: A 21 CYS SG : rot -53:sc= -1.4! USER MOD Set 1.3: A 23 ASN : amide:sc= -2.08 K(o=-7,f=-11!) USER MOD Set 1.4: A 46 CYS SG : rot 166:sc= -2.21! USER MOD Set 1.5: A 47 THR OG1 : rot 67:sc= 0.761 USER MOD Set 1.6: A 49 CYS SG : rot -57:sc= 0.134 USER MOD Set 1.7: A 51 HIS : no HD1:sc= -2.84 K(o=-7,f=-7.8) USER MOD Single : A 13 THR OG1 : rot -29:sc= 0.671 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -130:sc= 0 (180deg=-0.104) 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 -31:sc= -0.0821! 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 52 THR OG1 : rot -109:sc= -4.76! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.769 6.821 -3.731 1.00 0.00 N ATOM 188 CA THR A 13 -8.608 7.356 -2.964 1.00 0.00 C ATOM 189 C THR A 13 -8.901 7.307 -1.464 1.00 0.00 C ATOM 190 O THR A 13 -10.012 7.045 -1.047 1.00 0.00 O ATOM 191 CB THR A 13 -8.461 8.806 -3.428 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.745 9.405 -3.523 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.777 8.843 -4.795 1.00 0.00 C ATOM 0 HA THR A 13 -7.700 6.777 -3.133 1.00 0.00 H new ATOM 0 HB THR A 13 -7.855 9.356 -2.708 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.412 8.718 -3.734 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.674 9.878 -5.122 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.790 8.386 -4.721 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.379 8.292 -5.518 1.00 0.00 H new ATOM 201 N THR A 14 -7.915 7.561 -0.650 1.00 0.00 N ATOM 202 CA THR A 14 -8.138 7.535 0.823 1.00 0.00 C ATOM 203 C THR A 14 -7.411 8.708 1.479 1.00 0.00 C ATOM 204 O THR A 14 -6.440 9.219 0.956 1.00 0.00 O ATOM 205 CB THR A 14 -7.549 6.207 1.297 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.809 6.045 2.685 1.00 0.00 O ATOM 207 CG2 THR A 14 -6.038 6.204 1.056 1.00 0.00 C ATOM 0 H THR A 14 -6.964 7.786 -0.941 1.00 0.00 H new ATOM 0 HA THR A 14 -9.193 7.623 1.083 1.00 0.00 H new ATOM 0 HB THR A 14 -8.005 5.387 0.743 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.434 5.193 2.991 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.618 5.257 1.394 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.839 6.330 -0.008 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.580 7.023 1.610 1.00 0.00 H new ATOM 215 N LYS A 15 -7.868 9.141 2.620 1.00 0.00 N ATOM 216 CA LYS A 15 -7.195 10.281 3.297 1.00 0.00 C ATOM 217 C LYS A 15 -5.955 9.792 4.047 1.00 0.00 C ATOM 218 O LYS A 15 -6.034 8.986 4.952 1.00 0.00 O ATOM 219 CB LYS A 15 -8.231 10.844 4.270 1.00 0.00 C ATOM 220 CG LYS A 15 -9.083 11.896 3.557 1.00 0.00 C ATOM 221 CD LYS A 15 -9.767 11.262 2.344 1.00 0.00 C ATOM 222 CE LYS A 15 -10.697 12.287 1.686 1.00 0.00 C ATOM 223 NZ LYS A 15 -9.804 13.175 0.885 1.00 0.00 N ATOM 0 H LYS A 15 -8.675 8.756 3.111 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.858 11.038 2.589 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.865 10.042 4.647 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.733 11.288 5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.831 12.298 4.241 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.459 12.731 3.240 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.019 10.922 1.628 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.336 10.384 2.652 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.436 11.797 1.052 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.248 12.856 2.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.016 14.169 1.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.811 12.973 1.