==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 30-SEP-01 1J4I . COMPND 2 MOLECULE: FKBP12; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR P.LI,Y.DING,L.WANG,B.WU,C.SHU,S.LI,B.SHEN,Z.RAO . 107 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6123.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 77 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 37 34.6 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 . 2 1.9 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 . 7 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 2.8 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 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 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 1 0 1 1 0 2 0 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 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 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 41 0, 0.0 76,-2.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0-147.1 23.4 -46.5 -46.9 2 2 A V E -A 76 0A 14 74,-0.2 2,-0.4 55,-0.1 74,-0.2 -1.000 360.0-162.4-136.2 131.6 25.5 -44.3 -49.2 3 3 A Q E -A 75 0A 134 72,-2.2 72,-2.6 -2,-0.4 2,-0.4 -0.940 8.9-154.2-111.7 139.8 25.3 -44.0 -53.0 4 4 A V E +A 74 0A 40 -2,-0.4 2,-0.4 70,-0.2 70,-0.2 -0.928 13.9 177.1-117.0 134.2 28.0 -42.5 -55.0 5 5 A E E -A 73 0A 128 68,-2.3 68,-3.3 -2,-0.4 2,-0.2 -0.977 30.4-122.5-135.5 127.4 27.7 -40.7 -58.4 6 6 A T E +A 72 0A 65 -2,-0.4 66,-0.3 66,-0.2 64,-0.0 -0.400 26.4 177.4 -74.3 134.8 30.8 -39.2 -60.1 7 7 A I E S+ 0 0 86 64,-3.1 65,-0.2 1,-0.4 -1,-0.2 0.834 83.0 6.3 -95.9 -51.4 30.7 -35.5 -61.0 8 8 A S E S-A 71 0A 55 63,-2.1 63,-2.4 61,-0.0 -1,-0.4 -0.994 89.6-115.1-132.2 126.1 34.3 -35.4 -62.4 9 9 A P - 0 0 113 0, 0.0 2,-0.1 0, 0.0 63,-0.0 -0.216 24.1-145.2 -65.4 152.1 36.4 -38.6 -62.7 10 10 A G - 0 0 23 60,-0.1 59,-0.3 61,-0.0 58,-0.2 -0.189 45.6 -75.7 -97.4-165.2 39.5 -39.2 -60.7 11 11 A D - 0 0 59 57,-3.0 58,-0.1 3,-0.2 57,-0.0 0.677 55.1-136.9 -72.0 -10.2 42.6 -41.0 -61.8 12 12 A G S S+ 0 0 52 56,-0.2 -1,-0.1 2,-0.2 3,-0.1 0.580 88.4 60.9 67.9 15.1 40.8 -44.4 -61.4 13 13 A R S S+ 0 0 187 55,-0.2 2,-1.0 1,-0.2 -1,-0.1 0.577 77.4 77.4-140.6 -27.4 43.8 -46.0 -59.7 14 14 A T + 0 0 53 54,-0.2 