==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 20-FEB-12 4DT4 . COMPND 2 MOLECULE: FKBP-TYPE 16 KDA PEPTIDYL-PROLYL CIS-TRANS ISOMER . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR E.M.QUISTGAARD,P.NORDLUND,C.LOEW . 160 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10862.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 97 60.6 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 . 47 29.4 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 1.2 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-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 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 5.6 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+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 . 0 0 1 1 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 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 -10 A H 0 0 186 0, 0.0 3,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 127.5 7.3 -13.4 -25.7 2 -9 A S + 0 0 129 1,-0.1 0, 0.0 2,-0.1 0, 0.0 0.152 360.0 95.7-116.5 19.6 4.9 -15.0 -23.2 3 -8 A S S S- 0 0 92 2,-0.1 -1,-0.1 1,-0.0 3,-0.1 0.708 90.2-119.3 -92.5 -19.9 5.9 -13.1 -20.2 4 -7 A G + 0 0 67 1,-0.3 2,-0.2 -3,-0.2 -2,-0.1 0.544 62.6 158.4 80.2 10.1 3.3 -10.2 -19.9 5 -6 A L - 0 0 125 1,-0.0 -1,-0.3 0, 0.0 -2,-0.1 -0.498 20.4-172.3 -69.6 134.9 6.6 -8.1 -20.3 6 -5 A V - 0 0 120 -2,-0.2 2,-0.0 -3,-0.1 3,-0.0 -0.994 30.4-108.2-132.1 131.5 5.9 -4.6 -21.6 7 -4 A P - 0 0 123 0, 0.0 2,-0.4 0, 0.0 0, 0.0 -0.395 44.9-109.5 -54.4 136.4 8.4 -2.0 -22.7 8 -3 A R - 0 0 134 1,-0.2 5,-0.0 2,-0.0 0, 0.0 -0.583 25.3-158.4 -75.2 130.9 8.5 0.7 -20.0 9 -2 A G + 0 0 74 -2,-0.4 -1,-0.2 -3,-0.0 2,-0.1 0.890 64.7 71.5 -74.0 -44.5 7.0 4.0 -21.2 10 -1 A S S S- 0 0 32 2,-0.2 4,-0.1 1,-0.1 -2,-0.0 -0.302 78.0-126.7 -77.2 163.0 8.6 6.4 -18.8 11 0 A H S S+ 0 0 167 2,-0.1 2,-0.3 -2,-0.1 -1,-0.1 0.716 97.2 39.3 -75.5 -22.3 12.2 7.7 -18.5 12 1 A M S S- 0 0 83 1,-0.1 -2,-0.2 142,-0.0 143,-0.1 -0.785 110.3 -69.4-122.5 167.6 12.4 6.6 -14.8 13 2 A S - 0 0 21 -2,-0.3 141,-0.2 1,-0.1 -1,-0.1 -0.268 36.1-152.4 -60.1 142.1 11.0 3.6 -13.0 14 3 A E S S+ 0 0 87 -4,-0.1 54,-0.5 1,-0.1 2,-0.3 0.645 80.1 26.5 -92.3 -18.9 7.2 3.7 -12.8 15 4 A S S S- 0 0 26 52,-0.2 52,-0.2 139,-0.0 2,-0.2 -0.960 103.2 -80.1-139.4 159.2 7.1 1.7 -9.6 16 5 A V - 0 0 3 50,-2.5 49,-2.6 47,-0.4 2,-0.2 -0.422 49.8-164.4 -66.3 130.2 9.6 1.3 -6.7 17 6 A Q > - 0 0 92 -2,-0.2 3,-1.8 47,-0.2 33,-0.2 -0.552 38.0 -89.9-109.5 173.3 12.3 -1.2 -7.5 18 7 A S T 3 S+ 0 0 73 1,-0.3 -2,-0.1 -2,-0.2 46,-0.0 0.664 126.5 30.0 -60.6 -22.3 14.9 -3.0 -5.3 19 8 A N T 3 S+ 0 0 113 32,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.102 