==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-MAR-08 2ZJI . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.RANDAL,M.B.LAM,M.J.ROMANOWSKI . 370 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16278.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 29.7 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 . 2 0.5 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 . 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 . 46 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 6.5 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 . 1 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 . 3 3 4 1 2 5 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 1 444 A R 0 0 262 0, 0.0 173,-0.1 0, 0.0 171,-0.1 0.000 360.0 360.0 360.0 101.9 83.8 19.9 45.8 2 445 A G B +a 174 0A 11 171,-0.6 173,-1.6 1,-0.0 174,-0.4 0.116 360.0 50.6 117.4 -20.5 81.4 22.7 47.1 3 446 A S + 0 0 79 171,-0.2 173,-0.2 172,-0.1 169,-0.0 0.785 48.4 168.3-112.3 -78.2 83.8 25.6 47.6 4 447 A F > + 0 0 44 1,-0.1 3,-0.7 2,-0.1 4,-0.5 0.968 9.3 177.4 53.4 65.8 86.2 26.7 44.8 5 448 A V G > S+ 0 0 112 1,-0.2 3,-0.5 2,-0.2 -1,-0.1 0.765 73.4 63.8 -68.2 -27.1 87.3 30.0 46.3 6 1 A E G 3 S+ 0 0 127 1,-0.2 -1,-0.2 89,-0.0 -2,-0.1 0.788 103.4 47.1 -66.9 -30.0 89.8 30.6 43.4 7 2 A M G X S+ 0 0 9 -3,-0.7 3,-1.3 2,-0.1 161,-0.7 0.511 83.2 111.8 -94.9 -8.1 87.0 30.8 40.8 8 3 A V T < S+ 0 0 55 -3,-0.5 159,-0.1 -4,-0.5 -4,-0.0 -0.510 89.6 6.7 -70.2 131.9 84.6 33.1 42.7 9 4 A D T 3 S+ 0 0 82 -2,-0.2 -1,-0.3 149,-0.1 158,-0.2 0.749 85.4 135.5 67.4 28.6 84.3 36.6 41.0 10 5 A N < + 0 0 15 -3,-1.3 12,-0.6 84,-0.1 2,-0.4 0.375 50.3 82.2 -86.8 3.6 86.4 35.4 37.9 11 6 A L E +BC 21 166B 0 155,-2.3 155,-1.4 10,-0.1 2,-0.3 -0.886 52.5 174.2-111.6 143.6 83.9 37.0 35.5 12 7 A R E +BC 20 165B 99 8,-1.9 8,-3.1 -2,-0.4 2,-0.3 -0.890 11.7 136.7-135.4 165.5 83.8 40.7 34.4 13 8 A G E -BC 19 164B 1 151,-1.7 151,-2.6 -2,-0.3 2,-0.4 -0.968 43.8 -99.5 173.7 174.1 81.7 42.6 31.8 14 9 A K > - 0 0 97 4,-0.7 3,-2.7 -2,-0.3 4,-0.5 -0.944 54.1 -89.0-115.8 144.2 79.7 45.5 30.7 15 10 A S T 3 S+ 0 0 56 -2,-0.4 211,-0.0 1,-0.3 146,-0.0 -0.288 114.6 6.3 -55.0 119.1 75.9 45.5 30.6 16 11 A G T 3 S+ 0 0 34 -2,-0.1 -1,-0.3 210,-0.1 210,-0.2 0.352 114.4 85.7 89.2 -3.3 74.7 44.2 27.2 17 12 A Q S < S- 0 0 46 -3,-2.7 -2,-0.2 1,-0.3 98,-0.1 0.378 93.2-116.0-111.7 -0.5 78.3 43.4 26.2 18 13 A G - 0 0 12 -4,-0.5 -4,-0.7 17,-0.1 2,-0.4 -0.094 29.2 -72.5 90.0 172.1 78.5 39.9 27.7 19 14 A Y E -B 13 0B 8 17,-0.4 17,-3.4 204,-0.4 2,-0.3 -0.906 44.5-164.5-110.3 132.3 80.6 38.2 30.4 20 15 A Y E -BD 12 35B 30 -8,-3.1 -8,-1.9 -2,-0.4 2,-0.3 -0.889 8.0-156.5-121.2 149.1 84.3 37.4 30.0 21 16 A V E -BD 11 34B 0 13,-3.1 13,-3.4 -2,-0.3 2,-0.4 -0.878 28.9-108.8-116.3 150.7 86.9 35.2 31.8 22 17 A E E + D 0 33B 63 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.672 45.0 170.6 -79.8 129.8 90.7 35.6 31.8 23 18 A M E - D 0 32B 0 9,-3.1 9,-3.1 -2,-0.4 2,-0.4 -0.900 24.0-141.5-133.2 160.9 92.4 32.8 29.8 24 19 A T E -ED 91 31B 14 67,-2.6 67,-2.2 -2,-0.3 2,-0.4 -0.984 12.9-165.5-124.4 141.9 96.0 32.1 28.6 25 20 A V E > -ED 90 30B 2 5,-1.9 5,-1.9 -2,-0.4 65,-0.2 -0.983 49.2 -8.2-126.6 137.9 97.0 30.6 25.2 26 21 A G T 5S- 0 0 5 63,-1.9 4,-0.1 -2,-0.4 36,-0.1 -0.077 90.7 -42.4 77.8-177.0 100.3 29.2 24.2 27 22 A S T 5S+ 0 0 28 1,-0.2 36,-2.4 2,-0.2 37,-0.4 -0.975 128.2 36.0-141.6 125.2 103.7 29.2 25.9 28 23 A P T 5S- 0 0 94 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.515 120.2-103.4 -61.0 147.8 104.9 31.5 27.3 29 24 A P T 5 - 0 0 88 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.194 30.4-152.9 -52.9 126.6 101.2 32.1 28.3 30 25 A Q E < -D 25 0B 25 -5,-1.9 -5,-1.9 -4,-0.1 2,-0.3 -0.926 17.3-136.6-102.6 113.6 99.5 34.9 26.4 31 26 A T E +D 24 0B 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.506 30.7 168.0 -75.3 130.8 96.8 36.5 28.5 32 27 A L E -D 23 0B 3 -9,-3.1 -9,-3.1 -2,-0.3 2,-0.6 -0.994 35.5-125.9-140.2 146.5 93.4 37.2 26.9 33 28 A N E -D 22 0B 13 -2,-0.3 88,-3.0 -11,-0.2 89,-0.9 -0.850 34.4-164.2 -90.8 124.1 89.9 38.2 28.1 34 29 A I E -Df 21 122B 0 -13,-3.4 -13,-3.1 -2,-0.6 89,-0.2 -0.944 18.6-123.2-124.8 121.7 87.4 35.7 26.6 35 30 A L E -Df 20 123B 14 87,-2.6 89,-3.6 -2,-0.5 2,-0.6 -0.384 24.8-131.6 -60.4 126.4 83.6 36.0 26.3 36 31 A V E + f 0 124B 1 -17,-3.4 -17,-0.4 87,-0.2 2,-0.4 -0.747 33.2 175.7 -83.7 120.2 81.8 33.1 28.0 37 32 A D E > + f 0 125B 16 87,-2.1 89,-2.6 -2,-0.6 3,-0.8 -0.912 26.7 177.9-137.6 107.3 79.2 31.8 25.6 38 33 A T T 3 S+ 0 0 0 -2,-0.4 155,-0.6 1,-0.2 183,-0.2 0.423 81.6 70.6 -84.3 1.8 76.9 28.7 26.1 39 34 A G T 3 S+ 0 0 13 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.323 101.4 39.0-100.3 5.3 75.2 29.4 22.8 40 35 A S < - 0 0 30 -3,-0.8 87,-3.0 84,-0.2 86,-0.2 -0.900 62.1-145.2-145.6 175.3 78.2 28.4 20.6 41 36 A S + 0 0 3 90,-0.3 2,-0.5 -2,-0.3 100,-0.2 0.318 62.0 100.3-130.4 5.0 81.0 25.8 20.5 42 37 A N - 0 0 13 89,-0.1 2,-1.0 98,-0.1 83,-0.8 -0.831 57.7-146.4-102.0 131.4 84.1 27.4 19.0 43 38 A F E +G 124 0B 6 -2,-0.5 62,-2.6 81,-0.2 2,-0.4 -0.851 37.5 168.6 -87.5 102.7 87.0 28.7 21.0 44 39 A A E -Gh 123 105B 0 79,-2.0 79,-3.1 -2,-1.0 2,-0.3 -0.976 11.7-179.6-125.4 130.5 87.9 31.7 18.8 45 40 A V E -Gh 122 106B 0 60,-2.2 62,-3.0 -2,-0.4 77,-0.3 -0.956 37.0 -97.3-130.5 147.2 90.4 34.5 19.5 46 41 A G E + h 0 107B 1 75,-3.0 11,-3.7 -2,-0.3 62,-0.1 -0.413 38.3 173.6 -58.4 131.4 91.6 37.7 17.8 47 42 A A + 0 0 14 60,-2.2 12,-0.2 9,-0.3 61,-0.1 0.341 