==== 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 22-JAN-07 2JET . COMPND 2 MOLECULE: CHYMOTRYPSINOGEN B CHAIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS; . AUTHOR B.JELINEK,G.KATONA,K.FODOR,I.VENEKEI,L.GRAF . 230 4 5 3 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10148.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 143 62.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 29.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.3 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 . 25 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 6.1 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+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 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 1 4 1 4 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 Q 0 0 217 0, 0.0 42,-0.0 0, 0.0 111,-0.0 0.000 360.0 360.0 360.0 69.1 -15.8 -4.3 5.8 2 0 A A - 0 0 66 112,-0.0 113,-0.1 0, 0.0 112,-0.0 0.003 360.0-154.1-176.4 -56.0 -13.8 -7.4 6.2 3 1 A a S S+ 0 0 47 2,-0.1 111,-0.3 1,-0.1 194,-0.1 0.794 70.7 12.6 62.5 122.6 -10.8 -6.7 8.5 4 2 A G S S+ 0 0 2 109,-1.7 193,-1.9 192,-0.1 110,-0.1 0.710 99.9 104.0 59.9 25.1 -7.5 -8.6 8.3 5 3 A V - 0 0 82 108,-0.5 -1,-0.1 191,-0.2 -2,-0.1 -0.735 56.9-161.8-136.8 82.8 -8.4 -10.2 5.0 6 4 A P - 0 0 14 0, 0.0 3,-0.1 0, 0.0 104,-0.1 -0.315 23.4-135.3 -62.9 148.2 -6.5 -8.6 2.1 7 5 A T S S+ 0 0 92 102,-0.6 2,-0.5 101,-0.2 103,-0.1 0.587 104.7 52.6 -77.1 -13.9 -7.7 -9.1 -1.4 8 6 A I S S- 0 0 49 12,-0.4 -1,-0.2 101,-0.3 10,-0.1 -0.955 96.7-133.6-120.2 108.9 -4.0 -9.7 -2.2 9 7 A Q - 0 0 158 -2,-0.5 2,-0.3 1,-0.1 13,-0.1 -0.336 17.1-116.9 -68.6 137.7 -2.7 -12.4 0.1 10 8 A P - 0 0 25 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.574 21.2-158.6 -74.1 132.4 0.7 -11.9 1.9 11 9 A V 0 0 93 -2,-0.3 7,-0.1 0, 0.0 10,-0.0 -0.907 360.0 360.0-113.8 100.2 3.4 -14.4 1.0 12 10 A L 0 0 99 -2,-0.6 118,-0.0 5,-0.1 136,-0.0 -0.238 360.0 360.0 -82.8 360.0 6.1 -14.4 3.7 13 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 14 19 B G 0 0 63 0, 0.0 2,-0.3 0, 0.0 134,-0.2 0.000 360.0 360.0 360.0 154.1 13.5 -9.1 5.5 15 20 B E E -A 147 0A 80 132,-1.6 132,-2.4 130,-0.0 2,-0.3 -0.970 360.0 -76.9-159.0 168.8 12.1 -9.0 2.0 16 21 B D E -A 146 0A 84 -2,-0.3 130,-0.2 130,-0.2 2,-0.1 -0.577 44.9-134.5 -75.1 130.9 9.9 -7.1 -0.4 17 22 B A - 0 0 4 128,-3.1 128,-0.1 -2,-0.3 3,-0.1 -0.404 29.5 -95.4 -76.9 160.2 6.1 -7.5 0.2 18 23 B I > - 0 0 66 1,-0.1 3,-2.1 -2,-0.1 4,-0.3 -0.584 54.2 -89.2 -74.5 138.0 3.7 -8.1 -2.7 19 24 B P