==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 25-APR-13 4KE1 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.A.WHITTINGTON,A.M.LONG,V.LI . 355 4 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15846.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 241 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 5.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 107 30.1 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 . 39 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 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 2 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 2 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 . 1 0 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 -1 A F >> 0 0 101 0, 0.0 3,-2.1 0, 0.0 4,-0.8 0.000 360.0 360.0 360.0 29.9 66.8 60.6 -17.4 2 0 A V G >4 + 0 0 122 1,-0.3 3,-0.7 2,-0.2 171,-0.0 0.791 360.0 61.9 -56.1 -37.0 70.2 59.7 -18.9 3 1 A E G 34 S+ 0 0 113 1,-0.2 -1,-0.3 89,-0.0 0, 0.0 0.705 104.1 49.3 -64.1 -23.1 72.1 61.7 -16.3 4 2 A M G X4 S+ 0 0 6 -3,-2.1 3,-1.5 2,-0.1 163,-0.6 0.624 82.5 109.9 -92.3 -16.1 70.8 59.4 -13.4 5 3 A V T << S+ 0 0 57 -4,-0.8 161,-0.1 -3,-0.7 163,-0.0 -0.397 89.7 10.1 -61.1 133.7 71.5 56.1 -15.1 6 4 A D T 3 S+ 0 0 87 149,-0.1 -1,-0.3 1,-0.1 160,-0.2 0.714 83.7 134.6 70.9 24.7 74.3 54.3 -13.2 7 5 A N < + 0 0 16 -3,-1.5 12,-0.5 84,-0.1 2,-0.4 0.431 50.7 83.9 -84.0 2.5 74.3 56.7 -10.3 8 6 A L E +AB 18 165A 0 157,-2.4 157,-1.5 10,-0.1 2,-0.3 -0.875 50.5 166.0-109.8 140.0 74.5 53.9 -7.7 9 7 A R E +AB 17 164A 100 8,-2.1 8,-3.5 -2,-0.4 2,-0.3 -0.866 7.4 135.6-138.1 171.5 77.6 52.0 -6.5 10 8 A G E -AB 16 163A 2 153,-1.0 153,-3.0 -2,-0.3 2,-0.4 -0.938 47.2 -95.5 169.0 175.2 78.4 49.7 -3.6 11 9 A K E > - B 0 162A 103 4,-0.5 3,-2.6 151,-0.3 4,-0.3 -0.940 59.6 -81.7-114.5 146.2 80.2 46.5 -2.6 12 10 A S T 3 S+ 0 0 36 149,-3.1 150,-0.0 -2,-0.4 213,-0.0 -0.127 114.4 4.8 -50.3 130.8 78.3 43.2 -2.4 13 11 A G T 3 S+ 0 0 39 1,-0.1 -1,-0.3 212,-0.0 212,-0.1 0.368 112.0 88.1 77.2 -4.4 76.4 42.9 0.9 14 12 A Q S < S- 0 0 49 -3,-2.6 -2,-0.2 1,-0.3 98,-0.1 0.284 95.4-106.8-109.6 7.2 77.4 46.4 2.0 15 13 A G - 0 0 23 -4,-0.3 -4,-0.5 -5,-0.1 2,-0.4 -0.033 30.2 -78.8 93.5 166.2 74.5 48.3 0.4 16 14 A Y E -A 10 0A 12 17,-0.4 17,-2.9 206,-0.3 2,-0.3 -0.885 46.2-167.6-105.0 137.1 73.9 50.6 -2.5 17 15 A Y E -AC 9 32A 32 -8,-3.5 -8,-2.1 -2,-0.4 2,-0.3 -0.903 12.9-155.6-129.2 156.6 74.9 54.3 -2.3 18 16 A V E -AC 8 31A 2 13,-2.7 13,-2.8 -2,-0.3 2,-0.4 -0.914 29.5-109.8-122.9 147.4 74.4 57.5 -4.2 19 17 A E E + C 0 30A 64 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.663 43.9 171.1 -77.9 133.6 76.6 60.6 -4.2 20 