==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 28-OCT-11 3UDQ . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR I.V.EFREMOV,F.F.VAJDOS,K.BORZILLERI,S.CAPETTA,P.DORFF,J.DUTR . 394 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17817.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 28.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 . 52 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 3 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 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 PARALLEL BRIDGES PER LADDER . 2 3 3 4 1 5 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 2 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 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 F >> 0 0 103 0, 0.0 3,-1.1 0, 0.0 4,-0.8 0.000 360.0 360.0 360.0 -1.5 22.2 34.4 14.1 2 0 A V G >4 + 0 0 123 1,-0.2 3,-0.7 2,-0.2 175,-0.0 0.820 360.0 60.4 -54.6 -41.4 25.8 33.2 13.5 3 1 A E G 34 S+ 0 0 107 1,-0.3 -1,-0.2 3,-0.0 0, 0.0 0.758 106.8 48.1 -60.6 -27.9 27.3 36.6 14.6 4 2 A M G X4 S+ 0 0 17 -3,-1.1 3,-1.5 2,-0.1 167,-0.7 0.647 87.9 110.1 -84.7 -20.4 25.7 35.9 18.0 5 3 A V T << S+ 0 0 52 -4,-0.8 165,-0.1 -3,-0.7 -3,-0.0 -0.365 89.4 6.0 -63.8 132.9 27.1 32.3 18.2 6 4 A D T 3 S+ 0 0 89 149,-0.1 -1,-0.2 1,-0.1 164,-0.2 0.642 84.7 137.7 65.4 24.4 29.8 31.8 20.8 7 5 A N < + 0 0 18 -3,-1.5 12,-0.5 84,-0.1 2,-0.4 0.410 49.7 81.4 -77.2 2.5 29.4 35.3 22.2 8 6 A L E +AB 18 169A 0 161,-2.6 161,-1.1 10,-0.1 2,-0.2 -0.932 52.0 167.6-113.5 137.4 29.7 34.2 25.8 9 7 A R E +AB 17 168A 107 8,-1.7 8,-2.1 -2,-0.4 2,-0.2 -0.679 12.4 126.4-126.0-177.3 32.9 33.5 27.7 10 8 A G E -AB 16 167A 2 157,-0.5 157,-2.9 -2,-0.2 2,-0.3 -0.836 51.4 -82.4 150.4 176.2 33.8 32.9 31.3 11 9 A K E >> -AB 15 166A 43 4,-0.5 3,-1.9 104,-0.3 4,-0.6 -0.790 59.5 -83.1-107.0 151.0 35.4 30.7 34.0 12 10 A S T 34 S+ 0 0 13 153,-2.1 153,-0.1 -2,-0.3 -1,-0.1 -0.361 113.2 0.9 -56.8 122.5 33.6 27.6 35.5 13 11 A G T 34 S+ 0 0 32 -2,-0.1 -1,-0.3 1,-0.1 216,-0.2 0.509 114.1 86.3 75.5 8.8 31.3 28.7 38.4 14 12 A Q T <4 S- 0 0 36 -3,-1.9 -2,-0.2 1,-0.2 98,-0.1 0.432 96.9-100.8-115.9 -4.3 32.0 32.5 38.0 15 13 A G E < -A 11 0A 12 -4,-0.6 -4,-0.5 17,-0.0 2,-0.5 0.017 25.4 -82.7 102.9 156.9 29.4 33.1 35.3 16 14 A Y E -A 10 0A 9 210,-0.4 17,-3.0 17,-0.3 2,-0.3 -0.842 46.6-169.0 -96.4 123.5 28.8 33.6 31.6 17 15 A Y E -AC 9 32A 26 -8,-2.1 -8,-1.7 -2,-0.5 2,-0.4 -0.871 13.0-150.8-118.9 149.3 29.5 37.2 30.3 18 16 A V E -AC 8 31A 2 13,-3.1 13,-3.4 -2,-0.3 2,-0.3 -0.912 25.8-115.4-115.6 141.1 28.8 39.0 27.1 19 17 A E E + C 0 30A 69 -12,-0.5 72,-0.3 -2,-0.4 2,-0.3 -0.614 42.0 169.1 -74.5 130.8 30.9 