==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 30-MAR-06 2DJ3 . COMPND 2 MOLECULE: PROTEIN DISULFIDE-ISOMERASE A4; . SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS; . AUTHOR N.TOCHIO,M.SATO,S.KOSHIBA,M.INOUE,T.KIGAWA,S.YOKOYAMA,RIKEN . 133 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8258.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 79 59.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 23 17.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 23 17.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.5 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 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 0 0 PARALLEL BRIDGES PER LADDER . 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 1 A G 0 0 131 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 125.4 3.4 -6.4 -18.1 2 2 A S - 0 0 75 2,-0.0 2,-0.1 8,-0.0 8,-0.0 -0.946 360.0-141.7-144.6 119.2 3.0 -2.6 -18.1 3 3 A S - 0 0 124 -2,-0.4 2,-0.7 1,-0.1 0, 0.0 -0.399 25.5-112.7 -76.8 154.4 5.8 -0.0 -18.8 4 4 A G - 0 0 38 1,-0.2 3,-0.2 -2,-0.1 -1,-0.1 -0.800 27.8-176.6 -94.2 114.1 5.9 3.2 -16.8 5 5 A S S S+ 0 0 125 -2,-0.7 -1,-0.2 1,-0.2 -2,-0.0 0.982 88.3 7.3 -69.7 -59.8 5.2 6.3 -19.0 6 6 A S S S- 0 0 133 1,-0.3 -1,-0.2 3,-0.1 3,-0.1 -0.244 139.0 -5.5-117.9 42.9 5.8 9.0 -16.3 7 7 A G - 0 0 30 -3,-0.2 -1,-0.3 1,-0.1 -2,-0.1 -0.564 65.7-107.2 144.2 151.4 7.2 6.8 -13.5 8 8 A P S S+ 0 0 29 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.901 90.6 92.0 -69.8 -43.0 7.8 3.2 -12.5 9 9 A V S S- 0 0 9 1,-0.1 2,-0.2 -3,-0.1 54,-0.2 -0.354 81.7-126.2 -58.2 122.2 5.0 3.1 -9.9 10 10 A K E -a 63 0A 60 52,-1.4 54,-2.6 -2,-0.2 2,-0.4 -0.514 18.8-138.2 -73.9 135.9 1.9 1.7 -11.7 11 11 A V E -a 64 0A 69 52,-0.2 2,-0.3 -2,-0.2 54,-0.2 -0.820 19.5-169.7 -99.4 132.3 -1.2 3.9 -11.4 12 12 A V - 0 0 1 52,-3.1 54,-0.4 -2,-0.4 2,-0.2 -0.907 1.9-162.1-121.6 149.3 -4.6 2.3 -10.8 13 13 A V > - 0 0 48 -2,-0.3 3,-0.8 52,-0.1 4,-0.3 -0.658 40.9 -92.7-120.6 177.1 -8.2 3.8 -10.9 14 14 A G T 3> S+ 0 0 34 1,-0.3 4,-0.6 2,-0.2 