USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 256 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 Single : A 11 SER OG : rot 180:sc= 0.0982 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.678 F(o=-1.4,f=-0.68) USER MOD Single : A 18 HIS : no HD1:sc= -0.167 X(o=-0.17,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.336) USER MOD Single : A 21 THR OG1 : rot -31:sc= -0.22! USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 37 GLN :FLIP amide:sc= -0.666 F(o=-2.1,f=-0.67) USER MOD Single : A 38 LYS NZ :NH3+ 154:sc= -0.0593 (180deg=-0.245) USER MOD Single : A 42 LYS NZ :NH3+ -100:sc= -0.415 (180deg=-1.23) USER MOD ----------------------------------------------------------------- ATOM 136 N ASP A 8 -3.017 6.178 1.909 1.00 0.00 N ATOM 137 CA ASP A 8 -2.270 5.076 2.494 1.00 0.00 C ATOM 138 C ASP A 8 -2.879 3.742 2.091 1.00 0.00 C ATOM 139 O ASP A 8 -3.356 3.578 0.969 1.00 0.00 O ATOM 140 CB ASP A 8 -2.255 5.195 4.017 1.00 0.00 C ATOM 141 CG ASP A 8 -0.851 5.334 4.574 1.00 0.00 C ATOM 142 OD1 ASP A 8 -0.116 6.233 4.112 1.00 0.00 O ATOM 143 OD2 ASP A 8 -0.488 4.546 5.472 1.00 0.00 O ATOM 0 HA ASP A 8 -1.247 5.123 2.121 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.849 6.059 4.317 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.730 4.315 4.452 1.00 0.00 H new ATOM 148 N CYS A 9 -2.865 2.795 3.019 1.00 0.00 N ATOM 149 CA CYS A 9 -3.420 1.473 2.770 1.00 0.00 C ATOM 150 C CYS A 9 -4.613 1.214 3.675 1.00 0.00 C ATOM 151 O CYS A 9 -5.638 0.694 3.238 1.00 0.00 O ATOM 152 CB CYS A 9 -2.358 0.401 3.005 1.00 0.00 C ATOM 153 SG CYS A 9 -2.969 -1.302 2.788 1.00 0.00 S ATOM 0 H CYS A 9 -2.474 2.919 3.953 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.749 1.432 1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.528 0.569 2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.964 0.509 4.015 1.00 0.00 H new ATOM 158 N GLU A 10 -4.466 1.575 4.942 1.00 0.00 N ATOM 159 CA GLU A 10 -5.525 1.375 5.924 1.00 0.00 C ATOM 160 C GLU A 10 -6.695 2.326 5.687 1.00 0.00 C ATOM 161 O GLU A 10 -7.834 2.021 6.041 1.00 0.00 O ATOM 162 CB GLU A 10 -4.974 1.573 7.337 1.00 0.00 C ATOM 163 CG GLU A 10 -5.226 0.393 8.261 1.00 0.00 C ATOM 164 CD GLU A 10 -6.662 0.325 8.742 1.00 0.00 C ATOM 165 OE1 GLU A 10 -7.182 1.360 9.207 1.00 0.00 O ATOM 166 OE2 GLU A 10 -7.267 -0.764 8.652 1.00 0.00 O ATOM 0 H GLU A 10 -3.622 2.009 5.316 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.892 0.354 5.815 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.901 1.754 7.277 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.424 2.466 7.771 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.977 -0.531 7.740 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.561 0.462 9.122 1.00 0.00 H new ATOM 173 N SER A 11 -6.412 3.476 5.084 1.00 0.00 N ATOM 174 CA SER A 11 -7.446 4.465 4.807 1.00 0.00 C ATOM 175 C SER A 11 -8.316 4.017 3.643 1.00 0.00 C ATOM 176 O SER A 11 -9.282 4.685 3.277 1.00 0.00 O ATOM 177 CB SER A 11 -6.816 5.823 4.497 1.00 0.00 C ATOM 178 OG SER A 11 -5.464 5.680 4.098 1.00 0.00 O ATOM 0 H SER A 11 -5.477 3.745 4.778 1.00 0.00 H new ATOM 0 HA SER A 11 -8.072 4.562 5.694 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.381 6.317 3.707 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.873 6.463 5.378 1.00 0.00 H new ATOM 0 HG SER A 11 -5.085 6.563 3.904 1.00 0.00 H new ATOM 184 N ILE A 12 -7.957 2.881 3.062 1.00 0.00 N ATOM 185 CA ILE A 12 -8.688 2.333 1.937 1.00 0.00 C ATOM 186 C ILE A 12 -9.217 0.941 2.259 1.00 0.00 C ATOM 187 O ILE A 12 -9.844 0.292 1.421 1.00 0.00 O ATOM 188 CB ILE A 12 -7.790 2.258 0.696 1.00 0.00 C ATOM 189 CG1 ILE A 12 -6.348 1.953 1.103 1.00 0.00 C ATOM 190 CG2 ILE A 12 -7.855 3.564 -0.078 1.00 0.00 C ATOM 191 CD1 ILE A 12 -5.652 3.121 1.767 1.00 0.00 C ATOM 0 H ILE A 12 -7.158 2.320 3.357 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.530 2.995 1.735 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.147 1.453 0.054 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.343 1.102 1.784 