==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-JUL-12 3VV7 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.YONEZAWA,T.YAMAMOTO,H.YAMAKAWA,C.MUTO,M.HOSONO,K.HATTORI, . 361 5 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15522.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 253 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 108 29.9 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 . 3 0.8 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-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 . 42 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.2 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 4 1 3 4 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 -3 A G 0 0 56 0, 0.0 173,-2.1 0, 0.0 174,-0.4 0.000 360.0 360.0 360.0 -24.2 -8.9 -30.8 19.3 2 -2 A S + 0 0 95 171,-0.2 171,-0.1 172,-0.1 2,-0.1 -0.970 360.0 167.5-151.1 124.5 -12.7 -30.3 19.7 3 -1 A F >> + 0 0 44 -2,-0.3 3,-2.2 1,-0.1 4,-0.8 -0.486 6.8 168.0-141.0 63.4 -15.2 -29.0 17.0 4 0 A V G >4 S+ 0 0 112 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.772 72.8 62.4 -58.4 -34.7 -18.7 -29.7 18.4 5 1 A E G 34 S+ 0 0 104 1,-0.2 -1,-0.3 89,-0.0 -2,-0.0 0.716 107.5 46.6 -62.2 -21.1 -20.5 -27.5 15.8 6 2 A M G X4 S+ 0 0 4 -3,-2.2 3,-1.4 160,-0.0 161,-0.6 0.639 84.2 108.8 -97.8 -18.2 -19.2 -29.9 13.0 7 3 A V T << S+ 0 0 54 -4,-0.8 159,-0.1 -3,-0.5 161,-0.0 -0.392 89.0 11.3 -63.1 133.8 -19.9 -33.2 14.6 8 4 A D T 3 S+ 0 0 86 149,-0.1 -1,-0.3 -2,-0.1 158,-0.2 0.756 83.6 135.0 70.1 27.1 -22.8 -35.1 12.9 9 5 A N < + 0 0 15 -3,-1.4 12,-0.5 84,-0.1 2,-0.4 0.381 50.5 83.2 -87.0 5.5 -22.8 -32.7 9.9 10 6 A L E +AB 20 165A 0 155,-2.3 155,-1.4 10,-0.1 2,-0.3 -0.914 50.4 169.8-111.6 138.9 -23.0 -35.6 7.4 11 7 A R E +AB 19 164A 99 8,-2.1 8,-3.3 -2,-0.4 2,-0.3 -0.840 11.9 131.8-129.9 173.0 -26.0 -37.5 6.2 12 8 A G E -AB 18 163A 2 151,-1.0 151,-1.3 -2,-0.3 2,-0.4 -0.979 46.7 -90.5 170.0-174.9 -26.7 -40.0 3.4 13 9 A K > - 0 0 57 4,-0.8 3,-2.4 -2,-0.3 4,-0.3 -0.963 54.0 -87.7-125.3 145.0 -28.2 -43.3 2.3 14 10 A S T 3 S+ 0 0 63 -2,-0.4 211,-0.0 1,-0.3 -2,-0.0 -0.224 114.5 9.2 -54.8 132.0 -26.3 -46.6 2.3 15 11 A G T 3 S+ 0 0 34 210,-0.1 -1,-0.3 1,-0.1 210,-0.2 0.365 115.1 83.8 81.3 -2.7 -24.4 -47.1 -1.0 16 12 A Q S < S- 0 0 65 -3,-2.4 -2,-0.2 1,-0.2 -1,-0.1 0.278 91.9-118.0-116.4 4.2 -25.1 -43.5 -2.0 17 13 A G - 0 0 24 -4,-0.3 -4,-0.8 -5,-0.1 2,-0.4 0.026 31.2 -70.2 81.8 172.0 -22.4 -41.5 -0.3 18 14 A Y E -A 12 0A 8 