==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 05-MAY-10 2KXG . COMPND 2 MOLECULE: ASPARTIC PROTEASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: CUCURBITA MAXIMA; . AUTHOR S.J.HEADEY,U.K.MACASKILL,M.WRIGHT,J.K.CLARIDGE,P.J.B.EDWARDS . 95 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6903.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 52 54.7 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 . 31 32.6 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 . 0 0.0 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 . 6 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 11.6 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+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 1 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 0 0 0 0 0 2 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 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 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 G 0 0 128 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 89.3 -16.9 -12.9 2.8 2 2 A P + 0 0 138 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.173 360.0 121.2 -69.5 165.5 -16.9 -10.3 -0.1 3 3 A G - 0 0 73 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.448 33.1-172.2 138.8 70.0 -19.1 -10.4 -3.1 4 4 A P - 0 0 75 0, 0.0 4,-0.0 0, 0.0 0, 0.0 -0.414 16.0-171.2 -83.2 160.4 -21.5 -7.5 -3.8 5 5 A A S S+ 0 0 102 -2,-0.1 3,-0.1 2,-0.0 0, 0.0 0.013 81.8 40.7-138.1 26.1 -24.2 -7.3 -6.5 6 6 A I S S+ 0 0 178 1,-0.4 2,-0.3 0, 0.0 0, 0.0 0.510 116.1 9.9-138.5 -49.3 -25.2 -3.6 -6.3 7 7 A G - 0 0 51 2,-0.0 -1,-0.4 0, 0.0 2,-0.3 -0.991 52.3-171.5-143.7 151.2 -22.2 -1.4 -5.9 8 8 A E - 0 0 158 -2,-0.3 2,-0.3 -3,-0.1 0, 0.0 -0.989 8.2-155.4-146.0 133.9 -18.4 -1.6 -6.0 9 9 A V - 0 0 148 -2,-0.3 2,-0.3 0, 0.0 -2,-0.0 -0.844 13.1-155.6-109.6 143.6 -15.6 0.9 -5.1 10 10 A I - 0 0 153 -2,-0.3 32,-0.0 1,-0.1 2,-0.0 -0.788 7.5-131.6-117.8 162.1 -12.1 0.8 -6.5 11 11 A G - 0 0 38 -2,-0.3 2,-0.2 1,-0.2 33,-0.2 0.033 41.6 -70.1 -91.6-158.1 -8.7 2.0 -5.4 12 12 A I - 0 0 50 31,-0.8 31,-0.2 1,-0.1 -1,-0.2 -0.641 46.7-105.3-101.3 159.4 -6.0 4.0 -7.3 13 13 A S > - 0 0 86 -2,-0.2 3,-1.4 1,-0.1 6,-0.2 -0.451 18.6-125.6 -79.3 153.3 -3.8 3.0 -10.2 14 14 A V T 3 S+ 0 0 92 1,-0.3 6,-0.3 -2,-0.1 -1,-0.1 0.764 106.1 78.0 -67.1 -23.4 -0.1 2.2 -10.0 