==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-NOV-11 3UQP . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.T.CHEN,W.Y.CHEN,L.LI,Y.C.XU . 381 4 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15880.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 261 68.5 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 . 114 29.9 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 . 44 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.1 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 4 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 . 4 4 3 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 45PA G > 0 0 89 0, 0.0 3,-1.5 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 169.2 -12.9 -23.0 32.8 2 46PA S T 3 + 0 0 119 1,-0.3 3,-0.4 2,-0.1 171,-0.1 0.814 360.0 52.1 -66.3 -28.4 -10.9 -26.1 31.9 3 47PA F T >> S+ 0 0 48 1,-0.2 3,-2.2 169,-0.2 4,-0.5 0.166 73.6 123.9 -90.5 18.3 -11.3 -25.5 28.1 4 48PA V G X4 + 0 0 87 -3,-1.5 3,-1.0 1,-0.3 -1,-0.2 0.778 63.2 60.7 -52.7 -34.6 -10.1 -21.9 28.4 5 1 A E G 34 S+ 0 0 166 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.666 102.4 54.4 -72.5 -11.1 -7.3 -22.2 25.8 6 2 A M G X4 S+ 0 0 20 -3,-2.2 3,-1.1 160,-0.0 161,-0.7 0.574 83.3 107.3 -94.1 -12.9 -9.9 -23.1 23.1 7 3 A V T << S+ 0 0 33 -3,-1.0 159,-0.1 -4,-0.5 -3,-0.0 -0.430 86.6 13.1 -67.8 140.1 -12.0 -20.0 23.7 8 4 A D T 3 S+ 0 0 125 149,-0.1 -1,-0.3 -2,-0.1 158,-0.2 0.788 83.7 134.2 66.7 30.0 -11.7 -17.4 21.0 9 5 A N < + 0 0 15 -3,-1.1 12,-0.5 84,-0.1 2,-0.4 0.434 49.4 81.2 -91.2 2.8 -10.0 -19.8 18.6 10 6 A L E +AB 20 165A 3 155,-2.4 155,-1.0 10,-0.1 2,-0.3 -0.837 51.7 173.6-108.6 144.9 -12.2 -18.9 15.6 11 7 A R E +AB 19 164A 129 8,-2.1 8,-3.2 -2,-0.4 2,-0.3 -0.876 10.4 138.7-135.4 172.4 -11.9 -16.0 13.2 12 8 A G E -A 18 0A 5 151,-1.2 2,-0.4 -2,-0.3 6,-0.2 -0.959 45.8 -99.0 172.2 172.9 -13.6 -14.9 10.0 13 9 A K > - 0 0 113 4,-0.6 3,-2.7 -2,-0.3 4,-0.2 -0.964 57.5 -88.3-113.4 140.8 -15.0 -12.1 7.9 14 10 A S T 3 S+ 0 0 33 -2,-0.4 289,-0.2 1,-0.3 211,-0.0 -0.146 113.0 7.9 -47.5 133.8 -18.8 -11.7 7.9 15 11 A G T 3 S+ 0 0 25 1,-0.1 -1,-0.3 210,-0.1 210,-0.2 0.472 112.8 86.9 73.7 0.7 -20.5 -13.8 5.3 16 12 A Q S < S- 0 0 51 -3,-2.7 -2,-0.2 1,-0.3 -1,-0.1 0.280 95.3-107.1-117.5 13.3 -17.2 -15.6 4.5 17 13 A G - 0 0 8 -4,-0.2 -4,-0.6 361,-0.1 2,-0.4 -0.108 31.3 -82.6 90.8 171.6 -17.3 -18.4 7.1 18 14 A Y E -A 12 0A 9 17,-0.4 17,-3.1 