USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 325 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 31 MET CE :methyl -107:sc= -0.385 (180deg=0) USER MOD Set 1.2: A 53 MET CE :methyl 146:sc= -0.236 (180deg=0) USER MOD Set 2.1: A 21 MET CE :methyl -112:sc= -0.816 (180deg=-0.418) USER MOD Set 2.2: A 47 MET CE :methyl -178:sc= -6.15! (180deg=-5.53!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.503 K(o=-0.5,f=-3.1!) USER MOD Single : A 29 THR OG1 : rot -28:sc= 0.413 USER MOD Single : A 43 LYS NZ :NH3+ 150:sc= -0.427 (180deg=-1.74!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.609 F(o=-3.1!,f=-0.61) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 ASN : amide:sc= -1.68 K(o=-1.7,f=-6.9!) USER MOD Single : A 51 GLN : amide:sc= -0.282 K(o=-0.28,f=-0.99) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.821 3.902 3.365 1.00 0.00 N ATOM 211 CA ALA A 18 15.653 4.608 3.879 1.00 0.00 C ATOM 212 C ALA A 18 14.971 5.414 2.778 1.00 0.00 C ATOM 213 O ALA A 18 13.767 5.283 2.556 1.00 0.00 O ATOM 214 CB ALA A 18 16.051 5.518 5.032 1.00 0.00 C ATOM 0 HA ALA A 18 14.943 3.867 4.244 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.169 6.039 5.406 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.487 4.921 5.833 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.783 6.247 4.684 1.00 0.00 H new ATOM 220 N TRP A 19 15.747 6.246 2.094 1.00 0.00 N ATOM 221 CA TRP A 19 15.216 7.074 1.016 1.00 0.00 C ATOM 222 C TRP A 19 14.568 6.213 -0.063 1.00 0.00 C ATOM 223 O TRP A 19 13.555 6.596 -0.649 1.00 0.00 O ATOM 224 CB TRP A 19 16.329 7.927 0.405 1.00 0.00 C ATOM 225 CG TRP A 19 17.167 7.185 -0.592 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.447 6.742 -0.418 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.784 6.802 -1.917 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.883 6.106 -1.556 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.881 6.129 -2.490 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.620 6.960 -2.675 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.847 5.617 -3.784 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.588 6.452 -3.959 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.695 5.786 -4.503 1.00 0.00 C ATOM 0 H TRP A 19 16.745 6.366 2.266 1.00 0.00 H new ATOM 0 HA TRP A 19 14.454 7.730 1.437 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.886 8.797 -0.080 1.00 0.00 H new ATOM 0 HB3 TRP A 19 16.971 8.299 1.203 1.00 0.00 H new ATOM 0 HD1 TRP A 19 19.031 6.872 0.481 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.803 5.685 -1.684 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.761 7.470 -2.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.699 5.105 -4.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.695 6.570 -4.554 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.638 5.399 -5.509 1.00 0.00 H new ATOM 244 N ILE A 20 15.158 5.051 -0.319 1.00 0.00 N ATOM 245 CA ILE A 20 14.636 4.136 -1.327 1.00 0.00 C ATOM 246 C ILE A 20 13.218 3.691 -0.984 1.00 0.00 C ATOM 247 O ILE A 20 12.327 3.717 -1.832 1.00 0.00 O ATOM 248 CB ILE A 20 15.531 2.891 -1.475 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.886 3.278 -2.070 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.845 1.846 -2.342 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.853 2.120 -2.176 1.00 0.00 C ATOM 0 H ILE A 20 15.997 4.720 0.157 1.00 0.00 H new ATOM 0 HA ILE A 20 14.625 4.680 -2.271 1.00 0.00 H new ATOM 0 HB ILE A 20 15.698 2.462 -0.487 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.730 3.702 -3.062 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.334 4.059 -1.456 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.490 0.972 -2.437 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.902 1.553 -1.881 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.651 2.263 -3.330 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.792 2.468 -2.606 1.00 0.00 H new ATOM 0 HD12 ILE A 20 18.039 1.709 -1.184 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.426 1.347 -2.815 1.00 0.00 H new ATOM 263 N MET A 21 13.017 3.286 0.265 1.00 0.00 N ATOM 264 CA MET A 21 11.706 2.838 0.721 1.00 0.00 C ATOM 265 C MET A 21 10.597 3.674 0.091 1.00 0.00 C ATOM 266 O MET A 21 9.593 3.137 -0.379 1.00 0.00 O ATOM 267 CB MET A 21 11.618 2.920 2.246 1.00 0.00 C ATOM 268 CG MET A 21 10.194 2.867 2.776 1.00 0.00 C ATOM 269 SD MET A 21 9.192 1.615 1.952 1.00 0.00 S ATOM 270 CE MET A 21 9.807 0.123 2.729 1.00 0.00 C ATOM 0 H MET A 21 13.744 3.259 0.980 1.00 0.00 H new ATOM 0 HA MET A 21 11.576 1.801 0.412 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.189 2.099 2.679 1.00 0.00 H new ATOM 0 HB3 MET A 21 12.087 3.846 2.580 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.216 2.662 3.846 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.726 3.843 2.648 1.00 0.00 H new ATOM 0 HE1 MET A 21 10.350 -0.472 1.995 1.00 0.00 H new ATOM 0 HE2 MET A 21 10.476 