USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=8 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 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= -0.189 (180deg=-0.802) USER MOD Single : A 32 TYR OH : rot 30:sc= -1.05 USER MOD Single : A 33 THR OG1 : rot 43:sc= 0.145 USER MOD Single : A 37 THR OG1 : rot 33:sc= 0.0567 USER MOD Single : A 38 THR OG1 : rot 11:sc= 1.19 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS : no HD1:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 55 HIS : no HE2:sc= -1.11 X(o=-1.1,f=-1.5) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 5.807 -9.913 5.227 1.00 10.00 N ATOM 141 CA MET A 9 5.625 -9.846 6.688 1.00 10.00 C ATOM 142 C MET A 9 4.496 -8.846 7.032 1.00 10.00 C ATOM 143 O MET A 9 4.448 -7.741 6.464 1.00 50.00 O ATOM 144 CB MET A 9 6.963 -9.448 7.399 1.00 50.00 C ATOM 145 CG MET A 9 7.479 -8.027 7.124 1.00 50.00 C ATOM 146 SD MET A 9 8.985 -7.651 8.053 1.00 50.00 S ATOM 147 CE MET A 9 9.163 -5.889 7.766 1.00 75.00 C ATOM 0 HA MET A 9 5.339 -10.833 7.052 1.00 10.00 H new ATOM 0 HB2 MET A 9 6.827 -9.561 8.475 1.00 50.00 H new ATOM 0 HB3 MET A 9 7.735 -10.157 7.099 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.675 -7.914 6.058 1.00 50.00 H new ATOM 0 HG3 MET A 9 6.705 -7.305 7.384 1.00 50.00 H new ATOM 0 HE1 MET A 9 10.052 -5.524 8.281 1.00 75.00 H new ATOM 0 HE2 MET A 9 9.261 -5.703 6.697 1.00 75.00 H new ATOM 0 HE3 MET A 9 8.284 -5.368 8.146 1.00 75.00 H new ATOM 157 N VAL A 10 3.577 -9.256 7.932 1.00 10.00 N ATOM 158 CA VAL A 10 2.414 -8.437 8.311 1.00 10.00 C ATOM 159 C VAL A 10 2.854 -7.130 9.001 1.00 10.00 C ATOM 160 O VAL A 10 3.728 -7.130 9.885 1.00 50.00 O ATOM 161 CB VAL A 10 1.371 -9.229 9.189 1.00 50.00 C ATOM 162 CG1 VAL A 10 0.746 -10.384 8.382 1.00 50.00 C ATOM 163 CG2 VAL A 10 1.983 -9.751 10.512 1.00 50.00 C ATOM 0 H VAL A 10 3.622 -10.156 8.410 1.00 10.00 H new ATOM 0 HA VAL A 10 1.901 -8.175 7.385 1.00 10.00 H new ATOM 0 HB VAL A 10 0.585 -8.524 9.462 1.00 50.00 H new ATOM 0 HG11 VAL A 10 0.029 -10.918 9.006 1.00 50.00 H new ATOM 0 HG12 VAL A 10 0.236 -9.982 7.506 1.00 50.00 H new ATOM 0 HG13 VAL A 10 1.530 -11.070 8.062 1.00 50.00 H new ATOM 0 HG21 VAL A 10 1.222 -10.289 11.078 1.00 50.00 H new ATOM 0 HG22 VAL A 10 2.812 -10.423 10.289 1.00 50.00 H new ATOM 0 HG23 VAL A 10 2.347 -8.909 11.102 1.00 50.00 H new ATOM 173 N GLY A 11 2.252 -6.016 8.553 1.00 10.00 N ATOM 174 CA GLY A 11 2.634 -4.688 9.012 1.00 10.00 C ATOM 175 C GLY A 11 3.640 -4.001 8.086 1.00 10.00 C ATOM 176 O GLY A 11 4.194 -2.970 8.464 1.00 50.00 O ATOM 0 H GLY A 11 1.495 -6.019 7.869 1.00 10.00 H new ATOM 0 HA2 GLY A 11 1.742 -4.067 9.094 1.00 10.00 H new ATOM 0 HA3 GLY A 11 3.062 -4.764 10.012 1.00 10.00 H new ATOM 180 N ASP A 12 3.892 -4.584 6.884 1.00 10.00 N ATOM 181 CA ASP A 12 4.904 -4.075 5.917 1.00 10.00 C ATOM 182 C ASP A 12 4.663 -2.579 5.582 1.00 10.00 C ATOM 183 O ASP A 12 3.636 -2.225 5.001 1.00 50.00 O ATOM 184 CB ASP A 12 4.883 -4.953 4.619 1.00 50.00 C ATOM 185 CG ASP A 12 5.984 -4.650 3.564 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.759 -3.678 3.703 1.00 50.00 O ATOM 187 OD2 ASP A 12 6.078 -5.417 2.577 1.00 50.00 O ATOM 0 H ASP A 12 3.402 -5.417 6.558 1.00 10.00 H new ATOM 0 HA ASP A 12 5.890 -4.147 6.376 1.00 10.00 H new ATOM 0 HB2 ASP A 12 4.969 -5.999 4.912 1.00 50.00 H new ATOM 0 HB3 ASP A 12 3.910 -4.835 4.142 1.00 50.00 H new ATOM 192 N THR A 13 5.643 -1.726 5.930 1.00 10.00 N ATOM 193 CA THR A 13 5.518 -0.273 5.802 1.00 10.00 C ATOM 194 C THR A 13 5.607 0.139 4.324 1.00 10.00 C ATOM 195 O THR A 13 6.643 -0.045 3.678 1.00 50.00 O ATOM 196 CB THR A 13 6.635 0.458 6.607 1.00 50.00 C ATOM 197 OG1 THR A 13 6.643 -0.018 7.956 1.00 50.00 O ATOM 198 CG2 THR A 13 6.423 1.976 6.620 1.00 50.00 C ATOM 0 H THR A 13 6.541 -2.030 6.307 1.00 10.00 H new ATOM 0 HA THR A 13 4.548 0.015 6.206 1.00 10.00 H new ATOM 0 HB THR A 13 7.587 0.247 6.119 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.347 0.441 8.461 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.222 2.450 7.191 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.434 2.354 5.598 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.462 2.205 7.081 1.00 50.00 H new ATOM 206 N VAL A 14 4.493 0.661 3.795 1.00 10.00 N ATOM 207 CA VAL A 14 4.378 1.129 2.408 1.00 10.00 C ATOM 208 C VAL A 14 3.635 2.477 2.363 1.00 10.00 C ATOM 209 O VAL A 14 3.164 2.977 3.392 1.00 50.00 O ATOM 210 CB VAL A 14 3.618 0.093 1.503 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.349 -1.271 1.449 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.139 -0.065 1.943 1.00 50.00 C ATOM 0 H VAL A 14 3.631 0.772 4.329 1.00 10.00 H new ATOM 0 HA VAL A 14 5.390 1.246 2.021 1.00 10.00 H new ATOM 0 HB VAL A 14 3.615 0.491 0.488 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.791 -1.958 0.813 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.350 -1.131 1.041 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.421 -1.685 2.455 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.642 -0.789 1.296 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.102 -0.415 2.975 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.632 0.897 1.867 1.00 50.00 H new ATOM 222 N