==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER IMMUNOGLOBULIN 11-SEP-99 1QLR . COMPND 2 MOLECULE: IGM KAPPA CHAIN V-III (KAU COLD AGGLUTININ); . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.G.CARVALHO,A.CAUERHFF,F.GOLDBAUM,J.LEONI,I.POLIKARPOV . 848 8 10 6 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38964.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 505 59.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 327 38.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.6 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 . 69 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 2.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 0 2 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 RESIDUES PER ALPHA HELIX . 0 2 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 PARALLEL BRIDGES PER LADDER . 6 8 10 2 14 16 1 1 2 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 . 2 2 8 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 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 E 0 0 147 0, 0.0 2,-0.2 0, 0.0 94,-0.1 0.000 360.0 360.0 360.0 146.6 17.3 27.5 32.9 2 2 A I - 0 0 7 94,-0.3 2,-0.3 92,-0.2 89,-0.1 -0.426 360.0-148.0 -74.9 129.1 15.4 28.8 29.9 3 3 A V - 0 0 75 -2,-0.2 23,-1.2 95,-0.1 2,-0.4 -0.840 7.0-155.7 -96.6 141.9 13.6 32.1 30.9 4 4 A L E -A 25 0A 11 95,-0.4 97,-0.5 -2,-0.3 2,-0.5 -0.947 4.6-164.0-121.5 132.6 10.3 32.9 29.2 5 5 A T E -A 24 0A 94 19,-2.5 19,-2.8 -2,-0.4 2,-0.4 -0.972 5.1-160.9-123.0 128.5 9.1 36.4 28.9 6 6 A Q E -A 23 0A 18 -2,-0.5 17,-0.2 17,-0.2 95,-0.0 -0.952 18.6-121.8-109.9 132.2 5.4 37.1 28.1 7 7 A S E S+A 22 0A 61 15,-1.1 15,-2.0 -2,-0.4 2,-0.2 -0.977 74.1 18.8-144.5 156.3 4.1 40.5 26.8 8 8 A P - 0 0 54 0, 0.0 3,-0.1 0, 0.0 14,-0.1 0.678 63.8-151.1 -69.1-174.2 2.3 42.5 27.2 9 9 A A S S+ 0 0 70 1,-0.2 95,-3.2 94,-0.2 2,-0.4 0.888 86.1 28.2 -85.4 -36.3 1.7 42.0 30.9 10 10 A T E -d 104 0B 76 93,-0.2 2,-0.4 95,-0.1 -1,-0.2 -0.956 66.7-169.9-130.3 138.3 -1.9 43.5 30.6 11 11 A L E -d 105 0B 30 93,-2.2 95,-2.1 -2,-0.4 2,-0.7 -0.948 5.2-162.9-125.8 111.1 -4.2 43.5 27.5 12 12 A S E +d 106 0B 52 -2,-0.4 2,-0.3 93,-0.2 95,-0.2 -0.868 29.1 149.2 -98.5 107.3 -7.3 45.6 27.5 13 13 A L E -d 107 0B 26 93,-1.7 95,-2.5 -2,-0.7 3,-0.1 -0.787 39.9-110.9-125.8 176.3 -9.7 44.5 24.7 14 14 A S > - 0 0 31 -2,-0.3 3,-2.8 93,-0.2 65,-0.3 -0.821 41.3 -88.9-108.0 151.4 -13.4 44.3 24.1 15 15 A P T 3 S+ 0 0 73 0, 0.0 65,-0.2 0, 0.0 -1,-0.1 -0.169 119.3 26.3 -44.4 135.9 -15.8 41.3 23.8 16 16 A G T 3 S+ 0 0 46 63,-3.3 64,-0.1 1,-0.3 2,-0.1 0.362 98.1 112.7 87.5 -13.6 -15.7 40.3 20.1 17 17 A E S < S- 0 0 80 -3,-2.8 62,-3.7 62,-0.1 2,-0.4 -0.363 70.5-106.0 -83.2 179.1 -12.1 41.7 19.4 18 18 A R - 0 0 158 60,-0.2 2,-0.4 -2,-0.1 59,-0.2 -0.882 28.1-157.0-108.4 138.2 -9.1 39.6 18.6 19 19 A A E - B 0 76A 0 57,-2.5 57,-2.2 -2,-0.4 2,-0.4 -0.854 8.2-174.0-119.1 142.0 -6.3 39.0 21.1 20 20 A T E - B 0 75A 78 -2,-0.4 2,-0.4 55,-0.2 55,-0.2 -0.948 8.5-170.5-140.8 117.6 -2.8 38.0 20.3 21 21 A L E - B 0 74A 0 53,-2.9 53,-2.7 -2,-0.4 2,-0.3 -0.903 9.0-141.7-113.7 142.4 -0.3 37.1 23.1 22 22 A S E -AB 7 73A 50 -15,-2.0 -15,-1.1 -2,-0.4 2,-0.3 -0.786 15.0-177.6-106.6 149.9 3.5 36.5 23.0 23 23 A a E -AB 6 72A 0 49,-2.2 49,-1.9 -2,-0.3 2,-0.4 -0.922 14.6-168.2-139.6 96.3 5.9 34.1 24.8 24 24 A G E -AB 5 71A 15 -19,-2.8 -19,-2.5 -2,-0.3 2,-0.3 -0.776 8.1-149.9 -90.3 135.8 9.6 34.7 24.0 25 25 A A E -A 4 0A 15 45,-2.5 -21,-0.2 -2,-0.4 3,-0.0 -0.727 13.7-140.9 -98.0 160.1 12.2 32.1 25.0 26 26 A S S S+ 0 0 75 -23,-1.2 2,-0.3 -2,-0.3 -22,-0.1 0.409 93.4 24.5 -96.5 -1.0 15.8 33.0 25.9 27 27 A Q S S- 0 0 109 -24,-0.2 2,-0.3 42,-0.1 -2,-0.0 -0.917 102.0 -89.1-147.8 164.6 17.0 29.8 24.1 28 28 A S - 0 0 76 -2,-0.3 2,-0.5 -3,-0.0 42,-0.2 -0.627 40.7-129.6 -84.6 151.2 15.3 27.8 21.4 29 29 A V > - 0 0 5 40,-2.0 3,-1.4 -2,-0.3 40,-0.5 -0.871 23.8-111.7 -99.5 123.7 13.0 25.1 22.6 30 30 A S G > S- 0 0 69 -2,-0.5 3,-2.1 1,-0.3 62,-0.2 -0.083 86.8 -11.1 -53.7 136.6 13.3 21.6 21.3 31 30AA S G 3 S- 0 0 90 1,-0.3 -1,-0.3 62,-0.1 3,-0.1 0.560 113.6 -74.0 48.2 28.1 10.6 20.2 19.1 32 31 A N G < S+ 0 0 52 -3,-1.4 2,-2.2 1,-0.2 -1,-0.3 0.765 75.6 168.0 61.3 28.1 8.1 22.9 19.7 33 32 A Y < + 0 0 75 -3,-2.1 59,-2.3 18,-0.2 60,-0.4 -0.457 24.9 126.6 -77.0 78.6 7.5 21.5 23.2 34 33 A L E -E 91 0B 0 -2,-2.2 18,-2.7 57,-0.2 2,-0.3 -0.968 36.4-168.1-138.5 141.7 5.6 24.5 24.5 35 34 A A E -E 90 0B 0 55,-2.3 55,-1.8 -2,-0.3 2,-0.4 -0.918 10.8-143.3-134.6 153.0 2.1 24.6 26.2 36 35 A W E -EF 89 49B 1 13,-1.9 