==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE PRODUCT 15-MAY-12 4F75 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR C.A.SCHIFFER,S.MITTAL,M.N.L.NALAM . 203 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9416.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 36.5 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 . 24 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 5.9 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 . 1 4 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 0 PARALLEL BRIDGES PER LADDER . 3 2 3 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 0 1 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 71 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 164.3 28.0 6.6 -3.7 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.958 360.0-165.0-105.3 127.5 24.3 6.1 -3.5 3 3 A I E -A 197 0A 32 194,-3.0 194,-2.2 -2,-0.5 2,-0.1 -0.962 4.1-154.4-119.7 120.0 23.4 2.9 -1.6 4 4 A T - 0 0 74 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.380 17.3-127.4 -87.7 176.1 19.9 1.4 -1.8 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.135 75.0 106.6-122.1 21.7 18.6 -0.8 1.0 6 6 A W S S+ 0 0 182 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.778 93.6 33.3 -68.3 -27.6 17.3 -4.1 -0.6 7 7 A K S S- 0 0 175 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.839 111.2 -80.5-119.9 161.0 20.4 -5.6 1.0 8 8 A R - 0 0 136 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.421 46.6-117.9 -58.5 134.4 22.2 -4.8 4.2 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.437 51.6 165.4 -78.9 70.1 24.4 -1.7 3.6 10 10 A L E +D 23 0B 67 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.651 7.7 174.0 -87.4 136.0 27.7 -3.5 4.4 11 11 A V E -D 22 0B 15 11,-2.9 11,-2.7 -2,-0.3 2,-0.4 -0.958 33.8-104.8-136.7 163.0 30.9 -1.8 3.4 12 12 A T E -D 21 0B 82 -2,-0.3 55,-2.0 9,-0.2 2,-0.3 -0.730 38.4-176.1 -88.6 137.8 34.7 -2.4 3.9 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.2 -2,-0.4 2,-0.4 -0.866 18.9-139.3-123.3 157.9 36.4 -0.2 6.4 14 14 A R E +DE 19 65B 102 51,-2.2 51,-2.3 -2,-0.3 2,-0.3 -0.991 29.4 161.3-116.3 131.9 40.1 0.2 7.4 15 15 A I E > -DE 18 64B 2 3,-2.6 3,-2.2 -2,-0.4 49,-0.1 -0.977 67.0 -1.4-151.4 134.3 41.0 0.6 11.1 16 16 A G T 3 S- 0 0 53 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.778 130.1 -59.3 53.9 28.5 44.3 0.1 13.0 17 17 A G T 3 S+ 0 0 56 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.421 117.0 107.4 84.5 1.1 45.7 -1.0 9.6 18 18 A Q E < -D 15 0B 124 -3,-2.2 -3,-2.6 0, 0.0 2,-0.3 -0.845 65.3-126.1-116.0 146.5 43.2 -3.9 9.2 19 19 A L E +D 14 0B 121 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.707 33.3 168.0 -90.3 143.4 40.3 -4.3 