USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 512 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 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 56:sc= 0.889 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.451 X(o=-0.45,f=-0.063) USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.0442 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 129 N ILE A 10 0.909 -11.887 6.533 1.00 22.20 N ATOM 130 CA ILE A 10 1.983 -11.042 6.026 1.00 10.33 C ATOM 131 C ILE A 10 2.471 -10.072 7.097 1.00 15.50 C ATOM 132 O ILE A 10 1.786 -9.105 7.434 1.00 33.00 O ATOM 133 CB ILE A 10 1.533 -10.241 4.790 1.00 3.32 C ATOM 134 CG1 ILE A 10 1.073 -11.189 3.681 1.00 14.30 C ATOM 135 CG2 ILE A 10 2.663 -9.349 4.297 1.00 20.10 C ATOM 136 CD1 ILE A 10 -0.370 -10.986 3.273 1.00 43.30 C ATOM 0 HA ILE A 10 2.799 -11.706 5.741 1.00 10.33 H new ATOM 0 HB ILE A 10 0.692 -9.607 5.072 1.00 3.32 H new ATOM 0 HG12 ILE A 10 1.712 -11.052 2.808 1.00 14.30 H new ATOM 0 HG13 ILE A 10 1.207 -12.218 4.015 1.00 14.30 H new ATOM 0 HG21 ILE A 10 2.330 -8.789 3.423 1.00 20.10 H new ATOM 0 HG22 ILE A 10 2.948 -8.654 5.086 1.00 20.10 H new ATOM 0 HG23 ILE A 10 3.521 -9.964 4.028 1.00 20.10 H new ATOM 0 HD11 ILE A 10 -0.627 -11.692 2.483 1.00 43.30 H new ATOM 0 HD12 ILE A 10 -1.018 -11.152 4.133 1.00 43.30 H new ATOM 0 HD13 ILE A 10 -0.505 -9.968 2.908 1.00 43.30 H new ATOM 148 N THR A 11 3.660 -10.334 7.629 1.00 65.34 N ATOM 149 CA THR A 11 4.241 -9.485 8.661 1.00 40.23 C ATOM 150 C THR A 11 4.807 -8.202 8.063 1.00 41.14 C ATOM 151 O THR A 11 5.941 -8.177 7.583 1.00 34.20 O ATOM 152 CB THR A 11 5.358 -10.217 9.428 1.00 3.30 C ATOM 153 OG1 THR A 11 5.010 -11.594 9.605 1.00 71.35 O ATOM 154 CG2 THR A 11 5.596 -9.571 10.785 1.00 51.44 C ATOM 0 H THR A 11 4.240 -11.129 7.362 1.00 65.34 H new ATOM 0 HA THR A 11 3.438 -9.236 9.354 1.00 40.23 H new ATOM 0 HB THR A 11 6.275 -10.147 8.843 1.00 3.30 H new ATOM 0 HG1 THR A 11 5.726 -12.052 10.092 1.00 71.35 H new ATOM 0 HG21 THR A 11 6.389 -10.105 11.308 1.00 51.44 H new ATOM 0 HG22 THR A 11 5.890 -8.531 10.646 1.00 51.44 H new ATOM 0 HG23 THR A 11 4.680 -9.614 11.374 1.00 51.44 H new ATOM 162 N TRP A 12 4.012 -7.139 8.095 1.00 11.20 N ATOM 163 CA TRP A 12 4.435 -5.851 7.556 1.00 23.31 C ATOM 164 C TRP A 12 5.615 -5.293 8.344 1.00 42.12 C ATOM 165 O TRP A 12 5.464 -4.871 9.490 1.00 13.33 O ATOM 166 CB TRP A 12 3.273 -4.857 7.582 1.00 71.43 C ATOM 167 CG TRP A 12 2.190 -5.185 6.599 1.00 53.21 C ATOM 168 CD1 TRP A 12 1.017 -5.836 6.858 1.00 44.31 C ATOM 169 CD2 TRP A 12 2.180 -4.878 5.200 1.00 23.34 C ATOM 170 NE1 TRP A 12 0.280 -5.952 5.705 1.00 73.35 N ATOM 171 CE2 TRP A 12 0.971 -5.372 4.674 1.00 73.22 C ATOM 172 CE3 TRP A 12 3.075 -4.233 4.342 1.00 34.02 C ATOM 173 CZ2 TRP A 12 0.636 -5.241 3.329 1.00 42.13 C ATOM 174 CZ3 TRP A 12 2.741 -4.104 3.007 1.00 3.13 C ATOM 175 CH2 TRP A 12 1.530 -4.605 2.511 1.00 5.01 C ATOM 0 H TRP A 12 3.071 -7.143 8.488 1.00 11.20 H new ATOM 0 HA TRP A 12 4.750 -6.003 6.524 1.00 23.31 H new ATOM 0 HB2 TRP A 12 2.848 -4.832 8.585 1.00 71.43 H new ATOM 0 HB3 TRP A 12 3.654 -3.858 7.372 1.00 71.43 H new ATOM 0 HD1 TRP A 12 0.714 -6.205 7.827 1.00 44.31 H new ATOM 0 HE1 TRP A 12 -0.634 -6.398 5.629 1.00 73.35 H new ATOM 0 HE3 TRP A 12 4.010 -3.843 4.715 1.00 34.02 H new ATOM 0 HZ2 TRP A 12 -0.296 -5.628 2.945 1.00 42.13 H new ATOM 0 HZ3 TRP A 12 3.425 -3.608 2.334 1.00 3.13 H new ATOM 0 HH2 TRP A 12 1.298 -4.487 1.463 1.00 5.01 H new ATOM 186 N ARG A 13 6.790 -5.293 7.722 1.00 72.40 N ATOM 187 CA ARG A 13 7.996 -4.787 8.366 1.00 33.34 C ATOM 188 C ARG A 13 8.358 -3.405 7.832 1.00 1.33 C ATOM 189 O ARG A 13 7.846 -2.972 6.799 1.00 24.14 O ATOM 190 CB ARG A 13 9.161 -5.753 8.145 1.00 4.11 C ATOM 191 CG ARG A 13 9.013 -7.068 8.892 1.00 74.52 C ATOM 192 CD ARG A 13 9.921 -8.143 8.314 1.00 13.30 C ATOM 193 NE ARG A 13 9.609 -9.467 8.845 1.00 10.24 N ATOM 194 CZ ARG A 13 9.984 -9.882 10.050 1.00 32.12 C ATOM 195 NH1 ARG A 13 10.680 -9.081 10.845 1.00 51.45 N ATOM 196 NH2 ARG A 13 9.662 -11.101 10.463 1.00 73.41 N ATOM 0 H ARG A 13 6.932 -5.638 6.773 1.00 72.40 H new ATOM 0 HA ARG A 13 7.800 -4.704 9.435 1.00 33.34 H new ATOM 0 HB2 ARG A 13 9.253 -5.959 7.079 1.00 4.11 H new ATOM 0 HB3 ARG A 13 10.087 -5.270 8.458 1.00 4.11 H new ATOM 0 HG2 ARG A 13 9.250 -6.918 9.945 1.00 74.52 H new ATOM 0 HG3 ARG A 13 7.976 -7.401 8.843 1.00 74.52 H new ATOM 0 HD2 ARG A 13 9.822 -8.155 7.229 1.00 13.30 H new ATOM 0 HD3 ARG A 13 10.960 -7.899 8.537 1.00 13.30 H new ATOM 0 HE ARG A 13 9.074 -10.108 8.259 1.00 10.24 H new ATOM 0 HH11 ARG A 13 10.929 -8.143 10.532 1.00 51.45 H new ATOM 0 HH12 ARG A 13 10.966 -9.403 11.770 1.00 51.45 H new ATOM 0 HH21 ARG A 13 9.126 -11.720 9.855 1.00 73.41 H new ATOM 0 HH22 ARG A 13 9.950 -11.419 11.388 1.00 73.41 H new ATOM 210 N LYS A 14 9.244 -2.715 8.543 1.00 32.03 N ATOM 211 CA LYS A 14 9.676 -1.382 8.142 1.00 44.31 C ATOM 212 C LYS A 14 10.290 -1.406 6.746 1.00 71.04 C ATOM 213 O LYS A 14 10.055 -0.506 5.939 1.00 33.45 O ATOM 214 CB LYS A 14 10.690 -0.828 9.146 1.00 13.02 C ATOM 215 CG LYS A 14 11.906 -1.718 9.336 1.00 1.42 C ATOM 216 CD LYS A 14 12.465 -1.604 10.744 1.00 23.35 C ATOM 217 CE LYS A 14 13.908 -1.123 10.734 1.00 1.12 C ATOM 218 NZ LYS A 14 14.532 -1.213 12.083 1.00 3.42 N ATOM 0 H LYS A 14 9.677 -3.058 9.401 1.00 32.03 H new ATOM 0 HA LYS A 14 8.800 -0.734 8.124 1.00 44.31 H new ATOM 0 HB2 LYS A 14 11.019 0.156 8.812 1.00 13.02 H new ATOM 0 HB3 LYS A 14 10.197 -0.690 10.108 1.00 13.02 H new ATOM 0 HG2 LYS A 14 11.635 -2.754 9.134 1.00 1.42 H new ATOM 0 HG3 LYS A 14 12.676 -1.443 8.615 1.00 1.42 H new ATOM 0 HD2 LYS A 14 11.854 -0.913 11.324 1.00 23.35 H new ATOM 0 HD3 LYS A 14 12.407 -2.573 11.239 1.00 23.35 H new ATOM 0 HE2 LYS A 14 14.485 -1.719 10.027 1.00 1.12 H new ATOM 0 HE3 LYS A 14 13.944 -0.091 10.385 1.00 1.12 H new ATOM 0 HZ1 LYS A 14 15.515 -0.876 12.034 1.00 3.42 H new ATOM 0 HZ2 LYS A 14 13.997 -0.624 12.753 1.00 3.42 H new ATOM 0 HZ3 LYS A 14 14.521 -2.202 12.406 1.00 3.42 H new ATOM 232 N GLN A 15 11.075 -2.442 6.467 1.00 3.52 N ATOM 233 CA GLN A 15 11.721 -2.582 5.168 1.00 62.15 C ATOM 234 C GLN A 15 10.685 -2.681 4.053 1.00 62.13 C ATOM 235 O GLN A 15 10.891 -2.167 2.953 1.00 22.11 O ATOM 236 CB GLN A 15 12.623 -3.818 5.153 1.00 13.24 C ATOM 237 CG GLN A 15 13.174 -4.153 3.777 1.00 74.31 C ATOM 238 CD GLN A 15 14.385 -5.062 3.839 1.00 63.21 C ATOM 239 OE1 GLN A 15 15.513 -4.601 4.016 1.00 22.12 O ATOM 240 NE2 GLN A 15 14.158 -6.362 3.693 1.00 64.41 N ATOM 0 H GLN A 15 11.279 -3.196 7.123 1.00 3.52 H new ATOM 0 HA GLN A 15 12.330 -1.695 4.996 1.00 62.15 H new ATOM 0 HB2 GLN A 15 13.455 -3.659 5.839 1.00 13.24 H new ATOM 0 HB3 GLN A 15 12.060 -4.673 5.528 1.00 13.24 H new ATOM 0 HG2 GLN A 15 12.395 -4.632 3.185 1.00 74.31 H new ATOM 0 HG3 GLN A 15 13.443 -3.230 3.263 1.00 74.31 H new ATOM 0 HE21 GLN A 15 13.207 -6.701 3.548 1.00 