==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 09-JUN-03 1OI6 . COMPND 2 MOLECULE: PCZA361.16; . SOURCE 2 ORGANISM_SCIENTIFIC: AMYCOLATOPSIS ORIENTALIS; . AUTHOR A.B.MERKEL,J.H.NAISMITH . 404 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17051.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 259 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 128 31.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 2 0.5 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 . 32 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 47 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 2 0 2 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 2 0 8 6 0 6 2 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 2 0 0 0 2 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 63 0, 0.0 2,-0.3 0, 0.0 13,-0.0 0.000 360.0 360.0 360.0 130.9 38.5 -5.9 13.8 2 2 A Q E -A 15 0A 132 13,-2.0 13,-2.9 2,-0.0 2,-0.4 -0.820 360.0-154.2-107.6 143.2 36.7 -8.5 11.7 3 3 A A E -A 14 0A 52 -2,-0.3 2,-0.4 11,-0.2 11,-0.2 -0.947 8.4-172.6-118.4 145.2 34.4 -7.8 8.8 4 4 A R E -A 13 0A 113 9,-2.2 9,-2.8 -2,-0.4 2,-0.3 -0.997 24.1-126.1-138.8 125.4 31.5 -9.9 7.5 5 5 A K E -A 12 0A 181 -2,-0.4 7,-0.2 7,-0.2 2,-0.1 -0.560 27.3-141.8 -71.0 130.8 29.5 -9.3 4.4 6 6 A L - 0 0 15 5,-2.5 4,-0.2 2,-0.3 5,-0.1 -0.377 27.1-101.0 -87.4 175.6 25.8 -9.2 5.0 7 7 A A S S+ 0 0 39 -2,-0.1 2,-0.6 2,-0.1 91,-0.1 0.717 105.9 80.2 -73.8 -20.5 23.1 -10.6 2.7 8 8 A V S > S- 0 0 0 1,-0.1 3,-2.4 89,-0.1 -2,-0.3 -0.800 101.9-103.8 -88.0 121.2 22.3 -7.1 1.3 9 9 A D T 3 S+ 0 0 59 -2,-0.6 3,-0.1 1,-0.3 -2,-0.1 -0.173 100.8 6.8 -52.8 125.8 25.0 -6.3 -1.3 10 10 A G T 3 S+ 0 0 32 1,-0.3 2,-0.3 -4,-0.2 -1,-0.3 0.222 94.5 123.0 89.2 -17.3 27.6 -4.0 0.1 11 11 A A < - 0 0 1 -3,-2.4 -5,-2.5 -5,-0.1 2,-0.4 -0.611 43.5-166.4 -77.6 142.9 26.4 -3.9 3.7 12 12 A I E -AB 5 113A 6 101,-1.4 101,-2.5 -2,-0.3 2,-0.5 -0.993 18.4-147.2-138.9 135.4 29.1 -5.0 6.1 13 13 A E E -AB 4 112A 14 -9,-2.8 -9,-2.2 -2,-0.4 2,-0.4 -0.903 17.8-162.0-100.7 123.3 29.1 -6.0 9.8 14 14 A F E -AB 3 111A 0 97,-3.2 97,-2.6 -2,-0.5 -11,-0.2 -0.917 5.1-161.1-108.0 133.3 32.3 -5.0 11.7 15 15 A T E -A 2 0A 23 -13,-2.9 -13,-2.0 -2,-0.4 2,-0.2 -0.919 9.8-162.4-114.3 101.8 33.2 -6.6 15.0 16 16 A P - 0 0 7 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 -0.542 26.2-108.8 -76.4 150.6 35.7 -4.6 17.0 17 17 A R - 0 0 186 -2,-0.2 2,-0.6 11,-0.1 11,-0.4 -0.543 27.9-127.2 -75.5 143.1 37.7 -6.3 19.8 