USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 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 9 MET CE :methyl -165:sc= -0.103 (180deg=-0.456) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.162 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 25:sc= 0.086 USER MOD Single : A 38 THR OG1 : rot 10:sc= 1.25 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 170:sc= -0.0413 (180deg=-0.215) USER MOD Single : A 52 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 55 HIS : no HE2:sc= 0.318 K(o=0.32,f=-1.3) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 6.179 -9.895 5.194 1.00 10.00 N ATOM 141 CA MET A 9 5.955 -9.875 6.646 1.00 10.00 C ATOM 142 C MET A 9 4.779 -8.945 7.019 1.00 10.00 C ATOM 143 O MET A 9 4.621 -7.862 6.438 1.00 50.00 O ATOM 144 CB MET A 9 7.255 -9.450 7.383 1.00 50.00 C ATOM 145 CG MET A 9 7.778 -8.041 7.029 1.00 50.00 C ATOM 146 SD MET A 9 9.318 -7.629 7.882 1.00 50.00 S ATOM 147 CE MET A 9 8.833 -7.727 9.608 1.00 75.00 C ATOM 0 HA MET A 9 5.688 -10.883 6.965 1.00 10.00 H new ATOM 0 HB2 MET A 9 7.076 -9.495 8.457 1.00 50.00 H new ATOM 0 HB3 MET A 9 8.035 -10.177 7.159 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.936 -7.977 5.952 1.00 50.00 H new ATOM 0 HG3 MET A 9 7.018 -7.302 7.284 1.00 50.00 H new ATOM 0 HE1 MET A 9 9.591 -7.246 10.227 1.00 75.00 H new ATOM 0 HE2 MET A 9 7.877 -7.222 9.747 1.00 75.00 H new ATOM 0 HE3 MET A 9 8.736 -8.773 9.900 1.00 75.00 H new ATOM 157 N VAL A 10 3.935 -9.409 7.958 1.00 10.00 N ATOM 158 CA VAL A 10 2.837 -8.606 8.518 1.00 10.00 C ATOM 159 C VAL A 10 3.424 -7.389 9.280 1.00 10.00 C ATOM 160 O VAL A 10 4.305 -7.547 10.140 1.00 50.00 O ATOM 161 CB VAL A 10 1.909 -9.482 9.445 1.00 50.00 C ATOM 162 CG1 VAL A 10 1.174 -10.570 8.621 1.00 50.00 C ATOM 163 CG2 VAL A 10 2.707 -10.131 10.603 1.00 50.00 C ATOM 0 H VAL A 10 3.996 -10.349 8.348 1.00 10.00 H new ATOM 0 HA VAL A 10 2.212 -8.237 7.705 1.00 10.00 H new ATOM 0 HB VAL A 10 1.167 -8.815 9.883 1.00 50.00 H new ATOM 0 HG11 VAL A 10 0.540 -11.161 9.282 1.00 50.00 H new ATOM 0 HG12 VAL A 10 0.558 -10.094 7.858 1.00 50.00 H new ATOM 0 HG13 VAL A 10 1.906 -11.221 8.143 1.00 50.00 H new ATOM 0 HG21 VAL A 10 2.034 -10.726 11.220 1.00 50.00 H new ATOM 0 HG22 VAL A 10 3.487 -10.773 10.193 1.00 50.00 H new ATOM 0 HG23 VAL A 10 3.163 -9.351 11.213 1.00 50.00 H new ATOM 173 N GLY A 11 2.966 -6.184 8.912 1.00 10.00 N ATOM 174 CA GLY A 11 3.540 -4.938 9.422 1.00 10.00 C ATOM 175 C GLY A 11 4.342 -4.188 8.362 1.00 10.00 C ATOM 176 O GLY A 11 5.016 -3.201 8.696 1.00 50.00 O ATOM 0 H GLY A 11 2.194 -6.049 8.259 1.00 10.00 H new ATOM 0 HA2 GLY A 11 2.739 -4.296 9.789 1.00 10.00 H new ATOM 0 HA3 GLY A 11 4.185 -5.160 10.272 1.00 10.00 H new ATOM 180 N ASP A 12 4.273 -4.654 7.086 1.00 10.00 N ATOM 181 CA ASP A 12 5.100 -4.105 5.979 1.00 10.00 C ATOM 182 C ASP A 12 4.661 -2.657 5.663 1.00 10.00 C ATOM 183 O ASP A 12 3.559 -2.423 5.187 1.00 50.00 O ATOM 184 CB ASP A 12 4.985 -5.003 4.705 1.00 50.00 C ATOM 185 CG ASP A 12 5.933 -4.625 3.536 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.749 -3.684 3.656 1.00 50.00 O ATOM 187 OD2 ASP A 12 5.864 -5.279 2.477 1.00 50.00 O ATOM 0 H ASP A 12 3.651 -5.410 6.799 1.00 10.00 H new ATOM 0 HA ASP A 12 6.144 -4.097 6.293 1.00 10.00 H new ATOM 0 HB2 ASP A 12 5.182 -6.036 4.991 1.00 50.00 H new ATOM 0 HB3 ASP A 12 3.957 -4.963 4.344 1.00 50.00 H new ATOM 192 N THR A 13 5.549 -1.699 5.925 1.00 10.00 N ATOM 193 CA THR A 13 5.243 -0.274 5.776 1.00 10.00 C ATOM 194 C THR A 13 5.288 0.155 4.296 1.00 10.00 C ATOM 195 O THR A 13 6.258 -0.117 3.590 1.00 50.00 O ATOM 196 CB THR A 13 6.221 0.564 6.639 1.00 50.00 C ATOM 197 OG1 THR A 13 6.079 0.165 8.019 1.00 50.00 O ATOM 198 CG2 THR A 13 5.986 2.083 6.507 1.00 50.00 C ATOM 0 H THR A 13 6.499 -1.886 6.246 1.00 10.00 H new ATOM 0 HA THR A 13 4.227 -0.094 6.129 1.00 10.00 H new ATOM 0 HB THR A 13 7.232 0.372 6.279 1.00 50.00 H new ATOM 0 HG1 THR A 13 6.694 0.687 8.575 1.00 50.00 H new ATOM 0 HG21 THR A 13 6.700 2.617 7.134 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.120 2.383 5.468 1.00 50.00 H new ATOM 0 HG23 THR A 13 4.972 2.323 6.826 1.00 50.00 H new ATOM 206 N VAL A 14 4.210 0.791 3.822 1.00 10.00 N ATOM 207 CA VAL A 14 4.116 1.343 2.458 1.00 10.00 C ATOM 208 C VAL A 14 3.420 2.704 2.501 1.00 10.00 C ATOM 209 O VAL A 14 3.068 3.216 3.571 1.00 50.00 O ATOM 210 CB VAL A 14 3.335 0.396 1.460 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.022 -0.982 1.316 1.00 50.00 C ATOM 212 CG2 VAL A 14 1.838 0.268 1.856 1.00 50.00 C ATOM 0 H VAL A 14 3.368 0.940 4.378 1.00 10.00 H new ATOM 0 HA VAL A 14 5.136 1.439 2.086 1.00 10.00 H new ATOM 0 HB VAL A 14 3.367 0.862 0.475 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.454 -1.601 0.622 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.034 -0.846 0.935 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.063 -1.472 2.289 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.330 -0.389 1.150 1.00 50.00 H new ATOM 0 HG22 VAL A 14 1.762 -0.149 2.860 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.371 1.253 1.836 1.00 50.00 H new ATOM 222 N TRP A 15 3.259 3.277 1.319 1.00 10.00 N ATOM 223 CA TRP A 15 2.439 