3,-0.4 0.804 128.0 49.8 -60.2 -29.4 -11.6 2.8 -9.7 15 15 A K T 34 S+ 0 0 179 1,-0.2 -1,-0.3 2,-0.1 -3,-0.0 0.671 122.7 32.3 -82.4 -18.6 -12.3 1.1 -13.0 16 16 A T T <>>S+ 0 0 43 -3,-0.8 4,-1.2 3,-0.1 5,-0.6 0.073 99.9 86.1-123.7 21.1 -9.0 -0.8 -12.7 17 17 A F I 4>S+ 0 0 4 -3,-0.4 5,-1.9 -4,-0.3 4,-0.3 0.938 90.4 42.4 -85.4 -57.5 -8.8 -1.1 -8.9 18 18 A D I <5S+ 0 0 80 -4,-0.6 -1,-0.1 1,-0.2 -2,-0.1 0.589 121.0 48.4 -66.2 -8.6 -10.8 -4.3 -8.3 19 19 A A I 45S+ 0 0 58 4,-0.1 -1,-0.2 5,-0.0 -2,-0.2 0.807 128.4 16.6 -98.3 -40.4 -8.9 -5.7 -11.4 20 20 A I I ><5S+ 0 0 44 -4,-1.2 3,-2.3 -7,-0.2 -3,-0.2 0.885 131.5 39.4 -96.1 -69.7 -5.3 -4.7 -10.5 21 21 A V I 3 - 0 0 0 -2,-0.3 3,-1.8 32,-0.1 6,-0.2 -0.933 4.4-152.7-113.4 123.7 -3.1 12.9 -2.1 35 35 A P T 3 S+ 0 0 86 0, 0.0 -1,-0.1 0, 0.0 31,-0.0 0.460 101.2 50.4 -69.8 0.5 -2.2 15.5 -4.7 36 36 A W T 3 S+ 0 0 167 0, 0.0 2,-0.3 0, 0.0 -3,-0.0 0.150 93.7 93.8-122.8 15.2 -2.9 18.1 -2.0 37 37 A C < - 0 0 20 -3,-1.8 4,-0.5 1,-0.1 -4,-0.0 -0.829 59.3-152.4-111.7 149.7 -0.8 16.6 0.8 38 38 A G S >> S+ 0 0 46 -2,-0.3 4,-1.4 2,-0.2 3,-0.8 0.876 92.8 61.1 -85.2 -41.5 2.8 17.4 1.7 39 39 A H H 3> S+ 0 0 113 1,-0.3 4,-1.3 43,-0.2 5,-0.2 0.888 101.5 55.4 -52.0 -42.8 3.8 14.0 3.1 40 40 A C H 3> S+ 0 0 7 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.842 100.8 60.5 -60.2 -34.1 3.1 12.4 -0.2 41 41 A K H <4 S+ 0 0 151 -3,-0.8 -1,-0.2 -4,-0.5 -2,-0.2 0.939 106.9 43.0 -59.3 -49.8 5.5 14.9 -1.8 42 42 A Q H X S+ 0 0 125 -4,-1.4 4,-0.6 1,-0.2 -1,-0.2 0.737 119.0 46.5 -68.8 -22.6 8.4 13.6 0.3 43 43 A L H X S+ 0 0 3 -4,-1.3 4,-3.3 -5,-0.2 5,-0.4 0.719 88.7 86.0 -90.1 -25.1 7.3 10.1 -0.4 44 44 A E H X S+ 0 0 73 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.900 101.0 33.7 -39.0 -57.0 6.8 10.6 -4.1 45 45 A P H > S+ 0 0 75 0, 0.0 4,-1.8 0, 0.0 5,-0.3 0.873 114.4 59.2 -69.8 -39.1 10.4 9.8 -4.7 46 46 A I H X S+ 0 0 40 -4,-0.6 4,-1.1 1,-0.2 -2,-0.2 0.886 110.8 42.2 -57.9 -40.7 10.6 7.3 -1.9 47 47 A Y H X S+ 0 0 2 -4,-3.3 4,-1.5 2,-0.2 -1,-0.2 0.900 105.2 64.8 -73.5 -42.5 7.9 