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 Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -1.29! K(o=-1.3!,f=-2) USER MOD Single : A 27 GLN : amide:sc= -0.128 K(o=-0.13,f=-2!) USER MOD Single : A 29 SER OG : rot -81:sc= 0.206 USER MOD Single : A 32 ASN : amide:sc= -0.421 K(o=-0.42,f=-2.1!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0.777 K(o=0.78,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.0901 K(o=-0.09,f=-2.2!) USER MOD Single : A 48 THR OG1 : rot -57:sc= 1.31 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.764 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 258 N THR A 19 7.570 -6.080 -7.182 1.00 0.00 N ATOM 259 CA THR A 19 6.987 -5.825 -8.493 1.00 0.00 C ATOM 260 C THR A 19 5.705 -5.008 -8.376 1.00 0.00 C ATOM 261 O THR A 19 4.984 -5.105 -7.383 1.00 0.00 O ATOM 262 CB THR A 19 6.677 -7.140 -9.235 1.00 0.00 C ATOM 263 OG1 THR A 19 6.151 -6.855 -10.536 1.00 0.00 O ATOM 264 CG2 THR A 19 5.681 -7.982 -8.452 1.00 0.00 C ATOM 0 HA THR A 19 7.725 -5.259 -9.062 1.00 0.00 H new ATOM 0 HB THR A 19 7.605 -7.704 -9.334 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.958 -7.695 -11.002 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.478 -8.905 -8.996 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.097 -8.221 -7.473 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.753 -7.424 -8.325 1.00 0.00 H new ATOM 272 N ALA A 20 5.427 -4.202 -9.396 1.00 0.00 N ATOM 273 CA ALA A 20 4.231 -3.370 -9.408 1.00 0.00 C ATOM 274 C ALA A 20 3.025 -4.134 -8.872 1.00 0.00 C ATOM 275 O ALA A 20 2.398 -3.719 -7.898 1.00 0.00 O ATOM 276 CB ALA A 20 3.955 -2.863 -10.815 1.00 0.00 C ATOM 0 H ALA A 20 6.014 -4.108 -10.225 1.00 0.00 H new ATOM 0 HA ALA A 20 4.406 -2.516 -8.754 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.059 -2.243 -10.809 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.803 -2.272 -11.162 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.805 -3.710 -11.484 1.00 0.00 H new ATOM 282 N GLU A 21 2.706 -5.253 -9.516 1.00 0.00 N ATOM 283 CA GLU A 21 1.573 -6.074 -9.104 1.00 0.00 C ATOM 284 C GLU A 21 1.537 -6.229 -7.586 1.00 0.00 C ATOM 285 O GLU A 21 0.520 -5.958 -6.949 1.00 0.00 O ATOM 286 CB GLU A 21 1.644 -7.450 -9.768 1.00 0.00 C ATOM 287 CG GLU A 21 0.293 -8.133 -9.901 1.00 0.00 C ATOM 288 CD GLU A 21 0.412 -9.589 -10.308 1.00 0.00 C ATOM 289 OE1 GLU A 21 1.141 -10.337 -9.623 1.00 0.00 O ATOM 290 OE2 GLU A 21 -0.222 -9.979 -11.309 1.00 0.00 O ATOM 0 H GLU A 21 3.215 -5.611 -10.324 1.00 0.00 H new ATOM 0 HA GLU A 21 0.659 -5.573 -9.422 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.087 -7.344 -10.758 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.309 -8.090 -9.188 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.238 -8.068 -8.951 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.307 -7.601 -10.639 1.00 0.00 H new ATOM 297 N GLN A 22 2.655 -6.669 -7.016 1.00 0.00 N ATOM 298 CA GLN A 22 2.751 -6.862 -5.574 1.00 0.00 C ATOM 299 C GLN A 22 2.423 -5.572 -4.829 1.00 0.00 C ATOM 300 O GLN A 22 1.661 -5.579 -3.861 1.00 0.00 O ATOM 301 CB GLN A 22 4.153 -7.342 -5.195 1.00 0.00 C ATOM 302 CG GLN A 22 4.409 -8.801 -5.535 1.00 0.00 C ATOM 303 CD GLN A 22 5.783 -9.270 -5.097 1.00 0.00 C ATOM 304 OE1 GLN A 22 6.720 -8.477 -4.998 1.00 0.00 O ATOM 305 NE2 GLN A 22 5.909 -10.565 -4.831 1.00 0.00 N ATOM 0 H GLN A 22 3.506 -6.898 -7.530 1.00 0.00 H new ATOM 0 HA GLN A 22 2.024 -7.621 -5.285 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.890 -6.724 -5.707 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.301 -7.195 -4.125 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.649 -9.420 -5.058 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.307 -8.943 -6.611 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.105 -11.186 -4.927 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.809 -10.939 -4.531 1.00 0.00 H new ATOM 314 N LEU A 23 3.002 -4.468 -5.285 1.00 0.00 N ATOM 315 CA LEU A 23 2.772 -3.169 -4.662 1.00 0.00 C ATOM 316 C LEU A 23 1.300 -2.779 -4.744 1.00 0.00 C ATOM 317 O LEU A 23 0.634 -2.610 -3.723 1.00 0.00 O ATOM 318 CB LEU A 23 3.634 -2.099 -5.333 1.00 0.00 C ATOM 319 CG LEU A 23 5.085 -2.011 -4.860 1.00 0.00 C ATOM 320 CD1 LEU A 23 5.837 -0.943 -5.640 1.00 0.00 C ATOM 321 CD2 LEU A 23 5.143 -1.723 -3.367 1.00 0.00 C ATOM 0 H LEU A 23 3.635 -4.446 -6.085 1.00 0.00 H new ATOM 0 HA LEU A 23 3.051 -3.243 -3.611 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.634 -2.282 -6.407 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.162 -1.129 -5.175 1.00 0.00 H new ATOM 0 HG LEU A 23 5.565 -2.972 -5.043 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.868 -0.895 -5.290 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.826 -1.192 -6.701 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.357 0.024 -5.489 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.184 -1.664 -3.048 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.645 -0.776 -3.160 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.642 -2.523 -2.822 1.00 0.00 H new ATOM 333 N ARG A 24 0.798 -2.638 -5.967 1.00 0.00 N ATOM 334 CA ARG A 24 -0.595 -2.269 -6.183 1.00 0.00 C ATOM 335 C ARG A 24 -1.492 -2.876 -5.107 1.00 0.00 C ATOM 336 O ARG A 24 -2.423 -2.231 -4.624 1.00 0.00 O ATOM 337 CB ARG A 24 -1.059 -2.729 -7.567 1.00 0.00 C ATOM 338 CG ARG A 24 -2.549 -2.548 -7.801 1.00 0.00 C ATOM 339 CD ARG A 24 -2.947 -2.968 -9.208 1.00 0.00 C ATOM 340 NE ARG A 24 -4.230 -2.396 -9.608 1.00 0.00 N ATOM 341 CZ ARG A 24 -4.715 -2.470 -10.842 1.00 0.00 C ATOM 342 NH1 ARG A 24 -4.027 -3.090 -11.792 1.00 0.00 N ATOM 343 NH2 ARG A 24 -5.890 -1.925 -11.129 1.00 0.00 N ATOM 0 H ARG A 24 1.336 -2.774 -6.823 