4.450 1.067 1.00 10.00 C ATOM 224 C TRP A 15 1.304 4.054 0.120 1.00 10.00 C ATOM 225 O TRP A 15 1.421 3.071 -0.633 1.00 50.00 O ATOM 226 CB TRP A 15 3.290 5.594 0.440 1.00 50.00 C ATOM 227 CG TRP A 15 4.407 6.122 1.324 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.424 6.190 2.688 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.661 6.676 0.894 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.601 6.738 3.125 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.378 7.042 2.043 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.243 6.889 -0.349 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.646 7.609 1.985 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.504 7.453 -0.412 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.191 7.810 0.750 1.00 50.00 C ATOM 0 H TRP A 15 3.714 2.924 0.477 1.00 10.00 H new ATOM 0 HA TRP A 15 2.030 4.818 2.008 1.00 10.00 H new ATOM 0 HB2 TRP A 15 3.725 5.234 -0.493 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.628 6.421 0.185 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.622 5.858 3.331 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.856 6.894 4.100 1.00 50.00 H new ATOM 0 HE3 TRP A 15 5.718 6.618 -1.253 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 8.180 7.880 2.884 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 7.964 7.620 -1.375 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.172 8.254 0.670 1.00 50.00 H new ATOM 246 N VAL A 16 0.217 4.832 0.140 1.00 10.00 N ATOM 247 CA VAL A 16 -0.902 4.678 -0.782 1.00 10.00 C ATOM 248 C VAL A 16 -0.794 5.825 -1.791 1.00 10.00 C ATOM 249 O VAL A 16 -1.065 6.995 -1.467 1.00 50.00 O ATOM 250 CB VAL A 16 -2.300 4.710 -0.048 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.476 4.670 -1.066 1.00 50.00 C ATOM 252 CG2 VAL A 16 -2.412 3.541 0.964 1.00 50.00 C ATOM 0 H VAL A 16 0.093 5.594 0.807 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.849 3.705 -1.270 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.367 5.650 0.500 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -4.424 4.693 -0.528 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.413 5.533 -1.728 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -3.416 3.755 -1.656 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -3.382 3.580 1.459 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -2.312 2.592 0.437 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.621 3.627 1.709 1.00 50.00 H new ATOM 262 N ARG A 17 -0.314 5.459 -2.983 1.00 10.00 N ATOM 263 CA ARG A 17 -0.094 6.358 -4.108 1.00 10.00 C ATOM 264 C ARG A 17 -1.445 6.631 -4.800 1.00 10.00 C ATOM 265 O ARG A 17 -1.878 5.886 -5.690 1.00 50.00 O ATOM 266 CB ARG A 17 0.945 5.701 -5.058 1.00 50.00 C ATOM 267 CG ARG A 17 1.365 6.525 -6.290 1.00 50.00 C ATOM 268 CD ARG A 17 2.246 5.688 -7.237 1.00 50.00 C ATOM 269 NE ARG A 17 2.714 6.439 -8.411 1.00 50.00 N ATOM 270 CZ ARG A 17 2.909 5.918 -9.633 1.00 50.00 C ATOM 271 NH1 ARG A 17 2.662 4.630 -9.881 1.00 75.00 N ATOM 272 NH2 ARG A 17 3.392 6.678 -10.604 1.00 75.00 N ATOM 0 H ARG A 17 -0.061 4.494 -3.193 1.00 10.00 H new ATOM 0 HA ARG A 17 0.305 7.320 -3.787 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.840 5.472 -4.479 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.538 4.751 -5.405 1.00 50.00 H new ATOM 0 HG2 ARG A 17 0.478 6.870 -6.822 1.00 50.00 H new ATOM 0 HG3 ARG A 17 1.910 7.413 -5.970 1.00 50.00 H new ATOM 0 HD2 ARG A 17 3.109 5.316 -6.685 1.00 50.00 H new ATOM 0 HD3 ARG A 17 1.682 4.818 -7.572 1.00 50.00 H new ATOM 0 HE ARG A 17 2.905 7.433 -8.288 1.00 50.00 H new ATOM 0 HH11 ARG A 17 2.319 4.024 -9.136 1.00 75.00 H new ATOM 0 HH12 ARG A 17 2.816 4.252 -10.816 1.00 75.00 H new ATOM 0 HH21 ARG A 17 3.615 7.657 -10.423 1.00 75.00 H new ATOM 0 HH22 ARG A 17 3.541 6.285 -11.533 1.00 75.00 H new ATOM 286 N ARG A 18 -2.120 7.692 -4.353 1.00 10.00 N ATOM 287 CA ARG A 18 -3.497 8.007 -4.744 1.00 10.00 C ATOM 288 C ARG A 18 -3.586 9.360 -5.485 1.00 10.00 C ATOM 289 O ARG A 18 -2.785 10.281 -5.251 1.00 50.00 O ATOM 290 CB ARG A 18 -4.400 7.999 -3.479 1.00 50.00 C ATOM 291 CG ARG A 18 -5.910 8.150 -3.776 1.00 50.00 C ATOM 292 CD ARG A 18 -6.782 8.072 -2.514 1.00 50.00 C ATOM 293 NE ARG A 18 -8.214 8.211 -2.835 1.00 75.00 N ATOM 294 CZ ARG A 18 -9.011 9.232 -2.471 1.00 75.00 C ATOM 295 NH1 ARG A 18 -8.538 10.249 -1.750 1.00 75.00 N ATOM 296 NH2 ARG A 18 -10.287 9.211 -2.815 1.00 75.00 N ATOM 0 H ARG A 18 -1.721 8.366 -3.700 1.00 10.00 H new ATOM 0 HA ARG A 18 -3.846 7.246 -5.442 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.239 7.067 -2.938 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.088 8.809 -2.819 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.083 9.105 -4.272 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.217 7.369 -4.472 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -6.612 7.120 -2.012 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -6.487 8.857 -1.818 1.00 50.00 H new ATOM 0 HE ARG A 18 -8.640 7.464 -3.384 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -7.558 10.261 -1.466 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -9.156 11.015 -1.482 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -10.658 