==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-SEP-09 3IVI . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.PAN . 1131 9 6 0 6 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47788.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 758 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 328 29.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.7 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 . 3 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 . 131 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 122 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 9 0 0 0 3 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 6 6 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 . 7 11 11 6 8 12 3 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 2 0 6 0 0 0 0 0 0 0 0 3 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 59 A S 0 0 105 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -63.8 2.8 -12.1 21.0 2 60 A F >> + 0 0 58 91,-0.1 3,-1.6 178,-0.1 4,-0.8 -0.302 360.0 83.7 101.3 -39.1 3.3 -9.1 23.3 3 61 A V G >4 S+ 0 0 112 1,-0.3 3,-0.8 2,-0.2 177,-0.0 0.877 86.5 59.4 -58.9 -35.3 0.1 -7.3 22.3 4 62 A E G 34 S+ 0 0 127 1,-0.2 -1,-0.3 89,-0.0 171,-0.0 0.633 106.5 48.3 -64.7 -17.8 -1.7 -9.6 24.8 5 63 A M G X4 S+ 0 0 8 -3,-1.6 3,-1.3 168,-0.0 169,-0.7 0.576 82.1 111.8-101.4 -11.8 0.5 -8.1 27.6 6 64 A V T << S+ 0 0 49 -4,-0.8 167,-0.1 -3,-0.8 -4,-0.0 -0.392 87.9 11.0 -63.1 137.0 0.1 -4.4 26.8 7 65 A D T 3 S+ 0 0 71 149,-0.1 -1,-0.3 1,-0.1 166,-0.2 0.740 84.2 134.6 69.0 25.2 -1.9 -2.6 29.5 8 66 A N < + 0 0 17 -3,-1.3 12,-0.5 84,-0.1 2,-0.4 0.435 50.8 81.5 -85.0 1.2 -1.7 -5.5 31.9 9 67 A L E +AB 19 172A 0 163,-2.2 163,-1.4 10,-0.1 2,-0.3 -0.853 51.3 172.5-110.9 144.0 -0.7 -3.3 34.9 10 68 A R E +AB 18 171A 53 8,-2.1 8,-3.1 -2,-0.4 2,-0.3 -0.884 9.4 148.2-136.8 167.3 -2.9 -1.2 37.1 11 69 A G E -A 17 0A 0 159,-1.3 2,-0.4 158,-0.4 157,-0.3 -0.973 41.7-107.0 177.1 170.9 -2.3 0.8 40.3 12 70 A K > - 0 0 70 4,-0.7 3,-2.2 -2,-0.3 157,-0.1 -0.945 57.1 -86.5-114.6 142.8 -3.1 3.7 42.5 13 71 A S T 3 S+ 0 0 41 -2,-0.4 219,-0.0 1,-0.3 146,-0.0 -0.188 112.8 7.2 -51.6 133.0 -0.6 6.6 42.7 14 72 A G T 3 S+ 0 0 31 1,-0.1 -1,-0.3 218,-0.1 218,-0.2 0.487 113.3 86.6 72.5 6.1 2.1 6.0 45.3 15 73 A Q S < S- 0 0 47 -3,-2.2 -2,-0.1 1,-0.3 98,-0.1 0.097 94.7-105.9-124.6 21.4 0.8 2.4 46.0 16 74 A G - 0 0 13 -4,-0.1 -4,-0.7 -5,-0.1 2,-0.4 0.051 31.2 -83.7 80.5 169.1 2.7 0.4 43.3 17 75 A Y E -A 11 0A 12 17,-0.4 17,-2.8 212,-0.3 2,-0.3 -0.946 44.6-163.8-113.9 138.1 1.7 -1.2 40.1 18 76 A Y E -AC 10 33A 13 -8,-3.1 -8,-2.1 -2,-0.4 2,-0.3 -0.855 11.0-155.3-126.9 159.7 0.2 -4.7 40.0 19 77 A V E -AC 9 32A 1 13,-2.6 13,-2.9 -2,-0.3 2,-0.3 -0.936 