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 Set 1.1: A 39 THR OG1 : rot 149:sc= 0.295 USER MOD Set 1.2: A 45 THR OG1 : rot -110:sc=0.000493 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+ 171:sc= 0 (180deg=-0.0574) USER MOD Single : A 26 HIS : no HD1:sc= -0.995 K(o=-1,f=-2.9!) USER MOD Single : A 33 GLN : amide:sc=-0.00279 X(o=-0.0028,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 CYS SG : rot 37:sc= 0.0608 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.963 4.918 -5.565 1.00 0.00 N ATOM 126 CA LEU A 13 3.497 3.559 -5.339 1.00 0.00 C ATOM 127 C LEU A 13 4.538 2.800 -4.513 1.00 0.00 C ATOM 128 O LEU A 13 4.197 2.145 -3.530 1.00 0.00 O ATOM 129 CB LEU A 13 3.156 2.883 -6.669 1.00 0.00 C ATOM 130 CG LEU A 13 1.718 2.378 -6.813 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.207 2.581 -8.240 1.00 0.00 C ATOM 132 CD2 LEU A 13 1.602 0.920 -6.364 1.00 0.00 C ATOM 0 HA LEU A 13 2.572 3.563 -4.763 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.355 3.589 -7.475 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.832 2.040 -6.810 1.00 0.00 H new ATOM 0 HG LEU A 13 1.080 2.969 -6.156 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.183 2.214 -8.316 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.231 3.642 -8.488 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.842 2.032 -8.935 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.571 0.586 -6.476 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.254 0.298 -6.977 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.899 0.837 -5.318 1.00 0.00 H new ATOM 143 N ALA A 14 5.786 2.914 -4.943 1.00 0.00 N ATOM 144 CA ALA A 14 6.878 2.246 -4.254 1.00 0.00 C ATOM 145 C ALA A 14 6.738 2.470 -2.748 1.00 0.00 C ATOM 146 O ALA A 14 6.685 1.513 -1.976 1.00 0.00 O ATOM 147 CB ALA A 14 8.213 2.757 -4.799 1.00 0.00 C ATOM 0 H ALA A 14 6.065 3.458 -5.759 1.00 0.00 H new ATOM 0 HA ALA A 14 6.844 1.171 -4.431 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.032 2.257 -4.283 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.275 2.547 -5.867 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.285 3.832 -4.636 1.00 0.00 H new ATOM 153 N THR A 15 6.683 3.740 -2.373 1.00 0.00 N ATOM 154 CA THR A 15 6.551 4.102 -0.972 1.00 0.00 C ATOM 155 C THR A 15 5.256 3.528 -0.393 1.00 0.00 C ATOM 156 O THR A 15 5.215 3.132 0.772 1.00 0.00 O ATOM 157 CB THR A 15 6.640 5.626 -0.866 1.00 0.00 C ATOM 158 OG1 THR A 15 8.021 5.908 -1.079 1.00 0.00 O ATOM 159 CG2 THR A 15 6.370 6.132 0.552 1.00 0.00 C ATOM 0 H THR A 15 6.727 4.531 -3.015 1.00 0.00 H new ATOM 0 HA THR A 15 7.356 3.673 -0.376 1.00 0.00 H new ATOM 0 HB THR A 15 5.927 6.080 -1.554 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.169 6.876 -1.029 1.00 0.00 H new ATOM 0 HG21 THR A 15 6.446 7.219 0.571 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.368 5.833 0.861 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.103 5.705 1.236 1.00 0.00 H new ATOM 167 N LEU A 16 4.231 3.500 -1.232 1.00 0.00 N ATOM 168 CA LEU A 16 2.939 2.981 -0.818 1.00 0.00 C ATOM 169 C LEU A 16 3.072 1.492 -0.490 1.00 0.00 C ATOM 170 O LEU A 16 2.842 1.080 0.645 1.00 0.00 O ATOM 171 CB LEU A 16 1.876 3.284 -1.875 1.00 0.00 C ATOM 172 CG LEU A 16 1.437 4.747 -1.986 1.00 0.00 C ATOM 173 CD1 LEU A 16 0.398 4.925 -3.094 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.936 5.272 -0.639 1.00 0.00 C ATOM 0 H LEU A 16 4.269 3.829 -2.197 1.00 0.00 H new ATOM 0 HA LEU A 16 2.603 3.479 0.091 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.256 2.965 -2.846 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.996 2.677 -1.662 1.00 0.00 H new ATOM 0 HG LEU A 16 2.306 5.345 -2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.103 5.973 -3.152 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.826 4.616 -4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.477 4.314 -2.874 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.630 6.313 -0.745 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.085 4.676 -0.310 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.735 5.202 0.099 1.00 0.00 H new ATOM 185 N ALA A 17 3.446 0.728 -1.506 1.00 0.00 N ATOM 186 CA ALA