64.41 H new ATOM 0 HE22 GLN A 15 14.935 -7.022 3.726 1.00 64.41 H new ATOM 249 N ASP A 16 9.572 -3.345 4.344 1.00 60.03 N ATOM 250 CA ASP A 16 8.503 -3.511 3.366 1.00 71.02 C ATOM 251 C ASP A 16 7.659 -2.244 3.263 1.00 31.52 C ATOM 252 O ASP A 16 7.078 -1.956 2.216 1.00 44.51 O ATOM 253 CB ASP A 16 7.618 -4.700 3.743 1.00 15.33 C ATOM 254 CG ASP A 16 7.433 -5.672 2.595 1.00 64.21 C ATOM 255 OD1 ASP A 16 7.539 -5.239 1.429 1.00 72.14 O ATOM 256 OD2 ASP A 16 7.183 -6.866 2.863 1.00 61.35 O ATOM 0 H ASP A 16 9.386 -3.777 5.249 1.00 60.03 H new ATOM 0 HA ASP A 16 8.959 -3.702 2.394 1.00 71.02 H new ATOM 0 HB2 ASP A 16 8.060 -5.224 4.591 1.00 15.33 H new ATOM 0 HB3 ASP A 16 6.643 -4.335 4.067 1.00 15.33 H new ATOM 261 N LEU A 17 7.594 -1.493 4.357 1.00 50.14 N ATOM 262 CA LEU A 17 6.820 -0.257 4.391 1.00 53.14 C ATOM 263 C LEU A 17 7.566 0.872 3.687 1.00 13.54 C ATOM 264 O LEU A 17 6.960 1.703 3.010 1.00 74.43 O ATOM 265 CB LEU A 17 6.518 0.139 5.837 1.00 54.11 C ATOM 266 CG LEU A 17 5.141 -0.262 6.369 1.00 3.21 C ATOM 267 CD1 LEU A 17 4.040 0.380 5.539 1.00 24.12 C ATOM 268 CD2 LEU A 17 4.993 -1.776 6.376 1.00 73.30 C ATOM 0 H LEU A 17 8.068 -1.718 5.232 1.00 50.14 H new ATOM 0 HA LEU A 17 5.881 -0.430 3.865 1.00 53.14 H new ATOM 0 HB2 LEU A 17 7.277 -0.305 6.480 1.00 54.11 H new ATOM 0 HB3 LEU A 17 6.619 1.221 5.925 1.00 54.11 H new ATOM 0 HG LEU A 17 5.050 0.097 7.394 1.00 3.21 H new ATOM 0 HD11 LEU A 17 3.068 0.083 5.932 1.00 24.12 H new ATOM 0 HD12 LEU A 17 4.135 1.465 5.586 1.00 24.12 H new ATOM 0 HD13 LEU A 17 4.127 0.053 4.503 1.00 24.12 H new ATOM 0 HD21 LEU A 17 4.008 -2.043 6.757 1.00 73.30 H new ATOM 0 HD22 LEU A 17 5.105 -2.157 5.361 1.00 73.30 H new ATOM 0 HD23 LEU A 17 5.760 -2.214 7.015 1.00 73.30 H new ATOM 280 N ASP A 18 8.884 0.896 3.851 1.00 33.14 N ATOM 281 CA ASP A 18 9.713 1.921 3.230 1.00 45.44 C ATOM 282 C ASP A 18 9.489 1.962 1.721 1.00 34.53 C ATOM 283 O ASP A 18 9.403 3.035 1.125 1.00 42.21 O ATOM 284 CB ASP A 18 11.191 1.664 3.531 1.00 52.22 C ATOM 285 CG ASP A 18 12.038 2.913 3.382 1.00 31.31 C ATOM 286 OD1 ASP A 18 11.634 3.816 2.620 1.00 20.24 O ATOM 287 OD2 ASP A 18 13.105 2.986 4.027 1.00 42.23 O ATOM 0 H ASP A 18 9.401 0.217 4.409 1.00 33.14 H new ATOM 0 HA ASP A 18 9.427 2.886 3.648 1.00 45.44 H new ATOM 0 HB2 ASP A 18 11.291 1.280 4.546 1.00 52.22 H new ATOM 0 HB3 ASP A 18 11.567 0.892 2.860 1.00 52.22 H new ATOM 292 N ARG A 19 9.395 0.785 1.111 1.00 73.14 N ATOM 293 CA ARG A 19 9.182 0.686 -0.328 1.00 62.33 C ATOM 294 C ARG A 19 7.787 1.173 -0.707 1.00 13.33 C ATOM 295 O ARG A 19 7.631 2.020 -1.588 1.00 12.25 O ATOM 296 CB ARG A 19 9.373 -0.759 -0.795 1.00 44.52 C ATOM 297 CG ARG A 19 9.473 -0.902 -2.305 1.00 72.41 C ATOM 298 CD ARG A 19 9.512 -2.364 -2.724 1.00 44.30 C ATOM 299 NE ARG A 19 10.872 -2.815 -3.008 1.00 20.14 N ATOM 300 CZ ARG A 19 11.156 -3.985 -3.569 1.00 32.21 C ATOM 301 NH1 ARG A 19 10.180 -4.817 -3.905 1.00 54.13 N ATOM 302 NH2 ARG A 19 12.418 -4.325 -3.795 1.00 43.02 N ATOM 0 H ARG A 19 9.463 -0.113 1.590 1.00 73.14 H new ATOM 0 HA ARG A 19 9.917 1.322 -0.823 1.00 62.33 H new ATOM 0 HB2 ARG A 19 10.277 -1.163 -0.339 1.00 44.52 H new ATOM 0 HB3 ARG A 19 8.539 -1.361 -0.436 1.00 44.52 H new ATOM 0 HG2 ARG A 19 8.622 -0.410 -2.776 1.00 72.41 H new ATOM 0 HG3 ARG A 19 10.370 -0.396 -2.661 1.00 72.41 H new ATOM 0 HD2 ARG A 19 9.084 -2.980 -1.933 1.00 44.30 H new ATOM 0 HD3 ARG A 19 8.891 -2.504 -3.609 1.00 44.30 H new ATOM 0 HE ARG A 19 11.646 -2.198 -2.762 1.00 20.14 H new ATOM 0 HH11 ARG A 19 9.208 -4.559 -3.733 1.00 54.13 H new ATOM 0 HH12 ARG A 19 10.401 -5.715 -4.336 1.00 54.13 H new ATOM 0 HH21 ARG A 19 13.172 -3.688 -3.538 1.00 43.02 H new ATOM 0 HH22 ARG A 19 12.635 -5.224 -4.226 1.00 43.02 H new ATOM 316 N LEU A 20 6.775 0.633 -0.036 1.00 41.32 N ATOM 317 CA LEU A 20 5.392 1.013 -0.302 1.00 33.41 C ATOM 318 C LEU A 20 5.223 2.528 -0.252 1.00 23.25 C ATOM 319 O LEU A 20 4.540 3.116 -1.090 1.00 31.20 O ATOM 320 CB LEU A 20 4.457 0.350 0.711 1.00 12.25 C ATOM 321 CG LEU A 20 3.001 0.817 0.687 1.00 71.24 C ATOM 322 CD1 LEU A 20 2.353 0.472 -0.645 1.00 54.33 C ATOM 323 CD2 LEU A 20 2.222 0.196 1.837 1.00 2.23 C ATOM 0 H LEU A 20 6.886 -0.069 0.696 1.00 41.32 H new ATOM 0 HA LEU A 20 5.134 0.671 -1.304 1.00 33.41 H new ATOM 0 HB2 LEU A 20 4.475 -0.727 0.541 1.00 12.25 H new ATOM 0 HB3 LEU A 20 4.856 0.522 1.711 1.00 12.25 H new ATOM 0 HG LEU A 20 2.985 1.900 0.807 1.00 71.24 H new ATOM 0 HD11 LEU A 20 1.317 0.812 -0.645 1.00 54.33 H new ATOM 0 HD12 LEU A 20 2.896 0.964 -1.452 1.00 54.33 H new ATOM 0 HD13 LEU A 20 2.381 -0.607 -0.794 1.00 54.33 H new ATOM 0 HD21 LEU A 20 1.188 0.540 1.804 1.00 2.23 H new ATOM 0 HD22 LEU A 20 2.246 -0.890 1.748 1.00 2.23 H new ATOM 0 HD23 LEU A 20 2.673 0.493 2.784 1.00 2.23 H new ATOM 335 N LYS A 21 5.853 3.155 0.736 1.00 13.32 N ATOM 336 CA LYS A 21 5.776 4.603 0.895 1.00 24.42 C ATOM 337 C LYS A 21 6.265 5.315 -0.362 1.00 74.44 C ATOM 338 O LYS A 21 5.749 6.371 -0.729 1.00 21.14 O ATOM 339 CB LYS A 21 6.606 5.048 2.101 1.00 4.32 C ATOM 340 CG LYS A 21 6.565 6.546 2.348 1.00 51.50 C ATOM 341 CD LYS A 21 7.382 6.933 3.569 1.00 11.33 C ATOM 342 CE LYS A 21 7.668 8.427 3.598 1.00 33.15 C ATOM 343 NZ LYS A 21 9.038 8.739 3.107 1.00 4.13 N ATOM 0 H LYS A 21 6.422 2.683 1.439 1.00 13.32 H new ATOM 0 HA LYS A 21 4.732 4.871 1.060 1.00 24.42 H new ATOM 0 HB2 LYS A 21 6.245 4.532 2.990 1.00 4.32 H new ATOM 0 HB3 LYS A 21 7.641 4.741 1.952 1.00 4.32 H new ATOM 0 HG2 LYS A 21 6.947 7.071 1.472 1.00 51.50 H new ATOM 0 HG3 LYS A 21 5.532 6.865 2.485 1.00 51.50 H new ATOM 0 HD2 LYS A 21 6.845 6.647 4.473 1.00 11.33 H new ATOM 0 HD3 LYS A 21 8.322 6.381 3.569 1.00 11.33 H new ATOM 0 HE2 LYS A 21 6.934 8.949 2.984 1.00 33.15 H new ATOM 0 HE3 LYS A 21 7.554 8.799 4.616 1.00 33.15 H new ATOM 0 HZ1 LYS A 21 9.194 9.767 3.142 1.00 4.13 H new ATOM 0 HZ2 LYS A 21 9.739 8.261 3.708 1.00 4.13 H new ATOM 0 HZ3 LYS A 21 9.139 8.407 2.127 1.00 4.13 H new ATOM 357 N ARG A 22 7.260 4.729 -1.020 1.00 30.21 N ATOM 358 CA ARG A 22 7.817 5.308 -2.237 1.00 30.54 C ATOM 359 C ARG A 22 6.815 5.227 -3.385 1.00 25.40 C ATOM 360 O ARG A 22 6.856 6.031 -4.316 1.00 65.23 O ATOM 361 CB ARG A 22 9.111 4.589 -2.623 1.00 30.34 C ATOM 362 CG ARG A 22 10.292 5.525 -2.819 1.00 63.34 C ATOM 363 CD ARG A 22 11.559 4.758 -3.163 1.00 65.34 C ATOM 364 NE ARG A 22 12.001 5.015 -4.531 1.00 51.35 N ATOM 365 CZ ARG A 22 13.079 4.460 -5.073 1.00 22.53 C ATOM 366 NH1 ARG A 22 13.822 3.619 -4.365 1.00 52.24 N ATOM 367 NH2 ARG A 22 13.416 4.744 -6.324 1.00 63.43 N ATOM 0 H ARG A 22 7.697 3.854 -0.731 1.00 30.21 H new ATOM 0 HA ARG A 22 8.037 6.358 -2.043 1.00 30.54 H new ATOM 0 HB2 ARG A 22 9.358 3.863 -1.849 1.00 30.34 H new ATOM 0 HB3 ARG A 22 8.945 4.029 -3.543 1.00 30.34 H new ATOM 0 HG2 ARG A 22 10.067 6.234 -3.615 1.00 63.34 H new ATOM 0 HG3 ARG A 22 10.452 6.106 -1.911 1.00 63.34 H new ATOM 0 HD2 