==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-APR-09 3GWI . COMPND 2 MOLECULE: MAGNESIUM-TRANSPORTING ATPASE, P-TYPE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR K.O.HAKANSSON . 164 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9122.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 112 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 28.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 8 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 26.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 1 0 0 1 0 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 0 0 1 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 382 A M 0 0 173 0, 0.0 2,-0.4 0, 0.0 162,-0.0 0.000 360.0 360.0 360.0 129.3 3.0 -44.2 17.1 2 383 A I - 0 0 46 33,-0.1 2,-0.4 160,-0.1 162,-0.2 -0.693 360.0-168.6 -80.1 130.0 1.2 -41.9 14.6 3 384 A V E -A 163 0A 47 160,-2.7 160,-2.5 -2,-0.4 2,-0.7 -0.968 27.0-119.5-127.3 136.6 3.0 -38.6 14.4 4 385 A L E +A 162 0A 19 35,-0.4 158,-0.2 -2,-0.4 3,-0.1 -0.647 38.8 167.2 -70.5 113.9 2.0 -35.3 12.8 5 386 A E E + 0 0 98 156,-2.4 2,-0.3 -2,-0.7 157,-0.2 0.769 56.4 23.6 -99.6 -32.0 4.8 -34.7 10.2 6 387 A N E +A 161 0A 51 155,-1.8 155,-2.4 2,-0.0 2,-0.3 -0.985 41.8 179.4-140.6 143.9 3.4 -31.9 8.0 7 388 A H E +A 160 0A 32 -2,-0.3 8,-2.9 153,-0.2 2,-0.3 -0.832 36.1 163.6-141.4 104.3 1.0 -29.0 8.2 8 389 A T E -AB 159 14A 11 151,-2.7 151,-2.0 -2,-0.3 6,-0.2 -0.830 42.1-113.7-128.2 156.2 1.0 -27.2 4.9 9 390 A D > - 0 0 41 4,-2.8 3,-1.8 -2,-0.3 150,-0.2 -0.102 61.6 -82.9 -67.3-179.6 -0.7 -24.8 2.6 10 391 A I T 3 S+ 0 0 1 91,-0.5 110,-0.2 147,-0.4 111,-0.1 0.762 131.7 55.7 -68.5 -19.9 -1.9 -26.3 -0.7 11 392 A S T 3 S- 0 0 50 2,-0.1 -1,-0.3 109,-0.1 147,-0.1 0.456 121.3-104.8 -86.4 -6.8 1.5 -25.9 -2.3 12 393 A G S < S+ 0 0 35 -3,-1.8 2,-0.3 1,-0.3 -2,-0.1 0.572 75.4 136.6 93.5 10.1 3.1 -28.0 0.5 13 394 A K - 0 0 152 1,-0.1 -4,-2.8 -7,-0.1 -1,-0.3 -0.734 66.4 -91.7 -90.5 139.5 4.8 -25.1 2.4 14 395 A T B -B 8 0A 94 -2,-0.3 2,-0.4 -6,-0.2 -6,-0.3 -0.151 47.5-170.6 -55.7 138.5 4.6 -25.1 6.2 15 396 A S > - 0 0 22 -8,-2.9 4,-1.4 1,-0.1 5,-0.1 -0.979 27.8-167.1-138.9 123.7 1.5 -23.2 7.5 16 397 A E H > S+ 0 0 98 -2,-0.4 4,-2.9 2,-0.2 5,-0.2 0.869 94.1 61.0 -72.9 -36.2 0.6 -22.2 11.1 17 398 A R H > S+ 0 0 126 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.921 105.1 47.4 -53.4 -49.5 -2.9 -21.3 9.9 18 399 A V H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.914 112.5 48.8 -60.3 -46.0 -3.5 -24.9 8.8 19 400 A L H X S+ 0 0 3 -4,-1.4 4,-2.9 -12,-0.2 -2,-0.2 0.932 112.2 48.6 -59.0 -45.1 -2.2 -26.4 12.0 20 401 A H H X S+ 0 0 50 -4,-2.9 4,-2.2 2,-0.2 -2,-0.2 0.908 112.1 48.2 -66.7 -40.7 -4.3 -24.1 14.1 21 402 A S H X S+ 0 0 11 -4,-2.5 4,-1.8 -5,-0.2 -1,-0.2 0.935 113.4 47.7 -61.2 -46.6 -7.5 -24.8 12.1 22 403 A A H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.914 109.5 54.4 -61.3 -43.5 -6.8 -28.6 12.4 23 404 A W H X S+ 0 0 13 -4,-2.9 4,-3.0 1,-0.2 5,-0.2 0.914 105.6 52.0 -57.3 -47.8 -6.1 -28.2 16.1 24 405 A L H X S+ 0 0 9 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.892 112.8 44.8 -58.9 -40.3 -9.5 -26.6 16.7 25 406 A N H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.952 115.4 47.5 -66.4 -48.6 -11.3 -29.4 14.9 26 407 A S H < S+ 0 0 8 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.856 114.8 46.9 -59.0 -39.1 -9.3 -32.0 16.7 27 408 A H H < S+ 0 0 81 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.879 121.6 31.9 -72.3 -41.9 -9.8 -30.4 20.1 28 409 A Y H < S+ 0 0 36 -4,-1.9 -2,-0.2 -5,-0.2 2,-0.2 0.566 89.8 103.8-100.9 -13.6 -13.6 -29.8 19.9 29 410 A Q < + 0 0 7 -4,-2.1 44,-0.1 -5,-0.2 32,-0.0 -0.497 33.9 171.8 -74.1 141.7 -15.0 -32.7 17.8 30 411 A T + 0 0 87 -2,-0.2 3,-0.3 3,-0.1 -1,-0.1 0.392 56.6 86.2-125.8 -0.3 -16.8 -35.4 19.6 31 412 A G S S+ 0 0 37 1,-0.2 2,-0.1 31,-0.0 -2,-0.0 0.798 106.5 6.5 -76.4 -32.6 -18.3 -37.6 16.8 32 413 A L - 0 0 58 2,-0.0 -1,-0.2 33,-0.0 -3,-0.1 -0.563 68.3-159.9-154.9 84.5 -15.2 -39.8 16.2 33 414 A K + 0 0 173 -3,-0.3 2,-0.3 -2,-0.1 -3,-0.1 -0.385 30.1 164.8 -62.3 141.7 -12.2 -39.6 18.5 34 415 A N > - 0 0 42 1,-0.1 4,-1.7 -2,-0.0 5,-0.1 -0.964 52.1-100.0-158.6 166.8 -9.2 -41.1 16.6 35 416 A L H > S+ 0 0 121 -2,-0.3 4,-1.8 2,-0.2 5,-0.1 0.743 115.5 57.5 -70.8 -22.3 -5.4 -41.5 16.5 36 417 A L H > S+ 0 0 19 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.951 107.7 45.7 -73.3 -47.5 -5.0 -38.8 13.8 37 418 A D H > S+ 0 0 10 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.884 110.7 55.1 -60.8 -35.8 -6.7 -36.1 15.9 38 419 A T H X S+ 0 0 62 -4,-1.7 