==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/PEPTIDE 13-SEP-10 3OTS . COMPND 2 MOLECULE: MULTI-DRUG RESISTANT HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Z.LIU,Y.WANG,J.BRUNZELLE,I.A.KOVARI,L.C.KOVARI . 205 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10888.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 66.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 33.7 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 . 1 0.5 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 . 31 15.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 3.9 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 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 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 . 2 3 2 0 0 4 0 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 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 73 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 163.2 26.9 -11.6 7.0 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.979 360.0-162.3-107.2 122.0 26.5 -11.4 3.3 3 3 A I E -A 197 0A 32 194,-3.0 194,-2.4 -2,-0.5 2,-0.1 -0.917 4.5-152.3-113.2 114.8 23.1 -9.9 2.5 4 4 A T - 0 0 73 -2,-0.6 3,-0.4 192,-0.2 192,-0.1 -0.419 16.6-130.3 -80.0 161.9 21.5 -10.3 -1.0 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.134 74.7 107.6-110.8 23.3 19.1 -7.6 -2.1 6 6 A W S S+ 0 0 173 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.809 92.1 30.5 -66.6 -29.1 16.1 -9.6 -3.4 7 7 A Q S S- 0 0 158 -3,-0.4 0, 0.0 180,-0.0 0, 0.0 -0.771 111.3 -75.6-117.4 169.1 14.3 -8.4 -0.3 8 8 A R - 0 0 109 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.478 47.7-119.2 -65.6 130.9 14.6 -5.2 1.7 9 9 A P + 0 0 4 0, 0.0 15,-3.1 0, 0.0 2,-0.4 -0.473 49.5 166.1 -77.0 74.7 17.8 -5.4 3.9 10 10 A I E +D 23 0B 89 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.781 9.3 179.4 -93.7 129.2 16.1 -5.1 7.3 11 11 A V E -D 22 0B 13 11,-2.9 11,-2.5 -2,-0.4 2,-0.3 -0.863 30.4-102.8-129.0 160.8 18.2 -6.0 10.3 12 12 A T E -D 21 0B 69 -2,-0.3 55,-2.8 9,-0.2 2,-0.3 -0.677 38.7-175.2 -83.1 139.4 17.8 -6.1 14.1 13 13 A I E -DE 20 66B 2 7,-2.6 7,-2.7 -2,-0.3 2,-0.5 -0.942 20.8-144.3-132.0 154.0 19.3 -3.3 16.1 14 14 A K E +DE 19 65B 99 51,-2.3 51,-2.3 -2,-0.3 2,-0.3 -0.988 33.8 155.7-117.9 121.3 19.7 -2.6 19.8 15 15 A I E > -D 18 0B 3 3,-2.3 3,-2.2 -2,-0.5 22,-0.2 -0.992 61.7 -2.3-148.7 136.7 19.4 1.1 20.8 16 16 A G T 3 S- 0 0 37 47,-0.5 21,-0.2 -2,-0.3 3,-0.1 0.777 128.1 -57.8 59.0 29.0 18.5 2.9 24.0 17 17 A G T 3 S+ 0 0 81 1,-0.3 2,-0.3 19,-0.1 -1,-0.3 0.549 117.5 108.0 77.0 10.6 17.8 -0.4 25.7 18 18 A Q E < -D 15 0B 64 -3,-2.2 -3,-2.3 0, 0.0 2,-0.5 -0.842 66.6-129.5-118.5 151.8 15.2 -1.4 23.0 19 19 