USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 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 -129:sc= 0.348 USER MOD Set 1.2: A 45 THR OG1 : rot -120:sc= -0.192 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+ -148:sc= 0.572 (180deg=0.142) USER MOD Single : A 26 HIS : no HE2:sc= -2.62 K(o=-2.6,f=-7.5!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 CYS SG : rot 41:sc= 0.556 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.485 4.945 -5.516 1.00 0.00 N ATOM 126 CA LEU A 13 3.070 3.570 -5.300 1.00 0.00 C ATOM 127 C LEU A 13 4.040 2.895 -4.329 1.00 0.00 C ATOM 128 O LEU A 13 3.621 2.348 -3.309 1.00 0.00 O ATOM 129 CB LEU A 13 2.930 2.837 -6.636 1.00 0.00 C ATOM 130 CG LEU A 13 1.551 2.244 -6.934 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.269 2.241 -8.438 1.00 0.00 C ATOM 132 CD2 LEU A 13 1.411 0.849 -6.323 1.00 0.00 C ATOM 0 HA LEU A 13 2.083 3.539 -4.839 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.186 3.530 -7.437 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.664 2.032 -6.665 1.00 0.00 H new ATOM 0 HG LEU A 13 0.798 2.878 -6.466 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.283 1.815 -8.622 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.299 3.263 -8.816 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.024 1.643 -8.949 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.422 0.450 -6.549 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.172 0.191 -6.741 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.539 0.911 -5.242 1.00 0.00 H new ATOM 143 N ALA A 14 5.316 2.956 -4.677 1.00 0.00 N ATOM 144 CA ALA A 14 6.348 2.358 -3.848 1.00 0.00 C ATOM 145 C ALA A 14 6.081 2.701 -2.381 1.00 0.00 C ATOM 146 O ALA A 14 5.929 1.808 -1.550 1.00 0.00 O ATOM 147 CB ALA A 14 7.723 2.839 -4.318 1.00 0.00 C ATOM 0 H ALA A 14 5.659 3.411 -5.523 1.00 0.00 H new ATOM 0 HA ALA A 14 6.333 1.272 -3.941 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.498 2.390 -3.696 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.876 2.545 -5.356 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.776 3.925 -4.237 1.00 0.00 H new ATOM 153 N THR A 15 6.032 3.997 -2.109 1.00 0.00 N ATOM 154 CA THR A 15 5.786 4.468 -0.758 1.00 0.00 C ATOM 155 C THR A 15 4.577 3.751 -0.154 1.00 0.00 C ATOM 156 O THR A 15 4.573 3.423 1.032 1.00 0.00 O ATOM 157 CB THR A 15 5.626 5.989 -0.809 1.00 0.00 C ATOM 158 OG1 THR A 15 6.948 6.470 -1.033 1.00 0.00 O ATOM 159 CG2 THR A 15 5.236 6.584 0.546 1.00 0.00 C ATOM 0 H THR A 15 6.159 4.735 -2.802 1.00 0.00 H new ATOM 0 HA THR A 15 6.624 4.236 -0.101 1.00 0.00 H new ATOM 0 HB THR A 15 4.870 6.249 -1.550 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.936 7.449 -1.081 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.136 7.665 0.453 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.287 6.158 0.871 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.007 6.353 1.280 1.00 0.00 H new ATOM 167 N LEU A 16 3.580 3.527 -0.998 1.00 0.00 N ATOM 168 CA LEU A 16 2.368 2.853 -0.563 1.00 0.00 C ATOM 169 C LEU A 16 2.673 1.374 -0.315 1.00 0.00 C ATOM 170 O LEU A 16 2.550 0.891 0.809 1.00 0.00 O ATOM 171 CB LEU A 16 1.236 3.089 -1.563 1.00 0.00 C ATOM 172 CG LEU A 16 0.857 4.549 -1.815 1.00 0.00 C ATOM 173 CD1 LEU A 16 -0.167 4.664 -2.947 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.367 5.219 -0.530 1.00 0.00 C ATOM 0 H LEU A 16 3.587 3.800 -1.981 1.00 0.00 H new ATOM 0 HA LEU A 16 2.018 3.269 0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.519 2.638 -2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.350 2.560 -1.210 1.00 0.00 H new ATOM 0 HG LEU A 16 1.752 5.082 -2.135 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.419 5.713 -3.105 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.255 4.250 -3.863 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.068 4.111 -2.680 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.104 6.256 -0.738 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.510 4.691 -0.156 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.157 5.188 0.220 1.00 0.00 H new ATOM 185 N ALA A 17 3.064 0.696 -1.384 1.00 0.00 N ATOM 186 CA ALA A 17 3.387 -0.717 -1.298 1.00 0.00 C ATOM 187 C ALA A 17 4.150 -0.983 0.001 1.00 0.00 C ATOM 188 O ALA A 17 4.019 -2.052 0.595 1.00 0.00 O ATOM 189 CB ALA A 17 4.181 -1.137 -2.537 1.00 0.00 C ATOM 0 H ALA A 17 3.164 1.100 -2.315 1.00 0.00 H new ATOM 0 HA ALA A 17 2.477 -1.317 -1.275 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.423 -2.198 -2.472 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.584 -0.955 -3.431 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.102 -0.557 -2.592 1.00 0.00 H new ATOM 195 N GLN A 18 4.931 0.009 0.405 1.00 0.00 N ATOM 196 CA GLN A 18 5.716 -0.105 1.622 1.00 0.00 C ATOM 197 C GLN A 18 4.796 -0.287 2.831 1.00 0.00 C ATOM 198 O GLN A 18 4.896 -1.282 3.548 1.00 0.00 O ATOM 199 CB GLN A 18 6.625 1.112 1.803 1.00 0.00 C ATOM 200 CG GLN A 18 8.035 0.825 1.283 1.00 0.00 C ATOM 201 CD GLN A 18 9.048 1.809 1.872 1.00 0.00 C ATOM 202 OE1 GLN A 18 9.636 1.582 2.916 1.00 0.00 O ATOM 203 NE2 GLN A 18 9.217 2.910 1.146 1.00 0.00 N ATOM 0 H GLN A 18 5.037 0.895 -0.089 1.00 0.00 H new ATOM 0 HA GLN A 18 6.354 -0.985 1.540 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.205 1.966 1.272 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.671 1.383 2.858 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.321 -0.195 1.541 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.046 0.894 0.195 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.692 3.036 0.281 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.872 3.629 1.454 1.00 0.00 H new ATOM 210 N ARG A 19 3.920 0.690 3.021 1.00 0.00 N ATOM 211 CA ARG A 19 2.983 0.650 4.131 1.00 0.00 C ATOM 212 C ARG A 19 2.132 -0.620 4.062 1.00 0.00 C ATOM 213 O ARG A 19 2.259 -1.504 4.907 1.00 0.00 O ATOM 214 CB ARG A 19 2.064 1.873 4.120 1.00 0.00 C ATOM 215 CG ARG A 19 2.473 2.875 5.201 1.00 0.00 C ATOM 216 CD ARG A 19 1.334 3.100 6.199 1.00 0.00 C ATOM 217 NE ARG A 19 0.700 4.415 5.955 1.00 0.00 N ATOM 218 CZ ARG A 19 -0.024 5.080 6.866 1.00 0.00 C ATOM 219 NH1 ARG A 19 -0.210 4.557 8.085 1.00 0.00 N ATOM 220 NH2 ARG A 19 -0.561 6.268 6.557 1.00 0.00 N ATOM 0 H ARG A 19 3.840 1.514 2.425 1.00 0.00 H new ATOM 0 HA ARG A 19 3.562 0.653 5.054 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.102 2.352 3.142 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.033 1.559 4.281 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.355 2.509 5.727 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.748 3.823 4.738 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.593 2.306 6.103 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.718 3.056 7.218 1.00 0.00 H new ATOM 0 HE ARG A 19 0.822 4.842 5.037 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.199 3.653 8.320 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.761 5.063 8.778 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.419 6.666 5.629 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.112 6.774 7.250 1.00 0.00 H new ATOM 231 N VAL A 20 1.283 -0.670 3.046 1.00 0.00 N ATOM 232 CA VAL A 20 0.411 -1.817 2.855 1.00 0.00 C ATOM 233 C VAL A 20 1.191 -3.099 3.149 1.00 0.00 C ATOM 234 O VAL A 20 0.666 -4.021 3.772 1.00 0.00 O ATOM 235 CB VAL A 20 -0.188 -1.790 1.448 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.513 -1.025 1.430 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.800 -1.198 0.442 1.00 0.00 C ATOM 0 H VAL A 20 1.180 0.065 2.346 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.427 -1.780 3.551 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.391 -2.819 1.152 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.917 -1.021 0.418 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.222 -1.509 2.102 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.345 0.001 1.758 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.349 -1.191 -0.550 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.050 -0.178 0.734 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.707 -1.803 0.424 1.00 0.00 H new ATOM 247 N LYS A 21 2.433 -3.118 2.685 1.00 0.00 N ATOM 248 CA LYS A 21 3.291 -4.273 2.890 1.00 0.00 C ATOM 249 C LYS A 21 3.682 -4.356 4.367 1.00 0.00 C ATOM 250 O LYS A 21 3.622 -5.428 4.968 1.00 0.00 O ATOM 251 CB LYS A 21 4.488 -4.227 1.938 1.00 0.00 C ATOM 252 CG LYS A 21 5.416 -5.421 2.166 1.00 0.00 C ATOM 253 CD LYS A 21 5.053 -6.582 1.239 1.00 0.00 C ATOM 254 CE LYS A 21 6.291 -7.411 0.887 1.00 0.00 C ATOM 255 NZ LYS A 21 5.986 -8.857 0.972 1.00 0.00 N ATOM 0 H LYS A 21 2.865 -2.352 2.168 1.00 0.00 H new ATOM 0 HA LYS A 21 2.757 -5.192 2.649 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.137 -4.227 0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.040 -3.299 2.087 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.449 -5.121 1.992 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.349 -5.745 3.204 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.310 -7.218 1.721 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.599 -6.195 0.327 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.628 -7.163 -0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.107 -7.164 1.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.837 -9.374 1.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.227 -9.011 1.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.679 -9.202 0.040 1.00 0.00 H new ATOM 265 N GLU A 22 4.073 -3.212 4.909 1.00 0.00 N ATOM 266 CA GLU A 22 4.474 -3.144 6.303 1.00 0.00 C ATOM 267 C GLU A 22 3.347 -3.650 7.205 1.00 0.00 C ATOM 268 O GLU A 22 3.591 -4.408 8.143 1.00 0.00 O ATOM 269 CB GLU A 22 4.884 -1.719 6.686 1.00 0.00 C ATOM 270 CG GLU A 22 4.649 -1.463 8.175 1.00 0.00 C ATOM 271 CD GLU A 22 5.403 -0.217 8.643 1.00 0.00 C ATOM 272 OE1 GLU A 22 4.988 0.887 8.228 1.00 0.00 O ATOM 273 OE2 GLU A 22 6.378 -0.396 9.405 1.00 0.00 O ATOM 0 H GLU A 22 4.120 -2.325 4.408 1.00 0.00 H new ATOM 0 HA GLU A 22 5.342 -3.788 6.443 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.936 -1.563 6.448 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.314 -1.002 6.096 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.582 -1.339 8.362 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.975 -2.328 8.752 1.00 0.00 H new ATOM 278 N VAL A 23 2.137 -3.210 6.890 1.00 0.00 N ATOM 279 CA VAL A 23 0.972 -3.611 7.660 1.00 0.00 C ATOM 280 C VAL A 23 0.606 -5.055 7.311 1.00 0.00 C ATOM 281 O VAL A 23 0.219 -5.830 8.185 1.00 0.00 O ATOM 282 CB VAL A 23 -0.176 -2.628 7.420 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.412 -3.020 8.233 1.00 0.00 C ATOM 284 CG2 VAL A 23 0.255 -1.195 7.734 1.00 0.00 C ATOM 0 H VAL A 23 1.939 -2.580 6.113 1.00 0.00 H new ATOM 0 HA VAL A 23 1.191 -3.581 8.727 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.441 -2.674 6.364 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.213 -2.305 8.044 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.739 -4.018 7.940 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.165 -3.017 9.295 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.579 -0.517 7.555 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.560 -1.127 8.778 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.092 -0.918 7.093 1.00 0.00 H new ATOM 294 N LEU A 24 0.742 -5.374 6.032 1.00 0.00 N ATOM 295 CA LEU A 24 0.430 -6.711 5.557 1.00 0.00 C ATOM 296 C LEU A 24 1.568 -7.208 4.663 1.00 0.00 C ATOM 297 O LEU A 24 1.556 -6.984 3.454 1.00 0.00 O ATOM 298 CB LEU A 24 -0.940 -6.732 4.877 1.00 0.00 C ATOM 299 CG LEU A 24 -2.076 -6.043 5.636 1.00 0.00 C ATOM 300 CD1 LEU A 24 -3.276 -5.797 4.720 1.00 0.00 C ATOM 301 CD2 LEU A 24 -2.462 -6.839 6.885 1.00 0.00 C ATOM 0 H LEU A 24 1.064 -4.729 5.310 1.00 0.00 H new ATOM 0 HA LEU A 24 0.355 -7.405 6.394 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.845 -6.261 3.899 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.222 -7.771 4.705 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.722 -5.068 5.972 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.069 -5.306 5.284 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.974 -5.160 3.888 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.640 -6.749 4.334 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.271 -6.328 7.406 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.791 -7.836 6.594 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.599 -6.920 7.546 1.00 0.00 H new ATOM 312 N PRO A 25 2.551 -7.890 5.310 1.00 0.00 N