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 Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.762 X(o=-0.76,f=-0.75) USER MOD Single : A 21 LYS NZ :NH3+ 152:sc= -1.57! (180deg=-1.91!) USER MOD Single : A 26 HIS : no HD1:sc= -3.36 K(o=-3.4,f=-1.7) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.046) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.089 USER MOD Single : A 41 CYS SG : rot 35:sc= 0.364 USER MOD Single : A 45 THR OG1 : rot 90:sc= -0.112 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.756 4.998 -5.558 1.00 0.00 N ATOM 126 CA LEU A 13 3.203 3.658 -5.458 1.00 0.00 C ATOM 127 C LEU A 13 4.090 2.811 -4.542 1.00 0.00 C ATOM 128 O LEU A 13 3.591 2.107 -3.667 1.00 0.00 O ATOM 129 CB LEU A 13 3.004 3.054 -6.850 1.00 0.00 C ATOM 130 CG LEU A 13 1.614 2.484 -7.141 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.483 2.081 -8.610 1.00 0.00 C ATOM 132 CD2 LEU A 13 1.288 1.325 -6.197 1.00 0.00 C ATOM 0 HA LEU A 13 2.212 3.689 -5.004 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.223 3.822 -7.592 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.737 2.259 -6.988 1.00 0.00 H new ATOM 0 HG LEU A 13 0.878 3.267 -6.956 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.486 1.679 -8.790 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.641 2.954 -9.242 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.228 1.322 -8.847 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.295 0.938 -6.425 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.025 0.532 -6.326 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.312 1.678 -5.166 1.00 0.00 H new ATOM 143 N ALA A 14 5.390 2.909 -4.776 1.00 0.00 N ATOM 144 CA ALA A 14 6.352 2.162 -3.983 1.00 0.00 C ATOM 145 C ALA A 14 6.142 2.480 -2.501 1.00 0.00 C ATOM 146 O ALA A 14 5.938 1.577 -1.692 1.00 0.00 O ATOM 147 CB ALA A 14 7.769 2.491 -4.455 1.00 0.00 C ATOM 0 H ALA A 14 5.800 3.494 -5.504 1.00 0.00 H new ATOM 0 HA ALA A 14 6.206 1.090 -4.114 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.490 1.931 -3.860 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.875 2.219 -5.505 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.953 3.559 -4.337 1.00 0.00 H new ATOM 153 N THR A 15 6.199 3.767 -2.191 1.00 0.00 N ATOM 154 CA THR A 15 6.018 4.217 -0.822 1.00 0.00 C ATOM 155 C THR A 15 4.801 3.534 -0.194 1.00 0.00 C ATOM 156 O THR A 15 4.807 3.220 0.997 1.00 0.00 O ATOM 157 CB THR A 15 5.920 5.743 -0.833 1.00 0.00 C ATOM 158 OG1 THR A 15 7.234 6.173 -1.180 1.00 0.00 O ATOM 159 CG2 THR A 15 5.693 6.326 0.563 1.00 0.00 C ATOM 0 H THR A 15 6.368 4.513 -2.866 1.00 0.00 H new ATOM 0 HA THR A 15 6.867 3.938 -0.198 1.00 0.00 H new ATOM 0 HB THR A 15 5.106 6.049 -1.490 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.260 7.152 -1.212 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.631 7.412 0.498 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.763 5.933 0.974 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.523 6.048 1.213 1.00 0.00 H new ATOM 167 N LEU A 16 3.788 3.324 -1.020 1.00 0.00 N ATOM 168 CA LEU A 16 2.567 2.684 -0.561 1.00 0.00 C ATOM 169 C LEU A 16 2.835 1.197 -0.321 1.00 0.00 C ATOM 170 O LEU A 16 2.740 0.720 0.809 1.00 0.00 O ATOM 171 CB LEU A 16 1.420 2.953 -1.538 1.00 0.00 C ATOM 172 CG LEU A 16 1.041 4.421 -1.740 1.00 0.00 C ATOM 173 CD1 LEU A 16 0.144 4.592 -2.966 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.402 5.001 -0.476 1.00 0.00 C ATOM 0 H LEU A 16 3.787 3.586 -2.006 1.00 0.00 H new ATOM 0 HA LEU A 16 2.249 3.109 0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.688 2.531 -2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.538 2.416 -1.189 1.00 0.00 H new ATOM 0 HG LEU A 16 1.954 4.987 -1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.111 5.645 -3.087 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.671 4.242 -3.854 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.769 4.011 -2.833 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.142 6.046 -0.646 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.499 4.438 -0.232 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.107 4.933 0.352 1.00 0.00 H new ATOM 185 N ALA A 17 3.164 