6.9 20 20 A K E -D 13 0B 54 -7,-2.2 -7,-3.0 -2,-0.3 2,-0.4 -0.963 34.0-117.5-146.8 158.2 36.8 -5.2 8.3 21 21 A E E +D 12 0B 118 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.885 38.0 177.3-101.0 134.7 33.2 -5.3 7.1 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.9 -2,-0.4 2,-0.5 -0.952 28.0-119.9-141.4 154.2 30.8 -3.0 8.8 23 23 A L E -Df 10 84B 9 60,-3.0 62,-3.2 -2,-0.3 2,-0.8 -0.807 22.5-130.2 -98.4 125.2 27.1 -2.0 8.5 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.694 36.0-174.8 -74.3 112.4 26.1 1.6 7.8 25 25 A D > + 0 0 3 60,-2.8 3,-1.7 -2,-0.8 62,-0.3 -0.841 28.2 179.1-127.9 94.5 23.6 2.2 10.6 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.664 84.9 66.0 -65.8 -14.9 21.6 5.4 10.8 27 27 A G T 3 S+ 0 0 1 177,-0.2 177,-2.1 81,-0.1 2,-0.5 0.474 88.0 82.4 -83.3 -4.3 19.9 3.9 13.9 28 28 A A B < -G 203 0B 0 -3,-1.7 59,-2.9 175,-0.3 175,-0.2 -0.900 59.1-162.7-107.9 126.7 23.1 4.0 15.9 29 29 A D S S+ 0 0 22 173,-3.0 59,-1.2 -2,-0.5 2,-0.3 0.839 80.5 34.0 -64.2 -37.3 24.4 7.1 17.7 30 30 A D S S- 0 0 41 172,-0.3 2,-0.5 57,-0.2 57,-0.2 -0.766 84.2-107.7-125.1 163.7 27.9 5.5 17.9 31 31 A T - 0 0 1 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.813 35.7-176.3 -95.4 128.0 30.2 3.2 16.1 32 32 A V E -hI 76 84B 0 52,-1.5 52,-3.0 -2,-0.5 2,-0.3 -0.990 1.4-172.1-133.7 121.0 30.6 -0.3 17.7 33 33 A L E -h 77 0B 1 43,-3.0 45,-2.5 -2,-0.4 47,-0.2 -0.820 29.9 -99.1-114.5 153.5 32.9 -3.0 16.5 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.185 68.1 -56.2 -62.5 161.8 33.4 -6.6 17.5 35 35 A E S S+ 0 0 110 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.084 80.9 135.4 -44.7 127.8 36.1 -7.6 19.9 36 36 A M - 0 0 24 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.949 54.6 -98.8-165.3 162.2 39.5 -6.4 18.5 37 37 A N - 0 0 148 -2,-0.3 0, 0.0 -21,-0.0 0, 0.0 -0.770 36.5-179.5 -87.8 136.3 42.7 -4.7 19.7 38 38 A L - 0 0 15 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.984 29.5-109.3-127.5 147.9 43.1 -1.0 19.1 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.433 74.0 27.7 -71.2 150.8 46.1 1.1 20.1 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.355 95.6 -33.1 102.6-174.8 45.9 3.7 22.8 41 41 A K - 0 0 92 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.459 52.5-168.7 -79.4 149.1 44.0 4.3 26.0 42 42 A W - 0 0 130 -2,-0.1 17,-0.2 17,-0.1 -2,-0.0 -0.944 10.5-146.2-133.9 162.5 40.4 3.2 26.4 43 43 A K E -J 58 0B 34 15,-1.6 15,-3.2 -2,-0.3 2,-0.2 -0.975 27.0-110.0-124.7 138.4 37.7 4.0 28.9 44 44 A P E +J 57 0B 106 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.500 46.5 165.5 -66.2 135.4 34.9 1.6 30.1 45 45 A K E -J 56 0B 87 11,-2.3 11,-2.7 -2,-0.2 2,-0.4 -0.922 28.4-137.1-142.4 162.5 31.4 