==== 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 15-JUN-12 4FM8 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR F.F.VAJDOS,A.H.VARGHESE . 394 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17853.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 261 66.2 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 . 111 28.2 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 . 47 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.1 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 4 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 95 0, 0.0 3,-2.6 0, 0.0 4,-0.5 0.000 360.0 360.0 360.0 44.4 22.0 33.4 13.5 2 0 A V G >4 + 0 0 120 1,-0.3 3,-1.2 2,-0.2 175,-0.0 0.763 360.0 63.8 -41.5 -44.8 25.7 32.4 12.8 3 1 A E G 34 S+ 0 0 117 1,-0.3 -1,-0.3 89,-0.0 0, 0.0 0.718 107.1 43.3 -56.5 -26.7 27.1 35.8 14.0 4 2 A M G X4 S+ 0 0 6 -3,-2.6 3,-1.1 166,-0.0 167,-0.7 0.456 86.7 109.8-101.8 -6.4 25.7 35.1 17.6 5 3 A V T << S+ 0 0 50 -3,-1.2 165,-0.1 -4,-0.5 -3,-0.0 -0.499 89.6 9.5 -69.8 137.8 26.8 31.4 17.8 6 4 A D T 3 S+ 0 0 86 -2,-0.2 -1,-0.2 149,-0.1 164,-0.2 0.773 85.3 133.5 64.5 30.4 29.7 31.0 20.3 7 5 A N < + 0 0 15 -3,-1.1 12,-0.6 84,-0.1 2,-0.3 0.424 51.2 80.3 -90.5 -0.7 29.4 34.6 21.6 8 6 A L E +AB 18 169A 0 161,-2.7 161,-1.4 10,-0.1 2,-0.3 -0.849 53.3 168.0-109.2 146.0 29.5 33.6 25.3 9 7 A R E +AB 17 168A 101 8,-2.2 8,-3.2 -2,-0.3 2,-0.3 -0.920 7.3 133.5-143.2 170.9 32.7 32.7 27.3 10 8 A G E - B 0 167A 4 157,-1.2 157,-2.9 -2,-0.3 2,-0.4 -0.953 49.2 -82.8 167.4-179.5 33.7 32.2 30.9 11 9 A K E > - B 0 166A 44 4,-0.5 3,-2.6 -2,-0.3 4,-0.3 -0.878 60.0 -89.6-110.3 137.0 35.5 30.1 33.5 12 10 A S T 3 S+ 0 0 9 153,-2.6 -1,-0.0 -2,-0.4 217,-0.0 -0.263 113.6 7.5 -51.7 124.7 33.8 27.0 35.0 13 11 A G T 3 S+ 0 0 30 216,-0.1 -1,-0.3 151,-0.1 216,-0.2 0.544 112.5 86.8 79.1 8.5 31.7 28.0 38.0 14 12 A Q S < S- 0 0 33 -3,-2.6 -2,-0.2 1,-0.2 98,-0.1 0.275 95.7-100.8-123.5 13.3 32.3 31.7 37.5 15 13 A G - 0 0 14 -4,-0.3 -4,-0.5 -5,-0.1 2,-0.4 0.076 31.5 -83.4 93.3 164.3 29.4 32.5 35.0 16 14 A Y - 0 0 10 210,-0.4 17,-3.2 17,-0.4 2,-0.3 -0.882 44.5-166.9-105.9 132.5 28.9 33.1 31.3 17 15 A Y E -AC 9 32A 30 -8,-3.2 -8,-2.2 -2,-0.4 2,-0.3 -0.900 12.1-153.3-123.4 154.7 29.6 36.5 29.9 18 16 A V E -AC 8 31A 2 13,-2.5 13,-3.0 -2,-0.3 2,-0.3 -0.896 27.8-114.0-119.5 145.2 28.9 38.3 26.6 19 17 A E E + C 0 30A 70 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.667 41.9 174.1 -81.8 134.7 31.0 41.2 25.2 20 18 A M E - C 0 29A 0 9,-2.5 9,-2.4 -2,-0.3 2,-0.4 -0.955 25.0-135.4-135.8 157.5 29.1 44.5 25.0 21 19 A T E -DC 88 28A 19 67,-2.8 67,-2.1 -2,-0.3 2,-0.4 -0.949 