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.669 -1.183 -6.124 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.510 -2.174 -8.328 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.805 -3.781 -7.695 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.107 -3.137 -7.073 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.819 -1.504 -7.641 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.176 -2.655 -9.912 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.003 -4.055 -9.259 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.784 -1.913 -8.901 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.124 -3.511 -11.575 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.401 -3.146 -12.739 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.422 -1.448 -10.401 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.261 -1.983 -12.077 1.00 0.00 H new ATOM 357 N VAL A 25 -1.205 -4.120 -4.738 1.00 0.00 N ATOM 358 CA VAL A 25 -1.984 -4.813 -3.719 1.00 0.00 C ATOM 359 C VAL A 25 -1.633 -4.312 -2.323 1.00 0.00 C ATOM 360 O VAL A 25 -2.478 -3.757 -1.620 1.00 0.00 O ATOM 361 CB VAL A 25 -1.756 -6.336 -3.778 1.00 0.00 C ATOM 362 CG1 VAL A 25 -2.535 -7.036 -2.675 1.00 0.00 C ATOM 363 CG2 VAL A 25 -2.146 -6.879 -5.145 1.00 0.00 C ATOM 0 H VAL A 25 -0.439 -4.668 -5.129 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.033 -4.601 -3.924 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.696 -6.534 -3.622 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.362 -8.111 -2.733 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.203 -6.667 -1.705 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.599 -6.833 -2.796 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.979 -7.956 -5.170 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.199 -6.671 -5.332 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.539 -6.400 -5.913 1.00 0.00 H new ATOM 373 N LEU A 26 -0.381 -4.511 -1.926 1.00 0.00 N ATOM 374 CA LEU A 26 0.084 -4.078 -0.613 1.00 0.00 C ATOM 375 C LEU A 26 -0.351 -2.645 -0.326 1.00 0.00 C ATOM 376 O LEU A 26 -0.978 -2.369 0.696 1.00 0.00 O ATOM 377 CB LEU A 26 1.607 -4.189 -0.527 1.00 0.00 C ATOM 378 CG LEU A 26 2.176 -5.607 -0.493 1.00 0.00 C ATOM 379 CD1 LEU A 26 3.593 -5.627 -1.046 1.00 0.00 C ATOM 380 CD2 LEU A 26 2.147 -6.160 0.924 1.00 0.00 C ATOM 0 H LEU A 26 0.331 -4.970 -2.495 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.364 -4.730 0.137 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.038 -3.667 -1.381 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.939 -3.664 0.369 1.00 0.00 H new ATOM 0 HG LEU A 26 1.553 -6.243 -1.122 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.982 -6.645 -1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.586 -5.274 -2.077 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.228 -4.977 -0.444 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.556 -7.170 0.929 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.746 -5.523 1.575 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.119 -6.183 1.285 1.00 0.00 H new ATOM 392 N GLN A 27 -0.014 -1.737 -1.237 1.00 0.00 N ATOM 393 CA GLN A 27 -0.371 -0.331 -1.082 1.00 0.00 C ATOM 394 C GLN A 27 -1.871 -0.173 -0.856 1.00 0.00 C ATOM 395 O GLN A 27 -2.301 0.616 -0.015 1.00 0.00 O ATOM 396 CB GLN A 27 0.057 0.464 -2.316 1.00 0.00 C ATOM 397 CG GLN A 27 0.411 1.912 -2.014 1.00 0.00 C ATOM 398 CD GLN A 27 0.236 2.818 -3.217 1.00 0.00 C ATOM 399 OE1 GLN A 27 -0.258 2.394 -4.262 1.00 0.00 O ATOM 400 NE2 GLN A 27 0.642 4.074 -3.076 1.00 0.00 N ATOM 0 H GLN A 27 0.505 -1.949 -2.089 1.00 0.00 H new ATOM 0 HA GLN A 27 0.153 0.057 -0.209 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.918 -0.024 -2.772 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.748 0.441 -3.050 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.215 2.273 -1.198 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.444 1.966 -1.671 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.046 4.383 -2.192 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.550 4.730 -3.852 1.00 0.00 H new ATOM 409 N ALA A 28 -2.662 -0.927 -1.611 1.00 0.00 N ATOM 410 CA ALA A 28 -4.113 -0.871 -1.492 1.00 0.00 C ATOM 411 C ALA A 28 -4.569 -1.338 -0.113 1.00 0.00 C ATOM 412 O ALA A 28 -5.518 -0.796 0.453 1.00 0.00 O ATOM 413 CB ALA A 28 -4.765 -1.714 -2.578 1.00 0.00 C ATOM 0 H ALA A 28 -2.322 -1.585 -2.312 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.423 0.166 -1.617 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -5.849 -1.663 -2.477 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.474 -1.334 -3.557 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.440 -2.750 -2.479 1.00 0.00 H new ATOM 419 N SER A 29 -3.887 -2.346 0.421 1.00 0.00 N ATOM 420 CA SER A 29 -4.225 -2.888 1.731 1.00 0.00 C ATOM 421 C SER A 29 -3.766 -1.949 2.843 1.00 0.00 C ATOM 422 O SER A 29 -4.577 -1.450 3.623 1.00 0.00 O ATOM 423 CB SER A 29 -3.586 -4.266 1.917 1.00 0.00 C ATOM 424 OG SER A 29 -3.744 -4.727 3.247 1.00 0.00 O ATOM 0 H SER A 29 -3.097 -2.804 -0.034 1.00 0.00 H new ATOM 0 HA SER A 29 -5.309 -2.987 1.786 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.040 -4.977 1.226 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.526 -4.215 1.670 1.00 0.00 H new ATOM 0 HG SER A 29 -3.066 -4.311 3.820 1.00 0.00 H new ATOM 430 N PHE A 30 -2.460 -1.713 2.908 1.00 0.00 N ATOM 431 CA PHE A 30 -1.892 -0.834 3.923 1.00 0.00 C ATOM 432 C PHE A 30 -2.741 0.423 4.092 1.00 0.00 C ATOM 433 O PHE A 30 -3.142 0.770 5.204 1.00 0.00 O ATOM 434 CB PHE A 30 -0.459 -0.449 3.551 1.00 0.00 C ATOM 435 CG PHE A 30 0.048 0.758 4.287 1.00 0.00 C ATOM 436 CD1 PHE A 30 -0.151 2.031 3.777 1.00 0.00 C ATOM 437 CD2 PHE A 30 0.724 