TRP A 15 3.529 3.046 1.159 1.00 10.00 N ATOM 223 CA TRP A 15 2.755 4.263 0.884 1.00 10.00 C ATOM 224 C TRP A 15 1.744 3.948 -0.216 1.00 10.00 C ATOM 225 O TRP A 15 2.093 3.295 -1.198 1.00 50.00 O ATOM 226 CB TRP A 15 3.697 5.422 0.445 1.00 50.00 C ATOM 227 CG TRP A 15 4.602 5.931 1.549 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.337 5.925 2.886 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.899 6.545 1.415 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.372 6.472 3.589 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.340 6.873 2.713 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.722 6.850 0.333 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.564 7.490 2.959 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.939 7.467 0.576 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.348 7.780 1.878 1.00 50.00 C ATOM 0 H TRP A 15 3.988 2.667 0.330 1.00 10.00 H new ATOM 0 HA TRP A 15 2.235 4.585 1.786 1.00 10.00 H new ATOM 0 HB2 TRP A 15 4.313 5.081 -0.387 1.00 50.00 H new ATOM 0 HB3 TRP A 15 3.091 6.249 0.075 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.431 5.540 3.329 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.415 6.566 4.604 1.00 50.00 H new ATOM 0 HE3 TRP A 15 6.418 6.610 -0.675 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 7.881 7.730 3.963 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 8.584 7.711 -0.255 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.303 8.261 2.031 1.00 50.00 H new ATOM 246 N VAL A 16 0.498 4.415 -0.052 1.00 10.00 N ATOM 247 CA VAL A 16 -0.558 4.222 -1.060 1.00 10.00 C ATOM 248 C VAL A 16 -0.843 5.576 -1.722 1.00 10.00 C ATOM 249 O VAL A 16 -1.383 6.508 -1.095 1.00 50.00 O ATOM 250 CB VAL A 16 -1.879 3.579 -0.466 1.00 50.00 C ATOM 251 CG1 VAL A 16 -2.999 3.499 -1.535 1.00 50.00 C ATOM 252 CG2 VAL A 16 -1.585 2.174 0.112 1.00 50.00 C ATOM 0 H VAL A 16 0.194 4.932 0.773 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.202 3.505 -1.800 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.230 4.224 0.339 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -3.891 3.053 -1.095 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.233 4.502 -1.892 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -2.661 2.886 -2.370 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -2.503 1.747 0.516 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -1.202 1.528 -0.678 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -0.843 2.255 0.906 1.00 50.00 H new ATOM 262 N ARG A 17 -0.385 5.677 -2.970 1.00 10.00 N ATOM 263 CA ARG A 17 -0.572 6.834 -3.835 1.00 10.00 C ATOM 264 C ARG A 17 -2.002 6.838 -4.399 1.00 10.00 C ATOM 265 O ARG A 17 -2.365 5.970 -5.188 1.00 50.00 O ATOM 266 CB ARG A 17 0.481 6.769 -4.972 1.00 50.00 C ATOM 267 CG ARG A 17 0.403 7.919 -5.988 1.00 50.00 C ATOM 268 CD ARG A 17 1.401 7.771 -7.149 1.00 50.00 C ATOM 269 NE ARG A 17 2.803 7.901 -6.729 1.00 50.00 N ATOM 270 CZ ARG A 17 3.870 7.525 -7.470 1.00 50.00 C ATOM 271 NH1 ARG A 17 3.709 6.967 -8.677 1.00 75.00 N ATOM 272 NH2 ARG A 17 5.095 7.752 -7.008 1.00 75.00 N ATOM 0 H ARG A 17 0.144 4.929 -3.418 1.00 10.00 H new ATOM 0 HA ARG A 17 -0.436 7.758 -3.274 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.476 6.763 -4.527 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.364 5.825 -5.503 1.00 50.00 H new ATOM 0 HG2 ARG A 17 -0.608 7.971 -6.391 1.00 50.00 H new ATOM 0 HG3 ARG A 17 0.590 8.862 -5.475 1.00 50.00 H new ATOM 0 HD2 ARG A 17 1.259 6.798 -7.620 1.00 50.00 H new ATOM 0 HD3 ARG A 17 1.184 8.526 -7.905 1.00 50.00 H new ATOM 0 HE ARG A 17 2.985 8.305 -5.810 1.00 50.00 H new ATOM 0 HH11 ARG A 17 2.771 6.820 -9.050 1.00 75.00 H new ATOM 0 HH12 ARG A 17 4.524 6.689 -9.223 1.00 75.00 H new ATOM 0 HH21 ARG A 17 5.223 8.205 -6.103 1.00 75.00 H new ATOM 0 HH22 ARG A 17 5.907 7.473 -7.558 1.00 75.00 H new ATOM 286 N ARG A 18 -2.807 7.804 -3.963 1.00 10.00 N ATOM 287 CA ARG A 18 -4.199 7.972 -4.417 1.00 10.00 C ATOM 288 C ARG A 18 -4.280 9.177 -5.361 1.00 10.00 C ATOM 289 O ARG A 18 -3.467 10.092 -5.227 1.00 50.00 O ATOM 290 CB ARG A 18 -5.112 8.159 -3.185 1.00 50.00 C ATOM 291 CG ARG A 18 -6.618 8.327 -3.496 1.00 50.00 C ATOM 292 CD ARG A 18 -7.468 8.354 -2.220 1.00 50.00 C ATOM 293 NE ARG A 18 -7.269 7.142 -1.409 1.00 75.00 N ATOM 294 CZ ARG A 18 -7.613 7.007 -0.117 1.00 75.00 C ATOM 295 NH1 ARG A 18 -8.203 7.998 0.550 1.00 75.00 N ATOM 296 NH2 ARG A 18 -7.330 5.879 0.511 1.00 75.00 N ATOM 0 H ARG A 18 -2.516 8.502 -3.279 1.00 10.00 H new ATOM 0 HA ARG A 18 -4.534 7.089 -4.962 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.988 7.298 -2.528 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.773 9.035 -2.632 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.772 9.251 -4.054 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.950 7.509 -4.135 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -7.211 9.233 -1.630 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -8.521 8.445 -2.486 1.00 50.00 H new ATOM 0 HE ARG A 18 -6.835 6.339 -1.865 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -8.402 8.881 0.080 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -8.455 7.873 1.530 