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 161:sc= -1.44 USER MOD Set 1.2: A 21 CYS SG : rot -59:sc= -1.62! USER MOD Set 1.3: A 23 ASN : amide:sc= -4.8! C(o=-20!,f=-19!) USER MOD Set 1.4: A 46 CYS SG : rot -150:sc= -4.11! USER MOD Set 1.5: A 47 THR OG1 : rot 67:sc= 0.381 USER MOD Set 1.6: A 49 CYS SG : rot 118:sc= -2! USER MOD Set 1.7: A 51 HIS : no HD1:sc= -6.73 K(o=-20,f=-16) USER MOD Single : A 13 THR OG1 : rot -33:sc= 0.649 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 84:sc= 0.217 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 150:sc= -4.59! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.564 6.516 -3.713 1.00 0.00 N ATOM 188 CA THR A 13 -8.498 7.198 -2.926 1.00 0.00 C ATOM 189 C THR A 13 -8.835 7.174 -1.436 1.00 0.00 C ATOM 190 O THR A 13 -9.947 6.889 -1.041 1.00 0.00 O ATOM 191 CB THR A 13 -8.478 8.636 -3.444 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.810 9.091 -3.630 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.726 8.689 -4.773 1.00 0.00 C ATOM 0 HA THR A 13 -7.531 6.708 -3.039 1.00 0.00 H new ATOM 0 HB THR A 13 -7.976 9.277 -2.720 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.378 8.339 -3.901 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.712 9.714 -5.142 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.703 8.342 -4.626 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.226 8.049 -5.500 1.00 0.00 H new ATOM 201 N THR A 14 -7.877 7.478 -0.607 1.00 0.00 N ATOM 202 CA THR A 14 -8.128 7.482 0.861 1.00 0.00 C ATOM 203 C THR A 14 -7.416 8.673 1.502 1.00 0.00 C ATOM 204 O THR A 14 -6.475 9.212 0.955 1.00 0.00 O ATOM 205 CB THR A 14 -7.534 6.169 1.370 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.716 6.084 2.776 1.00 0.00 O ATOM 207 CG2 THR A 14 -6.040 6.128 1.043 1.00 0.00 C ATOM 0 H THR A 14 -6.927 7.725 -0.884 1.00 0.00 H new ATOM 0 HA THR A 14 -9.187 7.568 1.103 1.00 0.00 H new ATOM 0 HB THR A 14 -8.034 5.329 0.888 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.337 5.242 3.105 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.614 5.192 1.405 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.902 6.196 -0.036 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.539 6.966 1.527 1.00 0.00 H new ATOM 215 N LYS A 15 -7.853 9.090 2.656 1.00 0.00 N ATOM 216 CA LYS A 15 -7.191 10.246 3.318 1.00 0.00 C ATOM 217 C LYS A 15 -5.942 9.777 4.068 1.00 0.00 C ATOM 218 O LYS A 15 -6.017 9.044 5.033 1.00 0.00 O ATOM 219 CB LYS A 15 -8.232 10.804 4.292 1.00 0.00 C ATOM 220 CG LYS A 15 -9.570 10.978 3.570 1.00 0.00 C ATOM 221 CD LYS A 15 -10.010 12.442 3.656 1.00 0.00 C ATOM 222 CE LYS A 15 -11.515 12.510 3.922 1.00 0.00 C ATOM 223 NZ LYS A 15 -11.888 13.930 3.674 1.00 0.00 N ATOM 0 H LYS A 15 -8.636 8.683 3.167 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.866 11.001 2.602 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.350 10.129 5.140 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.895 11.761 4.691 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.474 10.677 2.527 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.325 10.333 4.020 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.466 12.950 4.453 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.771 12.959 2.727 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.063 11.837 3.262 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.749 12.214 4.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.908 14.055 3.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.356 14.547 4.