0.620 5.489 1.00 0.00 C ATOM 438 CE1 PHE A 30 0.314 3.144 4.452 1.00 0.00 C ATOM 439 CE2 PHE A 30 1.190 1.730 6.168 1.00 0.00 C ATOM 440 CZ PHE A 30 0.986 2.993 5.648 1.00 0.00 C ATOM 0 H PHE A 30 -1.775 -2.118 2.270 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.882 -1.374 4.870 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.200 -1.293 3.756 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.409 -0.258 2.479 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.676 2.155 2.841 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.888 -0.365 5.899 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.152 4.131 4.044 1.00 0.00 H new ATOM 0 HE2 PHE A 30 1.714 1.610 7.105 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.352 3.861 6.176 1.00 0.00 H new ATOM 450 N LEU A 31 -3.011 1.100 2.982 1.00 0.00 N ATOM 451 CA LEU A 31 -3.812 2.320 3.006 1.00 0.00 C ATOM 452 C LEU A 31 -5.011 2.165 3.935 1.00 0.00 C ATOM 453 O LEU A 31 -5.162 2.915 4.899 1.00 0.00 O ATOM 454 CB LEU A 31 -4.287 2.668 1.594 1.00 0.00 C ATOM 455 CG LEU A 31 -3.267 3.369 0.696 1.00 0.00 C ATOM 456 CD1 LEU A 31 -3.656 3.225 -0.767 1.00 0.00 C ATOM 457 CD2 LEU A 31 -3.144 4.838 1.075 1.00 0.00 C ATOM 0 H LEU A 31 -2.688 0.826 2.054 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.187 3.130 3.382 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.603 1.748 1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.168 3.305 1.675 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.297 2.894 0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.919 3.730 -1.391 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.692 2.168 -1.031 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.636 3.673 -0.929 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.414 5.321 0.426 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.112 5.326 0.959 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.818 4.920 2.112 1.00 0.00 H new ATOM 469 N ASN A 32 -5.860 1.186 3.639 1.00 0.00 N ATOM 470 CA ASN A 32 -7.046 0.932 4.450 1.00 0.00 C ATOM 471 C ASN A 32 -6.697 0.919 5.935 1.00 0.00 C ATOM 472 O ASN A 32 -7.258 1.682 6.721 1.00 0.00 O ATOM 473 CB ASN A 32 -7.685 -0.400 4.052 1.00 0.00 C ATOM 474 CG ASN A 32 -8.915 -0.721 4.880 1.00 0.00 C ATOM 475 OD1 ASN A 32 -9.369 0.097 5.679 1.00 0.00 O ATOM 476 ND2 ASN A 32 -9.459 -1.917 4.691 1.00 0.00 N ATOM 0 H ASN A 32 -5.749 0.556 2.844 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.759 1.737 4.270 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.958 -0.368 2.997 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -6.954 -1.200 4.168 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -10.288 -2.190 5.219 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.048 -2.563 4.017 1.00 0.00 H new ATOM 483 N SER A 33 -5.767 0.047 6.311 1.00 0.00 N ATOM 484 CA SER A 33 -5.345 -0.068 7.702 1.00 0.00 C ATOM 485 C SER A 33 -3.824 -0.069 7.810 1.00 0.00 C ATOM 486 O SER A 33 -3.179 -1.105 7.648 1.00 0.00 O ATOM 487 CB SER A 33 -5.913 -1.345 8.325 1.00 0.00 C ATOM 488 OG SER A 33 -7.210 -1.123 8.850 1.00 0.00 O ATOM 0 H SER A 33 -5.291 -0.590 5.672 1.00 0.00 H new ATOM 0 HA SER A 33 -5.729 0.795 8.245 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.951 -2.134 7.574 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.251 -1.692 9.118 1.00 0.00 H new ATOM 0 HG SER A 33 -7.551 -1.954 9.241 1.00 0.00 H new ATOM 494 N SER A 34 -3.255 1.101 8.085 1.00 0.00 N ATOM 495 CA SER A 34 -1.809 1.237 8.211 1.00 0.00 C ATOM 496 C SER A 34 -1.206 0.016 8.899 1.00 0.00 C ATOM 497 O SER A 34 -0.091 -0.401 8.585 1.00 0.00 O ATOM 498 CB SER A 34 -1.462 2.503 8.998 1.00 0.00 C ATOM 499 OG SER A 34 -1.960 2.433 10.322 1.00 0.00 O ATOM 0 H SER A 34 -3.774 1.968 8.225 1.00 0.00 H new ATOM 0 HA SER A 34 -1.387 1.313 7.209 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.380 2.636 9.020 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.881 3.374 8.494 1.00 0.00 H new ATOM 0 HG SER A 34 -1.724 3.253 10.804 1.00 0.00 H new ATOM 505 N VAL A 35 -1.952 -0.554 9.840 1.00 0.00 N ATOM 506 CA VAL A 35 -1.494 -1.728 10.573 1.00 0.00 C ATOM 507 C VAL A 35 -1.991 -3.013 9.920 1.00 0.00 C ATOM 508 O VAL A 35 -3.132 -3.087 9.460 1.00 0.00 O ATOM 509 CB VAL A 35 -1.965 -1.694 12.039 1.00 0.00 C ATOM 510 CG1 VAL A 35 -3.484 -1.689 12.112 1.00 0.00 C ATOM 511 CG2 VAL A 35 -1.390 -2.873 12.810 1.00 0.00 C ATOM 0 H VAL A 35 -2.877 -0.221 10.113 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.404 -1.710 10.549 1.00 0.00 H new ATOM 0 HB VAL A 35 -1.600 -0.775 12.499 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.798 -1.665 13.156 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -3.870 -0.810 11.596 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.874 -2.589 11.636 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.733 -2.834 13.844 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.723 -3.804 12.352 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.301 -2.827 12.787 1.00 0.00 H new ATOM 521 N LEU A 36 -1.130 -4.023 9.883 1.00 0.00 N ATOM 522 CA LEU A 36 -1.482 -5.307 9.286 1.00 0.00 C ATOM 523 C LEU A 36 -1.974 -6.285 10.349 1.00 0.00 C ATOM 524 O LEU A 36 -1.537 -6.240 11.500 1.00 0.00 O ATOM 525 CB LEU A 36 -0.277 -5.898 8.552 1.00 0.00 C ATOM 526 CG LEU A 36 -0.577 -7.044 7.585 1.00 0.00 C ATOM 527 CD1 LEU A 36 -1.290 -6.526 6.346 1.00 0.00 C ATOM 528 CD2 LEU A 36 0.706 -7.767 7.201 1.00 0.00 C ATOM 0 H LEU A 36 -0.183 -3.978 10.259 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.288 -5.139 8.572 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.212 -5.098 7.996 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.437 -6.253 9.295 