==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC 06-JAN-06 2CBT . COMPND 2 MOLECULE: NEOCARZINOSTATIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES CARZINOSTATICUS; . AUTHOR A.DREVELLE,M.GRAILLE,B.HEYD,I.SOREL,N.ULRYCK,F.PECORARI, . 222 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10167.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 59.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 33.8 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 . 6 2.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 1 0.5 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 . 22 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 5.4 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+4), 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 . 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 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 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 5 4 3 1 3 0 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 . 1 2 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 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 1002 A A 0 0 126 0, 0.0 24,-0.2 0, 0.0 22,-0.1 0.000 360.0 360.0 360.0 160.4 -17.7 -35.2 -1.4 2 1003 A P - 0 0 52 0, 0.0 103,-0.4 0, 0.0 22,-0.3 -0.063 360.0-166.2 -44.2 134.3 -16.1 -31.8 -2.1 3 1004 A T E -A 23 0A 64 20,-1.9 20,-2.1 101,-0.1 2,-0.3 -0.808 2.9-167.4-118.3 154.2 -12.5 -31.3 -0.8 4 1005 A A E -A 22 0A 30 -2,-0.3 2,-0.3 18,-0.3 18,-0.2 -0.992 7.2-179.8-153.8 143.2 -10.6 -28.0 -0.5 5 1006 A T E -A 21 0A 57 16,-2.7 16,-2.2 -2,-0.3 2,-0.3 -0.991 7.0-163.7-140.1 145.1 -7.0 -26.9 0.2 6 1007 A V - 0 0 10 -2,-0.3 3,-0.5 14,-0.2 14,-0.2 -0.976 18.4-129.0-132.3 152.2 -5.1 -23.6 0.6 7 1008 A T S S+ 0 0 56 1,-0.4 12,-3.2 -2,-0.3 2,-0.1 -0.932 93.4 17.2-157.0 124.1 -1.3 -23.0 0.5 8 1009 A P S S+ 0 0 57 0, 0.0 -1,-0.4 0, 0.0 3,-0.0 0.475 78.7 171.4 -73.7 136.5 0.3 -21.5 2.3 9 1010 A S + 0 0 48 -3,-0.5 101,-1.2 -2,-0.1 2,-0.3 0.662 65.9 31.0 -85.3 -19.7 -2.6 -21.9 4.8 10 1011 A S S S+ 0 0 80 99,-0.2 101,-0.1 1,-0.2 -1,-0.1 -0.937 100.9 