==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 13-SEP-90 7HVP . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR A.L.SWAIN,M.M.MILLER,J.GREEN,D.H.RICH,J.SCHNEIDER,S.B.H.KENT . 204 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9339.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 35.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), 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 . 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 . 29 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 3 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 0 PARALLEL BRIDGES PER LADDER . 4 2 2 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 0 0 1 1 0 0 0 0 0 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 P 0 0 94 0, 0.0 198,-1.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 171.0 -2.3 6.7 34.8 2 2 A Q E -A 198 0A 126 196,-0.2 2,-0.4 197,-0.1 196,-0.2 -0.843 360.0-165.4-104.8 137.7 1.4 6.1 34.4 3 3 A I E -A 197 0A 39 194,-2.1 194,-3.1 -2,-0.4 2,-0.2 -0.987 2.6-155.4-127.8 141.4 2.3 3.0 32.6 4 4 A T - 0 0 66 -2,-0.4 3,-0.4 192,-0.2 192,-0.1 -0.576 19.7-122.5-110.6 159.7 5.8 1.4 32.5 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 -2,-0.2 185,-0.1 0.227 80.9 102.0-106.3 18.0 7.3 -0.8 29.9 6 6 A W S S+ 0 0 186 185,-0.1 2,-0.2 184,-0.1 -1,-0.2 0.780 97.6 31.2 -62.6 -35.5 8.3 -3.9 31.8 7 7 A Q S S- 0 0 157 -3,-0.4 0, 0.0 1,-0.0 0, 0.0 -0.699 110.6 -78.7-114.3 172.1 5.1 -5.3 30.2 8 8 A R - 0 0 102 -2,-0.2 2,-3.2 1,-0.1 119,-0.1 -0.533 47.2-113.1 -69.0 132.5 3.4 -4.5 26.9 9 9 A P + 0 0 2 0, 0.0 15,-2.3 0, 0.0 2,-0.6 -0.232 58.7 164.1 -62.0 60.5 1.4 -1.2 27.2 10 10 A L E +D 23 0B 69 -2,-3.2 2,-0.2 13,-0.2 13,-0.2 -0.838 8.2 167.8 -99.3 126.5 -2.0 -3.1 26.8 11 11 A V E -D 22 0B 21 11,-2.7 11,-3.0 -2,-0.6 2,-0.4 -0.766 36.4 -99.9-131.8 158.7 -5.3 -1.5 27.8 12 12 A T E -D 21 0B 59 -2,-0.2 55,-1.0 9,-0.2 2,-0.4 -0.737 35.7-170.8 -87.5 131.3 -9.0 -2.1 27.4 13 13 A I E -DE 20 66B 0 7,-3.1 7,-2.3 -2,-0.4 2,-0.6 -0.927 16.7-148.4-124.1 147.4 -10.8 -0.1 24.7 14 14 A R E +DE 19 65B 98 51,-2.9 51,-3.4 -2,-0.4 2,-0.5 -0.985 17.4 176.0-111.6 124.6 -14.5 0.2 24.1 15 15 A I E > S-D 18 0B 5 3,-1.9 3,-0.7 -2,-0.6 49,-0.1 -0.880 72.6 -44.5-131.7 84.8 -15.2 0.6 20.4 16 16 A G T 3 S- 0 0 61 -2,-0.5 3,-0.1 