==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-MAR-08 3CIC . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.STRICKLAND,J.CUMMING . 779 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32906.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 523 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 222 28.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 0.3 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 . 90 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 82 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.0 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 8 0 1 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 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 . 5 7 4 6 6 8 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 4 0 0 0 0 0 0 0 0 2 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 58 A G 0 0 55 0, 0.0 3,-0.4 0, 0.0 183,-0.1 0.000 360.0 360.0 360.0 112.2 36.6 -14.9 29.4 2 59 A S + 0 0 104 181,-0.3 3,-0.1 1,-0.2 182,-0.1 0.325 360.0 62.3 -95.5 6.2 33.8 -17.2 28.1 3 60 A F >> + 0 0 60 1,-0.1 3,-2.3 2,-0.1 4,-1.1 -0.225 54.3 151.2-125.9 45.6 32.6 -14.9 25.2 4 61 A V T 34 + 0 0 114 -3,-0.4 -1,-0.1 1,-0.3 -2,-0.1 0.729 67.0 65.3 -48.5 -28.6 35.7 -14.6 23.0 5 62 A E T 34 S+ 0 0 94 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.788 110.5 37.0 -69.9 -22.6 33.7 -14.1 19.9 6 63 A M T X4 S+ 0 0 11 -3,-2.3 3,-1.4 171,-0.0 172,-0.8 0.592 89.0 110.8-103.4 -14.0 32.4 -10.7 21.2 7 64 A V T 3< S+ 0 0 35 -4,-1.1 170,-0.1 1,-0.3 172,-0.0 -0.395 89.0 10.9 -62.6 135.8 35.6 -9.6 23.0 8 65 A D T 3 S+ 0 0 89 149,-0.1 -1,-0.3 1,-0.1 169,-0.2 0.766 85.1 132.8 67.9 27.5 37.2 -6.6 21.2 9 66 A N < + 0 0 16 -3,-1.4 12,-0.5 84,-0.1 2,-0.3 0.416 48.6 86.5 -89.7 2.7 34.2 -6.0 19.0 10 67 A L E -AB 20 176A 0 166,-2.4 165,-2.8 10,-0.1 166,-1.0 -0.786 50.4-177.4-107.4 149.3 34.1 -2.3 19.6 11 68 A R E +A 19 0A 72 8,-1.9 8,-2.9 -2,-0.3 2,-0.3 -0.929 38.3 56.5-133.8 159.0 35.9 0.6 17.9 12 69 A G E -A 18 0A 9 158,-0.5 2,-0.3 161,-0.3 6,-0.2 -0.811 64.0 -97.7 123.7-162.9 35.9 4.3 18.5 13 70 A K E >> -A 17 0A 65 4,-1.2 4,-2.0 -2,-0.3 3,-1.2 -0.971 35.4 -95.9-158.8 161.3 36.7 6.8 21.3 14 71 A S T 34 S+ 0 0 10 -2,-0.3 325,-0.2 1,-0.2 4,-0.1 0.864 117.5 55.3 -52.9 -41.1 34.8 8.8 24.0 15 72 A G T 34 S+ 0 0 24 1,-0.2 -1,-0.2 2,-0.1 221,-0.1 0.693 123.7 22.3 -68.2 -23.9 34.7 12.0 21.9 16 73 A Q T <4 S- 0 0 50 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.378 115.7-106.6-122.9 -0.2 33.0 10.4 18.9 17 74 A G E < -A 13 0A 10 -4,-2.0 -4,-1.2 17,-0.1 2,-0.4 0.052 26.7 -85.6 93.2 157.4 31.4 7.4 20.5 18 75 A Y E -A 12 0A 3 215,-0.4 17,-3.3 17,-0.3 2,-0.3 -0.873 44.9-168.4-102.7 132.9 31.9 3.6 20.5 19 76 A Y E -AC 11 34A 4 -8,-2.9 -8,-1.9 -2,-0.4 2,-0.3 -0.893 15.0-154.7-128.8 155.7 30.4 1.5 17.8 20 77 A V E -AC 10 33A 1 13,-2.4 13,-3.0 -2,-0.3 2,-0.3 -0.903 30.4-109.7-122.1 148.0 29.8 -2.2 16.9 21 78 A E E + C 0 32A 60 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.628 42.9 171.0 -80.7 137.4 29.4 -3.7 13.4 22 79 A M E - C 0 31A 0 9,-2.9 9,-2.6 -2,-0.3 2,-0.4 -0.902 23.8-139.0-137.4 165.3 25.9 -4.8 12.5 23 80 A T E -DC 90 30A 17 67,-2.3 67,-2.0 -2,-0.3 2,-0.4 -0.980 15.3-170.4-128.1 144.0 24.2 -6.1 9.4 24 81 A V E > +DC 89 29A 1 5,-2.0 5,-2.2 -2,-0.4 65,-0.2 -0.992 45.8 6.8-133.2 140.1 20.7 -5.1 8.2 25 82 A G T 5S- 0 0 5 63,-2.0 4,-0.1 -2,-0.4 36,-0.1 -0.059 87.8 -48.6 86.8 175.1 18.6 -6.6 5.4 26 83 A S T 5S+ 0 0 31 1,-0.2 36,-2.8 2,-0.1 37,-0.3 -0.975 130.4 31.0-135.5 115.6 18.9 -9.5 3.0 27 84 A P T 5S- 0 0 95 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.578 122.3-101.2 -67.2 155.4 21.4 -9.8 1.6 28 85 A P T 5 - 0 0 86 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.200 30.2-154.2 -54.8 131.9 23.2 -8.3 4.6 29 86 A Q E < -C 24 0A 28 -5,-2.2 -5,-2.0 -4,-0.1 2,-0.3 -0.947 18.1-135.0-106.9 119.3 24.2 -4.6 4.5 30 87 A T E +C 23 0A 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.593 32.1 165.9 -81.1 131.1 27.1 -3.9 6.8 31 88 A L E -C 22 0A 4 -9,-2.6 -9,-2.9 -2,-0.3 2,-0.5 -0.992 35.4-125.6-143.3 145.9 26.9 -0.8 9.0 32 89 A N E -C 21 0A 4 -2,-0.3 88,-3.0 -11,-0.2 89,-0.9 -0.837 32.4-158.2 -92.4 130.6 28.8 0.6 12.0 33 90 A I E -Ce 20 121A 0 -13,-3.0 -13,-2.4 -2,-0.5 89,-0.3 -0.949 16.2-124.4-123.9 123.0 26.4 1.4 14.8 34 91 A L E -Ce 19 122A 13 87,-3.1 89,-3.3 -2,-0.5 2,-0.8 -0.358 25.8-131.8 -58.2 126.9 26.9 3.7 17.8 35 92 A V E + e 0 123A 0 -17,-3.3 2,-0.5 87,-0.2 -17,-0.3 -0.769 33.1 177.7 -85.6 113.0 26.3 1.9 21.1 36 93 A D E > + e 0 124A 8 87,-2.4 89,-2.7 -2,-0.8 3,-1.0 -0.866 25.0 173.9-125.2 101.6 24.0 4.1 23.1 37 94 A T T 3 S+ 0 0 1 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.513 79.8 70.5 -79.1 -1.5 22.7 3.0 26.5 38 95 A G T 3 S+ 0 0 14 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.271 101.0 34.7 -98.6 9.3 21.1 6.4 26.8 39 96 A S < - 0 0 11 -3,-1.0 87,-2.8 84,-0.2 92,-0.1 -0.920 65.0-138.4-150.2 175.0 18.3 6.0 24.2 40 97 A S + 0 0 3 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.287 63.3 99.1-129.0 11.6 16.0 