==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 28-OCT-11 3UDM . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR I.V.EFREMOV,F.F.VAJDOS,K.BORZILLERI,S.CAPETTA,P.DORFF,J.DUTR . 394 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17557.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 262 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 28.4 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 . 46 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 3 1 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 3 3 3 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 . 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 0 107 0, 0.0 3,-2.2 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 56.5 22.0 33.3 13.5 2 0 A V G >4 + 0 0 126 1,-0.3 3,-0.9 2,-0.2 175,-0.0 0.765 360.0 59.0 -58.9 -35.1 25.6 32.4 12.8 3 1 A E G 34 S+ 0 0 115 1,-0.3 -1,-0.3 89,-0.0 0, 0.0 0.602 106.1 50.5 -75.4 -9.3 27.3 35.5 14.1 4 2 A M G X4 S+ 0 0 17 -3,-2.2 3,-1.4 166,-0.0 167,-0.6 0.513 84.0 109.9-103.0 -9.0 25.7 35.0 17.5 5 3 A V T << S+ 0 0 53 -3,-0.9 165,-0.1 -4,-0.6 -3,-0.0 -0.475 89.9 7.2 -63.0 129.0 26.9 31.4 17.8 6 4 A D T 3 S+ 0 0 82 -2,-0.2 -1,-0.3 149,-0.1 164,-0.2 0.752 83.6 137.9 74.9 28.5 29.6 31.0 20.4 7 5 A N < + 0 0 16 -3,-1.4 12,-0.6 84,-0.1 2,-0.4 0.464 50.9 79.2 -85.1 2.1 29.3 34.5 21.6 8 6 A L E +AB 18 169A 0 161,-2.6 161,-1.5 10,-0.1 2,-0.3 -0.871 51.4 166.1-111.7 152.7 29.6 33.5 25.3 9 7 A R E +AB 17 168A 106 8,-2.1 8,-3.4 -2,-0.4 2,-0.3 -0.917 8.2 131.1-145.5 170.1 32.7 32.6 27.3 10 8 A G E -AB 16 167A 6 157,-1.3 157,-2.9 -2,-0.3 2,-0.4 -0.964 52.3 -75.4 170.6-172.0 33.7 32.2 30.9 11 9 A K E > - B 0 166A 43 4,-0.5 3,-2.4 104,-0.3 4,-0.4 -0.876 60.5 -91.2-104.6 138.3 35.4 30.0 33.5 12 10 A S T 3 S+ 0 0 15 153,-3.0 153,-0.1 -2,-0.4 146,-0.0 -0.243 112.5 8.3 -47.9 123.4 33.6 26.8 34.8 13 11 A G T 3 S+ 0 0 34 216,-0.1 -1,-0.3 151,-0.1 216,-0.2 0.485 113.6 83.3 85.0 0.8 31.5 27.7 37.8 14 12 A Q S < S- 0 0 38 -3,-2.4 -2,-0.1 1,-0.2 98,-0.1 0.348 98.8 -82.3-124.3 3.1 32.1 31.5 37.6 15 13 A G - 0 0 14 -4,-0.4 -4,-0.5 211,-0.1 2,-0.4 0.186 32.6-100.3 113.4 147.2 29.4 32.7 35.1 16 14 A Y E -A 10 0A 10 210,-0.4 17,-2.9 17,-0.3 2,-0.3 -0.820 43.3-168.5 -97.2 132.6 28.9 32.9 31.3 17 15 A Y E -AC 9 32A 33 -8,-3.4 -8,-2.1 -2,-0.4 2,-0.3 -0.870 15.0-151.4-125.5 153.5 29.5 36.4 29.9 18 16 A V E -AC 8 31A 2 13,-2.7 13,-3.1 -2,-0.3 2,-0.3 -0.925 27.7-112.1-118.8 147.5 28.9 38.2 26.6 19 17 A E E + C 0 30A 72 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.617 42.5 171.7 -78.1 132.6 31.0 41.1 25.2 20 18 A M E - C 0 29A 0 9,-2.5 9,-2.3 -2,-0.3 2,-0.4 -0.972 