==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-JAN-07 2OHN . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.PATEL . 377 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16816.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 247 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 106 28.1 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 43 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.4 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 . 4 1 3 3 4 4 0 0 0 1 0 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 0 100 0, 0.0 3,-0.8 0, 0.0 4,-0.7 0.000 360.0 360.0 360.0 -10.1 66.2 60.9 -16.3 2 0 A V G >4 + 0 0 120 1,-0.3 3,-0.6 2,-0.2 171,-0.0 0.824 360.0 65.2 -64.1 -29.8 69.4 59.8 -18.2 3 1 A E G 34 S+ 0 0 105 1,-0.2 -1,-0.3 89,-0.0 89,-0.0 0.895 105.2 44.8 -51.4 -41.5 71.2 62.1 -15.8 4 2 A M G X4 S+ 0 0 4 -3,-0.8 3,-1.3 165,-0.1 163,-0.6 0.584 84.2 116.0 -86.0 -11.2 70.1 59.7 -13.0 5 3 A V T << S+ 0 0 53 -4,-0.7 161,-0.1 -3,-0.6 -3,-0.0 -0.362 87.1 6.9 -63.3 135.4 70.9 56.4 -14.7 6 4 A D T 3 S+ 0 0 91 149,-0.1 -1,-0.3 1,-0.1 160,-0.2 0.785 84.3 137.7 66.1 31.8 73.6 54.4 -12.9 7 5 A N < + 0 0 3 -3,-1.3 12,-0.5 84,-0.1 2,-0.4 0.377 48.8 81.8 -90.6 6.0 73.8 56.8 -10.0 8 6 A L E +AB 18 165A 0 157,-2.1 157,-1.3 10,-0.1 2,-0.3 -0.893 52.9 173.5-114.2 143.6 74.0 54.0 -7.4 9 7 A R E +AB 17 164A 99 8,-2.2 8,-2.6 -2,-0.4 2,-0.3 -0.869 9.8 131.3-138.9 168.3 77.1 52.1 -6.3 10 8 A G E -AB 16 163A 3 153,-1.1 153,-2.4 -2,-0.3 2,-0.3 -0.980 44.1 -95.3 172.3-177.0 78.0 49.5 -3.7 11 9 A K E > - B 0 162A 91 4,-0.6 3,-2.4 -2,-0.3 4,-0.3 -0.956 57.0 -78.7-125.3 151.4 79.7 46.3 -2.7 12 10 A S T 3 S+ 0 0 52 149,-1.7 291,-0.1 -2,-0.3 213,-0.0 -0.161 115.5 2.8 -50.9 127.5 78.0 42.9 -2.4 13 11 A G T 3 S+ 0 0 34 1,-0.1 -1,-0.3 211,-0.0 212,-0.1 0.270 113.0 86.7 79.8 -9.6 76.1 42.6 0.9 14 12 A Q S < S- 0 0 44 -3,-2.4 -2,-0.2 1,-0.2 98,-0.1 0.188 92.4-118.0-106.0 9.3 76.9 46.2 2.0 15 13 A G - 0 0 16 -4,-0.3 -4,-0.6 -5,-0.1 2,-0.4 0.102 27.8 -70.2 82.6 171.8 74.0 47.9 0.3 16 14 A Y E -A 10 0A 9 17,-0.4 17,-3.2 206,-0.3 2,-0.3 -0.871 46.1-171.8-109.0 137.7 73.5 50.6 -2.5 17 15 A Y E -AC 9 32A 29 -8,-2.6 -8,-2.2 -2,-0.4 2,-0.3 -0.914 11.7-153.1-129.8 152.0 74.3 54.2 -1.9 18 16 A V E -AC 8 31A 2 13,-2.7 13,-3.0 -2,-0.3 2,-0.3 -0.897 29.1-108.2-118.2 147.6 73.8 57.5 -3.8 19 17 A E E + C 0 30A 60 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.657 