==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-JUL-10 3NSH . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR G.D.PROBST,S.BOWERS,J.M.SEALY,E.BRECHT,N.YAO . 1124 9 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45301.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 770 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 330 29.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 0.6 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 . 4 0.4 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 . 137 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 116 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.2 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 10 0 0 0 3 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 6 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 . 4 15 11 5 8 12 3 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 3 0 6 0 0 0 0 0 0 0 0 2 1 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 S 0 0 54 0, 0.0 173,-0.2 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 57.0 -24.1 23.7 19.6 2 5 A F > - 0 0 134 167,-0.1 3,-1.5 169,-0.1 4,-0.3 0.170 360.0-150.3 167.9 170.4 -24.1 26.6 17.7 3 6 A V G > S+ 0 0 114 1,-0.3 3,-1.1 2,-0.2 171,-0.0 0.731 94.3 71.2 -72.9 -29.5 -23.2 29.0 14.8 4 7 A E G 3 S+ 0 0 121 1,-0.3 -1,-0.3 89,-0.1 -2,-0.0 0.660 102.2 43.5 -57.1 -25.2 -23.6 32.2 16.7 5 8 A M G X S+ 0 0 7 -3,-1.5 3,-1.2 162,-0.0 163,-0.7 0.458 81.7 116.6-105.1 -1.2 -20.5 31.5 18.7 6 9 A V T < S+ 0 0 39 -3,-1.1 161,-0.1 -4,-0.3 -3,-0.0 -0.532 88.9 8.1 -66.2 137.7 -18.3 30.3 16.0 7 10 A D T 3 S+ 0 0 93 -2,-0.2 160,-0.3 149,-0.1 -1,-0.2 0.803 85.4 135.2 64.8 34.5 -15.3 32.8 15.6 8 11 A N < + 0 0 17 -3,-1.2 12,-0.6 84,-0.1 2,-0.4 0.448 51.4 80.7 -92.6 1.5 -16.2 34.8 18.8 9 12 A L E +AB 19 166A 0 157,-2.5 157,-1.6 10,-0.1 2,-0.3 -0.845 51.3 164.9-107.4 148.5 -12.7 34.9 19.9 10 13 A R E +AB 18 165A 127 8,-1.8 8,-2.5 -2,-0.4 2,-0.3 -0.860 7.1 137.7-141.4 175.9 -9.8 37.2 18.9 11 14 A G E -A 17 0A 3 153,-1.2 2,-0.4 -2,-0.3 153,-0.3 -0.977 44.9 -87.3 172.5-174.9 -6.4 38.2 20.2 12 15 A K > - 0 0 98 4,-0.6 3,-2.4 -2,-0.3 4,-0.2 -0.935 59.0 -86.0-115.3 143.2 -2.8 38.9 19.6 13 16 A S T 3 S+ 0 0 47 -2,-0.4 213,-0.0 1,-0.3 146,-0.0 -0.184 114.0 4.8 -46.2 135.1 -0.1 36.2 19.6 14 17 A G T 3 S+ 0 0 32 1,-0.1 -1,-0.3 212,-0.1 212,-0.2 0.408 113.4 87.1 68.4 -2.7 1.1 35.5 23.2 15 18 A Q S < S- 0 0 46 -3,-2.4 -2,-0.1 1,-0.3 -1,-0.1 0.072 93.6-112.2-112.0 19.8 -1.5 37.9 24.8 16 19 A G - 0 0 11 -4,-0.2 -4,-0.6 -5,-0.1 2,-0.4 0.087 29.0 -77.2 81.3 170.7 -4.5 35.5 25.1 17 20 A Y E -A 11 0A 8 17,-0.4 17,-2.8 206,-0.3 2,-0.3 -0.899 43.7-167.0-112.9 142.4 -7.8 35.1 23.5 18 21 A Y E -AC 10 33A 26 -8,-2.5 -8,-1.8 -2,-0.4 