ARG A 22 12.351 5.037 -2.468 1.00 65.34 H new ATOM 0 HD3 ARG A 22 11.382 3.690 -3.034 1.00 65.34 H new ATOM 0 HE ARG A 22 11.451 5.657 -5.102 1.00 51.35 H new ATOM 0 HH11 ARG A 22 13.566 3.398 -3.403 1.00 52.24 H new ATOM 0 HH12 ARG A 22 14.650 3.194 -4.783 1.00 52.24 H new ATOM 0 HH21 ARG A 22 12.847 5.390 -6.871 1.00 63.43 H new ATOM 0 HH22 ARG A 22 14.244 4.317 -6.739 1.00 63.43 H new ATOM 381 N VAL A 23 5.917 4.250 -3.312 1.00 72.10 N ATOM 382 CA VAL A 23 4.904 4.064 -4.345 1.00 24.25 C ATOM 383 C VAL A 23 3.726 5.009 -4.136 1.00 24.12 C ATOM 384 O VAL A 23 3.168 5.542 -5.095 1.00 71.01 O ATOM 385 CB VAL A 23 4.387 2.613 -4.368 1.00 52.32 C ATOM 386 CG1 VAL A 23 3.485 2.388 -5.572 1.00 72.40 C ATOM 387 CG2 VAL A 23 5.550 1.633 -4.372 1.00 10.02 C ATOM 0 H VAL A 23 5.870 3.575 -2.549 1.00 72.10 H new ATOM 0 HA VAL A 23 5.380 4.288 -5.300 1.00 24.25 H new ATOM 0 HB VAL A 23 3.800 2.440 -3.466 1.00 52.32 H new ATOM 0 HG11 VAL A 23 3.129 1.358 -5.572 1.00 72.40 H new ATOM 0 HG12 VAL A 23 2.633 3.066 -5.520 1.00 72.40 H new ATOM 0 HG13 VAL A 23 4.046 2.578 -6.487 1.00 72.40 H new ATOM 0 HG21 VAL A 23 5.166 0.613 -4.388 1.00 10.02 H new ATOM 0 HG22 VAL A 23 6.166 1.803 -5.255 1.00 10.02 H new ATOM 0 HG23 VAL A 23 6.152 1.780 -3.476 1.00 10.02 H new ATOM 397 N ILE A 24 3.354 5.212 -2.877 1.00 2.34 N ATOM 398 CA ILE A 24 2.243 6.095 -2.542 1.00 64.30 C ATOM 399 C ILE A 24 2.549 7.536 -2.934 1.00 1.31 C ATOM 400 O ILE A 24 1.641 8.327 -3.189 1.00 62.34 O ATOM 401 CB ILE A 24 1.916 6.042 -1.038 1.00 73.11 C ATOM 402 CG1 ILE A 24 1.569 4.612 -0.619 1.00 73.34 C ATOM 403 CG2 ILE A 24 0.770 6.988 -0.712 1.00 73.12 C ATOM 404 CD1 ILE A 24 1.320 4.460 0.865 1.00 42.10 C ATOM 0 H ILE A 24 3.805 4.777 -2.072 1.00 2.34 H new ATOM 0 HA ILE A 24 1.379 5.743 -3.106 1.00 64.30 H new ATOM 0 HB ILE A 24 2.795 6.361 -0.479 1.00 73.11 H new ATOM 0 HG12 ILE A 24 0.682 4.288 -1.163 1.00 73.34 H new ATOM 0 HG13 ILE A 24 2.383 3.949 -0.912 1.00 73.34 H new ATOM 0 HG21 ILE A 24 0.550 6.939 0.355 1.00 73.12 H new ATOM 0 HG22 ILE A 24 1.052 8.007 -0.978 1.00 73.12 H new ATOM 0 HG23 ILE A 24 -0.115 6.697 -1.278 1.00 73.12 H new ATOM 0 HD11 ILE A 24 1.080 3.421 1.089 1.00 42.10 H new ATOM 0 HD12 ILE A 24 2.214 4.753 1.416 1.00 42.10 H new ATOM 0 HD13 ILE A 24 0.487 5.097 1.161 1.00 42.10 H new ATOM 416 N ALA A 25 3.834 7.871 -2.981 1.00 4.01 N ATOM 417 CA ALA A 25 4.261 9.216 -3.346 1.00 14.43 C ATOM 418 C ALA A 25 4.252 9.403 -4.859 1.00 42.51 C ATOM 419 O ALA A 25 4.113 10.522 -5.356 1.00 5.01 O ATOM 420 CB ALA A 25 5.646 9.502 -2.784 1.00 73.44 C ATOM 0 H ALA A 25 4.598 7.229 -2.771 1.00 4.01 H new ATOM 0 HA ALA A 25 3.554 9.924 -2.915 1.00 14.43 H new ATOM 0 HB1 ALA A 25 5.952 10.510 -3.065 1.00 73.44 H new ATOM 0 HB2 ALA A 25 5.622 9.419 -1.697 1.00 73.44 H new ATOM 0 HB3 ALA A 25 6.358 8.782 -3.187 1.00 73.44 H new ATOM 426 N LEU A 26 4.402 8.303 -5.587 1.00 61.43 N ATOM 427 CA LEU A 26 4.412 8.345 -7.045 1.00 45.45 C ATOM 428 C LEU A 26 2.998 8.223 -7.604 1.00 3.51 C ATOM 429 O LEU A 26 2.534 9.091 -8.344 1.00 1.10 O ATOM 430 CB LEU A 26 5.291 7.224 -7.602 1.00 62.20 C ATOM 431 CG LEU A 26 6.616 7.658 -8.230 1.00 1.01 C ATOM 432 CD1 LEU A 26 7.562 8.192 -7.165 1.00 73.12 C ATOM 433 CD2 LEU A 26 7.255 6.499 -8.981 1.00 45.30 C ATOM 0 H LEU A 26 4.519 7.370 -5.192 1.00 61.43 H new ATOM 0 HA LEU A 26 4.822 9.307 -7.352 1.00 45.45 H new ATOM 0 HB2 LEU A 26 5.507 6.524 -6.795 1.00 62.20 H new ATOM 0 HB3 LEU A 26 4.718 6.679 -8.352 1.00 62.20 H new ATOM 0 HG LEU A 26 6.414 8.459 -8.942 1.00 1.01 H new ATOM 0 HD11 LEU A 26 8.500 8.496 -7.630 1.00 73.12 H new ATOM 0 HD12 LEU A 26 7.107 9.051 -6.671 1.00 73.12 H new ATOM 0 HD13 LEU A 26 7.758 7.412 -6.429 1.00 73.12 H new ATOM 0 HD21 LEU A 26 8.197 6.826 -9.421 1.00 45.30 H new ATOM 0 HD22 LEU A 26 7.443 5.677 -8.290 1.00 45.30 H new ATOM 0 HD23 LEU A 26 6.583 6.162 -9.770 1.00 45.30 H new ATOM 445 N LYS A 27 2.316 7.142 -7.243 1.00 24.32 N ATOM 446 CA LYS A 27 0.953 6.907 -7.704 1.00 64.50 C ATOM 447 C LYS A 27 -0.012 7.911 -7.083 1.00 40.23 C ATOM 448 O LYS A 27 -0.846 8.495 -7.775 1.00 54.41 O ATOM 449 CB LYS A 27 0.515 5.482 -7.359 1.00 31.43 C ATOM 450 CG LYS A 27 1.495 4.416 -7.818 1.00 33.42 C ATOM 451 CD LYS A 27 1.659 4.422 -9.328 1.00 53.44 C ATOM 452 CE LYS A 27 3.023 4.955 -9.739 1.00 22.15 C ATOM 453 NZ LYS A 27 3.506 4.330 -11.001 1.00 21.42 N ATOM 0 H LYS A 27 2.685 6.414 -6.632 1.00 24.32 H new ATOM 0 HA LYS A 27 0.935 7.034 -8.786 1.00 64.50 H new ATOM 0 HB2 LYS A 27 0.384 5.402 -6.280 1.00 31.43 H new ATOM 0 HB3 LYS A 27 -0.457 5.290 -7.813 1.00 31.43 H new ATOM 0 HG2 LYS A 27 2.463 4.583 -7.345 1.00 33.42 H new ATOM 0 HG3 LYS A 27 1.146 3.436 -7.493 1.00 33.42 H new ATOM 0 HD2 LYS A 27 1.532 3.410 -9.713 1.00 53.44 H new ATOM 0 HD3 LYS A 27 0.877 5.035 -9.777 1.00 53.44 H new ATOM 0 HE2 LYS A 27 2.967 6.036 -9.868 1.00 22.15 H new ATOM 0 HE3 LYS A 27 3.742 4.766 -8.942 1.00 22.15 H new ATOM 0 HZ1 LYS A 27 4.438 4.720 -11.247 1.00 21.42 H new ATOM 0 HZ2 LYS A 27 3.584 3.301 -10.871 1.00 21.42 H new ATOM 0 HZ3 LYS A 27 2.833 4.532 -11.768 1.00 21.42 H new ATOM 467 N LYS A 28 0.108 8.109 -5.775 1.00 13.21 N ATOM 468 CA LYS A 28 -0.752 9.045 -5.060 1.00 40.44 C ATOM 469 C LYS A 28 -2.223 8.701 -5.269 1.00 32.45 C ATOM 470 O LYS A 28 -2.948 9.380 -5.996 1.00 10.13 O ATOM 471 CB LYS A 28 -0.482 10.477 -5.529 1.00 4.15 C ATOM 472 CG LYS A 28 0.581 11.193 -4.713 1.00 14.44 C ATOM 473 CD LYS A 28 0.383 12.700 -4.740 1.00 62.21 C ATOM 474 CE LYS A 28 -0.591 13.154 -3.664 1.00 40.10 C ATOM 475 NZ LYS A 28 -0.617 14.637 -3.530 1.00 34.10 N ATOM 0 H LYS A 28 0.793 7.633 -5.188 1.00 13.21 H new ATOM 0 HA LYS A 28 -0.526 8.967 -3.997 1.00 40.44 H new ATOM 0 HB2 LYS A 28 -0.173 10.456 -6.574 1.00 4.15 H new ATOM 0 HB3 LYS A 28 -1.410 11.047 -5.482 1.00 4.15 H new ATOM 0 HG2 LYS A 28 0.550 10.839 -3.682 1.00 14.44 H new ATOM 0 HG3 LYS A 28 1.568 10.948 -5.104 1.00 14.44 H new ATOM 0 HD2 LYS A 28 1.343 13.197 -4.596 1.00 62.21 H new ATOM 0 HD3 LYS A 28 0.011 13.002 -5.719 1.00 62.21 H new ATOM 0 HE2 LYS A 28 -1.591 12.793 -3.904 1.00 40.10 H new ATOM 0 HE3 LYS A 28 -0.312 12.708 -2.710 1.00 40.10 H new ATOM 0 HZ1 LYS A 28 -1.293 14.907 -2.787 1.00 34.10 H new ATOM 0 HZ2 LYS A 28 0.332 14.979 -3.276 1.00 34.10 H new ATOM 0 HZ3 LYS A 28 -0.908 15.062 -4.433 1.00 34.10 H new ATOM 489 N PRO A 29 -2.677 7.621 -4.615 1.00 31.12 N ATOM 490 CA PRO A 29 -4.066 7.163 -4.711 1.00 54.22 C ATOM 491 C PRO A 29 -5.039 8.112 -4.019 1.00 3.20 C ATOM 492 O PRO A 29 -4.626 9.057 -3.346 1.00 31.41 O ATOM 493 CB PRO A 29 -4.044 5.808 -3.999 1.00 44.24 C ATOM 494 CG PRO A 29 -2.894 5.895 -3.056 1.00 11.32 C ATOM 495 CD PRO A 29 -1.869 6.764 -3.731 1.00 11.11 C ATOM 0 HA PRO A 29 -4.406 7.111 -5.745 1.00 54.22 H new ATOM 0 HB2 PRO A 29 -4.978 5.624 -3.468 1.00 44.24 H new ATOM 0 HB3 PRO A 29 -3.914 4.990 -4.708 1.00 44.24 H