3.3 22.9 41 98 A N - 0 0 6 98,-0.1 83,-1.3 89,-0.1 2,-0.7 -0.857 56.0-147.1-104.7 136.9 15.8 3.5 19.1 42 99 A F E +F 123 0A 8 -2,-0.4 62,-2.2 81,-0.2 2,-0.4 -0.903 37.3 163.6 -96.2 117.5 17.7 1.5 16.6 43 100 A A E -Fg 122 104A 0 79,-2.4 79,-3.1 -2,-0.7 2,-0.3 -0.998 18.6-170.3-142.1 143.1 18.2 3.9 13.6 44 101 A V E -Fg 121 105A 0 60,-2.4 62,-3.0 -2,-0.4 77,-0.3 -0.978 36.0 -97.6-135.2 146.8 20.4 4.0 10.6 45 102 A G E + g 0 106A 1 75,-3.1 11,-2.9 -2,-0.3 62,-0.1 -0.390 41.1 172.8 -57.8 134.6 21.3 6.5 7.9 46 103 A A + 0 0 10 60,-2.4 12,-0.2 9,-0.2 -1,-0.1 0.132 57.6 44.2-134.2 17.6 19.1 5.6 4.9 47 104 A A S S- 0 0 29 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.970 99.9 -70.0-158.7 151.6 19.9 8.5 2.6 48 105 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.093 51.4 173.1 -46.3 139.4 23.0 10.4 1.4 49 106 A H > - 0 0 51 3,-0.4 3,-2.5 -4,-0.1 5,-0.1 -0.964 41.3-120.6-151.9 137.2 24.7 12.6 4.0 50 107 A P T 3 S+ 0 0 120 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.738 115.2 46.4 -48.6 -29.1 28.0 14.5 3.8 51 108 A F T 3 S+ 0 0 90 64,-0.1 2,-0.4 -3,-0.0 65,-0.3 0.399 100.3 82.3 -98.1 2.0 29.4 12.5 6.8 52 109 A L < + 0 0 22 -3,-2.5 -3,-0.4 1,-0.1 3,-0.1 -0.904 44.3 179.7-110.2 132.6 28.2 9.1 5.6 53 110 A H S S+ 0 0 137 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.353 80.7 22.8-106.9 2.6 30.1 6.9 3.1 54 111 A R + 0 0 73 -5,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.975 66.0 176.9-160.7 154.9 27.5 4.2 3.3 55 112 A Y - 0 0 70 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.988 40.5 -79.1-159.1 160.0 23.8 3.9 4.3 56 113 A Y - 0 0 3 -11,-2.9 2,-0.7 -2,-0.3 -31,-0.1 -0.463 36.7-159.5 -64.6 123.7 20.9 1.5 4.5 57 114 A Q > - 0 0 65 -2,-0.3 3,-1.7 1,-0.2 4,-0.2 -0.858 7.4-173.3-112.9 97.0 19.3 0.9 1.2 58 115 A R G > S+ 0 0 41 -2,-0.7 3,-1.6 1,-0.3 6,-0.3 0.804 80.8 62.1 -56.2 -36.2 15.8 -0.5 1.8 59 116 A Q G 3 S+ 0 0 140 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.616 101.0 55.4 -71.0 -11.4 15.1 -1.2 -1.9 60 117 A L G < S+ 0 0 95 -3,-1.7 2,-0.6 -33,-0.0 -1,-0.3 0.412 90.4 87.6 -99.0 -0.4 17.9 -3.7 -1.9 61 118 A S X - 0 0 11 -3,-1.6 3,-0.9 -4,-0.2 -36,-0.1 -0.896 55.3-165.8-104.9 119.8 16.6 -5.7 1.0 62 119 A S T 3 S+ 0 0 104 -36,-2.8 -1,-0.1 -2,-0.6 -4,-0.0 0.706 93.5 52.2 -72.9 -19.3 14.1 -8.6 0.2 63 120 A T T 3 S+ 0 0 29 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.404 79.7 124.8 -97.9 -0.1 13.3 -8.7 3.9 64 121 A Y < - 0 0 57 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.388 40.1-167.9 -60.8 