==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 26-JAN-11 3QI1 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.YAO . 382 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16566.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 29.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.0 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 . 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 . 45 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 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 3 4 2 2 5 1 0 0 0 1 0 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 3 A G 0 0 93 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-168.8 -17.1 -8.4 -19.8 2 4 A S - 0 0 105 1,-0.1 3,-0.2 176,-0.1 176,-0.1 -0.639 360.0-156.1 -68.8 145.1 -14.0 -10.3 -18.9 3 5 A F > + 0 0 26 -2,-0.3 3,-2.3 1,-0.1 4,-0.4 -0.024 49.3 131.8-109.3 29.9 -11.1 -8.0 -18.9 4 6 A V G > + 0 0 109 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.829 67.9 59.6 -51.2 -38.5 -8.6 -10.8 -19.5 5 7 A E G 3 S+ 0 0 102 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.566 102.6 52.2 -69.3 -14.8 -6.9 -8.9 -22.4 6 8 A M G X S+ 0 0 3 -3,-2.3 3,-1.2 165,-0.0 166,-0.7 0.416 78.9 116.1-103.0 -1.8 -6.0 -5.9 -20.1 7 9 A V T < S+ 0 0 58 -3,-1.4 164,-0.1 -4,-0.4 -3,-0.0 -0.496 86.8 7.7 -71.0 134.8 -4.2 -7.9 -17.4 8 10 A D T 3 S+ 0 0 87 -2,-0.2 -1,-0.3 149,-0.1 163,-0.2 0.766 84.2 135.8 68.9 26.7 -0.6 -7.0 -17.1 9 11 A N < + 0 0 17 -3,-1.2 12,-0.5 84,-0.1 2,-0.4 0.415 50.9 82.8 -86.9 4.4 -0.9 -4.1 -19.5 10 12 A L E +AB 20 170A 0 160,-2.4 160,-1.0 10,-0.1 2,-0.2 -0.889 51.5 171.9-113.8 145.1 1.2 -1.8 -17.3 11 13 A R E +AB 19 169A 102 8,-2.3 8,-2.8 -2,-0.4 2,-0.3 -0.796 8.2 142.4-136.5 176.7 5.0 -1.5 -17.0 12 14 A G E -AB 18 168A 3 156,-0.9 156,-2.5 6,-0.2 2,-0.4 -0.926 44.3-101.5 167.3 164.5 7.5 0.8 -15.3 13 15 A K E > - B 0 167A 52 4,-0.6 3,-2.5 -2,-0.3 154,-0.2 -0.945 59.9 -87.6-103.4 139.4 10.8 1.4 -13.4 14 16 A S T 3 S+ 0 0 12 152,-2.5 216,-0.0 -2,-0.4 -1,-0.0 -0.138 112.9 8.6 -45.5 133.8 10.5 1.9 -9.6 15 17 A G T 3 S+ 0 0 31 1,-0.1 -1,-0.3 215,-0.1 215,-0.1 0.413 111.3 88.2 69.2 0.7 9.8 5.5 -8.6 16 18 A Q S < S- 0 0 31 -3,-2.5 -2,-0.1 1,-0.2 -3,-0.1 0.082 94.9-110.2-117.5 29.3 9.3 6.5 -12.3 17 19 A G - 0 0 14 -5,-0.1 -4,-0.6 17,-0.1 2,-0.4 0.295 32.0 -79.8 68.1 167.1 5.6 5.8 -12.6 18 20 A Y E -A 12 0A 10 17,-0.4 17,-3.3 209,-0.4 2,-0.3 -0.812 44.1-165.3-103.8 145.0 3.6 3.1 -14.4 19 21 A Y E -AC 11 34A 26 -8,-2.8 -8,-2.3 -2,-0.4 2,-0.3 -0.910 10.8-154.9-129.9 155.8 2.9 3.4 -18.1 20 22 A V E -AC 10 33A 2 13,-2.4 13,-2.9 -2,-0.3 2,-0.3 -0.884 31.9-104.7-120.2 153.1 0.5 1.7 -20.7 21 23 A E E + C 0 32A 64 