A 17 3.614 -0.706 -1.340 1.00 0.00 C ATOM 187 C ALA A 17 4.274 -0.986 0.012 1.00 0.00 C ATOM 188 O ALA A 17 4.011 -2.013 0.634 1.00 0.00 O ATOM 189 CB ALA A 17 4.426 -1.264 -2.511 1.00 0.00 C ATOM 0 H ALA A 17 3.637 1.074 -2.446 1.00 0.00 H new ATOM 0 HA ALA A 17 2.646 -1.208 -1.345 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.552 -2.340 -2.387 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.901 -1.066 -3.445 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.405 -0.785 -2.536 1.00 0.00 H new ATOM 195 N GLN A 18 5.118 -0.052 0.426 1.00 0.00 N ATOM 196 CA GLN A 18 5.818 -0.185 1.693 1.00 0.00 C ATOM 197 C GLN A 18 4.815 -0.281 2.845 1.00 0.00 C ATOM 198 O GLN A 18 4.743 -1.303 3.525 1.00 0.00 O ATOM 199 CB GLN A 18 6.789 0.978 1.907 1.00 0.00 C ATOM 200 CG GLN A 18 8.187 0.467 2.259 1.00 0.00 C ATOM 201 CD GLN A 18 9.251 1.524 1.956 1.00 0.00 C ATOM 202 OE1 GLN A 18 9.692 2.263 2.820 1.00 0.00 O ATOM 203 NE2 GLN A 18 9.636 1.555 0.683 1.00 0.00 N ATOM 0 H GLN A 18 5.333 0.799 -0.093 1.00 0.00 H new ATOM 0 HA GLN A 18 6.403 -1.104 1.669 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.837 1.587 1.004 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.421 1.621 2.706 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.225 0.200 3.315 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.399 -0.440 1.693 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.226 0.907 0.010 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.341 2.226 0.380 1.00 0.00 H new ATOM 210 N ARG A 19 4.068 0.797 3.029 1.00 0.00 N ATOM 211 CA ARG A 19 3.073 0.847 4.087 1.00 0.00 C ATOM 212 C ARG A 19 2.146 -0.367 4.001 1.00 0.00 C ATOM 213 O ARG A 19 2.173 -1.238 4.870 1.00 0.00 O ATOM 214 CB ARG A 19 2.237 2.125 3.997 1.00 0.00 C ATOM 215 CG ARG A 19 2.857 3.245 4.837 1.00 0.00 C ATOM 216 CD ARG A 19 1.781 4.200 5.356 1.00 0.00 C ATOM 217 NE ARG A 19 1.833 5.475 4.606 1.00 0.00 N ATOM 218 CZ ARG A 19 0.989 6.498 4.803 1.00 0.00 C ATOM 219 NH1 ARG A 19 0.024 6.402 5.728 1.00 0.00 N ATOM 220 NH2 ARG A 19 1.111 7.617 4.077 1.00 0.00 N ATOM 0 H ARG A 19 4.132 1.643 2.463 1.00 0.00 H new ATOM 0 HA ARG A 19 3.602 0.839 5.040 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.163 2.443 2.957 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.222 1.926 4.342 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.403 2.815 5.677 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.580 3.797 4.237 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.796 3.745 5.248 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.931 4.387 6.419 1.00 0.00 H new ATOM 0 HE ARG A 19 2.556 5.582 3.895 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.068 5.551 6.282 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.618 7.180 5.878 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.846 7.691 3.374 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.469 8.395 4.227 1.00 0.00 H new ATOM 231 N VAL A 20 1.345 -0.387 2.944 1.00 0.00 N ATOM 232 CA VAL A 20 0.412 -1.480 2.734 1.00 0.00 C ATOM 233 C VAL A 20 1.096 -2.804 3.080 1.00 0.00 C ATOM 234 O VAL A 20 0.480 -3.687 3.677 1.00 0.00 O ATOM 235 CB VAL A 20 -0.124 -1.442 1.301 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.383 -0.577 1.209 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.950 -0.953 0.327 1.00 0.00 C ATOM 0 H VAL A 20 1.324 0.336 2.225 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.450 -1.377 3.393 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.395 -2.459 1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.743 -0.567 0.180 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.155 -0.988 1.860 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.149 0.441 1.521 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.543 -0.935 -0.684 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.266 0.051 0.608 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.807 -1.626 0.362 1.00 0.00 H new ATOM 247 N LYS A 21 2.359 -2.900 2.693 1.00 0.00 N ATOM 248 CA LYS A 21 3.133 -4.101 2.956 1.00 0.00 C ATOM 249 C LYS A 21 3.394 -4.216 4.459 1.00 0.00 C ATOM 250 O LYS A 21 3.205 -5.281 5.046 1.00 0.00 O ATOM 251 CB