==== 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 4FM7 . 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) . 18037.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 266 67.5 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 . 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 . 50 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.2 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 . 2 4 2 3 3 4 0 1 0 0 0 1 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 0 104 0, 0.0 3,-2.2 0, 0.0 4,-0.9 0.000 360.0 360.0 360.0 -17.5 22.2 34.9 14.9 2 0 A V G >4 + 0 0 131 1,-0.3 3,-1.1 2,-0.2 175,-0.0 0.861 360.0 53.5 -47.9 -49.3 25.6 33.5 13.5 3 1 A E G 34 S+ 0 0 116 1,-0.2 -1,-0.3 89,-0.1 0, 0.0 0.560 106.0 53.6 -68.5 -10.4 27.5 36.6 14.8 4 2 A M G X4 S+ 0 0 18 -3,-2.2 3,-1.7 166,-0.0 167,-0.6 0.607 80.8 110.5 -97.5 -15.4 26.0 36.1 18.4 5 3 A V T << S+ 0 0 51 -3,-1.1 165,-0.2 -4,-0.9 -3,-0.0 -0.399 88.9 11.9 -61.3 132.6 27.2 32.4 18.7 6 4 A D T 3 S+ 0 0 91 149,-0.2 -1,-0.3 1,-0.1 164,-0.2 0.698 84.3 135.2 69.7 25.4 30.0 32.1 21.2 7 5 A N < + 0 0 14 -3,-1.7 12,-0.6 84,-0.1 2,-0.3 0.551 54.8 74.9 -82.7 -3.5 29.4 35.7 22.5 8 6 A L E +AB 18 169A 0 161,-2.5 161,-1.5 10,-0.1 2,-0.2 -0.844 54.1 160.8-107.3 149.1 29.6 34.4 26.2 9 7 A R E +AB 17 168A 127 8,-1.9 8,-2.9 -2,-0.3 2,-0.3 -0.831 7.1 134.0-144.7-177.8 32.8 33.5 28.1 10 8 A G E - B 0 167A 3 157,-0.8 157,-2.6 -2,-0.2 2,-0.4 -0.911 50.2 -77.4 156.2-179.8 33.8 33.1 31.7 11 9 A K E > - B 0 166A 41 4,-0.5 3,-2.5 -2,-0.3 155,-0.2 -0.902 61.6 -85.0-107.8 145.4 35.5 30.9 34.3 12 10 A S T 3 S+ 0 0 13 153,-3.1 -1,-0.1 -2,-0.4 217,-0.0 -0.156 114.8 4.9 -52.6 123.9 33.8 27.8 35.7 13 11 A G T 3 S+ 0 0 29 216,-0.1 -1,-0.3 215,-0.1 216,-0.1 0.598 111.0 92.3 75.7 10.3 31.5 28.7 38.7 14 12 A Q S < S- 0 0 31 -3,-2.5 -2,-0.2 1,-0.3 98,-0.1 0.191 93.9-107.5-119.9 20.8 32.2 32.5 38.1 15 13 A G - 0 0 15 -4,-0.2 -4,-0.5 -5,-0.1 2,-0.4 0.154 32.9 -79.7 77.1 166.0 29.2 33.1 35.8 16 14 A Y - 0 0 9 210,-0.4 17,-2.5 17,-0.4 2,-0.3 -0.825 44.6-164.0-100.2 145.3 29.0 33.8 32.1 17 15 A Y E -AC 9 32A 29 -8,-2.9 -8,-1.9 -2,-0.4 2,-0.3 -0.937 11.0-154.9-132.1 152.8 29.6 37.2 30.6 18 16 A V E -AC 8 31A 2 13,-2.5 13,-3.2 -2,-0.3 2,-0.3 -0.890 30.0-110.1-118.5 149.4 29.0 39.1 27.4 19 17 A E E + C 0 30A 66 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.633 43.6 174.6 -78.2 135.7 31.0 42.1 26.0 20 18 A M E - C 0 29A 0 9,-3.1 9,-2.6 -2,-0.3 2,-0.4 -0.953 22.4-142.0-137.4 159.1 29.2 45.4 26.1 21 19 A T E -DC 88 28A 19 67,-2.7 67,-2.8 -2,-0.3 2,-0.4 -0.971 14.4-169.8-123.4 140.7 29.9 49.0 25.4 22 