USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 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 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -120:sc= -1.69! (180deg=-5.28!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= -0.038 (180deg=-0.346) USER MOD Single : A 31 ASN : amide:sc= -1.84! C(o=-1.8!,f=-7.3!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 130:sc= -1.18 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 0.214 -2.031 4.467 1.00 0.00 N ATOM 138 CA SER A 12 -0.411 -2.362 5.742 1.00 0.00 C ATOM 139 C SER A 12 -1.019 -1.119 6.387 1.00 0.00 C ATOM 140 O SER A 12 -0.543 -0.003 6.180 1.00 0.00 O ATOM 141 CB SER A 12 0.613 -2.991 6.688 1.00 0.00 C ATOM 142 OG SER A 12 -0.027 -3.667 7.757 1.00 0.00 O ATOM 0 HA SER A 12 -1.209 -3.080 5.552 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.241 -3.690 6.136 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.270 -2.217 7.085 1.00 0.00 H new ATOM 0 HG SER A 12 0.649 -4.062 8.346 1.00 0.00 H new ATOM 148 N ALA A 13 -2.074 -1.323 7.168 1.00 0.00 N ATOM 149 CA ALA A 13 -2.748 -0.221 7.845 1.00 0.00 C ATOM 150 C ALA A 13 -1.740 0.753 8.445 1.00 0.00 C ATOM 151 O ALA A 13 -1.689 1.922 8.063 1.00 0.00 O ATOM 152 CB ALA A 13 -3.676 -0.754 8.925 1.00 0.00 C ATOM 0 H ALA A 13 -2.481 -2.241 7.348 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.340 0.319 7.106 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.172 0.079 9.422 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.425 -1.405 8.473 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.097 -1.319 9.655 1.00 0.00 H new ATOM 158 N SER A 14 -0.938 0.264 9.385 1.00 0.00 N ATOM 159 CA SER A 14 0.066 1.094 10.041 1.00 0.00 C ATOM 160 C SER A 14 0.718 2.047 9.045 1.00 0.00 C ATOM 161 O SER A 14 0.789 3.253 9.280 1.00 0.00 O ATOM 162 CB SER A 14 1.134 0.216 10.696 1.00 0.00 C ATOM 163 OG SER A 14 0.771 -0.125 12.023 1.00 0.00 O ATOM 0 H SER A 14 -0.964 -0.703 9.710 1.00 0.00 H new ATOM 0 HA SER A 14 -0.432 1.684 10.810 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.273 -0.692 10.109 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.089 0.742 10.701 1.00 0.00 H new ATOM 0 HG SER A 14 1.469 -0.688 12.419 1.00 0.00 H new ATOM 169 N GLU A 15 1.192 1.497 7.931 1.00 0.00 N ATOM 170 CA GLU A 15 1.838 2.299 6.899 1.00 0.00 C ATOM 171 C GLU A 15 0.841 3.250 6.245 1.00 0.00 C ATOM 172 O GLU A 15 1.021 4.467 6.265 1.00 0.00 O ATOM 173 CB GLU A 15 2.468 1.394 5.839 1.00 0.00 C ATOM 174 CG GLU A 15 3.745 0.713 6.300 1.00 0.00 C ATOM 175 CD GLU A 15 4.254 -0.310 5.303 1.00 0.00 C ATOM 176 OE1 GLU A 15 3.436 -0.834 4.519 1.00 0.00 O ATOM 177 OE2 GLU A 15 5.473 -0.586 5.307 1.00 0.00 O ATOM 0 H GLU A 15 1.141 0.500 7.721 1.00 0.00 H new ATOM 0 HA GLU A 15 2.621 2.891 7.372 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.745 0.632 5.548 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.683 1.986 4.949 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.515 1.467 6.466 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.566 0.224 7.257 1.00 0.00 H new ATOM 184 N ALA A 16 -0.213 2.685 5.664 1.00 0.00 N ATOM 185 CA ALA A 16 -1.240 3.481 5.004 1.00 0.00 C ATOM 186 C ALA A 16 -1.500 4.779 5.761 1.00 0.00 C ATOM 187 O ALA A 16 -1.421 5.868 5.192 1.00 0.00 O ATOM 188 CB ALA A 16 -2.527 2.678 4.871 1.00 0.00 C ATOM 0 H ALA A 16 -0.378 1.679 5.637 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.881 3.738 4.008 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.285 3.285 4.376 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.337 1.782 4.280 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.881 2.391 5.861 1.00 0.00 H new ATOM 194 N CYS A 17 -1.811 4.656 7.047 1.00 0.00 N ATOM 195 CA CYS A 17 -2.084 5.820 7.883 1.00 0.00 C ATOM 196 C CYS A 17 -0.914 6.799 7.850 1.00 0.00 C ATOM 197 O CYS A 17 -1.085 7.975 7.525 1.00 0.00 O ATOM 198 CB CYS A 17 -2.361 5.386 9.323 1.00 0.00 C ATOM 199 SG CYS A 17 -3.322 6.581 10.281 1.00 0.00 S ATOM 0 H CYS A 17 -1.880 3.762 7.533 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.966 6.323 7.487 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.894 4.435 9.309 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.411 5.211 9.828 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.507 6.124 11.484 1.00 0.00 H new ATOM 205 N LEU A 18 0.272 6.307 8.188 1.00 0.00 N ATOM 206 CA LEU A 18 1.470 7.139 8.199 1.00 0.00 C ATOM 207 C LEU A 18 1.508 8.055 6.980 1.00 0.00 C ATOM 208 O LEU A 18 1.785 9.249 7.095 1.00 0.00 O ATOM 209 CB LEU A 18 2.723 6.263 8.231 1.00 0.00 C ATOM 210 CG LEU A 18 3.246 5.890 9.620 1.00 0.00 C ATOM 211 CD1 LEU A 18 4.202 4.711 9.531 1.00 0.00 C ATOM 212 CD2 LEU A 18 3.925 7.084 10.273 1.00 0.00 C ATOM 0 H LEU A 18 0.430 5.336 8.458 1.00 0.00 H