==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 19-DEC-12 4II0 . COMPND 2 MOLECULE: CRATABL; . SOURCE 2 ORGANISM_SCIENTIFIC: CRATAEVA TAPIA; . AUTHOR D.ZHOU,A.WLODAWER . 328 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15515.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 195 59.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 111 33.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 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 0.6 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 . 3 0.9 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 . 21 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.1 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 2 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 . 2 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 . 15 4 2 1 7 2 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 . 0 2 0 1 0 0 0 1 0 0 0 1 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 A 0 0 120 0, 0.0 2,-0.6 0, 0.0 61,-0.0 0.000 360.0 360.0 360.0 144.3 -33.7 21.1 -5.8 2 2 A I - 0 0 22 61,-0.4 61,-3.5 6,-0.0 2,-0.4 -0.864 360.0-143.1 -93.6 127.2 -31.1 22.3 -8.2 3 3 A L B > -A 62 0A 68 -2,-0.6 3,-1.5 59,-0.2 50,-0.4 -0.752 18.6-112.5 -93.7 131.6 -32.2 22.0 -11.8 4 4 A T T 3 S+ 0 0 42 57,-1.6 50,-0.2 -2,-0.4 -1,-0.1 -0.323 100.3 15.7 -50.8 134.8 -29.8 21.1 -14.6 5 5 A G T 3 S+ 0 0 43 48,-1.9 -1,-0.2 1,-0.2 49,-0.1 0.293 97.4 115.8 87.3 -10.2 -29.1 24.0 -17.0 6 6 A V < - 0 0 23 -3,-1.5 47,-0.5 47,-0.2 -1,-0.2 -0.745 68.8-113.2 -99.6 137.8 -30.5 26.7 -14.7 7 7 A P E +B 52 0B 37 0, 0.0 156,-2.6 0, 0.0 2,-0.3 -0.523 38.4 173.7 -73.5 133.9 -28.3 29.6 -13.3 8 8 A Y E -BC 51 162B 15 43,-2.6 43,-2.7 154,-0.3 2,-0.4 -0.981 29.9-124.9-133.5 141.0 -27.7 29.7 -9.5 9 9 A Y E - C 0 161B 36 152,-3.1 152,-2.0 -2,-0.3 2,-0.5 -0.743 20.8-139.1 -78.0 134.6 -25.5 31.9 -7.3 10 10 A I E + C 0 160B 7 -2,-0.4 9,-0.6 39,-0.3 150,-0.2 -0.890 32.4 174.4 -85.7 127.0 -23.1 29.9 -5.1 11 11 A L E - C 0 159B 4 148,-2.6 148,-3.2 -2,-0.5 7,-0.1 -0.975 39.4-103.0-135.2 144.2 -23.1 31.7 -1.7 12 12 A P E > - C 0 158B 7 0, 0.0 3,-1.1 0, 0.0 146,-0.3 -0.449 41.6-116.4 -57.5 142.1 -21.4 30.8 1.6 13 13 A S T 3 S+ 0 0 43 144,-2.7 145,-0.1 1,-0.2 147,-0.0 0.741 111.1 30.6 -58.0 -27.1 -24.2 29.5 3.9 14 14 A T T 3 S+ 0 0 140 143,-0.3 2,-0.3 145,-0.0 -1,-0.2 0.314 113.5 69.5-114.3 8.8 -23.9 32.3 6.4 15 15 A S < - 0 0 39 -3,-1.1 0, 0.0 2,-0.1 0, 0.0 -0.850 59.9-146.5-127.5 160.3 -22.8 35.2 4.1 16 16 A R S S+ 0 0 170 -2,-0.3 2,-1.0 -5,-0.1 -1,-0.1 