54,-1.9 2,-0.0 -2,-0.2 -0.762 58.0 168.5 -99.1 98.8 44.8 -44.2 -56.5 15 15 A F - 0 0 95 -2,-1.0 52,-0.2 52,-0.2 49,-0.1 -0.769 40.5 -94.9-106.9 148.7 42.3 -45.3 -53.8 16 16 A P - 0 0 15 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.343 31.8-138.7 -65.7 139.8 42.7 -44.7 -50.1 17 17 A K > - 0 0 161 1,-0.1 3,-2.2 4,-0.1 33,-0.3 -0.614 43.8 -80.0 -87.5 155.0 44.3 -47.5 -47.9 18 18 A R T 3 S+ 0 0 209 1,-0.3 33,-0.2 -2,-0.2 -1,-0.1 -0.364 120.4 13.6 -55.6 133.9 42.7 -48.1 -44.5 19 19 A G T 3 S+ 0 0 38 31,-2.5 -1,-0.3 1,-0.3 32,-0.1 0.287 94.4 137.9 82.4 -10.4 43.9 -45.4 -42.1 20 20 A Q < - 0 0 49 -3,-2.2 30,-2.4 29,-0.2 2,-0.4 -0.383 61.1-108.4 -70.7 145.2 45.3 -43.2 -44.8 21 21 A T E -B 49 0A 20 86,-1.7 86,-2.5 28,-0.2 2,-0.5 -0.630 31.1-159.0 -80.1 124.1 44.7 -39.5 -44.6 22 22 A C E -BC 48 106A 0 26,-3.1 26,-1.8 -2,-0.4 2,-0.6 -0.916 1.1-157.2-102.3 127.7 42.2 -38.2 -47.2 23 23 A V E +BC 47 105A 10 82,-2.6 81,-2.1 -2,-0.5 82,-1.3 -0.930 27.1 165.1-108.1 123.9 42.3 -34.5 -48.0 24 24 A V E -BC 46 103A 0 22,-3.1 22,-2.5 -2,-0.6 2,-0.4 -0.881 38.4-144.3-138.6 161.4 39.1 -33.3 -49.4 25 25 A H E + C 0 102A 28 77,-1.6 77,-2.6 -2,-0.3 2,-0.3 -0.985 37.2 170.7-119.0 135.9 36.9 -30.3 -50.2 26 26 A Y E - C 0 101A 24 -2,-0.4 13,-1.6 75,-0.2 14,-0.9 -0.962 31.3-157.0-145.3 159.0 33.2 -30.8 -49.6 27 27 A T E -DC 38 100A 25 73,-1.6 73,-2.3 -2,-0.3 2,-0.4 -0.973 18.3-155.6-133.6 123.5 29.9 -29.1 -49.5 28 28 A G E -DC 37 99A 0 9,-2.9 8,-3.1 -2,-0.4 9,-1.2 -0.870 14.1-176.2-101.9 134.5 27.1 -30.8 -47.5 29 29 A M E -DC 35 98A 41 69,-3.1 69,-2.3 -2,-0.4 6,-0.2 -0.920 23.8-123.7-126.2 154.3 23.5 -30.1 -48.3 30 30 A L > - 0 0 36 4,-2.0 3,-2.2 -2,-0.3 67,-0.1 -0.314 50.0 -86.3 -82.4 177.7 20.2 -31.1 -46.8 31 31 A E T 3 S+ 0 0 147 65,-0.4 66,-0.1 1,-0.3 -1,-0.1 0.773 128.3 64.5 -62.1 -20.9 17.6 -32.9 -49.0 32 32 A D T 3 S- 0 0 125 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.462 118.0-113.2 -78.1 -1.0 16.2 -29.5 -50.2 33 33 A G S < S+ 0 0 45 -3,-2.2 2,-0.5 1,-0.3 -2,-0.1 0.421 71.3 139.3 85.4 2.6 19.7 -28.9 -51.8 34 34 A K - 0 0 149 1,-0.1 -4,-2.0 2,-0.0 -1,-0.3 -0.686 56.7-116.5 -84.2 125.9 20.6 -26.1 -49.5 35 35 A K E +D 29 0A 99 -2,-0.5 -6,-0.3 -6,-0.2 3,-0.1 -0.293 