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.661 14.182 2.691 1.00 0.00 H new ATOM 237 N ILE A 16 -4.798 10.206 3.622 1.00 0.00 N ATOM 238 CA ILE A 16 -3.525 9.811 4.287 1.00 0.00 C ATOM 239 C ILE A 16 -2.485 10.897 4.023 1.00 0.00 C ATOM 240 O ILE A 16 -2.736 11.822 3.282 1.00 0.00 O ATOM 241 CB ILE A 16 -3.118 8.488 3.633 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.026 7.820 4.468 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.589 8.746 2.221 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.077 6.307 4.250 1.00 0.00 C ATOM 0 H ILE A 16 -4.687 10.821 2.816 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.620 9.695 5.367 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.989 7.835 3.578 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.047 8.207 4.184 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.167 8.052 5.524 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.301 7.800 1.762 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.367 9.219 1.622 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.721 9.403 2.272 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.299 5.827 4.844 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.052 5.928 4.555 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.916 6.086 3.195 1.00 0.00 H new ATOM 256 N THR A 17 -1.332 10.820 4.616 1.00 0.00 N ATOM 257 CA THR A 17 -0.332 11.891 4.363 1.00 0.00 C ATOM 258 C THR A 17 0.831 11.385 3.516 1.00 0.00 C ATOM 259 O THR A 17 0.999 10.202 3.300 1.00 0.00 O ATOM 260 CB THR A 17 0.156 12.330 5.736 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.777 11.922 6.726 1.00 0.00 O ATOM 262 CG2 THR A 17 0.289 13.850 5.743 1.00 0.00 C ATOM 0 H THR A 17 -1.040 10.079 5.253 1.00 0.00 H new ATOM 0 HA THR A 17 -0.775 12.715 3.805 1.00 0.00 H new ATOM 0 HB THR A 17 1.122 11.874 5.954 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.461 12.204 7.610 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.638 14.180 6.721 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.005 14.156 4.980 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.681 14.301 5.533 1.00 0.00 H new ATOM 270 N CYS A 18 1.626 12.292 3.025 1.00 0.00 N ATOM 271 CA CYS A 18 2.781 11.906 2.173 1.00 0.00 C ATOM 272 C CYS A 18 4.089 12.453 2.764 1.00 0.00 C ATOM 273 O CYS A 18 4.334 13.643 2.710 1.00 0.00 O ATOM 274 CB CYS A 18 2.482 12.572 0.837 1.00 0.00 C ATOM 275 SG CYS A 18 3.881 12.355 -0.287 1.00 0.00 S ATOM 0 H CYS A 18 1.523 13.295 3.180 1.00 0.00 H new ATOM 0 HA CYS A 18 2.906 10.826 2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.582 12.140 0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.286 13.634 0.986 1.00 0.00 H new ATOM 0 HG CYS A 18 3.487 12.541 -1.512 1.00 0.00 H new ATOM 280 N PRO A 19 4.896 11.573 3.306 1.00 0.00 N ATOM 281 CA PRO A 19 6.189 11.990 3.903 1.00 0.00 C ATOM 282 C PRO A 19 7.124 12.582 2.839 1.00 0.00 C ATOM 283 O PRO A 19 8.192 13.072 3.148 1.00 0.00 O ATOM 284 CB PRO A 19 6.749 10.672 4.445 1.00 0.00 C ATOM 285 CG PRO A 19 5.749 9.541 4.133 1.00 0.00 C ATOM 286 CD PRO A 19 4.563 10.130 3.362 1.00 0.00 C ATOM 0 HA PRO A 19 6.083 12.765 4.662 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.716 10.457 3.990 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.912 10.745 5.520 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.232 8.761 3.544 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.405 9.076 5.057 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.472 9.696 2.366 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.618 9.952 3.875 1.00 0.00 H new ATOM 294 N LYS A 20 6.742 12.537 1.589 1.00 0.00 N ATOM 295 CA LYS A 20 7.625 13.095 0.524 1.00 0.00 C ATOM 296 C LYS A 20 7.359 14.591 0.331 1.00 0.00 C ATOM 297 O LYS A 20 8.211 15.419 0.587 1.00 0.00 O ATOM 298 CB LYS A 20 7.260 12.320 -0.741 1.00 0.00 C ATOM 299 CG LYS A 20 8.528 12.045 -1.553 1.00 0.00 C ATOM 300 CD LYS A 20 9.035 10.635 -1.246 1.00 0.00 C ATOM 301 CE LYS A 20 10.528 10.687 -0.917 1.00 0.00 C ATOM 302 NZ LYS A 20 10.851 9.330 -0.392 1.00 0.00 N ATOM 0 H LYS A 20 5.861 12.140 1.262 1.00 0.00 H new ATOM 0 HA LYS A 20 8.681 12.995 0.776 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.773 11.381 -0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.549 12.891 -1.338 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.319 12.144 -2.618 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.295 12.780 -1.309 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.482 10.213 -0.407 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.863 9.982 -2.101 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.120 10.920 -1.802 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.743 11.458 -0.