44.4-138.4 158.2 -0.7 -20.5 7.8 11 1012 A G S S+ 0 0 77 99,-0.4 -1,-0.2 -2,-0.3 100,-0.2 0.913 82.4 142.7 73.6 46.2 2.1 -17.9 8.3 12 1013 A L - 0 0 7 98,-0.9 2,-0.2 -3,-0.2 -1,-0.1 -0.317 29.3-175.2-108.5-172.1 0.6 -15.3 5.9 13 1014 A S - 0 0 45 55,-0.2 2,-0.8 -2,-0.1 3,-0.4 -0.834 47.0 -46.4-161.0-164.7 0.1 -11.5 5.6 14 1015 A D S S+ 0 0 97 55,-0.3 55,-0.3 -2,-0.2 3,-0.1 -0.776 124.8 11.5 -87.5 115.2 -1.5 -8.8 3.5 15 1016 A G S S+ 0 0 26 53,-2.8 -1,-0.2 -2,-0.8 54,-0.2 0.083 85.9 144.5 110.2 -18.5 -0.8 -9.5 -0.2 16 1017 A T - 0 0 44 -3,-0.4 52,-1.3 52,-0.3 2,-0.5 -0.322 44.5-136.6 -58.5 126.2 0.5 -13.0 0.2 17 1018 A V E - B 0 67A 82 50,-0.2 2,-0.3 -3,-0.1 50,-0.2 -0.765 25.5-176.7 -94.0 127.1 -0.5 -15.1 -2.7 18 1019 A V E - B 0 66A 5 48,-0.8 48,-2.3 -2,-0.5 2,-0.7 -0.832 26.4-118.7-125.6 160.4 -1.8 -18.7 -2.0 19 1020 A K E - B 0 65A 104 -12,-3.2 2,-0.4 -2,-0.3 46,-0.2 -0.854 25.2-167.1-105.6 104.3 -3.0 -21.7 -4.1 20 1021 A V E + B 0 64A 1 44,-1.0 44,-1.5 -2,-0.7 2,-0.3 -0.751 12.7 173.3 -90.0 134.5 -6.5 -22.8 -3.5 21 1022 A A E -AB 5 63A 19 -16,-2.2 -16,-2.7 -2,-0.4 2,-0.3 -0.961 6.9-172.7-139.5 154.3 -7.6 -26.2 -4.8 22 1023 A G E -AB 4 62A 7 40,-1.1 40,-1.3 -2,-0.3 2,-0.3 -0.956 5.4-170.0-147.0 164.0 -10.7 -28.4 -4.6 23 1024 A A E +A 3 0A 30 -20,-2.1 -20,-1.9 -2,-0.3 38,-0.2 -0.908 63.8 52.9-148.1 174.1 -12.1 -31.8 -5.4 24 1025 A G S S+ 0 0 44 35,-0.5 36,-0.2 -22,-0.3 37,-0.2 0.529 81.2 145.5 73.4 3.7 -15.4 -33.7 -5.4 25 1026 A L - 0 0 10 35,-2.4 2,-0.9 34,-0.2 -1,-0.2 -0.168 60.8 -97.3 -72.8 163.7 -16.7 -30.8 -7.5 26 1027 A Q > - 0 0 142 -3,-0.1 3,-2.6 34,-0.1 30,-0.4 -0.759 48.2-112.6 -90.3 103.7 -19.3 -30.9 -10.3 27 1028 A A T 3 S+ 0 0 52 -2,-0.9 30,-0.2 31,-0.3 31,-0.2 0.101 97.8 12.5 -38.1 126.4 -17.4 -31.0 -13.6 28 1029 A G T 3 S+ 0 0 56 28,-4.5 -1,-0.3 1,-0.3 2,-0.2 0.246 97.6 130.9 86.7 -14.8 -17.8 -27.9 -15.7 29 1030 A T < - 0 0 47 -3,-2.6 27,-3.6 28,-0.2 2,-0.4 -0.564 58.6-125.3 -81.4 143.4 -19.3 -26.1 -12.8 30 1031 A A E -C 55 0B 4 25,-0.3 2,-0.5 -2,-0.2 69,-0.4 -0.712 25.3-165.7 -81.9 122.9 -18.1 -22.6 -11.9 31 1032 