LYS A 21 4.406 -4.114 2.108 1.00 0.00 C ATOM 252 CG LYS A 21 5.304 -5.296 2.484 1.00 0.00 C ATOM 253 CD LYS A 21 5.476 -6.251 1.301 1.00 0.00 C ATOM 254 CE LYS A 21 5.968 -7.621 1.771 1.00 0.00 C ATOM 255 NZ LYS A 21 6.945 -8.179 0.808 1.00 0.00 N ATOM 0 H LYS A 21 2.866 -2.166 2.199 1.00 0.00 H new ATOM 0 HA LYS A 21 2.572 -4.988 2.661 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.143 -4.174 1.052 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.950 -3.180 2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.279 -4.929 2.805 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.871 -5.832 3.329 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.527 -6.361 0.777 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.186 -5.830 0.589 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.429 -7.531 2.755 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.123 -8.301 1.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.382 -9.032 1.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.458 -8.426 -0.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.682 -7.472 0.612 1.00 0.00 H new ATOM 265 N GLU A 22 3.823 -3.106 5.039 1.00 0.00 N ATOM 266 CA GLU A 22 4.111 -3.068 6.463 1.00 0.00 C ATOM 267 C GLU A 22 2.911 -3.579 7.262 1.00 0.00 C ATOM 268 O GLU A 22 3.077 -4.230 8.292 1.00 0.00 O ATOM 269 CB GLU A 22 4.505 -1.657 6.906 1.00 0.00 C ATOM 270 CG GLU A 22 5.843 -1.668 7.647 1.00 0.00 C ATOM 271 CD GLU A 22 5.642 -1.961 9.136 1.00 0.00 C ATOM 272 OE1 GLU A 22 5.052 -3.023 9.431 1.00 0.00 O ATOM 273 OE2 GLU A 22 6.083 -1.116 9.945 1.00 0.00 O ATOM 0 H GLU A 22 3.978 -2.225 4.549 1.00 0.00 H new ATOM 0 HA GLU A 22 4.959 -3.724 6.659 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.573 -1.004 6.036 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.730 -1.246 7.553 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.499 -2.421 7.210 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.338 -0.705 7.526 1.00 0.00 H new ATOM 278 N VAL A 23 1.727 -3.264 6.756 1.00 0.00 N ATOM 279 CA VAL A 23 0.499 -3.682 7.409 1.00 0.00 C ATOM 280 C VAL A 23 0.184 -5.127 7.015 1.00 0.00 C ATOM 281 O VAL A 23 -0.230 -5.927 7.853 1.00 0.00 O ATOM 282 CB VAL A 23 -0.632 -2.710 7.071 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.984 -3.256 7.536 1.00 0.00 C ATOM 284 CG2 VAL A 23 -0.364 -1.327 7.668 1.00 0.00 C ATOM 0 H VAL A 23 1.593 -2.724 5.901 1.00 0.00 H new ATOM 0 HA VAL A 23 0.616 -3.658 8.492 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.669 -2.605 5.987 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.770 -2.545 7.283 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.182 -4.207 7.041 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.964 -3.406 8.615 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.184 -0.655 7.413 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.285 -1.408 8.752 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.568 -0.931 7.265 1.00 0.00 H new ATOM 294 N LEU A 24 0.391 -5.417 5.739 1.00 0.00 N ATOM 295 CA LEU A 24 0.134 -6.751 5.223 1.00 0.00 C ATOM 296 C LEU A 24 1.370 -7.251 4.474 1.00 0.00 C ATOM 297 O LEU A 24 1.504 -7.026 3.272 1.00 0.00 O ATOM 298 CB LEU A 24 -1.144 -6.763 4.381 1.00 0.00 C ATOM 299 CG LEU A 24 -2.302 -5.911 4.905 1.00 0.00 C ATOM 300 CD1 LEU A 24 -2.857 -5.005 3.804 1.00 0.00 C ATOM 301 CD2 LEU A 24 -3.389 -6.788 5.529 1.00 0.00 C ATOM 0 H LEU A 24 0.734 -4.751 5.047 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.045 -7.448 6.042 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.896 -6.424 3.375 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.488 -7.794 4.294 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.920 -5.262 5.694 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.679 -4.410 4.202 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.069 -4.342 3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.219 -5.617 2.978 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.200 -6.158 5.893 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.775 -7.478 4.779 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.968 -7.354 6.360 1.00 0.00 H new ATOM 312 N PRO A 