0.365 72.4 105.6 -98.5 3.9 -24.0 37.6 1.3 17 17 A A - 0 0 5 28,-0.2 30,-0.2 30,-0.1 25,-0.1 -0.737 52.6-179.9 -91.2 104.9 -20.5 37.7 -0.3 18 18 A G - 0 0 0 28,-2.8 23,-3.1 -2,-1.0 2,-0.3 0.091 21.1 -93.4 -91.5-159.4 -20.6 35.6 -3.5 19 19 A F E +Jk 40 48C 8 28,-0.7 30,-2.4 -9,-0.6 21,-0.2 -0.919 26.8 179.4-130.5 145.7 -18.1 34.7 -6.2 20 20 A S E -J 39 0C 5 19,-2.1 19,-2.7 -2,-0.3 28,-0.0 -0.992 38.6-106.9-140.3 141.8 -16.9 35.8 -9.6 21 21 A P E >> -J 38 0C 2 0, 0.0 4,-1.3 0, 0.0 3,-0.8 -0.370 41.3-117.5 -50.8 141.9 -14.2 34.5 -12.0 22 22 A D H 3> S+ 0 0 22 15,-2.4 4,-2.8 1,-0.2 5,-0.3 0.840 110.1 63.6 -58.3 -35.8 -11.4 37.1 -11.8 23 23 A N H 3>>S+ 0 0 1 1,-0.2 4,-1.9 2,-0.2 5,-0.6 0.870 104.2 47.5 -63.0 -32.5 -11.6 38.1 -15.4 24 24 A L H <45S+ 0 0 23 -3,-0.8 -1,-0.2 2,-0.2 -2,-0.2 0.834 109.2 53.8 -74.8 -33.1 -15.2 39.4 -14.9 25 25 A R H <5S+ 0 0 92 -4,-1.3 -2,-0.2 1,-0.2 -1,-0.2 0.925 112.4 43.8 -65.2 -43.0 -14.1 41.3 -11.8 26 26 A K H <5S- 0 0 112 -4,-2.8 -2,-0.2 2,-0.1 -1,-0.2 0.873 90.2-160.9 -71.8 -32.5 -11.4 43.0 -13.8 27 27 A N T <5 + 0 0 93 -4,-1.9 2,-0.4 -5,-0.3 -3,-0.1 0.826 48.8 112.9 58.3 32.5 -13.7 43.6 -16.7 28 28 A T S + 0 0 13 -2,-0.3 3,-0.6 -3,-0.1 68,-0.1 -0.688 22.1 169.1-139.9 77.9 -5.9 33.5 -18.5 34 34 A P T 3 S+ 0 0 93 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.746 84.9 20.0 -65.3 -22.0 -3.6 30.7 -17.3 35 35 A L T 3 + 0 0 41 -3,-0.1 2,-1.3 2,-0.0 67,-0.1 -0.580 69.0 174.7-150.2 77.6 -5.2 30.9 -13.8 36 36 A D < - 0 0 7 -3,-0.6 65,-1.6 65,-0.3 -3,-0.0 -0.716 24.3-160.3 -86.3 90.4 -8.6 32.6 -13.7 37 37 A L B -N 100 0D 10 -2,-1.3 -15,-2.4 63,-0.2 2,-0.8 -0.188 21.6-118.1 -70.2 165.2 -9.6 32.1 -10.0 38 38 A I E -J 21 0C 0 61,-0.6 111,-2.2 111,-0.3 2,-0.3 -0.917 42.7-168.3-105.1 106.4 -13.1 32.3 -8.5 39 39 A T E -JL 20 148C 2 -19,-2.7 -19,-2.1 -2,-0.8 2,-0.3 -0.718 20.0-114.3-105.9 150.9 -12.7 35.1 -6.1 40 40 A Q E -J 19 0C 11 107,-2.8 2,-0.8 -2,-0.3 107,-0.4 -0.600 18.8-135.7 -87.7 140.1 -15.1 36.3 -3.3 41 41 A L > + 0 0 14 -23,-3.1 5,-1.4 5,-0.3 -23,-0.2 -0.831 43.1 150.4 -96.1 108.4 -16.8 39.7 -3.6 42 42 A R B 5 +P 45 0E 74 -2,-0.8 -1,-0.2 3,-0.2 -26,-0.1 0.603 35.5 89.1-119.5 -23.0 -16.4 41.2 -0.1 43 43 A F T 5S- 0 0 173 1,-0.6 -1,-0.2 3,-0.0 3,-0.0 -0.634 123.8 -5.6-128.0 83.5 -16.2 45.0 -0.1 44 44 A P T 5S- 0 0 87 0, 0.0 -1,-0.6 0, 0.0 2,-0.1 0.592 107.9-103.2 -82.5 175.8 -19.1 45.4 0.1 45 45 A P B 5 -P 42 0E 51 0, 0.0 2,-0.3 0, 0.0 -3,-0.2 -0.431 45.3-176.5 -61.4 132.7 -20.6 41.9 -0.1 46 46 A R < - 0 0 96 -5,-1.4 -28,-2.8 -28,-0.2 -5,-0.3 -0.976 35.7-122.6-134.5 147.2 -22.1 41.2 -3.7 47 47 A I - 0 0 68 -2,-0.3 -28,-0.7 1,-0.2 2,-0.3 0.709 48.6-158.6 -66.5 -19.7 -24.0 38.2 -5.0 48 48 A G B -k 19 0C 20 -30,-0.3 -28,-0.2 -39,-0.1 -1,-0.2 -0.579 33.3 -32.6 83.9-140.0 -21.5 37.7 -7.8 49 49 A V - 0 0 31 -30,-2.4 -39,-0.3 -2,-0.3 -30,-0.2 -0.976 60.8-118.1-129.2 128.7 -22.0 35.8 -11.0 50 50 A P - 0 0 19 0, 0.0 24,-2.7 0, 0.0 2,-0.3 -0.145 22.6-154.5 -66.8 161.7 -24.2 32.7 -11.5 51 51 A V E -BD 8 73B 2 -43,-2.7 -43,-2.6 22,-0.3 2,-0.4 -0.856 7.9-135.6-123.3 166.9 -23.1 29.2 -12.5 52 52 A I E -BD 7 72B 13 20,-2.5 20,-1.9 -2,-0.3 2,-0.4 -0.985 13.5-142.4-123.9 138.0 -24.9 26.3 -14.3 53 53 A F E - D 0 71B 0 -47,-0.5 -48,-1.9 -2,-0.4 18,-0.2 -0.823 13.6-172.6 -99.0 132.1 -24.6 22.7 -13.2 54 54 A T E - D 0 70B 45 16,-2.6 16,-2.7 -2,-0.4 4,-0.1 -0.922 17.9-140.2-127.4 107.4 -24.5 19.9 -15.8 55 55 A P E - D 0 69B 3 0, 0.0 14,-0.3 0, 0.0 13,-0.1 -0.288 19.0-123.1 -63.6 149.1 -24.7 16.3 -14.5 56 56 A Q S S+ 0 0 74 12,-2.7 2,-0.9 1,-0.1 13,-0.1 0.787 106.6 71.1 -59.4 -31.5 -22.5 13.7 -16.1 57 57 A N S > S- 0 0 82 11,-0.4 3,-1.3 1,-0.1 -1,-0.1 -0.837 74.3-165.0 -88.3 106.2 -25.7 11.8 -16.7 58 58 A S T 3 S+ 0 0 105 -2,-0.9 -1,-0.1 1,-0.3 -2,-0.1 0.549 80.9 70.4 -75.8 -8.9 -27.2 14.0 -19.4 59 59 A S T 3 S+ 0 0 95 -3,-0.0 -1,-0.3 2,-0.0 2,-0.3 0.761 78.2 103.8 -68.9 -27.2 -30.7 12.4 -18.9 60 60 A L < + 0 0 62 -3,-1.3 3,-0.0 1,-0.2 -56,-0.0 -0.396 42.1 177.1 -75.7 123.8 -31.0 14.1 -15.5 61 61 A K S S+ 0 0 177 -2,-0.3 -57,-1.6 1,-0.1 2,-0.4 0.676 76.1 53.1 -90.6 -23.2 -33.2 17.2 -15.2 62 62 A V B S-A 3 0A 75 -59,-0.2 -59,-0.2 -61,-0.0 -1,-0.1 -0.944 93.1-118.9-113.2 134.0 -32.6 17.5 -11.4 63 63 A V - 0 0 12 -61,-3.5 -61,-0.4 -2,-0.4 2,-0.2 -0.594 31.5-145.2 -75.5 121.2 -29.0 17.7 -10.2 64 64 A P > - 0 0 33 0, 0.0 3,-0.6 0, 0.0 50,-0.4 -0.571 14.2-112.6 -85.9 159.8 -28.3 14.8 -7.9 65 65 A L T 3 S+ 0 0 54 1,-0.2 50,-0.2 -2,-0.2 3,-0.1 -0.551 95.1 19.7 -82.8 151.8 -26.1 14.9 -4.8 66 66 A S T 3 S+ 0 0 59 48,-3.0 2,-0.3 1,-0.2 -1,-0.2 0.688 98.7 114.0 64.9 22.9 -22.8 13.0 -4.8 67 67 A H S < S- 0 0 112 -3,-0.6 47,-0.4 47,-0.3 -1,-0.2 -0.961 74.8 -93.6-128.0 146.7 -22.6 12.6 -8.5 68 68 A N + 0 0 17 -2,-0.3 -12,-2.7 61,-0.2 -11,-0.4 -0.214 53.7 158.4 -53.9 130.3 -20.2 13.9 -11.1 69 69 A L E -DE 55 112B 1 43,-2.4 43,-2.6 -14,-0.3 2,-0.3 -0.970 34.2-123.6-145.0 165.6 -21.2 17.2 -12.7 70 70 A N E -D 54 0B 3 -16,-2.7 -16,-2.6 -2,-0.3 2,-0.4 -0.807 18.7-153.8-104.7 156.6 -19.6 20.1 -14.5 71 71 A I E +D 53 0B 0 39,-0.4 15,-3.1 -2,-0.3 2,-0.4 -0.982 14.5 176.5-123.8 139.8 -19.9 23.7 -13.5 72 72 A H E -DF 52 85B 5 -20,-1.9 -20,-2.5 -2,-0.4 13,-0.2 -0.999 32.6-107.5-142.5 149.4 -19.7 26.7 -15.7 73 73 A T E -D 51 0B 1 11,-2.5 2,-0.7 -2,-0.4 -22,-0.3 -0.461 24.8-140.1 -67.8 138.7 -20.1 30.4 -15.3 74 74 A X + 0 0 38 -24,-2.7 2,-0.3 -2,-0.2 -1,-0.1 -0.892 50.3 127.4-101.3 103.5 -23.2 32.1 -16.8 75 75 A S - 0 0 20 -2,-0.7 168,-0.1 168,-0.2 9,-0.0 -0.933 51.7-153.7-159.6 135.2 -22.2 35.3 -18.4 76 76 A D S S+ 0 0 72 -2,-0.3 167,-3.1 166,-0.1 2,-0.3 0.726 88.7 69.4 -80.9 -27.1 -22.6 37.0 -21.8 77 77 A L B +Q 242 0F 73 165,-0.2 2,-0.3 167,-0.1 165,-0.2 -0.733 62.0 167.7 -83.7 144.2 -19.4 38.9 -21.2 78 78 A W - 0 0 0 163,-2.9 162,-0.2 -2,-0.3 6,-0.0 -0.867 19.9-174.0-162.2 123.1 -16.1 37.0 -21.1 79 79 A F + 0 0 8 -2,-0.3 -49,-2.0 -50,-0.1 162,-0.1 0.313 62.1 79.1-107.2 5.3 -12.7 38.4 -21.2 80 80 A a S S- 0 0 1 2,-0.2 169,-0.1 -51,-0.1 -48,-0.1 -0.849 70.5-138.2-108.2 149.6 -10.5 35.2 -21.5 81 81 A P S S+ 0 0 2 0, 0.0 168,-3.2 0, 0.0 169,-0.5 0.779 87.6 81.2 -71.1 -24.0 -9.9 33.2 -24.7 82 82 A E S S- 0 0 22 166,-0.2 -2,-0.2 1,-0.2 21,-0.1 -0.213 91.9 -86.8 -76.8 169.4 -10.3 30.1 -22.5 83 83 A S - 0 0 4 20,-0.3 19,-1.3 185,-0.2 164,-0.2 -0.051 21.2-120.1 -71.9 176.0 -13.8 28.6 -21.6 84 84 A K S S+ 0 0 7 162,-3.2 -11,-2.5 17,-0.2 2,-0.3 0.320 74.5 117.8 -89.8 0.2 -16.2 29.3 -18.7 85 85 A I B -F 72 0B 2 161,-0.5 18,-3.1 18,-0.4 -13,-0.3 -0.589 64.1-122.8 -82.4 134.8 -16.0 25.8 -17.5 86 86 A W + 0 0 7 -15,-3.1 -15,-0.3 -2,-0.3 2,-0.3 -0.421 41.6 146.7 -77.3 150.4 -14.6 25.2 -13.9 87 87 A T E -O 100 0D 13 13,-2.7 13,-2.8 16,-0.1 2,-0.4 -0.846 42.5-104.4-158.0-169.9 -11.8 23.0 -13.2 88 88 A V E +O 99 0D 23 21,-0.5 2,-0.3 11,-0.3 11,-0.2 -0.975 32.0 179.9-130.5 137.4 -8.8 22.6 -10.8 89 89 A K E -O 98 0D 64 9,-2.2 9,-2.3 -2,-0.4 2,-0.4 -0.953 29.8-113.9-132.5 154.4 -5.2 23.5 -11.6 90 90 A S E -O 97 0D 99 -2,-0.3 2,-0.4 7,-0.2 7,-0.2 -0.757 31.5-176.3 -84.4 140.2 -2.0 23.3 -9.6 91 91 A S E > > -O 96 0D 9 5,-1.8 5,-2.3 -2,-0.4 3,-1.9 -0.916 20.0-166.8-140.6 108.4 -0.3 26.7 -8.9 92 92 A S G > 5S+ 0 0 115 -2,-0.4 3,-1.5 1,-0.3 -1,-0.1 0.869 94.2 61.5 -65.4 -29.8 3.0 26.9 -7.0 93 93 A I G 3 5S+ 0 0 128 1,-0.3 -1,-0.3 2,-0.1 -2,-0.0 0.464 111.8 38.5 -72.2 -0.6 2.4 30.6 -6.6 94 94 A H G < 5S- 0 0 20 -3,-1.9 -1,-0.3 2,-0.2 -2,-0.2 0.163 116.6-117.0-125.5 16.8 -0.7 29.7 -4.6 95 95 A R T < 5S- 0 0 230 -3,-1.5 2,-0.3 1,-0.1 -3,-0.2 0.856 76.2 -19.7 40.5 50.5 1.0 26.7 -2.9 96 96 A G E - 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