==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 16-AUG-12 4GMI . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.D.LINDBERG,D.DERBYSHIRE . 380 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16468.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 257 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 116 30.5 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 . 2 0.5 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 . 2 0.5 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 . 41 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 6.8 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+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 4 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 4 3 3 2 5 1 0 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 -3 A G 0 0 41 0, 0.0 95,-0.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -3.8 20.5 -1.7 30.3 2 -2 A S >> - 0 0 52 93,-0.1 3,-1.1 1,-0.1 4,-0.6 -0.292 360.0-103.9 -63.0 156.4 22.9 -1.7 27.2 3 -1 A F H >> S+ 0 0 79 1,-0.3 3,-1.7 2,-0.2 4,-0.8 0.899 123.0 54.5 -56.1 -40.3 21.3 -1.7 23.7 4 0 A V H >4 S+ 0 0 110 1,-0.3 3,-0.7 2,-0.2 -1,-0.3 0.859 102.3 55.9 -59.8 -32.6 22.1 -5.3 23.2 5 1 A E H <4 S+ 0 0 120 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.592 106.6 53.1 -76.3 -6.7 20.3 -6.2 26.5 6 2 A M H X< S+ 0 0 1 -3,-1.7 3,-1.8 -4,-0.6 164,-0.6 0.543 81.8 113.2 -98.3 -14.7 17.2 -4.4 25.0 7 3 A V T << S+ 0 0 47 -4,-0.8 162,-0.1 -3,-0.7 -3,-0.0 -0.347 85.7 11.5 -61.0 135.0 17.3 -6.5 21.8 8 4 A D T 3 S+ 0 0 89 149,-0.1 -1,-0.3 1,-0.1 161,-0.2 0.716 81.7 136.2 68.7 21.5 14.2 -8.8 21.6 9 5 A N < + 0 0 18 -3,-1.8 12,-0.6 84,-0.1 2,-0.3 0.389 52.7 78.1 -77.5 0.9 12.4 -7.1 24.4 10 6 A L E +AB 20 168A 0 158,-2.4 158,-1.4 10,-0.1 2,-0.3 -0.870 49.7 170.1-111.4 145.6 9.0 -7.1 22.5 11 7 A R E +AB 19 167A 106 8,-1.8 8,-3.0 -2,-0.3 2,-0.3 -0.857 8.6 154.2-136.0 172.3 6.5 -9.9 21.9 12 8 A G E -AB 18 166A 2 154,-1.2 154,-2.1 -2,-0.3 2,-0.4 -0.969 41.0-110.4-174.7 177.7 3.0 -9.9 20.5 13 9 A K E > - B 0 165A 64 4,-0.8 3,-2.0 -2,-0.3 152,-0.2 -0.985 55.9 -89.7-119.9 137.3 0.4 -11.9 18.7 14 10 A S T 3 S+ 0 0 29 150,-2.3 292,-0.1 -2,-0.4 214,-0.0 -0.173 112.3 11.4 -43.4 131.1 -0.3 -10.8 15.1 15 11 A G T 3 S+ 0 0 28 213,-0.1 -1,-0.2 1,-0.1 213,-0.1 0.553 115.5 83.7 77.6 2.1 -3.1 -8.1 14.9 16 12 A Q S < S- 0 0 53 -3,-2.0 -2,-0.2 1,-0.3 98,-0.1 0.250 95.6-106.5-124.2 16.4 -2.9 -7.7 18.7 17 13 A G - 0 0 14 -4,-0.2 -4,-0.8 -5,-0.1 2,-0.4 -0.093 29.5 -86.4 91.1 169.0 -0.0 -5.3 19.2 18 14 A Y E -A 12 0A 9 17,-0.4 17,-2.9 207,-0.3 2,-0.3 -0.941 43.2-163.5-116.9 141.9 3.5 -5.6 20.5 19 15 A Y E -AC 11 34A 24 -8,-3.0 -8,-1.8 -2,-0.4 2,-0.3 -0.918 12.0-153.1-134.6 154.4 