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 180:sc= 0.211 USER MOD Set 1.2: A 45 THR OG1 : rot -150:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 21 LYS NZ :NH3+ -161:sc= -0.0267 (180deg=-0.354) USER MOD Single : A 26 HIS : no HD1:sc= -0.175 X(o=-0.18,f=-0.38) USER MOD Single : A 33 GLN : amide:sc=-0.00255 X(o=-0.0025,f=-0.33) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 CYS SG : rot 39:sc= 0.109 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.852 4.582 -6.005 1.00 0.00 N ATOM 126 CA LEU A 13 3.292 3.271 -5.726 1.00 0.00 C ATOM 127 C LEU A 13 4.207 2.526 -4.753 1.00 0.00 C ATOM 128 O LEU A 13 3.762 2.073 -3.700 1.00 0.00 O ATOM 129 CB LEU A 13 3.032 2.512 -7.029 1.00 0.00 C ATOM 130 CG LEU A 13 1.567 2.395 -7.456 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.452 1.801 -8.861 1.00 0.00 C ATOM 132 CD2 LEU A 13 0.759 1.599 -6.429 1.00 0.00 C ATOM 0 HA LEU A 13 2.321 3.367 -5.240 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.585 3.004 -7.829 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.442 1.507 -6.929 1.00 0.00 H new ATOM 0 HG LEU A 13 1.141 3.397 -7.494 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.401 1.728 -9.140 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.973 2.443 -9.571 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.900 0.807 -8.874 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.278 1.531 -6.756 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.177 0.597 -6.335 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.802 2.102 -5.463 1.00 0.00 H new ATOM 143 N ALA A 14 5.470 2.422 -5.140 1.00 0.00 N ATOM 144 CA ALA A 14 6.452 1.739 -4.314 1.00 0.00 C ATOM 145 C ALA A 14 6.282 2.180 -2.858 1.00 0.00 C ATOM 146 O ALA A 14 5.997 1.360 -1.987 1.00 0.00 O ATOM 147 CB ALA A 14 7.857 2.025 -4.850 1.00 0.00 C ATOM 0 H ALA A 14 5.836 2.799 -6.014 1.00 0.00 H new ATOM 0 HA ALA A 14 6.302 0.660 -4.351 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.594 1.513 -4.231 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.934 1.667 -5.877 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.045 3.098 -4.824 1.00 0.00 H new ATOM 153 N THR A 15 6.466 3.474 -2.640 1.00 0.00 N ATOM 154 CA THR A 15 6.336 4.033 -1.305 1.00 0.00 C ATOM 155 C THR A 15 5.168 3.379 -0.564 1.00 0.00 C ATOM 156 O THR A 15 5.350 2.814 0.513 1.00 0.00 O ATOM 157 CB THR A 15 6.198 5.550 -1.440 1.00 0.00 C ATOM 158 OG1 THR A 15 7.540 6.012 -1.562 1.00 0.00 O ATOM 159 CG2 THR A 15 5.693 6.208 -0.153 1.00 0.00 C ATOM 0 H THR A 15 6.704 4.151 -3.365 1.00 0.00 H new ATOM 0 HA THR A 15 7.219 3.825 -0.701 1.00 0.00 H new ATOM 0 HB THR A 15 5.516 5.781 -2.258 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.543 6.987 -1.656 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.613 7.285 -0.302 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.714 5.803 0.103 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.392 6.005 0.658 1.00 0.00 H new ATOM 167 N LEU A 16 3.995 3.478 -1.171 1.00 0.00 N ATOM 168 CA LEU A 16 2.797 2.903 -0.583 1.00 0.00 C ATOM 169 C LEU A 16 3.031 1.415 -0.311 1.00 0.00 C ATOM 170 O LEU A 16 2.857 0.951 0.815 1.00 0.00 O ATOM 171 CB LEU A 16 1.579 3.183 -1.465 1.00 0.00 C ATOM 172 CG LEU A 16 1.160 4.650 -1.583 1.00 0.00 C ATOM 173 CD1 LEU A 16 0.238 4.861 -2.785 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.529 5.147 -0.281 1.00 0.00 C ATOM 0 H LEU A 16 3.848 3.948 -2.064 1.00 0.00 H new ATOM 0 HA LEU A 16 2.581 3.373 0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.785 2.803 -2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.734 2.615 -1.075 1.00 0.00 H new ATOM 0 HG LEU A 16 2.055 5.248 -1.755 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.045 5.912 -2.846 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.758 4.572 -3.698 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.657 4.250 -2.669 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.240 6.192 -0.392 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.353 4.549 -0.053 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.250 5.054 0.531 1.00 0.00 H new ATOM 185 N ALA A 17 3.421 0.709 -1.362 1.00 0.00 N ATOM 186 CA ALA