new ATOM 0 HA LEU A 18 1.444 7.758 9.096 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.513 5.343 7.685 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.517 6.780 7.692 1.00 0.00 H new ATOM 0 HG LEU A 18 2.399 5.597 10.240 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.564 4.460 10.528 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.682 3.852 9.107 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.047 4.975 8.894 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.290 6.800 11.260 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.762 7.409 9.656 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.209 7.900 10.372 1.00 0.00 H new ATOM 224 N PHE A 19 1.226 7.489 5.812 1.00 0.00 N ATOM 225 CA PHE A 19 1.226 8.254 4.570 1.00 0.00 C ATOM 226 C PHE A 19 0.211 9.392 4.633 1.00 0.00 C ATOM 227 O PHE A 19 0.559 10.558 4.451 1.00 0.00 O ATOM 228 CB PHE A 19 0.914 7.341 3.383 1.00 0.00 C ATOM 229 CG PHE A 19 0.943 8.048 2.059 1.00 0.00 C ATOM 230 CD1 PHE A 19 2.096 8.680 1.621 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.182 8.083 1.251 1.00 0.00 C ATOM 232 CE1 PHE A 19 2.127 9.332 0.403 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.157 8.733 0.032 1.00 0.00 C ATOM 234 CZ PHE A 19 0.998 9.359 -0.393 1.00 0.00 C ATOM 0 H PHE A 19 0.994 6.502 5.699 1.00 0.00 H new ATOM 0 HA PHE A 19 2.219 8.683 4.437 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.634 6.523 3.365 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.070 6.896 3.526 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.981 8.663 2.239 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.089 7.596 1.578 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.033 9.820 0.074 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.041 8.751 -0.588 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.019 9.868 -1.345 1.00 0.00 H new ATOM 244 N GLU A 20 -1.046 9.042 4.890 1.00 0.00 N ATOM 245 CA GLU A 20 -2.111 10.034 4.974 1.00 0.00 C ATOM 246 C GLU A 20 -1.657 11.255 5.767 1.00 0.00 C ATOM 247 O GLU A 20 -1.736 12.384 5.287 1.00 0.00 O ATOM 248 CB GLU A 20 -3.355 9.423 5.623 1.00 0.00 C ATOM 249 CG GLU A 20 -4.272 8.716 4.639 1.00 0.00 C ATOM 250 CD GLU A 20 -5.589 8.298 5.265 1.00 0.00 C ATOM 251 OE1 GLU A 20 -5.987 8.915 6.275 1.00 0.00 O ATOM 252 OE2 GLU A 20 -6.219 7.354 4.746 1.00 0.00 O ATOM 0 H GLU A 20 -1.351 8.081 5.043 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.357 10.353 3.961 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.043 8.714 6.389 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.915 10.211 6.127 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.469 9.375 3.794 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.766 7.835 4.245 1.00 0.00 H new ATOM 259 N GLU A 21 -1.181 11.017 6.986 1.00 0.00 N ATOM 260 CA GLU A 21 -0.715 12.098 7.846 1.00 0.00 C ATOM 261 C GLU A 21 0.501 12.793 7.239 1.00 0.00 C ATOM 262 O GLU A 21 0.619 14.017 7.287 1.00 0.00 O ATOM 263 CB GLU A 21 -0.366 11.561 9.236 1.00 0.00 C ATOM 264 CG GLU A 21 0.583 10.374 9.209 1.00 0.00 C ATOM 265 CD GLU A 21 0.891 9.842 10.594 1.00 0.00 C ATOM 266 OE1 GLU A 21 1.588 10.543 11.359 1.00 0.00 O ATOM 267 OE2 GLU A 21 0.438 8.723 10.915 1.00 0.00 O ATOM 0 H GLU A 21 -1.108 10.087 7.399 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.521 12.826 7.937 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.084 12.362 9.823 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.285 11.270 9.745 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.146 9.578 8.607 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.513 10.668 8.722 1.00 0.00 H new ATOM 274 N ALA A 22 1.403 12.001 6.669 1.00 0.00 N ATOM 275 CA ALA A 22 2.609 12.538 6.051 1.00 0.00 C ATOM 276 C ALA A 22 2.271 13.644 5.057 1.00 0.00 C ATOM 277 O ALA A 22 2.726 14.780 5.197 1.00 0.00 O ATOM 278 CB ALA A 22 3.388 11.428 5.362 1.00 0.00 C ATOM 0 H ALA A 22 1.321 10.985 6.622 1.00 0.00 H new ATOM 0 HA ALA A 22 3.229 12.969 6.837 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.286 11.843 4.905 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.670 10.672 6.095 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.767 10.972 4.592 1.00 0.00 H new ATOM 284 N LEU A 23 1.468 13.306 4.053 1.00 0.00 N ATOM 285 CA LEU A 23 1.069 14.271 3.035 1.00 0.00 C ATOM 286 C LEU A 23 0.689 15.606 3.669 1.00 0.00 C ATOM 287 O LEU A 23 0.986 16.669 3.124 1.00 0.00 O ATOM 288 CB LEU A 23 -0.107 13.728 2.223 1.00 0.00 C ATOM 289 CG LEU A 23 -0.193 14.196 0.770 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.049 13.774 -0.002 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.447 13.648 0.105 1.00 0.00 C ATOM 0 H LEU A 23 1.081 12.371 3.923 1.00 0.00 H new ATOM 0 HA LEU A 23 1.918 14.433 