20 A V E > +DC 87 27A 1 5,-2.0 5,-2.6 -2,-0.4 65,-0.2 -0.985 45.0 1.0-128.7 140.2 28.7 52.0 27.3 23 21 A G T 5S- 0 0 7 63,-2.7 36,-0.1 -2,-0.4 62,-0.1 0.032 89.4 -44.3 80.8 175.0 28.9 55.7 26.5 24 22 A S T 5S+ 0 0 30 2,-0.1 36,-3.0 1,-0.1 37,-0.3 -0.983 132.4 30.3-124.1 116.4 30.2 57.9 23.7 25 23 A P T 5S- 0 0 99 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 0.619 119.4-105.0 -65.6 158.7 33.0 57.0 22.8 26 24 A P T 5 - 0 0 86 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.394 28.5-155.5 -62.2 129.1 32.2 53.3 23.7 27 25 A Q E < -C 22 0A 28 -5,-2.6 -5,-2.0 -2,-0.1 2,-0.4 -0.912 18.8-134.5 -99.6 122.1 33.8 52.0 26.9 28 26 A T E +C 21 0A 58 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.679 32.5 165.0 -86.6 135.4 34.2 48.1 26.7 29 27 A L E -C 20 0A 3 -9,-2.6 -9,-3.1 -2,-0.4 2,-0.5 -0.974 36.2-123.7-144.1 150.2 33.2 46.1 29.7 30 28 A N E -C 19 0A 15 -2,-0.3 88,-3.0 -11,-0.2 89,-0.7 -0.882 32.8-160.1 -97.9 130.8 32.5 42.4 30.3 31 29 A I E -Ce 18 119A 0 -13,-3.2 -13,-2.5 -2,-0.5 89,-0.3 -0.969 17.7-122.9-125.0 125.6 29.0 42.0 31.8 32 30 A L E -Ce 17 120A 12 87,-2.7 89,-3.5 -2,-0.5 2,-0.7 -0.422 26.4-131.3 -60.4 126.6 27.6 39.0 33.8 33 31 A V E + e 0 121A 2 -17,-2.5 2,-0.5 -2,-0.2 -17,-0.4 -0.727 33.9 179.8 -85.8 110.2 24.4 37.6 32.1 34 32 A D E > + e 0 122A 14 87,-2.5 89,-2.8 -2,-0.7 3,-1.0 -0.872 30.0 172.8-125.5 102.5 21.9 37.4 34.9 35 33 A T T 3 S+ 0 0 0 -2,-0.5 161,-0.5 1,-0.2 189,-0.2 0.498 81.6 71.7 -79.6 -0.6 18.3 36.1 34.5 36 34 A G T 3 S+ 0 0 13 159,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.343 101.8 34.8 -92.5 -1.3 18.1 36.3 38.3 37 35 A S < - 0 0 8 -3,-1.0 87,-3.1 84,-0.2 92,-0.1 -0.917 61.9-142.2-147.7 174.6 18.0 40.1 38.5 38 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.253 63.7 94.5-130.9 9.1 16.8 43.2 36.7 39 37 A N - 0 0 7 98,-0.1 83,-1.4 89,-0.1 2,-0.7 -0.873 59.0-144.0-105.4 144.1 19.4 46.1 37.0 40 38 A F E +F 121 0A 8 -2,-0.4 62,-2.2 81,-0.2 2,-0.4 -0.921 39.2 165.2 -97.6 108.8 22.1 46.9 34.5 41 39 A A E -Fg 120 102A 0 79,-1.9 79,-3.1 -2,-0.7 2,-0.3 -0.981 16.7-169.9-133.3 143.1 24.9 48.0 36.9 42 40 A V E -Fg 119 103A 0 60,-2.7 62,-2.8 -2,-0.4 77,-0.3 -0.995 35.3 -99.7-133.4 142.2 28.6 48.5 36.2 43 41 A G E + g 0 104A 0 75,-3.3 11,-3.1 -2,-0.3 62,-0.2 -0.341 42.6 171.6 -54.4 128.2 31.7 49.0 38.4 44 42 A A + 0 0 10 60,-2.7 12,-0.2 9,-0.2 -1,-0.1 -0.013 57.3 49.3-137.7 31.0 32.3 52.8 38.1 45 43 A A S S- 0 0 26 59,-0.1 -1,-0.1 7,-0.1 9,-0.1 -0.933 100.6 -77.0-162.9 149.3 35.1 53.3 40.7 46 44 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.221 50.5 178.8 -57.0 141.7 38.4 51.5 41.3 