17,-0.4 17,-3.0 204,-0.4 2,-0.3 -0.841 41.2-162.3-111.8 137.9 -22.3 -38.8 2.4 19 15 A Y E -AC 11 34A 34 -8,-3.3 -8,-2.1 -2,-0.4 2,-0.3 -0.905 6.6-156.2-123.5 150.7 -23.4 -35.2 2.0 20 16 A V E -AC 10 33A 1 13,-3.0 13,-3.1 -2,-0.3 2,-0.4 -0.880 29.1-110.4-116.7 149.3 -22.8 -32.0 3.9 21 17 A E E + C 0 32A 63 -12,-0.5 72,-0.5 -2,-0.3 2,-0.3 -0.675 44.1 170.5 -78.0 133.6 -25.1 -28.9 3.8 22 18 A M E - C 0 31A 1 9,-2.8 9,-2.5 -2,-0.4 2,-0.4 -0.897 24.4-138.9-132.8 165.2 -23.5 -25.9 2.0 23 19 A T E -DC 90 30A 13 67,-2.7 67,-1.8 -2,-0.3 2,-0.4 -0.980 15.2-169.2-122.7 145.5 -24.7 -22.5 0.9 24 20 A V E > +DC 89 29A 1 5,-2.1 5,-2.5 -2,-0.4 65,-0.2 -0.979 46.2 4.9-127.7 147.5 -23.9 -20.8 -2.4 25 21 A G T 5S- 0 0 5 63,-2.1 4,-0.1 -2,-0.4 36,-0.1 -0.016 89.4 -46.0 80.3 176.2 -24.5 -17.2 -3.6 26 22 A S T 5S+ 0 0 26 2,-0.1 36,-2.4 1,-0.1 37,-0.3 -0.977 130.3 31.0-134.0 118.1 -25.9 -14.0 -1.9 27 23 A P T 5S- 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.601 121.9 -99.0 -66.4 161.8 -28.3 -14.3 -0.4 28 24 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.253 31.2-155.7 -60.9 131.8 -27.3 -17.9 0.6 29 25 A Q E < -C 24 0A 29 -5,-2.5 -5,-2.1 -4,-0.1 2,-0.3 -0.949 16.6-137.7-105.3 121.1 -28.8 -20.8 -1.3 30 26 A T E +C 23 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.578 30.3 164.9 -78.6 132.4 -28.8 -24.1 0.7 31 27 A L E -C 22 0A 2 -9,-2.5 -9,-2.8 -2,-0.3 2,-0.5 -0.975 37.4-121.3-138.5 156.3 -27.9 -27.3 -1.0 32 28 A N E -C 21 0A 14 -2,-0.3 88,-3.2 -11,-0.2 89,-0.8 -0.886 35.2-164.5 -96.0 129.0 -26.9 -30.9 0.0 33 29 A I E -Ce 20 121A 1 -13,-3.1 -13,-3.0 -2,-0.5 89,-0.3 -0.962 17.6-126.1-128.7 120.6 -23.4 -31.7 -1.3 34 30 A L E -Ce 19 122A 24 87,-2.8 89,-3.3 -2,-0.5 2,-0.6 -0.396 23.3-131.8 -61.1 131.7 -21.7 -35.1 -1.6 35 31 A V E + e 0 123A 4 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.789 30.8 179.0 -91.9 114.3 -18.3 -35.2 -0.0 36 32 A D E > + e 0 124A 22 87,-2.6 89,-2.5 -2,-0.6 3,-1.0 -0.900 24.4 178.1-127.9 103.3 -15.9 -36.8 -2.5 37 33 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.442 82.4 68.7 -79.7 3.5 -12.2 -37.3 -1.7 38 34 A G T 3 S+ 0 0 13 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.265 102.4 37.2-106.7 7.9 -11.8 -38.9 -5.2 39 35 A S < - 0 0 28 -3,-1.0 87,-2.9 84,-0.2 92,-0.1 -0.907 62.8-144.5-148.2 179.7 -12.4 -35.8 -7.3 40 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.243 60.9 97.5-138.7 9.7 -11.5 -32.1 -7.2 41 37 A N - 0 0 11 89,-0.1 83,-1.6 98,-0.1 2,-0.7 -0.860 