USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=4 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 Single : A 15 THR OG1 : rot 180:sc= -0.0385 USER MOD Single : A 18 GLN : amide:sc= 0.686 K(o=0.69,f=-7.8!) USER MOD Single : A 24 ASN : amide:sc= -0.847 X(o=-0.85,f=-1) USER MOD Single : A 27 GLN : amide:sc= -0.0257 K(o=-0.026,f=-0.63) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.264 K(o=-0.26,f=-3!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -7.05! C(o=-7.1!,f=-9.4!) USER MOD ----------------------------------------------------------------- ATOM 189 N PHE A 14 -11.232 1.890 -1.686 1.00 0.00 N ATOM 190 CA PHE A 14 -11.141 1.197 -0.407 1.00 0.00 C ATOM 191 C PHE A 14 -12.024 1.870 0.640 1.00 0.00 C ATOM 192 O PHE A 14 -12.313 3.064 0.552 1.00 0.00 O ATOM 193 CB PHE A 14 -9.690 1.165 0.078 1.00 0.00 C ATOM 194 CG PHE A 14 -8.769 0.411 -0.838 1.00 0.00 C ATOM 195 CD1 PHE A 14 -8.379 0.955 -2.051 1.00 0.00 C ATOM 196 CD2 PHE A 14 -8.292 -0.841 -0.485 1.00 0.00 C ATOM 197 CE1 PHE A 14 -7.532 0.262 -2.896 1.00 0.00 C ATOM 198 CE2 PHE A 14 -7.444 -1.538 -1.326 1.00 0.00 C ATOM 199 CZ PHE A 14 -7.063 -0.985 -2.532 1.00 0.00 C ATOM 0 HA PHE A 14 -11.492 0.175 -0.550 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.328 2.188 0.183 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.656 0.711 1.068 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.740 1.931 -2.340 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.586 -1.278 0.458 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -7.237 0.696 -3.840 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.080 -2.514 -1.040 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.399 -1.527 -3.190 1.00 0.00 H new ATOM 209 N THR A 15 -12.451 1.095 1.633 1.00 0.00 N ATOM 210 CA THR A 15 -13.302 1.613 2.696 1.00 0.00 C ATOM 211 C THR A 15 -12.495 2.437 3.693 1.00 0.00 C ATOM 212 O THR A 15 -11.265 2.399 3.693 1.00 0.00 O ATOM 213 CB THR A 15 -14.017 0.475 3.448 1.00 0.00 C ATOM 214 OG1 THR A 15 -13.062 -0.492 3.897 1.00 0.00 O ATOM 215 CG2 THR A 15 -15.048 -0.199 2.555 1.00 0.00 C ATOM 0 H THR A 15 -12.221 0.105 1.722 1.00 0.00 H new ATOM 0 HA THR A 15 -14.048 2.250 2.222 1.00 0.00 H new ATOM 0 HB THR A 15 -14.530 0.904 4.309 1.00 0.00 H new ATOM 0 HG1 THR A 15 -13.525 -1.211 4.375 1.00 0.00 H new ATOM 0 HG21 THR A 15 -15.540 -0.999 3.107 1.00 0.00 H new ATOM 0 HG22 THR A 15 -15.791 0.534 2.239 1.00 0.00 H new ATOM 0 HG23 THR A 15 -14.553 -0.615 1.678 1.00 0.00 H new ATOM 223 N ASP A 16 -13.196 3.182 4.541 1.00 0.00 N ATOM 224 CA ASP A 16 -12.544 4.015 5.546 1.00 0.00 C ATOM 225 C ASP A 16 -11.556 3.197 6.372 1.00 0.00 C ATOM 226 O ASP A 16 -10.397 3.580 6.527 1.00 0.00 O ATOM 227 CB ASP A 16 -13.587 4.655 6.463 1.00 0.00 C ATOM 228 CG ASP A 16 -14.818 3.787 6.635 1.00 0.00 C ATOM 229 OD1 ASP A 16 -14.704 2.556 6.458 1.00 0.00 O ATOM 230 OD2 ASP A 16 -15.895 4.338 6.946 1.00 0.00 O ATOM 0 H ASP A 16 -14.215 3.226 4.553 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.994 4.802 5.029 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -13.141 4.845 7.439 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -13.882 5.621 6.054 1.00 0.00 H new ATOM 235 N GLU A 17 -12.024 2.070 6.900 1.00 0.00 N ATOM 236 CA GLU A 17 -11.181 1.200 7.712 1.00 0.00 C ATOM 237 C GLU A 17 -9.929 0.785 6.944 1.00 0.00 C ATOM 238 O GLU A 17 -8.808 0.990 7.408 1.00 0.00 O ATOM 239 CB GLU A 17 -11.961 -0.042 8.147 1.00 0.00 C ATOM 240 CG GLU A 17 -11.340 -0.768 9.328 1.00 0.00 C ATOM 241 CD GLU A 17 -12.363 -1.533 10.146 1.00 0.00 C ATOM 242 OE1 GLU A 17 -12.850 -2.576 9.660 1.00 0.00 O ATOM 243 OE2 GLU A 17 -12.676 -1.090 11.270 1.00 0.00 O ATOM 0 H GLU A 17 -12.981 1.738 6.780 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.875 1.757 8.598 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.979 0.251 8.405 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.031 -0.730 7.305 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.579 -1.460 8.966 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.835 -0.046 9.969 1.00 0.00 H new ATOM 250 N GLN A 18 -10.130 0.200 5.768 1.00 0.00 N ATOM 251 CA GLN A 18 -9.018 -0.246 4.937 1.00 0.00 C ATOM 252 C GLN A 18 -7.958 0.844 4.817 1.00 0.00 C ATOM 253 O GLN A 18 -6.763 0.581 4.963 1.00 0.00 O ATOM 254 CB GLN A 18 -9.519 -0.641 3.547 1.00 0.00 C ATOM 255 CG GLN A 18 -10.282 -1.956 3.526 1.00 0.00 C ATOM 256 CD GLN A 18 -10.930 -2.234 2.185 1.00 0.00 C ATOM 257 OE1 GLN A 18 -11.017 -1.353 1.329 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.391 -3.465 1.993 1.00 0.00 N ATOM 0 H GLN A 18 -11.052 0.024 5.369 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.567 -1.116 5.414 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.164 0.150 3.164 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.668 -0.714 2.870 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.601 -2.771 3.772 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -11.050 -1.938 4.299 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.298 -4.165 2.729 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.838 -3.710 1.109 1.00 0.00 H new ATOM 267 N LEU A 19 -8.401 2.067 4.549 1.00 0.00 N ATOM 268 CA LEU A 19 -7.490 3.198 4.409 1.00 0.00 C ATOM 269 C LEU A 19 -6.828 3.532 5.742 1.00 0.00 C ATOM 270 O LEU A 19 -5.629 3.799 5.800 1.00 0.00 O ATOM 271 CB LEU A 19 -8.241 4.420 3.878 1.00 0.00 C ATOM 272 CG LEU A 19 -8.705 4.343 2.423 1.00 0.00 C ATOM 273 CD1 LEU A 19 -9.624 5.509 2.094 1.00 0.00 C ATOM 274 CD2 LEU A 19 -7.509 4.322 1.482 1.00 0.00 C ATOM 0 H LEU A 19 -9.386 2.301 4.424 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.712 2.921 3.698 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.114 4.587 4.508 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.597 5.293 3.987 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.264 