==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-OCT-05 2B8V . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.J.STACHEL,C.A.COBURN,T.G.STEELE,M.-C.CROUTHAMEL, . 373 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16659.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 252 67.6 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 . 108 29.0 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 . 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 . 44 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.2 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 . 3 4 1 3 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 43PA R 0 0 295 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 118.0 42.7 47.3 36.5 2 44PA R - 0 0 232 4,-0.0 2,-0.1 5,-0.0 3,-0.1 -0.645 360.0-149.5-175.7-123.7 43.2 44.3 34.2 3 45PA G > - 0 0 34 -2,-0.2 3,-2.0 1,-0.1 4,-0.3 -0.127 31.7-103.8 130.4 132.6 41.0 41.3 33.1 4 46PA S T 3 S+ 0 0 113 1,-0.3 3,-0.4 2,-0.1 -1,-0.1 0.915 123.0 28.7 -45.8 -59.2 41.7 37.7 32.0 5 47PA F T >> S+ 0 0 53 1,-0.2 3,-2.2 168,-0.2 4,-0.5 0.146 86.3 123.7 -90.7 20.0 41.2 38.3 28.3 6 48PA V G X4 + 0 0 64 -3,-2.0 3,-1.2 1,-0.3 -1,-0.2 0.800 64.5 61.4 -51.5 -35.4 42.4 41.9 28.6 7 1 A E G 34 S+ 0 0 130 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 0.667 102.1 53.1 -69.6 -14.6 45.2 41.5 26.0 8 2 A M G X4 S+ 0 0 22 -3,-2.2 3,-1.2 159,-0.0 160,-0.7 0.546 84.4 108.9 -94.4 -8.6 42.6 40.6 23.3 9 3 A V T << S+ 0 0 34 -3,-1.2 158,-0.1 -4,-0.5 -3,-0.0 -0.465 87.0 10.1 -70.6 137.4 40.5 43.7 24.0 10 4 A D T 3 S+ 0 0 98 -2,-0.2 -1,-0.3 149,-0.1 157,-0.2 0.778 83.8 135.9 65.6 29.4 40.7 46.3 21.2 11 5 A N < + 0 0 16 -3,-1.2 12,-0.5 84,-0.1 2,-0.3 0.387 49.9 81.9 -88.2 4.3 42.5 43.9 18.9 12 6 A L E +AB 22 166A 0 154,-2.2 154,-1.1 10,-0.1 2,-0.3 -0.842 54.9 179.7-111.1 149.3 40.4 44.9 15.9 13 7 A R E -A 21 0A 114 8,-1.9 8,-2.6 -2,-0.3 2,-0.2 -0.863 6.9-172.1-137.3 170.4 40.8 47.9 13.6 14 8 A G - 0 0 28 -2,-0.3 2,-0.7 6,-0.2 5,-0.1 -0.693 18.7-141.9-172.1 114.1 39.0 49.3 10.6 15 9 A K S > S- 0 0 89 104,-0.8 3,-0.8 -2,-0.2 106,-0.1 -0.707 77.5 -34.8 -82.1 116.0 39.8 52.2 8.2 16 10 A S T 3 S- 0 0 90 -2,-0.7 2,-0.1 1,-0.2 3,-0.1 -0.371 112.7 -44.1 67.4-151.9 36.6 53.9 7.3 17 11 A G T 3 S+ 0 0 40 1,-0.1 -1,-0.2 285,-0.1 3,-0.1 -0.314 102.5 116.5-106.5 50.3 33.6 51.6 7.1 18 12 A Q S < S- 0 0 57 -3,-0.8 -3,-0.2 1,-0.4 -1,-0.1 -0.248 81.9 -72.9-112.1 44.7 35.4 48.9 5.1 19 13 A G - 0 0 20 -5,-0.1 2,-0.4 -3,-0.1 -1,-0.4 -0.140 49.0 -85.0 94.2 169.5 35.4 46.0 7.5 20 14 A Y - 0 0 22 17,-0.3 17,-2.7 203,-0.3 2,-0.3 -0.971 43.0-171.4-119.7 131.2 37.1 45.0 10.7 21 15 A Y E -AC 13 36A 10 -8,-2.6 -8,-1.9 -2,-0.4 2,-0.3 -0.917 13.0-156.4-129.1 153.0 40.4 43.2 10.7 22 16 A V