0.388 3.548 1.00 0.00 H new ATOM 0 HE3 MET A 21 8.970 -0.456 3.118 1.00 0.00 H new ATOM 280 N SER A 22 10.784 4.990 0.083 1.00 0.00 N ATOM 281 CA SER A 22 9.797 5.899 -0.486 1.00 0.00 C ATOM 282 C SER A 22 9.427 5.480 -1.906 1.00 0.00 C ATOM 283 O SER A 22 8.249 5.410 -2.257 1.00 0.00 O ATOM 284 CB SER A 22 10.334 7.332 -0.489 1.00 0.00 C ATOM 285 OG SER A 22 10.305 7.890 0.813 1.00 0.00 O ATOM 0 H SER A 22 11.610 5.450 0.464 1.00 0.00 H new ATOM 0 HA SER A 22 8.901 5.855 0.133 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.356 7.340 -0.869 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.738 7.946 -1.164 1.00 0.00 H new ATOM 0 HG SER A 22 10.655 8.805 0.785 1.00 0.00 H new ATOM 291 N ARG A 23 10.442 5.203 -2.718 1.00 0.00 N ATOM 292 CA ARG A 23 10.225 4.792 -4.099 1.00 0.00 C ATOM 293 C ARG A 23 9.063 3.807 -4.197 1.00 0.00 C ATOM 294 O ARG A 23 8.081 4.057 -4.897 1.00 0.00 O ATOM 295 CB ARG A 23 11.494 4.158 -4.671 1.00 0.00 C ATOM 296 CG ARG A 23 12.603 5.160 -4.950 1.00 0.00 C ATOM 297 CD ARG A 23 13.500 4.696 -6.087 1.00 0.00 C ATOM 298 NE ARG A 23 12.883 4.910 -7.393 1.00 0.00 N ATOM 299 CZ ARG A 23 12.686 6.111 -7.926 1.00 0.00 C ATOM 300 NH1 ARG A 23 13.056 7.200 -7.267 1.00 0.00 N ATOM 301 NH2 ARG A 23 12.118 6.223 -9.120 1.00 0.00 N ATOM 0 H ARG A 23 11.423 5.256 -2.443 1.00 0.00 H new ATOM 0 HA ARG A 23 9.977 5.680 -4.681 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.862 3.407 -3.972 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.245 3.638 -5.596 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.167 6.127 -5.201 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.200 5.304 -4.049 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.448 5.231 -6.042 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.726 3.637 -5.962 1.00 0.00 H new ATOM 0 HE ARG A 23 12.587 4.092 -7.926 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.493 7.117 -6.349 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.904 8.121 -7.678 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.832 5.387 -9.629 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.967 7.145 -9.528 1.00 0.00 H new ATOM 315 N LEU A 24 9.183 2.687 -3.493 1.00 0.00 N ATOM 316 CA LEU A 24 8.144 1.664 -3.500 1.00 0.00 C ATOM 317 C LEU A 24 6.805 2.244 -3.057 1.00 0.00 C ATOM 318 O LEU A 24 5.749 1.832 -3.538 1.00 0.00 O ATOM 319 CB LEU A 24 8.537 0.503 -2.585 1.00 0.00 C ATOM 320 CG LEU A 24 9.899 -0.137 -2.861 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.217 -1.187 -1.808 1.00 0.00 C ATOM 322 CD2 LEU A 24 9.928 -0.749 -4.253 1.00 0.00 C ATOM 0 H LEU A 24 9.990 2.464 -2.910 1.00 0.00 H new ATOM 0 HA LEU A 24 8.040 1.295 -4.520 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.527 0.859 -1.555 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.772 -0.270 -2.663 1.00 0.00 H new ATOM 0 HG LEU A 24 10.662 0.640 -2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.189 -1.632 -2.020 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.238 -0.720 -0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.452 -1.963 -1.825 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.904 -1.200 -4.432 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.155 -1.514 -4.330 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.745 0.028 -4.996 1.00 0.00 H new ATOM 334 N ILE A 25 6.856 3.204 -2.139 1.00 0.00 N ATOM 335 CA ILE A 25 5.648 3.843 -1.634 1.00 0.00 C ATOM 336 C ILE A 25 4.967 4.668 -2.721 1.00 0.00 C ATOM 337 O ILE A 25 3.768 4.529 -2.962 1.00 0.00 O ATOM 338 CB ILE A 25 5.953 4.753 -0.429 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.737 3.981 0.634 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.664 5.309 0.155 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.863 3.137 1.535 1.00 0.00 C ATOM 0 H ILE A 25 7.722 3.556 -1.730 1.00 0.00 H new ATOM 0 HA ILE A 25 4.979 3.044 -1.315 1.00 0.00 H new ATOM 0 HB ILE A 25 6.564 5.589 -0.769 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.465 3.337 0.141 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.299 4.688 1.245 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.897 5.950 1.005 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.141 5.890 -0.605 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.029 4.486 0.484 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.486 2.618 2.264 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.152 3.778 2.056 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.321 2.406 0.935 1.00 0.00 H new ATOM 353 N LYS A 26 5.741 5.528 -3.375 1.00 0.00 N ATOM 354 CA LYS A 26 5.215 6.375 -4.439 1.00 0.00 C ATOM 355 C LYS A 26 4.287 5.584 -5.355 1.00 0.00 C ATOM 356 O LYS A 26 3.116 5.929 -5.514 1.00 0.00 O ATOM 357 CB LYS A 26 6.362 6.976 -5.254 1.00 0.00 C ATOM 358 CG LYS A 26 5.898 7.778 -6.458 1.00 0.00 C ATOM 359 CD LYS A 26 7.056 8.497 -7.129 1.00 0.00 C ATOM 360 CE LYS A 26 7.826 7.568 -8.056 1.00 0.00 C ATOM 361 NZ LYS A 26 9.039 8.226 -8.617 1.00 0.00 N ATOM 0 H LYS A 26 6.735 5.657 -3.187 1.00 0.00 H new ATOM 0 HA LYS A 26 4.643 7.181 -3.979 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.958 7.620 -4.607 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.016 6.172 -5.593 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.417 7.113 -7.175 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.149 8.506 -6.145 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.678 9.348 -7.696 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.729 8.894 -6.369 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.119 6.671 -7.510 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.177 7.248 -8.