89.8 136.7-123.9 21.1 17.4 -0.1 -5.7 20 9 A S < - 0 0 1 -3,-1.8 30,-2.7 29,-0.1 2,-0.5 -0.340 49.9-137.8 -69.5 149.3 15.2 2.9 -6.1 21 10 A A E -A 49 0A 6 28,-0.2 134,-3.5 -2,-0.1 2,-0.5 -0.934 30.0-165.7 -95.2 126.1 15.7 6.3 -4.5 22 11 A V E -AB 48 154A 0 26,-2.8 26,-3.1 -2,-0.5 2,-0.5 -0.967 17.8-149.1-126.6 120.5 12.2 7.4 -3.4 23 12 A L E +AB 47 153A 44 130,-2.5 129,-3.1 -2,-0.5 130,-1.5 -0.796 36.5 170.1 -81.4 127.1 11.1 10.8 -2.3 24 13 A V E -AB 46 151A 0 22,-2.7 22,-2.6 -2,-0.5 2,-0.4 -0.934 40.5-137.7-135.0 156.9 8.3 10.4 0.2 25 14 A H E + B 0 150A 71 125,-2.1 125,-2.8 -2,-0.3 2,-0.3 -0.933 41.6 169.0 -97.7 143.2 6.2 12.1 2.8 26 15 A F E - B 0 149A 21 -2,-0.4 13,-2.5 123,-0.2 14,-0.4 -0.997 31.2-160.5-152.0 157.0 5.8 10.0 5.9 27 16 A T E -CB 38 148A 19 121,-2.2 121,-2.1 -2,-0.3 2,-0.5 -0.996 11.5-162.5-129.0 138.6 4.6 9.8 9.5 28 17 A L E -CB 37 147A 6 9,-2.8 8,-2.7 -2,-0.4 9,-1.5 -0.988 14.1-175.3-125.2 115.9 5.8 7.2 11.9 29 18 A K E -CB 35 146A 83 117,-2.9 117,-2.7 -2,-0.5 6,-0.2 -0.840 16.6-133.1-112.2 154.5 3.7 6.7 15.0 30 19 A L E > - B 0 145A 30 4,-2.1 3,-2.5 -2,-0.3 115,-0.1 -0.509 40.1 -92.1 -96.6 169.2 4.2 4.6 18.2 31 20 A D T 3 S+ 0 0 128 113,-0.5 114,-0.1 1,-0.3 -1,-0.0 0.767 124.7 58.9 -54.2 -28.7 1.6 2.3 19.9 32 21 A D T 3 S- 0 0 120 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.488 120.3-106.9 -81.3 -0.4 0.5 5.2 22.1 33 22 A G S < S+ 0 0 45 -3,-2.5 2,-0.2 1,-0.3 -2,-0.1 0.451 73.7 138.6 90.1 0.2 -0.4 7.3 19.1 34 23 A T - 0 0 70 1,-0.1 -4,-2.1 -5,-0.0 2,-0.6 -0.485 56.3-118.1 -80.1 149.8 2.5 9.7 19.4 35 24 A T E +C 29 0A 73 -6,-0.2 -6,-0.3 -2,-0.2 3,-0.1 -0.780 28.7 178.8 -85.6 112.4 4.4 10.8 16.4 36 25 A A E S- 0 0 31 -8,-2.7 2,-0.3 -2,-0.6 -7,-0.2 0.858 72.1 -2.7 -78.6 -39.0 8.1 9.8 16.5 37 26 A E E +C 28 0A 91 -9,-1.5 -9,-2.8 4,-0.0 -1,-0.3 -0.992 64.3 173.2-154.9 142.3 9.0 11.3 13.1 38 27 A S E > -C 27 0A 4 -2,-0.3 4,-2.1 -11,-0.2 -11,-0.2 -0.971 36.7-136.0-150.5 142.6 7.2 13.1 10.3 39 28 A T H >>S+ 0 0 5 -13,-2.5 4,-1.4 -2,-0.3 5,-1.0 0.856 111.8 58.7 -65.7 -31.7 8.2 14.8 7.1 40 29 A R H 45S+ 0 0 199 -14,-0.4 3,-0.3 2,-0.2 -1,-0.2 0.921 107.8 45.8 -53.9 -44.9 5.8 17.6 8.2 41 30 A N H 45S+ 0 0 132 1,-0.3 -2,-0.2 2,-0.1 -1,-0.2 0.854 111.5 51.8 -70.9 -39.1 7.8 18.0 11.4 42 31 A N H <5S- 0 0 69 -4,-2.1 -1,-0.3 2,-0.2 -2,-0.2 0.752 108.3-125.8 -71.0 -22.2 11.1 18.0 9.5 43 32 A G T <5S+ 0 0 63 -4,-1.4 -3,-0.2 -3,-0.3 -2,-0.1 0.398 79.0 47.6 94.1 -5.7 9.9 20.7 7.1 44 33 A K S -A 21 0A 111 -2,-0.6 3,-0.5 -28,-0.2 5,-0.4 -0.906 5.3-152.7-102.0 118.2 16.9 4.6 -0.7 50 39 A L T 3 + 0 0 2 -30,-2.7 -33,-0.1 -2,-0.6 7,-0.0 -0.578 69.8 30.9 -83.0 