24.7-139.0-134.1 160.6 29.1 44.4 25.1 21 19 A T E -DC 88 28A 21 67,-3.1 67,-2.2 -2,-0.3 2,-0.4 -0.931 16.5-171.5-118.9 138.6 30.0 48.0 24.3 22 20 A V E > +DC 87 27A 0 5,-1.8 5,-2.9 -2,-0.4 65,-0.2 -0.998 45.7 2.6-124.4 137.3 28.7 50.9 26.3 23 21 A G T 5S- 0 0 6 63,-2.9 36,-0.1 -2,-0.4 62,-0.1 -0.117 86.8 -49.3 95.1 173.9 29.1 54.6 25.4 24 22 A S T 5S+ 0 0 31 1,-0.2 36,-2.8 2,-0.1 37,-0.4 -0.991 131.4 32.4-132.6 119.5 30.6 56.7 22.7 25 23 A P T 5S- 0 0 82 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.730 120.7-106.4 -68.1 166.1 33.2 56.1 21.9 26 24 A P T 5 - 0 0 89 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.399 28.8-157.7 -71.8 124.8 32.4 52.4 22.7 27 25 A Q E < -C 22 0A 21 -5,-2.9 -5,-1.8 -2,-0.2 2,-0.3 -0.906 18.3-135.2 -96.3 122.2 34.0 51.0 26.0 28 26 A T E +C 21 0A 56 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.613 30.1 169.4 -88.3 135.7 34.2 47.2 25.9 29 27 A L E -C 20 0A 3 -9,-2.3 -9,-2.5 -2,-0.3 2,-0.6 -0.989 34.9-125.2-139.8 146.4 33.1 45.2 28.9 30 28 A N E -C 19 0A 12 -2,-0.3 88,-3.4 -11,-0.2 89,-0.9 -0.886 34.0-162.1 -93.9 121.7 32.5 41.5 29.6 31 29 A I E -Ce 18 119A 0 -13,-3.1 -13,-2.7 -2,-0.6 89,-0.3 -0.910 17.2-122.2-120.0 125.6 29.0 41.2 31.0 32 30 A L E -Ce 17 120A 11 87,-3.3 89,-3.8 -2,-0.5 2,-0.7 -0.425 22.9-132.7 -62.9 133.4 27.5 38.2 32.9 33 31 A V E + e 0 121A 1 -17,-2.9 2,-0.5 -2,-0.2 -17,-0.3 -0.753 34.8 174.1 -94.0 109.0 24.4 36.8 31.3 34 32 A D E > + e 0 122A 15 87,-2.3 89,-1.9 -2,-0.7 3,-0.8 -0.898 25.6 179.7-128.1 109.7 21.9 36.5 34.2 35 33 A T T 3 S+ 0 0 0 -2,-0.5 161,-0.5 1,-0.2 189,-0.2 0.417 78.3 72.8 -87.3 3.4 18.3 35.4 33.7 36 34 A G T 3 S+ 0 0 12 159,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.101 100.2 36.0-103.0 20.1 17.7 35.7 37.4 37 35 A S < - 0 0 13 -3,-0.8 87,-3.1 84,-0.1 92,-0.1 -0.925 63.8-140.5-165.3 172.4 17.7 39.5 37.6 38 36 A S + 0 0 2 90,-0.4 2,-0.3 -2,-0.3 100,-0.2 0.271 61.6 100.4-135.6 7.6 16.6 42.5 35.6 39 37 A N - 0 0 9 98,-0.1 83,-1.9 89,-0.1 2,-0.6 -0.812 57.1-143.1 -98.2 146.8 19.3 45.2 36.0 40 38 A F E +F 121 0A 7 -2,-0.3 62,-2.9 81,-0.2 2,-0.4 -0.934 38.3 163.9-101.1 116.0 22.0 46.2 33.6 41 39 A A E -Fg 120 102A 0 79,-2.2 79,-3.0 -2,-0.6 2,-0.4 -0.999 16.6-174.6-144.9 135.2 24.9 47.1 35.9 42 40 A V E -Fg 119 103A 0 60,-2.7 62,-3.3 -2,-0.4 77,-0.3 -0.971 36.3 -99.8-134.5 138.7 28.6 47.5 35.2 43 41 A G E + g 0 104A 1 75,-3.3 11,-3.3 -2,-0.4 62,-0.1 -0.385 37.8 177.3 -52.9 134.9 31.7 48.1 37.4 44 42 A A + 0 0 12 60,-2.1 12,-0.2 9,-0.3 -1,-0.1 0.045 58.0 42.2-134.8 19.4 32.4 51.9 37.1 45 43 A A S S- 0 0 33 59,-0.1 9,-0.1 7,-0.1 7,-0.1 -0.968 97.4 -67.8-157.9 168.5 35.4 52.2 39.5 46 44 A P + 