==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-JAN-98 2BPX . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR S.MUNSHI,Z.CHEN . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9915.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 144 72.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.4 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 3.0 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 . 37 18.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 3.0 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 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 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 2 2 3 0 1 1 3 1 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 2 0 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 98 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 169.8 30.6 40.3 3.9 2 2 A Q E -A 198 0A 127 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.978 360.0-157.8-125.2 118.7 30.0 37.4 1.5 3 3 A I E -A 197 0A 38 194,-3.0 194,-2.7 -2,-0.5 2,-0.2 -0.850 9.3-151.7 -99.1 125.4 28.9 34.0 2.9 4 4 A T E -A 196 0A 63 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.542 12.3-134.4 -89.5 164.6 29.6 31.0 0.7 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 -2,-0.2 185,-0.1 0.016 74.1 104.2-110.4 26.0 27.5 27.8 0.7 6 6 A W S S+ 0 0 164 184,-0.1 2,-0.2 2,-0.1 -1,-0.2 0.887 96.4 21.7 -70.0 -39.6 30.1 25.0 0.9 7 7 A Q S S- 0 0 139 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.681 113.9 -69.5-116.7 174.8 29.2 24.6 4.5 8 8 A R - 0 0 113 -2,-0.2 2,-1.8 1,-0.1 119,-0.1 -0.510 48.8-120.0 -69.6 128.8 26.1 25.6 6.4 9 9 A P + 0 0 4 0, 0.0 15,-2.9 0, 0.0 2,-0.5 -0.486 47.1 169.4 -72.2 85.4 25.8 29.4 6.7 10 10 A L E +D 23 0B 70 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.872 8.0 179.5-104.1 128.8 25.8 29.7 10.5 11 11 A V E -D 22 0B 11 11,-3.1 11,-2.9 -2,-0.5 2,-0.3 -0.927 31.7-106.8-127.3 153.2 26.1 33.1 12.2 12 12 A T E -D 21 0B 74 -2,-0.3 55,-1.9 9,-0.2 2,-0.3 -0.613 36.6-170.9 -80.7 133.5 26.2 34.2 15.8 13 13 A I E -DE 20 66B 1 7,-2.8 7,-2.6 -2,-0.3 2,-0.7 -0.936 19.3-138.7-125.3 148.1 23.1 36.0 17.0 14 14 A K E -DE 19 65B 89 51,-1.2 51,-1.7 -2,-0.3 2,-0.9 -0.905 20.1-179.4-109.7 103.6 22.4 37.8 20.3 15 15 A I E > S-D 18 0B 7 3,-2.4 3,-1.0 -2,-0.7 49,-0.1 -0.829 76.7 -31.6-105.0 91.0 18.9 37.1 21.5 16 16 A G T 3 S- 0 0 71 -2,-0.9 2,-0.9 47,-0.4 -1,-0.2 0.985 124.5 -43.3 64.4 58.7 18.6 39.0 24.8 17 17 A G T 3 S+ 0 0 59 1,-0.2 2,-0.3 -3,-0.2 -1,-0.3 -0.091 116.0 111.2 82.6 -39.3 22.2 38.9 25.9 18 18 A Q E < -D 15 0B 111 -3,-1.0 -3,-2.4 -2,-0.9 2,-0.8 -0.520 61.1-144.6 -73.4 130.4 22.6 35.3 25.0 19 19 A L E +D 14 0B 118 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.863 30.4 166.5 -98.9 108.2 24.8 34.5 