5.2 -3.5 48 48 A T H >X S+ 0 0 46 -4,-1.8 4,-2.4 -5,-0.4 3,-1.1 0.929 108.7 38.6 -44.5 -59.4 9.3 5.6 -7.1 49 49 A S H 3X S+ 0 0 51 -4,-1.8 4,-1.8 1,-0.3 5,-0.4 0.856 108.4 64.6 -62.2 -35.8 12.4 3.7 -6.2 50 50 A L H 3X S+ 0 0 0 -4,-1.1 4,-0.7 -5,-0.3 -1,-0.3 0.778 113.8 33.7 -58.8 -26.4 10.4 1.3 -4.1 51 51 A G H < S+ 0 0 107 -4,-1.8 3,-1.0 -5,-0.3 -1,-0.3 0.865 113.1 46.4 -87.5 -42.3 13.3 -1.7 -7.7 54 54 A Y H >< S+ 0 0 24 -4,-0.7 3,-1.2 -5,-0.4 -2,-0.2 0.477 86.6 95.3 -78.7 -1.8 10.7 -4.2 -6.7 55 55 A K T 3< S+ 0 0 91 -4,-1.5 -1,-0.2 1,-0.3 5,-0.1 0.777 77.0 61.3 -59.3 -26.4 9.7 -4.5 -10.4 56 56 A G T < S+ 0 0 71 -3,-1.0 -1,-0.3 -4,-0.1 2,-0.1 -0.112 87.2 109.2 -93.7 37.2 12.0 -7.5 -10.5 57 57 A Q S < S- 0 0 71 -3,-1.2 2,-0.6 3,-0.4 3,-0.3 -0.425 77.0 -91.2-103.3-179.8 9.9 -9.4 -7.9 58 58 A K S S- 0 0 104 1,-0.2 60,-0.3 -2,-0.1 -31,-0.2 -0.847 96.6 -24.1 -99.1 121.2 7.7 -12.4 -8.1 59 59 A D S S+ 0 0 62 -2,-0.6 -32,-1.6 1,-0.2 2,-0.3 0.914 106.8 126.0 44.4 54.6 4.0 -11.7 -8.7 60 60 A L E + b 0 27A 10 -3,-0.3 2,-0.4 -34,-0.2 -3,-0.4 -0.978 33.4 174.8-145.9 128.9 4.3 -8.2 -7.3 61 61 A V E - b 0 28A 37 -34,-1.3 2,-1.0 -2,-0.3 -32,-0.7 -0.882 21.8-147.0-138.9 105.0 3.4 -4.8 -8.7 62 62 A I E + b 0 29A 6 -2,-0.4 -52,-1.4 -34,-0.2 2,-0.2 -0.579 36.4 162.8 -73.6 101.1 3.8 -1.7 -6.6 63 63 A A E -ab 10 30A 0 -34,-1.1 -32,-0.9 -2,-1.0 2,-0.3 -0.560 21.4-153.6-112.4 178.1 1.0 0.6 -7.8 64 64 A K E -ab 11 31A 30 -54,-2.6 -52,-3.1 -34,-0.2 2,-0.3 -0.977 5.7-168.0-150.4 160.4 -0.8 3.6 -6.5 65 65 A M E - b 0 32A 1 -34,-1.3 -32,-1.5 -2,-0.3 2,-1.1 -0.991 29.5-116.3-150.9 154.2 -4.2 5.4 -6.7 66 66 A D >> - 0 0 38 -54,-0.4 4,-2.9 -2,-0.3 3,-2.3 -0.725 23.9-175.7 -95.7 88.2 -5.7 8.8 -5.8 67 67 A A T 34 S+ 0 0 19 -2,-1.1 5,-0.2 1,-0.3 -1,-0.2 0.744 81.5 70.1 -53.3 -23.1 -8.4 7.9 -3.2 68 68 A T T 34 S+ 0 0 59 -35,-0.5 -1,-0.3 1,-0.1 3,-0.1 0.828 115.3 21.8 -65.0 -32.2 -9.3 11.6 -3.4 69 69 A A T <4 S+ 0 0 70 -3,-2.3 2,-0.5 1,-0.2 -2,-0.2 0.812 121.3 59.6-101.5 -44.9 -10.7 11.1 -6.9 70 70 A N S < S- 0 0 39 -4,-2.9 2,-0.6 