3.417 2.288 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.944 5.438 1.055 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.497 5.479 2.746 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -9.090 6.447 2.246 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.858 4.267 0.451 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.923 5.231 1.619 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.888 3.453 1.702 1.00 0.00 H new ATOM 286 N GLU A 20 -7.619 3.513 6.811 1.00 0.00 N ATOM 287 CA GLU A 20 -7.108 3.813 8.143 1.00 0.00 C ATOM 288 C GLU A 20 -5.914 2.926 8.481 1.00 0.00 C ATOM 289 O GLU A 20 -4.827 3.417 8.782 1.00 0.00 O ATOM 290 CB GLU A 20 -8.209 3.627 9.189 1.00 0.00 C ATOM 291 CG GLU A 20 -7.777 3.990 10.600 1.00 0.00 C ATOM 292 CD GLU A 20 -8.938 4.031 11.574 1.00 0.00 C ATOM 293 OE1 GLU A 20 -9.809 4.913 11.423 1.00 0.00 O ATOM 294 OE2 GLU A 20 -8.975 3.180 12.487 1.00 0.00 O ATOM 0 H GLU A 20 -8.615 3.293 6.780 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.779 4.852 8.153 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.068 4.239 8.913 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.540 2.588 9.175 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.041 3.265 10.948 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.285 4.962 10.586 1.00 0.00 H new ATOM 301 N ALA A 21 -6.126 1.614 8.429 1.00 0.00 N ATOM 302 CA ALA A 21 -5.068 0.657 8.728 1.00 0.00 C ATOM 303 C ALA A 21 -3.878 0.846 7.794 1.00 0.00 C ATOM 304 O ALA A 21 -2.767 1.141 8.238 1.00 0.00 O ATOM 305 CB ALA A 21 -5.599 -0.765 8.629 1.00 0.00 C ATOM 0 H ALA A 21 -7.021 1.191 8.183 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.728 0.835 9.748 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.798 -1.469 8.855 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.412 -0.900 9.342 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.967 -0.946 7.619 1.00 0.00 H new ATOM 311 N LEU A 22 -4.115 0.671 6.499 1.00 0.00 N ATOM 312 CA LEU A 22 -3.062 0.821 5.501 1.00 0.00 C ATOM 313 C LEU A 22 -2.236 2.076 5.765 1.00 0.00 C ATOM 314 O LEU A 22 -1.007 2.046 5.702 1.00 0.00 O ATOM 315 CB LEU A 22 -3.666 0.882 4.097 1.00 0.00 C ATOM 316 CG LEU A 22 -4.374 -0.385 3.616 1.00 0.00 C ATOM 317 CD1 LEU A 22 -5.318 -0.066 2.467 1.00 0.00 C ATOM 318 CD2 LEU A 22 -3.358 -1.438 3.198 1.00 0.00 C ATOM 0 H LEU A 22 -5.027 0.425 6.115 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.405 -0.046 5.570 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.378 1.707 4.065 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.871 1.120 3.391 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.963 -0.785 4.442 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.813 -0.980 2.138 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.067 0.652 2.800 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.752 0.359 1.638 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.880 -2.333 2.859 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.742 -1.048 2.388 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.723 -1.689 4.048 1.00 0.00 H new ATOM 330 N GLU A 23 -2.919 3.177 6.064 1.00 0.00 N ATOM 331 CA GLU A 23 -2.247 4.441 6.339 1.00 0.00 C ATOM 332 C GLU A 23 -1.542 4.399 7.692 1.00 0.00 C ATOM 333 O GLU A 23 -0.448 4.940 7.850 1.00 0.00 O ATOM 334 CB GLU A 23 -3.252 5.595 6.312 1.00 0.00 C ATOM 335 CG GLU A 23 -3.507 6.147 4.920 1.00 0.00 C ATOM 336 CD GLU A 23 -4.517 7.279 4.917 1.00 0.00 C ATOM 337 OE1 GLU A 23 -4.195 8.361 5.451 1.00 0.00 O ATOM 338 OE2 GLU A 23 -5.627 7.083 4.381 1.00 0.00 O ATOM 0 H GLU A 23 -3.937 3.219 6.122 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.499 4.601 5.563 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.196 5.254 6.737 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.887 6.399 6.951 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.568 6.502 4.496 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.864 5.344 4.275 1.00 0.00 H new ATOM 345 N ASN A 24 -2.177 3.752 8.664 1.00 0.00 N ATOM 346 CA ASN A 24 -1.611 3.640 10.003 1.00 0.00 C ATOM 347 C ASN A 24 -0.351 2.780 9.992 1.00 0.00 C ATOM 348 O ASN A 24 0.524 2.929 10.846 1.00 0.00 O ATOM 349 CB ASN A 24 -2.640 3.043 10.966 1.00 0.00 C ATOM 350 CG ASN A 24 -3.512 4.103 11.611 1.00 0.00 C ATOM 351 OD1 ASN A 24 -3.035 5.180 11.970 1.00 0.00 O ATOM 352 ND2 ASN A 24 -4.797 3.802 11.761 1.00 0.00 N ATOM 0 H ASN A 24 -3.083 3.298 8.549 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.343 4.641 10.341 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.271 2.336 10.427 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.123 2.480 11.743 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.432 4.476 12.189 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.149 2.897 11.449 1.00 0.00 H new ATOM 359 N LEU A 25 -0.265 1.880 9.018 1.00 0.00 N ATOM 360 CA LEU A 25 0.889 0.996 8.893 1.00 0.00 C ATOM 361 C LEU A 25 1.960 1.621 8.006 1.00 0.00 C ATOM 362 O LEU A 25 3.137 1.654 8.365 1.00 0.00 O ATOM 363 CB LEU A 25 0.460 -0.356 8.321 1.00 0.00 C ATOM 364 CG LEU A 25 1.566 -1.401 8.168 1.00 0.00 C ATOM 365 CD1 LEU A 25 2.217 -1.690 9.511 1.00 0.00 C ATOM 366 CD2 LEU A 25 1.011 -2.679 7.556 1.00 0.00 C ATOM 0 H LEU A 25 -0.980 1.743 8.304 1.00 0.00 H new ATOM 0 HA LEU A 25 1.310 0.845 9.887 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.317 -0.770 8.964 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.009 -0.188 7.343 1.00 0.00 H new ATOM 0 HG LEU A 25 2.327 -1.001 7.498 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.001 -2.436 9.382 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.650 -0.773 9.910 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.467 -2.069 10.205 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.812 -3.411 7.454 