USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 382 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 15 THR OG1 : rot 180:sc= -0.13 USER MOD Set 1.2: A 18 GLN : amide:sc= -2.52! C(o=-2.7!,f=-11!) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.08 F(o=-2.5!,f=-1.1) USER MOD Single : A 27 GLN : amide:sc=-0.00846 X(o=-0.0085,f=-0.0085) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 170:sc= -0.0132 (180deg=-0.127) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS :FLIP no HE2:sc= -0.141 F(o=-0.91,f=-0.14) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 159:sc= -0.0963 (180deg=-0.505) USER MOD Single : A 57 ASN : amide:sc= -1.27 X(o=-1.3,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 189 N PHE A 14 -10.864 1.690 -2.027 1.00 0.00 N ATOM 190 CA PHE A 14 -10.857 1.019 -0.733 1.00 0.00 C ATOM 191 C PHE A 14 -11.774 1.734 0.256 1.00 0.00 C ATOM 192 O PHE A 14 -12.122 2.900 0.066 1.00 0.00 O ATOM 193 CB PHE A 14 -9.434 0.957 -0.174 1.00 0.00 C ATOM 194 CG PHE A 14 -8.466 0.248 -1.076 1.00 0.00 C ATOM 195 CD1 PHE A 14 -7.837 0.925 -2.109 1.00 0.00 C ATOM 196 CD2 PHE A 14 -8.184 -1.096 -0.892 1.00 0.00 C ATOM 197 CE1 PHE A 14 -6.946 0.274 -2.941 1.00 0.00 C ATOM 198 CE2 PHE A 14 -7.294 -1.753 -1.721 1.00 0.00 C ATOM 199 CZ PHE A 14 -6.674 -1.066 -2.746 1.00 0.00 C ATOM 0 HA PHE A 14 -11.228 0.004 -0.876 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.077 1.972 0.003 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.454 0.453 0.792 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.046 1.973 -2.265 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.666 -1.637 -0.091 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.463 0.813 -3.743 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.084 -2.801 -1.567 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.977 -1.576 -3.395 1.00 0.00 H new ATOM 209 N THR A 15 -12.162 1.027 1.313 1.00 0.00 N ATOM 210 CA THR A 15 -13.038 1.592 2.331 1.00 0.00 C ATOM 211 C THR A 15 -12.247 2.408 3.346 1.00 0.00 C ATOM 212 O THR A 15 -11.026 2.283 3.442 1.00 0.00 O ATOM 213 CB THR A 15 -13.821 0.492 3.072 1.00 0.00 C ATOM 214 OG1 THR A 15 -12.932 -0.554 3.477 1.00 0.00 O ATOM 215 CG2 THR A 15 -14.917 -0.082 2.186 1.00 0.00 C ATOM 0 H THR A 15 -11.883 0.061 1.486 1.00 0.00 H new ATOM 0 HA THR A 15 -13.742 2.244 1.815 1.00 0.00 H new ATOM 0 HB THR A 15 -14.283 0.937 3.953 1.00 0.00 H new ATOM 0 HG1 THR A 15 -13.437 -1.249 3.949 1.00 0.00 H new ATOM 0 HG21 THR A 15 -15.456 -0.857 2.730 1.00 0.00 H new ATOM 0 HG22 THR A 15 -15.609 0.711 1.903 1.00 0.00 H new ATOM 0 HG23 THR A 15 -14.472 -0.512 1.289 1.00 0.00 H new ATOM 223 N ASP A 16 -12.950 3.244 4.103 1.00 0.00 N ATOM 224 CA ASP A 16 -12.313 4.080 5.114 1.00 0.00 C ATOM 225 C ASP A 16 -11.403 3.248 6.013 1.00 0.00 C ATOM 226 O ASP A 16 -10.216 3.542 6.152 1.00 0.00 O ATOM 227 CB ASP A 16 -13.370 4.792 5.958 1.00 0.00 C ATOM 228 CG ASP A 16 -14.611 3.946 6.167 1.00 0.00 C ATOM 229 OD1 ASP A 16 -14.509 2.900 6.840 1.00 0.00 O ATOM 230 OD2 ASP A 16 -15.684 4.330 5.655 1.00 0.00 O ATOM 0 H ASP A 16 -13.961 3.361 4.035 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.705 4.826 4.602 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.943 5.051 6.927 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -13.649 5.727 5.472 1.00 0.00 H new ATOM 235 N GLU A 17 -11.968 2.210 6.620 1.00 0.00 N ATOM 236 CA GLU A 17 -11.207 1.337 7.507 1.00 0.00 C ATOM 237 C GLU A 17 -9.898 0.905 6.853 1.00 0.00 C ATOM 238 O GLU A 17 -8.816 1.149 7.386 1.00 0.00 O ATOM 239 CB GLU A 17 -12.035 0.105 7.880 1.00 0.00 C ATOM 240 CG GLU A 17 -11.231 -0.980 8.577 1.00 0.00 C ATOM 241 CD GLU A 17 -12.108 -2.059 9.181 1.00 0.00 C ATOM 242 OE1 GLU A 17 -12.554 -2.950 8.428 1.00 0.00 O ATOM 243 OE2 GLU A 17 -12.350 -2.012 10.405 1.00 0.00 O ATOM 0 H GLU A 17 -12.949 1.953 6.514 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.973 1.896 8.413 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.855 0.412 8.529 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.482 -0.309 6.976 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.544 -1.433 7.863 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.623 -0.529 9.362 1.00 0.00 H new ATOM 250 N GLN A 18 -10.006 0.261 5.695 1.00 0.00 N ATOM 251 CA GLN A 18 -8.831 -0.206 4.969 1.00 0.00 C ATOM 252 C GLN A 18 -7.776 0.891 4.877 1.00 0.00 C ATOM 253 O GLN A 18 -6.617 0.684 5.239 1.00 0.00 O ATOM 254 CB GLN A 18 -9.225 -0.671 3.566 1.00 0.00 C ATOM 255 CG GLN A 18 -10.121 -1.899 3.561 1.00 0.00 C ATOM 256 CD GLN A 18 -10.722 -2.177 2.197 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.598 -1.371 1.275 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.379 -3.323 2.062 1.00 0.00 N ATOM 0 H GLN A 18 -10.894 0.051 5.240 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.406 -1.047 5.517 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.736 0.143 3.053 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.321 -0.889 2.997 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.545 -2.766 3.883 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.923 -1.762 4.286 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.457 -3.962 2.853 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.805 -3.564 1.167 1.00 0.00 H new ATOM 267 N LEU A 19 -8.184 2.058 4.389 1.00 0.00 N ATOM 268 CA LEU A 19 -7.273 3.189 4.249 1.00 0.00 C ATOM 269 C LEU A 19 -6.632 3.541 5.587 1.00 0.00 C ATOM 270 O LEU A 19 -5.433 3.809 5.660 1.00 0.00 O ATOM 271 CB LEU A 19 -8.019 4.403 3.693 1.00 0.00 C ATOM 272 CG LEU A 19 -8.585 4.254 2.280 1.00 0.00 C ATOM 273 CD1 LEU A 19 -9.454 5.451 1.925 1.00 0.00 C ATOM 274 CD2 LEU A 19 -7.459 4.091 1.269 1.00 0.00 C ATOM 0 H LEU A 19 -9.139 2.245 4.084 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.484 2.904 3.553 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.841 4.640 