==== 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 15-JUN-99 1QRP . COMPND 2 MOLECULE: PEPSIN 3A; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.FUJINAGA,M.M.CHERNEY,N.I.TARASOVA,P.A.BARTLETT,J.E.HANSON, . 326 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13768.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 5.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 105 32.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.8 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 . 2 0.6 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 . 35 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.5 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 1 1 1 0 0 1 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 1 2 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 PARALLEL BRIDGES PER LADDER . 3 5 4 5 1 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 2 1 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 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 E V 0 0 174 0, 0.0 2,-2.4 0, 0.0 167,-0.1 0.000 360.0 360.0 360.0 -42.1 31.3 35.4 11.9 2 2 E D + 0 0 45 165,-0.3 165,-2.0 166,-0.1 2,-0.2 -0.269 360.0 162.6 -73.5 68.0 30.0 31.7 11.9 3 3 E E E -A 166 0A 68 -2,-2.4 163,-0.2 163,-0.2 161,-0.0 -0.518 26.3-162.6 -91.8 146.7 27.5 31.7 9.0 4 4 E Q E -A 165 0A 18 161,-1.9 161,-2.3 -2,-0.2 2,-0.1 -0.968 19.1-139.5-125.3 106.0 26.1 28.7 7.2 5 5 E P E -A 164 0A 92 0, 0.0 2,-0.4 0, 0.0 12,-0.4 -0.468 16.4-152.0 -72.8 138.0 24.5 29.5 3.7 6 6 E L - 0 0 12 157,-2.7 157,-0.4 10,-0.1 2,-0.4 -0.946 9.8-130.5-111.9 137.5 21.3 27.7 2.9 7 7 E E E -F 15 0B 116 8,-3.6 8,-2.0 -2,-0.4 2,-0.6 -0.762 19.8-139.3 -85.4 131.0 19.9 26.8 -0.5 8 8 E N E -F 14 0B 12 -2,-0.4 2,-0.8 6,-0.2 6,-0.2 -0.903 13.1-162.1 -93.2 113.5 16.2 27.7 -1.1 9 9 E Y E >> -F 13 0B 90 4,-3.0 3,-2.2 -2,-0.6 4,-1.2 -0.856 68.5 -45.7-105.0 94.4 14.3 25.0 -3.0 10 10 E L T 34 S- 0 0 85 -2,-0.8 -1,-0.1 1,-0.3 148,-0.1 0.714 98.5 -72.0 61.5 29.2 11.1 26.5 -4.4 11 11 E D T 34 S+ 0 0 23 2,-0.2 -1,-0.3 149,-0.1 3,-0.1 0.575 127.5 89.1 59.5 19.5 10.2 28.3 -1.2 12 12 E M T <4 S+ 0 0 54 -3,-2.2 2,-0.3 1,-0.3 -2,-0.2 0.702 88.7 19.8-111.5 -33.0 9.4 24.8 0.3 13 13 E E E < -F 9 0B 35 -4,-1.2 -4,-3.0 205,-0.1 2,-0.4 -0.995 55.8-159.9-148.4 144.1 12.7 23.5 1.7 14 14 E Y E +F 8 0B 7 -2,-0.3 17,-0.7 202,-0.2 2,-0.3 -0.992 21.8 164.8-132.5 127.5 16.0 25.0 2.9 15 15 E F E -FG 7 30B 7 -8,-2.0 -8,-3.6 -2,-0.4 2,-0.3 -0.969 