==== 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 17-APR-03 1OFN . 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) . 16851.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 64.4 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 . 3 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 1 1 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 64 0, 0.0 2,-0.3 0, 0.0 13,-0.0 0.000 360.0 360.0 360.0 132.9 38.4 -5.9 13.8 2 2 A Q E -A 15 0A 147 13,-2.0 13,-2.9 2,-0.0 2,-0.4 -0.863 360.0-154.5-109.1 143.7 36.6 -8.6 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 8.9-173.8-117.2 143.0 34.3 -7.8 8.7 4 4 A R E -A 13 0A 114 9,-2.3 9,-2.9 -2,-0.4 2,-0.3 -0.998 24.4-126.1-136.9 124.7 31.4 -9.9 7.4 5 5 A K E -A 12 0A 179 -2,-0.4 7,-0.2 7,-0.2 2,-0.1 -0.558 27.9-140.4 -69.6 132.3 29.4 -9.2 4.3 6 6 A L - 0 0 15 5,-2.6 4,-0.2 2,-0.3 5,-0.1 -0.370 26.3-100.8 -89.1 173.1 25.7 -9.1 4.9 7 7 A A S S+ 0 0 38 -2,-0.1 2,-0.6 2,-0.1 91,-0.1 0.733 105.7 80.1 -70.5 -20.9 23.0 -10.5 2.6 8 8 A V S > S- 0 0 0 1,-0.1 3,-2.3 89,-0.1 -2,-0.3 -0.776 101.9-103.9 -87.9 121.8 22.3 -7.0 1.3 9 9 A D T 3 S+ 0 0 59 -2,-0.6 3,-0.1 1,-0.3 -2,-0.1 -0.155 101.6 7.3 -52.1 123.4 24.9 -6.2 -1.4 10 10 A G T 3 S+ 0 0 31 1,-0.3 2,-0.3 -4,-0.2 -1,-0.3 0.184 94.6 122.8 92.8 -21.5 27.5 -3.9 0.0 11 11 A A < - 0 0 1 -3,-2.3 -5,-2.6 -5,-0.1 2,-0.4 -0.589 43.3-166.2 -74.7 141.5 26.3 -3.8 3.6 12 12 A I E -AB 5 113A 8 101,-1.3 101,-2.5 -2,-0.3 2,-0.5 -0.989 18.3-147.1-137.4 138.5 29.0 -4.9 6.1 13 13 A E E -AB 4 112A 12 -9,-2.9 -9,-2.3 -2,-0.4 2,-0.4 -0.911 17.5-163.1-102.8 124.2 29.1 -5.9 9.7 14 14 A F E -AB 3 111A 0 97,-3.1 97,-2.6 -2,-0.5 -11,-0.2 -0.917 4.8-162.1-111.6 133.6 32.2 -5.0 11.6 15 15 A T E -A 2 0A 25 -13,-2.9 -13,-2.0 -2,-0.4 2,-0.2 -0.915 10.5-160.3-116.6 105.0 33.1 -6.6 14.9 16 16 A P - 0 0 7 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 -0.521 25.0-108.0 -79.8 152.9 35.6 -4.7 17.0 17 17 A R - 0 0 169 -2,-0.2 2,-0.6 11,-0.1 11,-0.4 -0.571 28.8-129.9 -76.6 141.5 37.6 -6.2 19.7 18 18 A V - 0 0 56 -2,-0.2 2,-0.4 9,-0.1 9,-0.2 -0.863 19.8-160.7 -93.3 120.1 36.6 -5.2 23.2 19 19 A F E -I 26 0B 103 7,-2.7 7,-2.0 -2,-0.6 2,-0.3 -0.848 13.5-174.0 -99.4 135.3 39.6 -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 -0.971 15.6 150.1-134.8 144.5 39.0 -4.2 29.1 21 21 A D E > -I 24 0B 76 3,-2.3 3,-0.9 -2,-0.3 349,-0.0 -0.847 63.8 -73.3-152.2-171.0 40.9 -3.1 32.2 22 22 A D T 3 S+ 0 0 136 -2,-0.2 236,-0.1 1,-0.2 3,-0.1 0.690 127.5 55.6 -68.5 -15.3 40.1 -1.9 35.7 23 23 A R T 3 S- 0 0 38 1,-0.2 235,-2.1 234,-0.1 2,-0.3 0.715 118.8 -93.2 -84.6 -25.7 