4.369 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.341 5.257 3.703 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.206 3.358 2.250 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.848 5.328 0.916 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.281 5.523 2.632 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.856 6.361 1.972 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.880 3.986 0.269 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.812 4.968 1.300 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.877 3.202 1.513 1.00 0.00 H new ATOM 286 N GLU A 20 -7.438 3.535 6.644 1.00 0.00 N ATOM 287 CA GLU A 20 -6.948 3.852 7.980 1.00 0.00 C ATOM 288 C GLU A 20 -5.789 2.937 8.366 1.00 0.00 C ATOM 289 O GLU A 20 -4.689 3.402 8.662 1.00 0.00 O ATOM 290 CB GLU A 20 -8.076 3.724 9.006 1.00 0.00 C ATOM 291 CG GLU A 20 -7.599 3.791 10.447 1.00 0.00 C ATOM 292 CD GLU A 20 -8.641 4.378 11.380 1.00 0.00 C ATOM 293 OE1 GLU A 20 -8.989 5.565 11.210 1.00 0.00 O ATOM 294 OE2 GLU A 20 -9.109 3.649 12.279 1.00 0.00 O ATOM 0 H GLU A 20 -8.433 3.314 6.601 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.589 4.881 7.972 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.803 4.518 8.835 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.594 2.778 8.847 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.337 2.789 10.786 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.691 4.392 10.498 1.00 0.00 H new ATOM 301 N ALA A 21 -6.045 1.633 8.361 1.00 0.00 N ATOM 302 CA ALA A 21 -5.025 0.653 8.709 1.00 0.00 C ATOM 303 C ALA A 21 -3.797 0.799 7.817 1.00 0.00 C ATOM 304 O ALA A 21 -2.679 0.972 8.305 1.00 0.00 O ATOM 305 CB ALA A 21 -5.590 -0.756 8.606 1.00 0.00 C ATOM 0 H ALA A 21 -6.951 1.231 8.120 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.718 0.835 9.739 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.817 -1.478 8.869 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.432 -0.861 9.290 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.926 -0.940 7.585 1.00 0.00 H new ATOM 311 N LEU A 22 -4.010 0.727 6.508 1.00 0.00 N ATOM 312 CA LEU A 22 -2.920 0.851 5.547 1.00 0.00 C ATOM 313 C LEU A 22 -2.083 2.094 5.830 1.00 0.00 C ATOM 314 O LEU A 22 -0.855 2.030 5.877 1.00 0.00 O ATOM 315 CB LEU A 22 -3.474 0.908 4.122 1.00 0.00 C ATOM 316 CG LEU A 22 -4.262 -0.317 3.658 1.00 0.00 C ATOM 317 CD1 LEU A 22 -5.045 -0.001 2.394 1.00 0.00 C ATOM 318 CD2 LEU A 22 -3.329 -1.497 3.429 1.00 0.00 C ATOM 0 H LEU A 22 -4.928 0.583 6.088 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.280 -0.025 5.646 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.119 1.783 4.039 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.641 1.060 3.436 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.970 -0.587 4.441 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.599 -0.885 2.079 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.742 0.813 2.592 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.356 0.296 1.604 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.908 -2.360 3.099 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.596 -1.238 2.665 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.814 -1.739 4.359 1.00 0.00 H new ATOM 330 N GLU A 23 -2.757 3.225 6.019 1.00 0.00 N ATOM 331 CA GLU A 23 -2.075 4.482 6.299 1.00 0.00 C ATOM 332 C GLU A 23 -1.391 4.439 7.663 1.00 0.00 C ATOM 333 O GLU A 23 -0.316 5.007 7.848 1.00 0.00 O ATOM 334 CB GLU A 23 -3.065 5.648 6.249 1.00 0.00 C ATOM 335 CG GLU A 23 -3.256 6.225 4.857 1.00 0.00 C ATOM 336 CD GLU A 23 -4.579 6.951 4.703 1.00 0.00 C ATOM 337 OE1 GLU A 23 -4.782 7.967 5.400 1.00 0.00 O ATOM 338 OE2 GLU A 23 -5.410 6.502 3.887 1.00 0.00 O ATOM 0 H GLU A 23 -3.774 3.295 5.983 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.312 4.629 5.534 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.030 5.311 6.629 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.718 6.437 6.916 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.440 6.914 4.638 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.200 5.421 4.123 1.00 0.00 H new ATOM 345 N ASN A 24 -2.025 3.761 8.614 1.00 0.00 N ATOM 346 CA ASN A 24 -1.480 3.644 9.962 1.00 0.00 C ATOM 347 C ASN A 24 -0.184 2.839 9.956 1.00 0.00 C ATOM 348 O ASN A 24 0.762 3.158 10.678 1.00 0.00 O ATOM 349 CB ASN A 24 -2.499 2.983 10.891 1.00 0.00 C ATOM 350 CG ASN A 24 -3.425 3.991 11.545 1.00 0.00 C ATOM 351 OD1 ASN A 24 -4.728 3.775 11.407 1.00 0.00 O flip ATOM 352 ND2 ASN A 24 -2.973 4.953 12.166 1.00 0.00 N flip ATOM 0 H ASN A 24 -2.916 3.284 8.476 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.263 4.648 10.328 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.091 2.265 10.324 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.972 2.423 11.664 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.964 5.080 12.247 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.607 5.624 12.600 1.00 0.00 H new ATOM 359 N LEU A 25 -0.147 1.793 9.137 1.00 0.00 N ATOM 360 CA LEU A 25 1.033 0.942 9.036 1.00 0.00 C ATOM 361 C LEU A 25 2.095 1.586 8.150 1.00 0.00 C ATOM 362 O LEU A 25 3.265 1.670 8.526 1.00 0.00 O ATOM 363 CB LEU A 25 0.651 -0.430 8.477 1.00 0.00 C ATOM 364 CG LEU A 25 1.803 -1.410 8.257 1.00 0.00 C ATOM 365 CD1 LEU A 25 2.418 -1.819 9.586 1.00 0.00 C ATOM 366 CD2 LEU A 25 1.323 -2.634 7.490 1.00 0.00 C ATOM 0 H LEU A 25 -0.921 1.514 8.534 1.00 0.00 H new ATOM 0 HA LEU A 25 1.447 0.818 10.037 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.066 -0.890 9.157 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.139 -0.283 7.526 1.00 0.00 H new ATOM 0 HG LEU A 25 2.570 -0.912 7.664 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.236 -2.517 9.409 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.799 -0.935 10.098 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.660 -2.298 10.205 