==== 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 3UDY . 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) . 17675.0 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 . 113 28.7 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 . 49 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 7.4 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 2 4 2 5 1 0 0 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 0 109 0, 0.0 3,-2.0 0, 0.0 4,-0.9 0.000 360.0 360.0 360.0 17.9 22.1 33.5 13.8 2 0 A V T 34 + 0 0 120 1,-0.3 3,-0.4 2,-0.2 175,-0.0 0.803 360.0 62.7 -64.1 -29.8 25.6 32.2 13.1 3 1 A E T 34 S+ 0 0 119 1,-0.2 -1,-0.3 4,-0.0 169,-0.0 0.619 106.1 47.3 -72.8 -7.7 27.1 35.5 14.2 4 2 A M T X4 S+ 0 0 15 -3,-2.0 3,-1.2 166,-0.0 167,-0.7 0.611 84.7 109.5-109.2 -10.1 25.7 34.8 17.7 5 3 A V T 3< S+ 0 0 50 -4,-0.9 165,-0.1 -3,-0.4 164,-0.0 -0.325 89.4 9.2 -64.0 136.7 26.8 31.2 18.0 6 4 A D T 3 S+ 0 0 89 149,-0.1 164,-0.3 1,-0.1 -1,-0.3 0.783 85.4 136.3 68.7 31.3 29.6 30.7 20.5 7 5 A N < + 0 0 16 -3,-1.2 12,-0.6 84,-0.1 2,-0.4 0.449 49.7 77.5 -97.4 3.8 29.3 34.3 21.8 8 6 A L E +AB 18 169A 0 161,-2.8 161,-2.0 10,-0.1 2,-0.3 -0.895 53.0 167.3-109.4 145.3 29.5 33.4 25.5 9 7 A R E +AB 17 168A 105 8,-2.2 8,-3.1 -2,-0.4 2,-0.3 -0.835 9.0 130.6-136.8 174.5 32.7 32.6 27.4 10 8 A G E -AB 16 167A 5 157,-1.1 157,-2.6 -2,-0.3 2,-0.4 -0.944 52.4 -75.3 169.5-170.4 33.6 32.2 31.1 11 9 A K E > - B 0 166A 42 4,-0.6 3,-2.6 104,-0.3 4,-0.5 -0.884 61.3 -87.0-110.0 141.6 35.4 30.0 33.6 12 10 A S T 3 S+ 0 0 10 153,-3.0 -1,-0.1 -2,-0.4 153,-0.0 -0.220 113.0 4.3 -49.3 122.9 33.7 26.8 34.9 13 11 A G T 3 S+ 0 0 25 216,-0.1 -1,-0.3 1,-0.1 216,-0.2 0.514 113.1 86.8 82.5 6.5 31.5 27.8 37.9 14 12 A Q S < S- 0 0 35 -3,-2.6 -2,-0.2 1,-0.2 98,-0.1 0.394 97.5 -82.2-125.9 5.9 32.1 31.5 37.6 15 13 A G - 0 0 15 -4,-0.5 -4,-0.6 17,-0.0 2,-0.5 0.038 32.4-101.0 113.3 142.4 29.4 32.7 35.2 16 14 A Y E -A 10 0A 10 210,-0.4 17,-3.2 17,-0.4 2,-0.3 -0.892 43.1-170.1 -88.5 130.4 28.9 32.9 31.4 17 15 A Y E -AC 9 32A 30 -8,-3.1 -8,-2.2 -2,-0.5 2,-0.3 -0.871 14.8-151.5-123.3 151.3 29.5 36.4 30.0 18 16 A V E -AC 8 31A 2 13,-2.6 13,-3.3 -2,-0.3 2,-0.4 -0.861 29.2-109.6-114.6 148.4 28.9 38.1 26.7 19 17 A E E + C 0 30A 73 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.650 43.2 173.7 -77.6 130.3 30.9 41.0 25.3 20 18 A M E - C 0 29A 0 9,-2.9 9,-2.8 -2,-0.4 2,-0.4 -0.948 23.3-141.7-131.1 158.7 29.1 44.4 25.3 21 19 A T E -DC 88 28A 22 67,-2.5 67,-2.2 -2,-0.3 2,-0.4 -0.975 15.9-172.3-115.9 136.4 30.0 47.9 24.5 22 20 A V E > +DC 87 27A 0 5,-2.2 5,-3.1 -2,-0.4 