30.1 178.6 -57.0 136.2 24.2 -26.1 -48.2 36 36 A F E S- 0 0 42 -8,-3.1 2,-0.3 1,-0.4 -7,-0.2 0.607 71.5 -5.0-111.6 -21.9 24.6 -26.5 -44.4 37 37 A D E -D 28 0A 56 -9,-1.2 -9,-2.9 53,-0.0 -1,-0.4 -0.946 60.1-176.2-165.4 147.9 28.5 -26.4 -44.3 38 38 A S E > -D 27 0A 2 -2,-0.3 3,-0.9 -11,-0.2 4,-0.2 -0.941 26.4-150.4-153.5 132.0 31.4 -26.4 -46.8 39 39 A S G > >S+ 0 0 0 -13,-1.6 3,-1.7 -2,-0.3 5,-1.3 0.819 100.0 67.6 -69.0 -25.3 35.1 -26.5 -46.5 40 40 A R G > 5S+ 0 0 69 -14,-0.9 3,-0.8 1,-0.3 -1,-0.2 0.812 89.5 63.6 -64.7 -24.9 35.3 -24.4 -49.6 41 41 A D G < 5S+ 0 0 102 -3,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.579 107.0 43.4 -70.9 -13.9 33.8 -21.5 -47.7 42 42 A R G < 5S- 0 0 123 -3,-1.7 -1,-0.2 -4,-0.2 -2,-0.2 0.335 105.0-129.2-107.0 -3.0 36.9 -21.5 -45.5 43 43 A N T < 5S+ 0 0 147 -3,-0.8 -3,-0.2 -4,-0.5 -2,-0.1 0.831 77.8 102.0 53.9 33.0 39.4 -22.0 -48.4 44 44 A K S -B 21 0A 74 -2,-0.3 3,-2.2 -28,-0.2 5,-0.4 -0.855 42.5-113.8 -95.4 117.1 42.0 -41.0 -41.6 50 50 A L T 3 S+ 0 0 16 -30,-2.4 -31,-2.5 -2,-0.6 -30,-0.1 -0.262 97.3 8.3 -54.1 124.3 39.9 -43.5 -43.5 51 51 A G T 3 S+ 0 0 15 -33,-0.2 -1,-0.3 -32,-0.1 -33,-0.1 0.375 94.3 107.9 87.0 -4.8 38.2 -45.9 -41.0 52 52 A K S < S- 0 0 112 -3,-2.2 -2,-0.1 1,-0.0 -1,-0.1 0.352 88.1-120.9 -85.1 5.6 39.2 -44.0 -37.8 53 53 A Q S S+ 0 0 163 -4,-0.2 -3,-0.1 1,-0.1 4,-0.1 0.788 73.9 131.2 61.0 29.9 35.5 -43.0 -37.4 54 54 A E S S+ 0 0 98 -5,-0.4 2,-0.3 2,-0.1 -1,-0.1 0.656 72.4 42.6 -81.5 -20.8 36.3 -39.2 -37.6 55 55 A V S S- 0 0 22 -6,-0.2 5,-0.1 1,-0.1 -4,-0.1 -0.860 102.3 -80.2-126.0 163.7 33.5 -38.9 -40.1 56 56 A I >> - 0 0 20 -2,-0.3 4,-2.1 1,-0.1 3,-1.0 -0.082 45.3-106.6 -56.9 157.9 30.1 -40.4 -40.5 57 57 A R H 3> S+ 0 0 139 1,-0.3 4,-2.4 24,-0.2 5,-0.3 0.844 119.1 62.2 -56.9 -37.3 29.6 -43.9 -41.9 58 58 A G H 3> S+ 0 0 0 22,-2.7 4,-2.3 1,-0.2 -1,-0.3 0.866 109.2 41.0 -56.8 -39.5 28.4 -42.5 -45.2 59 59 A W H <>>S+ 0 0 9 -3,-1.0 4,-2.5 21,-0.3 5,-0.5 0.899 108.9 58.8 -73.9 -41.9 31.8 -40.9 -45.7 60 60 A E H <5S+ 0 0 26 -4,-2.1 4,-0.4 1,-0.2 -2,-0.2 0.872 120.5 29.1 -54.1 -41.6 33.8 -43.9 -44.4 61 61 A E H X5S+ 0 0 74 -4,-2.4 4,-0.7 -5,-0.2 -1,-0.2 0.851 120.4 52.3 -87.2 -37.4 32.3 -46.0 -47.1 62 62 A G H ><5S+ 0 