2,-0.3 -0.892 10.3-154.9-134.0 157.4 -10.8 37.2 24.4 19 22 A V E -AC 9 32A 2 13,-2.5 13,-3.1 -2,-0.3 2,-0.3 -0.913 31.2-103.8-129.4 155.0 -14.5 37.2 23.8 20 23 A E E + C 0 31A 67 -12,-0.6 72,-0.3 -2,-0.3 2,-0.3 -0.591 45.6 168.5 -85.4 133.2 -16.9 40.2 23.8 21 24 A M E - C 0 30A 1 9,-3.0 9,-2.1 -2,-0.3 2,-0.3 -0.891 22.9-147.4-129.8 171.5 -19.1 40.5 26.9 22 25 A T E -DC 89 29A 19 67,-2.1 67,-2.2 -2,-0.3 2,-0.3 -0.982 12.1-171.0-136.6 141.6 -21.4 43.2 28.3 23 26 A V E > +DC 88 28A 2 5,-2.1 5,-2.8 -2,-0.3 65,-0.2 -0.963 45.6 14.3-126.6 148.5 -21.9 43.9 32.0 24 27 A G T 5S- 0 0 6 63,-2.0 4,-0.1 -2,-0.3 36,-0.1 0.152 87.8 -50.5 83.3 164.2 -24.5 46.3 33.7 25 28 A S T 5S+ 0 0 35 2,-0.1 36,-3.1 1,-0.0 37,-0.2 -0.983 131.2 31.9-118.6 121.1 -27.8 48.1 32.7 26 29 A P T 5S- 0 0 98 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 0.661 121.0-104.8 -59.1 158.7 -27.5 49.7 30.2 27 30 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.392 30.5-155.8 -56.0 123.6 -25.0 47.1 28.8 28 31 A Q E < -C 23 0A 29 -5,-2.8 -5,-2.1 -2,-0.2 2,-0.5 -0.925 16.0-133.3-106.8 130.9 -21.3 48.1 28.8 29 32 A T E +C 22 0A 49 -2,-0.5 2,-0.4 -7,-0.2 -7,-0.2 -0.698 31.3 165.8 -89.2 123.1 -19.1 46.3 26.3 30 33 A L E -C 21 0A 3 -9,-2.1 -9,-3.0 -2,-0.5 2,-0.5 -0.992 36.6-125.7-131.4 142.9 -15.8 44.8 27.4 31 34 A N E -C 20 0A 15 -2,-0.4 88,-2.9 -11,-0.2 89,-0.9 -0.780 33.3-160.3 -76.3 124.7 -13.4 42.4 25.8 32 35 A I E -Ce 19 120A 2 -13,-3.1 -13,-2.5 -2,-0.5 89,-0.3 -0.939 14.7-127.9-120.1 122.0 -12.8 39.6 28.3 33 36 A L E -Ce 18 121A 14 87,-2.9 89,-3.4 -2,-0.5 2,-0.6 -0.443 24.2-130.2 -69.2 137.7 -9.8 37.1 28.2 34 37 A V E + e 0 122A 1 -17,-2.8 2,-0.5 87,-0.2 -17,-0.4 -0.799 32.2 177.7-100.6 116.4 -10.9 33.5 28.4 35 38 A D E > + e 0 123A 7 87,-2.6 89,-3.2 -2,-0.6 3,-1.0 -0.872 27.4 175.7-135.4 99.2 -9.0 31.6 31.1 36 39 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.5 1,-0.2 185,-0.2 0.414 80.3 74.0 -81.6 1.1 -9.4 28.1 32.1 37 40 A G T 3 S+ 0 0 12 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.180 102.1 27.5 -99.2 22.4 -6.5 28.5 34.4 38 41 A S < - 0 0 10 -3,-1.0 87,-3.2 84,-0.1 86,-0.2 -0.953 64.5-136.4-163.7 179.3 -8.3 30.5 37.1 39 42 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.263 63.5 101.5-135.1 13.5 -11.8 31.1 38.5 40 43 A N - 0 0 6 98,-0.1 83,-0.7 89,-0.1 2,-0.6 -0.864 54.2-150.1-105.2 132.4 -12.4 34.8 38.9 41 44 A F E +F 122 0A 7 -2,-0.4 62,-2.2 81,-0.2 2,-0.3 -0.906 36.4 161.5 -91.4 119.1 -14.3 37.0 36.6 42 45 A A E -Fg 121 103A 0 79,-2.1 79,-2.7 -2,-0.6 2,-0.4 -0.993 17.6-167.8-140.4 147.9 -12.6 40.5 37.0 43 46 A V E -Fg 120 104A 0 60,-2.7 62,-3.0 -2,-0.3 77,-0.3 -0.993 37.3 -92.8-141.4 144.2 -12.6 43.7 35.0 44 47 A G E + g 0 105A 0 75,-3.4 11,-2.8 -2,-0.4 