58.5-142.7-104.3 141.5 -14.4 -30.1 -8.7 42 38 A F E +F 123 0A 7 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.928 37.0 167.5 -94.1 115.1 -17.2 -28.3 -6.8 43 39 A A E -Fg 122 104A 0 79,-2.2 79,-3.0 -2,-0.7 2,-0.3 -0.999 12.1-177.3-139.1 135.3 -20.3 -28.8 -9.0 44 40 A V E -Fg 121 105A 0 60,-2.4 62,-3.5 -2,-0.4 77,-0.3 -0.964 36.1 -95.9-136.2 146.2 -24.0 -28.2 -8.3 45 41 A G E + g 0 106A 1 75,-3.2 11,-2.9 -2,-0.3 62,-0.1 -0.380 38.1 173.5 -56.4 135.4 -27.3 -28.7 -10.1 46 42 A A + 0 0 16 60,-1.8 12,-0.2 9,-0.3 -1,-0.1 0.187 57.2 56.7-132.0 11.6 -28.3 -25.4 -11.8 47 43 A A S S- 0 0 39 59,-0.2 2,-2.2 7,-0.1 7,-0.1 -0.943 94.7 -93.1-142.9 157.4 -31.4 -26.5 -13.7 48 44 A P + 0 0 94 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.345 48.1 174.2 -78.1 62.4 -34.8 -28.1 -12.8 49 45 A H > - 0 0 60 -2,-2.2 3,-2.0 1,-0.1 5,-0.0 -0.446 41.4-119.7 -57.0 136.0 -33.9 -31.8 -13.4 50 46 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.744 110.0 55.1 -62.7 -20.8 -36.9 -33.7 -12.2 51 47 A F T 3 S+ 0 0 76 64,-0.1 2,-0.4 62,-0.0 65,-0.3 0.562 87.9 100.3 -83.4 -8.5 -34.9 -35.7 -9.5 52 48 A L < - 0 0 22 -3,-2.0 3,-0.1 1,-0.1 68,-0.1 -0.677 55.9-161.2 -88.7 130.7 -33.6 -32.5 -7.8 53 49 A H S S- 0 0 124 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.754 81.7 -17.0 -68.6 -27.0 -35.2 -31.1 -4.6 54 50 A R - 0 0 81 -7,-0.1 2,-0.3 65,-0.1 -1,-0.2 -0.959 64.4-155.4-171.2 169.0 -33.5 -27.8 -5.5 55 51 A Y - 0 0 71 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.983 34.6 -83.4-160.8 155.8 -30.8 -26.2 -7.6 56 52 A Y - 0 0 2 -11,-2.9 2,-0.7 -2,-0.3 3,-0.1 -0.497 34.8-161.6 -65.9 123.5 -28.4 -23.2 -7.8 57 53 A Q > - 0 0 58 -2,-0.3 3,-2.0 1,-0.2 4,-0.3 -0.865 6.5-174.1-112.8 94.6 -30.2 -20.2 -9.4 58 54 A R G > S+ 0 0 44 -2,-0.7 3,-2.0 1,-0.3 6,-0.3 0.841 79.1 67.1 -61.7 -34.6 -27.4 -17.9 -10.5 59 55 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.675 98.8 54.0 -57.8 -20.2 -29.9 -15.1 -11.5 60 56 A L G < S+ 0 0 101 -3,-2.0 2,-0.6 1,-0.0 -1,-0.3 0.531 90.7 89.9 -92.4 -5.2 -30.7 -14.7 -7.8 61 57 A S X - 0 0 12 -3,-2.0 3,-0.8 -4,-0.3 -36,-0.1 -0.831 52.1-169.2-104.9 116.6 -27.1 -14.2 -6.6 62 58 A S T 3 S+ 0 0 105 -36,-2.4 -1,-0.1 -2,-0.6 -3,-0.0 0.656 92.0 51.9 -69.4 -17.7 -25.6 -10.7 -6.5 63 59 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 -36,-0.1 -38,-0.1 0.478 80.7 122.5-103.2 -1.5 -22.2 -12.2 -5.9 64 60 A Y < - 0 0 54 -3,-0.8 2,-0.4 -6,-0.3 23,-0.2 -0.352 40.3-168.8 -62.2 134.8 -22.2 -14.6 -8.9 