==== 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 3UDK . 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) . 17865.0 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 . 115 29.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 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 . 45 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 11.2 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 . 0 5 2 4 3 4 0 1 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 1 1 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 0 110 0, 0.0 3,-1.9 0, 0.0 4,-0.7 0.000 360.0 360.0 360.0 3.1 22.0 34.2 14.5 2 0 A V G >4 + 0 0 131 1,-0.3 3,-0.8 2,-0.2 175,-0.0 0.874 360.0 52.0 -44.3 -43.0 25.3 32.9 13.1 3 1 A E G 34 S+ 0 0 120 1,-0.2 -1,-0.3 89,-0.0 0, 0.0 0.292 101.3 60.3 -89.9 6.1 27.2 35.8 14.7 4 2 A M G X4 S+ 0 0 17 -3,-1.9 3,-1.2 166,-0.0 167,-0.6 0.558 77.3 108.4-106.2 -18.6 25.8 35.3 18.2 5 3 A V T << S+ 0 0 54 -3,-0.8 165,-0.1 -4,-0.7 -3,-0.0 -0.329 85.8 13.9 -61.3 141.3 27.1 31.8 18.7 6 4 A D T 3 S+ 0 0 91 1,-0.1 -1,-0.3 3,-0.0 164,-0.2 0.715 82.6 135.5 66.4 25.3 30.0 31.5 21.2 7 5 A N < + 0 0 15 -3,-1.2 12,-0.6 84,-0.1 2,-0.4 0.510 52.7 75.2 -86.7 3.4 29.3 35.1 22.5 8 6 A L E +AB 18 169A 0 161,-2.1 161,-1.3 10,-0.1 2,-0.3 -0.857 52.9 163.9-114.0 144.8 29.7 34.0 26.2 9 7 A R E +AB 17 168A 104 8,-1.8 8,-2.8 -2,-0.4 2,-0.3 -0.854 9.0 129.1-137.1 178.9 32.8 33.1 28.2 10 8 A G E -AB 16 167A 5 157,-0.8 157,-2.5 -2,-0.3 2,-0.3 -0.918 51.0 -77.1 164.1-174.1 33.8 32.7 31.8 11 9 A K E >> -AB 15 166A 48 4,-0.5 3,-2.2 -2,-0.3 4,-0.5 -0.862 59.3 -85.7-108.8 148.0 35.5 30.6 34.4 12 10 A S T 34 S+ 0 0 7 153,-2.9 -1,-0.1 -2,-0.3 217,-0.0 -0.239 113.0 4.4 -50.3 129.9 33.8 27.5 35.9 13 11 A G T 34 S+ 0 0 29 1,-0.1 -1,-0.3 216,-0.1 216,-0.2 0.457 115.7 86.0 74.5 1.6 31.6 28.4 38.9 14 12 A Q T <4 S- 0 0 37 -3,-2.2 -2,-0.2 1,-0.2 98,-0.1 0.436 96.3 -91.6-120.5 1.9 32.3 32.1 38.4 15 13 A G E < -A 11 0A 18 -4,-0.5 -4,-0.5 -5,-0.1 2,-0.4 0.130 27.9 -95.4 108.7 144.6 29.6 33.1 35.8 16 14 A Y E -A 10 0A 10 210,-0.4 17,-2.9 17,-0.3 2,-0.4 -0.787 43.7-167.8 -92.3 138.7 29.0 33.4 32.1 17 15 A Y E -AC 9 32A 33 -8,-2.8 -8,-1.8 -2,-0.4 2,-0.3 -0.965 13.7-148.5-136.8 142.6 29.6 36.9 30.6 18 16 A V E -AC 8 31A 2 13,-3.1 13,-3.3 -2,-0.4 2,-0.6 -0.756 26.5-113.9-109.6 148.3 28.9 38.7 27.4 19 17 A E E + C 0 30A 74 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.774 43.0 171.2 -80.1 119.3 30.9 41.5 25.8 20 18 A M E - C 0 29A 0 9,-2.8 9,-3.0 -2,-0.6 2,-0.4 -0.939 23.0-144.9-122.6 152.0 28.9 44.8 25.8 21 19 A T E -DC 88 28A 22 