4.3 -5.4 24.2 20 16 A V E -AC 10 33A 2 13,-2.5 13,-2.9 -2,-0.3 2,-0.3 -0.913 30.6-107.7-121.9 149.2 7.2 -4.9 26.5 21 17 A E E + C 0 32A 68 -12,-0.6 72,-0.5 -2,-0.3 2,-0.3 -0.633 45.6 169.6 -78.9 135.1 7.6 -6.1 30.1 22 18 A M E - C 0 31A 0 9,-2.9 9,-2.6 -2,-0.3 2,-0.4 -0.913 26.3-138.5-130.8 164.5 7.3 -3.4 32.8 23 19 A T E -DC 90 30A 16 67,-2.8 67,-2.0 -2,-0.3 2,-0.4 -0.977 15.9-169.9-120.2 146.8 7.1 -3.1 36.5 24 20 A V E > +DC 89 29A 1 5,-2.4 5,-2.3 -2,-0.4 65,-0.2 -0.991 46.9 7.5-127.9 139.9 4.8 -0.7 38.4 25 21 A G T 5S- 0 0 6 63,-2.3 4,-0.1 -2,-0.4 36,-0.1 -0.066 88.4 -51.2 91.8 171.1 4.8 0.1 42.1 26 22 A S T 5S+ 0 0 45 1,-0.2 36,-2.1 2,-0.1 37,-0.4 -0.979 129.7 31.8-130.4 121.3 6.9 -0.7 45.2 27 23 A P T 5S- 0 0 92 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.620 121.4-101.1 -64.9 160.9 7.5 -3.6 45.5 28 24 A P T 5 - 0 0 88 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.274 30.1-157.6 -62.9 129.2 7.4 -4.1 41.7 29 25 A Q E < -C 24 0A 30 -5,-2.3 -5,-2.4 -4,-0.1 2,-0.3 -0.948 18.8-134.2-104.7 119.6 4.4 -5.6 40.0 30 26 A T E +C 23 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.584 33.6 162.5 -78.0 129.4 5.2 -7.2 36.6 31 27 A L E -C 22 0A 3 -9,-2.6 -9,-2.9 -2,-0.3 2,-0.5 -0.986 37.6-123.5-142.7 152.2 2.9 -6.4 33.7 32 28 A N E -C 21 0A 25 -2,-0.3 88,-3.0 -11,-0.2 89,-0.8 -0.859 31.9-161.2 -96.3 134.2 3.1 -6.6 29.9 33 29 A I E -Ce 20 121A 0 -13,-2.9 -13,-2.5 -2,-0.5 89,-0.3 -0.958 16.8-125.0-129.5 124.0 2.4 -3.3 28.3 34 30 A L E -Ce 19 122A 10 87,-3.0 89,-3.5 -2,-0.5 2,-0.7 -0.375 24.8-130.0 -67.7 133.4 1.5 -2.6 24.7 35 31 A V E - e 0 123A 2 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.782 32.2-179.0 -92.1 112.8 3.8 -0.2 22.9 36 32 A D E > + e 0 124A 7 87,-2.7 89,-2.8 -2,-0.7 3,-0.9 -0.909 27.2 176.0-125.0 108.7 1.7 2.5 21.3 37 33 A T T 3 S+ 0 0 0 -2,-0.5 158,-0.5 1,-0.2 186,-0.2 0.492 82.1 70.4 -83.1 -3.9 3.1 5.4 19.2 38 34 A G T 3 S+ 0 0 15 156,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.177 102.1 32.9 -97.2 13.4 -0.5 6.4 18.5 39 35 A S < - 0 0 9 -3,-0.9 87,-3.0 84,-0.1 92,-0.1 -0.940 59.9-144.0-157.0 174.4 -1.4 7.7 22.0 40 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.257 63.3 100.0-134.7 13.9 0.1 9.4 25.0 41 37 A N - 0 0 4 98,-0.1 83,-1.0 89,-0.1 2,-0.6 -0.863 57.1-147.5-103.8 136.3 -1.5 7.9 28.2 42 38 A F E +F 123 0A 6 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.911 35.0 164.9 -97.4 122.4 0.3 5.2 30.2 43 39 A A E -Fg 122 104A 0 79,-2.4 79,-3.1 -2,-0.6 2,-0.4 -0.994 19.5-168.2-145.9 142.8 -2.6 3.0 31.6 44 40 A V E -Fg 121 105A 0 60,-2.8 62,-2.8 -2,-0.3 77,-0.3 -0.996 36.4 -98.9-135.8 143.5 -2.8 -0.4 33.2 45 41 A G E + g 0 106A 0 75,-3.1 11,-3.1 -2,-0.4 62,-0.1 -0.366 41.1 176.3 -53.2 