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 23 ASN : amide:sc= -6.3! C(o=-6.4!,f=-11!) USER MOD Set 1.2: A 47 THR OG1 : rot 160:sc= -0.0561 USER MOD Set 2.1: A 18 CYS SG : rot 54:sc= -1.35! USER MOD Set 2.2: A 21 CYS SG : rot -56:sc= -2.64! USER MOD Set 2.3: A 46 CYS SG : rot 162:sc= -1.98! USER MOD Set 2.4: A 49 CYS SG : rot -55:sc= -1.75! USER MOD Set 2.5: A 51 HIS : no HD1:sc= -0.276 K(o=-8,f=-8.6) USER MOD Single : A 13 THR OG1 : rot -40:sc= 0.247 USER MOD Single : A 14 THR OG1 : rot 180:sc=-0.00165 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= -0.144 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+ 161:sc= 0 (180deg=-0.315) USER MOD Single : A 52 THR OG1 : rot 140:sc= -2.02! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.375 6.961 -3.990 1.00 0.00 N ATOM 188 CA THR A 13 -8.319 7.524 -3.102 1.00 0.00 C ATOM 189 C THR A 13 -8.767 7.513 -1.641 1.00 0.00 C ATOM 190 O THR A 13 -9.933 7.368 -1.333 1.00 0.00 O ATOM 191 CB THR A 13 -8.128 8.961 -3.588 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.362 9.659 -3.495 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.652 8.950 -5.039 1.00 0.00 C ATOM 0 HA THR A 13 -7.399 6.942 -3.146 1.00 0.00 H new ATOM 0 HB THR A 13 -7.383 9.459 -2.968 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.093 9.069 -3.772 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.516 9.975 -5.385 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.705 8.415 -5.107 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.395 8.452 -5.662 1.00 0.00 H new ATOM 201 N THR A 14 -7.840 7.676 -0.738 1.00 0.00 N ATOM 202 CA THR A 14 -8.188 7.690 0.709 1.00 0.00 C ATOM 203 C THR A 14 -7.463 8.846 1.396 1.00 0.00 C ATOM 204 O THR A 14 -6.532 9.409 0.856 1.00 0.00 O ATOM 205 CB THR A 14 -7.690 6.351 1.252 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.983 6.268 2.641 1.00 0.00 O ATOM 207 CG2 THR A 14 -6.180 6.244 1.040 1.00 0.00 C ATOM 0 H THR A 14 -6.849 7.801 -0.943 1.00 0.00 H new ATOM 0 HA THR A 14 -9.256 7.823 0.882 1.00 0.00 H new ATOM 0 HB THR A 14 -8.187 5.536 0.726 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.666 5.409 2.991 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.825 5.289 1.427 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.957 6.309 -0.025 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.680 7.057 1.566 1.00 0.00 H new ATOM 215 N LYS A 15 -7.872 9.205 2.578 1.00 0.00 N ATOM 216 CA LYS A 15 -7.190 10.327 3.280 1.00 0.00 C ATOM 217 C LYS A 15 -5.942 9.815 4.002 1.00 0.00 C ATOM 218 O LYS A 15 -6.017 9.132 5.003 1.00 0.00 O ATOM 219 CB LYS A 15 -8.214 10.861 4.279 1.00 0.00 C ATOM 220 CG LYS A 15 -9.109 11.897 3.592 1.00 0.00 C ATOM 221 CD LYS A 15 -10.001 11.202 2.561 1.00 0.00 C ATOM 222 CE LYS A 15 -11.356 11.912 2.497 1.00 0.00 C ATOM 223 NZ LYS A 15 -12.302 10.891 1.966 1.00 0.00 N ATOM 0 H LYS A 15 -8.644 8.774 3.087 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.860 11.105 2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.820 10.042 4.667 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.705 11.313 5.131 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.723 12.410 4.332 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.496 12.656 3.105 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.523 11.218 1.581 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.139 10.155 2.831 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.665 12.262 3.482 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.313 12.786 1.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.254 11.304 1.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.986 10.582 1.