8.426 -3.351 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -10.901 9.979 -2.545 1.00 75.00 H new ATOM 443 N ARG A 27 -0.125 11.403 -5.865 1.00 10.00 N ATOM 444 CA ARG A 27 0.274 11.787 -4.495 1.00 10.00 C ATOM 445 C ARG A 27 0.378 10.508 -3.654 1.00 10.00 C ATOM 446 O ARG A 27 -0.100 9.469 -4.083 1.00 50.00 O ATOM 447 CB ARG A 27 -0.770 12.782 -3.911 1.00 50.00 C ATOM 448 CG ARG A 27 -0.408 13.391 -2.532 1.00 50.00 C ATOM 449 CD ARG A 27 -1.385 14.477 -2.070 1.00 50.00 C ATOM 450 NE ARG A 27 -1.008 15.012 -0.745 1.00 50.00 N ATOM 451 CZ ARG A 27 -1.044 16.301 -0.371 1.00 75.00 C ATOM 452 NH1 ARG A 27 -1.441 17.253 -1.218 1.00 75.00 N ATOM 453 NH2 ARG A 27 -0.668 16.626 0.856 1.00 75.00 N ATOM 0 HA ARG A 27 1.241 12.290 -4.491 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -0.910 13.595 -4.623 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -1.727 12.268 -3.822 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -0.382 12.595 -1.787 1.00 50.00 H new ATOM 0 HG3 ARG A 27 0.596 13.813 -2.582 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -1.403 15.287 -2.799 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -2.394 14.066 -2.025 1.00 50.00 H new ATOM 0 HE ARG A 27 -0.690 14.338 -0.048 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -1.723 17.006 -2.167 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -1.462 18.227 -0.917 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -0.356 15.901 1.503 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -0.690 17.601 1.155 1.00 75.00 H new ATOM 467 N TRP A 28 1.018 10.561 -2.482 1.00 10.00 N ATOM 468 CA TRP A 28 1.065 9.412 -1.562 1.00 10.00 C ATOM 469 C TRP A 28 0.681 9.842 -0.149 1.00 10.00 C ATOM 470 O TRP A 28 0.815 11.017 0.213 1.00 50.00 O ATOM 471 CB TRP A 28 2.461 8.715 -1.579 1.00 50.00 C ATOM 472 CG TRP A 28 3.638 9.610 -1.233 1.00 50.00 C ATOM 473 CD1 TRP A 28 4.488 10.211 -2.112 1.00 50.00 C ATOM 474 CD2 TRP A 28 4.106 9.985 0.083 1.00 50.00 C ATOM 475 NE1 TRP A 28 5.434 10.939 -1.439 1.00 50.00 N ATOM 476 CE2 TRP A 28 5.223 10.815 -0.095 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.681 9.703 1.390 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.920 11.360 0.968 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.372 10.245 2.449 1.00 50.00 C ATOM 480 CH2 TRP A 28 5.482 11.069 2.230 1.00 50.00 C ATOM 0 H TRP A 28 1.512 11.387 -2.144 1.00 10.00 H new ATOM 0 HA TRP A 28 0.337 8.679 -1.908 1.00 10.00 H new ATOM 0 HB2 TRP A 28 2.441 7.881 -0.877 1.00 50.00 H new ATOM 0 HB3 TRP A 28 2.626 8.293 -2.570 1.00 50.00 H new ATOM 0 HD1 TRP A 28 4.425 10.126 -3.187 1.00 50.00 H new ATOM 0 HE1 TRP A 28 6.177 11.486 -1.873 1.00 50.00 H new ATOM 0 HE3 TRP A 28 2.824 9.069 1.562 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 6.780 11.993 0.807 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 4.055 10.033 3.459 1.00 50.00 H new ATOM 0 HH2 TRP A 28 6.005 11.485 3.078 1.00 50.00 H new ATOM 491 N LYS A 29 0.166 8.881 0.626 1.00 10.00 N ATOM 492 CA LYS A 29 -0.052 9.025 2.077 1.00 10.00 C ATOM 493 C LYS A 29 0.629 7.855 2.795 1.00 10.00 C ATOM 494 O LYS A 29 0.679 6.758 2.248 1.00 50.00 O ATOM 495 CB LYS A 29 -1.561 9.034 2.416 1.00 50.00 C ATOM 496 CG LYS A 29 -2.369 10.184 1.772 1.00 50.00 C ATOM 497 CD LYS A 29 -3.817 10.263 2.311 1.00 50.00 C ATOM 498 CE LYS A 29 -4.640 8.991 2.033 1.00 50.00 C ATOM 499 NZ LYS A 29 -5.959 9.036 2.704 1.00 75.00 N ATOM 0 H LYS A 29 -0.115 7.970 0.263 1.00 10.00 H new ATOM 0 HA LYS A 29 0.373 9.973 2.406 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -1.994 8.085 2.101 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -1.674 9.092 3.499 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -1.862 11.130 1.961 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.394 10.046 0.691 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -3.788 10.441 3.386 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.319 11.119 1.860 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -4.782 8.877 0.958 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -4.087 8.117 2.376 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -6.485 8.164 2.494 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -5.823 9.120 3.732 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -6.497 9.856 2.358 1.00 75.00 H new ATOM 513 N GLY A 30 1.121 8.077 4.017 1.00 10.00 N ATOM 514 CA GLY A 30 1.742 7.011 4.800 1.00 10.00 C ATOM 515 C GLY A 30 1.887 7.381 6.272 1.00 10.00 C ATOM 516 O GLY A 30 1.428 8.454 6.679 1.00 50.00 O ATOM 0 H GLY A 30 1.100 8.984 4.483 1.00 10.00 H new ATOM 0 HA2 GLY A 30 1.144 6.104 4.713 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.725 6.785 4.386 1.00 10.00 H new ATOM 520 N PRO A 31 2.519 6.502 7.119 1.00 10.00 N ATOM 521 CA PRO A 31 2.988 5.141 6.732 1.00 10.00 C ATOM 522 C PRO A 31 1.928 4.029 7.025 1.00 10.00 C ATOM 523 O PRO A 31 1.547 3.795 8.180 1.00 50.00 O ATOM 524 CB PRO A 31 4.247 4.998 7.619 1.00 50.00 C ATOM 525 CG PRO A 31 3.918 5.739 8.896 1.00 50.00 C ATOM 526 CD PRO A 31 2.881 6.810 8.531 1.00 50.00 C ATOM 0 HA PRO A 31 3.175 5.026 5.664 1.00 10.00 H new ATOM 0 HB2 PRO A 31 4.471 3.950 7.818 1.00 50.00 