==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-MAR-08 3CNQ . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR D.T.GALLAGHER,P.N.BRYAN . 335 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12951.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 238 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 11.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 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 . 26 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 78 23.3 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 3 0 1 0 1 1 1 0 2 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 4 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 0 PARALLEL BRIDGES PER LADDER . 3 1 1 1 3 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 1 0 0 0 0 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 9 P E 0 0 180 0, 0.0 42,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-109.8 4.9 11.4 7.3 2 10 P K + 0 0 92 40,-0.1 41,-2.4 60,-0.1 2,-0.5 0.629 360.0 84.9 -98.2 -18.3 6.3 9.4 4.4 3 11 P K E +A 42 0A 83 39,-0.2 60,-2.6 60,-0.1 2,-0.3 -0.770 53.6 159.7 -95.1 122.7 5.5 5.7 4.3 4 12 P Y E -AB 41 62A 30 37,-3.1 37,-2.5 -2,-0.5 2,-0.4 -0.865 38.2-134.8-132.0 165.3 2.2 4.7 2.7 5 13 P I E -AB 40 61A 0 56,-2.9 56,-2.5 -2,-0.3 2,-0.5 -0.997 22.1-154.0-118.1 130.3 0.2 1.9 1.1 6 14 P V E -AB 39 60A 0 33,-3.5 33,-2.0 -2,-0.4 2,-0.3 -0.933 6.3-151.8-105.9 118.2 -1.6 2.9 -2.1 7 15 P G E -AB 38 59A 0 52,-2.8 51,-2.3 -2,-0.5 52,-1.4 -0.744 15.1-151.3 -88.6 139.8 -4.8 0.8 -3.0 8 16 P F E - B 0 57A 10 29,-2.7 49,-0.2 -2,-0.3 3,-0.1 -0.815 10.1-125.5-111.3 152.1 -5.7 0.4 -6.7 9 17 P K > - 0 0 111 47,-2.8 3,-0.6 -2,-0.3 -1,-0.1 -0.111 58.1 -57.7 -74.1-178.2 -8.8 -0.1 -8.7 10 18 P Q T 3 S+ 0 0 183 1,-0.2 -1,-0.2 2,-0.1 0, 0.0 -0.249 114.0 41.1 -69.4 154.5 -9.1 -3.1 -11.1 11 19 P G T 3 S+ 0 0 56 -3,-0.1 -1,-0.2 1,-0.0 3,-0.2 0.549 83.7 98.4 91.8 8.1 -6.8 -3.7 -14.0 12 20 P F < + 0 0 48 -3,-0.6 6,-0.2 1,-0.1 -2,-0.1 -0.155 36.0 125.7-116.8 34.6 -3.5 -2.8 -12.2 13 21 P K + 0 0 185 4,-0.1 2,-0.1 24,-0.1 -1,-0.1 0.890 53.8 84.9 -59.5 -38.3 -2.4 -6.4 -11.3 14 22 P S S > S- 0 0 50 -3,-0.2 4,-1.8 1,-0.1 3,-0.3 -0.406 77.6-139.2 -69.4 134.2 1.0 -5.8 -13.0 15 23 P a H > S+ 0 0 53 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.886 104.4 58.7 -60.5 -36.4 3.6 -4.2 -10.8 16 24 P A H > S+ 0 0 60 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.894 105.6 50.0 -58.5 -40.5 4.8 -2.1 -13.7 17 25 P K H > S+ 0 0 114 -3,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.906 113.4 43.9 -66.3 -44.2 1.2 -0.7 -14.0 18 26 P