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.783 1.658 0.219 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.213 3.498 -0.957 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.882 3.750 -0.392 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.516 4.381 0.558 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.633 2.836 2.030 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.626 3.967 1.081 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -6.194 3.402 2.670 1.00 0.00 H new ATOM 203 N ASN A 13 -8.958 0.490 3.480 1.00 0.00 N ATOM 204 CA ASN A 13 -9.405 -0.827 3.923 1.00 0.00 C ATOM 205 C ASN A 13 -8.472 -1.921 3.414 1.00 0.00 C ATOM 206 O ASN A 13 -8.921 -2.959 2.930 1.00 0.00 O ATOM 207 CB ASN A 13 -10.832 -1.092 3.440 1.00 0.00 C ATOM 208 CG ASN A 13 -11.375 -2.416 3.943 1.00 0.00 C ATOM 209 OD1 ASN A 13 -11.092 -2.732 5.201 1.00 0.00 O flip ATOM 210 ND2 ASN A 13 -12.040 -3.146 3.208 1.00 0.00 N flip ATOM 0 H ASN A 13 -8.440 1.017 4.183 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.388 -0.840 5.013 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -11.482 -0.284 3.776 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -10.851 -1.085 2.350 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -12.233 -2.863 2.247 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -12.398 -4.034 3.560 1.00 0.00 H new ATOM 217 N GLY A 14 -7.170 -1.679 3.526 1.00 0.00 N ATOM 218 CA GLY A 14 -6.192 -2.652 3.074 1.00 0.00 C ATOM 219 C GLY A 14 -5.195 -3.016 4.156 1.00 0.00 C ATOM 220 O GLY A 14 -5.202 -2.427 5.237 1.00 0.00 O ATOM 0 H GLY A 14 -6.774 -0.826 3.922 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.707 -3.553 2.741 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.658 -2.253 2.212 1.00 0.00 H new ATOM 224 N VAL A 15 -4.334 -3.988 3.868 1.00 0.00 N ATOM 225 CA VAL A 15 -3.330 -4.424 4.829 1.00 0.00 C ATOM 226 C VAL A 15 -1.949 -3.908 4.450 1.00 0.00 C ATOM 227 O VAL A 15 -1.712 -3.522 3.306 1.00 0.00 O ATOM 228 CB VAL A 15 -3.282 -5.960 4.938 1.00 0.00 C ATOM 229 CG1 VAL A 15 -3.029 -6.588 3.576 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.221 -6.392 5.939 1.00 0.00 C ATOM 0 H VAL A 15 -4.313 -4.487 2.978 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.617 -4.010 5.796 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.250 -6.309 5.296 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.999 -7.673 3.676 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.830 -6.309 2.892 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.076 -6.233 3.183 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.202 -7.480 6.002 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.245 -6.030 5.614 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.454 -5.976 6.919 1.00 0.00 H new ATOM 240 N CYS A 16 -1.042 -3.896 5.419 1.00 0.00 N ATOM 241 CA CYS A 16 0.312 -3.419 5.183 1.00 0.00 C ATOM 242 C CYS A 16 1.339 -4.504 5.489 1.00 0.00 C ATOM 243 O CYS A 16 1.643 -4.776 6.651 1.00 0.00 O ATOM 244 CB CYS A 16 0.591 -2.176 6.029 1.00 0.00 C ATOM 245 SG CYS A 16 0.555 -0.619 5.087 1.00 0.00 S ATOM 0 H CYS A 16 -1.220 -4.211 6.373 1.00 0.00 H new ATOM 0 HA CYS A 16 0.398 -3.158 4.128 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.146 -2.121 6.831 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.568 -2.281 6.501 1.00 0.00 H new ATOM 250 N ARG A 17 1.870 -5.120 4.438 1.00 0.00 N ATOM 251 CA ARG A 17 2.864 -6.176 4.590 1.00 0.00 C ATOM 252 C ARG A 17 4.198 -5.758 3.979 1.00 0.00 C ATOM 253 O ARG A 17 4.506 -4.570 3.890 1.00 0.00 O ATOM 254 CB ARG A 17 2.372 -7.468 3.936 1.00 0.00 C ATOM 255 CG ARG A 17 2.128 -8.596 4.924 1.00 0.00 C ATOM 256 CD ARG A 17 0.669 -8.660 5.347 1.00 0.00 C ATOM 257 NE ARG A 17 0.340 -7.636 6.336 1.00 0.00 N ATOM 258 CZ ARG A 17 -0.180 -7.905 7.528 1.00 0.00 C ATOM 259 NH1 ARG A 17 -0.430 -9.159 7.879 1.00 0.00 N ATOM 260 NH2 ARG A 17 -0.451 -6.919 8.373 1.00 0.00 N ATOM 0 H ARG A 17 1.628 -4.906 3.471 1.00 0.00 H new ATOM 0 HA ARG A 17 3.011 -6.351 5.656 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.447 -7.263 3.396 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.106 -7.794 3.199 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.419 -9.545 4.474 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.757 -8.454 5.803 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.032 -8.536 4.471 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.454 -9.645 5.760 1.00 0.00 H new ATOM 0 HE ARG A 17 0.520 -6.661 6.098 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.223 -9.920 7.233 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.829 -9.362 8.795 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.260 -5.953 8.108 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.850 -7.127 9.288 1.00 0.00 H new ATOM 274 N HIS A 18 4.984 -6.743 3.556 1.00 0.00 N ATOM 275 CA HIS A 18 6.283 -6.478 2.953 1.00 0.00 C ATOM 276 C HIS A 18 6.158 -6.318 1.443 1.00 0.00 C ATOM 277 O HIS A 18 5.419 -7.054 0.788 1.00 0.00 O ATOM 278 CB HIS A 18 7.260 -7.610 3.278 1.00 0.00 C ATOM 279 CG HIS A 18 8.559 -7.134 3.850 1.00 0.00 C ATOM 280 ND1 HIS A 18 9.785 -7.584 3.409 1.00 0.00 N ATOM 281 CD2 HIS A 18 8.820 -6.239 4.833 1.00 0.00 C ATOM 282 CE1 HIS A 18 10.744 -6.988 4.096 1.00 0.00 C ATOM 283 NE2 HIS A 18 10.185 -6.168 4.965 1.00 0.00 N ATOM 0 H HIS A 18 4.743 -7.732 3.620 1.00 0.00 H new ATOM 0 HA HIS A 18 6.666 -5.546 3.369 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.790 -8.293 3.985 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.459 -8.179 2.370 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.091 -5.685 5.406 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.805 -7.146 3.968 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.686 -5.577 5.628 1.00 0.00 H new ATOM 292 N LYS A 19 6.886 -5.352 0.896 1.00 0.00 N ATOM 293 CA LYS A 19 6.859 -5.094 -0.539 1.00 0.00 C ATOM 294 C LYS A 19 7.373 -6.300 -1.314 1.00 0.00 C ATOM 295 O LYS A 19 7.458 -6.274 -2.542 1.00 0.00 O ATOM 296 CB LYS A 19 7.697 -3.859 -0.875 1.00 0.00 C ATOM 297 CG LYS A 19 7.591 -2.751 0.160 1.00 0.00 C ATOM 298 CD LYS A 19 6.960 -1.499 -0.428 1.00 0.00 C ATOM 299 CE LYS A 19 8.008 -0.575 -1.028 1.00 0.00 C ATOM 300 NZ LYS A 19 8.627 0.305 0.000 1.00 0.00 N ATOM 0 H LYS A 19 7.502 -4.734 1.424 1.00 0.00 H new ATOM 0 HA LYS A 19 5.825 -4.909 -0.831 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.742 -4.155 -0.973 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.384 -3.471 -1.844 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.996 -3.097 1.005 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.583 -2.514 0.544 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.239 -1.780 -1.196 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.408 -0.969 0.349 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.783 -1.170 -1.510 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.549 0.039 -1.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.961 1.182 -0.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.922 0.536 0.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.431 -0.187 0.439 1.00 0.00 H new ATOM 314 N ASP A 20 7.711 -7.358 -0.586 1.00 0.00 N ATOM 315 CA ASP A 20 8.212 -8.581 -1.197 1.00 0.00 C ATOM 316 C ASP A 20 7.513 -9.798 -0.604 1.00 0.00 C ATOM 317 O ASP A 20 8.012 -10.919 -0.691 1.00 0.00 O ATOM 318 CB ASP A 20 9.724 -8.698 -0.997 1.00 0.00 C ATOM 319 CG ASP A 20 10.437 -9.170 -2.248 1.00 0.00 C ATOM 320 OD1 ASP A 20 10.147 -10.295 -2.708 1.00 0.00 O ATOM 321 OD2 ASP A 20 11.286 -8.416 -2.769 1.00 0.00 O ATOM 0 H ASP A 20 7.646 -7.392 0.431 1.00 0.00 H new ATOM 0 HA ASP A 20 8.001 -8.541 -2.266 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.124 -7.729 -0.697 1.00 0.00 H new ATOM 0 HB3 ASP A 20 9.927 -9.393 -0.182 1.00 0.00 H new ATOM 326 N THR A 21 6.353 -9.565 0.001 1.00 0.00 N ATOM 327 CA THR A 21 5.581 -10.639 0.610 1.00 0.00 C ATOM 328 C THR A 21 5.736 -11.926 -0.186 1.00 0.00 C ATOM 329 O THR A 21 6.750 -12.614 -0.081 1.00 0.00 O ATOM 330 CB THR A 21 4.104 -10.249 0.696 1.00 0.00 C ATOM 331 OG1 THR A 21 3.962 -8.848 0.840 1.00 