15 15 A N T 3 + 0 0 143 4,-0.1 -1,-0.3 5,-0.1 5,-0.0 0.816 68.8 104.0 -53.2 -32.5 0.3 4.8 -12.7 16 16 A D <> - 0 0 33 -3,-1.4 4,-2.3 1,-0.2 5,-0.2 -0.367 67.5-151.3 -57.4 112.8 -0.1 7.4 -9.9 17 17 A P H > S+ 0 0 68 0, 0.0 4,-1.2 0, 0.0 -1,-0.2 0.748 95.0 49.9 -59.6 -26.6 3.4 8.7 -9.2 18 18 A R H > S+ 0 0 104 2,-0.2 4,-2.3 3,-0.1 5,-0.2 0.901 111.2 46.8 -78.6 -44.1 2.5 9.4 -5.5 19 19 A V H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.866 113.1 49.5 -65.2 -39.6 1.0 6.0 -4.9 20 20 A K H X S+ 0 0 102 -4,-2.3 4,-2.0 -6,-0.3 -1,-0.2 0.865 114.8 43.5 -69.4 -37.9 4.0 4.2 -6.5 21 21 A E H X S+ 0 0 68 -4,-1.2 4,-1.7 -5,-0.2 -2,-0.2 0.861 117.9 45.2 -75.3 -37.2 6.6 6.2 -4.5 22 22 A I H X S+ 0 0 0 -4,-2.3 4,-1.4 2,-0.2 -2,-0.2 0.854 114.3 49.3 -74.6 -35.0 4.6 5.8 -1.3 23 23 A A H X S+ 0 0 2 -4,-2.3 4,-1.6 2,-0.2 3,-0.4 0.970 112.2 46.4 -66.6 -54.9 4.0 2.1 -1.9 24 24 A E H X S+ 0 0 102 -4,-2.0 4,-2.2 1,-0.3 3,-0.2 0.902 111.1 53.6 -53.7 -44.3 7.6 1.3 -2.6 25 25 A F H X S+ 0 0 30 -4,-1.7 4,-1.6 1,-0.2 -1,-0.3 0.854 102.2 60.0 -60.1 -35.4 8.6 3.3 0.4 26 26 A A H X S+ 0 0 2 -4,-1.4 4,-1.8 -3,-0.4 -1,-0.2 0.925 108.4 42.5 -58.6 -47.1 6.2 1.2 2.5 27 27 A L H < S+ 0 0 48 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.903 114.9 49.5 -66.9 -43.8 8.1 -2.0 1.6 28 28 A K H < S+ 0 0 144 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.684 111.7 50.2 -70.9 -18.1 11.5 -0.5 2.1 29 29 A Q H < S+ 0 0 83 -4,-1.6 2,-0.5 -5,-0.2 -1,-0.2 0.861 108.4 53.4 -87.1 -38.9 10.6 1.0 5.5 30 30 A H < + 0 0 51 -4,-1.8 5,-0.2 -5,-0.2 -1,-0.2 -0.867 56.5 128.6-102.4 125.4 9.1 -2.2 7.0 31 31 A A > + 0 0 56 -2,-0.5 3,-0.6 3,-0.1 -1,-0.1 -0.036 12.7 138.9-167.5 45.4 11.3 -5.3 7.0 32 32 A E T 3 S+ 0 0 152 1,-0.2 -2,-0.0 2,-0.1 0, 0.0 0.865 91.2 29.2 -64.4 -37.5 11.4 -6.8 10.5 33 33 A Q T 3 S- 0 0 132 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.202 115.3-114.2-107.3 13.3 11.1 -10.3 9.2 34 34 A N < + 0 0 124 -3,-0.6 2,-0.2 1,-0.1 -3,-0.1 0.973 51.3 171.2 50.9 83.1 12.8 -9.5 5.8 35 35 A L - 0 0 14 -5,-0.2 2,-0.5 -8,-0.2 29,-0.2 -0.743 27.3-129.7-118.7 165.1 10.1 -10.0 3.2 36 36 A I E -A 63 0A 77 27,-1.2 27,-2.6 -2,-0.2 2,-0.7 -0.969 8.2-147.0-123.9 124.2 9.8 -9.3 -0.5 37 37 A L E -A 62 0A 28 -2,-0.5 25,-0.3 25,-0.3 3,-0.1 -0.772 2.8-162.7 -90.3 115.8 7.0 -7.3 -2.2 38 38 A A E - 0 0 60 