T 3 S+ 0 0 71 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.278 112.4 3.7 -51.1 123.8 2.1 -4.9 -4.1 20 25 B G T 3 S+ 0 0 12 45,-0.2 -12,-0.4 2,-0.1 -13,-0.2 0.661 93.9 127.0 74.1 19.5 -1.1 -4.2 -2.1 21 26 B S S < S+ 0 0 0 -3,-2.1 -13,-0.1 1,-0.3 3,-0.1 0.787 73.7 39.1 -81.0 -31.6 -0.5 -7.2 0.2 22 27 B W S > S+ 0 0 4 -4,-0.3 3,-2.0 1,-0.1 -1,-0.3 -0.703 73.1 174.9-116.1 75.8 -0.8 -5.3 3.5 23 28 B P T 3 S+ 0 0 2 0, 0.0 89,-1.1 0, 0.0 41,-0.3 0.568 74.3 57.5 -68.9 -11.4 -3.7 -2.9 2.5 24 29 B W T 3 S+ 0 0 0 87,-0.2 17,-2.3 89,-0.1 2,-0.3 0.612 80.0 109.6 -87.7 -16.8 -4.0 -1.4 6.0 25 30 B Q E < +I 40 0B 4 -3,-2.0 40,-0.5 15,-0.2 39,-0.5 -0.459 47.7 175.2 -62.4 121.0 -0.4 -0.3 6.0 26 31 B V E -I 39 0B 0 13,-2.2 13,-1.8 -2,-0.3 2,-0.4 -0.914 25.6-130.5-127.2 157.0 -0.2 3.5 5.7 27 32 B S E -IJ 38 62B 0 35,-2.4 35,-2.9 -2,-0.3 2,-0.7 -0.854 12.8-141.7-104.8 141.4 2.5 6.1 5.8 28 33 B L E -IJ 37 61B 0 9,-3.3 8,-2.3 -2,-0.4 9,-1.4 -0.911 23.4-176.7-104.2 108.0 2.4 9.2 8.0 29 34 B Q E -IJ 35 60B 42 31,-2.2 31,-3.2 -2,-0.7 6,-0.2 -0.866 17.8-134.5-104.0 139.3 3.9 12.2 6.2 30 35 B D > - 0 0 40 4,-1.4 3,-1.9 -2,-0.4 30,-0.1 -0.085 44.7 -79.4 -75.7-176.6 4.3 15.6 7.8 31 36 B K T 3 S+ 0 0 150 1,-0.3 -1,-0.1 2,-0.1 28,-0.0 0.830 133.4 55.3 -54.7 -34.1 3.3 19.0 6.1 32 37 B T T 3 S- 0 0 91 2,-0.1 -1,-0.3 1,-0.0 27,-0.0 0.536 117.7-113.4 -79.3 -7.8 6.5 18.9 4.1 33 38 B G < + 0 0 34 -3,-1.9 2,-0.5 1,-0.3 -2,-0.1 0.738 67.5 141.2 84.0 25.7 5.6 15.4 2.8 34 39 B F - 0 0 150 1,-0.0 -4,-1.4 -6,-0.0 2,-0.4 -0.896 56.3-118.7-105.4 125.1 8.4 13.4 4.5 35 40 B H E +I 29 0B 27 -2,-0.5 -6,-0.2 -6,-0.2 3,-0.1 -0.453 46.7 154.9 -63.1 113.0 7.7 10.0 5.8 36 41 B F E + 0 0 19 -8,-2.3 149,-0.3 -2,-0.4 2,-0.3 0.662 60.6 10.8-112.4 -27.7 8.3 10.1 9.6 37 42 B b E -I 28 0B 0 -9,-1.4 -9,-3.3 147,-0.1 -1,-0.3 -0.960 64.0-124.0-148.9 164.9 6.0 7.3 10.9 38 43 B G E -I 27 0B 0 147,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.536 24.3-170.8-104.0 173.6 3.8 4.3 10.0 39 44 B G E -I 26 0B 0 -13,-1.8 -13,-2.2 -2,-0.2 2,-0.4 -0.976 18.0-130.1-159.1 168.0 0.2 3.5 10.7 40 45 B S E -IK 25 48B 1 8,-2.0 8,-2.6 -2,-0.3 2,-0.5 -0.983 19.8-132.2-132.1 120.8 -2.6 0.9 10.5 41 46 B L E + K 0 47B 0 -17,-2.3 73,-2.2 -2,-0.4 6,-0.2 -0.595 28.5 169.0 -66.6 117.0 -6.1 1.3 9.0 42 47 B I S S- 0 0 23 4,-1.8 2,-0.3 -2,-0.5 -1,-0.2 0.506 71.5 -7.2-101.2 -13.6 -8.6 -0.1 11.5 43 48 B S S S- 0 0 44 3,-1.5 -1,-0.2 69,-0.1 62,-0.1 -0.927 85.9 -80.7-161.7-176.4 -11.5 1.4 9.6 44 49 B E S S+ 0 0 93 -2,-0.3 61,-3.4 1,-0.2 3,-0.0 