ATOM 313 CA PRO A 25 3.694 -8.421 4.587 1.00 0.00 C ATOM 314 C PRO A 25 3.307 -9.667 3.788 1.00 0.00 C ATOM 315 O PRO A 25 3.745 -9.839 2.650 1.00 0.00 O ATOM 316 CB PRO A 25 4.739 -8.701 5.654 1.00 0.00 C ATOM 317 CG PRO A 25 3.984 -8.756 6.973 1.00 0.00 C ATOM 318 CD PRO A 25 2.600 -8.174 6.742 1.00 0.00 C ATOM 0 HA PRO A 25 4.081 -7.725 3.842 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.254 -9.642 5.459 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.499 -7.920 5.671 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.911 -9.784 7.329 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.513 -8.190 7.740 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.821 -8.878 7.033 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.448 -7.269 7.331 1.00 0.00 H new ATOM 323 N HIS A 26 2.492 -10.502 4.413 1.00 0.00 N ATOM 324 CA HIS A 26 2.040 -11.726 3.773 1.00 0.00 C ATOM 325 C HIS A 26 1.740 -11.455 2.298 1.00 0.00 C ATOM 326 O HIS A 26 2.439 -11.953 1.417 1.00 0.00 O ATOM 327 CB HIS A 26 0.846 -12.322 4.522 1.00 0.00 C ATOM 328 CG HIS A 26 -0.023 -11.296 5.207 1.00 0.00 C ATOM 329 ND1 HIS A 26 0.304 -10.729 6.426 1.00 0.00 N ATOM 330 CD2 HIS A 26 -1.210 -10.739 4.830 1.00 0.00 C ATOM 331 CE1 HIS A 26 -0.650 -9.872 6.759 1.00 0.00 C ATOM 332 NE2 HIS A 26 -1.588 -9.881 5.769 1.00 0.00 N ATOM 0 H HIS A 26 2.132 -10.356 5.356 1.00 0.00 H new ATOM 0 HA HIS A 26 2.831 -12.475 3.814 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.236 -12.889 3.819 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.213 -13.028 5.267 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.138 -10.936 6.975 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.750 -10.959 3.921 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.680 -9.272 7.656 1.00 0.00 H new ATOM 339 N VAL A 27 0.700 -10.666 2.075 1.00 0.00 N ATOM 340 CA VAL A 27 0.297 -10.322 0.721 1.00 0.00 C ATOM 341 C VAL A 27 1.539 -9.973 -0.101 1.00 0.00 C ATOM 342 O VAL A 27 2.475 -9.359 0.410 1.00 0.00 O ATOM 343 CB VAL A 27 -0.735 -9.194 0.754 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.254 -8.034 1.627 1.00 0.00 C ATOM 345 CG2 VAL A 27 -1.067 -8.714 -0.661 1.00 0.00 C ATOM 0 H VAL A 27 0.123 -10.254 2.809 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.185 -11.171 0.237 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.649 -9.590 1.198 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.007 -7.246 1.632 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.092 -8.388 2.645 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.680 -7.640 1.226 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.803 -7.912 -0.610 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.161 -8.345 -1.142 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.474 -9.543 -1.240 1.00 0.00 H new ATOM 355 N PRO A 28 1.507 -10.390 -1.396 1.00 0.00 N ATOM 356 CA PRO A 28 2.619 -10.127 -2.294 1.00 0.00 C ATOM 357 C PRO A 28 2.637 -8.661 -2.730 1.00 0.00 C ATOM 358 O PRO A 28 1.687 -7.923 -2.476 1.00 0.00 O ATOM 359 CB PRO A 28 2.422 -11.090 -3.454 1.00 0.00 C ATOM 360 CG PRO A 28 0.968 -11.526 -3.392 1.00 0.00 C ATOM 361 CD PRO A 28 0.416 -11.118 -2.035 1.00 0.00 C ATOM 0 HA PRO A 28 3.589 -10.285 -1.822 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.644 -10.606 -4.405 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.091 -11.947 -3.368 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.395 -11.059 -4.193 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.887 -12.604 -3.529 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.470 -10.492 -2.140 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.124 -11.989 -1.448 1.00 0.00 H new ATOM 366 N LEU A 29 3.728 -8.283 -3.380 1.00 0.00 N ATOM 367 CA LEU A 29 3.882 -6.919 -3.854 1.00 0.00 C ATOM 368 C LEU A 29 3.202 -6.777 -5.216 1.00 0.00 C ATOM 369 O LEU A 29 2.476 -5.813 -5.455 1.00 0.00 O ATOM 370 CB LEU A 29 5.358 -6.517 -3.859 1.00 0.00 C ATOM 371 CG LEU A 29 6.029 -6.410 -2.487 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.535 -6.662 -2.592 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.717 -5.065 -1.829 1.00 0.00 C ATOM 0 H LEU A 29 4.514 -8.898 -3.589 1.00 0.00 H new ATOM 0 HA LEU A 29 3.388 -6.223 -3.177 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.910 -7.243 -4.456 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.450 -5.555 -4.363 1.00 0.00 H new ATOM 0 HG LEU A 29 5.617 -7.187 -1.843 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.987 -6.580 -1.604 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.710 -7.662 -2.989 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.982 -5.924 -3.258 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.205 -5.014 -0.856 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.084 -4.257 -2.462 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.639 -4.964 -1.700 1.00 0.00 H new ATOM 384 N GLY A 30 3.460 -7.752 -6.076 1.00 0.00 N ATOM 385 CA GLY A 30 2.881 -7.747 -7.409 1.00 0.00 C ATOM 386 C GLY A 30 1.386 -7.432 -7.356 1.00 0.00 C ATOM 387 O GLY A 30 0.867 -6.719 -8.214 1.00 0.00 O ATOM 0 H GLY A 30 4.062 -8.551 -5.876 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.390 -7.008 -8.028 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.035 -8.718 -7.880 1.00 0.00 H new ATOM 391 N VAL A 31 0.734 -7.979 -6.341 1.00 0.00 N ATOM 392 CA VAL A 31 -0.693 -7.766 -6.165 1.00 0.00 C ATOM 393 C VAL A 31 -0.924 -6.388 -5.537 1.00 0.00 C ATOM 394 O VAL A 31 -1.781 -5.632 -5.992 1.00 0.00 O ATOM 395 CB VAL A 31 -1.295 -8.906 -5.342 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.163 -8.631 -3.843 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.756 -9.147 -5.729 1.00 0.00 C ATOM 0 H VAL A 31 1.168 -8.570 -5.631 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.203 -7.775 -7.129 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.734 -9.813 -5.565 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.599 -9.457 -3.282 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.109 -8.532 -3.583 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.687 -7.708 -3.595 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.161 -9.962 -5.130 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.335 -8.241 -5.548 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.814 -9.409 -6.785 1.00 0.00 H new ATOM 407 N ILE A 32 -0.145 -6.106 -4.504 1.00 0.00 N ATOM 408 CA ILE A 32 -0.254 -4.835 -3.810 1.00 0.00 C ATOM 409 C ILE A 32 -0.242 -3.697 -4.833 1.00 0.00 C ATOM 410 O ILE A 32 -1.181 -2.906 -4.896 1.00 0.00 O ATOM 411 CB ILE A 32 0.835 -4.712 -2.742 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.527 -5.608 -1.540 1.00 0.00 C ATOM 413 CG2 ILE A 32 1.038 -3.252 -2.331 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.796 -5.905 -0.739 1.00 0.00 C ATOM 0 H ILE A 32 0.565 -6.736 -4.131 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.202 -4.774 -3.275 1.00 0.00 H new ATOM 0 HB ILE A 32 1.775 -5.059 -3.171 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.207 -5.122 -0.898 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.082 -6.542 -1.883 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.817 -3.193 -1.571 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.335 -2.667 -3.201 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.107 -2.855 -1.927 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.550 -6.543 0.109 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.519 -6.413 -1.378 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.225 -4.971 -0.377 1.00 0.00 H new ATOM 425 N GLN A 33 0.831 -3.653 -5.609 1.00 0.00 N ATOM 426 CA GLN A 33 0.977 -2.625 -6.625 1.00 0.00 C ATOM 427 C GLN A 33 -0.300 -2.523 -7.464 1.00 0.00 C ATOM 428 O GLN A 33 -0.804 -1.426 -7.702 1.00 0.00 O ATOM 429 CB GLN A 33 2.194 -2.900 -7.512 1.00 0.00 C ATOM 430 CG GLN A 33 3.490 -2.502 -6.801 1.00 0.00 C ATOM 431 CD GLN A 33 4.711 -2.855 -7.652 1.00 0.00 C ATOM 432 OE1 GLN A 33 5.117 -2.121 -8.537 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.272 -4.019 -7.335 1.00 0.00 N ATOM 0 H GLN A 33 1.607 -4.313 -5.555 1.00 0.00 H new ATOM 0 HA GLN A 33 1.139 -1.669 -6.127 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.228 -3.958 -7.772 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.101 -2.345 -8.445 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.482 -1.432 -6.595 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.553 -3.011 -5.839 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.881 -4.585 -6.582 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.093 -4.345 -7.845 1.00 0.00 H new ATOM 440 N ARG A 34 -0.784 -3.680 -7.889 1.00 0.00 N ATOM 441 CA ARG A 34 -1.991 -3.735 -8.695 1.00 0.00 C ATOM 442 C ARG A 34 -3.194 -3.246 -7.884 1.00 0.00 C ATOM 443 O ARG A 34 -3.866 -2.292 -8.278 1.00 0.00 O ATOM 444 CB ARG A 34 -2.262 -5.158 -9.187 1.00 0.00 C ATOM 445 CG ARG A 34 -3.380 -5.175 -10.231 1.00 0.00 C ATOM 446 CD ARG A 34 -3.175 -6.310 -11.237 1.00 0.00 C ATOM 447 NE ARG A 34 -3.083 -5.760 -12.608 1.00 0.00 N ATOM 448 CZ ARG A 34 -2.953 -6.510 -13.711 1.00 0.00 C ATOM 449 NH1 ARG A 34 -2.895 -7.845 -13.610 1.00 0.00 N ATOM 450 NH2 ARG A 34 -2.878 -5.926 -14.914 1.00 0.00 N ATOM 0 H ARG A 34 -0.362 -4.587 -7.690 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.842 -3.087 -9.558 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.352 -5.577 -9.617 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.538 -5.792 -8.344 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.343 -5.294 -9.735 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.407 -4.220 -10.756 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.266 -6.861 -10.996 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.003 -7.017 -11.174 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.121 -4.747 -12.720 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.950 -8.290 -12.694 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.796 -8.416 -14.449 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.920 -4.910 -14.991 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.779 -6.497 -15.753 1.00 0.00 H new ATOM 461 N ASP A 35 -3.429 -3.920 -6.769 1.00 0.00 N ATOM 462 CA ASP A 35 -4.538 -3.566 -5.900 1.00 0.00 C ATOM 463 C ASP A 35 -4.565 -2.049 -5.707 1.00 0.00 C ATOM 464 O ASP A 35 -5.584 -1.405 -5.956 1.00 0.00 O ATOM 465 CB ASP A 35 -4.389 -4.216 -4.523 1.00 0.00 C ATOM 466 CG ASP A 35 -5.684 -4.330 -3.717 1.00 0.00 C ATOM 467 OD1 ASP A 35 -6.375 -5.357 -3.898 1.00 0.00 O ATOM 468 OD2 ASP A 35 -5.955 -3.390 -2.940 1.00 0.00 O ATOM 0 H ASP A 35 -2.870 -4.710 -6.447 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.458 -3.919 -6.367 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.971 -5.214 -4.653 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.667 -3.641 -3.943 1.00 0.00 H new ATOM 472 N LEU A 36 -3.433 -1.521 -5.264 1.00 0.00 N ATOM 473 CA LEU A 36 -3.313 -0.091 -5.035 1.00 0.00 C ATOM 474 C LEU A 36 -3.934 0.664 -6.213 1.00 0.00 C ATOM 475 O LEU A 36 -4.797 1.519 -6.021 1.00 0.00 O ATOM 476 CB LEU A 36 -1.857 0.288 -4.760 1.00 0.00 C ATOM 477 CG LEU A 36 -1.363 0.061 -3.329 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.165 0.030 -3.276 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.949 1.105 -2.376 1.00 0.00 C ATOM 0 H LEU A 36 -2.591 -2.058 -5.058 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.867 0.199 -4.142 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.220 -0.281 -5.438 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.724 1.341 -5.006 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.716 -0.915 -2.995 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.490 -0.133 -2.248 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.535 -0.779 -3.906 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.561 0.980 -3.636 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.583 0.922 -1.366 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.646 2.102 -2.697 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.037 1.036 -2.385 1.00 0.00 H new ATOM 490 N ALA A 37 -3.470 0.320 -7.405 1.00 0.00 N ATOM 491 CA ALA A 37 -3.967 0.955 -8.613 1.00 0.00 C ATOM 492 C ALA A 37 -5.482 1.136 -8.502 1.00 0.00 C ATOM 493 O ALA A 37 -6.029 2.125 -8.986 1.00 0.00 O ATOM 494 CB ALA A 37 -3.569 0.119 -9.831 1.00 0.00 C ATOM 0 H ALA A 37 -2.755 -0.391 -7.560 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.524 1.943 -8.737 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.942 0.596 -10.737 