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.156 -3.321 7.342 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.537 -3.133 8.057 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.931 -2.325 6.521 1.00 0.00 H new ATOM 378 N PHE A 26 1.680 2.041 6.972 1.00 0.00 N ATOM 379 CA PHE A 26 2.595 2.678 6.033 1.00 0.00 C ATOM 380 C PHE A 26 3.260 3.897 6.665 1.00 0.00 C ATOM 381 O PHE A 26 4.425 4.190 6.396 1.00 0.00 O ATOM 382 CB PHE A 26 1.849 3.092 4.763 1.00 0.00 C ATOM 383 CG PHE A 26 2.690 3.888 3.806 1.00 0.00 C ATOM 384 CD1 PHE A 26 3.821 3.333 3.230 1.00 0.00 C ATOM 385 CD2 PHE A 26 2.349 5.192 3.483 1.00 0.00 C ATOM 386 CE1 PHE A 26 4.596 4.063 2.350 1.00 0.00 C ATOM 387 CE2 PHE A 26 3.121 5.927 2.603 1.00 0.00 C ATOM 388 CZ PHE A 26 4.245 5.362 2.035 1.00 0.00 C ATOM 0 H PHE A 26 0.716 1.980 6.645 1.00 0.00 H new ATOM 0 HA PHE A 26 3.370 1.957 5.773 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.485 2.198 4.257 1.00 0.00 H new ATOM 0 HB3 PHE A 26 0.974 3.680 5.041 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.100 2.318 3.472 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.470 5.639 3.924 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.476 3.619 1.908 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.845 6.942 2.360 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.849 5.934 1.346 1.00 0.00 H new ATOM 398 N GLN A 27 2.511 4.604 7.505 1.00 0.00 N ATOM 399 CA GLN A 27 3.028 5.792 8.174 1.00 0.00 C ATOM 400 C GLN A 27 4.164 5.430 9.126 1.00 0.00 C ATOM 401 O GLN A 27 5.230 6.043 9.095 1.00 0.00 O ATOM 402 CB GLN A 27 1.909 6.498 8.942 1.00 0.00 C ATOM 403 CG GLN A 27 1.003 7.340 8.059 1.00 0.00 C ATOM 404 CD GLN A 27 1.634 8.662 7.667 1.00 0.00 C ATOM 405 OE1 GLN A 27 1.648 9.612 8.450 1.00 0.00 O ATOM 406 NE2 GLN A 27 2.160 8.729 6.450 1.00 0.00 N ATOM 0 H GLN A 27 1.545 4.375 7.738 1.00 0.00 H new ATOM 0 HA GLN A 27 3.418 6.467 7.412 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.307 5.751 9.459 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.351 7.136 9.707 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.756 6.778 7.158 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.066 7.530 8.583 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.126 7.917 5.834 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.598 9.593 6.131 1.00 0.00 H new ATOM 415 N GLU A 28 3.927 4.431 9.970 1.00 0.00 N ATOM 416 CA GLU A 28 4.931 3.989 10.931 1.00 0.00 C ATOM 417 C GLU A 28 6.115 3.340 10.221 1.00 0.00 C ATOM 418 O GLU A 28 7.265 3.500 10.632 1.00 0.00 O ATOM 419 CB GLU A 28 4.316 3.003 11.927 1.00 0.00 C ATOM 420 CG GLU A 28 3.679 1.791 11.268 1.00 0.00 C ATOM 421 CD GLU A 28 3.288 0.722 12.270 1.00 0.00 C ATOM 422 OE1 GLU A 28 4.170 -0.064 12.674 1.00 0.00 O ATOM 423 OE2 GLU A 28 2.099 0.671 12.650 1.00 0.00 O ATOM 0 H GLU A 28 3.049 3.913 10.008 1.00 0.00 H new ATOM 0 HA GLU A 28 5.290 4.865 11.472 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.090 2.666 12.617 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.563 3.521 12.521 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.795 2.106 10.714 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.375 1.368 10.544 1.00 0.00 H new ATOM 430 N THR A 29 5.826 2.606 9.151 1.00 0.00 N ATOM 431 CA THR A 29 6.865 1.931 8.383 1.00 0.00 C ATOM 432 C THR A 29 6.589 2.018 6.887 1.00 0.00 C ATOM 433 O THR A 29 5.448 1.877 6.447 1.00 0.00 O ATOM 434 CB THR A 29 6.988 0.449 8.786 1.00 0.00 C ATOM 435 OG1 THR A 29 8.091 -0.155 8.101 1.00 0.00 O ATOM 436 CG2 THR A 29 5.708 -0.307 8.462 1.00 0.00 C ATOM 0 H THR A 29 4.880 2.464 8.796 1.00 0.00 H new ATOM 0 HA THR A 29 7.803 2.440 8.606 1.00 0.00 H new ATOM 0 HB THR A 29 7.158 0.400 9.862 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.163 -1.096 8.364 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.818 -1.351 8.755 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.875 0.137 9.007 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.513 -0.249 7.391 1.00 0.00 H new ATOM 444 N LYS A 30 7.640 2.251 6.108 1.00 0.00 N ATOM 445 CA LYS A 30 7.511 2.356 4.660 1.00 0.00 C ATOM 446 C LYS A 30 7.266 0.986 4.035 1.00 0.00 C ATOM 447 O LYS A 30 6.473 0.851 3.103 1.00 0.00 O ATOM 448 CB LYS A 30 8.771 2.983 4.059 1.00 0.00 C ATOM 449 CG LYS A 30 8.817 4.496 4.185 1.00 0.00 C ATOM 450 CD LYS A 30 9.589 5.128 3.039 1.00 0.00 C ATOM 451 CE LYS A 30 9.567 6.647 3.123 1.00 0.00 C ATOM 452 NZ LYS A 30 10.235 7.144 4.358 1.00 0.00 N ATOM 0 H LYS A 30 8.591 2.371 6.456 1.00 0.00 H new ATOM 0 HA LYS A 30 6.655 2.995 4.442 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.647 2.559 4.550 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.834 2.712 3.005 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.801 4.892 4.203 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.282 4.769 5.132 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.621 4.776 3.056 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.159 4.809 2.090 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.063 7.066 2.248 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.535 6.997 3.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.350 8.176 4.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.653 6.907 5.