USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 657 MET CE :methyl -176:sc= 0 (180deg=-0.0146) USER MOD Single : A 658 MET CE :methyl -148:sc= -1.68 (180deg=-3.66!) USER MOD Single : A 662 THR OG1 : rot 79:sc= 1.18 USER MOD Single : A 665 TYR OH : rot 180:sc= 0 USER MOD Single : B 640 THR OG1 : rot 30:sc= 0.0815 USER MOD Single : B 641 HIS : no HD1:sc= -0.38 K(o=-0.38,f=-1.4) USER MOD Single : B 643 THR OG1 : rot 87:sc= 0.371 USER MOD Single : B 644 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 647 THR OG1 : rot 68:sc= 0.478 USER MOD Single : B 657 MET CE :methyl -127:sc= -0.0135 (180deg=-2.26!) USER MOD Single : B 658 MET CE :methyl -148:sc= -1.68 (180deg=-3.64!) USER MOD Single : B 662 THR OG1 : rot 81:sc= 1.13 USER MOD Single : B 665 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 260 N VAL A 654 5.001 4.487 0.590 1.00 3.10 N ATOM 261 CA VAL A 654 6.007 3.448 0.779 1.00 12.44 C ATOM 262 C VAL A 654 5.355 2.088 1.010 1.00 22.53 C ATOM 263 O VAL A 654 5.862 1.063 0.556 1.00 43.34 O ATOM 264 CB VAL A 654 6.930 3.771 1.970 1.00 65.11 C ATOM 265 CG1 VAL A 654 7.944 2.657 2.176 1.00 60.53 C ATOM 266 CG2 VAL A 654 7.627 5.105 1.754 1.00 14.04 C ATOM 0 HA VAL A 654 6.602 3.413 -0.134 1.00 12.44 H new ATOM 0 HB VAL A 654 6.321 3.846 2.871 1.00 65.11 H new ATOM 0 HG11 VAL A 654 8.587 2.902 3.021 1.00 60.53 H new ATOM 0 HG12 VAL A 654 7.421 1.722 2.377 1.00 60.53 H new ATOM 0 HG13 VAL A 654 8.551 2.547 1.278 1.00 60.53 H new ATOM 0 HG21 VAL A 654 8.275 5.319 2.604 1.00 14.04 H new ATOM 0 HG22 VAL A 654 8.225 5.060 0.844 1.00 14.04 H new ATOM 0 HG23 VAL A 654 6.881 5.894 1.659 1.00 14.04 H new ATOM 276 N ILE A 655 4.231 2.090 1.718 1.00 43.01 N ATOM 277 CA ILE A 655 3.510 0.856 2.006 1.00 1.13 C ATOM 278 C ILE A 655 2.928 0.249 0.735 1.00 23.00 C ATOM 279 O ILE A 655 3.152 -0.923 0.435 1.00 52.43 O ATOM 280 CB ILE A 655 2.371 1.093 3.016 1.00 30.30 C ATOM 281 CG1 ILE A 655 2.943 1.512 4.372 1.00 11.44 C ATOM 282 CG2 ILE A 655 1.520 -0.159 3.157 1.00 15.20 C ATOM 283 CD1 ILE A 655 1.984 2.336 5.203 1.00 10.25 C ATOM 0 H ILE A 655 3.800 2.931 2.102 1.00 43.01 H new ATOM 0 HA ILE A 655 4.231 0.163 2.439 1.00 1.13 H new ATOM 0 HB ILE A 655 1.737 1.899 2.646 1.00 30.30 H new ATOM 0 HG12 ILE A 655 3.221 0.619 4.932 1.00 11.44 H new ATOM 0 HG13 ILE A 655 3.856 2.085 4.211 1.00 11.44 H new ATOM 0 HG21 ILE A 655 0.720 0.024 3.874 1.00 15.20 H new ATOM 0 HG22 ILE A 655 1.089 -0.417 2.190 1.00 15.20 H new ATOM 0 HG23 ILE A 655 2.141 -0.983 3.509 1.00 15.20 H new ATOM 0 HD11 ILE A 655 2.456 2.598 6.150 1.00 10.25 H new ATOM 0 HD12 ILE A 655 1.725 3.247 4.663 1.00 10.25 H new ATOM 0 HD13 ILE A 655 1.080 1.758 5.395 1.00 10.25 H new ATOM 295 N PHE A 656 2.180 1.056 -0.012 1.00 51.02 N ATOM 296 CA PHE A 656 1.567 0.598 -1.253 1.00 3.03 C ATOM 297 C PHE A 656 2.626 0.104 -2.234 1.00 21.52 C ATOM 298 O PHE A 656 2.436 -0.906 -2.911 1.00 61.50 O ATOM 299 CB PHE A 656 0.753 1.726 -1.890 1.00 3.33 C ATOM 300 CG PHE A 656 0.338 1.441 -3.305 1.00 41.34 C ATOM 301 CD1 PHE A 656 -0.077 0.172 -3.677 1.00 33.33 C ATOM 302 CD2 PHE A 656 0.362 2.442 -4.263 1.00 71.04 C ATOM 303 CE1 PHE A 656 -0.459 -0.093 -4.979 1.00 73.05 C ATOM 304 CE2 PHE A 656 -0.018 2.182 -5.567 1.00 13.45 C ATOM 305 CZ PHE A 656 -0.430 0.913 -5.924 1.00 20.01 C ATOM 0 H PHE A 656 1.984 2.030 0.221 1.00 51.02 H new ATOM 0 HA PHE A 656 0.902 -0.232 -1.015 1.00 3.03 H new ATOM 0 HB2 PHE A 656 -0.138 1.905 -1.288 1.00 3.33 H new ATOM 0 HB3 PHE A 656 1.341 2.644 -1.870 1.00 3.33 H new ATOM 0 HD1 PHE A 656 -0.102 -0.619 -2.942 1.00 33.33 H new ATOM 0 HD2 PHE A 656 0.681 3.436 -3.988 1.00 71.04 H new ATOM 0 HE1 PHE A 656 -0.780 -1.086 -5.257 1.00 73.05 H new ATOM 0 HE2 PHE A 656 0.007 2.970 -6.305 1.00 13.45 H new ATOM 0 HZ PHE A 656 -0.729 0.708 -6.941 1.00 20.01 H new ATOM 315 N MET A 657 3.741 0.824 -2.304 1.00 1.11 N ATOM 316 CA MET A 657 4.831 0.459 -3.201 1.00 52.45 C ATOM 317 C MET A 657 5.544 -0.796 -2.707 1.00 23.01 C ATOM 318 O MET A 657 5.667 -1.779 -3.437 1.00 61.13 O ATOM 319 CB MET A 657 5.829 1.612 -3.322 1.00 50.42 C ATOM 320 CG MET A 657 5.257 2.840 -4.014 1.00 14.41 C ATOM 321 SD MET A 657 6.527 3.844 -4.808 1.00 11.54 S ATOM 322 CE MET A 657 7.476 4.377 -3.384 1.00 62.12 C ATOM 0 H MET A 657 3.913 1.663 -1.750 1.00 1.11 H new ATOM 0 HA MET A 657 4.406 0.252 -4.183 1.00 52.45 H new ATOM 0 HB2 MET A 657 6.171 1.892 -2.326 1.00 50.42 H new ATOM 0 HB3 MET A 657 6.704 1.268 -3.874 1.00 50.42 H new ATOM 0 HG2 MET A 657 4.528 2.525 -4.761 1.00 14.41 H new ATOM 0 HG3 MET A 657 4.722 3.448 -3.284 1.00 14.41 H new ATOM 0 HE1 MET A 657 8.258 5.066 -3.705 1.00 62.12 H new ATOM 0 HE2 MET A 657 6.818 4.880 -2.675 1.00 62.12 H new ATOM 0 HE3 MET A 657 7.931 3.510 -2.905 1.00 62.12 H new ATOM 332 N MET A 658 6.013 -0.755 -1.464 1.00 5.30 N ATOM 333 CA MET A 658 6.713 -1.889 -0.874 1.00 1.40 C ATOM 334 C MET A 658 5.841 -3.141 -0.902 1.00 35.31 C ATOM 335 O MET A 658 6.259 -4.190 -1.392 1.00 62.12 O ATOM 336 CB MET A 658 7.123 -1.570 0.566 1.00 45.50 C ATOM 337 CG MET A 658 8.334 -0.657 0.665 1.00 44.34 C ATOM 338 SD MET A 658 9.116 -0.715 2.288 1.00 15.31 S ATOM 339 CE MET A 658 7.680 -0.658 3.358 1.00 22.42 C ATOM 0 H MET A 658 5.921 0.051 -0.846 1.00 5.30 H new ATOM 0 HA MET A 658 7.609 -2.079 -1.465 1.00 1.40 H new ATOM 0 HB2 MET A 658 6.283 -1.102 1.079 1.00 45.50 H new ATOM 0 HB3 MET A 658 7.337 -2.502 1.089 1.00 45.50 H new ATOM 0 HG2 MET A 658 9.062 -0.941 -0.095 1.00 44.34 H new ATOM 0 HG3 MET A 658 8.031 0.367 0.448 1.00 44.34 H new ATOM 0 HE1 MET A 658 7.934 -0.136 4.281 1.00 22.42 H new ATOM 0 HE2 MET A 658 6.871 -0.130 2.854 1.00 22.42 H new ATOM 0 HE3 MET A 658 7.360 -1.673 3.592 1.00 22.42 H new ATOM 349 N LEU A 659 4.628 -3.023 -0.371 1.00 20.12 N ATOM 350 CA LEU A 659 3.697 -4.145 -0.335 1.00 34.40 C ATOM 351 C LEU A 659 3.481 -4.718 -1.732 1.00 53.02 C ATOM 352 O LEU A 659 3.564 -5.928 -1.937 1.00 54.04 O ATOM 353 CB LEU A 659 2.359 -3.704 0.261 1.00 22.44 C ATOM 354 CG LEU A 659 2.351 -3.431 1.765 1.00 35.10 C ATOM 355 CD1 LEU A 659 0.937 -3.156 2.250 1.00 1.04 C ATOM 356 CD2 LEU A 659 2.957 -4.604 2.522 1.00 31.44 C ATOM 0 H LEU A 659 4.267 -2.162 0.040 1.00 20.12 H new ATOM 0 HA LEU A 659 4.128 -4.924 0.294 1.00 34.40 H new ATOM 0 HB2 LEU A 659 2.035 -2.799 -0.254 1.00 22.44 H new ATOM 0 HB3 LEU A 659 1.618 -4.474 0.048 1.00 22.44 H new ATOM 0 HG LEU A 659 2.958 -2.546 1.958 1.00 35.10 H new ATOM 0 HD11 LEU A 659 0.951 -2.964 3.323 1.00 1.04 H new ATOM 0 HD12 LEU A 659 0.537 -2.285 1.731 1.00 1.04 H new ATOM 0 HD13 LEU A 659 0.307 -4.022 2.045 1.00 1.04 H new ATOM 0 HD21 LEU A 659 2.943 -4.393 3.591 1.00 31.44 H new ATOM 0 HD22 LEU A 659 2.376 -5.505 2.322 1.00 31.44 H new ATOM 0 HD23 LEU A 659 3.986 -4.756 2.195 1.00 31.44 H new ATOM 368 N GLY A 660 3.204 -3.840 -2.690 1.00 25.32 N ATOM 369 CA GLY A 660 2.982 -4.278 -4.057 1.00 15.23 C ATOM 370 C GLY A 660 4.191 -4.978 -4.644 1.00 63.30 C ATOM 371 O GLY A 660 4.085 -6.093 -5.153 1.00 51.42 O ATOM 0 H GLY A 660 3.129 -2.833 -2.545 1.00 25.32 H new ATOM 0 HA2 GLY A 660 2.126 -4.953 -4.085 1.00 15.23 H new ATOM 0 HA3 GLY A 660 2.729 -3.416 -4.675 1.00 15.23 H new ATOM 375 N GLY A 661 5.345 -4.320 -4.577 1.00 31.13 N ATOM 376 CA GLY A 661 6.562 -4.901 -5.112 1.00 43.01 C ATOM 377 C GLY A 661 7.004 -6.131 -4.345 1.00 62.13 C ATOM 378 O GLY A 661 7.594 -7.049 -4.915 1.00 40.24 O ATOM 0 H GLY A 661 5.458 -3.395 -4.162 1.00 31.13 H new ATOM 0 HA2 GLY A 661 6.405 -5.166 -6.158 1.00 43.01 H new ATOM 0 HA3 GLY A 661 7.358 -4.156 -5.088 1.00 43.01 H new ATOM 382 N THR A 662 6.719 -6.150 -3.047 1.00 72.24 N ATOM 383 CA THR A 662 7.094 -7.275 -2.199 1.00 1.04 C ATOM 384 C THR A 662 6.210 -8.487 -2.471 1.00 62.31 C ATOM 385 O THR A 662 6.706 -9.590 -2.703 1.00 74.12 O ATOM 386 CB THR A 662 6.998 -6.909 -0.706 1.00 55.53 C ATOM 387 OG1 THR A 662 7.980 -5.919 -0.379 1.00 4.25 O ATOM 388 CG2 THR A 662 7.203 -8.139 0.167 1.00 2.42 C ATOM 0 H THR A 662 6.230 -5.399 -2.560 1.00 72.24 H new ATOM 0 HA THR A 662 8.128 -7.521 -2.440 1.00 1.04 H new ATOM 0 HB THR A 662 6.002 -6.509 -0.517 1.00 55.53 H new ATOM 0 HG1 THR A 662 7.667 -5.038 -0.673 1.00 4.25 H new ATOM 0 HG21 THR A 662 7.131 -7.856 1.217 1.00 2.42 H new ATOM 0 HG22 THR A 662 6.437 -8.880 -0.063 1.00 2.42 H new ATOM 0 HG23 THR A 662 8.188 -8.563 -0.028 1.00 2.42 H new ATOM 396 N PHE A 663 4.899 -8.276 -2.443 1.00 64.42 N ATOM 397 CA PHE A 663 3.946 -9.352 -2.688 1.00 11.43 C ATOM 398 C PHE A 663 4.196 -10.002 -4.045 1.00 41.51 C ATOM 399 O PHE A 663 4.377 -11.217 -4.140 1.00 50.51 O ATOM 400 CB PHE A 663 2.513 -8.817 -2.622 1.00 13.22 C ATOM 401 CG PHE A 663 1.525 -9.816 -2.092 1.00 51.40 C ATOM 402 CD1 PHE A 663 1.422 -11.077 -2.658 1.00 21.21 C ATOM 403 CD2 PHE A 663 0.697 -9.494 -1.028 1.00 50.25 C ATOM 404 CE1 PHE A 663 0.514 -11.999 -2.174 1.00 15.01 C ATOM 405 CE2 PHE A 663 -0.213 -10.413 -0.538 1.00 61.12 C ATOM 406 CZ PHE A 663 -0.306 -11.665 -1.113 1.00 70.23 C ATOM 0 H PHE A 663 4.472 -7.369 -2.253 1.00 64.42 H new ATOM 0 HA PHE A 663 4.081 -10.107 -1.913 1.00 11.43 H new ATOM 0 HB2 PHE A 663 2.494 -7.929 -1.991 1.00 13.22 H new ATOM 0 HB3 PHE A 663 2.203 -8.506 -3.620 1.00 13.22 H new ATOM 0 HD1 PHE A 663 2.060 -11.342 -3.488 1.00 21.21 H new ATOM 0 HD2 PHE A 663 0.763 -8.515 -0.577 1.00 50.25 H new ATOM 0 HE1 PHE A 663 0.445 -12.978 -2.624 1.00 15.01 H new ATOM 0 HE2 PHE A 663 -0.850 -10.152 0.294 1.00 61.12 H new ATOM 0 HZ PHE A 663 -1.019 -12.382 -0.734 1.00 70.23 H new ATOM 416 N LEU A 664 4.204 -9.187 -5.093 1.00 22.13 N ATOM 417 CA LEU A 664 4.431 -9.681 -6.446 1.00 63.21 C ATOM 418 C LEU A 664 5.769 -10.407 -6.544 1.00 15.42 C ATOM 419 O LEU A 664 5.854 -11.502 -7.100 1.00 70.30 O ATOM 420 CB LEU A 664 4.392 -8.525 -7.447 1.00 11.12 C ATOM 421 CG LEU A 664 3.050 -7.803 -7.587 1.00 51.13 C ATOM 422 CD1 LEU A 664 3.048 -6.917 -8.822 1.00 13.34 C ATOM 423 CD2 LEU A 664 1.909 -8.808 -7.646 1.00 61.03 C ATOM 0 H LEU A 664 4.056 -8.180 -5.032 1.00 22.13 H new ATOM 0 HA LEU A 664 3.636 -10.388 -6.685 1.00 63.21 H new ATOM 0 HB2 LEU A 664 5.147 -7.794 -7.157 1.00 11.12 H new ATOM 0 HB3 LEU A 664 4.679 -8.909 -8.426 1.00 11.12 H new ATOM 0 HG LEU A 664 2.905 -7.170 -6.712 1.00 51.13 H new ATOM 0 HD11 LEU A 664 2.086 -6.411 -8.906 1.00 13.34 H new ATOM 0 HD12 LEU A 664 3.842 -6.175 -8.739 1.00 13.34 H new ATOM 0 HD13 LEU A 664 3.215 -7.529 -9.709 1.00 13.34 H new ATOM 0 HD21 LEU A 664 0.962 -8.278 -7.746 1.00 61.03 H new ATOM 0 HD22 LEU A 664 2.048 -9.466 -8.503 1.00 61.03 H new ATOM 0 HD23 LEU A 664 1.899 -9.401 -6.731 1.00 61.03 H new ATOM 435 N TYR A 665 6.811 -9.791 -5.995 1.00 22.00 N ATOM 436 CA TYR A 665 8.146 -10.378 -6.020 1.00 44.32 C ATOM 437 C TYR A 665 8.164 -11.720 -5.294 1.00 52.21 C ATOM 438 O TYR A 665 8.667 -12.714 -5.817 1.00 20.11 O ATOM 439 CB TYR A 665 9.156 -9.426 -5.381 1.00 72.40 C ATOM 440 CG TYR A 665 10.456 -10.094 -4.992 1.00 53.01 C ATOM 441 CD1 TYR A 665 10.616 -10.670 -3.737 1.00 23.41 C ATOM 442 CD2 TYR A 665 11.523 -10.150 -5.880 1.00 72.32 C ATOM 443 CE1 TYR A 665 11.802 -11.280 -3.378 1.00 63.23 C ATOM 444 CE2 TYR A 665 12.712 -10.760 -5.529 1.00 64.44 C ATOM 445 CZ TYR A 665 12.847 -11.323 -4.278 1.00 72.40 C ATOM 446 OH TYR A 665 14.030 -11.932 -3.924 1.00 15.44 O ATOM 0 H TYR A 665 6.757 -8.886 -5.528 1.00 22.00 H new ATOM 0 HA TYR A 665 8.423 -10.545 -7.061 1.00 44.32 H new ATOM 0 HB2 TYR A 665 9.368 -8.614 -6.077 1.00 72.40 H new ATOM 0 HB3 TYR A 665 8.709 -8.977 -4.494 1.00 72.40 H new ATOM 0 HD1 TYR A 665 9.799 -10.640 -3.031 1.00 23.41 H new ATOM 0 HD2 TYR A 665 11.421 -9.709 -6.861 1.00 72.32 H new ATOM 0 HE1 TYR A 665 11.911 -11.721 -2.398 1.00 63.23 H new ATOM 0 HE2 TYR A 665 13.532 -10.796 -6.231 1.00 64.44 H new ATOM 0 HH TYR A 665 14.662 -11.877 -4.671 1.00 15.44 H new ATOM 456 N TRP A 666 7.610 -11.739 -4.087 1.00 21.32 N ATOM 457 CA TRP A 666 7.562 -12.959 -3.288 1.00 31.35 C ATOM 458 C TRP A 666 6.868 -14.081 -4.050 1.00 73.33 C ATOM 459 O TRP A 666 7.405 -15.182 -4.178 1.00 70.52 O ATOM 460 CB TRP A 666 6.837 -12.698 -1.967 1.00 51.20 C ATOM 461 CG TRP A 666 7.400 -13.477 -0.816 1.00 21.34 C ATOM 462 CD1 TRP A 666 8.423 -13.100 0.006 1.00 22.42 C ATOM 463 CD2 TRP A 666 6.972 -14.765 -0.362 1.00 64.22 C ATOM 464 NE1 TRP A 666 8.658 -14.077 0.943 1.00 11.15 N ATOM 465 CE2 TRP A 666 7.780 -15.108 0.739 1.00 53.53 C ATOM 466 CE3 TRP A 666 5.984 -15.662 -0.778 1.00 12.13 C ATOM 467 CZ2 TRP A 666 7.629 -16.309 1.427 1.00 54.24 C ATOM 468 CZ3 TRP A 666 5.835 -16.854 -0.095 1.00 13.24 C ATOM 469 CH2 TRP A 666 6.653 -17.169 0.999 1.00 23.10 C ATOM 0 H TRP A 666 7.188 -10.925 -3.640 1.00 21.32 H new ATOM 0 HA TRP A 666 8.586 -13.268 -3.078 1.00 31.35 H new ATOM 0 HB2 TRP A 666 6.889 -11.634 -1.736 1.00 51.20 H new ATOM 0 HB3 TRP A 666 5.782 -12.948 -2.084 1.00 51.20 H new ATOM 0 HD1 TRP A 666 8.967 -12.170 -0.069 1.00 22.42 H new ATOM 0 HE1 TRP A 666 9.370 -14.040 1.672 1.00 11.15 H new ATOM 0 HE3 TRP A 666 5.348 -15.427 -1.619 1.00 12.13 H new ATOM 0 HZ2 TRP A 666 8.260 -16.554 2.269 1.00 54.24 H new ATOM 0 HZ3 TRP A 666 5.076 -17.555 -0.409 1.00 13.24 H new ATOM 0 HH2 TRP A 666 6.511 -18.108 1.514 1.00 23.10 H new ATOM 710 N THR B 640 -7.907 25.620 1.361 1.00 53.52 N ATOM 711 CA THR B 640 -8.029 25.251 -0.043 1.00 12.44 C ATOM 712 C THR B 640 -7.085 24.107 -0.396 1.00 15.32 C ATOM 713 O THR B 640 -7.499 23.104 -0.976 1.00 5.32 O ATOM 714 CB THR B 640 -7.734 26.449 -0.965 1.00 65.33 C ATOM 715 OG1 THR B 640 -8.627 27.527 -0.668 1.00 23.33 O ATOM 716 CG2 THR B 640 -7.877 26.053 -2.428 1.00 72.31 C ATOM 0 HA THR B 640 -9.059 24.928 -0.197 1.00 12.44 H new ATOM 0 HB THR B 640 -6.707 26.770 -0.790 1.00 65.33 H new ATOM 0 HG1 THR B 640 -8.880 27.491 0.278 1.00 23.33 H new ATOM 0 HG21 THR B 640 -7.664 26.915 -3.061 1.00 72.31 H new ATOM 0 HG22 THR B 640 -7.175 25.251 -2.658 1.00 72.31 H new ATOM 0 HG23 THR B 640 -8.894 25.709 -2.614 1.00 72.31 H new ATOM 724 N HIS B 641 -5.814 24.264 -0.041 1.00 35.22 N ATOM 725 CA HIS B 641 -4.811 23.243 -0.319 1.00 72.12 C ATOM 726 C HIS B 641 -5.128 21.952 0.430 1.00 75.32 C ATOM 727 O HIS B 641 -4.544 20.903 0.154 1.00 1.13 O ATOM 728 CB HIS B 641 -3.420 23.744 0.073 1.00 22.32 C ATOM 729 CG HIS B 641 -3.178 23.747 1.550 1.00 13.45 C ATOM 730 ND1 HIS B 641 -2.849 22.613 2.262 1.00 65.33 N ATOM 731 CD2 HIS B 641 -3.217 24.756 2.452 1.00 54.42 C ATOM 732 CE1 HIS B 641 -2.697 22.922 3.537 1.00 24.25 C ATOM 733 NE2 HIS B 641 -2.916 24.218 3.678 1.00 34.11 N ATOM 0 H HIS B 641 -5.454 25.089 0.440 1.00 35.22 H new ATOM 0 HA HIS B 641 -4.827 23.036 -1.389 1.00 72.12 H new ATOM 0 HB2 HIS B 641 -2.669 23.118 -0.408 1.00 22.32 H new ATOM 0 HB3 HIS B 641 -3.286 24.755 -0.311 1.00 22.32 H new ATOM 0 HD2 HIS B 641 -3.443 25.792 2.245 1.00 54.42 H new ATOM 0 HE1 HIS B 641 -2.438 22.234 4.328 1.00 24.25 H new ATOM 0 HE2 HIS B 641 -2.869 24.735 4.556 1.00 