2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.056 12.639 2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.031 14.007 2.729 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.248 15.285 0.763 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.970 14.116 -1.034 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.932 14.216 0.460 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.136 12.688 0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.491 13.992 -0.928 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.423 12.558 0.124 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.327 14.001 0.642 1.00 0.00 H new ATOM 303 N GLU A 24 0.035 15.542 4.824 1.00 0.00 N ATOM 304 CA GLU A 24 -0.383 16.747 5.532 1.00 0.00 C ATOM 305 C GLU A 24 0.758 17.305 6.377 1.00 0.00 C ATOM 306 O GLU A 24 0.841 18.511 6.610 1.00 0.00 O ATOM 307 CB GLU A 24 -1.592 16.448 6.421 1.00 0.00 C ATOM 308 CG GLU A 24 -2.789 15.904 5.659 1.00 0.00 C ATOM 309 CD GLU A 24 -3.735 15.116 6.545 1.00 0.00 C ATOM 310 OE1 GLU A 24 -4.623 15.738 7.164 1.00 0.00 O ATOM 311 OE2 GLU A 24 -3.587 13.879 6.619 1.00 0.00 O ATOM 0 H GLU A 24 -0.217 14.670 5.289 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.662 17.496 4.790 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.301 15.728 7.185 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.886 17.361 6.939 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.331 16.732 5.201 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.439 15.265 4.848 1.00 0.00 H new ATOM 318 N LYS A 25 1.637 16.418 6.833 1.00 0.00 N ATOM 319 CA LYS A 25 2.775 16.820 7.651 1.00 0.00 C ATOM 320 C LYS A 25 3.789 17.605 6.825 1.00 0.00 C ATOM 321 O LYS A 25 4.034 18.784 7.081 1.00 0.00 O ATOM 322 CB LYS A 25 3.445 15.590 8.267 1.00 0.00 C ATOM 323 CG LYS A 25 4.769 15.895 8.947 1.00 0.00 C ATOM 324 CD LYS A 25 4.578 16.223 10.419 1.00 0.00 C ATOM 325 CE LYS A 25 4.371 17.715 10.634 1.00 0.00 C ATOM 326 NZ LYS A 25 2.930 18.087 10.587 1.00 0.00 N ATOM 0 H LYS A 25 1.583 15.416 6.650 1.00 0.00 H new ATOM 0 HA LYS A 25 2.408 17.465 8.450 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.767 15.143 8.994 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.610 14.847 7.486 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.436 15.038 8.848 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.251 16.734 8.446 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.719 15.676 10.807 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.449 15.890 10.983 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.790 18.005 11.598 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.915 18.271 9.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.773 18.771 9.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.357 17.236 10.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.652 18.514 11.494 1.00 0.00 H new ATOM 340 N TYR A 26 4.376 16.943 5.833 1.00 0.00 N ATOM 341 CA TYR A 26 5.365 17.579 4.970 1.00 0.00 C ATOM 342 C TYR A 26 4.718 18.094 3.689 1.00 0.00 C ATOM 343 O TYR A 26 4.676 19.298 3.441 1.00 0.00 O ATOM 344 CB TYR A 26 6.484 16.593 4.630 1.00 0.00 C ATOM 345 CG TYR A 26 7.398 16.289 5.795 1.00 0.00 C ATOM 346 CD1 TYR A 26 7.947 17.311 6.558 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.712 14.978 6.133 1.00 0.00 C ATOM 348 CE1 TYR A 26 8.784 17.038 7.623 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.547 14.695 7.196 1.00 0.00 C ATOM 350 CZ TYR A 26 9.080 15.728 7.938 1.00 0.00 C ATOM 351 OH TYR A 26 9.912 15.452 8.999 1.00 0.00 O ATOM 0 H TYR A 26 4.184 15.967 5.607 1.00 0.00 H new ATOM 0 HA TYR A 26 5.789 18.427 5.508 1.00 0.00 H new ATOM 0 HB2 TYR A 26 6.041 15.663 4.274 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.077 16.998 3.810 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.716 18.338 6.315 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.296 14.167 5.554 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.204 17.845 8.205 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.781 13.670 7.445 1.00 0.00 H new ATOM 0 HH TYR A 26 10.018 14.482 9.088 1.00 0.00 H new ATOM 361 N GLY A 27 4.213 17.171 2.876 1.00 0.00 N ATOM 362 CA GLY A 27 3.574 17.551 1.629 1.00 0.00 C ATOM 363 C GLY A 27 3.983 16.658 0.473 1.00 0.00 C ATOM 364 O GLY A 27 4.519 15.569 0.678 1.00 0.00 O ATOM 0 H GLY A 27 4.235 16.168 3.058 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.492 17.509 1.751 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.829 18.584 1.394 1.00 0.00 H new ATOM 368 N LYS A 28 3.728 17.119 -0.746 1.00 0.00 N ATOM 369 CA LYS A 28 4.071 16.356 -1.941 1.00 0.00 C ATOM 370 C LYS A 28 5.495 15.816 -1.850 1.00 0.00 C ATOM 371 O LYS A 28 5.853 14.864 -2.543 1.00 0.00 O ATOM 372 CB LYS A 28 3.924 17.229 -3.189 