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.169 6.696 4.452 1.00 0.00 H new ATOM 466 N TYR A 31 7.949 -0.027 4.556 1.00 0.00 N ATOM 467 CA TYR A 31 7.805 -1.387 4.048 1.00 0.00 C ATOM 468 C TYR A 31 7.690 -2.387 5.194 1.00 0.00 C ATOM 469 O TYR A 31 8.677 -2.758 5.830 1.00 0.00 O ATOM 470 CB TYR A 31 8.995 -1.749 3.158 1.00 0.00 C ATOM 471 CG TYR A 31 9.057 -0.950 1.876 1.00 0.00 C ATOM 472 CD1 TYR A 31 9.419 0.392 1.888 1.00 0.00 C ATOM 473 CD2 TYR A 31 8.756 -1.536 0.653 1.00 0.00 C ATOM 474 CE1 TYR A 31 9.477 1.126 0.719 1.00 0.00 C ATOM 475 CE2 TYR A 31 8.812 -0.810 -0.521 1.00 0.00 C ATOM 476 CZ TYR A 31 9.173 0.521 -0.483 1.00 0.00 C ATOM 477 OH TYR A 31 9.231 1.249 -1.649 1.00 0.00 O ATOM 0 H TYR A 31 8.607 0.067 5.329 1.00 0.00 H new ATOM 0 HA TYR A 31 6.890 -1.433 3.457 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.917 -1.594 3.718 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.945 -2.810 2.913 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.659 0.869 2.827 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.473 -2.578 0.619 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.759 2.168 0.746 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.575 -1.282 -1.463 1.00 0.00 H new ATOM 0 HH TYR A 31 8.989 0.675 -2.405 1.00 0.00 H new ATOM 487 N PRO A 32 6.455 -2.835 5.466 1.00 0.00 N ATOM 488 CA PRO A 32 6.180 -3.799 6.535 1.00 0.00 C ATOM 489 C PRO A 32 6.720 -5.189 6.216 1.00 0.00 C ATOM 490 O PRO A 32 7.181 -5.445 5.104 1.00 0.00 O ATOM 491 CB PRO A 32 4.651 -3.822 6.607 1.00 0.00 C ATOM 492 CG PRO A 32 4.202 -3.410 5.248 1.00 0.00 C ATOM 493 CD PRO A 32 5.232 -2.435 4.749 1.00 0.00 C ATOM 0 HA PRO A 32 6.660 -3.517 7.472 1.00 0.00 H new ATOM 0 HB2 PRO A 32 4.282 -4.815 6.862 1.00 0.00 H new ATOM 0 HB3 PRO A 32 4.280 -3.138 7.371 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.126 -4.271 4.584 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.215 -2.949 5.286 1.00 0.00 H new ATOM 0 HD2 PRO A 32 5.359 -2.503 3.669 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.953 -1.405 4.973 1.00 0.00 H new ATOM 501 N ASP A 33 6.658 -6.082 7.197 1.00 0.00 N ATOM 502 CA ASP A 33 7.139 -7.447 7.020 1.00 0.00 C ATOM 503 C ASP A 33 6.012 -8.365 6.559 1.00 0.00 C ATOM 504 O ASP A 33 4.834 -8.067 6.757 1.00 0.00 O ATOM 505 CB ASP A 33 7.741 -7.972 8.324 1.00 0.00 C ATOM 506 CG ASP A 33 8.902 -7.126 8.808 1.00 0.00 C ATOM 507 OD1 ASP A 33 9.555 -6.477 7.964 1.00 0.00 O ATOM 508 OD2 ASP A 33 9.158 -7.113 10.030 1.00 0.00 O ATOM 0 H ASP A 33 6.279 -5.885 8.123 1.00 0.00 H new ATOM 0 HA ASP A 33 7.912 -7.437 6.251 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.969 -7.998 9.093 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.079 -8.998 8.177 1.00 0.00 H new ATOM 513 N VAL A 34 6.380 -9.484 5.943 1.00 0.00 N ATOM 514 CA VAL A 34 5.400 -10.446 5.454 1.00 0.00 C ATOM 515 C VAL A 34 4.371 -10.777 6.529 1.00 0.00 C ATOM 516 O VAL A 34 3.178 -10.889 6.248 1.00 0.00 O ATOM 517 CB VAL A 34 6.077 -11.749 4.989 1.00 0.00 C ATOM 518 CG1 VAL A 34 6.849 -12.388 6.133 1.00 0.00 C ATOM 519 CG2 VAL A 34 5.044 -12.714 4.427 1.00 0.00 C ATOM 0 H VAL A 34 7.350 -9.747 5.771 1.00 0.00 H new ATOM 0 HA VAL A 34 4.898 -9.983 4.605 1.00 0.00 H new ATOM 0 HB VAL A 34 6.785 -11.507 4.196 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.320 -13.307 5.785 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.616 -11.698 6.485 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.165 -12.618 6.950 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.539 -13.629 4.103 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.311 -12.951 5.198 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.541 -12.254 3.577 1.00 0.00 H new ATOM 529 N GLY A 35 4.841 -10.931 7.763 1.00 0.00 N ATOM 530 CA GLY A 35 3.948 -11.247 8.863 1.00 0.00 C ATOM 531 C GLY A 35 2.892 -10.181 9.076 1.00 0.00 C ATOM 532 O GLY A 35 1.726 -10.491 9.326 1.00 0.00 O ATOM 0 H GLY A 35 5.824 -10.843 8.021 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.461 -12.203 8.669 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.530 -11.366 9.777 1.00 0.00 H new ATOM 536 N THR A 36 3.298 -8.919 8.979 1.00 0.00 N ATOM 537 CA THR A 36 2.379 -7.803 9.166 1.00 0.00 C ATOM 538 C THR A 36 1.397 -7.699 8.005 1.00 0.00 C ATOM 539 O THR A 36 0.205 -7.470 8.206 1.00 0.00 O ATOM 540 CB THR A 36 3.136 -6.469 9.304 1.00 0.00 C ATOM 541 OG1 THR A 36 4.123 -6.570 10.338 1.00 0.00 O ATOM 542 CG2 THR A 36 2.176 -5.333 9.622 1.00 0.00 C ATOM 0 H THR A 36 4.258 -8.644 8.772 1.00 0.00 H new ATOM 0 HA THR A 36 1.829 -7.997 10.087 1.00 0.00 H new ATOM 0 HB THR A 36 3.626 -6.255 8.354 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.601 -5.718 10.418 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.733 -4.401 9.715 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.444 -5.240 8.820 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.662 -5.543 10.560 1.00 0.00 H new ATOM 550 N ARG A 37 1.906 -7.870 6.789 1.00 0.00 N ATOM 551 CA ARG A 37 1.073 -7.794 5.594 1.00 0.00 C ATOM 552 C ARG A 37 -0.028 -8.850 5.632 1.00 0.00 C ATOM 553 O ARG A 37 -1.194 -8.553 5.376 1.00 0.00 O ATOM 554 CB ARG A 37 1.927 -7.977 4.339 1.00 0.00 C ATOM 555 CG ARG A 37 2.720 -6.738 3.956 1.00 0.00 C ATOM 556 CD ARG A 37 2.965 -6.675 2.456 1.00 0.00 C ATOM 557 NE ARG A 37 4.018 -7.595 2.034 1.00 0.00 N ATOM 558 CZ ARG A 37 4.116 -8.085 0.804 1.00 0.00 C ATOM 559 NH1 ARG A 37 3.229 -7.745 -0.122 1.00 0.00 N ATOM 560 NH2 ARG A 37 5.102 -8.918 0.496 1.00 0.00 N ATOM 0 H ARG A 37 2.891 -8.062 6.605 1.00 0.00 H new ATOM 0 HA ARG A 37 0.607 -6.809 5.567 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.617 -8.805 4.497 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.280 -8.256 3.507 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.181 -5.846 4.275 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.675 -6.739 4.482 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.042 -6.914 1.928 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.239 -5.658 2.176 1.00 0.00 H new ATOM 0 HE ARG A 37 4.716 -7.876 2.722 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.469 -7.105 0.110 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.307 -8.123 -1.066 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.786 -9.183 1.205 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.176 -9.294 -0.449 1.00 0.00 H new ATOM 574 N GLU A 38 0.352 -10.083 5.953 1.00 0.00 N ATOM 575 CA GLU A 38 -0.603 -11.182 6.022 1.00 0.00 C ATOM 576 C GLU A 38 -1.701 -10.886 7.040 1.00 0.00 C ATOM 577 O GLU A 38 -2.888 -10.940 6.720 1.00 0.00 O ATOM 578 CB GLU A 38 0.110 -12.485 6.390 1.00 0.00 C ATOM 579 CG GLU A 38 0.734 -13.194 5.200 1.00 0.00 C ATOM 580 CD GLU A 38 0.818 -14.696 5.394 1.00 0.00 C ATOM 581 OE1 GLU A 38 1.192 -15.130 6.504 1.00 0.00 O ATOM 582 OE2 GLU A 38 0.509 -15.436 4.437 1.00 0.00 O ATOM 0 H GLU A 38 1.314 -10.345 6.169 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.062 -11.292 5.039 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.888 -12.269 7.123 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.602 -13.156 6.870 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.149 -12.979 4.306 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.735 -12.797 5.029 1.00 0.00 H new ATOM 589 N GLN A 39 -1.294 -10.573 8.266 1.00 0.00 N ATOM 590 CA GLN A 39 -2.243 -10.269 9.330 1.00 0.00 C ATOM 591 C GLN A 39 -3.105 -9.065 8.965 1.00 0.00 C ATOM 592 O GLN A 39 -4.332 -9.159 8.913 1.00 0.00 O ATOM 593 CB GLN A 39 -1.502 -10.002 10.642 1.00 0.00 C ATOM 594 CG GLN A 39 -1.266 -11.253 11.473 1.00 0.00 C ATOM 595 CD GLN A 39 -2.431 -11.572 12.390 1.00 0.00 C ATOM 596 OE1 GLN A 39 -3.358 -12.287 12.008 1.00 0.00 O ATOM 597 NE2 GLN A 39 -2.389 -11.043 13.607 1.00 0.00 N ATOM 0 H GLN A 39 -0.315 -10.523 8.547 1.00 0.00 H new ATOM 0 HA GLN A 39 -2.895 -11.133 9.458 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.541 -9.537 10.419 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.073 -9.286 11.233 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.090 -12.099 10.808 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.363 -11.123 12.070 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.601 -10.456 13.881 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.145 -11.223 14.268 1.00 0.00 H new ATOM 606 N LEU A 40 -2.455 -7.934 8.713 1.00 0.00 N ATOM 607 CA LEU A 40 -3.162 -6.710 8.352 1.00 0.00 C ATOM 608 C LEU A 40 -4.188 -6.977 7.255 1.00 0.00 C ATOM 609 O LEU A 40 -5.338 -6.552 7.351 1.00 0.00 O ATOM 610 CB LEU A 40 -2.169 -5.642 7.889 1.00 0.00 C ATOM 611 CG LEU A 40 -2.754 -4.256 7.614 1.00 0.00 C ATOM 612 CD1 LEU A 40 -2.721 -3.404 8.873 1.00 0.00 C ATOM 613 CD2 LEU A 40 -1.997 -3.573 6.484 1.00 0.00 C ATOM 0 H LEU A 40 -1.440 -7.839 8.752 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.688 -6.349 9.236 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.393 -5.543 8.648 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.683 -5.996 6.980 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.793 -4.375 7.308 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.141 -2.421 8.658 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.308 -3.887 9.655 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.690 -3.292 9.210 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.427 -2.588 6.302 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.948 -3.466 6.761 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.073 -4.175 5.579 1.00 0.00 H new ATOM 625 N ALA A 41 -3.762 -7.685 6.214 1.00 0.00 N ATOM 626 CA ALA A 41 -4.645 -8.012 5.101 1.00 0.00 C ATOM 627 C ALA A 41 -5.983 -8.545 5.600 1.00 0.00 C ATOM 628 O ALA A 41 -7.028 -7.932 5.378 1.00 0.00 O ATOM 629 CB ALA A 41 -3.981 -9.026 4.181 1.00 0.00 C ATOM 0 H ALA A 41 -2.812 -8.043 6.118 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.835 -7.097 4.539 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.651 -9.261 3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.054 -8.609 3.789 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.762 -9.936 4.740 1.00 0.00 H new ATOM 635 N ARG A 42 -5.945 -9.690 6.274 1.00 0.00 N ATOM 636 CA ARG A 42 -7.156 -10.306 6.802 1.00 0.00 C ATOM 637 C ARG A 42 -7.925 -9.325 7.683 1.00 0.00 C ATOM 638 O ARG A 42 -9.156 -9.326 7.704 1.00 0.00 O ATOM 639 CB ARG A 42 -6.807 -11.562 7.603 1.00 0.00 C ATOM 640 CG ARG A 42 -6.764 -12.828 6.763 1.00 0.00 C ATOM 641 CD ARG A 42 -8.161 -13.364 6.492 1.00 0.00 C ATOM 642 NE ARG A 42 -8.705 -14.081 7.643 1.00 0.00 N ATOM 643 CZ ARG A 42 -8.462 -15.363 7.892 1.00 0.00 C ATOM 644 NH1 ARG A 42 -7.689 -16.066 7.075 1.00 0.00 N ATOM 645 NH2 ARG A 42 -8.993 -15.945 8.959 1.00 0.00 N ATOM 0 H ARG A 42 -5.089 -10.210 6.467 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.789 -10.585 5.960 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.838 -11.420 8.081 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.540 -11.690 8.400 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -6.262 -12.622 5.817 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -6.175 -13.587 7.277 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -8.823 -12.537 6.234 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -8.133 -14.030 5.630 1.00 0.00 H new ATOM 0 HE ARG A 42 -9.304 -13.569 8.291 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -7.279 -15.622 6.253 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.504 -17.050 7.269 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -9.589 -15.408 9.589 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -8.806 -16.929 9.149 1.00 0.00 H new ATOM 659 N LYS A 43 -7.191 -8.490 8.411 1.00 0.00 N ATOM 660 CA LYS A 43 -7.802 -7.504 9.293 1.00 0.00 C ATOM 661 C LYS A 43 -8.597 -6.477 8.494 1.00 0.00 C ATOM 662 O LYS A 43 -9.691 -6.076 8.892 1.00 0.00 O ATOM 663 CB LYS A 43 -6.728 -6.798 10.124 1.00 0.00 C ATOM 664 CG LYS A 43 -7.230 -5.554 10.837 1.00 0.00 C ATOM 665 CD LYS A 43 -8.295 -5.892 11.866 1.00 0.00 C ATOM 666 CE LYS A 43 -8.413 -4.806 12.924 1.00 0.00 C ATOM 667 NZ LYS A 43 -9.637 -4.972 13.756 1.00 0.00 N ATOM 0 H LYS A 43 -6.171 -8.477 8.407 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.486 -8.027 9.962 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.335 -7.496 10.863 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -5.899 -6.523 9.472 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.395 -5.053 11.327 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.637 -4.855 10.107 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -9.256 -6.022 11.368 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.053 -6.842 12.343 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.532 -4.827 13.566 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.432 -3.829 12.