==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-FEB-12 4DUS . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.A.SICKMIER . 365 4 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16020.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 250 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 108 29.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 . 3 0.8 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 . 44 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 23 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 2 0 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 5 2 2 3 4 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 0 104 0, 0.0 3,-1.7 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0 18.7 65.9 60.9 -16.7 2 0 A V G > + 0 0 116 1,-0.3 3,-0.7 2,-0.2 170,-0.0 0.717 360.0 72.9 -69.0 -22.2 69.3 59.7 -18.0 3 1 A E G 3 S+ 0 0 111 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.857 104.6 40.8 -48.0 -39.1 71.0 62.2 -15.7 4 2 A M G X S+ 0 0 4 -3,-1.7 3,-1.3 164,-0.1 162,-0.6 0.463 86.5 115.7 -96.3 -3.5 70.0 59.8 -12.9 5 3 A V T < S+ 0 0 49 -3,-0.7 160,-0.1 -4,-0.3 -3,-0.0 -0.493 87.1 7.3 -71.3 133.8 70.7 56.4 -14.6 6 4 A D T 3 S+ 0 0 82 -2,-0.2 -1,-0.3 149,-0.1 159,-0.2 0.758 83.8 135.3 69.1 26.7 73.5 54.5 -12.9 7 5 A N < + 0 0 14 -3,-1.3 12,-0.5 84,-0.1 2,-0.4 0.277 48.5 87.6 -86.9 8.4 73.7 56.9 -9.9 8 6 A L E +A 164 0A 0 156,-2.4 156,-1.1 10,-0.1 2,-0.3 -0.942 51.1 170.1-112.4 134.3 73.8 54.0 -7.4 9 7 A R E +AB 163 17A 105 8,-2.5 8,-3.4 -2,-0.4 2,-0.3 -0.810 10.9 126.5-129.8 169.2 77.0 52.2 -6.3 10 8 A G E -AB 162 16A 4 152,-1.0 152,-1.5 -2,-0.3 2,-0.3 -0.977 46.7 -94.5 170.2-169.9 77.9 49.7 -3.6 11 9 A K E > -A 161 0A 97 4,-0.7 3,-2.6 -2,-0.3 4,-0.3 -0.974 53.5 -82.2-134.3 148.0 79.5 46.4 -2.7 12 10 A S T 3 S+ 0 0 43 148,-2.7 212,-0.0 -2,-0.3 149,-0.0 -0.208 116.5 7.4 -52.8 128.3 77.8 43.0 -2.3 13 11 A G T 3 S+ 0 0 37 1,-0.1 -1,-0.3 211,-0.0 211,-0.1 0.239 114.1 85.3 83.4 -13.0 76.2 42.6 1.1 14 12 A Q S < S- 0 0 44 -3,-2.6 -2,-0.2 1,-0.3 98,-0.1 0.281 92.2-114.4-106.9 8.5 76.9 46.3 2.0 15 13 A G - 0 0 17 -4,-0.3 -4,-0.7 -5,-0.1 2,-0.4 -0.044 30.7 -74.1 86.3 172.1 73.9 48.1 0.4 16 14 A Y E -B 10 0A 11 17,-0.4 17,-3.2 205,-0.3 2,-0.3 -0.919 46.1-167.6-111.7 134.6 73.4 50.6 -2.4 17 15 A Y E -BC 9 32A 32 -8,-3.4 -8,-2.5 -2,-0.4 2,-0.3 -0.878 11.4-158.5-125.2 155.5 74.4 54.2 -2.0 18 16 A V E - C 0 31A 3 13,-2.0 13,-2.7 -2,-0.3 2,-0.3 -0.926 31.9-106.2-125.0 148.9 73.8 57.5 -3.9 19 17 A E E + C 0 30A 66 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.617 44.8 173.8 -78.1 131.8 75.9 60.6 -3.7 20 18 A M E - C 0 29A 0 