15.5-164.1-146.3 156.4 19.1 23.0 3.2 16 16 E G E - G 0 29B 4 13,-2.3 13,-3.0 -2,-0.3 2,-0.4 -0.895 29.1 -97.8-137.5 163.3 22.9 23.4 3.6 17 17 E T E + G 0 28B 74 -12,-0.4 2,-0.3 -2,-0.3 11,-0.2 -0.696 36.1 179.9 -86.4 132.3 26.1 21.4 3.3 18 18 E I E - G 0 27B 3 9,-2.8 9,-2.3 -2,-0.4 2,-0.4 -0.925 20.8-133.5-124.0 154.3 27.8 19.8 6.3 19 19 E G E -HG 90 26B 6 71,-2.1 71,-3.5 -2,-0.3 2,-0.4 -0.923 19.1-171.4-106.8 133.1 30.9 17.7 6.5 20 20 E I E > +HG 89 25B 0 5,-2.5 5,-2.3 -2,-0.4 69,-0.2 -0.994 47.0 3.6-124.2 130.5 31.0 14.4 8.5 21 21 E G T 5S- 0 0 8 67,-2.3 40,-0.1 -2,-0.4 3,-0.1 -0.314 92.5 -43.8 98.2 174.9 34.2 12.4 9.2 22 22 E T T 5S+ 0 0 57 1,-0.3 40,-2.4 2,-0.1 41,-0.2 -0.951 135.4 22.8-123.7 110.4 38.0 12.6 8.6 23 23 E P T 5S- 0 0 101 0, 0.0 -1,-0.3 0, 0.0 -3,-0.1 0.627 119.3-103.1 -74.3 167.5 38.3 13.5 5.8 24 24 E A T 5 - 0 0 45 -2,-0.1 2,-0.5 -5,-0.1 -3,-0.2 -0.257 25.8-158.3 -66.2 127.6 34.9 15.1 5.4 25 25 E Q E < -G 20 0B 37 -5,-2.3 -5,-2.5 -2,-0.0 2,-0.3 -0.929 27.0-130.6 -96.6 126.2 32.2 13.4 3.5 26 26 E D E +G 19 0B 102 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.705 31.1 170.9 -88.7 138.0 29.7 16.1 2.4 27 27 E F E -G 18 0B 2 -9,-2.3 -9,-2.8 -2,-0.3 2,-0.4 -0.977 30.2-127.9-138.4 149.6 25.9 15.9 2.9 28 28 E T E -G 17 0B 27 -2,-0.3 91,-2.3 -11,-0.2 90,-1.1 -0.839 33.2-176.6 -97.5 131.3 23.0 18.3 2.4 29 29 E V E -Gi 16 119B 0 -13,-3.0 -13,-2.3 -2,-0.4 2,-0.4 -0.995 30.0-121.3-131.8 137.3 20.7 18.6 5.5 30 30 E V E -Gi 15 120B 13 89,-2.0 91,-3.0 -2,-0.4 2,-1.0 -0.723 27.7-134.5 -67.3 127.2 17.5 20.5 6.3 31 31 E F E - i 0 121B 7 -17,-0.7 2,-0.6 -2,-0.4 91,-0.2 -0.813 35.5-169.9 -89.5 98.3 18.3 22.8 9.3 32 32 E D E > - i 0 122B 11 89,-2.9 91,-2.4 -2,-1.0 3,-1.1 -0.871 33.7-177.3-110.8 111.2 15.2 21.9 11.2 33 33 E T T 3 S+ 0 0 0 -2,-0.6 157,-0.6 1,-0.2 92,-0.2 0.605 84.2 69.5 -82.5 3.3 13.9 23.7 14.3 34 34 E G T 3 S+ 0 0 15 155,-0.1 2,-0.3 90,-0.1 -1,-0.2 0.281 105.9 31.6 -97.3 -2.3 11.0 21.2 14.5 35 35 E S < - 0 0 10 -3,-1.1 89,-2.1 86,-0.1 88,-1.1 -0.938 61.9-145.6-149.3 172.2 13.2 18.2 15.5 36 36 E S + 0 0 1 92,-0.3 100,-0.3 86,-0.3 2,-0.3 0.505 61.2 97.1-128.4 -5.3 16.4 17.5 17.4 37 37 E N - 0 0 7 91,-0.2 85,-1.1 98,-0.1 2,-0.5 -0.609 55.1-146.2 -95.6 145.6 18.3 14.6 15.7 38 38 E L E +J 121 0B 7 -2,-0.3 64,-2.6 83,-0.2 2,-0.3 -0.937 32.6 157.9 -99.9 121.4 21.1 14.7 13.2 39 39 E W E -Jk 120 102B 0 81,-2.2 81,-1.4 -2,-0.5 64,-0.2 -0.983 17.7-178.5-142.5 152.9 21.0 11.9 10.7 40 40 E V