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.681 -4.212 14.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.479 -4.926 13.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.607 -5.893 14.237 1.00 0.00 H new ATOM 681 N VAL A 44 -8.041 -6.055 7.362 1.00 0.00 N ATOM 682 CA VAL A 44 -8.700 -5.077 6.505 1.00 0.00 C ATOM 683 C VAL A 44 -9.504 -5.762 5.406 1.00 0.00 C ATOM 684 O VAL A 44 -10.000 -5.111 4.486 1.00 0.00 O ATOM 685 CB VAL A 44 -7.681 -4.120 5.859 1.00 0.00 C ATOM 686 CG1 VAL A 44 -6.931 -3.339 6.927 1.00 0.00 C ATOM 687 CG2 VAL A 44 -6.714 -4.890 4.973 1.00 0.00 C ATOM 0 H VAL A 44 -7.136 -6.375 7.018 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.374 -4.503 7.141 1.00 0.00 H new ATOM 0 HB VAL A 44 -8.222 -3.409 5.235 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.215 -2.668 6.452 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.639 -2.756 7.516 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.400 -4.032 7.579 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -6.001 -4.198 4.525 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -6.178 -5.625 5.573 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -7.269 -5.400 4.185 1.00 0.00 H new ATOM 697 N HIS A 45 -9.630 -7.082 5.507 1.00 0.00 N ATOM 698 CA HIS A 45 -10.375 -7.857 4.521 1.00 0.00 C ATOM 699 C HIS A 45 -9.807 -7.645 3.121 1.00 0.00 C ATOM 700 O HIS A 45 -10.549 -7.399 2.169 1.00 0.00 O ATOM 701 CB HIS A 45 -11.854 -7.469 4.549 1.00 0.00 C ATOM 702 CG HIS A 45 -12.488 -7.620 5.897 1.00 0.00 C ATOM 703 ND1 HIS A 45 -12.123 -7.133 7.106 1.00 0.00 N flip ATOM 704 CD2 HIS A 45 -13.639 -8.348 6.110 1.00 0.00 C flip ATOM 705 CE1 HIS A 45 -13.052 -7.570 8.018 1.00 0.00 C flip ATOM 706 NE2 HIS A 45 -13.957 -8.300 7.392 1.00 0.00 N flip ATOM 0 H HIS A 45 -9.226 -7.637 6.261 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.279 -8.912 4.776 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.956 -6.434 4.223 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.396 -8.084 3.831 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -11.310 -6.550 7.303 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -14.194 -8.875 5.348 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -13.044 -7.352 9.076 1.00 0.00 H new ATOM 715 N LEU A 46 -8.487 -7.740 3.003 1.00 0.00 N ATOM 716 CA LEU A 46 -7.819 -7.558 1.719 1.00 0.00 C ATOM 717 C LEU A 46 -6.777 -8.647 1.488 1.00 0.00 C ATOM 718 O LEU A 46 -6.548 -9.494 2.352 1.00 0.00 O ATOM 719 CB LEU A 46 -7.157 -6.181 1.657 1.00 0.00 C ATOM 720 CG LEU A 46 -8.094 -4.979 1.786 1.00 0.00 C ATOM 721 CD1 LEU A 46 -7.295 -3.692 1.921 1.00 0.00 C ATOM 722 CD2 LEU A 46 -9.033 -4.904 0.591 1.00 0.00 C ATOM 0 H LEU A 46 -7.858 -7.942 3.781 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.571 -7.628 0.933 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.412 -6.122 2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.622 -6.099 0.711 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.695 -5.105 2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -7.978 -2.847 2.012 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.665 -3.746 2.809 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.668 -3.559 1.039 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.692 -4.043 0.700 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.450 -4.801 -0.324 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.630 -5.814 0.540 1.00 0.00 H new ATOM 734 N ARG A 47 -6.146 -8.618 0.319 1.00 0.00 N ATOM 735 CA ARG A 47 -5.126 -9.601 -0.025 1.00 0.00 C ATOM 736 C ARG A 47 -3.728 -9.006 0.112 1.00 0.00 C ATOM 737 O ARG A 47 -3.480 -7.878 -0.312 1.00 0.00 O ATOM 738 CB ARG A 47 -5.338 -10.110 -1.452 1.00 0.00 C ATOM 739 CG ARG A 47 -6.642 -10.869 -1.641 1.00 0.00 C ATOM 740 CD ARG A 47 -7.013 -10.980 -3.111 1.00 0.00 C ATOM 741 NE ARG A 47 -8.308 -11.629 -3.301 1.00 0.00 N ATOM 742 CZ ARG A 47 -9.046 -11.491 -4.397 1.00 0.00 C ATOM 743 NH1 ARG A 47 -8.618 -10.732 -5.396 1.00 0.00 N ATOM 744 NH2 ARG A 47 -10.214 -12.113 -4.495 1.00 0.00 N ATOM 0 H ARG A 47 -6.323 -7.924 -0.407 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.215 -10.437 0.669 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.318 -9.263 -2.138 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.506 -10.760 -1.724 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.549 -11.867 -1.212 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.441 -10.362 -1.100 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -7.038 -9.985 -3.555 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.244 -11.545 -3.637 1.00 0.00 H new ATOM 0 HE ARG A 47 -8.665 -12.221 -2.551 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.721 -10.253 -5.324 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -9.186 -10.627 -6.237 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -10.546 -12.698 -3.728 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -10.780 -12.006 -5.337 1.00 0.00 H new ATOM 758 N GLU A 48 -2.819 -9.773 0.707 1.00 0.00 N ATOM 759 CA GLU A 48 -1.447 -9.320 0.900 1.00 0.00 C ATOM 760 C GLU A 48 -0.939 -8.580 -0.334 1.00 0.00 C ATOM 761 O GLU A 48 -0.313 -7.526 -0.225 1.00 0.00 O ATOM 762 CB GLU A 48 -0.533 -10.507 1.208 1.00 0.00 C ATOM 763 CG GLU A 48 -0.749 -11.099 2.591 1.00 0.00 C ATOM 764 CD GLU A 48 -1.822 -12.172 2.605 1.00 0.00 C ATOM 765 OE1 GLU A 48 -1.618 -13.223 1.963 1.00 0.00 O ATOM 766 OE2 GLU