==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 29-MAY-07 2Q33 . COMPND 2 MOLECULE: D-MONELLIN CHAIN A; . SOURCE 2 SYNTHETIC: YES; . AUTHOR L.-W.HUNG,M.KOHMURA,Y.ARIYOSHI,S.-H.KIM . 91 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5555.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 66 72.5 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 . 38 41.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.1 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 . 1 1.1 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 . 7 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 17.6 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 1 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 0 0 0 1 0 0 2 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 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 52 A X 0 0 161 0, 0.0 91,-3.5 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 53.8 -32.8 -9.2 -6.4 2 53 A X E -A 91 0A 52 89,-0.3 89,-0.3 1,-0.2 25,-0.2 -0.664 360.0-174.0 80.7-118.6 -29.3 -7.7 -6.4 3 54 A X E + 0 0 105 87,-2.2 23,-2.6 -2,-0.6 24,-0.5 0.882 56.5 65.6 88.6 43.1 -29.2 -4.1 -7.7 4 55 A G E +AB 90 25A 5 86,-1.8 86,-2.9 21,-0.3 2,-0.3 -0.952 46.6 87.5 179.9 164.2 -25.4 -3.7 -7.8 5 56 A X E +AB 89 24A 36 19,-2.9 19,-2.8 -2,-0.3 2,-0.4 -0.887 18.2 152.8 132.0-162.9 -22.0 -4.6 -9.2 6 57 A X E +AB 88 23A 48 82,-2.0 82,-2.6 -2,-0.3 2,-0.4 -0.994 10.8 160.2 136.3-135.9 -19.9 -3.5 -12.1 7 58 A X E +AB 87 22A 4 15,-3.0 15,-2.1 -2,-0.4 2,-0.6 -0.961 6.9 156.1 121.8-138.1 -16.1 -3.8 -12.2 8 59 A X E +AB 86 21A 49 78,-2.2 78,-2.3 -2,-0.4 2,-0.3 -0.975 25.7 177.1 112.1-118.3 -13.9 -3.7 -15.2 9 60 A X E + B 0 20A 0 11,-3.5 11,-2.3 -2,-0.6 2,-0.6 -0.856 32.0 145.9 121.4-155.3 -10.3 -2.6 -14.4 10 61 A X E +AB 82 19A 50 72,-0.6 72,-2.1 -2,-0.3 2,-0.4 -0.982 34.5 170.6 114.4-114.0 -7.0 -2.1 -16.0 11 62 A X E +AB 81 18A 0 7,-2.9 7,-2.8 -2,-0.6 2,-0.6 -0.939 21.9 147.9 118.8-131.4 -5.5 1.0 -14.3 12 63 A X E -AB 80 17A 70 68,-3.1 67,-2.8 -2,-0.4 68,-1.3 -0.866 28.0-167.3 95.2-119.7 -2.0 2.4 -14.5 13 64 A X E > S+AB 78 16A 0 3,-2.2 3,-1.6 -2,-0.6 65,-0.2 -0.991 71.2 7.9 135.9-124.5 -2.2 6.2 -14.1 14 65 A X T 3 S+ 0 0 35 63,-2.6 64,-0.1 -2,-0.4 3,-0.1 0.890 127.7 62.8 -53.6 -39.5 0.7 8.4 -14.8 15 66 A X T 3 S- 0 0 136 62,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.635 114.5-108.8 -60.5 -24.0 2.5 5.4 -16.2 16 67 A X E < S+B 13 0A 113 -3,-1.6 -3,-2.2 -5,-0.0 2,-0.4 -0.930 70.1 118.3 124.2-147.7 -0.0 4.8 -19.0 17 68 A X E -B 12 0A 9 -2,-0.4 23,-2.0 23,-0.2 22,-0.7 -0.773 34.9-177.7 