34.11 H new ATOM 741 N LEU B 642 -6.055 22.036 1.378 1.00 45.25 N ATOM 742 CA LEU B 642 -6.450 20.874 2.167 1.00 61.22 C ATOM 743 C LEU B 642 -7.237 19.880 1.317 1.00 32.03 C ATOM 744 O LEU B 642 -7.162 18.669 1.529 1.00 21.21 O ATOM 745 CB LEU B 642 -7.288 21.310 3.369 1.00 13.32 C ATOM 746 CG LEU B 642 -6.506 21.794 4.592 1.00 2.35 C ATOM 747 CD1 LEU B 642 -7.354 22.743 5.425 1.00 62.41 C ATOM 748 CD2 LEU B 642 -6.045 20.612 5.431 1.00 70.20 C ATOM 0 H LEU B 642 -6.547 22.896 1.619 1.00 45.25 H new ATOM 0 HA LEU B 642 -5.544 20.382 2.523 1.00 61.22 H new ATOM 0 HB2 LEU B 642 -7.956 22.110 3.050 1.00 13.32 H new ATOM 0 HB3 LEU B 642 -7.916 20.472 3.672 1.00 13.32 H new ATOM 0 HG LEU B 642 -5.625 22.335 4.247 1.00 2.35 H new ATOM 0 HD11 LEU B 642 -6.782 23.077 6.291 1.00 62.41 H new ATOM 0 HD12 LEU B 642 -7.635 23.605 4.821 1.00 62.41 H new ATOM 0 HD13 LEU B 642 -8.253 22.227 5.761 1.00 62.41 H new ATOM 0 HD21 LEU B 642 -5.491 20.974 6.297 1.00 70.20 H new ATOM 0 HD22 LEU B 642 -6.913 20.044 5.767 1.00 70.20 H new ATOM 0 HD23 LEU B 642 -5.401 19.969 4.831 1.00 70.20 H new ATOM 760 N THR B 643 -7.990 20.401 0.354 1.00 41.12 N ATOM 761 CA THR B 643 -8.791 19.560 -0.529 1.00 31.41 C ATOM 762 C THR B 643 -7.912 18.585 -1.304 1.00 75.01 C ATOM 763 O THR B 643 -8.115 17.372 -1.245 1.00 62.51 O ATOM 764 CB THR B 643 -9.602 20.407 -1.527 1.00 3.31 C ATOM 765 OG1 THR B 643 -10.088 21.590 -0.884 1.00 1.34 O ATOM 766 CG2 THR B 643 -10.771 19.610 -2.086 1.00 2.34 C ATOM 0 H THR B 643 -8.063 21.401 0.165 1.00 41.12 H new ATOM 0 HA THR B 643 -9.479 19.000 0.104 1.00 31.41 H new ATOM 0 HB THR B 643 -8.946 20.687 -2.351 1.00 3.31 H new ATOM 0 HG1 THR B 643 -9.409 22.294 -0.938 1.00 1.34 H new ATOM 0 HG21 THR B 643 -11.330 20.228 -2.789 1.00 2.34 H new ATOM 0 HG22 THR B 643 -10.395 18.725 -2.600 1.00 2.34 H new ATOM 0 HG23 THR B 643 -11.426 19.305 -1.270 1.00 2.34 H new ATOM 774 N MET B 644 -6.936 19.121 -2.028 1.00 0.22 N ATOM 775 CA MET B 644 -6.025 18.296 -2.813 1.00 3.14 C ATOM 776 C MET B 644 -5.221 17.365 -1.912 1.00 51.35 C ATOM 777 O MET B 644 -5.133 16.164 -2.166 1.00 55.52 O ATOM 778 CB MET B 644 -5.078 19.178 -3.629 1.00 4.32 C ATOM 779 CG MET B 644 -5.775 19.961 -4.731 1.00 34.21 C ATOM 780 SD MET B 644 -5.877 19.042 -6.279 1.00 33.40 S ATOM 781 CE MET B 644 -4.231 19.305 -6.936 1.00 60.23 C ATOM 0 H MET B 644 -6.755 20.123 -2.088 1.00 0.22 H new ATOM 0 HA MET B 644 -6.621 17.688 -3.494 1.00 3.14 H new ATOM 0 HB2 MET B 644 -4.577 19.877 -2.959 1.00 4.32 H new ATOM 0 HB3 MET B 644 -4.304 18.552 -4.073 1.00 4.32 H new ATOM 0 HG2 MET B 644 -6.780 20.225 -4.403 1.00 34.21 H new ATOM 0 HG3 MET B 644 -5.240 20.895 -4.902 1.00 34.21 H new ATOM 0 HE1 MET B 644 -4.137 18.796 -7.895 1.00 60.23 H new ATOM 0 HE2 MET B 644 -4.060 20.373 -7.073 1.00 60.23 H new ATOM 0 HE3 MET B 644 -3.493 18.906 -6.240 1.00 60.23 H new ATOM 791 N ALA B 645 -4.635 17.927 -0.860 1.00 13.20 N ATOM 792 CA ALA B 645 -3.840 17.146 0.079 1.00 2.55 C ATOM 793 C ALA B 645 -4.665 16.019 0.693 1.00 64.22 C ATOM 794 O ALA B 645 -4.181 14.897 0.850 1.00 33.11 O ATOM 795 CB ALA B 645 -3.279 18.046 1.171 1.00 53.02 C ATOM 0 H ALA B 645 -4.696 18.920 -0.637 1.00 13.20 H new ATOM 0 HA ALA B 645 -3.012 16.698 -0.470 1.00 2.55 H new ATOM 0 HB1 ALA B 645 -2.687 17.450 1.866 1.00 53.02 H new ATOM 0 HB2 ALA B 645 -2.648 18.813 0.722 1.00 53.02 H new ATOM 0 HB3 ALA B 645 -4.100 18.521 1.709 1.00 53.02 H new ATOM 801 N LEU B 646 -5.911 16.323 1.036 1.00 31.11 N ATOM 802 CA LEU B 646 -6.803 15.335 1.632 1.00 2.04 C ATOM 803 C LEU B 646 -7.043 14.171 0.677 1.00 44.43 C ATOM 804 O LEU B 646 -7.026 13.007 1.081 1.00 23.24 O ATOM 805 CB LEU B 646 -8.137 15.984 2.009 1.00 72.30 C ATOM 806 CG LEU B 646 -8.186 16.672 3.373 1.00 52.43 C ATOM 807 CD1 LEU B 646 -9.215 17.791 3.370 1.00 11.10 C ATOM 808 CD2 LEU B 646 -8.499 15.661 4.468 1.00 32.23 C ATOM 0 H LEU B 646 -6.327 17.246 0.912 1.00 31.11 H new ATOM 0 HA LEU B 646 -6.326 14.949 2.533 1.00 2.04 H new ATOM 0 HB2 LEU B 646 -8.390 16.719 1.244 1.00 72.30 H new ATOM 0 HB3 LEU B 646 -8.911 15.217 1.983 1.00 72.30 H new ATOM 0 HG LEU B 646 -7.207 17.107 3.575 1.00 52.43 H new ATOM 0 HD11 LEU B 646 -9.236 18.269 4.349 1.00 11.10 H new ATOM 0 HD12 LEU B 646 -8.949 18.528 2.612 1.00 11.10 H new ATOM 0 HD13 LEU B 646 -10.199 17.380 3.146 1.00 11.10 H new ATOM 0 HD21 LEU B 646 -8.530 16.167 5.433 1.00 32.23 H new ATOM 0 HD22 LEU B 646 -9.466 15.198 4.270 1.00 32.23 H new ATOM 0 HD23 LEU B 646 -7.726 14.893 4.486 1.00 32.23 H new ATOM 820 N THR B 647 -7.265 14.491 -0.595 1.00 51.11 N ATOM 821 CA THR B 647 -7.507 13.473 -1.609 1.00 54.54 C ATOM 822 C THR B 647 -6.318 12.526 -1.732 1.00 23.20 C ATOM 823 O THR B 647 -6.486 11.310 -1.811 1.00 43.25 O ATOM 824 CB THR B 647 -7.789 14.106 -2.984 1.00 13.41 C ATOM 825 OG1 THR B 647 -8.909 14.993 -2.893 1.00 22.54 O ATOM 826 CG2 THR B 647 -8.070 13.033 -4.026 1.00 22.31 C ATOM 0 H THR B 647 -7.282 15.448 -0.947 