30.2-105.8-130.6 147.4 -0.5 -7.5 37.6 20 78 A E E + C 0 31A 68 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.575 44.4 169.9 -76.5 134.7 -3.1 -10.3 37.7 21 79 A M E - C 0 30A 0 9,-2.6 9,-2.4 -2,-0.3 2,-0.4 -0.919 23.6-140.2-137.0 161.7 -1.8 -13.7 38.6 22 80 A T E -DC 89 29A 20 67,-2.2 67,-1.9 -2,-0.3 2,-0.4 -0.973 15.0-168.2-124.2 146.6 -3.3 -17.1 39.5 23 81 A V E > -DC 88 28A 0 5,-1.8 5,-2.2 -2,-0.4 65,-0.2 -0.994 45.0 -1.9-134.8 140.5 -2.1 -19.6 42.1 24 82 A G T 5S- 0 0 7 63,-1.9 36,-0.1 -2,-0.4 62,-0.1 -0.149 90.0 -41.1 81.5-176.0 -3.0 -23.2 42.8 25 83 A S T 5S+ 0 0 30 1,-0.2 36,-2.0 2,-0.1 37,-0.2 -0.966 131.2 30.9-138.6 116.4 -5.5 -25.7 41.3 26 84 A P T 5S- 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.599 119.4-102.8 -66.5 160.9 -8.1 -24.7 40.6 27 85 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.307 31.8-157.1 -62.5 127.4 -6.6 -21.2 39.9 28 86 A Q E < -C 23 0A 30 -5,-2.2 -5,-1.8 -2,-0.1 2,-0.2 -0.930 18.2-132.4-105.5 120.1 -7.2 -18.6 42.6 29 87 A T E +C 22 0A 50 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.532 32.2 165.5 -80.2 138.3 -6.9 -15.0 41.2 30 88 A L E -C 21 0A 2 -9,-2.4 -9,-2.6 -2,-0.2 2,-0.5 -0.992 35.2-125.8-148.4 145.4 -4.8 -12.4 42.9 31 89 A N E -C 20 0A 13 -2,-0.3 88,-2.8 -11,-0.2 89,-0.9 -0.836 32.6-161.5 -94.1 131.4 -3.4 -9.0 42.0 32 90 A I E -Ce 19 120A 0 -13,-2.9 -13,-2.6 -2,-0.5 89,-0.3 -0.968 16.5-124.8-126.2 127.0 0.3 -8.8 42.6 33 91 A L E -Ce 18 121A 13 87,-3.0 89,-3.5 -2,-0.4 2,-0.6 -0.466 23.9-131.8 -70.4 132.0 2.6 -5.8 43.0 34 92 A V E + e 0 122A 3 -17,-2.8 2,-0.5 -2,-0.2 -17,-0.4 -0.795 31.9 177.6 -91.1 114.2 5.5 -5.8 40.5 35 93 A D E > + e 0 123A 7 87,-2.3 89,-2.9 -2,-0.6 3,-0.9 -0.922 26.5 178.1-129.1 107.2 8.7 -5.1 42.4 36 94 A T T 3 S+ 0 0 0 -2,-0.5 163,-0.5 1,-0.2 191,-0.2 0.431 81.7 72.4 -82.8 1.0 12.2 -4.9 40.9 37 95 A G T 3 S+ 0 0 15 161,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.225 102.6 32.4 -99.3 9.2 13.6 -4.0 44.3 38 96 A S < - 0 0 11 -3,-0.9 87,-2.9 84,-0.1 92,-0.1 -0.924 61.0-144.4-151.4 177.0 13.1 -7.5 45.9 39 97 A S + 0 0 3 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.188 62.4 100.8-137.4 18.0 13.2 -11.2 44.9 40 98 A N - 0 0 5 98,-0.1 83,-1.3 89,-0.1 2,-0.6 -0.901 56.8-147.1-109.4 135.7 10.5 -12.9 47.0 41 99 A F E +F 122 0A 7 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.910 34.1 165.2 -96.9 119.7 7.1 -13.9 45.6 42 100 A A E -Fg 121 103A 0 79,-2.3 79,-2.7 -2,-0.6 2,-0.3 -0.997 17.1-171.5-142.6 143.8 4.6 -13.6 48.5 43 101 A V E -Fg 120 104A 0 60,-2.2 62,-2.7 -2,-0.3 77,-0.2 -0.976 37.8 -95.2-137.1 147.8 0.8 -13.5 48.8 44 102 A G E + g 0 105A 1 75,-2.7 11,-2.8 -2,-0.3 62,-0.1 -0.414 42.5 171.6 -56.8 129.5 -1.7 -12.9 51.5 45 103 A A + 0 0 10 