23,-1.0 2,-0.3 -2,-0.7 24,-0.2 0.792 62.7 -61.3 -65.9 -29.0 6.4 -8.7 -5.7 39 39 A G E -A 61 0A 31 22,-1.8 22,-2.2 -3,-0.1 2,-0.3 -0.933 62.5 -56.0 163.3 174.3 4.5 -5.5 -6.6 40 40 A V E +A 60 0A 49 -2,-0.3 20,-0.2 20,-0.2 -26,-0.1 -0.624 41.6 169.1 -81.4 132.7 1.6 -3.1 -6.0 41 41 A D E - 0 0 84 18,-1.2 2,-0.3 1,-0.4 19,-0.2 0.818 60.5 -8.5-106.1 -63.3 -1.9 -4.6 -6.2 42 42 A A E -A 59 0A 39 17,-3.3 17,-1.8 -29,-0.1 -1,-0.4 -0.903 61.2-166.3-136.4 163.7 -4.5 -2.1 -4.9 43 43 A G E -A 58 0A 1 -2,-0.3 -31,-0.8 15,-0.3 2,-0.3 -0.983 9.6-168.4-152.3 163.3 -4.5 1.3 -3.2 44 44 A Q E -A 57 0A 102 13,-1.9 13,-3.2 -2,-0.3 2,-0.4 -0.990 8.7-154.5-150.3 148.7 -6.5 3.9 -1.2 45 45 A I E -A 56 0A 48 -2,-0.3 2,-0.6 11,-0.2 11,-0.2 -0.991 3.2-157.0-133.5 129.2 -5.9 7.5 -0.1 46 46 A I E +A 55 0A 106 9,-2.4 9,-1.8 -2,-0.4 2,-0.3 -0.909 28.4 157.1-107.5 114.9 -7.5 9.4 2.8 47 47 A K + 0 0 149 -2,-0.6 -2,-0.0 7,-0.2 7,-0.0 -0.969 22.6 157.2-137.8 155.5 -7.5 13.2 2.5 48 48 A G S S+ 0 0 74 -2,-0.3 -1,-0.1 1,-0.1 6,-0.0 0.437 84.6 9.0-133.7 -70.4 -9.4 16.2 3.8 49 49 A I S S- 0 0 154 4,-0.1 2,-0.6 2,-0.0 4,-0.2 -0.972 80.9-142.4-120.8 109.0 -7.3 19.3 3.5 50 50 A P + 0 0 89 0, 0.0 -3,-0.0 0, 0.0 0, 0.0 -0.688 39.5 154.0 -85.8 119.2 -4.1 18.6 1.5 51 51 A H S S- 0 0 169 -2,-0.6 30,-0.2 0, 0.0 -2,-0.0 -0.074 83.6 -84.3-120.9 23.2 -0.8 20.3 2.6 52 52 A W S S+ 0 0 121 28,-0.1 30,-0.0 29,-0.1 0, 0.0 0.734 111.5 105.7 74.4 29.5 1.1 17.4 1.0 53 53 A D + 0 0 68 -4,-0.2 26,-0.1 27,-0.2 27,-0.1 -0.089 49.9 163.0-122.3 27.3 0.8 15.3 4.1 54 54 A N - 0 0 25 24,-0.1 25,-2.2 1,-0.1 2,-0.4 -0.059 37.3-121.2 -50.7 149.0 -1.9 13.0 2.6 55 55 A Y E -AB 46 78A 99 -9,-1.8 -9,-2.4 23,-0.2 2,-0.4 -0.809 26.6-159.8 -98.3 132.7 -2.6 9.6 4.2 56 56 A Y E +AB 45 77A 9 21,-3.5 21,-3.2 -2,-0.4 2,-0.3 -0.903 14.3 177.3-117.6 144.2 -2.1 6.4 2.1 57 57 A N E +AB 44 76A 27 -13,-3.2 -13,-1.9 -2,-0.4 2,-0.3 -0.955 18.0 158.5-143.9 117.0 -3.5 2.9 2.6 58 58 A L E -AB 43 75A 1 17,-1.9 17,-2.2 -2,-0.3 2,-0.4 -0.956 33.5-136.0-143.2 164.1 -2.8 0.1 0.1 59 59 A I E +AB 42 74A 19 -17,-1.8 -17,-3.3 -2,-0.3 -18,-1.2 -0.965 30.0 172.2-119.4 131.4 -2.7 -3.7 -0.5 60 60 A L E -AB 40 73A 4 13,-1.7 13,-1.4 -2,-0.4 2,-0.4 -0.872 32.7-105.5-135.5 169.1 0.2 -5.3 -2.4 61 61 A S E +AB 39 72A 21 -22,-2.2 -22,-1.8 -2,-0.3 -23,-1.0 -0.809 42.5 163.8 -98.8 