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.536 7.561 -9.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.758 9.068 -9.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.671 8.509 -7.841 1.00 0.00 H new ATOM 375 N GLN A 27 4.817 4.522 -5.954 1.00 0.00 N ATOM 376 CA GLN A 27 4.035 3.682 -6.853 1.00 0.00 C ATOM 377 C GLN A 27 2.642 3.427 -6.286 1.00 0.00 C ATOM 378 O GLN A 27 1.648 3.461 -7.012 1.00 0.00 O ATOM 379 CB GLN A 27 4.751 2.353 -7.097 1.00 0.00 C ATOM 380 CG GLN A 27 5.700 2.382 -8.284 1.00 0.00 C ATOM 381 CD GLN A 27 4.978 2.563 -9.604 1.00 0.00 C ATOM 382 OE1 GLN A 27 3.763 2.756 -9.639 1.00 0.00 O ATOM 383 NE2 GLN A 27 5.725 2.502 -10.701 1.00 0.00 N ATOM 0 H GLN A 27 5.785 4.223 -5.833 1.00 0.00 H new ATOM 0 HA GLN A 27 3.930 4.209 -7.802 1.00 0.00 H new ATOM 0 HB2 GLN A 27 5.310 2.082 -6.202 1.00 0.00 H new ATOM 0 HB3 GLN A 27 4.007 1.573 -7.257 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.416 3.193 -8.152 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.271 1.454 -8.311 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.729 2.340 -10.626 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.294 2.617 -11.618 1.00 0.00 H new ATOM 392 N LEU A 28 2.578 3.170 -4.984 1.00 0.00 N ATOM 393 CA LEU A 28 1.306 2.908 -4.318 1.00 0.00 C ATOM 394 C LEU A 28 0.518 4.198 -4.123 1.00 0.00 C ATOM 395 O LEU A 28 -0.618 4.322 -4.584 1.00 0.00 O ATOM 396 CB LEU A 28 1.546 2.233 -2.967 1.00 0.00 C ATOM 397 CG LEU A 28 1.599 0.705 -2.979 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.644 0.216 -3.970 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.892 0.170 -1.585 1.00 0.00 C ATOM 0 H LEU A 28 3.391 3.137 -4.369 1.00 0.00 H new ATOM 0 HA LEU A 28 0.722 2.241 -4.952 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.486 2.606 -2.559 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.756 2.544 -2.283 1.00 0.00 H new ATOM 0 HG LEU A 28 0.625 0.329 -3.293 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.668 -0.874 -3.965 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.391 0.569 -4.970 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.623 0.602 -3.686 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.926 -0.919 -1.613 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.853 0.554 -1.242 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.107 0.491 -0.900 1.00 0.00 H new ATOM 411 N THR A 29 1.128 5.161 -3.438 1.00 0.00 N ATOM 412 CA THR A 29 0.484 6.443 -3.182 1.00 0.00 C ATOM 413 C THR A 29 -0.278 6.930 -4.409 1.00 0.00 C ATOM 414 O THR A 29 -1.353 7.519 -4.291 1.00 0.00 O ATOM 415 CB THR A 29 1.510 7.515 -2.770 1.00 0.00 C ATOM 416 OG1 THR A 29 2.430 7.750 -3.842 1.00 0.00 O ATOM 417 CG2 THR A 29 2.273 7.084 -1.526 1.00 0.00 C ATOM 0 H THR A 29 2.068 5.077 -3.051 1.00 0.00 H new ATOM 0 HA THR A 29 -0.216 6.287 -2.361 1.00 0.00 H new ATOM 0 HB THR A 29 0.971 8.435 -2.546 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.515 6.938 -4.384 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.992 7.857 -1.254 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.573 6.934 -0.704 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.801 6.152 -1.728 1.00 0.00 H new ATOM 425 N ASP A 30 0.285 6.680 -5.587 1.00 0.00 N ATOM 426 CA ASP A 30 -0.343 7.092 -6.837 1.00 0.00 C ATOM 427 C ASP A 30 -1.630 6.311 -7.082 1.00 0.00 C ATOM 428 O ASP A 30 -2.638 6.874 -7.508 1.00 0.00 O ATOM 429 CB ASP A 30 0.621 6.891 -8.007 1.00 0.00 C ATOM 430 CG ASP A 30 0.122 7.534 -9.286 1.00 0.00 C ATOM 431 OD1 ASP A 30 -0.254 8.725 -9.243 1.00 0.00 O ATOM 432 OD2 ASP A 30 0.108 6.848 -10.329 1.00 0.00 O ATOM 0 H ASP A 30 1.175 6.194 -5.702 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.591 8.150 -6.759 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.593 7.310 -7.749 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.768 5.824 -8.174 1.00 0.00 H new ATOM 437 N MET A 31 -1.588 5.010 -6.811 1.00 0.00 N ATOM 438 CA MET A 31 -2.751 4.152 -7.002 1.00 0.00 C ATOM 439 C MET A 31 -3.948 4.674 -6.213 1.00 0.00 C ATOM 440 O MET A 31 -4.993 4.982 -6.784 1.00 0.00 O ATOM 441 CB MET A 31 -2.430 2.719 -6.574 1.00 0.00 C ATOM 442 CG MET A 31 -1.267 2.104 -7.335 1.00 0.00 C ATOM 443 SD MET A 