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.648 44.4 172.7 -79.0 138.7 1.1 1.4 -24.5 22 24 A M E - C 0 31A 0 9,-2.5 9,-2.8 -2,-0.3 2,-0.4 -0.909 24.0-139.4-137.1 161.7 -0.9 3.7 -26.6 23 25 A T E -DC 90 30A 16 67,-2.8 67,-1.8 -2,-0.3 2,-0.4 -0.978 15.7-169.7-121.7 144.2 -1.1 4.7 -30.3 24 26 A V E > +DC 89 29A 0 5,-2.3 5,-2.0 -2,-0.4 65,-0.2 -0.995 45.0 3.7-126.5 138.1 -1.6 8.1 -31.6 25 27 A G T 5S- 0 0 7 63,-2.5 4,-0.1 -2,-0.4 36,-0.1 0.098 88.2 -44.6 88.5 162.6 -2.4 9.2 -35.2 26 28 A S T 5S+ 0 0 30 1,-0.2 36,-3.0 2,-0.1 37,-0.3 -0.960 133.2 28.7-119.1 112.0 -3.0 7.7 -38.7 27 29 A P T 5S- 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.475 120.5-104.8 -77.9 155.9 -1.1 5.5 -39.2 28 30 A P T 5 - 0 0 86 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.063 28.4-157.0 -57.6 136.8 -0.7 4.7 -35.5 29 31 A Q E < -C 24 0A 31 -5,-2.0 -5,-2.3 -4,-0.1 2,-0.3 -0.980 17.6-135.0-111.8 124.2 2.4 5.8 -33.7 30 32 A T E +C 23 0A 50 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.580 31.8 164.3 -84.6 134.8 3.1 3.7 -30.6 31 33 A L E -C 22 0A 3 -9,-2.8 -9,-2.5 -2,-0.3 2,-0.5 -0.985 37.8-119.1-144.0 155.8 4.2 5.4 -27.4 32 34 A N E -C 21 0A 20 -2,-0.3 88,-3.5 86,-0.2 89,-0.8 -0.878 34.2-160.2 -98.0 132.3 4.5 4.5 -23.8 33 35 A I E -Ce 20 121A 0 -13,-2.9 -13,-2.4 -2,-0.5 89,-0.3 -0.948 16.2-125.3-122.9 125.2 2.3 6.7 -21.7 34 36 A L E -Ce 19 122A 14 87,-3.5 89,-2.8 -2,-0.5 2,-0.7 -0.367 24.9-132.4 -62.9 134.2 2.5 7.4 -17.9 35 37 A V E - e 0 123A 2 -17,-3.3 2,-0.5 87,-0.2 -17,-0.4 -0.822 30.3-179.8 -97.7 115.2 -0.8 6.7 -16.1 36 38 A D E > + e 0 124A 7 87,-2.8 89,-2.6 -2,-0.7 3,-1.1 -0.854 27.3 173.6-127.7 96.7 -1.7 9.7 -13.9 37 39 A T T 3 S+ 0 0 0 -2,-0.5 160,-0.5 1,-0.2 188,-0.2 0.531 82.7 70.7 -70.5 -4.1 -4.8 9.9 -11.7 38 40 A G T 3 S+ 0 0 11 158,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.185 102.4 31.1-102.0 16.9 -3.2 13.1 -10.3 39 41 A S < - 0 0 13 -3,-1.1 87,-2.6 84,-0.1 92,-0.1 -0.950 62.8-138.1-164.4 173.5 -3.7 15.3 -13.4 40 42 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.298 64.3 97.7-130.8 8.5 -6.0 15.8 -16.3 41 43 A N - 0 0 5 98,-0.1 83,-1.3 89,-0.1 2,-0.6 -0.851 55.4-148.5-104.6 136.2 -3.9 16.5 -19.4 42 44 A F E +F 123 0A 8 -2,-0.4 62,-2.0 81,-0.3 2,-0.3 -0.919 35.1 166.1 -97.9 118.7 -3.0 13.9 -22.1 43 45 A A E -Fg 122 104A 0 79,-2.4 79,-2.6 -2,-0.6 2,-0.3 -0.993 18.5-169.8-137.9 141.1 0.4 15.0 -23.4 44 46 A V E -Fg 121 105A 0 60,-2.3 62,-2.5 -2,-0.3 77,-0.3 -0.992 35.2-101.8-134.2 145.7 3.1 13.4 -25.5 45 47 A G E + g 0 106A 0 75,-3.4 11,-2.8 -2,-0.3 62,-0.2 -0.407 41.3 172.1 -56.6 132.7 6.7 14.3 -26.4 46 48 A A + 0 0 5 60,-2.9 12,-0.2 9,-0.3 -1,-0.1 -0.046 57.0 47.3-140.5 28.7 6.5 15.7 -29.9 47 49 A A S S- 