1.00 51.11 H new ATOM 0 HA THR B 647 -8.384 12.911 -1.289 1.00 54.54 H new ATOM 0 HB THR B 647 -6.905 14.666 -3.290 1.00 13.41 H new ATOM 0 HG1 THR B 647 -8.669 15.767 -2.342 1.00 22.54 H new ATOM 0 HG21 THR B 647 -8.266 13.504 -4.989 1.00 22.31 H new ATOM 0 HG22 THR B 647 -7.205 12.375 -4.113 1.00 22.31 H new ATOM 0 HG23 THR B 647 -8.940 12.450 -3.723 1.00 22.31 H new ATOM 834 N VAL B 648 -5.115 13.093 -1.747 1.00 41.50 N ATOM 835 CA VAL B 648 -3.898 12.299 -1.859 1.00 61.02 C ATOM 836 C VAL B 648 -3.769 11.323 -0.695 1.00 5.10 C ATOM 837 O VAL B 648 -3.546 10.128 -0.895 1.00 2.41 O ATOM 838 CB VAL B 648 -2.646 13.195 -1.905 1.00 40.23 C ATOM 839 CG1 VAL B 648 -1.383 12.347 -1.909 1.00 33.15 C ATOM 840 CG2 VAL B 648 -2.689 14.108 -3.120 1.00 61.45 C ATOM 0 H VAL B 648 -4.958 14.099 -1.683 1.00 41.50 H new ATOM 0 HA VAL B 648 -3.970 11.739 -2.792 1.00 61.02 H new ATOM 0 HB VAL B 648 -2.633 13.819 -1.011 1.00 40.23 H new ATOM 0 HG11 VAL B 648 -0.509 12.997 -1.942 1.00 33.15 H new ATOM 0 HG12 VAL B 648 -1.350 11.739 -1.005 1.00 33.15 H new ATOM 0 HG13 VAL B 648 -1.384 11.696 -2.783 1.00 33.15 H new ATOM 0 HG21 VAL B 648 -1.797 14.734 -3.137 1.00 61.45 H new ATOM 0 HG22 VAL B 648 -2.726 13.505 -4.027 1.00 61.45 H new ATOM 0 HG23 VAL B 648 -3.575 14.741 -3.069 1.00 61.45 H new ATOM 850 N ILE B 649 -3.910 11.840 0.521 1.00 40.30 N ATOM 851 CA ILE B 649 -3.811 11.013 1.718 1.00 42.41 C ATOM 852 C ILE B 649 -4.866 9.911 1.713 1.00 63.50 C ATOM 853 O ILE B 649 -4.554 8.739 1.925 1.00 62.53 O ATOM 854 CB ILE B 649 -3.971 11.855 2.998 1.00 72.51 C ATOM 855 CG1 ILE B 649 -2.869 12.913 3.079 1.00 60.14 C ATOM 856 CG2 ILE B 649 -3.944 10.959 4.227 1.00 14.04 C ATOM 857 CD1 ILE B 649 -2.961 13.789 4.309 1.00 63.24 C ATOM 0 H ILE B 649 -4.093 12.827 0.703 1.00 40.30 H new ATOM 0 HA ILE B 649 -2.818 10.563 1.710 1.00 42.41 H new ATOM 0 HB ILE B 649 -4.935 12.363 2.964 1.00 72.51 H new ATOM 0 HG12 ILE B 649 -1.899 12.417 3.068 1.00 60.14 H new ATOM 0 HG13 ILE B 649 -2.915 13.543 2.190 1.00 60.14 H new ATOM 0 HG21 ILE B 649 -4.058 11.568 5.124 1.00 14.04 H new ATOM 0 HG22 ILE B 649 -4.761 10.239 4.171 1.00 14.04 H new ATOM 0 HG23 ILE B 649 -2.994 10.427 4.268 1.00 14.04 H new ATOM 0 HD11 ILE B 649 -2.148 14.515 4.300 1.00 63.24 H new ATOM 0 HD12 ILE B 649 -3.917 14.313 4.312 1.00 63.24 H new ATOM 0 HD13 ILE B 649 -2.884 13.170 5.203 1.00 63.24 H new ATOM 869 N ALA B 650 -6.114 10.294 1.469 1.00 30.31 N ATOM 870 CA ALA B 650 -7.214 9.338 1.433 1.00 62.41 C ATOM 871 C ALA B 650 -7.000 8.297 0.340 1.00 41.42 C ATOM 872 O ALA B 650 -7.245 7.109 0.545 1.00 61.32 O ATOM 873 CB ALA B 650 -8.536 10.062 1.224 1.00 32.44 C ATOM 0 H ALA B 650 -6.389 11.260 1.293 1.00 30.31 H new ATOM 0 HA ALA B 650 -7.244 8.820 2.391 1.00 62.41 H new ATOM 0 HB1 ALA B 650 -9.349 9.336 1.199 1.00 32.44 H new ATOM 0 HB2 ALA B 650 -8.700 10.763 2.043 1.00 32.44 H new ATOM 0 HB3 ALA B 650 -8.507 10.607 0.280 1.00 32.44 H new ATOM 879 N GLY B 651 -6.542 8.752 -0.823 1.00 41.44 N ATOM 880 CA GLY B 651 -6.304 7.846 -1.932 1.00 53.41 C ATOM 881 C GLY B 651 -5.354 6.722 -1.569 1.00 32.44 C ATOM 882 O GLY B 651 -5.655 5.549 -1.787 1.00 14.31 O ATOM 0 H GLY B 651 -6.332 9.731 -1.017 1.00 41.44 H new ATOM 0 HA2 GLY B 651 -7.253 7.423 -2.262 1.00 53.41 H new ATOM 0 HA3 GLY B 651 -5.895 8.406 -2.773 1.00 53.41 H new ATOM 886 N LEU B 652 -4.200 7.082 -1.017 1.00 34.21 N ATOM 887 CA LEU B 652 -3.200 6.095 -0.624 1.00 71.01 C ATOM 888 C LEU B 652 -3.769 5.122 0.404 1.00 65.41 C ATOM 889 O LEU B 652 -3.657 3.906 0.250 1.00 54.23 O ATOM 890 CB LEU B 652 -1.963 6.792 -0.054 1.00 23.55 C ATOM 891 CG LEU B 652 -1.226 7.736 -1.005 1.00 24.32 C ATOM 892 CD1 LEU B 652 -0.128 8.486 -0.268 1.00 22.23 C ATOM 893 CD2 LEU B 652 -0.649 6.963 -2.182 1.00 22.33 C ATOM 0 H LEU B 652 -3.934 8.049 -0.832 1.00 34.21 H new ATOM 0 HA LEU B 652 -2.915 5.530 -1.512 1.00 71.01 H new ATOM 0 HB2 LEU B 652 -2.264 7.358 0.827 1.00 23.55 H new ATOM 0 HB3 LEU B 652 -1.262 6.028 0.282 1.00 23.55 H new ATOM 0 HG LEU B 652 -1.940 8.464 -1.389 1.00 24.32 H new ATOM 0 HD11 LEU B 652 0.385 9.153 -0.961 1.00 22.23 H new ATOM 0 HD12 LEU B 652 -0.566 9.071 0.541 1.00 22.23 H new ATOM 0 HD13 LEU B 652 0.585 7.773 0.145 1.00 22.23 H new ATOM 0 HD21 LEU B 652 -0.128 7.650 -2.848 1.00 22.33 H new ATOM 0 HD22 LEU B 652 0.051 6.212 -1.816 1.00 22.33 H new ATOM 0 HD23 LEU B 652 -1.456 6.472 -2.726 1.00 22.33 H new ATOM 905 N VAL B 653 -4.380 5.667 1.451 1.00 3.31 N ATOM 906 CA VAL B 653 -4.969 4.847 2.503 1.00 41.25 C ATOM 907 C VAL B 653 -5.949 3.833 1.925 1.00 53.35 C ATOM 908 O VAL B 653 -5.853 2.635 2.197 1.00 64.52 O ATOM 909 CB VAL B 653 -5.700 5.713 3.546 1.00 42.30 C ATOM 910 CG1 VAL B 653 -6.527 4.841 4.478 1.00 35.15 C ATOM 911 CG2 VAL B 653 -4.705 6.554 4.331 1.00 21.32 C ATOM 0 H VAL B 653 -4.480 6.672 1.593 1.00 3.31 H new ATOM 0 HA VAL B 653 -4.149 4.319 2.990 1.00 41.25 H new ATOM 0 HB VAL B 653 -6.377 6.388 3.023 1.00 42.30 