57.0 59.3-124.6 0.1 94.9 36.9 16.1 48 43 A A S S- 0 0 35 59,-0.5 2,-2.6 7,-0.1 9,-0.1 -0.922 96.3 -92.6-132.7 154.0 95.5 40.1 14.1 49 44 A P + 0 0 95 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.352 50.9 175.7 -70.7 67.6 95.8 43.8 15.2 50 45 A H > - 0 0 57 -2,-2.6 3,-1.6 1,-0.1 59,-0.0 -0.525 37.9-122.9 -66.5 138.0 92.2 44.8 14.8 51 46 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.760 108.8 55.4 -57.0 -31.0 91.7 48.5 16.0 52 47 A F T 3 S+ 0 0 75 64,-0.1 65,-0.4 62,-0.0 2,-0.3 0.608 90.5 99.3 -77.7 -12.8 89.1 47.6 18.6 53 48 A L < - 0 0 24 -3,-1.6 3,-0.1 1,-0.1 68,-0.1 -0.597 55.4-162.0 -89.8 134.4 91.4 45.0 20.3 54 49 A H S S- 0 0 119 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.826 82.9 -16.1 -70.4 -36.2 93.4 45.6 23.5 55 50 A R - 0 0 85 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.934 65.8-153.5-159.7 172.5 95.5 42.5 22.6 56 51 A Y - 0 0 69 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.984 33.7 -81.7-156.4 161.5 95.5 39.5 20.3 57 52 A Y - 0 0 1 -11,-3.7 2,-0.7 -2,-0.3 -31,-0.1 -0.537 35.5-163.6 -70.3 119.8 96.9 35.9 19.9 58 53 A Q > - 0 0 63 -2,-0.4 3,-1.5 1,-0.1 4,-0.3 -0.839 7.1-176.2-109.8 92.9 100.4 35.9 18.5 59 54 A R G > S+ 0 0 48 -2,-0.7 3,-1.2 1,-0.3 6,-0.3 0.771 78.8 64.0 -60.4 -31.4 101.1 32.4 17.2 60 55 A Q G 3 S+ 0 0 146 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.732 99.5 54.7 -66.0 -23.2 104.7 33.2 16.3 61 56 A L G < S+ 0 0 96 -3,-1.5 2,-0.6 -33,-0.0 -1,-0.2 0.523 92.6 86.9 -87.3 -7.7 105.5 33.8 20.0 62 57 A S X - 0 0 11 -3,-1.2 3,-0.7 -4,-0.3 -36,-0.1 -0.853 55.2-167.8-103.4 120.4 104.2 30.4 21.1 63 58 A S T 3 S+ 0 0 106 -36,-2.4 -1,-0.1 -2,-0.6 -4,-0.0 0.657 88.7 53.3 -76.4 -17.0 106.5 27.4 21.0 64 59 A T T 3 S+ 0 0 35 -37,-0.4 -1,-0.2 25,-0.1 2,-0.1 0.356 78.2 122.2-103.4 4.2 103.6 24.9 21.5 65 60 A Y < - 0 0 45 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.434 40.1-168.5 -67.4 138.7 101.4 26.1 18.6 66 61 A R E -I 87 0B 151 21,-2.4 21,-2.4 -2,-0.1 2,-0.2 -0.971 15.8-135.9-133.5 118.1 100.5 23.4 16.0 67 62 A D E -I 86 0B 80 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.510 8.0-162.2 -75.9 135.0 98.8 24.4 12.7 68 63 A L E - 0 0 64 17,-2.0 18,-0.2 -2,-0.2 -1,-0.1 0.498 31.4-132.0 -92.7 -6.6 95.9 22.3 11.5 69 64 A R E + 0 0 227 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.793 68.3 115.4 59.0 33.0 96.1 23.7 8.0 70 65 A K E -I 85 0B 143 15,-0.5 15,-2.9 2,-0.0 2,-0.3 -0.971 54.0-144.2-132.5 146.0 92.4 24.3 7.9 71 66 A G E -I 84 0B 57 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.778 7.6-156.5-107.7 154.6 90.3 27.5 7.6 72 67 A V E -I 83 0B 3 11,-2.6 11,-2.6 -2,-0.3 2,-0.5 -0.996 4.2-168.4-134.1 129.0 86.9 28.3 9.2 73 68 A Y E -I 82 0B 119 