31 -1.758 1.442 -8.939 1.00 0.00 S ATOM 444 CE MET A 31 -0.781 -0.058 -9.000 1.00 0.00 C ATOM 0 H MET A 31 -0.761 4.528 -6.459 1.00 0.00 H new ATOM 0 HA MET A 31 -3.006 4.159 -8.062 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.202 2.709 -5.508 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.315 2.099 -6.716 1.00 0.00 H new ATOM 0 HG2 MET A 31 -0.493 2.858 -7.479 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.827 1.306 -6.736 1.00 0.00 H new ATOM 0 HE1 MET A 31 0.035 0.068 -9.711 1.00 0.00 H new ATOM 0 HE2 MET A 31 -0.372 -0.266 -8.011 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.411 -0.890 -9.315 1.00 0.00 H new ATOM 454 N GLY A 32 -3.787 4.772 -4.897 1.00 0.00 N ATOM 455 CA GLY A 32 -4.862 5.257 -4.052 1.00 0.00 C ATOM 456 C GLY A 32 -4.765 4.735 -2.632 1.00 0.00 C ATOM 457 O GLY A 32 -5.781 4.494 -1.980 1.00 0.00 O ATOM 0 H GLY A 32 -2.931 4.524 -4.401 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.845 6.347 -4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.819 4.959 -4.480 1.00 0.00 H new ATOM 461 N PHE A 33 -3.538 4.557 -2.152 1.00 0.00 N ATOM 462 CA PHE A 33 -3.311 4.058 -0.801 1.00 0.00 C ATOM 463 C PHE A 33 -2.351 4.966 -0.039 1.00 0.00 C ATOM 464 O PHE A 33 -1.407 5.523 -0.600 1.00 0.00 O ATOM 465 CB PHE A 33 -2.755 2.633 -0.848 1.00 0.00 C ATOM 466 CG PHE A 33 -3.458 1.747 -1.836 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.824 1.533 -1.745 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.753 1.128 -2.856 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.473 0.718 -2.652 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.398 0.312 -3.766 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.760 0.107 -3.665 1.00 0.00 C ATOM 0 H PHE A 33 -2.686 4.751 -2.679 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.267 4.051 -0.278 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.695 2.673 -1.098 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -2.831 2.189 0.145 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.388 2.009 -0.956 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.688 1.285 -2.941 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.538 0.559 -2.569 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.837 -0.165 -4.556 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.266 -0.529 -4.376 1.00 0.00 H new ATOM 481 N PRO A 34 -2.597 5.121 1.271 1.00 0.00 N ATOM 482 CA PRO A 34 -1.766 5.961 2.138 1.00 0.00 C ATOM 483 C PRO A 34 -0.381 5.365 2.368 1.00 0.00 C ATOM 484 O PRO A 34 -0.191 4.153 2.260 1.00 0.00 O ATOM 485 CB PRO A 34 -2.554 6.005 3.450 1.00 0.00 C ATOM 486 CG PRO A 34 -3.367 4.757 3.445 1.00 0.00 C ATOM 487 CD PRO A 34 -3.705 4.488 2.005 1.00 0.00 C ATOM 0 HA PRO A 34 -1.584 6.943 1.701 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.887 6.040 4.311 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.188 6.890 3.502 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.809 3.926 3.876 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.271 4.878 4.042 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.765 3.419 1.799 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.667 4.920 1.731 1.00 0.00 H new ATOM 495 N ARG A 35 0.582 6.223 2.688 1.00 0.00 N ATOM 496 CA ARG A 35 1.949 5.781 2.933 1.00 0.00 C ATOM 497 C ARG A 35 2.035 4.970 4.223 1.00 0.00 C ATOM 498 O ARG A 35 2.927 4.138 4.385 1.00 0.00 O ATOM 499 CB ARG A 35 2.891 6.984 3.010 1.00 0.00 C ATOM 500 CG ARG A 35 2.525 7.974 4.103 1.00 0.00 C ATOM 501 CD ARG A 35 3.163 9.333 3.860 1.00 0.00 C ATOM 502 NE ARG A 35 3.392 10.061 5.105 1.00 0.00 N ATOM 503 CZ ARG A 35 4.293 11.029 5.236 1.00 0.00 C ATOM 504 NH1 ARG A 35 5.044 11.383 4.203 1.00 0.00 N ATOM 505 NH2 ARG A 35 4.442 11.644 6.402 1.00 0.00 N ATOM 0 H ARG A 35 0.440 7.229 2.784 1.00 0.00 H new ATOM 0 HA ARG A 35 2.253 5.144 2.102 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.908 6.629 3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.889 7.499 2.049 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.441 8.083 4.149 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.848 7.587 5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.111 9.200 3.338 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.520 9.924 3.208 1.00 0.00 H new ATOM 0 HE ARG A 35 2.829 9.813 5.919 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.931 10.912 3.305 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.735 12.126 4.306 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.865 11.374 7.198 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.134 12.387 6.502 1.00 0.00 H new ATOM 519 N GLU A 36 1.102 5.219 5.136 1.00 0.00 N ATOM 520 CA GLU A 36 1.075 4.513 6.411 1.00 0.00 C ATOM 521 C GLU A 36 1.280 3.015 6.208 1.00 0.00 C ATOM 522 O GLU A 36 2.274 2.434 6.646 1.00 0.00 O ATOM 523 CB GLU A 36 -0.253 4.764 7.130 1.00 0.00 C ATOM 524 CG GLU A 36 -0.191 5.889 8.148 1.00 0.00 C ATOM 525 