==== 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 4IHZ . 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) . 14903.0 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 . 106 32.3 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 . 1 0.3 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 . 24 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 9.1 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 . 6 1.8 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 . 16 2 2 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 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 A 0 0 113 0, 0.0 2,-0.6 0, 0.0 61,-0.0 0.000 360.0 360.0 360.0 161.9 -52.6 -12.1 21.4 2 2 A I - 0 0 13 61,-0.4 61,-3.2 6,-0.0 2,-0.3 -0.866 360.0-145.1 -93.0 121.5 -48.9 -13.0 21.1 3 3 A L B > -A 62 0A 41 -2,-0.6 3,-1.2 59,-0.2 50,-0.4 -0.721 12.3-113.1 -98.2 140.1 -47.1 -9.9 19.9 4 4 A T T 3 S+ 0 0 33 57,-2.3 50,-0.2 -2,-0.3 -1,-0.1 -0.412 99.0 10.9 -64.0 138.7 -44.1 -9.8 17.5 5 5 A G T 3 S+ 0 0 38 48,-1.4 -1,-0.2 1,-0.2 49,-0.1 0.645 98.7 117.8 71.4 13.5 -40.8 -8.6 19.1 6 6 A V < - 0 0 21 -3,-1.2 47,-0.5 47,-0.2 2,-0.2 -0.949 67.8-116.9-112.9 133.3 -42.2 -8.8 22.6 7 7 A P - 0 0 33 0, 0.0 156,-2.6 0, 0.0 2,-0.4 -0.517 34.2-177.9 -79.1 139.6 -40.5 -11.2 25.0 8 8 A Y E -BC 51 162B 12 43,-2.6 43,-2.7 154,-0.3 2,-0.5 -0.985 25.4-130.1-131.0 142.0 -42.5 -14.2 26.5 9 9 A Y E - C 0 161B 50 152,-3.2 152,-2.3 -2,-0.4 2,-0.6 -0.825 22.1-139.6 -83.8 129.4 -41.7 -16.9 28.9 10 10 A I E + C 0 160B 9 -2,-0.5 9,-0.5 39,-0.4 150,-0.2 -0.790 32.7 173.6 -85.2 122.6 -42.7 -20.3 27.6 11 11 A L E - C 0 159B 4 148,-2.6 148,-2.7 -2,-0.6 7,-0.1 -0.978 38.4-100.7-131.6 145.1 -44.3 -22.2 30.5 12 12 A P E > - C 0 158B 7 0, 0.0 3,-1.3 0, 0.0 146,-0.3 -0.337 39.9-116.3 -55.8 146.6 -46.0 -25.6 30.8 13 13 A S T 3 S+ 0 0 47 144,-2.7 145,-0.1 1,-0.3 147,-0.0 0.794 111.5 27.1 -58.7 -31.2 -49.7 -25.1 31.0 14 14 A T T 3 S+ 0 0 133 143,-0.3 2,-0.3 145,-0.0 -1,-0.3 0.035 115.5 63.4-121.5 29.1 -49.9 -26.5 34.5 15 15 A S < - 0 0 42 -3,-1.3 0, 0.0 2,-0.1 0, 0.0 -0.961 61.7-142.3-147.8 157.6 -46.5 -25.8 36.0 16 16 A R S S+ 0 0 153 -2,-0.3 2,-1.1 -5,-0.1 25,-0.1 0.327 70.6 110.4 -99.8 0.9 -44.2 -22.8 36.9 17 17 A A + 0 0 6 28,-0.2 30,-0.2 1,-0.1 25,-0.1 -0.693 49.5 176.8 -84.2 100.8 -41.0 -24.6 35.8 18 18 A G - 0 0 0 28,-2.9 23,-2.9 -2,-1.1 2,-0.3 0.138 21.2 -94.1 -90.5-155.3 -39.9 -22.8 32.6 19 19 A F E +Jk 40 48C 9 28,-0.7 30,-2.4 -9,-0.5 21,-0.2 -0.919 26.6 179.2-136.6 147.1 -37.0 -23.1 30.3 20 20 A S E -J 39 0C 5 19,-2.6 19,-2.6 -2,-0.3 5,-0.1 -0.996 39.2-101.1-143.4 142.8 -33.5 -21.8 29.6 21 21 A P E >> -J 38 0C 2 0, 0.0 4,-1.0 0, 0.0 3,-0.9 -0.363 40.3-121.6 -49.5 137.1 -30.7 -22.5 27.1 22 22 A D H >> S+ 0 0 36 15,-2.6 4,-2.0 1,-0.2 3,-0.6 0.847 108.2 63.9 -56.4 -34.7 -28.2 -24.7 28.9 23 23 A N H 3>>S+ 0 0 5 1,-0.3 4,-2.1 14,-0.2 5,-0.5 0.863 100.9 52.7 -63.8 -28.2 -25.3 -22.2 28.3 24 24 A L H <45S+ 0 0 23 -3,-0.9 -1,-0.3 2,-0.2 -2,-0.2 0.810 105.4 53.8 -75.9 -25.5 -27.2 -19.7 30.5 25 25 A R H <<5S+ 0 0 75 -4,-1.0 -2,-0.2 -3,-0.6 -1,-0.2 0.925 111.1 45.8 -72.2 -38.4 -27.6 -22.2 33.3 26 26 A K H <5S- 0 0 143 -4,-2.0 -2,-0.2 2,-0.1 -1,-0.2 0.882 90.0-162.1 -70.9 -38.4 -23.8 -22.9 33.3 27 27 A N T <5 + 0 0 91 -4,-2.1 2,-0.3 -5,-0.2 -3,-0.1 0.765 49.3 106.9 61.7 30.0 -23.1 -19.1 33.2 28 28 A T S + 0 0 12 -2,-0.3 3,-0.6 -3,-0.1 68,-0.1 -0.653 22.2 170.5-137.2 79.0 -21.8 -25.0 21.9 34 34 A P T 3 S+ 0 0 93 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.711 82.6 20.6 -65.5 -21.4 -22.5 -27.8 19.4 35 35 A L T 3 + 0 0 48 2,-0.1 2,-1.4 65,-0.0 67,-0.1 -0.520 68.8 176.1-150.3 74.5 -25.7 -28.8 21.2 36 36 A D < - 0 0 8 -3,-0.6 65,-1.8 65,-0.3 -3,-0.0 -0.667 22.8-159.3 -89.8 93.0 -27.1 -26.0 23.4 37 37 A L B -N 100 0D 9 -2,-1.4 -15,-2.6 63,-0.2 2,-0.7 -0.167 19.6-122.6 -68.7 163.1 -30.3 -27.6 24.7 38 38 A I E -J 21 0C 0 61,-0.7 111,-2.2 111,-0.3 2,-0.3 -0.943 42.5-173.2-106.7 112.0 -33.3 -25.8 26.1 39 39 A T E -JL 20 148C 1 -19,-2.6 -19,-2.6 -2,-0.7 2,-0.3 -0.757 23.6-109.3-115.4 157.4 -33.8 -27.3 29.5 40 40 A Q E -J 19 0C 3 107,-2.4 2,-1.2 -2,-0.3 107,-0.4 -0.603 16.9-138.1 -89.0 135.4 -36.4 -27.0 32.2 41 41 A L > + 0 0 32 -23,-2.9 5,-1.9 5,-0.3 -23,-0.3 -0.748 44.2 152.5 -92.1 91.7 -35.7 -25.2 35.5 42 42 A R B 5 +P 45 0E 65 -2,-1.2 -1,-0.2 3,-0.2 -26,-0.1 0.812 37.6 75.2 -94.6 -36.9 -37.3 -27.6 37.8 43 43 A F T 5S+ 0 0 171 1,-0.5 -1,-0.2 2,-0.1 -26,-0.0 -0.819 123.7 6.6-131.8 92.0 -35.8 -27.6 41.3 44 44 A P T 5S- 0 0 74 0, 0.0 -1,-0.5 0, 0.0 2,-0.2 0.618 109.0-115.8 -82.2 160.8 -36.9 -25.1 42.4 45 45 A P B 5 -P 42 0E 39 0, 0.0 2,-0.3 0, 0.0 -3,-0.2 -0.443 39.4-175.9 -63.4 128.6 -39.3 -24.2 39.5 46 46 A R < - 0 0 139 -5,-1.9 -28,-2.9 -2,-0.2 -5,-0.3 -0.955 35.1-120.6-129.8 152.4 -38.1 -21.0 37.9 47 47 A I - 0 0 71 -2,-0.3 -28,-0.7 1,-0.2 2,-0.3 0.726 49.2-151.3 -70.0 -22.8 -39.7 -19.0 35.2 48 48 A G B -k 19 0C 16 -30,-0.3 -28,-0.2 -39,-0.1 -1,-0.2 -0.610 31.0 -42.2 98.2-150.2 -36.7 -19.3 32.9 49 49 A V - 0 0 31 -30,-2.4 -39,-0.4 -2,-0.3 -30,-0.2 -0.976 61.0-115.7-127.0 134.7 -35.5 -17.0 30.1 50 50 A P - 0 0 15 0, 0.0 24,-2.9 0, 0.0 2,-0.3 -0.150 22.7-150.4 -74.3 167.5 -37.8 -15.3 27.7 51 51 A V E -BD 8 73B 2 -43,-2.7 -43,-2.6 22,-0.3 2,-0.4 -0.896 6.1-138.2-126.0 165.1 -38.1 -15.7 23.9 52 52 A I E - D 0 72B 9 20,-2.4 20,-2.0 -2,-0.3 2,-0.5 -0.975 14.4-143.7-125.0 137.4 -39.1 -13.5 21.0 53 53 A F E - D 0 71B 0 -47,-0.5 -48,-1.4 -2,-0.4 18,-0.2 -0.868 11.8-170.4-101.8 130.2 -41.2 -14.8 18.1 54 54 A T E - D 0 70B 24 16,-2.7 16,-2.7 -2,-0.5 4,-0.1 -0.934 16.4-143.7-121.1 105.1 -40.5 -13.5 14.6 55 55 A P E - D 0 69B 2 0, 0.0 14,-0.3 0, 0.0 13,-0.1 -0.288 26.1-112.0 -63.6 154.3 -43.1 -14.5 12.1 56 56 A Q S S+ 0 0 97 12,-2.5 2,-1.1 1,-0.2 13,-0.1 0.839 121.9 57.1 -57.6 -34.9 -42.0 -15.3 8.5 57 57 A N S > S- 0 0 86 11,-0.3 3,-1.9 1,-0.1 -1,-0.2 -0.801 82.1-172.5 -88.2 90.8 -43.8 -12.1 7.5 58 58 A S T 3 S+ 0 0 79 -2,-1.1 -1,-0.1 1,-0.3 -2,-0.1 0.562 73.2 70.2 -70.7 -6.6 -41.7 -10.1 10.0 59 59 A S T 3 S+ 0 0 103 -3,-0.1 -1,-0.3 2,-0.0 2,-0.1 0.541 74.0 104.6 -83.5 -13.0 -43.9 -7.0 9.4 60 60 A L < - 0 0 59 -3,-1.9 3,-0.0 1,-0.1 -56,-0.0 -0.482 58.3-156.8 -67.1 140.7 -46.9 -8.5 11.2 61 61 A K S S+ 0 0 154 -2,-0.1 -57,-2.3 1,-0.1 2,-0.4 0.738 80.4 54.5 -91.6 -25.7 -47.5 -7.0 14.7 62 62 A V B S-A 3 0A 59 -59,-0.2 -59,-0.2 -61,-0.0 -1,-0.1 -0.909 90.2-122.5-106.5 132.9 -49.4 -10.0 16.0 63 63 A V - 0 0 5 -61,-3.2 -61,-0.4 -2,-0.4 2,-0.2 -0.651 29.7-135.2 -72.3 119.0 -47.8 -13.5 15.7 64 64 A P > - 0 0 38 0, 0.0 3,-0.6 0, 0.0 50,-0.4 -0.511 14.5-123.0 -78.5 145.7 -50.2 -15.7 13.7 65 65 A L T 3 S+ 0 0 55 1,-0.2 50,-0.2 -2,-0.2 3,-0.1 -0.491 92.7 21.8 -76.1 156.8 -50.9 -19.2 14.9 66 66 A S T 3 S+ 0 0 69 48,-2.9 2,-0.3 1,-0.2 -1,-0.2 0.817 101.8 113.4 58.1 35.3 -50.2 -22.1 12.7 67 67 A H S < S- 0 0 55 -3,-0.6 47,-0.4 47,-0.3 -1,-0.2 -0.998 76.1 -92.1-143.1 134.2 -47.7 -20.0 10.7 68 68 A N + 0 0 12 -2,-0.3 -12,-2.5 61,-0.2 -11,-0.3 -0.181 53.7 160.4 -48.1 132.9 -43.8 -20.3 10.3 69 69 A L E -DE 55 112B 0 43,-2.4 43,-2.9 -14,-0.3 2,-0.3 -0.958 35.0-124.9-145.8 162.6 -41.9 -18.3 12.8 70 70 A N E -D 54 0B 1 -16,-2.7 -16,-2.7 -2,-0.3 2,-0.4 -0.801 21.1-153.7-100.4 156.2 -38.4 -18.1 14.3 71 71 A I E +D 53 0B 0 39,-0.3 15,-3.1 -2,-0.3 2,-0.3 -0.988 14.3 178.1-126.8 136.0 -37.8 -18.2 18.0 72 72 A H E -DF 52 85B 6 -20,-2.0 -20,-2.4 -2,-0.4 13,-0.2 -0.995 32.3-107.9-137.2 