==== 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 22-APR-06 2DMM . COMPND 2 MOLECULE: PROTEIN DISULFIDE-ISOMERASE A3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.TOCHIO,S.KOSHIBA,M.INOUE,T.KIGAWA,S.YOKOYAMA,RIKEN . 142 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8473.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 67 47.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 5.6 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 . 13 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 15.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.7 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 2 0 0 0 0 0 1 1 0 0 0 0 0 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 . 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 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 0 127 0, 0.0 2,-0.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-170.8 -10.5 -39.4 -2.4 2 2 A S + 0 0 132 0, 0.0 2,-0.3 0, 0.0 0, 0.0 -0.804 360.0 84.5-115.5 89.5 -10.3 -37.1 0.7 3 3 A S + 0 0 122 -2,-0.7 2,-0.0 1,-0.0 0, 0.0 -0.978 27.5 120.8-171.5 168.0 -9.3 -33.6 -0.5 4 4 A G - 0 0 73 -2,-0.3 2,-0.9 1,-0.0 3,-0.1 0.141 38.9-138.5 127.2 116.6 -10.6 -30.3 -1.8 5 5 A S - 0 0 125 1,-0.2 -1,-0.0 -2,-0.0 0, 0.0 -0.811 12.6-170.8-104.2 94.9 -10.5 -26.7 -0.5 6 6 A S + 0 0 124 -2,-0.9 -1,-0.2 1,-0.1 -2,-0.0 0.909 27.9 167.5 -47.4 -50.0 -13.9 -25.1 -1.1 7 7 A G - 0 0 56 -3,-0.1 2,-0.3 1,-0.1 -1,-0.1 -0.234 31.3-102.2 66.3-157.0 -12.4 -21.7 -0.1 8 8 A F + 0 0 153 0, 0.0 2,-0.3 0, 0.0 105,-0.2 -0.866 40.9 155.0-170.4 133.1 -14.3 -18.5 -0.7 9 9 A D + 0 0 109 -2,-0.3 0, 0.0 103,-0.1 0, 0.0 -0.824 9.1 149.6-166.2 122.0 -14.2 -15.6 -3.2 10 10 A G S S- 0 0 55 -2,-0.3 3,-0.3 0, 0.0 -1,-0.0 -0.136 72.8 -90.1-149.9 46.0 -16.9 -13.2 -4.4 11 11 A N - 0 0 72 1,-0.2 2,-1.2 27,-0.0 27,-0.1 0.904 51.3-158.0 43.8 52.4 -15.2 -9.9 -5.4 12 12 A L + 0 0 60 81,-0.1 82,-0.3 2,-0.0 2,-0.3 -0.448 43.7 112.8 -64.1 95.2 -15.6 -8.7 -1.8 13 13 A K - 0 0 65 -2,-1.2 2,-0.3 -3,-0.3 79,-0.0 -0.983 39.6-171.1-160.1 163.3 -15.4 -4.9 -2.4 14 14 A R + 0 0 171 -2,-0.3 2,-0.3 77,-0.0 -2,-0.0 -0.938 10.3 162.2-163.6 138.4 -17.4 -1.7 -2.4 15 15 A Y - 0 0 65 -2,-0.3 3,-0.1 1,-0.1 -2,-0.0 -0.990 24.5-165.9-157.7 152.0 -16.9 1.9 -3.4 16 16 A L S S+ 0 0 142 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.720 79.5 46.8-108.6 -35.4 -18.9 5.1 -4.1 17 17 A K + 0 0 95 75,-0.0 2,-0.3 17,-0.0 74,-0.2 -0.788 61.6 173.2-110.6 154.3 -16.4 7.2 -5.9 18 18 A S - 0 0 43 -2,-0.3 