135.1 1.6 -8.8 -3.2 62 62 A A E +AB 37 71A 0 9,-1.8 9,-2.1 -2,-0.4 -25,-0.3 -0.990 11.8 177.5-153.6 143.2 4.7 -10.1 -1.4 63 63 A K E -A 36 0A 43 -27,-2.6 -27,-1.2 -2,-0.3 7,-0.1 -0.912 31.1-135.5-140.6 164.6 6.5 -13.4 -0.8 64 64 A H S S+ 0 0 94 5,-0.3 6,-0.1 -2,-0.3 -27,-0.1 0.490 89.1 28.3 -98.9 -7.2 9.7 -14.6 0.9 65 65 A S > - 0 0 24 4,-0.3 3,-1.5 -29,-0.1 -1,-0.2 -0.993 67.6-129.2-155.0 148.3 10.8 -16.9 -1.9 66 66 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.782 111.8 55.7 -66.1 -28.0 10.6 -17.3 -5.8 67 67 A H T 3 S+ 0 0 189 2,-0.1 2,-0.3 -3,-0.1 0, 0.0 0.212 104.0 73.1 -89.3 14.3 9.4 -20.9 -5.4 68 68 A E S < S- 0 0 135 -3,-1.5 -3,-0.0 1,-0.1 -5,-0.0 -0.821 86.1 -88.5-128.4 167.2 6.5 -19.8 -3.1 69 69 A F - 0 0 176 -2,-0.3 2,-0.4 1,-0.1 -5,-0.3 -0.225 32.6-124.8 -69.5 160.9 3.2 -18.0 -3.3 70 70 A S - 0 0 59 -7,-0.1 2,-0.2 -6,-0.1 -7,-0.2 -0.911 28.0-164.9-109.6 131.0 2.5 -14.3 -3.1 71 71 A K E -B 62 0A 88 -9,-2.1 -9,-1.8 -2,-0.4 2,-0.3 -0.655 22.6 -99.5-112.9 170.1 0.1 -13.1 -0.5 72 72 A F E -B 61 0A 85 22,-0.4 22,-2.9 -2,-0.2 2,-0.4 -0.646 34.1-171.8 -89.7 145.7 -1.8 -9.8 0.2 73 73 A Y E -BC 60 93A 14 -13,-1.4 -13,-1.7 20,-0.3 2,-0.6 -1.000 14.3-148.2-140.9 136.9 -0.6 -7.2 2.7 74 74 A N E +BC 59 92A 41 18,-2.3 18,-1.4 -2,-0.4 2,-0.4 -0.917 23.1 176.3-109.1 115.5 -2.3 -4.1 4.0 75 75 A V E -BC 58 91A 2 -17,-2.2 -17,-1.9 -2,-0.6 2,-0.5 -0.936 22.8-141.3-122.0 144.4 0.1 -1.2 5.0 76 76 A V E -BC 57 90A 46 14,-1.9 13,-2.2 -2,-0.4 14,-1.7 -0.886 24.2-173.8-104.3 127.3 -0.6 2.3 6.2 77 77 A V E -BC 56 88A 0 -21,-3.2 -21,-3.5 -2,-0.5 2,-0.4 -0.946 14.0-153.8-126.3 146.8 1.7 5.1 4.9 78 78 A L E -BC 55 87A 23 9,-2.6 9,-1.1 -2,-0.4 2,-0.4 -0.969 11.3-145.1-120.4 129.5 2.0 8.8 5.6 79 79 A E E - C 0 86A 4 -25,-2.2 2,-0.4 -2,-0.4 7,-0.2 -0.764 16.1-165.2 -93.9 134.9 3.4 11.3 3.1 80 80 A K E > - C 0 85A 83 5,-2.1 5,-1.8 -2,-0.4 -27,-0.2 -0.980 21.5-177.5-126.5 131.6 5.5 14.2 4.5 81 81 A A T 5S+ 0 0 33 -2,-0.4 3,-0.2 3,-0.2 -1,-0.1 0.818 86.1 61.2 -89.2 -36.4 6.5 17.4 2.7 82 82 A S T 5S+ 0 0 115 1,-0.3 -1,-0.1 2,-0.1 -29,-0.0 0.889 113.9 36.2 -57.6 -41.7 8.6 18.8 5.6 83 83 A D T 5S- 0 0 123 2,-0.2 -1,-0.3 0, 0.0 -2,-0.2 0.579 106.6-131.9 -87.1 -11.2 11.0 15.8 5.4 84 84 A N T 5S+ 0 0 141 1,-0.2 2,-0.3 -3,-0.2 -3,-0.2 0.915 75.0 68.2 60.5 45.5 10.6 15.8 1.5 85 85 A S E