0 0 27 59,-0.1 -1,-0.2 7,-0.1 9,-0.1 -0.919 99.3 -76.5-160.2 152.2 10.0 17.0 -30.5 48 50 A P + 0 0 96 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.076 49.0 172.5 -50.1 148.7 13.5 15.5 -29.9 49 51 A H > - 0 0 59 3,-0.4 3,-1.7 -4,-0.1 59,-0.0 -0.934 41.7-118.5-158.2 144.0 14.7 15.4 -26.3 50 52 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.734 115.3 43.5 -65.1 -22.4 17.9 13.7 -25.0 51 53 A F T 3 S+ 0 0 78 64,-0.1 2,-0.5 65,-0.0 66,-0.3 0.369 94.2 93.1-100.4 2.5 15.8 11.4 -22.7 52 54 A L < - 0 0 17 -3,-1.7 -3,-0.4 1,-0.1 68,-0.1 -0.885 51.3-168.8 -95.2 120.6 13.0 10.5 -25.2 53 55 A H S S+ 0 0 126 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.785 79.8 3.6 -76.8 -28.3 13.5 7.3 -27.3 54 56 A R - 0 0 90 -7,-0.1 2,-0.3 65,-0.1 -1,-0.2 -0.965 66.9-164.1-146.8 164.5 10.6 8.3 -29.5 55 57 A Y - 0 0 82 -2,-0.3 -9,-0.3 -9,-0.1 2,-0.1 -0.992 34.5 -88.9-150.4 156.8 8.3 11.2 -30.0 56 58 A Y - 0 0 1 -11,-2.8 2,-0.6 -2,-0.3 -31,-0.1 -0.403 31.1-152.7 -66.6 133.8 5.0 11.9 -31.7 57 59 A Q > - 0 0 71 1,-0.1 3,-1.5 -2,-0.1 4,-0.1 -0.848 10.5-174.8-111.3 94.8 5.3 13.2 -35.3 58 60 A R G > S+ 0 0 60 -2,-0.6 3,-1.9 1,-0.3 6,-0.3 0.856 81.7 58.8 -56.7 -40.1 2.2 15.3 -36.2 59 61 A Q G 3 S+ 0 0 147 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.732 100.7 57.4 -67.5 -18.7 3.2 15.8 -39.8 60 62 A L G < S+ 0 0 97 -3,-1.5 2,-0.6 1,-0.1 -1,-0.3 0.312 91.7 86.6 -93.8 7.4 3.1 12.0 -40.4 61 63 A S X - 0 0 9 -3,-1.9 3,-1.2 -4,-0.1 -36,-0.1 -0.938 59.3-163.1-114.9 114.6 -0.5 11.7 -39.2 62 64 A S T 3 S+ 0 0 109 -36,-3.0 -1,-0.1 -2,-0.6 -3,-0.0 0.644 92.7 50.4 -65.5 -16.4 -3.2 12.3 -41.7 63 65 A T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 25,-0.1 -38,-0.1 0.425 77.5 120.9-105.5 -1.6 -5.7 12.8 -38.8 64 66 A Y < - 0 0 45 -3,-1.2 2,-0.4 -6,-0.3 23,-0.2 -0.385 40.5-167.9 -58.6 134.0 -3.9 15.5 -36.7 65 67 A R E -H 86 0A 150 21,-2.5 21,-2.4 -2,-0.1 2,-0.3 -0.958 13.6-142.2-126.7 120.6 -5.7 18.7 -36.2 66 68 A D E -H 85 0A 41 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.584 3.5-159.0 -72.3 131.2 -3.9 21.7 -34.7 67 69 A L E - 0 0 67 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.308 34.5-127.7 -90.3 1.5 -6.1 23.8 -32.3 68 70 A R E S+ 0 0 195 16,-0.4 2,-0.3 1,-0.1 17,-0.1 0.802 73.8 98.6 51.3 42.0 -3.7 26.8 -32.8 69 71 A K E - 0 0 117 15,-0.4 15,-2.8 2,-0.0 -2,-0.2 -0.986 62.3-134.6-148.3 152.1 -3.2 27.5 -29.1 70 72 A G E -H 83 0A 42 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.301 13.8-158.1 -99.1-176.7 -0.4 26.6 -26.7 71 73 A V E -H 82 0A 11 11,-1.4 11,-2.1 -2,-0.1 2,-0.4 -0.937 6.5-160.8-166.4 135.6 -0.4 25.2 -23.3 72 74 A Y E -H 81 0A 137 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.985 