1.00 0.00 C ATOM 373 CG LYS A 28 2.486 17.396 -3.647 1.00 0.00 C ATOM 374 CD LYS A 28 1.969 16.142 -4.332 1.00 0.00 C ATOM 375 CE LYS A 28 2.516 16.012 -5.745 1.00 0.00 C ATOM 376 NZ LYS A 28 1.996 17.082 -6.641 1.00 0.00 N ATOM 0 H LYS A 28 3.284 18.018 -0.933 1.00 0.00 H new ATOM 0 HA LYS A 28 3.384 15.513 -2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.349 18.212 -2.987 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.506 16.791 -4.000 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.855 17.630 -2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.417 18.241 -4.333 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.252 15.265 -3.749 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.880 16.166 -4.363 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.605 16.057 -5.719 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.247 15.036 -6.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.101 16.786 -7.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.991 17.250 -6.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.533 17.959 -6.483 1.00 0.00 H new ATOM 390 N ASP A 29 6.302 16.430 -0.991 1.00 0.00 N ATOM 391 CA ASP A 29 7.686 16.009 -0.808 1.00 0.00 C ATOM 392 C ASP A 29 7.754 14.571 -0.304 1.00 0.00 C ATOM 393 O ASP A 29 7.604 14.313 0.890 1.00 0.00 O ATOM 394 CB ASP A 29 8.399 16.941 0.173 1.00 0.00 C ATOM 395 CG ASP A 29 9.060 18.116 -0.522 1.00 0.00 C ATOM 396 OD1 ASP A 29 9.976 17.883 -1.338 1.00 0.00 O ATOM 397 OD2 ASP A 29 8.662 19.267 -0.249 1.00 0.00 O ATOM 0 H ASP A 29 6.021 17.221 -0.411 1.00 0.00 H new ATOM 0 HA ASP A 29 8.187 16.060 -1.775 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.681 17.312 0.904 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.152 16.377 0.723 1.00 0.00 H new ATOM 402 N PHE A 30 7.983 13.637 -1.221 1.00 0.00 N ATOM 403 CA PHE A 30 8.069 12.225 -0.871 1.00 0.00 C ATOM 404 C PHE A 30 9.396 11.915 -0.184 1.00 0.00 C ATOM 405 O PHE A 30 9.501 10.962 0.587 1.00 0.00 O ATOM 406 CB PHE A 30 7.915 11.356 -2.121 1.00 0.00 C ATOM 407 CG PHE A 30 6.842 11.836 -3.055 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.591 12.187 -2.573 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.083 11.938 -4.416 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.601 12.628 -3.431 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.098 12.380 -5.279 1.00 0.00 C ATOM 412 CZ PHE A 30 4.855 12.725 -4.785 1.00 0.00 C ATOM 0 H PHE A 30 8.112 13.833 -2.213 1.00 0.00 H new ATOM 0 HA PHE A 30 7.259 11.999 -0.178 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.865 11.329 -2.655 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.691 10.333 -1.818 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.387 12.115 -1.515 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.053 11.669 -4.807 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.630 12.896 -3.043 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.300 12.455 -6.337 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.083 13.070 -5.457 1.00 0.00 H new ATOM 422 N ASN A 31 10.408 12.729 -0.470 1.00 0.00 N ATOM 423 CA ASN A 31 11.729 12.543 0.120 1.00 0.00 C ATOM 424 C ASN A 31 11.672 12.677 1.638 1.00 0.00 C ATOM 425 O ASN A 31 11.858 11.702 2.365 1.00 0.00 O ATOM 426 CB ASN A 31 12.715 13.559 -0.458 1.00 0.00 C ATOM 427 CG ASN A 31 13.991 13.653 0.356 1.00 0.00 C ATOM 428 OD1 ASN A 31 13.969 14.046 1.522 1.00 0.00 O ATOM 429 ND2 ASN A 31 15.112 13.292 -0.257 1.00 0.00 N ATOM 0 H ASN A 31 10.338 13.523 -1.106 1.00 0.00 H new ATOM 0 HA ASN A 31 12.070 11.537 -0.124 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.961 13.281 -1.483 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.240 14.539 -0.499 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.002 13.334 0.240 1.00 0.00 H new ATOM 0 HD22 ASN A 31 15.084 12.972 -1.225 1.00 0.00 H new ATOM 436 N ASP A 32 11.413 13.892 2.108 1.00 0.00 N ATOM 437 CA ASP A 32 11.330 14.156 3.540 1.00 0.00 C ATOM 438 C ASP A 32 10.649 13.000 4.266 1.00 0.00 C ATOM 439 O ASP A 32 11.144 12.517 5.285 1.00 0.00 O ATOM 440 CB ASP A 32 10.566 15.456 3.797 1.00 0.00 C ATOM 441 CG ASP A 32 11.120 16.621 3.000 1.00 0.00 C ATOM 442 OD1 ASP A 32 11.122 16.539 1.753 1.00 0.00 O ATOM 443 OD2 ASP A 32 11.552 17.613 3.622 1.00 0.00 O ATOM 0 H ASP A 32 11.257 14.710 1.519 1.00 0.00 H new ATOM 0 HA ASP A 32 12.344 14.257 3.926 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.516 15.313 3.543 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.608 15.694 4.860 1.00 0.00 H new ATOM 448 N ILE A 33 9.512 12.563 3.737 1.00 0.00 N ATOM 449 CA ILE A 33 8.764 11.464 4.335 1.00 0.00 C ATOM 450 C ILE A 33 9.571 10.170 4.309 1.00 0.00 C ATOM 451 O ILE A 33 9.961 9.648 5.353 1.00 0.00 O ATOM 452 CB ILE