A L E +D 14 0B 122 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.901 40.4 160.7 -95.7 130.5 15.2 -4.0 20.2 20 20 A K E -D 13 0B 22 -7,-2.7 -7,-2.6 -2,-0.5 2,-0.4 -0.827 34.8-121.2-138.5 176.0 14.1 -2.5 16.9 21 21 A E E +D 12 0B 105 -2,-0.3 2,-0.3 -9,-0.2 62,-0.2 -0.955 30.4 177.6-119.5 145.5 14.4 -3.2 13.1 22 22 A A E -D 11 0B 2 -11,-2.5 -11,-2.9 -2,-0.4 2,-0.5 -0.985 29.1-113.2-148.3 158.2 15.9 -0.9 10.6 23 23 A L E -Df 10 84B 12 60,-2.9 62,-2.9 -2,-0.3 2,-0.8 -0.781 24.0-130.9 -95.2 123.9 16.7 -0.8 6.9 24 24 A L E - f 0 85B 0 -15,-3.1 2,-0.6 -2,-0.5 62,-0.2 -0.667 36.3-174.5 -73.1 109.3 20.4 -0.8 5.8 25 25 A N > - 0 0 0 60,-2.9 3,-1.9 -2,-0.8 62,-0.4 -0.850 26.8-179.7-123.8 95.9 20.2 2.1 3.4 26 26 A T T 3 S+ 0 0 1 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.650 85.5 63.5 -69.8 -13.8 23.2 3.0 1.3 27 27 A G T 3 S+ 0 0 2 176,-0.2 2,-0.5 81,-0.1 -1,-0.3 0.508 90.1 81.8 -83.7 -4.4 21.2 5.9 -0.2 28 28 A A < - 0 0 0 -3,-1.9 59,-3.1 174,-0.3 174,-0.3 -0.892 59.3-163.3-107.8 128.3 20.9 7.6 3.2 29 29 A D S S+ 0 0 28 172,-3.1 59,-1.5 -2,-0.5 2,-0.2 0.876 77.4 39.3 -68.4 -38.8 23.8 9.8 4.6 30 30 A D S S- 0 0 42 171,-0.3 2,-0.5 57,-0.2 57,-0.1 -0.675 80.5-115.0-118.0 163.9 22.4 9.6 8.1 31 31 A T - 0 0 0 43,-0.4 45,-2.9 -2,-0.2 2,-0.5 -0.867 31.1-174.4 -99.6 127.0 20.7 7.2 10.5 32 32 A V E +gH 76 84B 9 52,-1.6 52,-2.9 -2,-0.5 2,-0.4 -0.988 4.4 176.8-128.2 123.7 17.1 8.1 11.4 33 33 A L E -g 77 0B 0 43,-2.7 45,-1.8 -2,-0.5 3,-0.3 -0.974 16.8-142.1-130.3 142.5 15.1 6.2 14.0 34 34 A E S S+ 0 0 48 -2,-0.4 49,-0.0 43,-0.2 43,-0.0 -0.676 72.9 12.5 -98.5 155.2 11.6 6.7 15.5 35 35 A E S S+ 0 0 150 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.869 81.9 134.4 48.9 50.5 10.3 6.2 19.0 36 36 A V - 0 0 5 -3,-0.3 2,-0.7 2,-0.0 -1,-0.2 -0.969 45.9-148.1-122.6 144.1 13.6 5.8 20.9 37 37 A N - 0 0 129 -2,-0.4 -22,-0.0 -21,-0.2 0, 0.0 -0.909 21.7-173.3-115.2 99.2 14.3 7.6 24.1 38 38 A L - 0 0 12 -2,-0.7 2,-0.1 2,-0.1 -2,-0.0 -0.749 15.4-135.0 -95.8 143.1 18.0 8.3 24.2 39 39 A P + 0 0 110 0, 0.0 -1,-0.0 0, 0.0 -23,-0.0 -0.388 63.1 34.2 -85.7 169.2 19.8 9.8 27.3 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.0 2,-0.0 -0.200 96.3 -16.0 79.9-174.2 22.3 12.6 27.2 41 41 A R + 0 0 219 19,-0.1 19,-0.5 18,-0.0 2,-0.3 -0.274 53.5 169.5 -85.6 152.9 22.6 15.7 25.0 42 42 A W - 0 0 127 17,-0.2 17,-0.2 -2,-0.0 15,-0.1 -0.950 16.3-157.3-144.8 165.2 21.0 16.5 21.7 43 43 A K E -I 58 0B 97 15,-1.5 15,-3.4 -2,-0.3 2,-0.1 -0.979 33.7-101.2-138.1 149.0 20.5 19.4 19.3 44 44 A P E -I 57 0B 81 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.448 38.0-171.1 -68.8 148.3 17.8 20.0 16.6 45 45 A K E -I 56 0B 72 11,-2.5 11,-2.9 -2,-0.1 2,-0.5 -0.997 