25 2.265 -7.935 5.234 1.00 0.00 N ATOM 313 CA PRO A 25 3.486 -8.468 4.655 1.00 0.00 C ATOM 314 C PRO A 25 3.196 -9.713 3.813 1.00 0.00 C ATOM 315 O PRO A 25 3.691 -9.840 2.694 1.00 0.00 O ATOM 316 CB PRO A 25 4.393 -8.752 5.841 1.00 0.00 C ATOM 317 CG PRO A 25 3.485 -8.806 7.058 1.00 0.00 C ATOM 318 CD PRO A 25 2.139 -8.220 6.661 1.00 0.00 C ATOM 0 HA PRO A 25 3.962 -7.772 3.964 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.925 -9.694 5.709 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.147 -7.973 5.951 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.368 -9.834 7.402 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.919 -8.242 7.883 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.329 -8.923 6.854 1.00 0.00 H new ATOM 0 HD3 PRO A 25 1.918 -7.315 7.228 1.00 0.00 H new ATOM 323 N HIS A 26 2.395 -10.601 4.384 1.00 0.00 N ATOM 324 CA HIS A 26 2.033 -11.831 3.701 1.00 0.00 C ATOM 325 C HIS A 26 1.763 -11.536 2.224 1.00 0.00 C ATOM 326 O HIS A 26 2.504 -11.988 1.351 1.00 0.00 O ATOM 327 CB HIS A 26 0.852 -12.511 4.396 1.00 0.00 C ATOM 328 CG HIS A 26 -0.216 -11.555 4.869 1.00 0.00 C ATOM 329 ND1 HIS A 26 -1.314 -11.216 4.097 1.00 0.00 N ATOM 330 CD2 HIS A 26 -0.343 -10.871 6.042 1.00 0.00 C ATOM 331 CE1 HIS A 26 -2.060 -10.364 4.784 1.00 0.00 C ATOM 332 NE2 HIS A 26 -1.458 -10.151 5.989 1.00 0.00 N ATOM 0 H HIS A 26 1.987 -10.493 5.312 1.00 0.00 H new ATOM 0 HA HIS A 26 2.862 -12.537 3.749 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.404 -13.229 3.709 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.223 -13.076 5.251 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.346 -10.908 6.873 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.984 -9.916 4.448 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.806 -9.540 6.728 1.00 0.00 H new ATOM 339 N VAL A 27 0.700 -10.782 1.989 1.00 0.00 N ATOM 340 CA VAL A 27 0.322 -10.423 0.633 1.00 0.00 C ATOM 341 C VAL A 27 1.579 -10.078 -0.168 1.00 0.00 C ATOM 342 O VAL A 27 2.515 -9.483 0.364 1.00 0.00 O ATOM 343 CB VAL A 27 -0.700 -9.284 0.659 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.237 -8.151 1.576 1.00 0.00 C ATOM 345 CG2 VAL A 27 -0.981 -8.768 -0.754 1.00 0.00 C ATOM 0 H VAL A 27 0.088 -10.409 2.715 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.160 -11.265 0.136 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.632 -9.679 1.063 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.982 -7.355 1.576 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.113 -8.531 2.590 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.714 -7.758 1.217 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.710 -7.959 -0.708 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.056 -8.398 -1.197 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.377 -9.579 -1.365 1.00 0.00 H new ATOM 355 N PRO A 28 1.561 -10.477 -1.467 1.00 0.00 N ATOM 356 CA PRO A 28 2.688 -10.218 -2.347 1.00 0.00 C ATOM 357 C PRO A 28 2.729 -8.745 -2.764 1.00 0.00 C ATOM 358 O PRO A 28 1.796 -7.993 -2.492 1.00 0.00 O ATOM 359 CB PRO A 28 2.496 -11.162 -3.522 1.00 0.00 C ATOM 360 CG PRO A 28 1.035 -11.581 -3.486 1.00 0.00 C ATOM 361 CD PRO A 28 0.470 -11.184 -2.132 1.00 0.00 C ATOM 0 HA PRO A 28 3.649 -10.396 -1.864 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.738 -10.668 -4.463 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.153 -12.028 -3.439 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.479 -11.097 -4.289 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.942 -12.656 -3.638 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.407 -10.546 -2.241 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.159 -12.059 -1.561 1.00 0.00 H new ATOM 366 N LEU A 29 3.823 -8.380 -3.416 1.00 0.00 N ATOM 367 CA LEU A 29 3.999 -7.012 -3.873 1.00 0.00 C ATOM 368 C LEU A 29 3.352 -6.851 -5.249 1.00 0.00 C ATOM 369 O LEU A 29 2.606 -5.901 -5.483 1.00 0.00 O ATOM 370 CB LEU A 29 5.479 -6.622 -3.840 1.00 0.00 C ATOM 371 CG LEU A 29 6.100 -6.465 -2.451 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.626 -6.410 -2.535 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.522 -5.247 -1.726 1.00 0.00 C ATOM 0 