==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/IMMUNE SYSTEM 23-JAN-13 3ZKM . COMPND 2 MOLECULE: BETA-SECRETASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.W.BANNER,A.KUGLSTATTER,J.BENZ,M.STIHLE,A.RUF . 1616 8 13 12 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 68091.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1063 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 3.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 594 36.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 18 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.1 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 . 156 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 145 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 7 2 0 0 0 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 4 6 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 . 14 16 22 7 15 26 3 1 2 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 10 0 10 4 2 0 0 0 0 0 0 2 2 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 14 A N 0 0 145 0, 0.0 3,-0.5 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 91.3 -18.0 15.4 145.4 2 15 A F > + 0 0 62 1,-0.2 3,-0.9 2,-0.2 4,-0.4 0.759 360.0 65.3 -73.0 -27.5 -14.9 14.6 143.4 3 16 A L G > S+ 0 0 108 1,-0.3 3,-1.0 2,-0.2 -1,-0.2 0.824 96.2 58.0 -65.0 -32.7 -16.5 12.4 140.8 4 17 A A G 3 S+ 0 0 41 -3,-0.5 -1,-0.3 1,-0.2 -2,-0.2 0.718 100.4 58.7 -67.6 -21.8 -18.5 15.3 139.4 5 18 A M G X S+ 0 0 2 -3,-0.9 3,-1.8 -4,-0.4 161,-0.6 0.570 77.6 115.1 -85.1 -10.9 -15.2 17.1 138.8 6 19 A V T < S+ 0 0 26 -3,-1.0 159,-0.1 -4,-0.4 -3,-0.0 -0.392 88.0 5.9 -59.8 130.5 -14.0 14.3 136.5 7 20 A D T 3 S+ 0 0 105 1,-0.1 -1,-0.3 149,-0.1 158,-0.2 0.680 83.1 135.0 67.1 23.5 -13.7 15.8 132.9 8 21 A N < + 0 0 7 -3,-1.8 12,-0.6 84,-0.1 2,-0.3 0.493 54.4 79.9 -77.5 -2.0 -14.4 19.4 133.9 9 22 A L E -AB 19 164A 4 155,-2.6 155,-1.4 -4,-0.1 2,-0.3 -0.817 56.4-174.5-104.2 149.0 -11.4 20.6 131.7 10 23 A Q E +A 18 0A 95 8,-2.0 8,-2.4 -2,-0.3 2,-0.2 -0.839 41.3 56.3-125.4 166.8 -11.4 21.1 127.9 11 24 A G E -A 17 0A 17 -2,-0.3 2,-0.3 6,-0.2 6,-0.2 -0.640 68.0 -97.3 112.3-169.7 -8.5 22.0 125.7 12 25 A D E > -A 16 0A 58 4,-1.1 4,-1.5 -2,-0.2 3,-0.4 -0.867 34.6 -96.9-145.0 173.3 -5.1 20.7 125.0 13 26 A S T 4 S+ 0 0 15 -2,-0.3 313,-0.2 1,-0.2 4,-0.1 0.829 111.3 67.5 -60.2 -38.8 -1.5 21.3 126.0 14 27 A G T 4 S+ 0 0 25 1,-0.2 -1,-0.2 2,-0.1 210,-0.1 0.831 123.2 7.1 -63.4 -38.7 -0.7 23.5 123.0 15 28 A R T 4 S- 0 0 137 -3,-0.4 102,-0.3 1,-0.2 103,-0.2 0.375 120.9 -76.4-128.0 3.1 -3.0 26.4 124.0 16 29 A G E < -A 12 0A 10 -4,-1.5 -4,-1.1 100,-0.1 2,-0.5 -0.084 26.6-103.7 117.4 145.6 -4.2 25.5 127.5 17 30 A Y E -A 11 0A 3 17,-0.3 17,-3.0 204,-0.3 2,-0.3 -0.888 47.6-169.2 -97.9 132.7 -6.6 23.4 129.6 18 31 A Y E -AC 10 33A 22 -8,-2.4 -8,-2.0 -2,-0.5 2,-0.4 -0.945 20.2-144.5-135.4 153.4 -9.5 25.5 130.8 19 32 A L E -AC 9 32A 1 13,-2.6 13,-2.8 -2,-0.3 2,-0.3 -0.928 23.3-124.0-115.0 130.6 -12.3 25.3 133.2 20 33 A E E - C 0 31A 57 -12,-0.6 72,-0.4 -2,-0.4 2,-0.3 -0.566 34.8-178.6 -73.4 137.1 -15.8 26.9 132.6 21 34 A M E - C 0 30A 0 9,-2.3 9,-3.0 -2,-0.3 2,-0.5 -0.994 24.4-141.7-138.6 146.2 -16.9 29.3 135.3 22 35 A L E -DC 89 29A 43 67,-3.2 67,-3.0 -2,-0.3 2,-0.4 -0.934 25.4-169.4-108.5 126.2 -20.0 31.4 135.9 23 36 A I E > -DC 88 28A 0 5,-2.9 5,-3.1 -2,-0.5 65,-0.2 -0.954 38.2 -12.5-124.3 134.0 -19.3 34.9 137.3 24 37 A G T 5S- 0 0 9 63,-3.2 36,-0.1 -2,-0.4 62,-0.1 -0.088 90.1 -32.7 79.6-172.3 -21.6 37.6 138.8 25 38 A T T 5S+ 0 0 55 1,-0.2 36,-3.0 2,-0.1 37,-0.2 -0.982 134.0 22.2-137.4 114.1 -25.4 38.1 138.9 26 39 A P T 5S- 0 0 82 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.677 120.0-102.4 -71.1 163.7 -26.9 37.2 136.6 27 40 A P T 5 - 0 0 86 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.275 29.0-158.0 -65.3 132.9 -24.1 34.7 135.7 28 41 A Q E < -C 23 0A 13 -5,-3.1 -5,-2.9 -2,-0.0 2,-0.5 -0.949 20.1-134.1-101.2 130.4 -21.7 35.5 132.9 29 42 A K E +C 22 0A 113 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.720 29.9 173.3 -90.9 127.0 -20.0 32.3 131.5 30 43 A L E -C 21 0A 0 -9,-3.0 -9,-2.3 -2,-0.5 2,-0.5 -0.808 31.0-126.8-126.5 168.0 -16.3 32.4 130.9 31 44 A Q E -C 20 0A 33 -2,-0.3 88,-3.1 -11,-0.2 89,-0.7 -0.976 30.5-158.1-120.6 119.7 -13.6 29.9 129.9 32 45 A I E -Ce 19 120A 0 -13,-2.8 -13,-2.6 -2,-0.5 89,-0.3 -0.866 13.0-132.2-118.4 119.4 -10.7 29.9 132.3 33 46 A L E -Ce 18 121A 13 87,-3.2 89,-2.9 -2,-0.5 2,-0.7 -0.357 22.6-131.3 -62.1 132.7 -7.1 28.7 131.8 34 47 A V E + e 0 122A 1 -17,-3.0 2,-0.5 87,-0.2 -17,-0.3 -0.779 33.2 176.9 -86.1 115.8 -5.8 26.5 134.6 35 48 A D E > + e 0 123A 9 87,-2.3 89,-2.7 -2,-0.7 3,-1.0 -0.873 25.4 177.1-130.0 102.4 -2.3 27.9 135.6 36 49 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.4 1,-0.2 90,-0.1 0.462 80.2 70.9 -77.7 0.4 -0.3 26.4 138.5 37 50 A G T 3 S+ 0 0 11 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.275 100.3 35.8-100.0 9.8 2.5 28.9 137.7 38 51 A S < - 0 0 9 -3,-1.0 87,-3.0 84,-0.2 86,-0.2 -0.909 63.0-140.1-151.4 178.4 0.8 32.2 138.9 39 52 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.207 63.5 97.5-136.4 16.0 -1.5 33.3 141.6 40 53 A N - 0 0 6 98,-0.1 83,-1.5 90,-0.1 2,-0.6 -0.891 56.0-146.9-110.4 139.8 -4.0 35.8 140.2 41 54 A F E +F 122 0A 11 -2,-0.4 62,-1.9 81,-0.2 2,-0.3 -0.931 36.7 162.4 -97.7 115.0 -7.6 35.2 139.0 42 55 A A E -Fg 121 103A 0 79,-2.0 79,-2.6 -2,-0.6 2,-0.3 -0.995 19.8-168.4-141.2 144.2 -8.2 37.5 136.0 43 56 A V E -Fg 120 104A 0 60,-2.9 62,-3.3 -2,-0.3 77,-0.2 -0.936 37.9 -93.1-129.7 151.0 -10.6 37.8 133.2 44 57 A A E - g 0 105A 1 75,-2.8 