==== 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 3UDP . 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) . 17688.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 265 67.3 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 . 110 27.9 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 . 0 0.0 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 . 51 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 10.7 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 . 3 3 2 3 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 0 106 0, 0.0 3,-1.9 0, 0.0 4,-0.7 0.000 360.0 360.0 360.0 -1.9 22.2 33.8 13.8 2 0 A V T 34 + 0 0 128 1,-0.3 3,-0.4 2,-0.2 175,-0.0 0.774 360.0 57.7 -57.0 -29.6 25.6 32.3 12.7 3 1 A E T 34 S+ 0 0 111 1,-0.2 -1,-0.3 4,-0.0 0, 0.0 0.599 105.0 50.3 -82.7 -7.3 27.3 35.5 14.0 4 2 A M T X4 S+ 0 0 17 -3,-1.9 3,-1.3 166,-0.0 167,-0.7 0.478 81.7 110.5-104.9 -5.5 25.9 34.9 17.5 5 3 A V T 3< S+ 0 0 50 -4,-0.7 165,-0.2 -3,-0.4 164,-0.0 -0.474 90.3 9.2 -68.6 133.3 27.0 31.3 17.9 6 4 A D T 3 S+ 0 0 86 149,-0.1 -1,-0.3 -2,-0.1 164,-0.2 0.786 84.8 135.9 67.2 28.1 29.8 31.0 20.5 7 5 A N < + 0 0 13 -3,-1.3 12,-0.6 84,-0.1 2,-0.4 0.436 53.2 77.1 -87.0 2.1 29.3 34.6 21.6 8 6 A L E +AB 18 169A 0 161,-2.3 161,-1.7 10,-0.1 2,-0.3 -0.908 54.1 162.5-109.5 148.1 29.6 33.6 25.3 9 7 A R E +AB 17 168A 104 8,-2.2 8,-3.1 -2,-0.4 2,-0.3 -0.860 8.0 123.7-138.6 175.1 32.6 32.7 27.3 10 8 A G E - B 0 167A 3 157,-1.2 157,-3.0 -2,-0.3 2,-0.3 -0.927 53.6 -65.8 163.7-163.4 33.8 32.4 30.8 11 9 A K E > - B 0 166A 42 4,-0.5 3,-2.5 104,-0.3 4,-0.4 -0.827 61.0 -87.7-111.2 140.5 35.3 30.1 33.5 12 10 A S T 3 S+ 0 0 9 153,-2.4 -1,-0.1 -2,-0.3 153,-0.1 -0.272 113.2 4.4 -48.8 117.6 33.6 26.9 34.8 13 11 A G T 3 S+ 0 0 26 216,-0.1 -1,-0.3 151,-0.1 216,-0.2 0.448 114.2 83.6 88.2 1.2 31.4 27.9 37.8 14 12 A Q S < S- 0 0 34 -3,-2.5 -2,-0.1 1,-0.2 98,-0.1 0.238 97.7 -82.7-126.0 7.7 32.0 31.7 37.5 15 13 A G - 0 0 15 -4,-0.4 2,-0.5 -5,-0.1 -4,-0.5 0.243 29.5 -99.3 118.1 147.5 29.4 32.8 34.9 16 14 A Y - 0 0 10 210,-0.4 17,-3.4 17,-0.3 2,-0.3 -0.868 43.8-172.2 -94.7 131.6 28.9 33.0 31.1 17 15 A Y E -AC 9 32A 29 -8,-3.1 -8,-2.2 -2,-0.5 2,-0.3 -0.828 14.5-151.5-129.1 151.6 29.4 36.5 29.8 18 16 A V E -AC 8 31A 1 13,-2.4 13,-3.1 -2,-0.3 2,-0.4 -0.879 28.5-108.1-120.3 145.6 28.9 38.2 26.5 19 17 A E E + C 0 30A 71 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.696 43.9 169.5 -73.2 134.7 30.9 41.1 25.1 20 18 A M E - C 0 29A 0 9,-2.4 9,-2.6 -2,-0.4 2,-0.4 -0.964 24.6-141.3-139.7 156.5 29.0 44.4 25.0 21 19 A T E -DC 88 28A 19 67,-2.6 67,-1.9 -2,-0.3 2,-0.4 -0.952 15.2-172.5-117.5 