A 17 3.680 -0.717 -1.252 1.00 0.00 C ATOM 187 C ALA A 17 4.394 -0.999 0.072 1.00 0.00 C ATOM 188 O ALA A 17 4.169 -2.038 0.693 1.00 0.00 O ATOM 189 CB ALA A 17 4.489 -1.184 -2.463 1.00 0.00 C ATOM 0 H ALA A 17 3.564 1.098 -2.294 1.00 0.00 H new ATOM 0 HA ALA A 17 2.746 -1.279 -1.249 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.683 -2.253 -2.380 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.925 -0.987 -3.375 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.436 -0.645 -2.498 1.00 0.00 H new ATOM 195 N GLN A 18 5.239 -0.059 0.465 1.00 0.00 N ATOM 196 CA GLN A 18 5.987 -0.193 1.703 1.00 0.00 C ATOM 197 C GLN A 18 5.032 -0.261 2.896 1.00 0.00 C ATOM 198 O GLN A 18 5.088 -1.202 3.687 1.00 0.00 O ATOM 199 CB GLN A 18 6.988 0.952 1.867 1.00 0.00 C ATOM 200 CG GLN A 18 8.365 0.423 2.271 1.00 0.00 C ATOM 201 CD GLN A 18 9.415 1.536 2.228 1.00 0.00 C ATOM 202 OE1 GLN A 18 9.105 2.713 2.142 1.00 0.00 O ATOM 203 NE2 GLN A 18 10.670 1.100 2.289 1.00 0.00 N ATOM 0 H GLN A 18 5.423 0.800 -0.053 1.00 0.00 H new ATOM 0 HA GLN A 18 6.553 -1.123 1.662 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.068 1.507 0.932 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.627 1.650 2.622 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.317 0.003 3.276 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.659 -0.385 1.601 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.860 0.100 2.360 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.443 1.765 2.265 1.00 0.00 H new ATOM 210 N ARG A 19 4.177 0.747 2.986 1.00 0.00 N ATOM 211 CA ARG A 19 3.211 0.813 4.070 1.00 0.00 C ATOM 212 C ARG A 19 2.259 -0.383 4.005 1.00 0.00 C ATOM 213 O ARG A 19 2.290 -1.253 4.873 1.00 0.00 O ATOM 214 CB ARG A 19 2.398 2.108 4.005 1.00 0.00 C ATOM 215 CG ARG A 19 3.306 3.332 4.140 1.00 0.00 C ATOM 216 CD ARG A 19 2.872 4.209 5.317 1.00 0.00 C ATOM 217 NE ARG A 19 3.580 5.508 5.268 1.00 0.00 N ATOM 218 CZ ARG A 19 4.838 5.693 5.690 1.00 0.00 C ATOM 219 NH1 ARG A 19 5.534 4.666 6.194 1.00 0.00 N ATOM 220 NH2 ARG A 19 5.400 6.907 5.608 1.00 0.00 N ATOM 0 H ARG A 19 4.133 1.524 2.327 1.00 0.00 H new ATOM 0 HA ARG A 19 3.764 0.791 5.009 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.857 2.155 3.060 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.653 2.114 4.800 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.338 3.010 4.283 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.278 3.914 3.219 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.795 4.371 5.283 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.088 3.703 6.258 1.00 0.00 H new ATOM 0 HE ARG A 19 3.079 6.312 4.890 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.106 3.742 6.257 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.492 4.808 6.515 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.870 7.690 5.224 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.358 7.048 5.929 1.00 0.00 H new ATOM 231 N VAL A 20 1.433 -0.386 2.969 1.00 0.00 N ATOM 232 CA VAL A 20 0.473 -1.459 2.780 1.00 0.00 C ATOM 233 C VAL A 20 1.130 -2.794 3.137 1.00 0.00 C ATOM 234 O VAL A 20 0.517 -3.637 3.788 1.00 0.00 O ATOM 235 CB VAL A 20 -0.074 -1.426 1.351 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.326 -0.551 1.264 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.995 -0.955 0.365 1.00 0.00 C ATOM 0 H VAL A 20 1.409 0.339 2.251 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.381 -1.329 3.444 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.356 -2.442 1.077 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.695 -0.544 0.238 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.096 -0.951 1.924 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.081 0.467 1.568 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.580 -0.941 -0.643 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.323 0.048 0.636 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.845 -1.636 0.397 1.00 0.00 H new ATOM 247 N LYS A 21 2.371 -2.943 2.695 1.00 0.00 N ATOM 248 CA LYS A 21 3.118 -4.161 2.961 1.00 0.00 C ATOM 249 C LYS A 21 3.369 -4.283 4.464 1.00 0.00 C ATOM 250 O LYS A 21 3.111 -5.329 5.058 1.00 0.00 O ATOM 251 CB