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.230 -3.082 8.201 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.593 -2.460 6.573 1.00 0.00 H new ATOM 378 N PHE A 26 1.544 2.117 6.845 1.00 0.00 N ATOM 379 CA PHE A 26 2.468 2.742 5.906 1.00 0.00 C ATOM 380 C PHE A 26 3.108 3.985 6.518 1.00 0.00 C ATOM 381 O PHE A 26 4.186 4.408 6.103 1.00 0.00 O ATOM 382 CB PHE A 26 1.740 3.114 4.612 1.00 0.00 C ATOM 383 CG PHE A 26 2.538 4.014 3.713 1.00 0.00 C ATOM 384 CD1 PHE A 26 3.748 3.592 3.185 1.00 0.00 C ATOM 385 CD2 PHE A 26 2.078 5.282 3.395 1.00 0.00 C ATOM 386 CE1 PHE A 26 4.484 4.419 2.357 1.00 0.00 C ATOM 387 CE2 PHE A 26 2.810 6.113 2.568 1.00 0.00 C ATOM 388 CZ PHE A 26 4.014 5.680 2.048 1.00 0.00 C ATOM 0 H PHE A 26 0.573 2.098 6.532 1.00 0.00 H new ATOM 0 HA PHE A 26 3.256 2.024 5.678 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.490 2.202 4.070 1.00 0.00 H new ATOM 0 HB3 PHE A 26 0.799 3.605 4.862 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.120 2.606 3.423 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.137 5.625 3.798 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.426 4.079 1.952 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.441 7.099 2.329 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.587 6.327 1.400 1.00 0.00 H new ATOM 398 N GLN A 27 2.434 4.564 7.506 1.00 0.00 N ATOM 399 CA GLN A 27 2.936 5.759 8.175 1.00 0.00 C ATOM 400 C GLN A 27 4.065 5.409 9.139 1.00 0.00 C ATOM 401 O GLN A 27 5.106 6.065 9.153 1.00 0.00 O ATOM 402 CB GLN A 27 1.805 6.460 8.928 1.00 0.00 C ATOM 403 CG GLN A 27 0.897 7.286 8.031 1.00 0.00 C ATOM 404 CD GLN A 27 1.512 8.616 7.643 1.00 0.00 C ATOM 405 OE1 GLN A 27 2.121 9.296 8.469 1.00 0.00 O ATOM 406 NE2 GLN A 27 1.358 8.994 6.379 1.00 0.00 N ATOM 0 H GLN A 27 1.540 4.226 7.861 1.00 0.00 H new ATOM 0 HA GLN A 27 3.329 6.433 7.414 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.206 5.711 9.446 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.235 7.108 9.691 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.670 6.718 7.129 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.049 7.463 8.543 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.846 8.399 5.728 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.752 9.879 6.060 1.00 0.00 H new ATOM 415 N GLU A 28 3.850 4.373 9.944 1.00 0.00 N ATOM 416 CA GLU A 28 4.850 3.939 10.912 1.00 0.00 C ATOM 417 C GLU A 28 6.018 3.248 10.215 1.00 0.00 C ATOM 418 O GLU A 28 7.157 3.306 10.680 1.00 0.00 O ATOM 419 CB GLU A 28 4.221 2.993 11.938 1.00 0.00 C ATOM 420 CG GLU A 28 3.511 1.803 11.313 1.00 0.00 C ATOM 421 CD GLU A 28 3.018 0.809 12.347 1.00 0.00 C ATOM 422 OE1 GLU A 28 3.798 -0.090 12.726 1.00 0.00 O ATOM 423 OE2 GLU A 28 1.853 0.931 12.778 1.00 0.00 O ATOM 0 H GLU A 28 2.993 3.819 9.945 1.00 0.00 H new ATOM 0 HA GLU A 28 5.228 4.822 11.427 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.999 2.630 12.610 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.510 3.551 12.547 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.666 2.158 10.723 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.190 1.299 10.625 1.00 0.00 H new ATOM 430 N THR A 29 5.728 2.593 9.095 1.00 0.00 N ATOM 431 CA THR A 29 6.752 1.889 8.334 1.00 0.00 C ATOM 432 C THR A 29 6.500 2.004 6.835 1.00 0.00 C ATOM 433 O THR A 29 5.355 1.973 6.384 1.00 0.00 O ATOM 434 CB THR A 29 6.814 0.399 8.720 1.00 0.00 C ATOM 435 OG1 THR A 29 7.919 -0.232 8.063 1.00 0.00 O ATOM 436 CG2 THR A 29 5.522 -0.311 8.346 1.00 0.00 C ATOM 0 H THR A 29 4.791 2.536 8.695 1.00 0.00 H new ATOM 0 HA THR A 29 7.705 2.359 8.576 1.00 0.00 H new ATOM 0 HB THR A 29 6.948 0.331 9.800 1.00 0.00 H new ATOM 0 HG1 THR A 29 7.952 -1.178 8.315 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.589 -1.362 8.628 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.687 0.153 8.871 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.363 -0.234 7.271 1.00 0.00 H new ATOM 444 N LYS A 30 7.576 2.136 6.067 1.00 0.00 N ATOM 445 CA LYS A 30 7.472 2.254 4.618 1.00 0.00 C ATOM 446 C LYS A 30 7.144 0.906 3.985 1.00 0.00 C ATOM 447 O LYS A 30 6.271 0.811 3.121 1.00 0.00 O ATOM 448 CB LYS A 30 8.778 2.799 4.035 1.00 0.00 C ATOM 449 CG LYS A 30 8.963 4.291 4.248 1.00 0.00 C ATOM 450 CD LYS A 30 8.140 5.102 3.260 1.00 0.00 C ATOM 451 CE LYS A 30 7.860 6.502 3.785 1.00 0.00 C ATOM 452 NZ LYS A 30 6.664 6.533 4.671 1.00 0.00 N ATOM 0 H LYS A 30 8.531 2.164 6.425 1.00 0.00 H new ATOM 0 HA LYS A 30 6.663 2.948 4.392 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.617 2.269 4.487 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.805 2.587 2.966 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.673 4.553 5.266 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.017 4.547 4.141 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.671 5.168 2.310 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.198 4.591 3.064 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.729 6.864 4.335 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.708 7.181 2.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.507 7.504 5.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.830 6.212 4.