139.7 30.0 48.0 24.4 22 20 A V E > +DC 87 27A 0 5,-1.8 5,-2.8 -2,-0.4 65,-0.2 -0.985 46.5 13.7-123.1 144.7 28.6 51.0 26.3 23 21 A G T 5S- 0 0 6 63,-2.0 36,-0.1 -2,-0.4 62,-0.1 -0.077 86.7 -55.8 94.0 166.0 29.1 54.7 25.5 24 22 A S T 5S+ 0 0 31 1,-0.2 36,-3.3 2,-0.1 37,-0.4 -0.977 130.7 34.1-125.8 119.8 30.4 56.8 22.6 25 23 A P T 5S- 0 0 82 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.631 121.7-105.0 -71.6 162.0 33.0 56.1 21.8 26 24 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.350 29.9-157.7 -62.6 129.2 32.2 52.5 22.6 27 25 A Q E < -C 22 0A 20 -5,-2.8 -5,-1.8 -2,-0.1 2,-0.2 -0.948 17.8-136.4-103.4 115.7 33.8 51.1 25.8 28 26 A T E +C 21 0A 58 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.524 30.1 168.4 -81.6 134.6 34.0 47.3 25.7 29 27 A L E -C 20 0A 2 -9,-2.6 -9,-2.4 -2,-0.2 2,-0.5 -0.983 35.3-122.7-137.6 154.3 33.1 45.3 28.8 30 28 A N E -C 19 0A 12 -2,-0.3 88,-3.4 -11,-0.2 89,-1.0 -0.884 34.5-162.8-100.3 123.8 32.4 41.6 29.5 31 29 A I E -Ce 18 119A 0 -13,-3.1 -13,-2.4 -2,-0.5 89,-0.3 -0.930 18.1-120.7-124.5 124.2 28.9 41.2 30.9 32 30 A L E -Ce 17 120A 11 87,-3.4 89,-3.7 -2,-0.5 2,-0.8 -0.292 23.8-131.6 -61.0 129.6 27.4 38.3 32.8 33 31 A V E + e 0 121A 1 -17,-3.4 2,-0.5 87,-0.2 -17,-0.3 -0.743 36.7 174.6 -86.6 114.5 24.4 36.7 31.2 34 32 A D E > + e 0 122A 13 87,-2.2 89,-2.3 -2,-0.8 3,-0.6 -0.904 30.0 176.4-135.8 107.9 21.8 36.5 34.0 35 33 A T T 3 S+ 0 0 0 -2,-0.5 161,-0.7 1,-0.2 189,-0.2 0.324 77.9 75.4 -90.2 10.0 18.2 35.4 33.7 36 34 A G T 3 S+ 0 0 13 159,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.045 101.6 32.5-103.7 18.7 17.7 35.7 37.5 37 35 A S < - 0 0 10 -3,-0.6 87,-3.4 84,-0.1 92,-0.1 -0.960 63.4-139.7-169.3 174.2 17.5 39.5 37.5 38 36 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.165 63.1 100.6-140.4 10.6 16.4 42.4 35.4 39 37 A N - 0 0 11 98,-0.1 83,-2.5 89,-0.1 2,-0.7 -0.840 56.7-145.3-106.1 139.6 19.1 45.1 35.7 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.8 81,-0.2 2,-0.4 -0.929 38.5 161.7 -94.7 109.3 21.9 46.1 33.3 41 39 A A E -Fg 120 102A 0 79,-2.0 79,-3.3 -2,-0.7 2,-0.4 -0.993 16.6-173.2-134.1 137.6 24.7 47.1 35.7 42 40 A V E -Fg 119 103A 0 60,-2.3 62,-2.2 -2,-0.4 77,-0.3 -0.984 36.6 -94.6-130.9 142.9 28.4 47.5 35.1 43 41 A G E + g 0 104A 1 75,-3.6 11,-3.4 -2,-0.4 62,-0.1 -0.243 41.1 175.0 -50.5 132.2 31.5 48.1 37.2 44 42 A A + 0 0 11 60,-2.0 12,-0.2 9,-0.3 61,-0.1 0.329 57.5 45.0-136.2 3.9 32.1 51.9 37.2 45 43 A A S S- 0 0 37 59,-0.4 -1,-0.2 7,-0.1 9,-0.1 -0.980 97.9 -78.6-144.3 156.3 35.0 52.3 39.6 46 44 A P + 0 0 96 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.121 49.6 177.7 -57.2 147.0 38.2 50.4 40.2 47 45 A H > - 0 0 49 3,-0.5 3,-2.6 -4,-0.1 59,-0.0 -0.973 41.3-115.6-151.6 138.8 38.0 47.2 42.1 48 46 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.742 118.1 43.1 -41.1 -35.9 40.6 44.5 43.0 49 47 A F T 3 S+ 0 0 86 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.470 98.8 87.3 -98.0 1.9 38.8 42.0 40.9 50 48 A L < - 0 0 20 -3,-2.6 -3,-0.5 1,-0.1 3,-0.1 -0.871 51.1-168.0-108.7 126.0 38.1 44.2 37.8 51 49 A H S S- 0 0 166 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.829 80.7 -7.9 -69.3 -33.3 40.6 44.7 35.0 52 50 A R - 0 0 87 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.929 65.8-160.8-156.7 172.0 38.5 47.6 33.7 53 51 A Y - 0 0 70 -2,-0.3 -9,-0.3 -9,-0.1 2,-0.2 -0.975 36.1 -74.9-161.3 164.9 35.3 49.5 34.2 54 52 A Y - 0 0 0 -11,-3.4 2,-0.7 -2,-0.3 3,-0.1 -0.501 35.5-157.8 -68.4 125.8 32.7 51.8 32.7 55 53 A Q > - 0 0 75 -2,-0.2 3,-2.0 1,-0.1 4,-0.2 -0.870 6.4-171.3-107.3 90.9 34.0 55.5 32.7 56 54 A R G > S+ 0 0 64 -2,-0.7 3,-1.5 1,-0.3 6,-0.3 0.812 81.2 59.1 -48.2 -42.3 30.8 57.5 32.5 57 55 A Q G 3 S+ 0 0 153 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.605 98.5 59.9 -71.3 -11.5 32.6 60.8 31.9 58 56 A L G < S+ 0 0 69 -3,-2.0 2,-0.6 -33,-0.0 -1,-0.3 0.368 86.6 87.3 -94.8 -3.5 34.3 59.5 28.8 59 57 A S X - 0 0 9 -3,-1.5 3,-0.7 -4,-0.2 -36,-0.1 -0.924 58.4-162.3-105.2 121.9 31.0 58.8 26.9 60 58 A S T 3 S+ 0 0 105 -36,-3.3 -1,-0.1 -2,-0.6 -3,-0.0 0.613 93.3 53.0 -76.0 -12.9 29.6 61.7 24.9 61 59 A T T 3 S+ 0 0 29 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.1 0.485 81.5 117.6-103.2 -2.1 26.2 59.9 24.9 62 60 A Y < - 0 0 40 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.361 41.8-169.0 -62.3 138.5 25.9 59.3 28.6 63 61 A R E -H 84 0A 148 21,-2.5 21,-2.4 -2,-0.1 2,-0.4 -0.991 16.8-136.5-128.1 130.0 22.9 60.8 30.5 64 62 A D E -H 83 0A 48 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.624 6.3-160.8 -79.4 129.2 22.8 60.8 34.3 65 63 A L E - 0 0 74 17,-2.2 18,-0.2 -2,-0.4 -1,-0.1 0.498 30.6-132.9 -88.8 -3.8 19.4 59.9 35.7 66 64 A R E + 0 0 204 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.842 68.0 110.1 58.0 44.2 20.3 61.5 39.1 67 65 A K E - 0 0 109 15,-0.4 15,-2.8 2,-0.0 2,-0.2 -0.997 60.9-129.3-154.5 134.0 19.0 58.5 41.0 68 66 A G E -H 81 0A 50 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.573 16.1-159.5 -91.4 154.8 20.7 55.7 43.1 69 67 A V E -H 80 0A 5 11,-1.8 11,-2.0 -2,-0.2 2,-0.4 -0.994 8.1-178.2-138.0 138.1 20.2 51.9 42.8 70 68 A Y E +H 79 0A 121 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -1.000 1.6 178.5-138.5 133.7 20.9 49.1 45.3 71 69 A V E -H 78 0A 6 7,-2.4 