12,-3.2 -2,-0.3 13,-1.2 -0.978 14.6-168.5-119.3 143.0 -0.5 27.3 27.2 37 36 A Y E -EF 88 47B 0 51,-2.7 51,-1.9 -2,-0.4 2,-0.4 -0.895 13.7-140.0-124.0 157.6 -2.7 27.3 30.3 38 37 A Q E -EF 87 46B 8 8,-2.5 8,-2.8 -2,-0.3 2,-0.4 -0.867 18.1-166.8-111.1 140.2 -5.7 29.4 31.4 39 38 A Q E -E 86 0B 21 47,-2.3 47,-2.2 -2,-0.4 5,-0.1 -0.996 7.1-172.5-134.3 130.1 -6.1 30.6 35.0 40 39 A K > - 0 0 70 -2,-0.4 3,-1.5 4,-0.2 45,-0.1 -0.893 49.2 -74.0-116.3 142.7 -9.2 32.0 36.8 41 40 A P T 3 S+ 0 0 102 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.024 116.3 2.9 -48.8 124.6 -9.0 33.5 40.4 42 41 A G T 3 S+ 0 0 85 1,-0.2 2,-0.3 -3,-0.0 -3,-0.0 0.780 110.8 105.2 74.0 24.8 -8.8 30.7 43.0 43 42 A Q S < S- 0 0 110 -3,-1.5 -1,-0.2 3,-0.0 3,-0.1 -0.928 73.9-100.0-134.9 162.1 -8.6 27.8 40.5 44 43 A A - 0 0 30 -2,-0.3 -4,-0.2 1,-0.1 -6,-0.1 -0.412 50.9 -90.9 -78.2 159.2 -6.0 25.5 39.1 45 44 A P - 0 0 3 0, 0.0 2,-0.4 0, 0.0 -6,-0.2 -0.303 40.9-144.5 -64.3 140.8 -4.4 26.2 35.7 46 45 A R E -F 38 0B 116 -8,-2.8 -8,-2.5 -3,-0.1 2,-0.3 -0.921 15.8-117.8-111.8 128.6 -6.3 24.5 32.8 47 46 A L E +F 37 0B 18 -2,-0.4 -10,-0.2 -10,-0.2 3,-0.1 -0.661 38.4 163.3 -60.4 126.6 -4.5 23.1 29.7 48 47 A L E + 0 0 0 -12,-3.2 8,-2.3 1,-0.3 2,-0.3 0.731 62.7 11.1-105.2 -49.6 -5.4 24.7 26.4 49 48 A I E -FG 36 55B 1 -13,-1.2 -13,-1.9 6,-0.3 -1,-0.3 -0.999 59.8-170.4-129.7 137.9 -2.7 23.9 23.7 50 49 A Y E >> S+ G 0 54B 68 4,-2.3 4,-1.8 -2,-0.3 3,-0.5 -0.901 70.2 26.3-130.7 157.1 0.2 21.4 23.9 51 50 A D T 34 S- 0 0 55 -2,-0.3 2,-2.9 1,-0.2 -18,-0.2 0.939 122.7 -76.3 55.6 46.4 3.1 20.9 21.4 52 51 A A T 34 S+ 0 0 2 -18,-2.7 -1,-0.2 1,-0.2 21,-0.2 0.041 125.5 24.4 56.9 -23.8 2.9 24.6 20.4 53 52 A S T <4 S+ 0 0 76 -2,-2.9 2,-0.4 -3,-0.5 12,-0.4 0.475 88.5 101.3-151.3 1.2 -0.2 24.2 18.2 54 53 A S E < -G 50 0B 46 -4,-1.8 -4,-2.3 -3,-0.2 2,-0.2 -0.712 62.0-131.7 -88.4 147.3 -2.4 21.3 19.0 55 54 A R E -G 49 0B 106 -2,-0.4 -6,-0.3 -6,-0.2 2,-0.1 -0.572 16.0-120.9 -95.9 143.0 -5.6 21.9 21.0 56 55 A A > - 0 0 18 -8,-2.3 3,-1.7 -2,-0.2 -1,-0.0 -0.516 46.6 -76.1 -81.3 156.7 -6.7 19.9 24.1 57 56 A T T 3 S+ 0 0 155 1,-0.3 -1,-0.1 -2,-0.1 0, 0.0 -0.230 117.4 16.0 -60.0 145.3 -10.1 18.0 24.1 58 57 A G T 3 S+ 0 0 74 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.438 