H LEU A 29 4.596 -9.007 -3.639 1.00 0.00 H new ATOM 0 HA LEU A 29 3.495 -6.318 -3.200 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.045 -7.376 -4.386 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.599 -5.682 -4.378 1.00 0.00 H new ATOM 0 HG LEU A 29 5.842 -7.344 -1.861 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.042 -6.298 -1.534 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.999 -7.331 -2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.926 -5.561 -3.149 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.980 -5.158 -0.741 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.729 -4.347 -2.305 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.444 -5.367 -1.615 1.00 0.00 H new ATOM 384 N GLY A 30 3.660 -7.795 -6.127 1.00 0.00 N ATOM 385 CA GLY A 30 3.117 -7.770 -7.475 1.00 0.00 C ATOM 386 C GLY A 30 1.619 -7.461 -7.457 1.00 0.00 C ATOM 387 O GLY A 30 1.112 -6.783 -8.350 1.00 0.00 O ATOM 0 H GLY A 30 4.279 -8.582 -5.931 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.640 -7.019 -8.068 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.288 -8.732 -7.958 1.00 0.00 H new ATOM 391 N VAL A 31 0.954 -7.971 -6.431 1.00 0.00 N ATOM 392 CA VAL A 31 -0.475 -7.757 -6.286 1.00 0.00 C ATOM 393 C VAL A 31 -0.721 -6.387 -5.651 1.00 0.00 C ATOM 394 O VAL A 31 -1.557 -5.620 -6.125 1.00 0.00 O ATOM 395 CB VAL A 31 -1.098 -8.905 -5.488 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.010 -8.638 -3.984 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.545 -9.150 -5.918 1.00 0.00 C ATOM 0 H VAL A 31 1.379 -8.532 -5.692 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.961 -7.755 -7.262 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.528 -9.809 -5.701 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.460 -9.469 -3.440 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.036 -8.537 -3.693 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.543 -7.718 -3.746 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.964 -9.971 -5.335 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.133 -8.248 -5.748 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.571 -9.406 -6.977 1.00 0.00 H new ATOM 407 N ILE A 32 0.025 -6.121 -4.589 1.00 0.00 N ATOM 408 CA ILE A 32 -0.100 -4.856 -3.884 1.00 0.00 C ATOM 409 C ILE A 32 -0.079 -3.709 -4.896 1.00 0.00 C ATOM 410 O ILE A 32 -1.008 -2.904 -4.947 1.00 0.00 O ATOM 411 CB ILE A 32 0.973 -4.739 -2.799 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.618 -5.596 -1.583 1.00 0.00 C ATOM 413 CG2 ILE A 32 1.212 -3.276 -2.420 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.872 -5.963 -0.786 1.00 0.00 C ATOM 0 H ILE A 32 0.718 -6.760 -4.199 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.055 -4.803 -3.362 1.00 0.00 H new ATOM 0 HB ILE A 32 1.910 -5.124 -3.202 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.079 -5.055 -0.943 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.111 -6.504 -1.909 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.979 -3.221 -1.647 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.542 -2.722 -3.299 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.286 -2.842 -2.044 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.592 -6.572 0.073 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.556 -6.525 -1.422 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.363 -5.053 -0.441 1.00 0.00 H new ATOM 425 N GLN A 33 0.991 -3.671 -5.678 1.00 0.00 N ATOM 426 CA GLN A 33 1.145 -2.636 -6.685 1.00 0.00 C ATOM 427 C GLN A 33 -0.186 -2.390 -7.402 1.00 0.00 C ATOM 428 O GLN A 33 -0.556 -1.245 -7.655 1.00 0.00 O ATOM 429 CB GLN A 33 2.245 -3.002 -7.684 1.00 0.00 C ATOM 430 CG GLN A 33 3.611 -2.516 -7.195 1.00 0.00 C ATOM 431 CD GLN A 33 4.692 -2.774 -8.248 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.725 -2.164 -9.305 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.574 -3.706 -7.901 1.00 0.00 N ATOM 0 H GLN A 33 1.759 -4.341 -5.634 1.00 0.00 H new ATOM 0 HA GLN A 33 1.444 -1.714 -6.187 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.268 -4.083 -7.825 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.023 -2.558 -8.654 