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -6.856 5.124 0.015 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -7.585 5.763 1.492 1.00 75.00 H new ATOM 443 N ARG A 27 -1.231 11.756 -5.339 1.00 10.00 N ATOM 444 CA ARG A 27 -0.451 12.048 -4.124 1.00 10.00 C ATOM 445 C ARG A 27 -0.396 10.827 -3.197 1.00 10.00 C ATOM 446 O ARG A 27 -1.435 10.220 -2.898 1.00 50.00 O ATOM 447 CB ARG A 27 -1.060 13.264 -3.388 1.00 50.00 C ATOM 448 CG ARG A 27 -0.258 13.752 -2.162 1.00 50.00 C ATOM 449 CD ARG A 27 -0.822 15.056 -1.570 1.00 50.00 C ATOM 450 NE ARG A 27 -1.077 16.109 -2.586 1.00 50.00 N ATOM 451 CZ ARG A 27 -0.152 16.721 -3.358 1.00 75.00 C ATOM 452 NH1 ARG A 27 1.146 16.417 -3.267 1.00 75.00 N ATOM 453 NH2 ARG A 27 -0.542 17.647 -4.230 1.00 75.00 N ATOM 0 HA ARG A 27 0.571 12.287 -4.418 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -1.153 14.089 -4.095 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -2.069 13.007 -3.065 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -0.264 12.977 -1.396 1.00 50.00 H new ATOM 0 HG3 ARG A 27 0.782 13.907 -2.450 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -1.752 14.835 -1.047 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -0.122 15.441 -0.828 1.00 50.00 H new ATOM 0 HE ARG A 27 -2.047 16.399 -2.714 1.00 50.00 H new ATOM 0 HH11 ARG A 27 1.458 15.708 -2.603 1.00 75.00 H new ATOM 0 HH12 ARG A 27 1.824 16.894 -3.861 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -1.530 17.888 -4.310 1.00 75.00 H new ATOM 0 HH22 ARG A 27 0.147 18.116 -4.818 1.00 75.00 H new ATOM 467 N TRP A 28 0.822 10.488 -2.746 1.00 10.00 N ATOM 468 CA TRP A 28 1.059 9.384 -1.804 1.00 10.00 C ATOM 469 C TRP A 28 0.653 9.786 -0.382 1.00 10.00 C ATOM 470 O TRP A 28 0.807 10.948 0.023 1.00 50.00 O ATOM 471 CB TRP A 28 2.547 8.912 -1.837 1.00 50.00 C ATOM 472 CG TRP A 28 3.567 9.951 -1.393 1.00 50.00 C ATOM 473 CD1 TRP A 28 4.169 10.899 -2.170 1.00 50.00 C ATOM 474 CD2 TRP A 28 4.104 10.132 -0.065 1.00 50.00 C ATOM 475 NE1 TRP A 28 5.048 11.635 -1.424 1.00 50.00 N ATOM 476 CE2 TRP A 28 5.022 11.195 -0.130 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.893 9.505 1.169 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.730 11.640 0.980 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.599 9.948 2.274 1.00 50.00 C ATOM 480 CH2 TRP A 28 5.510 11.005 2.173 1.00 50.00 C ATOM 0 H TRP A 28 1.674 10.975 -3.026 1.00 10.00 H new ATOM 0 HA TRP A 28 0.437 8.545 -2.118 1.00 10.00 H new ATOM 0 HB2 TRP A 28 2.647 8.033 -1.200 1.00 50.00 H new ATOM 0 HB3 TRP A 28 2.790 8.599 -2.852 1.00 50.00 H new ATOM 0 HD1 TRP A 28 3.978 11.046 -3.223 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.631 12.393 -1.778 1.00 50.00 H new ATOM 0 HE3 TRP A 28 3.191 8.689 1.257 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 6.430 12.459 0.904 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 4.444 9.470 3.230 1.00 50.00 H new ATOM 0 HH2 TRP A 28 6.049 11.326 3.052 1.00 50.00 H new ATOM 491 N LYS A 29 0.112 8.816 0.356 1.00 10.00 N ATOM 492 CA LYS A 29 -0.135 8.927 1.805 1.00 10.00 C ATOM 493 C LYS A 29 0.523 7.730 2.498 1.00 10.00 C ATOM 494 O LYS A 29 0.790 6.705 1.851 1.00 50.00 O ATOM 495 CB LYS A 29 -1.657 8.960 2.111 1.00 50.00 C ATOM 496 CG LYS A 29 -2.425 10.131 1.456 1.00 50.00 C ATOM 497 CD LYS A 29 -3.912 10.178 1.879 1.00 50.00 C ATOM 498 CE LYS A 29 -4.692 8.903 1.502 1.00 50.00 C ATOM 499 NZ LYS A 29 -4.796 8.714 0.040 1.00 75.00 N ATOM 0 H LYS A 29 -0.173 7.918 -0.035 1.00 10.00 H new ATOM 0 HA LYS A 29 0.292 9.858 2.177 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -2.101 8.022 1.778 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -1.795 9.012 3.191 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -1.945 11.072 1.726 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.362 10.040 0.372 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -3.972 10.327 2.957 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.389 11.039 1.411 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -4.200 8.036 1.943 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -5.693 8.953 1.931 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -5.079 7.734 -0.164 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -5.508 9.367 -0.345 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -3.874 8.907 -0.401 1.00 75.00 H new ATOM 513 N GLY A 30 0.769 7.859 3.806 1.00 10.00 N ATOM 514 CA GLY A 30 1.351 6.780 4.584 1.00 10.00 C ATOM 515 C GLY A 30 1.756 7.227 5.991 1.00 10.00 C ATOM 516 O GLY A 30 1.456 8.359 6.378 1.00 50.00 O ATOM 0 H GLY A 30 0.571 8.704 4.341 1.00 10.00 H new ATOM 0 HA2 GLY A 30 0.635 5.962 4.658 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.226 6.391 4.063 1.00 10.00 H new ATOM 520 N PRO A 31 2.458 6.362 6.790 1.00 10.00 N ATOM 521 CA PRO A 31 2.890 5.002 6.379 1.00 10.00 C ATOM 522 C PRO A 31 1.786 3.927 6.583 1.00 10.00 C ATOM 523 O PRO A 31 1.341 3.668 7.708 1.00 50.00 O ATOM 524 CB PRO A 31 4.115 4.765 7.293 1.00 50.00 C ATOM 525 CG PRO A 31 3.795 5.495 8.565 1.00 50.00 C ATOM 526 CD PRO A 31 2.896 6.668 8.182 1.00 50.00 C ATOM 0 HA PRO A 31 3.113 4.926 5.315 1.00 10.00 H new ATOM 0 HB2 PRO A 31 4.271 3.702 7.476 1.00 50.00 H new ATOM 0 HB3 PRO A 31 