==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 27-JUN-12 4FSL . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.K.MUCKELBAUER . 1548 4 12 12 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 63305.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1049 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 442 28.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 7 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 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 . 4 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 . 184 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 160 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 122 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 10 0 4 0 4 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 8 8 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 . 11 13 7 13 12 16 2 1 1 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 4 0 8 0 0 0 0 0 0 0 0 4 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 47 A F >> 0 0 99 0, 0.0 3,-1.8 0, 0.0 4,-0.7 0.000 360.0 360.0 360.0 28.7 4.9 16.1 60.7 2 48 A V T 34 + 0 0 122 1,-0.3 3,-0.4 2,-0.2 180,-0.0 0.745 360.0 63.7 -56.1 -32.1 8.2 14.2 60.5 3 49 A E T 34 S+ 0 0 113 1,-0.2 -1,-0.3 89,-0.0 0, 0.0 0.736 105.6 45.5 -64.9 -25.1 6.5 10.9 59.8 4 50 A M T X4 S+ 0 0 4 -3,-1.8 3,-1.4 2,-0.1 172,-0.6 0.558 84.7 107.3-100.9 -14.0 5.2 12.3 56.4 5 51 A V T 3< S+ 0 0 40 -4,-0.7 170,-0.1 -3,-0.4 -3,-0.0 -0.451 89.6 14.5 -62.9 136.9 8.4 14.0 55.2 6 52 A D T 3 S+ 0 0 93 -2,-0.1 -1,-0.2 1,-0.1 167,-0.2 0.578 85.5 130.6 73.2 13.4 10.0 12.0 52.3 7 53 A N < + 0 0 17 -3,-1.4 12,-0.5 165,-0.1 2,-0.3 0.423 52.2 79.9 -79.2 1.0 6.8 9.9 51.7 8 54 A L E +AB 18 174A 0 166,-2.2 165,-3.2 10,-0.1 166,-1.2 -0.812 51.5 178.1-111.5 151.9 6.8 10.6 48.0 9 55 A R E +A 17 0A 74 8,-1.7 8,-3.0 -2,-0.3 2,-0.3 -0.932 36.1 62.3-140.4 164.5 8.6 9.0 45.1 10 56 A G E -A 16 0A 8 158,-0.5 2,-0.3 161,-0.3 6,-0.2 -0.777 63.7 -98.7 120.5-164.7 8.6 9.5 41.3 11 57 A K E >> -A 15 0A 62 4,-1.0 4,-2.5 -2,-0.3 3,-0.7 -0.960 35.5 -92.2-155.3 168.2 9.4 12.3 38.8 12 58 A S T 34 S+ 0 0 8 -2,-0.3 325,-0.2 1,-0.2 326,-0.1 0.810 119.1 51.3 -56.9 -36.9 7.6 15.0 36.8 13 59 A G T 34 S+ 0 0 12 1,-0.2 -1,-0.2 2,-0.1 221,-0.2 0.828 124.0 25.5 -71.3 -35.1 7.3 12.8 33.6 14 60 A Q T <4 S- 0 0 53 -3,-0.7 -2,-0.2 1,-0.2 -1,-0.2 0.497 115.0-114.6-108.2 -10.0 5.7 9.7 35.3 15 61 A G E < -A 11 0A 6 -4,-2.5 -4,-1.0 17,-0.1 2,-0.4 0.044 26.6 -79.9 93.6 159.8 4.1 11.5 38.2 16 62 A Y E -A 10 0A 2 215,-0.4 17,-3.3 17,-0.4 2,-0.3 -0.806 46.3-165.5-102.0 137.3 4.6 11.5 42.0 17 63 A Y E -AC 9 32A 4 -8,-3.0 -8,-1.7 -2,-0.4 2,-0.3 -0.906 14.2-155.4-130.0 151.7 3.2 8.7 44.1 18 64 A V E -AC 8 31A 2 13,-2.6 13,-3.3 -2,-0.3 2,-0.3 -0.889 