62,-0.1 -0.298 43.4 171.6 -38.4 119.9 -10.8 47.0 34.7 45 48 A A + 0 0 11 60,-2.4 12,-0.2 9,-0.2 -1,-0.2 0.096 60.1 35.6-121.5 23.8 -13.0 49.3 36.8 46 49 A A S S- 0 0 27 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.979 98.5 -67.8-167.7 155.1 -10.7 52.3 36.8 47 50 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.063 49.7 169.8 -51.6 147.7 -8.3 54.2 34.5 48 51 A H > - 0 0 52 3,-0.3 3,-1.2 1,-0.1 59,-0.0 -0.949 45.2-115.8-153.9 145.2 -5.1 52.5 33.6 49 52 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.802 117.2 43.9 -46.3 -35.7 -2.4 53.5 31.0 50 53 A F T 3 S+ 0 0 74 -3,-0.0 2,-0.4 62,-0.0 67,-0.3 0.537 94.3 90.7 -96.9 -5.4 -3.2 50.3 29.1 51 54 A L < - 0 0 19 -3,-1.2 -3,-0.3 1,-0.1 3,-0.1 -0.729 47.4-171.3 -90.8 135.6 -7.1 50.3 29.2 52 55 A H S S- 0 0 154 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.649 80.1 -1.1 -95.1 -17.3 -9.2 52.0 26.4 53 56 A R - 0 0 92 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.3 -0.953 68.1-169.8-154.7 173.1 -12.3 51.5 28.5 54 57 A Y - 0 0 72 -2,-0.3 -9,-0.2 -3,-0.1 2,-0.2 -0.970 36.1 -75.0-164.0 167.3 -13.4 50.1 31.8 55 58 A Y - 0 0 2 -11,-2.8 2,-0.6 -2,-0.3 -31,-0.1 -0.482 35.8-160.2 -75.5 131.6 -16.5 49.1 33.9 56 59 A Q > - 0 0 64 -2,-0.2 3,-0.5 1,-0.2 -10,-0.1 -0.908 6.5-173.8-122.0 100.5 -18.3 52.0 35.5 57 60 A R G > S+ 0 0 42 -2,-0.6 3,-1.7 1,-0.3 6,-0.3 0.825 81.6 58.2 -67.9 -34.9 -20.3 50.8 38.3 58 61 A Q G 3 S+ 0 0 148 1,-0.3 -1,-0.3 3,-0.0 5,-0.0 0.826 101.6 59.2 -70.5 -28.0 -22.1 54.0 39.1 59 62 A L G < S+ 0 0 96 -3,-0.5 2,-0.6 1,-0.1 -1,-0.3 0.358 90.2 88.7 -77.1 4.5 -23.4 54.0 35.5 60 63 A S X - 0 0 9 -3,-1.7 3,-1.5 1,-0.1 -36,-0.1 -0.885 59.1-162.2-116.3 114.1 -25.2 50.6 36.0 61 64 A S T 3 S+ 0 0 108 -36,-3.1 -1,-0.1 -2,-0.6 -4,-0.0 0.726 92.5 47.8 -61.3 -19.6 -28.7 50.5 37.4 62 65 A T T 3 S+ 0 0 28 -37,-0.2 -1,-0.3 -36,-0.1 23,-0.1 0.409 79.3 121.9-107.8 -5.9 -28.3 46.8 38.4 63 66 A Y < - 0 0 51 -3,-1.5 2,-0.4 -6,-0.3 23,-0.2 -0.321 38.9-168.6 -61.3 137.9 -24.9 46.8 40.2 64 67 A R E -H 85 0A 153 21,-2.3 21,-1.8 -2,-0.1 2,-0.3 -0.997 16.7-133.4-128.0 137.8 -24.8 45.5 43.8 65 68 A D E -H 84 0A 75 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.625 7.3-161.6 -86.6 143.1 -21.8 46.0 46.1 66 69 A L E - 0 0 71 17,-2.4 18,-0.2 -2,-0.3 -1,-0.1 0.467 29.9-134.8-104.0 -2.2 -20.6 43.0 48.1 67 70 A R E + 0 0 208 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.904 69.5 103.3 54.0 56.2 -18.7 45.2 50.6 68 71 A K E - 0 0 133 15,-0.4 15,-2.6 2,-0.0 -2,-0.2 -0.925 62.7-131.4-168.2 134.0 -15.7 42.9 50.5 69 72 A G E -H 82 0A 49 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.495 19.5-168.2 -95.5 168.7 -12.3 43.2 48.7 70 73 A V E -H 81 0A 11 11,-2.5 11,-3.6 -2,-0.2 2,-0.3 -0.985 