41.9 25.7 20 18 A M E - C 0 29A 0 9,-2.5 9,-2.7 -2,-0.3 2,-0.4 -0.926 25.4-139.3-137.3 158.8 29.0 45.2 25.6 21 19 A T E -DC 88 28A 17 67,-2.5 67,-1.6 -2,-0.3 2,-0.4 -0.996 15.3-159.3-124.7 131.1 30.1 48.7 24.9 22 20 A V E > -DC 87 27A 1 5,-2.8 5,-2.8 -2,-0.4 65,-0.2 -0.943 44.3 -6.9-116.2 132.6 28.8 51.7 26.9 23 21 A G T 5S- 0 0 6 63,-2.8 36,-0.1 -2,-0.4 62,-0.1 -0.107 88.3 -37.2 90.8-179.5 28.8 55.4 25.9 24 22 A S T 5S+ 0 0 30 1,-0.2 36,-2.8 2,-0.1 37,-0.3 -0.978 134.5 27.3-124.1 111.1 30.2 57.8 23.2 25 23 A P T 5S- 0 0 95 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.614 119.5-108.2 -69.9 156.2 33.0 56.9 22.3 26 24 A P T 5 - 0 0 82 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.421 27.6-155.8 -65.6 123.0 32.2 53.2 23.3 27 25 A Q E < -C 22 0A 33 -5,-2.8 -5,-2.8 -2,-0.2 2,-0.4 -0.866 21.9-130.3 -93.2 123.0 34.0 52.0 26.5 28 26 A T E +C 21 0A 57 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.697 32.8 170.3 -88.3 130.8 34.2 48.1 26.3 29 27 A L E -C 20 0A 2 -9,-2.7 -9,-2.5 -2,-0.4 2,-0.6 -0.900 34.2-125.9-131.6 154.0 33.1 46.0 29.3 30 28 A N E -C 19 0A 13 -2,-0.3 88,-2.9 -11,-0.2 89,-0.9 -0.932 33.7-161.5-103.9 119.9 32.4 42.3 30.0 31 29 A I E -Ce 18 119A 1 -13,-3.4 -13,-3.1 -2,-0.6 89,-0.3 -0.947 17.6-124.5-115.3 125.8 28.9 41.9 31.4 32 30 A L E -Ce 17 120A 10 87,-3.4 89,-3.4 -2,-0.5 2,-0.7 -0.438 24.6-131.8 -65.5 125.2 27.6 38.9 33.4 33 31 A V E + e 0 121A 2 -17,-3.0 2,-0.5 -2,-0.2 -17,-0.3 -0.721 35.6 177.8 -81.9 107.0 24.4 37.6 31.7 34 32 A D E - e 0 122A 14 87,-2.2 89,-3.0 -2,-0.7 3,-0.4 -0.963 28.2-180.0-125.4 120.3 21.9 37.3 34.5 35 33 A T S S+ 0 0 0 -2,-0.5 161,-0.5 87,-0.2 189,-0.2 0.344 80.0 68.4 -94.2 5.5 18.2 36.1 34.3 36 34 A G S S+ 0 0 14 159,-0.1 2,-0.3 88,-0.1 -1,-0.2 -0.017 100.7 46.1-112.9 25.5 17.6 36.5 38.1 37 35 A S - 0 0 8 -3,-0.4 87,-2.7 84,-0.1 92,-0.1 -0.945 63.3-146.8-158.1 159.8 17.8 40.4 38.2 38 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.3 0.221 63.1 103.6-118.8 11.2 16.4 43.3 36.1 39 37 A N - 0 0 7 98,-0.1 83,-2.2 89,-0.1 2,-0.8 -0.803 57.2-149.7-107.7 143.0 19.3 45.8 36.3 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.922 37.7 164.6-103.4 99.3 22.0 46.9 34.0 41 39 A A E -Fg 120 102A 0 79,-1.5 79,-2.9 -2,-0.8 2,-0.3 -0.975 14.1-174.4-124.3 133.0 24.7 47.8 36.5 42 40 A V E -Fg 119 103A 0 60,-1.9 62,-3.2 -2,-0.4 77,-0.3 -0.961 36.5 -97.0-130.0 147.1 28.4 48.3 35.7 43 41 A G E + g 0 104A 0 75,-3.4 11,-3.6 -2,-0.3 62,-0.2 -0.445 42.2 172.2 -61.3 125.0 31.5 49.0 37.8 44 42 A A + 0 0 11 60,-3.3 12,-0.2 9,-0.2 61,-0.2 0.358 58.5 40.2-121.7 4.8 32.1 52.8 37.8 45 43 A A S S- 0 0 27 59,-0.7 -1,-0.1 7,-0.1 