H new ATOM 0 HG11 VAL B 653 -7.036 5.470 5.208 1.00 35.15 H new ATOM 0 HG12 VAL B 653 -7.265 4.287 3.898 1.00 35.15 H new ATOM 0 HG13 VAL B 653 -5.873 4.140 4.996 1.00 35.15 H new ATOM 0 HG21 VAL B 653 -5.239 7.160 5.063 1.00 21.32 H new ATOM 0 HG22 VAL B 653 -4.001 5.899 4.845 1.00 21.32 H new ATOM 0 HG23 VAL B 653 -4.161 7.206 3.648 1.00 21.32 H new ATOM 921 N VAL B 654 -6.893 4.318 1.124 1.00 13.52 N ATOM 922 CA VAL B 654 -7.890 3.453 0.506 1.00 40.41 C ATOM 923 C VAL B 654 -7.230 2.329 -0.284 1.00 31.41 C ATOM 924 O VAL B 654 -7.728 1.204 -0.317 1.00 24.23 O ATOM 925 CB VAL B 654 -8.818 4.248 -0.432 1.00 21.35 C ATOM 926 CG1 VAL B 654 -9.820 3.322 -1.104 1.00 10.31 C ATOM 927 CG2 VAL B 654 -9.531 5.352 0.335 1.00 5.03 C ATOM 0 H VAL B 654 -6.988 5.306 0.888 1.00 13.52 H new ATOM 0 HA VAL B 654 -8.482 3.025 1.315 1.00 40.41 H new ATOM 0 HB VAL B 654 -8.210 4.711 -1.209 1.00 21.35 H new ATOM 0 HG11 VAL B 654 -10.467 3.902 -1.763 1.00 10.31 H new ATOM 0 HG12 VAL B 654 -9.287 2.571 -1.688 1.00 10.31 H new ATOM 0 HG13 VAL B 654 -10.425 2.828 -0.344 1.00 10.31 H new ATOM 0 HG21 VAL B 654 -10.182 5.904 -0.343 1.00 5.03 H new ATOM 0 HG22 VAL B 654 -10.128 4.913 1.134 1.00 5.03 H new ATOM 0 HG23 VAL B 654 -8.794 6.032 0.764 1.00 5.03 H new ATOM 937 N ILE B 655 -6.104 2.642 -0.918 1.00 54.30 N ATOM 938 CA ILE B 655 -5.374 1.657 -1.707 1.00 32.33 C ATOM 939 C ILE B 655 -4.785 0.568 -0.817 1.00 22.31 C ATOM 940 O ILE B 655 -5.003 -0.622 -1.047 1.00 71.33 O ATOM 941 CB ILE B 655 -4.239 2.313 -2.515 1.00 34.12 C ATOM 942 CG1 ILE B 655 -4.815 3.268 -3.562 1.00 1.15 C ATOM 943 CG2 ILE B 655 -3.377 1.249 -3.178 1.00 5.21 C ATOM 944 CD1 ILE B 655 -3.865 4.377 -3.957 1.00 42.41 C ATOM 0 H ILE B 655 -5.678 3.569 -0.901 1.00 54.30 H new ATOM 0 HA ILE B 655 -6.090 1.211 -2.397 1.00 32.33 H new ATOM 0 HB ILE B 655 -3.612 2.887 -1.833 1.00 34.12 H new ATOM 0 HG12 ILE B 655 -5.086 2.699 -4.451 1.00 1.15 H new ATOM 0 HG13 ILE B 655 -5.733 3.709 -3.174 1.00 1.15 H new ATOM 0 HG21 ILE B 655 -2.579 1.729 -3.745 1.00 5.21 H new ATOM 0 HG22 ILE B 655 -2.942 0.605 -2.414 1.00 5.21 H new ATOM 0 HG23 ILE B 655 -3.991 0.650 -3.851 1.00 5.21 H new ATOM 0 HD11 ILE B 655 -4.340 5.015 -4.702 1.00 42.41 H new ATOM 0 HD12 ILE B 655 -3.614 4.971 -3.078 1.00 42.41 H new ATOM 0 HD13 ILE B 655 -2.956 3.945 -4.376 1.00 42.41 H new ATOM 956 N PHE B 656 -4.038 0.983 0.201 1.00 55.23 N ATOM 957 CA PHE B 656 -3.418 0.042 1.127 1.00 50.34 C ATOM 958 C PHE B 656 -4.471 -0.834 1.800 1.00 3.10 C ATOM 959 O PHE B 656 -4.266 -2.032 1.993 1.00 53.21 O ATOM 960 CB PHE B 656 -2.611 0.795 2.188 1.00 44.04 C ATOM 961 CG PHE B 656 -2.190 -0.067 3.343 1.00 55.42 C ATOM 962 CD1 PHE B 656 -1.760 -1.369 3.134 1.00 20.52 C ATOM 963 CD2 PHE B 656 -2.222 0.423 4.639 1.00 3.34 C ATOM 964 CE1 PHE B 656 -1.372 -2.163 4.196 1.00 54.34 C ATOM 965 CE2 PHE B 656 -1.836 -0.368 5.704 1.00 32.42 C ATOM 966 CZ PHE B 656 -1.409 -1.662 5.482 1.00 12.22 C ATOM 0 H PHE B 656 -3.847 1.964 0.406 1.00 55.23 H new ATOM 0 HA PHE B 656 -2.747 -0.601 0.557 1.00 50.34 H new ATOM 0 HB2 PHE B 656 -1.724 1.223 1.722 1.00 44.04 H new ATOM 0 HB3 PHE B 656 -3.207 1.627 2.564 1.00 44.04 H new ATOM 0 HD1 PHE B 656 -1.728 -1.766 2.130 1.00 20.52 H new ATOM 0 HD2 PHE B 656 -2.553 1.435 4.819 1.00 3.34 H new ATOM 0 HE1 PHE B 656 -1.040 -3.175 4.020 1.00 54.34 H new ATOM 0 HE2 PHE B 656 -1.868 0.026 6.709 1.00 32.42 H new ATOM 0 HZ PHE B 656 -1.104 -2.281 6.313 1.00 12.22 H new ATOM 976 N MET B 657 -5.599 -0.227 2.154 1.00 62.51 N ATOM 977 CA MET B 657 -6.685 -0.951 2.804 1.00 72.13 C ATOM 978 C MET B 657 -7.391 -1.874 1.816 1.00 24.23 C ATOM 979 O MET B 657 -7.507 -3.076 2.049 1.00 72.01 O ATOM 980 CB MET B 657 -7.689 0.030 3.411 1.00 33.32 C ATOM 981 CG MET B 657 -7.124 0.841 4.567 1.00 52.51 C ATOM 982 SD MET B 657 -8.398 1.393 5.716 1.00 22.04 S ATOM 983 CE MET B 657 -9.351 2.486 4.665 1.00 5.12 C ATOM 0 H MET B 657 -5.785 0.764 2.002 1.00 62.51 H new ATOM 0 HA MET B 657 -6.257 -1.560 3.600 1.00 72.13 H new ATOM 0 HB2 MET B 657 -8.034 0.712 2.634 1.00 33.32 H new ATOM 0 HB3 MET B 657 -8.561 -0.524 3.759 1.00 33.32 H new ATOM 0 HG2 MET B 657 -6.392 0.239 5.105 1.00 52.51 H new ATOM 0 HG3 MET B 657 -6.595 1.709 4.173 1.00 52.51 H new ATOM 0 HE1 MET B 657 -9.451 3.458 5.147 1.00 5.12 H new ATOM 0 HE2 MET B 657 -8.842 2.606 3.708 1.00 5.12 H new ATOM 0 HE3 MET B 657 -10.340 2.060 4.499 1.00 5.12 H new ATOM 993 N MET B 658 -7.863 -1.301 0.713 1.00 41.44 N ATOM 994 CA MET B 658 -8.558 -2.073 -0.310 1.00 44.02 C ATOM 995 C MET B 658 -7.678 -3.209 -0.826 1.00 15.35 C ATOM 996 O MET B 658 -8.089 -4.370 -0.835 1.00 14.35 O ATOM 997 CB MET B 658 -8.971 -1.166 -1.471 1.00 43.02 C ATOM 998 CG MET B 658 -10.189 -0.308 -1.169 1.00 20.30 C ATOM 999 SD MET B 658 -10.974 0.333 -2.660 1.00 30.05 S ATOM 1000 CE MET B 658 -9.541 0.851 -3.601 1.00 31.05 C ATOM 0 H MET B 658 -7.777 -0.306 0.505 1.00 41.44 H new ATOM 0 HA MET B 658 -9.452 -2.505 