USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 302 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 CYS SG : rot -120:sc= 0.192 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -0.803 USER MOD Set 1.3: A 51 HIS : +bothHN:sc= -4.83! C(o=-5.5!,f=-7.2!) USER MOD Set 1.4: A 53 CYS SG : rot 66:sc= -0.0865 USER MOD Set 2.1: A 18 CYS SG : rot 151:sc= -0.0577 USER MOD Set 2.2: A 21 CYS SG : rot -54:sc= -1.02 USER MOD Set 2.3: A 42 CYS SG : rot -126:sc= 0.505 USER MOD Set 2.4: A 45 HIS : no HD1:sc=-0.00974 K(o=-0.58,f=-1.3) USER MOD Single : A 20 GLN : amide:sc= -0.381 K(o=-0.38,f=-2.3!) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.303 F(o=-1.5,f=-0.3) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -152:sc= -0.117 (180deg=-0.932) USER MOD Single : A 29 GLN : amide:sc= -0.741 X(o=-0.74,f=-0.85) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot -66:sc= 1.16 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.278 K(o=-0.28,f=-2) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 232 N ARG A 17 -9.374 -13.290 3.133 1.00 0.00 N ATOM 233 CA ARG A 17 -8.815 -12.828 4.398 1.00 0.00 C ATOM 234 C ARG A 17 -7.470 -12.142 4.180 1.00 0.00 C ATOM 235 O ARG A 17 -6.642 -12.609 3.398 1.00 0.00 O ATOM 236 CB ARG A 17 -8.650 -14.002 5.365 1.00 0.00 C ATOM 237 CG ARG A 17 -9.943 -14.753 5.638 1.00 0.00 C ATOM 238 CD ARG A 17 -9.976 -15.310 7.052 1.00 0.00 C ATOM 239 NE ARG A 17 -10.832 -16.489 7.157 1.00 0.00 N ATOM 240 CZ ARG A 17 -10.411 -17.726 6.919 1.00 0.00 C ATOM 241 NH1 ARG A 17 -9.152 -17.945 6.567 1.00 0.00 N ATOM 242 NH2 ARG A 17 -11.250 -18.747 7.035 1.00 0.00 N ATOM 0 HA ARG A 17 -9.506 -12.104 4.830 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.915 -14.697 4.958 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.249 -13.631 6.308 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.791 -14.085 5.489 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.050 -15.568 4.922 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.964 -15.568 7.363 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.334 -14.541 7.736 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.806 -16.355 7.428 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.504 -17.162 6.478 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.831 -18.896 6.385 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.219 -18.582 7.307 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.926 -19.697 6.852 1.00 0.00 H new ATOM 256 N CYS A 18 -7.259 -11.030 4.876 1.00 0.00 N ATOM 257 CA CYS A 18 -6.016 -10.278 4.759 1.00 0.00 C ATOM 258 C CYS A 18 -4.810 -11.213 4.771 1.00 0.00 C ATOM 259 O CYS A 18 -4.926 -12.388 5.123 1.00 0.00 O ATOM 260 CB CYS A 18 -5.899 -9.264 5.899 1.00 0.00 C ATOM 261 SG CYS A 18 -4.553 -8.055 5.684 1.00 0.00 S ATOM 0 H CYS A 18 -7.934 -10.630 5.528 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.032 -9.746 3.808 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.843 -8.728 5.992 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.744 -9.801 6.835 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.870 -6.942 6.277 1.00 0.00 H new ATOM 266 N PHE A 19 -3.654 -10.685 4.384 1.00 0.00 N ATOM 267 CA PHE A 19 -2.427 -11.472 4.349 1.00 0.00 C ATOM 268 C PHE A 19 -1.565 -11.190 5.576 1.00 0.00 C ATOM 269 O PHE A 19 -0.518 -11.809 5.767 1.00 0.00 O ATOM 270 CB PHE A 19 -1.637 -11.168 3.075 1.00 0.00 C ATOM 271 CG PHE A 19 -0.148 -11.203 3.271 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.485 -10.246 4.048 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.619 -12.193 2.678 1.00 0.00 C ATOM 274 CE1 PHE A 19 1.855 -10.275 4.228 1.00 0.00 C ATOM 275 CE2 PHE A 19 1.989 -12.228 2.855 1.00 0.00 C ATOM 276 CZ PHE A 19 2.608 -11.268 3.632 1.00 0.00 C ATOM 0 H PHE A 19 -3.541 -9.715 4.090 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.701 -12.527 4.354 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.911 -11.890 2.306 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.924 -10.184 2.705 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.099 -9.469 4.518 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.140 -12.946 2.070 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.336 -9.522 4.834 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.575 -13.005 2.387 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.678 -11.294 3.773 1.00 0.00 H new ATOM 286 N GLN A 20 -2.012 -10.251 6.403 1.00 0.00 N ATOM 287 CA GLN A 20 -1.281 -9.885 7.610 1.00 0.00 C ATOM 288 C GLN A 20 -2.129 -10.127 8.855 1.00 0.00 C ATOM 289 O GLN A 20 -1.634 -10.617 9.870 1.00 0.00 O ATOM 290 CB GLN A 20 -0.853 -8.418 7.548 1.00 0.00 C ATOM 291 CG GLN A 20 0.426 -8.124 8.316 1.00 0.00 C ATOM 292 CD GLN A 20 1.662 -8.651 7.614 1.00 0.00 C ATOM 293 OE1 GLN A 20 1.877 -9.861 7.536 1.00 0.00 O ATOM 294 NE2 GLN A 20 2.483 -7.743 7.099 1.00 0.00 N ATOM 0 H GLN A 20 -2.877 -9.730 6.259 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.392 -10.513 7.670 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.715 -8.132 6.505 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.656 -7.797 7.945 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.523 -7.047 8.455 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.359 -8.568 9.309 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.265 -6.750 7.187 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.331 -8.038 6.615 1.00 0.00 H new ATOM 303 N CYS A 21 -3.409 -9.781 8.769 1.00 0.00 N ATOM 304 CA CYS A 21 -4.326 -9.959 9.888 1.00 0.00 C ATOM 305 C CYS A 21 -5.349 -11.050 9.583 1.00 0.00 C ATOM 306 O CYS A 21 -6.114 -11.458 10.457 1.00 0.00 O ATOM 307 CB CYS A 21 -5.044 -8.645 10.201 1.00 0.00 C ATOM 308 SG CYS A 21 -6.099 -8.033 8.848 1.00 0.00 S ATOM 0 H CYS A 21 -3.835 -9.376 7.935 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.744 -10.263 10.758 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.657 -8.782 11.092 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.300 -7.885 10.440 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.396 -7.939 7.758 1.00 0.00 H new ATOM 313 N GLN A 22 -5.356 -11.517 8.339 1.00 0.00 N ATOM 314 CA GLN A 22 -6.285 -12.560 7.920 1.00 0.00 C ATOM 315 C GLN A 22 -7.715 -12.205 8.314 1.00 0.00 C ATOM 316 O GLN A 22 -8.448 -13.038 8.849 1.00 0.00 O ATOM 317 CB GLN A 22 -5.891 -13.902 8.538 1.00 0.00 C ATOM 318 CG GLN A 22 -4.404 -14.205 8.437 1.00 0.00 C ATOM 319 CD GLN A 22 -3.954 -14.452 7.011 1.00 0.00 C ATOM 320 OE1 GLN A 22 -2.907 -13.752 6.591 1.00 0.00 O flip ATOM 321 NE2 GLN A 22 -4.541 -15.263 6.294 1.00 0.00 N flip ATOM 0 H GLN A 22 -4.729 -11.190 7.604 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.236 -12.640 6.834 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.184 -13.909 9.588 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.450 -14.698 8.045 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.838 -13.371 8.853 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.174 -15.081 9.043 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.342 -15.780 6.658 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.226 -15.418 5.336 1.00 0.00 H new ATOM 330 N THR A 23 -8.107 -10.963 8.047 1.00 0.00 N ATOM 331 CA THR A 23 -9.449 -10.498 8.375 1.00 0.00 C ATOM 332 C THR A 23 -10.385 -10.634 7.181 1.00 0.00 C ATOM 333 O THR A 23 -10.003 -10.356 6.044 1.00 0.00 O ATOM 334 CB THR A 23 -9.436 -9.029 8.839 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.652 -8.723 9.530 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.270 -8.089 7.654 1.00 0.00 C ATOM 0 H THR A 23 -7.514 -10.261 7.604 1.00 0.00 H new ATOM 0 HA THR A 23 -9.811 -11.125 9.189 1.00 0.00 H new ATOM 0 HB THR A 23 -8.591 -8.891 9.513 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.635 -7.788 9.823 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.264 -7.057 8.006 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.330 -8.305 7.147 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.098 -8.230 6.959 1.00 0.00 H new ATOM 344 N LYS A 24 -11.615 -11.063 7.445 1.00 0.00 N ATOM 345 CA LYS A 24 -12.609 -11.234 6.392 1.00 0.00 C ATOM 346 C LYS A 24 -12.746 -9.963 5.561 1.00 0.00 C ATOM 347 O LYS A 24 -12.962 -8.877 6.100 1.00 0.00 O ATOM 348 CB LYS A 24 -13.963 -11.609 6.997 1.00 0.00 C ATOM 349 CG LYS A 24 -14.495 -10.583 7.982 1.00 0.00 C ATOM 350 CD LYS A 24 -15.565 -11.176 8.882 1.00 0.00 C ATOM 351 CE LYS A 24 -14.965 -11.763 10.150 1.00 0.00 C ATOM 352 NZ LYS A 24 -14.530 -13.174 9.956 1.00 0.00 N ATOM 0 H LYS A 24 -11.947 -11.299 8.380 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.274 -12.039 5.738 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.687 -11.738 6.193 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.872 -12.571 7.501 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -13.675 -10.203 8.592 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -14.907 -9.734 7.437 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.289 -10.405 9.144 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.107 -11.952 8.342 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.112 -11.160 10.461 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -15.699 -11.717 10.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.579 -13.680 10.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -15.155 -13.638 9.