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.327 10.074 2.609 1.00 0.00 H new ATOM 237 N ILE A 16 -4.798 10.161 3.492 1.00 0.00 N ATOM 238 CA ILE A 16 -3.518 9.729 4.117 1.00 0.00 C ATOM 239 C ILE A 16 -2.480 10.822 3.879 1.00 0.00 C ATOM 240 O ILE A 16 -2.693 11.712 3.084 1.00 0.00 O ATOM 241 CB ILE A 16 -3.132 8.436 3.395 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.972 7.764 4.133 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.704 8.759 1.962 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.187 6.249 4.144 1.00 0.00 C ATOM 0 H ILE A 16 -4.692 10.734 2.655 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.592 9.563 5.192 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.989 7.763 3.376 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.028 8.005 3.645 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.909 8.141 5.154 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.429 7.838 1.448 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.530 9.236 1.434 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.848 9.433 1.981 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.362 5.768 4.669 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.124 6.018 4.651 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.229 5.880 3.119 1.00 0.00 H new ATOM 256 N THR A 17 -1.370 10.791 4.553 1.00 0.00 N ATOM 257 CA THR A 17 -0.372 11.874 4.326 1.00 0.00 C ATOM 258 C THR A 17 0.814 11.383 3.501 1.00 0.00 C ATOM 259 O THR A 17 1.007 10.201 3.298 1.00 0.00 O ATOM 260 CB THR A 17 0.086 12.313 5.712 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.845 11.866 6.687 1.00 0.00 O ATOM 262 CG2 THR A 17 0.171 13.837 5.738 1.00 0.00 C ATOM 0 H THR A 17 -1.110 10.081 5.238 1.00 0.00 H new ATOM 0 HA THR A 17 -0.813 12.696 3.763 1.00 0.00 H new ATOM 0 HB THR A 17 1.063 11.884 5.935 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.547 12.148 7.577 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.498 14.166 6.724 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.886 14.174 4.987 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.810 14.260 5.521 1.00 0.00 H new ATOM 270 N CYS A 18 1.601 12.303 3.015 1.00 0.00 N ATOM 271 CA CYS A 18 2.777 11.935 2.182 1.00 0.00 C ATOM 272 C CYS A 18 4.067 12.507 2.791 1.00 0.00 C ATOM 273 O CYS A 18 4.269 13.705 2.779 1.00 0.00 O ATOM 274 CB CYS A 18 2.493 12.598 0.841 1.00 0.00 C ATOM 275 SG CYS A 18 3.891 12.346 -0.276 1.00 0.00 S ATOM 0 H CYS A 18 1.477 13.305 3.162 1.00 0.00 H new ATOM 0 HA CYS A 18 2.918 10.857 2.105 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.586 12.180 0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.317 13.664 0.982 1.00 0.00 H new ATOM 0 HG CYS A 18 4.159 11.076 -0.357 1.00 0.00 H new ATOM 280 N PRO A 19 4.904 11.636 3.304 1.00 0.00 N ATOM 281 CA PRO A 19 6.182 12.076 3.916 1.00 0.00 C ATOM 282 C PRO A 19 7.129 12.671 2.861 1.00 0.00 C ATOM 283 O PRO A 19 8.210 13.127 3.177 1.00 0.00 O ATOM 284 CB PRO A 19 6.752 10.768 4.477 1.00 0.00 C ATOM 285 CG PRO A 19 5.774 9.622 4.152 1.00 0.00 C ATOM 286 CD PRO A 19 4.621 10.182 3.311 1.00 0.00 C ATOM 0 HA PRO A 19 6.053 12.856 4.666 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.730 10.565 4.041 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.894 10.849 5.555 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.288 8.830 3.608 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.391 9.180 5.072 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.614 9.765 2.304 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.650 9.960 3.754 1.00 0.00 H new ATOM 294 N LYS A 20 6.742 12.663 1.612 1.00 0.00 N ATOM 295 CA LYS A 20 7.634 13.219 0.553 1.00 0.00 C ATOM 296 C LYS A 20 7.350 14.707 0.325 1.00 0.00 C ATOM 297 O LYS A 20 8.177 15.554 0.604 1.00 0.00 O ATOM 298 CB LYS A 20 7.304 12.413 -0.704 1.00 0.00 C ATOM 299 CG LYS A 20 8.373 11.342 -0.921 1.00 0.00 C ATOM 300 CD LYS A 20 9.747 12.006 -1.027 1.00 0.00 C ATOM 301 CE LYS A 20 10.645 11.178 -1.950 1.00 0.00 C ATOM 302 NZ LYS A 20 12.010 11.302 -1.370 1.00 0.00 N ATOM 0 H LYS A 20 5.850 12.297 1.281 1.00 0.00 H new ATOM 0 HA LYS A 20 8.686 13.144 0.828 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.324 11.948 -0.603 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.255 13.074 -1.570 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.364 10.631 -0.095 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.159 10.778 -1.829 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.644 13.019 -1.416 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.200 12.088 -0.039 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.323 10.137 -1.984 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.615 11.555 -2.