E -AC 12 35A 2 13,-2.6 13,-2.9 -2,-0.3 2,-0.3 -0.901 30.8-106.9-122.1 148.8 42.8 41.5 13.2 23 17 A E E - C 0 34A 74 -12,-0.5 72,-0.4 -2,-0.3 2,-0.4 -0.590 37.9-178.9 -77.5 137.5 46.5 41.1 12.9 24 18 A M E - C 0 33A 0 9,-2.4 9,-2.8 -2,-0.3 2,-0.6 -1.000 16.7-146.2-138.0 135.9 47.7 37.5 12.1 25 19 A T E -DC 92 32A 25 67,-2.9 67,-2.1 -2,-0.4 2,-0.3 -0.914 20.1-175.1-109.9 123.2 51.2 36.3 11.7 26 20 A V E > +DC 91 31A 1 5,-3.0 5,-1.3 -2,-0.6 65,-0.2 -0.842 38.2 0.1-117.7 151.2 51.9 33.5 9.2 27 21 A G T 5S- 0 0 11 63,-2.1 4,-0.3 -2,-0.3 36,-0.1 0.010 85.2 -48.0 73.1-177.5 55.0 31.6 8.3 28 22 A S T 5S+ 0 0 44 2,-0.2 36,-2.7 1,-0.0 37,-0.4 -0.957 122.1 33.2-148.3 123.0 58.6 31.5 9.6 29 23 A P T 5S- 0 0 86 0, 0.0 36,-0.1 0, 0.0 -3,-0.1 0.566 123.1 -85.5 -60.8 166.3 60.3 33.9 9.9 30 24 A P T 5 - 0 0 109 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.145 43.6-176.0 -52.9 131.7 57.2 36.0 10.9 31 25 A Q E < -C 26 0A 26 -5,-1.3 -5,-3.0 -4,-0.3 2,-0.4 -0.917 12.6-162.1-129.9 101.4 55.0 37.6 8.3 32 26 A T E +C 25 0A 45 -2,-0.4 2,-0.3 -7,-0.3 -7,-0.2 -0.699 12.7 174.7 -91.1 135.6 52.2 39.7 9.8 33 27 A L E -C 24 0A 3 -9,-2.8 -9,-2.4 -2,-0.4 2,-0.6 -0.945 35.7-111.7-136.3 156.6 49.2 40.7 7.8 34 28 A N E -C 23 0A 10 -2,-0.3 88,-3.1 -11,-0.2 89,-0.9 -0.812 39.1-163.4 -90.2 122.0 45.9 42.5 8.5 35 29 A I E -Ce 22 123A 1 -13,-2.9 -13,-2.6 -2,-0.6 89,-0.3 -0.925 17.1-126.6-117.8 124.3 43.1 40.0 8.1 36 30 A L E -Ce 21 124A 15 87,-2.9 89,-3.4 -2,-0.5 2,-0.7 -0.426 23.7-130.5 -65.8 131.7 39.4 40.7 7.7 37 31 A V E + e 0 125A 3 -17,-2.7 2,-0.5 87,-0.2 -17,-0.3 -0.758 33.7 175.9 -87.0 114.4 37.2 38.9 10.3 38 32 A D E > + e 0 126A 8 87,-2.2 89,-2.8 -2,-0.7 3,-0.9 -0.889 26.3 175.6-129.5 105.6 34.4 37.2 8.3 39 33 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.4 1,-0.2 182,-0.2 0.416 79.6 74.2 -82.8 3.8 31.8 35.0 10.0 40 34 A G T 3 S+ 0 0 13 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.261 101.4 29.6 -99.6 11.0 30.1 34.7 6.6 41 35 A S < - 0 0 9 -3,-0.9 87,-3.0 84,-0.2 86,-0.1 -0.926 64.9-138.0-154.8 175.8 32.6 32.4 4.9 42 36 A S + 0 0 3 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.250 62.9 99.5-132.2 16.2 35.0 29.6 5.9 43 37 A N - 0 0 4 98,-0.1 83,-1.4 89,-0.1 2,-0.7 -0.868 56.5-145.8-108.5 139.3 38.3 30.1 4.0 44 38 A F E +F 125 0A 9 -2,-0.4 62,-2.4 81,-0.2 2,-0.3 -0.914 37.1 163.3 -97.8 116.7 41.5 31.6 5.5 45 39 A A E -Fg 124 106A 0 79,-2.3 79,-2.9 -2,-0.7 2,-0.4 -0.991 19.4-169.7-139.4 147.8 43.1 33.4 2.5 46 40 A V E -Fg 123 107A 0 60,-2.5 62,-2.9 -2,-0.3 77,-0.3 -0.996 36.3 -98.8-139.8 141.6 45.7 36.1 2.1 47 41 A G E + g 0 108A 0 75,-3.2 11,-3.0 -2,-0.4 62,-0.2 -0.336 39.7 177.0 -54.0 133.5 47.0 38.2 -0.7 48 42 A A + 0 0 13 60,-2.7 12,-0.2 9,-0.2 -1,-0.1 0.190 57.8 