==== 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 05-FEB-08 2VNN . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.CHARRIER,B.CLARKE,L.CUTLER,E.DEMONT,C.DINGWALL,R.DUNSDON, . 374 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16214.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 67.9 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 . 116 31.0 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 . 1 0.3 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 . 38 10.2 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 3 3 2 5 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 0 159 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -29.9 4.0 -6.7 25.4 2 63 A M > + 0 0 39 161,-0.0 3,-1.3 2,-0.0 162,-0.6 0.684 360.0 102.1 -96.3 -21.9 6.7 -4.6 27.2 3 64 A V T 3 S+ 0 0 68 1,-0.2 160,-0.1 160,-0.1 162,-0.0 -0.383 90.4 13.7 -59.2 138.9 6.8 -6.6 30.4 4 65 A D T 3 S+ 0 0 85 149,-0.1 -1,-0.2 1,-0.1 159,-0.2 0.743 82.4 135.1 64.7 27.8 9.9 -8.9 30.6 5 66 A N < + 0 0 17 -3,-1.3 12,-0.6 84,-0.1 2,-0.4 0.448 52.2 78.7 -84.4 0.7 11.6 -7.2 27.7 6 67 A L E +AB 16 162A 0 156,-2.6 156,-1.4 10,-0.1 2,-0.3 -0.879 52.3 172.1-109.1 142.0 15.0 -7.1 29.6 7 68 A R E +AB 15 161A 105 8,-2.0 8,-3.2 -2,-0.4 2,-0.3 -0.864 10.6 144.6-129.7 172.4 17.5 -9.9 30.0 8 69 A G E -AB 14 160A 5 152,-1.4 152,-2.4 -2,-0.3 2,-0.4 -0.980 43.5-101.2 178.0 177.9 21.0 -10.0 31.5 9 70 A K E > - B 0 159A 73 4,-0.7 3,-2.4 -2,-0.3 150,-0.2 -0.969 55.2 -89.5-116.6 141.9 23.7 -11.9 33.4 10 71 A S T 3 S+ 0 0 25 148,-2.9 290,-0.1 -2,-0.4 146,-0.0 -0.214 112.8 8.9 -48.4 132.4 24.3 -10.9 37.1 11 72 A G T 3 S+ 0 0 26 211,-0.1 -1,-0.3 1,-0.1 211,-0.2 0.433 113.7 85.5 76.8 1.6 26.9 -8.1 37.4 12 73 A Q S < S- 0 0 52 -3,-2.4 -2,-0.1 1,-0.3 98,-0.1 0.171 94.4-104.5-124.9 18.4 26.9 -7.6 33.6 13 74 A G - 0 0 10 -4,-0.1 -4,-0.7 -5,-0.1 2,-0.4 -0.064 32.4 -85.2 87.2 172.3 24.0 -5.2 33.0 14 75 A Y E -A 8 0A 13 17,-0.4 17,-3.0 205,-0.3 2,-0.3 -0.965 42.3-161.3-119.6 139.6 20.5 -5.5 31.6 15 76 A Y E -AC 7 30A 25 -8,-3.2 -8,-2.0 -2,-0.4 2,-0.3 -0.896 11.2-155.6-130.4 153.1 19.7 -5.4 27.9 16 77 A V E -AC 6 29A 1 13,-2.7 13,-2.8 -2,-0.3 2,-0.3 -0.894 31.6-107.0-119.0 146.2 16.8 -4.8 25.5 17 78 A E E + C 0 28A 63 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.610 45.5 169.5 -75.5 133.9 16.4 -6.0 22.0 18 79 A M E - C 0 27A 0 9,-2.9 9,-2.7 -2,-0.3 2,-0.4 -0.919 24.2-141.8-133.2 162.0 16.8 -3.3 19.4 19 80 A T E -DC 86 26A 15 67,-2.2 67,-2.1 -2,-0.3 2,-0.3 -0.979 14.8-170.3-122.4 147.1 17.1 -3.1 15.6 20 81 A V E > +DC 85 25A 2 5,-2.2 5,-3.3 -2,-0.4 65,-0.2 -0.960 45.2 11.1-128.0 150.4 19.3 -0.7 13.7 21 82 A G T 5S- 0 0 5 63,-2.2 36,-0.1 -2,-0.3 4,-0.1 0.029 88.2 -53.7 84.2 174.5 19.4 0.1 9.9 22 83 A S T 5S+ 0 0 29 2,-0.1 36,-2.1 1,-0.1 37,-0.4 -0.982 130.4 33.1-134.6 117.7 17.3 -0.8 6.9 23 84 A P T 5S- 0 0 96 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.654 121.7-102.8 -65.9 160.0 16.8 -3.7 6.5 24 85 A P T 5 - 0 0 88 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.342 29.5-157.3 -66.1 131.5 16.8 -4.1 10.3 25 86 A Q E < -C 20 0A 28 -5,-3.3 -5,-2.2 -2,-0.1 2,-0.4 -0.935 18.9-134.9-104.1 121.9 19.8 -5.6 12.1 26 87 A T E +C 19 0A 52 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.633 31.8 167.4 -83.4 130.4 18.9 -7.0 15.5 27 88 A L E -C 18 0A 3 -9,-2.7 -9,-2.9 -2,-0.4 2,-0.5 -0.982 35.0-125.4-136.6 149.1 21.2 -6.2 18.4 28 89 A N E -C 17 0A 24 -2,-0.3 88,-3.1 -11,-0.2 89,-0.8 -0.871 32.6-162.9 -94.1 129.7 21.0 -6.6 22.2 29 90 A I E -Ce 16 117A 1 -13,-2.8 -13,-2.7 -2,-0.5 89,-0.3 -0.961 17.3-125.9-128.0 123.5 21.6 -3.2 23.9 30 91 A L E -Ce 15 118A 10 87,-2.6 89,-3.3 -2,-0.5 2,-0.6 -0.449 25.2-128.6 -67.0 130.0 22.5 -2.6 27.5 31 92 A V E - e 0 119A 2 -17,-3.0 2,-0.5 -2,-0.2 -17,-0.4 -0.738 32.2-179.1 -86.1 116.8 20.1 -0.1 29.2 32 93 A D E > + e 0 120A 8 87,-2.5 89,-2.8 -2,-0.6 3,-1.0 -0.883 25.2 174.7-128.4 100.6 22.2 2.7 30.8 33 94 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.502 80.4 71.3 -77.0 -1.2 20.7 5.5 32.7 34 95 A G T 3 S+ 0 0 10 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.267 101.9 32.7 -99.8 6.5 24.2 6.6 33.6 35 96 A S < - 0 0 10 -3,-1.0 87,-2.8 84,-0.2 92,-0.1 -0.922 62.6-140.0-150.7-179.6 25.3 7.9 30.2 36 97 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.312 64.0 97.6-133.7 9.3 23.9 9.5 27.1 37 98 A N - 0 0 4 98,-0.1 83,-1.0 89,-0.1 2,-0.6 -0.861 56.7-147.1-104.1 134.3 25.4 7.9 24.0 38 99 A F E +F 119 0A 7 -2,-0.4 62,-2.4 81,-0.2 2,-0.3 -0.910 35.1 165.6 -92.0 120.5 23.8 5.2 21.9 39 100 A A E -Fg 118 100A 0 79,-2.2 79,-3.1 -2,-0.6 2,-0.3 -0.995 17.3-170.5-142.1 142.8 26.7 3.1 20.6 40 101 A V E -Fg 117 101A 0 60,-2.4 62,-2.9 -2,-0.3 77,-0.3 -0.980 37.5 -97.1-135.1 144.5 26.9 -0.4 19.1 41 102 A G E + g 0 102A 1 75,-3.4 11,-2.9 -2,-0.3 62,-0.1 -0.393 42.1 174.6 -53.3 134.7 29.8 -2.7 18.2 42 103 A A + 0 0 8 60,-2.3 12,-0.2 9,-0.3 -1,-0.1 0.120 58.9 43.7-136.1 16.5 30.4 -2.0 14.5 43 104 A A S S- 0 0 30 59,-0.2 -1,-0.2 7,-0.1 9,-0.1 -0.961 99.4 -75.8-154.4 156.7 33.5 -4.2 13.9 44 105 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.208 49.4 172.0 -56.6 143.7 34.5 -7.7 14.9 45 106 A H > - 0 0 54 3,-0.3 3,-1.9 -4,-0.1 