==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-NOV-11 3UQW . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.T.CHEN,W.Y.CHEN,Y.C.XU . 375 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16956.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 239 63.7 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 . 107 28.5 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 . 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 . 36 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 6.9 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 . 4 4 2 3 2 4 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 -4 A R 0 0 131 0, 0.0 2,-0.1 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 110.8 11.2 20.1 34.2 2 -3 A G > - 0 0 53 1,-0.0 3,-1.4 0, 0.0 172,-0.0 -0.382 360.0 -86.4 -76.0-179.7 13.3 23.5 34.1 3 -2 A S T 3 S+ 0 0 123 1,-0.2 3,-0.3 -2,-0.1 171,-0.1 0.757 126.8 53.9 -71.4 -22.0 11.3 26.6 33.0 4 -1 A F T >> S+ 0 0 58 1,-0.2 3,-2.5 169,-0.1 4,-0.6 0.193 72.5 122.1 -88.3 9.9 11.8 26.0 29.1 5 0 A V G X4 + 0 0 71 -3,-1.4 3,-1.2 1,-0.3 -1,-0.2 0.805 61.1 62.8 -42.8 -43.0 10.4 22.4 29.3 6 1 A E G 34 S+ 0 0 175 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.645 102.8 52.6 -66.4 -12.1 7.6 22.9 26.7 7 2 A M G X4 S+ 0 0 23 -3,-2.5 3,-1.2 160,-0.0 161,-0.6 0.586 82.2 109.8 -90.8 -12.1 10.3 23.7 23.9 8 3 A V T << S+ 0 0 55 -3,-1.2 159,-0.1 -4,-0.6 -3,-0.0 -0.376 87.7 9.7 -66.1 138.1 12.4 20.5 24.5 9 4 A D T 3 S+ 0 0 65 1,-0.1 -1,-0.3 -2,-0.0 158,-0.2 0.781 82.1 134.7 64.6 30.6 12.0 18.0 21.6 10 5 A N < + 0 0 20 -3,-1.2 12,-0.5 84,-0.1 2,-0.3 0.432 51.3 81.6 -90.0 2.3 10.2 20.3 19.3 11 6 A L E -A 166 0A 0 155,-2.0 155,-0.7 10,-0.1 2,-0.3 -0.837 53.5-179.2-105.5 146.6 12.4 19.4 16.1 12 7 A R E -AB 165 20A 118 8,-1.9 8,-2.7 -2,-0.3 2,-0.3 -0.893 5.8-173.6-130.7 165.5 12.1 16.3 13.7 13 8 A G - 0 0 12 151,-1.6 2,-0.5 -2,-0.3 6,-0.1 -0.953 16.2-141.8-153.3 149.3 14.0 15.0 10.7 14 9 A K S S- 0 0 33 4,-0.5 3,-0.3 104,-0.4 151,-0.0 -0.918 81.6 -20.8-122.0 105.8 13.3 12.1 8.3 15 10 A S S S- 0 0 88 -2,-0.5 289,-0.2 1,-0.2 -1,-0.1 0.756 116.6 -66.5 72.3 28.1 16.3 10.0 7.1 16 11 A G S S+ 0 0 25 2,-0.1 -1,-0.2 1,-0.1 3,-0.1 0.889 98.4 133.5 58.6 41.3 18.7 12.8 7.8 17 12 A Q S S- 0 0 63 1,-0.4 -1,-0.1 -3,-0.3 2,-0.1 -0.002 77.0 -44.8-110.0 29.1 17.2 15.2 5.1 18 13 A G - 0 0 22 2,-0.0 -4,-0.5 207,-0.0 2,-0.4 -0.076 57.9-103.9 120.6 141.3 17.0 18.5 7.2 19 14 A Y - 0 0 16 204,-0.3 17,-2.8 17,-0.3 2,-0.3 -0.835 44.2-173.6 -92.5 132.4 15.8 19.4 10.8 20 15 A Y E -BC 12 35A 20 -8,-2.7 -8,-1.9 -2,-0.4 2,-0.3 -0.914 17.7-158.4-131.0 156.5 12.3 21.1 10.9 21 16 A V E - C 0 34A 3 13,-2.3 13,-2.7 -2,-0.3 2,-0.3 -0.892 