USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 29 LYS NZ :NH3+ 134:sc= -0.548 (180deg=-2.56!) USER MOD Set 1.2: A 32 TYR OH : rot 30:sc= -0.03 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.779 USER MOD Single : A 37 THR OG1 : rot 22:sc= 0.0633 USER MOD Single : A 38 THR OG1 : rot -151:sc= 0.549 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0642) USER MOD Single : A 52 HIS : no HD1:sc=-0.00874 X(o=-0.0087,f=-0.38) USER MOD Single : A 55 HIS : no HE2:sc= 0.151 K(o=0.15,f=-0.9) USER MOD Single : A 57 LYS NZ :NH3+ -164:sc= -0.0756 (180deg=-0.385) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 5.999 -9.123 5.484 1.00 10.00 N ATOM 141 CA MET A 9 5.629 -9.259 6.911 1.00 10.00 C ATOM 142 C MET A 9 4.280 -8.556 7.167 1.00 10.00 C ATOM 143 O MET A 9 4.037 -7.452 6.664 1.00 50.00 O ATOM 144 CB MET A 9 6.710 -8.692 7.890 1.00 50.00 C ATOM 145 CG MET A 9 6.847 -7.154 7.929 1.00 50.00 C ATOM 146 SD MET A 9 7.874 -6.594 9.303 1.00 50.00 S ATOM 147 CE MET A 9 7.471 -4.845 9.390 1.00 75.00 C ATOM 0 HA MET A 9 5.551 -10.327 7.113 1.00 10.00 H new ATOM 0 HB2 MET A 9 6.480 -9.042 8.896 1.00 50.00 H new ATOM 0 HB3 MET A 9 7.676 -9.116 7.618 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.278 -6.806 6.990 1.00 50.00 H new ATOM 0 HG3 MET A 9 5.857 -6.705 8.011 1.00 50.00 H new ATOM 0 HE1 MET A 9 8.037 -4.381 10.197 1.00 75.00 H new ATOM 0 HE2 MET A 9 7.726 -4.365 8.445 1.00 75.00 H new ATOM 0 HE3 MET A 9 6.404 -4.726 9.580 1.00 75.00 H new ATOM 157 N VAL A 10 3.380 -9.248 7.864 1.00 10.00 N ATOM 158 CA VAL A 10 2.080 -8.694 8.261 1.00 10.00 C ATOM 159 C VAL A 10 2.309 -7.499 9.221 1.00 10.00 C ATOM 160 O VAL A 10 2.684 -7.681 10.382 1.00 50.00 O ATOM 161 CB VAL A 10 1.174 -9.822 8.896 1.00 50.00 C ATOM 162 CG1 VAL A 10 0.563 -10.736 7.803 1.00 50.00 C ATOM 163 CG2 VAL A 10 1.977 -10.678 9.902 1.00 50.00 C ATOM 0 H VAL A 10 3.529 -10.209 8.171 1.00 10.00 H new ATOM 0 HA VAL A 10 1.545 -8.321 7.388 1.00 10.00 H new ATOM 0 HB VAL A 10 0.362 -9.323 9.426 1.00 50.00 H new ATOM 0 HG11 VAL A 10 -0.055 -11.502 8.272 1.00 50.00 H new ATOM 0 HG12 VAL A 10 -0.050 -10.138 7.129 1.00 50.00 H new ATOM 0 HG13 VAL A 10 1.364 -11.212 7.238 1.00 50.00 H new ATOM 0 HG21 VAL A 10 1.329 -11.447 10.324 1.00 50.00 H new ATOM 0 HG22 VAL A 10 2.815 -11.151 9.390 1.00 50.00 H new ATOM 0 HG23 VAL A 10 2.354 -10.041 10.702 1.00 50.00 H new ATOM 173 N GLY A 11 2.090 -6.276 8.696 1.00 10.00 N ATOM 174 CA GLY A 11 2.512 -5.045 9.365 1.00 10.00 C ATOM 175 C GLY A 11 3.568 -4.260 8.575 1.00 10.00 C ATOM 176 O GLY A 11 4.135 -3.300 9.117 1.00 50.00 O ATOM 0 H GLY A 11 1.619 -6.123 7.804 1.00 10.00 H new ATOM 0 HA2 GLY A 11 1.641 -4.410 9.526 1.00 10.00 H new ATOM 0 HA3 GLY A 11 2.912 -5.292 10.348 1.00 10.00 H new ATOM 180 N ASP A 12 3.843 -4.668 7.307 1.00 10.00 N ATOM 181 CA ASP A 12 4.916 -4.060 6.470 1.00 10.00 C ATOM 182 C ASP A 12 4.643 -2.563 6.202 1.00 10.00 C ATOM 183 O ASP A 12 3.558 -2.196 5.767 1.00 50.00 O ATOM 184 CB ASP A 12 5.067 -4.796 5.103 1.00 50.00 C ATOM 185 CG ASP A 12 6.322 -4.385 4.282 1.00 50.00 C ATOM 186 OD1 ASP A 12 7.175 -3.611 4.767 1.00 50.00 O ATOM 187 OD2 ASP A 12 6.441 -4.805 3.121 1.00 50.00 O ATOM 0 H ASP A 12 3.334 -5.419 6.840 1.00 10.00 H new ATOM 0 HA ASP A 12 5.842 -4.163 7.035 1.00 10.00 H new ATOM 0 HB2 ASP A 12 5.104 -5.870 5.286 1.00 50.00 H new ATOM 0 HB3 ASP A 12 4.178 -4.605 4.502 1.00 50.00 H new ATOM 192 N THR A 13 5.668 -1.725 6.404 1.00 10.00 N ATOM 193 CA THR A 13 5.547 -0.266 6.327 1.00 10.00 C ATOM 194 C THR A 13 5.631 0.215 4.863 1.00 10.00 C ATOM 195 O THR A 13 6.701 0.198 4.242 1.00 50.00 O ATOM 196 CB THR A 13 6.658 0.387 7.195 1.00 50.00 C ATOM 197 OG1 THR A 13 6.637 -0.247 8.484 1.00 50.00 O ATOM 198 CG2 THR A 13 6.464 1.913 7.355 1.00 50.00 C ATOM 0 H THR A 13 6.611 -2.044 6.627 1.00 10.00 H new ATOM 0 HA THR A 13 4.573 0.035 6.713 1.00 10.00 H new ATOM 0 HB THR A 13 7.618 0.247 6.699 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.331 0.146 9.053 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.267 2.319 7.970 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.483 2.387 6.374 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.505 2.110 7.834 1.00 50.00 H new ATOM 206 N VAL A 14 4.470 0.621 4.322 1.00 10.00 N ATOM 207 CA VAL A 14 4.326 1.163 2.957 1.00 10.00 C ATOM 208 C VAL A 14 3.501 2.461 2.994 1.00 10.00 C ATOM 209 O VAL A 14 3.090 2.928 4.059 1.00 50.00 O ATOM 210 CB VAL A 14 3.645 0.134 1.963 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.437 -1.192 1.880 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.156 -0.104 2.332 1.00 50.00 C ATOM 0 H VAL A 14 3.587 0.581 4.830 1.00 10.00 H new ATOM 0 HA VAL A 14 5.331 1.363 2.585 1.00 10.00 H new ATOM 0 HB VAL A 14 3.666 0.577 0.967 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.938 -1.871 1.189 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.448 -0.991 1.525 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.484 -1.650 2.868 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.717 -0.814 1.632 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.091 -0.504 3.344 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.613 0.840 2.280 1.00 