130.2 -5.7 -2.8 34.0 46 42 A A + 0 0 11 60,-2.1 12,-0.2 9,-0.3 -1,-0.1 0.153 58.5 41.7-133.0 18.9 -6.3 -2.2 37.8 47 43 A A S S- 0 0 31 59,-0.3 -1,-0.2 7,-0.1 9,-0.1 -0.977 99.2 -74.1-157.7 159.4 -9.3 -4.4 38.4 48 44 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.170 49.2 171.9 -60.2 149.4 -10.3 -7.9 37.3 49 45 A H > - 0 0 55 3,-0.3 3,-1.9 -4,-0.1 59,-0.0 -0.981 43.2-114.6-151.7 148.6 -11.4 -8.5 33.7 50 46 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.786 116.8 42.7 -58.1 -29.2 -12.2 -11.7 31.8 51 47 A F T 3 S+ 0 0 81 64,-0.1 2,-0.5 65,-0.0 65,-0.2 0.338 93.8 95.1-100.5 6.9 -9.3 -11.1 29.4 52 48 A L < - 0 0 20 -3,-1.9 -3,-0.3 1,-0.1 3,-0.1 -0.890 50.3-166.8-101.9 126.4 -6.6 -9.9 32.0 53 49 A H S S- 0 0 126 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.749 79.7 -7.9 -73.3 -30.2 -4.2 -12.5 33.4 54 50 A R - 0 0 86 -7,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.940 67.3-157.4-157.5 174.2 -3.2 -10.0 36.1 55 51 A Y - 0 0 78 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.982 33.7 -83.5-161.2 156.7 -3.7 -6.4 37.0 56 52 A Y - 0 0 1 -11,-3.1 2,-0.7 -2,-0.3 -31,-0.1 -0.569 33.2-160.2 -70.4 121.8 -2.2 -3.5 39.0 57 53 A Q > - 0 0 63 -2,-0.3 3,-1.6 1,-0.1 4,-0.2 -0.896 6.5-173.9-105.2 96.0 -3.1 -3.6 42.8 58 54 A R G > S+ 0 0 61 -2,-0.7 3,-1.6 1,-0.3 6,-0.2 0.810 78.8 66.8 -62.3 -33.2 -2.5 -0.1 44.0 59 55 A Q G 3 S+ 0 0 144 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.680 98.3 54.4 -63.8 -15.9 -3.2 -1.0 47.6 60 56 A L G < S+ 0 0 100 -3,-1.6 2,-0.6 1,-0.1 -1,-0.3 0.418 93.2 84.9 -94.7 -3.5 0.0 -3.2 47.6 61 57 A S X - 0 0 10 -3,-1.6 3,-0.7 -4,-0.2 -36,-0.1 -0.889 54.0-170.9-105.9 117.6 2.2 -0.3 46.4 62 58 A S T 3 S+ 0 0 105 -36,-2.1 -1,-0.1 -2,-0.6 -4,-0.0 0.769 89.8 54.6 -74.4 -20.5 3.6 2.1 49.1 63 59 A T T 3 S+ 0 0 29 -37,-0.4 -1,-0.2 25,-0.1 23,-0.1 0.563 79.3 115.5 -91.0 -11.3 4.8 4.5 46.4 64 60 A Y < - 0 0 43 -3,-0.7 2,-0.5 -6,-0.2 23,-0.2 -0.331 46.8-167.7 -56.2 132.5 1.4 4.9 44.7 65 61 A R E -H 86 0A 151 21,-2.6 21,-2.2 -2,-0.0 2,-0.3 -0.985 15.3-136.2-124.8 123.6 0.1 8.4 45.0 66 62 A D E -H 85 0A 63 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.578 8.8-162.7 -79.6 134.5 -3.6 9.1 44.1 67 63 A L E - 0 0 58 17,-2.5 18,-0.2 -2,-0.3 -1,-0.1 0.405 31.2-130.8 -95.2 1.4 -4.1 12.2 41.9 68 64 A R E + 0 0 207 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.927 69.0 111.1 53.4 45.0 -7.9 12.4 42.7 69 65 A K E - 0 0 107 15,-0.5 15,-3.3 2,-0.0 -2,-0.2 -0.955 58.7-137.6-150.9 133.8 -8.9 12.8 39.1 70 66 A G E -H 83 0A 43 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.394 18.3-167.5 -83.1 164.5 -10.7 10.5 36.6 71 67 A V E -H 82 0A 12 11,-2.3 11,-2.3 -2,-0.1 2,-0.4 -0.987 7.8-167.0-154.7 149.3 -9.7 10.0 