204,-0.3 2,-0.3 -0.948 42.8-164.0-117.0 138.7 -15.4 -19.0 10.3 19 15 A Y E -AC 11 34A 9 -8,-3.2 -8,-2.1 -2,-0.4 2,-0.3 -0.901 10.5-159.1-129.1 154.3 -12.0 -20.6 10.4 20 16 A V E -AC 10 33A 2 13,-2.5 13,-2.9 -2,-0.3 2,-0.3 -0.917 31.2-106.0-124.2 148.8 -9.7 -22.3 12.9 21 17 A E E - C 0 32A 66 -12,-0.5 72,-0.4 -2,-0.3 2,-0.4 -0.609 37.1-176.6 -75.4 134.0 -5.9 -22.8 12.7 22 18 A M E - C 0 31A 0 9,-2.6 9,-2.6 -2,-0.3 2,-0.6 -0.998 17.2-144.5-132.0 137.3 -4.8 -26.3 11.9 23 19 A T E -DC 90 30A 26 67,-3.1 67,-2.4 -2,-0.4 2,-0.4 -0.899 22.6-171.8-105.7 120.9 -1.2 -27.5 11.8 24 20 A V E > -DC 89 29A 0 5,-3.2 5,-1.5 -2,-0.6 65,-0.2 -0.885 36.8 -10.9-118.5 142.1 -0.5 -30.1 9.2 25 21 A G T 5S- 0 0 11 63,-2.7 4,-0.2 -2,-0.4 36,-0.1 -0.079 86.2 -41.1 77.9-171.5 2.5 -32.3 8.4 26 22 A S T 5S+ 0 0 44 2,-0.2 36,-3.0 3,-0.0 37,-0.4 -0.964 124.1 29.9-151.3 123.7 6.2 -32.3 9.6 27 23 A P T 5S- 0 0 90 0, 0.0 36,-0.1 0, 0.0 -3,-0.1 0.647 122.4 -88.4 -61.2 170.5 7.8 -29.9 10.0 28 24 A P T 5 - 0 0 100 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.234 41.0-174.3 -65.9 137.6 4.7 -27.9 10.9 29 25 A Q E < -C 24 0A 25 -5,-1.5 -5,-3.2 -4,-0.2 2,-0.4 -0.939 12.9-160.0-125.4 107.8 2.6 -26.1 8.3 30 26 A T E +C 23 0A 43 -2,-0.4 2,-0.3 -7,-0.3 -7,-0.2 -0.727 14.8 174.1 -94.8 134.1 -0.2 -24.1 9.8 31 27 A L E -C 22 0A 3 -9,-2.6 -9,-2.6 -2,-0.4 2,-0.5 -0.934 35.5-110.9-135.5 156.2 -3.2 -23.1 7.7 32 28 A N E -C 21 0A 3 -2,-0.3 88,-3.2 -11,-0.2 89,-0.7 -0.817 37.9-163.5 -92.4 124.5 -6.5 -21.4 8.3 33 29 A I E -Ce 20 121A 0 -13,-2.9 -13,-2.5 -2,-0.5 89,-0.3 -0.932 16.8-128.4-121.9 120.7 -9.4 -23.8 7.9 34 30 A L E -Ce 19 122A 0 87,-2.8 89,-3.6 -2,-0.5 2,-0.6 -0.420 24.5-129.8 -65.4 133.4 -13.1 -23.1 7.5 35 31 A V E + e 0 123A 1 -17,-3.1 2,-0.5 87,-0.2 -17,-0.4 -0.767 32.0 177.7 -90.9 117.0 -15.3 -24.9 9.9 36 32 A D E > + e 0 124A 0 87,-2.5 89,-2.4 -2,-0.6 3,-1.1 -0.873 24.3 176.9-130.5 100.7 -18.1 -26.7 8.0 37 33 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.481 80.8 70.8 -79.3 0.7 -20.7 -28.9 9.7 38 34 A G T 3 S+ 0 0 0 153,-0.1 343,-1.4 88,-0.1 2,-0.3 0.331 101.6 36.4 -97.2 3.6 -22.4 -29.3 6.4 39 35 A S < - 0 0 0 -3,-1.1 87,-2.8 84,-0.2 92,-0.1 -0.907 64.0-142.0-146.8 176.5 -19.7 -31.5 4.7 40 36 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.294 62.9 99.0-132.5 10.5 -17.4 -34.3 5.8 41 37 A N - 0 0 1 98,-0.1 83,-1.1 89,-0.1 2,-0.6 -0.871 56.2-147.3-105.3 133.8 -14.1 -33.8 3.9 42 