0.00 O ATOM 332 CG2 THR A 21 3.378 -10.905 1.851 1.00 0.00 C ATOM 0 H THR A 21 5.928 -8.641 0.082 1.00 0.00 H new ATOM 0 HA THR A 21 5.961 -10.806 1.618 1.00 0.00 H new ATOM 0 HB THR A 21 3.659 -10.597 -0.237 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.734 -8.489 1.325 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.336 -10.586 1.854 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.425 -11.989 1.742 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.849 -10.614 2.790 1.00 0.00 H new ATOM 340 N VAL A 22 4.723 -12.250 -0.981 1.00 0.00 N ATOM 341 CA VAL A 22 4.753 -13.456 -1.789 1.00 0.00 C ATOM 342 C VAL A 22 3.486 -13.604 -2.620 1.00 0.00 C ATOM 343 O VAL A 22 3.526 -13.567 -3.850 1.00 0.00 O ATOM 344 CB VAL A 22 4.932 -14.697 -0.897 1.00 0.00 C ATOM 345 CG1 VAL A 22 3.742 -15.641 -1.002 1.00 0.00 C ATOM 346 CG2 VAL A 22 6.219 -15.415 -1.251 1.00 0.00 C ATOM 0 H VAL A 22 3.874 -11.694 -1.081 1.00 0.00 H new ATOM 0 HA VAL A 22 5.601 -13.372 -2.469 1.00 0.00 H new ATOM 0 HB VAL A 22 4.989 -14.360 0.138 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.905 -16.505 -0.358 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.836 -15.121 -0.689 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.631 -15.973 -2.034 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.334 -16.291 -0.613 1.00 0.00 H new ATOM 0 HG22 VAL A 22 6.186 -15.728 -2.295 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.064 -14.743 -1.100 1.00 0.00 H new ATOM 356 N ASN A 23 2.368 -13.787 -1.935 1.00 0.00 N ATOM 357 CA ASN A 23 1.087 -13.959 -2.595 1.00 0.00 C ATOM 358 C ASN A 23 0.043 -13.014 -2.011 1.00 0.00 C ATOM 359 O ASN A 23 -1.153 -13.301 -2.034 1.00 0.00 O ATOM 360 CB ASN A 23 0.630 -15.409 -2.450 1.00 0.00 C ATOM 361 CG ASN A 23 0.196 -16.015 -3.768 1.00 0.00 C ATOM 362 OD1 ASN A 23 -0.997 -16.139 -4.046 1.00 0.00 O ATOM 363 ND2 ASN A 23 1.168 -16.397 -4.589 1.00 0.00 N ATOM 0 H ASN A 23 2.324 -13.820 -0.916 1.00 0.00 H new ATOM 0 HA ASN A 23 1.202 -13.720 -3.652 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.443 -16.002 -2.031 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.197 -15.457 -1.742 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.939 -16.813 -5.492 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.143 -16.275 -4.316 1.00 0.00 H new ATOM 370 N CYS A 24 0.508 -11.884 -1.486 1.00 0.00 N ATOM 371 CA CYS A 24 -0.381 -10.891 -0.894 1.00 0.00 C ATOM 372 C CYS A 24 -0.589 -9.713 -1.842 1.00 0.00 C ATOM 373 O CYS A 24 -0.007 -8.645 -1.657 1.00 0.00 O ATOM 374 CB CYS A 24 0.192 -10.395 0.435 1.00 0.00 C ATOM 375 SG CYS A 24 -1.069 -9.834 1.625 1.00 0.00 S ATOM 0 H CYS A 24 1.496 -11.634 -1.459 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.346 -11.364 -0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.774 -11.197 0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.881 -9.574 0.238 1.00 0.00 H new ATOM 380 N ARG A 25 -1.423 -9.918 -2.857 1.00 0.00 N ATOM 381 CA ARG A 25 -1.708 -8.872 -3.834 1.00 0.00 C ATOM 382 C ARG A 25 -1.474 -7.488 -3.235 1.00 0.00 C ATOM 383 O ARG A 25 -1.894 -7.207 -2.113 1.00 0.00 O ATOM 384 CB ARG A 25 -3.151 -8.989 -4.329 1.00 0.00 C ATOM 385 CG ARG A 25 -3.624 -10.425 -4.490 1.00 0.00 C ATOM 386 CD ARG A 25 -4.616 -10.560 -5.635 1.00 0.00 C ATOM 387 NE ARG A 25 -4.753 -11.944 -6.078 1.00 0.00 N ATOM 388 CZ ARG A 25 -5.910 -12.490 -6.438 1.00 0.00 C ATOM 389 NH1 ARG A 25 -7.024 -11.771 -6.406 1.00 0.00 N ATOM 390 NH2 ARG A 25 -5.956 -13.756 -6.830 1.00 0.00 N ATOM 0 H ARG A 25 -1.913 -10.797 -3.024 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.029 -9.002 -4.677 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.809 -8.475 -3.629 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.241 -8.476 -5.287 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.767 -11.073 -4.672 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.088 -10.762 -3.563 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.588 -10.182 -5.319 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.291 -9.942 -6.472 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.915 -12.524 -6.113 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.994 -10.797 -6.105 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.911 -12.192 -6.683 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.102 -14.313 -6.856 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.845 -14.173 -7.106 1.00 0.00 H new ATOM 404 N GLU A 26 -0.798 -6.629 -3.992 1.00 0.00 N ATOM 405 CA GLU A 26 -0.505 -5.274 -3.536 1.00 0.00 C ATOM 406 C GLU A 26 -1.445 -4.264 -4.186 1.00 0.00 C ATOM 407 O GLU A 26 -1.902 -4.461 -5.312 1.00 0.00 O ATOM 408 CB GLU A 26 0.947 -4.911 -3.851 1.00 0.00 C ATOM 409 CG GLU A 26 1.138 -3.455 -4.241 1.00 0.00 C ATOM 410 CD GLU A 26 1.595 -3.292 -5.678 1.00 0.00 C ATOM 411 OE1 GLU A 26 1.357 -4.216 -6.485 1.00 0.00 O ATOM 412 OE2 GLU A 26 2.189 -2.241 -5.997 1.00 0.00 O ATOM 0 H GLU A 26 -0.443 -6.847 -4.923 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.656 -5.241 -2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.565 -5.129 -2.980 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.304 -5.546 -4.662 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.200 -2.918 -4.099 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.871 -2.998 -3.576 1.00 0.00 H new ATOM 419 N ILE A 27 -1.731 -3.183 -3.468 1.00 0.00 N ATOM 420 CA ILE A 27 -2.616 -2.144 -3.968 1.00 0.00 C ATOM 421 C ILE A 27 -1.822 -0.954 -4.501 1.00 0.00 C ATOM 422 O ILE A 27 -1.408 -0.080 -3.737 1.00 0.00 O ATOM 423 CB ILE A 27 -3.574 -1.660 -2.866 1.00 0.00 C ATOM 424 CG1 ILE A 27 -4.572 -2.762 -2.507 1.00 0.00 C ATOM 425 CG2 ILE A 27 -4.298 -0.406 -3.314 1.00 0.00 C ATOM 426 CD1 ILE A 27 -5.163 -2.613 -1.122 1.00 0.00 C ATOM 0 H ILE A 27 -1.360 -3.006 -2.535 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.196 -2.578 -4.782 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.993 -1.422 -1.975 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.379 -2.763 -3.240 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.075 -3.729 -2.579 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.973 -0.074 -2.525 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.571 0.379 -3.524 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.872 -0.620 -4.216 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.862 -3.428 -0.935 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.364 -2.642 -0.381 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.689 -1.661 -1.051 1.00 0.00 H new ATOM 438 N PHE A 28 -1.614 -0.931 -5.815 1.00 0.00 N ATOM 439 CA PHE A 28 -0.870 0.146 -6.463 1.00 0.00 C ATOM 440 C PHE A 28 -1.587 1.480 -6.309 1.00 0.00 C ATOM 441 O PHE A 28 -1.474 2.356 -7.166 1.00 0.00 O ATOM 442 CB PHE A 28 -0.691 -0.156 -7.950 1.00 0.00 C ATOM 443 CG PHE A 28 -1.248 -1.489 -8.363 1.00 0.00 C ATOM 444 CD1 PHE A 28 -2.576 -1.613 -8.736 1.00 0.00 C ATOM 445 CD2 PHE A 28 -0.444 -2.616 -8.379 1.00 0.00 C ATOM 446 CE1 PHE A 28 -3.093 -2.836 -9.116 1.00 0.00 C ATOM 447 CE2 PHE A 28 -0.954 -3.843 -8.757 1.00 0.00 C ATOM 448 CZ PHE A 28 -2.281 -3.953 -9.126 1.00 0.00 C ATOM 0 H PHE A 28 -1.952 -1.650 -6.455 1.00 0.00 H new ATOM 0 HA PHE A 28 0.105 0.212 -5.979 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.176 0.627 -8.532 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.371 -0.124 -8.194 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.215 -0.743 -8.730 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.594 -2.535 -8.093 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.130 -2.919 -9.405 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.317 -4.715 -8.764 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.683 -4.911 -9.422 1.00 0.00 H new ATOM 458 N LEU A 29 -2.340 1.623 -5.229 1.00 0.00 N ATOM 459 CA LEU A 29 -3.087 2.843 -4.989 1.00 0.00 C ATOM 460 C LEU A 29 -3.002 3.272 -3.531 1.00 0.00 C ATOM 461 O LEU A 29 -3.016 4.464 -3.219 1.00 0.00 O ATOM 462 CB LEU A 29 -4.539 2.620 -5.381 1.00 0.00 C ATOM 463 CG LEU A 29 -4.817 2.711 -6.882 1.00 0.00 C ATOM 464 CD1 LEU A 29 -5.867 1.692 -7.292 1.00 0.00 C ATOM 465 CD2 LEU A 29 -5.256 4.118 -7.259 1.00 0.00 C ATOM 0 H LEU A 29 -2.448 0.910 -4.508 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.653 3.640 -5.593 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.850 1.637 -5.027 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.157 3.355 -4.866 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.895 2.486 -7.418 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.052 1.771 -8.363 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.511 0.689 -7.058 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.792 1.884 -6.749 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.449 4.164 -8.331 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.165 4.373 -6.715 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.468 4.826 -7.002 1.00 0.00 H new ATOM 477 N ALA A 30 -2.924 2.293 -2.644 1.00 0.00 N ATOM 478 CA ALA A 30 -2.847 2.562 -1.215 1.00 0.00 C ATOM 479 C ALA A 30 -1.411 2.476 -0.710 1.00 0.00 C ATOM 480 O ALA A 30 -0.668 1.560 -1.065 1.00 0.00 O ATOM 481 CB ALA A 30 -3.733 1.590 -0.450 1.00 0.00 C ATOM 0 H ALA A 30 -2.912 1.303 -2.888 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.201 3.579 -1.045 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.667 1.801 0.617 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.766 1.703 -0.779 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.401 0.569 -0.639 1.00 0.00 H new ATOM 487 N ASP A 31 -1.027 3.439 0.123 1.00 0.00 N ATOM 488 CA ASP A 31 0.320 3.478 0.681 1.00 0.00 C ATOM 489 C ASP A 31 0.352 2.865 2.073 1.00 0.00 C ATOM 490 O ASP A 31 -0.690 2.628 2.683 1.00 0.00 O ATOM 491 CB ASP A 31 0.828 4.919 0.738 1.00 0.00 C ATOM 492 CG ASP A 31 1.066 5.503 -0.639 1.00 0.00 C ATOM 493 OD1 ASP A 31 1.216 4.718 -1.600 1.00 0.00 O ATOM 494 OD2 ASP A 31 1.103 6.746 -0.758 1.00 0.00 O ATOM 0 H ASP A 31 -1.631 4.203 0.426 1.00 0.00 H new ATOM 0 HA ASP A 31 0.971 2.893 0.031 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.104 5.536 1.271 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.756 4.952 1.309 1.00 0.00 H new ATOM 499 N CYS A 32 1.555 2.615 2.575 1.00 0.00 N ATOM 500 CA CYS A 32 1.720 2.037 3.895 1.00 0.00 C ATOM 501 C CYS A 32 2.050 3.121 4.907 1.00 0.00 C ATOM 502 O CYS A 32 1.625 4.268 4.768 1.00 0.00 O ATOM 503 CB CYS A 32 2.824 0.980 3.885 1.00 0.00 C ATOM 504 SG CYS A 32 2.206 -0.732 3.913 1.00 0.00 S ATOM 0 H CYS A 32 2.429 2.805 2.085 1.00 0.00 H new ATOM 0 HA CYS A 32 0.782 1.560 4.179 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.439 1.119 2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.471 1.136 4.748 1.00 0.00 H new ATOM 509 N TYR A 33 2.802 2.749 5.929 1.00 0.00 N ATOM 510 CA TYR A 33 3.184 3.678 6.968 1.00 0.00 C ATOM 511 C TYR A 33 4.568 3.338 7.498 1.00 0.00 C ATOM 512 O TYR A 33 5.156 4.088 8.278 1.00 0.00 O ATOM 513 CB TYR A 33 2.166 3.610 8.092 1.00 0.00 C ATOM 514 CG TYR A 33 1.145 4.721 8.048 1.00 0.00 C ATOM 515 CD1 TYR A 33 1.287 5.787 7.167 1.00 0.00 C ATOM 516 CD2 TYR A 33 0.036 4.703 8.882 1.00 0.00 C ATOM 517 CE1 TYR A 33 0.353 6.803 7.121 1.00 0.00 C ATOM 518 CE2 TYR A 33 -0.904 5.715 8.842 1.00 0.00 C ATOM 519 CZ TYR A 33 -0.741 6.763 7.960 1.00 0.00 C ATOM 520 OH TYR A 33 -1.674 7.773 7.916 1.00 0.00 O ATOM 0 H TYR A 33 3.160 1.803 6.058 1.00 0.00 H new ATOM 0 HA TYR A 33 3.211 4.688 6.558 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.650 2.651 8.046 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.689 3.646 9.048 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.142 5.821 6.508 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.095 3.884 9.574 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.478 7.625 6.432 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.762 5.686 9.498 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.382 7.593 8.569 1.00 0.00 H new ATOM 530 N ASN A 34 5.073 2.192 7.068 1.00 0.00 N ATOM 531 CA ASN A 34 6.379 1.717 7.484 1.00 0.00 C ATOM 532 C ASN A 34 7.466 2.221 6.545 1.00 0.00 C ATOM 533 O ASN A 34 8.645 2.254 