0.505 -1.402 1.00 0.00 N ATOM 186 CA ALA A 17 3.446 -0.917 -1.324 1.00 0.00 C ATOM 187 C ALA A 17 4.252 -1.204 -0.055 1.00 0.00 C ATOM 188 O ALA A 17 4.148 -2.287 0.519 1.00 0.00 O ATOM 189 CB ALA A 17 4.177 -1.364 -2.591 1.00 0.00 C ATOM 0 H ALA A 17 3.241 0.904 -2.338 1.00 0.00 H new ATOM 0 HA ALA A 17 2.520 -1.488 -1.263 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.388 -2.432 -2.532 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.551 -1.166 -3.461 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.113 -0.813 -2.684 1.00 0.00 H new ATOM 195 N GLN A 18 5.037 -0.214 0.346 1.00 0.00 N ATOM 196 CA GLN A 18 5.859 -0.346 1.536 1.00 0.00 C ATOM 197 C GLN A 18 4.977 -0.451 2.781 1.00 0.00 C ATOM 198 O GLN A 18 5.114 -1.388 3.567 1.00 0.00 O ATOM 199 CB GLN A 18 6.841 0.820 1.656 1.00 0.00 C ATOM 200 CG GLN A 18 8.158 0.505 0.944 1.00 0.00 C ATOM 201 CD GLN A 18 8.770 -0.793 1.474 1.00 0.00 C ATOM 202 OE1 GLN A 18 8.931 -0.991 2.666 1.00 0.00 O ATOM 203 NE2 GLN A 18 9.102 -1.663 0.523 1.00 0.00 N ATOM 0 H GLN A 18 5.121 0.683 -0.133 1.00 0.00 H new ATOM 0 HA GLN A 18 6.443 -1.262 1.451 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.398 1.719 1.227 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.034 1.031 2.708 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.984 0.418 -0.129 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.859 1.327 1.088 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.940 -1.433 -0.457 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.519 -2.559 0.775 1.00 0.00 H new ATOM 210 N ARG A 19 4.092 0.524 2.925 1.00 0.00 N ATOM 211 CA ARG A 19 3.188 0.553 4.062 1.00 0.00 C ATOM 212 C ARG A 19 2.236 -0.644 4.014 1.00 0.00 C ATOM 213 O ARG A 19 2.306 -1.533 4.863 1.00 0.00 O ATOM 214 CB ARG A 19 2.369 1.845 4.082 1.00 0.00 C ATOM 215 CG ARG A 19 2.915 2.823 5.126 1.00 0.00 C ATOM 216 CD ARG A 19 3.554 4.041 4.455 1.00 0.00 C ATOM 217 NE ARG A 19 4.435 4.742 5.416 1.00 0.00 N ATOM 218 CZ ARG A 19 3.992 5.434 6.475 1.00 0.00 C ATOM 219 NH1 ARG A 19 2.677 5.521 6.715 1.00 0.00 N ATOM 220 NH2 ARG A 19 4.865 6.039 7.293 1.00 0.00 N ATOM 0 H ARG A 19 3.982 1.300 2.273 1.00 0.00 H new ATOM 0 HA ARG A 19 3.793 0.505 4.967 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.391 2.310 3.096 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.326 1.616 4.303 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.108 3.147 5.783 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.652 2.319 5.751 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.129 3.727 3.584 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.779 4.719 4.098 1.00 0.00 H new ATOM 0 HE ARG A 19 5.442 4.696 5.263 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.013 5.061 6.092 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.339 6.047 7.521 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.866 5.973 7.109 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.528 6.566 8.099 1.00 0.00 H new ATOM 231 N VAL A 20 1.368 -0.630 3.013 1.00 0.00 N ATOM 232 CA VAL A 20 0.403 -1.703 2.844 1.00 0.00 C ATOM 233 C VAL A 20 1.076 -3.042 3.155 1.00 0.00 C ATOM 234 O VAL A 20 0.456 -3.933 3.733 1.00 0.00 O ATOM 235 CB VAL A 20 -0.199 -1.649 1.439 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.452 -0.771 1.413 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.832 -1.162 0.419 1.00 0.00 C ATOM 0 H VAL A 20 1.313 0.108 2.311 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.425 -1.585 3.543 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.493 -2.661 1.161 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.860 -0.750 0.403 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.196 -1.179 2.097 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.193 0.242 1.721 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.378 -1.133 -0.572 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.170 -0.163 0.693 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.683 -1.843 0.408 1.00 0.00 H new ATOM 247 N LYS A 21 2.336 -3.140 2.758 1.00 0.00 N ATOM 248 CA LYS A 21 3.100 -4.355 2.987 1.00 0.00 C ATOM 249 C LYS A 21 3.553 -4.400 4.446 1.00 0.00 C ATOM 250 O LYS A 