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.962 13.003 -0.128 1.00 0.00 H new ATOM 237 N ILE A 16 -4.814 10.282 3.665 1.00 0.00 N ATOM 238 CA ILE A 16 -3.546 9.872 4.328 1.00 0.00 C ATOM 239 C ILE A 16 -2.517 10.980 4.120 1.00 0.00 C ATOM 240 O ILE A 16 -2.847 12.049 3.657 1.00 0.00 O ATOM 241 CB ILE A 16 -3.129 8.580 3.618 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.096 7.832 4.468 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.523 8.909 2.252 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.249 6.325 4.249 1.00 0.00 C ATOM 0 H ILE A 16 -4.702 10.959 2.911 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.643 9.710 5.401 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.009 7.951 3.480 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.089 8.149 4.198 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.234 8.073 5.522 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.229 7.986 1.753 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.261 9.432 1.643 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.647 9.544 2.386 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.514 5.793 4.853 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.252 6.015 4.541 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.089 6.092 3.196 1.00 0.00 H new ATOM 256 N THR A 17 -1.283 10.755 4.448 1.00 0.00 N ATOM 257 CA THR A 17 -0.284 11.837 4.240 1.00 0.00 C ATOM 258 C THR A 17 0.863 11.361 3.353 1.00 0.00 C ATOM 259 O THR A 17 0.938 10.209 2.975 1.00 0.00 O ATOM 260 CB THR A 17 0.223 12.205 5.627 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.677 11.713 6.611 1.00 0.00 O ATOM 262 CG2 THR A 17 0.318 13.727 5.725 1.00 0.00 C ATOM 0 H THR A 17 -0.923 9.887 4.844 1.00 0.00 H new ATOM 0 HA THR A 17 -0.728 12.695 3.735 1.00 0.00 H new ATOM 0 HB THR A 17 1.205 11.762 5.795 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.348 11.950 7.503 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.680 14.006 6.714 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.009 14.098 4.968 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.667 14.164 5.563 1.00 0.00 H new ATOM 270 N CYS A 18 1.746 12.254 3.003 1.00 0.00 N ATOM 271 CA CYS A 18 2.883 11.876 2.120 1.00 0.00 C ATOM 272 C CYS A 18 4.213 12.407 2.679 1.00 0.00 C ATOM 273 O CYS A 18 4.435 13.601 2.698 1.00 0.00 O ATOM 274 CB CYS A 18 2.554 12.557 0.799 1.00 0.00 C ATOM 275 SG CYS A 18 3.935 12.362 -0.350 1.00 0.00 S ATOM 0 H CYS A 18 1.729 13.232 3.292 1.00 0.00 H new ATOM 0 HA CYS A 18 3.002 10.796 2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.649 12.124 0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.354 13.615 0.965 1.00 0.00 H new ATOM 0 HG CYS A 18 4.150 11.097 -0.559 1.00 0.00 H new ATOM 280 N PRO A 19 5.062 11.504 3.111 1.00 0.00 N ATOM 281 CA PRO A 19 6.382 11.899 3.665 1.00 0.00 C ATOM 282 C PRO A 19 7.262 12.539 2.582 1.00 0.00 C ATOM 283 O PRO A 19 8.346 13.016 2.856 1.00 0.00 O ATOM 284 CB PRO A 19 6.975 10.559 4.109 1.00 0.00 C ATOM 285 CG PRO A 19 5.971 9.438 3.778 1.00 0.00 C ATOM 286 CD PRO A 19 4.754 10.055 3.081 1.00 0.00 C ATOM 0 HA PRO A 19 6.309 12.635 4.466 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.923 10.379 3.601 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.184 10.575 5.179 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.437 8.692 3.134 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.664 8.925 4.689 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.641 9.686 2.062 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.827 9.827 3.607 1.00 0.00 H new ATOM 294 N LYS A 20 6.817 12.542 1.353 1.00 0.00 N ATOM 295 CA LYS A 20 7.643 13.137 0.263 1.00 0.00 C ATOM 296 C LYS A 20 7.368 14.637 0.128 1.00 0.00 C ATOM 297 O LYS A 20 8.233 15.457 0.362 1.00 0.00 O ATOM 298 CB LYS A 20 7.217 12.397 -1.005 1.00 0.00 C ATOM 299 CG LYS A 20 8.459 11.921 -1.761 1.00 0.00 C ATOM 300 CD LYS A 20 9.068 10.717 -1.038 1.00 0.00 C ATOM 301 CE LYS A 20 10.294 11.166 -0.238 1.00 0.00 C ATOM 302 NZ LYS A 20 11.442 10.454 -0.867 1.00 0.00 N ATOM 0 H LYS A 20 5.919 12.159 1.058 1.00 0.00 H new ATOM 0 HA LYS A 20 8.710 13.035 0.460 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.587 11.546 -0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.622 13.054 -1.639 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.194 11.649 -2.783 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.190 12.727 -1.825 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.331 10.269 -0.372 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.352 9.952 -1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.424 12.247 -0.288 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.196 10.905 0.