94.5-129.5 -2.5 1.9 -19.1 18 69 A X E +BC 11 38A 1 -7,-2.8 -7,-2.9 -2,-0.4 2,-0.5 -0.879 26.7 132.1 127.2-155.6 -6.3 2.7 -19.0 19 70 A X E +BC 10 37A 18 18,-2.7 18,-2.4 -2,-0.3 2,-0.4 -0.947 29.7 180.0 106.8-128.9 -9.5 0.7 -18.9 20 71 A X E +BC 9 36A 0 -11,-2.3 -11,-3.5 -2,-0.5 2,-0.4 -0.989 14.5 160.1 132.2-140.2 -12.0 1.9 -16.4 21 72 A X E +BC 8 35A 17 14,-1.8 13,-2.9 -2,-0.4 14,-1.6 -0.977 12.4 173.5 118.8-135.4 -15.5 0.5 -15.6 22 73 A X E +BC 7 33A 0 -15,-2.1 -15,-3.0 -2,-0.4 2,-0.4 -0.966 10.9 152.8 131.5-139.8 -17.1 1.3 -12.2 23 74 A X E +BC 6 32A 30 9,-2.4 9,-1.9 -2,-0.3 2,-0.4 -0.873 7.7 164.8 109.7-149.3 -20.6 0.6 -11.0 24 75 A X E +BC 5 31A 12 -19,-2.8 -19,-2.9 -2,-0.4 2,-0.3 -0.982 17.1 133.6 138.3-120.8 -21.4 0.2 -7.3 25 76 A X E > +B 4 0A 46 5,-3.1 4,-1.5 -2,-0.4 -21,-0.3 -0.589 11.1 144.8 73.4-134.5 -25.0 0.3 -6.0 26 77 A X T 4 S- 0 0 98 -23,-2.6 -22,-0.2 -2,-0.3 -1,-0.1 0.963 92.8 -39.6 65.2 56.3 -25.7 -2.6 -3.6 27 78 A X T 4 S- 0 0 126 -24,-0.5 -1,-0.1 1,-0.2 -23,-0.1 0.921 130.9 -26.2 62.0 45.8 -28.1 -0.8 -1.1 28 79 A X T 4 S+ 0 0 100 2,-0.1 -1,-0.2 1,-0.0 -2,-0.2 0.624 91.6 133.5 94.6 17.0 -26.3 2.6 -1.0 29 80 A X < - 0 0 147 -4,-1.5 -3,-0.1 1,-0.2 2,-0.1 0.514 49.7-161.6 -71.6 -6.9 -22.7 1.5 -1.8 30 81 A G + 0 0 36 -6,-0.1 -5,-3.1 1,-0.1 2,-0.3 -0.350 24.8 152.4 63.2-135.8 -22.7 4.4 -4.2 31 82 A X E +C 24 0A 68 -7,-0.2 2,-0.3 -3,-0.1 -7,-0.2 -0.842 13.8 177.0 113.8-150.2 -20.1 4.3 -6.9 32 83 A X E +C 23 0A 130 -9,-1.9 -9,-2.4 -2,-0.3 2,-0.6 -0.998 27.4 125.9 146.0-138.0 -20.0 5.8 -10.4 33 84 A X E -C 22 0A 21 -2,-0.3 -11,-0.2 -11,-0.2 3,-0.1 -0.798 28.9-174.5 85.6-123.5 -17.3 5.9 -13.1 34 85 A X E - 0 0 79 -13,-2.9 2,-0.3 -2,-0.6 -12,-0.2 0.683 63.7 -5.9 101.6 27.6 -18.9 4.5 -16.3 35 86 A X E -C 21 0A 106 -14,-1.6 -14,-1.8 2,-0.0 -1,-0.4 -0.990 49.1-170.8 158.7-147.0 -15.9 4.4 -18.5 36 87 A X E -C 20 0A 13 -2,-0.3 2,-0.3 -16,-0.2 -16,-0.2 -0.783 25.4-150.0 158.5-106.1 -12.3 5.5 -18.6 37 88 A X E +C 19 0A 57 -18,-2.4 -18,-2.7 -2,-0.3 2,-0.3 -0.987 23.5 1.6 143.3-155.4 -10.3 5.3 -21.8 38 89 A G E +C 18 0A 16 -2,-0.3 2,-0.2 -20,-0.2 -20,-0.2 -0.969 55.9 98.1-164.0 173.2 -6.8 4.8 -23.0 39 90 A X - 0 0 87 -22,-0.7 2,-0.3 -2,-0.3 -21,-0.2 0.561 67.6-177.0 65.9-154.7 -4.0 4.3 -23.4 40 91 A X + 0 0 28 -23,-2.0 -23,-0.2 -2,-0.2 2,-0.1 -0.881 33.7 97.3 127.1-157.5 -4.9 0.7 -24.1 41 92 A X + 0 0 105 -2,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.473 50.3 93.9 74.4-151.5 -2.7 -2.4 -24.8 42 93 A X 0 0 91 -2,-0.1 -1,-0.1 1,-0.1 -25,-0.0 -0.220 360.0 360.0 58.8-152.4 -1.9 -4.7 -21.9 43 94 A