USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 245 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 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -153:sc= 0.0851 (180deg=-0.435) USER MOD Single : A 26 HIS : no HD1:sc= -1.48 K(o=-1.5,f=-2.5!) USER MOD Single : A 33 GLN : amide:sc= -0.183 K(o=-0.18,f=-2.5!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.125 USER MOD Single : A 41 CYS SG : rot 42:sc= 0.284 USER MOD Single : A 45 THR OG1 : rot 90:sc= -0.175 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.482 4.869 -5.467 1.00 0.00 N ATOM 126 CA LEU A 13 3.056 3.483 -5.365 1.00 0.00 C ATOM 127 C LEU A 13 4.047 2.711 -4.493 1.00 0.00 C ATOM 128 O LEU A 13 3.648 2.006 -3.569 1.00 0.00 O ATOM 129 CB LEU A 13 2.862 2.879 -6.758 1.00 0.00 C ATOM 130 CG LEU A 13 1.528 2.169 -7.001 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.226 2.069 -8.497 1.00 0.00 C ATOM 132 CD2 LEU A 13 1.503 0.801 -6.317 1.00 0.00 C ATOM 0 HA LEU A 13 2.084 3.418 -4.876 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.967 3.675 -7.495 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.668 2.168 -6.940 1.00 0.00 H new ATOM 0 HG LEU A 13 0.735 2.767 -6.552 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.273 1.561 -8.643 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.172 3.070 -8.925 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.017 1.505 -8.991 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.544 0.318 -6.505 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.306 0.181 -6.714 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.640 0.929 -5.243 1.00 0.00 H new ATOM 143 N ALA A 14 5.322 2.871 -4.819 1.00 0.00 N ATOM 144 CA ALA A 14 6.374 2.198 -4.076 1.00 0.00 C ATOM 145 C ALA A 14 6.216 2.503 -2.585 1.00 0.00 C ATOM 146 O ALA A 14 6.066 1.590 -1.774 1.00 0.00 O ATOM 147 CB ALA A 14 7.738 2.631 -4.618 1.00 0.00 C ATOM 0 H ALA A 14 5.650 3.457 -5.587 1.00 0.00 H new ATOM 0 HA ALA A 14 6.301 1.118 -4.201 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.528 2.127 -4.061 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.811 2.366 -5.673 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.848 3.710 -4.507 1.00 0.00 H new ATOM 153 N THR A 15 6.254 3.789 -2.269 1.00 0.00 N ATOM 154 CA THR A 15 6.115 4.225 -0.890 1.00 0.00 C ATOM 155 C THR A 15 4.854 3.627 -0.265 1.00 0.00 C ATOM 156 O THR A 15 4.806 3.390 0.941 1.00 0.00 O ATOM 157 CB THR A 15 6.135 5.754 -0.874 1.00 0.00 C ATOM 158 OG1 THR A 15 7.479 6.088 -1.212 1.00 0.00 O ATOM 159 CG2 THR A 15 5.952 6.328 0.533 1.00 0.00 C ATOM 0 H THR A 15 6.379 4.543 -2.944 1.00 0.00 H new ATOM 0 HA THR A 15 6.943 3.868 -0.277 1.00 0.00 H new ATOM 0 HB THR A 15 5.348 6.133 -1.526 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.580 7.063 -1.226 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.974 7.417 0.487 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.994 6.001 0.938 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.757 5.975 1.177 1.00 0.00 H new ATOM 167 N LEU A 16 3.861 3.401 -1.114 1.00 0.00 N ATOM 168 CA LEU A 16 2.603 2.835 -0.661 1.00 0.00 C ATOM 169 C LEU A 16 2.794 1.346 -0.367 1.00 0.00 C ATOM 170 O LEU A 16 2.712 0.920 0.784 1.00 0.00 O ATOM 171 CB LEU A 16 1.489 3.126 -1.670 1.00 0.00 C ATOM 172 CG LEU A 16 1.193 4.604 -1.935 1.00 0.00 C ATOM 173 CD1 LEU A 16 0.265 4.769 -3.139 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.636 5.284 -0.683 1.00 0.00 C ATOM 0 H LEU A 16 3.903 3.600 -2.113 1.00 0.00 H new ATOM 0 HA LEU A 16 2.288 3.305 0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.751 2.653 -2.617 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.574 2.650 -1.318 1.00 0.00 H new ATOM 0 HG LEU A 16 2.131 5.102 -2.181 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.070 5.828 -3.306 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.738 4.343 -4.024 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.676 4.253 -2.947 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.434 6.333 -0.898 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.288 4.791 -0.382 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.365 5.213 0.124 1.00 0.00 H new ATOM 185 N