0.141 1.00 44.02 H new ATOM 0 HB2 MET B 658 -8.134 -0.517 -1.729 1.00 43.02 H new ATOM 0 HB3 MET B 658 -9.179 -1.782 -2.346 1.00 43.02 H new ATOM 0 HG2 MET B 658 -10.913 -0.897 -0.606 1.00 20.30 H new ATOM 0 HG3 MET B 658 -9.893 0.525 -0.532 1.00 20.30 H new ATOM 0 HE1 MET B 658 -9.799 1.717 -4.210 1.00 31.05 H new ATOM 0 HE2 MET B 658 -8.734 1.116 -2.918 1.00 31.05 H new ATOM 0 HE3 MET B 658 -9.217 0.036 -4.248 1.00 31.05 H new ATOM 1010 N LEU B 659 -6.469 -2.867 -1.253 1.00 63.51 N ATOM 1011 CA LEU B 659 -5.531 -3.858 -1.770 1.00 41.34 C ATOM 1012 C LEU B 659 -5.318 -4.983 -0.762 1.00 33.10 C ATOM 1013 O LEU B 659 -5.404 -6.161 -1.104 1.00 51.20 O ATOM 1014 CB LEU B 659 -4.193 -3.198 -2.106 1.00 32.44 C ATOM 1015 CG LEU B 659 -4.180 -2.297 -3.341 1.00 2.44 C ATOM 1016 CD1 LEU B 659 -2.765 -1.834 -3.649 1.00 64.15 C ATOM 1017 CD2 LEU B 659 -4.779 -3.024 -4.536 1.00 25.52 C ATOM 0 H LEU B 659 -6.114 -1.911 -1.252 1.00 63.51 H new ATOM 0 HA LEU B 659 -5.956 -4.284 -2.679 1.00 41.34 H new ATOM 0 HB2 LEU B 659 -3.876 -2.607 -1.247 1.00 32.44 H new ATOM 0 HB3 LEU B 659 -3.449 -3.982 -2.245 1.00 32.44 H new ATOM 0 HG LEU B 659 -4.790 -1.418 -3.133 1.00 2.44 H new ATOM 0 HD11 LEU B 659 -2.776 -1.194 -4.531 1.00 64.15 H new ATOM 0 HD12 LEU B 659 -2.372 -1.275 -2.800 1.00 64.15 H new ATOM 0 HD13 LEU B 659 -2.131 -2.701 -3.837 1.00 64.15 H new ATOM 0 HD21 LEU B 659 -4.762 -2.368 -5.407 1.00 25.52 H new ATOM 0 HD22 LEU B 659 -4.196 -3.921 -4.746 1.00 25.52 H new ATOM 0 HD23 LEU B 659 -5.808 -3.304 -4.313 1.00 25.52 H new ATOM 1029 N GLY B 660 -5.040 -4.609 0.484 1.00 63.11 N ATOM 1030 CA GLY B 660 -4.820 -5.598 1.523 1.00 11.01 C ATOM 1031 C GLY B 660 -6.031 -6.482 1.748 1.00 64.31 C ATOM 1032 O GLY B 660 -5.926 -7.707 1.724 1.00 3.41 O ATOM 0 H GLY B 660 -4.963 -3.640 0.792 1.00 63.11 H new ATOM 0 HA2 GLY B 660 -3.966 -6.219 1.254 1.00 11.01 H new ATOM 0 HA3 GLY B 660 -4.566 -5.092 2.454 1.00 11.01 H new ATOM 1036 N GLY B 661 -7.185 -5.858 1.968 1.00 22.50 N ATOM 1037 CA GLY B 661 -8.403 -6.612 2.197 1.00 3.20 C ATOM 1038 C GLY B 661 -8.842 -7.391 0.972 1.00 75.33 C ATOM 1039 O GLY B 661 -9.438 -8.463 1.089 1.00 21.44 O ATOM 0 H GLY B 661 -7.297 -4.844 1.992 1.00 22.50 H new ATOM 0 HA2 GLY B 661 -8.249 -7.302 3.027 1.00 3.20 H new ATOM 0 HA3 GLY B 661 -9.199 -5.929 2.494 1.00 3.20 H new ATOM 1043 N THR B 662 -8.546 -6.853 -0.207 1.00 40.21 N ATOM 1044 CA THR B 662 -8.916 -7.503 -1.458 1.00 55.34 C ATOM 1045 C THR B 662 -8.029 -8.713 -1.731 1.00 71.51 C ATOM 1046 O THR B 662 -8.522 -9.810 -1.998 1.00 14.54 O ATOM 1047 CB THR B 662 -8.818 -6.530 -2.647 1.00 62.22 C ATOM 1048 OG1 THR B 662 -9.802 -5.498 -2.519 1.00 55.53 O ATOM 1049 CG2 THR B 662 -9.015 -7.264 -3.965 1.00 2.31 C ATOM 0 H THR B 662 -8.051 -5.969 -0.322 1.00 40.21 H new ATOM 0 HA THR B 662 -9.950 -7.830 -1.351 1.00 55.34 H new ATOM 0 HB THR B 662 -7.823 -6.085 -2.642 1.00 62.22 H new ATOM 0 HG1 THR B 662 -9.481 -4.815 -1.894 1.00 55.53 H new ATOM 0 HG21 THR B 662 -8.941 -6.556 -4.790 1.00 2.31 H new ATOM 0 HG22 THR B 662 -8.246 -8.029 -4.074 1.00 2.31 H new ATOM 0 HG23 THR B 662 -9.999 -7.734 -3.976 1.00 2.31 H new ATOM 1057 N PHE B 663 -6.718 -8.508 -1.663 1.00 65.41 N ATOM 1058 CA PHE B 663 -5.762 -9.582 -1.904 1.00 44.15 C ATOM 1059 C PHE B 663 -6.013 -10.755 -0.962 1.00 13.53 C ATOM 1060 O PHE B 663 -6.205 -11.890 -1.402 1.00 75.13 O ATOM 1061 CB PHE B 663 -4.331 -9.070 -1.728 1.00 21.14 C ATOM 1062 CG PHE B 663 -3.344 -9.716 -2.657 1.00 55.15 C ATOM 1063 CD1 PHE B 663 -3.232 -11.097 -2.717 1.00 65.41 C ATOM 1064 CD2 PHE B 663 -2.527 -8.945 -3.467 1.00 42.44 C ATOM 1065 CE1 PHE B 663 -2.325 -11.695 -3.571 1.00 63.34 C ATOM 1066 CE2 PHE B 663 -1.618 -9.539 -4.323 1.00 1.23 C ATOM 1067 CZ PHE B 663 -1.516 -10.915 -4.374 1.00 71.13 C ATOM 0 H PHE B 663 -6.293 -7.607 -1.443 1.00 65.41 H new ATOM 0 HA PHE B 663 -5.893 -9.927 -2.930 1.00 44.15 H new ATOM 0 HB2 PHE B 663 -4.317 -7.992 -1.889 1.00 21.14 H new ATOM 0 HB3 PHE B 663 -4.016 -9.243 -0.699 1.00 21.14 H new ATOM 0 HD1 PHE B 663 -3.860 -11.712 -2.090 1.00 65.41 H new ATOM 0 HD2 PHE B 663 -2.601 -7.868 -3.430 1.00 42.44 H new ATOM 0 HE1 PHE B 663 -2.249 -12.772 -3.611 1.00 63.34 H new ATOM 0 HE2 PHE B 663 -0.988 -8.927 -4.951 1.00 1.23 H new ATOM 0 HZ PHE B 663 -0.805 -11.380 -5.040 1.00 71.13 H new ATOM 1077 N LEU B 664 -6.012 -10.474 0.337 1.00 64.24 N ATOM 1078 CA LEU B 664 -6.240 -11.505 1.343 1.00 75.44 C ATOM 1079 C LEU B 664 -7.578 -12.201 1.117 1.00 35.31 C ATOM 1080 O LEU B 664 -7.665 -13.429 1.152 1.00 15.44 O ATOM 1081 CB LEU B 664 -6.199 -10.895 2.745 1.00 52.43 C ATOM 1082 CG LEU B 664 -4.860 -10.299 3.179 1.00 53.34 C ATOM 1083 CD1 LEU B 664 -4.853 -10.037 4.678 1.00 64.02 C ATOM 1084 CD2 LEU B 664 -3.714 -11.223 2.793 1.00 12.22 C ATOM 0 H LEU B 664 -5.856 -9.541 0.718 1.00 64.24 H new ATOM 0 HA LEU B 664 -5.447 -12.247 1.253 1.00 75.44 H new ATOM 0 HB2 LEU B 664 -6.957 -10.114 2.802 1.00 52.43 H new ATOM 0 HB3 