LYS A 21 4.395 -4.200 2.119 1.00 0.00 C ATOM 252 CG LYS A 21 5.233 -5.436 2.450 1.00 0.00 C ATOM 253 CD LYS A 21 5.418 -6.320 1.216 1.00 0.00 C ATOM 254 CE LYS A 21 5.933 -7.708 1.607 1.00 0.00 C ATOM 255 NZ LYS A 21 6.962 -7.599 2.665 1.00 0.00 N ATOM 0 H LYS A 21 2.877 -2.241 2.155 1.00 0.00 H new ATOM 0 HA LYS A 21 2.540 -5.035 2.663 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.137 -4.205 1.060 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.982 -3.299 2.300 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.207 -5.128 2.830 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.748 -6.007 3.241 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.470 -6.416 0.687 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.120 -5.848 0.528 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.105 -8.324 1.958 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.353 -8.206 0.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.523 -8.474 2.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.587 -6.794 2.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.500 -7.452 3.585 1.00 0.00 H new ATOM 265 N GLU A 22 3.870 -3.198 5.038 1.00 0.00 N ATOM 266 CA GLU A 22 4.159 -3.171 6.462 1.00 0.00 C ATOM 267 C GLU A 22 2.967 -3.709 7.256 1.00 0.00 C ATOM 268 O GLU A 22 3.138 -4.510 8.174 1.00 0.00 O ATOM 269 CB GLU A 22 4.529 -1.758 6.919 1.00 0.00 C ATOM 270 CG GLU A 22 5.584 -1.799 8.027 1.00 0.00 C ATOM 271 CD GLU A 22 5.066 -2.561 9.249 1.00 0.00 C ATOM 272 OE1 GLU A 22 4.055 -2.099 9.819 1.00 0.00 O ATOM 273 OE2 GLU A 22 5.694 -3.588 9.584 1.00 0.00 O ATOM 0 H GLU A 22 4.083 -2.332 4.543 1.00 0.00 H new ATOM 0 HA GLU A 22 5.017 -3.816 6.651 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.908 -1.185 6.072 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.638 -1.243 7.279 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.490 -2.276 7.654 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.854 -0.783 8.315 1.00 0.00 H new ATOM 278 N VAL A 23 1.785 -3.247 6.874 1.00 0.00 N ATOM 279 CA VAL A 23 0.565 -3.672 7.540 1.00 0.00 C ATOM 280 C VAL A 23 0.318 -5.153 7.244 1.00 0.00 C ATOM 281 O VAL A 23 -0.022 -5.921 8.143 1.00 0.00 O ATOM 282 CB VAL A 23 -0.601 -2.776 7.117 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.941 -3.389 7.529 1.00 0.00 C ATOM 284 CG2 VAL A 23 -0.444 -1.366 7.688 1.00 0.00 C ATOM 0 H VAL A 23 1.646 -2.583 6.112 1.00 0.00 H new ATOM 0 HA VAL A 23 0.663 -3.567 8.621 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.588 -2.700 6.030 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.753 -2.732 7.217 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.058 -4.362 7.052 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.968 -3.510 8.612 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.286 -0.750 7.372 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.418 -1.415 8.777 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.484 -0.927 7.323 1.00 0.00 H new ATOM 294 N LEU A 24 0.500 -5.510 5.982 1.00 0.00 N ATOM 295 CA LEU A 24 0.301 -6.886 5.557 1.00 0.00 C ATOM 296 C LEU A 24 1.487 -7.326 4.698 1.00 0.00 C ATOM 297 O LEU A 24 1.485 -7.134 3.483 1.00 0.00 O ATOM 298 CB LEU A 24 -1.053 -7.042 4.862 1.00 0.00 C ATOM 299 CG LEU A 24 -2.286 -6.760 5.723 1.00 0.00 C ATOM 300 CD1 LEU A 24 -3.460 -6.289 4.863 1.00 0.00 C ATOM 301 CD2 LEU A 24 -2.650 -7.978 6.573 1.00 0.00 C ATOM 0 H LEU A 24 0.783 -4.871 5.239 1.00 0.00 H new ATOM 0 HA LEU A 24 0.268 -7.550 6.421 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.076 -6.375 4.001 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.127 -8.060 4.479 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.045 -5.948 6.410 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.323 -6.096 5.500 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.183 -5.374 4.339 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.711 -7.061 4.136 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.530 -7.751 7.176 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.865 -8.825 5.922 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.815 -8.227 7.228 1.00 0.00 H new ATOM 312 N PRO A 25 2.500 -7.925 