9,-0.1 -0.949 98.5 -72.8-146.9 159.1 34.9 53.2 40.3 46 44 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.157 49.1 169.4 -58.8 151.3 38.1 51.3 41.2 47 45 A H > - 0 0 45 3,-0.4 3,-1.6 -4,-0.1 59,-0.0 -0.930 43.7-117.7-157.5 141.9 37.8 47.9 43.0 48 46 A P T 3 S+ 0 0 123 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.792 116.4 47.3 -59.8 -26.6 40.5 45.3 43.7 49 47 A F T 3 S+ 0 0 84 64,-0.1 2,-0.6 62,-0.0 65,-0.3 0.433 94.6 95.7 -91.6 -1.1 38.7 42.7 41.5 50 48 A L < - 0 0 19 -3,-1.6 -3,-0.4 1,-0.2 3,-0.1 -0.839 46.8-177.2 -99.3 115.3 38.1 45.1 38.7 51 49 A H S S- 0 0 167 -2,-0.6 2,-0.2 1,-0.1 -1,-0.2 0.985 79.4 -2.2 -66.2 -58.1 40.5 45.2 35.7 52 50 A R S S- 0 0 95 -6,-0.0 2,-0.3 -7,-0.0 -1,-0.1 -0.693 71.5-163.3-125.1 172.4 38.6 48.1 34.0 53 51 A Y - 0 0 66 -2,-0.2 2,-0.4 -9,-0.1 -9,-0.2 -0.979 32.0 -83.4-156.5 164.5 35.5 50.1 34.8 54 52 A Y - 0 0 1 -11,-3.6 2,-0.7 -2,-0.3 -31,-0.1 -0.586 34.6-162.8 -73.1 122.5 32.9 52.5 33.3 55 53 A Q > - 0 0 61 -2,-0.4 3,-0.9 1,-0.2 -10,-0.1 -0.906 6.8-172.6-111.9 101.7 34.1 56.1 33.2 56 54 A R G > S+ 0 0 55 -2,-0.7 3,-1.9 1,-0.2 6,-0.3 0.815 78.4 71.0 -55.8 -40.1 31.0 58.4 32.7 57 55 A Q G 3 S+ 0 0 143 1,-0.3 -1,-0.2 3,-0.0 5,-0.0 0.800 94.4 54.4 -48.9 -37.0 33.3 61.5 32.4 58 56 A L G < S+ 0 0 94 -3,-0.9 2,-0.5 2,-0.0 -1,-0.3 0.165 89.5 94.5 -90.4 17.1 34.5 60.3 28.9 59 57 A S < - 0 0 14 -3,-1.9 3,-0.3 1,-0.1 -36,-0.1 -0.947 51.0-168.8-116.4 122.8 31.0 59.9 27.4 60 58 A S S S+ 0 0 108 -36,-2.8 -1,-0.1 -2,-0.5 -4,-0.0 0.732 95.3 50.5 -73.0 -22.3 29.4 62.7 25.3 61 59 A T S S+ 0 0 30 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.534 81.5 117.6 -93.9 -11.5 26.1 60.7 25.5 62 60 A Y - 0 0 44 -3,-0.3 2,-0.4 -6,-0.3 23,-0.2 -0.384 42.2-170.0 -64.3 133.5 26.1 60.1 29.3 63 61 A R E -H 84 0A 141 21,-2.2 21,-2.1 -2,-0.1 2,-0.5 -0.997 17.0-136.2-127.3 124.7 23.1 61.6 31.2 64 62 A D E -H 83 0A 45 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.730 7.2-162.4 -84.2 123.0 22.9 61.8 35.0 65 63 A L E - 0 0 78 17,-2.0 18,-0.2 -2,-0.5 -1,-0.1 0.453 31.4-132.4 -82.1 -1.3 19.4 60.8 36.5 66 64 A R E S+ 0 0 206 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.819 71.2 108.5 51.6 41.7 20.4 62.4 39.9 67 65 A K E -H 82 0A 103 15,-0.5 15,-3.2 2,-0.0 -2,-0.2 -0.989 60.2-137.6-147.4 135.2 19.1 59.3 41.7 68 66 A G E -H 81 0A 47 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.566 10.6-152.7 -94.4 160.0 21.0 56.6 43.6 69 67 A V E -H 80 0A 7 11,-3.1 11,-2.8 -2,-0.2 2,-0.4 -0.990 7.2-170.8-136.8 138.3 20.5 52.8 43.6 70 68 A Y E -H 79 0A 143 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.980 6.8-178.7-134.3 113.0 