A 33 7.424 11.235 3.610 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.572 12.505 3.654 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.677 10.067 4.237 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.662 12.663 2.456 1.00 0.00 C ATOM 0 H ILE A 33 9.088 12.953 2.895 1.00 0.00 H new ATOM 0 HA ILE A 33 8.565 11.744 5.369 1.00 0.00 H new ATOM 0 HB ILE A 33 7.628 10.993 2.567 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.967 12.496 4.561 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.229 13.372 3.718 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.732 9.917 3.715 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.282 9.164 4.159 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.481 10.282 5.287 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.088 13.584 2.554 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.262 12.704 1.547 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.980 11.815 2.403 1.00 0.00 H new ATOM 467 N ARG A 34 9.820 9.660 3.106 1.00 0.00 N ATOM 468 CA ARG A 34 10.582 8.427 2.943 1.00 0.00 C ATOM 469 C ARG A 34 11.855 8.460 3.785 1.00 0.00 C ATOM 470 O ARG A 34 12.429 7.418 4.099 1.00 0.00 O ATOM 471 CB ARG A 34 10.937 8.213 1.471 1.00 0.00 C ATOM 472 CG ARG A 34 11.922 7.079 1.240 1.00 0.00 C ATOM 473 CD ARG A 34 12.475 7.101 -0.176 1.00 0.00 C ATOM 474 NE ARG A 34 13.666 7.939 -0.286 1.00 0.00 N ATOM 475 CZ ARG A 34 14.590 7.783 -1.227 1.00 0.00 C ATOM 476 NH1 ARG A 34 14.461 6.826 -2.135 1.00 0.00 N ATOM 477 NH2 ARG A 34 15.647 8.585 -1.261 1.00 0.00 N ATOM 0 H ARG A 34 9.506 10.081 2.232 1.00 0.00 H new ATOM 0 HA ARG A 34 9.962 7.598 3.284 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.024 8.009 0.912 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.357 9.135 1.070 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.742 7.157 1.953 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.429 6.124 1.424 1.00 0.00 H new ATOM 0 HD2 ARG A 34 12.717 6.085 -0.486 1.00 0.00 H new ATOM 0 HD3 ARG A 34 11.709 7.469 -0.859 1.00 0.00 H new ATOM 0 HE ARG A 34 13.795 8.685 0.397 1.00 0.00 H new ATOM 0 HH11 ARG A 34 13.651 6.207 -2.112 1.00 0.00 H new ATOM 0 HH12 ARG A 34 15.172 6.708 -2.857 1.00 0.00 H new ATOM 0 HH21 ARG A 34 15.750 9.322 -0.564 1.00 0.00 H new ATOM 0 HH22 ARG A 34 16.356 8.464 -1.984 1.00 0.00 H new ATOM 491 N GLN A 35 12.290 9.664 4.144 1.00 0.00 N ATOM 492 CA GLN A 35 13.495 9.831 4.947 1.00 0.00 C ATOM 493 C GLN A 35 13.273 9.337 6.373 1.00 0.00 C ATOM 494 O GLN A 35 13.908 8.378 6.813 1.00 0.00 O ATOM 495 CB GLN A 35 13.922 11.300 4.965 1.00 0.00 C ATOM 496 CG GLN A 35 15.324 11.520 5.509 1.00 0.00 C ATOM 497 CD GLN A 35 16.403 11.152 4.509 1.00 0.00 C ATOM 498 OE1 GLN A 35 16.794 9.989 4.400 1.00 0.00 O ATOM 499 NE2 GLN A 35 16.891 12.143 3.772 1.00 0.00 N ATOM 0 H GLN A 35 11.826 10.537 3.892 1.00 0.00 H new ATOM 0 HA GLN A 35 14.287 9.235 4.495 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.868 11.698 3.952 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.214 11.868 5.568 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.439 12.566 5.793 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.455 10.927 6.414 1.00 0.00 H new ATOM 0 HE21 GLN A 35 16.538 13.092 3.895 1.00 0.00 H new ATOM 0 HE22 GLN A 35 17.619 11.955 3.083 1.00 0.00 H new ATOM 508 N ASP A 36 12.370 9.997 7.089 1.00 0.00 N ATOM 509 CA ASP A 36 12.063 9.624 8.464 1.00 0.00 C ATOM 510 C ASP A 36 10.789 8.787 8.529 1.00 0.00 C ATOM 511 O ASP A 36 10.815 7.630 8.947 1.00 0.00 O ATOM 512 CB ASP A 36 11.912 10.875 9.332 1.00 0.00 C ATOM 513 CG ASP A 36 13.223 11.306 9.959 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.286 10.991 9.386 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.186 11.960 11.023 1.00 0.00 O ATOM 0 H ASP A 36 11.837 10.794 6.739 1.00 0.00 H new ATOM 0 HA ASP A 36 12.889 9.024 8.845 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.518 11.690 8.725 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.182 10.682 10.119 1.00 0.00 H new ATOM 520 N PHE A 37 9.675 9.381 8.115 1.00 0.00 N ATOM 521 CA PHE A 37 8.391 8.691 8.129 1.00 0.00 C ATOM 522 C PHE A 37 8.562 7.215 7.783 1.00 0.00 C ATOM 523 O PHE A 37 8.293 6.338 8.605 1.00 0.00 O ATOM 524 CB PHE A 37 7.424 9.349 7.140 1.00 0.00 C ATOM 525 CG PHE A 37 6.610 10.457 7.745 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.200 11.662 8.085 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.254 10.290 7.974 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.453 12.684 8.641 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.502 11.308 8.530 1.00 0.00 C ATOM 530 CZ PHE A 37 5.103 12.506 8.864 1.00 0.00 C ATOM 0 H PHE A 37 9.636 10.339 7.766 1.00 0.00 H new ATOM 0 HA PHE A 37 7.979 8.765 9.135 