21 3.312 -5.384 5.145 1.00 0.00 O ATOM 251 CB LYS A 21 4.250 -4.461 1.983 1.00 0.00 C ATOM 252 CG LYS A 21 5.032 -5.761 2.181 1.00 0.00 C ATOM 253 CD LYS A 21 4.285 -6.950 1.570 1.00 0.00 C ATOM 254 CE LYS A 21 5.222 -8.143 1.372 1.00 0.00 C ATOM 255 NZ LYS A 21 5.456 -8.383 -0.069 1.00 0.00 N ATOM 0 H LYS A 21 2.847 -2.398 2.279 1.00 0.00 H new ATOM 0 HA LYS A 21 2.477 -5.234 2.819 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.856 -4.420 0.968 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.919 -3.608 2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.016 -5.671 1.722 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.191 -5.935 3.245 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.458 -7.237 2.219 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.853 -6.659 0.612 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.171 -7.955 1.874 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.790 -9.033 1.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.388 -8.824 -0.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.718 -9.015 -0.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.426 -7.478 -0.581 1.00 0.00 H new ATOM 265 N GLU A 22 4.200 -3.323 4.866 1.00 0.00 N ATOM 266 CA GLU A 22 4.688 -3.227 6.232 1.00 0.00 C ATOM 267 C GLU A 22 3.610 -3.688 7.215 1.00 0.00 C ATOM 268 O GLU A 22 3.902 -4.403 8.172 1.00 0.00 O ATOM 269 CB GLU A 22 5.149 -1.804 6.550 1.00 0.00 C ATOM 270 CG GLU A 22 6.676 -1.703 6.525 1.00 0.00 C ATOM 271 CD GLU A 22 7.233 -1.465 7.931 1.00 0.00 C ATOM 272 OE1 GLU A 22 7.186 -2.425 8.730 1.00 0.00 O ATOM 273 OE2 GLU A 22 7.692 -0.328 8.174 1.00 0.00 O ATOM 0 H GLU A 22 4.398 -2.509 4.284 1.00 0.00 H new ATOM 0 HA GLU A 22 5.551 -3.885 6.336 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.723 -1.110 5.826 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.778 -1.508 7.531 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.098 -2.620 6.113 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.979 -0.889 5.867 1.00 0.00 H new ATOM 278 N VAL A 23 2.386 -3.260 6.944 1.00 0.00 N ATOM 279 CA VAL A 23 1.262 -3.619 7.792 1.00 0.00 C ATOM 280 C VAL A 23 0.840 -5.058 7.489 1.00 0.00 C ATOM 281 O VAL A 23 0.580 -5.838 8.404 1.00 0.00 O ATOM 282 CB VAL A 23 0.125 -2.612 7.610 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.059 -2.952 8.516 1.00 0.00 C ATOM 284 CG2 VAL A 23 0.613 -1.183 7.859 1.00 0.00 C ATOM 0 H VAL A 23 2.148 -2.668 6.149 1.00 0.00 H new ATOM 0 HA VAL A 23 1.549 -3.578 8.843 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.215 -2.675 6.576 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.853 -2.221 8.367 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.431 -3.947 8.271 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.738 -2.931 9.557 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.215 -0.487 7.723 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.993 -1.101 8.877 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.409 -0.942 7.154 1.00 0.00 H new ATOM 294 N LEU A 24 0.785 -5.367 6.203 1.00 0.00 N ATOM 295 CA LEU A 24 0.399 -6.698 5.768 1.00 0.00 C ATOM 296 C LEU A 24 1.580 -7.360 5.056 1.00 0.00 C ATOM 297 O LEU A 24 1.734 -7.227 3.843 1.00 0.00 O ATOM 298 CB LEU A 24 -0.873 -6.637 4.920 1.00 0.00 C ATOM 299 CG LEU A 24 -2.141 -6.179 5.644 1.00 0.00 C ATOM 300 CD1 LEU A 24 -2.979 -5.260 4.752 1.00 0.00 C ATOM 301 CD2 LEU A 24 -2.945 -7.375 6.153 1.00 0.00 C ATOM 0 H LEU A 24 1.002 -4.718 5.447 1.00 0.00 H new ATOM 0 HA LEU A 24 0.153 -7.322 6.627 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.695 -5.964 4.081 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.055 -7.627 4.502 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.845 -5.598 6.517 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.874 -4.949 5.290 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.393 -4.381 4.483 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.267 -5.795 3.847 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.841 -7.021 6.663 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.232 -8.005 5.311 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.336 -7.953 6.848 1.00 