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.552 -13.190 9.603 1.00 0.00 H new ATOM 366 N LEU A 25 -12.620 -10.104 4.246 1.00 0.00 N ATOM 367 CA LEU A 25 -12.731 -8.967 3.339 1.00 0.00 C ATOM 368 C LEU A 25 -14.011 -9.051 2.514 1.00 0.00 C ATOM 369 O LEU A 25 -14.221 -10.012 1.775 1.00 0.00 O ATOM 370 CB LEU A 25 -11.516 -8.907 2.412 1.00 0.00 C ATOM 371 CG LEU A 25 -10.151 -9.064 3.083 1.00 0.00 C ATOM 372 CD1 LEU A 25 -9.105 -9.501 2.070 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.735 -7.764 3.756 1.00 0.00 C ATOM 0 H LEU A 25 -12.441 -10.995 3.784 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.767 -8.058 3.939 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.620 -9.688 1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.532 -7.952 1.886 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.230 -9.836 3.848 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.140 -9.607 2.566 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.397 -10.457 1.635 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.027 -8.752 1.282 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.761 -7.894 4.228 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.673 -6.972 3.010 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.472 -7.494 4.512 1.00 0.00 H new ATOM 385 N GLU A 26 -14.861 -8.037 2.645 1.00 0.00 N ATOM 386 CA GLU A 26 -16.120 -7.998 1.910 1.00 0.00 C ATOM 387 C GLU A 26 -15.883 -8.192 0.415 1.00 0.00 C ATOM 388 O GLU A 26 -14.873 -7.743 -0.129 1.00 0.00 O ATOM 389 CB GLU A 26 -16.838 -6.669 2.155 1.00 0.00 C ATOM 390 CG GLU A 26 -17.379 -6.521 3.568 1.00 0.00 C ATOM 391 CD GLU A 26 -17.730 -5.086 3.911 1.00 0.00 C ATOM 392 OE1 GLU A 26 -18.777 -4.602 3.432 1.00 0.00 O ATOM 393 OE2 GLU A 26 -16.958 -4.448 4.657 1.00 0.00 O ATOM 0 H GLU A 26 -14.701 -7.233 3.252 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.747 -8.814 2.270 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.148 -5.850 1.951 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.662 -6.575 1.448 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -18.266 -7.145 3.681 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -16.638 -6.889 4.277 1.00 0.00 H new ATOM 400 N LEU A 27 -16.821 -8.863 -0.244 1.00 0.00 N ATOM 401 CA LEU A 27 -16.716 -9.118 -1.677 1.00 0.00 C ATOM 402 C LEU A 27 -16.088 -7.929 -2.397 1.00 0.00 C ATOM 403 O LEU A 27 -15.257 -8.097 -3.288 1.00 0.00 O ATOM 404 CB LEU A 27 -18.096 -9.415 -2.265 1.00 0.00 C ATOM 405 CG LEU A 27 -18.123 -10.340 -3.482 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.287 -9.760 -4.612 1.00 0.00 C ATOM 407 CD2 LEU A 27 -17.625 -11.729 -3.106 1.00 0.00 C ATOM 0 H LEU A 27 -17.663 -9.240 0.191 1.00 0.00 H new ATOM 0 HA LEU A 27 -16.073 -9.986 -1.820 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.714 -9.858 -1.484 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -18.562 -8.469 -2.542 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.153 -10.426 -3.827 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.318 -10.432 -5.470 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.687 -8.787 -4.898 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.256 -9.644 -4.279 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -17.651 -12.375 -3.984 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.602 -11.661 -2.736 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.265 -12.147 -2.329 1.00 0.00 H new ATOM 419 N VAL A 28 -16.491 -6.725 -2.002 1.00 0.00 N ATOM 420 CA VAL A 28 -15.967 -5.507 -2.607 1.00 0.00 C ATOM 421 C VAL A 28 -14.547 -5.222 -2.128 1.00 0.00 C ATOM 422 O VAL A 28 -13.698 -4.780 -2.901 1.00 0.00 O ATOM 423 CB VAL A 28 -16.858 -4.292 -2.287 1.00 0.00 C ATOM 424 CG1 VAL A 28 -16.930 -4.064 -0.785 1.00 0.00 C ATOM 425 CG2 VAL A 28 -16.342 -3.051 -2.999 1.00 0.00 C ATOM 0 H VAL A 28 -17.179 -6.568 -1.265 1.00 0.00 H new ATOM 0 HA VAL A 28 -15.959 -5.668 -3.685 1.00 0.00 H new ATOM 0 HB VAL A 28 -17.866 -4.497 -2.648 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -17.564 -3.202 -0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.350 -4.947 -0.303 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -15.928 -3.880 -0.397 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -16.983 -2.202 -2.762 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -15.324 -2.840 -2.671 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -16.348 -3.220 -4.076 1.00 0.00 H new ATOM 435 N GLN A 29 -14.298 -5.480 -0.848 1.00 0.00 N ATOM 436 CA GLN A 29 -12.981 -5.251 -0.266 1.00 0.00 C ATOM 437 C GLN A 29 -11.912 -6.044 -1.010 1.00 0.00 C ATOM 438 O GLN A 29 -10.975 -5.471 -1.565 1.00 0.00 O ATOM 439 CB GLN A 29 -12.981 -5.636 1.214 1.00 0.00 C ATOM 440 CG GLN A 29 -13.355 -4.491 2.141 1.00 0.00 C ATOM 441 CD GLN A 29 -12.529 -3.244 1.892 1.00 0.00 C ATOM 442 OE1 GLN A 29 -12.968 -2.322 1.203 1.00 0.00 O ATOM 443 NE2 GLN A 29 -11.326 -3.209 2.452 1.00 0.00 N ATOM 0 H GLN A 29 -14.990 -5.847 -0.195 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.750 -4.190 -0.358 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.679 -6.459 1.367 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.991 -6.003 1.485 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -14.411 -4.254 2.012 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.224 -4.808 3.175 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.003 -3.995 3.015 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.725 -2.396 2.319 1.00 