18 A M E - C 0 29A 0 9,-3.0 9,-2.8 -2,-0.4 2,-0.4 -0.915 24.9-138.4-132.5 161.8 75.0 63.6 -2.5 21 19 A T E -DC 88 28A 17 67,-2.7 67,-2.0 -2,-0.3 2,-0.4 -0.968 16.4-171.7-120.0 146.7 76.1 67.1 -1.4 22 20 A V E > +DC 87 27A 0 5,-1.9 5,-2.7 -2,-0.4 65,-0.2 -0.993 45.4 6.9-135.0 137.7 75.2 68.7 1.9 23 21 A G T 5S- 0 0 7 63,-2.3 36,-0.1 -2,-0.4 4,-0.1 -0.032 87.9 -51.0 89.1 172.2 75.8 72.3 3.0 24 22 A S T 5S+ 0 0 31 2,-0.1 36,-2.1 1,-0.1 37,-0.4 -0.986 130.7 32.9-129.1 118.3 77.2 75.5 1.5 25 23 A P T 5S- 0 0 95 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 0.645 121.5-103.5 -65.4 162.4 79.8 75.2 0.1 26 24 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.380 29.6-155.9 -69.1 131.7 78.7 71.7 -0.9 27 25 A Q E < -C 22 0A 27 -5,-2.7 -5,-1.9 -2,-0.1 2,-0.3 -0.930 17.1-136.5-103.4 118.3 80.2 68.7 1.0 28 26 A T E +C 21 0A 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.573 31.1 167.1 -77.2 131.5 80.2 65.5 -1.1 29 27 A L E -C 20 0A 2 -9,-2.8 -9,-3.0 -2,-0.3 2,-0.5 -0.987 35.8-125.0-140.3 151.3 79.2 62.3 0.7 30 28 A N E -C 19 0A 14 -2,-0.3 88,-2.9 -11,-0.2 89,-0.7 -0.880 34.3-168.4 -95.2 130.1 78.2 58.8 -0.3 31 29 A I E -Ce 18 119A 0 -13,-2.8 -13,-2.7 -2,-0.5 89,-0.3 -0.969 21.3-118.0-132.3 126.4 74.8 57.9 1.1 32 30 A L E -Ce 17 120A 21 87,-2.8 89,-3.0 -2,-0.4 2,-0.7 -0.359 22.8-132.7 -62.8 137.3 73.0 54.5 1.3 33 31 A V E + e 0 121A 3 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.856 34.2 175.7 -94.7 112.6 69.7 54.3 -0.6 34 32 A D E > + e 0 122A 9 87,-2.2 89,-2.7 -2,-0.7 3,-1.0 -0.880 27.7 176.8-131.4 101.5 67.3 52.7 1.9 35 33 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.5 1,-0.2 185,-0.2 0.475 81.1 71.0 -76.8 -1.0 63.7 52.2 1.2 36 34 A G T 3 S+ 0 0 11 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.298 101.4 36.0-100.4 9.5 63.4 50.4 4.5 37 35 A S < - 0 0 9 -3,-1.0 87,-2.8 84,-0.1 86,-0.1 -0.919 62.6-142.4-150.2 176.9 63.8 53.5 6.7 38 36 A S + 0 0 3 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.253 61.7 96.5-133.8 13.9 62.9 57.2 6.8 39 37 A N - 0 0 4 98,-0.1 83,-1.6 89,-0.1 2,-0.7 -0.877 57.7-143.5-111.0 139.0 65.7 59.3 8.3 40 38 A F E +F 121 0A 6 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.917 37.1 165.7 -93.7 115.5 68.4 61.2 6.4 41 39 A A E -Fg 120 102A 0 79,-2.3 79,-3.1 -2,-0.7 2,-0.4 -0.995 15.8-173.1-138.3 137.7 71.5 60.7 8.6 42 40 A V E -Fg 119 103A 0 60,-2.5 62,-3.3 -2,-0.4 77,-0.3 -0.991 35.7-100.0-133.3 142.5 75.2 61.4 8.0 43 41 A G E + g 0 104A 2 75,-3.4 11,-3.0 -2,-0.4 62,-0.1 -0.362 37.9 176.3 -52.6 131.4 78.5 60.7 9.9 44 42 A A + 0 0 16 60,-2.1 12,-0.2 9,-0.2 -1,-0.1 0.255 57.0 56.5-124.3 7.3 79.4 64.0 11.5 45 43 A A S S- 0 0 36 