152.6 16.2 0.8 -1.1 51 40 A G T 3 S+ 0 0 39 -2,-0.2 -1,-0.2 4,-0.1 -32,-0.1 0.444 94.5 82.0 84.9 12.6 18.9 -1.8 -1.5 52 41 A D S < S- 0 0 87 -3,-0.5 -2,-0.1 3,-0.0 -33,-0.1 0.098 102.1-105.7-130.0 21.0 21.8 -0.3 0.6 53 42 A A S S+ 0 0 97 2,-0.1 -3,-0.1 1,-0.1 4,-0.1 0.696 90.5 115.7 61.8 20.6 20.7 -1.4 4.2 54 43 A S S S+ 0 0 74 -5,-0.4 2,-0.3 2,-0.1 -4,-0.1 0.713 76.3 44.6 -83.9 -20.3 19.6 2.1 5.1 55 44 A L S S- 0 0 25 -6,-0.3 -2,-0.1 -7,-0.0 -4,-0.1 -0.884 97.9-102.5-115.6 151.4 16.0 0.9 5.4 56 45 A S > - 0 0 31 -2,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.365 28.4-119.1 -70.0 154.3 14.8 -2.2 7.1 57 46 A E H > S+ 0 0 153 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.865 115.2 58.3 -59.6 -34.7 13.9 -5.1 4.9 58 47 A G H > S+ 0 0 16 22,-0.7 4,-1.1 2,-0.2 -1,-0.2 0.910 108.5 43.9 -63.0 -39.5 10.3 -4.9 6.3 59 48 A L H >> S+ 0 0 8 21,-0.5 4,-1.2 1,-0.2 3,-0.6 0.940 112.2 53.3 -67.3 -47.3 10.0 -1.2 5.2 60 49 A E H >X S+ 0 0 23 -4,-2.7 4,-2.2 1,-0.2 3,-0.8 0.914 103.5 56.8 -55.7 -40.3 11.5 -2.0 1.8 61 50 A Q H 3< S+ 0 0 127 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.854 108.1 47.1 -63.5 -29.2 9.0 -4.8 1.3 62 51 A H H << S+ 0 0 76 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.671 112.7 49.8 -83.8 -15.0 6.1 -2.4 1.8 63 52 A L H X< S+ 0 0 0 -4,-1.2 3,-2.2 -3,-0.8 -47,-0.4 0.813 85.8 102.7 -91.2 -30.5 7.7 0.2 -0.6 64 53 A L T 3< S+ 0 0 61 -4,-2.2 -47,-0.2 1,-0.3 3,-0.1 -0.214 90.2 14.5 -58.2 132.4 8.4 -2.3 -3.5 65 54 A G T 3 S+ 0 0 44 -49,-2.6 -1,-0.3 1,-0.3 2,-0.1 0.327 90.6 135.5 90.6 -17.0 5.8 -1.9 -6.3 66 55 A L < - 0 0 25 -3,-2.2 -50,-2.5 -51,-0.1 -1,-0.3 -0.430 40.8-149.2 -64.4 143.6 4.4 1.5 -5.2 67 56 A K > - 0 0 100 -52,-0.2 3,-2.3 -2,-0.1 84,-0.3 -0.746 35.0 -74.8-104.9 164.1 3.8 4.1 -7.8 68 57 A V T 3 S+ 0 0 86 -54,-0.5 84,-0.2 -2,-0.3 3,-0.1 -0.367 122.4 26.3 -54.1 131.6 4.0 7.9 -7.6 69 58 A G T 3 S+ 0 0 46 82,-2.7 -1,-0.3 1,-0.4 2,-0.2 0.205 90.0 130.5 93.9 -11.1 0.8 9.1 -5.8 70 59 A D < - 0 0 64 -3,-2.3 81,-2.5 81,-0.1 2,-0.4 -0.525 39.9-162.6 -74.4 142.2 0.3 5.9 -3.9 71 60 A K E -D 150 0A 154 79,-0.2 2,-0.4 -2,-0.2 79,-0.2 -0.968 8.4-175.1-119.9 139.2 -0.3 6.2 -0.1 72 61 A T E -D 149 0A 31 77,-2.7 77,-3.0 -2,-0.4 2,-0.4 -0.988 11.5-167.2-135.5 144.3 0.2 3.2 2.2 73 62 A T E +D 148 0A 84 -2,-0.4 2,-0.3 75,-0.2 75,-0.2 -0.999 27.0 142.0-125.4 131.2 -0.4 2.8 5.9 74 63 A F E -D 147 0A 20 73,-1.9 73,-3.2 -2,-0.4 2,-0.3 -0.980 38.5-125.0-163.8 161.2 1.0 -0.3 7.7 75 64 A S E -D 146 0A 69 -2,-0.3 2,-0.4 71,-0.2 71,-0.2 -0.878 16.5-161.6-115.2 147.6 2.5 -1.4 11.0 76 65 A L E -D 145 0A 10 69,-2.6 69,-2.5 -2,-0.3 -2,-0.0 -0.992 13.1-138.5-127.7 135.3 5.8 -3.3 11.6 77 66 A E >> - 0 0 114 -2,-0.4 3,-1.4 67,-0.2 4,-1.1 -0.437 42.6 -92.7 -81.4 163.8 6.9 -5.2 14.7 78 67 A P G >4>S+ 0 0 17 0, 0.0 5,-2.7 0, 0.0 3,-0.6 0.832 121.8 60.6 -50.5 -40.7 10.5 -4.7 15.8 79 68 A D G 345S+ 0 0 151 1,-0.3 -21,-0.1 3,-0.1 5,-0.1 0.849 116.4 34.2 -61.4 -27.3 12.0 -7.6 14.0 80 69 A A G <45S+ 0 0 37 -3,-1.4 -22,-0.7 -23,-0.1 -21,-0.5 0.524 128.1 39.6 -97.5 -10.5 10.9 -6.0 10.6 81 70 A A T <<5S- 0 0 9 -4,-1.1 -23,-0.2 -3,-0.6 -22,-0.1 0.522 130.7 -29.5-107.0-114.6 11.4 -2.5 11.8 82 71 A F T 5S- 0 0 65 61,-0.4 56,-0.2 58,-0.3 -3,-0.1 0.333 87.5-121.7-103.8 17.9 14.3 -1.2 13.9 83 72 A G < - 0 0 22 -5,-2.7 59,-2.8 -6,-0.2 -1,-0.3 -0.074 36.6 -60.3 70.0 171.9 15.0 -4.4 15.9 84 73 A V - 0 0 92 57,-0.3 54,-0.1 58,-0.1 2,-0.1 -0.632 62.3 -95.0 -84.0 156.8 15.0 -5.1 19.5 85 74 A P - 0 0 70 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.457 37.1-144.6 -75.6 148.0 17.3 -3.2 21.8 86 75 A S > - 0 0 35 -2,-0.1 3,-1.8 1,-0.1 51,-0.1 -0.929 14.9-142.5-116.3 136.4 20.6 -4.9 22.7 87 76 A P G > S+ 0 0 106 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.686 99.7 71.9 -63.5 -18.0 22.5 -4.7 26.0 88 77 A D G 3 S+ 0 0 126 1,-0.3 0, 0.0 3,-0.0 0, 0.0 0.671 89.2 60.2 -71.4 -20.4 25.7 -4.6 24.0 89 78 A L G < S+ 0 0 63 -3,-1.8 47,-3.1 2,-0.1 2,-0.6 0.319 81.6 95.9 -94.5 9.9 24.9 -1.1 22.8 90 79 A I E < +E 135 0B 30 -3,-1.3 2,-0.3 45,-0.2 45,-0.2 -0.880 60.8 179.5 -94.0 125.2 24.8 0.2 26.4 91 80 A Q E -E 134 0B 88 43,-2.9 43,-3.0 -2,-0.6 2,-0.4 -0.911 24.5-125.6-137.8 158.3 28.3 1.6 27.0 92 81 A Y E +E 133 0B 159 -2,-0.3 2,-0.3 41,-0.2 41,-0.2 -0.872 23.0 178.6-112.9 130.8 30.3 3.3 29.8 93 82 A F E -E 132 0B 40 39,-2.8 39,-3.0 -2,-0.4 2,-0.4 -0.874 29.0-117.5-124.3 151.8 32.1 6.6 29.6 94 83 A S E > -E 131 0B 14 -2,-0.3 3,-2.0 37,-0.2 4,-0.4 -0.759 26.3-122.6 -82.3 143.2 34.1 8.6 32.2 95 84 A R G > S+ 0 0 96 35,-2.7 3,-1.7 -2,-0.4 -1,-0.1 0.843 111.6 63.3 -51.3 -35.9 32.8 12.0 33.1 96 85 A R G > S+ 0 0 167 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.732 87.1 70.9 -65.9 -20.5 36.1 13.5 32.0 97 86 A E G < S+ 0 0 120 -3,-2.0 3,-0.3 1,-0.3 -1,-0.3 0.640 94.7 56.6 -69.2 -15.6 35.5 12.3 28.3 98 87 A F G X> + 0 0 14 -3,-1.7 3,-1.7 -4,-0.4 4,-1.2 0.330 69.0 120.5 -96.2 8.0 32.8 15.0 28.2 99 88 A M T <4 S+ 0 0 156 -3,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.774 89.5 21.2 -39.2 -43.1 35.3 17.8 29.1 100 89 A D T 34 S+ 0 0 163 -3,-0.3 -1,-0.3 -4,-0.1 -2,-0.1 0.306 115.0 69.6-108.5 2.9 34.5 19.6 25.7 101 90 A A T <4 S- 0 0 66 -3,-1.7 -2,-0.2 1,-0.2 10,-0.1 0.592 105.2 -86.8 -99.5 -13.7 31.2 18.2 24.8 102 91 A G < - 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