ALA A 17 3.044 0.594 -1.429 1.00 0.00 N ATOM 186 CA ALA A 17 3.248 -0.839 -1.300 1.00 0.00 C ATOM 187 C ALA A 17 4.079 -1.121 -0.047 1.00 0.00 C ATOM 188 O ALA A 17 3.933 -2.172 0.575 1.00 0.00 O ATOM 189 CB ALA A 17 3.908 -1.377 -2.571 1.00 0.00 C ATOM 0 H ALA A 17 3.110 0.950 -2.383 1.00 0.00 H new ATOM 0 HA ALA A 17 2.294 -1.354 -1.185 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.061 -2.452 -2.474 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.264 -1.178 -3.428 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.870 -0.885 -2.718 1.00 0.00 H new ATOM 195 N GLN A 18 4.931 -0.164 0.286 1.00 0.00 N ATOM 196 CA GLN A 18 5.785 -0.297 1.454 1.00 0.00 C ATOM 197 C GLN A 18 4.937 -0.412 2.722 1.00 0.00 C ATOM 198 O GLN A 18 4.987 -1.427 3.416 1.00 0.00 O ATOM 199 CB GLN A 18 6.764 0.875 1.554 1.00 0.00 C ATOM 200 CG GLN A 18 8.048 0.585 0.777 1.00 0.00 C ATOM 201 CD GLN A 18 9.153 1.577 1.151 1.00 0.00 C ATOM 202 OE1 GLN A 18 9.779 1.484 2.193 1.00 0.00 O ATOM 203 NE2 GLN A 18 9.354 2.529 0.244 1.00 0.00 N ATOM 0 H GLN A 18 5.049 0.707 -0.232 1.00 0.00 H new ATOM 0 HA GLN A 18 6.371 -1.210 1.349 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.296 1.779 1.165 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.003 1.065 2.600 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.381 -0.432 0.986 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.850 0.642 -0.293 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.794 2.548 -0.608 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.069 3.240 0.400 1.00 0.00 H new ATOM 210 N ARG A 19 4.178 0.641 2.986 1.00 0.00 N ATOM 211 CA ARG A 19 3.320 0.671 4.158 1.00 0.00 C ATOM 212 C ARG A 19 2.390 -0.545 4.166 1.00 0.00 C ATOM 213 O ARG A 19 2.525 -1.428 5.010 1.00 0.00 O ATOM 214 CB ARG A 19 2.478 1.948 4.192 1.00 0.00 C ATOM 215 CG ARG A 19 3.010 2.928 5.240 1.00 0.00 C ATOM 216 CD ARG A 19 1.957 3.206 6.315 1.00 0.00 C ATOM 217 NE ARG A 19 1.404 4.568 6.141 1.00 0.00 N ATOM 218 CZ ARG A 19 0.463 5.102 6.930 1.00 0.00 C ATOM 219 NH1 ARG A 19 -0.036 4.394 7.952 1.00 0.00 N ATOM 220 NH2 ARG A 19 0.020 6.346 6.697 1.00 0.00 N ATOM 0 H ARG A 19 4.139 1.480 2.408 1.00 0.00 H new ATOM 0 HA ARG A 19 3.961 0.649 5.039 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.487 2.420 3.210 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.441 1.698 4.416 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.908 2.519 5.703 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.297 3.862 4.757 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.157 2.469 6.251 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.402 3.109 7.305 1.00 0.00 H new ATOM 0 HE ARG A 19 1.762 5.135 5.372 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.301 3.448 8.129 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.753 4.801 8.553 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.400 6.885 5.919 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.697 6.753 7.298 1.00 0.00 H new ATOM 231 N VAL A 20 1.468 -0.550 3.215 1.00 0.00 N ATOM 232 CA VAL A 20 0.516 -1.642 3.102 1.00 0.00 C ATOM 233 C VAL A 20 1.234 -2.968 3.361 1.00 0.00 C ATOM 234 O VAL A 20 0.673 -3.871 3.980 1.00 0.00 O ATOM 235 CB VAL A 20 -0.176 -1.595 1.738 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.444 -0.741 1.796 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.779 -1.086 0.656 1.00 0.00 C ATOM 0 H VAL A 20 1.360 0.185 2.516 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.268 -1.544 3.853 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.468 -2.612 1.475 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.917 -0.724 0.814 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.135 -1.165 2.524 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.185 0.276 2.091 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.262 -1.062 -0.303 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.116 -0.081 0.912 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.640 -1.751 0.588 1.00 0.00 H new ATOM 247 N LYS A 21 2.465 -3.042 2.876 1.00 0.00 N ATOM 248 CA LYS A 21 3.266 -4.243 3.048 1.00 0.00 C ATOM 249 C LYS A 21 3.708 -4.350 4.509 1.00 0.00 C ATOM 250 O LYS