5.028 5.148 6.837 1.00 50.00 H new ATOM 0 HG2 PRO A 31 3.292 4.837 9.273 1.00 50.00 H new ATOM 0 HG3 PRO A 31 4.706 5.847 9.049 1.00 50.00 H new ATOM 0 HD2 PRO A 31 2.044 6.752 8.857 1.00 50.00 H new ATOM 0 HD3 PRO A 31 3.435 7.614 8.230 1.00 50.00 H new ATOM 534 N TYR A 32 1.321 3.348 5.471 1.00 10.00 N ATOM 535 CA TYR A 32 0.389 2.204 5.475 1.00 10.00 C ATOM 536 C TYR A 32 1.125 0.900 5.848 1.00 10.00 C ATOM 537 O TYR A 32 2.353 0.849 5.796 1.00 50.00 O ATOM 538 CB TYR A 32 -0.287 2.077 4.086 1.00 50.00 C ATOM 539 CG TYR A 32 -1.328 3.165 3.784 1.00 50.00 C ATOM 540 CD1 TYR A 32 -2.654 3.015 4.208 1.00 50.00 C ATOM 541 CD2 TYR A 32 -1.005 4.323 3.082 1.00 50.00 C ATOM 542 CE1 TYR A 32 -3.608 3.972 3.938 1.00 50.00 C ATOM 543 CE2 TYR A 32 -1.964 5.284 2.811 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.256 5.106 3.243 1.00 50.00 C ATOM 545 OH TYR A 32 -4.206 6.063 2.967 1.00 50.00 O ATOM 0 H TYR A 32 1.579 3.658 4.534 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.381 2.378 6.227 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.484 2.106 3.316 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.769 1.102 4.018 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -2.935 2.130 4.759 1.00 50.00 H new ATOM 0 HD2 TYR A 32 0.009 4.474 2.744 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -4.626 3.833 4.270 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -1.697 6.174 2.260 1.00 50.00 H new ATOM 0 HH TYR A 32 -4.886 6.062 3.672 1.00 50.00 H new ATOM 555 N THR A 33 0.366 -0.142 6.239 1.00 10.00 N ATOM 556 CA THR A 33 0.935 -1.436 6.681 1.00 10.00 C ATOM 557 C THR A 33 0.237 -2.627 5.978 1.00 10.00 C ATOM 558 O THR A 33 -0.929 -2.911 6.256 1.00 50.00 O ATOM 559 CB THR A 33 0.809 -1.571 8.242 1.00 50.00 C ATOM 560 OG1 THR A 33 -0.531 -1.266 8.667 1.00 50.00 O ATOM 561 CG2 THR A 33 1.807 -0.663 8.992 1.00 50.00 C ATOM 0 H THR A 33 -0.653 -0.114 6.258 1.00 10.00 H new ATOM 0 HA THR A 33 1.989 -1.458 6.404 1.00 10.00 H new ATOM 0 HB THR A 33 1.048 -2.605 8.489 1.00 50.00 H new ATOM 0 HG1 THR A 33 -1.172 -1.692 8.060 1.00 50.00 H new ATOM 0 HG21 THR A 33 1.680 -0.793 10.067 1.00 50.00 H new ATOM 0 HG22 THR A 33 2.825 -0.932 8.712 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.621 0.378 8.728 1.00 50.00 H new ATOM 569 N VAL A 34 0.977 -3.326 5.094 1.00 10.00 N ATOM 570 CA VAL A 34 0.472 -4.487 4.341 1.00 10.00 C ATOM 571 C VAL A 34 0.490 -5.746 5.222 1.00 10.00 C ATOM 572 O VAL A 34 1.531 -6.098 5.798 1.00 50.00 O ATOM 573 CB VAL A 34 1.321 -4.746 3.036 1.00 50.00 C ATOM 574 CG1 VAL A 34 0.775 -5.933 2.219 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.399 -3.482 2.164 1.00 50.00 C ATOM 0 H VAL A 34 1.948 -3.097 4.883 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.553 -4.263 4.045 1.00 10.00 H new ATOM 0 HB VAL A 34 2.329 -5.005 3.360 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.389 -6.076 1.330 1.00 50.00 H new ATOM 0 HG12 VAL A 34 0.802 -6.837 2.828 1.00 50.00 H new ATOM 0 HG13 VAL A 34 -0.253 -5.727 1.921 1.00 50.00 H new ATOM 0 HG21 VAL A 34 1.990 -3.691 1.272 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.394 -3.180 1.870 1.00 50.00 H new ATOM 0 HG23 VAL A 34 1.869 -2.678 2.730 1.00 50.00 H new ATOM 585 N LEU A 35 -0.674 -6.407 5.327 1.00 10.00 N ATOM 586 CA LEU A 35 -0.813 -7.691 6.035 1.00 10.00 C ATOM 587 C LEU A 35 -0.756 -8.862 5.033 1.00 10.00 C ATOM 588 O LEU A 35 -0.246 -9.939 5.351 1.00 50.00 O ATOM 589 CB LEU A 35 -2.138 -7.748 6.852 1.00 50.00 C ATOM 590 CG LEU A 35 -2.373 -6.594 7.879 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.649 -6.849 8.708 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.156 -6.372 8.803 1.00 50.00 C ATOM 0 H LEU A 35 -1.546 -6.066 4.923 1.00 10.00 H new ATOM 0 HA LEU A 35 0.018 -7.779 6.735 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.972 -7.755 6.150 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.166 -8.695 7.391 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.507 -5.679 7.303 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -3.792 -6.033 9.416 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.510 -6.907 8.042 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.548 -7.788 9.252 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.370 -5.560 9.498 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -0.953 -7.285 9.363 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.284 -6.114 8.201 1.00 50.00 H new ATOM 604 N LEU A 36 -1.278 -8.632 3.812 1.00 10.00 N ATOM 605 CA LEU A 36 -1.428 -9.706 2.803 1.00 10.00 C ATOM 606 C LEU A 36 -0.966 -9.208 1.421 1.00 10.00 C ATOM 607 O LEU A 36 -1.238 -8.072 1.056 1.00 50.00 O ATOM 608 CB LEU A 36 -2.914 -10.154 2.750 1.00 50.00 C ATOM 609 CG LEU A 36 -3.256 -11.356 1.810 1.00 50.00 C ATOM 610 CD1 LEU A 36 -2.626 -12.660 2.328 1.00 50.00 C ATOM 611 CD2 LEU A 36 -4.782 -11.495 1.624 1.00 50.00 C ATOM 0 H LEU A 36 -1.602 -7.717 3.499 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.806 -10.556 3.083 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -3.226 -10.414 3.761 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.515 -9.299 2.441 1.00 50.00 H new ATOM 0 HG LEU A 36 -2.824 -11.153 0.830 