A 48 -2.864 -11.959 3.259 1.00 0.00 O ATOM 0 H GLU A 48 -3.008 -10.710 1.063 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.435 -8.632 1.745 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.695 -11.283 0.460 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.505 -10.188 1.116 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.188 -11.523 2.951 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.026 -10.304 3.283 1.00 0.00 H new ATOM 773 N GLU A 49 -1.214 -9.141 -1.508 1.00 0.00 N ATOM 774 CA GLU A 49 -0.783 -8.535 -2.763 1.00 0.00 C ATOM 775 C GLU A 49 -1.296 -7.103 -2.879 1.00 0.00 C ATOM 776 O GLU A 49 -0.563 -6.200 -3.282 1.00 0.00 O ATOM 777 CB GLU A 49 -1.278 -9.364 -3.950 1.00 0.00 C ATOM 778 CG GLU A 49 -2.786 -9.543 -3.981 1.00 0.00 C ATOM 779 CD GLU A 49 -3.270 -10.193 -5.263 1.00 0.00 C ATOM 780 OE1 GLU A 49 -3.337 -9.494 -6.295 1.00 0.00 O ATOM 781 OE2 GLU A 49 -3.582 -11.402 -5.233 1.00 0.00 O ATOM 0 H GLU A 49 -1.732 -10.013 -1.616 1.00 0.00 H new ATOM 0 HA GLU A 49 0.307 -8.514 -2.773 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -0.958 -8.885 -4.875 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -0.805 -10.345 -3.919 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.093 -10.152 -3.131 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.266 -8.571 -3.867 1.00 0.00 H new ATOM 788 N LYS A 50 -2.560 -6.902 -2.523 1.00 0.00 N ATOM 789 CA LYS A 50 -3.173 -5.581 -2.586 1.00 0.00 C ATOM 790 C LYS A 50 -2.469 -4.609 -1.645 1.00 0.00 C ATOM 791 O LYS A 50 -2.141 -3.486 -2.027 1.00 0.00 O ATOM 792 CB LYS A 50 -4.658 -5.667 -2.230 1.00 0.00 C ATOM 793 CG LYS A 50 -5.533 -6.140 -3.378 1.00 0.00 C ATOM 794 CD LYS A 50 -6.038 -4.974 -4.211 1.00 0.00 C ATOM 795 CE LYS A 50 -5.075 -4.636 -5.339 1.00 0.00 C ATOM 796 NZ LYS A 50 -5.670 -3.672 -6.306 1.00 0.00 N ATOM 0 H LYS A 50 -3.181 -7.639 -2.187 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.072 -5.210 -3.606 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.782 -6.346 -1.386 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.002 -4.686 -1.903 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.966 -6.822 -4.011 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.380 -6.701 -2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.015 -5.219 -4.627 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.173 -4.101 -3.573 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.161 -4.214 -4.922 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.794 -5.550 -5.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -4.983 -3.467 -7.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -6.529 -4.084 -6.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -5.914 -2.790 -5.811 1.00 0.00 H new ATOM 810 N VAL A 51 -2.238 -5.049 -0.412 1.00 0.00 N ATOM 811 CA VAL A 51 -1.570 -4.219 0.584 1.00 0.00 C ATOM 812 C VAL A 51 -0.308 -3.583 0.012 1.00 0.00 C ATOM 813 O VAL A 51 -0.073 -2.387 0.183 1.00 0.00 O ATOM 814 CB VAL A 51 -1.198 -5.035 1.836 1.00 0.00 C ATOM 815 CG1 VAL A 51 -0.493 -4.155 2.857 1.00 0.00 C ATOM 816 CG2 VAL A 51 -2.437 -5.679 2.440 1.00 0.00 C ATOM 0 H VAL A 51 -2.504 -5.976 -0.079 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.273 -3.435 0.866 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.512 -5.829 1.540 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.238 -4.749 3.735 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.417 -3.746 2.418 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.153 -3.338 3.151 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.155 -6.252 3.324 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.149 -4.904 2.722 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -2.895 -6.344 1.708 1.00 0.00 H new ATOM 826 N GLU A 52 0.499 -4.390 -0.668 1.00 0.00 N ATOM 827 CA GLU A 52 1.738 -3.905 -1.266 1.00 0.00 C ATOM 828 C GLU A 52 1.454 -2.822 -2.302 1.00 0.00 C ATOM 829 O GLU A 52 2.097 -1.772 -2.312 1.00 0.00 O ATOM 830 CB GLU A 52 2.504 -5.060 -1.915 1.00 0.00 C ATOM 831 CG GLU A 52 3.684 -4.609 -2.759 1.00 0.00 C ATOM 832 CD GLU A 52 4.800 -5.635 -2.797 1.00 0.00 C ATOM 833 OE1 GLU A 52 5.129 -6.195 -1.731 1.00 0.00 O ATOM 834 OE2 GLU A 52 5.344 -5.878 -3.895 1.00 0.00 O ATOM 0 H GLU A 52 0.318 -5.382 -0.819 1.00 0.00 H new ATOM 0 HA GLU A 52 2.350 -3.474 -0.473 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.862 -5.732 -1.135 1.00 0.00 H new ATOM 0 HB3 GLU A 52 1.819 -5.633 -2.540 1.00 0.00 H new ATOM 0 HG2 GLU A 52 3.344 -4.410 -3.775 1.00 0.00 H new ATOM 0 HG3 GLU A 52 4.072 -3.670 -2.363 1.00 0.00 H new ATOM 841 N VAL A 53 0.486 -3.085 -3.175 1.00 0.00 N ATOM 842 CA VAL A 53 0.116 -2.134 -4.216 1.00 0.00 C ATOM 843 C VAL A 53 -0.076 -0.736 -3.640 1.00 0.00 C ATOM 844 O VAL A 53 0.641 0.198 -3.999 1.00 0.00 O ATOM 845 CB VAL A 53 -1.177 -2.564 -4.934 1.00 0.00 C ATOM 846 CG1 VAL A 53 -1.567 -1.541 -5.990 1.00 0.00 C ATOM 847 CG2 VAL A 53 -1.010 -3.943 -5.553 1.00 0.00 C ATOM 0 H VAL A 53 -0.056 -3.949 -3.181 1.00 0.00 H new ATOM 0 HA VAL A 53 0.934 -2.118 -4.936 1.00 0.00 H new ATOM 0 HB VAL A 53 -1.980 -2.616 -4.198 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -2.483 -1.862 -6.487 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.731 -0.573 -5.516 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.767 -1.454 -6.725 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -1.933 -4.230 -6.056 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.195 -3.921 -6.276 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.782 -4.668 -4.771 1.00 0.00 H new ATOM 857 N TRP A 54 -1.048 -0.599 -2.745 1.00 0.00 N ATOM 858 CA TRP A 54 -1.334 0.686 -2.118 1.00 0.00 C ATOM 859 C TRP A 54 -0.055 1.337 -1.601 1.00 0.00 C ATOM 860 O TRP A 54 0.294 2.447 -2.003 1.00 0.00 O ATOM 861 CB TRP A 54 -2.329 0.507 -0.970 1.00 0.00 C ATOM 862 CG TRP A 54 -2.801 1.803 -0.385 1.00 0.00 C ATOM 863 CD1 TRP A 54 -3.869 2.548 -0.798 1.00 0.00 C ATOM 864 CD2 TRP A 54 -2.220 2.508 0.717 1.00 0.00 C ATOM 865 NE1 TRP A 54 -3.987 3.673 -0.018 1.00 0.00 N ATOM 866 CE2 TRP A 54 -2.988 3.672 0.919 1.00 0.00 C ATOM 867 CE3 TRP A 54 -1.127 2.269 1.555 1.00 0.00 C ATOM 868 CZ2 TRP A 54 -2.695 4.592 1.922 1.00 0.00 C ATOM 869 CZ3 TRP A 54 -0.838 3.183 2.550 1.00 0.00 C ATOM 870 CH2 TRP A 54 -1.619 4.332 2.727 1.00 0.00 C ATOM 0 H TRP A 54 -1.651 -1.362 -2.437 1.00 0.00 H new ATOM 0 HA TRP A 54 -1.773 1.339 -2.872 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -3.190 -0.056 -1.330 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -1.864 -0.089 -0.185 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.524 2.291 -1.617 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -4.703 4.392 -0.120 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.519 1.386 1.