4,-2.7 1,-0.2 -1,-0.2 0.923 106.0 51.8 -61.5 -42.7 -4.6 -37.3 18.9 39 420 A A H X S+ 0 0 2 -4,-1.8 4,-2.2 1,-0.2 -35,-0.4 0.861 108.0 51.5 -61.6 -38.8 -1.4 -36.8 16.8 40 421 A V H < S+ 0 0 0 -4,-1.9 -1,-0.2 2,-0.2 -2,-0.2 0.933 111.4 46.8 -62.3 -47.0 -2.6 -33.2 15.9 41 422 A L H >< S+ 0 0 63 -4,-2.2 3,-0.9 1,-0.2 -2,-0.2 0.911 115.8 45.7 -62.3 -40.6 -3.1 -32.4 19.6 42 423 A E H 3< S+ 0 0 130 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.843 110.8 54.1 -69.6 -32.4 0.3 -33.9 20.5 43 424 A G T 3< S+ 0 0 42 -4,-2.2 2,-0.4 -5,-0.2 -1,-0.2 0.238 91.4 88.3 -89.5 11.2 2.0 -32.1 17.6 44 425 A T S < S- 0 0 11 -3,-0.9 5,-0.0 -4,-0.2 -4,-0.0 -0.945 84.2-111.2-112.0 133.4 0.9 -28.6 18.6 45 426 A D > - 0 0 75 -2,-0.4 4,-2.4 1,-0.1 5,-0.2 -0.269 24.1-123.1 -62.9 145.4 2.9 -26.5 21.0 46 427 A E H > S+ 0 0 151 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.839 108.6 55.8 -60.5 -37.9 1.3 -25.9 24.4 47 428 A E H > S+ 0 0 167 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.937 111.3 43.4 -60.7 -49.9 1.4 -22.1 24.1 48 429 A S H > S+ 0 0 24 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.922 114.1 51.0 -60.1 -46.2 -0.5 -22.1 20.8 49 430 A A H X S+ 0 0 17 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.910 110.9 48.6 -59.2 -44.0 -3.0 -24.7 22.1 50 431 A R H X S+ 0 0 192 -4,-2.8 4,-1.9 2,-0.2 -1,-0.2 0.929 113.7 46.2 -63.7 -44.4 -3.7 -22.6 25.2 51 432 A S H X S+ 0 0 74 -4,-2.4 4,-2.1 1,-0.2 5,-0.2 0.925 114.6 47.0 -64.6 -46.1 -4.2 -19.5 23.2 52 433 A L H X S+ 0 0 13 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.918 111.9 49.4 -60.0 -47.3 -6.5 -21.2 20.6 53 434 A A H < S+ 0 0 30 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.881 114.4 46.1 -63.7 -38.5 -8.6 -23.0 23.2 54 435 A S H < S+ 0 0 101 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.893 118.8 38.8 -70.5 -41.0 -9.1 -19.7 25.2 55 436 A R H < S+ 0 0 138 -4,-2.1 2,-0.8 -5,-0.2 -2,-0.2 0.872 109.0 60.8 -82.5 -41.0 -10.0 -17.5 22.2 56 437 A W S < S- 0 0 37 -4,-2.6 2,-0.3 -5,-0.2 21,-0.2 -0.816 70.9-162.8-101.2 107.1 -12.1 -19.8 20.1 57 438 A Q E -C 76 0A 131 19,-2.7 19,-2.1 -2,-0.8 2,-0.4 -0.628 26.0-108.2 -88.3 146.5 -15.2 -21.0 21.9 58 439 A K E +C 75 0A 81 -2,-0.3 17,-0.2 17,-0.2 3,-0.1 -0.612 38.9 169.1 -78.9 125.2 -17.1 -24.0 20.6 59 