==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-DEC-07 2VJ9 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.CLARKE,E.DEMONT,C.DINGWALL,R.DUNSDON,A.FALLER,J.HAWKINS, . 374 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16691.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 252 67.4 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 . 111 29.7 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 . 1 0.3 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 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 6.7 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 3 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 2 3 3 4 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 62 A E 0 0 169 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -10.0 3.9 -5.8 26.5 2 63 A M > + 0 0 26 157,-0.0 3,-1.1 2,-0.0 158,-0.6 0.606 360.0 105.4 -92.9 -16.1 6.8 -3.8 28.0 3 64 A V T 3 S+ 0 0 53 1,-0.2 156,-0.1 156,-0.1 158,-0.0 -0.438 87.3 12.7 -65.6 135.6 6.9 -6.0 31.1 4 65 A D T 3 S+ 0 0 126 -2,-0.1 -1,-0.2 149,-0.1 155,-0.2 0.808 82.8 133.8 69.0 31.8 9.9 -8.4 31.2 5 66 A N < + 0 0 16 -3,-1.1 12,-0.6 84,-0.1 2,-0.4 0.312 51.9 79.6 -95.0 8.3 11.7 -6.7 28.4 6 67 A L E +AB 16 158A 4 152,-2.1 152,-1.0 10,-0.1 2,-0.3 -0.902 51.8 177.3-114.0 146.0 15.0 -6.7 30.2 7 68 A R E +A 15 0A 156 8,-1.8 8,-2.7 -2,-0.4 2,-0.2 -0.877 36.1 65.8-131.8 169.8 17.6 -9.5 30.6 8 69 A G E -A 14 0A 23 -2,-0.3 2,-0.3 6,-0.2 6,-0.2 -0.651 63.9 -95.6 116.6-173.6 21.0 -9.5 32.3 9 70 A K E >> -A 13 0A 132 4,-1.1 4,-2.2 -2,-0.2 3,-0.5 -0.922 32.6-100.6-143.9 167.9 22.5 -9.1 35.8 10 71 A S T 34 S+ 0 0 11 -2,-0.3 311,-0.2 1,-0.2 312,-0.1 0.867 117.0 53.9 -58.5 -39.6 24.1 -6.4 37.9 11 72 A G T 34 S+ 0 0 19 1,-0.2 -1,-0.2 2,-0.1 207,-0.2 0.794 124.4 22.2 -70.8 -29.7 27.6 -7.6 37.2 12 73 A Q T <4 S- 0 0 86 -3,-0.5 -1,-0.2 1,-0.2 -2,-0.2 0.432 115.5-104.4-119.1 -2.9 27.4 -7.5 33.5 13 74 A G E < -A 9 0A 7 -4,-2.2 -4,-1.1 17,-0.1 2,-0.4 0.034 25.9 -89.5 100.7 154.4 24.5 -5.1 32.9 14 75 A Y E -A 8 0A 5 201,-0.4 17,-3.0 17,-0.3 2,-0.3 -0.861 43.4-166.6-102.6 138.0 20.8 -5.2 32.0 15 76 A Y E -AC 7 30A 11 -8,-2.7 -8,-1.8 -2,-0.4 2,-0.3 -0.896 12.6-155.2-130.3 156.8 19.9 -5.0 28.3 16 77 A V E -AC 6 29A 1 13,-2.6 13,-3.0 -2,-0.3 2,-0.3 -0.901 31.1-103.7-125.8 151.9 16.8 -4.4 26.1 17 78 A E E + C 0 28A 62 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.609 46.5 165.6 -79.1 133.4 16.1 -5.4 22.6 18 79 A M E - C 0 27A 1 9,-2.8 9,-3.1 -2,-0.3 2,-0.4 -0.936 25.5-140.7-136.4 162.5 16.4 -2.7 19.9 19 80 A T E -DC 86 26A 13 67,-2.4 67,-2.0 -2,-0.3 2,-0.4 -0.970 14.3-170.1-121.7 146.2 16.6 -2.5 16.1 20 81 A V E > +DC 85 25A 1 