A 21 3.562 -5.402 5.129 1.00 0.00 O ATOM 251 CB LYS A 21 4.426 -4.260 2.051 1.00 0.00 C ATOM 252 CG LYS A 21 5.360 -5.442 2.316 1.00 0.00 C ATOM 253 CD LYS A 21 4.869 -6.701 1.598 1.00 0.00 C ATOM 254 CE LYS A 21 5.936 -7.797 1.622 1.00 0.00 C ATOM 255 NZ LYS A 21 5.686 -8.787 0.551 1.00 0.00 N ATOM 0 H LYS A 21 2.927 -2.290 2.364 1.00 0.00 H new ATOM 0 HA LYS A 21 2.674 -5.131 2.828 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.036 -4.321 1.035 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.985 -3.327 2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.367 -5.197 1.979 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.419 -5.630 3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.959 -7.064 2.075 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.614 -6.459 0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.924 -7.354 1.493 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.934 -8.294 2.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.081 -9.708 0.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.662 -8.882 0.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.139 -8.468 -0.329 1.00 0.00 H new ATOM 265 N GLU A 22 4.240 -3.248 5.015 1.00 0.00 N ATOM 266 CA GLU A 22 4.705 -3.205 6.392 1.00 0.00 C ATOM 267 C GLU A 22 3.617 -3.723 7.335 1.00 0.00 C ATOM 268 O GLU A 22 3.916 -4.201 8.428 1.00 0.00 O ATOM 269 CB GLU A 22 5.140 -1.790 6.779 1.00 0.00 C ATOM 270 CG GLU A 22 6.665 -1.668 6.786 1.00 0.00 C ATOM 271 CD GLU A 22 7.271 -2.424 7.969 1.00 0.00 C ATOM 272 OE1 GLU A 22 6.997 -2.000 9.113 1.00 0.00 O ATOM 273 OE2 GLU A 22 7.995 -3.408 7.704 1.00 0.00 O ATOM 0 H GLU A 22 4.360 -2.378 4.497 1.00 0.00 H new ATOM 0 HA GLU A 22 5.576 -3.854 6.483 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.717 -1.071 6.077 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.747 -1.542 7.765 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.069 -2.062 5.853 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.949 -0.617 6.838 1.00 0.00 H new ATOM 278 N VAL A 23 2.380 -3.610 6.878 1.00 0.00 N ATOM 279 CA VAL A 23 1.246 -4.061 7.668 1.00 0.00 C ATOM 280 C VAL A 23 0.858 -5.476 7.233 1.00 0.00 C ATOM 281 O VAL A 23 0.563 -6.327 8.071 1.00 0.00 O ATOM 282 CB VAL A 23 0.094 -3.062 7.547 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.079 -3.467 8.443 1.00 0.00 C ATOM 284 CG2 VAL A 23 0.564 -1.642 7.870 1.00 0.00 C ATOM 0 H VAL A 23 2.137 -3.213 5.971 1.00 0.00 H new ATOM 0 HA VAL A 23 1.510 -4.106 8.725 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.253 -3.074 6.514 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.885 -2.740 8.338 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.439 -4.453 8.148 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.750 -3.497 9.482 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.274 -0.951 7.777 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.949 -1.609 8.889 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.352 -1.353 7.175 1.00 0.00 H new ATOM 294 N LEU A 24 0.870 -5.683 5.924 1.00 0.00 N ATOM 295 CA LEU A 24 0.523 -6.980 5.369 1.00 0.00 C ATOM 296 C LEU A 24 1.722 -7.539 4.601 1.00 0.00 C ATOM 297 O LEU A 24 1.869 -7.290 3.405 1.00 0.00 O ATOM 298 CB LEU A 24 -0.752 -6.880 4.529 1.00 0.00 C ATOM 299 CG LEU A 24 -1.899 -6.077 5.146 1.00 0.00 C ATOM 300 CD1 LEU A 24 -2.418 -5.022 4.167 1.00 0.00 C ATOM 301 CD2 LEU A 24 -3.014 -7.002 5.636 1.00 0.00 C ATOM 0 H LEU A 24 1.115 -4.974 5.232 1.00 0.00 H new ATOM 0 HA LEU A 24 0.297 -7.687 6.167 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.497 -6.432 3.569 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.110 -7.889 4.325 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.515 -5.546 6.017 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.233 -4.465 4.630 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.611 -4.336 3.909 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.781 -5.512 3.263 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.817 -6.406 6.070 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.403 -7.579 4.797 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.618 -7.681 6.391 1.00 0.00 H new ATOM 