30.3-105.9-126.7 148.0 9.9 22.8 13.3 22 17 A E E - C 0 33A 69 -12,-0.5 2,-0.3 -2,-0.3 72,-0.3 -0.621 36.6-177.6 -76.7 132.5 6.0 23.4 13.1 23 18 A M E - C 0 32A 0 9,-2.3 9,-2.4 -2,-0.3 2,-0.5 -0.990 17.5-142.2-129.3 147.1 4.8 26.9 12.4 24 19 A T E -DC 91 31A 30 67,-2.6 67,-2.0 -2,-0.3 2,-0.4 -0.946 22.0-174.6-116.3 120.3 1.2 28.3 12.1 25 20 A V E > -DC 90 30A 1 5,-2.6 5,-1.7 -2,-0.5 65,-0.2 -0.898 36.8 -5.8-118.0 141.7 0.3 31.0 9.5 26 21 A G T 5S- 0 0 13 63,-2.1 4,-0.2 -2,-0.4 36,-0.1 -0.061 84.1 -46.7 82.1-173.5 -2.7 33.0 8.7 27 22 A S T 5S+ 0 0 45 2,-0.2 36,-2.5 0, 0.0 37,-0.4 -0.957 125.0 31.4-151.5 119.1 -6.3 33.2 9.9 28 23 A P T 5S- 0 0 92 0, 0.0 36,-0.1 0, 0.0 -3,-0.1 0.607 121.8 -94.3 -59.8 165.2 -8.0 30.8 10.2 29 24 A P T 5 - 0 0 101 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.274 38.4-172.0 -67.1 136.2 -4.8 28.8 11.1 30 25 A Q E < -C 25 0A 29 -5,-1.7 -5,-2.6 -4,-0.2 2,-0.4 -0.976 13.6-155.4-119.9 119.9 -2.7 26.7 8.5 31 26 A T E +C 24 0A 58 -2,-0.4 2,-0.3 -7,-0.2 -7,-0.2 -0.734 18.0 172.4 -94.5 132.3 0.1 24.6 10.2 32 27 A L E -C 23 0A 5 -9,-2.4 -9,-2.3 -2,-0.4 2,-0.5 -0.977 36.7-111.1-137.6 155.4 3.2 23.6 8.0 33 28 A N E -C 22 0A 12 -2,-0.3 88,-2.8 -11,-0.2 89,-0.5 -0.779 38.1-164.5 -86.2 124.1 6.7 21.9 8.6 34 29 A I E -Ce 21 122A 1 -13,-2.7 -13,-2.3 -2,-0.5 89,-0.2 -0.950 17.9-123.9-125.6 121.1 9.5 24.5 8.2 35 30 A L E -Ce 20 123A 17 87,-2.7 89,-2.9 -2,-0.4 2,-0.6 -0.414 23.1-130.8 -62.1 130.8 13.3 23.8 7.7 36 31 A V E + e 0 124A 3 -17,-2.8 2,-0.4 87,-0.2 -17,-0.3 -0.781 32.7 175.2 -89.2 118.4 15.6 25.5 10.3 37 32 A D E > + e 0 125A 10 87,-2.2 89,-2.7 -2,-0.6 3,-0.8 -0.911 24.9 177.8-131.9 103.8 18.6 27.4 8.5 38 33 A T T 3 S+ 0 0 0 -2,-0.4 155,-0.4 1,-0.2 183,-0.1 0.483 81.2 70.9 -77.4 0.1 21.2 29.6 10.3 39 34 A G T 3 S+ 0 0 11 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.313 100.8 38.7-100.1 8.3 23.0 30.1 6.8 40 35 A S < - 0 0 13 -3,-0.8 87,-2.8 84,-0.1 92,-0.1 -0.897 61.2-144.5-146.1 175.5 20.3 32.3 5.2 41 36 A S + 0 0 3 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.326 62.5 98.1-129.9 10.2 17.8 35.3 6.1 42 37 A N - 0 0 10 98,-0.1 83,-0.9 89,-0.1 2,-0.6 -0.876 57.2-146.3-100.8 134.6 14.5 34.8 4.1 43 38 A F E +F 124 0A 12 -2,-0.4 62,-2.0 81,-0.2 2,-0.3 -0.904 36.0 166.0 -89.6 117.5 11.2 33.2 5.5 44 39 A A E -Fg 123 105A 0 79,-2.2 79,-2.7 -2,-0.6 2,-0.4 -0.995 19.4-169.0-138.4 144.1 9.6 31.3 2.6 45 40 A V E -Fg 122 106A 0 60,-2.6 62,-2.7 -2,-0.3 77,-0.2 -0.987 32.8-103.7-132.8 144.5 6.8 28.7 2.1 46 41 A G E + g 0 107A 1 75,-2.7 11,-2.5 -2,-0.4 62,-0.2 -0.325 37.5 173.7 -59.1 132.9 5.5 26.5 -0.7 47 42 A A + 0 0 14 60,-2.4 12,-0.2 9,-0.2 -1,-0.1 0.089 55.7 49.5-132.8 22.4 2.3 28.0 -2.0 48 43 A A S S- 0 0 32 59,-0.2 9,-0.1 7,-0.1 -1,-0.1 -0.932 95.8 -78.8-157.3 153.7 1.3 25.8 -5.2 49 44 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.198 49.5 171.2 -60.9 150.0 1.1 22.0 -5.8 50 45 A H > - 0 0 60 3,-0.3 3,-2.0 -4,-0.1 59,-0.0 -0.933 43.2-118.0-159.4 138.4 4.4 20.0 -6.3 51 46 A P T 3 S+ 0 0 121 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.764 116.1 48.1 -54.6 -27.6 5.0 16.2 -6.5 52 47 A F T 3 S+ 0 0 97 64,-0.1 2,-0.4 -3,-0.0 65,-0.3 0.583 96.9 87.1 -88.3 -4.1 7.3 16.4 -3.4 53 48 A L < - 0 0 24 -3,-2.0 -3,-0.3 1,-0.1 3,-0.1 -0.790 49.4-171.6 -97.5 133.2 4.8 18.5 -1.2 54 49 A H S S+ 0 0 89 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.752 79.8 0.3 -87.8 -30.3 2.0 16.9 1.0 55 50 A R - 0 0 89 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.3 -0.964 65.1-169.4-150.9 171.4 0.6 20.4 1.8 56 51 A Y - 0 0 77 -2,-0.3 2,-0.3 -3,-0.1 -9,-0.2 -0.973 35.7 -81.1-158.1 163.1 1.1 24.1 1.0 57 52 A Y - 0 0 2 -11,-2.5 2,-0.8 -2,-0.3 -12,-0.0 -0.554 31.5-158.9 -77.8 127.0 -0.0 27.6 2.0 58 53 A Q > - 0 0 70 -2,-0.3 3,-1.3 1,-0.1 4,-0.3 -0.859 6.7-173.6-109.2 93.2 -3.4 28.9 0.5 59 54 A R G > S+ 0 0 72 -2,-0.8 3,-1.4 1,-0.2 6,-0.2 0.784 77.7 64.9 -59.2 -31.0 -3.4 32.7 0.6 60 55 A Q G 3 S+ 0 0 155 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.744 99.6 53.4 -66.0 -26.6 -7.0 33.2 -0.6 61 56 A L G < S+ 0 0 97 -3,-1.3 2,-0.6 1,-0.0 -1,-0.3 0.445 91.1 87.7 -85.6 -4.1 -8.3 31.4 2.5 62 57 A S X - 0 0 8 -3,-1.4 3,-0.9 -4,-0.3 -36,-0.1 -0.865 56.8-167.4 -99.2 118.0 -6.4 33.7 5.0 63 58 A S T 3 S+ 0 0 107 -36,-2.5 -1,-0.1 -2,-0.6 -4,-0.0 0.774 87.5 53.6 -76.5 -22.7 -8.4 36.9 5.8 64 59 A T T 3 S+ 0 0 33 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.2 0.445 78.2 119.7 -88.4 -4.0 -5.2 38.6 7.4 65 60 A Y < - 0 0 48 -3,-0.9 2,-0.4 -6,-0.2 23,-0.2 -0.451 44.6-165.4 -60.6 125.9 -2.9 38.2 4.3 66 61 A R E -H 87 0A 159 21,-2.9 21,-2.3 -2,-0.2 2,-0.3 -0.987 14.4-133.1-119.1 133.9 -1.6 41.5 2.9 67 62 A D E -H 86 0A 102 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.622 11.7-166.9 -88.7 128.1 0.1 41.8 -0.7 68 63 A L E - 0 0 82 17,-2.0 18,-0.2 -2,-0.3 -1,-0.1 0.449 33.8-133.7 -89.6 -6.3 3.4 43.8 -1.0 69 64 A R E + 0 0 219 16,-0.4 2,-0.3 1,-0.1 17,-0.1 0.929 65.4 111.5 56.6 55.7 3.1 43.7 -4.9 70 65 A K E - 0 0 85 15,-0.4 15,-2.6 2,-0.0 -2,-0.2 -0.931 59.8-132.5-160.5 130.3 6.7 42.7 -5.5 71 66 A G E -H 84 0A 56 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.427 20.4-162.9 -76.3 161.2 8.5 39.5 -6.9 72 67 A V E -H 83 0A 12 11,-2.2 11,-2.5 -2,-0.1 2,-0.3 -0.999 7.7-167.4-149.7 147.1 11.5 37.8 -5.2 73 68 A Y E -H 82 0A 131 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.995 3.5-172.0-134.6 