5,-2.1 5,-2.2 -2,-0.4 65,-0.2 -0.988 45.6 9.7-129.4 144.6 18.7 -0.1 14.1 21 82 A G T 5S- 0 0 5 63,-2.2 4,-0.1 -2,-0.4 36,-0.1 -0.052 88.6 -48.3 90.0 172.0 18.7 0.6 10.4 22 83 A S T 5S+ 0 0 29 2,-0.1 36,-2.1 1,-0.1 37,-0.3 -0.978 130.4 31.8-129.7 118.2 16.6 -0.3 7.4 23 84 A P T 5S- 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.593 121.3-100.5 -68.7 161.8 15.8 -3.1 7.2 24 85 A P T 5 - 0 0 92 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.257 31.1-157.5 -60.0 130.1 15.9 -3.5 11.0 25 86 A Q E < -C 20 0A 27 -5,-2.2 -5,-2.1 -4,-0.1 2,-0.3 -0.950 17.0-138.6-105.6 116.3 18.9 -5.0 12.6 26 87 A T E +C 19 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.3 -0.580 30.4 167.2 -78.4 131.7 18.1 -6.4 16.0 27 88 A L E -C 18 0A 3 -9,-3.1 -9,-2.8 -2,-0.3 2,-0.5 -0.987 36.8-120.4-140.8 149.5 20.7 -5.9 18.8 28 89 A N E -C 17 0A 13 -2,-0.3 88,-3.0 -11,-0.2 89,-1.1 -0.823 34.0-162.7 -91.0 128.1 20.7 -6.2 22.5 29 90 A I E -Ce 16 117A 0 -13,-3.0 -13,-2.6 -2,-0.5 89,-0.3 -0.943 16.7-126.9-124.2 122.1 21.5 -2.9 24.1 30 91 A L E -Ce 15 118A 11 87,-2.8 89,-3.4 -2,-0.5 2,-0.7 -0.410 24.0-130.4 -66.1 133.5 22.6 -2.2 27.7 31 92 A V E + e 0 119A 2 -17,-3.0 2,-0.5 87,-0.2 -17,-0.3 -0.781 31.7 179.6 -91.1 114.4 20.4 0.3 29.5 32 93 A D E > + e 0 120A 7 87,-2.4 89,-2.7 -2,-0.7 3,-1.0 -0.877 24.8 176.3-126.3 101.0 22.7 2.9 31.1 33 94 A T T 3 S+ 0 0 0 -2,-0.5 152,-0.5 1,-0.2 180,-0.2 0.440 80.5 71.5 -79.4 3.9 21.4 5.8 33.2 34 95 A G T 3 S+ 0 0 13 150,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.218 102.0 32.8-104.8 12.7 25.0 6.8 33.9 35 96 A S < - 0 0 11 -3,-1.0 87,-2.9 84,-0.2 92,-0.1 -0.928 63.1-140.8-153.3 179.3 25.9 8.0 30.4 36 97 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.276 63.2 99.7-134.0 10.0 24.2 9.8 27.4 37 98 A N - 0 0 6 98,-0.1 83,-1.3 89,-0.1 2,-0.6 -0.865 56.4-146.6-104.9 135.9 25.6 8.2 24.2 38 99 A F E +F 119 0A 7 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.896 35.5 163.3 -93.5 118.9 23.8 5.5 22.2 39 100 A A E -Fg 118 100A 0 79,-2.4 79,-3.1 -2,-0.6 2,-0.4 -0.997 19.1-169.2-142.6 144.0 26.5 3.3 20.7 40 101 A V E -Fg 117 101A 0 60,-2.5 62,-2.8 -2,-0.3 77,-0.3 -0.983 36.8 -97.7-133.4 143.8 26.6 -0.1 19.1 41 102 A G E + g 0 102A 1 75,-3.3 11,-3.0 -2,-0.4 62,-0.1 -0.386 42.0 174.2 -53.8 132.5 29.4 -2.5 18.2 42 103 A A + 0 0 9 60,-2.3 12,-0.2 9,-0.2 -1,-0.1 0.128 56.5 46.5-136.0 16.8 29.9 -1.9 14.4 43 104 A A S S- 0 0 28 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.972 99.1 -73.5-153.9 154.7 32.9 -4.1 13.7 44 105 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.125 51.5 173.0 -51.3 142.0 33.9 -7.7 14.5 45 106 A H > - 0 0 53 3,-0.3 3,-2.0 -4,-0.1 5,-0.0 -0.979 