0 0 98 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.256 51.4 168.6 -67.8 145.3 38.6 50.4 40.4 47 45 A H > - 0 0 54 3,-0.4 3,-1.6 1,-0.1 59,-0.0 -0.977 44.5-117.8-152.9 149.5 38.3 46.9 42.1 48 46 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.805 116.2 45.1 -60.6 -30.0 40.8 44.2 42.8 49 47 A F T 3 S+ 0 0 77 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.459 99.0 85.1 -95.2 2.9 38.9 41.7 40.7 50 48 A L < - 0 0 19 -3,-1.6 -3,-0.4 1,-0.1 3,-0.1 -0.887 49.8-170.4-107.9 128.2 38.3 44.1 37.7 51 49 A H S S- 0 0 152 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.776 82.0 -5.7 -72.9 -27.5 40.9 44.6 34.9 52 50 A R - 0 0 87 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.970 64.4-163.1-163.3 171.0 38.7 47.5 33.7 53 51 A Y - 0 0 73 -2,-0.3 -9,-0.3 -3,-0.1 2,-0.2 -0.956 37.1 -74.4-163.4 163.3 35.4 49.3 34.2 54 52 A Y - 0 0 1 -11,-3.3 2,-0.6 -2,-0.3 3,-0.1 -0.476 34.4-158.9 -73.3 127.6 32.9 51.8 32.7 55 53 A Q > - 0 0 74 -2,-0.2 3,-2.1 1,-0.1 4,-0.2 -0.853 6.6-172.9-109.7 87.7 34.1 55.4 32.7 56 54 A R G > S+ 0 0 57 -2,-0.6 3,-1.5 1,-0.3 6,-0.3 0.777 80.9 61.0 -41.6 -44.9 30.9 57.4 32.4 57 55 A Q G 3 S+ 0 0 153 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.606 98.4 58.8 -71.1 -10.4 32.8 60.7 32.0 58 56 A L G < S+ 0 0 71 -3,-2.1 2,-0.6 -33,-0.0 -1,-0.3 0.336 88.2 88.1 -96.7 4.4 34.5 59.4 28.8 59 57 A S X - 0 0 10 -3,-1.5 3,-1.1 -4,-0.2 -36,-0.1 -0.923 58.4-162.4-113.0 122.0 31.2 58.8 27.0 60 58 A S T 3 S+ 0 0 106 -36,-2.8 -1,-0.1 -2,-0.6 -3,-0.0 0.591 93.7 52.5 -76.8 -10.2 29.7 61.7 25.1 61 59 A T T 3 S+ 0 0 30 -37,-0.4 2,-0.3 -36,-0.1 -1,-0.3 0.397 81.0 119.1-108.8 -1.4 26.3 59.9 25.1 62 60 A Y < - 0 0 41 -3,-1.1 2,-0.4 -6,-0.3 23,-0.2 -0.491 40.8-170.5 -64.2 132.1 26.0 59.3 28.9 63 61 A R E -H 84 0A 145 21,-2.7 21,-2.6 -2,-0.3 2,-0.4 -0.985 17.4-137.2-122.7 128.2 23.1 60.8 30.7 64 62 A D E -H 83 0A 49 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.677 4.9-157.6 -80.7 128.0 23.1 60.8 34.5 65 63 A L E - 0 0 77 17,-2.3 18,-0.2 -2,-0.4 -1,-0.1 0.533 29.2-132.2 -86.7 -2.5 19.7 59.9 35.9 66 64 A R E S+ 0 0 206 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.868 71.5 103.6 55.4 47.3 20.5 61.6 39.3 67 65 A K E - 0 0 106 15,-0.4 15,-3.0 2,-0.0 -2,-0.2 -0.979 61.0-136.5-158.4 134.9 19.3 58.5 41.3 68 66 A G E -H 81 0A 44 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.532 12.7-154.0 -94.1 167.1 21.1 55.7 43.1 69 67 A V E -H 80 0A 10 11,-2.2 11,-1.9 -2,-0.2 2,-0.4 -0.976 7.7-171.5-143.4 148.2 20.4 52.0 43.2 70 68 A Y E +H 79 0A 121 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.982 4.4 178.5-142.9 121.6 21.2 49.2 45.6 71 69 A V E -H 