39.1 1.5 34.4 24 24 A G E < -IJ 21 257B 11 -3,-0.9 -3,-2.3 233,-0.2 2,-0.3 -0.980 51.6 -47.2 152.2-140.0 36.5 0.1 32.0 25 25 A L E -IJ 20 256B 76 231,-1.8 231,-3.0 -2,-0.3 2,-0.3 -0.911 33.8-163.6-140.4 157.7 36.2 -0.9 28.3 26 26 A L E +IJ 19 255B 45 -7,-2.0 -7,-2.7 -2,-0.3 2,-0.3 -0.983 8.7 172.6-150.0 133.7 37.1 0.3 24.9 27 27 A I E - J 0 254B 7 227,-2.5 227,-2.8 -2,-0.3 -9,-0.1 -0.953 26.0-142.3-129.4 158.8 36.1 -0.4 21.4 28 28 A L - 0 0 20 -11,-0.4 225,-0.2 -2,-0.3 -11,-0.1 -0.880 20.2-174.9-115.9 90.3 37.0 1.3 18.1 29 29 A P S S+ 0 0 1 0, 0.0 2,-0.4 0, 0.0 82,-0.1 0.804 71.5 37.5 -62.5 -35.6 33.7 1.0 16.2 30 30 A Y + 0 0 0 222,-0.3 222,-2.4 44,-0.0 2,-0.4 -0.986 67.6 175.7-117.9 126.0 35.0 2.5 12.9 31 31 A Q B > -K 251 0B 39 -2,-0.4 4,-2.8 220,-0.2 5,-0.2 -0.965 23.1-150.3-134.2 118.8 38.5 1.7 11.7 32 32 A E H > S+ 0 0 73 218,-2.1 4,-3.0 -2,-0.4 5,-0.3 0.878 94.8 54.8 -57.1 -45.1 39.8 2.9 8.3 33 33 A E H > S+ 0 0 163 1,-0.2 4,-1.9 217,-0.2 -1,-0.2 0.949 114.4 39.3 -58.0 -50.1 42.1 0.0 7.7 34 34 A A H > S+ 0 0 10 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.878 116.4 51.7 -63.5 -42.0 39.5 -2.6 8.2 35 35 A F H X>S+ 0 0 1 -4,-2.8 4,-3.2 2,-0.2 5,-0.5 0.943 108.8 49.2 -62.9 -45.4 36.9 -0.6 6.4 36 36 A V H X5S+ 0 0 54 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.911 110.3 52.3 -63.4 -38.8 39.0 -0.0 3.3 37 37 A E H <5S+ 0 0 170 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.918 118.7 36.0 -61.6 -40.7 39.9 -3.7 3.1 38 38 A A H <5S+ 0 0 42 -4,-2.0 -2,-0.2 -5,-0.1 -1,-0.2 0.883 129.9 28.8 -81.9 -38.8 36.2 -4.7 3.2 39 39 A H H <5S- 0 0 46 -4,-3.2 -3,-0.2 2,-0.2 -2,-0.2 0.730 99.9-120.1 -96.6 -30.2 34.6 -1.9 1.2 40 40 A G S < - 0 0 97 171,-2.1 3,-2.0 -2,-0.4 69,-0.3 -0.409 53.5 -80.1 -72.6 156.2 12.5 3.0 24.7 56 56 A R T 3 S+ 0 0 100 1,-0.3 69,-0.2 69,-0.1 -1,-0.1 -0.296 118.8 25.0 -59.5 134.9 12.2 -0.8 24.6 57 57 A G T 3 S+ 0 0 2 67,-3.1 108,-1.9 1,-0.3 -1,-0.3 0.335 83.8 139.2 91.2 -7.3 9.9 -1.9 21.8 58 58 A V B < -q 165 0C 0 -3,-2.0 66,-2.4 106,-0.2 2,-0.5 -0.510 35.1-162.7 -65.6 136.6 10.4 1.2 19.7 59 59 A V E -R 123 0D 3 106,-2.2 2,-0.5 64,-0.2 108,-0.4 -0.996 4.7-169.7-121.3 119.5 10.6 0.3 16.0 60 60 A R E -R 122 0D 27 62,-2.3 62,-2.1 -2,-0.5 2,-0.2 -0.949 33.6 -49.7-110.5 128.2 12.1 3.0 13.8 61 61 A G E - 0 0 2 -2,-0.5 88,-0.5 1,-0.3 60,-0.2 -0.707 17.2-129.0 128.6-176.7 11.9 2.6 10.1 62 62 A I E + 0 0 0 58,-0.4 85,-2.2 86,-0.3 2,-0.4 0.391 64.8 171.5 -81.6 133.4 12.1 1.6 7.3 63 63 A H E +RS 120 146D 31 57,-2.9 57,-1.8 83,-0.2 2,-0.3 -0.839 8.2 157.7-113.7 142.4 13.9 4.8 6.5 64 64 A Y E - S 0 145D 3 81,-2.1 