65 61 A R E -H 86 0A 146 21,-2.6 21,-2.6 -2,-0.1 2,-0.4 -0.993 14.5-138.2-130.6 126.8 -19.4 -14.2 -11.5 66 62 A D E -H 85 0A 69 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.651 10.5-168.2 -82.7 130.2 -19.4 -15.9 -14.8 67 63 A L E - 0 0 76 17,-2.1 18,-0.2 -2,-0.4 -1,-0.1 0.489 31.8-136.2 -91.3 -8.4 -16.1 -17.4 -16.0 68 64 A R E + 0 0 171 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.909 63.7 115.5 51.1 51.9 -17.5 -18.0 -19.5 69 65 A K E - 0 0 64 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.987 56.8-136.2-149.6 135.1 -16.0 -21.4 -19.8 70 66 A G E -H 83 0A 50 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.431 11.7-157.6 -83.3 162.0 -17.6 -24.8 -20.1 71 67 A V E -H 82 0A 6 11,-2.1 11,-2.7 -2,-0.1 2,-0.5 -0.982 3.5-166.4-141.2 135.3 -16.6 -28.0 -18.3 72 68 A Y E -H 81 0A 128 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.982 5.3-176.5-127.1 120.3 -17.4 -31.5 -19.5 73 69 A V E +H 80 0A 8 7,-3.1 7,-2.1 -2,-0.5 2,-0.3 -0.786 3.9 176.8-126.7 91.4 -16.9 -34.5 -17.1 74 70 A P E +H 79 0A 66 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.715 13.8 158.3 -87.2 143.2 -17.4 -38.0 -18.3 75 71 A Y - 0 0 90 3,-3.6 2,-0.9 -2,-0.3 3,-0.4 -0.589 54.9 -43.2-142.8-157.1 -16.7 -40.7 -15.9 76 72 A T S S+ 0 0 136 1,-0.3 3,-0.1 -2,-0.2 0, 0.0 -0.656 124.5 2.8 -94.7 99.3 -17.9 -44.3 -15.6 77 73 A Q S S- 0 0 74 -2,-0.9 -1,-0.3 1,-0.2 2,-0.1 0.990 127.9 -47.9 48.6 72.2 -21.6 -44.5 -16.3 78 74 A G - 0 0 9 -3,-0.4 -3,-3.6 -5,-0.0 2,-0.3 -0.510 57.4 -56.1-154.0 -77.6 -21.7 -41.6 -16.9 79 75 A K E -HI 74 110A 22 31,-2.4 31,-2.7 -5,-0.2 2,-0.3 -0.977 1.6-174.6-152.7 148.2 -21.5 -37.8 -17.1 80 76 A W E -HI 73 109A 13 -7,-2.1 -7,-3.1 -2,-0.3 2,-0.3 -0.994 15.4-179.2-135.1 149.3 -22.0 -34.2 -15.9 81 77 A E E +HI 72 108A 56 27,-2.6 26,-2.1 -2,-0.3 27,-1.7 -0.990 12.9 152.4-143.0 150.0 -21.3 -31.0 -17.7 82 78 A G E -HI 71 106A 4 -11,-2.7 -11,-2.1 -2,-0.3 2,-0.5 -0.912 41.8 -85.8-161.1-174.6 -21.6 -27.3 -16.7 83 79 A E E -HI 70 105A 80 22,-2.3 22,-2.9 -2,-0.3 -13,-0.2 -0.945 41.5-131.0-114.4 124.1 -20.8 -23.7 -16.9 84 80 A L E + I 0 104A 5 -15,-3.0 -17,-2.1 -2,-0.5 -16,-0.6 -0.484 42.4 132.2 -78.3 143.2 -17.9 -22.4 -14.7 85 81 A G E -HI 66 103A 2 18,-1.5 18,-2.6 -19,-0.3 2,-0.3 -0.886 42.6-113.6-160.1-170.6 -18.2 -19.3 -12.5 86 82 A T E +HI 65 102A 17 -21,-2.6 -21,-2.6 -2,-0.3 2,-0.3 -0.952 33.4 154.1-134.4 161.3 -17.4 -18.2 -8.9 87 83 A D E - 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