47 45 A H > - 0 0 46 3,-0.5 3,-1.8 1,-0.1 59,-0.0 -0.979 39.3-121.2-145.0 137.1 38.0 48.1 43.0 48 46 A P T 3 S+ 0 0 121 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.806 116.6 43.1 -46.6 -35.0 40.8 45.6 43.9 49 47 A F T 3 S+ 0 0 86 64,-0.1 2,-0.5 62,-0.0 65,-0.4 0.482 98.1 88.2 -92.9 -5.8 39.0 43.0 41.7 50 48 A L < - 0 0 17 -3,-1.8 -3,-0.5 1,-0.1 3,-0.1 -0.854 50.2-171.5 -99.4 125.3 38.2 45.3 38.7 51 49 A H S S+ 0 0 162 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.754 80.9 0.5 -75.9 -28.3 40.8 45.8 35.9 52 50 A R - 0 0 91 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.944 68.2-165.9-153.1 165.8 38.7 48.6 34.5 53 51 A Y - 0 0 73 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.983 36.8 -76.4-156.9 165.3 35.4 50.4 35.2 54 52 A Y - 0 0 1 -11,-3.1 2,-0.7 -2,-0.3 3,-0.1 -0.492 36.0-161.7 -71.3 122.5 32.8 52.8 33.7 55 53 A Q > - 0 0 65 -2,-0.3 3,-1.4 1,-0.2 4,-0.1 -0.888 6.5-174.1-109.8 92.7 34.1 56.4 33.6 56 54 A R G > S+ 0 0 58 -2,-0.7 3,-2.0 1,-0.3 6,-0.3 0.819 81.5 64.9 -53.7 -39.7 30.9 58.6 33.2 57 55 A Q G 3 S+ 0 0 140 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.735 97.9 57.2 -58.7 -22.3 33.0 61.7 32.9 58 56 A L G < S+ 0 0 85 -3,-1.4 2,-0.6 2,-0.0 -1,-0.3 0.406 89.9 87.1 -89.2 -5.7 34.4 60.3 29.6 59 57 A S X - 0 0 11 -3,-2.0 3,-0.8 1,-0.1 -36,-0.1 -0.904 54.7-166.7-104.9 119.7 30.9 59.8 27.9 60 58 A S T 3 S+ 0 0 102 -36,-3.0 -1,-0.1 -2,-0.6 -3,-0.0 0.652 93.3 52.3 -70.5 -17.8 29.5 62.8 26.0 61 59 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.435 80.7 117.6 -99.4 -2.9 26.1 60.9 26.0 62 60 A Y < - 0 0 39 -3,-0.8 2,-0.4 -6,-0.3 23,-0.2 -0.468 42.3-169.2 -70.0 135.8 25.8 60.2 29.8 63 61 A R E -H 84 0A 147 21,-2.5 21,-2.6 -2,-0.2 2,-0.2 -0.993 17.5-137.5-125.4 113.7 22.9 61.8 31.6 64 62 A D E -H 83 0A 49 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.541 4.7-157.1 -69.8 136.7 23.0 61.7 35.5 65 63 A L E - 0 0 80 17,-2.6 18,-0.2 2,-0.2 -1,-0.1 0.410 30.5-131.4 -92.5 0.6 19.6 60.8 37.0 66 64 A R E S+ 0 0 204 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.881 70.7 109.4 49.8 45.9 20.7 62.5 40.3 67 65 A K E -H 82 0A 102 15,-0.6 15,-3.2 2,-0.0 2,-0.2 -0.978 57.1-144.8-150.3 135.5 19.5 59.4 42.3 68 66 A G E -H 81 0A 46 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.641 10.2-152.5 -97.9 158.7 21.4 56.7 44.2 69 67 A V E -H 80 0A 6 11,-2.6 11,-2.4 -2,-0.2 2,-0.5 -0.992 1.9-157.4-134.2 138.7 20.4 53.1 44.5 70 68 A Y E -H 79 0A 147 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.984 11.2-176.9-119.6 118.4 21.3 50.6 47.3 71 69 A V E +H 78 0A 2 7,-2.9 7,-1.3 -2,-0.5 2,-0.3 -0.737 