new ATOM 0 HG2 PRO A 29 -3.203 6.324 -2.103 1.00 11.32 H new ATOM 0 HG3 PRO A 29 -2.488 4.906 -2.844 1.00 11.32 H new ATOM 0 HD2 PRO A 29 -1.303 7.352 -3.009 1.00 11.11 H new ATOM 0 HD3 PRO A 29 -1.148 6.172 -4.295 1.00 11.11 H new ATOM 503 N SER A 30 -6.332 7.855 -4.189 1.00 23.34 N ATOM 504 CA SER A 30 -7.363 8.689 -3.582 1.00 70.45 C ATOM 505 C SER A 30 -8.357 7.838 -2.797 1.00 52.34 C ATOM 506 O SER A 30 -9.570 7.992 -2.939 1.00 41.11 O ATOM 507 CB SER A 30 -8.098 9.490 -4.658 1.00 52.15 C ATOM 508 OG SER A 30 -7.186 10.196 -5.482 1.00 24.54 O ATOM 0 H SER A 30 -6.691 7.076 -4.742 1.00 23.34 H new ATOM 0 HA SER A 30 -6.878 9.380 -2.892 1.00 70.45 H new ATOM 0 HB2 SER A 30 -8.699 8.817 -5.269 1.00 52.15 H new ATOM 0 HB3 SER A 30 -8.786 10.192 -4.187 1.00 52.15 H new ATOM 0 HG SER A 30 -7.681 10.698 -6.162 1.00 24.54 H new ATOM 514 N ALA A 31 -7.834 6.941 -1.969 1.00 64.51 N ATOM 515 CA ALA A 31 -8.674 6.067 -1.160 1.00 24.34 C ATOM 516 C ALA A 31 -9.687 5.324 -2.024 1.00 51.41 C ATOM 517 O ALA A 31 -10.856 5.705 -2.092 1.00 62.22 O ATOM 518 CB ALA A 31 -9.385 6.870 -0.081 1.00 20.44 C ATOM 0 H ALA A 31 -6.832 6.800 -1.841 1.00 64.51 H new ATOM 0 HA ALA A 31 -8.032 5.327 -0.683 1.00 24.34 H new ATOM 0 HB1 ALA A 31 -10.009 6.205 0.516 1.00 20.44 H new ATOM 0 HB2 ALA A 31 -8.647 7.349 0.562 1.00 20.44 H new ATOM 0 HB3 ALA A 31 -10.009 7.632 -0.547 1.00 20.44 H new ATOM 524 N SER A 32 -9.232 4.264 -2.684 1.00 4.14 N ATOM 525 CA SER A 32 -10.098 3.471 -3.548 1.00 10.13 C ATOM 526 C SER A 32 -9.402 2.184 -3.981 1.00 53.32 C ATOM 527 O SER A 32 -8.215 2.187 -4.306 1.00 62.20 O ATOM 528 CB SER A 32 -10.507 4.283 -4.778 1.00 71.45 C ATOM 529 OG SER A 32 -11.852 4.020 -5.139 1.00 31.42 O ATOM 0 H SER A 32 -8.268 3.934 -2.637 1.00 4.14 H new ATOM 0 HA SER A 32 -10.992 3.207 -2.983 1.00 10.13 H new ATOM 0 HB2 SER A 32 -10.384 5.346 -4.573 1.00 71.45 H new ATOM 0 HB3 SER A 32 -9.849 4.041 -5.613 1.00 71.45 H new ATOM 0 HG SER A 32 -12.089 4.552 -5.927 1.00 31.42 H new ATOM 535 N ASP A 33 -10.151 1.087 -3.983 1.00 65.33 N ATOM 536 CA ASP A 33 -9.608 -0.208 -4.377 1.00 65.15 C ATOM 537 C ASP A 33 -9.009 -0.142 -5.779 1.00 62.31 C ATOM 538 O ASP A 33 -7.876 -0.569 -6.002 1.00 34.54 O ATOM 539 CB ASP A 33 -10.698 -1.280 -4.325 1.00 4.42 C ATOM 540 CG ASP A 33 -10.962 -1.768 -2.914 1.00 41.21 C ATOM 541 OD1 ASP A 33 -11.276 -0.928 -2.045 1.00 55.13 O ATOM 542 OD2 ASP A 33 -10.853 -2.990 -2.678 1.00 53.45 O ATOM 0 H ASP A 33 -11.135 1.068 -3.716 1.00 65.33 H new ATOM 0 HA ASP A 33 -8.817 -0.471 -3.675 1.00 65.15 H new ATOM 0 HB2 ASP A 33 -11.620 -0.878 -4.746 1.00 4.42 H new ATOM 0 HB3 ASP A 33 -10.404 -2.124 -4.949 1.00 4.42 H new ATOM 547 N ALA A 34 -9.778 0.395 -6.721 1.00 24.32 N ATOM 548 CA ALA A 34 -9.323 0.517 -8.100 1.00 41.12 C ATOM 549 C ALA A 34 -7.985 1.244 -8.175 1.00 4.14 C ATOM 550 O ALA A 34 -7.084 0.833 -8.907 1.00 11.40 O ATOM 551 CB ALA A 34 -10.367 1.242 -8.938 1.00 25.54 C ATOM 0 H ALA A 34 -10.719 0.752 -6.554 1.00 24.32 H new ATOM 0 HA ALA A 34 -9.184 -0.487 -8.500 1.00 41.12 H new ATOM 0 HB1 ALA A 34 -10.014 1.326 -9.966 1.00 25.54 H new ATOM 0 HB2 ALA A 34 -11.301 0.681 -8.920 1.00 25.54 H new ATOM 0 HB3 ALA A 34 -10.534 2.238 -8.529 1.00 25.54 H new ATOM 557 N ASP A 35 -7.861 2.326 -7.413 1.00 71.33 N ATOM 558 CA ASP A 35 -6.632 3.110 -7.393 1.00 2.02 C ATOM 559 C ASP A 35 -5.506 2.338 -6.711 1.00 51.43 C ATOM 560 O ASP A 35 -4.373 2.320 -7.193 1.00 33.14 O ATOM 561 CB ASP A 35 -6.863 4.441 -6.675 1.00 25.44 C ATOM 562 CG ASP A 35 -6.590 5.635 -7.567 1.00 41.23 C ATOM 563 OD1 ASP A 35 -5.402 5.933 -7.814 1.00 12.42 O ATOM 564 OD2 ASP A 35 -7.564 6.271 -8.020 1.00 51.52 O ATOM 0 H ASP A 35 -8.597 2.680 -6.801 1.00 71.33 H new ATOM 0 HA ASP A 35 -6.339 3.308 -8.424 1.00 2.02 H new ATOM 0 HB2 ASP A 35 -7.892 4.485 -6.319 1.00 25.44 H new ATOM 0 HB3 ASP A 35 -6.220 4.493 -5.796 1.00 25.44 H new ATOM 569 N TRP A 36 -5.826 1.704 -5.589 1.00 42.31 N ATOM 570 CA TRP A 36 -4.841 0.932 -4.841 1.00 24.14 C ATOM 571 C TRP A 36 -4.301 -0.221 -5.680 1.00 10.01 C ATOM 572 O TRP A 36 -3.186 -0.695 -5.459 1.00 41.22 O ATOM 573 CB TRP A 36 -5.459 0.393 -3.549 1.00 45.43 C ATOM 574 CG TRP A 36 -5.243 1.291 -2.368 1.00 71.14 C ATOM 575 CD1 TRP A 36 -6.172 2.092 -1.767 1.00 61.35 C ATOM 576 CD2 TRP A 36 -4.021 1.480 -1.647 1.00 63.14 C ATOM 577 NE1 TRP A 36 -5.600 2.767 -0.716 1.00 54.43 N ATOM 578 CE2 TRP A 36 -4.282 2.409 -0.621 1.00 62.11 C ATOM 579 CE3 TRP A 36 -2.732 0.954 -1.767 1.00 62.44 C ATOM 580 CZ2 TRP A 36 -3.301 2.821 0.276 1.00 5.44 C ATOM 581 CZ3 TRP A 36 -1.759 1.364 -0.876 1.00 40.31 C ATOM 582 CH2 TRP A 36 -2.047 2.290 0.136 1.00 74.05 C ATOM 0 H TRP A 36 -6.759 1.709 -5.177 1.00 42.31 H new ATOM 0 HA TRP A 36 -4.012 1.594 -4.591 1.00 24.14 H new ATOM 0 HB2 TRP A 36 -6.529 0.252 -3.698 1.00 45.43 H new ATOM 0 HB3 TRP A 36 -5.035 -0.588 -3.333 1.00 45.43 H new ATOM 0 HD1 TRP A 36 -7.204 2.181 -2.073 1.00 61.35 H new ATOM 0 HE1 TRP A 36 -6.080 3.428 -0.105 1.00 54.43 H new ATOM 0 HE3 TRP A 36 -2.500 0.239 -2.543 1.00 62.44 H new ATOM 0 HZ2 TRP A 36 -3.521 3.535 1.056 1.00 5.44 H new ATOM 0 HZ3 TRP A 36 -0.759 0.964 -0.961 1.00 40.31 H new ATOM 0 HH2 TRP A 36 -1.265 2.590 0.818 1.00 74.05 H new ATOM 593 N THR A 37 -5.099 -0.669 -6.645 1.00 24.35 N ATOM 594 CA THR A 37 -4.701 -1.767 -7.516 1.00 60.53 C ATOM 595 C THR A 37 -3.368 -1.475 -8.196 1.00 55.24 C ATOM 596 O THR A 37 -2.635 -2.392 -8.565 1.00 12.25 O ATOM 597 CB THR A 37 -5.766 -2.042 -8.595 1.00 64.11 C ATOM 598 OG1 THR A 37 -7.041 -2.259 -7.981 1.00 2.11 O ATOM 599 CG2 THR A 37 -5.387 -3.255 -9.432 1.00 55.32 C ATOM 0 H THR A 37 -6.024 -0.288 -6.842 1.00 24.35 H new ATOM 0 HA THR A 37 -4.597 -2.649 -6.885 1.00 60.53 H new ATOM 0 HB THR A 37 -5.822 -1.172 -9.249 1.00 64.11 H new ATOM 0 HG1 THR A 37 -7.265 -1.493 -7.413 1.00 2.11 H new ATOM 0 HG21 THR A 37 -6.153 -3.430 -10.187 1.00 55.32 H new ATOM 0 HG22 THR A 37 -4.430 -3.075 -9.921 1.00 55.32 H new ATOM 0 HG23 THR A 37 -5.306 -4.131 -8.788 1.00 55.32 H new ATOM 607 N GLU A 38 -3.061 -0.192 -8.359 1.00 55.41 N ATOM 608 CA GLU A 38 -1.816 0.220 -8.996 1.00 1.34 C ATOM 609 C GLU A 38 -0.640 0.075 -8.034 1.00 43.32 C ATOM 610 O GLU A 38 0.315 -0.652 -8.308 1.00 73.34 O ATOM 611 CB GLU A 38 -1.919 1.669 -9.478 1.00 63.33 C ATOM 612 CG GLU A 38 -1.034 1.976 -10.675 1.00 24.24 C ATOM 613 CD GLU A 38 -1.789 1.923 -11.988 1.00 71.53 C ATOM 614 OE1 GLU A 38 -2.001 0.807 -12.507 1.00 30.53 O ATOM 615 OE2 GLU A 38 -2.169 2.998 -12.498 1.00 24.14 O ATOM 0 H GLU A 38 -3.657 0.579 -8.059 1.00 55.41 H new ATOM 0 HA GLU A 38 -1.644 -0.429 -9.854 1.00 1.34 H new ATOM 0 HB2 GLU A 38 -2.955 1.884 -9.738 1.00 63.33 H new ATOM 0 HB3 GLU A 38 -1.651 2.336 -8.658 1.00 63.33 H new ATOM 0 HG2 GLU A 38 -0.595 2.966 -10.553 1.00 24.24 H new ATOM 0 HG3 GLU A 38 -0.210 1.263 -10.705 1.00 24.24 H new ATOM 622 N VAL A 39 -0.716 0.774 -6.906 