50.00 H new ATOM 222 N TRP A 15 3.273 3.014 1.807 1.00 10.00 N ATOM 223 CA TRP A 15 2.415 4.169 1.563 1.00 10.00 C ATOM 224 C TRP A 15 1.431 3.787 0.451 1.00 10.00 C ATOM 225 O TRP A 15 1.728 2.912 -0.374 1.00 50.00 O ATOM 226 CB TRP A 15 3.269 5.396 1.116 1.00 50.00 C ATOM 227 CG TRP A 15 4.217 5.944 2.168 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.034 5.974 3.523 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.503 6.541 1.936 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.112 6.556 4.137 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.026 6.914 3.185 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.252 6.799 0.793 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.268 7.527 3.318 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.486 7.407 0.918 1.00 50.00 C ATOM 235 CH2 TRP A 15 7.982 7.771 2.173 1.00 50.00 C ATOM 0 H TRP A 15 3.699 2.655 0.953 1.00 10.00 H new ATOM 0 HA TRP A 15 1.883 4.443 2.474 1.00 10.00 H new ATOM 0 HB2 TRP A 15 3.850 5.113 0.239 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.594 6.194 0.807 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.163 5.593 4.036 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.216 6.699 5.142 1.00 50.00 H new ATOM 0 HE3 TRP A 15 5.873 6.527 -0.181 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 7.656 7.801 4.288 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 8.075 7.604 0.035 1.00 50.00 H new ATOM 0 HH2 TRP A 15 8.946 8.254 2.242 1.00 50.00 H new ATOM 246 N VAL A 16 0.262 4.441 0.428 1.00 10.00 N ATOM 247 CA VAL A 16 -0.700 4.309 -0.674 1.00 10.00 C ATOM 248 C VAL A 16 -0.681 5.619 -1.474 1.00 10.00 C ATOM 249 O VAL A 16 -1.104 6.678 -0.988 1.00 50.00 O ATOM 250 CB VAL A 16 -2.163 3.952 -0.195 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.173 3.986 -1.378 1.00 50.00 C ATOM 252 CG2 VAL A 16 -2.176 2.562 0.487 1.00 50.00 C ATOM 0 H VAL A 16 -0.042 5.073 1.168 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.397 3.468 -1.298 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.474 4.706 0.528 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -4.169 3.736 -1.013 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.187 4.984 -1.816 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -2.871 3.262 -2.135 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -3.189 2.326 0.813 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -1.838 1.806 -0.221 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.511 2.574 1.350 1.00 50.00 H new ATOM 262 N ARG A 17 -0.100 5.534 -2.672 1.00 10.00 N ATOM 263 CA ARG A 17 0.004 6.631 -3.617 1.00 10.00 C ATOM 264 C ARG A 17 -1.307 6.749 -4.409 1.00 10.00 C ATOM 265 O ARG A 17 -1.522 6.031 -5.393 1.00 50.00 O ATOM 266 CB ARG A 17 1.228 6.390 -4.534 1.00 50.00 C ATOM 267 CG ARG A 17 1.581 7.563 -5.464 1.00 50.00 C ATOM 268 CD ARG A 17 2.815 7.269 -6.329 1.00 50.00 C ATOM 269 NE ARG A 17 2.632 6.083 -7.185 1.00 50.00 N ATOM 270 CZ ARG A 17 3.499 5.668 -8.122 1.00 50.00 C ATOM 271 NH1 ARG A 17 4.635 6.331 -8.354 1.00 75.00 N ATOM 272 NH2 ARG A 17 3.219 4.583 -8.825 1.00 75.00 N ATOM 0 H ARG A 17 0.322 4.671 -3.015 1.00 10.00 H new ATOM 0 HA ARG A 17 0.157 7.578 -3.099 1.00 10.00 H new ATOM 0 HB2 ARG A 17 2.093 6.167 -3.910 1.00 50.00 H new ATOM 0 HB3 ARG A 17 1.039 5.506 -5.143 1.00 50.00 H new ATOM 0 HG2 ARG A 17 0.730 7.780 -6.110 1.00 50.00 H new ATOM 0 HG3 ARG A 17 1.763 8.456 -4.866 1.00 50.00 H new ATOM 0 HD2 ARG A 17 3.032 8.135 -6.954 1.00 50.00 H new ATOM 0 HD3 ARG A 17 3.680 7.118 -5.683 1.00 50.00 H new ATOM 0 HE ARG A 17 1.781 5.536 -7.055 1.00 50.00 H new ATOM 0 HH11 ARG A 17 4.856 7.168 -7.815 1.00 75.00 H new ATOM 0 HH12 ARG A 17 5.281 6.000 -9.070 1.00 75.00 H new ATOM 0 HH21 ARG A 17 2.353 4.073 -8.652 1.00 75.00 H new ATOM 0 HH22 ARG A 17 3.869 4.257 -9.540 1.00 75.00 H new ATOM 286 N ARG A 18 -2.209 7.617 -3.928 1.00 10.00 N ATOM 287 CA ARG A 18 -3.520 7.826 -4.546 1.00 10.00 C ATOM 288 C ARG A 18 -3.361 8.701 -5.798 1.00 10.00 C ATOM 289 O ARG A 18 -2.993 9.882 -5.693 1.00 50.00 O ATOM 290 CB ARG A 18 -4.513 8.488 -3.542 1.00 50.00 C ATOM 291 CG ARG A 18 -5.951 8.656 -4.099 1.00 50.00 C ATOM 292 CD ARG A 18 -6.901 9.400 -3.144 1.00 50.00 C ATOM 293 NE ARG A 18 -8.282 9.473 -3.673 1.00 75.00 N ATOM 294 CZ ARG A 18 -9.205 10.402 -3.337 1.00 75.00 C ATOM 295 NH1 ARG A 18 -8.918 11.369 -2.465 1.00 75.00 N ATOM 296 NH2 ARG A 18 -10.428 10.337 -3.849 1.00 75.00 N ATOM 0 H ARG A 18 -2.047 8.191 -3.101 1.00 10.00 H new ATOM 0 HA ARG A 18 -3.932 6.858 -4.831 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.553 7.885 -2.635 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.128 9.467 -3.257 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -5.904 9.196 -5.045 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.365 7.671 -4.315 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -6.910 8.896 -2.178 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -6.525 10.409 -2.974 1.00 50.00 H new ATOM 0 HE ARG A 18 -8.561 8.762 -4.349 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -7.991 11.415 -2.041 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -9.625 12.063 -2.222 