0.00 H new ATOM 452 N GLN A 30 -12.059 -7.365 -1.016 1.00 0.00 N ATOM 453 CA GLN A 30 -11.104 -8.236 -1.691 1.00 0.00 C ATOM 454 C GLN A 30 -10.545 -7.566 -2.942 1.00 0.00 C ATOM 455 O GLN A 30 -9.379 -7.752 -3.288 1.00 0.00 O ATOM 456 CB GLN A 30 -11.767 -9.564 -2.063 1.00 0.00 C ATOM 457 CG GLN A 30 -12.186 -10.392 -0.859 1.00 0.00 C ATOM 458 CD GLN A 30 -12.566 -11.812 -1.232 1.00 0.00 C ATOM 459 OE1 GLN A 30 -11.717 -12.610 -1.629 1.00 0.00 O ATOM 460 NE2 GLN A 30 -13.848 -12.134 -1.106 1.00 0.00 N ATOM 0 H GLN A 30 -12.829 -7.855 -0.562 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.279 -8.429 -1.005 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.644 -9.363 -2.678 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.077 -10.147 -2.672 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.370 -10.416 -0.137 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -13.032 -9.910 -0.368 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.518 -11.440 -0.773 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.163 -13.075 -1.342 1.00 0.00 H new ATOM 469 N GLU A 31 -11.385 -6.786 -3.615 1.00 0.00 N ATOM 470 CA GLU A 31 -10.974 -6.089 -4.828 1.00 0.00 C ATOM 471 C GLU A 31 -10.162 -4.842 -4.490 1.00 0.00 C ATOM 472 O GLU A 31 -9.066 -4.639 -5.016 1.00 0.00 O ATOM 473 CB GLU A 31 -12.198 -5.703 -5.661 1.00 0.00 C ATOM 474 CG GLU A 31 -12.867 -6.884 -6.343 1.00 0.00 C ATOM 475 CD GLU A 31 -11.901 -7.697 -7.182 1.00 0.00 C ATOM 476 OE1 GLU A 31 -11.131 -8.490 -6.601 1.00 0.00 O ATOM 477 OE2 GLU A 31 -11.915 -7.541 -8.421 1.00 0.00 O ATOM 0 H GLU A 31 -12.354 -6.621 -3.341 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.346 -6.764 -5.409 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -12.924 -5.207 -5.016 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -11.898 -4.979 -6.419 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.317 -7.528 -5.587 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.677 -6.522 -6.976 1.00 0.00 H new ATOM 484 N LEU A 32 -10.706 -4.009 -3.610 1.00 0.00 N ATOM 485 CA LEU A 32 -10.033 -2.781 -3.202 1.00 0.00 C ATOM 486 C LEU A 32 -8.725 -3.091 -2.480 1.00 0.00 C ATOM 487 O LEU A 32 -7.642 -2.783 -2.977 1.00 0.00 O ATOM 488 CB LEU A 32 -10.945 -1.954 -2.294 1.00 0.00 C ATOM 489 CG LEU A 32 -11.847 -0.938 -2.996 1.00 0.00 C ATOM 490 CD1 LEU A 32 -13.058 -1.629 -3.603 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.283 0.149 -2.024 1.00 0.00 C ATOM 0 H LEU A 32 -11.611 -4.161 -3.165 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.805 -2.206 -4.099 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.575 -2.638 -1.725 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.323 -1.422 -1.575 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.279 -0.472 -3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.688 -0.890 -4.098 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.727 -2.370 -4.331 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.628 -2.123 -2.816 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.924 0.863 -2.541 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.833 -0.301 -1.198 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.404 0.664 -1.637 1.00 0.00 H new ATOM 503 N GLY A 33 -8.833 -3.704 -1.306 1.00 0.00 N ATOM 504 CA GLY A 33 -7.652 -4.048 -0.536 1.00 0.00 C ATOM 505 C GLY A 33 -6.539 -4.606 -1.401 1.00 0.00 C ATOM 506 O GLY A 33 -5.366 -4.304 -1.186 1.00 0.00 O ATOM 0 H GLY A 33 -9.718 -3.969 -0.874 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.292 -3.162 -0.013 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.919 -4.781 0.225 1.00 0.00 H new ATOM 510 N SER A 34 -6.908 -5.426 -2.380 1.00 0.00 N ATOM 511 CA SER A 34 -5.931 -6.033 -3.277 1.00 0.00 C ATOM 512 C SER A 34 -4.796 -5.061 -3.582 1.00 0.00 C ATOM 513 O SER A 34 -4.982 -3.844 -3.560 1.00 0.00 O ATOM 514 CB SER A 34 -6.606 -6.472 -4.578 1.00 0.00 C ATOM 515 OG SER A 34 -6.744 -5.382 -5.474 1.00 0.00 O ATOM 0 H SER A 34 -7.876 -5.685 -2.572 1.00 0.00 H new ATOM 0 HA SER A 34 -5.512 -6.908 -2.780 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.019 -7.261 -5.048 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.587 -6.893 -4.358 1.00 0.00 H new ATOM 0 HG SER A 34 -7.369 -4.727 -5.099 1.00 0.00 H new ATOM 521 N CYS A 35 -3.618 -5.607 -3.867 1.00 0.00 N ATOM 522 CA CYS A 35 -2.451 -4.790 -4.177 1.00 0.00 C ATOM 523 C CYS A 35 -1.844 -5.195 -5.517 1.00 0.00 C ATOM 524 O CYS A 35 -2.328 -6.115 -6.177 1.00 0.00 O ATOM 525 CB CYS A 35 -1.403 -4.920 -3.070 1.00 0.00 C ATOM 526 SG CYS A 35 -0.346 -3.450 -2.870 1.00 0.00 S ATOM 0 H CYS A 35 -3.447 -6.612 -3.890 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.773 -3.751 -4.243 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.910 -5.121 -2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.771 -5.782 -3.282 1.00 0.00 H new ATOM 0 HG CYS A 35 0.896 -3.779 -3.065 1.00 0.00 H new ATOM 531 N ARG A 36 -0.781 -4.502 -5.913 1.00 0.00 N ATOM 532 CA ARG A 36 -0.108 -4.788 -7.174 1.00 0.00 C ATOM 533 C ARG A 36 0.932 -5.891 -6.997 1.00 0.00 C ATOM 534 O ARG A 36 1.110 -6.738 -7.873 1.00 0.00 O ATOM 535 CB ARG A 36 0.560 -3.525 -7.718 1.00 0.00 C ATOM 536 CG ARG A 36 -0.243 -2.257 -7.474 1.00 0.00 C ATOM 537 CD ARG A 36 0.117 -1.169 -8.473 1.00 0.00 C ATOM 538 NE ARG A 36 -1.014 -0.290 -8.755 1.00 0.00 N ATOM 539 CZ ARG A 36 -1.555 0.524 -7.856 1.00 0.00 C ATOM 540 NH1 ARG A 36 -1.070 0.571 -6.623 1.00 0.00 N ATOM 541 NH2 ARG A 36 -2.583 1.294 -8.189 1.00 0.00 N ATOM 0 H ARG A 36 -0.367 -3.738 -5.378 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.858 -5.130 -7.888 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.542 -3.417 -7.258 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.721 -3.642 -8.790 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.308 -2.480 -7.545 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.059 -1.898 -6.461 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.946 -0.579 -8.083 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.460 -1.627 -9.401 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.411 -0.302 -9.695 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.280 -0.019 -6.363 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.487 1.197 -5.934 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.959 1.261 -9.137 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.997 1.919 -7.497 1.00 0.00 H new ATOM 555 N CYS A 37 1.616 -5.874 -5.858 1.00 0.00 N ATOM 556 CA CYS A 37 2.639 -6.871 -5.566 1.00 0.00 C ATOM 557 C CYS A 37 2.115 -8.281 -5.826 1.00 0.00 C ATOM 558 O CYS A 37 2.802 -9.109 -6.423 1.00 0.00 O ATOM 559 CB CYS A 37 3.101 -6.747 -4.113 1.00 0.00 C ATOM 560 SG CYS A 37 1.741 -6.695 -2.902 1.00 0.00 S ATOM 0 H CYS A 37 1.480 -5.181 -5.122 1.00 0.00 H new ATOM 0 HA CYS A 37 3.487 -6.690 -6.227 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.752 -7.589 -3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.700 -5.842 -4.009 1.00 0.00 H new ATOM 0 HG CYS A 37 2.232 -6.591 -1.703 1.00 0.00 H new ATOM 565 N GLY A 38 0.894 -8.545 -5.373 1.00 0.00 N ATOM 566 CA GLY A 38 0.298 -9.854 -5.566 1.00 0.00 C ATOM 567 C GLY A 38 -0.332 -10.397 -4.299 1.00 0.00 C ATOM 568 O GLY A 38 -0.463 -11.610 -4.133 1.00 0.00 O ATOM 0 H GLY A 38 0.306 -7.876 -4.876 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.459 -9.793 -6.347 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.061 -10.549 -5.915 1.00 0.00 H new ATOM 572 N TYR A 39 -0.721 -9.498 -3.402 1.00 0.00 N ATOM 573 CA TYR A 39 -1.337 -9.894 -2.141 1.00 0.00 C ATOM 574 C TYR A 39 -2.538 -9.009 -1.820 1.00 0.00 C ATOM 575 O TYR A 39 -2.587 -7.843 -2.211 1.00 0.00 O ATOM 576 CB TYR A 39 -0.316 -9.820 -1.005 1.00 0.00 C ATOM 577 CG TYR A 39 0.654 -10.980 -0.985 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.829 -10.941 -1.724 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.394 -12.114 -0.226 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.717 -11.999 -1.709 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.277 -13.177 -0.204 1.00 0.00 C ATOM 582 CZ TYR A 39 2.437 -13.115 -0.948 1.00 0.00 C ATOM 583 OH TYR A 39 3.320 -14.170 -0.929 1.00 0.00 O ATOM 0 H TYR A 39 -0.621 -8.490 -3.524 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.683 -10.923 -2.242 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.245 -8.890 -1.092 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.846 -9.784 -0.053 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.052 -10.069 -2.321 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.514 -12.166 0.357 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.626 -11.953 -2.290 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.060 -14.051 0.392 1.00 0.00 H new ATOM 0 HH TYR A 39 2.974 -14.876 -0.343 1.00 0.00 H new ATOM 593 N VAL A 40 -3.505 -9.573 -1.102 1.00 0.00 N ATOM 594 CA VAL A 40 -4.705 -8.836 -0.726 1.00 0.00 C ATOM 595 C VAL A 40 -4.725 -8.546 0.771 1.00 0.00 C ATOM 596 O VAL A 40 -4.562 -9.450 1.591 1.00 0.00 O ATOM 597 CB VAL A 40 -5.981 -9.611 -1.104 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.209 -8.948 -0.497 1.00 0.00 C ATOM 599 CG2 VAL A 40 -6.113 -9.713 -2.616 1.00 0.00 C ATOM 0 H VAL A 40 -3.480 -10.537 -0.770 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.684 -7.895 -1.276 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.906 -10.620 -0.699 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.101 -9.510 -0.775 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.114 -8.932 0.589 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.293 -7.927 -0.869 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.020 -10.264 -2.866 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.166 -8.712 -3.045 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.247 -10.236 -3.022 1.00 0.00 H new ATOM 609 N PHE A 41 -4.926 -7.280 1.120 1.00 0.00 