11,-3.2 -2,-0.3 62,-0.1 -0.434 36.9-176.4 -57.9 133.0 -10.9 39.8 130.0 45 58 A G + 0 0 19 60,-2.7 12,-0.2 9,-0.2 61,-0.2 0.343 65.9 31.7-116.7 -0.7 -12.9 42.9 130.9 46 59 A T S S- 0 0 54 59,-0.5 9,-0.1 7,-0.1 -1,-0.1 -0.938 100.4 -72.7-145.8 164.9 -13.0 44.4 127.5 47 60 A P - 0 0 91 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.230 46.7-178.6 -57.6 151.2 -13.1 43.0 123.9 48 61 A H > - 0 0 63 3,-0.4 3,-1.7 -4,-0.1 -4,-0.0 -0.980 38.3-115.3-147.6 147.8 -10.0 41.5 122.4 49 62 A S T 3 S+ 0 0 109 -2,-0.3 64,-0.1 1,-0.3 -1,-0.0 0.777 113.7 45.8 -46.3 -34.6 -9.2 40.1 118.9 50 63 A Y T 3 S+ 0 0 112 62,-0.2 2,-0.3 64,-0.1 -1,-0.3 0.159 102.7 70.8-108.0 19.1 -8.6 36.6 120.4 51 64 A I < - 0 0 18 -3,-1.7 -3,-0.4 1,-0.1 3,-0.1 -0.964 58.9-154.7-132.6 149.6 -11.5 36.2 122.7 52 65 A D S S+ 0 0 145 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.706 79.6 9.1 -91.0 -28.3 -15.3 35.7 122.0 53 66 A T - 0 0 61 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.961 60.5-163.1-151.3 165.3 -16.5 37.2 125.2 54 67 A Y - 0 0 79 -2,-0.3 2,-0.6 -9,-0.1 -9,-0.2 -0.883 35.0 -89.1-144.9 171.5 -15.5 39.1 128.3 55 68 A F - 0 0 1 -11,-3.2 2,-0.7 -2,-0.3 -12,-0.1 -0.808 32.5-158.3 -92.6 121.7 -16.7 39.9 131.7 56 69 A D > - 0 0 39 -2,-0.6 3,-1.2 1,-0.1 4,-0.3 -0.889 4.0-167.2-101.0 107.4 -18.8 43.0 131.9 57 70 A T G > S+ 0 0 40 -2,-0.7 3,-1.4 1,-0.2 6,-0.3 0.802 83.5 63.4 -61.9 -34.0 -18.8 44.4 135.5 58 71 A E G 3 S+ 0 0 176 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.656 100.1 54.5 -71.6 -13.3 -21.7 46.8 134.9 59 72 A R G < S+ 0 0 141 -3,-1.2 2,-0.6 -33,-0.0 -1,-0.3 0.488 92.5 83.8 -95.6 -5.7 -24.0 43.9 134.1 60 73 A S X - 0 0 10 -3,-1.4 3,-0.8 -4,-0.3 -36,-0.1 -0.883 59.1-163.2-101.8 122.6 -23.3 42.1 137.5 61 74 A S T 3 S+ 0 0 97 -36,-3.0 -1,-0.1 -2,-0.6 -4,-0.0 0.674 89.7 51.2 -75.4 -16.5 -25.3 43.3 140.5 62 75 A T T 3 S+ 0 0 51 -37,-0.2 -1,-0.2 25,-0.1 2,-0.2 0.436 81.6 115.0-101.7 -0.5 -22.9 41.6 143.0 63 76 A Y < - 0 0 46 -3,-0.8 2,-0.4 -6,-0.3 23,-0.2 -0.501 42.9-170.8 -74.4 138.0 -19.6 43.0 141.6 64 77 A R E -H 85 0A 129 21,-2.6 21,-2.0 -2,-0.2 2,-0.2 -0.983 19.4-132.6-131.1 128.1 -17.7 45.4 143.9 65 78 A S E -H 84 0A 71 -2,-0.4 19,-0.3 19,-0.2 17,-0.0 -0.498 7.4-154.8 -70.8 135.0 -14.6 47.5 143.0 66 79 A K E - 0 0 66 17,-2.7 18,-0.2 2,-0.3 -1,-0.1 0.516 40.3-114.5 -89.4 -2.8 -11.8 47.2 145.5 67 80 A G E S+ 0 0 67 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.582 81.3 75.2 87.3 10.5 -10.4 50.6 144.5 68 81 A F E -H 83 0A 82 15,-0.5 15,-2.1 2,-0.0 -2,-0.3 -0.964 63.0-133.4-148.1 166.8 -7.0 49.7 143.0 69 82 A D E -H 82 0A 88 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.407 15.9-154.1-109.7-173.8 -5.5 48.2 139.8 70 83 A V E -H 81 0A 5 11,-2.0 11,-2.5 -2,-0.1 2,-0.4 -0.973 7.8-155.6-162.2 145.0 -2.9 45.5 139.2 