H new ATOM 0 HB3 PRO A 31 5.123 5.424 7.131 1.00 50.00 H new ATOM 0 HG2 PRO A 31 3.521 5.057 9.648 1.00 50.00 H new ATOM 0 HG3 PRO A 31 4.813 6.195 9.320 1.00 50.00 H new ATOM 0 HD2 PRO A 31 2.010 6.761 9.185 1.00 50.00 H new ATOM 0 HD3 PRO A 31 3.295 7.814 8.626 1.00 50.00 H new ATOM 534 N TYR A 32 1.430 3.376 5.959 1.00 10.00 N ATOM 535 CA TYR A 32 0.408 2.306 6.052 1.00 10.00 C ATOM 536 C TYR A 32 1.037 0.937 6.331 1.00 10.00 C ATOM 537 O TYR A 32 2.188 0.695 5.988 1.00 50.00 O ATOM 538 CB TYR A 32 -0.454 2.265 4.761 1.00 50.00 C ATOM 539 CG TYR A 32 -1.416 3.453 4.637 1.00 50.00 C ATOM 540 CD1 TYR A 32 -0.967 4.703 4.236 1.00 50.00 C ATOM 541 CD2 TYR A 32 -2.773 3.320 4.935 1.00 50.00 C ATOM 542 CE1 TYR A 32 -1.828 5.776 4.146 1.00 50.00 C ATOM 543 CE2 TYR A 32 -3.634 4.397 4.845 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.156 5.621 4.444 1.00 50.00 C ATOM 545 OH TYR A 32 -4.011 6.697 4.355 1.00 50.00 O ATOM 0 H TYR A 32 1.724 3.573 5.002 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.239 2.541 6.897 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.205 2.247 3.893 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -1.028 1.338 4.745 1.00 50.00 H new ATOM 0 HD1 TYR A 32 0.076 4.838 3.990 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -3.157 2.358 5.241 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -1.454 6.742 3.840 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -4.679 4.277 5.089 1.00 50.00 H new ATOM 0 HH TYR A 32 -4.917 6.416 4.599 1.00 50.00 H new ATOM 555 N THR A 33 0.240 0.055 6.950 1.00 10.00 N ATOM 556 CA THR A 33 0.653 -1.287 7.379 1.00 10.00 C ATOM 557 C THR A 33 0.027 -2.354 6.463 1.00 10.00 C ATOM 558 O THR A 33 -1.190 -2.467 6.399 1.00 50.00 O ATOM 559 CB THR A 33 0.202 -1.516 8.860 1.00 50.00 C ATOM 560 OG1 THR A 33 0.831 -0.546 9.717 1.00 50.00 O ATOM 561 CG2 THR A 33 0.509 -2.932 9.378 1.00 50.00 C ATOM 0 H THR A 33 -0.734 0.261 7.171 1.00 10.00 H new ATOM 0 HA THR A 33 1.738 -1.370 7.313 1.00 10.00 H new ATOM 0 HB THR A 33 -0.882 -1.399 8.877 1.00 50.00 H new ATOM 0 HG1 THR A 33 0.544 -0.692 10.643 1.00 50.00 H new ATOM 0 HG21 THR A 33 0.171 -3.023 10.410 1.00 50.00 H new ATOM 0 HG22 THR A 33 -0.009 -3.666 8.760 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.583 -3.112 9.331 1.00 50.00 H new ATOM 569 N VAL A 34 0.870 -3.121 5.758 1.00 10.00 N ATOM 570 CA VAL A 34 0.444 -4.235 4.884 1.00 10.00 C ATOM 571 C VAL A 34 0.526 -5.550 5.667 1.00 10.00 C ATOM 572 O VAL A 34 1.513 -5.795 6.387 1.00 50.00 O ATOM 573 CB VAL A 34 1.328 -4.350 3.586 1.00 50.00 C ATOM 574 CG1 VAL A 34 0.829 -5.464 2.636 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.406 -3.007 2.846 1.00 50.00 C ATOM 0 H VAL A 34 1.881 -2.988 5.775 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.580 -4.034 4.569 1.00 10.00 H new ATOM 0 HB VAL A 34 2.331 -4.624 3.913 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.470 -5.505 1.755 1.00 50.00 H new ATOM 0 HG12 VAL A 34 0.860 -6.423 3.152 1.00 50.00 H new ATOM 0 HG13 VAL A 34 -0.195 -5.250 2.330 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.023 -3.118 1.954 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.403 -2.692 2.557 1.00 50.00 H new ATOM 0 HG23 VAL A 34 1.847 -2.256 3.501 1.00 50.00 H new ATOM 585 N LEU A 35 -0.512 -6.389 5.515 1.00 10.00 N ATOM 586 CA LEU A 35 -0.637 -7.672 6.224 1.00 10.00 C ATOM 587 C LEU A 35 -0.491 -8.852 5.244 1.00 10.00 C ATOM 588 O LEU A 35 -0.043 -9.936 5.636 1.00 50.00 O ATOM 589 CB LEU A 35 -2.003 -7.722 6.957 1.00 50.00 C ATOM 590 CG LEU A 35 -2.252 -6.578 7.997 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.657 -6.691 8.625 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.149 -6.557 9.082 1.00 50.00 C ATOM 0 H LEU A 35 -1.295 -6.193 4.891 1.00 10.00 H new ATOM 0 HA LEU A 35 0.162 -7.756 6.960 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.797 -7.690 6.211 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.085 -8.680 7.470 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.206 -5.629 7.463 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -3.801 -5.883 9.343 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.412 -6.619 7.842 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.752 -7.650 9.134 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.350 -5.752 9.789 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.140 -7.510 9.610 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.179 -6.394 8.612 1.00 50.00 H new ATOM 604 N LEU A 36 -0.872 -8.630 3.971 1.00 10.00 N ATOM 605 CA LEU A 36 -0.828 -9.689 2.934 1.00 10.00 C ATOM 606 C LEU A 36 -0.503 -9.064 1.565 1.00 10.00 C ATOM 607 O LEU A 36 -0.924 -7.947 1.278 1.00 50.00 O ATOM 608 CB LEU A 36 -2.188 -10.446 2.901 1.00 50.00 C ATOM 609 CG LEU A 36 -2.319 -11.636 1.886 1.00 50.00 C ATOM 610 CD1 LEU A 36 -1.417 -12.819 2.289 1.00 50.00 C ATOM 611 CD2 LEU A 36 -3.787 -12.079 1.727 1.00 50.00 C ATOM 0 H LEU A 36 -1.213 -7.730 3.633 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.044 -10.407 3.173 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -2.385 -10.831 3.901 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -2.972 -9.723 2.678 1.00 