0 0 -4,-2.3 3,-0.9 -5,-0.3 -3,-0.2 0.942 112.5 42.6 -65.8 -48.7 31.7 -43.4 -49.8 63 63 A V G ><5S+ 0 0 0 -4,-2.5 3,-1.8 1,-0.2 -1,-0.2 0.796 102.1 70.6 -70.1 -25.4 35.2 -42.0 -49.9 64 64 A A G 34 - 0 0 2 -2,-0.2 3,-2.4 -52,-0.2 36,-0.3 -0.820 40.1 -76.3-118.9 160.9 40.2 -42.1 -56.4 68 68 A V T 3 S+ 0 0 34 -54,-1.9 -57,-3.0 -2,-0.3 -54,-0.2 -0.253 119.6 21.0 -56.1 134.1 42.5 -39.1 -56.2 69 69 A G T 3 S+ 0 0 33 34,-3.2 -1,-0.3 1,-0.3 2,-0.2 0.268 93.0 130.8 89.7 -5.5 41.1 -36.2 -58.3 70 70 A Q < - 0 0 18 -3,-2.4 33,-2.7 33,-0.3 2,-0.4 -0.569 38.6-166.4 -85.3 145.8 37.5 -37.6 -58.3 71 71 A R E +AE 8 102A 67 -63,-2.4 -64,-3.1 31,-0.3 -63,-2.1 -0.996 22.1 166.4-128.7 128.2 34.6 -35.3 -57.3 72 72 A A E -AE 6 101A 0 29,-2.8 29,-3.3 -2,-0.4 2,-0.5 -0.960 39.0-115.4-146.1 160.1 31.4 -37.2 -56.6 73 73 A K E -AE 5 100A 82 -68,-3.3 -68,-2.3 -2,-0.3 2,-0.5 -0.851 27.0-163.8 -97.4 127.5 28.0 -36.8 -55.1 74 74 A L E -AE 4 99A 0 25,-3.0 25,-2.3 -2,-0.5 2,-0.6 -0.965 1.1-165.2-113.1 121.0 27.4 -38.9 -52.0 75 75 A T E -AE 3 98A 43 -72,-2.6 -72,-2.2 -2,-0.5 2,-0.4 -0.942 14.6-168.8-109.7 123.0 23.7 -39.4 -51.0 76 76 A I E -AE 2 97A 0 21,-3.3 21,-2.3 -2,-0.6 -74,-0.2 -0.957 17.6-132.8-124.6 126.1 23.6 -40.7 -47.4 77 77 A S > - 0 0 25 -76,-2.6 3,-1.9 -2,-0.4 6,-0.2 -0.310 35.4-105.9 -69.5 157.3 20.6 -42.1 -45.5 78 78 A P G > >S+ 0 0 29 0, 0.0 5,-3.2 0, 0.0 3,-1.9 0.846 119.0 58.1 -55.0 -36.8 20.1 -40.8 -42.0 79 79 A D G 3 5S+ 0 0 117 1,-0.3 -22,-0.1 3,-0.2 17,-0.1 0.605 106.2 51.0 -71.5 -13.7 21.3 -43.9 -40.3 80 80 A Y G < 5S+ 0 0 40 -3,-1.9 -22,-2.7 -79,-0.2 -21,-0.3 0.194 126.5 23.1-101.3 10.3 24.6 -43.5 -42.2 81 81 A A T < 5S- 0 0 20 -3,-1.9 -24,-0.2 -24,-0.2 15,-0.1 0.017 132.1 -29.4-137.6-113.0 24.8 -39.9 -41.0 82 82 A Y T >>5S- 0 0 89 13,-0.4 4,-2.5 1,-0.2 3,-0.7 0.318 72.1-165.9-106.0 8.7 23.1 -38.4 -37.9 83 83 A G T 34< - 0 0 21 -5,-3.2 11,-2.1 1,-0.2 12,-0.5 0.077 59.8 -18.2 48.9-146.0 20.0 -40.5 -37.5 84 84 A A T 34 S+ 0 0 64 9,-0.2 -1,-0.2 1,-0.2 -2,-0.0 0.760 137.9 52.2 -66.4 -25.3 17.1 -39.5 -35.3 85 85 A T T <4 S- 0 0 111 -3,-0.7 -1,-0.2 8,-0.1 -2,-0.2 0.852 82.0-171.5 -81.6 -33.3 19.2 -37.0 -33.3 86 86 A G < - 0 0 7 -4,-2.5 -1,-0.1 -3,-0.2 -2,-0.1 -0.317 44.5 -71.0 