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -10.671 9.586 -4.496 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -11.125 11.038 -3.596 1.00 75.00 H new ATOM 443 N ARG A 27 -0.361 11.292 -5.369 1.00 10.00 N ATOM 444 CA ARG A 27 0.189 11.743 -4.079 1.00 10.00 C ATOM 445 C ARG A 27 0.035 10.613 -3.054 1.00 10.00 C ATOM 446 O ARG A 27 -1.059 10.056 -2.911 1.00 50.00 O ATOM 447 CB ARG A 27 -0.541 13.025 -3.582 1.00 50.00 C ATOM 448 CG ARG A 27 0.026 13.625 -2.264 1.00 50.00 C ATOM 449 CD ARG A 27 -0.667 14.941 -1.868 1.00 50.00 C ATOM 450 NE ARG A 27 -0.552 15.961 -2.927 1.00 50.00 N ATOM 451 CZ ARG A 27 -1.205 17.136 -2.958 1.00 75.00 C ATOM 452 NH1 ARG A 27 -2.047 17.491 -1.987 1.00 75.00 N ATOM 453 NH2 ARG A 27 -1.010 17.953 -3.978 1.00 75.00 N ATOM 0 HA ARG A 27 1.244 11.989 -4.204 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -0.487 13.783 -4.363 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -1.596 12.792 -3.435 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -0.092 12.900 -1.459 1.00 50.00 H new ATOM 0 HG3 ARG A 27 1.095 13.802 -2.380 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -1.720 14.749 -1.661 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -0.225 15.322 -0.947 1.00 50.00 H new ATOM 0 HE ARG A 27 0.078 15.757 -3.703 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -2.208 16.866 -1.197 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -2.530 18.388 -2.034 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -0.371 17.689 -4.728 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -1.498 18.848 -4.015 1.00 75.00 H new ATOM 467 N TRP A 28 1.131 10.273 -2.352 1.00 10.00 N ATOM 468 CA TRP A 28 1.128 9.200 -1.341 1.00 10.00 C ATOM 469 C TRP A 28 0.700 9.723 0.042 1.00 10.00 C ATOM 470 O TRP A 28 0.875 10.908 0.359 1.00 50.00 O ATOM 471 CB TRP A 28 2.519 8.490 -1.271 1.00 50.00 C ATOM 472 CG TRP A 28 3.699 9.390 -0.943 1.00 50.00 C ATOM 473 CD1 TRP A 28 4.584 9.949 -1.828 1.00 50.00 C ATOM 474 CD2 TRP A 28 4.128 9.819 0.367 1.00 50.00 C ATOM 475 NE1 TRP A 28 5.525 10.687 -1.152 1.00 50.00 N ATOM 476 CE2 TRP A 28 5.263 10.625 0.194 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.652 9.599 1.666 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.931 11.207 1.263 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.311 10.176 2.725 1.00 50.00 C ATOM 480 CH2 TRP A 28 5.440 10.976 2.519 1.00 50.00 C ATOM 0 H TRP A 28 2.036 10.729 -2.468 1.00 10.00 H new ATOM 0 HA TRP A 28 0.389 8.461 -1.651 1.00 10.00 H new ATOM 0 HB2 TRP A 28 2.467 7.701 -0.521 1.00 50.00 H new ATOM 0 HB3 TRP A 28 2.709 8.007 -2.229 1.00 50.00 H new ATOM 0 HD1 TRP A 28 4.547 9.827 -2.900 1.00 50.00 H new ATOM 0 HE1 TRP A 28 6.295 11.199 -1.582 1.00 50.00 H new ATOM 0 HE3 TRP A 28 2.780 8.985 1.833 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 6.807 11.820 1.109 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 3.952 10.010 3.730 1.00 50.00 H new ATOM 0 HH2 TRP A 28 5.935 11.421 3.370 1.00 50.00 H new ATOM 491 N LYS A 29 0.125 8.812 0.841 1.00 10.00 N ATOM 492 CA LYS A 29 -0.118 8.994 2.290 1.00 10.00 C ATOM 493 C LYS A 29 0.285 7.696 3.003 1.00 10.00 C ATOM 494 O LYS A 29 0.433 6.652 2.352 1.00 50.00 O ATOM 495 CB LYS A 29 -1.610 9.325 2.596 1.00 50.00 C ATOM 496 CG LYS A 29 -2.137 10.627 1.954 1.00 50.00 C ATOM 497 CD LYS A 29 -3.583 11.007 2.396 1.00 50.00 C ATOM 498 CE LYS A 29 -4.681 10.050 1.875 1.00 50.00 C ATOM 499 NZ LYS A 29 -4.700 8.731 2.566 1.00 75.00 N ATOM 0 H LYS A 29 -0.193 7.906 0.496 1.00 10.00 H new ATOM 0 HA LYS A 29 0.474 9.838 2.645 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -2.228 8.494 2.255 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -1.737 9.394 3.676 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -1.463 11.445 2.208 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.115 10.521 0.869 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -3.623 11.029 3.485 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -3.803 12.017 2.049 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -5.654 10.527 1.995 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -4.534 9.889 0.807 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -5.679 8.484 2.816 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -4.310 8.003 1.934 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -4.124 8.784 3.431 1.00 75.00 H new ATOM 513 N GLY A 30 0.456 7.752 4.331 1.00 10.00 N ATOM 514 CA GLY A 30 0.809 6.572 5.111 1.00 10.00 C ATOM 515 C GLY A 30 1.188 6.913 6.557 1.00 10.00 C ATOM 516 O GLY A 30 0.809 7.980 7.051 1.00 50.00 O ATOM 0 H GLY A 30 0.354 8.605 4.882 1.00 10.00 H new ATOM 0 HA2 GLY A 30 -0.031 5.878 5.114 1.00 10.00 H new ATOM 0 HA3 GLY A 30 1.644 6.060 4.632 1.00 10.00 H new ATOM 520 N PRO A 31 1.927 6.010 7.287 1.00 10.00 N ATOM 521 CA PRO A 31 2.349 4.679 6.784 1.00 10.00 C ATOM 522 C PRO A 31 1.242 3.598 6.927 1.00 10.00 C ATOM 523 O PRO A 31 0.760 3.316 8.033 1.00 50.00 O ATOM 524 CB PRO A 31 3.583 4.359 7.661 1.00 50.00 C ATOM 525 CG PRO A 31 3.317 5.046 8.975 1.00 50.00 C ATOM 526 CD PRO A 31 2.425 6.251 8.669 1.00 50.00 C ATOM 0 HA PRO A 31 2.562 4.685 5.715 1.00 10.00 H new ATOM 0 HB2 PRO A 31 3.704 3.284 7.795 