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -2.880 -13.479 1.655 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -1.543 -12.549 2.371 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -3.008 -12.878 3.325 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -4.993 -12.338 0.966 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -5.253 -11.664 2.593 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -5.179 -10.581 1.182 1.00 50.00 H new ATOM 623 N THR A 37 -0.277 -10.074 0.656 1.00 10.00 N ATOM 624 CA THR A 37 0.161 -9.762 -0.721 1.00 10.00 C ATOM 625 C THR A 37 -0.270 -10.885 -1.680 1.00 10.00 C ATOM 626 O THR A 37 -0.025 -12.073 -1.418 1.00 50.00 O ATOM 627 CB THR A 37 1.714 -9.546 -0.834 1.00 50.00 C ATOM 628 OG1 THR A 37 2.433 -10.689 -0.371 1.00 50.00 O ATOM 629 CG2 THR A 37 2.186 -8.315 -0.052 1.00 50.00 C ATOM 0 H THR A 37 -0.008 -11.006 0.971 1.00 10.00 H new ATOM 0 HA THR A 37 -0.320 -8.823 -0.997 1.00 10.00 H new ATOM 0 HB THR A 37 1.920 -9.388 -1.893 1.00 50.00 H new ATOM 0 HG1 THR A 37 1.921 -11.500 -0.570 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.265 -8.207 -0.160 1.00 50.00 H new ATOM 0 HG22 THR A 37 1.692 -7.425 -0.441 1.00 50.00 H new ATOM 0 HG23 THR A 37 1.937 -8.436 1.002 1.00 50.00 H new ATOM 637 N THR A 38 -0.915 -10.480 -2.782 1.00 10.00 N ATOM 638 CA THR A 38 -1.392 -11.366 -3.863 1.00 10.00 C ATOM 639 C THR A 38 -1.014 -10.723 -5.237 1.00 10.00 C ATOM 640 O THR A 38 -0.665 -9.531 -5.263 1.00 50.00 O ATOM 641 CB THR A 38 -2.950 -11.580 -3.737 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.604 -10.311 -3.613 1.00 50.00 O ATOM 643 CG2 THR A 38 -3.345 -12.479 -2.537 1.00 50.00 C ATOM 0 H THR A 38 -1.128 -9.498 -2.955 1.00 10.00 H new ATOM 0 HA THR A 38 -0.919 -12.345 -3.788 1.00 10.00 H new ATOM 0 HB THR A 38 -3.271 -12.093 -4.644 1.00 50.00 H new ATOM 0 HG1 THR A 38 -2.967 -9.594 -3.814 1.00 50.00 H new ATOM 0 HG21 THR A 38 -4.429 -12.588 -2.505 1.00 50.00 H new ATOM 0 HG22 THR A 38 -2.885 -13.461 -2.651 1.00 50.00 H new ATOM 0 HG23 THR A 38 -2.999 -12.022 -1.610 1.00 50.00 H new ATOM 651 N PRO A 39 -1.029 -11.496 -6.378 1.00 10.00 N ATOM 652 CA PRO A 39 -0.673 -10.969 -7.732 1.00 10.00 C ATOM 653 C PRO A 39 -1.329 -9.606 -8.087 1.00 10.00 C ATOM 654 O PRO A 39 -2.562 -9.525 -8.223 1.00 50.00 O ATOM 655 CB PRO A 39 -1.170 -12.094 -8.675 1.00 50.00 C ATOM 656 CG PRO A 39 -0.988 -13.348 -7.872 1.00 50.00 C ATOM 657 CD PRO A 39 -1.336 -12.960 -6.444 1.00 50.00 C ATOM 0 HA PRO A 39 0.392 -10.751 -7.806 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -2.213 -11.948 -8.956 1.00 50.00 H new ATOM 0 HB3 PRO A 39 -0.593 -12.124 -9.599 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -1.638 -14.145 -8.233 1.00 50.00 H new ATOM 0 HG3 PRO A 39 0.036 -13.715 -7.942 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -2.385 -13.158 -6.221 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -0.745 -13.524 -5.722 1.00 50.00 H new ATOM 665 N THR A 40 -0.484 -8.545 -8.151 1.00 10.00 N ATOM 666 CA THR A 40 -0.866 -7.186 -8.620 1.00 10.00 C ATOM 667 C THR A 40 -1.840 -6.459 -7.630 1.00 10.00 C ATOM 668 O THR A 40 -2.343 -5.360 -7.916 1.00 50.00 O ATOM 669 CB THR A 40 -1.447 -7.256 -10.088 1.00 50.00 C ATOM 670 OG1 THR A 40 -0.586 -8.078 -10.897 1.00 50.00 O ATOM 671 CG2 THR A 40 -1.557 -5.874 -10.763 1.00 50.00 C ATOM 0 H THR A 40 0.496 -8.610 -7.875 1.00 10.00 H new ATOM 0 HA THR A 40 0.037 -6.576 -8.642 1.00 10.00 H new ATOM 0 HB THR A 40 -2.452 -7.671 -10.008 1.00 50.00 H new ATOM 0 HG1 THR A 40 -0.942 -8.127 -11.809 1.00 50.00 H new ATOM 0 HG21 THR A 40 -1.962 -5.991 -11.768 1.00 50.00 H new ATOM 0 HG22 THR A 40 -2.218 -5.235 -10.177 1.00 50.00 H new ATOM 0 HG23 THR A 40 -0.569 -5.418 -10.821 1.00 50.00 H new ATOM 679 N ALA A 41 -2.050 -7.046 -6.437 1.00 10.00 N ATOM 680 CA ALA A 41 -2.959 -6.485 -5.424 1.00 10.00 C ATOM 681 C ALA A 41 -2.436 -6.794 -4.017 1.00 10.00 C ATOM 682 O ALA A 41 -2.255 -7.958 -3.666 1.00 50.00 O ATOM 683 CB ALA A 41 -4.373 -7.053 -5.617 1.00 50.00 C ATOM 0 H ALA A 41 -1.598 -7.915 -6.151 1.00 10.00 H new ATOM 0 HA ALA A 41 -3.002 -5.402 -5.543 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -5.040 -6.633 -4.864 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.738 -6.792 -6.610 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.347 -8.138 -5.514 1.00 50.00 H new ATOM 689 N LEU A 42 -2.193 -5.756 -3.209 1.00 10.00 N ATOM 690 CA LEU A 42 -1.601 -5.888 -1.868 1.00 10.00 C ATOM 691 C LEU A 42 -2.604 -5.348 -0.834 1.00 10.00 C ATOM 692 O LEU A 42 -3.016 -4.183 -0.930 1.00 50.00 O ATOM 693 CB LEU A 42 -0.242 -5.112 -1.797 1.00 50.00 C ATOM 694 CG LEU A 42 0.772 -5.336 -2.980 1.00 50.00 C ATOM 695 CD1 LEU A 42 2.091 -4.580 -2.740 1.00 50.00 C ATOM 696 CD2 LEU A 42 1.047 -6.829 -3.263 1.00 50.00 C ATOM 0 H LEU A 42 -2.403 -4.792 -3.467 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.392 -6.936 -1.651 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.463 -4.046 -1.738 1.00 50.00 H new ATOM 0 HB3 LEU A 42 0.256 -5.386 -0.867 1.00 50.00 H new ATOM 0 HG LEU A 42 0.292 -4.927 -3.869 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.769 -4.756 -3.575 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.888 -3.512 -2.656 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.552 -4.935 -1.818 1.00 50.00 H new ATOM 0 HD21 LEU A 42 1.753 -6.919 -4.089 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.468 -7.297 -2.373 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.114 -7.327 -3.528 1.00 50.00 H new ATOM 708 N LYS A 43 -3.014 -6.180 0.136 1.00 10.00 N ATOM 709 CA LYS A 43 -3.965 -5.782 1.184 1.00 10.00 C ATOM 710 C LYS A 43 -3.237 -5.119 2.365 1.00 10.00 C ATOM 711 O LYS A 43 -2.458 -5.777 3.084 1.00 50.00 O ATOM 712 CB LYS A 43 -4.784 -6.986 1.715 1.00 50.00 C ATOM 713 CG LYS A 43 -5.742 -6.611 2.882 1.00 50.00 C ATOM 714 CD LYS A 43 -6.525 -7.812 3.453 1.00 50.00 C ATOM 715 CE LYS A 43 -7.436 -7.392 4.621 1.00 50.00 C ATOM 716 NZ LYS A 43 -8.234 -8.531 5.159 1.00 75.00 N ATOM 0 H LYS A 43 -2.696 -7.146 0.215 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.650 -5.069 0.724 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -5.367 -7.409 0.897 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -4.098 -7.763 2.053 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.162 -6.153 3.683 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.450 -5.860 2.532 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -7.128 -8.262 2.664 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -5.825 -8.575 3.793 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -6.826 -6.970 5.420 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -8.112 -6.605 4.286 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -8.831 -8.197 5.943 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -8.837 -8.919 4.406 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -7.592 -9.272 5.504 1.00 75.00 H new ATOM 730 N VAL A 44 -3.510 -3.823 2.537 1.00 10.00 N ATOM 731 CA VAL A 44 -3.142 -3.038 3.720 1.00 10.00 C ATOM 732 C VAL A 44 -4.271 -3.141 4.783 1.00 10.00 C ATOM 733 O VAL A 44 -5.449 -3.285 4.428 1.00 50.00 O ATOM 734 CB VAL A 44 -2.910 -1.532 3.310 1.00 50.00 C ATOM 735 CG1 VAL A 44 -2.666 -0.630 4.535 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.763 -1.399 2.279 1.00 50.00 C ATOM 0 H VAL A 44 -4.008 -3.274 1.836 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.218 -3.431 4.145 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.828 -1.187 2.835 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -2.511 0.397 4.205 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -3.531 -0.672 5.196 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.782 -0.976 5.071 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.629 -0.349 2.017 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -0.840 -1.787 2.710 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.012 -1.967 1.383 1.00 50.00 H new ATOM 746 N ASP A 45 -3.898 -3.065 6.077 1.00 10.00 N ATOM 747 CA ASP A 45 -4.858 -3.031 7.196 1.00 10.00 C ATOM 748 C ASP A 45 -5.698 -1.735 7.145 1.00 10.00 C ATOM 749 O ASP A 45 -5.145 -0.632 7.032 1.00 50.00 O ATOM 750 CB ASP A 45 -4.097 -3.130 8.536 1.00 50.00 C ATOM 751 CG ASP A 45 -5.027 -3.159 9.763 1.00 50.00 C ATOM 752 OD1 ASP A 45 -5.634 -4.224 10.038 1.00 50.00 O ATOM 753 OD2 ASP A 45 -5.153 -2.125 10.460 1.00 50.00 O ATOM 0 H ASP A 45 -2.923 -3.026 6.374 1.00 10.00 H new ATOM 0 HA ASP A 45 -5.536 -3.880 7.110 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -3.484 -4.031 8.532 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -3.417 -2.282 8.624 1.00 50.00 H new ATOM 758 N GLY A 46 -7.030 -1.894 7.201 1.00 10.00 N ATOM 759 CA GLY A 46 -7.973 -0.773 7.098 1.00 10.00 C ATOM 760 C GLY A 46 -8.667 -0.736 5.745 1.00 10.00 C ATOM 761 O GLY A 46 -9.795 -0.237 5.635 1.00 50.00 O ATOM 0 H GLY A 46 -7.481 -2.801 7.319 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -8.721 -0.854 7.887 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -7.441 0.165 7.258 1.00 10.00 H new ATOM 765 N ILE A 47 -7.988 -1.262 4.709 1.00 10.00 N ATOM 766 CA ILE A 47 -8.523 -1.336 3.337 1.00 10.00 C ATOM 767 C ILE A 47 -9.587 -2.450 3.245 1.00 10.00 C ATOM 768 O ILE A 47 -9.466 -3.472 3.931 1.00 50.00 O ATOM 769 CB ILE A 47 -7.361 -1.587 2.305 1.00 50.00 C ATOM 770 CG1 ILE A 47 -6.286 -0.453 2.407 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.880 -1.745 0.852 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.787 0.959 2.143 1.00 50.00 C ATOM 0 H ILE A 47 -7.049 -1.649 4.801 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.994 -0.384 3.090 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.892 -2.536 2.567 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.848 -0.482 3.405 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.485 -0.672 1.701 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -7.038 -1.916 0.181 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.563 -2.593 0.800 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -8.404 -0.838 0.552 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.960 1.663 2.240 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -7.196 1.017 1.134 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -7.564 1.210 2.865 1.00 50.00 H new ATOM 784 N ALA A 48 -10.609 -2.227 2.385 1.00 10.00 N ATOM 785 CA ALA A 48 -11.770 -3.126 2.229 1.00 10.00 C