69.0-164.5 20.7 -35.0 -36.2 87 87 A H B >> -F 91 0B 94 4,-2.2 4,-2.5 -4,-0.1 3,-1.9 -0.950 56.7-110.5-127.1 110.5 23.3 -32.5 -35.1 88 88 A P T 34 S+ 0 0 105 0, 0.0 -2,-0.1 0, 0.0 -3,-0.0 -0.030 95.9 12.0 -41.4 129.2 21.9 -29.6 -33.1 89 89 A G T 34 S+ 0 0 88 1,-0.1 -3,-0.0 2,-0.1 0, 0.0 0.440 134.5 33.5 84.5 -2.3 22.0 -26.3 -34.9 90 90 A I T <4 S+ 0 0 68 -3,-1.9 -1,-0.1 1,-0.2 -4,-0.0 0.450 111.7 43.7-149.5 -38.8 22.9 -27.5 -38.5 91 91 A I B < S-F 87 0B 11 -4,-2.5 -4,-2.2 -6,-0.1 -1,-0.2 -0.956 72.6-141.0-124.4 118.0 21.4 -30.9 -39.3 92 92 A P > - 0 0 65 0, 0.0 3,-0.9 0, 0.0 -6,-0.1 -0.207 37.0 -80.7 -69.6 164.3 17.8 -31.7 -38.4 93 93 A P T 3 S+ 0 0 75 0, 0.0 -9,-0.2 0, 0.0 -8,-0.1 -0.269 113.4 16.9 -59.6 154.6 16.6 -35.1 -37.1 94 94 A H T 3 S+ 0 0 135 -11,-2.1 2,-0.4 1,-0.2 -10,-0.1 0.733 88.0 165.7 53.3 34.1 16.1 -37.8 -39.8 95 95 A A < - 0 0 16 -3,-0.9 2,-0.5 -12,-0.5 -13,-0.4 -0.649 32.9-150.9 -89.9 128.5 18.1 -35.9 -42.5 96 96 A T - 0 0 29 -2,-0.4 -65,-0.4 -19,-0.1 2,-0.3 -0.836 26.9-149.8 -87.2 134.4 19.3 -37.6 -45.7 97 97 A L E - E 0 76A 0 -21,-2.3 -21,-3.3 -2,-0.5 2,-0.5 -0.819 15.2-160.6-115.0 147.3 22.4 -35.7 -46.7 98 98 A V E -CE 29 75A 29 -69,-2.3 -69,-3.1 -2,-0.3 2,-0.4 -0.999 14.2-172.9-126.2 122.5 23.9 -35.0 -50.1 99 99 A F E -CE 28 74A 11 -25,-2.3 -25,-3.0 -2,-0.5 2,-0.7 -0.948 22.5-149.6-117.3 143.9 27.6 -34.1 -50.3 100 100 A D E -CE 27 73A 33 -73,-2.3 -73,-1.6 -2,-0.4 2,-0.4 -0.958 33.5-177.9-104.9 111.5 29.7 -32.9 -53.2 101 101 A V E -CE 26 72A 0 -29,-3.3 -29,-2.8 -2,-0.7 2,-0.5 -0.977 19.3-166.7-121.3 135.3 33.1 -34.3 -52.3 102 102 A E E -CE 25 71A 48 -77,-2.6 -77,-1.6 -2,-0.4 2,-1.0 -0.979 16.5-144.3-119.6 117.8 36.4 -34.0 -54.1 103 103 A L E +C 24 0A 0 -33,-2.7 -34,-3.2 -2,-0.5 -33,-0.3 -0.716 25.4 175.7 -80.5 103.9 39.3 -36.3 -53.1 104 104 A L E - 0 0 56 -81,-2.1 2,-0.3 -2,-1.0 -80,-0.2 0.832 54.8 -15.6 -83.5 -32.3 42.2 -33.9 -53.5 105 105 A K E -C 23 0A 121 -82,-1.3 -82,-2.6 -37,-0.1 2,-0.5 -0.968 50.0-134.9-169.4 151.7 45.1 -36.0 -52.2 106 106 A L E C 22 0A 25 -2,-0.3 -84,-0.2 -84,-0.2 -86,-0.0 -0.984 360.0 360.0-115.6 128.8 46.0 -39.0 -50.2 107 107 A E 0 0 102 -86,-2.5 -86,-1.7 -2,-0.5 -2,-0.0 -0.878 360.0 360.0-107.5 360.0 48.9 -38.7 -47.6