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.860 9.285 -0.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.277 9.139 0.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.642 8.617 -1.120 1.00 0.00 H new ATOM 316 N CYS A 21 6.188 14.945 -0.126 1.00 0.00 N ATOM 317 CA CYS A 21 5.883 16.391 -0.340 1.00 0.00 C ATOM 318 C CYS A 21 4.983 16.922 0.783 1.00 0.00 C ATOM 319 O CYS A 21 4.778 18.112 0.914 1.00 0.00 O ATOM 320 CB CYS A 21 5.175 16.458 -1.698 1.00 0.00 C ATOM 321 SG CYS A 21 3.470 15.870 -1.544 1.00 0.00 S ATOM 0 H CYS A 21 5.433 14.300 -0.360 1.00 0.00 H new ATOM 0 HA CYS A 21 6.782 17.007 -0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.182 17.483 -2.070 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.712 15.851 -2.427 1.00 0.00 H new ATOM 0 HG CYS A 21 3.471 14.644 -1.112 1.00 0.00 H new ATOM 326 N GLY A 22 4.458 16.050 1.600 1.00 0.00 N ATOM 327 CA GLY A 22 3.588 16.508 2.723 1.00 0.00 C ATOM 328 C GLY A 22 2.126 16.566 2.273 1.00 0.00 C ATOM 329 O GLY A 22 1.300 17.189 2.909 1.00 0.00 O ATOM 0 H GLY A 22 4.593 15.041 1.539 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.688 15.829 3.570 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.910 17.492 3.064 1.00 0.00 H new ATOM 333 N ASN A 23 1.795 15.920 1.189 1.00 0.00 N ATOM 334 CA ASN A 23 0.379 15.944 0.719 1.00 0.00 C ATOM 335 C ASN A 23 -0.550 15.483 1.844 1.00 0.00 C ATOM 336 O ASN A 23 -0.106 15.088 2.903 1.00 0.00 O ATOM 337 CB ASN A 23 0.326 14.966 -0.455 1.00 0.00 C ATOM 338 CG ASN A 23 -1.051 15.041 -1.116 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.784 14.075 -1.131 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.438 16.158 -1.664 1.00 0.00 N ATOM 0 H ASN A 23 2.438 15.379 0.611 1.00 0.00 H new ATOM 0 HA ASN A 23 0.058 16.943 0.424 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.103 15.208 -1.180 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.520 13.951 -0.107 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.356 16.219 -2.105 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.823 16.972 -1.652 1.00 0.00 H new ATOM 347 N ASP A 24 -1.836 15.526 1.627 1.00 0.00 N ATOM 348 CA ASP A 24 -2.783 15.085 2.690 1.00 0.00 C ATOM 349 C ASP A 24 -3.644 13.923 2.188 1.00 0.00 C ATOM 350 O ASP A 24 -4.508 13.430 2.888 1.00 0.00 O ATOM 351 CB ASP A 24 -3.650 16.310 2.988 1.00 0.00 C ATOM 352 CG ASP A 24 -4.133 16.929 1.674 1.00 0.00 C ATOM 353 OD1 ASP A 24 -3.406 17.737 1.121 1.00 0.00 O ATOM 354 OD2 ASP A 24 -5.222 16.585 1.245 1.00 0.00 O ATOM 0 H ASP A 24 -2.271 15.847 0.762 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.264 14.730 3.580 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.504 16.023 3.602 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.079 17.042 3.558 1.00 0.00 H new ATOM 359 N THR A 25 -3.414 13.469 0.985 1.00 0.00 N ATOM 360 CA THR A 25 -4.228 12.330 0.465 1.00 0.00 C ATOM 361 C THR A 25 -3.416 11.473 -0.507 1.00 0.00 C ATOM 362 O THR A 25 -2.358 11.856 -0.963 1.00 0.00 O ATOM 363 CB THR A 25 -5.401 12.968 -0.269 1.00 0.00 C ATOM 364 OG1 THR A 25 -6.019 13.936 0.567 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.410 11.884 -0.640 1.00 0.00 C ATOM 0 H THR A 25 -2.707 13.832 0.346 1.00 0.00 H new ATOM 0 HA THR A 25 -4.551 11.676 1.275 1.00 0.00 H new ATOM 0 HB THR A 25 -5.044 13.458 -1.175 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.536 14.786 0.496 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.252 12.335 -1.166 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.932 11.147 -1.285 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.768 11.395 0.266 1.00 0.00 