9,-3.4 9,-3.2 -2,-0.3 2,-0.4 -0.909 21.6-141.0-130.1 163.5 74.3 63.5 -1.7 21 19 A T E -DC 88 28A 18 67,-3.0 67,-2.1 -2,-0.3 2,-0.4 -0.985 14.1-168.1-125.2 143.6 75.3 66.9 -0.5 22 20 A V E > -DC 87 27A 0 5,-2.0 5,-2.4 -2,-0.4 65,-0.2 -0.964 44.5 -4.9-128.7 143.7 74.5 68.6 2.7 23 21 A G T 5S- 0 0 5 63,-2.4 4,-0.2 -2,-0.4 36,-0.1 0.211 89.4 -39.0 74.0 171.3 74.8 72.2 3.9 24 22 A S T 5S+ 0 0 34 2,-0.1 36,-2.5 63,-0.0 37,-0.3 -0.981 130.4 29.9-121.9 124.9 76.3 75.3 2.5 25 23 A P T 5S- 0 0 92 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 0.644 118.5-101.9 -66.0 165.9 78.8 75.1 1.0 26 24 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.376 29.9-158.1 -67.3 129.9 77.9 71.6 -0.1 27 25 A Q E < -C 22 0A 27 -5,-2.4 -5,-2.0 -4,-0.2 2,-0.3 -0.947 18.8-135.2-103.2 119.6 79.5 68.6 1.6 28 26 A T E +C 21 0A 56 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.578 31.0 171.2 -75.5 131.3 79.5 65.5 -0.6 29 27 A L E -C 20 0A 2 -9,-3.2 -9,-3.4 -2,-0.3 2,-0.5 -0.985 33.9-125.9-138.2 151.2 78.5 62.2 1.1 30 28 A N E -C 19 0A 11 -2,-0.3 88,-3.1 -11,-0.2 89,-0.8 -0.883 33.4-167.2 -94.0 126.2 77.6 58.6 0.1 31 29 A I E -Ce 18 119A 0 -13,-2.7 -13,-2.0 -2,-0.5 89,-0.3 -0.952 20.7-124.3-127.3 121.3 74.3 57.6 1.5 32 30 A L E -Ce 17 120A 14 87,-3.0 89,-3.9 -2,-0.5 2,-0.6 -0.391 26.1-130.9 -63.2 133.0 72.7 54.2 1.7 33 31 A V E + e 0 121A 2 -17,-3.2 2,-0.5 87,-0.2 -17,-0.4 -0.801 31.5 178.9 -91.9 117.3 69.3 54.1 0.0 34 32 A D E > + e 0 122A 7 87,-2.4 89,-2.7 -2,-0.6 3,-1.1 -0.852 26.9 177.1-132.5 99.4 66.8 52.4 2.3 35 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.4 1,-0.2 184,-0.2 0.503 81.6 72.7 -76.3 1.1 63.1 51.9 1.5 36 34 A G T 3 S+ 0 0 10 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.239 101.1 30.4 -99.5 12.9 62.9 50.1 4.9 37 35 A S < - 0 0 11 -3,-1.1 87,-2.9 84,-0.2 86,-0.2 -0.943 61.9-140.2-158.6 172.9 63.2 53.1 7.2 38 36 A S + 0 0 2 -2,-0.3 2,-0.4 90,-0.3 100,-0.3 0.250 63.0 104.2-133.4 12.2 62.3 56.8 7.2 39 37 A N - 0 0 5 98,-0.1 83,-1.9 89,-0.1 2,-0.6 -0.816 55.6-148.3 -95.4 135.9 65.2 58.6 8.9 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.4 81,-0.2 2,-0.3 -0.918 34.9 165.1 -94.8 119.9 67.8 60.6 7.1 41 39 A A E -Fg 120 102A 0 79,-2.3 79,-2.9 -2,-0.6 2,-0.3 -1.000 16.1-176.2-145.2 135.4 71.0 60.2 9.1 42 40 A V E -Fg 119 103A 0 60,-2.7 62,-3.1 -2,-0.3 77,-0.3 -0.984 36.8 -98.5-135.6 144.8 74.7 60.9 8.4 43 41 A G E + g 0 104A 1 75,-3.5 11,-3.4 -2,-0.3 62,-0.1 -0.397 36.7 177.0 -56.8 137.8 77.9 60.3 10.3 44 42 A A + 0 0 16 60,-2.1 12,-0.2 9,-0.3 -1,-0.1 0.242 58.1 57.8-128.3 7.2 78.9 63.5 12.1 45 43 A A S S- 0 0 38 59,-0.3 2,-2.3 7,-0.1 9,-0.1 -0.932 95.6 -93.7-139.2 159.3 82.0 62.4 13.9 46 44 A P + 0 0 95 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.380 47.8 176.2 -81.6 67.9 85.3 60.9 12.9 47 45 A H > - 0 0 62 -2,-2.3 3,-2.4 1,-0.1 5,-0.1 -0.516 39.8-121.2 -65.1 133.2 84.5 57.2 13.4 48 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.770 108.8 57.6 -54.9 -26.3 87.5 55.3 12.1 49 47 A F T 3 S+ 0 0 73 64,-0.1 65,-0.4 62,-0.0 2,-0.3 0.628 88.0 99.7 -76.9 -12.3 85.5 53.4 9.5 50 48 A L < - 0 0 23 -3,-2.4 3,-0.1 1,-0.1 68,-0.1 -0.599 56.1-161.1 -89.9 133.7 84.2 56.5 7.8 51 49 A H S S- 0 0 116 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.766 83.0 -15.2 -69.6 -29.1 85.7 58.0 4.6 52 50 A R - 0 0 79 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.959 64.6-155.9-166.8 167.2 84.0 61.3 5.5 53 51 A Y - 0 0 71 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.3 -0.969 34.1 -85.0-154.1 163.9 81.4 62.8 7.8 54 52 A Y - 0 0 2 -11,-3.4 2,-0.8 -2,-0.3 -31,-0.0 -0.617 34.5-162.5 -78.2 120.5 79.0 65.8 8.1 55 53 A Q > - 0 0 60 -2,-0.5 3,-1.5 1,-0.2 4,-0.1 -0.858 7.1-175.3-107.8 93.9 80.8 68.7 9.7 56 54 A R G > S+ 0 0 44 -2,-0.8 3,-2.8 1,-0.3 6,-0.2 0.879 77.9 68.9 -56.1 -41.2 78.0 71.0 10.9 57 55 A Q G 3 S+ 0 0 150 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.725 97.0 56.5 -49.6 -24.8 80.4 73.8 12.0 58 56 A L G < S+ 0 0 100 -3,-1.5 2,-0.6 1,-0.0 -1,-0.3 0.404 90.0 93.7 -88.2 2.4 81.2 74.3 8.3 59 57 A S X - 0 0 15 -3,-2.8 3,-0.8 1,-0.2 -36,-0.1 -0.867 49.5-169.8-116.5 119.2 77.6 75.0 7.3 60 58 A S T 3 S+ 0 0 106 -36,-2.5 -1,-0.2 -2,-0.6 -37,-0.0 0.837 93.7 47.5 -58.8 -38.6 75.8 78.4 7.0 61 59 A T T 3 S+ 0 0 34 -37,-0.3 -1,-0.2 25,-0.1 23,-0.1 0.434 82.2 121.0 -95.6 0.1 72.4 76.9 6.6 62 60 A Y < - 0 0 51 -3,-0.8 2,-0.4 -6,-0.2 23,-0.2 -0.331 39.6-171.8 -62.8 142.9 72.6 74.4 9.5 63 61 A R E -H 84 0A 148 21,-1.9 21,-1.9 -2,-0.0 2,-0.2 -0.985 17.6-132.4-141.9 131.5 69.9 74.7 12.2 64 62 A D E -H 83 0A 80 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.571 13.1-170.9 -82.9 139.1 69.8 72.8 15.5 65 63 A L E - 0 0 66 17,-2.0 18,-0.2 -2,-0.2 -1,-0.1 0.405 31.7-139.2-103.8 -5.6 66.5 71.2 16.6 66 64 A R E + 0 0 222 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.856 61.5 119.5 49.8 42.8 68.0 70.5 20.1 67 65 A K E - 0 0 129 15,-0.3 15,-2.8 2,-0.0 -2,-0.2 -0.991 57.1-134.8-131.3 142.5 66.4 67.0 20.2 68 66 A G E -H 81 0A 51 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.476 18.4-161.5 -86.3 163.5 68.2 63.7 20.5 69 67 A V E -H 80 0A 4 11,-1.9 11,-2.6 -2,-0.2 2,-0.4 -0.987 6.3-165.9-149.8 138.4 67.2 60.7 18.3 70 68 A Y E +H 79 0A 115 -2,-0.3 9,-0.2 9,-0.2 7,-0.0 -0.977 8.0 180.0-126.4 140.5 67.9 57.0 