41.5-120.3-150.8 144.0 34.9 -8.4 18.1 46 107 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.794 114.6 46.0 -56.7 -29.1 35.7 -11.6 19.9 47 108 A F T 3 S+ 0 0 73 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.379 95.8 91.8 -96.4 3.8 32.9 -11.0 22.4 48 109 A L < - 0 0 21 -3,-2.0 -3,-0.3 1,-0.1 3,-0.1 -0.881 48.2-172.5-106.2 128.1 30.3 -10.0 19.9 49 110 A H S S- 0 0 147 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.616 81.7 -0.4 -84.7 -17.0 27.8 -12.5 18.3 50 111 A R - 0 0 86 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.972 67.1-163.9-162.6 163.8 26.6 -9.8 16.0 51 112 A Y - 0 0 72 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.990 36.6 -81.6-155.8 161.3 27.2 -6.1 15.2 52 113 A Y - 0 0 0 -11,-3.0 2,-0.7 -2,-0.3 -31,-0.1 -0.490 37.7-160.4 -67.5 121.7 25.7 -3.1 13.4 53 114 A Q > - 0 0 62 -2,-0.3 3,-1.7 1,-0.2 4,-0.2 -0.873 7.1-172.2-109.3 99.0 26.4 -3.3 9.7 54 115 A R G > S+ 0 0 63 -2,-0.7 3,-1.8 1,-0.3 6,-0.3 0.814 81.0 65.1 -63.3 -30.7 26.0 0.2 8.3 55 116 A Q G 3 S+ 0 0 140 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.653 98.2 56.0 -69.2 -14.3 26.4 -1.0 4.7 56 117 A L G < S+ 0 0 91 -3,-1.7 2,-0.6 -33,-0.0 -1,-0.3 0.459 93.8 83.3 -92.6 -3.2 23.2 -3.0 5.1 57 118 A S X - 0 0 13 -3,-1.8 3,-0.6 -4,-0.2 -36,-0.1 -0.902 53.9-170.1-109.2 122.3 21.2 0.1 6.1 58 119 A S T 3 S+ 0 0 107 -36,-2.1 -1,-0.1 -2,-0.6 -3,-0.0 0.646 89.3 55.0 -79.5 -14.4 19.8 2.4 3.4 59 120 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 25,-0.1 2,-0.2 0.418 78.2 118.2-102.1 0.3 18.8 5.0 6.1 60 121 A Y < - 0 0 46 -3,-0.6 2,-0.4 -6,-0.3 23,-0.2 -0.469 43.6-167.1 -67.1 134.2 22.2 5.3 7.7 61 122 A R E -H 82 0A 149 21,-2.5 21,-2.4 -2,-0.2 2,-0.4 -0.991 14.5-139.4-124.2 124.8 23.8 8.8 7.5 62 123 A D E -H 81 0A 66 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.676 5.9-161.1 -82.7 128.6 27.5 9.3 8.3 63 124 A L E - 0 0 60 17,-2.4 18,-0.2 -2,-0.4 -1,-0.1 0.449 31.6-130.9 -90.2 -0.6 28.1 12.5 10.3 64 125 A R E S+ 0 0 215 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.906 70.4 105.9 52.9 50.6 31.8 12.5 9.3 65 126 A K E - 0 0 126 15,-0.4 15,-2.9 2,-0.0 -2,-0.2 -0.951 60.2-136.7-156.4 134.8 33.0 12.9 12.9 66 127 A G E -H 79 0A 33 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.440 15.7-158.2 -87.7 166.6 34.6 10.5 15.3 67 128 A V E -H 78 0A 8 11,-2.3 11,-2.4 -2,-0.1 2,-0.4 -0.993 7.2-158.9-146.8 143.0 33.8 10.2 19.0 68 129 A Y E -H 77 0A 116 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.985 10.6-174.1-120.6 127.7 35.7 8.8 22.0 69 130 A V E -H 76 0A 6 7,-2.6 7,-2.1 -2,-0.4 2,-0.4 -0.950 2.2-170.9-128.8 114.5 33.9 7.7 25.2 70 131 A P E -H 75 0A 42 