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.684 10.760 -1.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.292 12.303 -1.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.010 10.929 -0.399 1.00 0.00 H new ATOM 316 N CYS A 21 6.197 15.035 -0.190 1.00 0.00 N ATOM 317 CA CYS A 21 5.881 16.473 -0.442 1.00 0.00 C ATOM 318 C CYS A 21 5.039 17.050 0.700 1.00 0.00 C ATOM 319 O CYS A 21 4.977 18.247 0.891 1.00 0.00 O ATOM 320 CB CYS A 21 5.105 16.492 -1.761 1.00 0.00 C ATOM 321 SG CYS A 21 3.437 15.842 -1.504 1.00 0.00 S ATOM 0 H CYS A 21 5.463 14.375 -0.447 1.00 0.00 H new ATOM 0 HA CYS A 21 6.782 17.084 -0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.052 17.510 -2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.626 15.894 -2.508 1.00 0.00 H new ATOM 0 HG CYS A 21 3.510 14.648 -0.994 1.00 0.00 H new ATOM 326 N GLY A 22 4.398 16.211 1.467 1.00 0.00 N ATOM 327 CA GLY A 22 3.574 16.724 2.599 1.00 0.00 C ATOM 328 C GLY A 22 2.100 16.788 2.192 1.00 0.00 C ATOM 329 O GLY A 22 1.316 17.500 2.788 1.00 0.00 O ATOM 0 H GLY A 22 4.409 15.197 1.360 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.691 16.076 3.467 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.922 17.715 2.892 1.00 0.00 H new ATOM 333 N ASN A 23 1.713 16.051 1.188 1.00 0.00 N ATOM 334 CA ASN A 23 0.284 16.075 0.757 1.00 0.00 C ATOM 335 C ASN A 23 -0.605 15.504 1.864 1.00 0.00 C ATOM 336 O ASN A 23 -0.125 14.999 2.860 1.00 0.00 O ATOM 337 CB ASN A 23 0.226 15.191 -0.488 1.00 0.00 C ATOM 338 CG ASN A 23 -1.214 15.135 -1.002 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.896 14.145 -0.826 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.709 16.163 -1.634 1.00 0.00 N ATOM 0 H ASN A 23 2.321 15.435 0.648 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.069 17.085 0.551 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.885 15.588 -1.261 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.579 14.187 -0.252 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.668 16.135 -1.980 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.137 16.994 -1.782 1.00 0.00 H new ATOM 347 N ASP A 24 -1.897 15.582 1.701 1.00 0.00 N ATOM 348 CA ASP A 24 -2.811 15.046 2.750 1.00 0.00 C ATOM 349 C ASP A 24 -3.655 13.895 2.194 1.00 0.00 C ATOM 350 O ASP A 24 -4.506 13.356 2.875 1.00 0.00 O ATOM 351 CB ASP A 24 -3.706 16.225 3.134 1.00 0.00 C ATOM 352 CG ASP A 24 -4.403 16.765 1.884 1.00 0.00 C ATOM 353 OD1 ASP A 24 -3.716 17.002 0.904 1.00 0.00 O ATOM 354 OD2 ASP A 24 -5.610 16.930 1.927 1.00 0.00 O ATOM 0 H ASP A 24 -2.359 15.992 0.889 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.263 14.649 3.604 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.447 15.909 3.868 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.111 17.011 3.599 1.00 0.00 H new ATOM 359 N THR A 25 -3.431 13.503 0.969 1.00 0.00 N ATOM 360 CA THR A 25 -4.239 12.383 0.407 1.00 0.00 C ATOM 361 C THR A 25 -3.401 11.501 -0.518 1.00 0.00 C ATOM 362 O THR A 25 -2.326 11.863 -0.947 1.00 0.00 O ATOM 363 CB THR A 25 -5.357 13.043 -0.389 1.00 0.00 C ATOM 364 OG1 THR A 25 -6.007 14.017 0.417 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.357 11.972 -0.827 1.00 0.00 C ATOM 0 H THR A 25 -2.734 13.903 0.341 1.00 0.00 H new ATOM 0 HA THR A 25 -4.616 11.740 1.202 1.00 0.00 H new ATOM 0 HB THR A 25 -4.944 13.535 -1.270 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.725 14.441 -0.098 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.161 12.437 -1.398 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.850 11.234 -1.449 