22.1 20 20 A K E -D 13 0B 43 -7,-2.6 -7,-2.8 -2,-0.8 2,-0.4 -0.630 35.1-112.1-112.6 174.7 23.5 31.6 20.1 21 21 A E E -D 12 0B 120 -9,-0.2 62,-0.5 -2,-0.2 2,-0.3 -0.907 36.0-175.3-110.6 138.3 24.4 30.2 16.7 22 22 A A E -D 11 0B 0 -11,-2.9 -11,-3.1 -2,-0.4 2,-0.5 -0.970 24.5-121.6-138.5 153.7 21.8 30.4 13.9 23 23 A L E -Df 10 84B 4 60,-2.9 62,-2.8 -2,-0.3 2,-1.1 -0.781 22.5-131.8 -95.4 125.7 21.4 29.3 10.3 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.7 -2,-0.5 62,-0.1 -0.662 33.9-171.2 -76.6 103.8 20.8 32.0 7.6 25 25 A D > + 0 0 13 60,-2.3 3,-1.0 -2,-1.1 62,-0.2 -0.820 24.5 176.1-108.5 103.6 17.8 30.3 5.9 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.2 61,-0.1 0.753 85.7 56.3 -73.1 -24.7 16.5 31.8 2.6 27 27 A G T 3 S+ 0 0 11 96,-0.1 2,-0.6 81,-0.1 -1,-0.2 0.501 90.6 89.9 -85.2 -2.0 13.9 29.1 2.2 28 28 A A < - 0 0 16 -3,-1.0 59,-3.0 57,-0.2 60,-0.2 -0.852 55.3-168.9-101.1 118.1 12.4 29.9 5.6 29 29 A D S S+ 0 0 51 -2,-0.6 59,-1.6 57,-0.2 2,-0.2 0.922 75.3 38.8 -67.5 -45.3 9.7 32.5 5.6 30 30 A D S S- 0 0 48 57,-0.1 2,-0.4 56,-0.1 57,-0.1 -0.635 84.2-116.1-105.8 164.7 9.7 32.8 9.4 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.2 -2,-0.2 2,-0.4 -0.805 32.2-168.9 -97.6 135.5 12.4 32.8 12.0 32 32 A V E -gH 76 84B 9 52,-2.2 52,-3.3 -2,-0.4 2,-0.3 -0.996 2.9-172.0-131.6 127.0 12.2 29.9 14.4 33 33 A L E -g 77 0B 0 43,-2.7 45,-2.0 -2,-0.4 47,-0.2 -0.750 32.8 -85.6-115.2 164.2 14.3 29.6 17.5 34 34 A E - 0 0 80 -2,-0.3 2,-0.2 43,-0.2 -1,-0.1 -0.168 64.3 -69.8 -63.3 161.7 14.8 26.8 20.0 35 35 A E S S+ 0 0 116 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.337 80.8 129.4 -57.9 114.0 12.4 26.2 22.9 36 36 A M - 0 0 28 -2,-0.2 2,-0.6 -3,-0.1 -3,-0.1 -0.962 59.7 -93.9-159.3 168.1 12.9 29.1 25.3 37 37 A S - 0 0 106 -2,-0.3 -2,-0.0 2,-0.0 0, 0.0 -0.836 37.7-176.8 -98.7 118.2 11.0 31.7 27.3 38 38 A L - 0 0 23 -2,-0.6 2,-0.3 2,-0.1 39,-0.0 -0.858 33.5-104.9-111.5 146.7 10.6 35.1 25.7 39 39 A P S S+ 0 0 115 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 -0.542 78.9 47.3 -70.8 131.0 8.9 38.1 27.3 40 40 A G S S- 0 0 59 -2,-0.3 2,-0.3 19,-0.1 -2,-0.1 -0.665 89.9 -53.5 131.9 172.3 5.5 38.7 25.9 41 41 A R - 0 0 195 -2,-0.2 19,-0.5 19,-0.1 2,-0.3 -0.702 53.6-158.3 -85.9 138.8 2.1 37.4 24.8 42 42 A W E -I 59 0B 124 -2,-0.3 17,-0.2 17,-0.1 15,-0.1 -0.827 11.0-148.7-121.0 161.2 2.3 34.5 22.4 43 43 A K E -I 58 0B 64 15,-1.0 15,-2.8 -2,-0.3 2,-0.2 -0.995 25.6-117.7-129.8 127.7 -0.0 32.9 19.9 44 44 A P E +I 57 0B 92 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.471 39.8 175.5 -66.5 126.0 -0.0 29.2 19.0 45 45 A K E -I 56 0B 73 11,-2.4 11,-2.8 -2,-0.2 2,-0.6 -0.979 23.5-141.2-132.0 143.2 0.8 28.9 15.3 46 46 A M E -I 55 0B 105 -2,-0.4 2,-0.4 9,-0.2 9,-0.2 -0.941 21.9-177.7-110.2 119.8 