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.819 6.5-175.1 -95.7 139.3 35.6 6.6 28.4 71 132 A Y - 0 0 54 3,-2.7 3,-0.2 -2,-0.4 -36,-0.0 -0.608 46.2 -96.6-116.2-177.5 33.7 5.0 31.3 72 133 A T S S+ 0 0 105 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.938 123.5 31.6 -62.7 -44.5 34.9 4.0 34.8 73 134 A Q S S- 0 0 131 -3,-0.0 -1,-0.3 35,-0.0 34,-0.0 -0.967 126.2 -12.9-115.0 118.0 35.2 0.5 33.3 74 135 A G - 0 0 15 -2,-0.5 -3,-2.7 -3,-0.2 2,-0.3 0.102 57.7-141.1 85.8 164.5 36.1 0.3 29.6 75 136 A K E -HI 70 106A 86 31,-1.5 31,-2.7 -5,-0.2 2,-0.3 -0.976 12.4-171.8-159.9 156.2 36.3 2.8 26.7 76 137 A W E -HI 69 105A 3 -7,-2.1 -7,-2.6 -2,-0.3 2,-0.3 -0.964 12.1-149.0-147.2 165.0 35.6 2.9 23.0 77 138 A E E +HI 68 104A 102 27,-2.8 26,-2.0 -2,-0.3 27,-1.7 -0.979 28.8 149.3-132.1 148.5 35.9 4.9 19.9 78 139 A G E -HI 67 102A 4 -11,-2.4 -11,-2.3 -2,-0.3 2,-0.4 -0.961 43.6 -85.1-163.8-178.8 33.6 5.1 16.9 79 140 A E E -HI 66 101A 48 22,-1.9 22,-2.8 -2,-0.3 2,-0.2 -0.850 39.7-128.8-103.8 133.2 32.1 7.0 14.0 80 141 A L E + I 0 100A 7 -15,-2.9 -17,-2.4 -2,-0.4 -16,-0.5 -0.577 43.7 136.1 -81.4 141.9 29.1 9.2 14.6 81 142 A G E -HI 62 99A 0 18,-1.7 18,-2.9 -19,-0.3 2,-0.3 -0.920 41.8-114.0-160.7-175.7 26.0 8.9 12.3 82 143 A T E +HI 61 98A 20 -21,-2.4 -21,-2.5 -2,-0.3 2,-0.3 -0.957 33.5 153.9-130.7 154.8 22.2 8.7 12.4 83 144 A D E - I 0 97A 0 14,-1.8 14,-2.5 -2,-0.3 2,-0.3 -0.969 47.3 -75.0-163.9 172.8 19.7 6.0 11.6 84 145 A L E - I 0 96A 46 -2,-0.3 -63,-2.2 12,-0.2 2,-0.4 -0.624 47.1-170.2 -82.4 136.6 16.2 4.7 12.3 85 146 A V E +DI 20 95A 1 10,-3.0 10,-2.3 -2,-0.3 2,-0.3 -0.979 8.1 179.1-132.7 138.0 15.8 3.0 15.7 86 147 A S E -DI 19 94A 27 -67,-2.0 -67,-2.4 -2,-0.4 8,-0.1 -0.921 23.6-142.7-133.0 160.5 13.0 1.0 17.2 87 148 A I > - 0 0 7 4,-0.6 3,-2.3 6,-0.6 -69,-0.2 -0.887 12.6-162.7-123.9 100.1 12.3 -0.9 20.5 88 149 A P T 3 S+ 0 0 37 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.796 91.3 34.8 -55.3 -36.0 10.3 -4.0 19.7 89 150 A H T 3 S+ 0 0 94 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.046 117.9 58.7-110.9 29.6 9.1 -4.5 23.3 90 151 A G S < S- 0 0 1 -3,-2.3 2,-0.1 1,-0.3 71,-0.1 -0.349 111.9 -22.6-123.3-148.1 8.7 -0.9 24.1 91 152 A P - 0 0 24 0, 0.0 2,-2.0 0, 0.0 -4,-0.6 -0.434 67.8-120.3 -60.6 137.1 6.6 1.9 22.5 92 153 A Q S S+ 0 0 127 -2,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.563 72.8 112.4 -82.0 79.5 5.8 0.8 18.9 93 154 A V - 0 0 48 -2,-2.0 -6,-0.6 -6,-0.2 2,-0.4 -0.911 57.2-136.6-141.5 166.1 7.5 3.8 17.2 94 155 A T E + I 0 86A 85 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.997 23.4 179.1-129.5 128.9 10.4 4.5 15.0 95 156 A V E - 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