60,-2.3 12,-0.2 9,-0.2 -1,-0.1 0.019 58.6 43.7-133.3 26.1 -2.6 -16.3 52.8 46 104 A A S S- 0 0 25 59,-0.1 -1,-0.1 7,-0.1 9,-0.1 -0.960 98.1 -72.4-165.2 152.8 -4.7 -15.3 55.8 47 105 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.178 49.5 172.0 -54.8 140.2 -7.4 -12.8 56.7 48 106 A H > - 0 0 52 3,-0.3 3,-1.7 -4,-0.1 59,-0.0 -0.978 42.1-120.1-149.5 139.6 -6.4 -9.2 57.0 49 107 A P T 3 S+ 0 0 121 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.742 115.8 41.7 -51.4 -27.6 -8.5 -6.0 57.4 50 108 A F T 3 S+ 0 0 80 64,-0.1 2,-0.6 65,-0.0 67,-0.3 0.414 93.1 99.8-102.1 -0.4 -7.1 -4.5 54.1 51 109 A L < - 0 0 21 -3,-1.7 -3,-0.3 1,-0.2 3,-0.1 -0.790 48.9-169.8 -93.7 120.3 -7.2 -7.8 52.0 52 110 A H S S- 0 0 116 -2,-0.6 2,-0.3 1,-0.2 -1,-0.2 0.783 77.8 -10.4 -72.6 -30.6 -10.2 -8.2 49.7 53 111 A R - 0 0 94 -7,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.958 68.1-157.9-159.2 169.2 -9.2 -11.9 49.1 54 112 A Y - 0 0 76 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.2 -0.986 31.4 -82.9-156.3 165.0 -6.3 -14.3 49.8 55 113 A Y - 0 0 3 -11,-2.8 2,-0.8 -2,-0.3 -31,-0.1 -0.581 33.9-161.5 -73.6 117.6 -4.5 -17.5 48.9 56 114 A Q > - 0 0 68 -2,-0.4 3,-1.3 1,-0.1 4,-0.1 -0.871 6.4-173.9-105.5 97.8 -6.2 -20.6 50.4 57 115 A R G > S+ 0 0 41 -2,-0.8 3,-1.4 1,-0.3 6,-0.3 0.765 80.2 65.1 -62.4 -31.5 -3.6 -23.4 50.3 58 116 A Q G 3 S+ 0 0 150 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.751 99.7 53.6 -64.9 -25.1 -6.1 -26.0 51.6 59 117 A L G < S+ 0 0 96 -3,-1.3 2,-0.5 -33,-0.0 -1,-0.3 0.309 92.1 87.5 -92.3 7.5 -8.1 -25.6 48.3 60 118 A S X - 0 0 11 -3,-1.4 3,-0.8 1,-0.1 -36,-0.1 -0.939 55.0-167.4-111.5 120.7 -5.1 -26.2 46.0 61 119 A S T 3 S+ 0 0 106 -36,-2.0 -1,-0.1 -2,-0.5 -4,-0.0 0.707 91.2 54.4 -75.4 -19.9 -4.4 -29.8 45.1 62 120 A T T 3 S+ 0 0 27 -37,-0.2 -1,-0.2 25,-0.1 2,-0.2 0.387 80.4 119.7 -94.4 2.1 -1.0 -28.7 43.7 63 121 A Y < - 0 0 56 -3,-0.8 2,-0.4 -6,-0.3 23,-0.2 -0.486 41.0-171.8 -71.0 135.3 0.2 -27.0 46.9 64 122 A R E -H 85 0A 150 21,-2.1 21,-2.3 -2,-0.2 2,-0.3 -0.988 17.3-137.1-131.1 122.8 3.4 -28.4 48.5 65 123 A D E -H 84 0A 70 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.596 7.8-163.4 -79.2 134.1 4.6 -27.3 52.0 66 124 A L E - 0 0 60 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.422 32.7-131.2 -95.3 -3.7 8.3 -26.6 52.3 67 125 A R E + 0 0 211 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.865 66.4 118.8 55.5 43.8 8.1 -26.7 56.1 68 126 A K E - 0 0 93 15,-0.5 15,-2.8 498,-0.1 -1,-0.2 -0.999 56.2-136.0-142.7 140.4 10.1 -23.5 56.4 69 127 A G E -H 82 0A 27 493,-0.4 2,-0.3 -2,-0.3 13,-0.2 -0.470 23.2-179.5 -89.3 165.2 9.5 -20.0 57.8 70 128 A V E -H 81 0A 2 11,-1.5 11,-2.4 -2,-0.1 2,-0.3 -0.976 10.3-174.4-163.3 147.1 10.4 -16.7 