1.3 25.7 13.4 47 47 A I E -I 54 0B 25 7,-1.9 7,-2.7 -2,-0.6 2,-0.3 -0.945 10.0-152.0-119.5 138.8 4.1 25.7 10.8 48 48 A G E +I 53 0B 40 -2,-0.4 5,-0.3 5,-0.3 2,-0.1 -0.798 20.8 157.3-110.2 154.3 5.0 22.8 8.5 49 49 A G - 0 0 33 3,-1.6 102,-0.1 -2,-0.3 4,-0.1 -0.133 60.8 -43.1-136.0-128.4 8.3 21.9 6.9 50 50 A I S S+ 0 0 32 100,-0.2 101,-0.1 102,-0.1 3,-0.1 0.923 134.0 31.6 -81.6 -50.5 9.9 18.8 5.4 51 51 A G S S- 0 0 24 99,-2.0 100,-0.3 101,-0.4 2,-0.3 0.994 124.4 -79.0 -71.0 -65.5 8.9 16.3 8.0 52 52 A G - 0 0 25 98,-1.1 -3,-1.6 100,-0.1 -1,-0.3 -0.870 61.8 -40.2-172.2-158.0 5.6 17.8 9.0 53 53 A F E -I 48 0B 142 -5,-0.3 2,-0.3 -2,-0.3 -5,-0.3 -0.554 44.9-166.5 -91.5 149.4 4.0 20.5 11.1 54 54 A I E -I 47 0B 19 -7,-2.7 -7,-1.9 -2,-0.2 2,-0.6 -0.905 23.6-114.8-130.0 160.2 5.0 21.6 14.5 55 55 A K E +I 46 0B 142 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.880 40.9 172.7 -99.4 122.0 3.4 23.7 17.2 56 56 A V E -I 45 0B 4 -11,-2.8 -11,-2.4 -2,-0.6 2,-0.6 -0.808 33.4-118.6-125.2 166.4 5.2 27.0 17.9 57 57 A R E -IJ 44 77B 56 20,-2.9 20,-1.8 -2,-0.3 2,-0.7 -0.935 27.3-142.6-109.0 116.5 4.6 30.1 20.0 58 58 A Q E -IJ 43 76B 37 -15,-2.8 -15,-1.0 -2,-0.6 2,-0.5 -0.721 16.4-171.7 -86.0 112.1 4.5 33.3 17.9 59 59 A Y E -IJ 42 75B 7 16,-2.6 16,-2.8 -2,-0.7 3,-0.3 -0.908 15.2-140.7-104.5 125.5 6.1 36.3 19.6 60 60 A D E + 0 0 62 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.566 68.2 3.6 -88.6 152.1 5.7 39.7 17.9 61 61 A Q E S+ 0 0 166 -2,-0.2 2,-0.3 1,-0.2 13,-0.2 0.887 76.5 158.8 39.8 67.4 8.2 42.5 17.5 62 62 A I E - J 0 73B 24 11,-3.1 11,-2.6 -3,-0.3 2,-0.4 -0.837 33.4-132.1-111.2 146.8 11.4 40.9 19.1 63 63 A L E + J 0 72B 77 -2,-0.3 2,-0.4 9,-0.2 -47,-0.4 -0.882 23.1 179.6-106.4 135.9 14.9 42.2 18.3 64 64 A I E - J 0 71B 0 7,-2.5 7,-1.4 -2,-0.4 2,-1.2 -0.996 26.8-134.0-133.4 134.7 17.8 39.9 17.4 65 65 A E E > -EJ 14 70B 48 -51,-1.7 -51,-1.2 -2,-0.4 2,-0.8 -0.736 23.9-166.0 -92.1 93.5 21.4 41.0 16.6 66 66 A I E 3 S-E 13 0B 0 3,-1.4 -53,-0.2 -2,-1.2 -54,-0.1 -0.704 70.5 -30.5 -83.8 106.4 22.2 39.0 13.5 67 67 A C T 3 S- 0 0 56 -55,-1.9 -1,-0.3 -2,-0.8 -54,-0.1 0.931 128.5 -40.0 50.0 57.5 26.0 39.2 13.0 68 68 A G S < S+ 0 0 61 -3,-0.5 2,-0.4 -56,-0.2 -1,-0.2 0.860 116.4 108.3 64.9 37.2 26.4 42.6 14.5 69 69 A H - 0 0 90 2,-0.0 -3,-1.4 -5,-0.0 2,-0.4 -0.975 66.2-128.3-145.5 128.9 23.3 44.2 13.1 70 70 A K E + J 0 65B 157 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.679 34.5 171.4 -81.5 126.8 20.1 45.1 14.9 71 71 A A E - J 0 64B 3 -7,-1.4 -7,-2.5 -2,-0.4 2,-0.4 -0.994 17.9-153.5-137.3 141.6 17.0 43.7 13.4 72 72 A I E + J 0 63B 99 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.922 34.1 113.7-117.6 141.7 13.4 43.6 14.6 73 73 A G E - 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