E - k 0 103B 0 62,-2.1 64,-2.6 -2,-0.3 79,-0.2 -0.927 40.2 -89.9-131.5 160.5 22.4 11.2 7.2 41 41 E P - 0 0 0 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.329 48.4-167.9 -66.5 152.0 22.0 8.1 4.8 42 42 E S B > -n 56 0C 0 13,-0.3 3,-2.2 62,-0.3 15,-0.2 -0.958 38.9 -97.4-135.5 169.8 24.7 5.4 5.2 43 43 E V T 3 S+ 0 0 51 13,-2.3 14,-0.1 -2,-0.3 62,-0.1 0.640 116.7 69.1 -58.8 -18.7 26.0 2.3 3.5 44 44 E Y T 3 S+ 0 0 118 60,-0.3 2,-0.5 12,-0.3 -1,-0.3 0.630 84.9 90.6 -76.6 -9.7 23.8 0.2 5.8 45 45 E a < + 0 0 0 -3,-2.2 61,-0.2 59,-0.2 60,-0.1 -0.803 40.4 167.6 -98.9 130.2 20.8 1.5 4.0 46 46 E S + 0 0 110 59,-0.8 -1,-0.1 -2,-0.5 60,-0.1 0.181 38.9 123.5-122.7 5.7 19.3 -0.3 0.9 47 47 E S S >> S- 0 0 24 58,-0.3 3,-1.1 1,-0.1 4,-1.0 -0.429 77.4-106.1 -63.3 156.2 16.0 1.7 0.7 48 48 E L H >> S+ 0 0 121 1,-0.3 3,-1.2 2,-0.2 4,-0.8 0.886 120.8 53.2 -53.0 -42.7 15.1 3.5 -2.5 49 49 E A H 34 S+ 0 0 0 58,-0.6 -1,-0.3 1,-0.3 3,-0.2 0.790 104.5 56.5 -67.0 -30.4 15.9 6.9 -1.0 50 50 E a H X4 S+ 0 0 0 -3,-1.1 3,-0.7 57,-0.2 -1,-0.3 0.807 98.7 62.0 -70.8 -20.9 19.3 5.7 0.1 51 51 E T H << S+ 0 0 91 -3,-1.2 -2,-0.2 -4,-1.0 -1,-0.2 0.803 109.6 37.3 -81.0 -22.7 20.2 4.7 -3.5 52 52 E N T 3< S+ 0 0 74 -4,-0.8 2,-0.3 -3,-0.2 -1,-0.2 0.099 109.4 70.2-115.2 15.0 20.0 8.2 -5.0 53 53 E H S < S- 0 0 26 -3,-0.7 2,-0.2 -4,-0.1 65,-0.1 -0.861 95.1 -82.5-124.6 162.2 21.4 10.2 -2.0 54 54 E N - 0 0 93 -2,-0.3 2,-0.4 -26,-0.1 -2,-0.1 -0.509 45.9-150.6 -67.8 135.6 24.9 10.6 -0.5 55 55 E R - 0 0 108 -2,-0.2 2,-0.4 -15,-0.1 -13,-0.3 -0.890 11.7-124.7-117.6 123.9 25.7 7.7 1.9 56 56 E F B -n 42 0C 0 -15,-2.7 -13,-2.3 -2,-0.4 -12,-0.3 -0.639 19.1-157.5 -65.2 129.6 28.0 7.9 4.9 57 57 E N > - 0 0 34 -2,-0.4 3,-1.1 -15,-0.2 4,-0.2 -0.909 5.2-167.5-111.7 100.5 30.7 5.3 4.8 58 58 E P G > S+ 0 0 12 0, 0.0 3,-1.7 0, 0.0 6,-0.3 0.832 83.9 63.9 -54.0 -34.4 32.1 4.7 8.4 59 59 E E G 3 S+ 0 0 163 1,-0.3 5,-0.0 3,-0.0 -2,-0.0 0.796 96.9 57.3 -68.4 -24.3 35.1 2.7 7.1 60 60 E D G < S+ 0 0 95 -3,-1.1 2,-0.5 1,-0.0 -1,-0.3 0.462 91.2 85.0 -86.0 -4.5 36.5 5.8 5.3 61 61 E S X - 0 0 13 -3,-1.7 3,-1.0 -4,-0.2 -40,-0.1 -0.895 57.4-162.6-105.8 125.8 36.6 8.0 8.5 62 62 E S T 3 S+ 0 0 97 -40,-2.4 -1,-0.1 -2,-0.5 -3,-0.0 0.696 94.1 48.8 -74.3 -12.9 39.6 7.8 10.9 63 63 E T T 3 S+ 0 0 50 -41,-0.2 -1,-0.2 25,-0.1 2,-0.2 0.285 79.9 123.2-114.0 7.7 37.5 9.5 13.6 64 64 E Y < - 0 0 40 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.514 38.3-169.0 -75.8 135.3 34.4 7.3 