5.380 1.00 0.00 N ATOM 313 CA PRO A 25 3.691 -8.395 4.692 1.00 0.00 C ATOM 314 C PRO A 25 3.404 -9.683 3.918 1.00 0.00 C ATOM 315 O PRO A 25 4.108 -10.006 2.963 1.00 0.00 O ATOM 316 CB PRO A 25 4.730 -8.577 5.786 1.00 0.00 C ATOM 317 CG PRO A 25 3.954 -8.652 7.091 1.00 0.00 C ATOM 318 CD PRO A 25 2.539 -8.170 6.819 1.00 0.00 C ATOM 0 HA PRO A 25 4.046 -7.694 3.937 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.312 -9.485 5.625 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.434 -7.745 5.798 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.943 -9.674 7.471 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.428 -8.034 7.853 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.803 -8.918 7.113 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.315 -7.263 7.381 1.00 0.00 H new ATOM 323 N HIS A 26 2.371 -10.384 4.360 1.00 0.00 N ATOM 324 CA HIS A 26 1.983 -11.630 3.720 1.00 0.00 C ATOM 325 C HIS A 26 1.655 -11.370 2.248 1.00 0.00 C ATOM 326 O HIS A 26 2.284 -11.941 1.358 1.00 0.00 O ATOM 327 CB HIS A 26 0.830 -12.293 4.477 1.00 0.00 C ATOM 328 CG HIS A 26 0.927 -12.166 5.978 1.00 0.00 C ATOM 329 ND1 HIS A 26 0.192 -11.243 6.701 1.00 0.00 N ATOM 330 CD2 HIS A 26 1.680 -12.853 6.884 1.00 0.00 C ATOM 331 CE1 HIS A 26 0.496 -11.378 7.984 1.00 0.00 C ATOM 332 NE2 HIS A 26 1.419 -12.376 8.095 1.00 0.00 N ATOM 0 H HIS A 26 1.790 -10.113 5.154 1.00 0.00 H new ATOM 0 HA HIS A 26 2.814 -12.334 3.752 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.110 -11.852 4.145 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.796 -13.350 4.214 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.372 -13.650 6.655 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.085 -10.800 8.798 1.00 0.00 H new ATOM 0 HE2 HIS A 26 1.839 -12.702 8.965 1.00 0.00 H new ATOM 339 N VAL A 27 0.671 -10.509 2.038 1.00 0.00 N ATOM 340 CA VAL A 27 0.251 -10.168 0.689 1.00 0.00 C ATOM 341 C VAL A 27 1.487 -9.904 -0.174 1.00 0.00 C ATOM 342 O VAL A 27 2.472 -9.341 0.302 1.00 0.00 O ATOM 343 CB VAL A 27 -0.716 -8.982 0.726 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.162 -7.849 1.594 1.00 0.00 C ATOM 345 CG2 VAL A 27 -1.030 -8.487 -0.686 1.00 0.00 C ATOM 0 H VAL A 27 0.152 -10.037 2.779 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.291 -10.999 0.236 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.648 -9.324 1.176 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.868 -7.019 1.603 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.013 -8.210 2.612 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.790 -7.510 1.186 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.719 -7.644 -0.631 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.108 -8.171 -1.174 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.487 -9.293 -1.261 1.00 0.00 H new ATOM 355 N PRO A 28 1.392 -10.335 -1.459 1.00 0.00 N ATOM 356 CA PRO A 28 2.491 -10.151 -2.393 1.00 0.00 C ATOM 357 C PRO A 28 2.584 -8.694 -2.851 1.00 0.00 C ATOM 358 O PRO A 28 1.666 -7.907 -2.621 1.00 0.00 O ATOM 359 CB PRO A 28 2.204 -11.115 -3.533 1.00 0.00 C ATOM 360 CG PRO A 28 0.728 -11.462 -3.424 1.00 0.00 C ATOM 361 CD PRO A 28 0.242 -11.005 -2.058 1.00 0.00 C ATOM 0 HA PRO A 28 3.463 -10.362 -1.946 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.428 -10.658 -4.497 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.822 -12.009 -3.453 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.161 -10.971 -4.215 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.578 -12.535 -3.543 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.608 -10.329 -2.146 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.084 -11.850 -1.451 1.00 0.00 H new ATOM 366 N LEU A 29 3.700 -8.378 -3.491 1.00 0.00 N ATOM 367 CA LEU A 29 3.925 -7.030 -3.983 1.00 0.00 C ATOM 368 C LEU A 29 3.212 -6.856 -5.325 1.00 0.00 C ATOM 369 O LEU A 29 2.498 -5.876 -5.531 1.00 0.00 O ATOM 370 CB LEU A 29 5.422 -6.722 -4.038 1.00 0.00 C ATOM 371 CG LEU A 29 6.111 -6.500 -2.689 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.592 -6.165 -2.878 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.382 -5.434 -1.869 1.00 0.00 C ATOM 0 H LEU A 29 4.459 -9.033 -3.680 1.00 0.00 H new ATOM 0 HA LEU A 29 3.498 -6.298 -3.297 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.923 -7.544 -4.549 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.567 -5.831 -4.649 1.00 0.00 H new ATOM 0 HG LEU A 29 6.061 -7.430 -2.123 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.058 -6.012 -1.904 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.088 -6.988 -3.392 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.686 -5.256 -3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.892 -5.296 -0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.378 -4.492 -2.418 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.355 -5.753 -1.688 1.00 0.00 H new ATOM 384 N GLY A 30 3.431 -7.823 -6.205 1.00 0.00 N ATOM 385 CA GLY A 30 2.818 -7.789 -7.522 1.00 0.00 C ATOM 386 C GLY A 30 1.343 -7.394 -7.432 1.00 0.00 C ATOM 387 O GLY A 30 0.865 -6.583 -8.223 1.00 0.00 O ATOM 0 H GLY A 30 4.024 -8.634 -6.031 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.350 -7.080 -8.156 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.908 -8.768 -7.994 1.00 0.00 H new ATOM 391 N VAL A 31 0.664 -7.985 -6.459 1.00 0.00 N ATOM 392 CA VAL A 31 -0.747 -7.704 -6.255 1.00 0.00 C ATOM 393 C VAL A 31 -0.900 -6.321 -5.618 1.00 0.00 C ATOM 394 O VAL A 31 -1.698 -5.507 -6.080 1.00 0.00 O ATOM 395 CB VAL A 31 -1.387 -8.819 -5.425 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.266 -8.526 -3.927 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.848 -9.031 -5.825 1.00 0.00 C ATOM 0 H VAL A 31 1.065 -8.657 -5.804 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.275 -7.683 -7.209 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.846 -9.742 -5.631 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.729 -9.334 -3.360 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.213 -8.449 -3.655 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.770 -7.587 -3.698 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.279 -9.829 -5.220 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.407 -8.110 -5.662 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.901 -9.306 -6.878 1.00 0.00 H new ATOM 407 N ILE A 32 -0.123 -6.099 -4.568 1.00 0.00 N ATOM 408 CA ILE A 32 -0.163 -4.829 -3.863 1.00 0.00 C ATOM 409 C ILE A 32 -0.075 -3.686 -4.877 1.00 0.00 C ATOM 410 O ILE A 32 -0.961 -2.835 -4.938 1.00 0.00 O ATOM 411 CB ILE A 32 0.921 -4.780 -2.786 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.529 -5.629 -1.574 1.00 0.00 C ATOM 413 CG2 ILE A 32 1.240 -3.336 -2.394 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.765 -6.067 -0.787 1.00 0.00 C ATOM 0 H ILE A 32 0.538 -6.777 -4.188 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.110 -4.716 -3.335 1.00 0.00 H new ATOM 0 HB ILE A 32 1.833 -5.210 -3.200 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.136 -5.058 -0.926 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.025 -6.507 -1.905 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.014 -3.330 -1.627 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.593 -2.791 -3.269 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.341 -2.857 -2.006 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.457 -6.669 0.068 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.416 -6.658 -1.431 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.304 -5.187 -0.437 1.00 0.00 H new ATOM 425 N GLN A 33 1.003 -3.702 -5.647 1.00 0.00 N ATOM 426 CA GLN A 33 1.219 -2.678 -6.654 1.00 0.00 C ATOM 427 C GLN A 33 -0.089 -2.366 -7.383 1.00 0.00 C ATOM 428 O GLN A 33 -0.469 -1.203 -7.515 1.00 0.00 O ATOM 429 CB GLN A 33 2.310 -3.100 -7.641 1.00 0.00 C ATOM 430 CG GLN A 33 3.702 -2.890 -7.044 1.00 0.00 C ATOM 431 CD GLN A 33 4.787 -3.422 -7.982 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.704 -4.519 -8.510 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.806 -2.587 -8.158 1.00 0.00 N ATOM 0 H GLN A 33 1.737 -4.409 -5.593 1.00 0.00 H new ATOM 0 HA GLN A 33 1.559 -1.771 -6.154 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.179 -4.149 -7.906 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.215 -2.524 -8.562 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.865 -1.828 -6.858 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.769 -3.396 -6.081 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.812 -1.683 -7.685 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.582 -2.850 -8.766 1.00 0.00 H new ATOM 440 N ARG A 34 -0.744 -3.424 -7.837 1.00 0.00 N ATOM 441 CA ARG A 34 -2.002 -3.278 -8.549 1.00 0.00 C ATOM 442 C ARG A 34 -3.110 -2.848 -7.586 1.00 0.00 C ATOM 443 O ARG A 34 -3.728 -1.801 -7.773 1.00 0.00 O ATOM 444 CB ARG A 34 -2.406 -4.588 -9.227 1.00 0.00 C ATOM 445 CG ARG A 34 -1.955 -4.611 -10.689 1.00 0.00 C ATOM 446 CD ARG A 34 -3.082 -5.094 -11.605 1.00 0.00 C ATOM 447 NE ARG A 34 -2.631 -6.266 -12.387 1.00 0.00 N ATOM 448 CZ ARG A 34 -2.438 -7.486 -11.870 1.00 0.00 C ATOM 449 NH1 ARG A 34 -2.654 -7.702 -10.564 1.00 0.00 N ATOM 450 NH2 ARG A 34 -2.027 -8.491 -12.655 1.00 0.00 N ATOM 0 H ARG A 34 -0.427 -4.387 -7.725 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.863 -2.514 -9.314 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.964 -5.429 -8.693 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.488 -4.710 -9.175 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.639 -3.613 -10.991 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.090 -5.265 -10.796 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.957 -5.358 -11.011 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.384 -4.292 -12.278 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.456 -6.136 -13.383 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.965 -6.937 -9.965 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.507 -8.631 -10.170 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.861 -8.327 -13.648 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.880 -9.420 -12.260 1.00 0.00 H new ATOM 461 N ASP A 35 -3.328 -3.677 -6.576 1.00 0.00 N ATOM 462 CA ASP A 35 -4.350 -3.396 -5.583 1.00 0.00 C ATOM 463 C ASP A 35 -4.328 -1.904 -5.244 1.00 0.00 C ATOM 464 O ASP A 35 -5.378 -1.286 -5.074 1.00 0.00 O ATOM 465 CB ASP A 35 -4.096 -4.178 -4.293 1.00 0.00 C ATOM 466 CG ASP A 35 -4.875 -5.488 -4.167 1.00 0.00 C ATOM 467 OD1 ASP A 35 -5.362 -5.962 -5.216 1.00 0.00 O ATOM 468 OD2 ASP A 35 -4.966 -5.987 -3.025 1.00 0.00 O ATOM 0 H ASP A 35 -2.813 -4.544 -6.424 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.314 -3.691 -5.998 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.031 -4.398 -4.223 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.346 -3.541 -3.445 1.00 0.00 H new ATOM 472 N LEU A 36 -3.120 -1.368 -5.155 1.00 0.00 N ATOM 473 CA LEU A 36 -2.947 0.040 -4.839 1.00 0.00 C ATOM 474 C LEU A 36 -3.712 0.885 -5.859 1.00 0.00 C ATOM 475 O LEU A 36 -4.621 1.631 -5.496 1.00 0.00 O ATOM 476 CB LEU A 36 -1.460 0.389 -4.742 1.00 0.00 C ATOM 477 CG LEU A 36 -0.755 -0.030 -3.451 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.757 0.169 -3.563 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.342 0.704 -2.244 1.00 0.00 C ATOM 0 H LEU A 36 -2.251 -1.883 -5.296 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.368 0.265 -3.859 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.943 -0.075 -5.582 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.352 1.467 -4.858 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.929 -1.095 -3.296 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.234 -0.136 -2.632 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.144 -0.435 -4.384 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.972 1.220 -3.753 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.823 0.388 -1.339 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.219 1.779 -2.377 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.403 0.469 -2.155 1.00 0.00 H new ATOM 490 N ALA A 37 -3.318 0.739 -7.115 1.00 0.00 N ATOM 491 CA ALA A 37 -3.955 1.480 -8.191 1.00 0.00 C ATOM 492 C ALA A 37 -5.462 1.216 -8.162 1.00 0.00 C ATOM 493 O ALA A 37 -6.260 2.125 -8.390 1.00 0.00 O ATOM 494 CB ALA A 37 -3.320 1.089 -9.527 1.00 0.00 C ATOM 0 H ALA A 37 -2.565 0.118 -7.412 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.805 2.552 -8.061 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.798 1.645 -10.334 