440 A I E - 0 0 76 15,-3.0 2,-0.3 -2,-0.4 16,-0.2 0.815 59.0 -40.7 -99.6 -44.3 -20.5 -23.1 19.0 60 441 A D E -C 74 0A 43 14,-1.4 14,-2.6 85,-0.1 -1,-0.4 -0.951 49.7-131.1-169.0 175.0 -21.6 -26.4 17.4 61 442 A E E -C 73 0A 24 -2,-0.3 12,-0.2 12,-0.2 85,-0.2 -0.984 11.6-146.0-143.9 158.1 -20.5 -29.4 15.4 62 443 A I E -C 72 0A 3 10,-2.4 10,-2.2 -2,-0.3 85,-0.1 -0.883 43.5-139.1-116.4 89.1 -21.4 -31.3 12.3 63 444 A P - 0 0 68 0, 0.0 7,-0.1 0, 0.0 10,-0.0 -0.094 20.1 -90.2 -60.3 152.0 -20.4 -34.8 13.6 64 445 A F - 0 0 44 5,-0.1 2,-0.3 7,-0.1 7,-0.2 -0.214 42.2-175.5 -51.1 139.8 -18.6 -37.4 11.6 65 446 A D > - 0 0 38 5,-0.7 4,-1.9 -33,-0.0 5,-0.3 -0.973 31.7-124.3-135.3 160.3 -20.6 -39.9 9.6 66 447 A F T 4 S+ 0 0 150 -2,-0.3 -2,-0.0 1,-0.2 -1,-0.0 0.492 103.3 56.0 -83.8 -4.1 -19.4 -42.9 7.5 67 448 A E T 4 S+ 0 0 164 3,-0.1 -1,-0.2 1,-0.0 -3,-0.0 0.907 120.9 23.3 -85.9 -56.1 -21.2 -41.9 4.3 68 449 A R T 4 S- 0 0 26 2,-0.1 -2,-0.2 24,-0.0 3,-0.1 0.780 90.2-151.7 -83.5 -27.8 -19.8 -38.4 3.7 69 450 A R < + 0 0 112 -4,-1.9 20,-0.6 1,-0.2 2,-0.3 0.897 53.5 110.2 56.2 48.1 -16.6 -39.0 5.9 70 451 A R E - D 0 88A 30 -5,-0.3 -5,-0.7 18,-0.1 2,-0.3 -0.926 47.7-159.4-134.0 163.7 -16.0 -35.4 7.0 71 452 A M E - D 0 87A 8 16,-1.8 16,-2.3 -2,-0.3 2,-0.3 -0.986 8.3-167.7-144.0 140.5 -16.4 -33.8 10.4 72 453 A S E -CD 62 86A 1 -10,-2.2 -10,-2.4 -2,-0.3 2,-0.3 -0.924 10.0-167.2-125.1 152.4 -16.8 -30.1 11.2 73 454 A V E -CD 61 85A 0 12,-2.2 12,-3.1 -2,-0.3 2,-0.4 -0.935 13.8-146.6-123.6 154.8 -16.7 -27.8 14.2 74 455 A V E +CD 60 84A 0 -14,-2.6 -15,-3.0 -2,-0.3 -14,-1.4 -0.995 23.1 177.2-121.2 131.1 -17.9 -24.3 14.4 75 456 A V E -CD 58 83A 0 8,-2.6 8,-3.0 -2,-0.4 2,-0.3 -0.862 11.7-160.7-130.4 162.6 -16.0 -21.9 16.7 76 457 A A E -C 57 0A 5 -19,-2.1 -19,-2.7 -2,-0.3 6,-0.1 -0.984 21.3-170.1-150.3 133.5 -16.2 -18.2 17.5 77 458 A E S S+ 0 0 72 -2,-0.3 2,-0.3 -21,-0.2 -1,-0.1 0.553 91.1 16.2 -92.7 -14.4 -13.9 -15.6 19.1 78 459 A N S S- 0 0 51 3,-0.5 3,-0.5 -21,-0.1 -1,-0.2 -0.943 86.8-107.0-147.7 165.5 -16.8 -13.1 19.3 79 460 A T S S+ 0 0 124 -2,-0.3 -1,-0.1 1,-0.2 62,-0.0 0.900 107.4 59.5 -64.1 -38.8 -20.6 -13.5 19.1 80 461 A E S S+ 0 0 112 60,-0.1 61,-2.6 61,-0.1 2,-0.3 0.700 102.9 45.7 -71.1 -26.2 -21.1 -12.0 15.7 81 462 A H E - E 0 140A 72 -3,-0.5 -3,-0.5 59,-0.3 2,-0.4 -0.931 61.8-159.2-124.6 145.3 -19.0 -14.3 13.5 82 463 A H E - E 0 139A 9 57,-2.7 57,-3.2 -2,-0.3 2,-0.5 -0.925 6.3-152.4-119.1 143.7 -18.6 -18.1 13.2 83 464 A Q E -DE 75 138A 29 -8,-3.0 -8,-2.6 -2,-0.4 2,-0.5 -0.977 10.5-157.0-115.7 115.7 -15.7 -20.0 11.8 84 465 A L E -DE 74 137A 0 53,-3.0 53,-1.7 -2,-0.5 2,-0.5 -0.807 8.4-167.2 -87.9 132.0 -16.6 -23.5 10.4 85 466 A V E -DE 73 136A 0 -12,-3.1 -12,-2.2 -2,-0.5 2,-0.4 -0.977 7.0-177.9-125.6 117.9 -13.6 -25.9 10.3 86 467 A C E +DE 72 135A 0 49,-3.4 49,-3.0 -2,-0.5 2,-0.3 -0.906 2.0 177.8-116.4 141.5 -14.0 -29.1 8.3 87 468 A K E +DE 71 134A 8 -16,-2.3 -16,-1.8 -2,-0.4 2,-0.3 -0.987 18.3 111.4-142.5 157.5 -11.6 -32.0 7.8 88 469 A G E -DE 70 133A 13 45,-1.6 45,-2.8 -2,-0.3 -18,-0.1 -0.965 66.6 -29.2 170.6-174.2 -11.4 -35.4 6.2 89 470 A A > - 0 0 47 -20,-0.6 4,-2.1 -2,-0.3 5,-0.2 -0.253 68.0-104.9 -61.0 155.7 -9.8 -37.3 3.3 90 471 A L H > S+ 0 0 36 41,-0.4 4,-3.3 1,-0.2 5,-0.2 0.877 115.0 46.4 -55.1 -50.4 -8.9 -35.2 0.3 91 472 A Q H > S+ 0 0 106 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.920 112.0 50.7 -64.3 -42.1 -11.6 -36.2 -2.1 92 473 A E H 4 S+ 0 0 34 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.855 115.4 44.2 -63.2 -34.4 -14.4 -35.8 0.4 93 474 A I H >< S+ 0 0 0 -4,-2.1 3,-1.6 2,-0.2 4,-0.4 0.921 109.6 53.9 -76.7 -44.7 -13.1 -32.4 1.3 94 475 A L H >< S+ 0 0 23 -4,-3.3 3,-1.4 1,-0.3 -2,-0.2 0.880 98.7 66.7 -54.4 -37.1 -12.6 -31.3 -2.4 95 476 A N T 3< S+ 0 0 105 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.710 109.8 34.8 -55.1 -26.4 -16.3 -32.3 -3.0 96 477 A V T < S+ 0 0 18 -3,-1.6 58,-2.8 -4,-0.3 2,-0.4 0.268 98.9 95.2-117.1 8.1 -17.4 -29.4 -0.8 97 478 A C E < +f 154 0A 18 -3,-1.4 58,-0.2 -4,-0.4 3,-0.1 -0.857 31.3 165.6 -98.3 138.0 -14.8 -26.8 -1.5 98 479 A S E + 0 0 32 56,-2.0 11,-2.8 -2,-0.4 2,-0.3 0.466 69.4 43.7-117.4 -12.3 -15.3 -24.1 -4.1 99 480 A Q E -fG 155 108A 56 55,-2.3 57,-3.0 9,-0.3 2,-0.3 -0.805 59.8-160.1-128.5 168.5 -12.3 -21.9 -3.0 100 481 A V E -fG 156 107A 0 7,-2.5 7,-2.8 55,-0.3 2,-0.6 -0.989 24.3-122.1-145.5 145.8 -8.7 -22.2 -1.9 101 482 A R E + G 0 106A 49 55,-2.3 -91,-0.5 -2,-0.3 2,-0.4 -0.848 39.5 171.5 -88.2 122.9 -6.4 -19.9 0.1 102 483 A H E > - 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