38 A F E +F 123 0A 9 -2,-0.4 62,-2.4 81,-0.2 2,-0.3 -0.885 35.7 164.1 -91.2 120.0 -10.9 -32.2 5.3 43 39 A A E -Fg 122 104A 0 79,-2.4 79,-2.9 -2,-0.6 2,-0.4 -0.997 18.9-169.9-143.6 144.0 -9.3 -30.4 2.4 44 40 A V E -Fg 121 105A 0 60,-2.6 62,-3.0 -2,-0.3 77,-0.3 -0.992 35.5-100.5-136.6 141.1 -6.6 -27.8 2.0 45 41 A G E + g 0 106A 0 75,-3.4 11,-2.9 -2,-0.4 62,-0.2 -0.389 39.3 176.4 -54.1 136.1 -5.3 -25.7 -0.9 46 42 A A + 0 0 11 60,-2.5 12,-0.2 9,-0.3 -1,-0.1 0.080 57.8 45.2-136.6 19.2 -2.1 -27.4 -2.0 47 43 A A S S- 0 0 30 59,-0.2 9,-0.1 7,-0.1 -1,-0.1 -0.962 98.4 -75.8-157.6 154.9 -1.0 -25.3 -5.0 48 44 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.200 48.7 173.3 -59.2 148.2 -0.8 -21.5 -5.6 49 45 A H > - 0 0 55 3,-0.4 3,-2.1 -4,-0.1 59,-0.0 -0.962 43.0-116.0-152.7 142.2 -4.1 -19.7 -6.3 50 46 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.785 117.4 46.6 -52.7 -29.7 -4.6 -15.9 -6.6 51 47 A F T 3 S+ 0 0 78 64,-0.1 2,-0.5 -3,-0.0 65,-0.4 0.422 96.0 89.5 -95.8 0.4 -6.8 -15.9 -3.5 52 48 A L < - 0 0 20 -3,-2.1 -3,-0.4 1,-0.1 3,-0.1 -0.864 47.3-173.9-102.8 128.9 -4.4 -18.0 -1.3 53 49 A H S S+ 0 0 147 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.811 80.5 5.7 -81.2 -36.2 -1.7 -16.5 0.9 54 50 A R - 0 0 87 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.928 67.1-170.5-142.2 166.4 -0.3 -19.9 1.8 55 51 A Y - 0 0 72 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.977 36.5 -82.1-156.0 163.6 -0.9 -23.5 0.9 56 52 A Y - 0 0 1 -11,-2.9 2,-0.8 -2,-0.3 -31,-0.0 -0.563 34.3-160.2 -71.3 122.6 -0.0 -27.1 1.9 57 53 A Q > - 0 0 70 -2,-0.4 3,-1.2 1,-0.2 4,-0.4 -0.843 7.4-174.8-108.9 94.2 3.3 -28.2 0.5 58 54 A R G > S+ 0 0 49 -2,-0.8 3,-1.4 1,-0.3 6,-0.3 0.813 78.8 62.1 -61.2 -34.7 3.3 -32.0 0.6 59 55 A Q G 3 S+ 0 0 147 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.795 102.1 53.9 -64.1 -26.0 6.9 -32.4 -0.6 60 56 A L G < S+ 0 0 94 -3,-1.2 2,-0.7 1,-0.1 -1,-0.3 0.539 91.4 86.9 -83.8 -8.2 8.1 -30.5 2.5 61 57 A S X - 0 0 7 -3,-1.4 3,-1.2 -4,-0.4 -36,-0.1 -0.841 57.2-167.6 -98.7 115.0 6.2 -32.9 4.9 62 58 A S T 3 S+ 0 0 98 -36,-3.0 -1,-0.1 -2,-0.7 -4,-0.0 0.744 88.7 52.3 -69.4 -22.2 8.2 -36.0 5.8 63 59 A T T 3 S+ 0 0 31 -37,-0.4 -1,-0.3 -36,-0.1 2,-0.2 0.385 79.2 121.1 -98.2 1.2 5.1 -37.6 7.3 64 60 A Y < - 0 0 42 -3,-1.2 2,-0.5 -6,-0.3 23,-0.2 -0.480 43.9-164.6 -68.3 133.5 2.8 -37.2 4.2 65 61 A R E -H 86 0A 148 21,-2.7 21,-2.4 -2,-0.2 2,-0.2 -0.973 