H new ATOM 373 N ALA A 26 -3.912 10.313 -0.828 1.00 0.00 N ATOM 374 CA ALA A 26 -3.181 9.421 -1.777 1.00 0.00 C ATOM 375 C ALA A 26 -4.118 8.336 -2.320 1.00 0.00 C ATOM 376 O ALA A 26 -5.083 7.968 -1.682 1.00 0.00 O ATOM 377 CB ALA A 26 -2.067 8.795 -0.937 1.00 0.00 C ATOM 0 H ALA A 26 -4.794 9.940 -0.475 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.794 9.962 -2.641 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.477 8.121 -1.559 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.424 9.581 -0.542 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.505 8.236 -0.111 1.00 0.00 H new ATOM 383 N TYR A 27 -3.827 7.789 -3.474 1.00 0.00 N ATOM 384 CA TYR A 27 -4.699 6.701 -4.005 1.00 0.00 C ATOM 385 C TYR A 27 -4.331 5.418 -3.263 1.00 0.00 C ATOM 386 O TYR A 27 -3.284 5.341 -2.650 1.00 0.00 O ATOM 387 CB TYR A 27 -4.358 6.558 -5.494 1.00 0.00 C ATOM 388 CG TYR A 27 -4.494 7.886 -6.200 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.729 8.281 -6.731 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.379 8.718 -6.335 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.842 9.512 -7.393 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.491 9.944 -6.995 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.723 10.343 -7.524 1.00 0.00 C ATOM 394 OH TYR A 27 -4.833 11.553 -8.178 1.00 0.00 O ATOM 0 H TYR A 27 -3.035 8.045 -4.063 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.761 6.908 -3.874 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.340 6.183 -5.605 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.020 5.825 -5.956 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.592 7.639 -6.631 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.427 8.412 -5.927 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.793 9.819 -7.802 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.627 10.584 -7.097 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.963 12.005 -8.178 1.00 0.00 H new ATOM 404 N TRP A 28 -5.155 4.412 -3.290 1.00 0.00 N ATOM 405 CA TRP A 28 -4.776 3.177 -2.552 1.00 0.00 C ATOM 406 C TRP A 28 -5.400 1.927 -3.155 1.00 0.00 C ATOM 407 O TRP A 28 -6.538 1.913 -3.580 1.00 0.00 O ATOM 408 CB TRP A 28 -5.295 3.370 -1.133 1.00 0.00 C ATOM 409 CG TRP A 28 -6.786 3.276 -1.124 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.632 4.324 -1.242 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.619 2.089 -0.992 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.932 3.855 -1.188 1.00 0.00 N ATOM 413 CE2 TRP A 28 -8.976 2.483 -1.034 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.329 0.721 -0.840 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.011 1.553 -0.929 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.367 -0.219 -0.734 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.705 0.197 -0.779 1.00 0.00 C ATOM 0 H TRP A 28 -6.051 4.387 -3.776 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.697 3.032 -2.594 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.869 2.613 -0.474 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.980 4.340 -0.749 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.341 5.357 -1.359 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.758 4.450 -1.254 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.301 0.391 -0.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.040 1.878 -0.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.133 -1.267 -0.617 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.499 -0.530 -0.698 1.00 0.00 H new ATOM 428 N TRP A 29 -4.651 0.867 -3.151 1.00 0.00 N ATOM 429 CA TRP A 29 -5.152 -0.426 -3.671 1.00 0.00 C ATOM 430 C TRP A 29 -4.416 -1.542 -2.933 1.00 0.00 C ATOM 431 O TRP A 29 -3.559 -1.281 -2.112 1.00 0.00 O ATOM 432 CB TRP A 29 -4.837 -0.423 -5.167 1.00 0.00 C ATOM 433 CG TRP A 29 -3.376 -0.200 -5.387 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.487 -1.172 -5.688 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.622 