132.6 12.5 -5.0 4.3 65 122 A R E -H 86 0A 145 21,-2.2 21,-2.2 -2,-0.1 2,-0.5 -0.993 13.5-140.7-128.2 122.6 9.0 -4.3 5.7 66 123 A D E -H 85 0A 81 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.718 8.9-165.5 -86.8 122.7 7.6 -0.8 5.6 67 124 A L E - 0 0 75 17,-2.2 18,-0.2 -2,-0.5 -1,-0.1 0.493 31.2-133.9 -83.9 -2.8 5.6 0.3 8.7 68 125 A R E + 0 0 226 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.869 66.7 116.0 54.0 41.7 4.2 3.3 6.9 69 126 A K E -H 84 0A 108 15,-0.5 15,-3.1 2,-0.0 -1,-0.2 -0.999 59.7-133.5-144.4 137.0 5.0 5.6 9.8 70 127 A G E -H 83 0A 53 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.471 20.2-158.9 -85.3 160.5 7.3 8.5 10.4 71 128 A V E -H 82 0A 8 11,-2.3 11,-2.9 -2,-0.1 2,-0.4 -0.999 7.8-168.2-145.5 139.3 9.5 8.8 13.4 72 129 A Y E -H 81 0A 95 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.995 2.6-175.3-129.6 127.6 11.2 11.7 15.2 73 130 A V E -H 80 0A 9 7,-2.3 7,-1.5 -2,-0.4 2,-0.7 -0.929 5.8-166.7-129.4 112.5 13.9 11.6 17.8 74 131 A P E -H 79 0A 49 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.846 13.9-171.3 -96.8 112.9 15.2 14.7 19.5 75 132 A Y - 0 0 50 3,-2.7 -36,-0.0 -2,-0.7 -2,-0.0 -0.400 39.3-105.4 -91.6 176.2 18.4 13.9 21.4 76 133 A T S S+ 0 0 114 1,-0.1 -1,-0.1 -2,-0.1 3,-0.1 0.923 120.5 32.3 -66.6 -41.3 20.2 16.3 23.8 77 134 A Q S S- 0 0 150 1,-0.1 2,-0.2 35,-0.0 -1,-0.1 0.859 130.5 -25.7 -81.8 -45.8 22.8 16.9 21.1 78 135 A G - 0 0 10 34,-0.0 -3,-2.7 -5,-0.0 2,-0.3 -0.765 58.6-126.1-153.4-162.4 21.1 16.6 17.8 79 136 A K E -HI 74 110A 89 31,-2.1 31,-2.9 -2,-0.2 2,-0.3 -0.993 8.6-161.5-159.4 159.7 18.1 15.1 16.1 80 137 A W E -HI 73 109A 1 -7,-1.5 -7,-2.3 -2,-0.3 2,-0.4 -0.980 8.4-150.6-144.1 156.0 16.9 12.9 13.2 81 138 A E E +HI 72 108A 86 27,-3.1 26,-2.2 -2,-0.3 27,-1.8 -0.969 31.2 153.8-124.0 141.8 13.7 12.2 11.3 82 139 A G E -HI 71 106A 5 -11,-2.9 -11,-2.3 -2,-0.4 2,-0.4 -0.886 41.4 -95.4-154.4-172.8 13.0 8.9 9.6 83 140 A E E -HI 70 105A 85 22,-2.0 22,-3.1 -2,-0.3 -13,-0.2 -0.963 37.6-128.6-118.7 127.3 10.7 6.2 8.3 84 141 A L E +HI 69 104A 2 -15,-3.1 -17,-2.2 -2,-0.4 -15,-0.5 -0.503 43.7 130.0 -78.7 142.3 9.8 3.1 10.4 85 142 A G E -HI 66 103A 2 18,-1.4 18,-3.2 -19,-0.3 2,-0.3 -0.925 42.7-117.8-167.6-175.1 10.1 -0.4 9.2 86 143 A T E +HI 65 102A 16 -21,-2.2 -21,-2.2 -2,-0.3 2,-0.3 -0.931 31.5 157.5-135.6 160.7 11.5 -3.8 10.2 87 144 A D E - I 0 101A 0 14,-1.5 14,-2.2 -2,-0.3 2,-0.4 -0.967 48.4 -70.6-169.6 173.2 14.1 -6.0 8.7 88 145 A L E - 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