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.563 -1.450 -6.971 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.872 -3.026 -6.268 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.489 -4.179 -7.001 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.336 -3.948 -8.535 1.00 0.00 H new ATOM 440 N ARG A 34 -0.867 -3.484 -7.707 1.00 0.00 N ATOM 441 CA ARG A 34 -2.147 -3.401 -8.389 1.00 0.00 C ATOM 442 C ARG A 34 -3.247 -2.999 -7.405 1.00 0.00 C ATOM 443 O ARG A 34 -3.948 -2.010 -7.622 1.00 0.00 O ATOM 444 CB ARG A 34 -2.514 -4.739 -9.035 1.00 0.00 C ATOM 445 CG ARG A 34 -2.269 -4.705 -10.545 1.00 0.00 C ATOM 446 CD ARG A 34 -3.198 -5.678 -11.274 1.00 0.00 C ATOM 447 NE ARG A 34 -2.525 -6.215 -12.478 1.00 0.00 N ATOM 448 CZ ARG A 34 -2.366 -5.531 -13.618 1.00 0.00 C ATOM 449 NH1 ARG A 34 -2.832 -4.278 -13.718 1.00 0.00 N ATOM 450 NH2 ARG A 34 -1.743 -6.099 -14.659 1.00 0.00 N ATOM 0 H ARG A 34 -0.557 -4.432 -7.495 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.059 -2.645 -9.170 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.924 -5.538 -8.585 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.562 -4.967 -8.838 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.429 -3.694 -10.920 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.231 -4.962 -10.754 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.477 -6.495 -10.608 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.119 -5.170 -11.559 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.159 -7.166 -12.437 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.308 -3.846 -12.926 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.711 -3.757 -14.586 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.390 -7.053 -14.583 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.622 -5.578 -15.527 1.00 0.00 H new ATOM 461 N ASP A 35 -3.366 -3.785 -6.346 1.00 0.00 N ATOM 462 CA ASP A 35 -4.369 -3.523 -5.327 1.00 0.00 C ATOM 463 C ASP A 35 -4.395 -2.025 -5.016 1.00 0.00 C ATOM 464 O ASP A 35 -5.429 -1.487 -4.624 1.00 0.00 O ATOM 465 CB ASP A 35 -4.048 -4.269 -4.031 1.00 0.00 C ATOM 466 CG ASP A 35 -4.287 -5.779 -4.079 1.00 0.00 C ATOM 467 OD1 ASP A 35 -5.142 -6.194 -4.890 1.00 0.00 O ATOM 468 OD2 ASP A 35 -3.608 -6.486 -3.301 1.00 0.00 O ATOM 0 H ASP A 35 -2.784 -4.604 -6.171 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.332 -3.862 -5.708 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.004 -4.089 -3.775 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.651 -3.846 -3.227 1.00 0.00 H new ATOM 472 N LEU A 36 -3.244 -1.395 -5.203 1.00 0.00 N ATOM 473 CA LEU A 36 -3.122 0.030 -4.948 1.00 0.00 C ATOM 474 C LEU A 36 -3.897 0.804 -6.018 1.00 0.00 C ATOM 475 O LEU A 36 -4.738 1.643 -5.695 1.00 0.00 O ATOM 476 CB LEU A 36 -1.650 0.432 -4.845 1.00 0.00 C ATOM 477 CG LEU A 36 -1.035 0.374 -3.445 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.484 0.537 -3.506 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.686 1.402 -2.518 1.00 0.00 C ATOM 0 H LEU A 36 -2.388 -1.845 -5.528 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.566 0.284 -3.985 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.070 -0.216 -5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.544 1.448 -5.225 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.235 -0.611 -3.024 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.896 0.492 -2.498 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.912 -0.264 -4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.729 1.499 -3.955 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.231 1.340 -1.529 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.538 2.403 -2.924 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.754 1.197 -2.440 1.00 0.00 H new ATOM 490 N ALA A 37 -3.586 0.496 -7.268 1.00 0.00 N ATOM 491 CA ALA A 37 -4.242 1.151 -8.386 1.00 0.00 C ATOM 492 C ALA A 37 -5.757 0.990 -8.247 1.00 0.00 C ATOM 493 O ALA A 37 -6.520 1.833 -8.719 1.00 0.00 O ATOM 494 CB ALA A 37 -3.711 0.574 -9.699 1.00 0.00 C ATOM 0 H ALA A 37 -2.888 -0.199 -7.531 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.023 2.219 -8.388 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.203 