==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-MAR-03 1OOK . COMPND 2 MOLECULE: HUMAN ALPHA THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR K.I.VARUGHESE,R.CELIKEL,Z.M.RUGGERI . 582 4 7 6 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26727.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 338 58.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 87 14.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.5 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 . 50 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 33 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.9 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 1 1 1 1 1 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 . 4 0 8 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 PARALLEL BRIDGES PER LADDER . 5 5 0 4 4 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 . 2 0 0 0 0 1 0 0 1 1 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 1HA T 0 0 160 0, 0.0 2,-0.4 0, 0.0 291,-0.1 0.000 360.0 360.0 360.0 -39.4 12.7 -49.7 114.9 2 1GA F + 0 0 137 1,-0.1 294,-0.1 290,-0.1 0, 0.0 -0.780 360.0 169.5 -97.2 131.5 11.8 -48.1 111.6 3 1FA G - 0 0 6 -2,-0.4 69,-0.3 67,-0.0 70,-0.3 0.778 37.4-133.2-103.6 -38.4 12.5 -44.4 110.9 4 1EA S S S+ 0 0 16 67,-0.1 68,-3.2 68,-0.1 69,-0.2 0.948 81.6 48.6 80.0 86.6 11.9 -44.1 107.2 5 1DA G S > S+ 0 0 12 1,-0.3 3,-0.6 66,-0.2 4,-0.2 0.061 78.5 103.1 148.3 -31.7 14.6 -42.2 105.4 6 1CA E T 3 + 0 0 83 2,-0.2 -1,-0.3 1,-0.2 150,-0.1 0.016 63.5 51.2 -70.1-177.7 18.0 -43.5 106.6 7 1BA A T 3 S+ 0 0 80 1,-0.2 -1,-0.2 -3,-0.1 149,-0.0 0.205 120.6 48.2 71.9 -19.9 20.3 -45.9 104.6 8 1AA D S X S+ 0 0 55 -3,-0.6 3,-1.1 147,-0.1 -2,-0.2 0.430 90.0 122.3-120.6 -14.4 19.7 -43.2 102.0 9 1 A a T 3 + 0 0 14 1,-0.2 146,-0.3 -4,-0.2 147,-0.1 0.017 66.5 24.0 -50.9 154.5 20.5 -40.3 104.4 10 2 A G T 3 S+ 0 0 0 144,-2.5 246,-0.9 245,-0.2 2,-0.6 0.495 91.2 111.8 67.9 4.6 23.2 -37.8 103.7 11 3 A L < - 0 0 35 -3,-1.1 -1,-0.1 143,-0.3 244,-0.1 -0.950 61.3-142.5-114.5 112.5 23.2 -38.4 99.9 12 4 A R > > - 0 0 0 -2,-0.6 3,-1.9 1,-0.1 5,-1.8 -0.612 6.5-142.8 -81.7 124.2 21.9 -35.3 98.0 13 5 A P T 3 5S+ 0 0 14 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.849 103.6 44.1 -49.6 -41.1 19.7 -35.9 94.9 14 6 A L T 3 5S+ 0 0 30 136,-0.5 34,-0.1 33,-0.3 136,-0.1 0.512 129.8 18.3 -86.5 -3.2 21.3 -32.9 93.2 15 7 A F T X >S+ 0 0 13 -3,-1.9 5,-3.2 32,-0.1 3,-1.3 0.532 126.2 26.8-127.9 -85.0 24.9 -33.8 94.1 16 8 A E G > 5S+ 0 0 25 1,-0.3 3,-1.8 3,-0.2 -5,-0.1 0.920 122.8 52.8 -53.0 -46.1 26.2 -37.1 95.4 17 9 A K G 3 - 0 0 8 -2,-0.4 3,-0.5 1,-0.1 4,-0.3 -0.367 35.7 -97.8 -80.2 167.8 29.1 -28.5 95.4 23 14AA K T 3 S+ 0 0 164 1,-0.2 -1,-0.1 2,-0.1 4,-0.0 0.654 113.7 23.5 -60.5 -21.9 31.4 -25.5 95.1 24 14BA T T >> S+ 0 0 29 2,-0.1 3,-1.4 1,-0.1 4,-0.8 0.389 84.2 100.7-129.8 6.0 33.0 -25.7 98.6 25 14CA E H <> S+ 0 0 1 -3,-0.5 4,-1.9 1,-0.3 5,-0.1 0.742 79.0 68.2 -64.9 -17.0 32.7 -29.3 99.9 26 14DA R H 3> S+ 0 0 161 -4,-0.3 4,-2.6 1,-0.2 -1,-0.3 0.830 90.6 61.0 -67.9 -32.1 36.4 -29.6 98.8 27 14EA E H <> S+ 0 0 71 -3,-1.4 4,-0.8 2,-0.2 -1,-0.2 0.902 105.3 48.3 -60.9 -39.6 37.3 -27.2 101.6 28 14FA L H >< S+ 0 0 0 -4,-0.8 3,-1.0 1,-0.2 144,-0.5 0.956 111.5 47.6 -66.4 -50.2 35.8 -29.7 104.0 29 14GA L H >< S+ 0 0 52 -4,-1.9 3,-1.5 1,-0.2 -2,-0.2 0.874 107.0 56.9 -59.5 -39.9 37.7 -32.7 102.6 30 14HA E H >< S+ 0 0 120 -4,-2.6 3,-1.1 1,-0.3 -1,-0.2 0.740 97.3 64.1 -66.0 -20.9 41.0 -30.8 102.5 31 14IA S T << S+ 0 0 18 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.590 85.3 73.7 -78.8 -9.7 40.7 -30.2 106.3 32 14JA Y T < S+ 0 0 35 -3,-1.5 2,-0.4 -4,-0.3 -1,-0.2 0.449 84.5 82.8 -81.6 0.7 40.9 -33.9 106.9 33 14KA I S < S- 0 0 109 -3,-1.1 0, 0.0 -4,-0.1 0, 0.0 -0.905 99.5 -96.2-109.1 132.3 44.7 -33.8 106.1 34 14LA D - 0 0 115 -2,-0.4 -2,-0.1 1,-0.2 136,-0.0 -0.199 30.7-160.4 -47.0 116.4 47.2 -32.7 108.7 35 14MA G 0 0 67 -4,-0.2 -1,-0.2 1,-0.2 -3,-0.0 0.353 360.0 360.0 -83.9 6.7 47.8 -29.0 108.1 36 15 A R 0 0 257 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 -0.421 360.0 360.0 72.8 360.0 51.1 -29.2 110.0 37 !* 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 38 16 B I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 124.3 25.0 -16.7 109.1 39 17 B V B -A 236 0A 11 197,-2.8 197,-1.5 1,-0.2 143,-0.1 -0.827 360.0 -2.1-101.8 133.0 27.8 -14.1 109.1 40 18 B E S S+ 0 0 131 -2,-0.4 -1,-0.2 141,-0.4 194,-0.2 0.820 101.7 119.4 62.2 33.1 30.4 -13.9 106.3 41 19 B G - 0 0 29 -3,-0.4 2,-0.3 159,-0.1 159,-0.2 -0.226 56.7-117.2-106.7-159.1 29.0 -16.9 104.5 42 20 B S E -B 199 0B 69 157,-2.5 157,-2.4 -2,-0.1 2,-0.1 -0.918 34.0 -75.8-141.2 167.1 27.7 -17.2 101.0 43 21 B D E -B 198 0B 104 -2,-0.3 155,-0.2 155,-0.2 2,-0.1 -0.403 53.0-120.7 -62.9 136.5 24.5 -18.0 99.2 44 22 B A - 0 0 6 153,-2.6 2,-0.1 59,-0.1 -1,-0.1 -0.459 22.7-114.3 -77.7 152.1 23.8 -21.8 99.1 45 23 B E > - 0 0 60 -2,-0.1 3,-2.0 1,-0.1 4,-0.3 -0.494 48.7 -80.5 -80.0 157.6 23.5 -23.6 95.9 46 24 B I T 3 S+ 0 0 82 1,-0.3 -1,-0.1 -2,-0.1 57,-0.1 -0.376 116.0 2.9 -61.6 129.3 20.1 -25.2 95.1 47 25 B G T 3 S+ 0 0 12 -2,-0.1 -33,-0.3 55,-0.1 -1,-0.3 0.633 91.6 128.5 69.5 13.5 19.6 -28.5 96.9 48 26 B M S < S+ 0 0 10 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.764 84.9 22.5 -70.6 -25.8 23.0 -28.1 98.6 49 27 B S S > S+ 0 0 11 -4,-0.3 3,-3.0 102,-0.1 -1,-0.3 -0.430 72.1 169.1-141.0 61.3 21.4 -28.7 102.0 50 28 B P T 3 S+ 0 0 4 0, 0.0 103,-1.5 0, 0.0 51,-0.2 0.545 76.4 60.8 -51.8 -14.4 18.2 -30.6 101.3 51 29 B W T 3 S+ 0 0 2 101,-0.2 18,-1.6 103,-0.1 104,-0.1 0.478 74.8 123.9 -93.9 -5.3 17.8 -31.4 105.0 52 30 B Q E < -K 68 0C 2 -3,-3.0 49,-0.9 16,-0.2 2,-0.4 -0.333 43.8-165.8 -58.9 131.6 17.5 -27.7 105.9 53 31 B V E -KL 67 100C 0 14,-2.6 14,-1.0 47,-0.2 2,-0.5 -0.959 13.6-146.6-126.4 142.2 14.3 -27.0 107.8 54 32 B M E -KL 66 99C 0 45,-2.9 45,-2.8 -2,-0.4 2,-0.7 -0.908 8.4-148.8-108.9 122.8 12.6 -23.7 108.7 55 33 B L E -KL 65 98C 0 10,-2.8 9,-2.5 -2,-0.5 10,-1.2 -0.828 24.3-167.1 -90.3 118.3 10.7 -23.4 111.9 56 34 B F E -KL 63 97C 27 41,-2.7 41,-2.4 -2,-0.7 2,-0.4 -0.897 16.4-136.1-113.6 134.9 7.9 -20.9 111.2 57 35 B R E > -KL 62 96C 48 5,-3.2 5,-1.1 -2,-0.4 39,-0.2 -0.741 7.4-152.1 -90.0 133.6 5.7 -19.2 113.7 58 36 B K T 5S+ 0 0 38 37,-2.5 3,-0.2 -2,-0.4 -1,-0.1 0.936 76.4 52.3 -68.1 -50.1 2.0 -19.1 112.8 59 36AB S T 5S+ 0 0 34 36,-0.4 -1,-0.3 1,-0.4 2,-0.2 -0.931 122.2 15.9-144.7 114.4 1.0 -15.9 114.6 60 37 B P T 5S- 0 0 29 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.653 104.5-120.7 -74.5 166.4 2.5 -13.6 114.1 61 38 B Q T 5 + 0 0 46 462,-0.3 2,-0.3 -2,-0.2 -3,-0.2 -0.626 56.7 134.5 -75.8 117.9 4.1 -15.1 111.0 62 39 B E E < -K 57 0C 51 -5,-1.1 -5,-3.2 -2,-0.6 2,-0.4 -0.973 59.4-109.5-164.3 