81,-2.7 -2,-0.4 2,-0.4 -0.974 33.9-118.3-151.9 161.6 15.7 5.9 3.4 65 65 A T E - S 0 144D 5 53,-0.3 6,-0.2 -2,-0.3 79,-0.2 -0.851 38.3-102.1-101.5 136.0 16.8 9.0 1.6 66 66 A V > - 0 0 53 77,-2.8 4,-2.5 -2,-0.4 119,-0.1 -0.345 52.3-113.0 -50.4 132.8 15.6 10.1 -1.8 67 67 A T T 4 S+ 0 0 19 2,-0.3 120,-0.4 1,-0.1 124,-0.1 -0.987 89.9 62.9-129.6 118.5 18.4 9.1 -4.2 68 68 A P T 4 S+ 0 0 88 0, 0.0 -1,-0.1 0, 0.0 123,-0.1 0.633 117.8 26.4 -65.1 156.7 19.9 11.3 -5.5 69 69 A P T 4 S+ 0 0 51 0, 0.0 -2,-0.3 0, 0.0 -3,-0.0 -0.952 98.4 168.6 -81.4 -25.1 21.2 12.8 -3.3 70 70 A G < - 0 0 3 -4,-2.5 2,-0.3 73,-0.1 -4,-0.1 0.151 27.5-120.1 74.7 165.3 21.1 9.7 -1.1 71 71 A T - 0 0 10 -6,-0.2 46,-0.6 44,-0.1 2,-0.3 -0.983 11.6-159.1-143.2 134.1 22.8 8.9 2.2 72 72 A A - 0 0 0 -2,-0.3 64,-2.2 44,-0.2 2,-0.3 -0.825 22.7-164.9-104.3 151.7 25.3 6.3 3.3 73 73 A K E -FG 114 135A 20 41,-2.2 41,-2.8 -2,-0.3 2,-0.4 -0.951 24.0-157.2-139.0 157.4 25.5 5.5 7.0 74 74 A Y E +FG 113 134A 6 60,-2.0 60,-2.2 -2,-0.3 2,-0.3 -0.983 29.3 177.7-135.7 120.5 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 -0.943 15.5 165.6-133.4 144.7 25.9 2.8 12.8 76 76 A Y E -FG 111 132A 15 56,-2.0 56,-3.1 -2,-0.3 2,-0.8 -0.970 39.9-106.9-147.2 164.2 26.5 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 -0.826 28.5-178.3 -97.8 111.1 24.6 0.7 19.4 78 78 A A E S+ 0 0 2 52,-1.5 2,-0.3 -2,-0.8 53,-0.1 0.551 71.0 11.4 -87.2 -7.0 26.4 2.7 22.1 79 79 A R E S+ G 0 130A 52 51,-1.1 51,-2.0 254,-0.0 -1,-0.2 -0.942 114.0 4.3-166.3 142.8 24.0 1.7 24.9 80 80 A G S S- 0 0 7 -2,-0.3 2,-0.3 49,-0.2 26,-0.2 -0.496 89.8 -66.3 81.2-146.9 21.3 -0.9 25.4 81 81 A K + 0 0 69 45,-0.2 44,-3.1 -2,-0.2 45,-0.9 -0.979 45.6 179.3-154.9 132.7 20.5 -3.5 22.7 82 82 A A E -TU 104 124D 0 22,-2.5 22,-3.3 -2,-0.3 2,-0.8 -0.972 30.2-135.7-136.5 149.4 19.0 -3.3 19.2 83 83 A M E -TU 103 123D 38 40,-2.4 40,-1.8 -2,-0.3 2,-0.4 -0.944 34.4-157.8 -98.6 108.4 18.1 -5.6 16.4 84 84 A D E -TU 102 122D 2 18,-2.7 18,-2.7 -2,-0.8 2,-0.4 -0.714 7.9-164.5 -93.1 134.6 19.5 -3.6 13.5 85 85 A I E -TU 101 121D 0 36,-3.0 36,-2.2 -2,-0.4 2,-0.4 -0.980 12.6-165.3-129.0 130.5 18.0 -4.3 10.0 86 86 A V E -TU 100 120D 2 14,-2.4 14,-2.1 -2,-0.4 2,-0.4 -0.956 11.6-166.3-112.6 134.0 19.2 -3.4 6.5 87 87 A I E -TU 99 119D 0 32,-2.5 32,-3.0 -2,-0.4 2,-1.1 -0.982 19.4-133.1-125.5 124.5 16.7 -3.7 3.7 88 88 A D + 0 0 0 10,-3.2 9,-3.0 -2,-0.4 10,-0.1 -0.655 38.9 156.6 -84.1 102.0 17.7 -3.7 0.0 89 89 A I + 0 0 0 -2,-1.1 2,-0.8 28,-0.3 -1,-0.2 0.209 29.9 122.6-106.0 12.0 15.3 -1.3 -1.6 90 90 A R > - 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