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.773 11.481 0.053 1.00 0.00 H new ATOM 373 N ALA A 26 -3.906 10.341 -0.829 1.00 0.00 N ATOM 374 CA ALA A 26 -3.166 9.413 -1.736 1.00 0.00 C ATOM 375 C ALA A 26 -4.107 8.333 -2.285 1.00 0.00 C ATOM 376 O ALA A 26 -5.123 8.026 -1.694 1.00 0.00 O ATOM 377 CB ALA A 26 -2.090 8.779 -0.855 1.00 0.00 C ATOM 0 H ALA A 26 -4.804 9.992 -0.494 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.744 9.932 -2.597 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.499 8.081 -1.448 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.440 9.558 -0.457 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.563 8.245 -0.031 1.00 0.00 H new ATOM 383 N TYR A 27 -3.759 7.726 -3.391 1.00 0.00 N ATOM 384 CA TYR A 27 -4.618 6.637 -3.939 1.00 0.00 C ATOM 385 C TYR A 27 -4.334 5.374 -3.133 1.00 0.00 C ATOM 386 O TYR A 27 -3.313 5.278 -2.483 1.00 0.00 O ATOM 387 CB TYR A 27 -4.171 6.434 -5.391 1.00 0.00 C ATOM 388 CG TYR A 27 -4.386 7.696 -6.193 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.615 7.930 -6.821 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.348 8.624 -6.320 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.805 9.099 -7.570 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.535 9.788 -7.066 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.763 10.028 -7.693 1.00 0.00 C ATOM 394 OH TYR A 27 -4.949 11.179 -8.432 1.00 0.00 O ATOM 0 H TYR A 27 -2.922 7.937 -3.934 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.682 6.870 -3.887 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.118 6.154 -5.418 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.730 5.612 -5.838 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.415 7.211 -6.728 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.399 8.439 -5.839 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.754 9.284 -8.052 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.732 10.504 -7.160 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.129 11.715 -8.415 1.00 0.00 H new ATOM 404 N TRP A 28 -5.197 4.404 -3.151 1.00 0.00 N ATOM 405 CA TRP A 28 -4.898 3.182 -2.358 1.00 0.00 C ATOM 406 C TRP A 28 -5.451 1.927 -3.024 1.00 0.00 C ATOM 407 O TRP A 28 -6.564 1.894 -3.510 1.00 0.00 O ATOM 408 CB TRP A 28 -5.579 3.385 -1.007 1.00 0.00 C ATOM 409 CG TRP A 28 -7.057 3.457 -1.202 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.771 4.593 -1.365 1.00 0.00 C ATOM 411 CD2 TRP A 28 -8.013 2.360 -1.259 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.107 4.263 -1.516 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.306 2.897 -1.458 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.883 0.962 -1.156 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.432 2.076 -1.553 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -9.012 0.133 -1.252 1.00 0.00 C ATOM 417 CH2 TRP A 28 -10.283 0.690 -1.449 1.00 0.00 C ATOM 0 H TRP A 28 -6.077 4.399 -3.667 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.821 3.042 -2.267 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.329 2.564 -0.335 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.218 4.301 -0.539 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.366 5.594 -1.376 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.853 4.945 -1.653 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.908 0.524 -1.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.410 2.508 -1.