13.5 65 65 E Q E -L 86 0B 103 21,-2.4 21,-2.8 -2,-0.2 2,-0.1 -0.999 13.4-141.1-126.2 121.2 33.3 5.6 16.7 66 66 E S E -L 85 0B 96 -2,-0.4 2,-0.3 19,-0.2 19,-0.2 -0.324 13.4-166.5 -80.1 151.9 30.5 2.9 16.7 67 67 E T E - 0 0 39 17,-0.7 19,-0.0 2,-0.1 16,-0.0 -0.904 27.9-131.4-121.3 172.1 27.8 2.3 19.1 68 68 E S E S+ 0 0 126 -2,-0.3 2,-0.3 15,-0.1 17,-0.1 0.188 76.1 105.3-101.0 12.7 25.3 -0.6 19.7 69 69 E E E - 0 0 125 15,-0.3 15,-2.6 1,-0.0 2,-0.2 -0.669 54.0-152.3-102.2 148.3 22.3 1.8 19.9 70 70 E T E -L 83 0B 83 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.602 0.9-151.4-115.3 165.0 19.6 2.5 17.3 71 71 E V E -L 82 0B 2 11,-2.6 11,-2.6 -2,-0.2 2,-0.4 -0.979 5.7-171.0-136.4 141.3 17.3 5.5 16.5 72 72 E S E -L 81 0B 72 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.985 11.6-177.2-135.0 120.1 13.9 5.6 14.9 73 73 E I E -L 80 0B 11 7,-2.5 7,-2.5 -2,-0.4 2,-0.4 -0.988 8.3-167.0-126.3 131.9 12.4 9.0 13.9 74 74 E T E -L 79 0B 116 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.968 9.7-174.8-118.4 125.3 9.0 9.8 12.5 75 75 E Y - 0 0 42 3,-2.6 3,-0.3 -2,-0.4 -40,-0.0 -0.595 44.8-101.3-106.4 169.1 8.2 13.2 10.9 76 76 E G S S+ 0 0 69 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.942 122.9 23.8 -52.2 -44.1 4.9 14.7 9.5 77 77 E T S S+ 0 0 91 -3,-0.0 -1,-0.3 34,-0.0 2,-0.1 -0.957 127.0 3.6-129.1 108.1 6.4 13.7 6.1 78 78 E G - 0 0 20 -2,-0.5 -3,-2.6 -3,-0.3 2,-0.3 -0.174 57.4-146.0 100.7 159.8 9.0 11.0 6.1 79 79 E S E -L 74 0B 35 29,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.969 9.1-169.8-158.5 151.3 10.6 8.5 8.6 80 80 E M E -L 73 0B 2 -7,-2.5 -7,-2.5 -2,-0.3 2,-0.3 -0.987 11.6-159.7-142.5 153.3 13.9 6.8 9.2 81 81 E T E +LM 72 106B 45 25,-2.2 24,-3.3 -2,-0.3 25,-1.7 -0.965 32.4 142.7-122.9 148.8 15.6 4.1 11.3 82 82 E G E -LM 71 104B 0 -11,-2.6 -11,-2.6 -2,-0.3 2,-0.3 -0.986 45.3 -92.1-162.3-177.9 19.3 3.9 11.8 83 83 E I E -LM 70 103B 32 20,-2.2 20,-3.2 -2,-0.3 2,-0.4 -0.750 37.5-121.9-108.7 144.0 22.2 3.2 14.0 84 84 E L E + M 0 102B 4 -15,-2.6 -17,-0.7 -2,-0.3 -15,-0.3 -0.761 36.6 163.8 -87.0 136.7 24.0 5.9 16.2 85 85 E G E -LM 66 101B 0 16,-2.4 16,-2.3 -2,-0.4 2,-0.4 -0.908 29.7-122.5-139.9 169.8 27.6 6.6 15.8 86 86 E Y E +LM 65 100B 84 -21,-2.8 -21,-2.4 -2,-0.3 2,-0.3 -0.944 42.0 131.5-117.3 140.8 30.1 9.4 16.8 87 87 E D E - M 0 99B 3 12,-2.0 12,-2.3 -2,-0.4 2,-0.5 -0.950 57.3 -70.8-167.0 176.9 32.2 11.6 14.5 88 88 E T E - 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