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.235 -7.754 8.087 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.495 -7.356 5.670 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.229 -6.055 6.637 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.658 -5.795 5.842 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.474 -8.579 6.512 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.388 -7.067 6.719 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.176 -8.174 8.096 1.00 0.00 H new ATOM 540 N THR A 37 -2.884 -7.170 9.956 1.00 0.00 N ATOM 541 CA THR A 37 -3.434 -8.160 10.873 1.00 0.00 C ATOM 542 C THR A 37 -3.223 -9.575 10.347 1.00 0.00 C ATOM 543 O THR A 37 -3.005 -9.777 9.152 1.00 0.00 O ATOM 544 CB THR A 37 -4.939 -7.931 11.109 1.00 0.00 C ATOM 545 OG1 THR A 37 -5.606 -7.732 9.858 1.00 0.00 O ATOM 546 CG2 THR A 37 -5.169 -6.727 12.010 1.00 0.00 C ATOM 0 H THR A 37 -3.256 -7.221 9.008 1.00 0.00 H new ATOM 0 HA THR A 37 -2.903 -8.045 11.818 1.00 0.00 H new ATOM 0 HB THR A 37 -5.346 -8.815 11.600 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.562 -7.589 10.016 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.239 -6.585 12.162 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.685 -6.895 12.972 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.748 -5.837 11.542 1.00 0.00 H new ATOM 554 N ASP A 38 -3.289 -10.551 11.246 1.00 0.00 N ATOM 555 CA ASP A 38 -3.106 -11.949 10.871 1.00 0.00 C ATOM 556 C ASP A 38 -3.976 -12.307 9.670 1.00 0.00 C ATOM 557 O ASP A 38 -3.497 -12.889 8.697 1.00 0.00 O ATOM 558 CB ASP A 38 -3.442 -12.863 12.051 1.00 0.00 C ATOM 559 CG ASP A 38 -2.805 -14.232 11.921 1.00 0.00 C ATOM 560 OD1 ASP A 38 -1.850 -14.369 11.129 1.00 0.00 O ATOM 561 OD2 ASP A 38 -3.263 -15.168 12.611 1.00 0.00 O ATOM 0 H ASP A 38 -3.468 -10.400 12.239 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.061 -12.093 10.596 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -3.106 -12.395 12.976 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.524 -12.974 12.124 1.00 0.00 H new ATOM 566 N GLU A 39 -5.256 -11.957 9.747 1.00 0.00 N ATOM 567 CA GLU A 39 -6.192 -12.245 8.666 1.00 0.00 C ATOM 568 C GLU A 39 -5.722 -11.616 7.358 1.00 0.00 C ATOM 569 O GLU A 39 -5.280 -12.315 6.446 1.00 0.00 O ATOM 570 CB GLU A 39 -7.588 -11.728 9.020 1.00 0.00 C ATOM 571 CG GLU A 39 -8.488 -11.530 7.812 1.00 0.00 C ATOM 572 CD GLU A 39 -9.955 -11.731 8.138 1.00 0.00 C ATOM 573 OE1 GLU A 39 -10.385 -12.899 8.245 1.00 0.00 O ATOM 574 OE2 GLU A 39 -10.673 -10.720 8.287 1.00 0.00 O ATOM 0 H GLU A 39 -5.668 -11.474 10.545 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.235 -13.326 8.535 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.063 -12.430 9.705 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.492 -10.780 9.550 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.342 -10.525 7.416 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.195 -12.228 7.027 1.00 0.00 H new ATOM 581 N GLU A 40 -5.821 -10.293 7.274 1.00 0.00 N ATOM 582 CA GLU A 40 -5.407 -9.571 6.076 1.00 0.00 C ATOM 583 C GLU A 40 -4.072 -10.098 5.558 1.00 0.00 C ATOM 584 O GLU A 40 -3.932 -10.409 4.374 1.00 0.00 O ATOM 585 CB GLU A 40 -5.299 -8.073 6.369 1.00 0.00 C ATOM 586 CG GLU A 40 -4.861 -7.249 5.170 1.00 0.00 C ATOM 587 CD GLU A 40 -5.999 -6.968 4.208 1.00 0.00 C ATOM 588 OE1 GLU A 40 -6.882 -6.156 4.555 1.00 0.00 O ATOM 589 OE2 GLU A 40 -6.005 -7.559 3.108 1.00 0.00 O ATOM 0 H GLU A 40 -6.184 -9.700 8.020 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.163 -9.729 5.307 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.266 -7.709 6.716 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.590 -7.921 7.183 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.442 -6.304 5.517 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.066 -7.776 4.642 1.00 0.00 H new ATOM 596 N LEU A 41 -3.094 -10.194 6.452 1.00 0.00 N ATOM 597 CA LEU A 41 -1.769 -10.682 6.086 1.00 0.00 C ATOM 598 C LEU A 41 -1.869 -11.876 5.143 1.00 0.00 C ATOM 599 O LEU A 41 -1.346 -11.847 4.030 1.00 0.00 O ATOM 600 CB LEU A 41 -0.983 -11.072 7.339 1.00 0.00 C ATOM 601 CG LEU A 41 0.528 -11.220 7.165 1.00 0.00 C ATOM 602 CD1 LEU A 41 1.230 -11.161 8.513 1.00 0.00 C ATOM 603 CD2 LEU A 41 0.857 -12.521 6.447 1.00 0.00 C ATOM 0 H LEU A 41 -3.194 -9.941 7.435 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.243 -9.878 5.570 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.168 -10.322 8.108 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.380 -12.016 7.713 1.00 0.00 H new ATOM 0 HG LEU A 41 0.887 -10.391 6.556 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.305 -11.268 8.368 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.022 -10.203 8.990 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.867 -11.969 9.148 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.937 -12.610 6.332 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.484 -13.363 7.030 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.386 -12.523 5.464 1.00 0.00 H new ATOM 615 N ASN A 42 -2.548 -12.925 5.595 1.00 0.00 N ATOM 616 CA ASN A 42 -2.719 -14.130 4.791 1.00 0.00 C ATOM 617 C ASN A 42 -3.123 -13.777 3.362 1.00 0.00 C ATOM 618 O ASN A 42 -2.369 -14.012 2.418 1.00 0.00 O ATOM 619 CB ASN A 42 -3.774 -15.043 5.420 1.00 0.00 C ATOM 620 CG ASN A 42 -3.179 -15.999 6.436 1.00 0.00 C ATOM 621 OD1 ASN A 42 -2.772 -17.110 6.095 1.00 0.00 O ATOM 622 ND2 ASN A 42 -3.127 -15.571 7.692 1.00 0.00 N ATOM 0 H ASN A 42 -2.989 -12.965 6.514 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.765 -14.656 4.761 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -4.537 -14.433 5.903 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.271 -15.614 4.636 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -2.738 -16.171 8.420 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -3.476 -14.642 7.929 1.00 0.00 H new ATOM 629 N ARG A 43 -4.316 -13.212 3.213 1.00 0.00 N ATOM 630 CA ARG A 43 -4.820 -12.828 1.900 1.00 0.00 C ATOM 631 C ARG A 43 -3.688 -12.323 1.010 1.00 0.00 C ATOM 632 O ARG A 43 -3.491 -12.816 -0.102 1.00 0.00 O ATOM 633 CB ARG A 43 -5.895 -11.748 2.039 1.00 0.00 C ATOM 634 CG ARG A 43 -6.953 -11.798 0.949 1.00 0.00 C ATOM 635 CD ARG A 43 -7.516 -10.417 0.655 1.00 0.00 C ATOM 636 NE ARG A 43 -8.433 -10.430 -0.482 1.00 0.00 N ATOM 637 CZ ARG A 43 -9.147 -9.376 -0.863 1.00 0.00 C ATOM 638 NH1 ARG A 43 -9.049 -8.231 -0.202 1.00 0.00 N ATOM 639 NH2 ARG A 43 -9.959 -9.467 -1.908 1.00 0.00 N ATOM 0 H ARG A 43 -4.952 -13.010 3.985 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.259 -13.710 1.434 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -6.380 -11.853 3.009 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.418 -10.768 2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.521 -12.217 0.040 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.760 -12.464 1.254 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.037 -10.043 1.536 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.697 -9.727 0.452 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.531 -11.296 -1.013 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.424 -8.158 0.601 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.598 -7.423 -0.497 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.035 -10.346 -2.419 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -10.507 -8.658 -2.200 1.00 0.00 H new ATOM 653 N LEU A 44 -2.949 -11.337 1.505 1.00 0.00 N ATOM 654 CA LEU A 44 -1.836 -10.764 0.754 1.00 0.00 C ATOM 655 C LEU A 44 -0.776 -11.820 0.461 1.00 0.00 C ATOM 656 O LEU A 44 -0.231 -11.878 -0.642 1.00 0.00 O ATOM 657 CB LEU A 44 -1.214 -9.603 1.533 1.00 0.00 C ATOM 658 CG LEU A 44 -2.164 -8.469 1.919 1.00 0.00 C ATOM 659 CD1 LEU A 44 -1.602 -7.677 3.089 1.00 0.00 C ATOM 660 CD2 LEU A 44 -2.418 -7.556 0.728 1.00 0.00 C ATOM 0 H LEU A 44 -3.099 -10.917 2.422 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.223 -10.392 -0.194 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.766 -10.001 2.444 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.404 -9.184 0.936 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.114 -8.906 2.225 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.292 -6.874 3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.473 -8.337 3.947 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.638 -7.251 2.811 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.096 -6.755 1.022 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.474 -7.127 0.391 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.865 -8.131 -0.083 1.00 0.00 H new ATOM 672 N ARG A 45 -0.490 -12.656 1.454 1.00 0.00 N ATOM 673 CA ARG A 45 0.505 -13.711 1.302 1.00 0.00 C ATOM 674 C ARG A 45 0.273 -14.495 0.014 1.00 0.00 C ATOM 675 O ARG A 45 1.209 -15.040 -0.570 1.00 0.00 O ATOM 676 CB ARG A 45 0.462 -14.658 2.503 1.00 0.00 C ATOM 677 CG ARG A 45 1.790 -15.338 2.790 1.00 0.00 C ATOM 678 CD ARG A 45 1.807 -15.966 4.174 1.00 0.00 C ATOM 679 NE ARG A 45 0.969 -17.160 4.244 1.00 0.00 N ATOM 680 CZ ARG A 45 1.305 -18.327 3.705 1.00 0.00 C ATOM 681 NH1 ARG A 45 2.457 -18.456 3.060 1.00 0.00 N ATOM 682 NH2 ARG A 45 0.490 -19.368 3.811 1.00 0.00 N ATOM 0 H ARG A 45 -0.933 -12.623 2.372 1.00 0.00 H new ATOM 0 HA ARG A 45 1.489 -13.244 1.251 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.152 -14.098 3.385 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.296 -15.421 2.327 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.977 -16.105 2.039 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.597 -14.610 2.710 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.831 -16.226 4.441 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.461 -15.237 4.907 1.00 0.00 H new ATOM 0 HE ARG A 45 0.077 -17.094 4.734 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.087 -17.658 2.977 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.713 -19.353 2.647 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.396 -19.273 4.307 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.750 -20.263 3.397 1.00 0.00 H new ATOM 696 N ALA A 46 -0.981 -14.547 -0.423 1.00 0.00 N ATOM 697 CA ALA A 46 -1.336 -15.263 -1.643 1.00 0.00 C ATOM 698 C ALA A 46 -1.309 -14.334 -2.852 1.00 0.00 C ATOM 699 O ALA A 46 -0.673 -14.634 -3.862 1.00 0.00 O ATOM 700 CB ALA A 46 -2.708 -15.905 -1.498 1.00 0.00 C ATOM 0 H ALA A 46 -1.768 -14.102 0.049 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.596 -16.047 -1.804 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.960 -16.436 -2.416 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.695 -16.607 -0.664 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.453 -15.132 -1.310 1.00 0.00 H new ATOM 706 N GLN A 47 -2.004 -13.207 -2.741 1.00 0.00 N ATOM 707 CA GLN A 47 -2.060 -12.235 -3.827 1.00 0.00 C ATOM 708 C GLN A 47 -0.658 -11.822 -4.261 1.00 0.00 C ATOM 709 O GLN A 47 -0.274 -12.007 -5.417 1.00 0.00 O ATOM 710 CB GLN A 47 -2.858 -11.003 -3.396 1.00 0.00 C ATOM 711 CG GLN A 47 -4.347 -11.265 -3.243 1.00 0.00 C ATOM 712 CD GLN A 47 -5.085 -11.230 -4.567 1.00 0.00 C ATOM 713 OE1 GLN A 47 -4.789 -12.007 -5.476 1.00 0.00 O ATOM 714 NE2 GLN A 47 -6.052 -10.328 -4.683 1.00 0.00 N ATOM 0 H GLN A 47 -2.536 -12.944 -1.911 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.559 -12.704 -4.675 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.463 -10.638 -2.448 