1.048 -5.338 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.236 -0.603 -5.835 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.266 0.762 -5.627 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.973 2.388 -5.074 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.298 1.765 -5.654 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -2.000 3.396 -5.101 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.665 3.087 -5.390 1.00 0.00 C ATOM 0 H TRP A 29 -3.693 0.843 -2.802 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.221 -0.576 -3.521 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.138 -1.372 -5.611 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.411 0.359 -5.665 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.716 -2.222 -5.796 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.393 -1.128 -6.069 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.999 2.639 -4.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.730 1.521 -5.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.282 4.419 -4.897 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.079 3.869 -5.409 1.00 0.00 H new ATOM 452 N GLU A 30 -4.735 -2.774 -3.185 1.00 0.00 N ATOM 453 CA GLU A 30 -4.035 -3.863 -2.450 1.00 0.00 C ATOM 454 C GLU A 30 -3.076 -4.614 -3.381 1.00 0.00 C ATOM 455 O GLU A 30 -3.231 -4.608 -4.586 1.00 0.00 O ATOM 456 CB GLU A 30 -5.147 -4.793 -1.964 1.00 0.00 C ATOM 457 CG GLU A 30 -5.752 -5.536 -3.158 1.00 0.00 C ATOM 458 CD GLU A 30 -7.094 -6.149 -2.750 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.120 -6.866 -1.763 1.00 0.00 O ATOM 460 OE2 GLU A 30 -8.072 -5.892 -3.432 1.00 0.00 O ATOM 0 H GLU A 30 -5.440 -3.076 -3.858 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.434 -3.478 -1.627 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.749 -5.506 -1.242 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.918 -4.218 -1.452 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.892 -4.850 -3.994 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.071 -6.317 -3.497 1.00 0.00 H new ATOM 622 N ILE A 42 -0.991 -2.838 0.943 1.00 0.00 N ATOM 623 CA ILE A 42 -1.740 -1.761 0.234 1.00 0.00 C ATOM 624 C ILE A 42 -0.793 -0.610 -0.113 1.00 0.00 C ATOM 625 O ILE A 42 -0.150 -0.043 0.748 1.00 0.00 O ATOM 626 CB ILE A 42 -2.808 -1.294 1.229 1.00 0.00 C ATOM 627 CG1 ILE A 42 -3.985 -2.269 1.209 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.303 0.109 0.847 1.00 0.00 C ATOM 629 CD1 ILE A 42 -3.583 -3.572 1.903 1.00 0.00 C ATOM 0 HA ILE A 42 -2.181 -2.109 -0.700 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.374 -1.262 2.228 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.845 -1.827 1.712 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.286 -2.470 0.181 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.062 0.434 1.559 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.466 0.807 0.865 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.733 0.083 -0.154 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.423 -4.266 1.888 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.736 -4.016 1.380 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -3.303 -3.363 2.936 1.00 0.00 H new ATOM 641 N PHE A 43 -0.711 -0.251 -1.362 1.00 0.00 N ATOM 642 CA PHE A 43 0.186 0.872 -1.745 1.00 0.00 C ATOM 643 C PHE A 43 -0.608 2.178 -1.754 1.00 0.00 C ATOM 644 O PHE A 43 -1.751 2.219 -2.168 1.00 0.00 O ATOM 645 CB PHE A 43 0.697 0.531 -3.143 1.00 0.00 C ATOM 646 CG PHE A 43 1.765 -0.533 -3.040 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.453 -1.788 -2.502 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.067 -0.265 -3.480 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.442 -2.773 -2.403 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.057 -1.250 -3.382 1.00 0.00 C ATOM 651 CZ PHE A 43 3.745 -2.504 -2.843 1.00 0.00 C ATOM 0 H PHE A 43 -1.223 -0.684 -2.131 1.00 0.00 H new ATOM 0 HA PHE A 43 1.014 1.002 -1.048 