312 N PRO A 25 2.572 -8.302 5.338 1.00 0.00 N ATOM 313 CA PRO A 25 3.755 -8.898 4.739 1.00 0.00 C ATOM 314 C PRO A 25 3.381 -10.097 3.864 1.00 0.00 C ATOM 315 O PRO A 25 3.884 -10.238 2.750 1.00 0.00 O ATOM 316 CB PRO A 25 4.644 -9.274 5.912 1.00 0.00 C ATOM 317 CG PRO A 25 3.736 -9.302 7.132 1.00 0.00 C ATOM 318 CD PRO A 25 2.431 -8.618 6.757 1.00 0.00 C ATOM 0 HA PRO A 25 4.275 -8.216 4.066 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.112 -10.245 5.751 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.448 -8.550 6.040 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.552 -10.329 7.447 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.208 -8.791 7.971 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.577 -9.271 6.934 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.272 -7.717 7.349 1.00 0.00 H new ATOM 323 N HIS A 26 2.502 -10.930 4.402 1.00 0.00 N ATOM 324 CA HIS A 26 2.056 -12.112 3.684 1.00 0.00 C ATOM 325 C HIS A 26 1.792 -11.754 2.220 1.00 0.00 C ATOM 326 O HIS A 26 2.527 -12.183 1.331 1.00 0.00 O ATOM 327 CB HIS A 26 0.839 -12.736 4.370 1.00 0.00 C ATOM 328 CG HIS A 26 -0.117 -11.728 4.962 1.00 0.00 C ATOM 329 ND1 HIS A 26 -1.233 -11.267 4.287 1.00 0.00 N ATOM 330 CD2 HIS A 26 -0.111 -11.099 6.173 1.00 0.00 C ATOM 331 CE1 HIS A 26 -1.864 -10.399 5.065 1.00 0.00 C ATOM 332 NE2 HIS A 26 -1.167 -10.296 6.233 1.00 0.00 N ATOM 0 H HIS A 26 2.087 -10.810 5.326 1.00 0.00 H new ATOM 0 HA HIS A 26 2.839 -12.870 3.701 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.302 -13.349 3.647 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.183 -13.403 5.161 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.627 -11.232 6.950 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.771 -9.867 4.818 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.416 -9.700 7.023 1.00 0.00 H new ATOM 339 N VAL A 27 0.742 -10.973 2.014 1.00 0.00 N ATOM 340 CA VAL A 27 0.373 -10.553 0.673 1.00 0.00 C ATOM 341 C VAL A 27 1.624 -10.082 -0.072 1.00 0.00 C ATOM 342 O VAL A 27 2.506 -9.461 0.520 1.00 0.00 O ATOM 343 CB VAL A 27 -0.720 -9.485 0.741 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.343 -8.376 1.726 1.00 0.00 C ATOM 345 CG2 VAL A 27 -1.012 -8.910 -0.646 1.00 0.00 C ATOM 0 H VAL A 27 0.135 -10.620 2.754 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.044 -11.390 0.112 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.631 -9.961 1.105 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.137 -7.630 1.755 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.209 -8.802 2.720 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.586 -7.905 1.405 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.793 -8.153 -0.569 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.106 -8.458 -1.050 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.345 -9.709 -1.308 1.00 0.00 H new ATOM 355 N PRO A 28 1.662 -10.403 -1.392 1.00 0.00 N ATOM 356 CA PRO A 28 2.789 -10.020 -2.224 1.00 0.00 C ATOM 357 C PRO A 28 2.745 -8.525 -2.552 1.00 0.00 C ATOM 358 O PRO A 28 1.705 -7.885 -2.407 1.00 0.00 O ATOM 359 CB PRO A 28 2.687 -10.902 -3.457 1.00 0.00 C ATOM 360 CG PRO A 28 1.256 -11.415 -3.486 1.00 0.00 C ATOM 361 CD PRO A 28 0.635 -11.137 -2.126 1.00 0.00 C ATOM 0 HA PRO A 28 3.748 -10.165 -1.726 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.918 -10.338 -4.361 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.397 -11.728 -3.406 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.688 -10.919 -4.274 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.237 -12.483 -3.703 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.279 -10.551 -2.221 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.369 -12.063 -1.616 1.00 0.00 H new ATOM 366 N LEU A 29 3.887 -8.014 -2.990 1.00 0.00 N ATOM 367 CA LEU A 29 3.991 -6.608 -3.341 1.00 0.00 C ATOM 368 C LEU A 29 3.351 -6.379 -4.711 1.00 0.00 C ATOM 369 O LEU A 29 2.618 -5.410 -4.903 1.00 0.00 O ATOM 370 CB LEU A 29 5.446 -6.142 -3.256 1.00 0.00 C ATOM 371 CG LEU A 29 5.961 -5.796 -1.857 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.490 -5.789 -1.821 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.369 -4.473 -1.367 