30.2-110.1-117.9 148.7 2.5 7.8 47.8 19 65 A E E + C 0 30A 58 -12,-0.5 72,-0.3 -2,-0.3 2,-0.3 -0.643 42.9 172.4 -77.2 134.7 2.1 4.3 49.3 20 66 A M E - C 0 29A 1 9,-2.8 9,-2.9 -2,-0.3 2,-0.4 -0.958 23.6-139.6-136.6 157.2 -1.4 3.4 50.4 21 67 A T E -DC 88 28A 15 67,-3.0 67,-2.1 -2,-0.3 2,-0.4 -0.958 16.9-173.6-115.1 139.9 -3.2 0.3 51.7 22 68 A V E > +DC 87 27A 2 5,-2.2 5,-3.3 -2,-0.4 65,-0.2 -0.975 43.7 3.0-126.3 147.4 -6.6 -0.9 50.7 23 69 A G T 5S- 0 0 6 63,-2.3 36,-0.1 -2,-0.4 4,-0.1 0.040 88.7 -43.5 82.4 176.5 -8.8 -3.7 52.1 24 70 A S T 5S+ 0 0 29 2,-0.1 36,-2.5 1,-0.1 37,-0.3 -0.986 130.4 29.8-131.6 118.2 -8.6 -6.3 54.8 25 71 A P T 5S- 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.641 121.6 -98.5 -64.3 159.2 -5.9 -7.7 55.1 26 72 A P T 5 - 0 0 92 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.268 33.3-155.4 -59.0 124.5 -4.1 -4.5 53.8 27 73 A Q E < -C 22 0A 29 -5,-3.3 -5,-2.2 -4,-0.1 2,-0.4 -0.919 17.1-136.1 -99.2 118.8 -3.2 -4.6 50.1 28 74 A T E +C 21 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.606 31.0 167.4 -81.4 126.6 -0.3 -2.3 49.4 29 75 A L E -C 20 0A 3 -9,-2.9 -9,-2.8 -2,-0.4 2,-0.5 -0.985 35.3-126.2-135.5 148.2 -0.4 -0.1 46.3 30 76 A N E -C 19 0A 2 -2,-0.3 88,-3.2 -11,-0.2 89,-1.1 -0.843 33.3-159.5 -90.4 127.8 1.5 2.9 45.0 31 77 A I E -Ce 18 119A 1 -13,-3.3 -13,-2.6 -2,-0.5 89,-0.2 -0.941 16.1-123.5-124.1 119.8 -0.9 5.7 44.3 32 78 A L E -Ce 17 120A 10 87,-3.0 89,-3.1 -2,-0.5 2,-0.7 -0.302 24.5-131.5 -54.4 129.7 -0.3 8.8 42.0 33 79 A V E + e 0 121A 1 -17,-3.3 2,-0.4 87,-0.2 -17,-0.4 -0.806 34.9 175.9 -88.5 115.5 -0.9 12.1 43.8 34 80 A D E > + e 0 122A 11 87,-2.1 89,-3.2 -2,-0.7 3,-0.7 -0.911 29.6 176.7-134.6 109.0 -3.2 14.2 41.6 35 81 A T T 3 S+ 0 0 0 -2,-0.4 166,-0.4 1,-0.2 194,-0.2 0.476 82.2 69.4 -83.0 -1.7 -4.6 17.6 42.4 36 82 A G T 3 S+ 0 0 9 164,-0.1 2,-0.2 88,-0.1 -1,-0.2 0.401 100.8 40.1 -98.1 0.5 -6.2 17.7 38.9 37 83 A S < - 0 0 7 -3,-0.7 87,-3.1 84,-0.2 92,-0.1 -0.839 61.4-145.8-140.3 178.0 -8.9 14.9 39.5 38 84 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.2 100,-0.2 0.347 62.0 97.9-133.4 3.6 -11.3 13.8 42.2 39 85 A N - 0 0 7 89,-0.1 83,-1.7 98,-0.1 2,-0.8 -0.812 58.5-145.0-101.4 137.0 -11.5 10.0 42.0 40 86 A F E +F 121 0A 7 -2,-0.4 62,-2.7 81,-0.2 2,-0.4 -0.895 39.6 165.7 -92.4 107.9 -9.7 7.4 44.1 41 87 A A E -Fg 120 102A 0 79,-2.0 79,-3.3 -2,-0.8 2,-0.3 -0.982 16.1-174.0-133.1 138.5 -9.2 4.7 41.5 42 88 A V E -Fg 119 103A 0 60,-2.8 62,-3.5 -2,-0.4 77,-0.3 -0.969 36.5 -95.6-135.4 146.0 -6.9 1.6 41.4 43 89 A G E + g 0 104A 1 75,-3.0 11,-3.6 -2,-0.3 62,-0.1 -0.394 39.7 174.6 -55.5 128.9 -5.9 -1.1 39.0 44 90 A A + 0 0 11 60,-2.5 12,-0.2 9,-0.2 -1,-0.1 0.239 59.7 43.5-125.8 9.0 -8.2 -4.1 39.7 45 91 A A S S- 0 0 32 