72,-0.1 72,-0.2 15,-0.1 -0.974 24.2-125.9-159.7 143.9 -14.0 6.3 -8.8 19 19 A E - 0 0 83 -2,-0.3 16,-0.4 1,-0.1 2,-0.1 -0.486 40.4 -88.2 -90.0 161.6 -11.5 8.1 -11.1 20 20 A P - 0 0 87 0, 0.0 -1,-0.1 0, 0.0 14,-0.0 -0.408 46.3-104.8 -69.7 141.5 -11.4 8.0 -14.9 21 21 A I - 0 0 85 -2,-0.1 2,-0.1 1,-0.1 11,-0.1 -0.469 37.3-116.2 -69.9 132.2 -9.5 5.2 -16.6 22 22 A P - 0 0 41 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 -0.403 10.7-131.1 -69.7 142.0 -6.2 6.3 -18.1 23 23 A E S S- 0 0 205 1,-0.3 2,-0.3 -2,-0.1 -2,-0.0 0.829 90.6 -5.6 -61.3 -32.4 -5.7 6.0 -21.8 24 24 A S - 0 0 79 2,-0.0 -1,-0.3 0, 0.0 2,-0.2 -0.900 51.2-157.1-166.3 134.0 -2.4 4.3 -21.2 25 25 A N + 0 0 37 -2,-0.3 2,-2.0 -3,-0.2 -2,-0.0 -0.413 33.6 152.6-110.7 54.8 -0.2 3.5 -18.2 26 26 A D + 0 0 158 -2,-0.2 -1,-0.1 4,-0.1 4,-0.1 -0.350 46.5 93.9 -81.4 58.1 3.2 3.1 -20.0 27 27 A G S S- 0 0 46 -2,-2.0 3,-0.1 2,-0.1 -2,-0.1 -0.639 91.1 -85.9-133.6-168.5 5.1 4.1 -16.8 28 28 A P S S+ 0 0 38 0, 0.0 2,-0.5 0, 0.0 54,-0.2 0.935 112.1 39.4 -69.8 -48.8 6.9 2.7 -13.8 29 29 A V S S- 0 0 11 42,-0.1 54,-0.3 52,-0.1 2,-0.2 -0.912 85.6-127.8-109.8 127.6 3.8 2.5 -11.5 30 30 A K E -a 83 0A 82 52,-2.2 54,-2.6 -2,-0.5 2,-0.7 -0.511 22.6-124.6 -73.1 134.8 0.5 1.3 -12.9 31 31 A V E -a 84 0A 32 -2,-0.2 2,-0.6 52,-0.2 54,-0.2 -0.715 28.1-170.4 -84.6 113.2 -2.5 3.6 -12.2 32 32 A V - 0 0 0 52,-3.3 2,-0.3 -2,-0.7 54,-0.2 -0.915 3.9-174.4-109.4 117.9 -5.2 1.7 -10.4 33 33 A V > - 0 0 4 -2,-0.6 3,-1.4 52,-0.1 4,-0.3 -0.805 42.5-106.1-110.6 152.0 -8.6 3.4 -10.0 34 34 A A G > S+ 0 0 3 -2,-0.3 3,-0.8 1,-0.3 4,-0.5 0.800 122.9 58.7 -41.0 -34.0 -11.7 2.2 -8.1 35 35 A E G 3 S+ 0 0 113 -16,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.924 122.3 21.5 -64.5 -45.8 -13.1 1.6 -11.5 36 36 A N G <> S+ 0 0 21 -3,-1.4 4,-1.4 1,-0.1 5,-0.4 -0.120 95.4 108.8-114.1 34.5 -10.3 -0.8 -12.5 37 37 A F H <>>S+ 0 0 5 -3,-0.8 4,-2.6 -4,-0.3 5,-1.0 0.970 81.0 43.0 -73.6 -57.0 -9.3 -1.7 -8.9 38 38 A D H 45S+ 0 0 61 -4,-0.5 -1,-0.2 1,-0.2 -2,-0.1 0.541 113.0 60.0 -67.0 -4.8 -10.6 -5.3 -8.8 39 39 A E H 45S+ 0 0 141 4,-0.0 -1,-0.2 2,-0.0 -2,-0.2 0.861 123.2 14.0 -89.5 -42.9 -9.1 -5.6 -12.3 40 40 A I H <5S+ 0 0 15 -4,-1.4 -2,-0.2 -3,-0.4 -3,-0.2 0.834 134.5 42.1 -98.9 -46.4 -5.5 -4.8 -11.5 41 41 A V T <5S+ 0 0 0 -4,-2.6 2,-0.5 -5,-0.4 -3,-0.2 0.988 104.7 65.7 -65.0 -62.1 -5.4 -5.1 -7.7 42 42 A N < + 0 0 27 -5,-1.0 2,-0.2 2,-0.1 -1,-0.1 -0.511 67.6 124.8 -67.8 114.0 -7.6 -8.2 -7.3 43 43 A N - 0 0 11 -2,-0.5 3,-0.3 65,-0.3 5,-0.1 -0.585 38.7-171.7-175.2 106.0 -5.7 -11.1 -8.9 44 44 A E S S+ 0 0 85 1,-0.2 3,-0.1 65,-0.2 65,-0.1 0.410 86.5 70.6 -81.4 2.7 -4.7 -14.5 -7.4 45 45 A N S S+ 0 0 139 1,-0.3 2,-0.3 64,-0.1 -1,-0.2 0.881 109.8 13.9 -84.8 -43.5 -2.6 -15.1 -10.5 46 46 A K S S- 0 0 74 -3,-0.3 -1,-0.3 62,-0.1 34,-0.1 -0.968 82.5-106.2-135.3 150.6 0.1 -12.6 -9.8 47 47 A D E -b 80 0A 0 32,-0.6 34,-1.2 -2,-0.3 2,-0.3 -0.428 37.0-174.7 -74.4 148.3 1.2 -10.5 -6.8 48 48 A V E -bC 81 107A 0 59,-2.2 59,-3.0 32,-0.2 2,-0.5 -0.999 17.5-147.7-146.9 144.4 0.4 -6.8 -6.7 49 49 A L E -bC 82 106A 1 32,-2.1 34,-2.3 -2,-0.3 2,-0.5 -0.953 12.1-160.9-117.9 119.2 1.2 -3.9 -4.4 50 50 A I E -bC 83 105A 0 55,-0.6 55,-3.1 -2,-0.5 2,-0.6 -0.848 2.7-166.4-101.5 129.8 -1.2 -1.0 -4.0 51 51 A E E -bC 84 104A 5 32,-1.2 34,-1.9 -2,-0.5 2,-0.4 -0.938 6.3-156.4-119.5 111.4 -0.0 2.4 -2.7 52 52 A F E +bC 85 103A 0 51,-2.6 51,-2.2 -2,-0.6 2,-0.2 -0.718 25.4 156.8 -88.6 130.7 -2.7 4.9 -1.6 53 53 A Y - 0 0 33 32,-1.0 35,-0.5 -2,-0.4 34,-0.5 -0.752 32.4-123.0-138.6-175.1 -1.6 8.5 -1.6 54 54 A A - 0 0 0 -2,-0.2 7,-0.2 32,-0.1 6,-0.2 -0.996 5.6-149.5-142.4 133.7 -3.1 12.1 -1.7 55 55 A P S S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 6,-0.0 0.757 104.5 49.2 -69.7 -25.4 -2.4 15.0 -4.1 56 56 A W S S+ 0 0 144 4,-0.0 2,-0.1 5,-0.0 -2,-0.0 0.764 92.6 93.1 -84.5 -28.1 -3.1 17.5 -1.4 57 57 A C > - 0 0 25 1,-0.1 4,-0.9 2,-0.1 -3,-0.1 -0.425 58.5-162.0 -68.7 138.5 -0.9 15.8 1.1 58 58 A G H > S+ 0 0 55 2,-0.2 4,-1.8 3,-0.1 -1,-0.1 0.818 88.9 52.0 -89.9 -35.1 2.7 17.1 1.3 59 59 A H H 4 S+ 0 0 102 1,-0.2 -1,-0.1 2,-0.2 -2,-0.1 0.776 113.9 45.8 -71.6 -26.8 4.3 14.1 3.0 60 60 A C H >> S+ 0 0 3 -6,-0.2 3,-1.1 2,-0.2 4,-0.8 0.843 108.7 54.6 -83.4 -37.3 2.8 11.8 0.4 61 61 A K H >< S+ 0 0 111 -4,-0.9 3,-1.4 1,-0.3 -2,-0.2 0.920 100.7 58.6 -62.4 -45.4 3.8 13.9 -2.6 62 62 A N T 3< S+ 0 0 129 -4,-1.8 -1,-0.3 1,-0.3 4,-0.2 0.608 105.9 53.4 -60.9 -9.5 7.4 14.0 -1.6 63 63 A L T X> S+ 0 0 8 -3,-1.1 4,-2.5 2,-0.1 3,-1.0 0.671 79.3 92.7 -97.3 -22.5 7.2 10.2 -1.8 64 64 A E H S+ 0 0 71 0, 0.0 4,-1.2 0, 0.0 -1,-0.3 0.747 113.5 59.2 -69.7 -24.6 9.3 9.8 -6.7 66 66 A K H <4 S+ 0 0 84 -3,-1.0 4,-0.5 -4,-0.2 -2,-0.2 0.774 115.5 33.9 -75.3 -27.0 10.3 7.6 -3.8 67 67 A Y H X S+ 0 0 2 -4,-2.5 4,-1.2 -3,-0.4 -3,-0.2 0.819 108.0 66.1 -94.8 -39.7 7.6 5.1 -4.8 68 68 A K H >X S+ 0 0 86 -4,-2.8 3,-1.8 -5,-0.4 4,-1.1 0.937 96.6 56.3 -46.2 -59.5 7.7 5.5 -8.5 69 69 A E H 3X S+ 0 0 71 -4,-1.2 4,-3.0 1,-0.3 3,-0.4 0.901 98.6 60.5 -38.8 -60.2 