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.321 10.710 -0.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.293 9.427 -0.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.514 10.728 -1.868 1.00 0.00 H new ATOM 316 N CYS A 21 6.176 15.004 -0.253 1.00 0.00 N ATOM 317 CA CYS A 21 5.862 16.455 -0.405 1.00 0.00 C ATOM 318 C CYS A 21 5.029 16.952 0.782 1.00 0.00 C ATOM 319 O CYS A 21 5.006 18.129 1.083 1.00 0.00 O ATOM 320 CB CYS A 21 5.077 16.563 -1.716 1.00 0.00 C ATOM 321 SG CYS A 21 3.413 15.889 -1.496 1.00 0.00 S ATOM 0 H CYS A 21 5.408 14.367 -0.465 1.00 0.00 H new ATOM 0 HA CYS A 21 6.762 17.070 -0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.018 17.605 -2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.596 16.021 -2.506 1.00 0.00 H new ATOM 0 HG CYS A 21 3.493 14.683 -1.016 1.00 0.00 H new ATOM 326 N GLY A 22 4.357 16.067 1.468 1.00 0.00 N ATOM 327 CA GLY A 22 3.544 16.498 2.643 1.00 0.00 C ATOM 328 C GLY A 22 2.070 16.615 2.253 1.00 0.00 C ATOM 329 O GLY A 22 1.299 17.289 2.905 1.00 0.00 O ATOM 0 H GLY A 22 4.335 15.067 1.267 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.657 15.780 3.455 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.907 17.457 3.013 1.00 0.00 H new ATOM 333 N ASN A 23 1.666 15.962 1.198 1.00 0.00 N ATOM 334 CA ASN A 23 0.238 16.039 0.779 1.00 0.00 C ATOM 335 C ASN A 23 -0.659 15.463 1.877 1.00 0.00 C ATOM 336 O ASN A 23 -0.186 14.901 2.844 1.00 0.00 O ATOM 337 CB ASN A 23 0.147 15.191 -0.490 1.00 0.00 C ATOM 338 CG ASN A 23 -1.182 15.468 -1.194 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.531 16.607 -1.429 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.944 14.467 -1.542 1.00 0.00 N ATOM 0 H ASN A 23 2.262 15.380 0.609 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.088 17.064 0.603 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.979 15.423 -1.156 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.225 14.133 -0.240 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.833 14.642 -2.011 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.651 13.510 -1.345 1.00 0.00 H new ATOM 347 N ASP A 24 -1.948 15.599 1.739 1.00 0.00 N ATOM 348 CA ASP A 24 -2.864 15.059 2.784 1.00 0.00 C ATOM 349 C ASP A 24 -3.730 13.934 2.212 1.00 0.00 C ATOM 350 O ASP A 24 -4.710 13.529 2.808 1.00 0.00 O ATOM 351 CB ASP A 24 -3.734 16.247 3.198 1.00 0.00 C ATOM 352 CG ASP A 24 -3.313 16.725 4.589 1.00 0.00 C ATOM 353 OD1 ASP A 24 -3.675 16.069 5.552 1.00 0.00 O ATOM 354 OD2 ASP A 24 -2.637 17.737 4.667 1.00 0.00 O ATOM 0 H ASP A 24 -2.406 16.058 0.952 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.318 14.635 3.627 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.630 17.057 2.476 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.785 15.958 3.203 1.00 0.00 H new ATOM 359 N THR A 25 -3.376 13.409 1.071 1.00 0.00 N ATOM 360 CA THR A 25 -4.190 12.303 0.492 1.00 0.00 C ATOM 361 C THR A 25 -3.367 11.461 -0.482 1.00 0.00 C ATOM 362 O THR A 25 -2.310 11.855 -0.931 1.00 0.00 O ATOM 363 CB THR A 25 -5.335 12.980 -0.252 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.933 13.963 0.581 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.372 11.928 -0.643 1.00 0.00 C ATOM 0 H THR A 25 -2.567 13.694 0.519 1.00 0.00 H new ATOM 0 HA THR A 25 -4.543 11.630 1.273 1.00 0.00 H new ATOM 0 HB THR A 25 -4.953 13.464 -1.151 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.862 13.685 1.518 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.193 12.407 -1.176 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.908 11.182 -1.288 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.755 11.444 0.255 1.00 0.00 H new ATOM 373 