1,-0.0 -1,-0.2 -0.775 79.2-136.7 -92.3 126.0 -11.4 7.4 -7.0 71 71 A D - 0 0 137 -2,-0.5 2,-1.2 -3,-0.1 3,-0.1 -0.717 17.6-128.8 -84.9 116.9 -13.9 6.1 -4.4 72 72 A I - 0 0 29 -2,-0.6 -1,-0.1 -5,-0.2 5,-0.0 -0.498 18.9-166.0 -67.7 97.3 -12.7 2.8 -2.9 73 73 A T + 0 0 101 -2,-1.2 -1,-0.2 -59,-0.1 -59,-0.0 0.871 65.2 86.7 -51.3 -40.5 -15.7 0.6 -3.3 74 74 A N - 0 0 30 1,-0.1 -56,-0.0 -3,-0.1 0, 0.0 0.180 68.5-150.2 -50.5 179.5 -14.2 -1.9 -0.9 75 75 A D S S+ 0 0 141 3,-0.1 -1,-0.1 0, 0.0 -3,-0.0 0.561 87.3 61.7-127.7 -29.2 -14.7 -1.5 2.9 76 76 A Q S S+ 0 0 60 1,-0.1 2,-0.8 18,-0.0 -2,-0.0 0.828 91.4 76.6 -70.5 -32.4 -11.6 -3.0 4.4 77 77 A Y + 0 0 0 2,-0.0 2,-0.4 -5,-0.0 -1,-0.1 -0.721 64.8 173.0 -85.6 108.1 -9.4 -0.3 2.7 78 78 A K - 0 0 117 -2,-0.8 2,-0.7 0, 0.0 -3,-0.1 -0.946 22.7-155.0-119.7 137.8 -9.8 2.9 4.6 79 79 A V + 0 0 31 -2,-0.4 3,-0.1 1,-0.2 5,-0.1 -0.851 30.4 150.6-114.4 96.2 -7.8 6.1 4.0 80 80 A E S S+ 0 0 176 -2,-0.7 2,-0.3 1,-0.3 -1,-0.2 0.841 72.8 8.8 -90.1 -40.2 -7.6 8.3 7.1 81 81 A G S S- 0 0 36 2,-0.1 -1,-0.3 0, 0.0 0, 0.0 -0.994 87.3 -88.3-147.5 137.9 -4.3 10.0 6.5 82 82 A F S S+ 0 0 34 -2,-0.3 -43,-0.2 -3,-0.1 2,-0.2 -0.673 96.3 47.3 -97.8 151.8 -1.9 10.1 3.5 83 83 A P S S+ 0 0 18 0, 0.0 2,-0.3 0, 0.0 -50,-0.2 0.577 75.7 176.9 -69.8 166.8 0.3 8.7 2.5 84 84 A T E -C 32 0A 0 -52,-1.0 -52,-2.7 -2,-0.2 2,-0.4 -0.880 9.3-170.4-144.9 108.8 -1.4 5.4 2.8 85 85 A I E -C 31 0A 0 -2,-0.3 14,-1.1 -54,-0.3 2,-0.4 -0.791 3.4-175.9-101.3 141.6 0.1 2.1 1.7 86 86 A Y E -CD 30 98A 21 -56,-2.3 -56,-2.2 -2,-0.4 2,-0.7 -0.968 15.5-148.8-141.0 121.8 -1.8 -1.2 1.5 87 87 A F E -CD 29 97A 0 10,-2.2 10,-0.9 -2,-0.4 -58,-0.2 -0.802 10.3-163.9 -93.4 114.6 -0.5 -4.6 0.6 88 88 A A E -C 28 0A 0 -60,-1.9 -60,-1.6 -2,-0.7 2,-0.3 -0.808 10.6-151.1-102.0 97.1 -3.1 -6.8 -1.1 89 89 A P > - 0 0 19 0, 0.0 3,-0.7 0, 0.0 2,-0.5 -0.507 28.6-107.0 -69.8 123.8 -1.8 -10.4 -1.0 90 90 A S T 3 S+ 0 0 40 -2,-0.3 -63,-0.2 1,-0.2 -68,-0.1 -0.313 106.7 11.2 -53.8 103.7 -3.1 -12.5 -3.9 91 91 A G T 3 S+ 0 0 67 -2,-0.5 3,-0.3 -65,-0.1 -1,-0.2 -0.333 126.8 54.4 123.2 -51.8 -5.7 -14.7 -2.2 92 92 A D X + 0 0 91 -3,-0.7 3,-1.7 1,-0.2 -2,-0.2 -0.124 64.9 126.6-106.3 34.9 -6.1 -13.1 1.2 93 93 A K T 3 + 0 0 16 -4,-0.3 -1,-0.2 1,-0.3 -3,-0.1 0.878 54.3 81.4 -58.4 -39.2 -6.8 -9.6 -0.1 94 94 A K T 3 S+ 0 0 162 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.752 92.8 56.4 -38.2 -27.4 -10.0 -9.5 2.0 95 95 A N S < S- 0 0 97 -3,-1.7 -1,-0.2 -6,-0.2 -3,-0.1 -0.845 84.1-157.9-115.5 95.5 -7.5 -8.6 4.8 96 96 A P - 0 0 24 0, 0.0 2,-0.6 0, 0.0 -8,-0.2 -0.327 7.4-140.9 -69.8 151.2 -5.5 -5.5 3.8 97 97 A I E -D 87 0A 35 -10,-0.9 -10,-2.2 19,-0.0 2,-0.4 -0.907 11.2-157.8-120.4 104.2 -2.1 -4.8 5.4 98 98 A K E -D 86 0A 60 -2,-0.6 2,-0.8 -12,-0.2 -12,-0.2 -0.666 29.7-111.3 -82.8 128.0 -1.4 -1.1 6.2 99 99 A F + 0 0 9 -14,-1.1 2,-0.6 -2,-0.4 3,-0.2 -0.415 45.2 172.9 -60.8 102.5 2.3 -0.2 6.5 100 100 A E + 0 0 158 -2,-0.8 -1,-0.1 1,-0.1 -2,-0.0 -0.825 33.1 108.5-119.0 91.9 2.6 0.5 10.3 101 101 A G S S- 0 0 58 -2,-0.6 -1,-0.1 0, 0.0 3,-0.1 0.615 75.8-116.9-129.2 -39.7 6.2 1.0 11.3 102 102 A G S S+ 0 0 69 -3,-0.2 2,-0.6 0, 0.0 -3,-0.0 -0.180 91.9 68.8 125.5 -41.3 6.7 4.7 12.1 103 103 A N - 0 0 97 2,-0.1 2,-1.3 4,-0.0 5,-0.1 -0.916 65.1-156.8-117.4 106.8 9.2 5.7 9.4 104 104 A R + 0 0 63 -2,-0.6 2,-0.3 4,-0.1 -58,-0.1 -0.668 44.4 125.9 -84.1 93.9 8.0 5.7 5.8 105 105 A D S > S- 0 0 37 -2,-1.3 4,-2.9 -59,-0.1 5,-0.3 -0.859 76.0 -98.5-140.8 174.6 11.2 5.4 3.8 106 106 A L T 4 S+ 0 0 60 -2,-0.3 4,-0.5 1,-0.2 -2,-0.0 0.648 124.0 50.2 -70.5 -14.4 12.7 3.2 1.1 107 107 A E T > S+ 0 0 151 2,-0.1 4,-0.7 3,-0.1 -1,-0.2 0.832 117.9 34.9 -90.6 -39.1 14.5 1.3 3.8 108 108 A H H > S+ 0 0 50 2,-0.2 4,-0.8 -5,-0.1 3,-0.3 0.898 114.1 56.5 -81.4 -44.7 11.5 0.6 6.0 109 109 A L H >X S+ 0 0 1 -4,-2.9 4,-1.6 1,-0.3 3,-1.2 0.909 107.1 50.2 -53.2 -46.1 8.9 0.2 3.3 110 110 A S H 3> S+ 0 0 24 -4,-0.5 4,-2.2 -5,-0.3 -1,-0.3 0.840 105.4 57.2 -62.5 -33.6 11.1 -2.6 1.7 111 111 A K H 3< S+ 0 0 113 -4,-0.7 4,-0.3 -3,-0.3 -1,-0.3 0.641 109.0 47.4 -72.0 -14.0 11.3 -4.2 5.2 112 112 A F H