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.992 9.744 6.298 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.751 8.590 6.743 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.257 11.806 7.914 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.779 9.355 7.715 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.925 13.620 8.900 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.445 11.167 8.703 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.517 13.302 9.299 1.00 0.00 H new ATOM 540 N LEU A 38 9.013 6.948 6.562 1.00 0.00 N ATOM 541 CA LEU A 38 9.221 5.577 6.107 1.00 0.00 C ATOM 542 C LEU A 38 10.576 5.431 5.422 1.00 0.00 C ATOM 543 O LEU A 38 10.722 5.666 4.222 1.00 0.00 O ATOM 544 CB LEU A 38 8.105 5.163 5.146 1.00 0.00 C ATOM 545 CG LEU A 38 6.686 5.185 5.718 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.672 5.468 4.620 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.371 3.867 6.410 1.00 0.00 C ATOM 0 H LEU A 38 9.241 7.662 5.870 1.00 0.00 H new ATOM 0 HA LEU A 38 9.202 4.924 6.979 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.136 5.822 4.279 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.316 4.155 4.788 1.00 0.00 H new ATOM 0 HG LEU A 38 6.624 5.985 6.456 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.669 5.480 5.046 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.886 6.437 4.168 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.734 4.691 3.858 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.358 3.900 6.811 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.451 3.051 5.692 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.078 3.705 7.223 1.00 0.00 H new ATOM 559 N PRO A 39 11.593 5.032 6.201 1.00 0.00 N ATOM 560 CA PRO A 39 12.954 4.843 5.691 1.00 0.00 C ATOM 561 C PRO A 39 13.063 3.638 4.763 1.00 0.00 C ATOM 562 O PRO A 39 13.807 3.662 3.783 1.00 0.00 O ATOM 563 CB PRO A 39 13.780 4.619 6.959 1.00 0.00 C ATOM 564 CG PRO A 39 12.810 4.083 7.953 1.00 0.00 C ATOM 565 CD PRO A 39 11.492 4.736 7.639 1.00 0.00 C ATOM 0 HA PRO A 39 13.287 5.692 5.094 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.594 3.916 6.782 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.231 5.548 7.307 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.735 2.998 7.880 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.127 4.313 8.970 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.654 4.074 7.855 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.342 5.642 8.226 1.00 0.00 H new ATOM 573 N TRP A 40 12.317 2.586 5.079 1.00 0.00 N ATOM 574 CA TRP A 40 12.330 1.370 4.273 1.00 0.00 C ATOM 575 C TRP A 40 11.578 1.578 2.962 1.00 0.00 C ATOM 576 O TRP A 40 12.041 1.168 1.897 1.00 0.00 O ATOM 577 CB TRP A 40 11.708 0.210 5.052 1.00 0.00 C ATOM 578 CG TRP A 40 10.336 0.511 5.572 1.00 0.00 C ATOM 579 CD1 TRP A 40 9.155 0.376 4.899 1.00 0.00 C ATOM 580 CD2 TRP A 40 10.002 1.001 6.877 1.00 0.00 C ATOM 581 NE1 TRP A 40 8.108 0.751 5.706 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.601 1.138 6.924 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.750 1.333 8.009 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.937 1.595 8.059 1.00 0.00 C ATOM 585 CZ3 TRP A 40 10.089 1.788 9.134 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.694 1.915 9.153 1.00 0.00 C ATOM 0 H TRP A 40 11.696 2.550 5.887 1.00 0.00 H new ATOM 0 HA TRP A 40 13.367 1.129 4.042 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.660 -0.667 4.406 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.358 -0.046 5.889 1.00 0.00 H new ATOM 0 HD1 TRP A 40 9.058 0.026 3.882 1.00 0.00 H new ATOM 0 HE1 TRP A 40 7.123 0.743 5.441 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.826 1.236 8.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.862 1.694 8.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.658 2.050 10.014 1.00 0.00 H new ATOM 0 HH2 TRP A 40 8.207 2.272 10.048 1.00 0.00 H new ATOM 597 N LYS A 41 10.416 2.218 3.046 1.00 0.00 N ATOM 598 CA LYS A 41 9.600 2.482 1.867 1.00 0.00 C ATOM 599 C LYS A 41 10.415 3.193 0.791 1.00 0.00 C ATOM 600 O LYS A 41 11.333 3.956 1.095 1.00 0.00 O ATOM 601 CB LYS A 41 8.383 3.329 2.243 1.00 0.00 C ATOM 602 CG LYS A 41 7.421 2.627 3.185 1.00 0.00 C ATOM 603 CD LYS A 41 6.693 1.487 2.492 1.00 0.00 C ATOM 604 CE LYS A 41 5.423 1.972 1.810 1.00 0.00 C ATOM 605 NZ LYS A 41 4.822 0.920 0.944 1.00 0.00 N ATOM 0 H LYS A 41 10.018 2.564 3.919 1.00 0.00 H new ATOM 0 HA LYS A 41 9.260 1.526 1.469 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.724 4.254 2.708 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.850 3.608 1.334 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.969 2.241 4.044 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.695 3.345 3.566 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.351 1.028 1.754 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.444 0.716 3.221 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.699 2.278 2.565 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.647 2.853 1.