59,-0.3 2,-2.3 7,-0.1 9,-0.1 -0.928 95.5 -91.5-140.9 160.1 82.5 62.9 13.5 46 44 A P + 0 0 93 0, 0.0 7,-0.0 0, 0.0 -3,-0.0 -0.334 48.7 173.1 -81.4 63.9 85.8 61.2 12.6 47 45 A H > - 0 0 61 -2,-2.3 3,-1.9 1,-0.1 5,-0.0 -0.475 39.9-123.3 -60.4 136.2 84.9 57.6 13.1 48 46 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.685 108.4 57.3 -64.7 -20.7 87.9 55.5 11.9 49 47 A F T 3 S+ 0 0 70 64,-0.1 65,-0.4 65,-0.0 2,-0.3 0.570 90.2 96.4 -78.3 -12.9 85.8 53.5 9.3 50 48 A L < - 0 0 24 -3,-1.9 3,-0.1 1,-0.1 68,-0.1 -0.664 57.6-160.2 -92.7 134.6 84.7 56.8 7.6 51 49 A H S S- 0 0 121 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.759 81.3 -17.4 -71.2 -29.0 86.3 58.2 4.5 52 50 A R - 0 0 83 -7,-0.1 2,-0.3 65,-0.1 -1,-0.2 -0.962 63.9-154.8-169.3 168.0 84.7 61.6 5.3 53 51 A Y - 0 0 73 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.984 34.0 -83.4-156.6 158.9 82.0 63.2 7.3 54 52 A Y - 0 0 4 -11,-3.0 2,-0.7 -2,-0.3 3,-0.1 -0.533 33.9-160.6 -71.1 126.2 79.7 66.2 7.5 55 53 A Q > - 0 0 61 -2,-0.3 3,-1.8 1,-0.1 4,-0.3 -0.893 6.3-172.9-113.4 94.7 81.4 69.2 9.0 56 54 A R G > S+ 0 0 48 -2,-0.7 3,-1.5 1,-0.3 6,-0.2 0.784 79.4 69.0 -62.2 -30.5 78.6 71.5 10.1 57 55 A Q G 3 S+ 0 0 144 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.674 97.2 53.5 -59.1 -22.5 81.1 74.3 11.1 58 56 A L G < S+ 0 0 97 -3,-1.8 2,-0.6 1,-0.0 -1,-0.3 0.514 91.7 88.6 -91.3 -6.3 81.9 74.8 7.3 59 57 A S X - 0 0 11 -3,-1.5 3,-0.7 -4,-0.3 -36,-0.1 -0.849 50.8-171.3-105.9 116.0 78.3 75.3 6.3 60 58 A S T 3 S+ 0 0 107 -36,-2.1 -1,-0.1 -2,-0.6 -4,-0.0 0.641 91.3 53.8 -70.9 -17.6 76.7 78.8 6.3 61 59 A T T 3 S+ 0 0 29 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.1 0.457 80.5 119.1-100.5 -1.7 73.3 77.3 5.6 62 60 A Y < - 0 0 56 -3,-0.7 2,-0.4 -6,-0.2 23,-0.2 -0.401 42.5-170.3 -62.3 135.2 73.3 74.8 8.5 63 61 A R E -H 84 0A 151 21,-2.3 21,-2.5 -2,-0.1 2,-0.4 -0.997 16.7-134.9-131.2 130.3 70.6 75.3 11.1 64 62 A D E -H 83 0A 61 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.665 9.8-165.5 -86.4 130.0 70.5 73.5 14.4 65 63 A L E - 0 0 76 17,-2.0 18,-0.2 -2,-0.4 -1,-0.1 0.478 31.9-135.6 -89.5 -4.9 67.2 72.0 15.5 66 64 A R E + 0 0 202 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.897 65.4 114.5 51.8 49.1 68.5 71.6 19.1 67 65 A K E - 0 0 114 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.983 59.9-133.4-151.1 133.7 67.1 68.1 19.4 68 66 A G E -H 81 0A 50 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.335 22.1-169.8 -79.4 166.3 68.7 64.7 19.7 69 67 A V E -H 80 0A 12 11,-1.7 11,-3.1 -2,-0.1 2,-0.4 -0.971 8.3-168.1-159.5 149.1 67.7 61.7 17.6 70 68 A Y E -H 79 0A 103 -2,-0.3 9,-0.2 9,-0.3 34,-0.0 -0.996 1.2-173.0-144.8 