43.5 171.2 -71.3 133.4 76.0 60.6 -3.7 20 18 A M E - C 0 29A 0 9,-2.7 9,-2.8 -2,-0.3 2,-0.4 -0.905 23.5-139.3-134.1 162.4 74.3 63.5 -1.9 21 19 A T E -DC 88 28A 19 67,-2.7 67,-2.2 -2,-0.3 2,-0.3 -0.984 17.0-170.1-122.8 141.9 75.5 66.9 -0.7 22 20 A V E > +DC 87 27A 0 5,-2.1 5,-3.1 -2,-0.4 65,-0.2 -0.952 44.3 6.1-127.6 150.1 74.6 68.5 2.6 23 21 A G T 5S- 0 0 5 63,-2.1 4,-0.1 -2,-0.3 36,-0.1 0.033 90.2 -47.6 76.7 175.6 75.1 72.1 3.9 24 22 A S T 5S+ 0 0 35 2,-0.2 36,-2.5 63,-0.0 37,-0.3 -0.976 129.9 32.2-134.8 116.9 76.5 75.3 2.4 25 23 A P T 5S- 0 0 92 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 0.573 121.0 -99.4 -67.1 167.2 79.0 75.1 0.9 26 24 A P T 5 - 0 0 91 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.389 31.6-156.5 -70.4 127.5 78.1 71.5 -0.2 27 25 A Q E < -C 22 0A 25 -5,-3.1 -5,-2.1 -2,-0.2 2,-0.4 -0.890 18.2-134.2 -94.8 125.0 79.6 68.6 1.7 28 26 A T E +C 21 0A 69 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.655 31.7 168.5 -81.6 128.2 79.7 65.4 -0.4 29 27 A L E -C 20 0A 2 -9,-2.8 -9,-2.7 -2,-0.4 2,-0.5 -0.997 34.2-129.7-137.0 141.4 78.6 62.1 1.3 30 28 A N E -C 19 0A 20 -2,-0.3 88,-3.1 -11,-0.2 89,-0.6 -0.830 33.7-164.6 -89.6 126.0 77.7 58.6 0.1 31 29 A I E -Ce 18 119A 0 -13,-3.0 -13,-2.7 -2,-0.5 89,-0.3 -0.956 19.3-120.1-126.4 124.8 74.3 57.7 1.5 32 30 A L E -Ce 17 120A 17 87,-2.8 89,-3.5 -2,-0.5 2,-0.6 -0.366 24.0-133.0 -60.1 131.0 72.7 54.3 1.7 33 31 A V E + e 0 121A 2 -17,-3.2 2,-0.4 87,-0.2 -17,-0.4 -0.811 33.6 173.1 -89.4 118.9 69.4 54.0 -0.1 34 32 A D E > + e 0 122A 14 87,-2.2 89,-2.5 -2,-0.6 3,-0.8 -0.910 26.6 178.4-139.1 105.3 66.9 52.4 2.3 35 33 A T T 3 S+ 0 0 0 -2,-0.4 157,-0.5 1,-0.2 185,-0.2 0.367 80.5 72.6 -84.2 4.1 63.2 52.0 1.6 36 34 A G T 3 S+ 0 0 12 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.296 101.3 35.8-101.6 12.0 62.8 50.1 5.0 37 35 A S < - 0 0 21 -3,-0.8 87,-2.7 84,-0.1 86,-0.2 -0.933 62.3-143.7-154.5 174.6 63.3 53.2 7.2 38 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.294 61.1 98.5-137.9 11.9 62.4 56.9 7.2 39 37 A N - 0 0 12 89,-0.1 83,-1.1 98,-0.1 2,-0.7 -0.866 58.5-143.3-100.4 137.1 65.2 58.9 8.9 40 38 A F E +F 121 0A 6 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.907 38.1 167.0 -88.7 113.2 67.9 60.8 6.9 41 39 A A E -Fg 120 102A 0 79,-2.6 79,-3.2 -2,-0.7 2,-0.3 -0.999 14.2-176.7-136.9 136.7 71.0 60.3 9.1 42 40 A V E -Fg 119 103A 0 60,-2.2 62,-3.0 -2,-0.4 77,-0.3 -0.967 35.6 -98.5-134.4 143.6 74.6 60.9 8.5 43 41 A G E + g 0 104A 1 75,-3.3 11,-3.3 -2,-0.3 62,-0.1 -0.387 37.3 174.2 -55.5 134.4 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 0.195 56.9 58.4-130.7 8.0 79.0 63.6 11.9 45 43 A A S S- 0 0 36 59,-0.3 2,-2.3 7,-0.1 9,-0.1 -0.951 94.6 -94.6-138.6 157.0 82.1 62.5 13.9 46 44 A P + 0 0 93 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.375 47.9 172.9 -77.4 63.4 85.4 60.9 12.9 47 45 A H > - 0 0 58 -2,-2.3 3,-1.8 1,-0.1 59,-0.0 -0.530 41.6-120.5 -61.3 135.1 84.5 57.2 13.5 48 46 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.703 108.5 58.6 -59.6 -24.2 87.6 55.3 12.1 49 47 A F T 3 S+ 0 0 72 64,-0.1 2,-0.4 65,-0.0 65,-0.3 0.615 89.2 97.2 -77.3 -13.7 85.5 53.3 9.5 50 48 A L < - 0 0 23 -3,-1.8 68,-0.1 1,-0.1 3,-0.1 -0.672 52.5-167.8 -90.6 130.1 84.3 56.5 7.8 51 49 A H S S+ 0 0 114 -2,-0.4 2,-0.3 64,-0.2 -1,-0.1 0.761 81.6 3.0 -70.1 -30.4 85.8 58.1 4.7 52 50 A R - 0 0 75 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.963 64.5-170.4-156.3 156.3 83.8 61.3 5.3 53 51 A Y - 0 0 69 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.984 36.4 -88.9-156.0 160.4 81.4 62.9 7.7 54 52 A Y - 0 0 2 -11,-3.3 2,-0.8 -2,-0.3 3,-0.1 -0.559 31.7-162.4 -73.4 124.0 79.1 65.9 8.1 55 53 A Q > - 0 0 61 -2,-0.4 3,-1.9 1,-0.1 4,-0.2 -0.864 5.2-173.5-112.1 90.6 80.9 68.9 9.6 56 54 A R G > S+ 0 0 47 -2,-0.8 3,-1.3 1,-0.3 6,-0.3 0.741 78.8 67.9 -59.8 -23.9 78.0 71.1 10.8 57 55 A Q G 3 S+ 0 0 144 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.702 94.9 55.5 -67.9 -24.7 80.5 73.8 11.7 58 56 A L G < S+ 0 0 101 -3,-1.9 2,-0.6 1,-0.1 -1,-0.3 0.436 91.9 94.3 -86.2 1.4 81.4 74.4 8.0 59 57 A S X - 0 0 15 -3,-1.3 3,-1.1 -4,-0.2 -36,-0.1 -0.846 50.9-169.5-113.0 113.5 77.7 75.0 7.1 60 58 A S T 3 S+ 0 0 111 -36,-2.5 -1,-0.1 -2,-0.6 -4,-0.0 0.779 92.7 50.2 -52.7 -34.1 76.0 78.5 6.9 61 59 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 -36,-0.1 23,-0.1 0.436 79.3 119.2 -98.6 -0.1 72.6 76.8 6.5 62 60 A Y < - 0 0 52 -3,-1.1 2,-0.4 -6,-0.3 23,-0.2 -0.355 39.3-171.8 -67.1 141.8 72.7 74.4 9.4 63 61 A R E -H 84 0A 152 21,-2.2 21,-1.9 -2,-0.0 2,-0.3 -0.963 17.6-134.9-139.9 124.8 70.0 74.8 12.1 64 62 A D E -H 83 0A 80 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.563 7.3-162.8 -78.3 134.2 69.9 72.8 15.4 65 63 A L E - 0 0 82 17,-2.3 18,-0.2 -2,-0.3 -1,-0.1 0.368 33.7-133.0 -92.7 -0.8 66.6 71.4 16.4 66 64 A R E + 0 0 215 