0.00 H new ATOM 312 N PRO A 25 2.407 -8.080 5.862 1.00 0.00 N ATOM 313 CA PRO A 25 3.570 -8.764 5.323 1.00 0.00 C ATOM 314 C PRO A 25 3.159 -10.025 4.560 1.00 0.00 C ATOM 315 O PRO A 25 3.955 -10.586 3.808 1.00 0.00 O ATOM 316 CB PRO A 25 4.447 -9.058 6.528 1.00 0.00 C ATOM 317 CG PRO A 25 3.539 -8.947 7.742 1.00 0.00 C ATOM 318 CD PRO A 25 2.256 -8.261 7.304 1.00 0.00 C ATOM 0 HA PRO A 25 4.110 -8.163 4.592 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.886 -10.053 6.458 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.273 -8.350 6.592 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.324 -9.935 8.149 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.026 -8.376 8.532 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.382 -8.869 7.538 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.124 -7.305 7.812 1.00 0.00 H new ATOM 323 N HIS A 26 1.919 -10.434 4.779 1.00 0.00 N ATOM 324 CA HIS A 26 1.393 -11.617 4.121 1.00 0.00 C ATOM 325 C HIS A 26 0.658 -11.211 2.843 1.00 0.00 C ATOM 326 O HIS A 26 -0.568 -11.293 2.775 1.00 0.00 O ATOM 327 CB HIS A 26 0.516 -12.427 5.079 1.00 0.00 C ATOM 328 CG HIS A 26 -0.705 -11.684 5.568 1.00 0.00 C ATOM 329 ND1 HIS A 26 -0.704 -10.918 6.721 1.00 0.00 N ATOM 330 CD2 HIS A 26 -1.964 -11.598 5.050 1.00 0.00 C ATOM 331 CE1 HIS A 26 -1.914 -10.399 6.879 1.00 0.00 C ATOM 332 NE2 HIS A 26 -2.693 -10.823 5.842 1.00 0.00 N ATOM 0 H HIS A 26 1.262 -9.966 5.404 1.00 0.00 H new ATOM 0 HA HIS A 26 2.215 -12.272 3.832 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.197 -13.341 4.579 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.115 -12.727 5.939 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.309 -12.080 4.147 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.228 -9.754 7.686 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -3.674 -10.583 5.699 1.00 0.00 H new ATOM 339 N VAL A 27 1.437 -10.782 1.861 1.00 0.00 N ATOM 340 CA VAL A 27 0.875 -10.362 0.589 1.00 0.00 C ATOM 341 C VAL A 27 2.010 -9.994 -0.368 1.00 0.00 C ATOM 342 O VAL A 27 3.019 -9.427 0.049 1.00 0.00 O ATOM 343 CB VAL A 27 -0.119 -9.219 0.807 1.00 0.00 C ATOM 344 CG1 VAL A 27 0.488 -8.127 1.691 1.00 0.00 C ATOM 345 CG2 VAL A 27 -0.593 -8.643 -0.529 1.00 0.00 C ATOM 0 H VAL A 27 2.453 -10.716 1.921 1.00 0.00 H new ATOM 0 HA VAL A 27 0.315 -11.177 0.131 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.989 -9.624 1.324 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.238 -7.326 1.831 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.753 -8.549 2.660 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.382 -7.727 1.213 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.298 -7.832 -0.346 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.263 -8.260 -1.085 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.082 -9.425 -1.110 1.00 0.00 H new ATOM 355 N PRO A 28 1.801 -10.339 -1.667 1.00 0.00 N ATOM 356 CA PRO A 28 2.795 -10.051 -2.688 1.00 0.00 C ATOM 357 C PRO A 28 2.796 -8.563 -3.046 1.00 0.00 C ATOM 358 O PRO A 28 1.802 -7.870 -2.839 1.00 0.00 O ATOM 359 CB PRO A 28 2.427 -10.945 -3.859 1.00 0.00 C ATOM 360 CG PRO A 28 0.980 -11.355 -3.632 1.00 0.00 C ATOM 361 CD PRO A 28 0.618 -11.011 -2.197 1.00 0.00 C ATOM 0 HA PRO A 28 3.813 -10.255 -2.355 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.539 -10.415 -4.805 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.078 -11.818 -3.903 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.322 -10.834 -4.327 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.853 -12.422 -3.812 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.258 -10.364 -2.154 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.381 -11.907 -1.623 1.00 0.00 H new ATOM 366 N LEU A 29 3.924 -8.117 -3.581 1.00 0.00 N ATOM 367 CA LEU A 29 4.067 -6.725 -3.971 1.00 0.00 C ATOM 368 C LEU A 29 3.401 -6.511 -5.331 1.00 0.00 C ATOM 369 O LEU A 29 2.784 -5.473 -5.567 1.00 0.00 O ATOM 370 CB LEU A 29 5.538 -6.308 -3.934 1.00 0.00 C ATOM 371 CG LEU A 29 6.159 -6.161 -2.543 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.672 -5.953 -2.637 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.475 -5.043 -1.752 1.00 0.00 C