N ATOM 610 CA PHE A 41 -4.967 -6.870 2.519 1.00 0.00 C ATOM 611 C PHE A 41 -6.269 -6.138 2.833 1.00 0.00 C ATOM 612 O PHE A 41 -7.061 -5.844 1.938 1.00 0.00 O ATOM 613 CB PHE A 41 -3.772 -5.971 2.844 1.00 0.00 C ATOM 614 CG PHE A 41 -2.499 -6.401 2.173 1.00 0.00 C ATOM 615 CD1 PHE A 41 -2.178 -5.940 0.906 1.00 0.00 C ATOM 616 CD2 PHE A 41 -1.623 -7.266 2.809 1.00 0.00 C ATOM 617 CE1 PHE A 41 -1.007 -6.333 0.286 1.00 0.00 C ATOM 618 CE2 PHE A 41 -0.451 -7.663 2.194 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.143 -7.197 0.931 1.00 0.00 C ATOM 0 H PHE A 41 -5.063 -6.520 0.454 1.00 0.00 H new ATOM 0 HA PHE A 41 -4.917 -7.767 3.137 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -4.004 -4.949 2.544 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.619 -5.960 3.923 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.851 -5.266 0.397 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.859 -7.634 3.797 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.768 -5.965 -0.701 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.224 -8.337 2.701 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.772 -7.507 0.448 1.00 0.00 H new ATOM 629 N CYS A 42 -6.482 -5.847 4.112 1.00 0.00 N ATOM 630 CA CYS A 42 -7.687 -5.150 4.547 1.00 0.00 C ATOM 631 C CYS A 42 -7.552 -3.645 4.336 1.00 0.00 C ATOM 632 O CYS A 42 -6.515 -3.163 3.880 1.00 0.00 O ATOM 633 CB CYS A 42 -7.968 -5.446 6.022 1.00 0.00 C ATOM 634 SG CYS A 42 -6.621 -4.959 7.147 1.00 0.00 S ATOM 0 H CYS A 42 -5.836 -6.083 4.865 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.522 -5.510 3.945 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -8.880 -4.928 6.318 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.156 -6.513 6.138 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.278 -5.977 7.879 1.00 0.00 H new ATOM 639 N MET A 43 -8.606 -2.909 4.670 1.00 0.00 N ATOM 640 CA MET A 43 -8.605 -1.458 4.518 1.00 0.00 C ATOM 641 C MET A 43 -7.578 -0.816 5.446 1.00 0.00 C ATOM 642 O MET A 43 -7.334 0.389 5.378 1.00 0.00 O ATOM 643 CB MET A 43 -9.996 -0.892 4.809 1.00 0.00 C ATOM 644 CG MET A 43 -10.192 0.528 4.303 1.00 0.00 C ATOM 645 SD MET A 43 -11.410 1.446 5.264 1.00 0.00 S ATOM 646 CE MET A 43 -10.412 1.982 6.651 1.00 0.00 C ATOM 0 H MET A 43 -9.472 -3.293 5.048 1.00 0.00 H new ATOM 0 HA MET A 43 -8.335 -1.225 3.488 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.745 -1.538 4.352 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.170 -0.913 5.885 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.239 1.055 4.334 1.00 0.00 H new ATOM 0 HG3 MET A 43 -10.506 0.498 3.260 1.00 0.00 H new ATOM 0 HE1 MET A 43 -11.026 2.565 7.338 1.00 0.00 H new ATOM 0 HE2 MET A 43 -10.013 1.111 7.171 1.00 0.00 H new ATOM 0 HE3 MET A 43 -9.588 2.597 6.290 1.00 0.00 H new ATOM 656 N LEU A 44 -6.979 -1.627 6.311 1.00 0.00 N ATOM 657 CA LEU A 44 -5.978 -1.138 7.252 1.00 0.00 C ATOM 658 C LEU A 44 -4.570 -1.479 6.776 1.00 0.00 C ATOM 659 O LEU A 44 -3.610 -0.773 7.087 1.00 0.00 O ATOM 660 CB LEU A 44 -6.219 -1.736 8.639 1.00 0.00 C ATOM 661 CG LEU A 44 -7.622 -1.548 9.218 1.00 0.00 C ATOM 662 CD1 LEU A 44 -7.843 -2.482 10.397 1.00 0.00 C ATOM 663 CD2 LEU A 44 -7.837 -0.100 9.634 1.00 0.00 C ATOM 0 H LEU A 44 -7.169 -2.627 6.380 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.069 -0.053 7.310 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.007 -2.804 8.594 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.500 -1.297 9.331 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.350 -1.795 8.445 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -8.847 -2.334 10.796 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.732 -3.515 10.068 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.109 -2.268 11.174 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.840 0.016 10.044 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.102 0.174 10.391 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.723 0.549 8.766 1.00 0.00 H new ATOM 675 N HIS A 45 -4.454 -2.565 6.019 1.00 0.00 N ATOM 676 CA HIS A 45 -3.162 -2.998 5.497 1.00 0.00 C ATOM 677 C HIS A 45 -3.157 -2.973 3.971 1.00 0.00 C ATOM 678 O HIS A 45 -2.291 -3.573 3.334 1.00 0.00 O ATOM 679 CB HIS A 45 -2.832 -4.405 5.997 1.00 0.00 C ATOM 680 CG HIS A 45 -2.576 -4.472 7.471 1.00 0.00 C ATOM 681 ND1 HIS A 45 -3.079 -5.470 8.278 1.00 0.00 N ATOM 682 CD2 HIS A 45 -1.862 -3.657 8.283 1.00 0.00 C ATOM 683 CE1 HIS A 45 -2.688 -5.266 9.523 1.00 0.00 C ATOM 684 NE2 HIS A 45 -1.948 -4.173 9.553 1.00 0.00 N ATOM 0 H HIS A 45 -5.238 -3.161 5.753 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.401 -2.305 5.857 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.657 -5.073 5.749 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.954 -4.773 5.467 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.325 -2.768 7.987 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.932 -5.887 10.372 