ATOM 786 C ALA A 48 -11.356 -4.559 1.864 1.00 10.00 C ATOM 787 O ALA A 48 -11.809 -5.515 2.498 1.00 50.00 O ATOM 788 CB ALA A 48 -12.749 -2.555 1.185 1.00 50.00 C ATOM 0 H ALA A 48 -10.648 -1.410 1.776 1.00 10.00 H new ATOM 0 HA ALA A 48 -12.272 -3.181 3.195 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.601 -3.227 1.079 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -13.098 -1.575 1.511 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -12.242 -2.458 0.225 1.00 50.00 H new ATOM 794 N ALA A 49 -10.481 -4.704 0.848 1.00 10.00 N ATOM 795 CA ALA A 49 -9.963 -6.027 0.451 1.00 10.00 C ATOM 796 C ALA A 49 -8.535 -5.946 -0.120 1.00 10.00 C ATOM 797 O ALA A 49 -7.651 -6.653 0.359 1.00 50.00 O ATOM 798 CB ALA A 49 -10.929 -6.704 -0.530 1.00 50.00 C ATOM 0 H ALA A 49 -10.121 -3.928 0.292 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.898 -6.642 1.348 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.534 -7.679 -0.815 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.901 -6.831 -0.054 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -11.039 -6.083 -1.419 1.00 50.00 H new ATOM 804 N TRP A 50 -8.308 -5.121 -1.165 1.00 10.00 N ATOM 805 CA TRP A 50 -6.963 -4.963 -1.796 1.00 10.00 C ATOM 806 C TRP A 50 -6.709 -3.532 -2.297 1.00 10.00 C ATOM 807 O TRP A 50 -7.649 -2.772 -2.556 1.00 50.00 O ATOM 808 CB TRP A 50 -6.761 -5.959 -2.973 1.00 50.00 C ATOM 809 CG TRP A 50 -6.635 -7.411 -2.566 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.523 -8.038 -2.075 1.00 50.00 C ATOM 811 CD2 TRP A 50 -7.661 -8.414 -2.629 1.00 50.00 C ATOM 812 NE1 TRP A 50 -5.799 -9.359 -1.825 1.00 50.00 N ATOM 813 CE2 TRP A 50 -7.104 -9.613 -2.157 1.00 50.00 C ATOM 814 CE3 TRP A 50 -8.997 -8.401 -3.038 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -7.838 -10.792 -2.078 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -9.726 -9.569 -2.964 1.00 50.00 C ATOM 817 CH2 TRP A 50 -9.150 -10.751 -2.488 1.00 50.00 C ATOM 0 H TRP A 50 -9.035 -4.550 -1.596 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.242 -5.183 -1.009 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.601 -5.861 -3.660 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -5.865 -5.672 -3.523 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.567 -7.563 -1.908 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -5.139 -10.042 -1.452 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.451 -7.492 -3.406 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -7.394 -11.705 -1.709 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -10.759 -9.571 -3.279 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -9.747 -11.650 -2.441 1.00 50.00 H new ATOM 828 N ILE A 51 -5.412 -3.190 -2.436 1.00 10.00 N ATOM 829 CA ILE A 51 -4.925 -2.003 -3.173 1.00 10.00 C ATOM 830 C ILE A 51 -4.165 -2.476 -4.418 1.00 10.00 C ATOM 831 O ILE A 51 -3.360 -3.393 -4.330 1.00 50.00 O ATOM 832 CB ILE A 51 -3.973 -1.105 -2.278 1.00 50.00 C ATOM 833 CG1 ILE A 51 -4.766 -0.467 -1.101 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.238 -0.013 -3.110 1.00 50.00 C ATOM 835 CD1 ILE A 51 -5.906 0.437 -1.538 1.00 50.00 C ATOM 0 H ILE A 51 -4.656 -3.743 -2.031 1.00 10.00 H new ATOM 0 HA ILE A 51 -5.784 -1.393 -3.454 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.206 -1.760 -1.866 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.168 -1.263 -0.474 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.077 0.108 -0.483 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -2.598 0.576 -2.453 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.629 -0.489 -3.878 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -3.972 0.640 -3.582 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -6.407 0.841 -0.659 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -5.511 1.256 -2.139 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -6.619 -0.137 -2.130 1.00 50.00 H new ATOM 847 N HIS A 52 -4.414 -1.838 -5.570 1.00 10.00 N ATOM 848 CA HIS A 52 -3.703 -2.144 -6.825 1.00 10.00 C ATOM 849 C HIS A 52 -2.220 -1.730 -6.658 1.00 10.00 C ATOM 850 O HIS A 52 -1.939 -0.562 -6.348 1.00 50.00 O ATOM 851 CB HIS A 52 -4.368 -1.378 -7.993 1.00 50.00 C ATOM 852 CG HIS A 52 -3.928 -1.804 -9.358 1.00 50.00 C ATOM 853 ND1 HIS A 52 -2.755 -1.395 -9.938 1.00 50.00 N ATOM 854 CD2 HIS A 52 -4.532 -2.607 -10.263 1.00 50.00 C ATOM 855 CE1 HIS A 52 -2.648 -1.940 -11.131 1.00 50.00 C ATOM 856 NE2 HIS A 52 -3.713 -2.672 -11.353 1.00 50.00 N ATOM 0 H HIS A 52 -5.110 -1.098 -5.661 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.753 -3.210 -7.049 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.449 -1.501 -7.921 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.160 -0.314 -7.876 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -5.484 -3.104 -10.145 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -1.821 -1.807 -11.813 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -3.899 -3.204 -12.203 1.00 50.00 H new ATOM 865 N ALA A 53 -1.301 -2.688 -6.896 1.00 10.00 N ATOM 866 CA ALA A 53 0.125 -2.614 -6.485 1.00 10.00 C ATOM 867 C ALA A 53 0.911 -1.453 -7.139 1.00 10.00 C ATOM 868 O ALA A 53 1.951 -1.038 -6.612 1.00 50.00 O ATOM 869 CB ALA A 53 0.821 -3.974 -6.729 