USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=6 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= -0.0302 USER MOD Single : A 18 GLN : amide:sc= -7.85! C(o=-7.9!,f=-14!) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.25 F(o=-2.2,f=-1.2) USER MOD Single : A 27 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.13) 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= -0.0123 X(o=-0.012,f=-0.25) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc=-0.00283 X(o=-0.0028,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 159:sc= -0.0574 (180deg=-0.376) USER MOD Single : A 57 ASN : amide:sc= -0.592 X(o=-0.59,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 189 N PHE A 14 -10.827 1.623 -2.107 1.00 0.00 N ATOM 190 CA PHE A 14 -10.705 1.062 -0.766 1.00 0.00 C ATOM 191 C PHE A 14 -11.659 1.756 0.202 1.00 0.00 C ATOM 192 O PHE A 14 -11.984 2.932 0.037 1.00 0.00 O ATOM 193 CB PHE A 14 -9.266 1.194 -0.265 1.00 0.00 C ATOM 194 CG PHE A 14 -8.275 0.404 -1.072 1.00 0.00 C ATOM 195 CD1 PHE A 14 -8.042 -0.933 -0.792 1.00 0.00 C ATOM 196 CD2 PHE A 14 -7.576 0.999 -2.109 1.00 0.00 C ATOM 197 CE1 PHE A 14 -7.132 -1.663 -1.533 1.00 0.00 C ATOM 198 CE2 PHE A 14 -6.664 0.275 -2.854 1.00 0.00 C ATOM 199 CZ PHE A 14 -6.441 -1.058 -2.564 1.00 0.00 C ATOM 0 HA PHE A 14 -10.970 0.006 -0.815 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.979 2.246 -0.281 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.220 0.867 0.774 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.578 -1.410 0.015 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.745 2.041 -2.338 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.962 -2.705 -1.306 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.127 0.750 -3.661 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.727 -1.625 -3.143 1.00 0.00 H new ATOM 209 N THR A 15 -12.105 1.018 1.214 1.00 0.00 N ATOM 210 CA THR A 15 -13.022 1.560 2.209 1.00 0.00 C ATOM 211 C THR A 15 -12.268 2.302 3.306 1.00 0.00 C ATOM 212 O THR A 15 -11.121 1.976 3.614 1.00 0.00 O ATOM 213 CB THR A 15 -13.876 0.450 2.849 1.00 0.00 C ATOM 214 OG1 THR A 15 -14.594 0.971 3.973 1.00 0.00 O ATOM 215 CG2 THR A 15 -13.005 -0.715 3.293 1.00 0.00 C ATOM 0 H THR A 15 -11.846 0.043 1.366 1.00 0.00 H new ATOM 0 HA THR A 15 -13.677 2.258 1.688 1.00 0.00 H new ATOM 0 HB THR A 15 -14.583 0.090 2.102 1.00 0.00 H new ATOM 0 HG1 THR A 15 -15.136 0.259 4.373 1.00 0.00 H new ATOM 0 HG21 THR A 15 -13.631 -1.487 3.742 1.00 0.00 H new ATOM 0 HG22 THR A 15 -12.482 -1.128 2.430 1.00 0.00 H new ATOM 0 HG23 THR A 15 -12.277 -0.366 4.025 1.00 0.00 H new ATOM 223 N ASP A 16 -12.918 3.301 3.893 1.00 0.00 N ATOM 224 CA ASP A 16 -12.309 4.088 4.959 1.00 0.00 C ATOM 225 C ASP A 16 -11.455 3.207 5.865 1.00 0.00 C ATOM 226 O ASP A 16 -10.248 3.412 5.987 1.00 0.00 O ATOM 227 CB ASP A 16 -13.388 4.794 5.781 1.00 0.00 C ATOM 228 CG ASP A 16 -13.790 6.128 5.186 1.00 0.00 C ATOM 229 OD1 ASP A 16 -14.175 6.156 3.998 1.00 0.00 O ATOM 230 OD2 ASP A 16 -13.719 7.146 5.907 1.00 0.00 O ATOM 0 H ASP A 16 -13.867 3.585 3.649 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.664 4.838 4.501 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -14.266 4.152 5.851 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -13.024 4.948 6.797 1.00 0.00 H new ATOM 235 N GLU A 17 -12.091 2.227 6.500 1.00 0.00 N ATOM 236 CA GLU A 17 -11.389 1.317 7.397 1.00 0.00 C ATOM 237 C GLU A 17 -10.076 0.848 6.778 1.00 0.00 C ATOM 238 O GLU A 17 -9.020 0.926 7.405 1.00 0.00 O ATOM 239 CB GLU A 17 -12.271 0.110 7.727 1.00 0.00 C ATOM 240 CG GLU A 17 -11.825 -0.648 8.966 1.00 0.00 C ATOM 241 CD GLU A 17 -12.944 -1.464 9.583 1.00 0.00 C ATOM 242 OE1 GLU A 17 -13.682 -0.916 10.428 1.00 0.00 O ATOM 243 OE2 GLU A 17 -13.081 -2.652 9.221 1.00 0.00 O ATOM 0 H GLU A 17 -13.090 2.043 6.410 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.164 1.856 8.317 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -13.298 0.448 7.868 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.274 -0.571 6.876 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.999 -1.309 8.705 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.446 0.059 9.704 1.00 0.00 H new ATOM 250 N GLN A 18 -10.152 0.360 5.544 1.00 0.00 N ATOM 251 CA GLN A 18 -8.969 -0.124 4.840 1.00 0.00 C ATOM 252 C GLN A 18 -7.894 0.956 4.777 1.00 0.00 C ATOM 253 O GLN A 18 -6.742 0.723 5.146 1.00 0.00 O ATOM 254 CB GLN A 18 -9.340 -0.574 3.426 1.00 0.00 C ATOM 255 CG GLN A 18 -10.061 -1.912 3.383 1.00 0.00 C ATOM 256 CD GLN A 18 -10.703 -2.185 2.037 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.549 -1.410 1.094 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.428 -3.294 1.942 1.00 0.00 N ATOM 0 H GLN A 18 -11.019 0.289 5.011 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.571 -0.976 5.392 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.973 0.185 2.966 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.433 -0.640 2.825 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.354 -2.709 3.613 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.827 -1.933 4.158 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.529 -3.908 2.750 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.884 -3.531 1.061 1.00 0.00 H new ATOM 267 N LEU A 19 -8.277 2.139 4.308 1.00 0.00 N ATOM 268 CA LEU A 19 -7.346 3.256 4.196 1.00 0.00 C ATOM 269 C LEU A 19 -6.726 3.585 5.550 1.00 0.00 C ATOM 270 O LEU A 19 -5.526 3.841 5.648 1.00 0.00 O ATOM 271 CB LEU A 19 -8.060 4.487 3.636 1.00 0.00 C ATOM 272 CG LEU A 19 -8.421 4.436 2.151 1.00 0.00 C ATOM 273 CD1 LEU A 19 -9.417 5.532 1.806 1.00 0.00 C ATOM 274 CD2 LEU A 19 -7.170 4.561 1.294 1.00 0.00 C ATOM 0 H LEU A 19 -9.226 2.349 3.999 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.548 2.965 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.976 4.642 4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.427 