N ALA A 26 -3.861 10.301 -0.809 1.00 0.00 N ATOM 374 CA ALA A 26 -3.132 9.408 -1.760 1.00 0.00 C ATOM 375 C ALA A 26 -4.076 8.335 -2.317 1.00 0.00 C ATOM 376 O ALA A 26 -5.039 7.959 -1.679 1.00 0.00 O ATOM 377 CB ALA A 26 -2.032 8.762 -0.919 1.00 0.00 C ATOM 0 H ALA A 26 -4.743 9.928 -0.458 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.734 9.953 -2.616 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.446 8.087 -1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.382 9.537 -0.513 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.482 8.200 -0.101 1.00 0.00 H new ATOM 383 N TYR A 27 -3.793 7.809 -3.482 1.00 0.00 N ATOM 384 CA TYR A 27 -4.668 6.731 -4.030 1.00 0.00 C ATOM 385 C TYR A 27 -4.295 5.429 -3.324 1.00 0.00 C ATOM 386 O TYR A 27 -3.181 5.279 -2.862 1.00 0.00 O ATOM 387 CB TYR A 27 -4.338 6.636 -5.522 1.00 0.00 C ATOM 388 CG TYR A 27 -4.331 8.012 -6.145 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.523 8.576 -6.612 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.130 8.718 -6.263 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.514 9.849 -7.195 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.119 9.990 -6.846 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.311 10.557 -7.311 1.00 0.00 C ATOM 394 OH TYR A 27 -4.300 11.812 -7.886 1.00 0.00 O ATOM 0 H TYR A 27 -3.004 8.076 -4.070 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.730 6.926 -3.883 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.365 6.163 -5.657 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.072 6.005 -6.024 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.450 8.029 -6.523 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.210 8.281 -5.904 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.434 10.285 -7.555 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.191 10.534 -6.937 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.385 12.163 -7.887 1.00 0.00 H new ATOM 404 N TRP A 28 -5.192 4.493 -3.201 1.00 0.00 N ATOM 405 CA TRP A 28 -4.813 3.245 -2.484 1.00 0.00 C ATOM 406 C TRP A 28 -5.358 1.988 -3.160 1.00 0.00 C ATOM 407 O TRP A 28 -6.433 1.972 -3.726 1.00 0.00 O ATOM 408 CB TRP A 28 -5.427 3.382 -1.094 1.00 0.00 C ATOM 409 CG TRP A 28 -6.917 3.388 -1.204 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.684 4.487 -1.381 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.831 2.256 -1.148 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.012 4.102 -1.435 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.154 2.735 -1.296 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.642 0.872 -0.983 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.251 1.871 -1.280 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.741 -0.001 -0.967 1.00 0.00 C ATOM 417 CH2 TRP A 28 -10.043 0.498 -1.116 1.00 0.00 C ATOM 0 H TRP A 28 -6.148 4.533 -3.555 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.729 3.132 -2.470 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.102 2.558 -0.459 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.083 4.303 -0.622 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.320 5.500 -1.466 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.791 4.748 -1.562 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.643 0.478 -0.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.252 2.260 -1.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.583 -1.062 -0.839 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.885 -0.178 -1.104 1.00 0.00 H new ATOM 428 N TRP A 29 -4.612 0.927 -3.060 1.00 0.00 N ATOM 429 CA TRP A 29 -5.039 -0.377 -3.637 1.00 0.00 C ATOM 430 C TRP A 29 -4.244 -1.489 -2.953 1.00 0.00 C ATOM 431 O TRP A 29 -3.316 -1.227 -2.213 1.00 0.00 O ATOM 432 CB TRP A 29 -4.708 -0.304 -5.126 1.00 0.00 C ATOM 433 CG TRP A 29 -3.237 -0.145 -5.308 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.376 -1.146 -5.602 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.441 1.067 -5.215 