CD GLU A 36 0.491 5.473 9.437 1.00 0.00 C ATOM 526 OE1 GLU A 36 1.497 4.736 9.364 1.00 0.00 O ATOM 527 OE2 GLU A 36 0.019 5.883 10.518 1.00 0.00 O ATOM 0 H GLU A 36 0.355 5.904 5.017 1.00 0.00 H new ATOM 0 HA GLU A 36 1.891 4.894 7.025 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.019 4.997 6.390 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.563 3.848 7.632 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.342 6.736 7.716 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.202 6.229 8.370 1.00 0.00 H new ATOM 534 N PRO A 37 0.318 2.373 5.529 1.00 0.00 N ATOM 535 CA PRO A 37 0.371 0.934 5.252 1.00 0.00 C ATOM 536 C PRO A 37 1.457 0.577 4.243 1.00 0.00 C ATOM 537 O PRO A 37 2.274 -0.311 4.485 1.00 0.00 O ATOM 538 CB PRO A 37 -1.015 0.634 4.674 1.00 0.00 C ATOM 539 CG PRO A 37 -1.474 1.929 4.099 1.00 0.00 C ATOM 540 CD PRO A 37 -0.894 3.001 4.978 1.00 0.00 C ATOM 0 HA PRO A 37 0.611 0.356 6.144 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.966 -0.143 3.911 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.698 0.280 5.446 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.133 2.042 3.070 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.562 1.985 4.082 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.657 3.901 4.411 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.588 3.294 5.766 1.00 0.00 H new ATOM 548 N ALA A 38 1.461 1.275 3.112 1.00 0.00 N ATOM 549 CA ALA A 38 2.449 1.033 2.069 1.00 0.00 C ATOM 550 C ALA A 38 3.833 0.801 2.666 1.00 0.00 C ATOM 551 O ALA A 38 4.658 0.096 2.086 1.00 0.00 O ATOM 552 CB ALA A 38 2.482 2.199 1.092 1.00 0.00 C ATOM 0 H ALA A 38 0.791 2.013 2.895 1.00 0.00 H new ATOM 0 HA ALA A 38 2.159 0.131 1.531 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.225 2.004 0.318 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.501 2.316 0.632 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.744 3.113 1.625 1.00 0.00 H new ATOM 558 N GLU A 39 4.080 1.400 3.827 1.00 0.00 N ATOM 559 CA GLU A 39 5.365 1.259 4.501 1.00 0.00 C ATOM 560 C GLU A 39 5.421 -0.040 5.299 1.00 0.00 C ATOM 561 O GLU A 39 6.248 -0.910 5.030 1.00 0.00 O ATOM 562 CB GLU A 39 5.614 2.451 5.427 1.00 0.00 C ATOM 563 CG GLU A 39 6.838 2.289 6.312 1.00 0.00 C ATOM 564 CD GLU A 39 7.086 3.499 7.192 1.00 0.00 C ATOM 565 OE1 GLU A 39 6.957 4.635 6.688 1.00 0.00 O ATOM 566 OE2 GLU A 39 7.410 3.311 8.383 1.00 0.00 O ATOM 0 H GLU A 39 3.407 1.987 4.320 1.00 0.00 H new ATOM 0 HA GLU A 39 6.145 1.231 3.740 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.729 3.351 4.823 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.737 2.600 6.057 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.713 1.407 6.940 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.713 2.114 5.687 1.00 0.00 H new ATOM 573 N GLU A 40 4.535 -0.162 6.283 1.00 0.00 N ATOM 574 CA GLU A 40 4.485 -1.354 7.121 1.00 0.00 C ATOM 575 C GLU A 40 4.448 -2.618 6.268 1.00 0.00 C ATOM 576 O GLU A 40 5.269 -3.518 6.437 1.00 0.00 O ATOM 577 CB GLU A 40 3.262 -1.308 8.039 1.00 0.00 C ATOM 578 CG GLU A 40 3.219 -0.082 8.936 1.00 0.00 C ATOM 579 CD GLU A 40 4.400 -0.012 9.884 1.00 0.00 C ATOM 580 OE1 GLU A 40 4.919 -1.082 10.265 1.00 0.00 O ATOM 581 OE2 GLU A 40 4.805 1.113 10.246 1.00 0.00 O ATOM 0 H GLU A 40 3.843 0.549 6.519 1.00 0.00 H new ATOM 0 HA GLU A 40 5.388 -1.376 7.732 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.359 -1.333 7.429 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.251 -2.203 8.661 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.200 0.816 8.318 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.294 -0.091 9.513 1.00 0.00 H new ATOM 588 N ALA A 41 3.487 -2.678 5.352 1.00 0.00 N ATOM 589 CA ALA A 41 3.342 -3.830 4.471 1.00 0.00 C ATOM 590 C ALA A 41 4.674 -4.201 3.828 1.00 0.00 C ATOM 591 O ALA A 41 5.208 -5.287 4.062 1.00 0.00 O ATOM 592 CB ALA A 41 2.298 -3.549 3.401 1.00 0.00 C ATOM 0 H ALA A 41 2.797 -1.942 5.201 1.00 0.00 H new ATOM 0 HA ALA A 41 3.011 -4.676 5.073 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.201 -4.418 2.751 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.339 -3.341 3.875 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.606 -2.686 2.810 1.00 0.00 H new ATOM 598 N LEU A 42 5.207 -3.294 3.017 1.00 0.00 N ATOM 599 CA LEU A 42 6.478 -3.526 2.340 1.00 0.00 C ATOM 600 C LEU A 42 7.490 -4.166 3.285 1.00 0.00 C ATOM 601 O LEU A 42 8.155 -5.141 2.933 1.00 0.00 O ATOM 602 CB LEU A 42 7.035 -2.211 1.793 1.00 0.00 C ATOM 603 CG LEU A 42 6.335 -1.649 0.554 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.871 -0.266 0.220 1.00 0.00 C ATOM 605 CD2 LEU A 42 6.509 -2.591 -0.629 1.00 0.00 C ATOM 0 H LEU A 42 4.779 -2.391 2.812 1.00 0.00 H new ATOM 0 HA LEU A 42 6.299 -4.211 1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.987 -1.462 2.584 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.089 -2.357 1.556 1.00 0.00 H new ATOM 0 HG LEU A 42 5.270 -1.561 0.769 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.362 0.118 -0.664 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.695 0.405 1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.941 -0.328 0.024 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.005 -2.176 -1.502 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.571 -2.711 -0.846 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.076 -3.562 -0.388 1.00 0.00 H new ATOM 617 N LYS A 43 7.601 -3.612 4.487 1.00 0.00 N ATOM 618 CA LYS A 43 8.529 -4.130 5.486 1.00 0.00 C ATOM 619 C LYS A 43 8.282 -5.613 5.742 1.00 0.00 C ATOM 620 O LYS A 43 9.217 -6.374 5.989 1.00 0.00 O ATOM 621 CB LYS A 43 8.393 -3.346 6.793 1.00 0.00 C ATOM 622 CG LYS A 43 8.819 -1.893 6.679 1.00 0.00 C ATOM 623 CD LYS A 43 10.321 -1.737 6.843 1.00 0.00 C ATOM 624 CE LYS A 43 10.714 -1.630 8.308 1.00 0.00 C ATOM 625 NZ LYS A 43 10.901 -2.969 8.932 1.00 0.00 N ATOM 0 H LYS A 43 7.060 -2.804 4.794 1.00 0.00 H new ATOM 0 HA LYS A 43 9.542 -4.010 5.101 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.355 -3.386 7.125 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.993 -3.832 7.562 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.515 -1.499 5.709 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.306 -1.302 7.438 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.828 -2.589 6.391 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.656 -0.847 6.310 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.637 -1.057 8.395 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.945 -1.081 8.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.611 -2.903 9.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.998 -3.295 9.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 11.224 -3.646 8.211 1.00 0.00 H new ATOM 639 N SER A 44 7.017 -6.016 5.680 1.00 0.00 N ATOM 640 CA SER A 44 6.647 -7.408 5.907 1.00 0.00 C ATOM 641 C SER A 44 6.558 -8.169 4.588 1.00 0.00 C ATOM 642 O SER A 44 6.558 -9.399 4.567 1.00 0.00 O ATOM 643 CB SER A 44 5.309 -7.488 6.646 1.00 0.00 C ATOM 644 OG SER A 44 5.365 -6.792 7.878 1.00 0.00 O ATOM 0 H SER A 44 6.231 -5.399 5.475 1.00 0.00 H new ATOM 0 HA SER A 44 7.422 -7.868 6.520 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.520 -7.067 6.023 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.051 -8.532 6.826 1.00 0.00 H new ATOM 0 HG SER A 44 4.498 -6.857 8.330 1.00 0.00 H new ATOM 650 N ASN A 45 6.484 -7.427 3.488 1.00 0.00 N ATOM 651 CA ASN A 45 6.394 -8.031 2.163 1.00 0.00 C ATOM 652 C ASN A 45 7.755 -8.033 1.473 1.00 0.00 C ATOM 653 O ASN A 45 7.840 -8.011 0.246 1.00 0.00 O ATOM 654 CB ASN A 45 5.375 -7.279 1.305 1.00 0.00 C ATOM 655 CG ASN A 45 3.946 -7.543 1.738 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.297 -6.525 2.290 1.00 0.00 O flip ATOM 657 ND2 ASN A 45 3.433 -8.651 1.579 1.00 0.00 N flip ATOM 0 H ASN A 45 6.485 -6.407 3.487 1.00 0.00 H new ATOM 0 HA ASN A 45 6.066 -9.063 2.283 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.577 -6.209 1.361 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.496 -7.572 0.262 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.970 -9.405 1.150 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.471 -8.815 1.876 1.00 0.00 H new ATOM 664 N ASN A 46 8.817 -8.059 2.272 1.00 0.00 N ATOM 665 CA ASN A 46 10.174 -8.063 1.738 1.00 0.00 C ATOM 666 C ASN A 46 10.312 -7.064 0.593 1.00 0.00 C ATOM 667 O ASN A 46 10.857 -7.386 -0.462 1.00 0.00 O ATOM 668 CB ASN A 46 10.550 -9.465 1.254 1.00 0.00 C ATOM 669 CG ASN A 46 10.034 -10.553 2.177 1.00 0.00 C ATOM 670 OD1 ASN A 46 10.465 -10.664 3.325 1.00 0.00 O ATOM 671 ND2 ASN A 46 9.107 -11.361 1.678 1.00 0.00 N ATOM 0 H ASN A 46 8.764 -8.078 3.290 1.00 0.00 H new ATOM 0 HA ASN A 46 10.853 -7.767 2.538 1.00 0.00 H new ATOM 0 HB2 ASN A 46 10.148 -9.621 0.253 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.635 -9.541 1.177 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.722 -12.111 2.252 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.779 -11.232 0.721 1.00 0.00 H new ATOM 678 N MET A 47 9.815 -5.851 0.811 1.00 0.00 N ATOM 679 CA MET A 47 9.884 -4.804 -0.202 1.00 0.00 C ATOM 680 C MET A 47 9.347 -5.304 -1.539 1.00 0.00 C ATOM 681 O MET A 47 10.025 -5.219 -2.562 1.00 0.00 O ATOM 682 CB MET A 47 11.326 -4.320 -0.368 1.00 0.00 C ATOM 683 CG MET A 47 11.814 -3.458 0.785 1.00 0.00 C ATOM 684 SD MET A 47 11.543 -4.229 2.392 1.00 0.00 S ATOM 685 CE MET A 47 10.734 -2.897 3.275 1.00 0.00 C ATOM 0 H MET A 47 9.360 -5.569 1.679 1.00 0.00 H new ATOM 0 HA MET A 47 9.264 -3.971 0.130 1.00 0.00 H new ATOM 0 HB2 MET A 47 11.982 -5.185 -0.467 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.406 -3.752 -1.295 1.00 0.00 H new ATOM 0 HG2 MET A 47 12.878 -3.256 0.658 1.00 0.00 H new ATOM 0 HG3 MET A 47 11.302 -2.496 0.757 1.00 0.00 H new ATOM 0 HE1 MET A 47 10.534 -3.209 4.300 1.00 0.00 H new ATOM 0 HE2 MET A 47 11.381 -2.020 