5.358 3.806 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.886 3.472 1.942 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.662 5.480 0.745 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.324 5.398 2.395 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.980 6.505 2.030 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.446 4.523 0.240 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.677 5.510 1.506 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.490 3.740 1.521 1.00 0.00 H new ATOM 286 N GLU A 20 -7.552 3.575 6.592 1.00 0.00 N ATOM 287 CA GLU A 20 -7.083 3.872 7.941 1.00 0.00 C ATOM 288 C GLU A 20 -5.889 2.995 8.307 1.00 0.00 C ATOM 289 O GLU A 20 -4.814 3.496 8.636 1.00 0.00 O ATOM 290 CB GLU A 20 -8.211 3.665 8.953 1.00 0.00 C ATOM 291 CG GLU A 20 -7.890 4.199 10.339 1.00 0.00 C ATOM 292 CD GLU A 20 -9.128 4.383 11.195 1.00 0.00 C ATOM 293 OE1 GLU A 20 -10.033 5.134 10.776 1.00 0.00 O ATOM 294 OE2 GLU A 20 -9.192 3.775 12.284 1.00 0.00 O ATOM 0 H GLU A 20 -8.548 3.365 6.528 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.767 4.915 7.968 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.113 4.154 8.584 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.432 2.600 9.025 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.206 3.513 10.839 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.372 5.154 10.245 1.00 0.00 H new ATOM 301 N ALA A 21 -6.086 1.682 8.248 1.00 0.00 N ATOM 302 CA ALA A 21 -5.027 0.735 8.572 1.00 0.00 C ATOM 303 C ALA A 21 -3.807 0.950 7.682 1.00 0.00 C ATOM 304 O ALA A 21 -2.714 1.242 8.170 1.00 0.00 O ATOM 305 CB ALA A 21 -5.536 -0.693 8.436 1.00 0.00 C ATOM 0 H ALA A 21 -6.970 1.250 7.979 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.725 0.905 9.605 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.734 -1.390 8.681 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.372 -0.848 9.118 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.866 -0.866 7.412 1.00 0.00 H new ATOM 311 N LEU A 22 -4.000 0.804 6.376 1.00 0.00 N ATOM 312 CA LEU A 22 -2.915 0.983 5.418 1.00 0.00 C ATOM 313 C LEU A 22 -2.070 2.202 5.773 1.00 0.00 C ATOM 314 O LEU A 22 -0.850 2.106 5.900 1.00 0.00 O ATOM 315 CB LEU A 22 -3.477 1.132 4.003 1.00 0.00 C ATOM 316 CG LEU A 22 -4.198 -0.091 3.434 1.00 0.00 C ATOM 317 CD1 LEU A 22 -4.952 0.277 2.166 1.00 0.00 C ATOM 318 CD2 LEU A 22 -3.208 -1.214 3.161 1.00 0.00 C ATOM 0 H LEU A 22 -4.898 0.562 5.956 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.279 0.099 5.458 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.170 1.973 3.996 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.657 1.389 3.333 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.919 -0.441 4.173 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.459 -0.605 1.775 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.688 1.048 2.391 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.250 0.652 1.421 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.738 -2.076 2.757 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.463 -0.875 2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.712 -1.496 4.090 1.00 0.00 H new ATOM 330 N GLU A 23 -2.728 3.346 5.933 1.00 0.00 N ATOM 331 CA GLU A 23 -2.036 4.583 6.275 1.00 0.00 C ATOM 332 C GLU A 23 -1.328 4.456 7.621 1.00 0.00 C ATOM 333 O GLU A 23 -0.212 4.944 7.796 1.00 0.00 O ATOM 334 CB GLU A 23 -3.023 5.751 6.313 1.00 0.00 C ATOM 335 CG GLU A 23 -3.186 6.455 4.976 1.00 0.00 C ATOM 336 CD GLU A 23 -4.385 7.382 4.947 1.00 0.00 C ATOM 337 OE1 GLU A 23 -5.317 7.173 5.752 1.00 0.00 O ATOM 338 OE2 GLU A 23 -4.391 8.317 4.120 1.00 0.00 O ATOM 0 H GLU A 23 -3.738 3.442 5.831 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.287 4.775 5.507 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.995 5.383 6.641 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.688 6.474 7.056 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.284 7.027 4.759 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.289 5.710 4.187 1.00 0.00 H new ATOM 345 N ASN A 24 -1.986 3.797 8.569 1.00 0.00 N ATOM 346 CA ASN A 24 -1.422 3.607 9.900 1.00 0.00 C ATOM 347 C ASN A 24 -0.148 2.770 9.836 1.00 0.00 C ATOM 348 O ASN A 24 0.827 3.047 10.537 1.00 0.00 O ATOM 349 CB ASN A 24 -2.443 2.932 10.819 1.00 0.00 C ATOM 350 CG ASN A 24 -3.546 3.879 11.250 1.00 0.00 C ATOM 351 OD1 ASN A 24 -4.774 3.376 11.291 1.00 0.00 O flip ATOM 352 ND2 ASN A 24 -3.297 5.048 11.543 1.00 0.00 N flip ATOM 0 H ASN A 24 -2.910 3.386 8.440 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.172 4.588 10.305 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -2.882 2.077 10.304 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.934 2.546 11.702 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.338 5.392 11.497 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.050 5.673 11.832 1.00 0.00 H new ATOM 359 N LEU A 25 -0.162 1.745 8.991 1.00 0.00 N ATOM 360 CA LEU A 25 0.992 0.866 8.834 1.00 0.00 C ATOM 361 C LEU A 25 2.090 1.550 8.026 1.00 0.00 C ATOM 362 O LEU A 25 3.271 1.459 8.362 1.00 0.00 O ATOM 363 CB LEU A 25 0.576 -0.437 8.150 1.00 0.00 C ATOM 364 CG LEU A 25 1.699 -1.437 7.871 1.00 0.00 C ATOM 365 CD1 LEU A 25 2.310 -1.931 9.173 1.00 0.00 C ATOM 366 CD2 LEU A 25 1.181 -2.605 7.045 1.00 0.00 C ATOM 0 H LEU A 25 -0.960 1.502 8.404 1.00 0.00 H new ATOM 0 HA LEU A 25 1.383 0.639 9.826 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.174 -0.927 8.772 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.094 -0.190 7.204 1.00 0.00 H new ATOM 0 HG LEU A 25 2.476 -0.930 7.299 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.107 -2.642 8.954 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.719 -1.086 9.727 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.542 -2.420 9.773 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.994 -3.306 6.856 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.384 -3.111 7.590 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.793 -2.236 6.096 1.00 0.00 H new ATOM 378 N PHE A 26 1.693 2.237 6.960 1.00 0.00 N ATOM 379 CA PHE A 26 2.644 2.937 6.104 1.00 0.00 C ATOM 380 C PHE A 26 3.288 4.103 6.848 1.00 0.00 C ATOM 381 O PHE A 26 4.464 4.407 6.646 1.00 0.00 O ATOM 382 CB PHE A 26 1.946 3.446 4.841 1.00 0.00 C ATOM 383 CG PHE A 26 2.842 4.254 3.946 1.00 0.00 C ATOM 384 CD1 PHE A 26 4.036 3.726 3.480 1.00 0.00 C ATOM 385 CD2 PHE A 26 2.491 5.540 3.570 1.00 0.00 C ATOM 386 CE1 PHE A 26 4.862 4.467 2.656 1.00 0.00 C ATOM 387 CE2 PHE A 26 3.313 6.286 2.746 1.00 0.00 C ATOM 388 CZ PHE A 26 4.500 5.748 2.288 1.00 0.00 C ATOM 0 H PHE A 26 0.719 2.324 6.668 1.00 0.00 H new ATOM 0 HA PHE A 26 3.427 2.233 5.820 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.559 2.595 4.281 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.089 4.055 5.129 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.324 2.725 3.764 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.564 5.965 3.925 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.790 4.045 2.300 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.028 7.288 2.461 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.144 6.328 1.643 1.00 0.00 H new ATOM 398 N GLN A 27 2.510 4.751 7.708 1.00 0.00 N ATOM 399 CA GLN A 27 3.004 5.885 8.481 1.00 0.00 C ATOM 400 C GLN A 27 4.040 5.434 9.506 1.00 0.00 C ATOM 401 O GLN A 27 5.107 6.035 9.628 1.00 0.00 O ATOM 402 CB GLN A 27 1.846 6.592 9.187 1.00 0.00 C ATOM 403 CG GLN A 27 1.061 7.526 8.280 1.00 0.00 C ATOM 404 CD GLN A 27 1.864 8.741 7.858 1.00 0.00 C ATOM 405 OE1 GLN A 27 2.226 9.578 8.685 1.00 0.00 O ATOM 406 NE2 GLN A 27 2.147 8.844 6.565 1.00 0.00 N ATOM 0 H GLN A 27 1.535 4.511 7.888 1.00 0.00 H new ATOM 0 HA GLN A 27 3.480 6.583 7.792 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.169 5.842 9.597 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.238 7.162 10.030 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.741 6.980 7.392 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.158 7.853 8.796 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.827 8.127 5.914 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.685 9.640 6.222 1.00 0.00 H new ATOM 415 N GLU A 28 3.717 4.374 10.239 1.00 0.00 N ATOM 416 CA GLU A 28 4.621 3.844 11.254 1.00 0.00 C ATOM 417 C GLU A 28 5.896 3.300 10.617 1.00 0.00 C ATOM 418 O GLU A 28 7.002 3.555 11.096 1.00 0.00 O ATOM 419 CB GLU A 28 3.929 2.742 12.059 1.00 0.00 C ATOM 420 CG GLU A 28 3.444 1.580 11.209 1.00 0.00 C ATOM 421 CD GLU A 28 2.775 0.495 12.030 1.00 0.00 C ATOM 422 OE1 GLU A 28 1.910 0.832 12.866 1.00 0.00 O ATOM 423 OE2 GLU A 28 3.116 -0.690 11.838 1.00 0.00 O ATOM 0 H GLU A 28 2.837 3.865 10.150 1.00 0.00 H new ATOM 0 HA GLU A 28 4.891 4.659 11.925 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.621 2.366 12.813 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.080 3.171 12.591 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.742 1.950 10.462 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.289 1.153 10.669 1.00 0.00 H new ATOM 430 N THR A 29 5.735 2.547 9.533 1.00 0.00 N ATOM 431 CA THR A 29 6.871 1.965 8.831 1.00 0.00 C ATOM 432 C THR A 29 6.766 2.197 7.328 1.00 0.00 C ATOM 433 O THR A 29 5.669 2.246 6.771 1.00 0.00 O ATOM 434 CB THR A 29 6.982 0.452 9.098 1.00 0.00 C ATOM 435 OG1 THR A 29 8.158 -0.072 8.472 1.00 0.00 O ATOM 436 CG2 THR A 29 5.755 -0.281 8.577 1.00 0.00 C ATOM 0 H THR A 29 4.828 2.326 9.122 1.00 0.00 H new ATOM 0 HA THR A 29 7.764 2.460 9.211 1.00 0.00 H new ATOM 0 HB THR A 29 7.047 0.300 10.175 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.221 -1.034 8.648 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.856 -1.348 8.777 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.864 0.099 9.077 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.664 -0.120 7.503 1.00 0.00 H new ATOM 444 N LYS A 30 7.914 2.341 6.675 1.00 0.00 N ATOM 445 CA LYS A 30 7.953 2.566 5.235 1.00 0.00 C ATOM 446 C LYS A 30 7.788 1.255 4.474 1.00 0.00 C ATOM 447 O LYS A 30 7.065 1.189 3.479 1.00 0.00 O ATOM 448 CB LYS A 30 9.270 3.236 4.838 1.00 0.00 C ATOM 449 CG LYS A 30 9.280 4.739 5.061 1.00 0.00 C ATOM 450 CD LYS A 30 8.658 5.481 3.890 1.00 0.00 C ATOM 451 CE LYS A 30 8.501 6.964 4.190 1.00 0.00 C ATOM 452 NZ LYS A 30 9.805 7.681 4.138 1.00 0.00 N ATOM 0 H LYS A 30 8.831 2.306 7.121 1.00 0.00 H new ATOM 0 HA LYS A 30 7.124 3.224 4.973 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.083 2.787 5.409 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.469 3.032 3.786 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.734 4.976 5.974 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.305 5.079 5.205 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.280 5.352 3.004 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.683 5.050 3.661 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.813 7.409 3.471 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.056 7.090 5.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.656 8.689 4.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.454 7.273 4.