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.124 0.178 -3.767 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.101 1.423 -3.622 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.449 -1.996 -2.163 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.308 0.702 -3.895 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.201 -3.740 -1.988 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.061 -1.043 -3.722 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.509 -3.264 -2.766 1.00 0.00 H new ATOM 661 N TYR A 44 -0.016 3.237 -1.283 1.00 0.00 N ATOM 662 CA TYR A 44 -0.735 4.540 -1.240 1.00 0.00 C ATOM 663 C TYR A 44 -0.061 5.560 -2.155 1.00 0.00 C ATOM 664 O TYR A 44 1.050 5.983 -1.905 1.00 0.00 O ATOM 665 CB TYR A 44 -0.603 4.995 0.207 1.00 0.00 C ATOM 666 CG TYR A 44 -1.586 4.260 1.079 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.902 4.063 0.652 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.176 3.790 2.327 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.809 3.391 1.482 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.080 3.121 3.157 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.399 2.921 2.735 1.00 0.00 C ATOM 672 OH TYR A 44 -4.293 2.262 3.552 1.00 0.00 O ATOM 0 H TYR A 44 0.939 3.257 -0.924 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.770 4.446 -1.570 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.412 4.815 0.561 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.778 6.069 0.275 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.219 4.427 -0.314 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.158 3.943 2.653 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.826 3.235 1.154 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.761 2.759 4.123 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.845 2.002 4.384 1.00 0.00 H new ATOM 682 N LYS A 45 -0.717 5.975 -3.201 1.00 0.00 N ATOM 683 CA LYS A 45 -0.083 6.983 -4.097 1.00 0.00 C ATOM 684 C LYS A 45 -0.569 8.392 -3.763 1.00 0.00 C ATOM 685 O LYS A 45 -1.686 8.767 -4.046 1.00 0.00 O ATOM 686 CB LYS A 45 -0.489 6.599 -5.514 1.00 0.00 C ATOM 687 CG LYS A 45 0.739 6.101 -6.269 1.00 0.00 C ATOM 688 CD LYS A 45 0.312 5.596 -7.642 1.00 0.00 C ATOM 689 CE LYS A 45 1.502 5.652 -8.602 1.00 0.00 C ATOM 690 NZ LYS A 45 0.969 5.163 -9.905 1.00 0.00 N ATOM 0 H LYS A 45 -1.650 5.667 -3.473 1.00 0.00 H new ATOM 0 HA LYS A 45 1.001 6.989 -3.979 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.254 5.823 -5.488 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.922 7.458 -6.026 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.467 6.905 -6.374 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.226 5.302 -5.709 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.059 4.574 -7.566 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.507 6.204 -8.026 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.891 6.667 -8.690 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.322 5.026 -8.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.728 5.172 -10.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.612 4.193 -9.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.194 5.782 -10.218 1.00 0.00 H new ATOM 704 N CYS A 46 0.277 9.180 -3.167 1.00 0.00 N ATOM 705 CA CYS A 46 -0.109 10.578 -2.818 1.00 0.00 C ATOM 706 C CYS A 46 -0.703 11.267 -4.053 1.00 0.00 C ATOM 707 O CYS A 46 -0.305 11.011 -5.171 1.00 0.00 O ATOM 708 CB CYS A 46 1.211 11.227 -2.376 1.00 0.00 C ATOM 709 SG CYS A 46 1.213 13.014 -2.696 1.00 0.00 S ATOM 0 H CYS A 46 1.227 8.917 -2.904 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.868 10.646 -2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.368 11.046 -1.313 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.042 10.761 -2.905 1.00 0.00 H new ATOM 0 HG CYS A 46 2.429 13.412 -2.926 1.00 0.00 H new ATOM 715 N THR A 47 -1.660 12.135 -3.860 1.00 0.00 N ATOM 716 CA THR A 47 -2.282 12.831 -5.023 1.00 0.00 C ATOM 