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.711 -10.210 -4.129 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.495 -12.238 -2.775 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.776 -10.520 -2.572 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.264 -9.704 -3.904 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.583 -10.259 -5.551 1.00 0.00 H new ATOM 723 N THR A 48 0.104 -11.260 -3.328 1.00 0.00 N ATOM 724 CA THR A 48 1.463 -10.819 -3.614 1.00 0.00 C ATOM 725 C THR A 48 2.400 -12.008 -3.796 1.00 0.00 C ATOM 726 O THR A 48 3.408 -11.916 -4.497 1.00 0.00 O ATOM 727 CB THR A 48 2.009 -9.918 -2.491 1.00 0.00 C ATOM 728 OG1 THR A 48 2.110 -10.661 -1.271 1.00 0.00 O ATOM 729 CG2 THR A 48 1.109 -8.709 -2.281 1.00 0.00 C ATOM 0 H THR A 48 -0.198 -11.100 -2.367 1.00 0.00 H new ATOM 0 HA THR A 48 1.421 -10.247 -4.541 1.00 0.00 H new ATOM 0 HB THR A 48 2.998 -9.568 -2.786 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.233 -11.032 -1.040 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.515 -8.087 -1.483 1.00 0.00 H new ATOM 0 HG22 THR A 48 1.058 -8.129 -3.202 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.108 -9.043 -2.007 1.00 0.00 H new ATOM 737 N LYS A 49 2.061 -13.125 -3.162 1.00 0.00 N ATOM 738 CA LYS A 49 2.870 -14.335 -3.256 1.00 0.00 C ATOM 739 C LYS A 49 4.227 -14.134 -2.588 1.00 0.00 C ATOM 740 O LYS A 49 5.257 -14.561 -3.111 1.00 0.00 O ATOM 741 CB LYS A 49 3.065 -14.731 -4.721 1.00 0.00 C ATOM 742 CG LYS A 49 1.764 -14.868 -5.492 1.00 0.00 C ATOM 743 CD LYS A 49 1.159 -16.252 -5.324 1.00 0.00 C ATOM 744 CE LYS A 49 1.878 -17.282 -6.183 1.00 0.00 C ATOM 745 NZ LYS A 49 1.779 -18.651 -5.606 1.00 0.00 N ATOM 0 H LYS A 49 1.231 -13.218 -2.577 1.00 0.00 H new ATOM 0 HA LYS A 49 2.343 -15.136 -2.737 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.691 -13.985 -5.210 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.605 -15.677 -4.764 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.055 -14.116 -5.147 1.00 0.00 H new ATOM 0 HG3 LYS A 49 1.945 -14.675 -6.549 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.212 -16.549 -4.277 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.103 -16.224 -5.594 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.452 -17.279 -7.186 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.927 -17.004 -6.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.281 -19.324 -6.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.208 -18.660 -4.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 0.779 -18.927 -5.536 1.00 0.00 H new ATOM 759 N LEU A 50 4.220 -13.484 -1.429 1.00 0.00 N ATOM 760 CA LEU A 50 5.451 -13.229 -0.689 1.00 0.00 C ATOM 761 C LEU A 50 5.387 -13.849 0.703 1.00 0.00 C ATOM 762 O LEU A 50 4.395 -14.481 1.069 1.00 0.00 O ATOM 763 CB LEU A 50 5.699 -11.723 -0.577 1.00 0.00 C ATOM 764 CG LEU A 50 6.449 -11.078 -1.743 1.00 0.00 C ATOM 765 CD1 LEU A 50 6.440 -9.563 -1.611 1.00 0.00 C ATOM 766 CD2 LEU A 50 7.876 -11.601 -1.814 1.00 0.00 C ATOM 0 H LEU A 50 3.377 -13.124 -0.982 1.00 0.00 H new ATOM 0 HA LEU A 50 6.276 -13.688 -1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.736 -11.223 -0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.260 -11.534 0.338 1.00 0.00 H new ATOM 0 HG LEU A 50 5.940 -11.344 -2.669 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.978 -9.122 -2.450 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.411 -9.204 -1.611 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.924 -9.276 -0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 50 8.395 -11.131 -2.650 1.00 0.00 H new ATOM 0 HD22 LEU A 50 8.396 -11.366 -0.886 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.861 -12.681 -1.958 1.00 0.00 H new ATOM 778 N THR A 51 6.452 -13.664 1.478 1.00 0.00 N ATOM 779 CA THR A 51 6.517 -14.205 2.829 1.00 0.00 C ATOM 780 C THR A 51 5.816 -13.286 3.823 1.00 0.00 C ATOM 781 O THR A 51 5.910 -12.062 3.725 1.00 0.00 O ATOM 782 CB THR A 51 7.975 -14.414 3.281 1.00 0.00 C ATOM 783 OG1 THR A 51 8.703 -13.186 3.170 1.00 0.00 O ATOM 784 CG2 THR A 51 8.652 -15.489 2.444 1.00 0.00 C ATOM 0 H THR A 51 7.281 -13.143 1.192 1.00 0.00 H new ATOM 0 HA THR A 51 6.009 -15.169 2.808 1.00 0.00 H new ATOM 0 HB THR A 51 7.967 -14.738 4.322 1.00 0.00 H new ATOM 0 HG1 THR A 51 9.628 -13.327 3.461 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.680 -15.619 2.781 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.112 -16.430 2.554 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.649 -15.190 1.396 1.00 0.00 H new ATOM 792 N ARG A 52 5.115 -13.883 4.781 1.00 0.00 N ATOM 793 CA ARG A 52 4.397 -13.118 5.793 1.00 0.00 C ATOM 794 C ARG A 52 5.293 -12.040 6.396 1.00 0.00 C ATOM 795 O ARG A 52 4.853 -10.916 6.638 1.00 0.00 O ATOM 796 CB ARG A 52 3.884 -14.045 6.897 1.00 0.00 C ATOM 797 CG ARG A 52 4.982 -14.842 7.581 1.00 0.00 C ATOM 798 CD ARG A 52 4.464 -16.176 8.097 1.00 0.00 C ATOM 799 NE ARG A 52 5.322 -16.730 9.141 1.00 0.00 N ATOM 800 CZ ARG A 52 5.378 -18.024 9.435 1.00 0.00 C ATOM 801 NH1 ARG A 52 4.630 -18.892 8.768 1.00 0.00 N ATOM 802 NH2 ARG A 52 6.184 -18.452 10.398 1.00 0.00 N ATOM 0 H ARG A 52 5.029 -14.895 4.878 1.00 0.00 H new ATOM 0 HA ARG A 52 3.548 -12.634 5.311 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.359 -13.450 7.644 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.157 -14.736 6.471 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.799 -15.014 6.880 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.390 -14.264 8.410 1.00 0.00 H new ATOM 0 HD2 ARG A 52 3.455 -16.046 8.488 1.00 0.00 H new ATOM 0 HD3 ARG A 52 4.397 -16.883 7.270 1.00 0.00 H new ATOM 0 HE ARG A 52 5.910 -16.088 9.673 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.009 -18.567 8.027 1.00 0.00 H new ATOM 0 HH12 ARG A 52 4.675 -19.885 8.996 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.761 -17.787 10.913 1.00 0.00 H new ATOM 0 HH22 ARG A 52 6.227 -19.446 10.623 1.00 0.00 H new ATOM 816 N ARG A 53 6.553 -12.390 6.636 1.00 0.00 N ATOM 817 CA ARG A 53 7.510 -11.454 7.212 1.00 0.00 C ATOM 818 C ARG A 53 7.709 -10.249 6.298 1.00 0.00 C ATOM 819 O ARG A 53 7.749 -9.108 6.759 1.00 0.00 O ATOM 820 CB ARG A 53 8.851 -12.148 7.458 1.00 0.00 C ATOM 821 CG ARG A 53 8.817 -13.152 8.598 1.00 0.00 C ATOM 822 CD ARG A 53 8.803 -12.458 9.951 1.00 0.00 C ATOM 823 NE ARG A 53 8.906 -13.409 11.055 1.00 0.00 N ATOM 824 CZ ARG A 53 9.233 -13.063 12.295 1.00 0.00 C ATOM 825 NH1 ARG A 53 9.487 -11.795 12.588 1.00 0.00 N ATOM 826 NH2 ARG A 53 9.306 -13.986 13.246 1.00 0.00 N ATOM 0 H ARG A 53 6.934 -13.316 6.440 1.00 0.00 H new ATOM 0 HA ARG A 53 7.110 -11.105 8.164 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.159 -12.658 6.545 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.607 -11.393 7.673 1.00 0.00 H new ATOM 0 HG2 ARG A 53 7.933 -13.783 8.502 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.685 -13.808 8.533 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.630 -11.750 10.004 1.00 0.00 H new ATOM 0 HD3 ARG A 53 7.883 -11.882 10.053 1.00 0.00 H new ATOM 0 HE ARG A 53 8.716 -14.393 10.863 1.00 0.00 H new ATOM 0 HH11 ARG A 53 9.431 -11.082 11.860 1.00 0.00 H new ATOM 0 HH12 ARG A 53 9.738 -11.532 13.541 1.00 0.00 H new ATOM 0 HH21 ARG A 53 9.111 -14.962 13.025 1.00 0.00 H new ATOM 0 HH22 ARG A 53 9.557 -13.719 14.198 1.00 0.00 H new ATOM 840 N GLU A 54 7.834 -10.511 5.001 1.00 0.00 N ATOM 841 CA GLU A 54 8.030 -9.447 4.023 1.00 0.00 C ATOM 842 C GLU A 54 6.881 -8.444 4.071 1.00 0.00 C ATOM 843 O GLU A 54 7.097 -7.245 4.244 1.00 0.00 O ATOM 844 CB GLU A 54 8.150 -10.034 2.615 1.00 0.00 C ATOM 845 CG GLU A 54 9.574 -10.388 2.222 1.00 0.00 C ATOM 846 CD GLU A 54 9.728 -10.619 0.731 1.00 0.00 C ATOM 847 OE1 GLU A 54 9.812 -9.622 -0.017 1.00 0.00 O ATOM 848 OE2 GLU A 54 9.764 -11.795 0.313 1.00 0.00 O ATOM 0 H GLU A 54 7.803 -11.450 4.603 1.00 0.00 H new ATOM 0 HA GLU A 54 8.954 -8.926 4.272 1.00 0.00 H new ATOM 0 HB2 GLU A 54 7.531 -10.929 2.550 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.751 -9.318 1.897 1.00 0.00 H new ATOM 0 HG2 GLU A 54 10.243 -9.585 2.532 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.883 -11.285 2.759 1.00 0.00 H new ATOM 855 N ILE A 55 5.660 -8.945 3.916 1.00 0.00 N ATOM 856 CA ILE A 55 4.477 -8.094 3.943 1.00 0.00 C ATOM 857 C ILE A 55 4.420 -7.272 5.226 1.00 0.00 C ATOM 858 O ILE A 55 4.423 -6.042 5.188 1.00 0.00 O ATOM 859 CB ILE A 55 3.184 -8.922 3.820 1.00 0.00 C ATOM 860 CG1 ILE A 55 3.190 -9.726 2.517 1.00 0.00 C ATOM 861 CG2 ILE A 55 1.965 -8.015 3.883 1.00 0.00 C ATOM 862 CD1 ILE A 55 2.217 -10.884 2.518 1.00 0.00 C ATOM 0 H ILE A 55 5.464 -9.935 3.770 1.00 0.00 H new ATOM 0 HA ILE A 55 4.552 -7.423 3.087 1.00 0.00 H new ATOM 0 HB ILE A 55 3.136 -9.620 4.656 1.00 0.00 H new ATOM 0 HG12 ILE A 55 2.950 -9.061 1.688 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.196 -10.107 2.339 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.060 -8.616 3.795 1.00 0.00 H new ATOM 0 HG22 ILE A 55 1.956 -7.483 4.834 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.004 -7.295 3.065 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.275 -11.409 1.564 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.470 -11.571 3.326 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.204 -10.508 2.664 1.00 0.00 H new ATOM 874 N ASP A 56 4.368 -7.960 6.361 1.00 0.00 N ATOM 875 CA ASP A 56 4.314 -7.294 7.658 1.00 0.00 C ATOM 876 C ASP A 56 5.346 -6.174 7.737 1.00 0.00 C ATOM 877 O ASP A 56 5.011 -5.028 8.032 1.00 0.00 O ATOM 878 CB ASP A 56 4.549 -8.303 8.783 1.00 0.00 C ATOM 879 CG ASP A 56 4.702 -7.636 10.136 1.00 0.00 C ATOM 880 OD1 ASP A 56 4.007 -6.627 10.382 1.00 0.00 O ATOM 881 OD2 ASP A 56 5.515 -8.122 10.949 1.00 0.00 O ATOM 0 H ASP A 56 4.362 -8.979 6.410 1.00 0.00 H new ATOM 0 HA ASP A 56 3.322 -6.857 7.774 1.00 0.00 H new ATOM 0 HB2 ASP A 56 3.715 -9.004 8.819 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.445 -8.885 8.564 1.00 0.00 H new ATOM 886 N ALA A 57 6.603 -6.516 7.474 1.00 0.00 N ATOM 887 CA ALA A 57 7.685 -5.539 7.515 1.00 0.00 C ATOM 888 C ALA A 57 7.402 -4.368 6.580 1.00 0.00 C ATOM 889 O ALA A 57 7.626 -3.211 6.934 1.00 0.00 O ATOM 890 CB ALA A 57 9.006 -6.200 7.152 1.00 0.00 C ATOM 0 H ALA A 57 6.897 -7.462 7.230 1.00 0.00 H new ATOM 0 HA ALA A 57 7.753 -5.150 8.531 1.00 0.00 H new ATOM 0 HB1 ALA A 57 9.805 -5.459 7.187 1.00 0.00 H new ATOM 0 HB2 ALA A 57 9.221 -6.999 7.862 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.940 -6.616 6.147 1.00 0.00 H new ATOM 896 N TRP A 58 6.911 -4.676 5.385 1.00 0.00 N ATOM 897 CA TRP A 58 6.599 -3.648 4.399 1.00 0.00 C ATOM 898 C TRP A 58 5.650 -2.606 4.980 1.00 0.00 C ATOM 899 O TRP A 58 5.983 -1.423 5.056 1.00 0.00 O ATOM 900 CB TRP A 58 5.979 -4.280 3.151 1.00 0.00 C ATOM 901 CG TRP A 58 5.807 -3.314 2.019 1.00 0.00 C ATOM 902 CD1 TRP A 58 6.714 -3.030 1.038 1.00 0.00 C ATOM 903 CD2 TRP A 58 4.657 -2.504 1.751 1.00 0.00 C ATOM 904 NE1 TRP A 58 6.198 -2.091 0.178 1.00 0.00 N ATOM 905 CE2 TRP A 58 4.937 -1.753 0.593 1.00 0.00 C ATOM 906 CE3 TRP A 58 3.418 -2.340 2.377 1.00 0.00 C ATOM 907 CZ2 TRP A 58 4.023 -0.854 0.050 1.00 0.00 C ATOM 908 CZ3 TRP A 58 2.512 -1.447 1.837 1.00 0.00 C ATOM 909 CH2 TRP A 58 2.818 -0.714 0.683 1.00 0.00 C ATOM 0 H TRP A 58 6.720 -5.629 5.076 1.00 0.00 H new ATOM 0 HA TRP A 58 7.529 -3.151 4.123 1.00 0.00 H new ATOM 0 HB2 TRP A 58 6.608 -5.107 2.821 1.00 0.00 H new ATOM 0 HB3 TRP A 58 5.008 -4.701 3.410 1.00 0.00 H new ATOM 0 HD1 TRP A 58 7.693 -3.478 0.951 1.00 0.00 H new ATOM 0 HE1 TRP A 58 6.676 -1.708 -0.637 1.00 0.00 H new ATOM 0 HE3 TRP A 58 3.173 -2.901 3.