1.00 50.00 H new ATOM 0 HB3 PRO A 31 4.500 4.728 7.201 1.00 50.00 H new ATOM 0 HG2 PRO A 31 2.826 4.368 9.673 1.00 50.00 H new ATOM 0 HG3 PRO A 31 4.250 5.363 9.441 1.00 50.00 H new ATOM 0 HD2 PRO A 31 1.602 6.325 9.379 1.00 50.00 H new ATOM 0 HD3 PRO A 31 2.985 7.184 8.731 1.00 50.00 H new ATOM 534 N TYR A 32 0.839 3.030 5.781 1.00 10.00 N ATOM 535 CA TYR A 32 -0.083 1.887 5.710 1.00 10.00 C ATOM 536 C TYR A 32 0.694 0.580 5.942 1.00 10.00 C ATOM 537 O TYR A 32 1.898 0.531 5.700 1.00 50.00 O ATOM 538 CB TYR A 32 -0.797 1.879 4.335 1.00 50.00 C ATOM 539 CG TYR A 32 -1.824 3.006 4.152 1.00 50.00 C ATOM 540 CD1 TYR A 32 -3.159 2.828 4.528 1.00 50.00 C ATOM 541 CD2 TYR A 32 -1.464 4.243 3.611 1.00 50.00 C ATOM 542 CE1 TYR A 32 -4.092 3.833 4.364 1.00 50.00 C ATOM 543 CE2 TYR A 32 -2.397 5.250 3.444 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.704 5.045 3.824 1.00 50.00 C ATOM 545 OH TYR A 32 -4.629 6.054 3.665 1.00 50.00 O ATOM 0 H TYR A 32 1.148 3.356 4.865 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.842 1.975 6.488 1.00 10.00 H new ATOM 0 HB2 TYR A 32 -0.047 1.955 3.548 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -1.299 0.920 4.205 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -3.467 1.885 4.955 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -0.439 4.416 3.318 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -5.119 3.673 4.656 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -2.100 6.196 3.016 1.00 50.00 H new ATOM 0 HH TYR A 32 -5.319 5.978 4.357 1.00 50.00 H new ATOM 555 N THR A 33 0.010 -0.469 6.429 1.00 10.00 N ATOM 556 CA THR A 33 0.651 -1.755 6.759 1.00 10.00 C ATOM 557 C THR A 33 0.147 -2.890 5.839 1.00 10.00 C ATOM 558 O THR A 33 -1.012 -3.297 5.945 1.00 50.00 O ATOM 559 CB THR A 33 0.405 -2.108 8.274 1.00 50.00 C ATOM 560 OG1 THR A 33 -0.999 -2.078 8.577 1.00 50.00 O ATOM 561 CG2 THR A 33 1.143 -1.139 9.224 1.00 50.00 C ATOM 0 H THR A 33 -0.995 -0.451 6.604 1.00 10.00 H new ATOM 0 HA THR A 33 1.723 -1.654 6.592 1.00 10.00 H new ATOM 0 HB THR A 33 0.800 -3.112 8.431 1.00 50.00 H new ATOM 0 HG1 THR A 33 -1.135 -2.301 9.522 1.00 50.00 H new ATOM 0 HG21 THR A 33 0.944 -1.421 10.258 1.00 50.00 H new ATOM 0 HG22 THR A 33 2.215 -1.189 9.034 1.00 50.00 H new ATOM 0 HG23 THR A 33 0.791 -0.122 9.051 1.00 50.00 H new ATOM 569 N VAL A 34 1.026 -3.402 4.937 1.00 10.00 N ATOM 570 CA VAL A 34 0.732 -4.590 4.105 1.00 10.00 C ATOM 571 C VAL A 34 0.722 -5.842 4.987 1.00 10.00 C ATOM 572 O VAL A 34 1.632 -6.061 5.792 1.00 50.00 O ATOM 573 CB VAL A 34 1.753 -4.798 2.912 1.00 50.00 C ATOM 574 CG1 VAL A 34 1.495 -6.127 2.147 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.707 -3.606 1.940 1.00 50.00 C ATOM 0 H VAL A 34 1.950 -3.003 4.770 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.246 -4.419 3.655 1.00 10.00 H new ATOM 0 HB VAL A 34 2.749 -4.859 3.351 1.00 50.00 H new ATOM 0 HG11 VAL A 34 2.218 -6.227 1.338 1.00 50.00 H new ATOM 0 HG12 VAL A 34 1.599 -6.968 2.833 1.00 50.00 H new ATOM 0 HG13 VAL A 34 0.487 -6.119 1.733 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.416 -3.770 1.129 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.702 -3.510 1.529 1.00 50.00 H new ATOM 0 HG23 VAL A 34 1.970 -2.692 2.472 1.00 50.00 H new ATOM 585 N LEU A 35 -0.338 -6.635 4.839 1.00 10.00 N ATOM 586 CA LEU A 35 -0.503 -7.915 5.522 1.00 10.00 C ATOM 587 C LEU A 35 -0.219 -9.054 4.537 1.00 10.00 C ATOM 588 O LEU A 35 0.700 -9.857 4.734 1.00 50.00 O ATOM 589 CB LEU A 35 -1.944 -8.030 6.084 1.00 50.00 C ATOM 590 CG LEU A 35 -2.418 -6.851 6.982 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.873 -7.058 7.424 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.485 -6.642 8.196 1.00 50.00 C ATOM 0 H LEU A 35 -1.121 -6.400 4.229 1.00 10.00 H new ATOM 0 HA LEU A 35 0.198 -7.981 6.354 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.634 -8.123 5.245 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.016 -8.952 6.660 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.370 -5.940 6.385 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -4.185 -6.223 8.051 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.516 -7.112 6.545 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.953 -7.986 7.990 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.851 -5.810 8.797 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.468 -7.548 8.802 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.477 -6.421 7.846 1.00 50.00 H new ATOM 604 N LEU A 36 -0.996 -9.072 3.446 1.00 10.00 N ATOM 605 CA LEU A 36 -0.993 -10.170 2.461 1.00 10.00 C ATOM 606 C LEU A 36 -0.688 -9.610 1.064 1.00 10.00 C ATOM 607 O LEU A 36 -0.889 -8.421 0.813 1.00 50.00 O ATOM 608 CB LEU A 36 -2.364 -10.897 2.517 1.00 50.00 C ATOM 609 CG LEU A 36 -2.569 -12.120 1.568 1.00 50.00 C ATOM 610 CD1 LEU A 36 -1.560 -13.254 1.867 1.00 50.00 C ATOM 611 CD2 LEU A 36 -4.025 -12.616 1.649 1.00 50.00 C ATOM 0 H LEU A 36 -1.649 -8.323 3.218 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.215 -10.897 2.694 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -2.524 -11.235 3.541 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.142 -10.166 2.297 1.00 50.00 H new ATOM 0 HG