47,-0.3 48,-0.0 0.905 121.0 -25.5 47.7 78.4 -19.0 0.6 20.4 17 17 A G T 3 S+ 0 0 63 1,-0.3 2,-0.3 0, 0.0 -1,-0.2 0.236 119.1 99.6 80.5 -8.1 -20.4 -2.1 22.6 18 18 A Q E < -D 15 0B 108 -3,-0.7 -3,-1.9 2,-0.0 2,-0.5 -0.817 62.3-146.9-110.2 145.3 -17.3 -4.2 22.2 19 19 A L E +D 14 0B 119 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.945 26.9 173.4-108.2 131.4 -14.4 -4.5 24.7 20 20 A K E -D 13 0B 45 -7,-2.3 -7,-3.1 -2,-0.5 2,-0.5 -0.840 30.3-127.8-136.5 161.4 -11.0 -5.0 23.0 21 21 A E E +D 12 0B 100 -2,-0.3 62,-0.5 -9,-0.3 2,-0.3 -0.992 37.1 171.4-115.7 114.7 -7.5 -5.1 24.2 22 22 A A E -D 11 0B 0 -11,-3.0 -11,-2.7 -2,-0.5 2,-0.4 -0.969 31.1-115.7-139.4 157.0 -5.1 -2.8 22.4 23 23 A L E -Df 10 84B 5 60,-2.7 62,-3.1 -2,-0.3 2,-1.2 -0.726 20.5-130.5 -91.3 130.0 -1.6 -1.6 22.6 24 24 A L E - f 0 85B 0 -15,-2.3 2,-0.8 -2,-0.4 62,-0.1 -0.618 38.2-176.8 -77.6 93.5 -0.7 2.0 23.2 25 25 A D > + 0 0 0 60,-1.5 3,-1.4 -2,-1.2 62,-0.3 -0.736 26.2 174.7-107.7 97.4 1.8 2.4 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.8 -1,-0.2 1,-0.3 98,-0.1 0.616 83.1 66.1 -76.3 -8.4 3.6 5.7 19.9 27 27 A G T 3 S+ 0 0 4 81,-0.1 177,-1.1 96,-0.1 2,-0.4 0.381 92.0 79.5 -89.7 -0.3 5.7 4.1 17.1 28 28 A A B < -L 203 0C 0 -3,-1.4 59,-2.6 175,-0.2 175,-0.3 -0.947 63.5-161.4-114.4 130.0 2.5 3.8 15.1 29 29 A D S S+ 0 0 19 173,-2.2 59,-0.4 -2,-0.4 2,-0.2 0.804 75.9 29.9 -75.6 -39.1 1.0 6.8 13.3 30 30 A D S S- 0 0 32 172,-0.3 2,-0.6 57,-0.2 57,-0.1 -0.616 84.4-101.4-115.3 178.6 -2.5 5.3 12.9 31 31 A T - 0 0 0 54,-0.2 45,-3.6 -2,-0.2 2,-0.5 -0.939 35.6-175.7-111.8 120.5 -4.9 3.0 14.7 32 32 A V E -gH 76 84B 0 52,-1.2 52,-3.2 -2,-0.6 2,-0.3 -0.973 2.7-168.3-120.6 127.6 -5.1 -0.5 13.3 33 33 A L E -g 77 0B 0 43,-3.3 45,-2.6 -2,-0.5 47,-0.2 -0.762 31.4-101.3-110.8 153.2 -7.6 -3.1 14.6 34 34 A E S S- 0 0 93 -2,-0.3 2,-0.1 43,-0.2 -1,-0.0 -0.509 72.1 -62.9 -64.0 149.6 -7.8 -6.7 13.9 35 35 A E S S+ 0 0 111 43,-0.4 2,-0.3 45,-0.1 -1,-0.2 -0.111 79.8 142.3 -48.8 112.4 -10.6 -7.4 11.4 36 36 A M - 0 0 23 -3,-0.1 2,-0.5 -2,-0.1 -3,-0.1 -0.861 51.5-103.9-140.7 170.5 -14.0 -6.3 12.8 37 37 A N + 0 0 132 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.907 35.6 179.8-108.2 133.8 -17.1 -4.7 11.5 38 38 A L - 0 0 14 -2,-0.5 -22,-0.0 2,-0.1 -2,-0.0 -0.984 37.1-100.6-132.0 134.1 -17.6 -1.1 12.3 39 39 A P S S+ 0 0 112 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.203 79.4 49.7 -54.1 147.0 -20.6 0.8 11.1 40 40 A G S S- 0 0 61 19,-0.1 -2,-0.1 2,-0.0 2,-0.1 -0.352 89.7 -56.6 109.2 170.4 -20.0 3.1 8.0 41 41 A K - 0 0 202 -2,-0.1 2,-0.4 19,-0.1 19,-0.3 -0.494 53.4-154.6 -74.6 150.0 -18.6 3.3 4.5 42 42 A W - 0 0 128 -2,-0.1 17,-0.2 17,-0.1 -2,-0.0 -0.975 9.0-147.1-134.7 151.2 -14.9 2.2 4.3 43 43 A K E -I 58 0B 76 15,-1.5 15,-4.0 -2,-0.4 2,-0.5 -0.935 28.0-117.2-116.4 142.8 -12.2 3.2 1.8 44 44 A P E +I 57 0B 75 0, 0.0 13,-0.3 0, 0.0 2,-0.2 -0.816 46.2 175.1 -79.9 124.0 -9.5 0.6 1.1 45 45 A K E -I 56 0B 87 11,-1.3 11,-4.3 -2,-0.5 2,-0.4 -0.702 27.7-125.9-126.2 178.5 -6.1 1.9 2.2 46 46 A M E +I 55 0B 112 9,-0.3 9,-0.2 -2,-0.2 2,-0.2 -0.775 25.8 163.0-138.0 101.9 -2.4 1.0 2.6 47 47 A I E -I 54 0B 6 7,-1.0 7,-2.2 -2,-0.4 2,-0.3 -0.522 22.7-143.0 -99.8 166.5 -0.1 1.3 5.7 48 48 A G E -Ij 53 202B 3 153,-1.8 155,-2.2 5,-0.2 5,-0.3 -0.956 14.6-178.0-134.6 151.8 3.3 -0.4 6.2 49 49 A G E > -I 52 0B 5 3,-2.4 3,-0.7 101,-0.4 155,-0.2 -0.452 58.0 -67.1-130.3-163.1 5.0 -1.9 9.3 50 50 A I T 3 S+ 0 0 7 154,-0.6 101,-0.1 153,-0.3 3,-0.1 0.889 133.9 52.7 -60.2 -40.6 8.4 -3.5 9.9 51 51 A G T 3 S- 0 0 20 99,-1.1 2,-0.3 101,-0.3 100,-0.2 0.607 119.0 -97.0 -67.9 -18.0 7.3 -6.4 7.6 52 52 A G E < -I 49 0B 31 -3,-0.7 -3,-2.4 98,-0.6 -1,-0.2 -0.846 63.6 -25.0 129.5-164.9 6.2 -4.3 4.5 53 53 A F E -I 48 0B 121 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.490 46.5-174.6 -85.5 152.9 2.8 -3.1 3.3 54 54 A I E -I 47 0B 24 -7,-2.2 -7,-1.0 -2,-0.2 2,-0.4 -0.960 28.0-115.5-141.6 150.3 -0.8 -4.3 4.0 55 55 A K E -I 46 0B 143 -2,-0.3 -9,-0.3 -9,-0.2 2,-0.2 -0.732 35.7-175.5 -88.1 135.2 -4.1 -3.3 2.6 56 56 A V E -I 45 0B 5 -11,-4.3 -11,-1.3 -2,-0.4 2,-0.5 -0.600 26.4-126.0-124.8-177.6 -6.5 -1.9 5.2 57 57 A R E -IK 44 77B 34 20,-1.6 20,-1.5 -13,-0.3 2,-0.5 -0.964 33.6-137.0-136.7 110.7 -10.2 -0.7 5.1 58 58 A Q E -IK 43 76B 32 -15,-4.0 -15,-1.5 -2,-0.5 2,-0.5 -0.701 19.3-171.9 -83.2 115.9 -10.5 2.9 6.4 59 59 A Y E - K 0 75B 7 16,-1.8 16,-1.6 -2,-0.5 3,-0.3 -0.906 15.5-146.7-113.7 118.4 -13.2 4.1 8.8 60 60 A D E - 0 0 73 -2,-0.5 14,-0.1 -19,-0.3 13,-0.1 -0.412 62.6 -1.9 -85.3 156.9 -13.5 7.7 9.6 61 61 A Q E S+ 0 0 165 1,-0.1 -1,-0.2 -2,-0.1 13,-0.2 0.824 76.5 160.8 15.0 78.5 -14.5 9.7 12.6 62 62 A I E - K 0 73B 20 11,-1.4 11,-2.4 -3,-0.3 2,-0.3 -0.979 38.9-122.9-115.2 126.0 -15.4 6.7 14.8 63 63 A P E - K 0 72B 66 0, 0.0 2,-0.4 0, 0.0 -47,-0.3 -0.580 31.0-178.8 -74.1 125.6 -15.6 7.2 18.7 64 64 A V E - K 0 71B 3 7,-1.8 7,-1.6 -2,-0.3 2,-0.5 -0.976 18.2-145.9-127.0 149.5 -13.3 4.9 20.7 65 65 A E E -EK 14 70B 60 -51,-3.4 -51,-2.9 -2,-0.4 2,-0.8 -0.977 12.6-168.4-115.2 114.8 -13.1 4.9 24.5 66 66 A I E > S-EK 13 69B 0 3,-3.4 3,-0.6 -2,-0.5 -53,-0.2 -0.824 75.9 -32.5-107.9 93.2 -9.6 4.2 25.9 67 67 A X T 3 S- 0 0 57 -55,-1.0 -1,-0.2 -2,-0.8 3,-0.1 0.894 124.6 -50.6 56.7 50.6 -9.6 3.5 29.6 68 68 A G T 3 S+ 0 0 52 1,-0.3 2,-0.6 -3,-0.1 -1,-0.2 0.644 112.8 122.6 65.2 12.1 -12.5 5.9 29.8 69 69 A H E < - K 0 66B 63 -3,-0.6 -3,-3.4 0, 0.0 2,-0.3 -0.881 59.3-133.1 -99.1 137.2 -10.7 8.6 27.9 70 70 A K E + K 0 65B 121 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.689 31.9 163.8 -90.5 142.6 -12.7 9.6 24.9 71 71 A A E - K 0 64B 2 -7,-1.6 -7,-1.8 -2,-0.3 2,-0.3 -0.876 18.0-159.4-144.2 162.0 -11.3 10.0 21.4 72 72 A I E + K 0 63B 71 -9,-0.3 2,-0.3 -2,-0.3 -11,-0.1 -0.874 41.1 89.7-150.3 116.6 -13.0 10.2 17.9 73 73 A G E - K 0 62B 8 -11,-2.4 -11,-1.4 -2,-0.3 16,-0.1 -0.982 68.1 -20.9-179.7-170.9 -11.1 9.5 14.7 74 74 A T E + 0 0 41 -2,-0.3 2,-0.3 -13,-0.2 -14,-0.2 -0.278 51.0 178.3 -61.8 140.8 -9.6 7.4 11.8 75 75 A V E - K 0 59B 0 -16,-1.6 -16,-1.8 -45,-0.1 2,-0.3 -0.905 10.0-158.6-152.0 123.7 -9.5 3.9 12.9 76 76 A L E -gK 32 58B 6 -45,-3.6 -43,-3.3 -2,-0.3 2,-0.4 -0.851 1.6-157.4-113.3 142.3 -8.2 1.2 10.4 77 77 A V E +gK 33 57B 1 -20,-1.5 -20,-1.6 -2,-0.3 -43,-0.2 -0.981 35.2 101.6-129.3 141.6 -8.8 -2.5 10.3 78 78 A G S S- 0 0 8 -45,-2.6 2,-1.6 -2,-0.4 -43,-0.4 -0.880 76.4 -28.3-179.6-161.0 -6.8 -5.3 8.7 79 79 A P + 0 0 92 0, 0.0 72,-0.4 0, 0.0 -45,-0.1 -0.533 69.2 151.5 -78.4 70.3 -4.3 -8.0 9.4 80 80 A T - 0 0 15 -2,-1.6 -45,-0.1 -47,-0.2 -2,-0.1 -0.817 52.1-130.1-105.0 137.8 -2.4 -6.8 12.5 81 81 A P S S- 0 0 76 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.624 93.6 -0.2 -58.5 -15.6 -0.9 -9.2 15.0 82 82 A V S S- 0 0 41 -50,-0.1 2,-0.6 -59,-0.0 -60,-0.1 -0.934 91.0 -84.5-160.9 172.8 -2.6 -7.1 17.7 83 83 A N - 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