11.3 4.1 -8.8 70 70 A L H 3> S+ 0 0 0 -4,-0.5 4,-3.0 1,-0.2 -1,-0.3 0.835 101.8 56.9 -38.4 -42.0 10.2 0.9 -7.0 71 71 A G H << S+ 0 0 7 -3,-1.8 -1,-0.2 -4,-1.2 11,-0.2 0.968 114.2 33.7 -56.9 -58.7 7.8 0.4 -9.9 72 72 A E H < S+ 0 0 81 -4,-1.1 3,-0.3 -3,-0.4 -1,-0.2 0.720 117.2 59.8 -70.5 -21.0 10.4 0.5 -12.7 73 73 A K H >< S+ 0 0 108 -4,-3.0 3,-0.9 -5,-0.3 -2,-0.2 0.924 105.3 44.6 -72.6 -46.3 12.8 -1.2 -10.3 74 74 A L G >< S+ 0 0 19 -4,-3.0 3,-2.7 -5,-0.3 -1,-0.2 0.411 80.9 109.1 -78.3 3.1 10.7 -4.3 -9.7 75 75 A S G 3 + 0 0 74 1,-0.3 -1,-0.2 -3,-0.3 -2,-0.1 0.759 67.1 68.5 -50.3 -25.0 10.2 -4.3 -13.5 76 76 A K G < S+ 0 0 179 -3,-0.9 -1,-0.3 -4,-0.1 -2,-0.1 0.293 83.7 87.3 -79.1 11.6 12.4 -7.4 -13.4 77 77 A D < - 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0 0 62 -2,-0.3 -57,-0.1 -74,-0.2 -3,-0.1 -0.066 36.9-120.7 -47.5 148.1 -13.2 5.3 -2.6 92 92 A V - 0 0 21 1,-0.1 6,-0.1 6,-0.1 -1,-0.1 -0.795 20.8-134.2-100.2 137.8 -11.3 2.3 -1.3 93 93 A P - 0 0 2 0, 0.0 -80,-0.2 0, 0.0 -1,-0.1 0.208 42.4 -36.7 -69.7-163.8 -12.8 -1.3 -1.4 94 94 A S S S+ 0 0 67 -82,-0.3 3,-0.1 1,-0.2 -79,-0.0 -0.874 112.8 1.3-128.3 160.9 -12.6 -3.8 1.4 95 95 A P S S+ 0 0 62 0, 0.0 -1,-0.2 0, 0.0 -82,-0.1 -0.985 106.6 103.2 -69.7 -6.4 -11.4 -5.1 3.6 96 96 A Y - 0 0 15 1,-0.1 2,-0.4 2,-0.0 -4,-0.1 0.003 55.7-170.4 -34.4 121.1 -8.9 -2.4 2.4 97 97 A E - 0 0 111 -3,-0.1 2,-0.4 0, 0.0 -1,-0.1 -0.985 15.1-177.1-127.6 131.9 -9.2 0.4 4.9 98 98 A V + 0 0 21 -2,-0.4 3,-0.1 1,-0.1 -6,-0.1 -0.901 22.9 144.2-131.9 104.7 -7.6 3.8 4.7 99 99 A R S S+ 0 0 224 -2,-0.4 2,-0.4 1,-0.3 -1,-0.1 0.766 72.0 31.4-104.9 -39.6 -8.0 6.3 7.6 100 100 A G S S- 0 0 50 2,-0.1 -1,-0.3 0, 0.0 0, 0.0 -0.983 89.4 -97.8-128.2 132.5 -4.7 8.1 7.6 101 101 A F S S+ 0 0 74 -2,-0.4 2,-0.2 -3,-0.1 -48,-0.1 -0.675 94.6 48.4-100.0 154.2 -2.5 8.9 4.7 102 102 A P S S- 0 0 33 0, 0.0 2,-0.4 0, 0.0 -49,-0.2 0.550 74.8-179.9 -69.8 159.9 -0.2 8.0 3.3 103 103 A T E -C 52 0A 5 -51,-2.2 -51,-2.6 -2,-0.2 2,-0.4 -0.881 6.0-173.2-135.0 103.0 -1.6 4.5 3.2 104 104 A I E +C 51 0A 13 -2,-0.4 14,-0.5 14,-0.3 2,-0.3 -0.804 9.7 175.1 -98.8 134.5 0.4 1.7 1.6 105 105 A Y E -C 50 0A 21 -55,-3.1 -55,-0.6 -2,-0.4 2,-0.4 -0.865 19.7-141.3-132.8 166.6 -1.1 -1.8 1.1 106 106 A F E -CD 49 116A 1 10,-3.3 10,-1.7 -2,-0.3 -57,-0.2 -0.996 4.0-151.2-135.0 132.3 -0.1 -5.1 -0.6 107 107 A S E -C 48 0A 0 -59,-3.0 -59,-2.2 -2,-0.4 5,-0.1 -0.812 22.9-166.4-105.8 94.8 -2.3 -7.5 -2.5 108 108 A P > - 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