152.0 -34.8 -16.7 19.8 73 73 A T E -D 51 0B 1 11,-2.4 2,-0.8 -2,-0.3 -22,-0.3 -0.534 24.8-138.7 -73.6 138.7 -33.8 -16.4 23.3 74 74 A X + 0 0 39 -24,-2.9 2,-0.3 -2,-0.2 -1,-0.1 -0.864 52.2 127.1 -99.6 101.6 -34.0 -12.8 24.9 75 75 A S - 0 0 22 -2,-0.8 168,-0.1 168,-0.2 -2,-0.0 -0.903 51.2-155.5-158.2 132.5 -30.8 -12.5 26.9 76 76 A D S S+ 0 0 66 -2,-0.3 167,-2.8 166,-0.1 2,-0.3 0.742 87.6 70.2 -79.0 -24.9 -28.0 -9.9 27.1 77 77 A L B +Q 242 0F 71 165,-0.2 2,-0.3 167,-0.1 165,-0.2 -0.725 61.1 165.8 -86.7 138.6 -25.7 -12.6 28.5 78 78 A W - 0 0 0 163,-2.8 162,-0.2 -2,-0.3 6,-0.0 -0.818 19.9-173.3-156.0 125.0 -24.7 -15.3 26.1 79 79 A F + 0 0 8 -2,-0.3 -49,-2.6 -50,-0.1 -47,-0.1 0.373 62.5 79.9-105.1 5.5 -21.8 -17.7 26.7 80 80 A a S S- 0 0 1 2,-0.2 169,-0.1 -51,-0.2 160,-0.1 -0.788 71.4-137.8-109.0 152.1 -21.8 -19.4 23.3 81 81 A P S S+ 0 0 2 0, 0.0 168,-2.9 0, 0.0 169,-0.4 0.802 85.5 80.9 -73.5 -25.4 -20.2 -18.1 20.1 82 82 A E S S- 0 0 21 166,-0.2 -2,-0.2 1,-0.2 21,-0.1 -0.169 92.0 -81.5 -79.0 172.4 -23.3 -19.4 18.2 83 83 A S - 0 0 5 20,-0.3 19,-1.1 19,-0.2 164,-0.2 -0.086 22.2-124.8 -71.0 174.4 -26.6 -17.5 17.9 84 84 A K S S+ 0 0 4 162,-2.9 -11,-2.4 17,-0.2 2,-0.3 0.287 74.5 118.0 -92.5 5.7 -29.6 -17.3 20.3 85 85 A I B -F 72 0B 2 161,-0.4 18,-3.0 18,-0.4 -13,-0.3 -0.586 65.6-122.0 -86.6 134.4 -31.9 -18.6 17.5 86 86 A W + 0 0 5 -15,-3.1 -15,-0.3 -2,-0.3 2,-0.2 -0.420 42.8 146.7 -75.9 148.3 -33.7 -21.9 18.0 87 87 A T E -O 100 0D 15 13,-2.6 13,-2.3 16,-0.1 2,-0.4 -0.824 42.7-100.7-155.1-170.5 -33.3 -24.8 15.6 88 88 A V E -O 99 0D 24 21,-0.5 2,-0.3 -2,-0.2 11,-0.2 -0.991 32.2-178.1-128.2 140.5 -33.3 -28.6 15.8 89 89 A K E -O 98 0D 61 9,-2.5 9,-2.7 -2,-0.4 2,-0.3 -0.938 28.7-113.9-132.3 155.3 -30.3 -30.9 15.7 90 90 A S E -O 97 0D 98 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.713 32.5-177.9 -86.2 140.9 -29.8 -34.6 15.8 91 91 A S E > -O 96 0D 13 5,-1.8 5,-2.3 -2,-0.3 3,-0.4 -0.905 21.8-167.5-142.1 113.6 -28.1 -36.1 18.9 92 92 A S T > 5S+ 0 0 116 -2,-0.3 3,-1.5 1,-0.2 -1,-0.1 0.887 94.1 59.4 -68.6 -32.8 -27.3 -39.8 19.3 93 93 A I T 3 5S+ 0 0 123 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.845 112.3 40.1 -59.6 -33.8 -26.6 -39.1 23.1 94 94 A H T 3 5S- 0 0 18 -3,-0.4 -1,-0.3 2,-0.2 -2,-0.2 0.287 115.4-117.7-101.5 13.3 -30.2 -37.9 23.3 95 95 A R T < 5S- 0 0 194 -3,-1.5 2,-0.3 -4,-0.2 -3,-0.2 0.835 76.4 -15.6 51.7 38.4 -31.6 -40.6 21.1 96 96 A G E - 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