ATOM 0 H LEU A 29 4.747 -8.695 -3.753 1.00 0.00 H new ATOM 0 HA LEU A 29 3.557 -6.075 -3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.117 -7.043 -4.493 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.639 -5.357 -4.457 1.00 0.00 H new ATOM 0 HG LEU A 29 5.995 -7.089 -1.996 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.088 -5.851 -1.635 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.127 -6.810 -3.134 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.880 -5.049 -3.210 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.935 -4.960 -0.767 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.586 -4.099 -2.286 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.416 -5.273 -1.639 1.00 0.00 H new ATOM 384 N GLY A 30 3.550 -7.508 -6.191 1.00 0.00 N ATOM 385 CA GLY A 30 2.970 -7.441 -7.522 1.00 0.00 C ATOM 386 C GLY A 30 1.465 -7.171 -7.452 1.00 0.00 C ATOM 387 O GLY A 30 0.940 -6.362 -8.215 1.00 0.00 O ATOM 0 H GLY A 30 4.064 -8.366 -5.992 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.458 -6.653 -8.096 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.151 -8.378 -8.049 1.00 0.00 H new ATOM 391 N VAL A 31 0.815 -7.864 -6.529 1.00 0.00 N ATOM 392 CA VAL A 31 -0.620 -7.709 -6.350 1.00 0.00 C ATOM 393 C VAL A 31 -0.901 -6.376 -5.654 1.00 0.00 C ATOM 394 O VAL A 31 -1.769 -5.618 -6.084 1.00 0.00 O ATOM 395 CB VAL A 31 -1.185 -8.911 -5.590 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.075 -8.704 -4.078 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.631 -9.189 -6.002 1.00 0.00 C ATOM 0 H VAL A 31 1.254 -8.534 -5.897 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.125 -7.685 -7.315 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.588 -9.785 -5.853 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.483 -9.572 -3.561 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.028 -8.578 -3.803 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.635 -7.814 -3.791 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.009 -10.048 -5.447 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.246 -8.316 -5.782 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.671 -9.401 -7.070 1.00 0.00 H new ATOM 407 N ILE A 32 -0.151 -6.130 -4.589 1.00 0.00 N ATOM 408 CA ILE A 32 -0.308 -4.902 -3.828 1.00 0.00 C ATOM 409 C ILE A 32 -0.300 -3.710 -4.788 1.00 0.00 C ATOM 410 O ILE A 32 -1.192 -2.865 -4.741 1.00 0.00 O ATOM 411 CB ILE A 32 0.750 -4.814 -2.727 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.394 -5.724 -1.551 1.00 0.00 C ATOM 413 CG2 ILE A 32 0.963 -3.365 -2.287 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.652 -6.175 -0.805 1.00 0.00 C ATOM 0 H ILE A 32 0.568 -6.761 -4.235 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.269 -4.892 -3.313 1.00 0.00 H new ATOM 0 HB ILE A 32 1.697 -5.170 -3.133 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.269 -5.196 -0.866 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.150 -6.596 -1.913 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.720 -3.330 -1.504 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.295 -2.771 -3.139 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.026 -2.959 -1.905 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.370 -6.821 0.026 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.302 -6.724 -1.486 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.181 -5.302 -0.423 1.00 0.00 H new ATOM 425 N GLN A 33 0.720 -3.680 -5.635 1.00 0.00 N ATOM 426 CA GLN A 33 0.856 -2.606 -6.603 1.00 0.00 C ATOM 427 C GLN A 33 -0.469 -2.376 -7.332 1.00 0.00 C ATOM 428 O GLN A 33 -1.003 -1.268 -7.323 1.00 0.00 O ATOM 429 CB GLN A 33 1.984 -2.900 -7.594 1.00 0.00 C ATOM 430 CG GLN A 33 3.340 -2.474 -7.026 1.00 0.00 C ATOM 431 CD GLN A 33 4.477 -2.864 -7.972 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.889 -4.009 -8.048 1.00 0.00 O ATOM 433 NE2 GLN A 33 4.960 -1.850 -8.684 1.00 0.00 N ATOM 0 H GLN A 33 1.459 -4.382 -5.670 1.00 0.00 H new ATOM 0 HA GLN A 33 1.116 -1.693 -6.068 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.001 -3.965 -7.825 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.797 -2.374 -8.530 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.349 -1.396 -6.866 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.494 -2.942 -6.054 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.568 -0.915 -8.571 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.722 -2.007 -9.343 1.00 0.00 H new ATOM 440 N ARG A 34 -0.961 -3.442 -7.947 1.00 0.00 N ATOM 441 CA ARG A 34 -2.214 -3.370 -8.680 1.00 0.00 C ATOM 442 C ARG A 34 -3.369 -3.053 -7.727 1.00 0.00 C ATOM 443 O ARG A 34 -4.240 -2.248 -8.050 1.00 0.00 O ATOM 444 CB ARG A 34 -2.505 -4.687 -9.402 1.00 0.00 C ATOM 445 CG ARG A 34 -2.990 -4.432 -10.832 1.00 0.00 C ATOM 446 CD ARG A 34 -3.233 -5.750 -11.570 1.00 0.00 C ATOM 447 NE ARG A 34 -2.406 -5.802 -12.796 1.00 0.00 N ATOM 448 CZ ARG A 34 -2.214 -6.909 -13.527 1.00 0.00 C ATOM 449 NH1 ARG A 34 -2.789 -8.062 -13.159 1.00 0.00 N ATOM 450 NH2 ARG A 34 -1.447 -6.864 -14.624 1.00 0.00 N ATOM 0 H ARG A 34 -0.515 -4.359 -7.953 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.121 -2.575 -9.420 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.605 -5.301 -9.423 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.261 -5.248 -8.852 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.910 -3.848 -10.809 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.250 -3.840 -11.371 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.989 -6.591 -10.921 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.288 -5.843 -11.828 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.954 -4.941 -13.104 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.372 -8.097 -12.323 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.643 -8.905 -13.715 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.008 -5.987 -14.904 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.302 -7.707 -15.180 1.00 0.00 H new ATOM 461 N ASP A 35 -3.337 -3.702 -6.573 1.00 0.00 N ATOM 462 CA ASP A 35 -4.370 -3.499 -5.572 1.00 0.00 C ATOM 463 C ASP A 35 -4.427 -2.017 -5.197 1.00 0.00 C ATOM 464 O ASP A 35 -5.492 -1.497 -4.865 1.00 0.00 O ATOM 465 CB ASP A 35 -4.071 -4.297 -4.301 1.00 0.00 C ATOM 466 CG ASP A 35 -5.108 -5.364 -3.947 1.00 0.00 C ATOM 467 OD1 ASP A 35 -5.973 -5.624 -4.812 1.00 0.00 O ATOM 468 OD2 ASP A 35 -5.014 -5.896 -2.820 1.00 0.00 O ATOM 0 H ASP A 35 -2.612 -4.369 -6.309 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.318 -3.834 -5.994 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.100 -4.779 -4.413 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.987 -3.602 -3.465 1.00 0.00 H new ATOM 472 N LEU A 36 -3.268 -1.378 -5.262 1.00 0.00 N ATOM 473 CA LEU A 36 -3.173 0.034 -4.933 1.00 0.00 C ATOM 474 C LEU A 36 -3.879 0.854 -6.015 1.00 0.00 C ATOM 475 O LEU A 36 -4.754 1.664 -5.713 1.00 0.00 O ATOM 476 CB LEU A 36 -1.713 0.435 -4.713 1.00 0.00 C ATOM 477 CG LEU A 36 -1.164 0.219 -3.301 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.363 0.118 -3.315 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.658 1.309 -2.348 1.00 0.00 C ATOM 0 H LEU A 36 -2.387 -1.812 -5.538 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.682 0.241 -3.992 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.093 -0.126 -5.412 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.604 1.490 -4.966 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.545 -0.732 -2.928 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.727 -0.035 -2.299 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.666 -0.722 -3.940 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.785 1.039 -3.716 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.253 1.132 -1.352 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.326 2.283 -2.706 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.747 1.289 -2.306 1.00 0.00 H new ATOM 490 N ALA A 37 -3.471 0.615 -7.253 1.00 0.00 N ATOM 491 CA ALA A 37 -4.054 1.322 -8.382 1.00 0.00 C ATOM 492 C ALA A 37 -5.566 1.090 -8.397 1.00 0.00 C ATOM 493 O ALA A 37 -6.318 1.913 -8.917 1.00 0.00 O ATOM 494 CB ALA A 37 -3.381 0.860 -9.676 1.00 0.00 C ATOM 0 H ALA A 37 -2.745 -0.057 -7.499 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.886 2.395 -8.292 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.818 1.390 -10.523 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.313 1.073 -9.627 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.532 -0.212 -9.802 1.00 0.00 H new ATOM 500 N LYS A 38 -5.967 -0.033 -7.820 1.00 0.00 N ATOM 501 CA LYS A 38 -7.376 -0.383 -7.761 1.00 0.00 C ATOM 502 C LYS A 38 -8.149 0.746 -7.074 1.00 0.00 C ATOM 503 O LYS A 38 -9.346 0.913 -7.305 1.00 0.00 O ATOM 504 CB LYS A 38 -7.561 -1.748 -7.096 1.00 0.00 C ATOM 505 CG LYS A 38 -8.361 -2.693 -7.997 1.00 0.00 C ATOM 506 CD LYS A 38 -7.450 -3.377 -9.018 1.00 0.00 C ATOM 507 CE LYS A 38 -7.675 -2.807 -10.420 1.00 0.00 C ATOM 508 NZ LYS A 38 -6.524 -3.118 -11.297 1.00 0.00 N ATOM 0 H LYS A 38 -5.340 -0.713 -7.389 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.786 -0.485 -8.766 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.587 -2.185 -6.878 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.076 -1.626 -6.143 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.861 -3.446 -7.388 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.140 -2.134 -8.516 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.408 -3.242 -8.729 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.643 -4.450 -9.022 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -8.588 -3.224 -10.846 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.814 -1.727 -10.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.736 -2.814 -12.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.680 -2.616 -10.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.346 -4.143 -11.286 1.00 0.00 H new ATOM 518 N THR A 39 -7.432 1.491 -6.245 1.00 0.00 N ATOM 519 CA THR A 39 -8.036 2.598 -5.524 1.00 0.00 C ATOM 520 C THR A 39 -7.091 3.802 -5.509 1.00 0.00 C ATOM 521 O THR A 39 -7.351 4.809 -6.166 1.00 0.00 O ATOM 522 CB THR A 39 -8.412 2.104 -4.127 1.00 0.00 C ATOM 523 OG1 THR A 39 -7.314 1.281 -3.741 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.606 1.146 -4.146 1.00 0.00 C ATOM 0 H THR A 39 -6.439 1.350 -6.057 1.00 0.00 H new ATOM 0 HA THR A 39 -8.945 2.943 -6.017 1.00 0.00 H new ATOM 0 HB THR A 39 -8.641 2.959 -3.490 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.475 0.920 -2.844 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.831 0.825 -3.129 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.474 1.654 -4.567 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.364 0.275 -4.756 1.00 0.00 H new ATOM 532 N GLY A 40 -6.013 3.659 -4.751 1.00 0.00 N ATOM 533 CA GLY A 40 -5.030 4.722 -4.641 1.00 0.00 C ATOM 534 C GLY A 40 -4.979 5.277 -3.216 1.00 0.00 C ATOM 535 O GLY A 40 -4.657 6.446 -3.013 1.00 0.00 O ATOM 0 H GLY A 40 -5.800 2.823 -4.207 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.047 4.344 -4.923 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.276 5.523 -5.338 1.00 0.00 H new ATOM 539 N CYS A 41 -5.303 4.412 -2.266 1.00 0.00 N ATOM 540 CA CYS A 41 -5.300 4.802 -0.866 1.00 0.00 C ATOM 541 C CYS A 41 -5.049 3.552 -0.021 1.00 0.00 C ATOM 542 O CYS A 41 -5.789 2.575 -0.115 1.00 0.00 O ATOM 543 CB CYS A 41 -6.599 5.507 -0.472 1.00 0.00 C ATOM 544 SG CYS A 41 -6.401 7.319 -0.631 1.00 0.00 S ATOM 0 H CYS A 41 -5.569 3.443 -2.438 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.504 5.525 -0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.415 5.165 -1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.865 5.251 0.553 1.00 0.00 H new ATOM 0 HG CYS A 41 -5.629 7.584 -1.643 1.00 0.00 H new ATOM 549 N VAL A 42 -4.001 3.623 0.787 1.00 0.00 N ATOM 550 CA VAL A 42 -3.642 2.510 1.649 1.00 0.00 C ATOM 551 C VAL A 42 -4.876 2.063 2.437 1.00 0.00 C ATOM 552 O VAL A 42 -5.237 0.887 2.417 1.00 0.00 O ATOM 553 CB VAL A 42 -2.470 2.900 2.550 1.00 0.00 C ATOM 554 CG1 VAL A 42 -1.198 3.120 1.727 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.805 4.140 3.381 1.00 0.00 C ATOM 0 H VAL A 42 -3.389 4.435 0.863 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.308 1.660 1.054 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.288 2.075 3.239 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.379 3.396 2.391 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.943 2.201 1.199 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.366 