A Y E -C 54 0B 11 23,-4.1 23,-1.7 -2,-0.4 67,-0.3 -0.942 19.7-126.9-120.2 118.8 -17.1 -22.2 -8.2 32 1033 A W E -CD 53 97B 64 65,-3.0 65,-1.2 -2,-0.5 2,-0.6 -0.369 19.2-158.8 -58.5 132.7 -16.5 -18.9 -6.5 33 1034 A V E +CD 52 96B 0 19,-2.8 19,-0.6 63,-0.2 2,-0.3 -0.795 33.5 143.0-116.1 88.8 -13.1 -18.8 -4.9 34 1035 A A E - D 0 95B 10 61,-2.0 61,-4.3 -2,-0.6 2,-0.3 -0.755 46.5-119.1-123.9 168.8 -13.2 -16.1 -2.2 35 1036 A Q E + D 0 94B 5 12,-0.4 12,-1.4 59,-0.3 2,-0.3 -0.786 40.1 160.1-104.3 150.1 -11.8 -15.4 1.2 36 1037 A S E -ED 46 93B 0 57,-3.6 57,-3.5 -2,-0.3 2,-0.2 -0.906 33.7-142.8-153.8-178.7 -14.2 -14.8 4.2 37 1038 A A E -E 45 0B 4 8,-0.8 2,-1.2 55,-0.3 8,-0.9 -0.809 37.1-113.8-156.1 114.2 -14.7 -14.8 8.0 38 1039 A W E - 0 0 149 53,-0.5 6,-0.3 -2,-0.2 53,-0.1 -0.234 36.1-178.8 -47.5 84.6 -17.9 -16.0 9.6 39 1040 A V E S+ 0 0 36 -2,-1.2 2,-0.3 51,-0.1 -1,-0.2 0.880 70.6 15.1 -63.5 -30.4 -19.0 -12.5 10.8 40 1041 A D E > S-E 43 0B 91 3,-1.5 3,-1.0 -3,-0.1 2,-0.8 -0.817 107.2 -68.4-132.1 176.9 -22.0 -14.2 12.3 41 1042 A T T 3 S- 0 0 128 1,-0.3 3,-0.1 -2,-0.3 -2,-0.1 -0.545 123.6 -6.0 -70.3 104.1 -23.2 -17.7 13.1 42 1043 A G T 3 S+ 0 0 52 -2,-0.8 2,-0.3 1,-0.3 -1,-0.3 0.257 118.6 101.6 93.3 -8.4 -23.7 -19.3 9.7 43 1044 A V E < -E 40 0B 63 -3,-1.0 -3,-1.5 -5,-0.1 2,-0.3 -0.855 54.1-153.3-117.5 147.5 -23.0 -16.0 7.8 44 1045 A Y E - 0 0 19 -2,-0.3 33,-0.6 -6,-0.3 2,-0.4 -0.835 13.7-156.1-119.6 151.0 -19.9 -14.8 6.0 45 1046 A A E -EF 37 76B 0 -8,-0.9 -8,-0.8 -2,-0.3 2,-0.2 -0.995 29.6-177.1-119.8 120.6 -18.1 -11.5 5.1 46 1047 A S E -EF 36 75B 10 29,-2.2 29,-1.1 -2,-0.4 -10,-0.2 -0.717 29.6-114.0-121.4 170.0 -15.9 -11.9 2.1 47 1048 A N > + 0 0 6 -12,-1.4 3,-0.7 -2,-0.2 -12,-0.4 -0.826 24.9 175.9-108.2 96.3 -13.4 -9.9 0.0 48 1049 A P G > S+ 0 0 14 0, 0.0 3,-4.0 0, 0.0 -1,-0.2 0.924 72.7 77.5 -55.4 -47.2 -14.6 -9.3 -3.5 49 1050 A A G 3 S+ 0 0 49 1,-0.3 -2,-0.0 24,-0.2 114,-0.0 0.699 111.5 20.9 -32.7 -48.7 -11.6 -7.0 -4.1 50 1051 A D G < S+ 0 0 36 -3,-0.7 17,-0.6 -15,-0.1 -1,-0.3 -0.055 97.5 146.4-115.7 24.5 -9.2 -10.0 -4.5 51 1052 A I < - 0 