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.218 7.583 3.188 1.00 0.00 H new ATOM 466 N TYR A 31 8.461 0.212 4.948 1.00 0.00 N ATOM 467 CA TYR A 31 8.390 -1.097 4.312 1.00 0.00 C ATOM 468 C TYR A 31 8.115 -2.189 5.341 1.00 0.00 C ATOM 469 O TYR A 31 9.003 -2.625 6.075 1.00 0.00 O ATOM 470 CB TYR A 31 9.693 -1.398 3.569 1.00 0.00 C ATOM 471 CG TYR A 31 10.142 -0.279 2.657 1.00 0.00 C ATOM 472 CD1 TYR A 31 10.718 0.875 3.174 1.00 0.00 C ATOM 473 CD2 TYR A 31 9.992 -0.376 1.279 1.00 0.00 C ATOM 474 CE1 TYR A 31 11.130 1.901 2.344 1.00 0.00 C ATOM 475 CE2 TYR A 31 10.402 0.644 0.442 1.00 0.00 C ATOM 476 CZ TYR A 31 10.970 1.780 0.980 1.00 0.00 C ATOM 477 OH TYR A 31 11.380 2.799 0.150 1.00 0.00 O ATOM 0 H TYR A 31 9.062 0.249 5.771 1.00 0.00 H new ATOM 0 HA TYR A 31 7.567 -1.081 3.597 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.479 -1.599 4.297 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.564 -2.306 2.980 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.846 0.972 4.242 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.547 -1.264 0.855 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.575 2.792 2.762 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.278 0.552 -0.627 1.00 0.00 H new ATOM 0 HH TYR A 31 11.197 2.556 -0.782 1.00 0.00 H new ATOM 487 N PRO A 32 6.854 -2.643 5.398 1.00 0.00 N ATOM 488 CA PRO A 32 6.431 -3.691 6.332 1.00 0.00 C ATOM 489 C PRO A 32 7.010 -5.055 5.975 1.00 0.00 C ATOM 490 O PRO A 32 7.661 -5.212 4.941 1.00 0.00 O ATOM 491 CB PRO A 32 4.907 -3.701 6.187 1.00 0.00 C ATOM 492 CG PRO A 32 4.653 -3.170 4.819 1.00 0.00 C ATOM 493 CD PRO A 32 5.744 -2.169 4.554 1.00 0.00 C ATOM 0 HA PRO A 32 6.775 -3.495 7.348 1.00 0.00 H new ATOM 0 HB2 PRO A 32 4.505 -4.708 6.302 1.00 0.00 H new ATOM 0 HB3 PRO A 32 4.433 -3.080 6.947 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.670 -3.971 4.080 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.671 -2.702 4.758 1.00 0.00 H new ATOM 0 HD2 PRO A 32 6.022 -2.147 3.500 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.437 -1.159 4.824 1.00 0.00 H new ATOM 501 N ASP A 33 6.769 -6.039 6.834 1.00 0.00 N ATOM 502 CA ASP A 33 7.265 -7.391 6.607 1.00 0.00 C ATOM 503 C ASP A 33 6.120 -8.341 6.269 1.00 0.00 C ATOM 504 O ASP A 33 4.979 -8.124 6.677 1.00 0.00 O ATOM 505 CB ASP A 33 8.015 -7.896 7.842 1.00 0.00 C ATOM 506 CG ASP A 33 8.849 -6.811 8.496 1.00 0.00 C ATOM 507 OD1 ASP A 33 9.541 -6.072 7.764 1.00 0.00 O ATOM 508 OD2 ASP A 33 8.809 -6.702 9.739 1.00 0.00 O ATOM 0 H ASP A 33 6.233 -5.926 7.694 1.00 0.00 H new ATOM 0 HA ASP A 33 7.951 -7.362 5.761 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.298 -8.285 8.565 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.662 -8.726 7.557 1.00 0.00 H new ATOM 513 N VAL A 34 6.433 -9.393 5.519 1.00 0.00 N ATOM 514 CA VAL A 34 5.430 -10.376 5.125 1.00 0.00 C ATOM 515 C VAL A 34 4.528 -10.740 6.299 1.00 0.00 C ATOM 516 O VAL A 34 3.310 -10.836 6.152 1.00 0.00 O ATOM 517 CB VAL A 34 6.086 -11.658 4.578 1.00 0.00 C ATOM 518 CG1 VAL A 34 6.982 -12.291 5.632 1.00 0.00 C ATOM 519 CG2 VAL A 34 5.024 -12.640 4.110 1.00 0.00 C ATOM 0 H VAL A 34 7.373 -9.587 5.172 1.00 0.00 H new ATOM 0 HA VAL A 34 4.830 -9.920 4.338 1.00 0.00 H new ATOM 0 HB VAL A 34 6.706 -11.392 3.722 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.437 -13.195 5.228 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.764 -11.587 5.915 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.388 -12.545 6.510 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.504 -13.540 3.727 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.377 -12.902 4.947 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.428 -12.182 3.320 1.00 0.00 H new ATOM 529 N GLY A 35 5.134 -10.943 7.465 1.00 0.00 N ATOM 530 CA GLY A 35 4.370 -11.294 8.647 1.00 0.00 C ATOM 531 C GLY A 35 3.298 -10.273 8.970 1.00 0.00 C ATOM 532 O GLY A 35 2.169 -10.631 9.309 1.00 0.00 O ATOM 0 H GLY A 35 6.141 -10.870 7.612 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.906 -12.269 8.499 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.045 -11.388 9.497 1.00 0.00 H new ATOM 536 N THR A 36 3.650 -8.995 8.865 1.00 0.00 N ATOM 537 CA THR A 36 2.710 -7.918 9.151 1.00 0.00 C ATOM 538 C THR A 36 1.666 -7.791 8.047 1.00 0.00 C ATOM 539 O THR A 36 0.481 -7.600 8.320 1.00 0.00 O ATOM 540 CB THR A 36 3.435 -6.568 9.314 1.00 0.00 C ATOM 541 OG1 THR A 36 4.326 -6.623 10.433 1.00 0.00 O ATOM 542 CG2 THR A 36 2.436 -5.437 9.508 1.00 0.00 C ATOM 0 H THR A 36 4.579 -8.681 8.584 1.00 0.00 H new ATOM 0 HA THR A 36 2.215 -8.172 10.088 1.00 0.00 H new ATOM 0 HB THR A 36 4.006 -6.375 8.406 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.784 -5.762 10.529 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.971 -4.494 9.621 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.779 -5.379 8.641 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.842 -5.626 10.402 1.00 0.00 H new ATOM 550 N ARG A 37 2.114 -7.900 6.801 1.00 0.00 N ATOM 551 CA ARG A 37 1.218 -7.797 5.655 1.00 0.00 C ATOM 552 C ARG A 37 0.080 -8.808 5.763 1.00 0.00 C ATOM 553 O ARG A 37 -1.094 -8.441 5.734 1.00 0.00 O ATOM 554 CB ARG A 37 1.991 -8.019 4.354 1.00 0.00 C ATOM 555 CG ARG A 37 2.785 -6.804 3.903 1.00 0.00 C ATOM 556 CD ARG A 37 2.980 -6.795 2.395 1.00 0.00 C ATOM 557 NE ARG A 37 4.082 -7.660 1.980 1.00 0.00 N ATOM 558 CZ ARG A 37 4.167 -8.216 0.776 1.00 0.00 C ATOM 559 NH1 ARG A 37 3.221 -7.997 -0.127 1.00 0.00 N ATOM 560 NH2 ARG A 37 5.200 -8.991 0.474 1.00 0.00 N ATOM 0 H ARG A 37 3.092 -8.060 6.559 1.00 0.00 H new ATOM 0 HA ARG A 37 0.791 -6.794 5.648 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.672 -8.860 4.485 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.290 -8.297 3.567 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.267 -5.895 4.210 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.757 -6.799 4.397 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.061 -7.121 1.909 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.174 -5.776 2.061 1.00 0.00 H new ATOM 0 HE ARG A 37 4.827 -7.847 2.651 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.426 -7.401 0.102 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.289 -8.425 -1.050 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.930 -9.161 1.166 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.265 -9.417 -0.450 1.00 0.00 H new ATOM 574 N GLU A 38 0.438 -10.083 5.885 1.00 0.00 N ATOM 575 CA GLU A 38 -0.553 -11.146 5.995 1.00 0.00 C