21.3 50.1 46.3 71 69 A V E +H 78 0A 3 7,-3.4 7,-1.6 -2,-0.4 2,-0.6 -0.838 1.4 180.0-122.0 100.4 21.0 46.4 45.5 72 70 A P E -H 77 0A 47 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.835 5.6-172.8-100.4 117.9 21.7 43.7 48.2 73 71 A Y E > -H 76 0A 71 3,-3.2 3,-0.5 -2,-0.6 -2,-0.0 -0.494 44.5-101.3 -92.7 174.0 21.3 40.0 47.2 74 72 A T T 3 S+ 0 0 108 1,-0.3 2,-0.4 -2,-0.2 -1,-0.1 0.855 124.6 28.3 -62.8 -31.9 21.5 37.1 49.6 75 73 A Q T 3 S+ 0 0 183 1,-0.1 -1,-0.3 35,-0.0 2,-0.1 -0.854 128.1 15.2-129.3 87.3 25.2 36.7 48.3 76 74 A G E < -H 73 0A 10 -3,-0.5 -3,-3.2 -2,-0.4 2,-0.3 -0.211 56.6-150.1 123.8 149.3 26.4 40.1 47.1 77 75 A K E +HI 72 108A 46 31,-1.6 31,-3.1 -5,-0.3 2,-0.3 -0.988 14.5 175.2-149.3 139.2 25.6 43.9 47.4 78 76 A W E -HI 71 107A 0 -7,-1.6 -7,-3.4 -2,-0.3 2,-0.3 -0.975 3.9-174.6-144.0 155.9 26.2 46.8 45.0 79 77 A E E +HI 70 106A 68 27,-2.0 26,-1.9 -2,-0.3 27,-1.8 -0.991 15.3 132.9-152.8 147.4 25.3 50.5 45.0 80 78 A G E -HI 69 104A 8 -11,-2.8 -11,-3.1 -2,-0.3 2,-0.4 -0.984 48.6 -65.3-172.7-175.6 25.6 53.4 42.6 81 79 A E E -HI 68 103A 44 22,-1.6 22,-2.2 -2,-0.3 2,-0.3 -0.778 47.1-132.1 -93.3 130.7 24.4 56.5 40.7 82 80 A L E +HI 67 102A 2 -15,-3.2 -17,-2.0 -2,-0.4 -15,-0.5 -0.651 40.8 134.3 -87.3 143.7 21.7 56.0 38.0 83 81 A G E -HI 64 101A 0 18,-2.2 18,-2.7 -2,-0.3 2,-0.3 -0.837 43.4-106.5-159.3-166.7 21.9 57.4 34.5 84 82 A T E +HI 63 100A 20 -21,-2.1 -21,-2.2 16,-0.3 2,-0.3 -0.996 34.6 158.9-137.9 146.3 21.4 56.6 30.9 85 83 A D E - I 0 99A 0 14,-2.0 14,-2.5 -2,-0.3 2,-0.6 -0.884 48.1 -75.4-150.4-179.4 23.9 56.0 28.1 86 84 A L E - I 0 98A 45 -2,-0.3 -63,-2.8 12,-0.2 2,-0.4 -0.775 49.5-170.4 -87.3 119.8 24.3 54.5 24.7 87 85 A V E +DI 22 97A 1 10,-3.5 10,-3.1 -2,-0.6 2,-0.3 -0.916 9.9 170.4-113.2 140.9 24.5 50.6 25.0 88 86 A S E -D 21 0A 25 -67,-1.6 -67,-2.5 -2,-0.4 8,-0.1 -0.985 29.7-140.7-148.1 146.7 25.5 48.1 22.2 89 87 A I > - 0 0 7 4,-0.5 3,-2.2 6,-0.5 -69,-0.2 -0.924 16.8-158.9-109.0 95.4 26.3 44.4 22.1 90 88 A P T 3 S+ 0 0 45 0, 0.0 -1,-0.2 0, 0.0 -70,-0.1 0.881 94.5 35.9 -40.4 -54.4 29.1 44.1 19.6 91 89 A H T 3 S+ 0 0 85 -72,-0.3 -84,-0.1 -84,-0.1 3,-0.1 -0.193 117.4 68.1 -94.7 36.7 28.5 40.4 18.9 92 90 A G S < S- 0 0 5 -3,-2.2 2,-0.1 1,-0.2 80,-0.1 -0.406 104.6 -25.2-130.3-155.0 24.7 40.9 19.3 93 91 A P - 0 0 20 0, 0.0 2,-2.6 0, 0.0 -4,-0.5 -0.381 66.1-112.5 -66.3 140.8 22.1 42.7 17.2 94 92 A N S S+ 0 0 176 -6,-0.1 2,-0.3 -3,-0.1 -3,-0.0 -0.457 81.0 112.0 -71.6 70.0 23.6 45.5 15.0 95 93 A V - 0 0 43 -2,-2.6 -6,-0.5 -6,-0.2 2,-0.4 -0.992 57.9-144.6-143.7 146.1 21.7 48.2 17.1 96 94 A T - 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