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.819 5.905 5.485 1.00 0.00 H new ATOM 466 N TYR A 31 7.847 -0.134 4.420 1.00 0.00 N ATOM 467 CA TYR A 31 7.631 -1.477 3.894 1.00 0.00 C ATOM 468 C TYR A 31 7.407 -2.475 5.026 1.00 0.00 C ATOM 469 O TYR A 31 8.342 -2.917 5.693 1.00 0.00 O ATOM 470 CB TYR A 31 8.825 -1.913 3.044 1.00 0.00 C ATOM 471 CG TYR A 31 8.910 -1.204 1.711 1.00 0.00 C ATOM 472 CD1 TYR A 31 9.229 0.147 1.639 1.00 0.00 C ATOM 473 CD2 TYR A 31 8.672 -1.885 0.523 1.00 0.00 C ATOM 474 CE1 TYR A 31 9.307 0.799 0.424 1.00 0.00 C ATOM 475 CE2 TYR A 31 8.749 -1.241 -0.697 1.00 0.00 C ATOM 476 CZ TYR A 31 9.067 0.101 -0.741 1.00 0.00 C ATOM 477 OH TYR A 31 9.145 0.746 -1.954 1.00 0.00 O ATOM 0 H TYR A 31 8.571 -0.073 5.136 1.00 0.00 H new ATOM 0 HA TYR A 31 6.738 -1.456 3.270 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.743 -1.731 3.602 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.764 -2.988 2.871 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.419 0.696 2.549 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.423 -2.935 0.554 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.555 1.850 0.386 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.561 -1.785 -1.611 1.00 0.00 H new ATOM 0 HH TYR A 31 8.949 0.112 -2.675 1.00 0.00 H new ATOM 487 N PRO A 32 6.135 -2.840 5.249 1.00 0.00 N ATOM 488 CA PRO A 32 5.757 -3.791 6.298 1.00 0.00 C ATOM 489 C PRO A 32 6.213 -5.212 5.985 1.00 0.00 C ATOM 490 O PRO A 32 6.081 -5.681 4.855 1.00 0.00 O ATOM 491 CB PRO A 32 4.228 -3.711 6.314 1.00 0.00 C ATOM 492 CG PRO A 32 3.858 -3.260 4.944 1.00 0.00 C ATOM 493 CD PRO A 32 4.969 -2.353 4.492 1.00 0.00 C ATOM 0 HA PRO A 32 6.221 -3.549 7.254 1.00 0.00 H new ATOM 0 HB2 PRO A 32 3.783 -4.679 6.546 1.00 0.00 H new ATOM 0 HB3 PRO A 32 3.876 -3.009 7.070 1.00 0.00 H new ATOM 0 HG2 PRO A 32 3.749 -4.109 4.270 1.00 0.00 H new ATOM 0 HG3 PRO A 32 2.903 -2.734 4.951 1.00 0.00 H new ATOM 0 HD2 PRO A 32 5.131 -2.421 3.416 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.752 -1.309 4.716 1.00 0.00 H new ATOM 501 N ASP A 33 6.750 -5.891 6.992 1.00 0.00 N ATOM 502 CA ASP A 33 7.225 -7.260 6.825 1.00 0.00 C ATOM 503 C ASP A 33 6.136 -8.143 6.223 1.00 0.00 C ATOM 504 O ASP A 33 5.004 -7.701 6.022 1.00 0.00 O ATOM 505 CB ASP A 33 7.679 -7.833 8.168 1.00 0.00 C ATOM 506 CG ASP A 33 8.588 -9.035 8.007 1.00 0.00 C ATOM 507 OD1 ASP A 33 9.649 -8.895 7.363 1.00 0.00 O ATOM 508 OD2 ASP A 33 8.238 -10.118 8.523 1.00 0.00 O ATOM 0 H ASP A 33 6.868 -5.516 7.933 1.00 0.00 H new ATOM 0 HA ASP A 33 8.074 -7.243 6.141 1.00 0.00 H new ATOM 0 HB2 ASP A 33 8.201 -7.060 8.732 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.804 -8.118 8.752 1.00 0.00 H new ATOM 513 N VAL A 34 6.485 -9.393 5.937 1.00 0.00 N ATOM 514 CA VAL A 34 5.538 -10.338 5.358 1.00 0.00 C ATOM 515 C VAL A 34 4.505 -10.781 6.388 1.00 0.00 C ATOM 516 O VAL A 34 3.324 -10.927 6.075 1.00 0.00 O ATOM 517 CB VAL A 34 6.256 -11.581 4.800 1.00 0.00 C ATOM 518 CG1 VAL A 34 6.807 -12.433 5.933 1.00 0.00 C ATOM 519 CG2 VAL A 34 5.313 -12.391 3.923 1.00 0.00 C ATOM 0 H VAL A 34 7.417 -9.775 6.097 1.00 0.00 H new ATOM 0 HA VAL A 34 5.034 -9.821 4.541 1.00 0.00 H new ATOM 0 HB VAL A 34 7.094 -11.251 4.186 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.311 -13.307 5.519 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.517 -11.847 6.517 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.989 -12.757 6.576 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.836 -13.266 3.537 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.454 -12.713 4.512 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.972 -11.776 3.091 1.00 0.00 H new ATOM 529 N GLY A 35 4.958 -10.993 7.620 1.00 0.00 N ATOM 530 CA GLY A 35 4.060 -11.416 8.679 1.00 0.00 C ATOM 531 C GLY A 35 3.023 -10.363 9.015 1.00 0.00 C ATOM 532 O GLY A 35 1.862 -10.683 9.274 1.00 0.00 O ATOM 0 H GLY A 35 5.931 -10.879 7.904 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.556 -12.335 8.379 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.640 -11.648 9.572 1.00 0.00 H new ATOM 536 N THR A 36 3.441 -9.101 9.014 1.00 0.00 N ATOM 537 CA THR A 36 2.541 -7.997 9.324 1.00 0.00 C ATOM 538 C THR A 36 1.526 -7.785 8.207 1.00 0.00 C ATOM 539 O THR A 36 0.350 -7.525 8.465 1.00 0.00 O ATOM 540 CB THR A 36 3.318 -6.687 9.552 1.00 0.00 C ATOM 541 OG1 THR A 36 4.216 -6.835 10.657 1.00 0.00 O ATOM 542 CG2 THR A 36 2.364 -5.532 9.819 1.00 0.00 C ATOM 0 H THR A 36 4.398 -8.818 8.802 1.00 0.00 H new ATOM 0 HA THR A 36 2.017 -8.264 10.241 1.00 0.00 H new ATOM 0 HB THR A 36 3.888 -6.467 8.649 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.707 -5.998 10.794 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.935 -4.617 9.977 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.701 -5.402 8.964 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.771 -5.748 10.708 1.00 0.00 H new ATOM 550 N ARG A 37 1.986 -7.899 6.966 1.00 0.00 N ATOM 551 CA ARG A 37 1.117 -7.719 5.809 1.00 0.00 C ATOM 552 C ARG A 37 -0.034 -8.721 5.832 1.00 0.00 C ATOM 553 O ARG A 37 -1.199 -8.344 5.714 1.00 0.00 O ATOM 554 CB ARG A 37 1.916 -7.875 4.514 1.00 0.00 C ATOM 555 CG ARG A 37 2.724 -6.641 4.145 1.00 0.00 C ATOM 556 CD ARG A 37 3.349 -6.777 2.765 1.00 0.00 C ATOM 557 NE ARG A 37 4.614 -7.504 2.806 1.00 0.00 N ATOM 558 CZ ARG A 37 5.186 -8.045 1.736 1.00 0.00 C ATOM 559 NH1 ARG A 37 4.607 -7.941 0.547 1.00 0.00 N ATOM 560 NH2 ARG A 37 6.338 -8.692 1.853 1.00 0.00 N ATOM 0 H ARG A 37 2.956 -8.115 6.735 1.00 0.00 H new ATOM 0 HA ARG A 37 0.701 -6.712 5.852 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.591 -8.725 4.614 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.230 -8.107 3.699 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.080 -5.762 4.169 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.507 -6.482 4.886 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.655 -7.294 2.102 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.514 -5.786 2.343 1.00 0.00 H new ATOM 0 HE ARG A 37 5.085 -7.602 3.706 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.721 -7.445 0.453 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.048 -8.357 -0.273 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.786 -8.775 2.766 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.776 -9.107 1.030 1.00 0.00 H new ATOM 574 N GLU A 38 0.303 -9.998 5.986 1.00 0.00 N ATOM 575 CA GLU A 38 -0.702 -11.053 6.023 1.00 0.00 C ATOM 576 C