71 84 A T E -H 80 0A 75 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.997 12.2-167.5-128.5 136.9 -0.4 44.5 136.6 72 85 A V E -H 79 0A 9 7,-2.5 7,-1.9 -2,-0.4 2,-0.5 -0.985 2.4-163.1-124.8 129.2 0.9 40.9 136.2 73 86 A K E -H 78 0A 173 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.974 5.8-171.3-114.8 132.3 3.9 39.9 134.1 74 87 A Y - 0 0 48 3,-2.8 3,-0.2 -2,-0.5 -36,-0.0 -0.553 50.1 -86.5-106.4 174.2 4.6 36.2 133.1 75 88 A T S S+ 0 0 105 1,-0.3 2,-0.4 -2,-0.2 -1,-0.0 0.909 125.4 13.3 -53.8 -42.7 7.7 34.8 131.4 76 89 A Q S S+ 0 0 168 34,-0.0 -1,-0.3 35,-0.0 34,-0.0 -0.997 123.5 22.3-129.6 137.5 6.0 35.9 128.2 77 90 A G - 0 0 11 -2,-0.4 -3,-2.8 -3,-0.2 2,-0.3 0.034 56.1-159.4 97.2 154.6 2.9 38.2 128.2 78 91 A S E -HI 73 109A 31 31,-2.0 31,-2.3 -5,-0.2 2,-0.3 -0.973 4.1-168.0-160.4 161.1 1.5 40.7 130.6 79 92 A W E -HI 72 108A 1 -7,-1.9 -7,-2.5 -2,-0.3 2,-0.4 -0.984 11.9-148.6-153.0 161.6 -1.7 42.5 131.5 80 93 A T E +HI 71 107A 23 27,-2.3 26,-1.9 -2,-0.3 27,-1.7 -0.984 30.4 152.0-130.4 140.2 -3.1 45.3 133.5 81 94 A G E -HI 70 105A 0 -11,-2.5 -11,-2.0 -2,-0.4 24,-0.3 -0.941 42.2 -92.1-155.0 175.2 -6.6 45.4 135.0 82 95 A F E -HI 69 104A 112 22,-2.1 22,-2.5 -2,-0.3 2,-0.5 -0.648 37.2-131.2 -93.6 156.7 -8.9 46.6 137.8 83 96 A V E +HI 68 103A 0 -15,-2.1 -17,-2.7 -2,-0.2 -15,-0.5 -0.933 42.4 129.0-113.0 125.9 -9.4 44.7 140.9 84 97 A G E -HI 65 102A 0 18,-2.9 18,-2.8 -2,-0.5 2,-0.3 -0.703 44.4-107.6-142.3-156.6 -12.8 43.9 142.5 85 98 A E E +HI 64 101A 38 -21,-2.0 -21,-2.6 16,-0.3 2,-0.3 -0.990 32.9 159.1-140.1 150.5 -14.7 41.0 143.9 86 99 A D E - I 0 100A 1 14,-1.7 14,-2.0 -2,-0.3 2,-0.3 -0.970 42.5 -83.6-159.1 170.3 -17.7 39.0 142.7 87 100 A L E - I 0 99A 51 -2,-0.3 -63,-3.2 12,-0.2 2,-0.4 -0.610 40.1-166.8 -84.0 136.8 -19.5 35.7 143.1 88 101 A V E -DI 23 98A 1 10,-2.4 10,-1.9 -2,-0.3 2,-0.4 -0.978 9.3-166.1-126.7 137.1 -18.3 32.7 141.1 89 102 A T E -D 22 0A 33 -67,-3.0 -67,-3.2 -2,-0.4 6,-0.1 -0.984 10.8-153.7-116.0 134.0 -20.0 29.3 140.5 90 103 A I E > - I 0 94A 0 4,-1.2 4,-1.7 -2,-0.4 3,-0.4 -0.925 9.4-162.5-101.5 105.1 -18.0 26.4 139.0 91 104 A P T 4 S+ 0 0 38 0, 0.0 2,-1.3 0, 0.0 -1,-0.2 0.907 85.9 51.8 -58.2 -45.2 -20.8 24.4 137.3 92 105 A K T 4 S+ 0 0 91 -72,-0.4 -84,-0.1 -84,-0.1 -72,-0.0 -0.597 129.7 9.3 -89.3 72.2 -18.6 21.2 137.1 93 106 A G T 4 S+ 0 0 23 -2,-1.3 2,-0.5 -3,-0.4 -89,-0.1 -0.311 124.7 33.7 161.2 -68.4 -17.6 21.2 140.8 94 107 A F E < - I 0 90A 30 -4,-1.7 -4,-1.2 1,-0.1 -2,-0.1 -0.927 44.1-177.0-129.2 107.3 -19.4 23.6 143.2 95 108 A N E S+ 0 0 140 -2,-0.5 2,-0.3 -6,-0.1 -1,-0.1 0.586 70.2 81.4 -77.5 -13.6 -23.0 24.6 142.7 96 109 A T E S- 0 0 116 -6,-0.1 -6,-0.4 1,-0.0 2,-0.3 -0.687 85.0-123.0 -84.6 149.5 -22.9 27.0 145.6 97 110 A S E - 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