0.782 130.0 20.5 -66.8 -28.4 -12.4 3.8 6.7 45 50 B D S S+ 0 0 34 59,-0.2 56,-2.8 55,-0.0 2,-0.4 0.282 112.0 81.8-125.3 8.6 -11.9 6.8 8.9 46 51 B W E + L 0 100B 27 54,-0.2 -4,-1.8 59,-0.1 -3,-1.5 -0.968 46.7 179.7-123.2 130.5 -9.6 5.5 11.7 47 52 B V E -KL 41 99B 0 52,-2.2 52,-3.7 -2,-0.4 2,-0.4 -0.992 14.8-150.0-124.4 135.8 -5.8 5.0 11.7 48 53 B V E +KL 40 98B 3 -8,-2.6 -8,-2.0 -2,-0.4 2,-0.2 -0.885 29.9 145.5-107.3 136.9 -3.9 3.6 14.7 49 54 B T E - L 0 97B 0 48,-3.2 48,-3.0 -2,-0.4 2,-0.2 -0.799 47.0 -67.6-150.4-172.4 -0.2 4.6 15.3 50 55 B A - 0 0 0 -12,-0.4 5,-0.4 46,-0.3 3,-0.3 -0.562 26.9-137.2 -90.4 154.9 2.3 5.4 18.1 51 56 B A S > S+ 0 0 1 1,-0.2 3,-1.4 -2,-0.2 4,-0.1 0.811 101.6 64.0 -77.7 -32.7 2.2 8.3 20.5 52 57 B H T 3 S+ 0 0 16 1,-0.3 -1,-0.2 2,-0.1 152,-0.1 0.655 87.0 73.5 -69.0 -16.3 5.9 9.0 20.3 53 58 B b T 3 S- 0 0 0 -3,-0.3 -1,-0.3 -15,-0.1 -2,-0.2 0.828 95.0-144.0 -59.4 -34.5 5.4 9.8 16.6 54 59 B G < - 0 0 40 -3,-1.4 -2,-0.1 -4,-0.3 -3,-0.1 0.943 20.1-158.7 67.3 50.4 3.8 13.1 17.8 55 60 B V - 0 0 15 -5,-0.4 2,-0.2 -4,-0.1 -1,-0.1 -0.357 8.4-163.9 -68.4 138.0 1.1 13.1 15.1 56 61 B K > - 0 0 104 -2,-0.1 3,-0.5 1,-0.1 22,-0.1 -0.656 35.0-110.9-115.6 170.2 -0.4 16.5 14.3 57 62 B T T 3 S+ 0 0 86 1,-0.2 21,-0.5 -2,-0.2 -1,-0.1 0.739 118.0 61.4 -70.5 -24.5 -3.5 17.7 12.4 58 63 B S T 3 S+ 0 0 57 19,-0.1 -1,-0.2 2,-0.1 2,-0.1 0.688 88.5 91.2 -74.7 -20.6 -1.2 19.1 9.8 59 64 B D < - 0 0 3 -3,-0.5 19,-0.8 -29,-0.1 2,-0.3 -0.345 68.3-141.6 -73.8 158.2 0.2 15.6 9.0 60 65 B V E -JM 29 77B 29 -31,-3.2 -31,-2.2 17,-0.2 2,-0.5 -0.906 4.8-132.6-124.0 151.1 -1.4 13.4 6.3 61 66 B V E -JM 28 76B 0 15,-3.0 15,-3.7 -2,-0.3 2,-0.5 -0.897 17.8-158.9-103.1 128.0 -2.1 9.7 6.0 62 67 B V E -JM 27 75B 3 -35,-2.9 -35,-2.4 -2,-0.5 2,-0.2 -0.938 14.3-179.5-111.5 120.9 -1.0 8.0 2.8 63 68 B A E + M 0 74B 0 11,-2.0 11,-2.1 -2,-0.5 -37,-0.1 -0.729 56.4 38.0-116.1 164.4 -2.7 4.7 1.9 64 69 B G S S+ 0 0 7 -39,-0.5 2,-0.4 46,-0.4 -1,-0.2 0.776 80.3 148.2 67.9 29.2 -2.4 2.2 -1.0 65 70 B E + 0 0 34 -40,-0.5 -1,-0.2 -3,-0.2 -45,-0.2 -0.771 16.8 149.4 -99.7 138.2 1.4 2.7 -1.2 66 71 B F S S+ 0 0 23 -2,-0.4 2,-0.9 1,-0.3 79,-0.5 0.529 72.1 44.4-122.0 -65.9 3.9 0.0 -2.2 67 72 B D B -O 144 0C 45 77,-0.2 -1,-0.3 1,-0.2 77,-0.3 -0.770 64.2-168.0 -86.8 106.7 6.9 1.8 -3.8 68 73 B Q 0 0 44 75,-4.0 -1,-0.2 -2,-0.9 76,-0.1 0.841 360.0 360.0 -61.0 -36.3 7.7 4.8 -1.6 69 74 B G 0 0 95 74,-0.3 -1,-0.1 -3,-0.1 -2,-0.1 0.990 360.0 360.0 -72.8 360.0 10.0 6.2 -4.3 70 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 