3.919 1.005 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.954 4.395 4.013 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.027 4.975 2.716 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.673 3.935 4.007 1.00 0.00 H new ATOM 565 N ASP A 43 -5.490 3.024 3.109 1.00 0.00 N ATOM 566 CA ASP A 43 -6.675 2.745 3.902 1.00 0.00 C ATOM 567 C ASP A 43 -7.716 2.044 3.025 1.00 0.00 C ATOM 568 O ASP A 43 -8.607 1.365 3.535 1.00 0.00 O ATOM 569 CB ASP A 43 -7.300 4.036 4.434 1.00 0.00 C ATOM 570 CG ASP A 43 -8.535 3.841 5.316 1.00 0.00 C ATOM 571 OD1 ASP A 43 -8.506 2.895 6.133 1.00 0.00 O ATOM 572 OD2 ASP A 43 -9.480 4.643 5.155 1.00 0.00 O ATOM 0 H ASP A 43 -5.189 3.999 3.121 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.378 2.116 4.741 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.546 4.578 5.005 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.573 4.666 3.587 1.00 0.00 H new ATOM 576 N LEU A 44 -7.567 2.232 1.722 1.00 0.00 N ATOM 577 CA LEU A 44 -8.483 1.626 0.770 1.00 0.00 C ATOM 578 C LEU A 44 -7.955 0.247 0.369 1.00 0.00 C ATOM 579 O LEU A 44 -8.736 -0.664 0.093 1.00 0.00 O ATOM 580 CB LEU A 44 -8.720 2.562 -0.417 1.00 0.00 C ATOM 581 CG LEU A 44 -10.068 3.283 -0.443 1.00 0.00 C ATOM 582 CD1 LEU A 44 -10.149 4.339 0.661 1.00 0.00 C ATOM 583 CD2 LEU A 44 -10.345 3.879 -1.825 1.00 0.00 C ATOM 0 H LEU A 44 -6.827 2.795 1.303 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.461 1.474 1.226 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -7.929 3.312 -0.427 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.622 1.984 -1.336 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.849 2.549 -0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.118 4.836 0.619 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.029 3.860 1.633 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.358 5.075 0.519 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.310 4.386 -1.816 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.562 4.594 -2.077 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.361 3.082 -2.568 1.00 0.00 H new ATOM 594 N THR A 45 -6.636 0.136 0.349 1.00 0.00 N ATOM 595 CA THR A 45 -5.994 -1.117 -0.013 1.00 0.00 C ATOM 596 C THR A 45 -6.133 -2.134 1.121 1.00 0.00 C ATOM 597 O THR A 45 -6.468 -3.293 0.883 1.00 0.00 O ATOM 598 CB THR A 45 -4.542 -0.815 -0.385 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.638 -0.134 -1.633 1.00 0.00 O ATOM 600 CG2 THR A 45 -3.745 -2.080 -0.711 1.00 0.00 C ATOM 0 H THR A 45 -5.993 0.894 0.578 1.00 0.00 H new ATOM 0 HA THR A 45 -6.477 -1.573 -0.877 1.00 0.00 H new ATOM 0 HB THR A 45 -4.060 -0.284 0.436 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.716 0.830 -1.475 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.721 -1.809 -0.968 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.738 -2.740 0.157 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.207 -2.594 -1.554 1.00 0.00 H new ATOM 608 N ILE A 46 -5.867 -1.663 2.331 1.00 0.00 N ATOM 609 CA ILE A 46 -5.957 -2.518 3.503 1.00 0.00 C ATOM 610 C ILE A 46 -7.371 -3.095 3.601 1.00 0.00 C ATOM 611 O ILE A 46 -7.544 -4.307 3.716 1.00 0.00 O ATOM 612 CB ILE A 46 -5.515 -1.758 4.755 1.00 0.00 C ATOM 613 CG1 ILE A 46 -5.172 -2.725 5.891 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.569 -0.732 5.175 1.00 0.00 C ATOM 615 CD1 ILE A 46 -3.852 -2.337 6.560 1.00 0.00 C ATOM 0 H ILE A 46 -5.589 -0.701 2.525 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.274 -3.362 3.412 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.606 -1.206 4.516 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -5.973 -2.723 6.630 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -5.102 -3.740 5.501 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.230 -0.206 6.067 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -6.722 -0.016 4.368 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -7.508 -1.242 5.390 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -3.631 -3.040 7.364 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.049 -2.364 5.823 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.934 -1.331 6.970 1.00 0.00 H new