9.2-171.8-125.7 134.3 1.9 25.1 -20.4 73 75 A V E -H 80 0A 8 7,-3.0 7,-1.7 -2,-0.4 2,-0.5 -0.924 2.7-168.6-132.8 109.5 1.5 22.6 -17.5 74 76 A P E -H 79 0A 49 0, 0.0 5,-0.3 0, 0.0 2,-0.1 -0.855 8.1-174.8 -96.3 132.0 3.6 22.7 -14.3 75 77 A Y - 0 0 62 3,-3.1 -36,-0.0 -2,-0.5 37,-0.0 0.013 55.3 -60.4 -96.3-154.6 3.5 19.7 -11.9 76 78 A T S S- 0 0 103 1,-0.1 3,-0.1 -2,-0.1 0, 0.0 0.955 123.7 -21.8 -63.2 -46.9 5.1 19.4 -8.5 77 79 A Q S S+ 0 0 154 34,-0.1 2,-0.2 1,-0.1 -1,-0.1 0.545 126.5 68.1-135.0 -24.1 8.6 19.9 -9.9 78 80 A G + 0 0 9 34,-0.1 -3,-3.1 -4,-0.0 2,-0.3 -0.614 56.6 178.1 -95.7 169.5 8.5 19.1 -13.6 79 81 A A E -HI 74 110A 16 31,-2.0 31,-2.5 -5,-0.3 2,-0.3 -0.966 9.9-166.4-156.5 160.4 6.7 21.0 -16.4 80 82 A W E -HI 73 109A 3 -7,-1.7 -7,-3.0 -2,-0.3 2,-0.3 -0.958 5.0-157.7-146.0 164.9 6.2 21.1 -20.1 81 83 A A E +HI 72 108A 20 27,-2.5 26,-1.8 -2,-0.3 27,-1.6 -0.983 26.8 137.3-137.8 157.9 4.8 23.3 -22.8 82 84 A G E -HI 71 106A 8 -11,-2.1 -11,-1.4 -2,-0.3 2,-0.4 -0.960 49.9 -72.9-176.3 180.0 3.5 22.5 -26.2 83 85 A E E -HI 70 105A 51 22,-1.4 22,-3.3 -2,-0.3 -13,-0.2 -0.827 43.6-129.4 -98.2 136.3 0.9 23.0 -28.9 84 86 A L E + I 0 104A 0 -15,-2.8 -17,-2.2 -2,-0.4 -15,-0.4 -0.585 41.6 140.7 -82.8 149.6 -2.7 21.6 -28.5 85 87 A G E -HI 66 103A 0 18,-1.7 18,-2.7 -19,-0.3 2,-0.3 -0.910 40.6-114.4-160.9-173.8 -4.3 19.5 -31.1 86 88 A T E +HI 65 102A 17 -21,-2.4 -21,-2.5 -2,-0.3 2,-0.3 -0.969 32.8 158.3-131.8 156.6 -6.5 16.5 -31.6 87 89 A D E - I 0 101A 0 14,-1.7 14,-2.4 -2,-0.3 2,-0.4 -0.944 47.3 -81.1-159.4 175.1 -5.8 13.1 -33.1 88 90 A L E - I 0 100A 53 -2,-0.3 -63,-2.5 12,-0.2 2,-0.3 -0.751 50.3-175.5 -88.9 133.5 -7.2 9.5 -33.0 89 91 A V E +DI 24 99A 0 10,-2.6 10,-2.7 -2,-0.4 2,-0.3 -0.953 9.3 172.0-129.1 143.7 -5.9 7.5 -30.0 90 92 A S E -D 23 0A 26 -67,-1.8 -67,-2.8 -2,-0.3 8,-0.1 -0.966 29.8-129.8-145.1 171.9 -6.3 4.0 -28.9 91 93 A I > - 0 0 7 4,-0.6 3,-2.1 6,-0.5 6,-0.2 -0.955 14.5-157.4-121.8 104.0 -5.0 1.6 -26.2 92 94 A P T 3 S+ 0 0 56 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.787 96.2 33.9 -58.9 -31.4 -3.8 -1.7 -27.8 93 95 A H T 3 S+ 0 0 94 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.241 115.6 69.0-113.6 36.6 -4.2 -3.8 -24.5 94 96 A G S < S- 0 0 1 -3,-2.1 79,-0.1 1,-0.3 -89,-0.0 -0.527 110.2 -34.7-124.1-158.1 -7.2 -1.7 -23.4 95 97 A P - 0 0 15 0, 0.0 2,-2.2 0, 0.0 -4,-0.6 -0.364 65.7-110.2 -67.8 150.8 -10.6 -1.8 -25.0 96 98 A N S S+ 0 0 161 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.512 79.1 111.1 -78.2 68.1 -10.6 -2.2 -28.8 97 99 A V - 0 0 45 -2,-2.2 -6,-0.5 -6,-0.2 2,-0.4 -0.908 56.4-140.9-138.5 166.4 -11.7 1.3 -29.6 98 100 A T - 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