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.959 1.290 0.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.503 0.646 0.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.584 0.089 1.522 1.00 0.00 H new ATOM 619 N SER A 42 10.072 2.941 -0.468 1.00 0.00 N ATOM 620 CA SER A 42 10.773 3.555 -1.590 1.00 0.00 C ATOM 621 C SER A 42 10.267 4.975 -1.834 1.00 0.00 C ATOM 622 O SER A 42 9.388 5.464 -1.125 1.00 0.00 O ATOM 623 CB SER A 42 10.594 2.713 -2.854 1.00 0.00 C ATOM 624 OG SER A 42 11.622 1.746 -2.972 1.00 0.00 O ATOM 0 H SER A 42 9.313 2.316 -0.737 1.00 0.00 H new ATOM 0 HA SER A 42 11.833 3.603 -1.342 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.624 2.216 -2.829 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.598 3.361 -3.730 1.00 0.00 H new ATOM 0 HG SER A 42 11.484 1.220 -3.787 1.00 0.00 H new ATOM 630 N LEU A 43 10.829 5.629 -2.845 1.00 0.00 N ATOM 631 CA LEU A 43 10.436 6.992 -3.185 1.00 0.00 C ATOM 632 C LEU A 43 9.111 7.005 -3.940 1.00 0.00 C ATOM 633 O LEU A 43 8.147 7.643 -3.514 1.00 0.00 O ATOM 634 CB LEU A 43 11.523 7.661 -4.028 1.00 0.00 C ATOM 635 CG LEU A 43 11.450 9.186 -4.130 1.00 0.00 C ATOM 636 CD1 LEU A 43 10.245 9.608 -4.956 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.394 9.811 -2.744 1.00 0.00 C ATOM 0 H LEU A 43 11.557 5.238 -3.443 1.00 0.00 H new ATOM 0 HA LEU A 43 10.309 7.550 -2.257 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.494 7.391 -3.613 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.480 7.247 -5.035 1.00 0.00 H new ATOM 0 HG LEU A 43 12.351 9.541 -4.631 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.209 10.696 -5.018 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.327 9.190 -5.959 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.334 9.241 -4.484 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.342 10.896 -2.836 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.511 9.449 -2.217 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.288 9.536 -2.185 1.00 0.00 H new ATOM 649 N THR A 44 9.068 6.294 -5.062 1.00 0.00 N ATOM 650 CA THR A 44 7.861 6.222 -5.876 1.00 0.00 C ATOM 651 C THR A 44 6.770 5.421 -5.173 1.00 0.00 C ATOM 652 O THR A 44 5.623 5.860 -5.087 1.00 0.00 O ATOM 653 CB THR A 44 8.146 5.583 -7.249 1.00 0.00 C ATOM 654 OG1 THR A 44 9.328 6.155 -7.819 1.00 0.00 O ATOM 655 CG2 THR A 44 6.972 5.785 -8.194 1.00 0.00 C ATOM 0 H THR A 44 9.856 5.759 -5.428 1.00 0.00 H new ATOM 0 HA THR A 44 7.519 7.246 -6.024 1.00 0.00 H new ATOM 0 HB THR A 44 8.294 4.513 -7.104 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.503 5.743 -8.691 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.196 5.325 -9.157 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.080 5.323 -7.770 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.796 6.852 -8.333 1.00 0.00 H new ATOM 663 N SER A 45 7.136 4.248 -4.668 1.00 0.00 N ATOM 664 CA SER A 45 6.187 3.385 -3.975 1.00 0.00 C ATOM 665 C SER A 45 5.217 4.210 -3.133 1.00 0.00 C ATOM 666 O SER A 45 4.000 4.083 -3.266 1.00 0.00 O ATOM 667 CB SER A 45 6.929 2.386 -3.085 1.00 0.00 C ATOM 668 OG SER A 45 6.111 1.270 -2.779 1.00 0.00 O ATOM 0 H SER A 45 8.083 3.873 -4.726 1.00 0.00 H new ATOM 0 HA SER A 45 5.616 2.838 -4.725 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.835 2.049 -3.588 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.240 2.877 -2.163 1.00 0.00 H new ATOM 0 HG SER A 45 6.609 0.646 -2.211 1.00 0.00 H new ATOM 674 N ILE A 46 5.767 5.055 -2.267 1.00 0.00 N ATOM 675 CA ILE A 46 4.952 5.900 -1.404 1.00 0.00 C ATOM 676 C ILE A 46 3.981 6.745 -2.222 1.00 0.00 C ATOM 677 O ILE A 46 2.850 6.990 -1.801 1.00 0.00 O ATOM 678 CB ILE A 46 5.826 6.833 -0.543 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.739 6.011 0.369 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.951 7.769 0.278 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.977 6.759 0.815 1.00 0.00 C ATOM 0 H ILE A 46 6.773 5.172 -2.145 1.00 0.00 H new ATOM 0 HA ILE A 46 4.389 5.234 -0.749 1.00 0.00 H new ATOM 0 HB ILE A 46 6.450 7.436 -1.203 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.176 5.699 1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 46 7.041 5.104 -0.154 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.582 8.422 0.881 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.338 8.373 -0.390 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.305 7.183 0.932 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.578 6.117 1.458 