1.00 0.00 C ATOM 0 H LEU A 29 4.747 -8.548 -3.110 1.00 0.00 H new ATOM 0 HA LEU A 29 3.441 -5.995 -2.627 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.082 -6.924 -3.672 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.563 -5.264 -3.892 1.00 0.00 H new ATOM 0 HG LEU A 29 5.627 -6.572 -1.169 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.829 -5.540 -0.815 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.865 -6.775 -2.097 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.867 -5.047 -2.525 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.751 -4.250 -0.371 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.651 -3.673 -2.051 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.283 -4.552 -1.330 1.00 0.00 H new ATOM 384 N GLY A 30 3.651 -7.287 -5.627 1.00 0.00 N ATOM 385 CA GLY A 30 3.112 -7.197 -6.974 1.00 0.00 C ATOM 386 C GLY A 30 1.607 -6.923 -6.946 1.00 0.00 C ATOM 387 O GLY A 30 1.136 -5.964 -7.556 1.00 0.00 O ATOM 0 H GLY A 30 4.260 -8.089 -5.464 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.620 -6.402 -7.520 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.306 -8.126 -7.510 1.00 0.00 H new ATOM 391 N VAL A 31 0.895 -7.783 -6.233 1.00 0.00 N ATOM 392 CA VAL A 31 -0.547 -7.645 -6.118 1.00 0.00 C ATOM 393 C VAL A 31 -0.874 -6.328 -5.412 1.00 0.00 C ATOM 394 O VAL A 31 -1.727 -5.569 -5.871 1.00 0.00 O ATOM 395 CB VAL A 31 -1.134 -8.866 -5.408 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.065 -8.702 -3.887 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.569 -9.131 -5.866 1.00 0.00 C ATOM 0 H VAL A 31 1.289 -8.578 -5.729 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.007 -7.607 -7.105 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.531 -9.732 -5.680 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.489 -9.584 -3.406 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.025 -8.586 -3.580 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.632 -7.819 -3.590 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.962 -10.004 -5.345 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.189 -8.264 -5.639 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.580 -9.314 -6.941 1.00 0.00 H new ATOM 407 N ILE A 32 -0.181 -6.097 -4.307 1.00 0.00 N ATOM 408 CA ILE A 32 -0.388 -4.885 -3.533 1.00 0.00 C ATOM 409 C ILE A 32 -0.466 -3.687 -4.482 1.00 0.00 C ATOM 410 O ILE A 32 -1.416 -2.908 -4.427 1.00 0.00 O ATOM 411 CB ILE A 32 0.689 -4.747 -2.455 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.378 -5.640 -1.252 1.00 0.00 C ATOM 413 CG2 ILE A 32 0.875 -3.283 -2.050 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.639 -5.908 -0.428 1.00 0.00 C ATOM 0 H ILE A 32 0.525 -6.729 -3.929 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.337 -4.931 -2.998 1.00 0.00 H new ATOM 0 HB ILE A 32 1.636 -5.088 -2.873 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.376 -5.163 -0.625 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.044 -6.585 -1.595 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.646 -3.213 -1.283 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.175 -2.700 -2.921 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.064 -2.892 -1.658 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.390 -6.545 0.421 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.381 -6.407 -1.051 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.045 -4.963 -0.066 1.00 0.00 H new ATOM 425 N GLN A 33 0.547 -3.577 -5.329 1.00 0.00 N ATOM 426 CA GLN A 33 0.606 -2.487 -6.288 1.00 0.00 C ATOM 427 C GLN A 33 -0.688 -2.425 -7.101 1.00 0.00 C ATOM 428 O GLN A 33 -1.280 -1.357 -7.252 1.00 0.00 O ATOM 429 CB GLN A 33 1.823 -2.628 -7.205 1.00 0.00 C ATOM 430 CG GLN A 33 3.096 -2.146 -6.505 1.00 0.00 C ATOM 431 CD GLN A 33 4.158 -1.731 -7.525 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.152 -0.631 -8.054 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.068 -2.669 -7.770 1.00 0.00 N ATOM 0 H GLN A 33 1.334 -4.225 -5.371 1.00 0.00 H new ATOM 0 HA GLN A 33 0.713 -1.552 -5.739 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.940 -3.670 -7.503 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.665 -2.052 -8.117 