LEU A 36 -2.375 -11.795 0.546 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -1.736 -14.086 1.186 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -0.544 -12.882 1.732 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -1.688 -13.593 2.895 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -4.156 -13.469 0.983 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -4.251 -12.916 2.672 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.700 -11.814 1.349 1.00 50.00 H new ATOM 623 N THR A 37 -0.165 -10.466 0.168 1.00 10.00 N ATOM 624 CA THR A 37 0.188 -10.096 -1.211 1.00 10.00 C ATOM 625 C THR A 37 -0.508 -11.054 -2.202 1.00 10.00 C ATOM 626 O THR A 37 -0.437 -12.278 -2.037 1.00 50.00 O ATOM 627 CB THR A 37 1.743 -10.127 -1.416 1.00 50.00 C ATOM 628 OG1 THR A 37 2.266 -11.439 -1.151 1.00 50.00 O ATOM 629 CG2 THR A 37 2.468 -9.107 -0.513 1.00 50.00 C ATOM 0 H THR A 37 0.026 -11.444 0.385 1.00 10.00 H new ATOM 0 HA THR A 37 -0.155 -9.079 -1.399 1.00 10.00 H new ATOM 0 HB THR A 37 1.925 -9.859 -2.457 1.00 50.00 H new ATOM 0 HG1 THR A 37 1.548 -12.101 -1.237 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.542 -9.164 -0.689 1.00 50.00 H new ATOM 0 HG22 THR A 37 2.115 -8.102 -0.744 1.00 50.00 H new ATOM 0 HG23 THR A 37 2.259 -9.334 0.533 1.00 50.00 H new ATOM 637 N THR A 38 -1.186 -10.485 -3.219 1.00 10.00 N ATOM 638 CA THR A 38 -1.959 -11.241 -4.232 1.00 10.00 C ATOM 639 C THR A 38 -1.739 -10.587 -5.629 1.00 10.00 C ATOM 640 O THR A 38 -2.454 -9.638 -5.954 1.00 50.00 O ATOM 641 CB THR A 38 -3.497 -11.257 -3.862 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.923 -9.925 -3.508 1.00 50.00 O ATOM 643 CG2 THR A 38 -3.826 -12.223 -2.700 1.00 50.00 C ATOM 0 H THR A 38 -1.214 -9.476 -3.364 1.00 10.00 H new ATOM 0 HA THR A 38 -1.612 -12.274 -4.256 1.00 10.00 H new ATOM 0 HB THR A 38 -4.032 -11.613 -4.742 1.00 50.00 H new ATOM 0 HG1 THR A 38 -4.664 -9.978 -2.869 1.00 50.00 H new ATOM 0 HG21 THR A 38 -4.895 -12.191 -2.492 1.00 50.00 H new ATOM 0 HG22 THR A 38 -3.541 -13.238 -2.979 1.00 50.00 H new ATOM 0 HG23 THR A 38 -3.274 -11.923 -1.810 1.00 50.00 H new ATOM 651 N PRO A 39 -0.758 -11.106 -6.463 1.00 10.00 N ATOM 652 CA PRO A 39 -0.213 -10.438 -7.699 1.00 10.00 C ATOM 653 C PRO A 39 -1.169 -9.451 -8.434 1.00 10.00 C ATOM 654 O PRO A 39 -2.301 -9.826 -8.758 1.00 50.00 O ATOM 655 CB PRO A 39 0.116 -11.650 -8.586 1.00 50.00 C ATOM 656 CG PRO A 39 0.577 -12.720 -7.628 1.00 50.00 C ATOM 657 CD PRO A 39 -0.096 -12.434 -6.278 1.00 50.00 C ATOM 0 HA PRO A 39 0.621 -9.782 -7.449 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -0.758 -11.975 -9.150 1.00 50.00 H new ATOM 0 HB3 PRO A 39 0.892 -11.409 -9.312 1.00 50.00 H new ATOM 0 HG2 PRO A 39 0.302 -13.709 -7.994 1.00 50.00 H new ATOM 0 HG3 PRO A 39 1.662 -12.707 -7.528 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -0.821 -13.207 -6.025 1.00 50.00 H new ATOM 0 HD3 PRO A 39 0.634 -12.404 -5.469 1.00 50.00 H new ATOM 665 N THR A 40 -0.660 -8.208 -8.672 1.00 10.00 N ATOM 666 CA THR A 40 -1.398 -7.039 -9.239 1.00 10.00 C ATOM 667 C THR A 40 -2.126 -6.224 -8.127 1.00 10.00 C ATOM 668 O THR A 40 -2.559 -5.086 -8.358 1.00 50.00 O ATOM 669 CB THR A 40 -2.366 -7.423 -10.433 1.00 50.00 C ATOM 670 OG1 THR A 40 -1.622 -8.161 -11.431 1.00 50.00 O ATOM 671 CG2 THR A 40 -3.022 -6.207 -11.115 1.00 50.00 C ATOM 0 H THR A 40 0.314 -7.984 -8.466 1.00 10.00 H new ATOM 0 HA THR A 40 -0.641 -6.389 -9.678 1.00 10.00 H new ATOM 0 HB THR A 40 -3.168 -8.021 -9.999 1.00 50.00 H new ATOM 0 HG1 THR A 40 -2.218 -8.402 -12.171 1.00 50.00 H new ATOM 0 HG21 THR A 40 -3.670 -6.548 -11.922 1.00 50.00 H new ATOM 0 HG22 THR A 40 -3.613 -5.655 -10.384 1.00 50.00 H new ATOM 0 HG23 THR A 40 -2.248 -5.557 -11.522 1.00 50.00 H new ATOM 679 N ALA A 41 -2.219 -6.787 -6.897 1.00 10.00 N ATOM 680 CA ALA A 41 -2.792 -6.079 -5.729 1.00 10.00 C ATOM 681 C ALA A 41 -2.181 -6.604 -4.415 1.00 10.00 C ATOM 682 O ALA A 41 -1.775 -7.753 -4.326 1.00 50.00 O ATOM 683 CB ALA A 41 -4.325 -6.219 -5.715 1.00 50.00 C ATOM 0 H ALA A 41 -1.902 -7.734 -6.689 1.00 10.00 H new ATOM 0 HA ALA A 41 -2.545 -5.021 -5.814 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -4.730 -5.693 -4.851 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.738 -5.789 -6.628 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.594 -7.274 -5.657 1.00 50.00 H new ATOM 689 N LEU A 42 -2.086 -5.742 -3.398 1.00 10.00 N ATOM 690 CA LEU A 42 -1.597 -6.121 -2.057 1.00 10.00 C ATOM 691 C LEU A 42 -2.705 -5.835 -1.035 1.00 10.00 C ATOM 692 O LEU A 42 -3.313 -4.759 -1.072 1.00 50.00 O ATOM 693 CB LEU A 42 -0.296 -5.337 -1.690 1.00 50.00 C ATOM 694 CG LEU A 42 0.876 -5.390 -2.733 1.00 50.00 C ATOM 695 CD1 LEU A 42 2.134 -4.689 -2.191 1.00 50.00 C ATOM 696 CD2 LEU A 42 1.201 -6.830 -3.171 1.00 50.00 C ATOM 0 H LEU A 42 -2.345 -4.759 -3.476 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.349 -7.182 -2.049 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.562 -4.292 -1.530 1.00 50.00 H new ATOM 0 HB3 LEU A 42 0.076 -5.721 -0.740 1.00 50.00 H new ATOM 0 HG LEU A 42 0.535 -4.852 -3.617 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.929 -4.742 -2.935 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.905 -3.645 -1.978 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.460 -5.183 -1.276 1.00 50.00 H new ATOM 0 HD21 LEU A 42 2.018 -6.815 -3.893 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.496 -7.417 -2.301 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.320 -7.278 -3.630 1.00 50.00 H new ATOM 708 N LYS A 43 -2.958 -6.790 -0.123 1.00 10.00 N ATOM 709 CA LYS A 43 -3.964 -6.626 0.928 1.00 10.00 C ATOM 710 C LYS A 43 -3.333 -5.854 2.093 1.00 10.00 C ATOM 711 O LYS A 43 -2.471 -6.379 2.815 1.00 50.00 O ATOM 712 CB LYS A 43 -4.487 -8.002 1.422 1.00 50.00 C ATOM 713 CG LYS A 43 -5.599 -7.897 2.490 1.00 50.00 C ATOM 714 CD LYS A 43 -6.074 -9.260 3.027 1.00 50.00 C ATOM 715 CE LYS A 43 -7.258 -9.112 4.006 1.00 50.00 C ATOM 716 NZ LYS A 43 -6.964 -8.185 5.142 1.00 75.00 N ATOM 0 H LYS A 43 -2.473 -7.687 -0.097 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.814 -6.074 0.526 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -4.867 -8.564 0.569 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.653 -8.571 1.833 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.235 -7.296 3.323 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.451 -7.368 2.063 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -6.370 -9.896 2.193 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -5.247 -9.760 3.531 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -8.129 -8.746 3.462 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -7.519 -10.093 4.403 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -7.746 -8.216 5.827 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -6.082 -8.478 5.610 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -6.859 -7.215 4.781 1.00 75.00 H new ATOM 730 N VAL A 44 -3.777 -4.599 2.242 1.00 10.00 N ATOM 731 CA VAL A 44 -3.265 -3.646 3.232 1.00 10.00 C ATOM 732 C VAL A 44 -4.325 -3.426 4.332 1.00 10.00 C ATOM 733 O VAL A 44 -5.517 -3.291 4.031 1.00 50.00 O ATOM 734 CB VAL A 44 -2.919 -2.274 2.533 1.00 50.00 C ATOM 735 CG1 VAL A 44 -2.378 -1.246 3.544 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.926 -2.464 1.354 1.00 50.00 C ATOM 0 H VAL A 44 -4.521 -4.210 1.662 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.358 -4.048 3.682 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.850 -1.883 2.122 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -2.150 -0.313 3.028 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -3.129 -1.062 4.312 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.472 -1.634 4.008 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.713 -1.497 0.899 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -1.000 -2.903 1.725 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.368 -3.126 0.609 1.00 50.00 H new ATOM 746 N ASP A 45 -3.883 -3.421 5.601 1.00 10.00 N ATOM 747 CA ASP A 45 -4.738 -3.120 6.760 1.00 10.00 C ATOM 748 C ASP A 45 -5.171 -1.637 6.747 1.00 10.00 C ATOM 749 O ASP A 45 -4.387 -0.759 6.361 1.00 50.00 O ATOM 750 CB ASP A 45 -3.975 -3.442 8.068 1.00 50.00 C ATOM 751 CG ASP A 45 -4.852 -3.331 9.325 1.00 50.00 C ATOM 752 OD1 ASP A 45 -5.602 -4.293 9.621 1.00 50.00 O ATOM 753 OD2 ASP A 45 -4.816 -2.282 10.004 1.00 50.00 O ATOM 0 H ASP A 45 -2.916 -3.627 5.852 1.00 10.00 H new ATOM 0 HA ASP A 45 -5.634 -3.738 6.705 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -3.569 -4.451 8.005 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -3.128 -2.763 8.163 1.00 50.00 H new ATOM 758 N GLY A 46 -6.418 -1.376 7.172 1.00 10.00 N ATOM 759 CA GLY A 46 -7.011 -0.034 7.107 1.00 10.00 C ATOM 760 C GLY A 46 -7.778 0.201 5.807 1.00 10.00 C ATOM 761 O GLY A 46 -8.617 1.101 5.729 1.00 50.00 O ATOM 0 H GLY A 46 -7.037 -2.084 7.567 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -7.684 0.104 7.953 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -6.223 0.713 7.201 1.00 10.00 H new ATOM 765 N ILE A 47 -7.485 -0.622 4.788 1.00 10.00 N ATOM 766 CA ILE A 47 -8.115 -0.552 3.458 1.00 10.00 C ATOM 767 C ILE A 47 -9.321 -1.522 3.391 1.00 10.00 C ATOM 768 O ILE A 47 -9.411 -2.453 4.204 1.00 50.00 O ATOM 769 CB ILE A 47 -7.029 -0.884 2.357 1.00 50.00 C ATOM 770 CG1 ILE A 47 -5.831 0.121 2.459 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.605 -0.922 0.919 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.190 1.587 2.248 1.00 50.00 C ATOM 0 H ILE A 47 -6.793 -1.367 4.865 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.496 0.452 3.272 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.670 -1.893 2.561 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.372 0.014 3.442 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.078 -0.161 1.723 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.807 -1.155 0.214 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.379 -1.687 0.857 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -8.034 0.049 0.673 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.292 2.198 2.339 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -6.619 1.717 1.254 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -6.917 1.896 3.000 1.00 50.00 H new ATOM 784 N ALA A 48 -10.249 -1.267 2.432 1.00 10.00 N ATOM 785 CA ALA A 48 -11.457 -2.088 2.218 