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.511 -3.776 10.385 1.00 0.00 H new ATOM 692 N ARG A 46 -4.129 -2.277 3.392 1.00 0.00 N ATOM 693 CA ARG A 46 -4.238 -2.176 1.942 1.00 0.00 C ATOM 694 C ARG A 46 -3.111 -1.319 1.371 1.00 0.00 C ATOM 695 O ARG A 46 -2.640 -1.556 0.257 1.00 0.00 O ATOM 696 CB ARG A 46 -5.592 -1.583 1.550 1.00 0.00 C ATOM 697 CG ARG A 46 -5.936 -0.304 2.296 1.00 0.00 C ATOM 698 CD ARG A 46 -6.793 0.622 1.448 1.00 0.00 C ATOM 699 NE ARG A 46 -6.101 1.051 0.236 1.00 0.00 N ATOM 700 CZ ARG A 46 -6.377 2.180 -0.408 1.00 0.00 C ATOM 701 NH1 ARG A 46 -7.326 2.989 0.043 1.00 0.00 N ATOM 702 NH2 ARG A 46 -5.703 2.502 -1.504 1.00 0.00 N ATOM 0 H ARG A 46 -4.853 -1.774 3.905 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.155 -3.180 1.526 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.594 -1.381 0.479 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.371 -2.323 1.736 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.465 -0.550 3.217 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.018 0.209 2.583 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.718 0.113 1.176 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.072 1.497 2.035 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.365 0.451 -0.137 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.846 2.745 0.886 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.536 3.855 -0.453 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.972 1.883 -1.853 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.916 3.369 -1.997 1.00 0.00 H new ATOM 716 N LEU A 47 -2.685 -0.323 2.140 1.00 0.00 N ATOM 717 CA LEU A 47 -1.614 0.570 1.711 1.00 0.00 C ATOM 718 C LEU A 47 -0.293 -0.183 1.589 1.00 0.00 C ATOM 719 O LEU A 47 -0.052 -1.178 2.273 1.00 0.00 O ATOM 720 CB LEU A 47 -1.464 1.729 2.697 1.00 0.00 C ATOM 721 CG LEU A 47 -2.663 2.670 2.814 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.710 3.307 4.195 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.609 3.740 1.733 1.00 0.00 C ATOM 0 H LEU A 47 -3.064 -0.113 3.063 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.877 0.967 0.730 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.254 1.316 3.684 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.593 2.317 2.406 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.573 2.086 2.675 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.570 3.973 4.259 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.797 2.528 4.952 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.796 3.877 4.364 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.470 4.401 1.832 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.692 4.320 1.841 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.626 3.267 0.751 1.00 0.00 H new ATOM 735 N PRO A 48 0.585 0.302 0.698 1.00 0.00 N ATOM 736 CA PRO A 48 1.898 -0.308 0.468 1.00 0.00 C ATOM 737 C PRO A 48 2.842 -0.117 1.650 1.00 0.00 C ATOM 738 O PRO A 48 3.458 -1.071 2.124 1.00 0.00 O ATOM 739 CB PRO A 48 2.423 0.436 -0.762 1.00 0.00 C ATOM 740 CG PRO A 48 1.723 1.750 -0.739 1.00 0.00 C ATOM 741 CD PRO A 48 0.364 1.484 -0.152 1.00 0.00 C ATOM 0 HA PRO A 48 1.828 -1.387 0.333 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.505 0.563 -0.716 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.205 -0.112 -1.679 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.273 2.475 -0.138 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.640 2.166 -1.743 1.00 0.00 H new ATOM 0 HD2 PRO A 48 0.003 2.334 0.427 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.377 1.289 -0.927 1.00 0.00 H new ATOM 749 N GLU A 49 2.949 1.122 2.121 1.00 0.00 N ATOM 750 CA GLU A 49 3.819 1.437 3.248 1.00 0.00 C ATOM 751 C GLU A 49 3.453 0.597 4.469 1.00 0.00 C ATOM 752 O GLU A 49 4.289 0.350 5.337 1.00 0.00 O ATOM 753 CB GLU A 49 3.727 2.925 3.592 1.00 0.00 C ATOM 754 CG GLU A 49 2.356 3.350 4.092 1.00 0.00 C ATOM 755 CD GLU A 49 2.423 4.526 5.046 1.00 0.00 C ATOM 756 OE1 GLU A 49 2.725 5.647 4.585 1.00 0.00 O ATOM 757 OE2 GLU A 49 2.172 4.327 6.253 1.00 0.00 O ATOM 0 H GLU A 49 2.445 1.923 1.740 1.00 0.00 H new ATOM 0 HA GLU A 49 4.844 1.201 2.960 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.471 3.160 4.353 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.980 3.510 2.708 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.728 3.613 3.241 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.878 2.508 4.592 1.00 0.00 H new ATOM 764 N GLN A 50 2.198 0.163 4.527 1.00 0.00 N ATOM 765 CA GLN A 50 1.721 -0.647 5.641 1.00 0.00 C ATOM 766 C GLN A 50 2.369 -2.028 5.627 1.00 0.00 C ATOM 767 O GLN A 50 2.766 -2.549 6.669 1.00 0.00 O ATOM 768 CB GLN A 50 0.199 -0.784 5.585 1.00 0.00 C ATOM 769 CG GLN A 50 -0.541 0.479 5.993 1.00 0.00 C ATOM 770 CD GLN A 50 -0.352 0.818 7.459 1.00 0.00 C ATOM 771 OE1 GLN A 50 0.249 0.052 8.213 1.00 0.00 O ATOM 772 NE2 GLN A 50 -0.865 1.971 7.871 1.00 0.00 N ATOM 0 H GLN A 50 1.494 0.359 3.816 