==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 06-MAY-11 3RVI . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.A.SICKMIER . 369 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16445.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 249 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 109 29.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 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 . 44 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 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 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 1 2 1 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 5 2 2 3 4 1 0 0 0 0 1 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 -1 A F >> 0 0 96 0, 0.0 3,-1.9 0, 0.0 4,-0.7 0.000 360.0 360.0 360.0 9.7 66.0 61.7 -16.3 2 0 A V G >4 + 0 0 129 1,-0.3 3,-0.7 2,-0.2 170,-0.0 0.802 360.0 69.2 -49.7 -32.8 69.4 60.7 -17.9 3 1 A E G 34 S+ 0 0 109 1,-0.2 -1,-0.3 3,-0.0 89,-0.0 0.880 103.4 40.4 -46.9 -45.7 70.9 62.9 -15.2 4 2 A M G X4 S+ 0 0 4 -3,-1.9 3,-1.1 164,-0.1 162,-0.7 0.485 86.8 114.9 -93.8 -7.0 69.9 60.4 -12.5 5 3 A V T << S+ 0 0 53 -4,-0.7 160,-0.1 -3,-0.7 -3,-0.0 -0.448 84.5 8.8 -69.3 135.9 70.7 57.1 -14.2 6 4 A D T 3 S+ 0 0 85 -2,-0.1 -1,-0.2 149,-0.1 159,-0.2 0.716 84.4 134.5 71.1 25.9 73.5 55.0 -12.7 7 5 A N < + 0 0 19 -3,-1.1 12,-0.5 84,-0.1 2,-0.4 0.293 45.8 87.5 -90.8 9.1 73.7 57.2 -9.6 8 6 A L E +AB 18 164A 0 156,-2.0 156,-1.2 10,-0.1 2,-0.3 -0.903 50.9 172.2-111.4 139.6 73.8 54.3 -7.1 9 7 A R E +AB 17 163A 108 8,-2.1 8,-3.0 -2,-0.4 2,-0.3 -0.870 8.2 135.6-135.5 169.3 77.0 52.5 -6.0 10 8 A G E - B 0 162A 0 152,-1.0 152,-3.4 -2,-0.3 2,-0.3 -0.908 43.8 -95.3 166.8 168.8 78.0 49.9 -3.4 11 9 A K E > - B 0 161A 78 4,-0.4 3,-1.4 -2,-0.3 150,-0.2 -0.719 58.5 -78.7-104.4 162.6 79.9 46.7 -2.6 12 10 A S T 3 S+ 0 0 31 148,-1.5 3,-0.2 -2,-0.3 149,-0.0 0.684 118.6 4.6 -24.8 -67.4 78.5 43.2 -2.6 13 11 A G T 3 S+ 0 0 36 1,-0.1 -1,-0.3 3,-0.0 211,-0.1 0.234 106.8 88.6-116.2 14.1 76.6 43.0 0.7 14 12 A Q S < S- 0 0 41 -3,-1.4 -3,-0.2 1,-0.3 -1,-0.1 -0.226 90.5-105.0-110.8 43.4 76.8 46.5 2.1 15 13 A G - 0 0 23 -3,-0.2 2,-0.4 -5,-0.1 -4,-0.4 0.203 37.7 -72.9 68.1 173.6 73.7 48.3 0.6 16 14 A Y - 0 0 10 17,-0.4 17,-3.6 205,-0.4 2,-0.3 -0.914 47.1-166.3-107.5 136.1 73.3 50.8 -2.2 17 15 A Y E -AC 9 32A 28 -8,-3.0 -8,-2.1 -2,-0.4 2,-0.3 -0.865 9.6-154.0-123.0 157.7 74.3 54.5 -1.7 18 16 A V E -AC 8 31A 3 13,-2.7 13,-3.2 -2,-0.3 2,-0.3 -0.901 29.6-105.8-123.3 151.7 73.7 57.8 -3.4 19 17 A E E + C 0 30A 65 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.639 45.4 172.8 -78.5 134.6 75.8 61.0 -3.4 20 18 A M E - C 0 29A 0 9,-2.9 9,-3.0 -2,-0.3 2,-0.3 -0.948 23.5-143.2-135.9 157.4 74.3 63.8 -1.3 21 19 A T E -DC 88 28A 20 67,-2.5 67,-2.0 -2,-0.3 2,-0.3 -0.928 14.9-170.6-117.3 152.9 75.4 67.2 -0.1 22 20 A V E > -DC 87 27A 1 5,-1.2 5,-1.9 -2,-0.3 65,-0.2 -0.997 45.1 -0.0-143.7 131.7 74.6 68.8 3.3 23 21 A G T 5S- 0 0 5 63,-2.1 4,-0.1 -2,-0.3 36,-0.1 -0.056 89.6 -41.9 86.2 176.0 75.1 72.3 4.6 24 22 A S T 5S+ 0 0 27 1,-0.2 36,-2.2 2,-0.1 37,-0.3 -0.986 132.2 29.3-131.2 120.5 76.5 75.6 3.1 25 23 A P T 5S- 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.624 121.0-103.4 -64.0 154.9 78.9 75.4 1.5 26 24 A P T 5 - 0 0 87 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.191 29.7-153.1 -55.8 133.9 77.8 71.9 0.5 27 25 A Q E < -C 22 0A 27 -5,-1.9 -5,-1.2 -4,-0.1 2,-0.3 -0.962 18.0-131.9-109.8 119.1 79.6 68.9 2.2 28 26 A T E +C 21 0A 54 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.507 32.4 168.3 -76.8 130.2 79.6 65.7 0.1 29 27 A L E -C 20 0A 2 -9,-3.0 -9,-2.9 -2,-0.3 2,-0.6 -0.991 35.2-127.0-138.5 146.8 78.5 62.4 1.7 30 28 A N E -C 19 0A 14 -2,-0.3 88,-2.9 -11,-0.2 89,-1.0 -0.868 34.5-164.1 -91.7 121.6 77.7 59.0 0.4 31 29 A I E -Ce 18 119A 0 -13,-3.2 -13,-2.7 -2,-0.6 89,-0.3 -0.936 17.7-121.6-124.4 122.2 74.3 58.0 1.8 32 30 A L E -Ce 17 120A 23 87,-2.7 89,-3.8 -2,-0.5 2,-0.8 -0.301 22.1-131.4 -60.3 131.4 72.7 54.6 2.0 33 31 A V E + e 0 121A 1 -17,-3.6 2,-0.5 87,-0.2 -17,-0.4 -0.783 35.3 171.9 -89.5 109.7 69.3 54.2 0.2 34 32 A D E > + e 0 122A 19 87,-2.2 89,-2.8 -2,-0.8 3,-0.9 -0.904 25.5 177.4-131.5 105.0 67.0 52.5 2.7 35 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.458 81.9 67.8 -83.6 0.0 63.2 52.1 2.0 36 34 A G T 3 S+ 0 0 14 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.273 101.3 45.0-101.9 8.2 62.9 50.2 5.4 37 35 A S < - 0 0 28 -3,-0.9 87,-2.9 84,-0.2 86,-0.2 -0.912 62.4-149.8-143.0 170.7 63.7 53.1 7.6 38 36 A S + 0 0 1 90,-0.4 2,-0.3 -2,-0.3 100,-0.3 0.377 60.4 98.7-127.3 -0.8 62.6 56.8 7.8 39 37 A N - 0 0 10 89,-0.2 83,-2.0 98,-0.1 2,-0.8 -0.712 59.1-144.1 -95.3 142.9 65.5 58.7 9.3 40 38 A F E +F 121 0A 6 -2,-0.3 62,-2.6 81,-0.2 2,-0.4 -0.908 38.2 168.7 -98.1 104.4 68.1 60.8 7.5 41 39 A A E +Fg 120 102A 0 79,-2.0 79,-3.1 -2,-0.8 2,-0.3 -0.970 11.8 178.6-127.3 134.2 71.2 60.1 9.7 42 40 A V E -Fg 119 103A 0 60,-2.6 62,-3.1 -2,-0.4 77,-0.3 -0.968 36.6 -98.7-135.3 148.3 74.9 60.8 9.1 43 41 A G E + g 0 104A 1 75,-3.0 11,-3.5 -2,-0.3 62,-0.1 -0.404 36.4 173.4 -59.0 135.9 78.2 60.4 10.8 44 42 A A + 0 0 15 60,-1.9 12,-0.2 9,-0.3 -1,-0.1 0.183 58.1 60.1-133.0 11.9 79.2 63.7 12.5 45 43 A A S S- 0 0 35 59,-0.2 2,-2.5 7,-0.1 5,-0.1 -0.959 96.0 -94.4-141.8 154.4 82.3 62.6 14.4 46 44 A P + 0 0 94 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.292 49.2 176.7 -75.8 61.3 85.7 61.1 13.2 47 45 A H > - 0 0 60 -2,-2.5 3,-1.5 1,-0.1 59,-0.0 -0.392 39.0-120.1 -60.0 137.4 84.8 57.4 13.6 48 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.806 110.0 54.5 -54.1 -32.7 87.8 55.3 12.4 49 47 A F T 3 S+ 0 0 76 64,-0.1 65,-0.4 62,-0.0 2,-0.2 0.692 89.0 98.4 -74.4 -21.2 85.8 53.6 9.7 50 48 A L < - 0 0 22 -3,-1.5 3,-0.1 1,-0.1 68,-0.1 -0.499 55.4-160.2 -81.6 135.4 84.5 56.8 8.1 51 49 A H S S- 0 0 119 -2,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.787 83.4 -15.0 -70.8 -32.1 85.9 58.4 4.9 52 50 A R - 0 0 87 65,-0.1 2,-0.3 -22,-0.1 -1,-0.2 -0.942 64.4-154.6-161.0 173.6 84.2 61.6 5.9 53 51 A Y - 0 0 71 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.984 35.2 -82.9-158.0 160.1 81.6 63.1 8.2 54 52 A Y - 0 0 2 -11,-3.5 2,-0.8 -2,-0.3 -31,-0.1 -0.536 35.4-160.0 -68.5 119.3 79.1 65.9 8.7 55 53 A Q > - 0 0 61 -2,-0.4 3,-1.6 1,-0.2 4,-0.2 -0.831 9.0-176.6-106.6 94.3 80.9 69.0 10.1 56 54 A R G > S+ 0 0 46 -2,-0.8 3,-1.5 1,-0.3 6,-0.2 0.795 78.2 65.0 -59.9 -34.0 78.1 71.2 11.6 57 55 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.720 99.3 56.4 -61.7 -20.9 80.5 74.0 12.6 58 56 A L G < S+ 0 0 96 -3,-1.6 2,-0.6 1,-0.1 -1,-0.3 0.530 89.8 85.6 -88.7 -8.9 81.2 74.5 8.9 59 57 A S X - 0 0 11 -3,-1.5 3,-1.3 -4,-0.2 -36,-0.1 -0.858 52.5-167.4-109.9 115.1 77.6 75.1 7.7 60 58 A S T 3 S+ 0 0 105 -36,-2.2 -1,-0.1 -2,-0.6 -4,-0.0 0.686 91.4 55.2 -68.0 -18.5 76.0 78.6 7.9 61 59 A T T 3 S+ 0 0 33 -37,-0.3 2,-0.3 25,-0.1 -1,-0.2 0.374 79.7 118.7 -99.6 4.7 72.6 77.1 7.3 62 60 A Y < - 0 0 49 -3,-1.3 2,-0.4 -6,-0.2 23,-0.2 -0.538 41.5-171.2 -72.0 131.7 72.7 74.6 10.2 63 61 A R E -H 84 0A 154 21,-2.3 21,-2.3 -2,-0.3 2,-0.2 -0.994 18.1-134.4-125.3 125.4 70.0 75.0 12.9 64 62 A D E -H 83 0A 71 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.563 8.4-162.0 -77.0 137.8 70.2 73.0 16.1 65 63 A L E - 0 0 79 17,-2.1 18,-0.2 -2,-0.2 -1,-0.1 0.429 30.8-132.8 -97.0 -0.9 66.9 71.4 17.2 66 64 A R E + 0 0 217 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.925 67.8 111.3 48.0 57.0 68.2 70.9 20.8 67 65 A K E - 0 0 94 15,-0.4 15,-3.1 2,-0.0 2,-0.2 -0.971 54.1-142.3-160.6 138.4 67.0 67.3 20.9 68 66 A G E -H 81 0A 53 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.631 4.4-152.2-107.1 162.9 68.7 63.9 21.0 69 67 A V E -H 80 0A 5 11,-2.3 11,-2.7 -2,-0.2 2,-0.5 -0.989 5.7-168.7-136.2 126.7 67.9 60.5 19.5 70 68 A Y E -H 79 0A 135 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.978 12.8-174.5-108.9 120.0 68.8 57.0 20.7 71 69 A