1.00 4.10 N ATOM 623 CA VAL A 39 0.341 0.724 -5.903 1.00 24.30 C ATOM 624 C VAL A 39 0.598 -0.708 -5.447 1.00 65.10 C ATOM 625 O VAL A 39 1.746 -1.115 -5.258 1.00 13.44 O ATOM 626 CB VAL A 39 -0.008 1.587 -4.676 1.00 23.21 C ATOM 627 CG1 VAL A 39 1.097 1.505 -3.634 1.00 4.32 C ATOM 628 CG2 VAL A 39 -0.254 3.029 -5.092 1.00 40.02 C ATOM 0 H VAL A 39 -1.499 1.382 -6.664 1.00 4.10 H new ATOM 0 HA VAL A 39 1.242 1.120 -6.372 1.00 24.30 H new ATOM 0 HB VAL A 39 -0.924 1.200 -4.230 1.00 23.21 H new ATOM 0 HG11 VAL A 39 0.833 2.121 -2.774 1.00 4.32 H new ATOM 0 HG12 VAL A 39 1.220 0.470 -3.315 1.00 4.32 H new ATOM 0 HG13 VAL A 39 2.031 1.865 -4.065 1.00 4.32 H new ATOM 0 HG21 VAL A 39 -0.499 3.625 -4.213 1.00 40.02 H new ATOM 0 HG22 VAL A 39 0.643 3.430 -5.563 1.00 40.02 H new ATOM 0 HG23 VAL A 39 -1.083 3.067 -5.799 1.00 40.02 H new ATOM 638 N LEU A 40 -0.476 -1.469 -5.273 1.00 31.43 N ATOM 639 CA LEU A 40 -0.368 -2.858 -4.839 1.00 63.11 C ATOM 640 C LEU A 40 0.191 -3.735 -5.955 1.00 41.01 C ATOM 641 O LEU A 40 0.689 -4.833 -5.705 1.00 3.30 O ATOM 642 CB LEU A 40 -1.735 -3.384 -4.398 1.00 40.53 C ATOM 643 CG LEU A 40 -1.872 -4.904 -4.307 1.00 53.30 C ATOM 644 CD1 LEU A 40 -1.059 -5.444 -3.141 1.00 72.10 C ATOM 645 CD2 LEU A 40 -3.335 -5.300 -4.169 1.00 11.35 C ATOM 0 H LEU A 40 -1.432 -1.148 -5.426 1.00 31.43 H new ATOM 0 HA LEU A 40 0.319 -2.896 -3.993 1.00 63.11 H new ATOM 0 HB2 LEU A 40 -1.968 -2.959 -3.421 1.00 40.53 H new ATOM 0 HB3 LEU A 40 -2.487 -3.013 -5.094 1.00 40.53 H new ATOM 0 HG LEU A 40 -1.483 -5.341 -5.227 1.00 53.30 H new ATOM 0 HD11 LEU A 40 -1.169 -6.527 -3.092 1.00 72.10 H new ATOM 0 HD12 LEU A 40 -0.008 -5.192 -3.282 1.00 72.10 H new ATOM 0 HD13 LEU A 40 -1.417 -5.001 -2.212 1.00 72.10 H new ATOM 0 HD21 LEU A 40 -3.414 -6.385 -4.106 1.00 11.35 H new ATOM 0 HD22 LEU A 40 -3.749 -4.853 -3.265 1.00 11.35 H new ATOM 0 HD23 LEU A 40 -3.891 -4.946 -5.037 1.00 11.35 H new ATOM 657 N ARG A 41 0.107 -3.242 -7.186 1.00 74.14 N ATOM 658 CA ARG A 41 0.605 -3.980 -8.341 1.00 32.33 C ATOM 659 C ARG A 41 2.111 -4.200 -8.237 1.00 2.02 C ATOM 660 O ARG A 41 2.646 -5.173 -8.771 1.00 10.41 O ATOM 661 CB ARG A 41 0.276 -3.231 -9.633 1.00 11.40 C ATOM 662 CG ARG A 41 -0.184 -4.137 -10.763 1.00 35.33 C ATOM 663 CD ARG A 41 0.074 -3.508 -12.123 1.00 13.33 C ATOM 664 NE ARG A 41 -0.259 -4.415 -13.218 1.00 13.32 N ATOM 665 CZ ARG A 41 -0.393 -4.024 -14.480 1.00 73.34 C ATOM 666 NH1 ARG A 41 -0.223 -2.750 -14.805 1.00 70.25 N ATOM 667 NH2 ARG A 41 -0.698 -4.909 -15.421 1.00 63.30 N ATOM 0 H ARG A 41 -0.301 -2.334 -7.410 1.00 74.14 H new ATOM 0 HA ARG A 41 0.113 -4.953 -8.358 1.00 32.33 H new ATOM 0 HB2 ARG A 41 -0.502 -2.496 -9.428 1.00 11.40 H new ATOM 0 HB3 ARG A 41 1.158 -2.679 -9.958 1.00 11.40 H new ATOM 0 HG2 ARG A 41 0.336 -5.093 -10.699 1.00 35.33 H new ATOM 0 HG3 ARG A 41 -1.248 -4.345 -10.653 1.00 35.33 H new ATOM 0 HD2 ARG A 41 -0.514 -2.595 -12.217 1.00 13.33 H new ATOM 0 HD3 ARG A 41 1.123 -3.221 -12.196 1.00 13.33 H new ATOM 0 HE ARG A 41 -0.396 -5.402 -13.002 1.00 13.32 H new ATOM 0 HH11 ARG A 41 0.011 -2.067 -14.085 1.00 70.25 H new ATOM 0 HH12 ARG A 41 -0.327 -2.453 -15.775 1.00 70.25 H new ATOM 0 HH21 ARG A 41 -0.830 -5.890 -15.175 1.00 63.30 H new ATOM 0 HH22 ARG A 41 -0.801 -4.608 -16.390 1.00 63.30 H new ATOM 681 N LEU A 42 2.790 -3.290 -7.547 1.00 21.33 N ATOM 682 CA LEU A 42 4.236 -3.384 -7.373 1.00 15.22 C ATOM 683 C LEU A 42 4.585 -4.289 -6.196 1.00 70.42 C ATOM 684 O LEU A 42 5.324 -5.263 -6.346 1.00 64.15 O ATOM 685 CB LEU A 42 4.834 -1.993 -7.156 1.00 11.23 C ATOM 686 CG LEU A 42 4.541 -0.959 -8.244 1.00 3.04 C ATOM 687 CD1 LEU A 42 5.019 0.419 -7.813 1.00 15.24 C ATOM 688 CD2 LEU A 42 5.196 -1.366 -9.556 1.00 12.22 C ATOM 0 H LEU A 42 2.363 -2.479 -7.099 1.00 21.33 H new ATOM 0 HA LEU A 42 4.659 -3.818 -8.279 1.00 15.22 H new ATOM 0 HB2 LEU A 42 4.466 -1.605 -6.206 1.00 11.23 H new ATOM 0 HB3 LEU A 42 5.915 -2.095 -7.061 1.00 11.23 H new ATOM 0 HG LEU A 42 3.463 -0.916 -8.397 1.00 3.04 H new ATOM 0 HD11 LEU A 42 4.802 1.142 -8.600 1.00 15.24 H new ATOM 0 HD12 LEU A 42 4.504 0.713 -6.898 1.00 15.24 H new ATOM 0 HD13 LEU A 42 6.093 0.391 -7.632 1.00 15.24 H new ATOM 0 HD21 LEU A 42 4.977 -0.619 -10.319 1.00 12.22 H new ATOM 0 HD22 LEU A 42 6.275 -1.438 -9.417 1.00 12.22 H new ATOM 0 HD23 LEU A 42 4.806 -2.333 -9.873 1.00 12.22 H new ATOM 700 N LEU A 43 4.047 -3.964 -5.026 1.00 3.01 N ATOM 701 CA LEU A 43 4.300 -4.749 -3.823 1.00 20.51 C ATOM 702 C LEU A 43 3.707 -6.149 -3.952 1.00 24.02 C ATOM 703 O LEU A 43 4.032 -7.045 -3.173 1.00 73.24 O ATOM 704 CB LEU A 43 3.713 -4.046 -2.598 1.00 4.21 C ATOM 705 CG LEU A 43 4.644 -3.910 -1.392 1.00 32.40 C ATOM 706 CD1 LEU A 43 3.900 -3.310 -0.209 1.00 44.41 C ATOM 707 CD2 LEU A 43 5.236 -5.262 -1.021 1.00 64.02 C ATOM 0 H LEU A 43 3.433 -3.162 -4.885 1.00 3.01 H new ATOM 0 HA LEU A 43 5.379 -4.841 -3.699 1.00 20.51 H new ATOM 0 HB2 LEU A 43 3.390 -3.049 -2.896 1.00 4.21 H new ATOM 0 HB3 LEU A 43 2.822 -4.590 -2.284 1.00 4.21 H new ATOM 0 HG LEU A 43 5.460 -3.239 -1.660 1.00 32.40 H new ATOM 0 HD11 LEU A 43 4.578 -3.221 0.640 1.00 44.41 H new ATOM 0 HD12 LEU A 43 3.524 -2.323 -0.478 1.00 44.41 H new ATOM 0 HD13 LEU A 43 3.064 -3.956 0.061 1.00 44.41 H new ATOM 0 HD21 LEU A 43 5.896 -5.147 -0.161 1.00 64.02 H new ATOM 0 HD22 LEU A 43 4.432 -5.955 -0.771 1.00 64.02 H new ATOM 0 HD23 LEU A 43 5.804 -5.654 -1.864 1.00 64.02 H new ATOM 719 N ALA A 44 2.839 -6.329 -4.941 1.00 73.33 N ATOM 720 CA ALA A 44 2.204 -7.621 -5.175 1.00 43.41 C ATOM 721 C ALA A 44 3.243 -8.732 -5.276 1.00 61.41 C ATOM 722 O ALA A 44 2.959 -9.891 -4.972 1.00 62.34 O ATOM 723 CB ALA A 44 1.357 -7.571 -6.438 1.00 34.33 C ATOM 0 H ALA A 44 2.559 -5.597 -5.594 1.00 73.33 H new ATOM 0 HA ALA A 44 1.557 -7.840 -4.325 1.00 43.41 H new ATOM 0 HB1 ALA A 44 0.889 -8.542 -6.601 1.00 34.33 H new ATOM 0 HB2 ALA A 44 0.585 -6.810 -6.328 1.00 34.33 H new ATOM 0 HB3 ALA A 44 1.990 -7.326 -7.291 1.00 34.33 H new ATOM 729 N LYS A 45 4.448 -8.373 -5.705 1.00 50.33 N ATOM 730 CA LYS A 45 5.531 -9.339 -5.846 1.00 74.24 C ATOM 731 C LYS A 45 5.782 -10.070 -4.531 1.00 44.32 C ATOM 732 O LYS A 45 6.299 -11.186 -4.521 1.00 21.41 O ATOM 733 CB LYS A 45 6.811 -8.638 -6.306 1.00 70.30 C ATOM 734 CG LYS A 45 6.855 -8.371 -7.801 1.00 23.44 C ATOM 735 CD LYS A 45 8.135 -7.657 -8.202 1.00 21.31 C ATOM 736 CE LYS A 45 8.217 -6.271 -7.582 1.00 44.30 C ATOM 737 NZ LYS A 45 9.330 -5.469 -8.163 1.00 11.24 N ATOM 0 H LYS A 45 4.700 -7.418 -5.962 1.00 50.33 H new ATOM 0 HA LYS A 45 5.236 -10.071 -6.598 1.00 74.24 H new ATOM 0 HB2 LYS A 45 6.909 -7.692 -5.773 1.00 70.30 H new ATOM 0 HB3 LYS A 45 7.670 -9.250 -6.029 1.00 70.30 H new ATOM 0 HG2 LYS A 45 6.778 -9.314 -8.342 1.00 23.44 H new ATOM 0 HG3 LYS A 45 5.995 -7.767 -8.089 1.00 23.44 H new ATOM 0 HD2 LYS A 45 8.996 -8.248 -7.890 1.00 21.31 H new ATOM 0 HD3 LYS A 45 8.182 -7.574 -9.288 