133.6 14.2 35.3 -6.4 74 69 A V E -H 81 0A 10 7,-2.7 7,-1.8 -2,-0.3 2,-0.3 -0.933 3.0-170.6-136.3 112.2 16.7 33.3 -4.2 75 70 A P E -H 80 0A 56 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.832 11.6-172.6 -94.4 136.5 19.6 31.0 -5.5 76 71 A Y - 0 0 60 3,-2.9 3,-0.2 -2,-0.3 -36,-0.0 -0.593 45.8 -93.3-109.8-175.8 21.6 28.7 -2.9 77 72 A T S S+ 0 0 116 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.930 125.7 29.5 -58.9 -45.1 24.8 26.6 -3.2 78 73 A Q S S- 0 0 146 -3,-0.0 -1,-0.3 35,-0.0 34,-0.0 -0.974 126.5 -18.3-113.4 110.7 22.3 23.7 -4.0 79 74 A G - 0 0 21 -2,-0.5 -3,-2.9 -3,-0.2 2,-0.3 -0.117 57.3-134.0 93.0 173.7 18.9 24.8 -5.7 80 75 A A E -HI 75 111A 14 31,-1.4 31,-2.3 -5,-0.3 2,-0.3 -0.970 10.1-163.7-166.7 157.1 16.8 28.0 -6.2 81 76 A W E -HI 74 110A 2 -7,-1.8 -7,-2.7 -2,-0.3 2,-0.3 -0.986 6.2-154.0-149.8 156.9 13.1 29.3 -6.0 82 77 A A E +HI 73 109A 37 27,-2.3 26,-1.6 -2,-0.3 27,-1.5 -0.975 29.3 133.2-128.7 147.5 11.0 32.2 -7.2 83 78 A G E -HI 72 107A 9 -11,-2.5 -11,-2.2 -2,-0.3 2,-0.4 -0.868 46.5 -76.1-164.5-159.6 7.8 33.7 -5.6 84 79 A E E -HI 71 106A 45 22,-1.7 22,-2.7 -2,-0.2 2,-0.3 -0.968 36.7-126.9-124.3 139.3 5.8 36.8 -4.4 85 80 A L E + I 0 105A 6 -15,-2.6 -17,-2.0 -2,-0.4 -16,-0.4 -0.594 41.3 136.3 -87.9 142.5 6.2 38.9 -1.2 86 81 A G E -HI 67 104A 0 18,-1.7 18,-3.0 -2,-0.3 2,-0.3 -0.922 41.6-115.1-156.6-176.1 3.4 39.7 1.4 87 82 A T E +HI 66 103A 22 -21,-2.3 -21,-2.9 -2,-0.3 2,-0.3 -0.973 33.4 158.5-127.2 153.9 2.9 39.8 5.3 88 83 A D E - I 0 102A 0 14,-1.5 14,-2.2 -2,-0.3 2,-0.2 -0.947 46.6 -77.5-158.0 170.4 0.7 37.6 7.5 89 84 A L E - I 0 101A 61 -2,-0.3 -63,-2.1 12,-0.2 2,-0.3 -0.595 47.8-170.1 -78.6 140.1 0.3 36.6 11.3 90 85 A V E +DI 25 100A 2 10,-2.4 10,-2.4 -2,-0.2 2,-0.3 -0.996 11.2 171.6-139.4 129.1 2.8 33.8 12.4 91 86 A S E -D 24 0A 34 -67,-2.0 -67,-2.6 -2,-0.3 8,-0.1 -0.910 26.7-139.7-124.9 165.4 3.1 31.7 15.6 92 87 A I > - 0 0 10 4,-0.5 3,-2.0 6,-0.4 -69,-0.2 -0.950 12.6-159.2-127.1 99.2 5.2 28.6 16.8 93 88 A P T 3 S+ 0 0 66 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.828 94.7 35.2 -51.6 -40.7 3.0 26.2 18.8 94 89 A H T 3 S+ 0 0 103 -72,-0.3 -84,-0.1 -84,-0.1 3,-0.1 -0.096 117.8 67.8-101.0 31.6 6.0 24.5 20.6 95 90 A G S < S- 0 0 15 -3,-2.0 74,-0.1 1,-0.3 -89,-0.0 -0.316 101.5 -26.7-122.7-151.7 7.9 27.8 20.8 96 91 A P - 0 0 15 0, 0.0 2,-1.6 0, 0.0 -4,-0.5 -0.221 63.0-112.0 -66.9 156.4 7.5 31.1 22.6 97 92 A N S S+ 0 0 171 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.514 82.0 93.2 -92.2 63.9 3.9 32.2 23.7 98 93 A V - 0 0 31 -2,-1.6 -6,-0.4 -6,-0.2 2,-0.4 -0.928 58.9-142.5-143.7 166.7 3.5 35.3 21.2 99 94 A T - 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