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.861 -1.303 -5.855 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.488 -2.939 -5.869 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.014 -3.569 -7.292 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.820 -2.489 -8.436 1.00 0.00 H new ATOM 440 N ARG A 34 -1.090 -3.583 -7.604 1.00 0.00 N ATOM 441 CA ARG A 34 -2.304 -3.675 -8.398 1.00 0.00 C ATOM 442 C ARG A 34 -3.515 -3.245 -7.567 1.00 0.00 C ATOM 443 O ARG A 34 -4.358 -2.484 -8.040 1.00 0.00 O ATOM 444 CB ARG A 34 -2.523 -5.100 -8.907 1.00 0.00 C ATOM 445 CG ARG A 34 -3.223 -5.095 -10.268 1.00 0.00 C ATOM 446 CD ARG A 34 -2.216 -5.296 -11.402 1.00 0.00 C ATOM 447 NE ARG A 34 -2.924 -5.362 -12.701 1.00 0.00 N ATOM 448 CZ ARG A 34 -3.526 -6.461 -13.173 1.00 0.00 C ATOM 449 NH1 ARG A 34 -3.511 -7.594 -12.456 1.00 0.00 N ATOM 450 NH2 ARG A 34 -4.145 -6.429 -14.362 1.00 0.00 N ATOM 0 H ARG A 34 -0.596 -4.466 -7.477 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.192 -3.010 -9.254 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.564 -5.612 -8.989 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.122 -5.659 -8.188 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.973 -5.885 -10.298 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.749 -4.151 -10.407 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.497 -4.476 -11.411 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.651 -6.214 -11.239 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.955 -4.517 -13.272 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.041 -7.619 -11.551 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -3.970 -8.431 -12.816 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.157 -5.567 -14.907 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.603 -7.266 -14.721 1.00 0.00 H new ATOM 461 N ASP A 35 -3.562 -3.749 -6.343 1.00 0.00 N ATOM 462 CA ASP A 35 -4.655 -3.426 -5.442 1.00 0.00 C ATOM 463 C ASP A 35 -4.709 -1.912 -5.234 1.00 0.00 C ATOM 464 O ASP A 35 -5.777 -1.354 -4.985 1.00 0.00 O ATOM 465 CB ASP A 35 -4.455 -4.085 -4.075 1.00 0.00 C ATOM 466 CG ASP A 35 -4.311 -5.608 -4.106 1.00 0.00 C ATOM 467 OD1 ASP A 35 -4.843 -6.209 -5.065 1.00 0.00 O ATOM 468 OD2 ASP A 35 -3.672 -6.136 -3.170 1.00 0.00 O ATOM 0 H ASP A 35 -2.861 -4.379 -5.954 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.579 -3.794 -5.888 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.565 -3.660 -3.611 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.301 -3.828 -3.437 1.00 0.00 H new ATOM 472 N LEU A 36 -3.545 -1.290 -5.344 1.00 0.00 N ATOM 473 CA LEU A 36 -3.446 0.149 -5.171 1.00 0.00 C ATOM 474 C LEU A 36 -4.050 0.849 -6.390 1.00 0.00 C ATOM 475 O LEU A 36 -4.857 1.765 -6.248 1.00 0.00 O ATOM 476 CB LEU A 36 -2.000 0.556 -4.883 1.00 0.00 C ATOM 477 CG LEU A 36 -1.581 0.550 -3.411 1.00 0.00 C ATOM 478 CD1 LEU A 36 -0.089 0.248 -3.266 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.970 1.861 -2.724 1.00 0.00 C ATOM 0 H LEU A 36 -2.662 -1.756 -5.551 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.022 0.468 -4.302 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.339 -0.115 -5.431 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.839 1.558 -5.282 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.122 -0.251 -2.906 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.182 0.250 -2.210 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.127 -0.731 -3.694 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.489 1.009 -3.790 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.661 1.830 -1.679 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.476 2.694 -3.224 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.050 1.994 -2.779 1.00 0.00 H new ATOM 490 N ALA A 37 -3.636 0.388 -7.562 1.00 0.00 N ATOM 491 CA ALA A 37 -4.126 0.957 -8.805 1.00 0.00 C ATOM 492 C ALA A 37 -5.656 0.949 -8.797 1.00 0.00 C ATOM 493 O ALA A 37 -6.287 1.821 -9.391 1.00 0.00 O ATOM 494 CB ALA A 37 -3.545 0.178 -9.987 1.00 0.00 C ATOM 0 H ALA A 37 -2.967 -0.373 -7.676 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.803 1.993 -8.906 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.913 