GLU A 38 -1.822 -10.704 6.999 1.00 0.00 C ATOM 577 O GLU A 38 -2.997 -10.700 6.635 1.00 0.00 O ATOM 578 CB GLU A 38 -0.062 -12.385 6.420 1.00 0.00 C ATOM 579 CG GLU A 38 0.600 -13.112 5.261 1.00 0.00 C ATOM 580 CD GLU A 38 0.764 -14.597 5.522 1.00 0.00 C ATOM 581 OE1 GLU A 38 -0.262 -15.286 5.699 1.00 0.00 O ATOM 582 OE2 GLU A 38 1.920 -15.069 5.548 1.00 0.00 O ATOM 0 H GLU A 38 1.263 -10.326 6.087 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.129 -11.147 5.025 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.681 -12.204 7.196 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.826 -13.030 6.854 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.005 -12.969 4.359 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.578 -12.670 5.071 1.00 0.00 H new ATOM 589 N GLN A 39 -1.447 -10.412 8.240 1.00 0.00 N ATOM 590 CA GLN A 39 -2.419 -10.062 9.269 1.00 0.00 C ATOM 591 C GLN A 39 -3.239 -8.845 8.853 1.00 0.00 C ATOM 592 O GLN A 39 -4.467 -8.908 8.773 1.00 0.00 O ATOM 593 CB GLN A 39 -1.711 -9.785 10.597 1.00 0.00 C ATOM 594 CG GLN A 39 -1.499 -11.029 11.444 1.00 0.00 C ATOM 595 CD GLN A 39 -2.759 -11.468 12.163 1.00 0.00 C ATOM 596 OE1 GLN A 39 -3.783 -11.738 11.535 1.00 0.00 O ATOM 597 NE2 GLN A 39 -2.691 -11.542 13.487 1.00 0.00 N ATOM 0 H GLN A 39 -0.478 -10.411 8.557 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.096 -10.907 9.395 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.744 -9.324 10.395 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.295 -9.063 11.167 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.147 -11.841 10.808 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.716 -10.836 12.177 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.822 -11.309 13.967 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.508 -11.832 14.024 1.00 0.00 H new ATOM 606 N LEU A 40 -2.554 -7.739 8.588 1.00 0.00 N ATOM 607 CA LEU A 40 -3.218 -6.506 8.180 1.00 0.00 C ATOM 608 C LEU A 40 -4.244 -6.778 7.084 1.00 0.00 C ATOM 609 O LEU A 40 -5.401 -6.372 7.189 1.00 0.00 O ATOM 610 CB LEU A 40 -2.189 -5.487 7.689 1.00 0.00 C ATOM 611 CG LEU A 40 -2.734 -4.107 7.319 1.00 0.00 C ATOM 612 CD1 LEU A 40 -2.892 -3.244 8.562 1.00 0.00 C ATOM 613 CD2 LEU A 40 -1.823 -3.427 6.308 1.00 0.00 C ATOM 0 H LEU A 40 -1.538 -7.670 8.648 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.738 -6.098 9.047 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.434 -5.361 8.465 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.684 -5.902 6.817 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.716 -4.236 6.864 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.281 -2.266 8.279 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.585 -3.724 9.253 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.923 -3.123 9.046 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.227 -2.446 6.056 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.827 -3.311 6.736 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.761 -4.036 5.406 1.00 0.00 H new ATOM 625 N ALA A 41 -3.811 -7.468 6.034 1.00 0.00 N ATOM 626 CA ALA A 41 -4.693 -7.798 4.921 1.00 0.00 C ATOM 627 C ALA A 41 -6.019 -8.362 5.419 1.00 0.00 C ATOM 628 O ALA A 41 -7.074 -7.756 5.225 1.00 0.00 O ATOM 629 CB ALA A 41 -4.014 -8.789 3.986 1.00 0.00 C ATOM 0 H ALA A 41 -2.855 -7.809 5.931 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.902 -6.880 4.371 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.684 -9.027 3.159 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.096 -8.350 3.595 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.775 -9.701 4.533 1.00 0.00 H new ATOM 635 N ARG A 42 -5.959 -9.523 6.062 1.00 0.00 N ATOM 636 CA ARG A 42 -7.157 -10.169 6.586 1.00 0.00 C ATOM 637 C ARG A 42 -7.965 -9.201 7.445 1.00 0.00 C ATOM 638 O ARG A 42 -9.196 -9.238 7.452 1.00 0.00 O ATOM 639 CB ARG A 42 -6.779 -11.403 7.408 1.00 0.00 C ATOM 640 CG ARG A 42 -6.236 -12.549 6.571 1.00 0.00 C ATOM 641 CD ARG A 42 -6.154 -13.837 7.376 1.00 0.00 C ATOM 642 NE ARG A 42 -5.122 -14.736 6.867 1.00 0.00 N ATOM 643 CZ ARG A 42 -4.964 -15.986 7.286 1.00 0.00 C ATOM 644 NH1 ARG A 42 -5.768 -16.483 8.216 1.00 0.00 N ATOM 645 NH2 ARG A 42 -4.002 -16.743 6.775 1.00 0.00 N ATOM 0 H ARG A 42 -5.094 -10.036 6.233 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.772 -10.478 5.741 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -6.032 -11.120 8.150 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.657 -11.748 7.955 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -6.876 -12.702 5.702 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.246 -12.290 6.196 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.946 -13.600 8.419 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -7.119 -14.342 7.351 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.487 -14.384 6.150 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.510 -15.905 8.611 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.645 -17.444 8.536 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.382 -16.365 6.059 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.882 -17.703 7.098 1.00 0.00 H new ATOM 659 N LYS A 43 -7.264 -8.334 8.169 1.00 0.00 N ATOM 660 CA LYS A 43 -7.915 -7.355 9.031 1.00 0.00 C ATOM 661 C LYS A 43 -8.660 -6.311 8.205 1.00 0.00 C ATOM 662 O LYS A 43 -9.760 -5.892 8.562 1.00 0.00 O ATOM 663 CB LYS A 43 -6.882 -6.668 9.928 1.00 0.00 C ATOM 664 CG LYS A 43 -7.436 -5.481 10.696 1.00 0.00 C ATOM 665 CD LYS A 43 -6.562 -5.131 11.888 1.00 0.00 C ATOM 666 CE LYS A 43 -6.730 -3.674 12.294 1.00 0.00 C ATOM 667 NZ LYS A 43 -5.871 -2.770 11.480 1.00 0.00 N ATOM 0 H LYS A 43 -6.245 -8.290 8.176 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.637 -7.882 9.655 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.487 -7.396 10.637 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.045 -6.334 9.314 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.510 -4.619 10.032 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -8.446 -5.707 11.038 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -6.817 -5.776 12.729 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.517 -5.324 11.644 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.774 -3.383 12.180 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.481 -3.560 13.