3.282 1.00 0.00 H new ATOM 0 HE3 MET A 47 9.794 -2.651 2.781 1.00 0.00 H new ATOM 695 N ASN A 48 8.125 -5.828 -1.522 1.00 0.00 N ATOM 696 CA ASN A 48 7.498 -6.343 -2.734 1.00 0.00 C ATOM 697 C ASN A 48 6.218 -5.575 -3.052 1.00 0.00 C ATOM 698 O ASN A 48 5.304 -5.502 -2.230 1.00 0.00 O ATOM 699 CB ASN A 48 7.186 -7.833 -2.578 1.00 0.00 C ATOM 700 CG ASN A 48 8.436 -8.691 -2.618 1.00 0.00 C ATOM 701 OD1 ASN A 48 9.529 -8.232 -2.288 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.278 -9.946 -3.023 1.00 0.00 N ATOM 0 H ASN A 48 7.550 -5.907 -0.683 1.00 0.00 H new ATOM 0 HA ASN A 48 8.196 -6.209 -3.560 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.666 -7.996 -1.634 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.508 -8.145 -3.373 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.082 -10.572 -3.070 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.353 -10.284 -3.287 1.00 0.00 H new ATOM 709 N LEU A 49 6.160 -5.005 -4.250 1.00 0.00 N ATOM 710 CA LEU A 49 4.992 -4.243 -4.679 1.00 0.00 C ATOM 711 C LEU A 49 3.779 -5.152 -4.845 1.00 0.00 C ATOM 712 O LEU A 49 2.807 -5.050 -4.096 1.00 0.00 O ATOM 713 CB LEU A 49 5.285 -3.519 -5.994 1.00 0.00 C ATOM 714 CG LEU A 49 4.524 -2.213 -6.226 1.00 0.00 C ATOM 715 CD1 LEU A 49 4.944 -1.164 -5.209 1.00 0.00 C ATOM 716 CD2 LEU A 49 4.754 -1.707 -7.643 1.00 0.00 C ATOM 0 H LEU A 49 6.908 -5.056 -4.942 1.00 0.00 H new ATOM 0 HA LEU A 49 4.767 -3.506 -3.908 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.353 -3.306 -6.038 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.061 -4.198 -6.817 1.00 0.00 H new ATOM 0 HG LEU A 49 3.459 -2.407 -6.099 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.392 -0.241 -5.389 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.728 -1.525 -4.203 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.013 -0.972 -5.304 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.205 -0.777 -7.791 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.818 -1.529 -7.797 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.404 -2.452 -8.357 1.00 0.00 H new ATOM 728 N ASP A 50 3.844 -6.043 -5.828 1.00 0.00 N ATOM 729 CA ASP A 50 2.752 -6.974 -6.090 1.00 0.00 C ATOM 730 C ASP A 50 2.212 -7.558 -4.789 1.00 0.00 C ATOM 731 O ASP A 50 1.001 -7.607 -4.576 1.00 0.00 O ATOM 732 CB ASP A 50 3.224 -8.099 -7.012 1.00 0.00 C ATOM 733 CG ASP A 50 3.215 -7.693 -8.473 1.00 0.00 C ATOM 734 OD1 ASP A 50 2.300 -6.945 -8.875 1.00 0.00 O ATOM 735 OD2 ASP A 50 4.122 -8.125 -9.215 1.00 0.00 O ATOM 0 H ASP A 50 4.641 -6.141 -6.457 1.00 0.00 H new ATOM 0 HA ASP A 50 1.949 -6.425 -6.581 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.233 -8.399 -6.728 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.582 -8.970 -6.876 1.00 0.00 H new ATOM 740 N GLN A 51 3.119 -8.000 -3.924 1.00 0.00 N ATOM 741 CA GLN A 51 2.732 -8.583 -2.644 1.00 0.00 C ATOM 742 C GLN A 51 2.033 -7.551 -1.765 1.00 0.00 C ATOM 743 O GLN A 51 0.965 -7.813 -1.214 1.00 0.00 O ATOM 744 CB GLN A 51 3.960 -9.139 -1.921 1.00 0.00 C ATOM 745 CG GLN A 51 4.448 -10.465 -2.482 1.00 0.00 C ATOM 746 CD GLN A 51 3.489 -11.605 -2.202 1.00 0.00 C ATOM 747 OE1 GLN A 51 2.470 -11.755 -2.877 1.00 0.00 O ATOM 748 NE2 GLN A 51 3.811 -12.417 -1.202 1.00 0.00 N ATOM 0 H GLN A 51 4.126 -7.966 -4.085 1.00 0.00 H new ATOM 0 HA GLN A 51 2.035 -9.398 -2.840 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.768 -8.409 -1.981 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.723 -9.266 -0.865 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.589 -10.370 -3.559 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.422 -10.701 -2.053 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.665 -12.255 -0.669 1.00 0.00 H new ATOM 0 HE22 GLN A 51 3.204 -13.202 -0.967 1.00 0.00 H new ATOM 757 N ALA A 52 2.644 -6.378 -1.638 1.00 0.00 N ATOM 758 CA ALA A 52 2.080 -5.306 -0.827 1.00 0.00 C ATOM 759 C ALA A 52 0.660 -4.972 -1.271 1.00 0.00 C ATOM 760 O ALA A 52 -0.285 -5.072 -0.488 1.00 0.00 O ATOM 761 CB ALA A 52 2.962 -4.068 -0.900 1.00 0.00 C ATOM 0 H ALA A 52 3.530 -6.146 -2.087 1.00 0.00 H new ATOM 0 HA ALA A 52 2.039 -5.649 0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.528 -3.276 -0.290 1.00 0.00 H new ATOM 0 HB2 ALA A 52 3.958 -4.308 -0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.032 -3.732 -1.934 1.00 0.00 H new ATOM 767 N MET A 53 0.516 -4.575 -2.531 1.00 0.00 N ATOM 768 CA MET A 53 -0.790 -4.226 -3.077 1.00 0.00 C ATOM 769 C MET A 53 -1.853 -5.221 -2.622 1.00 0.00 C ATOM 770 O MET A 53 -2.817 -4.851 -1.951 1.00 0.00 O ATOM 771 CB MET A 53 -0.733 -4.187 -4.606 1.00 0.00 C ATOM 772 CG MET A 53 0.160 -3.086 -5.153 1.00 0.00 C ATOM 773 SD MET A 53 0.894 -3.513 -6.743 1.00 0.00 S ATOM 774 CE MET A 53 -0.459 -3.134 -7.853 1.00 0.00 C ATOM 0 H MET A 53 1.287 -4.487 -3.193 1.00 0.00 H new ATOM 0 HA MET A 53 -1.060 -3.238 -2.705 1.00 0.00 H new ATOM 0 HB2 MET A 53 -0.375 -5.149 -4.973 