K H X S+ 0 0 3 -4,-1.8 4,-1.8 -6,-0.2 -2,-0.2 0.926 112.7 52.9 -63.7 -46.6 1.0 0.2 -10.2 19 27 P E H X S+ 0 0 79 -4,-3.0 4,-3.8 1,-0.2 5,-0.3 0.883 103.0 57.5 -61.3 -38.8 4.5 1.6 -10.2 20 28 P D H X S+ 0 0 94 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.904 105.7 49.9 -58.1 -44.6 3.7 4.0 -13.2 21 29 P V H < S+ 0 0 8 -4,-1.3 4,-0.4 -3,-0.2 -1,-0.2 0.903 118.7 39.9 -60.8 -40.4 0.8 5.6 -11.3 22 30 P I H ><>S+ 0 0 0 -4,-1.8 5,-2.2 2,-0.1 3,-0.8 0.941 116.8 45.8 -74.0 -50.1 3.1 6.1 -8.3 23 31 P S H ><5S+ 0 0 58 -4,-3.8 3,-2.0 1,-0.2 -2,-0.2 0.812 101.9 64.0 -72.8 -29.5 6.3 7.1 -10.1 24 32 P E T 3<5S+ 0 0 129 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.1 0.750 105.1 48.3 -66.2 -22.0 4.8 9.6 -12.5 25 33 P K T < 5S- 0 0 27 -3,-0.8 -1,-0.3 -4,-0.4 -2,-0.2 0.318 127.6-104.1 -93.6 9.3 3.8 11.7 -9.5 26 34 P G T < 5S+ 0 0 52 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.1 0.544 75.3 140.5 79.5 11.6 7.4 11.3 -8.2 27 35 P G < - 0 0 7 -5,-2.2 2,-0.5 -6,-0.1 -1,-0.3 -0.370 49.7-125.3 -75.6 165.5 6.5 8.7 -5.5 28 36 P K E -C 42 0A 95 14,-2.5 14,-2.4 -2,-0.1 2,-0.1 -0.948 16.6-132.1-119.8 116.2 8.9 5.8 -4.8 29 37 P L E +C 41 0A 43 -2,-0.5 12,-0.3 12,-0.2 3,-0.1 -0.375 25.9 174.0 -61.7 130.0 7.6 2.2 -5.0 30 38 P Q E - 0 0 102 10,-3.5 2,-0.3 1,-0.3 11,-0.2 0.743 67.1 -14.5-103.0 -41.3 8.6 0.0 -2.1 31 39 P K E -C 40 0A 108 9,-1.6 9,-2.5 -16,-0.0 2,-0.5 -0.879 49.7-143.5-163.3 134.4 6.7 -3.1 -2.9 32 40 P a E -C 39 0A 25 -2,-0.3 7,-0.2 7,-0.2 -17,-0.1 -0.867 32.6-129.5 -92.0 126.8 3.8 -4.3 -5.2 33 41 P F - 0 0 6 5,-2.2 5,-0.1 -2,-0.5 137,-0.0 -0.396 4.9-143.2 -74.6 158.6 1.6 -6.9 -3.4 34 42 P K S S+ 0 0 136 -2,-0.1 -1,-0.1 3,-0.1 136,-0.0 0.895 92.6 11.1 -88.2 -45.8 0.8 -10.2 -5.1 35 43 P Y S S+ 0 0 53 2,-0.0 2,-0.3 3,-0.0 -2,-0.1 0.808 114.3 75.9-104.2 -41.3 -2.8 -10.8 -4.1 36 44 P V S S- 0 0 5 1,-0.1 2,-2.3 133,-0.1 -3,-0.2 -0.537 83.9-125.9 -74.4 135.0 -3.8 -7.5 -2.5 37 45 P D S S+ 0 0 89 -2,-0.3 -29,-2.7 -29,-0.1 2,-0.3 -0.455 78.8 82.2 -82.8 69.9 -4.5 -4.8 -5.0 38 46 P A E -A 7 0A 0 -2,-2.3 -5,-2.2 -31,-0.3 2,-0.3 -0.968 57.5-149.6-161.4 168.0 -2.1 -2.3 -3.5 39 47 P A E -AC 6 32A 0 -33,-2.0 -33,-3.5 -2,-0.3 2,-0.3 -0.988 21.4-120.9-148.3 144.4 1.6 -1.3 -3.2 40 48 P S E +AC 5 31A 4 -9,-2.5 -10,-3.5 -2,-0.3 -9,-1.6 -0.669 40.0 167.9 -83.5 141.9 3.7 0.3 -0.5 41 49 P A E -AC 4 29A 2 -37,-2.5 -37,-3.1 -2,-0.3 2,-0.5 -0.978 37.9-125.0-150.3 153.4 5.4 3.6 -1.5 42 50 P T E +AC 3 28A 29 -14,-2.4 -14,-2.5 -2,-0.3 2,-0.4 -0.928 42.5 177.5-101.5 133.1 7.3 6.5 0.1 43 51 P L - 0 0 1 -41,-2.4 2,-0.1 -2,-0.5 -16,-0.1 -0.998 27.6-138.3-143.0 