67,-2.9 67,-2.2 -2,-0.3 2,-0.3 -0.925 18.3-174.8-107.7 146.0 29.9 48.3 24.9 22 20 A V E > +DC 87 27A 1 5,-2.9 5,-2.8 -2,-0.4 65,-0.2 -0.994 40.1 13.7-136.9 146.9 28.5 51.3 26.7 23 21 A G T 5S- 0 0 5 63,-3.1 36,-0.1 -2,-0.3 62,-0.1 -0.072 88.2 -49.7 90.8 174.1 28.9 55.1 26.3 24 22 A S T 5S+ 0 0 29 1,-0.2 36,-2.7 2,-0.2 37,-0.4 -0.929 131.2 31.1-137.4 111.5 30.2 57.3 23.5 25 23 A P T 5S- 0 0 80 0, 0.0 2,-0.5 0, 0.0 -1,-0.2 0.460 122.5 -98.4 -77.6 162.0 32.8 56.6 22.4 26 24 A P T 5 - 0 0 85 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.287 33.1-158.6 -62.7 106.0 32.1 52.9 23.2 27 25 A Q E < -C 22 0A 22 -5,-2.8 -5,-2.9 -2,-0.5 2,-0.4 -0.703 20.2-138.8 -77.0 123.4 33.7 51.8 26.5 28 26 A T E +C 21 0A 62 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.724 29.4 168.0 -99.0 134.5 34.0 48.0 26.2 29 27 A L E -C 20 0A 3 -9,-3.0 -9,-2.8 -2,-0.4 2,-0.5 -0.997 36.2-122.4-148.2 142.0 33.2 45.8 29.2 30 28 A N E -C 19 0A 12 -2,-0.3 88,-3.2 -11,-0.2 89,-1.0 -0.812 35.4-165.3 -87.4 126.9 32.5 42.1 30.1 31 29 A I E -Ce 18 119A 0 -13,-3.3 -13,-3.1 -2,-0.5 89,-0.3 -0.961 18.4-122.3-126.7 129.3 29.1 41.7 31.7 32 30 A L E -Ce 17 120A 14 87,-3.5 89,-3.7 -2,-0.4 2,-0.6 -0.351 23.1-134.3 -67.4 137.9 27.7 38.8 33.7 33 31 A V E + e 0 121A 3 -17,-2.9 2,-0.4 87,-0.2 -17,-0.3 -0.848 32.6 171.1-103.4 121.3 24.5 37.3 32.3 34 32 A D E > - e 0 122A 19 87,-1.7 89,-1.7 -2,-0.6 3,-0.8 -0.922 26.4-174.2-144.4 103.4 22.0 36.8 35.1 35 33 A T T 3 S+ 0 0 0 -2,-0.4 161,-0.7 1,-0.2 189,-0.2 0.249 81.4 71.0 -88.7 17.9 18.4 35.8 34.6 36 34 A G T 3 S+ 0 0 15 159,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.007 98.7 42.1-122.3 22.4 17.7 36.2 38.3 37 35 A S < - 0 0 10 -3,-0.8 87,-2.9 84,-0.1 92,-0.1 -0.914 60.8-149.5-155.2-179.7 17.9 40.0 38.6 38 36 A S + 0 0 0 90,-0.3 2,-0.3 -2,-0.3 100,-0.2 0.217 60.4 100.8-150.2 7.5 16.7 42.9 36.5 39 37 A N - 0 0 2 89,-0.1 83,-2.3 98,-0.1 2,-0.7 -0.796 60.5-141.1 -95.0 145.4 19.2 45.7 37.0 40 38 A F E +F 121 0A 7 -2,-0.3 62,-2.8 81,-0.2 2,-0.4 -0.937 35.2 173.3 -99.3 106.9 22.0 46.6 34.5 41 39 A A E -Fg 120 102A 0 79,-1.7 79,-2.8 -2,-0.7 2,-0.4 -0.951 12.3-176.2-125.0 137.3 24.9 47.5 36.8 42 40 A V E -Fg 119 103A 0 60,-2.7 62,-3.3 -2,-0.4 77,-0.2 -0.996 34.4-107.6-132.7 133.8 28.6 48.2 35.9 43 41 A G E + g 0 104A 1 75,-3.1 11,-3.3 -2,-0.4 62,-0.1 -0.400 39.1 168.6 -47.1 124.8 31.7 48.9 37.9 44 42 A A + 0 0 8 60,-2.2 12,-0.2 9,-0.3 61,-0.2 0.273 57.7 59.8-129.1 3.0 32.4 52.6 37.6 45 43 A A S S- 0 0 26 59,-0.8 2,-0.3 7,-0.1 9,-0.1 -0.767 95.9 -88.5-114.9 170.1 35.1 52.9 40.3 46 44 A P + 0 0 97 0, 0.0 5,-0.1 0, 0.0 -2,-0.1 -0.617 48.2 178.6 -73.0 138.6 38.5 51.2 40.7 47 45 A H > - 0 0 49 3,-0.4 3,-1.3 -2,-0.3 59,-0.0 -0.972 41.7-117.6-137.8 149.8 38.3 47.9 42.6 48 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.866 119.0 45.3 -48.4 -36.5 41.0 45.4 43.5 49 47 A F T 3 S+ 0 0 86 64,-0.1 2,-0.5 62,-0.1 65,-0.3 0.432 98.2 84.8 -97.4 -0.0 39.2 42.9 41.3 50 48 A L < - 0 0 19 -3,-1.3 -3,-0.4 1,-0.1 3,-0.1 -0.897 49.3-171.3-106.9 125.4 38.5 45.2 38.3 51 49 A H S S+ 0 0 165 -2,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.823 81.8 4.5 -69.0 -33.8 41.0 45.7 35.5 52 50 A R - 0 0 90 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.3 -0.991 69.4-160.8-157.9 146.3 38.9 48.4 34.0 53 51 A Y - 0 0 71 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.872 34.0 -83.4-135.6 164.9 35.7 50.3 34.9 54 52 A Y - 0 0 1 -11,-3.3 2,-0.7 -2,-0.3 -31,-0.1 -0.540 36.7-160.5 -68.9 119.4 32.9 52.5 33.3 55 53 A Q > - 0 0 68 -2,-0.4 3,-1.1 1,-0.2 -28,-0.1 -0.903 9.5-175.5-105.4 102.4 34.0 56.1 33.1 56 54 A R G > S+ 0 0 58 -2,-0.7 3,-2.2 1,-0.2 6,-0.3 0.910 80.8 63.4 -60.0 -41.7 30.9 58.3 32.8 57 55 A Q G 3 S+ 0 0 148 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.584 97.9 57.7 -63.3 -10.7 33.0 61.5 32.4 58 56 A L G < S+ 0 0 91 -3,-1.1 2,-0.5 -33,-0.0 -1,-0.3 0.192 91.4 84.7-106.0 12.9 34.5 60.1 29.1 59 57 A S X - 0 0 13 -3,-2.2 3,-0.7 1,-0.1 -36,-0.1 -0.973 55.8-165.8-121.6 120.6 31.1 59.6 27.5 60 58 A S T 3 S+ 0 0 107 -36,-2.7 -1,-0.1 -2,-0.5 -4,-0.0 0.790 91.6 54.6 -67.0 -29.3 29.4 62.5 25.7 61 59 A T T 3 S+ 0 0 33 -37,-0.4 2,-0.3 25,-0.1 -1,-0.2 0.404 81.5 116.6 -90.5 0.4 26.1 60.6 25.6 62 60 A Y < - 0 0 42 -3,-0.7 2,-0.5 -6,-0.3 23,-0.2 -0.546 43.6-167.8 -78.9 133.8 25.9 60.0 29.3 63 61 A R E -H 84 0A 146 21,-2.8 21,-2.4 -2,-0.3 2,-0.3 -0.973 15.0-137.7-123.4 126.2 23.0 61.5 31.3 64 62 A D E -H 83 0A 55 -2,-0.5 19,-0.2 19,-0.2 18,-0.0 -0.642 7.1-162.7 -81.5 135.6 23.0 61.6 35.1 65 63 A L E - 0 0 80 17,-2.0 18,-0.2 -2,-0.3 -1,-0.1 0.325 29.7-132.8 -98.8 1.9 19.7 60.7 36.8 66 64 A R E + 0 0 210 16,-0.3 2,-0.4 1,-0.2 17,-0.1 0.859 67.8 117.3 47.9 40.2 20.7 62.2 40.1 67 65 A K E -H 82 0A 104 15,-0.5 15,-3.2 2,-0.0 2,-0.2 -0.998 55.3-140.4-135.0 142.7 19.4 59.1 41.9 68 66 A G E -H 81 0A 48 -2,-0.4 2,-0.4 13,-0.2 13,-0.2 -0.660 10.2-159.0 -93.2 154.2 21.2 56.6 44.1 69 67 A V E -H 80 0A 6 11,-2.8 11,-2.7 -2,-0.2 2,-0.4 -0.998 5.1-170.8-133.2 141.7 20.6 52.8 44.1 70 68 A Y E -H 79 0A 138 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -1.000 8.4-177.1-135.7 123.2 21.5 50.4 46.9 71 69 A V E -H 78 0A 0 7,-2.3 7,-1.4 -2,-0.4 2,-0.3 -0.860 