65,-0.2 -0.994 44.0 4.7-120.6 138.6 28.6 50.9 26.4 23 21 A G T 5S- 0 0 7 63,-2.8 36,-0.1 -2,-0.4 62,-0.1 -0.090 86.7 -47.3 100.2 171.8 29.0 54.6 25.5 24 22 A S T 5S+ 0 0 28 1,-0.2 36,-3.1 2,-0.1 37,-0.3 -0.977 132.2 30.6-127.9 116.3 30.4 56.8 22.8 25 23 A P T 5S- 0 0 96 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.607 121.1-104.7 -70.6 157.5 33.1 56.0 22.1 26 24 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.308 29.4-156.2 -58.9 123.1 32.3 52.4 22.8 27 25 A Q E < -C 22 0A 30 -5,-3.1 -5,-2.2 -2,-0.1 2,-0.3 -0.910 17.6-137.0 -94.3 122.0 33.8 51.0 26.1 28 26 A T E +C 21 0A 59 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.644 30.3 167.8 -87.0 132.6 34.1 47.2 25.9 29 27 A L E -C 20 0A 2 -9,-2.8 -9,-2.9 -2,-0.3 2,-0.6 -0.972 36.0-123.0-140.3 153.5 33.1 45.2 28.9 30 28 A N E -C 19 0A 13 -2,-0.3 88,-3.1 -11,-0.2 89,-0.9 -0.916 34.2-161.1-101.0 122.8 32.4 41.5 29.6 31 29 A I E -Ce 18 119A 0 -13,-3.3 -13,-2.6 -2,-0.6 89,-0.3 -0.897 16.6-123.6-122.8 120.8 28.9 41.1 31.0 32 30 A L E -Ce 17 120A 9 87,-2.9 89,-3.5 -2,-0.5 2,-0.7 -0.336 22.7-133.4 -58.0 132.0 27.5 38.1 33.0 33 31 A V E + e 0 121A 1 -17,-3.2 2,-0.5 87,-0.2 -17,-0.4 -0.829 35.1 173.9 -89.6 115.7 24.3 36.7 31.4 34 32 A D E > - e 0 122A 13 87,-2.1 89,-2.3 -2,-0.7 3,-0.6 -0.950 27.4-178.6-133.7 112.3 21.9 36.3 34.3 35 33 A T T 3 S+ 0 0 0 -2,-0.5 161,-0.6 1,-0.2 189,-0.2 0.339 79.4 73.8 -91.9 10.2 18.2 35.3 33.9 36 34 A G T 3 S+ 0 0 13 159,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.064 100.5 36.2-104.7 16.9 17.7 35.7 37.7 37 35 A S < - 0 0 10 -3,-0.6 87,-3.2 84,-0.1 92,-0.1 -0.949 62.4-144.4-161.7 167.8 17.6 39.5 37.7 38 36 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.076 62.0 100.8-132.7 17.3 16.5 42.4 35.5 39 37 A N - 0 0 8 98,-0.1 83,-1.7 90,-0.1 2,-0.6 -0.922 58.3-143.7-106.4 143.0 19.1 45.2 35.9 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.921 37.7 163.4 -96.8 114.5 21.9 46.1 33.6 41 39 A A E -Fg 120 102A 0 79,-2.0 79,-2.9 -2,-0.6 2,-0.4 -0.999 17.1-169.5-141.1 138.2 24.7 47.1 35.9 42 40 A V E -Fg 119 103A 0 60,-2.7 62,-2.6 -2,-0.4 77,-0.3 -0.982 35.5 -99.4-133.8 134.9 28.4 47.5 35.3 43 41 A G E + g 0 104A 1 75,-3.3 11,-3.2 -2,-0.4 62,-0.1 -0.298 40.7 178.1 -46.1 128.2 31.5 48.0 37.5 44 42 A A + 0 0 12 60,-2.1 12,-0.2 9,-0.3 -1,-0.1 0.180 56.3 37.3-132.4 6.5 32.1 51.8 37.3 45 43 A A S S- 0 0 31 59,-0.2 9,-0.1 7,-0.1 7,-0.1 -0.930 98.2 -66.0-147.8 174.9 35.1 52.3 39.6 46 44 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.287 52.2 169.1 -66.9 148.3 38.3 50.5 40.5 47 45 A H > - 0 0 55 3,-0.4 3,-2.2 1,-0.1 59,-0.0 -0.952 44.3-116.7-160.0 142.4 38.1 47.1 42.3 48 46 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.790 115.8 44.4 -51.6 -32.7 40.6 44.4 43.1 49 47 A F T 3 S+ 0 0 88 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.326 99.1 86.8 -99.4 10.1 38.7 41.8 41.0 50 48 A L < - 0 0 21 -3,-2.2 -3,-0.4 1,-0.1 3,-0.1 -0.930 51.1-168.0-113.5 129.0 38.1 44.1 37.9 51 49 A H S S- 0 0 157 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.810 81.5 -3.8 -71.0 -34.0 40.6 44.6 35.0 52 50 A R - 0 0 84 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.948 63.6-155.4-155.6 167.5 38.5 47.6 33.9 53 51 A Y - 0 0 77 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.939 34.6 -84.8-149.6 162.3 35.3 49.5 34.5 54 52 A Y - 0 0 1 -11,-3.2 2,-0.7 -2,-0.3 -31,-0.1 -0.577 33.2-155.7 -70.4 129.8 32.8 51.8 32.8 55 53 A Q > - 0 0 63 -2,-0.3 3,-1.6 1,-0.2 4,-0.1 -0.869 10.2-175.7-111.9 92.8 33.8 55.5 32.7 56 54 A R G > S+ 0 0 59 -2,-0.7 3,-2.0 1,-0.3 6,-0.3 0.881 80.9 59.1 -52.5 -44.5 30.6 57.5 32.4 57 55 A Q G 3 S+ 0 0 146 1,-0.3 -1,-0.3 3,-0.1 -2,-0.0 0.618 100.5 58.4 -68.2 -10.8 32.4 60.8 32.1 58 56 A L G < S+ 0 0 79 -3,-1.6 2,-0.5 -33,-0.0 -1,-0.3 0.339 88.8 85.4-100.6 5.7 34.2 59.5 29.0 59 57 A S X - 0 0 10 -3,-2.0 3,-1.1 -4,-0.1 -36,-0.1 -0.942 60.3-160.8-111.2 120.3 31.0 58.8 27.0 60 58 A S T 3 S+ 0 0 105 -36,-3.1 -1,-0.1 -2,-0.5 -3,-0.1 0.567 93.3 52.9 -75.0 -11.9 29.5 61.7 25.1 61 59 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 -5,-0.1 2,-0.2 0.398 81.6 116.2-104.4 1.0 26.2 59.9 25.0 62 60 A Y < - 0 0 41 -3,-1.1 2,-0.4 -6,-0.3 23,-0.2 -0.465 42.9-167.9 -67.4 142.7 25.8 59.2 28.8 63 61 A R E -H 84 0A 142 21,-2.7 21,-2.5 -2,-0.2 2,-0.3 -0.997 15.1-138.7-131.9 126.4 22.9 60.7 30.7 64 62 A D E -H 83 0A 45 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.653 5.2-161.0 -77.9 132.9 22.7 60.7 34.5 65 63 A L E - 0 0 80 17,-2.4 18,-0.2 -2,-0.3 -1,-0.1 0.442 32.4-131.1 -93.9 -1.3 19.3 59.9 35.9 66 64 A R E + 0 0 203 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.862 69.3 110.5 58.2 45.0 20.3 61.4 39.2 67 65 A K E - 0 0 107 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.994 58.4-135.8-151.1 135.4 19.0 58.4 41.2 68 66 A G E -H 81 0A 44 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.491 14.1-157.5 -89.8 168.5 20.7 55.7 43.1 69 67 A V E -H 80 0A 9 11,-1.8 11,-1.8 -2,-0.2 2,-0.4 -0.990 5.9-168.3-145.9 146.4 20.0 51.9 43.2 70 68 A Y E -H 79 0A 122 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.986 4.0-178.5-142.0 126.7 20.8 49.1 45.6 71 69 A V E -H 78 0A 10 7,-2.4 7,-1.8 -2,-0.4 2,-0.6 -0.950 3.9-171.8-128.6 