0 38 -3,-4.0 2,-0.3 109,-0.2 -17,-0.2 0.055 24.3-172.9 -59.8 170.4 -11.9 -12.5 -5.3 52 1053 A S E -C 33 0B 3 -19,-0.6 -19,-2.8 14,-0.0 2,-0.3 -0.943 12.4-140.6-159.1 179.4 -11.4 -15.4 -7.7 53 1054 A S E -C 32 0B 1 -2,-0.3 2,-0.3 -21,-0.3 -21,-0.2 -0.980 7.2-170.3-154.6 150.2 -13.0 -18.2 -9.5 54 1055 A V E -C 31 0B 7 -23,-1.7 -23,-4.1 -2,-0.3 2,-0.4 -0.995 13.2-147.1-144.9 138.5 -12.5 -21.8 -10.6 55 1056 A T E -C 30 0B 64 -2,-0.3 -25,-0.3 -25,-0.3 8,-0.3 -0.945 29.3-117.0-110.7 135.2 -14.3 -24.1 -12.9 56 1057 A A - 0 0 2 -27,-3.6 -28,-4.5 -2,-0.4 6,-0.2 -0.473 29.0-137.8 -73.2 131.3 -14.4 -27.8 -12.0 57 1058 A D > - 0 0 69 4,-2.5 3,-1.4 -2,-0.3 -28,-0.2 0.106 43.1 -72.6 -71.2-163.9 -12.6 -30.1 -14.6 58 1059 A A T 3 S+ 0 0 89 1,-0.3 -31,-0.3 -31,-0.2 2,-0.2 0.875 136.2 47.5 -58.7 -39.8 -13.9 -33.4 -15.8 59 1060 A N T 3 S- 0 0 111 2,-0.2 -35,-0.5 -33,-0.1 -1,-0.3 -0.206 123.0-101.9 -97.0 41.5 -13.0 -35.0 -12.5 60 1061 A G S < S+ 0 0 4 -3,-1.4 -35,-2.4 -4,-0.2 2,-0.3 0.802 87.0 123.3 39.8 44.8 -14.6 -32.3 -10.4 61 1062 A S + 0 0 29 -38,-0.2 -4,-2.5 -37,-0.2 2,-0.3 -0.979 26.5 136.9-134.0 142.1 -11.2 -30.9 -9.7 62 1063 A A E -B 22 0A 24 -40,-1.3 -40,-1.1 -2,-0.3 2,-0.3 -0.905 22.7-153.5-164.3-166.4 -9.6 -27.5 -10.4 63 1064 A S E +B 21 0A 68 -8,-0.3 2,-0.3 -2,-0.3 -8,-0.2 -0.988 10.8 166.8-175.8 161.3 -7.4 -24.7 -9.1 64 1065 A T E -B 20 0A 24 -44,-1.5 -44,-1.0 -2,-0.3 2,-0.5 -0.979 36.1 -84.0-171.6 178.1 -6.5 -21.0 -9.2 65 1066 A S E -B 19 0A 74 -2,-0.3 2,-0.2 -46,-0.2 -46,-0.2 -0.885 34.6-177.7-109.8 129.6 -4.6 -18.1 -7.6 66 1067 A L E -B 18 0A 5 -48,-2.3 -48,-0.8 -2,-0.5 2,-0.3 -0.690 18.4-147.5-110.8 165.6 -5.8 -16.0 -4.7 67 1068 A T E -B 17 0A 39 -17,-0.6 -50,-0.2 -2,-0.2 -51,-0.1 -0.710 22.1-162.0-138.3 89.7 -4.2 -13.0 -2.9 68 1069 A V - 0 0 2 -52,-1.3 -53,-2.8 -2,-0.3 2,-0.3 -0.307 4.3-163.2 -75.9 149.5 -5.1 -12.9 0.8 69 1070 A R - 0 0 63 -55,-0.3 -55,-0.3 -54,-0.2 3,-0.1 -0.976 26.8-126.4-131.4 148.2 -4.9 -9.9 3.1 70 1071 A R S S+ 0 0 75 -2,-0.3 2,-0.3 1,-0.2 18,-0.2 0.905 98.5 18.3 -54.4 -49.3 -4.9 -9.6 6.9 71 1072 A S S S+ 0 0 41 