LEU B 664 -6.481 -11.665 3.463 1.00 52.43 H new ATOM 0 HG LEU B 664 -4.724 -9.348 2.663 1.00 53.34 H new ATOM 0 HD11 LEU B 664 -3.892 -9.613 4.969 1.00 64.02 H new ATOM 0 HD12 LEU B 664 -5.650 -9.336 4.929 1.00 64.02 H new ATOM 0 HD13 LEU B 664 -5.012 -10.974 5.212 1.00 64.02 H new ATOM 0 HD21 LEU B 664 -2.769 -10.782 3.110 1.00 12.22 H new ATOM 0 HD22 LEU B 664 -3.846 -12.189 3.280 1.00 12.22 H new ATOM 0 HD23 LEU B 664 -3.706 -11.360 1.712 1.00 12.22 H new ATOM 1096 N TYR B 665 -8.618 -11.409 0.882 1.00 72.33 N ATOM 1097 CA TYR B 665 -9.952 -11.948 0.650 1.00 2.21 C ATOM 1098 C TYR B 665 -9.967 -12.857 -0.576 1.00 34.15 C ATOM 1099 O TYR B 665 -10.467 -13.981 -0.522 1.00 1.11 O ATOM 1100 CB TYR B 665 -10.960 -10.812 0.468 1.00 53.03 C ATOM 1101 CG TYR B 665 -12.259 -11.250 -0.169 1.00 42.24 C ATOM 1102 CD1 TYR B 665 -12.416 -11.240 -1.550 1.00 22.32 C ATOM 1103 CD2 TYR B 665 -13.329 -11.677 0.608 1.00 14.22 C ATOM 1104 CE1 TYR B 665 -13.601 -11.639 -2.138 1.00 13.13 C ATOM 1105 CE2 TYR B 665 -14.517 -12.079 0.029 1.00 71.13 C ATOM 1106 CZ TYR B 665 -14.649 -12.058 -1.343 1.00 63.33 C ATOM 1107 OH TYR B 665 -15.830 -12.457 -1.925 1.00 31.12 O ATOM 0 H TYR B 665 -8.563 -10.391 0.847 1.00 72.33 H new ATOM 0 HA TYR B 665 -10.234 -12.539 1.522 1.00 2.21 H new ATOM 0 HB2 TYR B 665 -11.174 -10.368 1.440 1.00 53.03 H new ATOM 0 HB3 TYR B 665 -10.509 -10.032 -0.146 1.00 53.03 H new ATOM 0 HD1 TYR B 665 -11.597 -10.915 -2.175 1.00 22.32 H new ATOM 0 HD2 TYR B 665 -13.230 -11.695 1.683 1.00 14.22 H new ATOM 0 HE1 TYR B 665 -13.707 -11.623 -3.213 1.00 13.13 H new ATOM 0 HE2 TYR B 665 -15.338 -12.408 0.648 1.00 71.13 H new ATOM 0 HH TYR B 665 -16.465 -12.723 -1.227 1.00 31.12 H new ATOM 1117 N TRP B 666 -9.416 -12.361 -1.677 1.00 72.54 N ATOM 1118 CA TRP B 666 -9.365 -13.128 -2.917 1.00 33.21 C ATOM 1119 C TRP B 666 -8.655 -14.461 -2.704 1.00 2.52 C ATOM 1120 O TRP B 666 -9.183 -15.517 -3.053 1.00 73.54 O ATOM 1121 CB TRP B 666 -8.652 -12.326 -4.007 1.00 20.22 C ATOM 1122 CG TRP B 666 -9.253 -12.509 -5.368 1.00 4.42 C ATOM 1123 CD1 TRP B 666 -10.274 -11.787 -5.917 1.00 2.33 C ATOM 1124 CD2 TRP B 666 -8.872 -13.479 -6.350 1.00 34.42 C ATOM 1125 NE1 TRP B 666 -10.550 -12.250 -7.181 1.00 45.11 N ATOM 1126 CE2 TRP B 666 -9.702 -13.287 -7.470 1.00 3.43 C ATOM 1127 CE3 TRP B 666 -7.907 -14.490 -6.392 1.00 23.13 C ATOM 1128 CZ2 TRP B 666 -9.598 -14.068 -8.618 1.00 63.14 C ATOM 1129 CZ3 TRP B 666 -7.804 -15.265 -7.532 1.00 0.41 C ATOM 1130 CH2 TRP B 666 -8.645 -15.050 -8.632 1.00 54.31 C ATOM 0 H TRP B 666 -8.998 -11.432 -1.737 1.00 72.54 H new ATOM 0 HA TRP B 666 -10.389 -13.329 -3.233 1.00 33.21 H new ATOM 0 HB2 TRP B 666 -8.678 -11.268 -3.745 1.00 20.22 H new ATOM 0 HB3 TRP B 666 -7.603 -12.621 -4.038 1.00 20.22 H new ATOM 0 HD1 TRP B 666 -10.789 -10.972 -5.430 1.00 2.33 H new ATOM 0 HE1 TRP B 666 -11.269 -11.882 -7.803 1.00 45.11 H new ATOM 0 HE3 TRP B 666 -7.254 -14.662 -5.549 1.00 23.13 H new ATOM 0 HZ2 TRP B 666 -10.246 -13.905 -9.467 1.00 63.14 H new ATOM 0 HZ3 TRP B 666 -7.063 -16.049 -7.576 1.00 0.41 H new ATOM 0 HH2 TRP B 666 -8.539 -15.672 -9.509 1.00 54.31 H new ATOM 1141 N ARG B 667 -7.459 -14.405 -2.128 1.00 22.50 N ATOM 1142 CA ARG B 667 -6.677 -15.608 -1.870 1.00 21.03 C ATOM 1143 C ARG B 667 -7.506 -16.642 -1.113 1.00 20.31 C ATOM 1144 O ARG B 667 -7.624 -17.790 -1.537 1.00 63.25 O ATOM 1145 CB ARG B 667 -5.419 -15.264 -1.072 1.00 21.54 C ATOM 1146 CG ARG B 667 -4.398 -14.459 -1.861 1.00 72.01 C ATOM 1147 CD ARG B 667 -3.251 -13.995 -0.978 1.00 41.04 C ATOM 1148 NE ARG B 667 -2.627 -15.106 -0.263 1.00 2.41 N ATOM 1149 CZ ARG B 667 -1.890 -14.954 0.832 1.00 43.42 C ATOM 1150 NH1 ARG B 667 -1.684 -13.745 1.334 1.00 11.54 N ATOM 1151 NH2 ARG B 667 -1.356 -16.014 1.426 1.00 20.33 N ATOM 0 H ARG B 667 -7.010 -13.539 -1.831 1.00 22.50 H new ATOM 0 HA ARG B 667 -6.384 -16.033 -2.830 1.00 21.03 H new ATOM 0 HB2 ARG B 667 -5.705 -14.701 -0.184 1.00 21.54 H new ATOM 0 HB3 ARG B 667 -4.953 -16.188 -0.728 1.00 21.54 H new ATOM 0 HG2 ARG B 667 -4.007 -15.066 -2.678 1.00 72.01 H new ATOM 0 HG3 ARG B 667 -4.885 -13.594 -2.311 1.00 72.01 H new ATOM 0 HD2 ARG B 667 -2.503 -13.492 -1.590 1.00 41.04 H new ATOM 0 HD3 ARG B 667 -3.620 -13.263 -0.260 1.00 41.04 H new ATOM 0 HE ARG B 667 -2.765 -16.050 -0.624 1.00 2.41 H new ATOM 0 HH11 ARG B 667 -2.092 -12.928 0.880 1.00 11.54 H new ATOM 0 HH12 ARG B 667 -1.118 -13.632 2.175 1.00 11.54 H new ATOM 0 HH21 ARG B 667 -1.511 -16.946 1.042 1.00 20.33 H new ATOM 0 HH22 ARG B 667 -0.790 -15.897 2.267 1.00 20.33 H new ATOM 1165 N GLY B 668 -8.078 -16.224 0.012 1.00 53.12 N ATOM 1166 CA GLY B 668 -8.887 -17.126 0.812 1.00 43.30 C ATOM 1167 C GLY B 668 -10.094 -17.646 0.056 1.00 25.24 C ATOM 1168 O GLY B 668 -10.531 -18.776 0.274 1.00 12.11 O ATOM 0 H GLY B 668 -7.996 -15.278 0.384 1.00 53.12 H new ATOM 0 HA2 GLY B 668 -8.275 -17.968 1.136 1.00 43.30 H new ATOM 0 HA3 GLY B 668 -9.221 -16.609 1.712 1.00 43.30 H new