717 C THR A 47 -1.626 14.196 -5.240 1.00 0.00 C ATOM 718 O THR A 47 -2.294 15.205 -5.354 1.00 0.00 O ATOM 719 CB THR A 47 -3.753 12.999 -4.642 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.859 13.930 -3.573 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.327 11.649 -4.207 1.00 0.00 C ATOM 0 H THR A 47 -2.037 12.392 -2.948 1.00 0.00 H new ATOM 0 HA THR A 47 -2.160 12.271 -5.950 1.00 0.00 H new ATOM 0 HB THR A 47 -4.313 13.367 -5.502 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.589 14.819 -3.885 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.376 11.770 -3.936 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.244 10.937 -5.028 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.770 11.277 -3.347 1.00 0.00 H new ATOM 729 N LYS A 48 -0.324 14.238 -5.298 1.00 0.00 N ATOM 730 CA LYS A 48 0.370 15.542 -5.509 1.00 0.00 C ATOM 731 C LYS A 48 1.725 15.316 -6.182 1.00 0.00 C ATOM 732 O LYS A 48 1.923 15.661 -7.330 1.00 0.00 O ATOM 733 CB LYS A 48 0.558 16.122 -4.108 1.00 0.00 C ATOM 734 CG LYS A 48 1.342 17.433 -4.200 1.00 0.00 C ATOM 735 CD LYS A 48 0.368 18.613 -4.196 1.00 0.00 C ATOM 736 CE LYS A 48 0.662 19.514 -2.995 1.00 0.00 C ATOM 737 NZ LYS A 48 -0.675 19.842 -2.426 1.00 0.00 N ATOM 0 H LYS A 48 0.290 13.428 -5.209 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.198 16.212 -6.155 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.412 16.298 -3.642 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.091 15.411 -3.477 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.033 17.515 -3.361 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.942 17.447 -5.110 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.464 19.180 -5.122 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.659 18.250 -4.149 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.289 19.005 -2.263 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.194 20.416 -3.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.558 20.458 -1.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.247 20.332 -3.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.155 18.965 -2.140 1.00 0.00 H new ATOM 751 N CYS A 49 2.659 14.745 -5.475 1.00 0.00 N ATOM 752 CA CYS A 49 4.001 14.501 -6.073 1.00 0.00 C ATOM 753 C CYS A 49 4.069 13.094 -6.671 1.00 0.00 C ATOM 754 O CYS A 49 4.994 12.755 -7.381 1.00 0.00 O ATOM 755 CB CYS A 49 4.982 14.638 -4.908 1.00 0.00 C ATOM 756 SG CYS A 49 4.829 13.203 -3.812 1.00 0.00 S ATOM 0 H CYS A 49 2.551 14.437 -4.509 1.00 0.00 H new ATOM 0 HA CYS A 49 4.226 15.197 -6.881 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.002 14.713 -5.285 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.779 15.555 -4.354 1.00 0.00 H new ATOM 0 HG CYS A 49 5.956 12.556 -3.784 1.00 0.00 H new ATOM 762 N GLY A 50 3.099 12.271 -6.384 1.00 0.00 N ATOM 763 CA GLY A 50 3.114 10.888 -6.931 1.00 0.00 C ATOM 764 C GLY A 50 3.931 9.985 -6.005 1.00 0.00 C ATOM 765 O GLY A 50 4.615 9.084 -6.450 1.00 0.00 O ATOM 0 H GLY A 50 2.298 12.497 -5.795 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.096 10.509 -7.021 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.545 10.886 -7.932 1.00 0.00 H new ATOM 769 N HIS A 51 3.857 10.206 -4.720 1.00 0.00 N ATOM 770 CA HIS A 51 4.622 9.346 -3.776 1.00 0.00 C ATOM 771 C HIS A 51 3.857 8.041 -3.572 1.00 0.00 C ATOM 772 O HIS A 51 2.651 8.039 -3.450 1.00 0.00 O ATOM 773 CB HIS A 51 4.694 10.149 -2.475 1.00 0.00 C ATOM 774 CG HIS A 51 5.326 9.315 -1.394 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.219 8.293 -1.674 1.00 0.00 N ATOM 776 CD2 HIS A 51 5.205 9.343 -0.027 1.00 0.00 C ATOM 777 CE1 HIS A 51 6.596 7.752 -0.500 1.00 0.00 C ATOM 778 NE2 HIS A 51 6.006 8.355 0.536 1.00 0.00 N ATOM 0 H HIS A 51 3.301 10.943 -4.286 1.00 0.00 H new ATOM 0 HA HIS A 51 5.619 9.091 -4.136 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.274 11.059 -2.630 1.00 0.00 H new ATOM 0 HB3 HIS A 51 3.693 10.457 -2.171 1.00 0.00 H new ATOM 0 