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.099 -0.622 -5.698 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.089 0.741 -5.468 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.761 2.406 -4.940 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.088 1.712 -5.449 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.759 3.386 -4.920 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.426 3.040 -5.175 1.00 0.00 C ATOM 0 H TRP A 29 -3.705 0.907 -2.593 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.100 -0.580 -3.492 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.050 -1.208 -5.629 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.233 0.534 -5.584 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.642 -2.184 -5.739 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.268 -1.173 -5.912 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.786 2.683 -4.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.939 1.440 -5.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.016 4.413 -4.707 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.341 3.800 -5.160 1.00 0.00 H new ATOM 452 N GLU A 30 -4.593 -2.719 -3.175 1.00 0.00 N ATOM 453 CA GLU A 30 -3.841 -3.819 -2.511 1.00 0.00 C ATOM 454 C GLU A 30 -2.901 -4.499 -3.512 1.00 0.00 C ATOM 455 O GLU A 30 -3.089 -4.418 -4.710 1.00 0.00 O ATOM 456 CB GLU A 30 -4.913 -4.797 -2.027 1.00 0.00 C ATOM 457 CG GLU A 30 -5.757 -5.261 -3.214 1.00 0.00 C ATOM 458 CD GLU A 30 -5.803 -6.789 -3.240 1.00 0.00 C ATOM 459 OE1 GLU A 30 -4.852 -7.399 -2.778 1.00 0.00 O ATOM 460 OE2 GLU A 30 -6.788 -7.326 -3.721 1.00 0.00 O ATOM 0 H GLU A 30 -5.359 -3.013 -3.781 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.220 -3.458 -1.691 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.445 -5.654 -1.543 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.548 -4.317 -1.282 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.767 -4.857 -3.136 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.334 -4.883 -4.145 1.00 0.00 H new ATOM 622 N ILE A 42 -1.163 -2.940 1.054 1.00 0.00 N ATOM 623 CA ILE A 42 -1.829 -1.840 0.299 1.00 0.00 C ATOM 624 C ILE A 42 -0.844 -0.694 0.046 1.00 0.00 C ATOM 625 O ILE A 42 -0.192 -0.211 0.950 1.00 0.00 O ATOM 626 CB ILE A 42 -2.974 -1.381 1.208 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.167 -2.317 1.034 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.396 0.044 0.839 1.00 0.00 C ATOM 629 CD1 ILE A 42 -4.193 -3.333 2.178 1.00 0.00 C ATOM 0 HA ILE A 42 -2.187 -2.164 -0.678 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.635 -1.400 2.244 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.094 -1.743 1.023 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.100 -2.834 0.077 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.210 0.362 1.490 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.548 0.718 0.962 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.730 0.067 -0.198 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.045 -4.001 2.052 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.272 -3.915 2.169 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.281 -2.808 3.129 1.00 0.00 H new ATOM 641 N PHE A 43 -0.742 -0.247 -1.176 1.00 0.00 N ATOM 642 CA PHE A 43 0.188 0.877 -1.483 1.00 0.00 C ATOM 643 C PHE A 43 -0.606 2.178 -1.624 1.00 0.00 C ATOM 644 O PHE A 43 -1.653 2.214 -2.243 1.00 0.00 O ATOM 645 CB PHE A 43 0.855 0.502 -2.808 1.00 0.00 C ATOM 646 CG PHE A 43 1.890 -0.571 -2.563 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.505 -1.809 -2.030 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.235 -0.329 -2.867 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.466 -2.801 -1.801 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.195 -1.323 -2.638 1.00 0.00 C ATOM 651 CZ PHE A 43 3.810 -2.558 -2.105 1.00 0.00 C ATOM 0 H PHE A 43 -1.262 -0.611 -1.974 1.00 0.00 H new ATOM 0 HA PHE A 43 0.927 1.033 -0.697 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.107 