14.4-136.0-123.9 118.8 1.5 -40.4 2.8 66 62 A D E -H 85 0A 93 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.496 9.6-163.6 -74.0 132.9 0.0 -40.4 -0.7 67 63 A L E - 0 0 75 17,-2.2 18,-0.2 -2,-0.2 -1,-0.1 0.528 30.0-133.5 -92.3 -6.9 -3.2 -42.4 -1.1 68 64 A R E + 0 0 221 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.917 67.0 114.2 55.3 47.4 -2.9 -42.5 -4.9 69 65 A K E - 0 0 83 15,-0.5 15,-3.1 2,-0.0 -1,-0.2 -0.981 59.8-134.7-150.4 132.9 -6.6 -41.5 -5.3 70 66 A G E -H 83 0A 53 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.459 20.3-163.4 -81.9 160.6 -8.2 -38.4 -6.7 71 67 A V E -H 82 0A 11 11,-2.1 11,-2.7 -2,-0.1 2,-0.4 -0.996 8.2-170.8-148.5 141.9 -11.1 -36.7 -5.0 72 68 A Y E -H 81 0A 140 -2,-0.3 9,-0.2 9,-0.2 34,-0.0 -0.999 2.8-173.7-136.1 129.9 -13.7 -34.2 -6.1 73 69 A V E -H 80 0A 0 7,-2.3 7,-1.9 -2,-0.4 2,-0.4 -0.970 3.9-166.5-130.2 118.8 -16.2 -32.3 -3.9 74 70 A P E -H 79 0A 15 0, 0.0 308,-2.0 0, 0.0 5,-0.3 -0.832 9.5-164.4 -97.8 139.4 -19.0 -30.0 -5.2 75 71 A Y B -N 381 0B 7 3,-3.2 3,-0.3 -2,-0.4 306,-0.2 -0.633 44.0 -89.6-111.9 175.2 -20.8 -27.7 -2.8 76 72 A T S S+ 0 0 55 304,-3.4 2,-0.4 303,-0.4 304,-0.2 0.929 125.8 11.9 -46.8 -45.8 -24.1 -25.8 -3.2 77 73 A Q S S+ 0 0 82 302,-1.7 302,-0.3 303,-0.3 -1,-0.3 -0.994 126.5 18.5-134.8 125.0 -21.8 -23.2 -4.6 78 74 A G - 0 0 15 -2,-0.4 -3,-3.2 -3,-0.3 2,-0.3 -0.056 57.5-152.3 102.5 157.9 -18.2 -23.9 -5.5 79 75 A A E -HI 74 110A 12 31,-2.0 31,-3.0 -5,-0.3 2,-0.3 -0.980 4.9-164.8-159.5 156.8 -16.2 -27.1 -6.2 80 76 A W E -HI 73 109A 2 -7,-1.9 -7,-2.3 -2,-0.3 2,-0.4 -0.990 7.9-152.7-144.5 156.0 -12.7 -28.4 -6.0 81 77 A A E +HI 72 108A 34 27,-2.7 26,-2.1 -2,-0.3 27,-1.9 -0.959 31.8 137.4-122.9 146.2 -10.6 -31.3 -7.2 82 78 A G E -HI 71 106A 8 -11,-2.7 -11,-2.1 -2,-0.4 2,-0.4 -0.847 45.6 -83.6-163.5-160.8 -7.5 -32.7 -5.5 83 79 A E E -HI 70 105A 81 22,-1.8 22,-3.1 -2,-0.2 -13,-0.2 -0.980 35.0-126.7-132.2 134.9 -5.5 -35.7 -4.4 84 80 A L E + I 0 104A 0 -15,-3.1 -17,-2.2 -2,-0.4 -16,-0.5 -0.525 40.8 136.6 -86.3 148.2 -6.0 -37.8 -1.2 85 81 A G E -HI 66 103A 0 18,-1.4 18,-3.0 -19,-0.3 2,-0.3 -0.933 41.9-113.2-165.2 179.5 -3.3 -38.6 1.3 86 82 A T E +HI 65 102A 20 -21,-2.4 -21,-2.7 -2,-0.3 2,-0.3 -0.931 35.0 157.6-124.6 155.0 -2.8 -38.8 5.1 87 83 A D E - I 0 101A 0 14,-1.7 14,-2.5 -2,-0.3 2,-0.2 -0.972 46.8 -76.5-161.7 168.7 -0.7 -36.7 7.4 88 84 A L E - 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