5.2 176.8-123.5 89.1 21.2 46.9 46.4 72 70 A P E +H 77 0A 64 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.640 0.9 175.6 -90.8 150.9 21.8 44.4 49.2 73 71 A Y - 0 0 112 3,-2.7 3,-0.2 -2,-0.3 -2,-0.0 -0.831 45.9 -98.8-134.2 173.5 21.6 40.6 49.0 74 72 A T S S+ 0 0 133 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.905 122.0 31.2 -59.6 -48.0 22.4 37.7 51.4 75 73 A Q S S- 0 0 156 1,-0.1 2,-0.3 -3,-0.0 -1,-0.2 0.421 130.5 -17.6 -95.2 -1.3 25.9 37.1 50.0 76 74 A G - 0 0 11 -3,-0.2 -3,-2.7 2,-0.0 2,-0.3 -0.982 54.6-144.7 177.9-177.4 26.9 40.6 48.8 77 75 A K E -HI 72 108A 46 31,-2.2 31,-2.7 -2,-0.3 2,-0.3 -0.986 3.1-163.5-165.2 160.4 25.9 44.1 47.9 78 76 A W E -HI 71 107A 2 -7,-1.3 -7,-2.9 -2,-0.3 2,-0.3 -0.970 3.5-164.4-150.0 149.1 26.5 47.1 45.8 79 77 A E E +HI 70 106A 73 27,-3.0 26,-1.8 -2,-0.3 27,-1.8 -0.964 24.9 144.9-127.9 150.7 25.5 50.8 45.9 80 78 A G E -HI 69 104A 4 -11,-2.4 -11,-2.6 -2,-0.3 2,-0.5 -0.959 43.4 -81.5-166.9-172.2 25.7 53.3 43.0 81 79 A E E -HI 68 103A 40 22,-2.2 22,-3.0 -2,-0.3 -13,-0.2 -0.911 36.9-132.6-114.1 130.2 24.4 56.3 41.1 82 80 A L E +HI 67 102A 3 -15,-3.2 -17,-2.6 -2,-0.5 -15,-0.6 -0.532 42.0 129.8 -82.4 145.5 21.7 56.1 38.5 83 81 A G E -HI 64 101A 0 18,-1.4 18,-2.9 -19,-0.3 2,-0.3 -0.933 45.3-107.1-170.1-177.2 21.9 57.6 35.1 84 82 A T E +HI 63 100A 16 -21,-2.6 -21,-2.5 -2,-0.3 2,-0.3 -0.947 34.8 157.6-128.5 153.5 21.4 56.9 31.4 85 83 A D E - I 0 99A 0 14,-1.8 14,-2.4 -2,-0.3 2,-0.4 -0.962 48.6 -77.7-161.4 169.6 23.8 56.3 28.5 86 84 A L E - I 0 98A 51 -2,-0.3 -63,-2.7 12,-0.2 2,-0.4 -0.636 51.1-170.7 -76.3 125.5 24.1 54.7 25.1 87 85 A V E +DI 22 97A 2 10,-2.9 10,-2.4 -2,-0.4 2,-0.3 -0.983 8.1 175.9-123.2 138.5 24.6 50.9 25.5 88 86 A S E -DI 21 96A 19 -67,-2.8 -67,-2.7 -2,-0.4 8,-0.1 -0.940 29.3-143.7-141.2 159.2 25.5 48.3 23.0 89 87 A I > - 0 0 5 6,-0.5 3,-2.0 4,-0.5 -69,-0.2 -0.947 17.1-161.3-116.4 94.6 26.3 44.5 22.7 90 88 A P T 3 S+ 0 0 48 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.922 94.2 40.6 -48.5 -42.9 29.1 44.3 20.0 91 89 A H T 3 S+ 0 0 76 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.174 116.9 63.7 -98.4 42.4 28.4 40.6 19.4 92 90 A G S < S- 0 0 11 -3,-2.0 -89,-0.1 1,-0.3 80,-0.0 -0.340 102.4 -17.8-134.5-147.8 24.7 41.1 19.7 93 91 A P - 0 0 18 0, 0.0 2,-2.0 0, 0.0 -4,-0.5 -0.423 66.4-114.1 -68.6 145.9 22.0 43.0 17.8 94 92 A N S S+ 0 0 171 -3,-0.1 2,-0.3 -6,-0.1 -3,-0.0 -0.389 84.6 98.1 -77.1 57.7 23.3 45.7 15.4 95 93 A V - 0 0 51 -2,-2.0 -6,-0.5 -6,-0.2 2,-0.4 -0.964 60.8-146.0-143.3 156.5 21.7 48.5 17.5 96 94 A T E - 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