0.146 -3.516 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.323 1.380 -3.253 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.468 -1.997 -1.796 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.532 0.624 -3.278 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.170 -3.755 -1.389 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.232 -1.136 -2.873 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.550 -3.324 -1.928 1.00 0.00 H new ATOM 661 N TYR A 44 -0.123 3.243 -1.045 1.00 0.00 N ATOM 662 CA TYR A 44 -0.856 4.540 -1.136 1.00 0.00 C ATOM 663 C TYR A 44 -0.093 5.542 -2.000 1.00 0.00 C ATOM 664 O TYR A 44 0.978 5.976 -1.639 1.00 0.00 O ATOM 665 CB TYR A 44 -0.896 5.075 0.290 1.00 0.00 C ATOM 666 CG TYR A 44 -1.752 4.212 1.178 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.846 3.506 0.664 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.454 4.145 2.539 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.635 2.733 1.525 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.242 3.379 3.397 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.335 2.672 2.891 1.00 0.00 C ATOM 672 OH TYR A 44 -4.117 1.913 3.737 1.00 0.00 O ATOM 0 H TYR A 44 0.747 3.272 -0.513 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.843 4.399 -1.577 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.116 5.121 0.691 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.284 6.094 0.287 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.080 3.557 -0.389 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.608 4.690 2.931 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.478 2.182 1.134 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.008 3.332 4.450 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.770 1.980 4.651 1.00 0.00 H new ATOM 682 N LYS A 45 -0.641 5.945 -3.111 1.00 0.00 N ATOM 683 CA LYS A 45 0.067 6.954 -3.955 1.00 0.00 C ATOM 684 C LYS A 45 -0.449 8.362 -3.657 1.00 0.00 C ATOM 685 O LYS A 45 -1.566 8.711 -3.981 1.00 0.00 O ATOM 686 CB LYS A 45 -0.226 6.579 -5.407 1.00 0.00 C ATOM 687 CG LYS A 45 1.060 6.138 -6.103 1.00 0.00 C ATOM 688 CD LYS A 45 0.851 6.170 -7.615 1.00 0.00 C ATOM 689 CE LYS A 45 1.782 7.211 -8.241 1.00 0.00 C ATOM 690 NZ LYS A 45 1.622 7.032 -9.711 1.00 0.00 N ATOM 0 H LYS A 45 -1.540 5.625 -3.471 1.00 0.00 H new ATOM 0 HA LYS A 45 1.138 6.954 -3.752 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.962 5.776 -5.442 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.659 7.431 -5.931 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.883 6.797 -5.824 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.334 5.133 -5.783 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.050 5.187 -8.041 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.187 6.412 -7.844 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.509 8.221 -7.934 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.816 7.052 -7.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.230 7.711 -10.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.895 6.064 -9.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.629 7.196 -9.975 1.00 0.00 H new ATOM 704 N CYS A 46 0.366 9.177 -3.050 1.00 0.00 N ATOM 705 CA CYS A 46 -0.062 10.570 -2.740 1.00 0.00 C ATOM 706 C CYS A 46 -0.651 11.216 -4.000 1.00 0.00 C ATOM 707 O CYS A 46 -0.231 10.941 -5.106 1.00 0.00 O ATOM 708 CB CYS A 46 1.235 11.259 -2.291 1.00 0.00 C ATOM 709 SG CYS A 46 1.211 13.031 -2.676 1.00 0.00 S ATOM 0 H CYS A 46 1.313 8.939 -2.754 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.837 10.637 -1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.370 11.120 -1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.087 10.790 -2.783 1.00 0.00 H new ATOM 0 HG CYS A 46 2.167 13.629 -2.029 1.00 0.00 H new ATOM 715 N THR A 47 -1.629 12.062 -3.836 1.00 0.00 N ATOM 716 CA THR A 47 -2.256 12.718 -5.022 1.00 0.00 C ATOM 717 C THR A 47 -1.652 14.107 -5.253 1.00 0.00 C ATOM 718 O THR A 47 -2.354 15.064 -5.511 1.00 0.00 O ATOM 719 CB THR A 47 -3.743 12.836 -4.675 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.930 13.917 -3.774 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.228 11.538 -4.027 1.00 0.00 C ATOM 0 H THR A 47 -2.023 12.329 -2.934 1.00 0.00 H new ATOM 0 HA THR A 47 -2.091 12.146 -5.935 1.00 0.00 H new ATOM 0 HB THR A 47 -4.315 13.016 -5.586 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.727 14.761 -4.229 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.286 11.627 -3.782 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.084 10.709 -4.720 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.659 11.351 -3.116 1.00 0.00 H new ATOM 729 N LYS A 48 -0.356 14.225 -5.167 1.00 0.00 N ATOM 730 CA LYS A 48 0.285 15.553 -5.389 1.00 0.00 C ATOM 731 C LYS A 48 1.627 15.374 -6.100 1.00 0.00 C ATOM 732 O LYS A 48 1.765 15.670 -7.271 1.00 0.00 O ATOM 733 CB LYS A 48 0.496 16.135 -3.991 1.00 0.00 C ATOM 734 CG LYS A 48 1.171 17.503 -4.106 1.00 0.00 C ATOM 735 CD LYS A 48 0.818 18.352 -2.882 1.00 0.00 C ATOM 736 CE LYS A 48 -0.032 19.548 -3.317 1.00 0.00 C ATOM 737 NZ LYS A 48 0.262 20.611 -2.317 1.00 0.00 N ATOM 0 H LYS A 48 0.286 13.462 -4.953 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.325 16.206 -6.012 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.460 16.231 -3.477 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.112 15.462 -3.394 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.252 17.382 -4.178 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.845 18.006 -5.017 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.273 17.751 -2.154 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.728 18.698 -2.392 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.228 19.871 -4.325 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.093 19.297 -3.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.284 21.465 -2.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.001 20.277 -1.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.278 20.834 -2.336 1.00 0.00 H new ATOM 751 N CYS A 49 2.617 14.890 -5.404 1.00 0.00 N ATOM 752 CA CYS A 49 3.948 14.692 -6.042 1.00 0.00 C ATOM 753 C CYS A 49 3.997 13.334 -6.745 1.00 0.00 C ATOM 754 O CYS A 49 4.849 13.082 -7.574 1.00 0.00 O ATOM 755 CB CYS A 49 4.954 14.743 -4.892 1.00 0.00 C ATOM 756 SG CYS A 49 4.787 13.256 -3.876 1.00 0.00 S ATOM 0 H CYS A 49 2.562 14.623 -4.421 1.00 0.00 H new ATOM 0 HA CYS A 49 4.161 15.448 -6.798 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.968 14.815 -5.285 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.783 15.632 -4.285 1.00 0.00 H new ATOM 0 HG CYS A 49 3.563 13.157 -3.449 1.00 0.00 H new ATOM 762 N GLY A 50 3.085 12.458 -6.423 1.00 0.00 N ATOM 763 CA GLY A 50 3.075 11.122 -7.074 1.00 0.00 C ATOM 764 C GLY A 50 4.033 10.178 -6.347 1.00 0.00 C ATOM 765 O GLY A 50 4.898 9.575 -6.951 1.00 0.00 O ATOM 0 H GLY A 50 2.347 12.612 -5.736 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.066 10.710 -7.061 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.368 11.216 -8.120 1.00 0.00 H new ATOM 769 N HIS A 51 3.878 10.025 -5.059 1.00 0.00 N ATOM 770 CA HIS A 51 4.772 9.099 -4.312 1.00 0.00 C ATOM 771 C HIS A 51 3.923 7.982 -3.722 1.00 0.00 C ATOM 772 O HIS A 51 2.757 8.174 -3.444 1.00 0.00 O ATOM 773 CB HIS A 51 5.401 9.946 -3.204 1.00 0.00 C ATOM 774 CG HIS A 51 6.168 9.053 -2.266 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.971 8.021 -2.723 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.265 9.025 -0.896 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.512 7.421 -1.648 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.114 7.993 -0.508 1.00 0.00 N ATOM 0 H HIS A 51 3.173 10.500 -4.495 1.00 0.00 H new ATOM 0 HA HIS A 51 5.540 8.645 -4.939 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.065 10.694 -3.636 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.626 10.485 -2.659 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.759 