149.4 7.8 -15.1 111.4 63 40 B L E +K 56 0C 24 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.660 37.8 170.7 -77.6 128.1 10.9 -17.3 110.9 64 41 B L E - 0 0 28 -9,-2.5 2,-0.3 -2,-0.4 176,-0.2 0.649 52.7 -18.6-115.6 -17.1 12.1 -18.2 114.4 65 42 B b E -K 55 0C 2 -10,-1.2 -10,-2.8 176,-0.1 -1,-0.3 -0.991 56.5-103.3-175.5 170.4 14.8 -20.8 113.9 66 43 B G E +K 54 0C 3 176,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.417 34.8 168.6 -99.0 177.8 16.5 -23.4 111.8 67 44 B A E -K 53 0C 0 -14,-1.0 -14,-2.6 -2,-0.1 2,-0.3 -0.960 23.2-121.3-174.1 175.4 16.2 -27.2 112.0 68 45 B S E -KM 52 76C 0 8,-2.4 8,-3.0 -2,-0.3 2,-0.5 -0.980 14.5-127.1-139.3 151.3 17.1 -30.4 110.2 69 46 B L E + M 0 75C 0 -18,-1.6 86,-2.3 -2,-0.3 6,-0.2 -0.841 25.8 171.0 -96.5 124.4 15.2 -33.4 108.7 70 47 B I - 0 0 15 4,-2.6 2,-0.3 -2,-0.5 5,-0.2 0.450 69.0 -5.1-111.5 -3.7 16.6 -36.7 109.9 71 48 B S S S- 0 0 3 3,-1.0 -66,-0.2 -66,-0.1 -1,-0.2 -0.943 89.9 -76.4-169.1-178.8 13.8 -38.9 108.5 72 49 B D S S+ 0 0 23 -68,-3.2 74,-2.6 -69,-0.3 -67,-0.1 0.557 130.4 20.0 -72.5 -4.1 10.5 -38.7 106.7 73 50 B R S S+ 0 0 37 -70,-0.3 69,-3.0 72,-0.2 2,-0.5 0.419 107.4 83.1-143.1 1.4 8.8 -37.7 110.0 74 51 B W E - N 0 141C 11 67,-0.2 -4,-2.6 -71,-0.1 -3,-1.0 -0.932 46.4-173.0-120.3 133.6 11.4 -36.4 112.4 75 52 B V E -MN 69 140C 0 65,-2.9 65,-2.8 -2,-0.5 2,-0.4 -0.957 10.7-151.4-122.1 137.3 13.0 -33.0 112.7 76 53 B L E +MN 68 139C 0 -8,-3.0 -8,-2.4 -2,-0.4 2,-0.2 -0.890 28.1 146.8-109.2 136.9 15.9 -32.0 115.0 77 54 B T E - N 0 138C 0 61,-2.3 61,-2.0 -2,-0.4 2,-0.4 -0.856 49.9 -71.6-150.5-174.7 16.3 -28.5 116.4 78 55 B A > - 0 0 0 -12,-0.4 3,-1.6 -2,-0.2 4,-0.4 -0.743 34.2-136.0 -89.8 134.6 17.6 -26.5 119.4 79 56 B A G >> S+ 0 0 0 -2,-0.4 4,-2.8 1,-0.3 3,-2.2 0.888 102.2 60.3 -55.8 -43.2 15.5 -26.7 122.5 80 57 B H G 34 S+ 0 0 1 1,-0.3 -1,-0.3 2,-0.2 9,-0.0 0.582 90.0 71.0 -66.5 -7.6 15.8 -23.0 123.2 81 58 B b G <4 S+ 0 0 0 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.690 116.7 23.2 -76.2 -20.1 14.1 -22.3 119.9 82 59 B L T <4 S+ 0 0 1 -3,-2.2 9,-3.1 -4,-0.4 2,-0.4 0.733 132.3 30.9-111.9 -41.2 11.0 -23.6 121.6 83 60 B L E < +Q 90 0D 42 -4,-2.8 -1,-0.3 7,-0.2 7,-0.2 -0.966 53.6 142.2-132.1 117.5 11.5 -23.2 125.3 84 60AB Y E > > -Q 