45.8-128.0 15.0 50.2 36.4 -1.9 49 43 A A S S- 0 0 31 59,-0.3 9,-0.1 7,-0.1 -1,-0.1 -0.980 98.7 -75.5-152.0 155.0 51.2 38.6 -4.9 50 44 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.232 50.6 175.5 -56.9 142.5 51.5 42.3 -5.5 51 45 A H > - 0 0 52 3,-0.4 3,-2.2 -4,-0.1 59,-0.0 -0.987 41.0-118.3-147.7 141.0 48.1 44.2 -6.0 52 46 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.794 116.8 43.9 -49.6 -33.4 47.4 47.9 -6.4 53 47 A F T 3 S+ 0 0 80 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.385 97.7 91.3 -95.7 2.6 45.4 48.0 -3.2 54 48 A L < - 0 0 19 -3,-2.2 -3,-0.4 1,-0.1 3,-0.1 -0.883 47.8-173.8-105.8 125.9 47.8 45.8 -1.1 55 49 A H S S+ 0 0 152 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.767 80.0 1.8 -81.2 -29.0 50.6 47.4 1.0 56 50 A R - 0 0 92 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.955 67.3-169.9-151.6 166.9 52.0 44.0 1.8 57 51 A Y - 0 0 76 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.979 35.9 -77.3-158.4 166.1 51.4 40.3 1.0 58 52 A Y - 0 0 1 -11,-3.0 2,-0.8 -2,-0.3 -31,-0.0 -0.545 34.3-162.3 -72.4 123.6 52.3 36.7 1.9 59 53 A Q > - 0 0 70 -2,-0.4 3,-1.5 1,-0.2 4,-0.4 -0.817 7.4-176.7-111.2 90.2 55.7 35.6 0.5 60 54 A R G > S+ 0 0 46 -2,-0.8 3,-1.5 1,-0.3 6,-0.3 0.817 78.2 63.5 -55.9 -37.3 55.7 31.8 0.6 61 55 A Q G 3 S+ 0 0 148 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.757 102.6 52.2 -62.1 -22.5 59.2 31.5 -0.7 62 56 A L G < S+ 0 0 90 -3,-1.5 2,-0.7 1,-0.1 -1,-0.3 0.539 92.0 84.8 -90.2 -7.6 60.4 33.3 2.4 63 57 A S X - 0 0 7 -3,-1.5 3,-1.2 -4,-0.4 -36,-0.1 -0.853 57.6-167.9 -99.8 111.5 58.6 31.0 4.8 64 58 A S T 3 S+ 0 0 102 -36,-2.7 -1,-0.1 -2,-0.7 -4,-0.0 0.726 88.0 54.7 -68.0 -22.4 60.6 27.8 5.6 65 59 A T T 3 S+ 0 0 33 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.2 0.428 79.3 118.9 -92.2 -0.5 57.5 26.2 7.2 66 60 A Y < - 0 0 40 -3,-1.2 2,-0.4 -6,-0.3 23,-0.2 -0.452 45.0-164.8 -68.9 136.9 55.2 26.6 4.2 67 61 A R E -H 88 0A 148 21,-2.3 21,-2.0 -2,-0.2 2,-0.3 -0.985 14.7-135.4-127.0 120.0 53.9 23.4 2.7 68 62 A D E -H 87 0A 93 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.559 9.8-164.6 -75.7 132.2 52.3 23.4 -0.7 69 63 A L E - 0 0 77 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.409 32.1-132.9 -94.5 0.6 49.1 21.4 -1.0 70 64 A R E + 0 0 220 16,-0.4 2,-0.3 1,-0.1 17,-0.1 0.900 66.4 111.4 48.3 52.8 49.3 21.4 -4.8 71 65 A K E - 0 0 88 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.964 59.8-132.7-155.2 135.2 45.7 22.4 -5.3 72 66 A G E -H 85 0A 49 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.396 19.1-161.8 -83.0 164.9 44.0 25.5 -6.6 73 67 A V E -H 84 0A 10 11,-1.9 11,-2.7 34,-0.1 2,-0.4 -0.990 6.5-167.1-149.4 140.3 41.1 27.2 -4.9 74 68 A Y E -H 83 0A 143 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.999 