==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 20-NOV-11 3UQI . COMPND 2 MOLECULE: FKBP-TYPE PEPTIDYL-PROLYL CIS-TRANS ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AEDES AEGYPTI; . AUTHOR R.SREEKANTH,K.Q.SAW,H.S.YOON . 108 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6003.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 83 76.9 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 34.3 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 . 14 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 8.3 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 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 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 M 0 0 172 0, 0.0 77,-0.3 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 127.9 6.3 17.1 9.6 2 2 A G + 0 0 13 1,-0.2 76,-2.8 75,-0.1 2,-0.4 0.906 360.0 0.7 -55.2 -54.9 5.7 13.7 11.2 3 3 A V E -A 77 0A 10 74,-0.2 2,-0.4 55,-0.1 74,-0.2 -0.997 61.6-162.7-135.6 138.2 7.0 11.6 8.4 4 4 A Q E -A 76 0A 98 72,-1.8 72,-2.9 -2,-0.4 2,-0.6 -0.986 8.7-155.0-119.5 136.8 8.5 12.5 5.0 5 5 A V E -A 75 0A 31 -2,-0.4 2,-0.5 70,-0.2 70,-0.2 -0.949 11.0-174.5-113.2 112.4 8.7 9.9 2.2 6 6 A V E -A 74 0A 77 68,-2.8 68,-3.0 -2,-0.6 2,-0.2 -0.942 25.3-123.1-112.6 125.4 11.4 10.5 -0.3 7 7 A T E +A 73 0A 78 -2,-0.5 66,-0.3 66,-0.2 3,-0.1 -0.466 32.2 171.1 -74.8 126.6 11.5 8.2 -3.3 8 8 A L E S+ 0 0 87 64,-2.9 2,-0.3 1,-0.4 65,-0.2 0.687 81.7 5.9 -88.0 -41.5 14.7 6.2 -4.1 9 9 A A E S-A 72 0A 46 63,-2.3 63,-2.4 0, 0.0 -1,-0.4 -0.972 85.2-110.9-146.9 135.5 13.0 4.0 -6.8 10 10 A A - 0 0 73 -2,-0.3 2,-0.1 61,-0.2 57,-0.0 -0.294 26.5-149.1 -69.2 149.2 9.5 4.4 -8.2 11 11 A G - 0 0 17 60,-0.1 59,-0.2 61,-0.0 58,-0.2 -0.202 43.6 -80.3 -97.1-162.2 6.8 1.7 -7.5 12 12 A D - 0 0 77 57,-2.2 58,-0.1 3,-0.2 4,-0.1 0.576 50.7-137.4 -83.1 -2.4 3.9 0.7 -9.8 13 13 A E S S+ 0 0 143 56,-0.2 3,-0.1 2,-0.2 -1,-0.1 0.806 88.4 72.9 50.9 33.5 1.9 3.8 -8.7 14 14 A A S S+ 0 0 73 1,-0.2 2,-0.8 55,-0.1 -1,-0.1 0.561 78.9 60.7-134.3 -53.0 -1.1 1.6 -8.5 15 15 A T + 0 0 61 54,-0.2 54,-1.9 2,-0.0 -1,-0.2 -0.859 59.0 168.4-101.5 107.2 -1.0 -0.8 -5.6 16 16 A Y - 0 0 90 -2,-0.8 2,-0.5 52,-0.2 52,-0.2 -0.898 39.1-113.6-118.5 139.7 -0.9 1.0 -2.2 17 17 A P - 0 0 2 0, 0.0 2,-0.1 0, 0.0 50,-0.1 -0.624 38.2-157.8 -75.0 129.0 -1.3 -0.7 1.1 18 18 A K > - 0 0 141 -2,-0.5 3,-2.5 1,-0.2 33,-0.3 -0.449 34.9 -65.1-101.4 171.7 -4.5 0.6 2.7 19 19 A A T 3 S+ 0 0 87 1,-0.3 33,-0.2 -2,-0.1 -1,-0.2 -0.245 124.9 17.5 -52.1 132.7 -5.7 0.6 6.3 20 20 A G T 3 S+ 0 0 53 31,-3.0 2,-0.3 1,-0.3 -1,-0.3 0.454 101.2 115.4 79.7 2.8 -6.1 -2.9 7.5 21 21 A Q < - 0 0 55 -3,-2.5 30,-2.9 30,-0.1 2,-0.4 -0.736 68.9-113.6 -99.9 150.8 -4.1 -4.5 4.7 22 22 A V E -B 50 0A 22 86,-2.5 86,-2.6 -2,-0.3 2,-0.4 -0.696 25.6-160.1 -83.8 132.8 -0.8 -6.3 5.2 23 23 A A E -BC 49 107A 0 26,-2.8 26,-2.1 -2,-0.4 2,-0.5 -0.942 2.7-156.0-109.0 136.4 2.4 -4.7 3.9 24 24 A V E +BC 48 106A 2 82,-2.6 81,-2.9 -2,-0.4 82,-1.5 -0.978 28.2 163.2-114.0 122.5 5.5 -6.8 3.3 25 25 A V E -BC 47 104A 0 22,-2.7 22,-2.9 -2,-0.5 2,-0.4 -0.908 38.9-138.1-134.7 157.7 8.7 -4.8 3.3 26 26 A H E + C 0 103A 36 77,-2.0 77,-2.7 -2,-0.3 2,-0.3 -0.938 37.9 172.1-105.7 148.3 12.5 -4.8 3.5 27 27 A Y E - C 0 102A 12 -2,-0.4 13,-1.9 75,-0.2 14,-1.2 -0.997 30.9-162.0-151.1 157.1 13.9 -2.1 5.6 28 28 A T E -DC 39 101A 32 73,-1.5 73,-2.5 -2,-0.3 2,-0.5 -0.982 19.9-157.9-136.9 123.1 17.1 -0.7 7.3 29 29 A G E -DC 38 100A 0 9,-3.2 8,-1.8 -2,-0.4 9,-1.1 -0.912 12.0-179.0-103.1 140.9 16.7 1.9 10.1 30 30 A T E -DC 36 99A 37 69,-2.8 69,-2.6 -2,-0.5 6,-0.2 -0.935 22.2-127.5-135.4 151.7 19.4 4.3 11.1 31 31 A L > - 0 0 24 4,-2.5 3,-2.4 -2,-0.3 67,-0.1 -0.399 44.4 -92.2 -82.7 174.5 19.8 7.0 13.7 32 32 A A T 3 S+ 0 0 96 65,-0.4 66,-0.1 1,-0.3 -1,-0.1 0.768 127.5 55.0 -64.5 -25.9 20.8 10.5 12.8 33 33 A D T 3 S- 0 0 131 2,-0.1 -1,-0.3 1,-0.0 0, 0.0 0.324 123.6-103.6 -89.5 5.8 24.5 9.6 13.4 34 34 A G S < S+ 0 0 49 -3,-2.4 2,-0.2 1,-0.3 -2,-0.1 0.319 70.2 149.2 96.4 -6.6 24.2 6.8 11.0 35 35 A K - 0 0 125 -5,-0.1 -4,-2.5 1,-0.1 2,-0.6 -0.403 45.1-132.8 -65.0 129.6 24.0 4.0 13.5 36 36 A V E +D 30 0A 71 -6,-0.2 -6,-0.3 -2,-0.2 3,-0.1 -0.733 29.2 173.0 -86.0 117.9 22.0 1.1 12.2 37 37 A F E + 0 0 34 -8,-1.8 