6.899 1.00 0.00 O ATOM 534 CB ASN A 34 6.376 0.192 7.500 1.00 0.00 C ATOM 535 CG ASN A 34 5.854 -0.376 8.800 1.00 0.00 C ATOM 536 OD1 ASN A 34 6.472 -0.224 9.854 1.00 0.00 O ATOM 537 ND2 ASN A 34 4.703 -1.034 8.732 1.00 0.00 N ATOM 0 H ASN A 34 4.589 1.568 6.423 1.00 0.00 H new ATOM 0 HA ASN A 34 6.590 2.099 8.483 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.764 -0.175 6.676 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.390 -0.171 7.330 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.296 -1.438 9.575 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.226 -1.135 7.836 1.00 0.00 H new ATOM 544 N ASP A 35 7.059 2.607 5.344 1.00 0.00 N ATOM 545 CA ASP A 35 7.991 3.105 4.342 1.00 0.00 C ATOM 546 C ASP A 35 8.584 1.950 3.543 1.00 0.00 C ATOM 547 O ASP A 35 8.943 2.108 2.376 1.00 0.00 O ATOM 548 CB ASP A 35 9.109 3.910 5.006 1.00 0.00 C ATOM 549 CG ASP A 35 8.845 5.402 4.972 1.00 0.00 C ATOM 550 OD1 ASP A 35 8.217 5.916 5.923 1.00 0.00 O ATOM 551 OD2 ASP A 35 9.265 6.057 3.996 1.00 0.00 O ATOM 0 H ASP A 35 6.086 2.585 5.039 1.00 0.00 H new ATOM 0 HA ASP A 35 7.445 3.758 3.661 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.220 3.587 6.041 1.00 0.00 H new ATOM 0 HB3 ASP A 35 10.053 3.699 4.503 1.00 0.00 H new ATOM 556 N GLY A 36 8.678 0.787 4.180 1.00 0.00 N ATOM 557 CA GLY A 36 9.224 -0.381 3.515 1.00 0.00 C ATOM 558 C GLY A 36 8.165 -1.428 3.231 1.00 0.00 C ATOM 559 O GLY A 36 8.453 -2.468 2.639 1.00 0.00 O ATOM 0 H GLY A 36 8.386 0.633 5.145 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.692 -0.078 2.579 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.006 -0.818 4.136 1.00 0.00 H new ATOM 563 N GLN A 37 6.935 -1.152 3.655 1.00 0.00 N ATOM 564 CA GLN A 37 5.827 -2.074 3.444 1.00 0.00 C ATOM 565 C GLN A 37 4.855 -1.520 2.409 1.00 0.00 C ATOM 566 O GLN A 37 4.849 -0.322 2.127 1.00 0.00 O ATOM 567 CB GLN A 37 5.097 -2.334 4.763 1.00 0.00 C ATOM 568 CG GLN A 37 6.001 -2.870 5.861 1.00 0.00 C ATOM 569 CD GLN A 37 5.299 -3.874 6.755 1.00 0.00 C ATOM 570 OE1 GLN A 37 3.980 -3.758 6.854 1.00 0.00 O flip ATOM 571 NE2 GLN A 37 5.935 -4.744 7.351 1.00 0.00 N flip ATOM 0 H GLN A 37 6.682 -0.295 4.147 1.00 0.00 H new ATOM 0 HA GLN A 37 6.231 -3.015 3.071 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.636 -1.406 5.103 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.290 -3.045 4.588 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.875 -3.339 5.410 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.362 -2.039 6.467 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.948 -4.797 7.246 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.449 -5.412 7.949 1.00 0.00 H new ATOM 580 N LYS A 38 4.034 -2.400 1.845 1.00 0.00 N ATOM 581 CA LYS A 38 3.057 -1.996 0.840 1.00 0.00 C ATOM 582 C LYS A 38 1.653 -2.445 1.227 1.00 0.00 C ATOM 583 O LYS A 38 1.456 -3.082 2.262 1.00 0.00 O ATOM 584 CB LYS A 38 3.429 -2.580 -0.524 1.00 0.00 C ATOM 585 CG LYS A 38 4.073 -3.954 -0.444 1.00 0.00 C ATOM 586 CD LYS A 38 3.255 -4.995 -1.191 1.00 0.00 C ATOM 587 CE LYS A 38 3.927 -5.401 -2.493 1.00 0.00 C ATOM 588 NZ LYS A 38 3.575 -6.792 -2.891 1.00 0.00 N ATOM 0 H LYS A 38 4.026 -3.396 2.066 1.00 0.00 H new ATOM 0 HA LYS A 38 3.066 -0.908 0.782 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.531 -2.644 -1.139 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.113 -1.897 -1.028 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.079 -3.911 -0.862 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.174 -4.250 0.600 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.119 -5.874 -0.561 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.262 -4.597 -1.401 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.632 -4.712 -3.284 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.008 -5.317 -2.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.659 -6.890 -3.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.222 -7.460 -2.