==== 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 30-NOV-07 2VIE . 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, . 373 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16151.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 68.1 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 . 114 30.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 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 . 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 . 46 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 4 3 1 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 0 177 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -0.9 3.7 -7.0 25.9 2 63 A M > + 0 0 38 160,-0.0 3,-1.3 163,-0.0 161,-0.6 0.503 360.0 120.6 -97.0 -7.6 6.8 -5.3 27.2 3 64 A V T 3 S+ 0 0 75 1,-0.3 159,-0.1 159,-0.1 169,-0.0 -0.321 83.5 5.6 -60.1 137.4 6.8 -7.3 30.5 4 65 A D T 3 S+ 0 0 76 1,-0.1 -1,-0.3 149,-0.1 158,-0.3 0.818 83.0 139.3 57.6 35.8 9.9 -9.4 31.0 5 66 A N < + 0 0 16 -3,-1.3 12,-0.5 84,-0.1 2,-0.4 0.317 50.0 85.5 -89.8 9.7 11.6 -7.9 27.9 6 67 A L E +AB 16 161A 0 155,-2.2 155,-1.2 10,-0.1 2,-0.3 -0.873 50.5 172.2-114.5 145.8 14.9 -7.7 29.8 7 68 A R E +AB 15 160A 103 8,-2.2 8,-2.9 -2,-0.4 2,-0.3 -0.812 12.1 133.4-136.3 175.7 17.6 -10.3 30.3 8 69 A G E -AB 14 159A 3 151,-1.0 151,-2.4 -2,-0.3 2,-0.4 -0.974 44.6-101.7 164.5-175.8 21.0 -10.4 31.8 9 70 A K > - 0 0 77 4,-1.0 3,-2.6 -2,-0.3 4,-0.3 -0.987 53.1 -87.2-141.6 128.0 23.6 -12.0 34.1 10 71 A S T 3 S+ 0 0 24 -2,-0.4 289,-0.1 1,-0.3 211,-0.0 0.036 112.3 6.6 -36.4 132.1 24.5 -10.7 37.5 11 72 A G T 3 S+ 0 0 25 1,-0.1 -1,-0.3 210,-0.1 210,-0.1 0.483 116.2 83.0 70.3 2.9 27.1 -8.1 37.5 12 73 A Q S < S- 0 0 51 -3,-2.6 -2,-0.2 1,-0.2 98,-0.1 0.325 97.2-103.3-119.1 5.5 27.1 -7.9 33.7 13 74 A G - 0 0 15 -4,-0.3 -4,-1.0 17,-0.1 2,-0.4 0.089 27.7 -90.4 91.7 155.8 24.2 -5.6 33.0 14 75 A Y E -A 8 0A 10 17,-0.4 17,-2.5 204,-0.3 2,-0.3 -0.851 43.5-165.5-103.8 141.2 20.6 -6.0 31.9 15 76 A Y E -AC 7 30A 26 -8,-2.9 -8,-2.2 -2,-0.4 2,-0.3 -0.921 14.0-156.1-132.9 157.1 19.8 -5.8 28.2 16 77 A V E -AC 6 29A 1 13,-2.5 13,-3.2 -2,-0.3 2,-0.3 -0.884 31.7-104.5-123.8 154.5 16.9 -5.4 25.9 17 78 A E E + C 0 28A 64 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.642 45.3 166.9 -83.8 135.7 16.5 -6.6 22.2 18 79 A M E - C 0 27A 0 9,-2.8 9,-3.0 -2,-0.3 2,-0.4 -0.930 25.8-139.9-141.2 165.4 16.8 -3.9 19.5 19 80 A T E -DC 86 26A 12 67,-2.3 67,-1.9 -2,-0.3 2,-0.4 -0.984 15.7-172.7-129.1 140.9 17.2 -3.7 15.8 20 81 A V E > +DC 85 25A 1 5,-2.0 5,-1.6 -2,-0.4 65,-0.2 -0.992 47.2 9.9-133.7 141.8 19.3 -1.2 13.9 21 82 A G T 5S- 0 0 3 63,-2.2 4,-0.1 -2,-0.4 36,-0.1 -0.147 90.2 -49.3 87.0 176.9 19.5 -0.6 10.1 22 83 A S T 5S+ 0 0 28 1,-0.2 36,-2.1 2,-0.1 37,-0.3 -0.956 129.3 31.9-140.3 116.5 17.6 -1.8 7.1 23 84 A P T 5S- 0 0 96 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.538 121.4-100.0 -63.8 156.1 17.0 -4.6 6.8 24 85 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.202 30.9-155.8 -54.0 131.1 16.9 -4.9 10.7 25 86 A Q E < -C 20 0A 29 -5,-1.6 -5,-2.0 -4,-0.1 2,-0.4 -0.958 18.7-136.9-109.4 116.7 20.0 -6.2 12.4 26 87 A T E +C 19 0A 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.614 31.6 165.2 -81.4 132.5 19.0 -7.6 15.8 27 88 A L E -C 18 0A 3 -9,-3.0 -9,-2.8 -2,-0.4 2,-0.6 -0.988 37.5-121.5-145.2 150.6 21.3 -6.9 18.7 28 89 A N E -C 17 0A 17 -2,-0.3 88,-2.9 -11,-0.2 89,-1.3 -0.841 33.2-162.7 -93.9 122.5 21.1 -7.1 22.5 29 90 A I E -Ce 16 117A 1 -13,-3.2 -13,-2.5 -2,-0.6 89,-0.3 -0.927 16.9-125.9-116.4 126.7 21.6 -3.7 24.1 30 91 A L E -Ce 15 118A 12 87,-3.1 89,-3.2 -2,-0.5 2,-0.6 -0.500 24.5-128.6 -69.5 130.3 22.5 -2.9 27.7 31 92 A V E + e 0 119A 4 -17,-2.5 2,-0.5 -2,-0.2 -17,-0.4 -0.704 32.8 179.0 -82.7 114.8 20.1 -0.5 29.4 32 93 A D E > + e 0 120A 7 87,-2.5 89,-2.8 -2,-0.6 3,-1.1 -0.864 25.9 174.9-129.0 103.1 22.1 2.3 31.0 33 94 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.4 1,-0.2 183,-0.2 0.501 80.4 72.8 -78.4 -1.5 20.5 5.2 32.9 34 95 A G T 3 S+ 0 0 13 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.338 101.8 29.9 -94.8 5.2 24.1 6.2 33.8 35 96 A S < - 0 0 12 -3,-1.1 87,-3.0 84,-0.2 92,-0.1 -0.926 62.2-139.5-151.5 175.4 25.1 7.5 30.3 36 97 A S + 0 0 3 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.234 63.4 100.3-129.9 15.8 23.6 9.1 27.2 37 98 A N - 0 0 6 98,-0.1 83,-1.1 89,-0.1 2,-0.7 -0.884 56.6-146.8-107.8 135.4 25.2 7.6 24.2 38 99 A F E +F 119 0A 9 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.887 35.7 166.2 -95.4 115.6 23.6 4.8 22.1 39 100 A A E -Fg 118 100A 0 79,-2.5 79,-3.0 -2,-0.7 2,-0.4 -0.991 18.7-171.6-137.4 144.4 26.5 2.7 20.9 40 101 A V E -Fg 117 101A 0 60,-2.5 62,-2.6 -2,-0.4 77,-0.2 -0.986 37.1 -99.6-136.0 144.3 26.9 -0.7 19.3 41 102 A G E + g 0 102A 1 75,-2.9 11,-3.2 -2,-0.4 62,-0.1 -0.427 39.5 177.3 -58.6 129.4 29.8 -2.9 18.4 42 103 A A + 0 0 10 60,-2.8 12,-0.2 9,-0.2 -1,-0.1 0.033 57.6 40.5-126.1 25.1 30.4 -2.3 14.7 43 104 A A S S- 0 0 28 59,-0.1 9,-0.1 7,-0.1 7,-0.1 -0.971 98.1 -67.4-164.8 157.5 33.5 -4.5 14.1 44 105 A P + 0 0 104 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.148 52.2 171.0 -52.8 142.2 34.9 -7.9 15.2 45 106 A H > - 0 0 50 3,-0.3 3,-2.2 1,-0.1 5,-0.0 -0.970 43.8-114.3-155.5 140.8 35.8 -8.4 18.8 46 107 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.792 116.6 38.8 -43.1 -39.4 36.8 -11.5 21.0 47 108 A F T 3 S+ 0 0 77 64,-0.1 2,-0.5 -3,-0.0 65,-0.4 0.387 94.2 101.0 -99.2 4.5 33.7 -11.2 23.1 48 109 A L < - 0 0 22 -3,-2.2 -3,-0.3 1,-0.1 3,-0.1 -0.806 44.1-173.7 -97.8 125.8 31.2 -10.3 20.4 49 110 A H S S- 0 0 140 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.675 79.5 -4.6 -83.6 -21.4 28.9 -12.9 18.9 50 111 A R - 0 0 94 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.967 67.7-165.4-162.7 165.6 27.6 -10.4 16.4 51 112 A Y - 0 0 72 