HD2 HIS A 51 4.582 10.029 0.528 1.00 0.00 H new ATOM 0 HE1 HIS A 51 7.291 6.930 -0.407 1.00 0.00 H new ATOM 0 HE2 HIS A 51 6.119 8.138 1.526 1.00 0.00 H new ATOM 786 N THR A 52 4.532 6.928 -3.556 1.00 0.00 N ATOM 787 CA THR A 52 3.806 5.643 -3.379 1.00 0.00 C ATOM 788 C THR A 52 4.535 4.729 -2.393 1.00 0.00 C ATOM 789 O THR A 52 5.622 4.253 -2.656 1.00 0.00 O ATOM 790 CB THR A 52 3.779 5.013 -4.773 1.00 0.00 C ATOM 791 OG1 THR A 52 3.232 5.940 -5.699 1.00 0.00 O ATOM 792 CG2 THR A 52 2.920 3.748 -4.746 1.00 0.00 C ATOM 0 H THR A 52 5.544 6.852 -3.657 1.00 0.00 H new ATOM 0 HA THR A 52 2.806 5.796 -2.972 1.00 0.00 H new ATOM 0 HB THR A 52 4.794 4.754 -5.075 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.623 5.788 -6.584 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.901 3.300 -5.739 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.341 3.037 -4.035 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.904 4.004 -4.444 1.00 0.00 H new ATOM 800 N TRP A 53 3.931 4.465 -1.268 1.00 0.00 N ATOM 801 CA TRP A 53 4.570 3.562 -0.271 1.00 0.00 C ATOM 802 C TRP A 53 3.652 2.361 -0.022 1.00 0.00 C ATOM 803 O TRP A 53 2.856 2.004 -0.867 1.00 0.00 O ATOM 804 CB TRP A 53 4.756 4.404 0.997 1.00 0.00 C ATOM 805 CG TRP A 53 3.471 5.075 1.367 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.668 4.695 2.387 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.835 6.236 0.757 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.575 5.544 2.436 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.635 6.509 1.452 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.178 7.069 -0.324 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.803 7.570 1.087 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.342 8.137 -0.691 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.158 8.385 0.015 1.00 0.00 C ATOM 0 H TRP A 53 3.021 4.836 -0.996 1.00 0.00 H new ATOM 0 HA TRP A 53 5.529 3.169 -0.609 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.092 3.770 1.817 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.531 5.153 0.834 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.850 3.865 3.054 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.819 5.465 3.116 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.089 6.886 -0.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.110 7.757 1.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.614 8.770 -1.522 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.520 9.208 -0.272 1.00 0.00 H new ATOM 824 N ARG A 54 3.749 1.727 1.113 1.00 0.00 N ATOM 825 CA ARG A 54 2.869 0.548 1.366 1.00 0.00 C ATOM 826 C ARG A 54 2.248 0.615 2.763 1.00 0.00 C ATOM 827 O ARG A 54 2.713 1.326 3.631 1.00 0.00 O ATOM 828 CB ARG A 54 3.786 -0.669 1.245 1.00 0.00 C ATOM 829 CG ARG A 54 4.948 -0.539 2.230 1.00 0.00 C ATOM 830 CD ARG A 54 5.935 -1.688 2.008 1.00 0.00 C ATOM 831 NE ARG A 54 7.127 -1.337 2.826 1.00 0.00 N ATOM 832 CZ ARG A 54 8.126 -0.696 2.283 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.946 -1.321 1.484 1.00 0.00 N ATOM 834 NH2 ARG A 54 8.303 0.571 2.539 1.00 0.00 N ATOM 0 H ARG A 54 4.390 1.968 1.869 1.00 0.00 H new ATOM 0 HA ARG A 54 2.038 0.508 0.662 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.225 -1.581 1.448 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.167 -0.750 0.227 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.451 0.418 2.092 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.575 -0.558 3.254 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.508 -2.641 2.321 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.195 -1.787 0.954 1.00 0.00 H new ATOM 0 HE ARG A 54 7.164 -1.597 3.812 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.807 -2.311 1.283 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.726 -0.819 1.060 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.661 1.060 3.163 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.083 1.073 2.115 1.00 0.00 H new