18 18 A V - 0 0 54 -2,-0.2 2,-0.4 9,-0.1 9,-0.2 -0.881 22.2-163.1 -92.9 119.3 36.7 -5.3 23.4 19 19 A F E -I 26 0B 115 7,-2.7 7,-2.0 -2,-0.6 2,-0.4 -0.865 10.7-173.0-101.1 137.7 39.7 -4.1 25.4 20 20 A A E +I 25 0B 75 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.977 14.4 152.1-135.1 144.4 39.2 -4.0 29.2 21 21 A D E > -I 24 0B 77 3,-2.2 3,-1.0 -2,-0.4 349,-0.0 -0.826 63.4 -71.7-149.0-170.3 41.3 -2.8 32.1 22 22 A D T 3 S+ 0 0 129 1,-0.2 236,-0.1 -2,-0.2 3,-0.1 0.698 127.8 54.1 -64.6 -22.2 40.6 -1.4 35.6 23 23 A R T 3 S- 0 0 37 1,-0.2 235,-2.1 234,-0.1 2,-0.3 0.698 118.6 -91.6 -81.0 -24.9 39.3 1.8 34.2 24 24 A G E < -IJ 21 257B 11 -3,-1.0 -3,-2.2 233,-0.2 2,-0.3 -0.973 54.3 -42.2 151.5-141.3 36.7 0.4 31.9 25 25 A L E -IJ 20 256B 73 231,-1.6 231,-3.0 -2,-0.3 2,-0.4 -0.912 36.0-162.2-137.4 155.3 36.3 -0.8 28.4 26 26 A L E +IJ 19 255B 51 -7,-2.0 -7,-2.7 -2,-0.3 2,-0.3 -0.990 10.6 170.1-145.7 130.1 37.3 0.4 24.9 27 27 A I E - J 0 254B 8 227,-2.3 227,-2.9 -2,-0.4 -9,-0.1 -0.963 26.0-144.7-129.2 158.8 36.1 -0.4 21.4 28 28 A L - 0 0 30 -11,-0.4 225,-0.2 -2,-0.3 -11,-0.1 -0.887 18.9-175.2-117.2 89.8 37.0 1.3 18.1 29 29 A P S S+ 0 0 1 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.810 71.7 36.5 -65.2 -35.3 33.7 1.0 16.2 30 30 A Y + 0 0 0 222,-0.2 222,-2.3 44,-0.1 2,-0.4 -0.990 67.3 174.6-116.6 127.0 35.0 2.5 12.9 31 31 A Q B > -K 251 0B 46 -2,-0.4 4,-2.4 220,-0.2 220,-0.2 -0.971 24.7-147.1-136.5 119.8 38.6 1.7 11.8 32 32 A E H > S+ 0 0 74 218,-2.0 4,-3.0 -2,-0.4 5,-0.2 0.833 94.8 53.4 -58.8 -43.3 39.8 2.9 8.4 33 33 A E H > S+ 0 0 162 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.949 113.8 41.3 -62.6 -46.3 42.2 0.0 7.6 34 34 A A H > S+ 0 0 14 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.885 116.5 51.2 -63.0 -41.8 39.5 -2.6 8.2 35 35 A F H X S+ 0 0 1 -4,-2.4 4,-3.1 2,-0.2 5,-0.5 0.941 109.0 48.5 -62.2 -48.1 36.9 -0.5 6.4 36 36 A V H X S+ 0 0 53 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.921 111.1 52.0 -60.0 -40.7 39.1 0.0 3.3 37 37 A E H < S+ 0 0 170 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.913 118.7 36.0 -61.3 -43.1 39.9 -3.7 3.1 38 38 A A H < S+ 0 0 43 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.867 130.2 28.4 -80.6 -37.3 36.2 -4.6 3.3 39 39 A H H < S- 0 0 45 -4,-3.1 -3,-0.2 2,-0.2 -2,-0.2 0.744 99.6-120.4 -97.0 -31.3 34.6 -1.8 1.3 40 40 A G S < S+ 0 0 55 -4,-2.3 -4,-0.2 -5,-0.5 161,-0.1 0.277 85.1 34.3 104.0 -6.7 37.4 -0.9 -1.1 41 41 A G S S- 0 0 2 -6,-0.3 -2,-0.2 159,-0.1 -1,-0.2 -0.943 93.1 -76.7-162.9 171.6 37.8 2.8 -0.1 42 42 A P - 0 0 19 0, 0.0 3,-0.1 0, 0.0 208,-0.1 -0.236 59.3 -77.0 -75.4 167.9 37.6 4.9 3.0 43 43 A L - 0 0 4 206,-0.3 3,-0.1 1,-0.1 206,-0.1 -0.208 56.1 -92.9 -59.4 149.8 34.4 6.1 4.7 44 44 A F - 0 0 1 1,-0.1 205,-0.3 -3,-0.1 2,-0.2 -0.205 51.3 -86.3 -49.1 152.8 32.4 8.9 3.3 45 45 A R - 0 0 75 153,-0.4 2,-0.6 91,-0.1 -1,-0.1 -0.468 52.4-116.0 -58.6 131.8 33.1 12.4 4.5 46 46 A V + 0 0 5 201,-0.3 200,-0.2 1,-0.2 90,-0.2 -0.708 39.2 172.0 -85.2 116.4 30.9 12.8 7.6 47 47 A A - 0 0 6 88,-2.5 188,-1.9 -2,-0.6 2,-0.3 0.693 67.9 -4.1 -89.4 -29.2 28.3 15.5 7.2 48 48 A Q E -CD 135 234A 13 87,-1.1 87,-2.6 186,-0.2 -1,-0.3 -0.973 58.4-144.8-163.3 146.6 26.3 14.8 10.4 49 49 A T E -C 134 0A 10 184,-2.2 2,-0.4 -2,-0.3 85,-0.2 -0.881 13.5-150.9-118.2 160.7 26.2 12.4 13.4 50 50 A I E -C 133 0A 25 83,-2.0 83,-2.2 -2,-0.3 2,-0.5 -0.992 13.1-170.4-128.9 139.8 23.2 11.1 15.3 51 51 A H E +CE 132 230A 4 179,-2.8 179,-2.4 -2,-0.4 2,-0.5 -0.968 21.2 179.8-122.8 106.2 22.7 10.0 18.9 52 52 A S E -CE 131 229A 6 79,-2.6 79,-2.5 -2,-0.5 2,-0.4 -0.946 10.1-165.0-112.9 129.6 19.3 8.4 19.1 53 53 A M E -CE 130 228A 26 175,-2.8 175,-1.8 -2,-0.5 2,-0.4 -0.946 11.8-173.3-115.5 138.4 17.9 6.9 22.3 54 54 A S E -CE 129 227A 2 75,-2.1 75,-2.1 -2,-0.4 173,-0.2 -0.974 22.9-122.3-133.9 144.5 14.9 4.6 22.4 55 55 A K > - 0 0 95 171,-2.1 3,-2.1 -2,-0.4 69,-0.3 -0.428 53.2 -79.4 -69.6 157.0 12.6 2.9 24.8 56 56 A R T 3 S+ 0 0 98 1,-0.3 69,-0.2 -2,-0.1 -1,-0.1 -0.283 119.1 24.6 -59.7 135.7 12.3 -0.9 24.7 57 57 A G T 3 S+ 0 0 2 67,-2.9 108,-1.8 1,-0.3 -1,-0.3 0.330 83.7 140.3 87.1 -5.1 10.0 -2.0 21.9 58 58 A V B < -q 165 0C 0 -3,-2.1 66,-2.4 106,-0.2 2,-0.5 -0.481 34.1-162.8 -65.1 137.2 10.5 1.1 19.8 59 59 A V E -R 123 0D 4 106,-2.2 2,-0.5 64,-0.2 108,-0.4 -0.993 5.1-171.1-121.3 118.8 10.7 0.2 16.1 60 60 A R E -R 122 0D 26 62,-2.2 62,-2.1 -2,-0.5 2,-0.2 -0.947 33.1 -42.7-110.4 130.4 12.2 2.9 13.9 61 61 A G E - 0 0 2 -2,-0.5 88,-0.5 1,-0.3 60,-0.2 -0.719 16.9-136.6 126.2-175.6 12.0 2.4 10.1 62 62 A I E + 0 0 0 58,-0.4 85,-2.1 86,-0.3 2,-0.4 0.436 64.2 170.0 -80.7 130.7 12.1 1.4 7.4 63 63 A H E +RS 120 146D 32 57,-2.9 57,-2.0 83,-0.2 2,-0.3 -0.870 7.4 159.1-111.9 139.5 13.9 4.7 6.6 64 64 A Y E - S 0 145D 3 81,-2.0 81,-2.3 -2,-0.4 2,-0.4 -0.965 33.2-120.1-147.9 163.1 15.7 5.7 3.4 65 65 A T E - S 0 144D 7 53,-0.3 6,-0.2 -2,-0.3 79,-0.2 -0.888 38.0-101.3-104.5 138.5 16.8 8.8 1.6 66 66 A