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.256 1.323 -9.506 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.453 0.020 -9.694 1.00 0.00 H new ATOM 500 N LYS A 38 -5.807 -0.031 -7.881 1.00 0.00 N ATOM 501 CA LYS A 38 -7.204 -0.426 -7.820 1.00 0.00 C ATOM 502 C LYS A 38 -7.998 0.640 -7.063 1.00 0.00 C ATOM 503 O LYS A 38 -9.032 1.105 -7.541 1.00 0.00 O ATOM 504 CB LYS A 38 -7.339 -1.829 -7.226 1.00 0.00 C ATOM 505 CG LYS A 38 -7.828 -2.826 -8.280 1.00 0.00 C ATOM 506 CD LYS A 38 -6.733 -3.118 -9.309 1.00 0.00 C ATOM 507 CE LYS A 38 -7.099 -2.540 -10.677 1.00 0.00 C ATOM 508 NZ LYS A 38 -5.908 -2.493 -11.554 1.00 0.00 N ATOM 0 H LYS A 38 -5.143 -0.782 -7.693 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.626 -0.487 -8.823 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.377 -2.155 -6.831 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.037 -1.808 -6.389 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.133 -3.753 -7.795 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.708 -2.426 -8.784 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -5.788 -2.692 -8.971 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.585 -4.195 -9.393 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.875 -3.149 -11.140 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.510 -1.537 -10.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.173 -2.098 -12.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.179 -1.893 -11.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.533 -3.455 -11.683 1.00 0.00 H new ATOM 518 N THR A 39 -7.484 0.998 -5.895 1.00 0.00 N ATOM 519 CA THR A 39 -8.133 2.000 -5.068 1.00 0.00 C ATOM 520 C THR A 39 -7.294 3.279 -5.024 1.00 0.00 C ATOM 521 O THR A 39 -7.663 4.289 -5.619 1.00 0.00 O ATOM 522 CB THR A 39 -8.380 1.388 -3.687 1.00 0.00 C ATOM 523 OG1 THR A 39 -7.123 0.817 -3.332 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.332 0.191 -3.740 1.00 0.00 C ATOM 0 H THR A 39 -6.626 0.612 -5.502 1.00 0.00 H new ATOM 0 HA THR A 39 -9.096 2.293 -5.486 1.00 0.00 H new ATOM 0 HB THR A 39 -8.788 2.147 -3.020 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.190 0.405 -2.445 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.474 -0.206 -2.735 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.293 0.508 -4.144 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.908 -0.583 -4.379 1.00 0.00 H new ATOM 532 N GLY A 40 -6.180 3.193 -4.312 1.00 0.00 N ATOM 533 CA GLY A 40 -5.285 4.331 -4.181 1.00 0.00 C ATOM 534 C GLY A 40 -5.252 4.841 -2.739 1.00 0.00 C ATOM 535 O GLY A 40 -5.071 6.034 -2.504 1.00 0.00 O ATOM 0 H GLY A 40 -5.876 2.353 -3.820 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.280 4.045 -4.492 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.609 5.131 -4.846 1.00 0.00 H new ATOM 539 N CYS A 41 -5.430 3.912 -1.812 1.00 0.00 N ATOM 540 CA CYS A 41 -5.424 4.252 -0.399 1.00 0.00 C ATOM 541 C CYS A 41 -4.997 3.013 0.391 1.00 0.00 C ATOM 542 O CYS A 41 -5.738 2.034 0.465 1.00 0.00 O ATOM 543 CB CYS A 41 -6.782 4.783 0.061 1.00 0.00 C ATOM 544 SG CYS A 41 -6.733 6.608 0.181 1.00 0.00 S ATOM 0 H CYS A 41 -5.579 2.923 -2.012 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.713 5.059 -0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.558 4.477 -0.641 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.041 4.354 1.029 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.044 7.090 -0.810 1.00 0.00 H new ATOM 549 N VAL A 42 -3.805 3.097 0.963 1.00 0.00 N ATOM 550 CA VAL A 42 -3.271 1.995 1.747 1.00 0.00 C ATOM 551 C VAL A 42 -4.390 1.392 2.598 1.00 0.00 C ATOM 552 O VAL A 42 -4.592 0.178 2.594 1.00 0.00 O ATOM 553 CB VAL A 42 -2.079 2.473 2.577 1.00 0.00 C ATOM 554 CG1 VAL A 42 -0.861 2.738 1.689 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.442 3.716 3.394 1.00 0.00 C ATOM 0 H VAL A 42 -3.193 3.911 0.900 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.899 1.206 1.094 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.818 1.677 3.275 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.028 3.077 2.305 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.581 1.820 1.173 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.106 