50.00 H new ATOM 0 HG LEU A 36 -1.977 -11.278 0.915 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -1.531 -13.626 1.566 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -0.377 -12.493 2.308 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -1.704 -13.175 3.278 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -3.843 -12.905 1.017 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -4.176 -12.403 2.692 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.381 -11.243 1.359 1.00 50.00 H new ATOM 623 N THR A 37 0.262 -9.789 0.732 1.00 10.00 N ATOM 624 CA THR A 37 0.673 -9.338 -0.612 1.00 10.00 C ATOM 625 C THR A 37 0.427 -10.460 -1.630 1.00 10.00 C ATOM 626 O THR A 37 0.847 -11.600 -1.403 1.00 50.00 O ATOM 627 CB THR A 37 2.193 -8.921 -0.642 1.00 50.00 C ATOM 628 OG1 THR A 37 3.011 -9.981 -0.114 1.00 50.00 O ATOM 629 CG2 THR A 37 2.461 -7.628 0.154 1.00 50.00 C ATOM 0 H THR A 37 0.617 -10.714 0.973 1.00 10.00 H new ATOM 0 HA THR A 37 0.077 -8.463 -0.871 1.00 10.00 H new ATOM 0 HB THR A 37 2.450 -8.733 -1.685 1.00 50.00 H new ATOM 0 HG1 THR A 37 2.548 -10.838 -0.225 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.522 -7.383 0.103 1.00 50.00 H new ATOM 0 HG22 THR A 37 1.879 -6.811 -0.272 1.00 50.00 H new ATOM 0 HG23 THR A 37 2.172 -7.775 1.195 1.00 50.00 H new ATOM 637 N THR A 38 -0.266 -10.129 -2.734 1.00 10.00 N ATOM 638 CA THR A 38 -0.484 -11.042 -3.872 1.00 10.00 C ATOM 639 C THR A 38 -0.213 -10.279 -5.200 1.00 10.00 C ATOM 640 O THR A 38 -0.219 -9.035 -5.204 1.00 50.00 O ATOM 641 CB THR A 38 -1.948 -11.645 -3.851 1.00 50.00 C ATOM 642 OG1 THR A 38 -2.924 -10.599 -3.771 1.00 50.00 O ATOM 643 CG2 THR A 38 -2.172 -12.631 -2.682 1.00 50.00 C ATOM 0 H THR A 38 -0.695 -9.212 -2.863 1.00 10.00 H new ATOM 0 HA THR A 38 0.209 -11.880 -3.793 1.00 10.00 H new ATOM 0 HB THR A 38 -2.063 -12.197 -4.784 1.00 50.00 H new ATOM 0 HG1 THR A 38 -2.487 -9.733 -3.910 1.00 50.00 H new ATOM 0 HG21 THR A 38 -3.192 -13.012 -2.718 1.00 50.00 H new ATOM 0 HG22 THR A 38 -1.471 -13.461 -2.767 1.00 50.00 H new ATOM 0 HG23 THR A 38 -2.011 -12.116 -1.735 1.00 50.00 H new ATOM 651 N PRO A 39 0.087 -11.005 -6.341 1.00 10.00 N ATOM 652 CA PRO A 39 0.268 -10.382 -7.682 1.00 10.00 C ATOM 653 C PRO A 39 -0.865 -9.396 -8.042 1.00 10.00 C ATOM 654 O PRO A 39 -2.048 -9.749 -7.936 1.00 50.00 O ATOM 655 CB PRO A 39 0.279 -11.604 -8.642 1.00 50.00 C ATOM 656 CG PRO A 39 0.850 -12.714 -7.809 1.00 50.00 C ATOM 657 CD PRO A 39 0.316 -12.485 -6.401 1.00 50.00 C ATOM 0 HA PRO A 39 1.173 -9.777 -7.735 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -0.724 -11.844 -8.994 1.00 50.00 H new ATOM 0 HB3 PRO A 39 0.889 -11.413 -9.525 1.00 50.00 H new ATOM 0 HG2 PRO A 39 0.544 -13.688 -8.191 1.00 50.00 H new ATOM 0 HG3 PRO A 39 1.940 -12.694 -7.823 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -0.606 -13.040 -6.228 1.00 50.00 H new ATOM 0 HD3 PRO A 39 1.030 -12.810 -5.645 1.00 50.00 H new ATOM 665 N THR A 40 -0.467 -8.143 -8.370 1.00 10.00 N ATOM 666 CA THR A 40 -1.360 -7.057 -8.838 1.00 10.00 C ATOM 667 C THR A 40 -2.208 -6.428 -7.688 1.00 10.00 C ATOM 668 O THR A 40 -2.743 -5.327 -7.851 1.00 50.00 O ATOM 669 CB THR A 40 -2.261 -7.537 -10.051 1.00 50.00 C ATOM 670 OG1 THR A 40 -1.418 -8.115 -11.070 1.00 50.00 O ATOM 671 CG2 THR A 40 -3.098 -6.420 -10.696 1.00 50.00 C ATOM 0 H THR A 40 0.509 -7.853 -8.315 1.00 10.00 H new ATOM 0 HA THR A 40 -0.716 -6.256 -9.202 1.00 10.00 H new ATOM 0 HB THR A 40 -2.962 -8.261 -9.636 1.00 50.00 H new ATOM 0 HG1 THR A 40 -1.971 -8.415 -11.821 1.00 50.00 H new ATOM 0 HG21 THR A 40 -3.685 -6.833 -11.517 1.00 50.00 H new ATOM 0 HG22 THR A 40 -3.768 -5.991 -9.951 1.00 50.00 H new ATOM 0 HG23 THR A 40 -2.435 -5.643 -11.078 1.00 50.00 H new ATOM 679 N ALA A 41 -2.277 -7.081 -6.496 1.00 10.00 N ATOM 680 CA ALA A 41 -3.187 -6.648 -5.407 1.00 10.00 C ATOM 681 C ALA A 41 -2.536 -6.873 -4.034 1.00 10.00 C ATOM 682 O ALA A 41 -2.177 -7.993 -3.690 1.00 50.00 O ATOM 683 CB ALA A 41 -4.514 -7.420 -5.517 1.00 50.00 C ATOM 0 H ALA A 41 -1.717 -7.903 -6.269 1.00 10.00 H new ATOM 0 HA ALA A 41 -3.386 -5.581 -5.507 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -5.186 -7.105 -4.718 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.976 -7.214 -6.482 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.321 -8.489 -5.428 1.00 50.00 H new ATOM 689 N LEU A 42 -2.393 -5.807 -3.241 1.00 10.00 N ATOM 690 CA LEU A 42 -1.753 -5.865 -1.915 1.00 10.00 C ATOM 691 C LEU A 42 -2.793 -5.541 -0.834 1.00 10.00 C ATOM 692 O LEU A 42 -3.415 -4.475 -0.872 1.00 50.00 O ATOM 693 CB LEU A 42 -0.557 -4.866 -1.835 1.00 50.00 C ATOM 694 CG LEU A 42 0.523 -4.977 -2.969 1.00 50.00 C ATOM 695 CD1 LEU A 42 1.731 -4.070 -2.686 1.00 50.00 C ATOM 696 CD2 LEU A 42 0.975 -6.433 -3.195 1.00 50.00 C ATOM 0 H LEU A 42 -2.717 -4.875 -3.498 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.363 -6.870 -1.752 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.958 -3.852 -1.843 1.00 50.00 H new ATOM 0 HB3 LEU A 42 -0.060 -5.005 -0.875 1.00 50.00 H new ATOM 0 HG LEU A 42 0.049 -4.633 -3.889 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.459 -4.172 -3.491 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.401 -3.033 -2.624 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.191 -4.361 -1.742 1.00 50.00 H new ATOM 0 HD21 LEU A 42 1.722 -6.463 -3.988 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.406 -6.827 -2.275 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.116 -7.040 -3.482 1.00 50.00 H new ATOM 708 N LYS A 43 -2.968 -6.457 0.128 1.00 10.00 N ATOM 709 CA LYS A 43 -3.906 -6.273 1.237 1.00 10.00 C ATOM 710 C LYS A 43 -3.222 -5.464 2.350 1.00 10.00 C ATOM 711 O LYS A 43 -2.340 -5.969 3.084 1.00 50.00 O ATOM 712 CB LYS A 43 -4.389 -7.642 1.777 1.00 50.00 C ATOM 713 CG LYS A 43 -5.247 -7.556 3.062 1.00 50.00 C ATOM 714 CD LYS A 43 -5.723 -8.934 3.560 1.00 50.00 C ATOM 715 CE LYS A 43 -6.540 -8.832 4.859 1.00 50.00 C ATOM 716 NZ LYS A 43 -7.700 -7.914 4.716 1.00 75.00 N ATOM 0 H LYS A 43 -2.464 -7.343 0.157 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.780 -5.728 0.881 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -4.969 -8.141 1.000 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.519 -8.267 1.977 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -4.667 -7.072 3.848 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.115 -6.925 2.871 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -6.329 -9.408 2.788 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -4.859 -9.577 3.726 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -6.895 -9.823 5.143 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -5.897 -8.480 5.665 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -8.317 -8.002 5.549 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -7.360 -6.934 4.639 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -8.236 -8.163 3.860 1.00 75.00 H new ATOM 730 N VAL A 44 -3.661 -4.207 2.455 1.00 10.00 N ATOM 731 CA VAL A 44 -3.231 -3.254 3.476 1.00 10.00 C ATOM 732 C VAL A 44 -4.332 -3.177 4.551 1.00 10.00 C ATOM 733 O VAL A 44 -5.523 -3.282 4.221 1.00 50.00 O ATOM 734 CB VAL A 44 -2.986 -1.826 2.833 1.00 50.00 C ATOM 735 CG1 VAL A 44 -2.392 -0.831 3.858 1.00 50.00 C ATOM 736 CG2 VAL A 44 -2.096 -1.921 1.560 1.00 50.00 C ATOM 0 H VAL A 44 -4.347 -3.814 1.810 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.292 -3.582 3.923 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.959 -1.439 2.529 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -2.238 0.136 3.379 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -3.081 -0.716 4.695 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.438 -1.211 4.223 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.948 -0.924 1.144 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -1.130 -2.352 1.823 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.586 -2.554 0.820 1.00 50.00 H new ATOM 746 N ASP A 45 -3.937 -3.044 5.823 1.00 10.00 N ATOM 747 CA ASP A 45 -4.871 -2.850 6.947 1.00 10.00 C ATOM 748 C ASP A 45 -5.687 -1.558 6.746 1.00 10.00 C ATOM 749 O ASP A 45 -5.132 -0.534 6.337 1.00 50.00 O ATOM 750 CB ASP A 45 -4.090 -2.791 8.284 1.00 50.00 C ATOM 751 CG ASP A 45 -5.001 -2.610 9.519 1.00 50.00 C ATOM 752 OD1 ASP A 45 -5.684 -3.577 9.904 1.00 50.00 O ATOM 753 OD2 ASP A 45 -5.041 -1.501 10.100 1.00 50.00 O ATOM 0 H ASP A 45 -2.957 -3.068 6.106 1.00 10.00 H new ATOM 0 HA ASP A 45 -5.560 -3.694 6.981 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -3.512 -3.708 8.399 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -3.377 -1.968 8.244 1.00 50.00 H new ATOM 758 N GLY A 46 -7.003 -1.637 7.014 1.00 10.00 N ATOM 759 CA GLY A 46 -7.921 -0.503 6.844 1.00 10.00 C ATOM 760 C GLY A 46 -8.690 -0.548 5.528 1.00 10.00 C ATOM 761 O GLY A 46 -9.778 0.031 5.426 1.00 50.00 O ATOM 0 H GLY A 46 -7.456 -2.486 7.353 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -8.630 -0.490 7.672 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -7.354 0.427 6.895 1.00 10.00 H new ATOM 765 N ILE A 47 -8.125 -1.239 4.526 1.00 10.00 N ATOM 766 CA ILE A 47 -8.685 -1.303 3.159 1.00 10.00 C ATOM 767 C ILE A 47 -9.815 -2.359 3.078 1.00 10.00 C ATOM 768 O ILE A 47 -9.836 -3.308 3.877 1.00 50.00 O ATOM 769 CB ILE A 47 -7.532 -1.615 2.124 1.00 50.00 C ATOM 770 CG1 ILE A 47 -6.404 -0.536 2.233 1.00 50.00 C ATOM 771 CG2 ILE A 47 -8.047 -1.728 0.665 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.850 0.899 1.986 1.00 50.00 C ATOM 0 H ILE A 47 -7.263 -1.773 4.637 1.00 10.00 H new ATOM 0 HA ILE A 47 -9.123 -0.337 2.908 1.00 10.00 H new ATOM 0 HB ILE A 47 -7.123 -2.592 2.383 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.962 -0.596 3.228 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.618 -0.783 1.519 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -7.211 -1.943 -0.000 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.779 -2.532 0.599 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -8.513 -0.788 0.370 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.995 1.568 2.085 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -7.263 0.984 0.981 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -7.612 1.174 2.715 1.00 50.00 H new ATOM 784 N ALA A 48 -10.751 -2.150 2.109 1.00 10.00 N ATOM 785 CA ALA A 48 -11.910 -3.029 1.844 1.00 10.00 C ATOM 786 C ALA A 48 -11.476 -4.494 1.687 