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.901 -0.938 -1.174 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -11.148 0.048 -1.521 1.00 0.00 H new ATOM 428 N TRP A 29 -4.679 0.885 -3.010 1.00 0.00 N ATOM 429 CA TRP A 29 -5.123 -0.404 -3.595 1.00 0.00 C ATOM 430 C TRP A 29 -4.333 -1.519 -2.916 1.00 0.00 C ATOM 431 O TRP A 29 -3.415 -1.259 -2.166 1.00 0.00 O ATOM 432 CB TRP A 29 -4.805 -0.320 -5.087 1.00 0.00 C ATOM 433 CG TRP A 29 -3.340 -0.126 -5.275 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.464 -1.101 -5.600 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.568 1.099 -5.151 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.198 -0.550 -5.689 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.211 0.806 -5.419 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.911 2.424 -4.834 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.228 1.795 -5.375 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.927 3.421 -4.787 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.589 3.109 -5.057 1.00 0.00 C ATOM 0 H TRP A 29 -3.741 0.871 -2.610 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.185 -0.604 -3.453 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.129 -1.231 -5.590 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.353 0.506 -5.540 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.711 -2.140 -5.763 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.358 -1.079 -5.925 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.940 2.676 -4.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.802 1.549 -5.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.202 4.436 -4.541 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.164 3.882 -5.020 1.00 0.00 H new ATOM 452 N GLU A 30 -4.674 -2.748 -3.148 1.00 0.00 N ATOM 453 CA GLU A 30 -3.925 -3.848 -2.478 1.00 0.00 C ATOM 454 C GLU A 30 -3.130 -4.657 -3.507 1.00 0.00 C ATOM 455 O GLU A 30 -3.491 -4.732 -4.664 1.00 0.00 O ATOM 456 CB GLU A 30 -5.001 -4.717 -1.823 1.00 0.00 C ATOM 457 CG GLU A 30 -5.840 -5.401 -2.906 1.00 0.00 C ATOM 458 CD GLU A 30 -7.137 -5.932 -2.290 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.055 -6.610 -1.279 1.00 0.00 O ATOM 460 OE2 GLU A 30 -8.189 -5.651 -2.842 1.00 0.00 O ATOM 0 H GLU A 30 -5.431 -3.042 -3.765 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.205 -3.473 -1.751 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.537 -5.466 -1.181 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.640 -4.104 -1.187 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.067 -4.695 -3.705 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.277 -6.219 -3.354 1.00 0.00 H new ATOM 622 N ILE A 42 -1.239 -3.063 0.934 1.00 0.00 N ATOM 623 CA ILE A 42 -1.901 -1.899 0.276 1.00 0.00 C ATOM 624 C ILE A 42 -0.886 -0.791 -0.014 1.00 0.00 C ATOM 625 O ILE A 42 -0.211 -0.309 0.872 1.00 0.00 O ATOM 626 CB ILE A 42 -2.933 -1.409 1.291 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.100 -2.406 1.362 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.445 -0.019 0.883 1.00 0.00 C ATOM 629 CD1 ILE A 42 -5.084 -2.154 0.216 1.00 0.00 C ATOM 0 HA ILE A 42 -2.351 -2.175 -0.678 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.468 -1.337 2.274 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -3.720 -3.426 1.306 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.613 -2.309 2.319 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.180 0.326 1.610 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.610 0.681 0.851 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.908 -0.077 -0.102 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.906 -2.867 0.279 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.477 -1.140 0.290 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.570 -2.275 -0.738 1.00 0.00 H new ATOM 641 N PHE A 43 -0.789 -0.366 -1.243 1.00 0.00 N ATOM 642 CA PHE A 43 0.164 0.732 -1.571 1.00 0.00 C ATOM 643 C PHE A 43 -0.605 2.049 -1.658 1.00 0.00 C ATOM 644 O PHE A 43 -1.705 2.102 -2.175 1.00 0.00 O ATOM 645 CB PHE A 43 0.767 0.371 -2.928 1.00 0.00 C ATOM 646 CG PHE A 43 1.769 -0.744 -2.755 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.355 -1.991 -2.273 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.115 -0.529 -3.076 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.287 -3.023 -2.113 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.047 -1.562 -2.916 1.00 0.00 C ATOM 651 CZ PHE A 43 3.632 -2.809 -2.434 1.00 0.00 C ATOM 0 H PHE A 43 -1.325 -0.729 -2.031 1.00 0.00 H