ATOM 576 C GLU A 38 -1.646 -10.771 6.992 1.00 0.00 C ATOM 577 O GLU A 38 -2.834 -10.826 6.676 1.00 0.00 O ATOM 578 CB GLU A 38 0.115 -12.455 6.423 1.00 0.00 C ATOM 579 CG GLU A 38 0.614 -13.292 5.258 1.00 0.00 C ATOM 580 CD GLU A 38 0.621 -14.777 5.567 1.00 0.00 C ATOM 581 OE1 GLU A 38 -0.444 -15.309 5.946 1.00 0.00 O ATOM 582 OE2 GLU A 38 1.691 -15.406 5.430 1.00 0.00 O ATOM 0 H GLU A 38 1.406 -10.404 5.910 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.010 -11.283 5.015 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.953 -12.227 7.081 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.596 -13.043 7.004 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.016 -13.109 4.388 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.623 -12.975 4.994 1.00 0.00 H new ATOM 589 N GLN A 39 -1.234 -10.390 8.197 1.00 0.00 N ATOM 590 CA GLN A 39 -2.177 -10.007 9.241 1.00 0.00 C ATOM 591 C GLN A 39 -3.014 -8.809 8.805 1.00 0.00 C ATOM 592 O GLN A 39 -4.244 -8.867 8.797 1.00 0.00 O ATOM 593 CB GLN A 39 -1.432 -9.680 10.536 1.00 0.00 C ATOM 594 CG GLN A 39 -1.178 -10.894 11.415 1.00 0.00 C ATOM 595 CD GLN A 39 -0.921 -10.523 12.862 1.00 0.00 C ATOM 596 OE1 GLN A 39 -1.684 -9.769 13.466 1.00 0.00 O ATOM 597 NE2 GLN A 39 0.157 -11.053 13.427 1.00 0.00 N ATOM 0 H GLN A 39 -0.254 -10.338 8.474 1.00 0.00 H new ATOM 0 HA GLN A 39 -2.846 -10.849 9.418 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.478 -9.215 10.289 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.007 -8.947 11.101 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.038 -11.562 11.362 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.321 -11.446 11.028 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.762 -11.673 12.889 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.380 -10.840 14.399 1.00 0.00 H new ATOM 606 N LEU A 40 -2.340 -7.722 8.444 1.00 0.00 N ATOM 607 CA LEU A 40 -3.021 -6.509 8.007 1.00 0.00 C ATOM 608 C LEU A 40 -4.126 -6.835 7.007 1.00 0.00 C ATOM 609 O LEU A 40 -5.259 -6.375 7.147 1.00 0.00 O ATOM 610 CB LEU A 40 -2.020 -5.536 7.379 1.00 0.00 C ATOM 611 CG LEU A 40 -2.520 -4.108 7.160 1.00 0.00 C ATOM 612 CD1 LEU A 40 -2.315 -3.272 8.414 1.00 0.00 C ATOM 613 CD2 LEU A 40 -1.814 -3.473 5.971 1.00 0.00 C ATOM 0 H LEU A 40 -1.322 -7.656 8.446 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.474 -6.041 8.881 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.135 -5.496 8.014 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.705 -5.941 6.417 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.588 -4.146 6.945 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.677 -2.259 8.239 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.867 -3.717 9.242 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.254 -3.241 8.661 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.182 -2.457 5.830 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.740 -3.447 6.157 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.013 -4.059 5.074 1.00 0.00 H new ATOM 625 N ALA A 41 -3.788 -7.633 5.999 1.00 0.00 N ATOM 626 CA ALA A 41 -4.753 -8.024 4.978 1.00 0.00 C ATOM 627 C ALA A 41 -6.042 -8.537 5.610 1.00 0.00 C ATOM 628 O ALA A 41 -7.099 -7.919 5.476 1.00 0.00 O ATOM 629 CB ALA A 41 -4.153 -9.081 4.063 1.00 0.00 C ATOM 0 H ALA A 41 -2.854 -8.021 5.868 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.996 -7.142 4.385 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.884 -9.364 3.306 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.264 -8.679 3.577 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.881 -9.958 4.650 1.00 0.00 H new ATOM 635 N ARG A 42 -5.949 -9.671 6.296 1.00 0.00 N ATOM 636 CA ARG A 42 -7.109 -10.269 6.946 1.00 0.00 C ATOM 637 C ARG A 42 -7.826 -9.247 7.824 1.00 0.00 C ATOM 638 O ARG A 42 -9.053 -9.251 7.924 1.00 0.00 O ATOM 639 CB ARG A 42 -6.684 -11.472 7.789 1.00 0.00 C ATOM 640 CG ARG A 42 -6.539 -12.756 6.988 1.00 0.00 C ATOM 641 CD ARG A 42 -6.833 -13.981 7.840 1.00 0.00 C ATOM 642 NE ARG A 42 -5.788 -14.223 8.831 1.00 0.00 N ATOM 643 CZ ARG A 42 -4.653 -14.858 8.561 1.00 0.00 C ATOM 644 NH1 ARG A 42 -4.418 -15.312 7.338 1.00 0.00 N ATOM 645 NH2 ARG A 42 -3.750 -15.040 9.517 1.00 0.00 N ATOM 0 H ARG A 42 -5.082 -10.195 6.416 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.797 -10.603 6.170 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.734 -11.247 8.275 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.417 -11.628 8.580 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -7.218 -12.733 6.136 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.527 -12.824 6.588 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -7.789 -13.849 8.346 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -6.931 -14.855 7.196 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.938 -13.886 9.782 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -5.110 -15.174 6.601 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -3.545 -15.799 7.134 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.928 -14.692 10.459 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.879 -15.528 9.309 1.00 0.00 H new ATOM 659 N LYS A 43 -7.053 -8.373 8.459 1.00 0.00 N ATOM 660 CA LYS A 43 -7.612 -7.345 9.327 1.00 0.00 C ATOM 661 C LYS A 43 -8.473 -6.369 8.531 1.00 0.00 C ATOM 662 O LYS A 43 -9.553 -5.976 8.972 1.00 0.00 O ATOM 663 CB LYS A 43 -6.492 -6.587 10.043 1.00 0.00 C ATOM 664 CG LYS A 43 -6.950 -5.290 10.688 1.00 0.00 C ATOM 665 CD LYS A 43 -7.940 -5.546 11.812 1.00 0.00 C ATOM 666 CE LYS A 43 -8.354 -4.252 12.495 1.00 0.00 C ATOM 667 NZ LYS A 43 -9.552 -3.644 11.851 1.00 0.00 N ATOM 0 H LYS A 43 -6.036 -8.357 8.388 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.242 -7.836 10.069 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.061 -7.231 10.809 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -5.699 -6.367 9.328 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.086 -4.752 11.078 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.410 -4.651 9.935 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.822 -6.047 11.414 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -7.494 -6.219 12.545 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.567 -4.448 13.546 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.526 -3.544 12.