130.7 68.3 57.9 17.6 71 69 A V E -H 78 0A 7 7,-2.1 7,-1.7 -2,-0.4 2,-0.5 -0.966 3.4-167.8-129.7 117.7 67.6 55.2 15.0 72 70 A P E -H 77 0A 49 0, 0.0 5,-0.3 0, 0.0 2,-0.1 -0.902 10.2-173.1 -99.9 130.5 68.1 51.5 15.6 73 71 A Y - 0 0 61 3,-3.0 -36,-0.0 -2,-0.5 37,-0.0 -0.072 50.4 -68.9 -99.3-157.5 67.9 49.3 12.5 74 72 A T S S- 0 0 108 1,-0.1 3,-0.1 -2,-0.1 0, 0.0 0.905 125.7 -0.3 -62.0 -40.0 68.0 45.4 12.3 75 73 A Q S S+ 0 0 166 34,-0.1 2,-0.2 1,-0.1 35,-0.1 0.755 126.5 37.4-121.9 -47.2 71.6 45.2 13.4 76 74 A G - 0 0 8 34,-0.1 -3,-3.0 31,-0.0 2,-0.3 -0.505 56.4-164.6-109.6 178.3 73.2 48.6 14.1 77 75 A K E -HI 72 108A 90 31,-1.9 31,-2.5 -5,-0.3 2,-0.3 -0.980 3.0-167.0-158.5 155.8 72.2 51.9 15.5 78 76 A W E -HI 71 107A 1 -7,-1.7 -7,-2.1 -2,-0.3 2,-0.3 -0.960 6.4-155.9-140.3 159.1 73.3 55.6 15.7 79 77 A E E +HI 70 106A 91 27,-2.8 26,-2.1 -2,-0.3 27,-1.7 -0.955 27.8 145.4-129.6 157.1 72.4 58.6 17.6 80 78 A G E -HI 69 104A 5 -11,-3.1 -11,-1.7 -2,-0.3 2,-0.5 -0.908 43.9 -74.2-166.8-166.2 72.9 62.2 16.6 81 79 A E E -HI 68 103A 83 22,-2.2 22,-3.1 -2,-0.3 -13,-0.2 -0.947 39.3-131.9-120.9 123.2 71.9 65.8 16.4 82 80 A L E + I 0 102A 2 -15,-2.9 -17,-2.0 -2,-0.5 -16,-0.5 -0.494 41.6 133.7 -76.9 142.2 69.0 67.1 14.3 83 81 A G E -HI 64 101A 1 18,-1.6 18,-3.0 -19,-0.3 2,-0.3 -0.922 43.0-112.3-161.3-175.9 69.4 70.1 12.0 84 82 A T E +HI 63 100A 17 -21,-2.5 -21,-2.3 -2,-0.3 2,-0.3 -0.935 33.2 158.3-126.0 155.1 68.6 71.3 8.5 85 83 A D E - I 0 99A 0 14,-1.8 14,-2.4 -2,-0.3 2,-0.3 -0.970 46.2 -79.5-161.8 168.1 70.8 72.1 5.5 86 84 A L E - I 0 98A 50 -2,-0.3 -63,-2.3 12,-0.2 2,-0.4 -0.575 49.5-174.0 -75.1 134.9 70.8 72.5 1.7 87 85 A V E +DI 22 97A 1 10,-2.9 10,-2.6 -2,-0.3 2,-0.3 -0.977 10.6 171.3-132.8 141.2 71.1 69.1 -0.1 88 86 A S E -D 21 0A 28 -67,-2.0 -67,-2.7 -2,-0.4 8,-0.1 -0.951 28.9-133.6-140.5 169.8 71.4 68.1 -3.7 89 87 A I > - 0 0 9 4,-0.5 3,-1.8 6,-0.5 -69,-0.2 -0.929 13.7-155.6-123.1 101.0 72.1 64.9 -5.7 90 88 A P T 3 S+ 0 0 59 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.843 98.0 37.5 -46.8 -44.5 74.8 65.6 -8.4 91 89 A H T 3 S+ 0 0 97 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.373 114.4 70.7-104.4 51.3 73.5 62.7 -10.6 92 90 A G S < S- 0 0 7 -3,-1.8 76,-0.0 -2,-0.2 -89,-0.0 -0.607 101.8 -34.2-139.1-161.7 69.9 63.4 -9.7 93 91 A P - 0 0 22 0, 0.0 2,-2.3 0, 0.0 -4,-0.5 -0.316 66.4-104.4 -65.9 152.2 67.5 66.2 -10.6 94 92 A N S S+ 0 0 170 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.440 83.5 103.9 -78.7 69.8 68.9 69.7 -11.0 95 93 A V - 0 0 43 -2,-2.3 -6,-0.5 -6,-0.2 2,-0.4 -0.967 56.7-144.9-147.1 161.0 67.6 71.0 -7.7 96 94 A T - 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