1.00 21.31 H new ATOM 0 HE2 LYS A 45 7.273 -5.748 -7.736 1.00 44.30 H new ATOM 0 HE3 LYS A 45 8.359 -6.363 -6.505 1.00 44.30 H new ATOM 0 HZ1 LYS A 45 9.353 -4.531 -7.715 1.00 11.24 H new ATOM 0 HZ2 LYS A 45 10.233 -5.956 -7.994 1.00 11.24 H new ATOM 0 HZ3 LYS A 45 9.182 -5.360 -9.187 1.00 11.24 H new ATOM 751 N GLU A 46 5.413 -9.432 -3.425 1.00 33.11 N ATOM 752 CA GLU A 46 5.599 -10.023 -2.105 1.00 33.20 C ATOM 753 C GLU A 46 4.328 -10.730 -1.642 1.00 24.44 C ATOM 754 O GLU A 46 4.090 -10.881 -0.444 1.00 64.20 O ATOM 755 CB GLU A 46 5.996 -8.948 -1.091 1.00 55.24 C ATOM 756 CG GLU A 46 7.300 -8.245 -1.429 1.00 32.23 C ATOM 757 CD GLU A 46 8.502 -9.164 -1.324 1.00 15.03 C ATOM 758 OE1 GLU A 46 8.647 -9.833 -0.279 1.00 14.10 O ATOM 759 OE2 GLU A 46 9.297 -9.214 -2.285 1.00 74.22 O ATOM 0 H GLU A 46 4.984 -8.507 -3.417 1.00 33.11 H new ATOM 0 HA GLU A 46 6.400 -10.759 -2.174 1.00 33.20 H new ATOM 0 HB2 GLU A 46 5.199 -8.207 -1.029 1.00 55.24 H new ATOM 0 HB3 GLU A 46 6.084 -9.405 -0.105 1.00 55.24 H new ATOM 0 HG2 GLU A 46 7.241 -7.844 -2.441 1.00 32.23 H new ATOM 0 HG3 GLU A 46 7.436 -7.397 -0.758 1.00 32.23 H new ATOM 766 N GLY A 47 3.515 -11.162 -2.601 1.00 14.24 N ATOM 767 CA GLY A 47 2.278 -11.847 -2.272 1.00 24.11 C ATOM 768 C GLY A 47 1.431 -11.072 -1.283 1.00 2.25 C ATOM 769 O GLY A 47 0.973 -11.622 -0.281 1.00 72.22 O ATOM 0 H GLY A 47 3.691 -11.050 -3.600 1.00 14.24 H new ATOM 0 HA2 GLY A 47 1.705 -12.013 -3.184 1.00 24.11 H new ATOM 0 HA3 GLY A 47 2.509 -12.828 -1.857 1.00 24.11 H new ATOM 773 N VAL A 48 1.223 -9.789 -1.561 1.00 42.15 N ATOM 774 CA VAL A 48 0.426 -8.936 -0.688 1.00 71.01 C ATOM 775 C VAL A 48 -1.063 -9.219 -0.854 1.00 0.32 C ATOM 776 O VAL A 48 -1.530 -9.519 -1.952 1.00 74.34 O ATOM 777 CB VAL A 48 0.688 -7.444 -0.968 1.00 64.41 C ATOM 778 CG1 VAL A 48 -0.181 -6.572 -0.075 1.00 62.21 C ATOM 779 CG2 VAL A 48 2.162 -7.118 -0.775 1.00 54.33 C ATOM 0 H VAL A 48 1.596 -9.317 -2.385 1.00 42.15 H new ATOM 0 HA VAL A 48 0.725 -9.163 0.335 1.00 71.01 H new ATOM 0 HB VAL A 48 0.425 -7.235 -2.005 1.00 64.41 H new ATOM 0 HG11 VAL A 48 0.018 -5.522 -0.287 1.00 62.21 H new ATOM 0 HG12 VAL A 48 -1.232 -6.788 -0.267 1.00 62.21 H new ATOM 0 HG13 VAL A 48 0.047 -6.780 0.970 1.00 62.21 H new ATOM 0 HG21 VAL A 48 2.330 -6.060 -0.977 1.00 54.33 H new ATOM 0 HG22 VAL A 48 2.453 -7.342 0.251 1.00 54.33 H new ATOM 0 HG23 VAL A 48 2.760 -7.718 -1.461 1.00 54.33 H new ATOM 789 N VAL A 49 -1.804 -9.120 0.245 1.00 15.20 N ATOM 790 CA VAL A 49 -3.242 -9.363 0.222 1.00 62.12 C ATOM 791 C VAL A 49 -3.957 -8.349 -0.664 1.00 64.12 C ATOM 792 O VAL A 49 -3.346 -7.400 -1.155 1.00 31.04 O ATOM 793 CB VAL A 49 -3.844 -9.305 1.638 1.00 22.14 C ATOM 794 CG1 VAL A 49 -3.427 -10.524 2.446 1.00 22.53 C ATOM 795 CG2 VAL A 49 -3.428 -8.022 2.341 1.00 1.34 C ATOM 0 H VAL A 49 -1.433 -8.873 1.162 1.00 15.20 H new ATOM 0 HA VAL A 49 -3.387 -10.363 -0.186 1.00 62.12 H new ATOM 0 HB VAL A 49 -4.931 -9.310 1.552 1.00 22.14 H new ATOM 0 HG11 VAL A 49 -3.862 -10.465 3.444 1.00 22.53 H new ATOM 0 HG12 VAL A 49 -3.779 -11.428 1.949 1.00 22.53 H new ATOM 0 HG13 VAL A 49 -2.340 -10.554 2.525 1.00 22.53 H new ATOM 0 HG21 VAL A 49 -3.862 -7.997 3.340 1.00 1.34 H new ATOM 0 HG22 VAL A 49 -2.341 -7.984 2.417 1.00 1.34 H new ATOM 0 HG23 VAL A 49 -3.782 -7.163 1.770 1.00 1.34 H new ATOM 805 N GLU A 50 -5.254 -8.557 -0.864 1.00 73.35 N ATOM 806 CA GLU A 50 -6.052 -7.661 -1.692 1.00 52.54 C ATOM 807 C GLU A 50 -5.831 -6.206 -1.288 1.00 50.21 C ATOM 808 O GLU A 50 -5.416 -5.902 -0.170 1.00 24.24 O ATOM 809 CB GLU A 50 -7.537 -8.012 -1.580 1.00 30.52 C ATOM 810 CG GLU A 50 -7.985 -8.313 -0.159 1.00 54.14 C ATOM 811 CD GLU A 50 -8.095 -9.800 0.116 1.00 62.04 C ATOM 812 OE1 GLU A 50 -8.556 -10.536 -0.782 1.00 30.23 O ATOM 813 OE2 GLU A 50 -7.720 -10.228 1.227 1.00 10.43 O ATOM 0 H GLU A 50 -5.774 -9.338 -0.464 1.00 73.35 H new ATOM 0 HA GLU A 50 -5.734 -7.786 -2.727 1.00 52.54 H new ATOM 0 HB2 GLU A 50 -8.128 -7.184 -1.971 1.00 30.52 H new ATOM 0 HB3 GLU A 50 -7.746 -8.877 -2.209 1.00 30.52 H new ATOM 0 HG2 GLU A 50 -7.278 -7.869 0.542 1.00 54.14 H new ATOM 0 HG3 GLU A 50 -8.951 -7.842 0.021 1.00 54.14 H new ATOM 820 N PRO A 51 -6.114 -5.284 -2.220 1.00 14.51 N ATOM 821 CA PRO A 51 -5.954 -3.845 -1.985 1.00 34.53 C ATOM 822 C PRO A 51 -6.979 -3.302 -0.995 1.00 33.30 C ATOM 823 O PRO A 51 -6.701 -2.359 -0.256 1.00 13.15 O ATOM 824 CB PRO A 51 -6.173 -3.233 -3.371 1.00 25.05 C ATOM 825 CG PRO A 51 -7.021 -4.222 -4.092 1.00 71.05 C ATOM 826 CD PRO A 51 -6.613 -5.574 -3.575 1.00 15.44 C ATOM 0 HA PRO A 51 -4.984 -3.609 -1.548 1.00 34.53 H new ATOM 0 HB2 PRO A 51 -6.667 -2.264 -3.302 1.00 25.05 H new ATOM 0 HB3 PRO A 51 -5.226 -3.073 -3.887 1.00 25.05 H new ATOM 0 HG2 PRO A 51 -8.079 -4.037 -3.907 1.00 71.05 H new ATOM 0 HG3 PRO A 51 -6.869 -4.154 -5.169 1.00 71.05 H new ATOM 0 HD2 PRO A 51 -7.454 -6.267 -3.554 1.00 15.44 H new ATOM 0 HD3 PRO A 51 -5.842 -6.027 -4.199 1.00 15.44 H new ATOM 834 N GLU A 52 -8.164 -3.905 -0.987 1.00 14.42 N ATOM 835 CA GLU A 52 -9.230 -3.480 -0.087 1.00 53.41 C ATOM 836 C GLU A 52 -8.732 -3.413 1.354 1.00 40.13 C ATOM 837 O GLU A 52 -9.148 -2.551 2.127 1.00 15.43 O ATOM 838 CB GLU A 52 -10.421 -4.436 -0.183 1.00 24.42 C ATOM 839 CG GLU A 52 -11.762 -3.766 0.065 1.00 64.32 C ATOM 840 CD GLU A 52 -12.935 -4.665 -0.274 1.00 64.53 C ATOM 841 OE1 GLU A 52 -12.771 -5.902 -0.211 1.00 20.10 O ATOM 842 OE2 GLU A 52 -14.015 -4.133 -0.603 1.00 72.41 O ATOM 0 H GLU A 52 -8.410 -4.688 -1.593 1.00 14.42 H new ATOM 0 HA GLU A 52 -9.549 -2.483 -0.389 1.00 53.41 H new ATOM 0 HB2 GLU A 52 -10.430 -4.893 -1.173 1.00 24.42 H new ATOM 0 HB3 GLU A 52 -10.288 -5.242 0.539 1.00 24.42 H new ATOM 0 HG2 GLU A 52 -11.827 -3.469 1.112 1.00 64.32 H new ATOM 0 HG3 GLU A 52 -11.824 -2.855 -0.530 1.00 64.32 H new ATOM 849 N VAL A 53 -7.838 -4.331 1.707 1.00 5.54 N ATOM 850 CA VAL A 53 -7.281 -4.377 3.054 1.00 13.43 C ATOM 851 C VAL A 53 -6.064 -3.467 3.178 1.00 70.04 C ATOM 852 O VAL A 53 -5.945 -2.697 4.131 1.00 24.40 O ATOM 853 CB VAL A 53 -6.879 -5.811 3.446 1.00 4.34 C ATOM 854 CG1 VAL A 53 -6.273 -5.833 4.841 1.00 1.25 C ATOM 855 CG2 VAL A 53 -8.078 -6.742 3.362 1.00 33.24 C ATOM 0 H VAL A 53 -7.484 -5.053 1.079 1.00 5.54 H new ATOM 0 HA VAL A 53 -8.061 -4.028 3.731 1.00 13.43 H new ATOM 0 HB VAL A 53 -6.125 -6.163 2.743 1.00 4.34 H new ATOM 0 HG11 VAL A 53 -5.995 -6.854 5.101 1.00 1.25 H new ATOM 0 HG12 VAL A 53 -5.387 -5.199 4.863 1.00 1.25 H new ATOM 0 HG13 VAL A 53 -7.003 -5.461 5.561 1.00 1.25 H new ATOM 0 HG21 VAL A 53 -7.776 -7.751 3.642 1.00 33.24 H new ATOM 0 HG22 VAL A 53 -8.857 -6.395 4.041 1.00 33.24 H new ATOM 0 HG23 VAL A 53 -8.463 -6.749 2.342 1.00 33.24 H new ATOM 865 N VAL A 54 -5.162 -3.560 2.206 1.00 24.20 N ATOM 866 CA VAL A 54 -3.953 -2.744 2.204 1.00 31.53 C ATOM 867 C VAL A 54 -4.286 -1.268 2.390 1.00 72.44 C ATOM 868 O VAL A 54 -3.495 -0.508 