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.803 -2.764 12.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -9.341 -3.434 10.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -10.349 -4.310 11.903 1.00 0.00 H new ATOM 681 N VAL A 44 -7.987 -5.982 7.356 1.00 0.00 N ATOM 682 CA VAL A 44 -8.713 -5.054 6.497 1.00 0.00 C ATOM 683 C VAL A 44 -9.537 -5.800 5.454 1.00 0.00 C ATOM 684 O VAL A 44 -10.094 -5.195 4.537 1.00 0.00 O ATOM 685 CB VAL A 44 -7.754 -4.085 5.780 1.00 0.00 C ATOM 686 CG1 VAL A 44 -6.987 -3.247 6.791 1.00 0.00 C ATOM 687 CG2 VAL A 44 -6.800 -4.852 4.877 1.00 0.00 C ATOM 0 H VAL A 44 -7.094 -6.297 6.977 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.380 -4.482 7.142 1.00 0.00 H new ATOM 0 HB VAL A 44 -8.343 -3.411 5.159 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.315 -2.569 6.266 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.689 -2.669 7.392 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.407 -3.902 7.441 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -6.130 -4.152 4.378 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -6.215 -5.551 5.475 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -7.371 -5.403 4.130 1.00 0.00 H new ATOM 697 N HIS A 45 -9.612 -7.120 5.600 1.00 0.00 N ATOM 698 CA HIS A 45 -10.370 -7.950 4.671 1.00 0.00 C ATOM 699 C HIS A 45 -9.871 -7.761 3.242 1.00 0.00 C ATOM 700 O HIS A 45 -10.662 -7.571 2.317 1.00 0.00 O ATOM 701 CB HIS A 45 -11.859 -7.614 4.752 1.00 0.00 C ATOM 702 CG HIS A 45 -12.539 -8.192 5.956 1.00 0.00 C ATOM 703 ND1 HIS A 45 -13.742 -8.863 5.891 1.00 0.00 N ATOM 704 CD2 HIS A 45 -12.176 -8.197 7.260 1.00 0.00 C ATOM 705 CE1 HIS A 45 -14.090 -9.254 7.104 1.00 0.00 C ATOM 706 NE2 HIS A 45 -13.157 -8.863 7.952 1.00 0.00 N ATOM 0 H HIS A 45 -9.157 -7.637 6.353 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.225 -8.993 4.953 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.979 -6.531 4.762 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.355 -7.981 3.854 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -11.282 -7.759 7.678 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -14.986 -9.801 7.359 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.164 -9.029 8.958 1.00 0.00 H new ATOM 715 N LEU A 46 -8.555 -7.812 3.068 1.00 0.00 N ATOM 716 CA LEU A 46 -7.950 -7.646 1.751 1.00 0.00 C ATOM 717 C LEU A 46 -6.891 -8.714 1.499 1.00 0.00 C ATOM 718 O LEU A 46 -6.598 -9.530 2.373 1.00 0.00 O ATOM 719 CB LEU A 46 -7.326 -6.254 1.627 1.00 0.00 C ATOM 720 CG LEU A 46 -8.290 -5.074 1.745 1.00 0.00 C ATOM 721 CD1 LEU A 46 -7.521 -3.769 1.889 1.00 0.00 C ATOM 722 CD2 LEU A 46 -9.217 -5.019 0.540 1.00 0.00 C ATOM 0 H LEU A 46 -7.886 -7.967 3.822 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.734 -7.755 1.002 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.561 -6.151 2.397 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.820 -6.189 0.664 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.898 -5.214 2.639 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -8.224 -2.940 1.972 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.900 -3.809 2.784 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.887 -3.622 1.014 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.896 -4.173 0.642 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.626 -4.903 -0.369 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.794 -5.942 0.482 1.00 0.00 H new ATOM 734 N ARG A 47 -6.319 -8.702 0.299 1.00 0.00 N ATOM 735 CA ARG A 47 -5.292 -9.670 -0.067 1.00 0.00 C ATOM 736 C ARG A 47 -3.902 -9.049 0.029 1.00 0.00 C ATOM 737 O ARG A 47 -3.681 -7.926 -0.423 1.00 0.00 O ATOM 738 CB ARG A 47 -5.534 -10.190 -1.486 1.00 0.00 C ATOM 739 CG ARG A 47 -6.634 -11.235 -1.572 1.00 0.00 C ATOM 740 CD ARG A 47 -6.642 -11.924 -2.927 1.00 0.00 C ATOM 741 NE ARG A 47 -7.837 -12.743 -3.118 1.00 0.00 N ATOM 742 CZ ARG A 47 -7.944 -13.680 -4.053 1.00 0.00 C ATOM 743 NH1 ARG A 47 -6.933 -13.917 -4.878 1.00 0.00 N ATOM 744 NH2 ARG A 47 -9.063 -14.383 -4.165 1.00 0.00 N ATOM 0 H ARG A 47 -6.549 -8.033 -0.436 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.348 -10.504 0.632 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.790 -9.351 -2.133 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.608 -10.617 -1.870 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.495 -11.977 -0.786 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.601 -10.763 -1.397 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -6.587 -11.174 -3.716 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.755 -12.550 -3.021 1.00 0.00 H new ATOM 0 HE ARG A 47 -8.633 -12.586 -2.499 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.070 -13.379 -4.795 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.018 -14.637 -5.595 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -9.843 -14.204 -3.532 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -9.144 -15.102 -4.884 1.00 0.00 H new ATOM 758 N GLU A 48 -2.969 -9.789 0.620 1.00 0.00 N ATOM 759 CA GLU A 48 -1.600 -9.310 0.776 1.00 0.00 C ATOM 760 C GLU A 48 -1.164 -8.504 -0.444 1.00 0.00 C ATOM 761 O GLU A 48 -0.699 -7.371 -0.318 1.00 0.00 O ATOM 762 CB GLU A 48 -0.646 -10.486 0.991 1.00 0.00 C ATOM 763 CG GLU A 48 -0.967 -11.313 2.225 1.00 0.00 C ATOM 764 CD GLU A 48 -2.056 -12.338 1.973 1.00 0.00 C ATOM 765 OE1 GLU A 48 -2.222 -12.754 0.808 1.00 0.00 O ATOM 766 OE2 GLU A 48 -2.743 -12.723 2.943 