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.483 0.044 -9.881 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.998 -0.879 -9.743 1.00 0.00 H new ATOM 500 N LYS A 38 -6.117 0.166 -7.860 1.00 0.00 N ATOM 501 CA LYS A 38 -7.558 0.206 -7.678 1.00 0.00 C ATOM 502 C LYS A 38 -7.923 1.392 -6.784 1.00 0.00 C ATOM 503 O LYS A 38 -8.751 2.222 -7.155 1.00 0.00 O ATOM 504 CB LYS A 38 -8.070 -1.138 -7.156 1.00 0.00 C ATOM 505 CG LYS A 38 -7.495 -2.298 -7.972 1.00 0.00 C ATOM 506 CD LYS A 38 -7.508 -1.976 -9.466 1.00 0.00 C ATOM 507 CE LYS A 38 -8.940 -1.865 -9.992 1.00 0.00 C ATOM 508 NZ LYS A 38 -9.377 -3.148 -10.585 1.00 0.00 N ATOM 0 H LYS A 38 -5.659 -0.653 -7.459 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.058 0.362 -8.634 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -7.794 -1.254 -6.108 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -9.159 -1.160 -7.203 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.474 -2.503 -7.649 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.076 -3.201 -7.786 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.978 -1.040 -9.644 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.975 -2.753 -10.014 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.611 -1.586 -9.180 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.998 -1.074 -10.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.351 -3.054 -10.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -8.747 -3.398 -11.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.341 -3.895 -9.862 1.00 0.00 H new ATOM 518 N THR A 39 -7.284 1.436 -5.624 1.00 0.00 N ATOM 519 CA THR A 39 -7.530 2.507 -4.675 1.00 0.00 C ATOM 520 C THR A 39 -6.492 3.619 -4.843 1.00 0.00 C ATOM 521 O THR A 39 -6.797 4.682 -5.381 1.00 0.00 O ATOM 522 CB THR A 39 -7.547 1.900 -3.271 1.00 0.00 C ATOM 523 OG1 THR A 39 -6.264 1.296 -3.137 1.00 0.00 O ATOM 524 CG2 THR A 39 -8.525 0.729 -3.151 1.00 0.00 C ATOM 0 H THR A 39 -6.596 0.747 -5.320 1.00 0.00 H new ATOM 0 HA THR A 39 -8.497 2.978 -4.853 1.00 0.00 H new ATOM 0 HB THR A 39 -7.812 2.670 -2.547 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.369 0.369 -2.836 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.498 0.335 -2.135 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.534 1.073 -3.380 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.241 -0.056 -3.852 1.00 0.00 H new ATOM 532 N GLY A 40 -5.287 3.334 -4.372 1.00 0.00 N ATOM 533 CA GLY A 40 -4.202 4.296 -4.464 1.00 0.00 C ATOM 534 C GLY A 40 -4.171 5.207 -3.234 1.00 0.00 C ATOM 535 O GLY A 40 -3.856 6.391 -3.343 1.00 0.00 O ATOM 0 H GLY A 40 -5.038 2.451 -3.926 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.252 3.770 -4.556 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.321 4.899 -5.364 1.00 0.00 H new ATOM 539 N CYS A 41 -4.502 4.619 -2.094 1.00 0.00 N ATOM 540 CA CYS A 41 -4.516 5.362 -0.845 1.00 0.00 C ATOM 541 C CYS A 41 -4.436 4.363 0.310 1.00 0.00 C ATOM 542 O CYS A 41 -5.380 3.612 0.553 1.00 0.00 O ATOM 543 CB CYS A 41 -5.747 6.263 -0.737 1.00 0.00 C ATOM 544 SG CYS A 41 -5.353 7.940 -1.351 1.00 0.00 S ATOM 0 H CYS A 41 -4.763 3.637 -2.009 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.655 6.029 -0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.569 5.840 -1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.079 6.315 0.300 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.622 7.849 -2.422 1.00 0.00 H new ATOM 549 N VAL A 42 -3.300 4.383 0.992 1.00 0.00 N ATOM 550 CA VAL A 42 -3.085 3.488 2.116 1.00 0.00 C ATOM 551 C VAL A 42 -4.372 3.392 2.939 1.00 0.00 C ATOM 552 O VAL A 42 -5.203 4.298 2.906 1.00 0.00 O ATOM 553 CB VAL A 42 -1.883 3.958 2.937 1.00 0.00 C ATOM 554 CG1 VAL A 42 -0.597 3.894 2.113 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.113 5.369 3.485 1.00 0.00 C ATOM 0 H VAL A 42 -2.518 5.006 0.787 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.848 2.484 1.765 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.771 3.282 3.785 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.242 4.234 2.721 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.421 2.867 1.793 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.694 