V E -H 78 0A 15 7,-2.9 7,-2.0 -2,-0.5 2,-0.2 -0.829 2.9-173.0-120.3 89.6 68.2 54.4 18.0 72 70 A P E -H 77 0A 66 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.525 0.7-170.7 -78.2 150.2 68.7 50.8 19.1 73 71 A Y - 0 0 161 3,-2.4 3,-0.1 -2,-0.2 -2,-0.0 -0.840 46.4 -84.2-129.4 169.6 68.5 47.8 16.7 74 72 A T S S+ 0 0 136 -2,-0.3 2,-0.4 1,-0.2 -1,-0.1 0.899 124.0 12.6 -38.5 -62.1 68.5 44.0 17.2 75 73 A Q S S- 0 0 136 34,-0.1 -1,-0.2 -3,-0.1 33,-0.1 -0.983 129.5 -3.4-115.8 133.6 72.3 44.1 17.5 76 74 A G - 0 0 16 -2,-0.4 -3,-2.4 -3,-0.1 2,-0.3 -0.130 64.3-142.5 84.5-179.6 74.0 47.5 17.8 77 75 A K E -HI 72 108A 47 31,-2.5 31,-3.2 -5,-0.2 2,-0.3 -0.980 6.6-137.0-167.6 164.8 72.7 51.1 17.8 78 76 A W E -HI 71 107A 18 -7,-2.0 -7,-2.9 -2,-0.3 2,-0.4 -0.992 13.0-163.8-134.2 147.1 73.3 54.7 16.8 79 77 A E E +HI 70 106A 65 27,-3.5 26,-2.0 -2,-0.3 27,-1.6 -0.959 19.4 167.1-124.2 143.7 72.8 57.9 18.9 80 78 A G E -HI 69 104A 2 -11,-2.7 -11,-2.3 -2,-0.4 2,-0.5 -0.916 36.0-110.3-151.4 174.9 72.5 61.4 17.5 81 79 A E E -HI 68 103A 80 22,-2.2 22,-2.8 -2,-0.3 -13,-0.2 -0.957 36.8-129.3-114.3 127.6 71.8 65.1 17.7 82 80 A L E + I 0 102A 1 -15,-3.1 -17,-2.1 -2,-0.5 -15,-0.4 -0.516 43.7 129.8 -81.5 141.7 68.8 66.5 15.8 83 81 A G E -HI 64 101A 0 18,-1.5 18,-3.5 -19,-0.2 2,-0.3 -0.951 43.0-114.8-167.6 179.8 68.9 69.5 13.5 84 82 A T E +HI 63 100A 20 -21,-2.3 -21,-2.3 -2,-0.3 2,-0.3 -0.924 32.8 154.4-128.9 156.8 68.1 70.8 10.1 85 83 A D E - I 0 99A 0 14,-1.5 14,-1.9 -2,-0.3 2,-0.5 -0.965 50.2 -68.5-167.8 170.4 70.2 72.0 7.1 86 84 A L E - I 0 98A 49 -2,-0.3 -63,-2.1 12,-0.2 2,-0.4 -0.615 50.4-169.6 -76.8 121.3 70.2 72.4 3.3 87 85 A V E +DI 22 97A 1 10,-3.5 10,-2.4 -2,-0.5 2,-0.3 -0.920 8.4 173.4-117.8 138.4 70.2 69.0 1.6 88 86 A S E -DI 21 96A 27 -67,-2.0 -67,-2.5 -2,-0.4 8,-0.1 -0.960 28.1-141.1-141.1 155.8 70.8 68.3 -2.1 89 87 A I > - 0 0 6 6,-0.5 3,-2.3 4,-0.4 -69,-0.2 -0.877 12.7-160.9-120.7 96.3 71.2 65.3 -4.4 90 88 A P T 3 S+ 0 0 54 0, 0.0 -1,-0.2 0, 0.0 -70,-0.1 0.835 94.9 37.9 -43.9 -48.6 73.9 66.2 -7.1 91 89 A H T 3 S+ 0 0 96 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.246 115.0 68.7-100.9 42.8 72.7 63.4 -9.4 92 90 A G S < S- 0 0 5 -3,-2.3 75,-0.1 1,-0.3 -72,-0.0 -0.493 101.5 -31.9-130.3-154.7 69.0 64.0 -8.6 93 91 A P - 0 0 20 0, 0.0 2,-1.9 0, 0.0 -4,-0.4 -0.244 65.9-105.1 -65.9 158.4 66.5 66.8 -9.2 94 92 A N S S+ 0 0 166 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.429 82.9 107.2 -85.3 64.7 67.9 70.4 -9.4 95 93 A V - 0 0 44 -2,-1.9 -6,-0.5 -6,-0.2 2,-0.4 -0.917 54.9-147.5-138.9 162.0 66.6 71.4 -6.0 96 94 A T E - 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