X 0 0 90 40,-0.3 -1,-0.1 -3,-0.1 40,-0.0 -0.439 360.0 360.0 69.7 360.0 -4.3 -7.7 -21.5 44 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 45 1 B G 0 0 68 0, 0.0 2,-0.4 0, 0.0 45,-0.1 0.000 360.0 360.0 360.0 47.0 -24.5 -11.4 -16.0 46 2 B X + 0 0 172 43,-0.1 43,-0.4 41,-0.0 2,-0.3 -0.830 360.0 127.4 100.6-137.9 -21.3 -13.5 -16.2 47 3 B X + 0 0 75 -2,-0.4 2,-0.4 41,-0.1 41,-0.2 -0.651 20.5 162.5 85.2-143.3 -18.1 -11.8 -15.3 48 4 B X E +D 87 0A 107 39,-2.2 39,-2.1 -2,-0.3 2,-0.3 -0.979 20.6 122.9 126.6-136.0 -15.8 -13.4 -12.8 49 5 B X E +D 86 0A 111 -2,-0.4 2,-0.3 37,-0.2 37,-0.2 -0.641 34.3 170.9 77.4-134.0 -12.1 -12.6 -12.4 50 6 B X E +D 85 0A 32 35,-2.3 35,-0.7 -2,-0.3 34,-0.2 -0.881 26.5 89.1 124.9-159.8 -11.3 -11.4 -8.9 51 7 B X + 0 0 105 -2,-0.3 -1,-0.1 1,-0.1 5,-0.1 -0.053 29.1 124.6 61.9-167.1 -8.0 -10.7 -7.0 52 8 B X - 0 0 41 4,-0.1 29,-0.2 3,-0.1 -1,-0.1 -0.271 56.8-138.8 112.7 -49.4 -6.3 -7.3 -7.0 53 9 B G S > S+ 0 0 15 3,-0.1 4,-2.3 1,-0.1 3,-0.4 0.060 74.0 65.5 76.2 166.6 -6.0 -6.7 -3.3 54 10 B X H > S- 0 0 117 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.810 132.5 -57.6 52.6 38.3 -6.5 -3.4 -1.4 55 11 B X H > S- 0 0 101 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.962 110.7 -44.2 59.7 46.8 -10.3 -3.3 -2.2 56 12 B X H > S- 0 0 2 -3,-0.4 4,-2.0 1,-0.2 -2,-0.2 0.897 110.4 -53.5 64.4 41.8 -9.4 -3.4 -5.9 57 13 B X H X S- 0 0 51 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.918 107.0 -54.0 62.4 35.3 -6.6 -0.8 -5.6 58 14 B X H X S- 0 0 94 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.856 104.2 -53.7 66.4 36.7 -9.1 1.4 -3.9 59 15 B X H X S- 0 0 0 -4,-1.5 4,-2.2 2,-0.2 -1,-0.2 0.891 108.3 -51.1 63.5 38.5 -11.5 1.0 -6.9 60 16 B G H X S- 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.879 108.9 -49.8 65.1 38.7 -8.6 2.2 -9.2 61 17 B X H X S- 0 0 66 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.913 109.8 -51.8 66.2 42.3 -8.0 5.2 -7.0 62 18 B X H X S- 0 0 42 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.918 108.8 -51.1 58.8 45.0 -11.7 6.1 -7.2 63 19 B X H X S- 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.916 111.7 -46.2 60.7 45.5 -11.5 5.8 -11.0 64 20 B X H X S- 0 0 0 -4,-2.2 4,-2.5 2,-0.2 12,-0.2 0.921 111.3 -52.1 65.5 43.0 -8.6 8.1 -11.2 65 21 B X H X S- 0 0 74 -4,-2.7 4,-0.7 1,-0.2 -2,-0.2 0.906 113.4 -44.2 59.3 43.0 -10.1 10.7 -8.8 66 22 B X H >X S- 0 0 51 -4,-2.3 4,-0.8 1,-0.2 3,-0.7 0.874 111.9 -52.5 69.5 39.3 -13.3 10.7 -10.9 67 23 B X H >X S- 0 0 5 -4,-2.4 4,-2.5 1,-0.2 3,-0.9 0.886 102.5 -59.7 64.5 35.7 -11.4 10.9 -14.1 68 24 B X H 