56.2 71 129 A Y E -H 80 0A 19 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.990 5.7-163.5-146.4 145.9 10.2 -13.0 56.8 72 130 A V E -H 79 0A 11 7,-1.9 7,-1.6 -2,-0.3 2,-0.5 -0.976 4.1-161.4-132.3 119.3 11.0 -10.0 54.7 73 131 A P E -H 78 0A 35 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.883 14.3-174.1 -95.4 127.7 11.4 -6.4 56.1 74 132 A Y - 0 0 60 3,-3.2 474,-0.1 -2,-0.5 -36,-0.0 -0.155 51.0 -65.5-100.7-159.5 11.1 -3.7 53.5 75 133 A T S S- 0 0 110 -2,-0.1 473,-0.1 1,-0.1 3,-0.1 0.908 123.3 -16.2 -56.5 -46.6 11.8 0.1 54.0 76 134 A Q S S+ 0 0 150 34,-0.1 2,-0.1 1,-0.1 35,-0.1 0.610 127.4 60.8-127.2 -46.3 8.8 0.5 56.4 77 135 A G - 0 0 8 33,-0.1 -3,-3.2 34,-0.1 2,-0.3 -0.366 55.6-180.0 -87.5 167.3 6.5 -2.6 56.1 78 136 A K E -HI 73 109A 32 31,-1.7 31,-2.4 -5,-0.2 2,-0.3 -0.979 8.2-164.4-157.9 159.3 7.2 -6.2 56.7 79 137 A W E -HI 72 108A 0 -7,-1.6 -7,-1.9 -2,-0.3 2,-0.3 -0.978 6.5-153.1-143.4 159.1 5.5 -9.7 56.6 80 138 A E E +HI 71 107A 16 27,-2.4 27,-1.6 -2,-0.3 26,-1.5 -0.926 29.0 141.4-127.5 157.9 6.1 -13.2 57.9 81 139 A G E -HI 70 105A 4 -11,-2.4 -11,-1.5 -2,-0.3 2,-0.4 -0.938 44.8 -80.5-170.9-169.1 4.9 -16.4 56.3 82 140 A E E -HI 69 104A 88 22,-1.9 22,-2.8 -2,-0.3 -13,-0.2 -0.964 38.1-127.8-123.2 129.0 5.3 -20.0 55.4 83 141 A L E + I 0 103A 1 -15,-2.8 -17,-2.2 -2,-0.4 -15,-0.5 -0.534 42.3 137.5 -79.1 143.4 7.2 -21.3 52.3 84 142 A G E -HI 65 102A 3 18,-1.5 18,-2.7 -19,-0.3 2,-0.3 -0.902 41.2-113.0-161.3-176.6 5.6 -23.7 49.8 85 143 A T E +HI 64 101A 17 -21,-2.3 -21,-2.1 -2,-0.3 2,-0.3 -0.943 33.7 157.3-129.7 156.6 5.3 -24.3 46.0 86 144 A D E - I 0 100A 0 14,-1.5 14,-2.1 -2,-0.3 2,-0.3 -0.977 47.2 -77.3-166.1 166.5 2.4 -24.1 43.7 87 145 A L E - I 0 99A 53 -2,-0.3 -63,-1.9 12,-0.2 2,-0.4 -0.567 48.4-167.8 -73.6 133.8 1.4 -23.7 40.1 88 146 A V E +DI 23 98A 2 10,-2.4 10,-2.0 -2,-0.3 2,-0.3 -0.984 10.1 173.6-130.0 134.3 1.5 -20.0 39.0 89 147 A S E -D 22 0A 27 -67,-1.9 -67,-2.2 -2,-0.4 8,-0.1 -0.884 25.4-145.2-134.0 164.7 0.2 -18.3 35.9 90 148 A I > - 0 0 9 6,-0.5 3,-1.7 4,-0.5 6,-0.2 -0.916 10.9-160.6-131.1 99.8 -0.2 -14.8 34.5 91 149 A P T 3 S+ 0 0 59 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.856 95.1 39.1 -51.7 -42.8 -3.5 -14.5 32.5 92 150 A H T 3 S+ 0 0 99 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.275 115.2 68.0-101.3 44.2 -2.3 -11.4 30.6 93 151 A G S < S- 0 0 3 -3,-1.7 -91,-0.1 1,-0.2 2,-0.1 -0.438 103.1 -32.7-134.5-152.8 1.3 -12.7 30.4 94 152 A P - 0 0 19 0, 0.0 2,-2.2 0, 0.0 -4,-0.5 -0.432 65.6-106.8 -72.9 151.6 2.9 -15.6 28.4 95 153 A N S S+ 0 0 164 -2,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.512 82.6 106.1 -78.7 72.9 0.7 -18.7 27.9 96 154 A V - 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