new ATOM 0 HA PHE A 43 0.942 0.847 -0.817 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.020 0.063 -3.617 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.251 1.244 -3.366 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.317 -2.157 -2.025 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.434 0.434 -3.447 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.968 -3.985 -1.741 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.085 -1.397 -3.164 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.350 -3.606 -2.310 1.00 0.00 H new ATOM 661 N TYR A 44 -0.051 3.107 -1.146 1.00 0.00 N ATOM 662 CA TYR A 44 -0.769 4.411 -1.189 1.00 0.00 C ATOM 663 C TYR A 44 -0.062 5.396 -2.118 1.00 0.00 C ATOM 664 O TYR A 44 1.098 5.702 -1.936 1.00 0.00 O ATOM 665 CB TYR A 44 -0.707 4.935 0.239 1.00 0.00 C ATOM 666 CG TYR A 44 -1.560 4.090 1.147 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.807 3.622 0.721 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.105 3.802 2.434 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.595 2.856 1.590 1.00 0.00 C ATOM 670 CE2 TYR A 44 -1.892 3.043 3.304 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.138 2.570 2.883 1.00 0.00 C ATOM 672 OH TYR A 44 -3.917 1.820 3.739 1.00 0.00 O ATOM 0 H TYR A 44 0.866 3.128 -0.700 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.787 4.294 -1.560 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.325 4.930 0.590 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.048 5.970 0.268 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.161 3.850 -0.274 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.142 4.167 2.759 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.555 2.486 1.263 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.538 2.822 4.300 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.452 1.713 4.595 1.00 0.00 H new ATOM 682 N LYS A 45 -0.749 5.917 -3.096 1.00 0.00 N ATOM 683 CA LYS A 45 -0.092 6.901 -4.005 1.00 0.00 C ATOM 684 C LYS A 45 -0.543 8.325 -3.680 1.00 0.00 C ATOM 685 O LYS A 45 -1.658 8.715 -3.944 1.00 0.00 O ATOM 686 CB LYS A 45 -0.516 6.524 -5.418 1.00 0.00 C ATOM 687 CG LYS A 45 0.688 5.982 -6.180 1.00 0.00 C ATOM 688 CD LYS A 45 0.198 5.192 -7.386 1.00 0.00 C ATOM 689 CE LYS A 45 1.324 5.072 -8.414 1.00 0.00 C ATOM 690 NZ LYS A 45 1.431 3.614 -8.699 1.00 0.00 N ATOM 0 H LYS A 45 -1.725 5.708 -3.305 1.00 0.00 H new ATOM 0 HA LYS A 45 0.992 6.875 -3.892 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.307 5.774 -5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.924 7.395 -5.932 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.329 6.802 -6.503 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.288 5.344 -5.531 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.131 4.200 -7.075 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.664 5.688 -7.832 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.094 5.635 -9.319 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.261 5.467 -8.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.184 3.451 -9.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.657 3.104 -7.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.527 3.267 -9.078 1.00 0.00 H new ATOM 704 N CYS A 46 0.326 9.105 -3.118 1.00 0.00 N ATOM 705 CA CYS A 46 -0.039 10.513 -2.784 1.00 0.00 C ATOM 706 C CYS A 46 -0.657 11.194 -4.013 1.00 0.00 C ATOM 707 O CYS A 46 -0.277 10.930 -5.136 1.00 0.00 O ATOM 708 CB CYS A 46 1.294 11.162 -2.389 1.00 0.00 C ATOM 709 SG CYS A 46 1.247 12.956 -2.657 1.00 0.00 S ATOM 0 H CYS A 46 1.278 8.834 -2.872 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.778 10.593 -1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.508 10.953 -1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.103 10.724 -2.973 1.00 0.00 H new ATOM 0 HG CYS A 46 2.203 13.521 -1.981 1.00 0.00 H new ATOM 715 N THR A 47 -1.603 12.068 -3.806 1.00 0.00 N ATOM 716 CA THR A 47 -2.242 12.765 -4.959 1.00 0.00 C ATOM 717 C THR A 47 -1.606 14.143 -5.162 1.00 0.00 C ATOM 718 O THR A 47 -2.288 15.126 -5.374 1.00 0.00 O ATOM 719 CB THR A 47 -3.714 12.907 -4.571 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.830 13.822 -3.490 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.267 11.544 -4.151 1.00 0.00 C ATOM 0 H THR A 47 -1.962 12.330 -2.888 1.00 0.00 H new ATOM 0 HA THR A 47 -2.118 12.217 -5.893 1.00 0.00 H new ATOM 0 HB THR A 47 -4.281 13.278 -5.424 1.00 0.00 H new ATOM 0 HG1 THR A 47 -4.748 14.161 -3.446 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.316 11.647 -3.875 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.177 10.843 -4.981 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.702 11.169 -3.297 1.00 0.00 H new ATOM 729 N LYS A 48 -0.306 14.222 -5.096 1.00 0.00 N ATOM 730 CA LYS A 48 0.370 15.537 -5.283 1.00 0.00 C ATOM 731 C LYS A 48 1.702 15.345 -6.013 1.00 0.00 C ATOM 732 O LYS A 48 1.875 15.783 -7.131 1.00 0.00 O ATOM 733 CB LYS A 48 0.609 16.062 -3.867 1.00 0.00 C ATOM 734 CG LYS A 48 1.160 17.487 -3.935 1.00 0.00 C ATOM 735 CD LYS A 48 0.941 18.183 -2.590 1.00 0.00 C ATOM 736 CE LYS A 48 2.213 18.937 -2.195 1.00 0.00 C ATOM 737 NZ LYS A 48 2.365 20.009 -3.221 1.00 0.00 N ATOM 0 H LYS A 48 0.317 13.434 -4.921 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.225 16.228 -5.880 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.322 16.048 -3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.311 15.414 -3.342 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.223 17.466 -4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.663 18.043 -4.730 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.101 18.875 -2.658 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.688 17.449 -1.825 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.126 19.359 -1.194 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.078 18.274 -2.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.000 20.749 -2.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.767 19.603 -4.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.434 20.423 -3.431 1.00 0.00 H new ATOM 751 N CYS A 49 2.639 14.690 -5.387 1.00 0.00 N ATOM 752 CA CYS A 49 3.957 14.468 -6.047 1.00 0.00 C ATOM 753 C CYS A 49 4.001 13.071 -6.670 1.00 0.00 C ATOM 754 O CYS A 49 4.912 12.737 -7.401 1.00 0.00 O ATOM 755 CB CYS A 49 4.989 14.594 -4.926 1.00 0.00 C ATOM 756 SG CYS A 49 4.851 13.171 -3.816 1.00 0.00 S ATOM 0 H CYS A 49 2.550 14.299 -4.449 1.00 0.00 H new ATOM 0 HA CYS A 49 4.146 15.180 -6.850 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.994 14.645 -5.346 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.828 15.518 -4.371 1.00 0.00 H new ATOM 0 HG CYS A 49 3.630 13.078 -3.379 1.00 0.00 H new ATOM 762 N GLY A 50 3.023 12.253 -6.390 1.00 0.00 N ATOM 763 CA GLY A 50 3.012 10.883 -6.972 1.00 0.00 C ATOM 764 C GLY A 50 3.908 9.962 -6.144 1.00 0.00 C ATOM 765 O GLY A 50 4.637 9.151 -6.678 1.00 0.00 O ATOM 0 H GLY A 50 2.233 12.475 -5.784 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.994 10.494 -6.991 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.361 10.914 -8.004 1.00 0.00 H new ATOM 769 N HIS A 51 3.851 10.067 -4.844 1.00 0.00 N ATOM 770 CA HIS A 51 4.691 9.179 -3.997 1.00 0.00 C ATOM 771 C HIS A 51 3.915 7.897 -3.706 1.00 0.00 C ATOM 772 O HIS A 51 2.715 7.920 -3.536 1.00 0.00 O ATOM 773 CB HIS A 51 4.946 9.968 -2.711 1.00 0.00 C ATOM 774 CG HIS A 51 5.811 9.158 -1.785 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.793 8.298 -2.252 1.00 0.00 N ATOM 776 CD2 HIS A 51 5.860 9.072 -0.415 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.387 7.740 -1.180 1.00 0.00 C ATOM 778 NE2 HIS A 51 6.856 8.177 -0.036 1.00 0.00 N ATOM 0 H HIS A 51 3.262 10.726 -4.336 1.00 0.00 H new ATOM 0 HA HIS A 51 5.629 8.897 -4.475 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.433 10.915 -2.944 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.000 10.207 -2.225 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.222 