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 4.257 -0.287 -0.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.552 -1.312 2.313 1.00 0.00 H new ATOM 0 HH2 TRP A 58 2.088 -0.025 0.285 1.00 0.00 H new ATOM 920 N PHE A 59 4.467 -3.052 5.389 1.00 0.00 N ATOM 921 CA PHE A 59 3.469 -2.157 5.963 1.00 0.00 C ATOM 922 C PHE A 59 4.112 -1.189 6.953 1.00 0.00 C ATOM 923 O PHE A 59 3.736 -0.019 7.029 1.00 0.00 O ATOM 924 CB PHE A 59 2.371 -2.963 6.661 1.00 0.00 C ATOM 925 CG PHE A 59 1.293 -3.437 5.729 1.00 0.00 C ATOM 926 CD1 PHE A 59 1.608 -4.195 4.613 1.00 0.00 C ATOM 927 CD2 PHE A 59 -0.036 -3.126 5.970 1.00 0.00 C ATOM 928 CE1 PHE A 59 0.618 -4.633 3.754 1.00 0.00 C ATOM 929 CE2 PHE A 59 -1.030 -3.561 5.115 1.00 0.00 C ATOM 930 CZ PHE A 59 -0.703 -4.317 4.006 1.00 0.00 C ATOM 0 H PHE A 59 4.176 -4.028 5.334 1.00 0.00 H new ATOM 0 HA PHE A 59 3.026 -1.579 5.152 1.00 0.00 H new ATOM 0 HB2 PHE A 59 2.821 -3.826 7.152 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.922 -2.350 7.442 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.639 -4.446 4.412 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.298 -2.537 6.836 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.877 -5.222 2.886 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.062 -3.310 5.313 1.00 0.00 H new ATOM 0 HZ PHE A 59 -1.479 -4.660 3.337 1.00 0.00 H new ATOM 940 N THR A 60 5.085 -1.687 7.711 1.00 0.00 N ATOM 941 CA THR A 60 5.779 -0.869 8.697 1.00 0.00 C ATOM 942 C THR A 60 6.384 0.374 8.054 1.00 0.00 C ATOM 943 O THR A 60 5.993 1.498 8.367 1.00 0.00 O ATOM 944 CB THR A 60 6.896 -1.664 9.400 1.00 0.00 C ATOM 945 OG1 THR A 60 6.380 -2.908 9.886 1.00 0.00 O ATOM 946 CG2 THR A 60 7.482 -0.867 10.556 1.00 0.00 C ATOM 0 H THR A 60 5.409 -2.653 7.660 1.00 0.00 H new ATOM 0 HA THR A 60 5.036 -0.567 9.436 1.00 0.00 H new ATOM 0 HB THR A 60 7.686 -1.857 8.674 1.00 0.00 H new ATOM 0 HG1 THR A 60 7.096 -3.408 10.330 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.269 -1.448 11.037 1.00 0.00 H new ATOM 0 HG22 THR A 60 7.900 0.067 10.179 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.698 -0.648 11.281 1.00 0.00 H new ATOM 954 N GLU A 61 7.338 0.163 7.152 1.00 0.00 N ATOM 955 CA GLU A 61 7.996 1.268 6.465 1.00 0.00 C ATOM 956 C GLU A 61 6.971 2.268 5.937 1.00 0.00 C ATOM 957 O GLU A 61 7.109 3.476 6.130 1.00 0.00 O ATOM 958 CB GLU A 61 8.853 0.742 5.311 1.00 0.00 C ATOM 959 CG GLU A 61 8.144 0.765 3.967 1.00 0.00 C ATOM 960 CD GLU A 61 9.023 0.268 2.836 1.00 0.00 C ATOM 961 OE1 GLU A 61 9.872 -0.613 3.089 1.00 0.00 O ATOM 962 OE2 GLU A 61 8.863 0.758 1.699 1.00 0.00 O ATOM 0 H GLU A 61 7.672 -0.762 6.881 1.00 0.00 H new ATOM 0 HA GLU A 61 8.639 1.778 7.183 1.00 0.00 H new ATOM 0 HB2 GLU A 61 9.762 1.339 5.243 1.00 0.00 H new ATOM 0 HB3 GLU A 61 9.159 -0.280 5.533 1.00 0.00 H new ATOM 0 HG2 GLU A 61 7.247 0.148 4.023 1.00 0.00 H new ATOM 0 HG3 GLU A 61 7.819 1.782 3.749 1.00 0.00 H new ATOM 969 N LYS A 62 5.943 1.755 5.270 1.00 0.00 N ATOM 970 CA LYS A 62 4.893 2.601 4.714 1.00 0.00 C ATOM 971 C LYS A 62 4.394 3.602 5.751 1.00 0.00 C ATOM 972 O LYS A 62 4.187 4.776 5.446 1.00 0.00 O ATOM 973 CB LYS A 62 3.728 1.742 4.216 1.00 0.00 C ATOM 974 CG LYS A 62 3.847 1.344 2.755 1.00 0.00 C ATOM 975 CD LYS A 62 4.020 2.558 1.858 1.00 0.00 C ATOM 976 CE LYS A 62 3.427 2.320 0.478 1.00 0.00 C ATOM 977 NZ LYS A 62 3.551 3.521 -0.394 1.00 0.00 N ATOM 0 H LYS A 62 5.814 0.757 5.101 1.00 0.00 H new ATOM 0 HA LYS A 62 5.313 3.154 3.874 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.666 0.841 4.826 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.796 2.289 4.360 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.696 0.673 2.628 1.00 0.00 H new ATOM 0 HG3 LYS A 62 2.957 0.792 2.454 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.540 3.422 2.317 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.080 2.794 1.764 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.931 1.476 0.007 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.376 2.050 0.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.135 3.318 -1.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.049 4.320 0.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.556 3.764 -0.509 1.00 0.00 H new ATOM 991 N LYS A 63 4.203 3.129 6.978 1.00 0.00 N ATOM 992 CA LYS A 63 3.731 3.982 8.062 1.00 0.00 C ATOM 993 C LYS A 63 4.548 5.268 8.138 1.00 0.00 C ATOM 994 O LYS A 63 3.993 6.364 8.230 1.00 0.00 O ATOM 995 CB LYS A 63 3.809 3.237 9.397 1.00 0.00 C ATOM 996 CG LYS A 63 2.921 2.007 9.459 1.00 0.00 C ATOM 997 CD LYS A 63 3.215 1.168 10.691 1.00 0.00 C ATOM 998 CE LYS A 63 2.291 -0.037 10.780 1.00 0.00 C ATOM 999 NZ LYS A 63 2.681 -0.955 11.885 1.00 0.00 N ATOM 0 H LYS A 63 4.368 2.159 7.246 1.00 0.00 H new ATOM 0 HA LYS A 63 2.692 4.243 7.858 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.842 2.939 9.577 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.529 3.918 10.201 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.875 2.313 9.467 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.070 1.404 8.563 1.00 0.00 H new ATOM 0 HD2 LYS A 63 4.251 0.832 10.664 1.00 0.00 H new ATOM 0 HD3 LYS A 63 3.102 1.781 11.585 1.00 0.00 H new ATOM 0 HE2 LYS A 63 1.266 0.302 10.934 1.00 0.00 H new ATOM 0 HE3 LYS A 63 2.309 -0.579 9.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.027 -1.763 11.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 3.650 -1.299 11.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.639 -0.445 12.791 1.00 0.00 H new