135.1 5.5 9.8 -0.8 44 52 P N > - 0 0 79 -2,-0.4 4,-2.1 -18,-0.1 5,-0.2 -0.383 46.0 -93.4 -82.9 175.1 5.7 13.5 -0.2 45 53 P E H > S+ 0 0 172 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.850 124.6 51.7 -61.9 -35.1 2.6 15.5 0.5 46 54 P K H > S+ 0 0 122 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.936 108.3 51.2 -67.8 -44.7 2.1 16.5 -3.1 47 55 P A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.911 108.6 52.3 -56.0 -43.9 2.3 12.9 -4.3 48 56 P V H X S+ 0 0 16 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.931 110.6 48.2 -58.0 -45.5 -0.3 11.9 -1.7 49 57 P E H X S+ 0 0 124 -4,-1.9 4,-1.1 1,-0.2 -2,-0.2 0.909 112.7 47.1 -61.4 -44.9 -2.7 14.6 -3.0 50 58 P E H < S+ 0 0 69 -4,-2.5 4,-0.4 1,-0.2 -1,-0.2 0.846 111.8 51.6 -70.0 -34.1 -2.2 13.7 -6.6 51 59 P L H >< S+ 0 0 0 -4,-2.4 3,-1.3 -5,-0.2 6,-0.3 0.925 105.1 54.5 -69.3 -40.4 -2.7 10.0 -5.8 52 60 P K H 3< S+ 0 0 131 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.788 112.2 46.3 -62.2 -25.5 -6.0 10.7 -4.0 53 61 P K T 3< S+ 0 0 171 -4,-1.1 -1,-0.3 -5,-0.1 -2,-0.2 0.442 88.8 102.4 -91.5 -7.9 -7.2 12.5 -7.1 54 62 P D X - 0 0 26 -3,-1.3 3,-2.3 -4,-0.4 -33,-0.0 -0.709 69.2-142.8 -81.5 120.5 -6.0 9.8 -9.6 55 63 P P T 3 S+ 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.680 99.6 64.7 -53.8 -18.7 -9.0 7.7 -10.7 56 64 P S T 3 S+ 0 0 23 -48,-0.1 -47,-2.8 -47,-0.1 2,-0.5 0.648 88.3 87.0 -68.7 -24.2 -6.7 4.6 -10.6 57 65 P V E < -B 8 0A 10 -3,-2.3 -49,-0.3 -6,-0.3 3,-0.1 -0.739 48.6-179.2 -98.6 122.1 -6.3 5.0 -6.8 58 66 P A E S- 0 0 54 -51,-2.3 2,-0.3 -2,-0.5 -50,-0.2 0.792 70.9 -20.2 -82.0 -34.5 -8.8 3.4 -4.4 59 67 P Y E -B 7 0A 65 -52,-1.4 -52,-2.8 2,-0.0 2,-0.4 -0.965 45.4-143.8-166.6 157.7 -7.1 4.7 -1.2 60 68 P V E +B 6 0A 18 -2,-0.3 2,-0.3 -54,-0.2 -54,-0.2 -0.992 31.6 169.5-128.0 121.3 -3.9 6.1 0.3 61 69 P E E -B 5 0A 37 -56,-2.5 -56,-2.9 -2,-0.4 2,-0.1 -0.943 38.9 -96.0-130.9 154.5 -3.2 5.0 3.9 62 70 P E E -B 4 0A 116 -2,-0.3 2,-1.5 -58,-0.2 -58,-0.3 -0.434 30.2-126.8 -68.8 143.4 -0.2 5.3 6.2 63 71 P D - 0 0 6 -60,-2.6 -1,-0.1 -22,-0.1 -60,-0.1 -0.678 46.6-167.7 -89.2 77.8 2.0 2.2 6.4 64 72 P K - 0 0 38 -2,-1.5 101,-1.9 100,-0.1 2,-0.3 -0.176 18.5 -97.9 -79.4 166.4 1.7 2.0 10.1 65 73 P L E -D 164 0B 68 99,-0.2 2,-0.3 100,-0.1 99,-0.2 -0.622 27.6-165.9 -91.5 137.7 3.7 0.0 12.7 66 74 P Y E -D 163 0B 0 97,-3.0 97,-2.2 -2,-0.3 2,-0.4 -0.895 15.6-152.8-115.5 144.0 2.6 -3.3 14.2 67 75 P R E -DE 162 188B 127 121,-2.6 121,-2.2 -2,-0.3 95,-0.2 -0.955 22.4 -98.9-130.1 147.7 4.3 -4.6 17.3 68 76 P A E - 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