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.979 99.2 -75.0-152.2 151.0 -7.2 -6.4 36.9 46 92 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.135 51.4 175.0 -50.3 141.6 -3.9 -7.5 35.3 47 93 A H > - 0 0 50 3,-0.4 3,-2.2 -4,-0.1 5,-0.0 -0.977 41.4-118.1-152.5 139.5 -2.2 -5.0 33.0 48 94 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.747 115.9 43.9 -48.0 -32.6 1.1 -4.9 31.1 49 95 A F T 3 S+ 0 0 78 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.461 98.7 87.3 -94.5 -4.2 2.3 -1.8 33.1 50 96 A L < - 0 0 18 -3,-2.2 -3,-0.4 1,-0.1 3,-0.1 -0.858 48.7-172.5-105.0 128.3 1.1 -3.0 36.6 51 97 A H S S+ 0 0 146 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.651 80.6 3.5 -84.5 -18.4 3.2 -5.1 38.9 52 98 A R - 0 0 89 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.968 68.6-167.2-160.6 162.0 0.3 -5.6 41.3 53 99 A Y - 0 0 71 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.967 34.6 -76.7-154.9 168.2 -3.4 -4.7 41.6 54 100 A Y - 0 0 2 -11,-3.6 2,-0.7 -2,-0.3 -31,-0.0 -0.541 35.8-164.2 -72.5 123.3 -6.5 -4.4 43.8 55 101 A Q > - 0 0 64 -2,-0.4 3,-1.1 1,-0.2 4,-0.2 -0.880 7.0-176.0-113.8 98.7 -8.1 -7.8 44.5 56 102 A R G > S+ 0 0 43 -2,-0.7 3,-1.7 1,-0.3 6,-0.3 0.852 80.0 62.1 -62.8 -38.3 -11.6 -7.2 45.8 57 103 A Q G 3 S+ 0 0 143 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.690 102.6 52.7 -62.7 -20.4 -12.4 -10.9 46.4 58 104 A L G < S+ 0 0 100 -3,-1.1 2,-0.6 1,-0.0 -1,-0.3 0.430 92.7 85.7 -96.0 -1.7 -9.5 -11.0 48.9 59 105 A S X - 0 0 9 -3,-1.7 3,-0.9 -4,-0.2 -36,-0.1 -0.905 56.9-166.4-105.8 116.6 -10.8 -8.1 51.0 60 106 A S T 3 S+ 0 0 101 -36,-2.5 -1,-0.1 -2,-0.6 -4,-0.0 0.755 90.4 53.1 -69.0 -25.9 -13.3 -8.9 53.6 61 107 A T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 25,-0.1 -38,-0.1 0.427 80.8 123.6 -93.9 0.8 -14.2 -5.3 54.1 62 108 A Y < - 0 0 52 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.313 43.4-163.1 -59.7 141.3 -14.9 -4.7 50.4 63 109 A R E -H 84 0A 151 21,-2.2 21,-2.2 -2,-0.0 2,-0.5 -0.990 12.3-138.4-132.5 124.7 -18.4 -3.3 49.5 64 110 A D E -H 83 0A 101 -2,-0.4 19,-0.2 19,-0.2 18,-0.1 -0.708 10.4-168.3 -86.2 121.1 -19.8 -3.5 46.0 65 111 A L E - 0 0 81 17,-1.8 18,-0.2 -2,-0.5 -1,-0.1 0.438 31.6-135.1 -87.4 -1.2 -21.7 -0.3 44.9 66 112 A R E + 0 0 221 16,-0.4 2,-0.3 1,-0.1 17,-0.1 0.875 65.6 110.9 52.0 47.6 -23.1 -2.1 41.9 67 113 A K E - 0 0 114 15,-0.4 15,-3.0 2,-0.0 -2,-0.2 -0.976 58.2-135.9-153.6 135.0 -22.4 0.8 39.5 68 114 A G E -H 81 0A 52 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.435 14.5-157.5 -86.1 163.8 -20.0 1.3 36.7 69 115 A V E -H 80 0A 10 11,-2.3 11,-2.8 -2,-0.1 2,-0.5 -0.993 5.9-164.5-145.5 137.9 -17.8 4.4 36.0 70 116 A Y E -H 79 0A 105 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.988 6.2-175.8-126.0 121.7 -16.2 5.8 32.8 