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.598 -6.999 -2.602 1.00 0.00 H new ATOM 602 N CYS A 39 0.682 -2.108 0.387 1.00 0.00 N ATOM 603 CA CYS A 39 -0.708 -2.474 0.635 1.00 0.00 C ATOM 604 C CYS A 39 -1.036 -3.830 0.019 1.00 0.00 C ATOM 605 O CYS A 39 -0.442 -4.227 -0.985 1.00 0.00 O ATOM 606 CB CYS A 39 -1.646 -1.408 0.068 1.00 0.00 C ATOM 607 SG CYS A 39 -3.316 -1.435 0.793 1.00 0.00 S ATOM 0 H CYS A 39 0.831 -1.581 -0.473 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.850 -2.541 1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.205 -0.425 0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.726 -1.545 -1.010 1.00 0.00 H new ATOM 612 N CYS A 40 -1.986 -4.534 0.625 1.00 0.00 N ATOM 613 CA CYS A 40 -2.396 -5.844 0.136 1.00 0.00 C ATOM 614 C CYS A 40 -3.907 -6.011 0.235 1.00 0.00 C ATOM 615 O CYS A 40 -4.564 -5.338 1.030 1.00 0.00 O ATOM 616 CB CYS A 40 -1.699 -6.949 0.930 1.00 0.00 C ATOM 617 SG CYS A 40 -2.273 -8.629 0.522 1.00 0.00 S ATOM 0 H CYS A 40 -2.486 -4.219 1.456 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.106 -5.920 -0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.626 -6.889 0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.855 -6.771 1.994 1.00 0.00 H new ATOM 622 N ARG A 41 -4.453 -6.912 -0.573 1.00 0.00 N ATOM 623 CA ARG A 41 -5.888 -7.166 -0.571 1.00 0.00 C ATOM 624 C ARG A 41 -6.290 -7.968 0.660 1.00 0.00 C ATOM 625 O ARG A 41 -6.958 -8.996 0.555 1.00 0.00 O ATOM 626 CB ARG A 41 -6.301 -7.913 -1.840 1.00 0.00 C ATOM 627 CG ARG A 41 -6.501 -7.005 -3.041 1.00 0.00 C ATOM 628 CD ARG A 41 -5.964 -7.639 -4.315 1.00 0.00 C ATOM 629 NE ARG A 41 -5.662 -6.641 -5.338 1.00 0.00 N ATOM 630 CZ ARG A 41 -6.552 -6.201 -6.222 1.00 0.00 C ATOM 631 NH1 ARG A 41 -7.793 -6.670 -6.208 1.00 0.00 N ATOM 632 NH2 ARG A 41 -6.201 -5.292 -7.121 1.00 0.00 N ATOM 0 H ARG A 41 -3.924 -7.478 -1.237 1.00 0.00 H new ATOM 0 HA ARG A 41 -6.403 -6.206 -0.545 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.539 -8.655 -2.079 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.226 -8.456 -1.647 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.562 -6.787 -3.161 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.998 -6.054 -2.867 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.062 -8.207 -4.085 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.696 -8.347 -4.704 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.716 -6.261 -5.376 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.066 -7.370 -5.518 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.474 -6.331 -6.887 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.248 -4.930 -7.135 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.884 -4.955 -7.799 1.00 0.00 H new ATOM 646 N LYS A 42 -5.876 -7.488 1.827 1.00 0.00 N ATOM 647 CA LYS A 42 -6.187 -8.155 3.084 1.00 0.00 C ATOM 648 C LYS A 42 -6.151 -9.670 2.920 1.00 0.00 C ATOM 649 O LYS A 42 -7.236 -10.288 2.890 1.00 0.00 O ATOM 650 CB LYS A 42 -7.562 -7.716 3.591 1.00 0.00 C ATOM 651 CG LYS A 42 -7.500 -6.688 4.710 1.00 0.00 C ATOM 652 CD LYS A 42 -6.218 -5.873 4.650 1.00 0.00 C ATOM 653 CE LYS A 42 -6.000 -5.081 5.929 1.00 0.00 C ATOM 654 NZ LYS A 42 -5.803 -5.970 7.107 1.00 0.00 N ATOM 655 OXT LYS A 42 -5.037 -10.227 2.824 1.00 0.00 O ATOM 0 H LYS A 42 -5.323 -6.637 1.928 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.430 -7.870 3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.131 -7.301 2.759 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.106 -8.592 3.944 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.359 -6.021 4.640 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.566 -7.193 5.673 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.370 -6.538 4.484 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.259 -5.191 3.801 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.130 -4.435 5.812 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.858 -4.431 6.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.692 -6.039 7.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.520 -6.917 6.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.060 -5.576 7.719 1.00 0.00 H new