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.974 5.0-174.6-117.4 120.3 84.3 30.8 8.1 74 69 A V E -I 81 0B 10 7,-2.8 7,-2.0 -2,-0.5 2,-0.2 -0.880 7.2-178.4-120.3 97.7 81.5 31.7 10.5 75 70 A P E +I 80 0B 77 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.605 5.6 167.3 -89.8 155.0 78.8 34.0 9.1 76 71 A Y - 0 0 89 3,-2.6 -2,-0.0 -2,-0.2 0, 0.0 -0.807 50.5 -70.0-148.8-167.8 75.7 35.3 10.9 77 72 A T S S+ 0 0 156 -2,-0.2 3,-0.1 1,-0.1 -1,-0.0 0.885 125.6 25.2 -61.3 -45.8 72.9 37.9 10.7 78 73 A Q S S- 0 0 60 34,-0.1 -1,-0.1 33,-0.1 2,-0.1 0.943 128.9 -45.7 -85.6 -55.1 75.0 41.1 11.1 79 74 A G - 0 0 10 33,-0.2 -3,-2.6 32,-0.1 2,-0.3 -0.332 58.6-108.5-147.2-133.0 78.5 40.1 9.9 80 75 A K E -IJ 75 111B 32 31,-1.7 31,-3.4 -5,-0.2 2,-0.3 -0.977 3.3-137.1-164.2 166.7 81.1 37.3 10.3 81 76 A W E -IJ 74 110B 14 -7,-2.0 -7,-2.8 -2,-0.3 2,-0.4 -0.977 16.8-168.7-137.4 140.5 84.4 36.1 11.6 82 77 A E E +IJ 73 109B 65 27,-3.7 26,-2.0 -2,-0.3 27,-1.9 -0.967 16.0 163.4-124.7 141.8 86.9 34.1 9.7 83 78 A G E -IJ 72 107B 2 -11,-2.6 -11,-2.6 -2,-0.4 2,-0.4 -0.943 37.3-107.0-152.0 170.5 90.0 32.3 11.1 84 79 A E E -IJ 71 106B 82 22,-2.3 22,-2.8 -2,-0.3 2,-0.2 -0.899 38.0-127.8-105.6 131.8 92.8 29.8 10.8 85 80 A L E +IJ 70 105B 3 -15,-2.9 -17,-2.0 -2,-0.4 -15,-0.5 -0.550 43.1 133.0 -85.4 141.9 92.5 26.5 12.8 86 81 A G E -IJ 67 104B 0 18,-1.5 18,-3.1 -19,-0.3 2,-0.3 -0.934 42.2-113.4-163.6-179.0 95.2 25.2 15.1 87 82 A T E +IJ 66 103B 20 -21,-2.4 -21,-2.4 -2,-0.3 2,-0.3 -0.971 34.2 153.6-130.5 149.9 95.9 23.8 18.6 88 83 A D E - J 0 102B 0 14,-1.6 14,-2.1 -2,-0.3 2,-0.5 -0.958 50.6 -69.1-160.6 173.3 97.9 25.1 21.6 89 84 A L E - J 0 101B 53 -2,-0.3 -63,-1.9 12,-0.2 2,-0.4 -0.630 50.7-169.1 -77.1 118.4 98.1 25.0 25.4 90 85 A V E +EJ 25 100B 1 10,-3.6 10,-2.3 -2,-0.5 2,-0.3 -0.915 9.5 170.6-116.2 135.5 95.1 26.6 27.0 91 86 A S E -EJ 24 99B 25 -67,-2.2 -67,-2.6 -2,-0.4 8,-0.1 -0.945 29.2-140.9-140.1 157.5 94.7 27.5 30.7 92 87 A I > - 0 0 7 4,-0.5 3,-2.0 6,-0.5 6,-0.2 -0.909 12.2-161.2-122.7 100.1 92.3 29.5 33.0 93 88 A P T 3 S+ 0 0 53 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.856 94.0 38.9 -48.2 -48.5 94.3 31.4 35.7 94 89 A H T 3 S+ 0 0 97 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.195 117.7 61.2 -97.3 40.1 91.3 31.9 38.0 95 90 A G S < S- 0 0 8 -3,-2.0 2,-0.1 1,-0.2 74,-0.0 -0.420 103.8 -21.4-133.3-149.2 90.0 28.4 37.2 96 91 A P - 0 0 16 0, 0.0 2,-2.4 0, 0.0 -4,-0.5 -0.407 64.9-114.2 -67.3 143.3 91.2 24.8 37.6 97 92 A N S S+ 0 0 170 -2,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.369 80.1 105.3 -78.8 62.4 95.0 24.4 38.0 98 93 A V - 0 0 41 -2,-2.4 -6,-0.5 -6,-0.2 2,-0.4 -0.895 56.3-146.7-136.9 164.0 95.4 22.5 34.7 99 94 A T E - 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