18.4-136.6-138.6 136.9 18.7 19.3 13.0 46 46 A L E +I 55 0B 105 -2,-0.4 9,-0.2 9,-0.2 2,-0.2 -0.857 32.4 171.7 -92.4 126.0 16.8 20.0 9.8 47 47 A I E +I 54 0B 21 7,-3.0 7,-2.2 -2,-0.5 2,-0.1 -0.627 42.2 31.9-125.0-176.8 16.8 17.1 7.3 48 48 A G E -I 53 0B 54 -2,-0.2 5,-0.1 5,-0.2 3,-0.1 -0.482 56.0-160.2 61.7-135.4 15.1 16.3 4.1 49 49 A G + 0 0 39 3,-0.7 2,-0.5 1,-0.5 3,-0.2 0.175 51.1 113.0 138.6 -17.7 14.4 19.4 2.1 50 50 A I S S- 0 0 150 1,-0.2 -1,-0.5 0, 0.0 0, 0.0 -0.788 96.0 -3.3 -82.1 129.7 11.7 18.3 -0.3 51 51 A G S S- 0 0 101 -2,-0.5 2,-0.3 -3,-0.1 -1,-0.2 0.341 139.5 -41.6 74.5 -4.3 8.3 20.1 0.5 52 52 A G S S- 0 0 37 -3,-0.2 -3,-0.7 2,-0.0 2,-0.3 -0.914 84.4 -69.9 141.1-166.3 9.9 21.8 3.5 53 53 A F E -I 48 0B 138 -2,-0.3 2,-0.4 -5,-0.1 -5,-0.2 -0.861 31.9-135.3-118.0 159.1 12.3 20.4 6.1 54 54 A V E -I 47 0B 73 -7,-2.2 -7,-3.0 -2,-0.3 2,-0.5 -0.950 18.6-139.8-110.6 136.4 11.8 17.8 8.9 55 55 A K E +I 46 0B 150 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.811 27.6 171.3-100.0 128.9 13.2 18.6 12.3 56 56 A V E -I 45 0B 5 -11,-2.9 -11,-2.5 -2,-0.5 2,-0.6 -0.822 37.0-105.2-127.0 168.2 14.8 15.8 14.2 57 57 A R E -IJ 44 77B 91 20,-2.5 20,-2.8 -2,-0.3 2,-0.6 -0.892 31.3-147.2 -96.2 122.6 16.9 15.5 17.4 58 58 A Q E -IJ 43 76B 32 -15,-3.4 -15,-1.5 -2,-0.6 2,-0.5 -0.834 15.2-174.9 -92.5 117.2 20.6 14.8 16.7 59 59 A Y E - J 0 75B 6 16,-2.4 16,-2.5 -2,-0.6 3,-0.4 -0.953 15.1-146.5-109.7 126.2 22.3 12.7 19.3 60 60 A D E + 0 0 78 -2,-0.5 14,-0.1 -19,-0.5 -19,-0.1 -0.605 68.6 7.6 -93.0 153.5 26.1 12.3 18.8 61 61 A Q E S+ 0 0 159 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.886 78.7 175.7 50.2 51.1 28.3 9.2 19.6 62 62 A V E - J 0 73B 12 11,-2.3 11,-1.7 -3,-0.4 2,-0.3 -0.763 30.9-125.6 -87.7 126.5 25.3 6.9 20.5 63 63 A P E + J 0 72B 95 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.590 41.5 166.7 -70.0 133.4 26.2 3.3 21.3 64 64 A I E - J 0 71B 6 7,-2.4 7,-3.1 -2,-0.3 2,-0.5 -0.993 31.3-142.0-148.9 143.0 24.2 1.0 19.0 65 65 A E E -EJ 14 70B 48 -51,-2.3 -51,-2.3 -2,-0.3 2,-0.5 -0.938 18.3-171.5-108.5 128.4 24.3 -2.6 18.1 66 66 A I E > S-EJ 13 69B 0 3,-2.5 3,-2.0 -2,-0.5 -53,-0.2 -0.971 71.3 -27.8-128.5 110.6 23.5 -3.5 14.5 67 67 A C T 3 S- 0 0 46 -55,-2.8 -1,-0.1 -2,-0.5 -54,-0.1 0.904 130.3 -43.0 49.0 49.8 23.1 -7.1 13.5 68 68 A G T 3 S+ 0 0 57 -56,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.358 113.6 116.7 84.6 -4.7 25.5 -8.1 16.3 69 69 A H E < - J 0 66B 64 -3,-2.0 -3,-2.5 2,-0.0 2,-0.7 -0.885 55.4-148.6-103.6 114.9 28.1 -5.4 15.8 70 70 A K E + J 0 65B 173 -2,-0.6 -5,-0.2 -5,-0.2 2,-0.2 -0.747 36.4 150.4 -85.2 114.6 28.5 -2.9 18.7 71 71 A V E - 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