2,-0.3 -2,-0.6 -1,-0.2 0.608 66.5 2.2 -96.5 -18.9 19.5 -0.1 14.9 38 38 A D E +D 29 0A 55 -9,-1.1 -9,-3.2 53,-0.0 -1,-0.3 -0.937 58.1 174.5-162.6 144.2 17.5 -2.6 12.9 39 39 A S E > -D 28 0A 9 -2,-0.3 4,-1.4 -11,-0.2 -11,-0.2 -0.838 22.7-165.3-153.8 129.0 17.5 -4.1 9.4 40 40 A S H >>S+ 0 0 0 -13,-1.9 4,-1.4 -2,-0.3 5,-1.2 0.761 96.6 62.6 -77.1 -22.5 15.4 -6.8 7.8 41 41 A R H 45S+ 0 0 67 -14,-1.2 -1,-0.2 2,-0.2 -13,-0.1 0.930 102.4 48.4 -66.0 -42.9 18.0 -6.9 5.0 42 42 A T H 45S+ 0 0 124 1,-0.2 -2,-0.2 2,-0.1 -1,-0.2 0.936 113.5 46.6 -60.6 -45.8 20.7 -7.9 7.4 43 43 A R H <5S- 0 0 132 -4,-1.4 -1,-0.2 2,-0.1 -2,-0.2 0.743 108.5-135.5 -65.5 -27.6 18.5 -10.7 8.8 44 44 A G T <5 + 0 0 57 -4,-1.4 -3,-0.2 1,-0.2 -2,-0.1 0.566 68.0 98.9 85.1 14.3 17.7 -11.6 5.2 45 45 A K S -B 22 0A 18 -2,-0.3 3,-1.7 -28,-0.2 5,-0.5 -0.826 41.1-120.1 -97.6 118.4 -0.9 -4.6 9.2 51 51 A V T 3 S+ 0 0 5 -30,-2.9 -31,-3.0 -2,-0.6 -30,-0.1 -0.306 91.6 12.3 -60.3 132.4 -1.2 -1.0 8.1 52 52 A G T 3 S+ 0 0 54 -33,-0.2 -1,-0.2 -32,-0.1 -33,-0.1 0.451 95.5 106.2 87.6 2.1 -2.9 1.3 10.6 53 53 A R S < S- 0 0 175 -3,-1.7 -2,-0.1 8,-0.0 -1,-0.0 0.503 87.7-117.4 -94.9 0.4 -2.9 -1.1 13.5 54 54 A G S S+ 0 0 58 -4,-0.2 4,-0.1 3,-0.1 -3,-0.1 0.730 76.4 128.6 68.7 21.8 -0.2 0.5 15.6 55 55 A E S S+ 0 0 102 -5,-0.5 2,-0.3 2,-0.1 -4,-0.1 0.566 77.4 28.8 -75.8 -13.6 2.1 -2.6 15.2 56 56 A V S S- 0 0 25 -6,-0.1 5,-0.1 1,-0.1 26,-0.0 -0.825 109.2 -66.5-136.5 174.0 4.8 -0.2 14.1 57 57 A I >> - 0 0 19 -2,-0.3 4,-2.0 1,-0.1 3,-1.3 -0.216 50.3-108.3 -65.2 158.3 5.7 3.4 14.8 58 58 A R H 3> S+ 0 0 141 24,-0.3 4,-2.6 1,-0.3 5,-0.3 0.866 117.2 62.0 -58.7 -35.7 3.3 6.1 13.5 59 59 A G H 3> S+ 0 0 0 22,-2.6 4,-1.7 1,-0.2 -1,-0.3 0.809 107.2 46.3 -62.5 -29.7 5.7 7.2 10.8 60 60 A W H <>>S+ 0 0 8 -3,-1.3 4,-2.5 21,-0.3 5,-0.5 0.908 109.2 52.0 -76.5 -45.7 5.5 3.7 9.3 61 61 A D H X5S+ 0 0 23 -4,-2.0 4,-0.5 1,-0.2 -2,-0.2 0.913 123.2 31.9 -56.2 -41.7 1.7 3.4 9.5 62 62 A E H <5S+ 0 0 74 -4,-2.6 4,-0.3 -5,-0.2 -1,-0.2 0.810 123.0 46.7 -83.1 -34.6 1.4 6.7 7.6 63 63 A G H ><5S+ 0 0 0 -4,-1.7 3,-1.4 -5,-0.3 4,-0.3 0.901 109.3 49.6 -78.2 -45.8 