1.00 0.00 O ATOM 0 H GLU A 48 -3.136 -10.721 0.998 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.567 -8.660 1.651 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.675 -11.132 0.113 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.372 -10.106 1.073 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.064 -11.823 2.561 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.278 -10.649 3.032 1.00 0.00 H new ATOM 773 N GLU A 49 -1.317 -9.097 -1.624 1.00 0.00 N ATOM 774 CA GLU A 49 -0.937 -8.434 -2.866 1.00 0.00 C ATOM 775 C GLU A 49 -1.504 -7.019 -2.923 1.00 0.00 C ATOM 776 O GLU A 49 -0.778 -6.056 -3.172 1.00 0.00 O ATOM 777 CB GLU A 49 -1.428 -9.241 -4.071 1.00 0.00 C ATOM 778 CG GLU A 49 -0.834 -8.783 -5.392 1.00 0.00 C ATOM 779 CD GLU A 49 -1.067 -9.778 -6.512 1.00 0.00 C ATOM 780 OE1 GLU A 49 -0.261 -10.722 -6.646 1.00 0.00 O ATOM 781 OE2 GLU A 49 -2.058 -9.612 -7.255 1.00 0.00 O ATOM 0 H GLU A 49 -1.701 -10.034 -1.746 1.00 0.00 H new ATOM 0 HA GLU A 49 0.151 -8.372 -2.897 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.184 -10.292 -3.918 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -2.514 -9.171 -4.127 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.269 -7.822 -5.668 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.237 -8.624 -5.269 1.00 0.00 H new ATOM 788 N LYS A 50 -2.807 -6.899 -2.691 1.00 0.00 N ATOM 789 CA LYS A 50 -3.473 -5.603 -2.714 1.00 0.00 C ATOM 790 C LYS A 50 -2.841 -4.648 -1.706 1.00 0.00 C ATOM 791 O LYS A 50 -2.534 -3.501 -2.031 1.00 0.00 O ATOM 792 CB LYS A 50 -4.965 -5.767 -2.411 1.00 0.00 C ATOM 793 CG LYS A 50 -5.776 -6.256 -3.599 1.00 0.00 C ATOM 794 CD LYS A 50 -6.303 -5.098 -4.429 1.00 0.00 C ATOM 795 CE LYS A 50 -6.713 -5.552 -5.821 1.00 0.00 C ATOM 796 NZ LYS A 50 -6.880 -4.402 -6.753 1.00 0.00 N ATOM 0 H LYS A 50 -3.423 -7.685 -2.485 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.355 -5.180 -3.712 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.085 -6.469 -1.586 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.367 -4.811 -2.076 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.157 -6.900 -4.223 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.611 -6.862 -3.246 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.158 -4.647 -3.925 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.537 -4.327 -4.508 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -5.960 -6.234 -6.217 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.648 -6.109 -5.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -7.160 -4.753 -7.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.616 -3.764 -6.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -5.981 -3.885 -6.831 1.00 0.00 H new ATOM 810 N VAL A 51 -2.648 -5.129 -0.482 1.00 0.00 N ATOM 811 CA VAL A 51 -2.050 -4.319 0.572 1.00 0.00 C ATOM 812 C VAL A 51 -0.773 -3.643 0.088 1.00 0.00 C ATOM 813 O VAL A 51 -0.599 -2.435 0.249 1.00 0.00 O ATOM 814 CB VAL A 51 -1.729 -5.167 1.817 1.00 0.00 C ATOM 815 CG1 VAL A 51 -1.046 -4.319 2.879 1.00 0.00 C ATOM 816 CG2 VAL A 51 -2.995 -5.807 2.367 1.00 0.00 C ATOM 0 H VAL A 51 -2.897 -6.076 -0.196 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.782 -3.557 0.839 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.044 -5.963 1.526 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.827 -4.935 3.751 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -0.117 -3.913 2.479 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.704 -3.500 3.169 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.749 -6.402 3.246 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.706 -5.028 2.643 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.438 -6.450 1.606 1.00 0.00 H new ATOM 826 N GLU A 52 0.118 -4.430 -0.507 1.00 0.00 N ATOM 827 CA GLU A 52 1.380 -3.905 -1.015 1.00 0.00 C ATOM 828 C GLU A 52 1.138 -2.814 -2.053 1.00 0.00 C ATOM 829 O GLU A 52 1.789 -1.769 -2.036 1.00 0.00 O ATOM 830 CB GLU A 52 2.216 -5.031 -1.628 1.00 0.00 C ATOM 831 CG GLU A 52 3.556 -4.567 -2.173 1.00 0.00 C ATOM 832 CD GLU A 52 4.245 -5.628 -3.010 1.00 0.00 C ATOM 833 OE1 GLU A 52 4.192 -6.815 -2.625 1.00 0.00 O ATOM 834 OE2 GLU A 52 4.836 -5.270 -4.050 1.00 0.00 O ATOM 0 H GLU A 52 -0.010 -5.432 -0.649 1.00 0.00 H new ATOM 0 HA GLU A 52 1.926 -3.470 -0.178 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.387 -5.798 -0.873 1.00 0.00 H new ATOM 0 HB3 GLU A 52 1.648 -5.497 -2.433 1.00 0.00 H new ATOM 0 HG2 GLU A 52 3.408 -3.672 -2.778 1.00 0.00 H new ATOM 0 HG3 GLU A 52 4.204 -4.287 -1.343 1.00 0.00 H new ATOM 841 N VAL A 53 0.197 -3.064 -2.958 1.00 0.00 N ATOM 842 CA VAL A 53 -0.133 -2.104 -4.004 1.00 0.00 C ATOM 843 C VAL A 53 -0.293 -0.700 -3.431 1.00 0.00 C ATOM 844 O VAL A 53 0.429 0.222 -3.811 1.00 0.00 O ATOM 845 CB VAL A 53 -1.429 -2.497 -4.739 1.00 0.00 C ATOM 846 CG1 VAL A 53 -1.781 -1.458 -5.792 1.00 0.00 C ATOM 847 CG2 VAL A 53 -1.289 -3.876 -5.364 1.00 0.00 C ATOM 0 H VAL A 53 -0.350 -3.924 -2.988 1.00 0.00 H new ATOM 0 HA VAL A 53 0.695 -2.112 -4.713 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.242 -2.533 -4.013 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -2.699 -1.752 -6.301 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.926 -0.489 -5.313 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.971 -1.387 -6.518 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -2.213 -4.138 -5.879 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.465 -3.870 -6.078 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -1.088 -4.610 -4.584 1.00 0.00 H new ATOM 857 N TRP A 54 -1.242 -0.546 -2.515 1.00 0.00 N ATOM 858 CA TRP A 54 -1.496 0.747 -1.888 1.00 0.00 C ATOM 859 C TRP A 54 -0.190 1.416 -1.473 1.00 0.00 C ATOM 860 O TRP A 54 0.071 2.565 -1.832 1.00 0.00 O ATOM 861 CB TRP A 54 -2.406 0.576 -0.670 1.00 0.00 C ATOM 862 CG TRP A 54 -2.908 1.875 -0.117 1.00 0.00 C ATOM 863 CD1 TRP A 54 -4.028 2.553 -0.505 1.00 0.00 C ATOM 864 CD2 TRP A 54 -2.305 2.654 0.923 1.00 0.00 C ATOM 865 NE1 TRP A 54 -4.159 3.706 0.231 1.00 0.00 N ATOM 866 CE2 TRP A 54 -3.115 3.791 1.114 1.00 0.00 C ATOM 867 CE3 TRP A 54 -1.162 2.501 1.712 1.00 0.00 C ATOM 868 CZ2 TRP A 54 -2.815 4.766 2.061 1.00 0.00 C ATOM 869 CZ3 TRP A 54 -0.866 3.470 2.651 1.00 0.00 C ATOM 870 CH2 TRP A 54 -1.690 4.591 2.820 1.00 0.00 C ATOM 0 H TRP A 54 -1.848 -1.299 -2.190 1.00 0.00 H new ATOM 0 HA TRP A 54 -1.994 1.386 -2.618 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -3.257 -0.046 -0.946 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -1.861 0.044 0.110 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.711 2.230 -1.277 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -4.911 4.388 0.135 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.521 1.640 1.