71 78 B E 0 0 117 0, 0.0 2,-2.6 0, 0.0 -6,-0.0 0.000 360.0 360.0 360.0 178.3 0.0 3.5 -8.0 72 79 B N + 0 0 100 2,-0.0 2,-0.2 -7,-0.0 38,-0.1 -0.389 360.0 169.7 -67.8 73.5 -3.5 4.3 -6.9 73 80 B I - 0 0 65 -2,-2.6 2,-0.5 -11,-0.0 -9,-0.2 -0.499 26.6-144.8 -87.2 157.1 -2.5 6.0 -3.6 74 81 B Q E -M 63 0B 34 -11,-2.1 -11,-2.0 -2,-0.2 2,-1.0 -0.942 0.9-156.8-128.2 108.5 -4.8 8.1 -1.4 75 82 B V E -M 62 0B 87 -2,-0.5 2,-0.4 -13,-0.2 -13,-0.2 -0.755 23.7-168.5 -83.5 104.0 -3.5 11.1 0.5 76 83 B L E -M 61 0B 10 -15,-3.7 -15,-3.0 -2,-1.0 2,-0.2 -0.792 14.3-130.8-103.7 137.9 -5.9 11.4 3.4 77 84 B K E -M 60 0B 141 -2,-0.4 25,-2.6 -17,-0.2 26,-0.6 -0.545 17.3-126.6 -86.6 149.3 -6.2 14.4 5.7 78 85 B I E +N 101 0B 5 -19,-0.8 23,-0.2 -21,-0.5 3,-0.1 -0.850 28.5 171.9 -99.7 127.8 -6.3 14.1 9.5 79 86 B A E + 0 0 44 21,-2.5 2,-0.4 -2,-0.5 22,-0.2 0.856 66.4 23.2 -98.7 -50.3 -9.1 15.8 11.4 80 87 B Q E -N 100 0B 91 20,-1.9 20,-2.2 -24,-0.1 2,-0.5 -0.960 59.9-157.5-126.5 140.2 -8.8 14.6 15.0 81 88 B V E -N 99 0B 46 -2,-0.4 2,-1.0 18,-0.2 18,-0.2 -0.947 4.5-168.3-120.1 109.1 -5.8 13.3 16.9 82 89 B F E -N 98 0B 64 16,-2.9 16,-2.4 -2,-0.5 2,-0.4 -0.796 11.5-175.0 -98.5 92.1 -6.5 11.2 20.0 83 90 B K E -N 97 0B 112 -2,-1.0 14,-0.2 14,-0.2 12,-0.1 -0.722 35.6-106.2 -85.6 135.2 -3.2 10.8 21.8 84 91 B N > - 0 0 3 12,-1.9 3,-1.4 -2,-0.4 12,-0.1 -0.457 24.6-145.7 -60.4 122.6 -3.2 8.5 24.8 85 92 B P T 3 S+ 0 0 107 0, 0.0 -1,-0.2 0, 0.0 9,-0.0 0.524 93.4 64.3 -73.2 -4.5 -3.1 10.9 27.9 86 93 B K T 3 S+ 0 0 126 8,-0.2 2,-0.6 2,-0.0 7,-0.2 0.314 75.8 117.6 -96.7 6.2 -0.9 8.4 29.9 87 94 B F < + 0 0 16 -3,-1.4 2,-0.4 7,-0.1 7,-0.1 -0.674 37.2 176.8 -85.6 115.9 2.1 8.7 27.5 88 95 B N > - 0 0 95 -2,-0.6 4,-2.1 5,-0.6 5,-0.5 -0.943 29.2-142.1-111.9 139.9 5.3 10.1 28.9 89 96 B M T 4 S+ 0 0 121 -2,-0.4 -1,-0.1 2,-0.2 -2,-0.0 0.687 97.8 61.6 -72.2 -19.2 8.5 10.3 26.8 90 97 B F T 4 S+ 0 0 199 1,-0.1 -1,-0.2 3,-0.0 -3,-0.0 0.979 121.4 17.5 -69.7 -59.2 10.6 9.3 29.8 91 98 B T T 4 S- 0 0 33 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.782 91.2-143.9 -84.0 -30.8 9.2 5.8 30.4 92 99 B V < + 0 0 29 -4,-2.1 3,-0.3 1,-0.2 2,-0.3 0.919 43.3 152.5 62.9 47.1 7.5 5.4 27.0 93 100 B R + 0 0 101 -5,-0.5 -5,-0.6 -7,-0.2 -1,-0.2 -0.806 55.9 22.3-105.9 151.2 4.5 3.6 28.4 94 101 B N S S+ 0 0 27 -2,-0.3 2,-1.5 75,-0.2 -1,-0.2 0.917 77.0 179.0 58.0 47.9 1.0 3.6 26.8 95 102 B D + 0 0 2 -3,-0.3 2,-0.3 74,-0.2 -1,-0.2 -0.612 29.1 117.1 -86.0 84.6 2.5 4.5 23.4 96 103 B I - 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