59,-0.0 -0.969 43.6-114.6-150.5 144.6 35.6 -8.2 18.5 46 107 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.780 116.4 44.1 -54.5 -27.6 36.4 -11.5 20.4 47 108 A F T 3 S+ 0 0 71 64,-0.1 2,-0.5 65,-0.0 67,-0.3 0.437 92.6 96.7-100.3 2.2 33.4 -11.0 22.7 48 109 A L < - 0 0 19 -3,-1.9 -3,-0.3 1,-0.2 3,-0.1 -0.829 48.9-169.7 -96.8 122.8 30.8 -9.9 20.1 49 110 A H S S- 0 0 130 -2,-0.5 2,-0.3 1,-0.2 -1,-0.2 0.765 80.0 -5.3 -72.7 -27.6 28.5 -12.4 18.7 50 111 A R - 0 0 91 -7,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.962 66.8-160.0-159.7 167.1 27.4 -9.9 16.1 51 112 A Y - 0 0 77 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.972 34.5 -83.2-154.5 161.7 27.9 -6.3 15.2 52 113 A Y - 0 0 2 -11,-2.9 2,-0.8 -2,-0.3 -31,-0.1 -0.569 34.7-157.3 -71.1 125.9 26.3 -3.4 13.2 53 114 A Q > - 0 0 64 -2,-0.3 3,-1.6 1,-0.2 4,-0.2 -0.861 8.3-173.8-110.3 94.9 27.3 -3.5 9.5 54 115 A R G > S+ 0 0 55 -2,-0.8 3,-2.0 1,-0.3 6,-0.3 0.832 79.4 64.6 -59.0 -36.9 26.9 -0.0 8.2 55 116 A Q G 3 S+ 0 0 143 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.692 99.4 54.9 -62.0 -20.6 27.5 -1.0 4.6 56 117 A L G < S+ 0 0 99 -3,-1.6 2,-0.6 1,-0.1 -1,-0.3 0.437 91.5 86.0 -93.1 -0.8 24.3 -3.1 4.6 57 118 A S X - 0 0 9 -3,-2.0 3,-0.9 -4,-0.2 -36,-0.1 -0.892 53.7-169.4-109.6 116.4 22.1 -0.2 5.7 58 119 A S T 3 S+ 0 0 107 -36,-2.1 -1,-0.1 -2,-0.6 -4,-0.0 0.718 90.2 53.7 -71.7 -21.1 20.7 2.1 3.0 59 120 A T T 3 S+ 0 0 31 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.1 0.463 80.7 117.4 -95.7 -3.8 19.5 4.5 5.6 60 121 A Y < - 0 0 56 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.394 43.8-168.6 -62.1 137.7 22.9 4.9 7.3 61 122 A R E -H 82 0A 153 21,-2.4 21,-2.3 -2,-0.1 2,-0.3 -0.987 15.7-138.3-130.3 120.9 24.4 8.4 7.2 62 123 A D E -H 81 0A 63 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.610 5.8-160.4 -71.8 133.7 28.0 9.1 8.2 63 124 A L E - 0 0 60 17,-2.7 18,-0.2 -2,-0.3 -1,-0.1 0.408 31.2-130.4 -94.6 -1.6 28.4 12.2 10.3 64 125 A R E S+ 0 0 218 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.893 71.1 108.7 55.9 48.0 32.2 12.4 9.5 65 126 A K E - 0 0 112 15,-0.4 15,-3.0 2,-0.0 -2,-0.2 -0.957 59.1-139.7-156.1 129.1 33.1 12.8 13.1 66 127 A G E -H 79 0A 40 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.476 16.7-162.8 -86.8 164.6 34.8 10.4 15.6 67 128 A V E -H 78 0A 11 11,-2.3 11,-2.7 -2,-0.2 2,-0.4 -0.990 8.2-162.8-151.0 145.3 33.8 10.0 19.2 68 129 A Y E -H 77 0A 108 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.997 5.5-172.9-132.0 131.7 35.5 8.5 22.4 69 130 A V E -H 76 0A 9 7,-2.6 7,-1.9 -2,-0.4 2,-0.6 -0.958 3.6-169.1-130.8 