==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 26-NOV-11 3UTU . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.BAUM,T.STEINMETZER,A.HEINE,G.KLEBE . 284 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12623.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 61.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 26.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 1 0.4 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 . 23 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 0 1 2 0 0 0 1 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 . 3 4 0 4 3 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 1 0 1 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 1BL A 0 0 133 0, 0.0 144,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -13.0 13.3 20.7 19.5 2 1AL D > + 0 0 74 3,-0.0 3,-1.5 142,-0.0 143,-0.1 0.062 360.0 148.2-100.6 16.9 9.8 19.3 18.7 3 1 L a T 3 + 0 0 36 1,-0.2 141,-0.2 141,-0.1 142,-0.1 -0.175 61.5 18.1 -56.3 148.9 10.9 15.8 19.6 4 2 L G T 3 S+ 0 0 0 139,-2.9 234,-1.9 1,-0.2 2,-0.6 0.481 92.7 114.6 77.3 2.2 8.3 13.5 21.1 5 3 L L < - 0 0 33 -3,-1.5 -1,-0.2 138,-0.3 232,-0.1 -0.937 60.4-142.4-110.0 108.3 5.3 15.6 19.9 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.1 1,-0.1 3,-1.6 -0.600 5.2-142.0 -79.9 127.8 3.3 13.7 17.4 7 5 L P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 132,-0.1 0.755 102.8 43.1 -52.4 -32.7 1.8 15.6 14.5 8 6 L L T 3 5S+ 0 0 29 131,-0.4 29,-0.1 28,-0.4 -2,-0.1 0.381 130.7 18.6-101.1 1.9 -1.4 13.6 14.5 9 7 L F T X>>S+ 0 0 13 -3,-1.6 5,-2.2 27,-0.1 3,-1.8 0.336 128.4 24.3-135.1 -94.5 -1.9 13.5 18.3 10 8 L E G >45S+ 0 0 31 1,-0.3 3,-1.5 3,-0.2 -5,-0.1 0.853 120.1 56.8 -48.5 -44.5 -0.1 16.0 20.7 11 9 L K G 34> S+ 0 0 43 2,-0.1 3,-1.0 1,-0.1 4,-0.8 0.467 85.4 99.8-128.0 7.1 -4.4 3.7 25.0 19 14CL E H >> S+ 0 0 13 -3,-0.4 4,-1.8 1,-0.2 3,-0.6 0.849 78.6 65.4 -62.4 -25.0 -2.1 6.4 26.1 20 14DL R H 3> S+ 0 0 126 -4,-0.4 4,-2.8 1,-0.3 -1,-0.2 0.885 91.2 63.5 -66.0 -33.1 -4.2 7.0 29.2 21 14EL E H <> S+ 0 0 68 -3,-1.0 4,-1.1 1,-0.2 -1,-0.3 0.851 104.3 48.5 -49.3 -42.9 -3.3 3.5 30.4 22 14FL L H XX S+ 0 0 0 -4,-0.8 3,-0.6 -3,-0.6 4,-0.6 0.956 110.8 48.7 -67.4 -45.8 0.3 4.8 30.6 23 14GL L H >< S+ 0 0 75 -4,-1.8 3,-1.3 1,-0.2 -2,-0.2 0.881 107.4 55.9 -57.5 -44.1 -0.7 8.0 32.5 24 14HL E H 3< S+ 0 0 146 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.770 104.6 53.8 -64.8 -26.5 -2.8 6.0 35.0 25 14IL S H << 0 0 26 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.609 360.0 360.0 -81.3 -11.9 0.3 3.9 35.8 26 14JL Y << 0 0 53 -3,-1.3 -2,-0.1 -4,-0.6 -3,-0.1 0.718 360.0 360.0 -87.6 360.0 2.4 6.9 36.6 27 !