1.00 10.00 C ATOM 786 C ALA A 48 -11.104 -3.579 2.039 1.00 10.00 C ATOM 787 O ALA A 48 -11.667 -4.435 2.735 1.00 50.00 O ATOM 788 CB ALA A 48 -12.248 -1.564 1.001 1.00 50.00 C ATOM 0 H ALA A 48 -10.174 -0.481 1.786 1.00 10.00 H new ATOM 0 HA ALA A 48 -12.082 -2.005 3.107 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.137 -2.178 0.853 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.546 -0.531 1.178 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -11.621 -1.613 0.111 1.00 50.00 H new ATOM 794 N ALA A 49 -10.168 -3.877 1.109 1.00 10.00 N ATOM 795 CA ALA A 49 -9.571 -5.222 0.991 1.00 10.00 C ATOM 796 C ALA A 49 -8.159 -5.167 0.360 1.00 10.00 C ATOM 797 O ALA A 49 -7.183 -5.574 0.990 1.00 50.00 O ATOM 798 CB ALA A 49 -10.498 -6.151 0.187 1.00 50.00 C ATOM 0 H ALA A 49 -9.812 -3.203 0.431 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.459 -5.628 1.997 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.044 -7.139 0.109 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.460 -6.233 0.694 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.648 -5.740 -0.811 1.00 50.00 H new ATOM 804 N TRP A 50 -8.050 -4.606 -0.863 1.00 10.00 N ATOM 805 CA TRP A 50 -6.785 -4.620 -1.650 1.00 10.00 C ATOM 806 C TRP A 50 -6.503 -3.253 -2.301 1.00 10.00 C ATOM 807 O TRP A 50 -7.396 -2.645 -2.902 1.00 50.00 O ATOM 808 CB TRP A 50 -6.831 -5.691 -2.787 1.00 50.00 C ATOM 809 CG TRP A 50 -6.867 -7.135 -2.330 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.809 -7.879 -1.900 1.00 50.00 C ATOM 811 CD2 TRP A 50 -8.000 -8.023 -2.326 1.00 50.00 C ATOM 812 NE1 TRP A 50 -6.215 -9.156 -1.596 1.00 50.00 N ATOM 813 CE2 TRP A 50 -7.555 -9.271 -1.850 1.00 50.00 C ATOM 814 CE3 TRP A 50 -9.347 -7.874 -2.663 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -8.405 -10.362 -1.707 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -10.194 -8.959 -2.524 1.00 50.00 C ATOM 817 CH2 TRP A 50 -9.718 -10.189 -2.048 1.00 50.00 C ATOM 0 H TRP A 50 -8.822 -4.135 -1.334 1.00 10.00 H new ATOM 0 HA TRP A 50 -5.993 -4.861 -0.941 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.710 -5.502 -3.403 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -5.959 -5.553 -3.426 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.796 -7.516 -1.811 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -5.614 -9.899 -1.239 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.721 -6.928 -3.026 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -8.042 -11.311 -1.340 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -11.237 -8.857 -2.786 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -10.403 -11.018 -1.948 1.00 50.00 H new ATOM 828 N ILE A 51 -5.245 -2.802 -2.191 1.00 10.00 N ATOM 829 CA ILE A 51 -4.700 -1.679 -2.971 1.00 10.00 C ATOM 830 C ILE A 51 -3.992 -2.252 -4.211 1.00 10.00 C ATOM 831 O ILE A 51 -3.111 -3.106 -4.079 1.00 50.00 O ATOM 832 CB ILE A 51 -3.685 -0.814 -2.117 1.00 50.00 C ATOM 833 CG1 ILE A 51 -4.424 -0.075 -0.962 1.00 50.00 C ATOM 834 CG2 ILE A 51 -2.893 0.190 -2.993 1.00 50.00 C ATOM 835 CD1 ILE A 51 -5.431 0.968 -1.417 1.00 50.00 C ATOM 0 H ILE A 51 -4.567 -3.212 -1.549 1.00 10.00 H new ATOM 0 HA ILE A 51 -5.517 -1.020 -3.265 1.00 10.00 H new ATOM 0 HB ILE A 51 -2.961 -1.504 -1.682 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -4.939 -0.813 -0.347 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -3.683 0.409 -0.326 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -2.210 0.761 -2.364 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.324 -0.355 -3.746 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -3.588 0.871 -3.485 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -5.895 1.430 -0.546 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -4.923 1.732 -2.005 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -6.198 0.491 -2.027 1.00 50.00 H new ATOM 847 N HIS A 52 -4.388 -1.779 -5.403 1.00 10.00 N ATOM 848 CA HIS A 52 -3.792 -2.198 -6.685 1.00 10.00 C ATOM 849 C HIS A 52 -2.316 -1.741 -6.684 1.00 10.00 C ATOM 850 O HIS A 52 -2.041 -0.608 -6.291 1.00 50.00 O ATOM 851 CB HIS A 52 -4.601 -1.577 -7.854 1.00 50.00 C ATOM 852 CG HIS A 52 -4.339 -2.157 -9.220 1.00 50.00 C ATOM 853 ND1 HIS A 52 -3.267 -1.817 -10.010 1.00 50.00 N ATOM 854 CD2 HIS A 52 -5.062 -3.048 -9.939 1.00 50.00 C ATOM 855 CE1 HIS A 52 -3.362 -2.453 -11.164 1.00 50.00 C ATOM 856 NE2 HIS A 52 -4.437 -3.206 -11.136 1.00 50.00 N ATOM 0 H HIS A 52 -5.134 -1.092 -5.507 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.825 -3.280 -6.814 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.663 -1.685 -7.633 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.390 -0.508 -7.888 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -5.968 -3.542 -9.620 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -2.672 -2.368 -11.991 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -4.753 -3.813 -11.892 1.00 50.00 H new ATOM 865 N ALA A 53 -1.403 -2.622 -7.142 1.00 10.00 N ATOM 866 CA ALA A 53 0.055 -2.564 -6.845 1.00 10.00 C ATOM 867 C ALA A 53 0.751 -1.249 -7.267 1.00 10.00 C ATOM 868 O ALA A 53 1.733 -0.841 -6.633 1.00 50.00 O ATOM 869 CB ALA A 53 0.766 -3.786 -7.467 1.00 50.00 C ATOM 0 H