1.00 50.00 C ATOM 0 H ALA A 53 -1.528 -3.552 -7.388 1.00 10.00 H new ATOM 0 HA ALA A 53 0.127 -2.392 -5.418 1.00 10.00 H new ATOM 0 HB1 ALA A 53 1.865 -3.908 -6.424 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.321 -4.748 -6.147 1.00 50.00 H new ATOM 0 HB3 ALA A 53 0.767 -4.225 -7.788 1.00 50.00 H new ATOM 875 N ALA A 54 0.395 -0.912 -8.256 1.00 10.00 N ATOM 876 CA ALA A 54 0.992 0.256 -8.950 1.00 10.00 C ATOM 877 C ALA A 54 0.903 1.548 -8.109 1.00 10.00 C ATOM 878 O ALA A 54 1.545 2.552 -8.435 1.00 50.00 O ATOM 879 CB ALA A 54 0.324 0.453 -10.317 1.00 50.00 C ATOM 0 H ALA A 54 -0.447 -1.268 -8.708 1.00 10.00 H new ATOM 0 HA ALA A 54 2.052 0.045 -9.094 1.00 10.00 H new ATOM 0 HB1 ALA A 54 0.769 1.312 -10.819 1.00 50.00 H new ATOM 0 HB2 ALA A 54 0.471 -0.439 -10.926 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -0.743 0.626 -10.179 1.00 50.00 H new ATOM 885 N HIS A 55 0.107 1.512 -7.028 1.00 10.00 N ATOM 886 CA HIS A 55 -0.044 2.642 -6.091 1.00 10.00 C ATOM 887 C HIS A 55 0.850 2.461 -4.849 1.00 10.00 C ATOM 888 O HIS A 55 1.073 3.411 -4.107 1.00 50.00 O ATOM 889 CB HIS A 55 -1.528 2.782 -5.665 1.00 50.00 C ATOM 890 CG HIS A 55 -2.466 3.092 -6.805 1.00 50.00 C ATOM 891 ND1 HIS A 55 -2.529 4.331 -7.410 1.00 50.00 N ATOM 892 CD2 HIS A 55 -3.351 2.317 -7.475 1.00 50.00 C ATOM 893 CE1 HIS A 55 -3.397 4.299 -8.394 1.00 50.00 C ATOM 894 NE2 HIS A 55 -3.909 3.093 -8.454 1.00 50.00 N ATOM 0 H HIS A 55 -0.452 0.697 -6.777 1.00 10.00 H new ATOM 0 HA HIS A 55 0.271 3.552 -6.602 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -1.847 1.856 -5.187 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -1.608 3.571 -4.917 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -1.984 5.148 -7.134 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -3.575 1.280 -7.274 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -3.647 5.125 -9.043 1.00 50.00 H new ATOM 903 N VAL A 56 1.412 1.253 -4.673 1.00 10.00 N ATOM 904 CA VAL A 56 2.115 0.874 -3.431 1.00 10.00 C ATOM 905 C VAL A 56 3.638 1.072 -3.587 1.00 10.00 C ATOM 906 O VAL A 56 4.250 0.527 -4.512 1.00 50.00 O ATOM 907 CB VAL A 56 1.799 -0.623 -3.063 1.00 50.00 C ATOM 908 CG1 VAL A 56 2.530 -1.063 -1.781 1.00 50.00 C ATOM 909 CG2 VAL A 56 0.278 -0.850 -2.927 1.00 50.00 C ATOM 0 H VAL A 56 1.394 0.517 -5.379 1.00 10.00 H new ATOM 0 HA VAL A 56 1.763 1.518 -2.625 1.00 10.00 H new ATOM 0 HB VAL A 56 2.168 -1.241 -3.881 1.00 50.00 H new ATOM 0 HG11 VAL A 56 2.286 -2.102 -1.561 1.00 50.00 H new ATOM 0 HG12 VAL A 56 3.606 -0.966 -1.924 1.00 50.00 H new ATOM 0 HG13 VAL A 56 2.216 -0.433 -0.949 1.00 50.00 H new ATOM 0 HG21 VAL A 56 0.087 -1.892 -2.672 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.117 -0.206 -2.141 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.211 -0.612 -3.871 1.00 50.00 H new ATOM 919 N LYS A 57 4.225 1.865 -2.671 1.00 10.00 N ATOM 920 CA LYS A 57 5.666 2.169 -2.631 1.00 10.00 C ATOM 921 C LYS A 57 6.249 1.653 -1.307 1.00 10.00 C ATOM 922 O LYS A 57 5.805 2.093 -0.246 1.00 50.00 O ATOM 923 CB LYS A 57 5.897 3.705 -2.732 1.00 50.00 C ATOM 924 CG LYS A 57 5.391 4.356 -4.035 1.00 50.00 C ATOM 925 CD LYS A 57 5.780 5.853 -4.147 1.00 50.00 C ATOM 926 CE LYS A 57 7.304 6.073 -4.094 1.00 50.00 C ATOM 927 NZ LYS A 57 7.681 7.498 -4.292 1.00 75.00 N ATOM 0 H LYS A 57 3.700 2.320 -1.924 1.00 10.00 H new ATOM 0 HA LYS A 57 6.158 1.683 -3.473 1.00 10.00 H new ATOM 0 HB2 LYS A 57 5.405 4.188 -1.888 1.00 50.00 H new ATOM 0 HB3 LYS A 57 6.964 3.904 -2.635 1.00 50.00 H new ATOM 0 HG2 LYS A 57 5.798 3.814 -4.889 1.00 50.00 H new ATOM 0 HG3 LYS A 57 4.306 4.262 -4.086 1.00 50.00 H new ATOM 0 HD2 LYS A 57 5.390 6.257 -5.081 1.00 50.00 H new ATOM 0 HD3 LYS A 57 5.308 6.409 -3.337 1.00 50.00 H new ATOM 0 HE2 LYS A 57 7.684 5.730 -3.132 1.00 50.00 H new ATOM 0 HE3 LYS A 57 7.783 5.464 -4.861 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 8.716 7.593 -4.248 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 7.343 7.821 -5.221 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 7.248 8.079 -3.546 1.00 75.00 H new ATOM 941 N ALA A 58 7.230 0.733 -1.382 1.00 10.00 N ATOM 942 CA ALA A 58 7.934 0.198 -0.201 1.00 10.00 C ATOM 943 C ALA A 58 8.608 1.344 0.590 1.00 10.00 C ATOM 944 O ALA A 58 9.594 1.934 0.133 1.00 50.00 O ATOM 945 CB ALA A 58 8.963 -0.866 -0.635 1.00 50.00 C ATOM 0 H ALA A 58 7.557 0.339 -2.264 1.00 10.00 H new ATOM 0 HA ALA A 58 7.210 -0.280 0.459 1.00 10.00 H new ATOM 0 HB1 ALA A 58 9.477 -1.255 0.244 1.00 50.00 H new ATOM 0 HB2 ALA A 58 8.450 -1.681 -1.145 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.690 -0.415 -1.311 1.00 50.00 H new ATOM 951 N ALA A 59 8.027 1.676 1.751 1.00 10.00 N ATOM 952 CA ALA A 59 8.478 2.786 2.604 1.00 10.00 C ATOM 953 C ALA A 59 9.406 2.281 3.716 1.00 10.00 C ATOM 954 O ALA A 59 9.204 1.195 4.268 1.00 50.00 O ATOM 955 CB ALA A 59 7.264 3.487 3.222 1.00 50.00 C ATOM 0 H ALA A 59 7.222 1.177 2.129 1.00 10.00 H new ATOM 0 HA ALA A 59 9.034 3.491 1.987 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.601 4.309 3.854 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.626 3.877 2.429 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.700 2.775 3.824 1.00 50.00 H new