5.0-174.0-130.7 131.3 38.4 29.7 -6.1 75 69 A V E -H 82 0A 6 7,-2.4 7,-1.7 -2,-0.4 2,-0.4 -0.938 3.3-171.5-134.2 113.6 36.1 31.6 -3.9 76 70 A P E -H 81 0A 56 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.833 10.6-171.0-100.1 138.1 33.3 33.9 -5.1 77 71 A Y - 0 0 52 3,-3.1 3,-0.2 -2,-0.4 -36,-0.0 -0.603 45.8 -92.4-116.2-179.9 31.5 36.0 -2.5 78 72 A T S S+ 0 0 109 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.901 125.7 31.8 -58.8 -37.8 28.3 38.2 -2.8 79 73 A Q S S- 0 0 136 1,-0.1 -1,-0.3 35,-0.0 34,-0.0 -0.969 126.3 -22.4-124.5 113.4 30.8 40.9 -3.6 80 74 A G - 0 0 19 -2,-0.5 -3,-3.1 -3,-0.2 2,-0.3 -0.024 58.0-137.8 81.5 174.5 34.0 40.0 -5.5 81 75 A A E -HI 76 112A 9 31,-1.6 31,-3.1 -5,-0.3 2,-0.3 -0.970 8.0-156.5-166.7 158.5 36.0 36.8 -5.9 82 76 A W E -HI 75 111A 2 -7,-1.7 -7,-2.4 -2,-0.3 2,-0.4 -0.975 8.3-144.6-144.5 158.4 39.6 35.5 -5.9 83 77 A A E +HI 74 110A 20 27,-2.8 26,-2.1 -2,-0.3 27,-1.9 -0.942 34.7 141.6-120.8 144.3 41.7 32.6 -7.2 84 78 A G E -HI 73 108A 8 -11,-2.7 -11,-1.9 -2,-0.4 2,-0.4 -0.864 43.4 -91.7-159.8-165.0 44.6 31.1 -5.3 85 79 A E E -HI 72 107A 78 22,-1.8 22,-3.2 -2,-0.3 -13,-0.2 -0.986 34.0-128.1-130.8 136.5 46.7 28.1 -4.3 86 80 A L E + I 0 106A 0 -15,-3.0 -17,-2.2 -2,-0.4 -15,-0.5 -0.522 41.3 131.5 -87.6 150.6 46.3 26.0 -1.1 87 81 A G E -HI 68 105A 0 18,-1.1 18,-3.2 -19,-0.3 2,-0.3 -0.930 42.8-112.8-171.6-175.3 48.9 25.2 1.4 88 82 A T E +HI 67 104A 19 -21,-2.0 -21,-2.3 -2,-0.3 2,-0.3 -0.940 32.7 159.0-135.1 157.1 49.5 25.1 5.2 89 83 A D E - I 0 103A 0 14,-1.6 14,-2.1 -2,-0.3 2,-0.2 -0.960 47.7 -71.3-164.4 171.8 51.8 27.2 7.4 90 84 A L E - I 0 102A 59 -2,-0.3 -63,-2.1 12,-0.2 2,-0.4 -0.546 50.0-171.5 -74.7 140.2 52.2 28.2 11.0 91 85 A V E +DI 26 101A 1 10,-2.7 10,-2.4 -2,-0.2 2,-0.3 -0.997 11.6 167.6-140.2 132.2 49.7 30.8 12.1 92 86 A S E -D 25 0A 25 -67,-2.1 -67,-2.9 -2,-0.4 8,-0.1 -0.936 28.8-139.7-137.5 158.8 49.4 32.9 15.3 93 87 A I > - 0 0 5 4,-0.6 3,-2.3 6,-0.5 6,-0.2 -0.944 13.6-157.1-122.9 102.5 47.3 35.9 16.4 94 88 A P T 3 S+ 0 0 52 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.833 96.0 34.5 -47.5 -43.1 49.6 38.2 18.4 95 89 A H T 3 S+ 0 0 78 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.034 118.5 62.7-106.4 30.1 46.7 39.9 20.2 96 90 A G S < S- 0 0 6 -3,-2.3 -87,-0.1 1,-0.4 73,-0.0 -0.258 103.9 -17.2-125.0-147.1 44.6 36.7 20.2 97 91 A P - 0 0 10 0, 0.0 2,-1.8 0, 0.0 -4,-0.6 -0.248 64.4-116.0 -62.9 150.2 45.2 33.3 21.9 98 92 A N S S+ 0 0 171 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.505 82.4 90.8 -87.9 68.0 48.7 32.4 23.1 99 93 A V - 0 0 44 -2,-1.8 -6,-0.5 -6,-0.2 2,-0.4 -0.921 61.6-140.5-149.8 171.2 49.2 29.5 20.7 100 94 A T - 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