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.2 -0.980 34.6 -78.6-156.6 167.1 27.9 -6.7 15.5 52 113 A Y - 0 0 3 -11,-3.2 2,-0.8 -2,-0.3 -31,-0.1 -0.578 34.8-162.6 -74.8 121.1 26.5 -3.8 13.5 53 114 A Q > - 0 0 62 -2,-0.4 3,-1.4 1,-0.2 4,-0.3 -0.843 5.8-173.8-108.6 93.5 27.4 -3.9 9.8 54 115 A R G > S+ 0 0 57 -2,-0.8 3,-1.4 1,-0.3 6,-0.3 0.787 79.7 65.0 -56.1 -33.1 26.8 -0.5 8.4 55 116 A Q G 3 S+ 0 0 138 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.777 100.0 53.0 -63.6 -27.1 27.5 -1.5 4.8 56 117 A L G < S+ 0 0 99 -3,-1.4 2,-0.7 1,-0.1 -1,-0.3 0.473 92.3 86.7 -87.9 -3.4 24.5 -3.8 4.9 57 118 A S X - 0 0 8 -3,-1.4 3,-1.0 -4,-0.3 -36,-0.1 -0.872 55.0-169.6-104.5 113.0 22.1 -1.0 6.0 58 119 A S T 3 S+ 0 0 106 -36,-2.1 -1,-0.1 -2,-0.7 -3,-0.0 0.618 88.2 54.0 -72.4 -12.5 20.7 1.1 3.2 59 120 A T T 3 S+ 0 0 36 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.432 80.6 116.4-102.1 0.4 19.3 3.6 5.6 60 121 A Y < - 0 0 56 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.391 43.8-167.0 -70.5 143.9 22.6 4.3 7.5 61 122 A R E -H 82 0A 152 21,-2.3 21,-2.4 -2,-0.1 2,-0.3 -0.979 15.3-137.5-135.2 120.2 24.1 7.9 7.3 62 123 A D E -H 81 0A 61 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.610 6.0-160.1 -78.3 133.1 27.6 8.6 8.3 63 124 A L E - 0 0 58 17,-2.4 18,-0.2 -2,-0.3 -1,-0.1 0.468 30.1-131.2 -91.0 -2.3 28.0 11.8 10.4 64 125 A R E + 0 0 216 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.887 69.3 114.2 54.1 45.2 31.8 12.0 9.6 65 126 A K E - 0 0 116 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.966 56.9-141.0-148.1 126.2 32.6 12.6 13.3 66 127 A G E -H 79 0A 40 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.407 17.7-161.5 -83.3 163.8 34.5 10.3 15.7 67 128 A V E -H 78 0A 11 11,-2.5 11,-2.8 -2,-0.1 2,-0.4 -0.998 10.9-164.0-150.9 143.1 33.6 9.8 19.3 68 129 A Y E -H 77 0A 106 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.990 6.3-174.8-128.0 132.5 35.2 8.5 22.5 69 130 A V E -H 76 0A 9 7,-2.6 7,-1.8 -2,-0.4 2,-0.5 -0.943 4.4-167.0-134.3 114.4 33.4 7.5 25.7 70 131 A P E -H 75 0A 48 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.856 10.2-172.6 -99.1 128.8 35.2 6.5 29.0 71 132 A Y - 0 0 55 3,-2.9 3,-0.2 -2,-0.5 -36,-0.0 -0.468 43.9 -98.8-106.6-177.4 33.2 4.8 31.7 72 133 A T S S+ 0 0 105 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.941 122.7 32.7 -65.0 -44.7 34.2 3.9 35.2 73 134 A Q S S- 0 0 138 -3,-0.0 -1,-0.3 35,-0.0 34,-0.0 -0.958 127.5 -18.7-115.2 115.5 34.7 0.4 33.8 74 135 A G - 0 0 15 -2,-0.5 -3,-2.9 -3,-0.2 2,-0.3 0.086 58.9-139.9 79.4 168.7 36.0 0.3 30.2 75 136 A K E -HI 70 106A 87 31,-1.6 31,-3.0 -5,-0.2 2,-0.3 -0.973 10.7-166.5-162.5 158.6 35.9 2.7 27.3 76 137 A W E -HI 69 105A 3 -7,-1.8 -7,-2.6 -2,-0.3 2,-0.3 -0.973 8.5-151.2-149.2 162.2 35.4 2.7 23.5 77 138 A E E +HI 68 104A 79 27,-2.8 26,-2.0 -2,-0.3 27,-1.6 -0.979 28.6 145.2-134.8 147.7 35.8 4.8 20.5 78 139 A G E -HI 67 102A 8 -11,-2.8 -11,-2.5 -2,-0.3 2,-0.4 -0.926 44.1 -79.6-162.7-171.6 33.8 4.9 17.3 79 140 A E E -HI 66 101A 46 22,-1.9 22,-3.1 -2,-0.3 -13,-0.2 -0.903 39.0-129.9-110.2 131.7 32.2 6.7 14.4 80 141 A L E + I 0 100A 6 -15,-2.9 -17,-2.4 -2,-0.4 -16,-0.5 -0.529 42.5 136.5 -81.0 145.6 29.0 8.6 14.7 81 142 A G E -HI 62 99A 0 18,-1.4 18,-3.0 -19,-0.3 2,-0.3 -0.925 40.7-116.0-166.7-177.7 26.1 8.1 12.2 82 143 A T E +HI 61 98A 18 -21,-2.4 -21,-2.3 -2,-0.3 2,-0.3 -0.960 33.2 152.3-135.1 155.7 22.4 7.7 12.2 83 144 A D E - I 0 97A 0 14,-1.6 14,-2.4 -2,-0.3 2,-0.3 -0.962 47.6 -72.3-166.6 175.0 20.0 4.9 11.2 84 145 A L E - I 0 96A 47 -2,-0.3 -63,-2.2 12,-0.2 2,-0.3 -0.641 47.0-171.9 -84.4 138.6 16.6 3.4 11.9 85 146 A V E +DI 20 95A 2 10,-2.6 10,-2.3 -2,-0.3 2,-0.3 -0.968 7.3 179.4-133.1 145.8 16.0 1.7 15.2 86 147 A S E -DI 19 94A 25 -67,-1.9 -67,-2.3 -2,-0.3 8,-0.1 -0.959 24.8-136.6-143.0 160.6 13.2 -0.4 16.7 87 148 A I > - 0 0 9 4,-0.6 3,-1.8 6,-0.6 -69,-0.2 -0.891 12.8-161.7-122.0 96.6 12.4 -2.2 19.9 88 149 A P T 3 S+ 0 0 33 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.869 92.7 34.1 -41.8 -54.0 10.9 -5.7 19.1 89 150 A H T 3 S+ 0 0 94 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.296 119.4 56.6-102.7 47.2 9.4 -6.1 22.6 90 151 A G S < S- 0 0 1 -3,-1.8 74,-0.1 -2,-0.2 -87,-0.0 -0.684 106.9 -18.1-149.1-158.9 8.6 -2.5 23.2 91 152 A P - 0 0 22 0, 0.0 2,-2.0 0, 0.0 -4,-0.6 -0.297 68.2-122.0 -54.3 134.6 6.7 0.3 21.6 92 153 A Q S S+ 0 0 129 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.536 71.7 111.6 -83.3 78.5 6.0 -0.7 18.0 93 154 A V - 0 0 48 -2,-2.0 -6,-0.6 -6,-0.1 2,-0.4 -0.924 56.6-139.0-142.3 165.5 7.7 2.2 16.3 94 155 A T E + I 0 86A 90 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.997 24.0 179.3-131.4 127.1 10.7 3.0 14.3 95 156 A V E - 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I 0 76A 29 -2,-0.3 2,-0.4 -29,-0.2 -29,-0.2 -0.994 21.2-152.6-153.8 158.6 37.3 -0.8 22.8 106 167 A D E S- I 0 75A 74 -31,-3.0 -31,-1.6 -2,-0.3 -2,-0.0 -0.939 79.3 -25.4-140.2 115.3 39.1 -1.6 26.0 107 168 A K S S+ 0 0 162 -2,-0.4 -31,-0.1 -33,-0.2 3,-0.0 0.797 106.4 109.1 54.8 32.6 37.6 -3.6 28.9 108 169 A F + 0 0 12 -33,-0.2 -32,-0.1 -34,-0.2 -1,-0.1 0.867 58.4 61.7 -99.2 -63.8 34.2 -2.6 27.7 109 170 A F S S- 0 0 11 1,-0.1 2,-0.5 7,-0.1 -61,-0.1 -0.388 78.4-138.3 -66.9 144.7 32.6 -5.8 26.3 110 171 A I > - 0 0 39 5,-0.2 3,-2.1 -98,-0.1 4,-0.4 -0.915 17.6-113.0-112.1 128.7 32.2 -8.6 28.7 111 172 A Q T 3 S+ 0 0 144 -2,-0.5 -64,-0.1 1,-0.3 -63,-0.1 -0.398 102.3 1.3 -60.2 118.6 32.9 -12.3 27.9 112 173 A G T 3 S+ 0 0 28 -65,-0.4 -1,-0.3 -2,-0.2 -100,-0.1 0.604 90.8 124.2 79.5 13.4 29.5 -14.1 28.0 113 174 A S < - 0 0 3 -3,-2.1 -2,-0.1 -66,-0.2 3,-0.1 0.787 65.5-138.9 -73.4 -29.8 27.4 -11.0 28.8 114 175 A N + 0 0 56 -4,-0.4 2,-0.3 1,-0.3 -86,-0.1 0.475 64.5 107.3 84.0 3.6 25.2 -11.7 25.8 115 176 A W - 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