2.948 1.00 30.42 O ATOM 869 CB VAL A 54 -3.159 -2.920 0.896 1.00 34.00 C ATOM 870 CG1 VAL A 54 -1.921 -2.037 0.900 1.00 52.51 C ATOM 871 CG2 VAL A 54 -2.782 -4.380 0.694 1.00 11.20 C ATOM 0 H VAL A 54 -5.245 -4.192 1.410 1.00 24.20 H new ATOM 0 HA VAL A 54 -3.341 -3.083 3.040 1.00 31.53 H new ATOM 0 HB VAL A 54 -3.792 -2.613 0.063 1.00 34.00 H new ATOM 0 HG11 VAL A 54 -1.373 -2.175 -0.032 1.00 52.51 H new ATOM 0 HG12 VAL A 54 -2.219 -0.993 0.995 1.00 52.51 H new ATOM 0 HG13 VAL A 54 -1.282 -2.310 1.740 1.00 52.51 H new ATOM 0 HG21 VAL A 54 -2.222 -4.486 -0.235 1.00 11.20 H new ATOM 0 HG22 VAL A 54 -2.167 -4.716 1.529 1.00 11.20 H new ATOM 0 HG23 VAL A 54 -3.687 -4.986 0.643 1.00 11.20 H new ATOM 881 N ARG A 55 -5.463 -0.869 1.918 1.00 63.24 N ATOM 882 CA ARG A 55 -5.901 0.517 2.031 1.00 62.25 C ATOM 883 C ARG A 55 -5.851 0.986 3.482 1.00 51.14 C ATOM 884 O ARG A 55 -5.448 2.114 3.765 1.00 35.11 O ATOM 885 CB ARG A 55 -7.320 0.672 1.482 1.00 72.44 C ATOM 886 CG ARG A 55 -7.926 2.042 1.738 1.00 73.21 C ATOM 887 CD ARG A 55 -8.811 2.485 0.583 1.00 63.41 C ATOM 888 NE ARG A 55 -10.201 2.079 0.771 1.00 20.13 N ATOM 889 CZ ARG A 55 -10.995 2.589 1.706 1.00 20.54 C ATOM 890 NH1 ARG A 55 -10.538 3.519 2.533 1.00 35.24 N ATOM 891 NH2 ARG A 55 -12.249 2.168 1.815 1.00 22.01 N ATOM 0 H ARG A 55 -6.130 -1.486 1.454 1.00 63.24 H new ATOM 0 HA ARG A 55 -5.222 1.136 1.444 1.00 62.25 H new ATOM 0 HB2 ARG A 55 -7.308 0.485 0.408 1.00 72.44 H new ATOM 0 HB3 ARG A 55 -7.959 -0.088 1.931 1.00 72.44 H new ATOM 0 HG2 ARG A 55 -8.511 2.016 2.657 1.00 73.21 H new ATOM 0 HG3 ARG A 55 -7.130 2.771 1.888 1.00 73.21 H new ATOM 0 HD2 ARG A 55 -8.761 3.569 0.483 1.00 63.41 H new ATOM 0 HD3 ARG A 55 -8.432 2.061 -0.347 1.00 63.41 H new ATOM 0 HE ARG A 55 -10.583 1.365 0.151 1.00 20.13 H new ATOM 0 HH11 ARG A 55 -9.575 3.845 2.452 1.00 35.24 H new ATOM 0 HH12 ARG A 55 -11.150 3.909 3.250 1.00 35.24 H new ATOM 0 HH21 ARG A 55 -12.604 1.452 1.181 1.00 22.01 H new ATOM 0 HH22 ARG A 55 -12.858 2.560 2.533 1.00 22.01 H new ATOM 905 N GLN A 56 -6.263 0.113 4.395 1.00 54.00 N ATOM 906 CA GLN A 56 -6.267 0.439 5.816 1.00 2.21 C ATOM 907 C GLN A 56 -4.898 0.183 6.437 1.00 64.52 C ATOM 908 O GLN A 56 -4.500 0.857 7.387 1.00 41.30 O ATOM 909 CB GLN A 56 -7.333 -0.380 6.546 1.00 4.34 C ATOM 910 CG GLN A 56 -7.515 0.020 8.002 1.00 74.52 C ATOM 911 CD GLN A 56 -8.017 1.442 8.158 1.00 24.33 C ATOM 912 OE1 GLN A 56 -9.154 1.754 7.804 1.00 63.12 O ATOM 913 NE2 GLN A 56 -7.168 2.313 8.692 1.00 55.23 N ATOM 0 H GLN A 56 -6.598 -0.825 4.176 1.00 54.00 H new ATOM 0 HA GLN A 56 -6.500 1.499 5.919 1.00 2.21 H new ATOM 0 HB2 GLN A 56 -8.284 -0.269 6.026 1.00 4.34 H new ATOM 0 HB3 GLN A 56 -7.065 -1.435 6.498 1.00 4.34 H new ATOM 0 HG2 GLN A 56 -8.218 -0.664 8.478 1.00 74.52 H new ATOM 0 HG3 GLN A 56 -6.565 -0.085 8.525 1.00 74.52 H new ATOM 0 HE21 GLN A 56 -6.235 2.010 8.971 1.00 55.23 H new ATOM 0 HE22 GLN A 56 -7.449 3.285 8.823 1.00 55.23 H new ATOM 922 N ILE A 57 -4.182 -0.796 5.894 1.00 24.41 N ATOM 923 CA ILE A 57 -2.857 -1.141 6.395 1.00 62.13 C ATOM 924 C ILE A 57 -1.897 0.037 6.268 1.00 54.42 C ATOM 925 O ILE A 57 -1.207 0.394 7.222 1.00 52.40 O ATOM 926 CB ILE A 57 -2.269 -2.351 5.644 1.00 5.51 C ATOM 927 CG1 ILE A 57 -3.182 -3.568 5.799 1.00 71.10 C ATOM 928 CG2 ILE A 57 -0.870 -2.662 6.156 1.00 71.32 C ATOM 929 CD1 ILE A 57 -3.297 -4.060 7.225 1.00 51.22 C ATOM 0 H ILE A 57 -4.497 -1.364 5.108 1.00 24.41 H new ATOM 0 HA ILE A 57 -2.975 -1.399 7.448 1.00 62.13 H new ATOM 0 HB ILE A 57 -2.201 -2.105 4.584 1.00 5.51 H new ATOM 0 HG12 ILE A 57 -4.176 -3.316 5.429 1.00 71.10 H new ATOM 0 HG13 ILE A 57 -2.805 -4.377 5.173 1.00 71.10 H new ATOM 0 HG21 ILE A 57 -0.467 -3.519 5.616 1.00 71.32 H new ATOM 0 HG22 ILE A 57 -0.224 -1.798 5.998 1.00 71.32 H new ATOM 0 HG23 ILE A 57 -0.915 -2.892 7.221 1.00 71.32 H new ATOM 0 HD11 ILE A 57 -3.960 -4.925 7.259 1.00 51.22 H new ATOM 0 HD12 ILE A 57 -2.311 -4.344 7.593 1.00 51.22 H new ATOM 0 HD13 ILE A 57 -3.703 -3.266 7.852 1.00 51.22 H new ATOM 941 N ALA A 58 -1.861 0.639 5.083 1.00 30.23 N ATOM 942 CA ALA A 58 -0.989 1.780 4.832 1.00 35.13 C ATOM 943 C ALA A 58 -1.329 2.944 5.757 1.00 22.33 C ATOM 944 O ALA A 58 -0.516 3.847 5.957 1.00 13.20 O ATOM 945 CB ALA A 58 -1.092 2.212 3.377 1.00 10.42 C ATOM 0 H ALA A 58 -2.426 0.355 4.282 1.00 30.23 H new ATOM 0 HA ALA A 58 0.037 1.475 5.037 1.00 35.13 H new ATOM 0 HB1 ALA A 58 -0.436 3.065 3.203 1.00 10.42 H new ATOM 0 HB2 ALA A 58 -0.793 1.387 2.730 1.00 10.42 H new ATOM 0 HB3 ALA A 58 -2.121 2.494 3.153 1.00 10.42 H new ATOM 951 N ILE A 59 -2.533 2.916 6.318 1.00 30.13 N ATOM 952 CA ILE A 59 -2.979 3.969 7.222 1.00 24.13 C ATOM 953 C ILE A 59 -2.451 3.740 8.635 1.00 51.53 C ATOM 954 O ILE A 59 -1.961 4.665 9.284 1.00 11.11 O ATOM 955 CB ILE A 59 -4.515 4.058 7.269 1.00 54.14 C ATOM 956 CG1 ILE A 59 -5.074 4.345 5.873 1.00 4.53 C ATOM 957 CG2 ILE A 59 -4.954 5.133 8.252 1.00 32.52 C ATOM 958 CD1 ILE A 59 -6.559 4.087 5.752 1.00 51.13 C ATOM 0 H ILE A 59 -3.217 2.176 6.163 1.00 30.13 H new ATOM 0 HA ILE A 59 -2.581 4.907 6.835 1.00 24.13 H new ATOM 0 HB ILE A 59 -4.909 3.100 7.608 1.00 54.14 H new ATOM 0 HG12 ILE A 59 -4.872 5.385 5.616 1.00 4.53 H new ATOM 0 HG13 ILE A 59 -4.546 3.729 5.145 1.00 4.53 H new ATOM 0 HG21 ILE A 59 -6.043 5.184 8.274 1.00 32.52 H new ATOM 0 HG22 ILE A 59 -4.582 4.890 9.247 1.00 32.52 H new ATOM 0 HG23 ILE A 59 -4.552 6.097 7.940 1.00 32.52 H new ATOM 0 HD11 ILE A 59 -6.886 4.311 4.737 1.00 51.13 H new ATOM 0 HD12 ILE A 59 -6.766 3.041 5.977 1.00 51.13 H new ATOM 0 HD13 ILE A 59 -7.097 4.723 6.455 1.00 51.13 H new ATOM 970 N THR A 60 -2.553 2.501 9.105 1.00 3.35 N ATOM 971 CA THR A 60 -2.086 2.150 10.441 1.00 45.24 C ATOM 972 C THR A 60 -0.602 1.799 10.429 1.00 33.42 C ATOM 973 O THR A 60 -0.012 1.522 11.474 1.00 53.12 O ATOM 974 CB THR A 60 -2.879 0.963 11.019 1.00 5.11 C ATOM 975 OG1 THR A 60 -2.474 -0.254 10.381 1.00 12.53 O ATOM 976 CG2 THR A 60 -4.374 1.168 10.830 1.00 30.13 C ATOM 0 H THR A 60 -2.955 1.724 8.581 1.00 3.35 H new ATOM 0 HA THR A 60 -2.245 3.024 11.072 1.00 45.24 H new ATOM 0 HB THR A 60 -2.669 0.900 12.087 1.00 5.11 H new ATOM 0 HG1 THR A 60 -2.982 -1.004 10.755 1.00 12.53 H new ATOM 0 HG21 THR A 60 -4.913 0.317 11.246 1.00 30.13 H new ATOM 0 HG22 THR A 60 -4.684 2.079 11.342 1.00 30.13 H new ATOM 0 HG23 THR A 60 -4.598 1.255 9.767 1.00 30.13 H new ATOM 984 N ARG A 61 -0.005 1.812 9.242 1.00 21.42 N ATOM 985 CA ARG A 61 1.410 1.493 9.096 1.00 43.45 C ATOM 986 C ARG A 61 2.187 2.698 8.573 1.00 3.45 C ATOM 987 O ARG A 61 3.210 3.085 9.141 1.00 21.40 O ATOM 988 CB ARG A 61 1.592 0.306 8.148 1.00 4.21 C ATOM 989 CG ARG A 61 1.043 -1.001 8.697 1.00 42.45 C ATOM 990 CD ARG A 61 1.870 -1.504 9.869 1.00 64.20 C ATOM 991 NE ARG A 61 1.424 -2.816 10.330 1.00 24.11 N ATOM 992 CZ ARG A 61 0.341 -3.004 11.075 1.00 12.01 C ATOM 993 NH1 ARG A 61 -0.404 -1.970 11.441 1.00 43.32 N ATOM 994 NH2 ARG A 61 0.000 -4.229 11.455 1.00 13.43 N ATOM 0 H ARG A 61 -0.479 2.040 8.368 1.00 21.42 H new ATOM 0 HA ARG A 61 1.800 1.228 10.079 1.00 43.45 H new ATOM 0 HB2 ARG A 61 1.099 0.529 7.202 1.00 4.21 H new ATOM 0 HB3 ARG A 61 2.653 0.183 7.933 1.00 4.21 H new ATOM 0 HG2 ARG A 61 0.010 -0.858 9.014 1.00 42.45 H new ATOM 0 HG3 ARG A 61 1.033 -1.753 7.908 1.00 42.45 H new ATOM 0 HD2 ARG A 61 2.918 -1.560 9.576 1.00 64.20 H new ATOM 0 HD3 ARG A 61 1.807 -0.790 10.690 1.00 64.20 H new ATOM 0 HE ARG A 61 1.975 -3.633 10.065 1.00 24.11 H new ATOM 0 HH11 ARG A 61 -0.146 -1.027 11.150 1.00 43.32 H new ATOM 0 HH12 ARG A 61 -1.235 -2.118 12.013 1.00 43.32 H new ATOM 0 HH21 ARG A 61 0.570 -5.027 11.175 1.00 13.43 H new ATOM 0 HH22 ARG A 61 -0.832 -4.372 12.027 1.00 13.43 H new ATOM 1008 N LEU A 62 1.696 3.288 7.489 1.00 12.03 N ATOM 1009 CA LEU A 62 2.344 4.449 6.890 1.00 52.44 C ATOM 1010 C LEU A 62 1.670 5.742 7.339 1.00 31.34 C ATOM 1011 O LEU A 62 1.890 6.804 6.758 1.00 54.42 O ATOM 1012 CB LEU A 62 2.308 4.347 5.364 1.00 64.52 C ATOM 1013 CG LEU A 62 3.639 4.028 4.681 1.00 3.45 C ATOM 1014 CD1 LEU A 62 3.445 3.865 3.182 1.00 33.31 C ATOM 1015 CD2 LEU A 62 4.662 5.117 4.973 1.00 54.33 C ATOM 0 H LEU A 62 0.851 2.981 7.007 1.00 12.03 H new ATOM 0 HA LEU A 62 3.382 4.466 7.224 1.00 52.44 H new ATOM 0 HB2 LEU A 62 1.587 3.577 5.088 1.00 64.52 H new ATOM 0 HB3 LEU A 62 1.935 5.290 4.965 1.00 64.52 H new ATOM 0 HG LEU A 62 4.015 3.087 5.082 1.00 3.45 H new ATOM 0 HD11 LEU A 62 4.403 3.638 2.714 1.00 33.31 H new ATOM 0 HD12 LEU A 62 2.746 3.050 2.992 1.00 33.31 H new ATOM 0 HD13 LEU A 62 3.046 4.789 2.764 1.00 33.31 H new ATOM 0 HD21 LEU A 62 5.603 4.874 4.479 1.00 54.33 H new ATOM 0 HD22 LEU A 62 4.293 6.072 4.600 1.00 54.33 H new ATOM 0 HD23 LEU A 62 4.824 5.185 6.049 1.00 54.33 H new ATOM 1027 N LYS A 63 0.850 5.644 8.380 1.00 34.10 N ATOM 1028 CA LYS A 63 0.145 6.805 8.912 1.00 65.24 C ATOM 1029 C LYS A 63 -0.587 7.552 7.802 1.00 43.33 C ATOM 1030 O LYS A 63 -0.765 8.768 7.873 1.00 52.21 O ATOM 1031 CB LYS A 63 1.128 7.746 9.613 1.00 72.22 C ATOM 1032 CG LYS A 63 1.696 7.181 10.903 1.00 34.32 C ATOM 1033 CD LYS A 63 2.402 8.251 11.718 1.00 42.45 C ATOM 1034 CE LYS A 63 2.233 8.018 13.211 1.00 52.30 C ATOM 1035 NZ LYS A 63 1.413 9.085 13.849 1.00 1.24 N ATOM 0 H LYS A 63 0.657 4.772 8.873 1.00 34.10 H new ATOM 0 HA LYS A 63 -0.591 6.453 9.635 1.00 65.24 H new ATOM 0 HB2 LYS A 63 1.949 7.972 8.933 1.00 72.22 H new ATOM 0 HB3 LYS A 63 0.624 8.688 9.830 1.00 72.22 H new ATOM 0 HG2 LYS A 63 0.892 6.743 11.495 1.00 34.32 H new ATOM 0 HG3 LYS A 63 2.396 6.378 10.672 1.00 34.32 H new ATOM 0 HD2 LYS A 63 3.463 8.259 11.468 1.00 42.45 H new ATOM 0 HD3 LYS A 63 2.005 9.231 11.455 1.00 42.45 H new ATOM 0 HE2 LYS A 63 1.761 7.049 13.376 1.00 52.30 H new ATOM 0 HE3 LYS A 63 3.213 7.980 13.686 1.00 52.30 H new ATOM 0 HZ1 LYS A 63 1.321 8.890 14.866 1.00 1.24 H new ATOM 0 HZ2 LYS A 63 1.876 10.006 13.713 1.00 1.24 H new ATOM 0 HZ3 LYS A 63 0.469 9.104 13.413 1.00 1.24 H new ATOM 1049 N TRP A 64 -1.009 6.818 6.779 1.00 31.32 N ATOM 1050 CA TRP A 64 -1.724 7.412 5.655 1.00 24.00 C ATOM 1051 C TRP A 64 -3.101 7.905 6.085 1.00 71.43 C ATOM 1052 O TRP A 64 -3.653 7.443 7.084 1.00 65.33 O ATOM 1053 CB TRP A 64 -1.863 6.397 4.519 1.00 44.52 C ATOM 1054 CG TRP A 64 -2.364 7.001 3.242 1.00 64.13 C ATOM 1055 CD1 TRP A 64 -1.851 8.088 2.592 1.00 33.24 C ATOM 1056 CD2 TRP A 64 -3.477 6.553 2.461 1.00 62.41 C ATOM 1057 NE1 TRP A 64 -2.579 8.342 1.455 1.00 51.10 N ATOM 1058 CE2 TRP A 64 -3.581 7.414 1.351 1.00 32.02 C ATOM 1059 CE3 TRP A 64 -4.394 5.506 2.590 1.00 51.42 C ATOM 1060 CZ2 TRP A 64 -4.567 7.260 0.380 1.00 63.02 C ATOM 1061 CZ3 TRP A 64 -5.372 5.355 1.625 1.00 1.01 C ATOM 1062 CH2 TRP A 64 -5.452 6.227 0.531 1.00 4.23 C ATOM 0 H TRP A 64 -0.869 5.810 6.704 1.00 31.32 H new ATOM 0 HA TRP A 64 -1.148 8.267 5.300 1.00 24.00 H new ATOM 0 HB2 TRP A 64 -0.895 5.931 4.337 1.00 44.52 H new ATOM 0 HB3 TRP A 64 -2.544 5.605 4.830 1.00 44.52 H new ATOM 0 HD1 TRP A 64 -0.999 8.663 2.923 1.00 33.24 H new ATOM 0 HE1 TRP A 64 -2.402 9.099 0.795 1.00 51.10 H new ATOM 0 HE3 TRP A 64 -4.339 4.827 3.428 1.00 51.42 H new ATOM 0 HZ2 TRP A 64 -4.631 7.932 -0.463 1.00 63.02 H new ATOM 0 HZ3 TRP A 64 -6.087 4.551 1.716 1.00 1.01 H new ATOM 0 HH2 TRP A 64 -6.227 6.081 -0.207 1.00 4.23 H new ATOM 1073 N VAL A 65 -3.653 8.845 5.324 1.00 65.11 N ATOM 1074 CA VAL A 65 -4.967 9.399 5.626 1.00 41.03 C ATOM 1075 C VAL A 65 -5.684 9.836 4.354 1.00 53.34 C ATOM 1076 O VAL A 65 -5.183 10.673 3.604 1.00 50.24 O ATOM 1077 CB VAL A 65 -4.863 10.602 6.583 1.00 62.55 C ATOM 1078 CG1 VAL A 65 -4.412 10.149 7.963 1.00 64.53 C ATOM 1079 CG2 VAL A 65 -3.914 11.649 6.020 1.00 51.14 C ATOM 0 H VAL A 65 -3.210 9.239 4.494 1.00 65.11 H new ATOM 0 HA VAL A 65 -5.540 8.608 6.110 1.00 41.03 H new ATOM 0 HB VAL A 65 -5.850 11.054 6.680 1.00 62.55 H new ATOM 0 HG11 VAL A 65 -4.344 11.012 8.625 1.00 64.53 H new ATOM 0 HG12 VAL A 65 -5.133 9.438 8.366 1.00 64.53 H new ATOM 0 HG13 VAL A 65 -3.435 9.672 7.888 1.00 64.53 H new ATOM 0 HG21 VAL A 65 -3.852 12.492 6.708 1.00 51.14 H new ATOM 0 HG22 VAL A 65 -2.924 11.211 5.892 1.00 51.14 H new ATOM 0 HG23 VAL A 65 -4.285 11.995 5.055 1.00 51.14 H new ATOM 1089 N GLU A 66 -6.861 9.264 4.118 1.00 41.23 N ATOM 1090 CA GLU A 66 -7.647 9.595 2.935 1.00 12.52 C ATOM 1091 C GLU A 66 -7.828 11.105 2.807 1.00 4.42 C ATOM 1092 O GLU A 66 -7.739 11.851 3.782 1.00 4.55 O ATOM 1093 CB GLU A 66 -9.014 8.911 2.996 1.00 33.13 C ATOM 1094 CG GLU A 66 -9.683 9.008 4.357 1.00 33.10 C ATOM 1095 CD GLU A 66 -9.609 7.710 5.138 1.00 45.22 C ATOM 1096 OE1 GLU A 66 -8.494 7.331 5.555 1.00 52.23 O ATOM 1097 OE2 GLU A 66 -10.665 7.074 5.332 1.00 75.30 O ATOM 0 H GLU A 66 -7.291 8.570 4.730 1.00 41.23 H new ATOM 0 HA GLU A 66 -7.107 9.235 2.059 1.00 12.52 H new ATOM 0 HB2 GLU A 66 -9.668 9.357 2.247 1.00 33.13 H new ATOM 0 HB3 GLU A 66 -8.897 7.860 2.732 1.00 33.13 H new ATOM 0 HG2 GLU A 66 -9.210 9.802 4.934 1.00 33.10 H new ATOM 0 HG3 GLU A 66 -10.728 9.289 4.225 1.00 33.10 H new ATOM 1104 N PRO A 67 -8.087 11.567 1.575 1.00 43.50 N ATOM 1105 CA PRO A 67 -8.285 12.991 1.289 1.00 10.51 C ATOM 1106 C PRO A 67 -9.591 13.523 1.869 1.00 32.13 C ATOM 1107 O PRO A 67 -9.719 13.695 3.082 1.00 64.54 O ATOM 1108 CB PRO A 67 -8.318 13.045 -0.240 1.00 74.14 C ATOM 1109 CG PRO A 67 -8.764 11.686 -0.657 1.00 71.22 C ATOM 1110 CD PRO A 67 -8.207 10.735 0.366 1.00 3.31 C ATOM 0 HA PRO A 67 -7.504 13.608 1.734 1.00 10.51 H new ATOM 0 HB2 PRO A 67 -9.005 13.813 -0.594 1.00 74.14 H new ATOM 0 HB3 PRO A 67 -7.336 13.282 -0.649 1.00 74.14 H new ATOM 0 HG2 PRO A 67 -9.852 11.626 -0.694 1.00 71.22 H new ATOM 0 HG3 PRO A 67 -8.398 11.444 -1.655 1.00 71.22 H new ATOM 0 HD2 PRO A 67 -8.870 9.885 0.527 1.00 3.31 H new ATOM 0 HD3 PRO A 67 -7.242 10.333 0.057 1.00 3.31 H new