2.6 28.9 46 46 A M E -J 55 0B 116 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.986 19.7-177.8-122.6 142.0 28.0 1.1 28.6 47 47 A I E -J 54 0B 5 7,-1.9 7,-2.7 -2,-0.4 2,-0.3 -0.959 8.8-153.0-135.2 154.6 25.6 1.4 25.6 48 48 A G E +J 53 0B 0 -2,-0.3 155,-3.0 5,-0.2 2,-0.2 -0.824 24.8 137.9-127.8 161.6 22.1 0.1 25.0 49 49 A G E > -Jk 52 203B 5 3,-1.7 3,-1.8 -2,-0.3 155,-0.2 -0.820 66.0 -18.4-163.0-148.8 19.8 -0.9 22.3 50 50 A I T 3 S+ 0 0 5 153,-0.5 101,-2.2 1,-0.3 102,-0.6 -0.505 132.1 28.8 -64.4 135.1 17.2 -3.6 21.6 51 51 A G T 3 S- 0 0 27 100,-0.2 -1,-0.3 -2,-0.2 2,-0.2 0.360 121.5 -95.5 89.2 -9.2 18.0 -6.4 24.0 52 52 A G E < -J 49 0B 27 -3,-1.8 -3,-1.7 100,-0.1 2,-0.3 -0.660 63.8 -17.4 110.5-155.3 19.4 -4.1 26.6 53 53 A F E -J 48 0B 111 -2,-0.2 2,-0.3 -5,-0.2 -5,-0.2 -0.673 45.2-170.9-101.2 147.2 22.9 -2.8 27.6 54 54 A I E -J 47 0B 19 -7,-2.7 -7,-1.9 -2,-0.3 2,-0.4 -0.926 25.5-115.3-127.2 159.9 26.4 -4.0 27.0 55 55 A K E +J 46 0B 166 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.808 40.0 173.8 -89.1 133.7 29.8 -3.2 28.2 56 56 A V E -J 45 0B 7 -11,-2.7 -11,-2.3 -2,-0.4 2,-0.5 -0.853 33.2-118.1-132.8 165.6 32.2 -1.7 25.7 57 57 A R E -JL 44 77B 37 20,-2.5 20,-2.1 -2,-0.3 2,-0.7 -0.940 28.9-143.7-101.7 126.5 35.7 -0.1 25.5 58 58 A Q E -JL 43 76B 40 -15,-3.2 -15,-1.6 -2,-0.5 2,-0.5 -0.839 16.0-174.2 -98.0 118.2 35.7 3.5 24.3 59 59 A Y E - L 0 75B 7 16,-2.8 16,-2.7 -2,-0.7 3,-0.3 -0.942 14.8-148.7-105.1 126.4 38.6 4.5 22.1 60 60 A D E + 0 0 95 -2,-0.5 14,-0.2 -19,-0.5 13,-0.1 -0.654 66.4 8.3 -96.9 149.2 38.7 8.2 21.1 61 61 A Q E S+ 0 0 165 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.878 77.8 164.7 57.6 47.6 40.0 9.9 18.0 62 62 A I E - L 0 73B 19 11,-2.5 11,-2.2 -3,-0.3 2,-0.3 -0.848 36.7-125.1 -95.8 125.6 40.6 6.7 16.0 63 63 A P E + L 0 72B 82 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.520 32.7 176.9 -68.2 133.5 41.1 7.0 12.2 64 64 A V E -EL 15 71B 5 7,-2.6 7,-2.3 -2,-0.3 2,-0.6 -0.997 19.9-151.1-138.1 129.5 38.7 4.9 10.2 65 65 A E E -EL 14 70B 46 -51,-2.3 -51,-2.2 -2,-0.4 2,-0.6 -0.925 16.2-167.7-102.1 124.2 38.5 4.8 6.4 66 66 A I E > -EL 13 69B 0 3,-3.2 3,-2.2 -2,-0.6 -53,-0.2 -0.942 69.0 -28.8-121.9 109.9 35.0 4.0 5.2 67 67 A C T 3 S- 0 0 62 -55,-2.0 -1,-0.2 -2,-0.6 -54,-0.1 0.881 128.9 -47.2 52.6 37.7 34.4 3.1 1.6 68 68 A G T 3 S+ 0 0 52 1,-0.2 2,-0.4 -56,-0.2 -1,-0.3 0.446 116.3 115.0 85.7 -0.3 37.4 5.3 0.8 69 69 A H E < - L 0 66B 66 -3,-2.2 -3,-3.2 0, 0.0 2,-0.3 -0.871 62.3-125.8-106.8 140.5 36.3 8.3 3.0 70 70 A K E + L 0 65B 154 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.609 31.4 167.2 -92.5 136.6 38.3 9.4 6.0 71 71 A A E - 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