78 0A 9 7,-2.2 7,-1.8 -2,-0.4 2,-0.4 -0.971 5.4-170.4-127.6 121.0 20.7 45.4 45.1 72 70 A P E -H 77 0A 75 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.901 5.5-171.6-101.2 138.1 21.5 42.8 47.7 73 71 A Y - 0 0 81 3,-3.6 3,-0.2 -2,-0.4 -2,-0.0 -0.601 43.2-100.7-105.9-179.9 21.5 39.1 46.9 74 72 A T S S+ 0 0 116 1,-0.3 2,-0.6 -2,-0.2 -1,-0.1 0.976 123.7 25.6 -59.4 -52.7 21.9 36.1 49.2 75 73 A Q S S+ 0 0 147 -3,-0.1 -1,-0.3 35,-0.0 34,-0.1 -0.965 128.1 8.6-112.7 116.2 25.5 36.0 48.0 76 74 A G - 0 0 9 -2,-0.6 -3,-3.6 -3,-0.2 2,-0.3 0.173 54.9-159.4 101.6 145.2 26.7 39.4 46.8 77 75 A K E +HI 72 108A 63 31,-1.9 31,-2.5 -5,-0.3 2,-0.3 -0.959 9.3 176.5-149.7 157.4 25.6 43.0 46.8 78 76 A W E -HI 71 107A 1 -7,-1.8 -7,-2.2 -2,-0.3 2,-0.3 -0.962 6.0-168.1-145.6 172.4 26.4 46.2 44.8 79 77 A E E +HI 70 106A 77 27,-2.1 26,-2.0 -2,-0.3 27,-1.5 -0.961 19.2 132.5-154.7 163.8 25.3 49.8 44.5 80 78 A G E -HI 69 104A 10 -11,-1.9 -11,-2.2 24,-0.3 2,-0.4 -0.980 49.2 -56.4 176.3-162.0 25.8 52.7 42.1 81 79 A E E -HI 68 103A 46 22,-1.5 22,-2.5 -2,-0.3 -13,-0.2 -0.880 43.8-129.1-115.0 133.9 24.4 55.6 40.1 82 80 A L E + I 0 102A 3 -15,-3.0 -17,-2.3 -2,-0.4 -16,-0.5 -0.521 41.7 135.7 -84.5 146.9 21.7 55.2 37.5 83 81 A G E -HI 64 101A 0 18,-1.4 18,-3.1 -19,-0.3 2,-0.3 -0.947 41.9-111.1-164.5-176.5 22.0 56.6 34.0 84 82 A T E +HI 63 100A 17 -21,-2.6 -21,-2.7 -2,-0.3 2,-0.3 -0.942 34.6 153.1-131.7 153.9 21.5 55.9 30.4 85 83 A D E - I 0 99A 0 14,-1.6 14,-2.2 -2,-0.3 2,-0.3 -0.969 48.6 -73.7-162.2 175.3 23.9 55.3 27.4 86 84 A L E - I 0 98A 49 -2,-0.3 -63,-2.9 12,-0.2 2,-0.4 -0.570 48.5-173.1 -84.1 134.3 24.3 53.6 24.1 87 85 A V E +DI 22 97A 1 10,-2.9 10,-2.6 -2,-0.3 2,-0.3 -0.988 8.1 172.8-133.6 132.6 24.8 49.9 24.3 88 86 A S E -D 21 0A 25 -67,-2.2 -67,-3.1 -2,-0.4 8,-0.1 -0.969 27.9-139.5-136.3 159.3 25.6 47.3 21.7 89 87 A I > - 0 0 10 4,-0.4 3,-2.0 6,-0.4 6,-0.2 -0.947 14.6-160.6-116.1 101.6 26.4 43.6 21.5 90 88 A P T 3 S+ 0 0 48 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.834 94.8 40.3 -54.5 -43.7 29.2 43.2 18.9 91 89 A H T 3 S+ 0 0 78 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.202 116.3 65.6 -98.3 44.5 28.5 39.5 18.5 92 90 A G S < S- 0 0 11 -3,-2.0 80,-0.0 1,-0.3 -89,-0.0 -0.468 101.5 -25.6-134.7-153.6 24.8 40.1 18.7 93 91 A P - 0 0 22 0, 0.0 2,-1.9 0, 0.0 -4,-0.4 -0.253 63.8-111.0 -65.4 154.0 22.2 41.9 16.6 94 92 A N S S+ 0 0 169 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.441 83.1 100.3 -86.1 58.2 23.3 44.7 14.4 95 93 A V - 0 0 48 -2,-1.9 -6,-0.4 -6,-0.2 2,-0.4 -0.899 60.8-139.1-134.8 165.9 21.6 47.4 16.4 96 94 A T - 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