0.605 -10.920 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.457 0.239 -9.964 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.851 -0.866 -9.920 1.00 0.00 H new ATOM 500 N LYS A 38 -6.206 -0.046 -8.117 1.00 0.00 N ATOM 501 CA LYS A 38 -7.650 -0.178 -8.023 1.00 0.00 C ATOM 502 C LYS A 38 -8.243 1.121 -7.474 1.00 0.00 C ATOM 503 O LYS A 38 -9.361 1.495 -7.826 1.00 0.00 O ATOM 504 CB LYS A 38 -8.023 -1.418 -7.207 1.00 0.00 C ATOM 505 CG LYS A 38 -8.546 -2.534 -8.113 1.00 0.00 C ATOM 506 CD LYS A 38 -7.449 -3.037 -9.053 1.00 0.00 C ATOM 507 CE LYS A 38 -7.819 -2.779 -10.514 1.00 0.00 C ATOM 508 NZ LYS A 38 -6.707 -3.174 -11.408 1.00 0.00 N ATOM 0 H LYS A 38 -5.678 -0.768 -7.626 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.083 -0.333 -9.011 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -7.151 -1.771 -6.656 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.782 -1.158 -6.470 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.914 -3.359 -7.504 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.390 -2.168 -8.697 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.508 -2.539 -8.819 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.292 -4.104 -8.897 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -8.718 -3.339 -10.772 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.050 -1.723 -10.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.975 -2.992 -12.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.859 -2.621 -11.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.505 -4.187 -11.285 1.00 0.00 H new ATOM 518 N THR A 39 -7.469 1.772 -6.619 1.00 0.00 N ATOM 519 CA THR A 39 -7.903 3.022 -6.018 1.00 0.00 C ATOM 520 C THR A 39 -6.766 4.045 -6.033 1.00 0.00 C ATOM 521 O THR A 39 -6.681 4.873 -6.938 1.00 0.00 O ATOM 522 CB THR A 39 -8.424 2.713 -4.613 1.00 0.00 C ATOM 523 OG1 THR A 39 -7.531 1.720 -4.121 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.785 2.014 -4.634 1.00 0.00 C ATOM 0 H THR A 39 -6.543 1.458 -6.328 1.00 0.00 H new ATOM 0 HA THR A 39 -8.713 3.476 -6.589 1.00 0.00 H new ATOM 0 HB THR A 39 -8.500 3.639 -4.043 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.795 1.463 -3.213 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.109 1.818 -3.612 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.515 2.654 -5.129 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.702 1.072 -5.176 1.00 0.00 H new ATOM 532 N GLY A 40 -5.917 3.954 -5.018 1.00 0.00 N ATOM 533 CA GLY A 40 -4.789 4.862 -4.903 1.00 0.00 C ATOM 534 C GLY A 40 -4.753 5.520 -3.523 1.00 0.00 C ATOM 535 O GLY A 40 -4.496 6.717 -3.409 1.00 0.00 O ATOM 0 H GLY A 40 -5.989 3.265 -4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.860 4.317 -5.074 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.855 5.630 -5.674 1.00 0.00 H new ATOM 539 N CYS A 41 -5.014 4.709 -2.509 1.00 0.00 N ATOM 540 CA CYS A 41 -5.015 5.198 -1.140 1.00 0.00 C ATOM 541 C CYS A 41 -4.853 4.000 -0.202 1.00 0.00 C ATOM 542 O CYS A 41 -5.679 3.089 -0.205 1.00 0.00 O ATOM 543 CB CYS A 41 -6.280 6.001 -0.828 1.00 0.00 C ATOM 544 SG CYS A 41 -5.922 7.793 -0.920 1.00 0.00 S ATOM 0 H CYS A 41 -5.226 3.716 -2.607 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.182 5.886 -0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.068 5.742 -1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.647 5.746 0.166 1.00 0.00 H new ATOM 0 HG CYS A 41 -5.164 8.032 -1.949 1.00 0.00 H new ATOM 549 N VAL A 42 -3.784 4.041 0.578 1.00 0.00 N ATOM 550 CA VAL A 42 -3.502 2.971 1.520 1.00 0.00 C ATOM 551 C VAL A 42 -4.762 2.670 2.335 1.00 0.00 C ATOM 552 O VAL A 42 -5.220 1.530 2.379 1.00 0.00 O ATOM 553 CB VAL A 42 -2.301 3.342 2.391 1.00 0.00 C ATOM 554 CG1 VAL A 42 -1.029 3.460 1.550 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.566 4.632 3.169 1.00 0.00 C ATOM 0 H VAL A 42 -3.102 4.799 0.577 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.231 2.058 0.990 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.151 2.540 3.114 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.190 3.725 2.194 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.825 2.507 1.062 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.163 