18.7 71 69 A V E -H 78 0A 8 7,-2.3 7,-2.0 -2,-0.4 2,-0.4 -0.849 7.5-174.5-148.5 109.1 67.4 54.3 16.0 72 70 A P E -H 77 0A 58 0, 0.0 5,-0.3 0, 0.0 2,-0.1 -0.869 10.9-171.3 -95.2 135.5 68.0 50.5 16.1 73 71 A Y - 0 0 59 3,-3.4 3,-0.3 -2,-0.4 37,-0.0 0.083 54.5 -65.0-100.1-147.8 67.7 48.5 12.9 74 72 A T S S- 0 0 115 1,-0.5 2,-0.3 -2,-0.1 3,-0.0 0.965 129.1 -7.3 -73.3 -54.2 67.7 44.7 12.5 75 73 A Q S S+ 0 0 127 34,-0.1 -1,-0.5 35,-0.1 34,-0.1 -0.978 121.1 53.0-126.7 151.8 71.2 44.9 13.7 76 74 A G - 0 0 0 -2,-0.3 -3,-3.4 -3,-0.3 2,-0.3 0.178 53.8-159.6 107.6 133.0 72.9 48.2 14.2 77 75 A K E -HI 72 108A 62 31,-2.2 31,-3.6 -5,-0.3 2,-0.3 -0.983 6.8-175.5-137.1 151.6 71.9 51.2 16.2 78 76 A W E -HI 71 107A 2 -7,-2.0 -7,-2.3 -2,-0.3 2,-0.3 -0.965 10.6-151.5-138.0 161.9 73.0 54.8 16.1 79 77 A E E +HI 70 106A 88 27,-3.6 26,-2.1 -2,-0.3 27,-1.8 -0.969 25.9 158.0-132.1 149.2 72.2 57.9 18.2 80 78 A G E -HI 69 104A 3 -11,-2.6 -11,-1.9 -2,-0.3 2,-0.5 -0.930 39.7-100.7-160.6 178.0 72.2 61.5 17.0 81 79 A E E -HI 68 103A 80 22,-1.9 22,-2.5 -2,-0.3 -13,-0.2 -0.949 38.7-127.8-116.3 127.6 71.2 65.1 17.2 82 80 A L E + I 0 102A 2 -15,-2.8 -17,-2.0 -2,-0.5 -16,-0.6 -0.423 41.0 143.0 -77.7 150.7 68.5 66.4 15.0 83 81 A G E -HI 64 101A 2 18,-1.4 18,-2.7 -19,-0.2 2,-0.3 -0.917 37.7-125.2-163.4 176.0 68.9 69.5 12.8 84 82 A T E +HI 63 100A 18 -21,-1.9 -21,-1.9 -2,-0.3 2,-0.3 -0.945 32.2 156.2-129.9 159.1 67.9 70.6 9.4 85 83 A D E - I 0 99A 0 14,-1.4 14,-2.4 -2,-0.3 2,-0.3 -0.953 47.5 -71.4-167.9 172.4 70.0 71.9 6.5 86 84 A L E - I 0 98A 50 -2,-0.3 -63,-2.4 12,-0.2 2,-0.4 -0.598 50.1-167.2 -81.7 139.8 70.0 72.2 2.7 87 85 A V E +DI 22 97A 2 10,-2.3 10,-1.9 -2,-0.3 2,-0.3 -0.971 11.4 177.0-135.6 138.4 70.3 69.0 0.7 88 86 A S E -D 21 0A 25 -67,-2.1 -67,-3.0 -2,-0.4 8,-0.1 -0.982 24.7-146.2-137.8 155.3 70.9 68.0 -2.9 89 87 A I > - 0 0 8 4,-0.4 3,-1.9 6,-0.4 6,-0.2 -0.932 15.2-160.1-115.7 101.9 71.4 64.9 -5.0 90 88 A P T 3 S+ 0 0 55 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.852 93.7 39.8 -53.2 -43.9 73.9 65.7 -7.8 91 89 A H T 3 S+ 0 0 98 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.221 115.5 66.6 -98.5 40.4 72.8 62.9 -10.0 92 90 A G S < S- 0 0 1 -3,-1.9 75,-0.1 1,-0.3 -89,-0.0 -0.504 101.4 -29.2-134.6-155.6 69.2 63.5 -9.2 93 91 A P - 0 0 16 0, 0.0 2,-1.7 0, 0.0 -4,-0.4 -0.186 66.1-105.3 -67.8 163.8 66.7 66.2 -9.8 94 92 A N S S+ 0 0 159 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.429 82.3 96.8 -90.9 64.2 67.9 69.8 -10.1 95 93 A V - 0 0 48 -2,-1.7 -6,-0.4 -6,-0.2 2,-0.3 -0.856 56.5-143.8-140.9 174.1 66.8 71.1 -6.7 96 94 A T - 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