1.066 -10.538 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.636 0.741 -9.761 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.915 -0.496 -9.735 1.00 0.00 H new ATOM 500 N LYS A 38 -6.148 -0.097 -7.599 1.00 0.00 N ATOM 501 CA LYS A 38 -7.558 -0.379 -7.393 1.00 0.00 C ATOM 502 C LYS A 38 -8.198 0.775 -6.619 1.00 0.00 C ATOM 503 O LYS A 38 -9.300 1.211 -6.945 1.00 0.00 O ATOM 504 CB LYS A 38 -7.740 -1.743 -6.725 1.00 0.00 C ATOM 505 CG LYS A 38 -8.160 -2.802 -7.746 1.00 0.00 C ATOM 506 CD LYS A 38 -7.280 -2.739 -8.996 1.00 0.00 C ATOM 507 CE LYS A 38 -8.101 -2.345 -10.225 1.00 0.00 C ATOM 508 NZ LYS A 38 -7.220 -2.162 -11.400 1.00 0.00 N ATOM 0 H LYS A 38 -5.513 -0.793 -7.210 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.076 -0.447 -8.350 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.809 -2.044 -6.246 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.493 -1.670 -5.941 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.090 -3.793 -7.297 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.203 -2.651 -8.023 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.477 -2.018 -8.844 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.810 -3.708 -9.164 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -8.843 -3.115 -10.436 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.646 -1.423 -10.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -7.793 -1.895 -12.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.528 -1.411 -11.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.719 -3.051 -11.600 1.00 0.00 H new ATOM 518 N THR A 39 -7.476 1.239 -5.608 1.00 0.00 N ATOM 519 CA THR A 39 -7.959 2.334 -4.785 1.00 0.00 C ATOM 520 C THR A 39 -7.063 3.562 -4.953 1.00 0.00 C ATOM 521 O THR A 39 -7.457 4.541 -5.585 1.00 0.00 O ATOM 522 CB THR A 39 -8.044 1.838 -3.340 1.00 0.00 C ATOM 523 OG1 THR A 39 -6.825 1.127 -3.145 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.130 0.777 -3.149 1.00 0.00 C ATOM 0 H THR A 39 -6.561 0.876 -5.341 1.00 0.00 H new ATOM 0 HA THR A 39 -8.955 2.652 -5.094 1.00 0.00 H new ATOM 0 HB THR A 39 -8.240 2.681 -2.677 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.548 1.203 -2.208 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.148 0.459 -2.107 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.100 1.196 -3.418 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.917 -0.081 -3.786 1.00 0.00 H new ATOM 532 N GLY A 40 -5.873 3.472 -4.376 1.00 0.00 N ATOM 533 CA GLY A 40 -4.918 4.563 -4.454 1.00 0.00 C ATOM 534 C GLY A 40 -4.680 5.184 -3.076 1.00 0.00 C ATOM 535 O GLY A 40 -4.192 6.308 -2.973 1.00 0.00 O ATOM 0 H GLY A 40 -5.549 2.659 -3.852 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.975 4.197 -4.859 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.286 5.325 -5.141 1.00 0.00 H new ATOM 539 N CYS A 41 -5.036 4.424 -2.051 1.00 0.00 N ATOM 540 CA CYS A 41 -4.868 4.884 -0.683 1.00 0.00 C ATOM 541 C CYS A 41 -4.630 3.664 0.209 1.00 0.00 C ATOM 542 O CYS A 41 -5.508 2.814 0.352 1.00 0.00 O ATOM 543 CB CYS A 41 -6.066 5.711 -0.213 1.00 0.00 C ATOM 544 SG CYS A 41 -5.675 7.495 -0.315 1.00 0.00 S ATOM 0 H CYS A 41 -5.440 3.492 -2.141 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.006 5.549 -0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.937 5.486 -0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.322 5.445 0.812 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.954 7.721 -1.373 1.00 0.00 H new ATOM 549 N VAL A 42 -3.438 3.616 0.786 1.00 0.00 N ATOM 550 CA VAL A 42 -3.074 2.514 1.660 1.00 0.00 C ATOM 551 C VAL A 42 -4.270 2.153 2.543 1.00 0.00 C ATOM 552 O VAL A 42 -4.653 0.986 2.629 1.00 0.00 O ATOM 553 CB VAL A 42 -1.825 2.876 2.465 1.00 0.00 C ATOM 554 CG1 VAL A 42 -0.578 2.863 1.578 1.00 0.00 C ATOM 555 CG2 VAL A 42 -1.992 4.230 3.159 1.00 0.00 C ATOM 0 H VAL A 42 -2.712 4.322 0.665 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.823 1.629 1.075 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.694 2.119 3.238 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.296 3.124 2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.444 1.868 1.154 