9.1-175.2-154.0 149.4 -10.4 40.7 46.6 71 74 A Y E -H 80 0A 140 -2,-0.3 9,-0.3 9,-0.3 34,-0.0 -0.977 7.2-160.6-142.5 154.0 -6.9 40.3 45.0 72 75 A V E -H 79 0A 9 7,-2.7 7,-1.7 -2,-0.3 2,-0.5 -0.962 3.7-159.8-141.0 124.9 -5.5 37.6 42.6 73 76 A P E -H 78 0A 51 0, 0.0 5,-0.3 0, 0.0 2,-0.1 -0.938 16.6-174.8 -98.1 114.7 -1.8 36.8 42.1 74 77 A Y - 0 0 57 3,-3.3 -36,-0.0 -2,-0.5 37,-0.0 -0.110 51.9 -69.8 -93.3-167.1 -1.2 35.0 38.8 75 78 A T S S- 0 0 117 1,-0.1 3,-0.1 -2,-0.1 150,-0.0 0.860 123.6 -13.3 -52.2 -39.6 2.2 33.6 37.6 76 79 A Q S S+ 0 0 138 1,-0.2 2,-0.2 34,-0.1 -1,-0.1 0.611 127.6 58.9-133.1 -47.2 3.6 37.1 37.1 77 80 A G + 0 0 6 33,-0.1 -3,-3.3 34,-0.1 2,-0.3 -0.479 54.3 179.0 -98.8 167.1 0.7 39.6 37.2 78 81 A K E -HI 73 109A 101 31,-1.8 31,-2.6 -5,-0.3 2,-0.3 -0.963 7.2-170.6-162.9 156.1 -1.8 40.4 39.9 79 82 A W E -HI 72 108A 5 -7,-1.7 -7,-2.7 -2,-0.3 2,-0.3 -0.962 5.4-159.7-146.6 159.0 -4.7 42.8 40.5 80 83 A E E +HI 71 107A 90 27,-2.8 26,-1.6 -2,-0.3 27,-1.6 -0.941 27.6 122.8-134.6 163.2 -6.9 43.7 43.5 81 84 A G E -HI 70 105A 6 -11,-3.6 -11,-2.5 -2,-0.3 2,-0.4 -0.937 49.2 -45.9 179.2-149.7 -10.3 45.3 43.7 82 85 A E E -HI 69 104A 80 22,-2.5 22,-3.1 -2,-0.3 2,-0.4 -0.874 38.9-131.0-119.2 136.9 -13.9 45.2 44.9 83 86 A L E + I 0 103A 3 -15,-2.6 -17,-2.4 -2,-0.4 -16,-0.5 -0.684 39.3 141.9 -88.8 136.9 -16.4 42.5 44.7 84 87 A G E -HI 65 102A 2 18,-1.9 18,-2.3 -2,-0.4 2,-0.4 -0.819 40.6-121.3-144.8-174.7 -19.9 43.1 43.4 85 88 A T E +HI 64 101A 18 -21,-1.8 -21,-2.3 16,-0.2 2,-0.3 -0.985 33.9 162.3-131.1 143.6 -22.5 41.3 41.4 86 89 A D E - I 0 100A 0 14,-1.8 14,-2.5 -2,-0.4 2,-0.4 -0.912 44.1 -83.0-148.7 170.5 -24.0 42.6 38.1 87 90 A L E - I 0 99A 54 -2,-0.3 -63,-2.0 12,-0.2 2,-0.4 -0.669 50.2-173.0 -82.1 134.3 -26.0 41.3 35.0 88 91 A V E +DI 23 98A 2 10,-3.4 10,-2.8 -2,-0.4 2,-0.3 -0.953 11.5 171.4-135.0 145.5 -23.7 39.8 32.4 89 92 A S E -D 22 0A 26 -67,-2.2 -67,-2.1 -2,-0.4 8,-0.1 -0.988 29.8-132.0-151.9 160.2 -24.1 38.5 28.8 90 93 A I > - 0 0 10 6,-0.5 3,-0.8 4,-0.4 6,-0.3 -0.964 15.2-157.6-113.8 110.1 -22.1 37.2 25.9 91 94 A P T 3 S+ 0 0 57 0, 0.0 2,-1.0 0, 0.0 -1,-0.2 0.925 97.2 35.5 -55.5 -50.4 -23.3 39.0 22.6 92 95 A H T 3 S+ 0 0 98 -72,-0.3 -72,-0.1 -84,-0.1 -84,-0.1 -0.624 115.5 78.3 -96.8 66.4 -22.0 36.2 20.4 93 96 A G S < S- 0 0 9 -2,-1.0 2,-0.1 -3,-0.8 -89,-0.1 -0.524 97.1 -38.7-148.8-158.9 -22.9 33.6 23.0 94 97 A P - 0 0 23 0, 0.0 2,-1.9 0, 0.0 -4,-0.4 -0.390 69.7 -99.7 -74.8 166.2 -25.9 31.8 24.2 95 98 A N S S+ 0 0 168 -2,-0.1 2,-0.3 -3,-0.1 -3,-0.0 -0.364 82.4 107.1 -91.4 63.9 -29.0 34.0 24.3 96 99 A V - 0 0 48 -2,-1.9 -6,-0.5 -6,-0.3 2,-0.4 -0.897 53.9-145.5-140.0 169.1 -28.9 34.7 28.1 97 100 A T - 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