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.014 -1.786 11.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.873 -3.031 11.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.126 -2.860 10.476 1.00 0.00 H new ATOM 681 N VAL A 44 -8.053 -5.897 7.097 1.00 0.00 N ATOM 682 CA VAL A 44 -8.660 -4.905 6.218 1.00 0.00 C ATOM 683 C VAL A 44 -9.417 -5.573 5.076 1.00 0.00 C ATOM 684 O VAL A 44 -9.848 -4.911 4.131 1.00 0.00 O ATOM 685 CB VAL A 44 -7.601 -3.953 5.630 1.00 0.00 C ATOM 686 CG1 VAL A 44 -6.871 -3.215 6.742 1.00 0.00 C ATOM 687 CG2 VAL A 44 -6.622 -4.721 4.756 1.00 0.00 C ATOM 0 H VAL A 44 -7.141 -6.233 6.787 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.358 -4.329 6.825 1.00 0.00 H new ATOM 0 HB VAL A 44 -8.106 -3.215 5.007 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.127 -2.547 6.308 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.586 -2.633 7.323 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.376 -3.936 7.393 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -5.881 -4.033 4.349 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -6.121 -5.482 5.354 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -7.162 -5.199 3.938 1.00 0.00 H new ATOM 697 N HIS A 45 -9.577 -6.889 5.169 1.00 0.00 N ATOM 698 CA HIS A 45 -10.284 -7.648 4.143 1.00 0.00 C ATOM 699 C HIS A 45 -9.646 -7.436 2.773 1.00 0.00 C ATOM 700 O HIS A 45 -10.338 -7.187 1.786 1.00 0.00 O ATOM 701 CB HIS A 45 -11.757 -7.239 4.101 1.00 0.00 C ATOM 702 CG HIS A 45 -12.575 -7.831 5.207 1.00 0.00 C ATOM 703 ND1 HIS A 45 -13.447 -8.882 5.019 1.00 0.00 N ATOM 704 CD2 HIS A 45 -12.648 -7.514 6.521 1.00 0.00 C ATOM 705 CE1 HIS A 45 -14.022 -9.185 6.169 1.00 0.00 C ATOM 706 NE2 HIS A 45 -13.555 -8.369 7.097 1.00 0.00 N ATOM 0 H HIS A 45 -9.227 -7.452 5.944 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.215 -8.706 4.396 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.825 -6.152 4.151 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.182 -7.541 3.144 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -12.095 -6.734 7.023 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -14.750 -9.967 6.324 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.824 -8.373 8.081 1.00 0.00 H new ATOM 715 N LEU A 46 -8.322 -7.535 2.721 1.00 0.00 N ATOM 716 CA LEU A 46 -7.590 -7.353 1.473 1.00 0.00 C ATOM 717 C LEU A 46 -6.577 -8.476 1.267 1.00 0.00 C ATOM 718 O LEU A 46 -6.296 -9.247 2.185 1.00 0.00 O ATOM 719 CB LEU A 46 -6.876 -6.001 1.470 1.00 0.00 C ATOM 720 CG LEU A 46 -7.775 -4.767 1.555 1.00 0.00 C ATOM 721 CD1 LEU A 46 -6.946 -3.518 1.811 1.00 0.00 C ATOM 722 CD2 LEU A 46 -8.592 -4.614 0.280 1.00 0.00 C ATOM 0 H LEU A 46 -7.734 -7.740 3.529 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.307 -7.380 0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.181 -5.978 2.309 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.280 -5.930 0.560 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.462 -4.899 2.391 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -7.603 -2.650 1.868 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.406 -3.626 2.751 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.234 -3.381 0.997 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.226 -3.731 0.358 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -7.920 -4.505 -0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.215 -5.497 0.139 1.00 0.00 H new ATOM 734 N ARG A 47 -6.032 -8.560 0.058 1.00 0.00 N ATOM 735 CA ARG A 47 -5.050 -9.587 -0.267 1.00 0.00 C ATOM 736 C ARG A 47 -3.635 -9.099 0.028 1.00 0.00 C ATOM 737 O ARG A 47 -3.221 -8.042 -0.447 1.00 0.00 O ATOM 738 CB ARG A 47 -5.166 -9.985 -1.740 1.00 0.00 C ATOM 739 CG ARG A 47 -6.507 -10.605 -2.099 1.00 0.00 C ATOM 740 CD ARG A 47 -7.497 -9.554 -2.576 1.00 0.00 C ATOM 741 NE ARG A 47 -7.244 -9.152 -3.958 1.00 0.00 N ATOM 742 CZ ARG A 47 -7.694 -9.823 -5.012 1.00 0.00 C ATOM 743 NH1 ARG A 47 -8.416 -10.922 -4.844 1.00 0.00 N ATOM 744 NH2 ARG A 47 -7.422 -9.394 -6.238 1.00 0.00 N ATOM 0 H ARG A 47 -6.254 -7.929 -0.712 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.253 -10.458 0.356 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.005 -9.103 -2.360 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.372 -10.692 -1.980 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.366 -11.354 -2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.914 -11.122 -1.230 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -8.511 -9.946 -2.492 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -7.439 -8.680 -1.927 1.00 0.00 H new ATOM 0 HE ARG A 47 -6.692 -8.310 -4.122 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -8.627 -11.254 -3.903 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.760 -11.435 -5.656 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.867 -8.549 -6.371 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.768 -9.910 -7.047 1.00 0.00 H new ATOM 758 N GLU A 48 -2.899 -9.877 0.816 1.00 0.00 N ATOM 759 CA GLU A 48 -1.531 -9.522 1.176 1.00 0.00 C ATOM 760 C GLU A 48 -0.820 -8.843 0.009 1.00 0.00 C ATOM 761 O GLU A 48 -0.107 -7.857 0.193 1.00 0.00 O ATOM 762 CB GLU A 48 -0.754 -10.769 1.605 1.00 0.00 C ATOM 763 CG GLU A 48 0.403 -10.472 2.544 1.00 0.00 C ATOM 764 CD GLU A 48 1.463 -11.555 2.525 1.00 0.00 C ATOM 765 OE1 GLU A 48 1.381 -12.451 1.659 1.00 0.00 O ATOM 766 OE2 GLU A 48 2.376 -11.507 3.376 1.00 0.00 O ATOM 0 H GLU A 48 -3.227 -10.756 1.217 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.572 -8.822 2.011 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.438 -11.463 2.093 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.370 -11.271 0.717 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.856 -9.520 2.266 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.022 -10.359 3.559 1.00 0.00 H new ATOM 773 N GLU A 49 -1.021 -9.378 -1.191 1.00 0.00 N ATOM 774 CA GLU A 49 -0.398 -8.824 -2.388 1.00 0.00 C ATOM 775 C GLU A 49 -0.736 -7.343 -2.541 1.00 0.00 C ATOM 776 O GLU A 49 0.149 -6.488 -2.534 1.00 0.00 O ATOM 777 CB GLU A 49 -0.853 -9.593 -3.629 1.00 0.00 C ATOM 778 CG GLU A 49 -0.484 -11.067 -3.600 1.00 0.00 C ATOM 779 CD GLU A 49 -0.562 -11.715 -4.969 1.00 0.00 C ATOM 780 OE1 GLU A 49 0.068 -11.189 -5.910 1.00 0.00 O ATOM 781 OE2 GLU A 49 -1.253 -12.747 -5.099 1.00 0.00 O ATOM 0 H GLU A 49 -1.610 -10.194 -1.360 1.00 0.00 H new ATOM 0 HA GLU A 49 0.682 -8.924 -2.284 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.934 -9.500 -3.728 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -0.411 -9.134 -4.513 1.00 0.00 H new ATOM 0 HG2 GLU A 49 0.527 -11.177 -3.207 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.151 -11.591 -2.915 1.00 0.00 H new ATOM 788 N LYS A 50 -2.025 -7.049 -2.680 1.00 0.00 N ATOM 789 CA LYS A 50 -2.483 -5.673 -2.835 1.00 0.00 C ATOM 790 C LYS A 50 -1.888 -4.777 -1.753 1.00 0.00 C ATOM 791 O LYS A 50 -1.373 -3.696 -2.042 1.00 0.00 O ATOM 792 CB LYS A 50 -4.011 -5.613 -2.779 1.00 0.00 C ATOM 793 CG LYS A 50 -4.676 -5.777 -4.135 1.00 0.00 C ATOM 794 CD LYS A 50 -5.993 -5.023 -4.204 1.00 0.00 C ATOM 795 CE LYS A 50 -6.699 -5.254 -5.532 1.00 0.00 C ATOM 796 NZ LYS A 50 -8.167 -5.033 -5.425 1.00 0.00 N ATOM 0 H LYS A 50 -2.771 -7.745 -2.688 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.147 -5.311 -3.807 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.373 -6.393 -2.110 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -4.313 -4.658 -2.348 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.007 -5.415 -4.916 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -4.851 -6.835 -4.330 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.640 -5.342 -3.387 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.811 -3.957 -4.068 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.285 -4.584 -6.285 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.509 -6.272 -5.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.612 -5.200 -6.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.567 -5.690 -4.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.350 -4.054 -5.125 1.00 0.00 H new ATOM 810 N VAL A 51 -1.962 -5.233 -0.507 1.00 0.00 N ATOM 811 CA VAL A 51 -1.429 -4.473 0.618 1.00 0.00 C ATOM 812 C VAL A 51 -0.090 -3.836 0.265 1.00 0.00 C ATOM 813 O VAL A 51 0.182 -2.695 0.636 1.00 0.00 O ATOM 814 CB VAL A 51 -1.250 -5.363 1.862 1.00 0.00 C ATOM 815 CG1 VAL A 51 -0.609 -4.576 2.994 1.00 0.00 C ATOM 816 CG2 VAL A 51 -2.587 -5.945 2.297 1.00 0.00 C ATOM 0 H VAL A 51 -2.386 -6.125 -0.251 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.153 -3.690 0.842 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.586 -6.188 1.604 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.491 -5.221 3.864 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.368 -4.212 2.676 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.244 -3.729 3.254 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.442 -6.571 3.177 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.276 -5.135 2.537 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.002 -6.546 1.488 1.00 0.00 H new ATOM 826 N GLU A 52 0.743 -4.582 -0.453 1.00 0.00 N ATOM 827 CA GLU A 52 2.056 -4.090 -0.855 1.00 0.00 C ATOM 828 C GLU A 52 1.926 -3.003 -1.919 1.00 0.00 C ATOM 829 O GLU A 52 2.655 -2.011 -1.901 1.00 0.00 O ATOM 830 CB GLU A 52 2.916 -5.239 -1.386 1.00 0.00 C ATOM 831 CG GLU A 52 4.256 -4.789 -1.942 1.00 0.00 C ATOM 832 CD GLU A 52 5.094 -5.946 -2.451 1.00 0.00 C ATOM 833 OE1 GLU A 52 5.002 -7.047 -1.870 1.00 0.00 O ATOM 834 OE2 GLU A 52 5.843 -5.749 -3.431 1.00 0.00 O ATOM 0 H GLU A 52 0.533 -5.529 -0.768 1.00 0.00 H new ATOM 0 HA GLU A 52 2.539 -3.660 0.022 1.00 0.00 H new ATOM 0 HB2 GLU A 52 3.088 -5.955 -0.582 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.365 -5.763 -2.167 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.089 -4.081 -2.754 1.00 0.00 H new ATOM 0 HG3 GLU A 52 4.808 -4.259 -1.166 1.00 0.00 H new ATOM 841 N VAL A 53 0.994 -3.199 -2.846 1.00 0.00 N ATOM 842 CA VAL A 53 0.768 -2.237 -3.918 1.00 0.00 C ATOM 843 C VAL A 53 0.191 -0.934 -3.374 1.00 0.00 C ATOM 844 O VAL A 53 0.479 0.146 -3.889 1.00 0.00 O ATOM 845 CB VAL A 53 -0.187 -2.801 -4.987 1.00 0.00 C ATOM 846 CG1 VAL A 53 -0.115 -1.971 -6.259 1.00 0.00 C ATOM 847 CG2 VAL A 53 0.138 -4.260 -5.273 1.00 0.00 C ATOM 0 H VAL A 53 0.383 -4.015 -2.876 1.00 0.00 H new ATOM 0 HA VAL A 53 1.737 -2.040 -4.375 1.00 0.00 H new ATOM 0 HB VAL A 53 -1.206 -2.747 -4.605 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -0.796 -2.385 -7.002 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -0.400 -0.942 -6.039 1.00 0.00 H new ATOM 0 HG13 VAL A 53 0.903 -1.990 -6.649 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.546 -4.643 -6.030 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.163 -4.340 -5.635 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.030 -4.843 -4.358 1.00 0.00 H new ATOM 857 N TRP A 54 -0.624 -1.045 -2.332 1.00 0.00 N ATOM 858 CA TRP A 54 -1.242 0.125 -1.717 1.00 0.00 C ATOM 859 C TRP A 54 -0.189 1.020 -1.072 1.00 0.00 C ATOM 860 O TRP A 54 -0.409 2.217 -0.885 1.00 0.00 O ATOM 861 CB TRP A 54 -2.273 -0.306 -0.673 1.00 