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.562 7.048 -0.058 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.683 7.652 1.366 1.00 0.00 H new ATOM 693 N ILE A 47 4.429 7.186 -3.392 1.00 0.00 N ATOM 694 CA ILE A 47 3.598 8.001 -4.271 1.00 0.00 C ATOM 695 C ILE A 47 2.368 7.228 -4.736 1.00 0.00 C ATOM 696 O ILE A 47 1.239 7.700 -4.603 1.00 0.00 O ATOM 697 CB ILE A 47 4.385 8.483 -5.503 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.605 9.299 -5.069 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.488 9.305 -6.417 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.576 9.578 -6.195 1.00 0.00 C ATOM 0 H ILE A 47 5.363 6.993 -3.754 1.00 0.00 H new ATOM 0 HA ILE A 47 3.281 8.868 -3.692 1.00 0.00 H new ATOM 0 HB ILE A 47 4.733 7.611 -6.057 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.268 10.246 -4.648 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.126 8.764 -4.275 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.059 9.638 -7.283 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.649 8.694 -6.749 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.113 10.172 -5.874 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.416 10.160 -5.815 1.00 0.00 H new ATOM 0 HD12 ILE A 47 6.942 8.635 -6.602 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.071 10.140 -6.980 1.00 0.00 H new ATOM 712 N GLU A 48 2.597 6.037 -5.282 1.00 0.00 N ATOM 713 CA GLU A 48 1.506 5.199 -5.767 1.00 0.00 C ATOM 714 C GLU A 48 0.272 5.347 -4.883 1.00 0.00 C ATOM 715 O GLU A 48 -0.833 5.584 -5.376 1.00 0.00 O ATOM 716 CB GLU A 48 1.942 3.733 -5.811 1.00 0.00 C ATOM 717 CG GLU A 48 2.631 3.341 -7.106 1.00 0.00 C ATOM 718 CD GLU A 48 2.919 1.855 -7.188 1.00 0.00 C ATOM 719 OE1 GLU A 48 1.954 1.062 -7.194 1.00 0.00 O ATOM 720 OE2 GLU A 48 4.111 1.484 -7.246 1.00 0.00 O ATOM 0 H GLU A 48 3.526 5.632 -5.399 1.00 0.00 H new ATOM 0 HA GLU A 48 1.251 5.526 -6.775 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.617 3.538 -4.977 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.067 3.098 -5.668 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.005 3.633 -7.949 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.566 3.894 -7.197 1.00 0.00 H new ATOM 727 N TYR A 49 0.466 5.208 -3.576 1.00 0.00 N ATOM 728 CA TYR A 49 -0.632 5.324 -2.623 1.00 0.00 C ATOM 729 C TYR A 49 -1.461 6.575 -2.897 1.00 0.00 C ATOM 730 O TYR A 49 -2.690 6.525 -2.927 1.00 0.00 O ATOM 731 CB TYR A 49 -0.092 5.359 -1.194 1.00 0.00 C ATOM 732 CG TYR A 49 -1.154 5.144 -0.139 1.00 0.00 C ATOM 733 CD1 TYR A 49 -2.131 6.104 0.096 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.181 3.982 0.621 1.00 0.00 C ATOM 735 CE1 TYR A 49 -3.104 5.911 1.058 1.00 0.00 C ATOM 736 CE2 TYR A 49 -2.150 3.780 1.585 1.00 0.00 C ATOM 737 CZ TYR A 49 -3.110 4.748 1.800 1.00 0.00 C ATOM 738 OH TYR A 49 -4.076 4.552 2.759 1.00 0.00 O ATOM 0 H TYR A 49 1.373 5.015 -3.152 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.275 4.452 -2.740 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.676 4.593 -1.086 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.391 6.321 -1.021 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -2.130 7.016 -0.483 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.431 3.223 0.456 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -3.856 6.667 1.228 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.156 2.870 2.167 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.487 3.671 2.634 1.00 0.00 H new ATOM 748 N TYR A 50 -0.778 7.697 -3.097 1.00 0.00 N ATOM 749 CA TYR A 50 -1.450 8.963 -3.366 1.00 0.00 C ATOM 750 C TYR A 50 -2.603 8.770 -4.345 1.00 0.00 C ATOM 751 O TYR A 50 -3.754 9.084 -4.036 1.00 0.00 O ATOM 752 CB TYR A 50 -0.456 9.982 -3.926 1.00 0.00 C ATOM 753 CG TYR A 50 -1.101 11.276 -4.371 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.717 12.119 -3.455 1.00 0.00 C ATOM 755 CD2 TYR A 50 -1.095 11.653 -5.708 1.00 0.00 C ATOM 756 CE1 TYR A 50 -2.309 13.301 -3.857 1.00 0.00 C ATOM 757 CE2 TYR A 50 -1.683 12.834 -6.120 1.00 0.00 C ATOM 758 CZ TYR A 50 -2.289 13.654 -5.190 1.00 0.00 C ATOM 759 OH TYR A 50 -2.876 14.831 -5.595 1.00 0.00 O ATOM 0 H TYR A 50 0.240 7.756 -3.078 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.855 9.338 -2.426 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.293 10.202 -3.165 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.069 9.538 -4.772 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.734 11.846 -2.410 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -0.623 11.012 -6.438 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.785 13.945 -3.132 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.668 13.113 -7.163 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.773 14.931 -6.564 1.00 0.00 H new