3< S- 0 0 51 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.750 100.3 -56.1 64.4 23.0 -9.4 13.9 -12.8 69 25 B X H << S- 0 0 155 -3,-0.7 -1,-0.3 -4,-0.7 -2,-0.2 0.731 110.3 -44.8 79.0 25.5 -12.7 15.8 -12.4 70 26 B X H << S+ 0 0 110 -3,-0.9 -2,-0.2 -4,-0.8 -1,-0.2 0.809 91.9 157.9 84.6 36.3 -13.5 15.2 -16.1 71 27 B G >< - 0 0 38 -4,-2.5 3,-2.1 3,-0.2 -3,-0.1 0.493 44.3-136.7 -73.1 -5.3 -9.9 16.2 -17.1 72 28 B X T 3 S- 0 0 124 -5,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.825 81.2 -32.8 53.1 36.8 -10.0 14.3 -20.4 73 29 B X T 3 S+ 0 0 67 1,-0.5 -1,-0.3 -6,-0.3 2,-0.1 0.035 115.7 114.4 110.7 -26.8 -6.5 12.9 -19.8 74 30 B G < + 0 0 42 -3,-2.1 2,-0.8 -7,-0.1 -1,-0.5 -0.411 69.0 22.1 -76.9 156.4 -5.1 15.9 -17.9 75 31 B X S S+ 0 0 233 -3,-0.1 2,-0.2 -2,-0.1 -7,-0.0 -0.831 75.3 163.3 92.9-112.5 -4.1 15.5 -14.3 76 32 B X + 0 0 10 -2,-0.8 2,-0.5 -12,-0.2 -2,-0.1 -0.635 13.9 146.1 96.5-158.3 -3.5 11.8 -13.6 77 33 B X + 0 0 90 -2,-0.2 -63,-2.6 -9,-0.0 -62,-0.3 -0.987 25.0 123.1 122.8-117.1 -1.6 10.2 -10.8 78 34 B X E -A 13 0A 46 -2,-0.5 -65,-0.2 -65,-0.2 3,-0.1 -0.439 35.6-168.1 62.7-129.8 -2.9 6.8 -9.7 79 35 B X E + 0 0 61 -67,-2.8 2,-0.3 1,-0.3 -66,-0.2 0.803 51.4 58.0 104.8 65.8 -0.3 4.1 -9.9 80 36 B X E +A 12 0A 114 -68,-1.3 -68,-3.1 -20,-0.1 2,-0.4 -0.979 37.2 105.8 175.0-163.5 -2.0 0.7 -9.5 81 37 B X E +A 11 0A 2 -2,-0.3 2,-0.2 -70,-0.2 -70,-0.2 -0.890 37.4 163.5 101.7-131.4 -4.6 -1.8 -10.7 82 38 B X E +A 10 0A 32 -72,-2.1 -72,-0.6 -2,-0.4 2,-0.1 -0.672 29.0 47.3 110.4-169.3 -3.2 -4.8 -12.6 83 39 B X E S- 0 0 159 -2,-0.2 -40,-0.3 -74,-0.1 2,-0.1 -0.456 99.3 -49.8 77.0-153.9 -4.8 -8.2 -13.5 84 40 B X E - 0 0 36 -34,-0.2 2,-0.5 -2,-0.1 -74,-0.2 0.600 60.1-175.2 94.5-150.5 -7.3 -9.2 -14.6 85 41 B X E + D 0 50A 0 -35,-0.7 -35,-2.3 -76,-0.1 2,-0.3 -0.972 15.4 156.7 112.2-132.8 -10.0 -7.4 -12.7 86 42 B X E +AD 8 49A 44 -78,-2.3 -78,-2.2 -2,-0.5 2,-0.4 -0.857 7.8 166.8 113.5-148.3 -13.5 -8.5 -13.6 87 43 B X E +AD 7 48A 50 -39,-2.1 -39,-2.2 -2,-0.3 2,-0.3 -0.996 2.4 172.6 136.2-138.3 -16.7 -8.2 -11.5 88 44 B X E +A 6 0A 44 -82,-2.6 -82,-2.0 -2,-0.4 2,-0.5 -0.942 18.0 137.5 129.1-146.6 -20.3 -8.6 -12.6 89 45 B X E +A 5 0A 30 -43,-0.4 2,-0.4 -2,-0.3 -84,-0.2 -0.934 17.1 156.5 107.4-124.4 -23.5 -8.8 -10.4 90 46 B X E +A 4 0A 50 -86,-2.9 -87,-2.2 -2,-0.5 -86,-1.8 -0.877 13.6 158.6 101.4-136.3 -26.5 -6.8 -11.8 91 47 B X E A 2 0A 116 -2,-0.4 -89,-0.3 -89,-0.3 -86,-0.0 -0.645 360.0 360.0 114.3-173.1 -30.0 -7.8 -10.6 92 48 B X 0 0 127 -91,-3.5 -90,-0.1 -2,-0.2 -2,-0.0 -0.221 360.0 360.0 -50.9 360.0 -33.5 -6.4 -10.3