9.701 -0.223 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.186 6.579 -1.700 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.376 7.730 0.442 1.00 0.00 H new ATOM 786 N THR A 52 4.467 6.816 -3.531 1.00 0.00 N ATOM 787 CA THR A 52 3.627 5.735 -2.961 1.00 0.00 C ATOM 788 C THR A 52 4.433 4.809 -2.051 1.00 0.00 C ATOM 789 O THR A 52 5.573 4.482 -2.316 1.00 0.00 O ATOM 790 CB THR A 52 3.050 4.983 -4.168 1.00 0.00 C ATOM 791 OG1 THR A 52 1.725 4.587 -3.858 1.00 0.00 O ATOM 792 CG2 THR A 52 3.880 3.739 -4.499 1.00 0.00 C ATOM 0 H THR A 52 5.434 6.569 -3.740 1.00 0.00 H new ATOM 0 HA THR A 52 2.837 6.139 -2.328 1.00 0.00 H new ATOM 0 HB THR A 52 3.069 5.644 -5.035 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.694 3.615 -3.734 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.445 3.229 -5.358 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.903 4.035 -4.733 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.884 3.066 -3.642 1.00 0.00 H new ATOM 800 N TRP A 53 3.824 4.373 -0.986 1.00 0.00 N ATOM 801 CA TRP A 53 4.510 3.449 -0.047 1.00 0.00 C ATOM 802 C TRP A 53 3.609 2.231 0.184 1.00 0.00 C ATOM 803 O TRP A 53 2.868 1.838 -0.697 1.00 0.00 O ATOM 804 CB TRP A 53 4.729 4.261 1.236 1.00 0.00 C ATOM 805 CG TRP A 53 3.477 4.992 1.607 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.690 4.683 2.660 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.860 6.148 0.959 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.630 5.570 2.702 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.687 6.488 1.673 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.196 6.925 -0.167 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.878 7.557 1.283 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.379 8.001 -0.559 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.223 8.312 0.165 1.00 0.00 C ATOM 0 H TRP A 53 2.870 4.621 -0.724 1.00 0.00 H new ATOM 0 HA TRP A 53 5.463 3.074 -0.420 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.025 3.598 2.048 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.543 4.971 1.091 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.861 3.875 3.356 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.895 5.548 3.408 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.086 6.693 -0.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.012 7.797 1.846 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.646 8.590 -1.424 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.598 9.137 -0.143 1.00 0.00 H new ATOM 824 N ARG A 54 3.653 1.617 1.333 1.00 0.00 N ATOM 825 CA ARG A 54 2.782 0.423 1.546 1.00 0.00 C ATOM 826 C ARG A 54 2.075 0.482 2.902 1.00 0.00 C ATOM 827 O ARG A 54 2.445 1.234 3.781 1.00 0.00 O ATOM 828 CB ARG A 54 3.729 -0.776 1.483 1.00 0.00 C ATOM 829 CG ARG A 54 4.644 -0.780 2.711 1.00 0.00 C ATOM 830 CD ARG A 54 6.045 -0.318 2.305 1.00 0.00 C ATOM 831 NE ARG A 54 6.939 -0.818 3.387 1.00 0.00 N ATOM 832 CZ ARG A 54 8.049 -0.188 3.660 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.654 0.499 2.729 1.00 0.00 N ATOM 834 NH2 ARG A 54 8.552 -0.245 4.862 1.00 0.00 N ATOM 0 H ARG A 54 4.242 1.882 2.122 1.00 0.00 H new ATOM 0 HA ARG A 54 1.992 0.365 0.797 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.156 -1.702 1.442 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.327 -0.731 0.573 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.241 -0.121 3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.690 -1.781 3.140 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.331 -0.726 1.336 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.095 0.768 2.221 1.00 0.00 H new ATOM 0 HE ARG A 54 6.684 -1.653 3.914 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.259 0.543 1.790 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.522 0.992 2.941 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.078 -0.782 5.588 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.419 0.247 5.076 1.00 0.00 H new