0.00 C ATOM 862 CG TRP A 54 -2.971 0.847 -0.017 1.00 0.00 C ATOM 863 CD1 TRP A 54 -4.267 1.235 -0.206 1.00 0.00 C ATOM 864 CD2 TRP A 54 -2.411 1.761 0.931 1.00 0.00 C ATOM 865 NE1 TRP A 54 -4.546 2.335 0.568 1.00 0.00 N ATOM 866 CE2 TRP A 54 -3.424 2.677 1.275 1.00 0.00 C ATOM 867 CE3 TRP A 54 -1.153 1.894 1.525 1.00 0.00 C ATOM 868 CZ2 TRP A 54 -3.215 3.711 2.185 1.00 0.00 C ATOM 869 CZ3 TRP A 54 -0.947 2.921 2.427 1.00 0.00 C ATOM 870 CH2 TRP A 54 -1.974 3.818 2.751 1.00 0.00 C ATOM 0 H TRP A 54 -0.873 -1.932 -1.895 1.00 0.00 H new ATOM 0 HA TRP A 54 -1.745 0.693 -2.499 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -3.015 -0.948 -1.149 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -1.777 -0.904 0.092 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.969 0.748 -0.867 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -5.443 2.819 0.609 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.356 1.207 1.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -4.005 4.404 2.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.022 3.034 2.890 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.782 4.609 3.461 1.00 0.00 H new ATOM 881 N PHE A 55 0.954 0.433 -0.734 1.00 0.00 N ATOM 882 CA PHE A 55 2.040 1.178 -0.108 1.00 0.00 C ATOM 883 C PHE A 55 2.909 1.860 -1.161 1.00 0.00 C ATOM 884 O PHE A 55 3.152 3.065 -1.097 1.00 0.00 O ATOM 885 CB PHE A 55 2.897 0.247 0.751 1.00 0.00 C ATOM 886 CG PHE A 55 2.308 -0.031 2.105 1.00 0.00 C ATOM 887 CD1 PHE A 55 1.003 -0.480 2.228 1.00 0.00 C ATOM 888 CD2 PHE A 55 3.059 0.158 3.254 1.00 0.00 C ATOM 889 CE1 PHE A 55 0.458 -0.737 3.472 1.00 0.00 C ATOM 890 CE2 PHE A 55 2.520 -0.097 4.500 1.00 0.00 C ATOM 891 CZ PHE A 55 1.217 -0.544 4.610 1.00 0.00 C ATOM 0 H PHE A 55 1.152 -0.556 -0.883 1.00 0.00 H new ATOM 0 HA PHE A 55 1.601 1.946 0.529 1.00 0.00 H new ATOM 0 HB2 PHE A 55 3.035 -0.697 0.223 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.885 0.689 0.877 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.405 -0.631 1.342 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.077 0.509 3.174 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.560 -1.088 3.554 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.117 0.053 5.388 1.00 0.00 H new ATOM 0 HZ PHE A 55 0.793 -0.742 5.583 1.00 0.00 H new ATOM 901 N LYS A 56 3.375 1.079 -2.130 1.00 0.00 N ATOM 902 CA LYS A 56 4.217 1.605 -3.199 1.00 0.00 C ATOM 903 C LYS A 56 3.489 2.696 -3.978 1.00 0.00 C ATOM 904 O LYS A 56 4.055 3.749 -4.265 1.00 0.00 O ATOM 905 CB LYS A 56 4.636 0.479 -4.146 1.00 0.00 C ATOM 906 CG LYS A 56 3.490 -0.078 -4.973 1.00 0.00 C ATOM 907 CD LYS A 56 3.789 -1.486 -5.462 1.00 0.00 C ATOM 908 CE LYS A 56 4.951 -1.500 -6.443 1.00 0.00 C ATOM 909 NZ LYS A 56 4.533 -1.070 -7.806 1.00 0.00 N ATOM 0 H LYS A 56 3.184 0.079 -2.197 1.00 0.00 H new ATOM 0 HA LYS A 56 5.108 2.040 -2.746 1.00 0.00 H new ATOM 0 HB2 LYS A 56 5.411 0.849 -4.817 1.00 0.00 H new ATOM 0 HB3 LYS A 56 5.079 -0.329 -3.563 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.578 -0.085 -4.375 1.00 0.00 H new ATOM 0 HG3 LYS A 56 3.306 0.574 -5.827 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.022 -2.126 -4.611 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.902 -1.902 -5.940 1.00 0.00 H new ATOM 0 HE2 LYS A 56 5.740 -0.841 -6.081 1.00 0.00 H new ATOM 0 HE3 LYS A 56 5.372 -2.504 -6.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 5.354 -1.093 -8.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 3.798 -1.714 -8.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 4.155 -0.102 -7.764 1.00 0.00 H new ATOM 923 N ASN A 57 2.230 2.435 -4.316 1.00 0.00 N ATOM 924 CA ASN A 57 1.425 3.395 -5.062 1.00 0.00 C ATOM 925 C ASN A 57 1.436 4.760 -4.381 1.00 0.00 C ATOM 926 O ASN A 57 1.592 5.791 -5.036 1.00 0.00 O ATOM 927 CB ASN A 57 -0.014 2.891 -5.195 1.00 0.00 C ATOM 928 CG ASN A 57 -0.149 1.794 -6.232 1.00 0.00 C ATOM 929 OD1 ASN A 57 -0.719 0.736 -5.963 1.00 0.00 O ATOM 930 ND2 ASN A 57 0.377 2.041 -7.426 1.00 0.00 N ATOM 0 H ASN A 57 1.746 1.567 -4.085 1.00 0.00 H new ATOM 0 HA ASN A 57 1.860 3.501 -6.056 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.356 2.518 -4.229 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.664 3.723 -5.464 1.00 0.00 H new ATOM 0 HD21 ASN A 57 0.318 1.340 -8.164 1.00 0.00 H new ATOM 0 HD22 ASN A 57 0.840 2.932 -7.605 1.00 0.00 H new ATOM 937 N ARG A 58 1.271 4.759 -3.062 1.00 0.00 N ATOM 938 CA ARG A 58 1.263 5.997 -2.292 1.00 0.00 C ATOM 939 C ARG A 58 2.632 6.669 -2.328 1.00 0.00 C ATOM 940 O ARG A 58 2.750 7.840 -2.690 1.00 0.00 O ATOM 941 CB ARG A 58 0.857 5.718 -0.844 1.00 0.00 C ATOM 942 CG ARG A 58 -0.611 5.359 -0.680 1.00 0.00 C ATOM 943 CD ARG A 58 -1.475 6.602 -0.530 1.00 0.00 C ATOM 944 NE ARG A 58 -1.931 7.110 -1.820 1.00 0.00 N ATOM 945 CZ ARG A 58 -2.769 6.454 -2.614 1.00 0.00 C ATOM 946 NH1 ARG A 58 -3.240 5.268 -2.251 1.00 0.00 N ATOM 947 NH2 ARG A 58 -3.138 6.982 -3.774 1.00 0.00 N ATOM 0 H ARG A 58 1.141 3.915 -2.505 1.00 0.00 H new ATOM 0 HA ARG A 58 0.535 6.672 -2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.467 4.903 -0.455 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.077 6.597 -0.238 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.945 4.784 -1.544 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.735 4.721 0.195 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.338 6.370 0.094 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -0.908 7.377 -0.015 1.00 0.00 H new ATOM 0 HE ARG A 58 -1.587 8.019 -2.129 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.958 4.858 -1.360 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.884 4.766 -2.863 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.778 7.893 -4.057 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -3.782 6.477 -4.383 1.00 0.00 H new