71 117 A V E -H 78 0A 4 7,-3.5 7,-2.1 -2,-0.5 2,-0.2 -0.837 7.6-179.6-124.8 89.9 -13.5 8.4 33.0 72 118 A P E +H 77 0A 54 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.609 2.9 178.4 -84.4 150.3 -12.2 9.8 29.7 73 119 A Y - 0 0 88 3,-2.5 37,-0.0 -2,-0.2 -2,-0.0 -0.789 43.5-104.0-130.3 179.1 -9.5 12.4 29.2 74 120 A T S S+ 0 0 130 -2,-0.3 3,-0.1 1,-0.2 -1,-0.0 0.891 120.7 35.7 -69.8 -39.4 -8.0 13.9 26.1 75 121 A Q S S- 0 0 134 1,-0.1 2,-0.3 -3,-0.0 -1,-0.2 0.669 131.9 -17.9 -91.5 -20.5 -4.8 11.9 26.4 76 122 A G - 0 0 9 2,-0.0 -3,-2.5 34,-0.0 2,-0.3 -0.946 57.0-145.4-168.7-176.9 -6.2 8.6 27.8 77 123 A K E -HI 72 108A 86 31,-2.3 31,-3.1 -2,-0.3 33,-0.4 -0.991 4.9-167.2-162.4 154.4 -9.2 7.0 29.6 78 124 A W E -HI 71 107A 2 -7,-2.1 -7,-3.5 -2,-0.3 2,-0.3 -0.987 3.1-164.2-143.2 155.5 -10.3 4.3 32.1 79 125 A E E +HI 70 106A 92 27,-2.9 27,-2.0 -2,-0.3 26,-1.8 -0.970 22.5 142.7-134.9 156.3 -13.5 2.6 33.2 80 126 A G E -HI 69 104A 4 -11,-2.8 -11,-2.3 -2,-0.3 2,-0.5 -0.919 43.4 -72.7-169.6-167.9 -14.3 0.5 36.2 81 127 A E E -HI 68 103A 86 22,-2.3 22,-2.5 -2,-0.3 -13,-0.2 -0.938 40.0-129.0-121.7 125.9 -16.5 -0.7 39.0 82 128 A L E + I 0 102A 5 -15,-3.0 -17,-1.8 -2,-0.5 -15,-0.4 -0.408 41.9 131.7 -79.3 145.4 -17.5 1.4 42.0 83 129 A G E -HI 64 101A 2 18,-1.3 18,-3.7 -19,-0.2 2,-0.3 -0.967 42.8-113.0-170.5 175.3 -17.2 0.3 45.6 84 130 A T E +HI 63 100A 18 -21,-2.2 -21,-2.2 -2,-0.3 2,-0.3 -0.948 33.1 157.6-123.3 150.2 -16.0 1.2 49.1 85 131 A D E - 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0 0 88 -2,-0.3 2,-0.4 -8,-0.1 -8,-0.2 -0.987 24.2-170.7-133.2 123.8 -8.1 4.2 58.6 97 143 A V E - I 0 87A 1 -10,-2.9 -10,-2.8 -2,-0.4 2,-0.6 -0.892 27.0-126.7-119.0 146.3 -11.0 5.5 56.6 98 144 A R E + I 0 86A 55 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.2 -0.807 48.6 166.7 -82.1 117.5 -13.9 4.0 54.7 99 145 A A E - I 0 85A 2 -14,-2.4 -14,-1.9 -2,-0.6 2,-0.3 -0.924 41.2 -95.5-136.3 158.0 -13.7 5.5 51.2 100 146 A N E - I 0 84A 30 36,-0.5 2,-0.4 -2,-0.3 -16,-0.3 -0.554 39.7-168.8 -71.0 135.2 -15.0 5.2 47.7 101 147 A I E - I 0 83A 3 -18,-3.7 -18,-1.3 -2,-0.3 2,-0.7 -0.996 15.8-148.8-130.2 126.7 -12.7 3.2 45.4 102 148 A A E -gI 41 82A 2 -62,-2.7 -60,-2.8 -2,-0.4 2,-0.9 -0.867 15.7-147.7 -92.0 113.9 -13.0 2.8 41.7 103 149 A A E -gI 42 81A 2 -22,-2.5 -22,-2.3 -2,-0.7 2,-0.4 -0.755 16.1-137.9 -84.0 107.2 -11.7 -0.6 40.7 104 150 A I E +gI 43 80A 5 -62,-3.5 -60,-2.5 -2,-0.9 -59,-0.3 -0.558 34.5 164.1 -73.2 119.9 -10.2 -0.1 37.2 105 151 A T E + 0 0 42 -26,-1.8 2,-0.3 -2,-0.4 -25,-0.2 0.670 67.4 21.9-107.6 -27.9 -11.2 -3.0 35.0 106 152 A E E + I 0 79A 128 -27,-2.0 -27,-2.9 2,-0.0 -1,-0.4 -0.995 66.8 169.8-143.4 142.1 -10.3 -1.5 31.6 107 153 A S E - 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