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.742 -4.052 -4.996 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.422 -2.171 -5.260 1.00 0.00 H new ATOM 0 HG3 MET A 53 0.953 -2.877 -4.435 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.062 -2.760 -8.796 1.00 0.00 H new ATOM 0 HE2 MET A 53 -1.042 -4.036 -8.037 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.098 -2.375 -7.402 1.00 0.00 H new ATOM 784 N SER A 54 -1.671 -6.485 -2.991 1.00 0.00 N ATOM 785 CA SER A 54 -2.617 -7.532 -2.623 1.00 0.00 C ATOM 786 C SER A 54 -2.776 -7.613 -1.108 1.00 0.00 C ATOM 787 O SER A 54 -3.818 -8.029 -0.603 1.00 0.00 O ATOM 788 CB SER A 54 -2.153 -8.883 -3.171 1.00 0.00 C ATOM 789 OG SER A 54 -3.055 -9.916 -2.813 1.00 0.00 O ATOM 0 H SER A 54 -0.878 -6.809 -3.544 1.00 0.00 H new ATOM 0 HA SER A 54 -3.584 -7.283 -3.060 1.00 0.00 H new ATOM 0 HB2 SER A 54 -2.069 -8.829 -4.256 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.160 -9.114 -2.786 1.00 0.00 H new ATOM 0 HG SER A 54 -2.737 -10.769 -3.176 1.00 0.00 H new ATOM 795 N ALA A 55 -1.733 -7.212 -0.388 1.00 0.00 N ATOM 796 CA ALA A 55 -1.757 -7.237 1.070 1.00 0.00 C ATOM 797 C ALA A 55 -2.637 -6.122 1.624 1.00 0.00 C ATOM 798 O ALA A 55 -3.142 -6.213 2.744 1.00 0.00 O ATOM 799 CB ALA A 55 -0.344 -7.121 1.622 1.00 0.00 C ATOM 0 H ALA A 55 -0.862 -6.866 -0.790 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.182 -8.190 1.386 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.376 -7.141 2.711 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.257 -7.956 1.261 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.101 -6.183 1.289 1.00 0.00 H new ATOM 805 N LEU A 56 -2.817 -5.069 0.834 1.00 0.00 N ATOM 806 CA LEU A 56 -3.636 -3.935 1.246 1.00 0.00 C ATOM 807 C LEU A 56 -5.079 -4.108 0.782 1.00 0.00 C ATOM 808 O LEU A 56 -6.016 -3.973 1.570 1.00 0.00 O ATOM 809 CB LEU A 56 -3.060 -2.634 0.684 1.00 0.00 C ATOM 810 CG LEU A 56 -1.594 -2.351 1.013 1.00 0.00 C ATOM 811 CD1 LEU A 56 -1.076 -1.185 0.186 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.425 -2.071 2.499 1.00 0.00 C ATOM 0 H LEU A 56 -2.407 -4.977 -0.095 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.627 -3.889 2.335 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.172 -2.649 -0.400 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.661 -1.804 1.055 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.008 -3.235 0.762 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.031 -0.999 0.434 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.160 -1.425 -0.874 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.665 -0.294 0.404 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.375 -1.872 2.715 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.023 -1.203 2.776 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.755 -2.937 3.072 1.00 0.00 H new ATOM 824 N LEU A 57 -5.250 -4.409 -0.501 1.00 0.00 N ATOM 825 CA LEU A 57 -6.579 -4.604 -1.070 1.00 0.00 C ATOM 826 C LEU A 57 -7.331 -5.708 -0.334 1.00 0.00 C ATOM 827 O LEU A 57 -8.492 -5.540 0.037 1.00 0.00 O ATOM 828 CB LEU A 57 -6.473 -4.947 -2.557 1.00 0.00 C ATOM 829 CG LEU A 57 -6.078 -3.798 -3.485 1.00 0.00 C ATOM 830 CD1 LEU A 57 -4.566 -3.728 -3.634 1.00 0.00 C ATOM 831 CD2 LEU A 57 -6.744 -3.957 -4.844 1.00 0.00 C ATOM 0 H LEU A 57 -4.485 -4.523 -1.166 1.00 0.00 H new ATOM 0 HA LEU A 57 -7.136 -3.674 -0.956 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.743 -5.748 -2.673 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -7.434 -5.341 -2.888 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.422 -2.863 -3.042 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.304 -2.904 -4.298 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.111 -3.565 -2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.198 -4.664 -4.054 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.452 -3.130 -5.491 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -6.431 -4.899 -5.294 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.827 -3.956 -4.721 1.00 0.00 H new ATOM 843 N GLU A 58 -6.659 -6.836 -0.124 1.00 0.00 N ATOM 844 CA GLU A 58 -7.264 -7.967 0.570 1.00 0.00 C ATOM 845 C GLU A 58 -8.218 -7.488 1.661 1.00 0.00 C ATOM 846 O GLU A 58 -9.236 -8.125 1.934 1.00 0.00 O ATOM 847 CB GLU A 58 -6.181 -8.858 1.180 1.00 0.00 C ATOM 848 CG GLU A 58 -5.433 -8.207 2.332 1.00 0.00 C ATOM 849 CD GLU A 58 -4.582 -9.194 3.107 1.00 0.00 C ATOM 850 OE1 GLU A 58 -3.531 -9.613 2.581 1.00 0.00 O ATOM 851 OE2 GLU A 58 -4.969 -9.546 4.241 1.00 0.00 O ATOM 0 H GLU A 58 -5.697 -6.991 -0.424 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.833 -8.546 -0.158 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.639 -9.783 1.532 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.467 -9.131 0.403 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.797 -7.411 1.944 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -6.150 -7.741 3.009 1.00 0.00 H new