113.1 33.7 7.6 25.6 70 131 A P E -H 75 0A 46 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.915 12.6-171.0 -97.7 113.5 35.6 6.5 28.8 71 132 A Y - 0 0 50 3,-2.4 3,-0.2 -2,-0.6 -36,-0.0 -0.335 44.2 -95.0 -86.7-179.9 33.3 5.1 31.4 72 133 A T S S+ 0 0 97 1,-0.3 2,-0.5 -2,-0.1 -1,-0.1 0.923 124.1 30.3 -57.2 -46.5 34.2 4.2 35.0 73 134 A Q S S- 0 0 144 1,-0.1 -1,-0.3 35,-0.0 -2,-0.1 -0.982 126.7 -11.2-114.1 118.6 34.7 0.7 33.6 74 135 A G - 0 0 15 -2,-0.5 -3,-2.4 -3,-0.2 2,-0.3 0.137 59.1-137.8 87.4 162.6 35.8 0.4 30.0 75 136 A K E -HI 70 106A 84 31,-1.8 31,-2.7 -5,-0.2 2,-0.3 -0.982 12.4-170.4-153.8 156.9 36.1 2.7 27.0 76 137 A W E -HI 69 105A 2 -7,-1.9 -7,-2.6 -2,-0.3 2,-0.3 -0.979 8.6-153.7-145.9 160.3 35.4 2.8 23.3 77 138 A E E +HI 68 104A 79 27,-2.8 26,-2.1 -2,-0.3 27,-1.7 -0.973 28.7 138.5-131.7 153.9 36.0 4.9 20.2 78 139 A G E -HI 67 102A 9 -11,-2.7 -11,-2.3 -2,-0.3 2,-0.5 -0.932 45.8 -76.6-170.5-171.1 34.0 5.1 17.1 79 140 A E E -HI 66 101A 45 22,-1.8 22,-2.8 -2,-0.3 -13,-0.2 -0.935 38.1-128.5-117.4 128.5 32.4 7.0 14.3 80 141 A L E + I 0 100A 5 -15,-3.0 -17,-2.7 -2,-0.5 -16,-0.5 -0.501 43.3 137.8 -75.1 141.2 29.2 9.0 14.5 81 142 A G E -HI 62 99A 0 18,-1.6 18,-2.9 -19,-0.3 2,-0.3 -0.902 40.5-118.0-159.2-176.7 26.4 8.5 12.1 82 143 A T E +HI 61 98A 19 -21,-2.3 -21,-2.4 -2,-0.3 2,-0.3 -0.942 32.6 154.5-133.0 158.7 22.6 8.3 12.1 83 144 A D E - I 0 97A 0 14,-1.7 14,-2.6 -2,-0.3 2,-0.2 -0.965 47.1 -73.9-168.8 169.9 20.2 5.5 11.1 84 145 A L E - I 0 96A 47 -2,-0.3 -63,-2.2 12,-0.2 2,-0.4 -0.586 47.5-169.6 -79.7 142.2 16.7 4.1 11.7 85 146 A V E +DI 20 95A 1 10,-2.5 10,-2.3 -2,-0.2 2,-0.3 -0.997 8.6 179.3-138.9 136.9 16.2 2.4 15.1 86 147 A S E -DI 19 94A 24 -67,-2.1 -67,-2.2 -2,-0.4 8,-0.1 -0.856 23.5-143.1-129.9 167.9 13.4 0.2 16.5 87 148 A I > - 0 0 7 6,-0.5 3,-2.1 4,-0.5 -69,-0.2 -0.886 12.2-160.2-131.0 96.2 12.6 -1.6 19.7 88 149 A P T 3 S+ 0 0 40 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.838 92.7 37.1 -47.7 -40.7 10.8 -4.9 18.8 89 150 A H T 3 S+ 0 0 96 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.178 115.8 59.1-107.9 40.6 9.3 -5.3 22.4 90 151 A G S < S- 0 0 0 -3,-2.1 75,-0.1 1,-0.3 -3,-0.0 -0.506 107.2 -22.8-133.8-152.6 8.7 -1.6 23.1 91 152 A P - 0 0 19 0, 0.0 2,-2.0 0, 0.0 -4,-0.5 -0.357 68.6-114.7 -59.3 139.4 6.6 1.1 21.4 92 153 A Q S S+ 0 0 135 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.562 74.4 118.1 -80.2 80.1 5.9 0.3 17.8 93 154 A V - 0 0 41 -2,-2.0 -6,-0.5 -6,-0.2 2,-0.4 -0.942 55.3-142.6-142.4 158.1 7.9 3.2 16.3 94 155 A T E - 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