4.536 1.237 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.244 5.680 4.065 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.263 6.061 2.656 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.996 5.372 4.124 1.00 0.00 H new ATOM 565 N ASP A 43 -4.495 2.285 3.657 1.00 0.00 N ATOM 566 CA ASP A 43 -5.666 2.059 4.487 1.00 0.00 C ATOM 567 C ASP A 43 -6.807 1.530 3.618 1.00 0.00 C ATOM 568 O ASP A 43 -7.385 0.485 3.913 1.00 0.00 O ATOM 569 CB ASP A 43 -6.135 3.358 5.144 1.00 0.00 C ATOM 570 CG ASP A 43 -6.873 3.183 6.472 1.00 0.00 C ATOM 571 OD1 ASP A 43 -6.172 3.091 7.503 1.00 0.00 O ATOM 572 OD2 ASP A 43 -8.121 3.142 6.427 1.00 0.00 O ATOM 0 H ASP A 43 -3.804 1.536 3.681 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.397 1.341 5.261 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -5.268 3.997 5.309 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -6.790 3.883 4.449 1.00 0.00 H new ATOM 576 N LEU A 44 -7.099 2.276 2.562 1.00 0.00 N ATOM 577 CA LEU A 44 -8.161 1.894 1.647 1.00 0.00 C ATOM 578 C LEU A 44 -7.877 0.494 1.096 1.00 0.00 C ATOM 579 O LEU A 44 -8.801 -0.282 0.860 1.00 0.00 O ATOM 580 CB LEU A 44 -8.341 2.957 0.561 1.00 0.00 C ATOM 581 CG LEU A 44 -9.724 3.606 0.481 1.00 0.00 C ATOM 582 CD1 LEU A 44 -10.019 4.426 1.739 1.00 0.00 C ATOM 583 CD2 LEU A 44 -9.864 4.443 -0.792 1.00 0.00 C ATOM 0 H LEU A 44 -6.619 3.143 2.320 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.115 1.842 2.172 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -7.602 3.742 0.722 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.118 2.503 -0.405 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.470 2.813 0.430 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.008 4.876 1.656 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.989 3.775 2.613 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.271 5.211 1.845 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -10.856 4.893 -0.824 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.109 5.229 -0.796 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -9.727 3.804 -1.664 1.00 0.00 H new ATOM 594 N THR A 45 -6.596 0.217 0.908 1.00 0.00 N ATOM 595 CA THR A 45 -6.178 -1.074 0.390 1.00 0.00 C ATOM 596 C THR A 45 -6.422 -2.171 1.429 1.00 0.00 C ATOM 597 O THR A 45 -7.032 -3.195 1.124 1.00 0.00 O ATOM 598 CB THR A 45 -4.714 -0.961 -0.040 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.766 -0.215 -1.254 1.00 0.00 O ATOM 600 CG2 THR A 45 -4.120 -2.308 -0.456 1.00 0.00 C ATOM 0 H THR A 45 -5.833 0.865 1.105 1.00 0.00 H new ATOM 0 HA THR A 45 -6.767 -1.358 -0.482 1.00 0.00 H new ATOM 0 HB THR A 45 -4.127 -0.543 0.777 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.386 -0.749 -1.983 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.080 -2.171 -0.752 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.171 -3.002 0.383 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.686 -2.711 -1.296 1.00 0.00 H new ATOM 608 N ILE A 46 -5.935 -1.918 2.634 1.00 0.00 N ATOM 609 CA ILE A 46 -6.093 -2.870 3.721 1.00 0.00 C ATOM 610 C ILE A 46 -7.526 -3.404 3.720 1.00 0.00 C ATOM 611 O ILE A 46 -7.756 -4.578 3.432 1.00 0.00 O ATOM 612 CB ILE A 46 -5.671 -2.243 5.050 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.148 -2.255 5.205 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.372 -2.924 6.226 1.00 0.00 C ATOM 615 CD1 ILE A 46 -3.568 -0.850 5.036 1.00 0.00 C ATOM 0 H ILE A 46 -5.430 -1.067 2.882 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.433 -3.725 3.577 1.00 0.00 H new ATOM 0 HB ILE A 46 -5.986 -1.199 5.049 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -3.882 -2.646 6.187 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.709 -2.925 4.466 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.053 -2.458 7.159 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -7.451 -2.818 6.117 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -6.112 -3.982 6.241 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.485 -0.887 5.151 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.815 -0.471 4.044 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.991 -0.189 5.792 1.00 0.00 H new