V > - 0 0 51 77,-2.7 4,-2.6 -2,-0.4 119,-0.1 -0.284 51.5-112.6 -53.0 133.8 15.5 9.8 -1.8 67 67 A T T 4 S+ 0 0 20 2,-0.3 120,-0.4 3,-0.1 124,-0.1 -0.981 90.5 61.0-130.4 119.6 18.3 8.9 -4.2 68 68 A P T 4 S+ 0 0 87 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.628 117.9 27.6 -64.0 157.4 19.8 11.1 -5.5 69 69 A P T 4 S+ 0 0 40 0, 0.0 -2,-0.3 0, 0.0 -3,-0.1 -0.940 98.3 167.8 -78.9 -28.2 21.0 12.6 -3.3 70 70 A G < - 0 0 3 -4,-2.6 2,-0.3 73,-0.1 -4,-0.1 0.180 27.1-122.8 73.7 165.0 21.1 9.5 -1.1 71 71 A T - 0 0 10 -6,-0.2 46,-0.6 44,-0.1 2,-0.3 -0.979 10.1-157.4-144.2 133.9 22.8 8.8 2.2 72 72 A A - 0 0 0 -2,-0.3 64,-2.2 44,-0.2 2,-0.3 -0.815 22.2-165.7-101.5 153.2 25.3 6.2 3.3 73 73 A K E -FG 114 135A 21 41,-2.1 41,-2.8 -2,-0.3 2,-0.4 -0.951 22.6-156.4-140.8 157.6 25.5 5.5 7.0 74 74 A Y E +FG 113 134A 6 60,-2.1 60,-2.3 -2,-0.3 2,-0.4 -0.986 29.2 178.7-136.6 119.7 27.7 3.8 9.6 75 75 A V E +FG 112 133A 0 37,-2.6 37,-2.7 -2,-0.4 2,-0.3 -0.938 15.6 166.7-131.2 144.4 26.0 2.7 12.8 76 76 A Y E -FG 111 132A 15 56,-2.0 56,-3.0 -2,-0.4 2,-0.7 -0.974 39.4-108.1-147.3 163.1 26.6 1.0 16.1 77 77 A C E - G 0 131A 4 33,-0.6 54,-0.2 -2,-0.3 3,-0.1 -0.836 28.5-178.6 -96.3 108.6 24.8 0.6 19.4 78 78 A A E S+ 0 0 3 52,-1.6 2,-0.3 -2,-0.7 53,-0.1 0.549 71.4 11.6 -85.9 -8.3 26.5 2.7 22.1 79 79 A R E S+ G 0 130A 52 51,-1.1 51,-2.1 203,-0.0 -1,-0.2 -0.946 113.9 3.4-165.3 144.1 24.1 1.6 25.0 80 80 A G S S- 0 0 6 -2,-0.3 2,-0.3 49,-0.2 26,-0.2 -0.480 89.6 -64.4 79.0-146.8 21.5 -1.0 25.4 81 81 A K + 0 0 69 45,-0.2 44,-2.9 -2,-0.2 45,-0.9 -0.984 46.3 178.4-152.8 131.7 20.6 -3.6 22.8 82 82 A A E -TU 104 124D 0 22,-2.6 22,-3.1 -2,-0.3 2,-0.7 -0.977 30.0-135.9-135.0 152.0 19.2 -3.4 19.3 83 83 A M E -TU 103 123D 38 40,-2.4 40,-1.8 -2,-0.3 2,-0.4 -0.944 32.9-157.7 -99.9 108.1 18.2 -5.6 16.4 84 84 A D E -TU 102 122D 3 18,-2.8 18,-2.5 -2,-0.7 2,-0.4 -0.745 7.8-163.5 -91.4 135.3 19.6 -3.6 13.5 85 85 A I E -TU 101 121D 0 36,-3.0 36,-2.3 -2,-0.4 2,-0.5 -0.976 11.9-165.9-130.0 127.8 18.0 -4.4 10.1 86 86 A V E -TU 100 120D 2 14,-2.4 14,-2.1 -2,-0.4 2,-0.4 -0.960 10.2-167.4-110.1 133.1 19.2 -3.6 6.6 87 87 A I E -TU 99 119D 0 32,-2.4 32,-2.9 -2,-0.5 2,-1.2 -0.978 19.4-134.4-123.9 123.4 16.7 -3.9 3.7 88 88 A D + 0 0 0 10,-3.2 9,-3.0 -2,-0.4 10,-0.1 -0.650 38.4 156.4 -84.0 101.5 17.7 -3.9 0.1 89 89 A I + 0 0 0 -2,-1.2 2,-0.8 28,-0.3 -1,-0.2 0.205 29.7 122.6-105.6 13.1 15.3 -1.5 -1.6 90 90 A R > - 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