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.893 69.1 109.5 45.2 48.8 68.0 71.0 19.9 67 65 A K E - 0 0 113 15,-0.4 15,-3.0 2,-0.0 -2,-0.2 -0.985 57.5-139.4-146.0 148.4 66.7 67.5 20.2 68 66 A G E -H 81 0A 45 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.585 8.4-152.0 -99.7 165.5 68.4 64.1 20.2 69 67 A V E -H 80 0A 6 11,-2.7 11,-2.9 -2,-0.2 2,-0.5 -0.998 4.5-164.9-138.7 138.0 67.5 60.8 18.6 70 68 A Y E -H 79 0A 133 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.983 10.6-177.4-123.8 118.6 68.3 57.2 19.6 71 69 A V E -H 78 0A 3 7,-3.5 7,-1.8 -2,-0.5 2,-0.2 -0.854 6.8-177.9-126.5 93.4 67.8 54.6 17.0 72 70 A P + 0 0 64 0, 0.0 2,-0.2 0, 0.0 5,-0.1 -0.624 14.5 168.6 -91.4 146.7 68.4 51.0 17.9 73 71 A Y S S- 0 0 108 -2,-0.2 2,-0.4 0, 0.0 3,-0.4 -0.591 70.4 -35.8-122.1-163.8 68.3 47.7 16.0 74 72 A T S S- 0 0 142 -2,-0.2 0, 0.0 1,-0.2 0, 0.0 -0.464 128.3 -23.6 -66.8 118.8 69.7 44.3 17.4 75 73 A Q S S+ 0 0 173 -2,-0.4 -1,-0.2 1,-0.1 34,-0.1 0.578 125.6 125.4 -11.8 81.1 72.7 45.5 19.4 76 74 A G + 0 0 7 -3,-0.4 -2,-0.2 32,-0.1 -1,-0.1 -0.255 39.8 126.8 176.5 -82.9 72.6 47.7 17.6 77 75 A K - 0 0 23 -5,-0.1 31,-3.1 -4,-0.1 2,-0.3 -0.049 29.2-148.1-118.9 173.3 72.4 51.3 17.3 78 76 A W E -HI 71 107A 1 -7,-1.8 -7,-3.5 29,-0.3 2,-0.3 -0.974 18.1-166.3-137.3 161.1 73.0 54.9 16.3 79 77 A E E +HI 70 106A 61 27,-2.5 26,-2.1 -2,-0.3 27,-1.7 -0.991 18.5 161.1-145.2 137.2 72.4 58.0 18.3 80 78 A G E -HI 69 104A 4 -11,-2.9 -11,-2.7 -2,-0.3 2,-0.5 -0.915 38.8-105.6-156.4 176.8 72.4 61.6 17.0 81 79 A E E -HI 68 103A 78 22,-2.2 22,-3.2 -2,-0.3 -13,-0.2 -0.960 39.9-129.0-116.2 126.8 71.5 65.2 17.2 82 80 A L E + I 0 102A 5 -15,-3.0 -17,-2.3 -2,-0.5 -16,-0.5 -0.459 41.8 130.6 -82.5 149.2 68.7 66.6 15.0 83 81 A G E -HI 64 101A 0 18,-1.3 18,-2.3 -19,-0.3 2,-0.3 -0.902 42.3-113.4-166.3-172.1 68.8 69.6 12.7 84 82 A T E +HI 63 100A 20 -21,-1.9 -21,-2.2 16,-0.3 2,-0.3 -0.952 32.7 156.4-136.7 156.7 68.0 70.8 9.2 85 83 A D E - I 0 99A 0 14,-1.5 14,-2.3 -2,-0.3 2,-0.3 -0.932 48.0 -72.3-164.4 175.9 70.2 71.9 6.4 86 84 A L E - I 0 98A 48 -2,-0.3 -63,-2.1 12,-0.2 2,-0.4 -0.633 49.1-170.2 -86.4 140.1 70.2 72.2 2.6 87 85 A V E +DI 22 97A 1 10,-3.0 10,-2.5 -2,-0.3 2,-0.3 -0.991 10.1 176.8-138.6 133.0 70.4 69.0 0.7 88 86 A S E -D 21 0A 28 -67,-2.2 -67,-2.7 -2,-0.4 8,-0.1 -0.909 25.3-140.6-128.6 160.6 71.0 68.1 -3.0 89 87 A I > - 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