1.00 10.00 C ATOM 787 O ALA A 48 -12.030 -5.381 2.340 1.00 50.00 O ATOM 788 CB ALA A 48 -12.662 -2.537 0.588 1.00 50.00 C ATOM 0 H ALA A 48 -10.713 -1.347 1.481 1.00 10.00 H new ATOM 0 HA ALA A 48 -12.584 -2.982 2.700 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.515 -3.188 0.397 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -13.012 -1.518 0.750 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -11.990 -2.558 -0.270 1.00 50.00 H new ATOM 794 N ALA A 49 -10.476 -4.727 0.817 1.00 10.00 N ATOM 795 CA ALA A 49 -9.789 -6.021 0.729 1.00 10.00 C ATOM 796 C ALA A 49 -8.346 -5.833 0.228 1.00 10.00 C ATOM 797 O ALA A 49 -7.394 -6.236 0.901 1.00 50.00 O ATOM 798 CB ALA A 49 -10.573 -6.996 -0.166 1.00 50.00 C ATOM 0 H ALA A 49 -10.127 -4.028 0.162 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.742 -6.457 1.727 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.045 -7.948 -0.217 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.567 -7.154 0.252 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.663 -6.577 -1.168 1.00 50.00 H new ATOM 804 N TRP A 50 -8.193 -5.198 -0.956 1.00 10.00 N ATOM 805 CA TRP A 50 -6.868 -5.007 -1.606 1.00 10.00 C ATOM 806 C TRP A 50 -6.774 -3.619 -2.264 1.00 10.00 C ATOM 807 O TRP A 50 -7.797 -2.996 -2.578 1.00 50.00 O ATOM 808 CB TRP A 50 -6.598 -6.086 -2.703 1.00 50.00 C ATOM 809 CG TRP A 50 -6.822 -7.519 -2.274 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.986 -8.311 -1.530 1.00 50.00 C ATOM 811 CD2 TRP A 50 -7.957 -8.342 -2.606 1.00 50.00 C ATOM 812 NE1 TRP A 50 -6.551 -9.552 -1.352 1.00 50.00 N ATOM 813 CE2 TRP A 50 -7.757 -9.596 -2.006 1.00 50.00 C ATOM 814 CE3 TRP A 50 -9.129 -8.126 -3.343 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -8.681 -10.631 -2.116 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -10.044 -9.156 -3.454 1.00 50.00 C ATOM 817 CH2 TRP A 50 -9.816 -10.394 -2.841 1.00 50.00 C ATOM 0 H TRP A 50 -8.972 -4.806 -1.486 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.121 -5.101 -0.818 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.239 -5.877 -3.560 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -5.568 -5.983 -3.043 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -5.026 -8.005 -1.141 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -6.139 -10.318 -0.819 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.314 -7.173 -3.815 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -8.508 -11.588 -1.645 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -10.949 -9.003 -4.023 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -10.552 -11.178 -2.943 1.00 50.00 H new ATOM 828 N ILE A 51 -5.530 -3.153 -2.448 1.00 10.00 N ATOM 829 CA ILE A 51 -5.182 -1.994 -3.285 1.00 10.00 C ATOM 830 C ILE A 51 -4.370 -2.504 -4.490 1.00 10.00 C ATOM 831 O ILE A 51 -3.427 -3.281 -4.311 1.00 50.00 O ATOM 832 CB ILE A 51 -4.341 -0.916 -2.478 1.00 50.00 C ATOM 833 CG1 ILE A 51 -5.206 -0.256 -1.363 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.737 0.171 -3.406 1.00 50.00 C ATOM 835 CD1 ILE A 51 -6.388 0.553 -1.876 1.00 50.00 C ATOM 0 H ILE A 51 -4.716 -3.583 -2.008 1.00 10.00 H new ATOM 0 HA ILE A 51 -6.098 -1.503 -3.614 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.511 -1.447 -2.012 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.577 -1.037 -0.699 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.569 0.395 -0.764 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -3.171 0.886 -2.809 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -3.075 -0.299 -4.134 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.540 0.691 -3.928 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -6.933 0.976 -1.032 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -6.027 1.359 -2.515 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -7.051 -0.095 -2.449 1.00 50.00 H new ATOM 847 N HIS A 52 -4.755 -2.081 -5.708 1.00 10.00 N ATOM 848 CA HIS A 52 -4.004 -2.385 -6.940 1.00 10.00 C ATOM 849 C HIS A 52 -2.563 -1.843 -6.789 1.00 10.00 C ATOM 850 O HIS A 52 -2.394 -0.674 -6.447 1.00 50.00 O ATOM 851 CB HIS A 52 -4.737 -1.766 -8.160 1.00 50.00 C ATOM 852 CG HIS A 52 -4.166 -2.123 -9.508 1.00 50.00 C ATOM 853 ND1 HIS A 52 -3.101 -1.459 -10.081 1.00 50.00 N ATOM 854 CD2 HIS A 52 -4.524 -3.081 -10.396 1.00 50.00 C ATOM 855 CE1 HIS A 52 -2.835 -1.995 -11.256 1.00 50.00 C ATOM 856 NE2 HIS A 52 -3.682 -2.974 -11.467 1.00 50.00 N ATOM 0 H HIS A 52 -5.593 -1.521 -5.866 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.948 -3.461 -7.106 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.781 -2.079 -8.132 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.727 -0.681 -8.056 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -5.325 -3.796 -10.279 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -2.052 -1.681 -11.931 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -3.708 -3.563 -12.299 1.00 50.00 H new ATOM 865 N ALA A 53 -1.557 -2.710 -7.047 1.00 10.00 N ATOM 866 CA ALA A 53 -0.144 -2.508 -6.634 1.00 10.00 C ATOM 867 C ALA A 53 0.502 -1.217 -7.184 1.00 10.00 C ATOM 868 O ALA A 53 1.443 -0.698 -6.581 1.00 50.00 O ATOM 869 CB ALA A 53 0.688 -3.754 -7.003 1.00 50.00 C ATOM 0 