17.6-168.5-116.3 138.9 30.0 48.1 24.2 22 20 A V E > -DC 87 27A 0 5,-1.9 5,-2.5 -2,-0.4 65,-0.2 -0.994 45.6 -7.6-126.5 133.2 28.9 51.0 26.3 23 21 A G T 5S- 0 0 5 63,-2.4 36,-0.1 -2,-0.4 62,-0.1 -0.138 88.1 -42.8 86.5-176.4 29.1 54.7 25.3 24 22 A S T 5S+ 0 0 31 1,-0.2 36,-3.1 2,-0.1 37,-0.3 -0.964 132.7 31.7-137.2 111.3 30.6 56.9 22.5 25 23 A P T 5S- 0 0 97 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 0.616 119.3-108.6 -69.2 156.9 33.3 56.1 21.8 26 24 A P T 5 - 0 0 87 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.361 26.7-152.5 -63.3 130.6 32.4 52.4 22.6 27 25 A Q E < -C 22 0A 32 -5,-2.5 -5,-1.9 -2,-0.1 2,-0.3 -0.925 18.1-131.9-101.9 120.4 34.0 51.0 25.8 28 26 A T E +C 21 0A 58 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.614 33.9 170.2 -77.2 131.5 34.4 47.2 25.6 29 27 A L E -C 20 0A 2 -9,-2.4 -9,-2.5 -2,-0.3 2,-0.5 -0.997 34.3-128.7-143.7 144.6 33.2 45.3 28.6 30 28 A N E -C 19 0A 11 -2,-0.3 88,-2.6 -11,-0.2 89,-1.0 -0.840 32.5-162.8 -94.8 123.4 32.6 41.6 29.5 31 29 A I E -Ce 18 119A 0 -13,-3.0 -13,-2.5 -2,-0.5 89,-0.3 -0.955 18.8-122.3-121.2 123.6 29.1 41.3 31.0 32 30 A L E -Ce 17 120A 13 87,-3.2 89,-3.3 -2,-0.5 2,-0.8 -0.356 25.2-132.0 -58.2 125.7 27.6 38.4 33.0 33 31 A V E + e 0 121A 1 -17,-3.2 2,-0.5 87,-0.2 -17,-0.4 -0.747 35.3 177.6 -85.8 108.3 24.5 36.9 31.3 34 32 A D E > + e 0 122A 14 87,-2.4 89,-2.4 -2,-0.8 3,-1.1 -0.837 29.0 173.2-124.9 102.2 22.0 36.7 34.2 35 33 A T T 3 S+ 0 0 0 -2,-0.5 161,-0.5 1,-0.2 189,-0.2 0.438 81.6 69.5 -79.2 0.2 18.4 35.5 33.7 36 34 A G T 3 S+ 0 0 13 159,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.236 102.4 38.8-101.8 12.1 18.0 35.7 37.6 37 35 A S < - 0 0 6 -3,-1.1 87,-3.0 84,-0.1 92,-0.1 -0.910 62.6-145.5-153.6 168.9 18.1 39.6 37.8 38 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.280 62.0 97.7-129.3 9.6 16.9 42.6 35.8 39 37 A N - 0 0 6 98,-0.1 83,-1.9 89,-0.1 2,-0.7 -0.831 59.1-144.0-103.8 142.0 19.5 45.4 36.1 40 38 A F E +F 121 0A 8 -2,-0.4 62,-2.2 81,-0.2 2,-0.3 -0.941 40.2 164.6 -98.1 110.5 22.2 46.3 33.6 41 39 A A E -Fg 120 102A 0 79,-2.1 79,-3.0 -2,-0.7 2,-0.4 -0.994 17.0-170.3-136.7 139.2 25.0 47.2 35.9 42 40 A V E -Fg 119 103A 0 60,-2.8 62,-3.1 -2,-0.3 77,-0.3 -0.997 34.6-101.3-137.3 141.3 28.8 47.7 35.3 43 41 A G E + g 0 104A 1 75,-3.5 11,-3.2 -2,-0.4 62,-0.2 -0.309 41.1 174.9 -52.5 127.4 31.9 48.2 37.4 44 42 A A + 0 0 13 60,-2.6 12,-0.2 9,-0.3 -1,-0.1 0.253 56.7 39.3-127.7 12.2 32.6 52.0 37.1 45 43 A A S S- 0 0 34 59,-0.3 -1,-0.1 7,-0.1 7,-0.1 -0.944 101.0 -65.9-154.0 158.1 35.6 52.6 39.4 46 44 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.143 51.4 171.7 -55.8 146.8 38.8 50.6 40.2 47 45 A H > - 0 0 57 3,-0.3 3,-1.8 -4,-0.1 5,-0.1 -0.956 42.0-121.0-151.3 140.5 38.5 47.2 41.9 48 46 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.802 114.4 48.5 -53.5 -30.9 41.2 44.5 42.6 49 47 A F T 3 S+ 0 0 82 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.464 95.2 89.4 -91.5 -0.5 39.2 42.0 40.6 50 48 A L < - 0 0 21 -3,-1.8 -3,-0.3 1,-0.1 3,-0.1 -0.865 51.8-166.2-106.5 130.9 38.5 44.2 37.5 51 49 A H S S- 0 0 141 -2,-0.5 2,-0.2 1,-0.2 -1,-0.1 0.347 84.7 -11.4 -83.8 0.8 40.8 44.4 34.4 52 50 A R - 0 0 86 -5,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.890 63.9-149.9 173.6 164.6 38.8 47.5 33.5 53 51 A Y - 0 0 74 -2,-0.2 2,-0.3 -9,-0.1 -9,-0.3 -0.938 34.2 -87.0-148.5 163.3 35.6 49.5 34.3 54 52 A Y - 0 0 0 -11,-3.2 2,-0.7 -2,-0.3 -31,-0.1 -0.601 32.7-156.7 -73.9 126.8 33.1 51.8 32.6 55 53 A Q > - 0 0 66 -2,-0.3 3,-1.1 1,-0.2 4,-0.1 -0.876 9.9-175.7-111.5 93.7 34.2 55.4 32.6 56 54 A R G > S+ 0 0 59 -2,-0.7 3,-1.8 1,-0.2 6,-0.3 0.832 80.5 61.8 -52.6 -43.7 30.9 57.5 32.3 57 55 A Q G 3 S+ 0 0 140 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.738 100.4 56.0 -59.1 -23.1 32.8 60.8 32.0 58 56 A L G < S+ 0 0 94 -3,-1.1 2,-0.5 -33,-0.0 -1,-0.3 0.321 88.1 89.6 -94.4 2.6 34.5 59.6 28.8 59 57 A S X - 0 0 10 -3,-1.8 3,-0.9 1,-0.1 -36,-0.1 -0.931 57.8-162.2-105.4 122.5 31.2 58.8 26.9 60 58 A S T 3 S+ 0 0 104 -36,-3.1 -1,-0.1 -2,-0.5 -4,-0.0 0.678 94.7 51.6 -70.8 -21.9 29.7 61.7 24.8 61 59 A T T 3 S+ 0 0 31 -37,-0.3 2,-0.2 25,-0.1 -1,-0.2 0.398 82.9 118.0 -96.9 0.4 26.3 59.9 24.8 62 60 A Y < - 0 0 37 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.499 42.9-168.7 -73.6 135.7 26.2 59.3 28.6 63 61 A R E -H 84 0A 141 21,-2.5 21,-2.3 -2,-0.2 2,-0.3 -0.989 16.9-136.3-125.1 122.2 23.2 60.9 30.5 64 62 A D E -H 83 0A 49 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.577 5.9-159.0 -75.2 135.2 23.3 61.0 34.3 65 63 A L E - 0 0 76 17,-2.6 18,-0.2 -2,-0.3 -1,-0.1 0.516 29.0-133.6 -91.7 -3.9 19.9 60.1 35.9 66 64 A R E S+ 0 0 210 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.899 72.3 102.8 54.0 46.2 20.9 61.9 39.2 67 65 A K E - 0 0 111 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.936 58.4-147.6-156.8 132.0 19.6 58.9 41.2 68 66 A G E -H 81 0A 41 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.506 7.3-146.9 -97.8 171.1 21.6 56.2 42.9 69 67 A V E -H 80 0A 9 11,-2.6 11,-2.3 -2,-0.2 2,-0.5 -0.999 4.1-159.1-143.4 135.5 20.7 52.5 43.5 70 68 A Y E -H 79 0A 141 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.980 11.3-174.9-116.9 122.4 21.5 50.1 46.4 71 69 A V E +H 78 0A 2 7,-2.8 7,-1.5 -2,-0.5 2,-0.3 -0.781 5.4 179.6-124.0 89.2 21.3 46.3 45.6 72 70 A P E +H 77 0A 62 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.646 3.0 172.2 -90.6 146.5 21.8 43.9 48.5 73 71 A Y - 0 0 112 3,-2.3 3,-0.2 -2,-0.3 -2,-0.0 -0.838 46.7-100.3-133.4 175.6 21.6 40.1 48.2 74 72 A T S S+ 0 0 130 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.913 121.2 34.9 -63.5 -47.2 22.5 37.3 50.7 75 73 A Q S S- 0 0 155 1,-0.1 2,-0.3 -3,-0.0 -1,-0.2 0.442 130.7 -26.9 -92.5 -2.5 25.9 36.6 49.2 76 74 A G - 0 0 12 -3,-0.2 -3,-2.3 2,-0.0 2,-0.3 -0.982 53.8-135.3 172.5-178.3 26.9 40.1 48.1 77 75 A K E -HI 72 108A 60 31,-2.3 31,-2.4 -2,-0.3 2,-0.3 -0.988 4.2-163.3-160.1 157.8 25.9 43.6 47.1 78 76 A W E -HI 71 107A 0 -7,-1.5 -7,-2.8 -2,-0.3 2,-0.3 -0.980 4.8-167.2-143.1 152.9 26.6 46.5 44.7 79 77 A E E +HI 70 106A 85 27,-2.8 26,-2.0 -2,-0.3 27,-1.5 -0.958 21.2 144.5-135.1 154.2 25.7 50.2 44.7 80 78 A G E -HI 69 104A 3 -11,-2.3 -11,-2.6 -2,-0.3 2,-0.4 -0.995 44.9 -79.5-173.3 179.9 25.9 52.7 42.0 81 79 A E E -HI 68 103A 44 22,-1.8 22,-3.1 -2,-0.3 2,-0.3 -0.817 41.0-130.1 -99.7 132.9 24.7 55.7 40.0 82 80 A L E + I 0 102A 3 -15,-3.0 -17,-2.6 -2,-0.4 -15,-0.5 -0.598 43.0 134.0 -83.6 143.8 21.9 55.4 37.5 83 81 A G E -HI 64 101A 0 18,-1.4 18,-2.8 -19,-0.3 2,-0.3 -0.910 43.2-113.6-166.1-176.5 22.2 56.8 34.0 84 82 A T E +HI 63 100A 17 -21,-2.3 -21,-2.5 -2,-0.3 2,-0.3 -0.950 33.2 158.7-133.6 153.0 21.5 55.9 30.3 85 83 A D E - I 0 99A 0 14,-1.6 14,-2.4 -2,-0.3 2,-0.2 -0.956 47.2 -77.5-164.6 165.7 23.9 55.4 27.4 86 84 A L E - I 0 98A 52 -2,-0.3 -63,-2.4 12,-0.2 2,-0.4 -0.535 50.0-170.2 -74.1 131.6 24.2 53.8 23.9 87 85 A V E +DI 22 97A 0 10,-2.6 10,-2.7 -2,-0.2 2,-0.3 -0.986 10.4 172.0-130.8 137.5 24.7 50.0 24.2 88 86 A S E -D 21 0A 25 -67,-2.1 -67,-2.8 -2,-0.4 8,-0.1 -0.943 27.8-141.7-142.1 162.1 25.6 47.4 21.6 89 87 A I > - 0 0 8 4,-0.5 3,-1.5 6,-0.5 6,-0.2 -0.955 14.1-157.7-124.4 100.4 26.5 43.7 21.5 90 88 A P T 3 S+ 0 0 59 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.821 96.1 39.9 -53.0 -37.1 29.2 43.2 18.8 91 89 A H T 3 S+ 0 0 99 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.362 115.8 68.0-105.2 48.0 28.4 39.5 18.3 92 90 A G S < S- 0 0 9 -3,-1.5 80,-0.0 1,-0.2 -89,-0.0 -0.492 101.0 -27.2-137.7-152.9 24.6 40.2 18.6 93 91 A P - 0 0 21 0, 0.0 2,-2.2 0, 0.0 -4,-0.5 -0.374 64.1-110.2 -69.8 151.5 22.0 42.1 16.5 94 92 A N S S+ 0 0 173 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.436 83.8 105.5 -79.0 63.2 23.3 44.9 14.3 95 93 A V - 0 0 50 -2,-2.2 -6,-0.5 -6,-0.2 2,-0.4 -0.967 59.8-141.9-141.4 158.4 21.6 47.6 16.5 96 94 A T - 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