33.1 72 68 A Y E -H 81 0A 111 -2,-0.3 9,-0.2 9,-0.2 34,-0.0 -0.997 3.3-168.0-136.9 130.2 -11.4 8.4 30.0 73 69 A V E -H 80 0A 10 7,-2.5 7,-1.9 -2,-0.4 2,-0.8 -0.963 4.1-164.4-125.5 125.4 -9.7 7.5 26.7 74 70 A P E -H 79 0A 47 0, 0.0 5,-0.2 0, 0.0 4,-0.1 -0.873 15.2-167.1-103.5 106.5 -11.7 6.6 23.6 75 71 A Y - 0 0 46 3,-2.0 3,-0.2 -2,-0.8 -36,-0.0 -0.268 40.8 -97.7 -79.3 176.2 -9.4 5.0 21.1 76 72 A T S S+ 0 0 117 1,-0.3 2,-0.5 -2,-0.0 -1,-0.1 0.937 121.6 22.2 -60.1 -41.6 -10.3 4.3 17.4 77 73 A Q S S+ 0 0 161 1,-0.0 -1,-0.3 35,-0.0 34,-0.0 -0.986 128.8 1.5-121.9 124.5 -11.1 0.8 18.6 78 74 A G - 0 0 15 -2,-0.5 -3,-2.0 -3,-0.2 2,-0.3 0.051 62.1-147.5 95.2 161.9 -11.9 0.2 22.3 79 75 A K E -HI 74 110A 79 31,-1.7 31,-2.9 -5,-0.2 2,-0.3 -0.991 9.5-169.4-159.7 160.3 -12.1 2.7 25.2 80 76 A W E -HI 73 109A 3 -7,-1.9 -7,-2.5 -2,-0.3 2,-0.3 -0.972 7.9-154.5-149.5 164.7 -11.4 2.7 29.0 81 77 A E E +HI 72 108A 100 27,-2.6 26,-2.3 -2,-0.3 27,-1.8 -0.964 28.7 132.5-139.4 152.3 -12.0 4.8 32.1 82 78 A G E -HI 71 106A 9 -11,-2.3 -11,-2.3 -2,-0.3 2,-0.4 -0.935 47.9 -71.5-175.8-166.1 -10.0 4.9 35.3 83 79 A E E -HI 70 105A 50 22,-1.8 22,-2.9 -2,-0.3 2,-0.3 -0.922 38.0-128.1-119.7 135.1 -8.4 6.9 38.0 84 80 A L E + I 0 104A 3 -15,-3.3 -17,-2.5 -2,-0.4 -15,-0.5 -0.585 41.8 134.6 -81.3 149.7 -5.1 8.9 37.7 85 81 A G E -HI 66 103A 0 18,-1.8 18,-2.8 -19,-0.3 2,-0.3 -0.894 43.1-113.8-165.8-170.5 -2.2 8.6 40.1 86 82 A T E +HI 65 102A 20 -21,-2.2 -21,-2.6 -2,-0.3 2,-0.3 -0.945 34.1 158.5-134.9 153.1 1.7 8.3 39.9 87 83 A D E - I 0 101A 0 14,-1.9 14,-2.5 -2,-0.3 2,-0.3 -0.967 45.9 -77.0-159.6 179.1 4.0 5.5 40.9 88 84 A L E - I 0 100A 47 -2,-0.3 -63,-2.3 12,-0.2 2,-0.4 -0.639 46.8-171.4 -87.6 142.8 7.4 4.2 40.2 89 85 A V E +DI 24 99A 2 10,-3.2 10,-2.5 -2,-0.3 2,-0.3 -0.982 8.5 178.0-134.4 142.1 7.9 2.4 36.9 90 86 A S E -DI 23 98A 25 -67,-2.0 -67,-2.8 -2,-0.4 8,-0.1 -0.934 24.9-140.9-138.6 164.1 10.8 0.3 35.4 91 87 A I > - 0 0 9 6,-0.5 3,-2.3 4,-0.5 6,-0.2 -0.960 13.5-158.3-124.2 99.0 11.4 -1.6 32.2 92 88 A P T 3 S+ 0 0 57 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.859 96.1 33.2 -54.0 -34.4 13.4 -4.8 33.1 93 89 A H T 3 S+ 0 0 102 -72,-0.5 -84,-0.1 -84,-0.1 3,-0.1 -0.118 115.1 71.6-112.1 35.8 14.8 -5.2 29.5 94 90 A G S < S- 0 0 4 -3,-2.3 77,-0.1 1,-0.4 -89,-0.0 -0.329 103.7 -32.7-121.7-154.8 14.9 -1.4 28.9 95 91 A P - 0 0 14 0, 0.0 2,-2.1 0, 0.0 -4,-0.5 -0.278 67.1-105.7 -62.8 155.8 17.3 1.2 30.3 96 92 A N S S+ 0 0 146 -95,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.403 82.6 99.5 -84.6 68.4 18.5 0.6 33.8 97 93 A V - 0 0 46 -2,-2.1 -6,-0.5 -6,-0.2 2,-0.4 -0.942 57.4-142.3-146.8 164.5 16.5 3.3 35.6 98 94 A T E - 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