7,-1.8 -2,-0.4 2,-0.5 -0.919 4.3-173.0-140.1 108.8 20.5 45.3 44.9 72 70 A P E -H 77 0A 62 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.922 6.7-169.3 -99.6 130.7 21.3 42.8 47.5 73 71 A Y - 0 0 73 3,-3.4 3,-0.2 -2,-0.5 -2,-0.0 -0.486 45.1 -96.1 -93.3 175.3 21.1 39.1 46.6 74 72 A T S S+ 0 0 107 1,-0.3 2,-0.4 -2,-0.2 3,-0.1 0.875 124.2 21.0 -54.3 -44.3 21.4 36.2 49.0 75 73 A Q S S+ 0 0 168 1,-0.1 -1,-0.3 35,-0.0 34,-0.1 -0.993 125.4 22.7-127.0 123.8 25.0 36.2 48.0 76 74 A G - 0 0 9 -2,-0.4 -3,-3.4 -3,-0.2 2,-0.3 0.317 57.3-161.4 98.5 137.2 26.4 39.4 46.4 77 75 A K E +HI 72 108A 86 31,-2.8 31,-3.2 -5,-0.2 2,-0.3 -0.990 9.7 173.6-149.4 145.1 25.4 43.0 46.6 78 76 A W E -HI 71 107A 2 -7,-1.8 -7,-2.4 -2,-0.3 2,-0.3 -0.981 6.6-172.0-142.2 156.5 26.1 46.2 44.5 79 77 A E E +HI 70 106A 81 27,-2.5 26,-2.2 -2,-0.3 27,-1.4 -0.943 19.5 134.0-136.8 172.6 25.0 49.8 44.3 80 78 A G E -HI 69 104A 8 -11,-2.0 -11,-1.8 24,-0.3 2,-0.4 -0.946 49.0 -57.6 177.6-159.3 25.6 52.6 41.9 81 79 A E E -HI 68 103A 41 22,-1.6 22,-2.9 -2,-0.3 -13,-0.2 -0.938 42.5-129.6-118.4 132.4 24.2 55.5 39.8 82 80 A L E + I 0 102A 4 -15,-2.8 -17,-2.2 -2,-0.4 -16,-0.5 -0.466 43.1 133.4 -75.5 149.8 21.4 55.2 37.2 83 81 A G E -HI 64 101A 0 18,-1.0 18,-2.7 -19,-0.3 2,-0.3 -0.938 42.8-112.8-172.9-178.6 21.8 56.6 33.8 84 82 A T E +HI 63 100A 17 -21,-2.4 -21,-2.5 -2,-0.3 2,-0.3 -0.943 33.4 156.4-132.0 154.1 21.3 55.8 30.1 85 83 A D E - I 0 99A 0 14,-1.5 14,-1.9 -2,-0.3 2,-0.4 -0.969 47.8 -73.9-160.6 174.0 23.7 55.3 27.3 86 84 A L E - I 0 98A 49 -2,-0.3 -63,-2.0 12,-0.2 2,-0.4 -0.613 49.9-173.3 -79.3 131.6 24.1 53.7 23.9 87 85 A V E +DI 22 97A 2 10,-3.2 10,-2.5 -2,-0.4 2,-0.3 -0.969 9.2 171.8-131.3 136.1 24.6 50.0 24.1 88 86 A S E -D 21 0A 27 -67,-1.9 -67,-2.6 -2,-0.4 8,-0.1 -0.957 28.0-139.6-138.3 158.5 25.5 47.3 21.5 89 87 A I > - 0 0 9 4,-0.5 3,-2.2 6,-0.5 6,-0.2 -0.936 13.9-160.1-118.1 100.0 26.4 43.6 21.4 90 88 A P T 3 S+ 0 0 50 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.844 95.2 40.3 -48.3 -45.5 29.1 43.2 18.8 91 89 A H T 3 S+ 0 0 80 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.087 116.3 65.2 -96.3 37.2 28.4 39.5 18.4 92 90 A G S < S- 0 0 7 -3,-2.2 80,-0.1 1,-0.3 -89,-0.0 -0.479 102.7 -27.4-133.1-159.7 24.7 40.1 18.6 93 91 A P - 0 0 20 0, 0.0 2,-1.6 0, 0.0 -4,-0.5 -0.172 64.9-109.8 -58.4 153.3 22.1 41.9 16.5 94 92 A N S S+ 0 0 168 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.296 82.0 107.2 -81.1 53.0 23.4 44.7 14.3 95 93 A V - 0 0 42 -2,-1.6 -6,-0.5 -6,-0.2 2,-0.4 -0.870 58.9-142.1-127.7 160.3 21.6 47.4 16.5 96 94 A T - 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