111.3 20.4 45.4 44.9 72 70 A P E -H 77 0A 66 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.909 6.5-170.5-103.5 124.7 21.2 42.8 47.7 73 71 A Y - 0 0 72 3,-3.0 3,-0.3 -2,-0.6 -2,-0.0 -0.458 41.9-101.2 -93.3 173.8 21.2 39.2 46.7 74 72 A T S S+ 0 0 114 1,-0.3 2,-0.6 -2,-0.2 -1,-0.1 0.955 122.0 23.5 -55.5 -50.0 21.4 36.2 49.1 75 73 A Q S S+ 0 0 85 1,-0.0 -1,-0.3 -3,-0.0 34,-0.1 -0.950 129.3 4.4-120.3 107.0 25.1 36.1 48.2 76 74 A G - 0 0 6 -2,-0.6 -3,-3.0 -3,-0.3 2,-0.3 0.024 58.2-163.1 108.9 149.6 26.5 39.4 47.0 77 75 A K E -HI 72 108A 78 31,-1.9 31,-2.6 -5,-0.2 2,-0.3 -0.976 4.7-175.1-158.6 170.3 25.3 42.9 46.6 78 76 A W E -HI 71 107A 3 -7,-1.8 -7,-2.4 -2,-0.3 2,-0.3 -0.978 9.2-152.9-159.1 161.8 26.0 46.2 44.9 79 77 A E E +HI 70 106A 91 27,-2.6 26,-2.1 -2,-0.3 27,-1.4 -0.939 23.0 151.3-141.1 165.8 25.0 49.9 44.6 80 78 A G E -HI 69 104A 9 -11,-1.8 -11,-1.8 -2,-0.3 2,-0.5 -0.969 42.0 -81.0-171.5 178.1 25.3 52.4 41.9 81 79 A E E -HI 68 103A 44 22,-1.9 22,-2.8 -2,-0.3 -13,-0.2 -0.921 41.6-130.0-110.6 130.7 24.1 55.5 40.0 82 80 A L E + I 0 102A 3 -15,-3.0 -17,-2.4 -2,-0.5 -16,-0.6 -0.488 43.7 133.2 -80.9 141.6 21.4 55.2 37.5 83 81 A G E -HI 64 101A 0 18,-1.5 18,-2.6 -19,-0.3 2,-0.3 -0.920 42.9-114.6-162.0-176.9 21.8 56.7 34.0 84 82 A T E +HI 63 100A 16 -21,-2.5 -21,-2.7 -2,-0.3 2,-0.3 -0.939 33.3 156.7-127.2 162.1 21.3 55.7 30.3 85 83 A D E - I 0 99A 0 14,-1.6 14,-2.3 -2,-0.3 2,-0.3 -0.969 47.6 -73.3-167.4 170.8 23.7 55.3 27.4 86 84 A L E - I 0 98A 54 -2,-0.3 -63,-2.8 12,-0.2 2,-0.4 -0.589 50.0-173.2 -78.8 133.0 24.1 53.6 24.1 87 85 A V E +DI 22 97A 1 10,-3.1 10,-2.3 -2,-0.3 2,-0.3 -0.990 8.8 173.9-132.0 133.4 24.7 49.9 24.3 88 86 A S E -D 21 0A 27 -67,-2.2 -67,-2.5 -2,-0.4 8,-0.1 -0.908 26.6-141.0-133.9 163.5 25.5 47.2 21.7 89 87 A I > - 0 0 11 6,-0.5 3,-2.1 4,-0.5 6,-0.2 -0.957 13.9-158.3-122.1 100.1 26.4 43.5 21.6 90 88 A P T 3 S+ 0 0 47 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.811 95.8 38.5 -56.6 -35.6 29.2 43.0 19.0 91 89 A H T 3 S+ 0 0 81 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.249 115.5 69.7-103.8 40.8 28.4 39.3 18.6 92 90 A G S < S- 0 0 10 -3,-2.1 80,-0.1 1,-0.3 -89,-0.0 -0.530 100.4 -29.1-129.7-160.0 24.6 40.0 18.9 93 91 A P - 0 0 23 0, 0.0 2,-2.0 0, 0.0 -4,-0.5 -0.181 65.3-108.4 -56.3 155.6 22.0 41.7 16.8 94 92 A N S S+ 0 0 166 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.359 83.3 102.3 -88.2 59.4 23.2 44.5 14.5 95 93 A V - 0 0 48 -2,-2.0 -6,-0.5 -6,-0.2 2,-0.4 -0.925 60.0-140.0-140.0 154.6 21.6 47.3 16.5 96 94 A T - 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