4.5-169.9-137.8 96.6 21.2 46.6 46.2 72 70 A P E -H 77 0A 56 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.695 3.6-168.1 -86.8 139.5 21.9 43.9 48.7 73 71 A Y - 0 0 79 3,-2.2 3,-0.3 -2,-0.3 37,-0.0 -0.469 38.3-106.3-104.8-174.4 22.1 40.2 47.9 74 72 A T S S+ 0 0 142 1,-0.4 2,-0.5 -2,-0.2 -1,-0.1 0.930 118.7 20.5 -79.1 -47.4 22.2 37.2 50.2 75 73 A Q S S+ 0 0 85 -3,-0.0 -1,-0.4 35,-0.0 2,-0.1 -0.969 129.1 18.2-115.2 113.9 25.9 36.8 49.5 76 74 A G - 0 0 12 -2,-0.5 -3,-2.2 -3,-0.3 2,-0.3 -0.254 61.6-149.5 112.4 164.2 27.3 40.0 48.1 77 75 A K E +HI 72 108A 80 31,-0.8 31,-1.1 -5,-0.2 2,-0.3 -0.978 14.3 169.0-166.9 140.9 26.4 43.7 48.1 78 76 A W E -HI 71 107A 0 -7,-1.4 -7,-2.3 -2,-0.3 2,-0.3 -0.976 8.9-167.0-155.3 155.0 26.9 46.9 45.9 79 77 A E E +HI 70 106A 56 27,-2.5 27,-1.4 -2,-0.3 26,-1.4 -0.918 18.5 147.4-134.6 166.5 25.6 50.4 45.5 80 78 A G E -HI 69 104A 8 -11,-2.7 -11,-2.8 -2,-0.3 2,-0.4 -0.973 42.2 -73.3-175.0-171.8 25.8 53.1 42.9 81 79 A E E -HI 68 103A 48 22,-2.3 22,-2.8 -2,-0.3 -13,-0.2 -0.890 41.7-127.0-115.1 131.8 24.5 56.1 40.9 82 80 A L E +HI 67 102A 3 -15,-3.2 -17,-2.0 -2,-0.4 -15,-0.5 -0.538 42.7 138.9 -85.3 142.3 21.7 55.8 38.4 83 81 A G E -HI 64 101A 0 18,-1.1 18,-3.0 -19,-0.2 2,-0.3 -0.944 39.8-117.5-161.4 176.8 22.1 57.1 34.8 84 82 A T E +HI 63 100A 20 -21,-2.4 -21,-2.8 -2,-0.3 2,-0.3 -0.977 33.5 151.8-128.9 149.4 21.4 56.5 31.1 85 83 A D E - I 0 99A 0 14,-1.8 14,-2.0 -2,-0.3 2,-0.4 -0.953 49.7 -72.9-157.5 175.5 23.7 56.0 28.2 86 84 A L E - I 0 98A 52 -2,-0.3 -63,-3.1 12,-0.2 2,-0.4 -0.644 51.2-177.1 -76.4 134.4 24.0 54.3 24.8 87 85 A V E +DI 22 97A 0 10,-3.3 10,-2.4 -2,-0.4 2,-0.3 -0.995 9.0 163.0-137.2 137.3 24.5 50.6 25.1 88 86 A S E -D 21 0A 26 -67,-2.2 -67,-2.9 -2,-0.4 8,-0.1 -0.951 32.3-127.5-146.5 170.4 25.1 47.8 22.5 89 87 A I > - 0 0 10 4,-0.5 3,-2.3 6,-0.4 6,-0.2 -0.939 12.9-155.6-125.4 105.4 26.3 44.2 22.2 90 88 A P T 3 S+ 0 0 56 0, 0.0 -1,-0.2 0, 0.0 -70,-0.1 0.873 99.8 31.7 -50.4 -50.2 29.1 43.7 19.6 91 89 A H T 3 S+ 0 0 87 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 0.146 117.6 72.8 -96.6 18.4 28.3 40.0 19.1 92 90 A G S < S- 0 0 11 -3,-2.3 2,-0.1 1,-0.3 -89,-0.0 -0.089 104.6 -34.0 -98.6-150.6 24.6 40.7 19.8 93 91 A P - 0 0 22 0, 0.0 2,-2.3 0, 0.0 -4,-0.5 -0.397 61.9-109.8 -69.2 149.7 22.1 42.5 17.5 94 92 A N S S+ 0 0 172 -2,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.339 83.6 96.9 -80.3 59.3 23.3 45.3 15.3 95 93 A V - 0 0 50 -2,-2.3 -6,-0.4 -6,-0.2 2,-0.4 -0.892 62.1-137.9-133.2 167.8 21.6 48.1 17.2 96 94 A T - 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