89 0D 14 5,-2.7 3,-2.4 -2,-0.4 5,-1.8 -0.570 21.8-172.2-153.0 80.7 13.5 -20.4 127.0 85 60BB P G > 5S+ 0 0 44 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 0.777 79.6 69.8 -43.7 -40.7 11.8 -19.3 130.2 86 60CB P G 3 5S+ 0 0 64 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.706 110.7 34.0 -57.5 -19.4 14.2 -16.4 130.8 87 60DB W G < 5S- 0 0 137 -3,-2.4 3,-0.1 2,-0.1 0, 0.0 0.140 117.1-111.5-118.4 16.3 12.6 -14.6 127.8 88 60EB D T < 5 + 0 0 117 -3,-2.4 2,-0.5 1,-0.2 -5,-0.0 0.773 65.9 154.1 59.9 27.2 9.1 -16.0 128.4 89 60FB K E < +Q 84 0D 44 -5,-1.8 -5,-2.7 -9,-0.0 -1,-0.2 -0.779 6.4 149.3 -92.5 127.0 9.4 -18.2 125.3 90 60GB N E -Q 83 0D 110 -2,-0.5 2,-0.4 -7,-0.2 -7,-0.2 -0.608 20.5-171.7-158.0 88.3 7.3 -21.4 125.3 91 60HB F - 0 0 29 -9,-3.1 2,-0.2 -2,-0.1 -2,-0.0 -0.709 6.3-157.3 -91.6 133.2 6.1 -22.6 121.9 92 60IB T >> - 0 0 62 -2,-0.4 3,-1.6 1,-0.1 4,-0.6 -0.523 35.6 -96.9-101.4 169.1 3.7 -25.5 121.6 93 61 B E G >4 S+ 0 0 37 1,-0.3 3,-1.1 2,-0.2 25,-0.5 0.889 123.2 53.2 -50.6 -45.2 2.9 -27.8 118.7 94 62 B N G 34 S+ 0 0 116 1,-0.2 -1,-0.3 23,-0.1 -3,-0.0 0.622 99.7 62.9 -70.0 -13.9 -0.0 -25.7 117.6 95 63 B D G <4 S+ 0 0 66 -3,-1.6 -37,-2.5 -37,-0.1 -36,-0.4 0.604 101.2 57.8 -86.8 -11.6 2.0 -22.5 117.4 96 64 B L E << -L 57 0C 1 -3,-1.1 22,-0.5 -4,-0.6 2,-0.3 -0.827 51.4-167.8-127.3 162.4 4.4 -23.6 114.7 97 65 B L E -LO 56 117C 3 -41,-2.4 -41,-2.7 -2,-0.3 2,-0.4 -0.880 22.4-134.7-132.3 160.3 4.7 -24.9 111.1 98 66 B V E -LO 55 116C 0 18,-2.4 18,-2.7 -2,-0.3 2,-0.5 -0.989 11.1-156.8-124.8 129.0 7.8 -26.4 109.5 99 67 B R E -LO 54 115C 10 -45,-2.8 -45,-2.9 -2,-0.4 2,-0.3 -0.937 15.3-173.5-110.3 122.1 8.9 -25.4 106.0 100 68 B I E +LO 53 114C 0 14,-2.9 14,-2.6 -2,-0.5 -47,-0.2 -0.871 58.5 24.7-119.2 145.3 11.1 -27.9 104.2 101 69 B G S S+ 0 0 7 -49,-0.9 -1,-0.2 -2,-0.3 -48,-0.1 0.589 82.9 147.9 82.7 12.9 12.9 -27.7 100.8 102 70 B K + 0 0 12 -50,-0.3 -1,-0.2 -3,-0.2 -55,-0.1 -0.348 27.4 168.1 -81.6 160.9 13.2 -23.9 100.8 103 71 B H + 0 0 36 1,-0.3 94,-2.4 4,-0.2 -1,-0.1 0.475 65.9 67.4-130.4 -55.3 16.0 -21.8 99.4 104 72 B S B S-R 196 0E 12 92,-0.2 92,-0.3 3,-0.2 -1,-0.3 -0.450 77.5-136.5 -71.1 144.8 14.5 -18.2 99.5 105 73 B R S S+ 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