* 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 28 17 H V 0 0 21 0, 0.0 189,-0.1 0, 0.0 154,-0.0 0.000 360.0 360.0 360.0-143.4 2.2 -10.4 21.4 29 18 H E + 0 0 112 190,-0.0 187,-0.2 187,-0.0 190,-0.1 -0.850 360.0 131.0 72.2 17.0 -0.9 -9.9 22.3 30 19 H G - 0 0 29 188,-0.1 2,-0.3 152,-0.1 152,-0.2 -0.074 48.6-119.1-108.1-163.1 -0.8 -6.4 21.0 31 20 H S E -A 181 0A 60 150,-2.1 150,-2.0 -2,-0.1 2,-0.2 -0.900 35.1 -82.4-136.0 163.3 -3.1 -4.4 18.8 32 21 H D E -A 180 0A 108 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.515 52.5-119.8 -62.9 136.9 -2.8 -2.6 15.4 33 22 H A - 0 0 7 146,-2.8 2,-0.2 -2,-0.2 -1,-0.1 -0.231 24.6-111.3 -66.2 162.2 -1.3 0.8 15.9 34 23 H E > - 0 0 48 1,-0.1 3,-1.9 2,-0.0 4,-0.3 -0.638 47.2 -82.4 -86.5 158.4 -3.3 3.9 14.9 35 24 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.430 117.0 6.1 -61.1 132.9 -2.0 5.9 12.0 36 25 H G T 3 S+ 0 0 12 -2,-0.1 -28,-0.4 55,-0.1 -1,-0.3 0.589 91.2 126.5 70.0 12.5 0.8 8.3 13.1 37 26 H M S < S+ 0 0 6 -3,-1.9 -2,-0.1 1,-0.3 -31,-0.1 0.822 83.8 22.4 -70.9 -29.7 0.8 6.7 16.6 38 27 H S > + 0 0 13 -4,-0.3 3,-2.3 102,-0.1 -1,-0.3 -0.553 68.8 165.9-136.3 68.7 4.5 6.0 16.5 39 28 H P T 3 S+ 0 0 2 0, 0.0 103,-2.1 0, 0.0 51,-0.1 0.559 76.1 60.3 -71.8 -5.5 6.0 8.4 13.9 40 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.2 103,-0.1 104,-0.2 0.496 77.5 118.9 -93.2 -5.2 9.5 7.6 15.2 41 30 H Q E < -I 57 0B 2 -3,-2.3 49,-1.0 16,-0.2 50,-0.4 -0.401 44.7-168.9 -68.1 132.8 9.2 3.9 14.3 42 31 H V E -IJ 56 89B 0 14,-2.6 14,-1.3 47,-0.2 2,-0.5 -0.947 15.1-146.4-124.9 143.4 11.8 2.7 11.8 43 32 H M E -IJ 55 88B 0 45,-2.2 45,-3.3 -2,-0.4 2,-0.6 -0.964 11.9-145.0-108.9 124.0 12.0 -0.6 9.8 44 33 H L E -IJ 54 87B 1 10,-2.8 9,-2.6 -2,-0.5 10,-1.2 -0.835 26.5-158.7 -81.2 118.7 15.5 -1.9 9.1 45 34 H F E -IJ 52 86B 0 41,-4.2 41,-2.5 -2,-0.6 2,-0.5 -0.896 15.1-133.8-116.9 134.1 15.1 -3.5 5.7 46 35 H R E > -IJ 51 85B 83 5,-2.8 5,-1.0 -2,-0.5 39,-0.2 -0.742 11.8-152.5 -85.1 124.8 17.3 -6.1 4.0 47 36 H K E 5S+I 50 0B 69 37,-1.4 3,-0.3 -2,-0.5 -1,-0.1 0.760 76.3 47.6 -62.8 -43.3 18.1 -5.2 0.4 48 36AH S T 5S+ 0 0 107 1,-0.6 -1,-0.2 36,-0.3 2,-0.1 -0.783 123.0 18.8-156.9 110.2 18.5 -8.8 -0.9 49 37 H P T 5S- 0 0 73 0, 0.0 -1,-0.6 0, 0.0 2,-0.3 0.543 102.2-123.6 -82.3 158.2 16.5 -10.7 -0.3 50 38 H Q E 5 +I 47 0B 61 -3,-0.3 230,-0.4 -2,-0.1 2,-0.3 -0.492 57.5 119.8 -66.8 122.0 13.8 -8.2 0.7 51 39 H E E < -I 46 0B 74 -5,-1.0 -5,-2.8 -2,-0.3 2,-0.1 -0.905 66.9 -80.0-175.7 155.2 12.6 -8.7 4.2 52 40 H L E +I 45 0B 26 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.416 37.5 176.9 -59.5 137.1 12.3 -7.1 7.7 53 41 H L E - 0 0 32 -9,-2.6 2,-0.3 1,-0.5 169,-0.2 0.689 57.8 -43.4-106.5 -42.9 15.6 -7.2 9.6 54 42 H b E -I 44 0B 2 -10,-1.2 -10,-2.8 169,-0.1 -1,-0.5 -0.971 54.7 -92.9-174.4 169.3 14.6 -5.3 12.7 55 43 H G E +I 43 0B 2 169,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.428 40.8 165.4 -91.9 176.9 12.9 -2.3 14.3 56 44 H A E -I 42 0B 0 -14,-1.3 -14,-2.6 -2,-0.2 2,-0.3 -0.924 24.3-119.7-174.9 178.3 14.6 1.0 15.1 57 45 H S E -IK 41 65B 0 8,-2.1 8,-2.7 -2,-0.3 2,-0.5 -0.985 14.3-122.3-144.2 151.0 13.7 4.6 15.9 58 46 H L E + K 0 64B 0 -18,-2.2 86,-2.4 -2,-0.3 6,-0.2 -0.790 29.4 167.1 -91.1 122.1 14.3 8.1 14.5 59 47 H I - 0 0 21 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.556 69.2 -4.8-114.8 -7.8 16.0 10.4 17.0 60 48 H S S S- 0 0 36 3,-1.2 3,-0.2 85,-0.1 -1,-0.2 -0.931 88.7 -80.0-163.9-173.7 16.8 13.2 14.6 61 49 H D S S+ 0 0 77 -2,-0.3 74,-2.9 1,-0.2 72,-0.1 0.713 129.0 22.3 -77.0 -5.4 16.6 14.0 10.9 62 50 H R S S+ 0 0 62 72,-0.2 69,-2.6 1,-0.1 2,-0.4 0.402 108.5 79.6-135.0 8.0 19.7 12.0 10.3 63 51 H W E - L 0 130B 6 -3,-0.2 -4,-2.4 67,-0.2 -3,-1.2 -0.978 47.7-172.4-128.0 137.1 20.1 9.5 13.1 64 52 H V E -KL 58 129B 0 65,-2.4 65,-2.6 -2,-0.4 2,-0.4 -0.948 13.0-148.6-122.7 137.9 18.4 6.2 13.7 65 53 H L E +KL 57 128B 0 -8,-2.7 -8,-2.1 -2,-0.4 2,-0.3 -0.873 29.1 148.9-107.6 136.7 18.8 4.1 17.0 66 54 H T E - L 0 127B 0 61,-2.5 61,-2.0 -2,-0.4 2,-0.4 -0.839 48.1 -73.5-147.5-168.7 18.6 0.3 17.1 67 55 H A > - 0 0 0 -12,-0.4 3,-1.3 59,-0.3 4,-0.4 -0.784 32.5-135.1 -89.9 138.6 19.9 -2.8 18.8 68 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.2 3,-2.0 0.852 103.7 62.7 -60.7 -34.6 23.5 -3.9 18.1 69 57 H H G 34 S+ 0 0 19 1,-0.3 -1,-0.2 2,-0.2 155,-0.0 0.682 91.6 66.6 -69.0 -13.9 22.4 -7.5 17.7 70 58 H b G <4 S+ 0 0 2 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.777 116.9 25.7 -67.2 -26.7 20.4 -6.4 14.7 71 59 H L T <4 S+ 0 0 2 -3,-2.0 9,-2.4 -4,-0.4 2,-0.4 0.684 130.6 29.9-110.3 -33.8 23.6 -5.6 13.0 72 60 H L E < +O 79 0C 38 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.959 54.1 141.7-142.0 114.2 26.3 -7.9 14.6 73 60AH Y E > > -O 78 0C 52 5,-2.5 3,-2.2 -2,-0.4 5,-2.0 -0.590 22.3-171.6-152.3 80.9 25.7 -11.3 16.1 74 60BH P G > 5S+ 0 0 45 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.785 79.7 66.9 -48.6 -37.7 28.6 -13.6 15.4 75 60CH P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.803 111.8 36.6 -56.3 -21.9 27.0 -16.8 16.7 76 60DH W G < 5S- 0 0 181 -3,-2.2 3,-0.1 2,-0.1 0, 0.0 0.200 117.8-109.7-111.2 9.9 24.5 -16.6 13.8 77 60EH D T < 5 + 0 0 153 -3,-1.8 2,-0.6 -4,-0.2 -5,-0.0 0.803 66.0 155.1 62.4 32.0 27.0 -15.3 11.3 78 60FH K E < +O 73 0C 47 -5,-2.0 -5,-2.5 1,-0.1 -1,-0.2 -0.772 4.5 138.8 -95.4 122.6 25.3 -11.9 11.4 79 60GH N E -O 72 0C 116 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.387 25.8-175.6-154.4 73.1 27.5 -9.0 10.4 80 60HH F - 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