1.00 0.00 H new ATOM 0 HA GLN A 50 1.999 -0.145 6.568 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.096 -1.056 4.572 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.108 -1.602 6.237 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.193 1.313 5.383 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.604 0.355 5.787 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.355 2.575 7.212 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.769 2.252 8.847 1.00 0.00 H new ATOM 781 N HIS A 51 2.472 -2.615 4.439 1.00 0.00 N ATOM 782 CA HIS A 51 3.072 -3.936 4.289 1.00 0.00 C ATOM 783 C HIS A 51 4.387 -3.852 3.520 1.00 0.00 C ATOM 784 O HIS A 51 4.728 -4.753 2.753 1.00 0.00 O ATOM 785 CB HIS A 51 2.107 -4.879 3.570 1.00 0.00 C ATOM 786 CG HIS A 51 1.747 -4.428 2.188 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.612 -3.697 1.908 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.380 -4.607 1.005 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.561 -3.447 0.611 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.623 -3.988 0.041 1.00 0.00 N ATOM 0 H HIS A 51 2.148 -2.197 3.567 1.00 0.00 H new ATOM 0 HA HIS A 51 3.278 -4.329 5.285 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.555 -5.871 3.514 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.196 -4.974 4.161 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -0.080 -3.396 2.594 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.307 -5.138 0.849 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.216 -2.895 0.104 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.845 -3.952 -0.954 1.00 0.00 H new ATOM 798 N ASP A 52 5.120 -2.764 3.730 1.00 0.00 N ATOM 799 CA ASP A 52 6.398 -2.562 3.056 1.00 0.00 C ATOM 800 C ASP A 52 6.375 -3.164 1.655 1.00 0.00 C ATOM 801 O ASP A 52 7.311 -3.853 1.248 1.00 0.00 O ATOM 802 CB ASP A 52 7.533 -3.182 3.873 1.00 0.00 C ATOM 803 CG ASP A 52 8.018 -2.266 4.979 1.00 0.00 C ATOM 804 OD1 ASP A 52 7.214 -1.439 5.459 1.00 0.00 O ATOM 805 OD2 ASP A 52 9.201 -2.375 5.365 1.00 0.00 O ATOM 0 H ASP A 52 4.852 -2.009 4.361 1.00 0.00 H new ATOM 0 HA ASP A 52 6.568 -1.489 2.968 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.193 -4.122 4.307 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.366 -3.420 3.211 1.00 0.00 H new ATOM 810 N CYS A 53 5.299 -2.900 0.921 1.00 0.00 N ATOM 811 CA CYS A 53 5.152 -3.417 -0.435 1.00 0.00 C ATOM 812 C CYS A 53 6.498 -3.446 -1.154 1.00 0.00 C ATOM 813 O CYS A 53 7.283 -2.502 -1.067 1.00 0.00 O ATOM 814 CB CYS A 53 4.159 -2.562 -1.224 1.00 0.00 C ATOM 815 SG CYS A 53 3.653 -3.289 -2.816 1.00 0.00 S ATOM 0 H CYS A 53 4.516 -2.331 1.242 1.00 0.00 H new ATOM 0 HA CYS A 53 4.772 -4.436 -0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.271 -2.398 -0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.604 -1.584 -1.408 1.00 0.00 H new ATOM 0 HG CYS A 53 2.983 -4.382 -2.601 1.00 0.00 H new ATOM 820 N THR A 54 6.758 -4.538 -1.867 1.00 0.00 N ATOM 821 CA THR A 54 8.007 -4.693 -2.601 1.00 0.00 C ATOM 822 C THR A 54 7.941 -3.990 -3.952 1.00 0.00 C ATOM 823 O THR A 54 8.952 -3.504 -4.460 1.00 0.00 O ATOM 824 CB THR A 54 8.348 -6.178 -2.824 1.00 0.00 C ATOM 825 OG1 THR A 54 9.604 -6.296 -3.500 1.00 0.00 O ATOM 826 CG2 THR A 54 7.262 -6.867 -3.636 1.00 0.00 C ATOM 0 H THR A 54 6.119 -5.329 -1.951 1.00 0.00 H new ATOM 0 HA THR A 54 8.789 -4.236 -1.994 1.00 0.00 H new ATOM 0 HB THR A 54 8.413 -6.663 -1.850 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.814 -7.243 -3.637 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.525 -7.915 -3.780 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.313 -6.801 -3.104 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.168 -6.379 -4.606 1.00 0.00 H new ATOM 834 N PHE A 55 6.746 -3.939 -4.530 1.00 0.00 N ATOM 835 CA PHE A 55 6.549 -3.295 -5.823 1.00 0.00 C ATOM 836 C PHE A 55 7.065 -1.860 -5.801 1.00 0.00 C ATOM 837 O PHE A 55 7.311 -1.294 -4.735 1.00 0.00 O ATOM 838 CB PHE A 55 5.066 -3.310 -6.203 1.00 0.00 C ATOM 839 CG PHE A 55 4.828 -3.336 -7.686 1.00 0.00 C ATOM 840 CD1 PHE A 55 4.787 -2.158 -8.415 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.645 -4.538 -8.351 1.00 0.00 C ATOM 842 CE1 PHE A 55 4.568 -2.178 -9.780 1.00 0.00 C ATOM 843 CE2 PHE A 55 4.426 -4.564 -9.716 1.00 0.00 C ATOM 844 CZ PHE A 55 4.387 -3.383 -10.430 1.00 0.00 C ATOM 0 H PHE A 55 5.899 -4.336 -4.123 1.00 0.00 H new ATOM 0 HA PHE A 55 7.114 -3.854 -6.569 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.592 -4.182 -5.752 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.582 -2.429 -5.781 1.00 0.00 H new ATOM 0 HD1 PHE A 55 4.928 -1.213 -7.911 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.674 -5.465 -7.797 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.539 -1.253 -10.337 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.286 -5.507 -10.223 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.215 -3.401 -11.496 1.00 0.00 H new