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -3.295 5.479 2.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.005 3.008 3.203 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.367 5.027 3.515 1.00 0.00 H new ATOM 881 N PHE A 55 0.639 0.639 -0.709 1.00 0.00 N ATOM 882 CA PHE A 55 1.880 1.150 -0.137 1.00 0.00 C ATOM 883 C PHE A 55 2.776 1.740 -1.221 1.00 0.00 C ATOM 884 O PHE A 55 3.312 2.838 -1.071 1.00 0.00 O ATOM 885 CB PHE A 55 2.622 0.036 0.604 1.00 0.00 C ATOM 886 CG PHE A 55 2.186 -0.129 2.032 1.00 0.00 C ATOM 887 CD1 PHE A 55 0.873 -0.448 2.337 1.00 0.00 C ATOM 888 CD2 PHE A 55 3.089 0.037 3.069 1.00 0.00 C ATOM 889 CE1 PHE A 55 0.468 -0.600 3.650 1.00 0.00 C ATOM 890 CE2 PHE A 55 2.691 -0.115 4.384 1.00 0.00 C ATOM 891 CZ PHE A 55 1.379 -0.432 4.675 1.00 0.00 C ATOM 0 H PHE A 55 0.364 -0.281 -0.366 1.00 0.00 H new ATOM 0 HA PHE A 55 1.627 1.940 0.570 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.470 -0.905 0.075 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.691 0.245 0.581 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.157 -0.580 1.539 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.116 0.288 2.848 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.559 -0.850 3.874 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.406 0.014 5.183 1.00 0.00 H new ATOM 0 HZ PHE A 55 1.066 -0.548 5.702 1.00 0.00 H new ATOM 901 N LYS A 56 2.935 1.002 -2.315 1.00 0.00 N ATOM 902 CA LYS A 56 3.766 1.450 -3.426 1.00 0.00 C ATOM 903 C LYS A 56 3.178 2.699 -4.076 1.00 0.00 C ATOM 904 O LYS A 56 3.898 3.650 -4.377 1.00 0.00 O ATOM 905 CB LYS A 56 3.903 0.337 -4.468 1.00 0.00 C ATOM 906 CG LYS A 56 4.794 -0.808 -4.021 1.00 0.00 C ATOM 907 CD LYS A 56 4.364 -2.126 -4.644 1.00 0.00 C ATOM 908 CE LYS A 56 4.781 -2.214 -6.104 1.00 0.00 C ATOM 909 NZ LYS A 56 6.262 -2.183 -6.260 1.00 0.00 N ATOM 0 H LYS A 56 2.499 0.091 -2.456 1.00 0.00 H new ATOM 0 HA LYS A 56 4.753 1.696 -3.033 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.913 -0.054 -4.702 1.00 0.00 H new ATOM 0 HB3 LYS A 56 4.304 0.760 -5.389 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.827 -0.595 -4.296 1.00 0.00 H new ATOM 0 HG3 LYS A 56 4.764 -0.891 -2.935 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.805 -2.953 -4.088 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.282 -2.230 -4.567 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.389 -3.133 -6.539 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.340 -1.386 -6.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 6.523 -2.591 -7.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 6.596 -1.199 -6.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 6.703 -2.737 -5.498 1.00 0.00 H new ATOM 923 N ASN A 57 1.866 2.690 -4.286 1.00 0.00 N ATOM 924 CA ASN A 57 1.182 3.823 -4.899 1.00 0.00 C ATOM 925 C ASN A 57 1.401 5.095 -4.085 1.00 0.00 C ATOM 926 O ASN A 57 1.855 6.111 -4.612 1.00 0.00 O ATOM 927 CB ASN A 57 -0.315 3.535 -5.023 1.00 0.00 C ATOM 928 CG ASN A 57 -0.609 2.413 -6.001 1.00 0.00 C ATOM 929 OD1 ASN A 57 0.198 2.115 -6.881 1.00 0.00 O ATOM 930 ND2 ASN A 57 -1.770 1.786 -5.850 1.00 0.00 N ATOM 0 H ASN A 57 1.255 1.911 -4.041 1.00 0.00 H new ATOM 0 HA ASN A 57 1.600 3.973 -5.894 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.714 3.273 -4.043 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.831 4.439 -5.346 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.023 1.023 -6.478 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.408 2.067 -5.106 1.00 0.00 H new ATOM 937 N ARG A 58 1.075 5.031 -2.798 1.00 0.00 N ATOM 938 CA ARG A 58 1.236 6.177 -1.912 1.00 0.00 C ATOM 939 C ARG A 58 2.649 6.744 -2.006 1.00 0.00 C ATOM 940 O ARG A 58 2.837 7.924 -2.302 1.00 0.00 O ATOM 941 CB ARG A 58 0.930 5.778 -0.467 1.00 0.00 C ATOM 942 CG ARG A 58 -0.539 5.909 -0.097 1.00 0.00 C ATOM 943 CD ARG A 58 -0.875 7.321 0.358 1.00 0.00 C ATOM 944 NE ARG A 58 -2.271 7.446 0.767 1.00 0.00 N ATOM 945 CZ ARG A 58 -3.268 7.668 -0.082 1.00 0.00 C ATOM 946 NH1 ARG A 58 -3.025 7.786 -1.380 1.00 0.00 N ATOM 947 NH2 ARG A 58 -4.513 7.770 0.366 1.00 0.00 N ATOM 0 H ARG A 58 0.698 4.198 -2.346 1.00 0.00 H new ATOM 0 HA ARG A 58 0.533 6.948 -2.226 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.245 4.747 -0.309 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.522 6.399 0.206 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -1.157 5.646 -0.956 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.780 5.203 0.697 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -0.227 7.598 1.190 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -0.670 8.021 -0.452 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.493 7.358 1.759 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.070 7.706 -1.729 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.793 7.956 -2.029 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.705 7.678 1.363 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.278 7.941 -0.287 1.00 0.00 H new