16,-0.2 2,-0.3 -3,-0.1 15,-0.2 -0.955 72.1 167.0-127.4 144.8 -7.7 -7.1 7.0 72 1073 A F E - G 0 85B 10 13,-1.1 13,-2.6 -2,-0.3 2,-0.5 -0.962 44.0 -93.7-148.0 162.5 -10.2 -6.3 4.2 73 1074 A E E - G 0 84B 100 -2,-0.3 11,-0.3 11,-0.2 2,-0.2 -0.740 52.8-134.8 -83.6 132.1 -13.5 -4.4 3.8 74 1075 A G E - G 0 83B 0 9,-1.8 9,-1.4 -2,-0.5 8,-1.0 -0.581 24.0-175.3 -98.6 147.2 -16.3 -6.9 4.3 75 1076 A F E -FG 46 81B 4 -29,-1.1 -29,-2.2 6,-0.3 6,-0.3 -0.990 22.1-127.8-133.9 142.9 -19.5 -7.7 2.4 76 1077 A L E > -F 45 0B 25 4,-3.4 3,-1.7 -2,-0.4 -31,-0.2 -0.503 32.3-107.3 -83.9 163.8 -22.2 -10.1 3.2 77 1078 A W T 3 S+ 0 0 103 -33,-0.6 -1,-0.1 1,-0.3 -32,-0.1 0.335 121.0 56.6 -71.8 6.2 -23.4 -12.7 0.6 78 1079 A D T 3 S- 0 0 63 2,-0.1 133,-0.9 132,-0.0 -1,-0.3 0.440 128.2 -93.6-112.2 -9.2 -26.6 -10.5 0.3 79 1080 A G S < S+ 0 0 0 -3,-1.7 64,-0.2 1,-0.3 2,-0.2 0.193 74.9 146.3 118.0 -14.0 -24.7 -7.3 -0.6 80 1081 A T - 0 0 42 62,-0.2 -4,-3.4 -5,-0.1 2,-1.2 -0.364 47.8-134.6 -66.3 125.2 -24.4 -5.8 2.8 81 1082 A R E +G 75 0B 89 -6,-0.3 -6,-0.3 -2,-0.2 -1,-0.1 -0.712 24.9 179.0 -82.1 93.5 -21.2 -3.8 3.4 82 1083 A W E - 0 0 122 -2,-1.2 -7,-0.2 -8,-1.0 -1,-0.2 0.432 34.0-142.0 -72.2 -8.2 -20.1 -5.1 6.8 83 1084 A G E +G 74 0B 25 -9,-1.4 -9,-1.8 2,-0.0 -1,-0.2 -0.057 54.7 9.9 68.4-175.9 -17.0 -2.9 6.6 84 1085 A T E -G 73 0B 103 -11,-0.3 2,-0.4 -3,-0.1 -11,-0.2 0.067 67.8-156.5 -34.0 132.4 -13.5 -3.7 7.8 85 1086 A V E -G 72 0B 6 -13,-2.6 -13,-1.1 1,-0.2 -1,-0.1 -0.961 42.5 -30.8-120.2 131.2 -12.9 -7.3 8.8 86 1087 A D - 0 0 20 -2,-0.4 -14,-0.2 -15,-0.2 -1,-0.2 0.466 29.9-158.7 50.7 163.8 -10.3 -8.8 11.2 87 1088 A C S S- 0 0 79 3,-0.2 -16,-0.2 -16,-0.1 -1,-0.1 0.133 90.3 -49.7-154.5 4.0 -6.8 -7.5 11.9 88 1089 A T S S+ 0 0 81 -18,-0.2 23,-0.2 2,-0.2 -2,-0.1 -0.004 123.9 97.5 138.9 -7.5 -5.7 -10.9 13.1 89 1090 A T S S+ 0 0 113 22,-0.1 22,-0.1 2,-0.1 3,-0.0 0.952 75.4 34.9 -66.6 -97.0 -8.7 -11.4 15.5 90 1091 A A S S- 0 0 57 1,-0.1 2,-1.0 -53,-0.1 -2,-0.2 -0.002 96.5 -93.0 -57.6 165.7 -11.5 -13.5 14.0 91 1092 A A - 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