3.506 0.956 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.577 4.035 3.975 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.743 4.519 2.721 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.265 3.480 4.069 1.00 0.00 H new ATOM 565 N ASP A 43 -5.088 2.267 3.306 1.00 0.00 N ATOM 566 CA ASP A 43 -6.181 1.835 4.161 1.00 0.00 C ATOM 567 C ASP A 43 -7.194 1.047 3.328 1.00 0.00 C ATOM 568 O ASP A 43 -7.491 -0.106 3.635 1.00 0.00 O ATOM 569 CB ASP A 43 -6.906 3.033 4.776 1.00 0.00 C ATOM 570 CG ASP A 43 -6.046 3.911 5.686 1.00 0.00 C ATOM 571 OD1 ASP A 43 -5.880 3.519 6.861 1.00 0.00 O ATOM 572 OD2 ASP A 43 -5.575 4.957 5.188 1.00 0.00 O ATOM 0 H ASP A 43 -4.918 3.273 3.305 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.763 1.219 4.957 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.304 3.650 3.971 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.759 2.668 5.349 1.00 0.00 H new ATOM 576 N LEU A 44 -7.694 1.700 2.289 1.00 0.00 N ATOM 577 CA LEU A 44 -8.666 1.075 1.409 1.00 0.00 C ATOM 578 C LEU A 44 -8.161 -0.310 1.000 1.00 0.00 C ATOM 579 O LEU A 44 -8.894 -1.294 1.091 1.00 0.00 O ATOM 580 CB LEU A 44 -8.983 1.989 0.224 1.00 0.00 C ATOM 581 CG LEU A 44 -10.380 2.613 0.212 1.00 0.00 C ATOM 582 CD1 LEU A 44 -10.593 3.503 1.438 1.00 0.00 C ATOM 583 CD2 LEU A 44 -10.632 3.367 -1.095 1.00 0.00 C ATOM 0 H LEU A 44 -7.444 2.656 2.037 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.612 0.929 1.930 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.248 2.793 0.204 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.855 1.417 -0.695 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.114 1.809 0.266 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.594 3.934 1.405 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.484 2.907 2.344 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.853 4.303 1.440 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.632 3.801 -1.078 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.894 4.161 -1.205 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.550 2.677 -1.935 1.00 0.00 H new ATOM 594 N THR A 45 -6.912 -0.343 0.558 1.00 0.00 N ATOM 595 CA THR A 45 -6.301 -1.591 0.135 1.00 0.00 C ATOM 596 C THR A 45 -6.509 -2.673 1.196 1.00 0.00 C ATOM 597 O THR A 45 -7.068 -3.730 0.908 1.00 0.00 O ATOM 598 CB THR A 45 -4.828 -1.314 -0.172 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.840 -0.801 -1.502 1.00 0.00 O ATOM 600 CG2 THR A 45 -4.001 -2.598 -0.276 1.00 0.00 C ATOM 0 H THR A 45 -6.307 0.475 0.484 1.00 0.00 H new ATOM 0 HA THR A 45 -6.770 -1.975 -0.771 1.00 0.00 H new ATOM 0 HB THR A 45 -4.410 -0.674 0.605 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.000 -1.034 -1.950 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.963 -2.346 -0.495 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.051 -3.141 0.668 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.399 -3.223 -1.075 1.00 0.00 H new ATOM 608 N ILE A 46 -6.045 -2.373 2.400 1.00 0.00 N ATOM 609 CA ILE A 46 -6.173 -3.307 3.505 1.00 0.00 C ATOM 610 C ILE A 46 -7.569 -3.932 3.481 1.00 0.00 C ATOM 611 O ILE A 46 -7.708 -5.154 3.511 1.00 0.00 O ATOM 612 CB ILE A 46 -5.830 -2.621 4.829 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.317 -2.595 5.057 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.573 -3.275 5.995 1.00 0.00 C ATOM 615 CD1 ILE A 46 -3.832 -1.175 5.353 1.00 0.00 C ATOM 0 H ILE A 46 -5.580 -1.496 2.634 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.457 -4.122 3.399 1.00 0.00 H new ATOM 0 HB ILE A 46 -6.166 -1.586 4.774 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.059 -3.252 5.888 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.806 -2.981 4.175 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.311 -2.768 6.924 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -7.648 -3.198 5.830 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -6.291 -4.326 6.063 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.754 -1.184 5.511 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.069 -0.526 4.510 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.327 -0.801 6.249 1.00 0.00 H new