H ALA A 53 -1.703 -3.582 -7.555 1.00 10.00 H new ATOM 0 HA ALA A 53 -0.152 -2.374 -5.552 1.00 10.00 H new ATOM 0 HB1 ALA A 53 1.724 -3.603 -6.699 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.283 -4.627 -6.491 1.00 50.00 H new ATOM 0 HB3 ALA A 53 0.646 -3.914 -8.080 1.00 50.00 H new ATOM 875 N ALA A 54 -0.031 -0.686 -8.299 1.00 10.00 N ATOM 876 CA ALA A 54 0.467 0.572 -8.910 1.00 10.00 C ATOM 877 C ALA A 54 0.079 1.822 -8.071 1.00 10.00 C ATOM 878 O ALA A 54 0.622 2.915 -8.272 1.00 50.00 O ATOM 879 CB ALA A 54 -0.061 0.683 -10.344 1.00 50.00 C ATOM 0 H ALA A 54 -0.812 -1.107 -8.802 1.00 10.00 H new ATOM 0 HA ALA A 54 1.556 0.538 -8.928 1.00 10.00 H new ATOM 0 HB1 ALA A 54 0.303 1.606 -10.795 1.00 50.00 H new ATOM 0 HB2 ALA A 54 0.289 -0.169 -10.927 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -1.151 0.691 -10.331 1.00 50.00 H new ATOM 885 N HIS A 55 -0.874 1.640 -7.146 1.00 10.00 N ATOM 886 CA HIS A 55 -1.283 2.656 -6.148 1.00 10.00 C ATOM 887 C HIS A 55 -0.630 2.366 -4.784 1.00 10.00 C ATOM 888 O HIS A 55 -1.109 2.828 -3.745 1.00 50.00 O ATOM 889 CB HIS A 55 -2.833 2.686 -5.998 1.00 50.00 C ATOM 890 CG HIS A 55 -3.557 3.133 -7.231 1.00 50.00 C ATOM 891 ND1 HIS A 55 -3.605 4.452 -7.636 1.00 50.00 N ATOM 892 CD2 HIS A 55 -4.259 2.439 -8.152 1.00 50.00 C ATOM 893 CE1 HIS A 55 -4.299 4.542 -8.749 1.00 50.00 C ATOM 894 NE2 HIS A 55 -4.707 3.335 -9.081 1.00 50.00 N ATOM 0 H HIS A 55 -1.396 0.768 -7.063 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.946 3.631 -6.500 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -3.181 1.689 -5.726 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -3.095 3.350 -5.175 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -3.170 5.235 -7.148 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -4.434 1.373 -8.154 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -4.500 5.451 -9.297 1.00 50.00 H new ATOM 903 N VAL A 56 0.471 1.601 -4.795 1.00 10.00 N ATOM 904 CA VAL A 56 1.274 1.315 -3.597 1.00 10.00 C ATOM 905 C VAL A 56 2.731 1.707 -3.875 1.00 10.00 C ATOM 906 O VAL A 56 3.275 1.346 -4.922 1.00 50.00 O ATOM 907 CB VAL A 56 1.210 -0.209 -3.196 1.00 50.00 C ATOM 908 CG1 VAL A 56 2.058 -0.490 -1.932 1.00 50.00 C ATOM 909 CG2 VAL A 56 -0.250 -0.688 -2.998 1.00 50.00 C ATOM 0 H VAL A 56 0.832 1.160 -5.641 1.00 10.00 H new ATOM 0 HA VAL A 56 0.868 1.893 -2.767 1.00 10.00 H new ATOM 0 HB VAL A 56 1.634 -0.779 -4.023 1.00 50.00 H new ATOM 0 HG11 VAL A 56 1.995 -1.548 -1.679 1.00 50.00 H new ATOM 0 HG12 VAL A 56 3.097 -0.224 -2.125 1.00 50.00 H new ATOM 0 HG13 VAL A 56 1.680 0.105 -1.100 1.00 50.00 H new ATOM 0 HG21 VAL A 56 -0.253 -1.743 -2.723 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.720 -0.105 -2.206 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.806 -0.554 -3.926 1.00 50.00 H new ATOM 919 N LYS A 57 3.352 2.427 -2.934 1.00 10.00 N ATOM 920 CA LYS A 57 4.763 2.823 -3.022 1.00 10.00 C ATOM 921 C LYS A 57 5.458 2.446 -1.701 1.00 10.00 C ATOM 922 O LYS A 57 5.192 3.069 -0.678 1.00 50.00 O ATOM 923 CB LYS A 57 4.861 4.348 -3.312 1.00 50.00 C ATOM 924 CG LYS A 57 6.308 4.875 -3.478 1.00 50.00 C ATOM 925 CD LYS A 57 6.385 6.380 -3.822 1.00 50.00 C ATOM 926 CE LYS A 57 5.769 6.727 -5.185 1.00 50.00 C ATOM 927 NZ LYS A 57 5.953 8.166 -5.509 1.00 75.00 N ATOM 0 H LYS A 57 2.888 2.753 -2.086 1.00 10.00 H new ATOM 0 HA LYS A 57 5.262 2.302 -3.839 1.00 10.00 H new ATOM 0 HB2 LYS A 57 4.300 4.570 -4.220 1.00 50.00 H new ATOM 0 HB3 LYS A 57 4.380 4.892 -2.499 1.00 50.00 H new ATOM 0 HG2 LYS A 57 6.860 4.693 -2.556 1.00 50.00 H new ATOM 0 HG3 LYS A 57 6.805 4.306 -4.264 1.00 50.00 H new ATOM 0 HD2 LYS A 57 5.874 6.949 -3.045 1.00 50.00 H new ATOM 0 HD3 LYS A 57 7.429 6.694 -3.813 1.00 50.00 H new ATOM 0 HE2 LYS A 57 6.229 6.115 -5.961 1.00 50.00 H new ATOM 0 HE3 LYS A 57 4.706 6.486 -5.178 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 5.527 8.371 -6.435 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 5.493 8.748 -4.780 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 6.969 8.388 -5.539 1.00 75.00 H new ATOM 941 N ALA A 58 6.347 1.433 -1.742 1.00 10.00 N ATOM 942 CA ALA A 58 6.986 0.838 -0.542 1.00 10.00 C ATOM 943 C ALA A 58 7.751 1.887 0.293 1.00 10.00 C ATOM 944 O ALA A 58 8.532 2.677 -0.252 1.00 50.00 O ATOM 945 CB ALA A 58 7.927 -0.307 -0.969 1.00 50.00 C ATOM 0 H ALA A 58 6.647 0.998 -2.615 1.00 10.00 H new ATOM 0 HA ALA A 58 6.196 0.442 0.096 1.00 10.00 H new ATOM 0 HB1 ALA A 58 8.395 -0.742 -0.086 1.00 50.00 H new ATOM 0 HB2 ALA A 58 7.354 -1.073 -1.491 1.00 50.00 H new ATOM 0 HB3 ALA A 58 8.698 0.084 -1.633 1.00 50.00 H new ATOM 951 N ALA A 59 7.514 1.882 1.614 1.00 10.00 N ATOM 952 CA ALA A 59 8.130 2.838 2.552 1.00 10.00 C ATOM 953 C ALA A 59 8.955 2.089 3.598 1.00 10.00 C ATOM 954 O ALA A 59 8.580 1.000 4.023 1.00 50.00 O ATOM 955 CB ALA A 59 7.042 3.679 3.227 1.00 50.00 C ATOM 0 H ALA A 59 6.889 1.214 2.064 1.00 10.00 H new ATOM 0 HA ALA A 59 8.794 3.503 2.000 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.504 4.383 3.919 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.484 4.228 2.469 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.363 3.025 3.774 1.00 50.00 H new