ALA A 53 -1.656 -3.409 -7.739 1.00 10.00 H new ATOM 0 HA ALA A 53 0.140 -2.589 -5.759 1.00 10.00 H new ATOM 0 HB1 ALA A 53 1.832 -3.738 -7.246 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.350 -4.702 -7.047 1.00 50.00 H new ATOM 0 HB3 ALA A 53 0.619 -3.782 -8.547 1.00 50.00 H new ATOM 875 N ALA A 54 0.226 -0.586 -8.313 1.00 10.00 N ATOM 876 CA ALA A 54 0.782 0.697 -8.815 1.00 10.00 C ATOM 877 C ALA A 54 0.448 1.890 -7.886 1.00 10.00 C ATOM 878 O ALA A 54 0.872 3.020 -8.140 1.00 50.00 O ATOM 879 CB ALA A 54 0.293 0.961 -10.250 1.00 50.00 C ATOM 0 H ALA A 54 -0.587 -0.915 -8.834 1.00 10.00 H new ATOM 0 HA ALA A 54 1.868 0.603 -8.821 1.00 10.00 H new ATOM 0 HB1 ALA A 54 0.707 1.904 -10.608 1.00 50.00 H new ATOM 0 HB2 ALA A 54 0.621 0.151 -10.901 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -0.796 1.016 -10.259 1.00 50.00 H new ATOM 885 N HIS A 55 -0.324 1.632 -6.820 1.00 10.00 N ATOM 886 CA HIS A 55 -0.622 2.616 -5.761 1.00 10.00 C ATOM 887 C HIS A 55 0.096 2.227 -4.457 1.00 10.00 C ATOM 888 O HIS A 55 -0.172 2.812 -3.420 1.00 50.00 O ATOM 889 CB HIS A 55 -2.155 2.724 -5.500 1.00 50.00 C ATOM 890 CG HIS A 55 -2.979 3.077 -6.705 1.00 50.00 C ATOM 891 ND1 HIS A 55 -2.853 4.270 -7.377 1.00 50.00 N ATOM 892 CD2 HIS A 55 -3.934 2.381 -7.362 1.00 50.00 C ATOM 893 CE1 HIS A 55 -3.691 4.294 -8.393 1.00 50.00 C ATOM 894 NE2 HIS A 55 -4.360 3.161 -8.402 1.00 50.00 N ATOM 0 H HIS A 55 -0.765 0.726 -6.664 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.262 3.587 -6.101 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -2.509 1.773 -5.102 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -2.325 3.475 -4.729 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -2.210 5.021 -7.127 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -4.293 1.394 -7.112 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -3.809 5.104 -9.097 1.00 50.00 H new ATOM 903 N VAL A 56 0.996 1.226 -4.501 1.00 10.00 N ATOM 904 CA VAL A 56 1.787 0.826 -3.316 1.00 10.00 C ATOM 905 C VAL A 56 3.237 1.316 -3.474 1.00 10.00 C ATOM 906 O VAL A 56 3.893 1.014 -4.475 1.00 50.00 O ATOM 907 CB VAL A 56 1.788 -0.728 -3.072 1.00 50.00 C ATOM 908 CG1 VAL A 56 2.512 -1.076 -1.744 1.00 50.00 C ATOM 909 CG2 VAL A 56 0.351 -1.300 -3.084 1.00 50.00 C ATOM 0 H VAL A 56 1.195 0.680 -5.339 1.00 10.00 H new ATOM 0 HA VAL A 56 1.314 1.288 -2.450 1.00 10.00 H new ATOM 0 HB VAL A 56 2.336 -1.194 -3.891 1.00 50.00 H new ATOM 0 HG11 VAL A 56 2.501 -2.156 -1.596 1.00 50.00 H new ATOM 0 HG12 VAL A 56 3.544 -0.727 -1.790 1.00 50.00 H new ATOM 0 HG13 VAL A 56 2.001 -0.590 -0.913 1.00 50.00 H new ATOM 0 HG21 VAL A 56 0.386 -2.376 -2.913 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.236 -0.826 -2.297 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.112 -1.102 -4.051 1.00 50.00 H new ATOM 919 N LYS A 57 3.721 2.065 -2.481 1.00 10.00 N ATOM 920 CA LYS A 57 5.098 2.561 -2.425 1.00 10.00 C ATOM 921 C LYS A 57 5.717 2.120 -1.098 1.00 10.00 C ATOM 922 O LYS A 57 5.314 2.600 -0.044 1.00 50.00 O ATOM 923 CB LYS A 57 5.106 4.106 -2.568 1.00 50.00 C ATOM 924 CG LYS A 57 6.485 4.780 -2.336 1.00 50.00 C ATOM 925 CD LYS A 57 6.499 6.276 -2.720 1.00 50.00 C ATOM 926 CE LYS A 57 6.370 6.496 -4.232 1.00 50.00 C ATOM 927 NZ LYS A 57 7.475 5.829 -4.971 1.00 75.00 N ATOM 0 H LYS A 57 3.158 2.349 -1.680 1.00 10.00 H new ATOM 0 HA LYS A 57 5.688 2.151 -3.245 1.00 10.00 H new ATOM 0 HB2 LYS A 57 4.756 4.365 -3.567 1.00 50.00 H new ATOM 0 HB3 LYS A 57 4.390 4.525 -1.861 1.00 50.00 H new ATOM 0 HG2 LYS A 57 6.761 4.678 -1.287 1.00 50.00 H new ATOM 0 HG3 LYS A 57 7.242 4.254 -2.918 1.00 50.00 H new ATOM 0 HD2 LYS A 57 5.681 6.786 -2.211 1.00 50.00 H new ATOM 0 HD3 LYS A 57 7.426 6.729 -2.368 1.00 50.00 H new ATOM 0 HE2 LYS A 57 5.412 6.108 -4.578 1.00 50.00 H new ATOM 0 HE3 LYS A 57 6.378 7.564 -4.448 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 7.524 6.208 -5.938 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 8.376 6.007 -4.483 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 7.299 4.805 -5.009 1.00 75.00 H new ATOM 941 N ALA A 58 6.687 1.196 -1.166 1.00 10.00 N ATOM 942 CA ALA A 58 7.387 0.664 0.014 1.00 10.00 C ATOM 943 C ALA A 58 8.078 1.807 0.785 1.00 10.00 C ATOM 944 O ALA A 58 8.954 2.477 0.236 1.00 50.00 O ATOM 945 CB ALA A 58 8.404 -0.407 -0.424 1.00 50.00 C ATOM 0 H ALA A 58 7.010 0.794 -2.046 1.00 10.00 H new ATOM 0 HA ALA A 58 6.664 0.198 0.684 1.00 10.00 H new ATOM 0 HB1 ALA A 58 8.920 -0.799 0.452 1.00 50.00 H new ATOM 0 HB2 ALA A 58 7.882 -1.219 -0.930 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.130 0.038 -1.104 1.00 50.00 H new ATOM 951 N ALA A 59 7.664 2.035 2.043 1.00 10.00 N ATOM 952 CA ALA A 59 8.165 3.154 2.854 1.00 10.00 C ATOM 953 C ALA A 59 9.514 2.780 3.470 1.00 10.00 C ATOM 954 O ALA A 59 9.814 1.590 3.645 1.00 50.00 O ATOM 955 CB ALA A 59 7.147 3.530 3.942 1.00 50.00 C ATOM 0 H ALA A 59 6.977 1.452 2.522 1.00 10.00 H new ATOM 0 HA ALA A 59 8.304 4.025 2.214 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.535 4.360 4.532 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.207 3.825 3.475 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.975 2.672 4.592 1.00 50.00 H new