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -3.448 5.631 2.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.016 3.362 3.265 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.432 5.331 3.563 1.00 0.00 H new ATOM 881 N PHE A 55 0.627 0.692 -0.715 1.00 0.00 N ATOM 882 CA PHE A 55 1.905 1.217 -0.251 1.00 0.00 C ATOM 883 C PHE A 55 2.720 1.773 -1.415 1.00 0.00 C ATOM 884 O PHE A 55 3.276 2.868 -1.333 1.00 0.00 O ATOM 885 CB PHE A 55 2.699 0.124 0.467 1.00 0.00 C ATOM 886 CG PHE A 55 2.357 -0.008 1.923 1.00 0.00 C ATOM 887 CD1 PHE A 55 1.052 -0.246 2.323 1.00 0.00 C ATOM 888 CD2 PHE A 55 3.340 0.107 2.893 1.00 0.00 C ATOM 889 CE1 PHE A 55 0.733 -0.368 3.662 1.00 0.00 C ATOM 890 CE2 PHE A 55 3.027 -0.015 4.234 1.00 0.00 C ATOM 891 CZ PHE A 55 1.722 -0.251 4.619 1.00 0.00 C ATOM 0 H PHE A 55 0.426 -0.260 -0.409 1.00 0.00 H new ATOM 0 HA PHE A 55 1.704 2.029 0.448 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.518 -0.830 -0.028 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.764 0.337 0.370 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.274 -0.337 1.579 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.362 0.294 2.598 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.288 -0.555 3.960 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.803 0.074 4.980 1.00 0.00 H new ATOM 0 HZ PHE A 55 1.475 -0.344 5.666 1.00 0.00 H new ATOM 901 N LYS A 56 2.788 1.008 -2.500 1.00 0.00 N ATOM 902 CA LYS A 56 3.534 1.422 -3.683 1.00 0.00 C ATOM 903 C LYS A 56 2.976 2.723 -4.250 1.00 0.00 C ATOM 904 O LYS A 56 3.728 3.634 -4.593 1.00 0.00 O ATOM 905 CB LYS A 56 3.486 0.326 -4.750 1.00 0.00 C ATOM 906 CG LYS A 56 4.363 -0.872 -4.431 1.00 0.00 C ATOM 907 CD LYS A 56 3.825 -2.143 -5.068 1.00 0.00 C ATOM 908 CE LYS A 56 4.238 -2.252 -6.528 1.00 0.00 C ATOM 909 NZ LYS A 56 5.705 -2.461 -6.675 1.00 0.00 N ATOM 0 H LYS A 56 2.335 0.098 -2.584 1.00 0.00 H new ATOM 0 HA LYS A 56 4.570 1.589 -3.389 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.456 -0.010 -4.868 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.795 0.748 -5.706 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.377 -0.687 -4.786 1.00 0.00 H new ATOM 0 HG3 LYS A 56 4.423 -1.003 -3.351 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.192 -3.010 -4.519 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.738 -2.156 -4.994 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.705 -3.080 -6.996 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.946 -1.345 -7.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 5.905 -2.877 -7.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 6.196 -1.548 -6.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 6.040 -3.105 -5.930 1.00 0.00 H new ATOM 923 N ASN A 57 1.653 2.803 -4.345 1.00 0.00 N ATOM 924 CA ASN A 57 0.995 3.994 -4.870 1.00 0.00 C ATOM 925 C ASN A 57 1.328 5.218 -4.022 1.00 0.00 C ATOM 926 O ASN A 57 1.732 6.256 -4.545 1.00 0.00 O ATOM 927 CB ASN A 57 -0.521 3.787 -4.914 1.00 0.00 C ATOM 928 CG ASN A 57 -0.913 2.550 -5.699 1.00 0.00 C ATOM 929 OD1 ASN A 57 -0.132 2.036 -6.500 1.00 0.00 O ATOM 930 ND2 ASN A 57 -2.129 2.067 -5.472 1.00 0.00 N ATOM 0 H ASN A 57 1.015 2.058 -4.065 1.00 0.00 H new ATOM 0 HA ASN A 57 1.361 4.165 -5.882 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.903 3.705 -3.897 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.992 4.662 -5.362 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.449 1.237 -5.971 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.743 2.526 -4.799 1.00 0.00 H new ATOM 937 N ARG A 58 1.155 5.087 -2.711 1.00 0.00 N ATOM 938 CA ARG A 58 1.437 6.183 -1.790 1.00 0.00 C ATOM 939 C ARG A 58 2.917 6.553 -1.823 1.00 0.00 C ATOM 940 O ARG A 58 3.275 7.692 -2.123 1.00 0.00 O ATOM 941 CB ARG A 58 1.027 5.799 -0.367 1.00 0.00 C ATOM 942 CG ARG A 58 -0.435 6.075 -0.059 1.00 0.00 C ATOM 943 CD ARG A 58 -0.732 7.567 -0.060 1.00 0.00 C ATOM 944 NE ARG A 58 -1.112 8.049 -1.385 1.00 0.00 N ATOM 945 CZ ARG A 58 -2.347 7.973 -1.868 1.00 0.00 C ATOM 946 NH1 ARG A 58 -3.316 7.438 -1.139 1.00 0.00 N ATOM 947 NH2 ARG A 58 -2.614 8.433 -3.084 1.00 0.00 N ATOM 0 H ARG A 58 0.821 4.234 -2.262 1.00 0.00 H new ATOM 0 HA ARG A 58 0.857 7.050 -2.106 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.228 4.739 -0.214 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.648 6.347 0.341 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -1.064 5.577 -0.797 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.689 5.653 0.913 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -1.535 7.777 0.646 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.147 8.112 0.286 1.00 0.00 H new ATOM 0 HE ARG A 58 -0.390 8.467 -1.972 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -3.114 7.083 -0.204 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -4.263 7.381 -1.513 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.871 8.845 -3.648 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -3.563 8.374 -3.455 1.00 0.00 H new