4.6 6.5 5.5 64 64 A V H ><5S+ 0 0 0 -4,-2.5 3,-1.9 1,-0.3 -1,-0.2 0.861 102.9 64.2 -65.0 -32.6 4.3 3.0 4.1 65 65 A A T 3< - 0 0 1 -2,-0.3 3,-2.6 -52,-0.2 36,-0.3 -0.746 43.3 -74.6-108.9 159.9 3.3 1.6 -4.0 69 69 A V T 3 S+ 0 0 35 -54,-1.9 -57,-2.2 -2,-0.3 36,-0.2 -0.285 120.7 20.7 -59.0 133.2 4.5 -1.9 -4.7 70 70 A G T 3 S+ 0 0 35 34,-3.0 -1,-0.3 1,-0.3 2,-0.1 0.163 93.2 132.8 93.0 -14.1 8.0 -2.0 -5.9 71 71 A Q < - 0 0 17 -3,-2.6 33,-2.5 33,-0.1 2,-0.4 -0.403 41.2-160.1 -71.9 142.3 8.8 1.5 -4.5 72 72 A R E +AE 9 103A 93 -63,-2.4 -64,-2.9 31,-0.2 -63,-2.3 -0.988 24.7 162.5-116.8 132.8 11.9 2.1 -2.5 73 73 A A E -AE 7 102A 0 29,-2.5 29,-3.0 -2,-0.4 2,-0.6 -0.994 41.6-119.2-147.7 156.7 11.8 5.2 -0.2 74 74 A K E -AE 6 101A 92 -68,-3.0 -68,-2.8 -2,-0.3 2,-0.7 -0.867 26.0-157.4 -97.3 124.6 13.5 6.8 2.6 75 75 A L E -AE 5 100A 0 25,-2.9 25,-2.4 -2,-0.6 2,-0.7 -0.929 4.4-163.8-101.6 111.4 11.0 7.4 5.5 76 76 A V E -AE 4 99A 36 -72,-2.9 -72,-1.8 -2,-0.7 2,-0.6 -0.875 9.3-166.3-102.6 112.0 12.2 10.1 7.8 77 77 A C E -AE 3 98A 0 21,-3.1 21,-2.4 -2,-0.7 -74,-0.2 -0.889 10.7-143.2-110.0 113.3 10.3 9.9 11.1 78 78 A S > - 0 0 28 -76,-2.8 3,-1.8 -2,-0.6 6,-0.2 -0.241 35.4 -99.9 -65.8 163.4 10.4 12.7 13.5 79 79 A P G > >S+ 0 0 27 0, 0.0 5,-2.2 0, 0.0 3,-2.0 0.889 123.9 58.3 -60.0 -34.2 10.4 11.8 17.2 80 80 A D G 3 5S+ 0 0 146 1,-0.3 -22,-0.1 3,-0.1 -78,-0.1 0.746 110.5 45.4 -61.9 -26.5 6.7 12.4 17.6 81 81 A Y G < 5S+ 0 0 50 -3,-1.8 -22,-2.6 -79,-0.3 -21,-0.3 0.132 126.0 26.3 -98.3 7.3 6.2 9.8 14.8 82 82 A A T < 5S- 0 0 21 -3,-2.0 -24,-0.3 -24,-0.2 15,-0.1 0.018 128.5 -29.5-128.6 -99.4 8.6 7.3 16.3 83 83 A Y T >>5S- 0 0 91 13,-0.4 4,-1.9 1,-0.2 3,-0.6 0.330 73.0-155.2-107.5 -1.5 9.7 6.8 19.9 84 84 A G T 34< - 0 0 18 -5,-2.2 11,-2.1 1,-0.2 12,-0.6 0.003 57.1 -33.8 64.4-162.0 9.4 10.4 21.3 85 85 A S T 34 S+ 0 0 85 9,-0.3 -1,-0.2 1,-0.2 -5,-0.0 0.743 135.8 64.7 -67.5 -19.4 11.4 11.7 24.3 86 86 A R T <4 S- 0 0 218 -3,-0.6 -1,-0.2 8,-0.2 -2,-0.2 0.858 79.9-176.4 -73.3 -37.9 11.2 8.1 25.8 87 87 A G < - 0 0 8 -4,-1.9 -1,-0.1 -3,-0.4 -2,-0.1 -0.353 39.7 -80.0 70.7-163.1 13.2 6.3 23.2 88 88 A H