9.617 0.265 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.195 7.026 -1.239 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.123 7.912 0.912 1.00 0.00 H new ATOM 786 N THR A 52 4.578 6.778 -3.663 1.00 0.00 N ATOM 787 CA THR A 52 3.846 5.511 -3.399 1.00 0.00 C ATOM 788 C THR A 52 4.606 4.642 -2.394 1.00 0.00 C ATOM 789 O THR A 52 5.696 4.175 -2.661 1.00 0.00 O ATOM 790 CB THR A 52 3.765 4.813 -4.757 1.00 0.00 C ATOM 791 OG1 THR A 52 3.402 5.761 -5.752 1.00 0.00 O ATOM 792 CG2 THR A 52 2.717 3.702 -4.702 1.00 0.00 C ATOM 0 H THR A 52 5.585 6.685 -3.798 1.00 0.00 H new ATOM 0 HA THR A 52 2.861 5.692 -2.968 1.00 0.00 H new ATOM 0 HB THR A 52 4.735 4.380 -5.002 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.917 5.592 -6.568 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.661 3.206 -5.671 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.996 2.976 -3.938 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.745 4.130 -4.457 1.00 0.00 H new ATOM 800 N TRP A 53 4.031 4.409 -1.247 1.00 0.00 N ATOM 801 CA TRP A 53 4.709 3.555 -0.230 1.00 0.00 C ATOM 802 C TRP A 53 3.817 2.356 0.106 1.00 0.00 C ATOM 803 O TRP A 53 2.998 1.947 -0.691 1.00 0.00 O ATOM 804 CB TRP A 53 4.920 4.454 0.994 1.00 0.00 C ATOM 805 CG TRP A 53 3.629 5.093 1.398 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.882 4.726 2.465 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.929 6.207 0.772 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.766 5.542 2.529 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.750 6.469 1.506 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.199 7.006 -0.354 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.869 7.486 1.137 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.314 8.030 -0.727 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.151 8.268 0.017 1.00 0.00 C ATOM 0 H TRP A 53 3.120 4.773 -0.969 1.00 0.00 H new ATOM 0 HA TRP A 53 5.660 3.157 -0.585 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.317 3.866 1.821 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.658 5.223 0.766 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.118 3.928 3.153 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.043 5.468 3.245 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.092 6.831 -0.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.025 7.667 1.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.531 8.638 -1.593 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.473 9.056 -0.276 1.00 0.00 H new ATOM 824 N ARG A 54 3.970 1.777 1.265 1.00 0.00 N ATOM 825 CA ARG A 54 3.121 0.600 1.613 1.00 0.00 C ATOM 826 C ARG A 54 2.406 0.817 2.949 1.00 0.00 C ATOM 827 O ARG A 54 2.747 1.697 3.714 1.00 0.00 O ATOM 828 CB ARG A 54 4.096 -0.573 1.714 1.00 0.00 C ATOM 829 CG ARG A 54 4.554 -0.978 0.313 1.00 0.00 C ATOM 830 CD ARG A 54 6.059 -1.247 0.328 1.00 0.00 C ATOM 831 NE ARG A 54 6.660 -0.115 -0.431 1.00 0.00 N ATOM 832 CZ ARG A 54 7.948 -0.080 -0.635 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.771 -0.330 0.347 1.00 0.00 N ATOM 834 NH2 ARG A 54 8.415 0.204 -1.820 1.00 0.00 N ATOM 0 H ARG A 54 4.638 2.063 1.980 1.00 0.00 H new ATOM 0 HA ARG A 54 2.342 0.428 0.870 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.956 -0.293 2.323 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.616 -1.417 2.209 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.018 -1.869 -0.013 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.322 -0.187 -0.400 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.443 -1.287 1.347 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.294 -2.204 -0.138 1.00 0.00 H new ATOM 0 HE ARG A 54 6.065 0.632 -0.791 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.407 -0.553 1.273 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.778 -0.303 0.188 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.773 0.399 -2.588 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.422 0.231 -1.978 1.00 0.00 H new