4.233 0.793 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.696 4.873 3.780 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.755 5.446 2.470 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.436 4.497 3.812 1.00 0.00 H new ATOM 565 N ASP A 43 -5.288 3.714 2.959 1.00 0.00 N ATOM 566 CA ASP A 43 -6.485 3.577 3.769 1.00 0.00 C ATOM 567 C ASP A 43 -7.545 2.804 2.980 1.00 0.00 C ATOM 568 O ASP A 43 -8.333 2.058 3.558 1.00 0.00 O ATOM 569 CB ASP A 43 -7.068 4.945 4.129 1.00 0.00 C ATOM 570 CG ASP A 43 -7.815 5.000 5.462 1.00 0.00 C ATOM 571 OD1 ASP A 43 -7.233 4.521 6.459 1.00 0.00 O ATOM 572 OD2 ASP A 43 -8.953 5.519 5.454 1.00 0.00 O ATOM 0 H ASP A 43 -4.906 4.659 2.919 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.213 3.049 4.683 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.257 5.673 4.154 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.749 5.253 3.335 1.00 0.00 H new ATOM 576 N LEU A 44 -7.527 3.010 1.671 1.00 0.00 N ATOM 577 CA LEU A 44 -8.477 2.343 0.797 1.00 0.00 C ATOM 578 C LEU A 44 -7.986 0.923 0.508 1.00 0.00 C ATOM 579 O LEU A 44 -8.726 -0.043 0.696 1.00 0.00 O ATOM 580 CB LEU A 44 -8.723 3.176 -0.463 1.00 0.00 C ATOM 581 CG LEU A 44 -9.939 4.104 -0.427 1.00 0.00 C ATOM 582 CD1 LEU A 44 -9.984 4.899 0.879 1.00 0.00 C ATOM 583 CD2 LEU A 44 -9.969 5.016 -1.655 1.00 0.00 C ATOM 0 H LEU A 44 -6.870 3.629 1.195 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.447 2.253 1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -7.836 3.780 -0.654 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.834 2.496 -1.308 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.839 3.489 -0.460 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.858 5.551 0.878 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.045 4.211 1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.081 5.503 0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -10.843 5.665 -1.605 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.065 5.625 -1.678 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.020 4.408 -2.558 1.00 0.00 H new ATOM 594 N THR A 45 -6.744 0.840 0.056 1.00 0.00 N ATOM 595 CA THR A 45 -6.147 -0.446 -0.260 1.00 0.00 C ATOM 596 C THR A 45 -6.212 -1.377 0.953 1.00 0.00 C ATOM 597 O THR A 45 -6.782 -2.465 0.875 1.00 0.00 O ATOM 598 CB THR A 45 -4.721 -0.196 -0.757 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.901 0.414 -2.033 1.00 0.00 O ATOM 600 CG2 THR A 45 -3.973 -1.494 -1.065 1.00 0.00 C ATOM 0 H THR A 45 -6.134 1.643 -0.099 1.00 0.00 H new ATOM 0 HA THR A 45 -6.699 -0.954 -1.051 1.00 0.00 H new ATOM 0 HB THR A 45 -4.169 0.371 -0.008 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.951 1.387 -1.926 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.967 -1.260 -1.414 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.912 -2.102 -0.162 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.506 -2.046 -1.839 1.00 0.00 H new ATOM 608 N ILE A 46 -5.622 -0.916 2.046 1.00 0.00 N ATOM 609 CA ILE A 46 -5.608 -1.693 3.273 1.00 0.00 C ATOM 610 C ILE A 46 -6.978 -2.343 3.477 1.00 0.00 C ATOM 611 O ILE A 46 -7.066 -3.493 3.906 1.00 0.00 O ATOM 612 CB ILE A 46 -5.155 -0.828 4.450 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.412 -1.666 5.493 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.336 -0.070 5.059 1.00 0.00 C ATOM 615 CD1 ILE A 46 -3.234 -0.889 6.083 1.00 0.00 C ATOM 0 H ILE A 46 -5.150 -0.014 2.107 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.880 -2.501 3.203 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.452 -0.083 4.076 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -5.098 -1.953 6.290 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -4.052 -2.587 5.035 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -5.987 0.537 5.894 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -6.783 0.575 4.303 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -7.081 -0.782 5.415 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.723 -1.507 6.821 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.538 -0.624 5.287 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.600 0.019 6.562 1.00 0.00 H new