B >> -F 92 0B 90 4,-3.9 4,-2.7 -2,-0.0 3,-2.3 -0.776 47.7-121.0-139.2 92.2 13.6 2.5 23.4 89 89 A P T 34 S+ 0 0 118 0, 0.0 -2,-0.1 0, 0.0 -3,-0.0 -0.058 94.7 10.8 -48.0 131.4 16.3 1.5 26.0 90 90 A G T 34 S+ 0 0 89 1,-0.1 0, 0.0 2,-0.0 0, 0.0 0.360 138.2 41.5 85.6 -3.4 19.1 -0.6 24.4 91 91 A V T <4 S+ 0 0 73 -3,-2.3 -1,-0.1 1,-0.3 -4,-0.0 0.531 115.6 24.6-131.7 -59.9 17.8 0.2 20.9 92 92 A I B < -F 88 0B 7 -4,-2.7 -4,-3.9 -6,-0.1 -1,-0.3 -0.983 67.3-136.8-123.8 134.9 16.7 3.8 20.4 93 93 A P > - 0 0 58 0, 0.0 3,-0.8 0, 0.0 -6,-0.1 -0.184 41.7 -77.6 -79.3 164.3 17.8 7.0 22.3 94 94 A P T 3 S+ 0 0 90 0, 0.0 -9,-0.3 0, 0.0 -8,-0.2 -0.297 110.0 8.6 -60.4 147.3 15.4 9.8 23.4 95 95 A N T 3 S+ 0 0 102 -11,-2.1 2,-0.5 1,-0.2 -10,-0.2 0.800 89.0 167.5 55.9 37.3 14.1 12.4 20.9 96 96 A A < - 0 0 14 -3,-0.8 2,-0.5 -12,-0.6 -13,-0.4 -0.698 35.1-144.8 -93.4 125.2 15.6 10.4 17.9 97 97 A T - 0 0 56 -2,-0.5 2,-0.5 -19,-0.1 -65,-0.4 -0.767 26.4-152.3 -76.5 127.3 14.7 11.1 14.3 98 98 A L E - E 0 77A 0 -21,-2.4 -21,-3.1 -2,-0.5 2,-0.5 -0.901 9.2-158.7-108.7 135.5 14.7 7.7 12.6 99 99 A T E -CE 30 76A 33 -69,-2.6 -69,-2.8 -2,-0.5 2,-0.5 -0.935 8.8-171.0-111.6 128.4 15.4 7.1 8.9 100 100 A F E -CE 29 75A 9 -25,-2.4 -25,-2.9 -2,-0.5 2,-0.8 -0.974 18.3-152.0-120.8 129.2 14.3 4.0 7.2 101 101 A D E -CE 28 74A 40 -73,-2.5 -73,-1.5 -2,-0.5 2,-0.4 -0.864 34.7-178.4 -90.9 110.3 15.2 2.8 3.8 102 102 A V E -CE 27 73A 0 -29,-3.0 -29,-2.5 -2,-0.8 2,-0.5 -0.925 24.1-165.4-119.0 137.4 12.1 0.8 2.9 103 103 A E E -CE 26 72A 65 -77,-2.7 -77,-2.0 -2,-0.4 2,-0.7 -0.989 18.7-140.8-117.6 126.9 11.2 -1.3 -0.1 104 104 A L E +C 25 0A 0 -33,-2.5 -34,-3.0 -2,-0.5 -79,-0.2 -0.789 25.5 173.2 -88.1 114.3 7.5 -2.3 -0.4 105 105 A L E - 0 0 52 -81,-2.9 2,-0.3 -2,-0.7 -80,-0.2 0.822 56.1 -14.5 -87.9 -43.0 7.5 -5.8 -1.7 106 106 A R E -C 24 0A 115 -82,-1.5 -82,-2.6 -37,-0.1 2,-0.4 -0.985 47.5-137.0-160.3 155.1 3.8 -6.8 -1.6 107 107 A V E C 23 0A 33 -2,-0.3 -84,-0.2 -84,-0.2 -91,-0.0 -0.961 360.0 360.0-118.1 139.6 0.4 -6.0 -0.2 108 108 A E 0 0 120 -86,-2.6 -86,-2.5 -2,-0.4 -2,-0.0 -0.938 360.0 360.0-131.8 360.0 -1.8 -8.8 1.1