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.697 3.588 0.773 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.090 4.463 3.724 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.161 5.004 2.410 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.844 4.189 3.837 1.00 0.00 H new ATOM 565 N ASP A 43 -4.828 3.174 3.177 1.00 0.00 N ATOM 566 CA ASP A 43 -5.973 2.978 4.050 1.00 0.00 C ATOM 567 C ASP A 43 -7.056 2.204 3.297 1.00 0.00 C ATOM 568 O ASP A 43 -7.483 1.138 3.739 1.00 0.00 O ATOM 569 CB ASP A 43 -6.567 4.318 4.487 1.00 0.00 C ATOM 570 CG ASP A 43 -6.122 4.803 5.868 1.00 0.00 C ATOM 571 OD1 ASP A 43 -4.917 4.652 6.161 1.00 0.00 O ATOM 572 OD2 ASP A 43 -6.998 5.316 6.599 1.00 0.00 O ATOM 0 H ASP A 43 -4.508 4.140 3.103 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.637 2.428 4.929 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.300 5.075 3.749 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.654 4.236 4.480 1.00 0.00 H new ATOM 576 N LEU A 44 -7.470 2.769 2.172 1.00 0.00 N ATOM 577 CA LEU A 44 -8.496 2.144 1.354 1.00 0.00 C ATOM 578 C LEU A 44 -8.067 0.717 1.009 1.00 0.00 C ATOM 579 O LEU A 44 -8.819 -0.231 1.231 1.00 0.00 O ATOM 580 CB LEU A 44 -8.801 3.007 0.128 1.00 0.00 C ATOM 581 CG LEU A 44 -10.136 3.755 0.152 1.00 0.00 C ATOM 582 CD1 LEU A 44 -10.254 4.629 1.402 1.00 0.00 C ATOM 583 CD2 LEU A 44 -10.333 4.564 -1.133 1.00 0.00 C ATOM 0 H LEU A 44 -7.114 3.653 1.808 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.433 2.071 1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.000 3.737 0.013 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.780 2.369 -0.756 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.939 3.019 0.198 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.212 5.149 1.393 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.189 4.002 2.292 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.445 5.359 1.413 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.289 5.086 -1.091 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.527 5.291 -1.233 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.324 3.892 -1.991 1.00 0.00 H new ATOM 594 N THR A 45 -6.861 0.608 0.472 1.00 0.00 N ATOM 595 CA THR A 45 -6.324 -0.689 0.094 1.00 0.00 C ATOM 596 C THR A 45 -6.658 -1.736 1.160 1.00 0.00 C ATOM 597 O THR A 45 -7.214 -2.787 0.848 1.00 0.00 O ATOM 598 CB THR A 45 -4.822 -0.527 -0.147 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.744 0.236 -1.348 1.00 0.00 O ATOM 600 CG2 THR A 45 -4.139 -1.849 -0.500 1.00 0.00 C ATOM 0 H THR A 45 -6.240 1.396 0.289 1.00 0.00 H new ATOM 0 HA THR A 45 -6.779 -1.052 -0.828 1.00 0.00 H new ATOM 0 HB THR A 45 -4.355 -0.105 0.743 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.405 -0.329 -2.073 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.075 -1.677 -0.661 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.273 -2.557 0.318 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.582 -2.256 -1.409 1.00 0.00 H new ATOM 608 N ILE A 46 -6.304 -1.411 2.394 1.00 0.00 N ATOM 609 CA ILE A 46 -6.560 -2.309 3.507 1.00 0.00 C ATOM 610 C ILE A 46 -7.996 -2.828 3.418 1.00 0.00 C ATOM 611 O ILE A 46 -8.220 -3.997 3.106 1.00 0.00 O ATOM 612 CB ILE A 46 -6.235 -1.623 4.835 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.731 -1.646 5.112 1.00 0.00 C ATOM 614 CG2 ILE A 46 -7.038 -2.241 5.982 1.00 0.00 C ATOM 615 CD1 ILE A 46 -4.187 -0.229 5.305 1.00 0.00 C ATOM 0 H ILE A 46 -5.842 -0.538 2.648 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.903 -3.177 3.455 1.00 0.00 H new ATOM 0 HB ILE A 46 -6.532 -0.577 4.760 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.531 -2.241 6.003 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -4.212 -2.129 4.284 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.788 -1.735 6.915 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -8.104 -2.128 5.782 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -6.795 -3.300 6.067 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -3.116 -0.274 5.500 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.367 0.356 4.403 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.690 0.242 6.149 1.00 0.00 H new