89.7 133.2 76.2 1.1 -13.1 20.2 24.6 59 58 A I < - 0 0 16 -3,-1.7 -1,-0.2 -11,-0.1 -4,-0.1 -0.742 59.5-119.9 -90.6 124.5 -11.2 23.5 23.7 60 59 A P > - 0 0 43 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.243 20.9-116.8 -59.9 146.6 -13.2 25.6 21.3 61 60 A D T 3 S+ 0 0 121 1,-0.3 16,-0.1 -6,-0.1 -2,-0.0 0.562 101.4 85.0 -77.5 16.4 -11.4 26.3 18.0 62 61 A R T 3 S+ 0 0 35 14,-0.1 15,-2.0 16,-0.1 2,-0.5 0.692 80.0 79.8 -77.7 -15.7 -11.2 30.1 18.5 63 62 A F E < +C 76 0A 3 -3,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.806 62.2 162.5 -88.3 131.1 -8.0 29.3 20.5 64 63 A S E -C 75 0A 56 11,-2.4 11,-2.8 -2,-0.5 2,-0.4 -0.991 18.3-162.1-146.7 152.9 -5.0 28.6 18.2 65 64 A G E +C 74 0A 6 -12,-0.4 2,-0.3 -2,-0.3 9,-0.2 -0.984 13.5 162.6-136.0 136.1 -1.3 28.6 18.8 66 65 A S E +C 73 0A 65 7,-1.7 7,-3.2 -2,-0.4 2,-0.3 -0.941 19.6 95.5-140.1 173.8 1.7 28.8 16.6 67 66 A G E -C 72 0A 29 -2,-0.3 5,-0.2 5,-0.3 2,-0.2 -0.902 32.0-158.8 140.5-175.3 5.4 29.4 16.7 68 67 A S E > +C 71 0A 70 3,-1.5 2,-1.1 -2,-0.3 3,-0.7 -0.663 60.8 26.6 170.9 154.3 8.7 27.6 16.9 69 68 A G T 3 S- 0 0 26 -40,-0.5 -40,-2.0 -2,-0.2 -42,-0.1 -0.751 127.1 -27.5 87.8-102.7 12.3 28.4 17.9 70 69 A T T 3 S+ 0 0 51 -2,-1.1 -45,-2.5 -42,-0.2 2,-0.4 0.253 124.2 69.8-134.5 5.0 12.2 31.1 20.4 71 70 A D E < +BC 24 68A 110 -3,-0.7 -3,-1.5 -47,-0.2 2,-0.3 -0.947 54.7 169.3-129.7 107.9 9.0 33.0 19.6 72 71 A F E -BC 23 67A 4 -49,-1.9 -49,-2.2 -2,-0.4 2,-0.3 -0.907 11.7-165.5-112.3 150.4 5.7 31.4 20.3 73 72 A T E -BC 22 66A 37 -7,-3.2 -7,-1.7 -2,-0.3 2,-0.5 -0.970 13.1-148.3-139.2 152.1 2.3 33.1 20.1 74 73 A L E -BC 21 65A 0 -53,-2.7 -53,-2.9 -2,-0.3 2,-0.4 -0.964 14.7-166.1-120.5 126.5 -1.3 32.5 21.2 75 74 A T E -BC 20 64A 25 -11,-2.8 -11,-2.4 -2,-0.5 2,-0.6 -0.941 12.7-172.9-116.3 133.4 -4.3 33.9 19.2 76 75 A I E -BC 19 63A 0 -57,-2.2 -57,-2.5 -2,-0.4 3,-0.3 -0.978 14.9-159.1-118.3 101.2 -7.9 34.1 20.5 77 76 A S S S+ 0 0 47 -15,-2.0 2,-0.2 -2,-0.6 -14,-0.1 0.577 74.6 17.0 -64.2 -13.7 -9.8 35.2 17.4 78 77 A R S S- 0 0 141 -16,-0.1 -60,-0.2 -60,-0.1 -1,-0.2 -0.632 80.8-129.3-157.8 90.7 -13.0 36.6 19.0 79 78 A L - 0 0 1 -62,-3.7 -63,-3.3 -3,-0.3 -62,-0.1 -0.206 26.8-169.8 -47.3 122.0 -13.0 37.4 22.7 80 79 A E > - 0 0 79 -65,-0.2 3,-1.8 -64,-0.1 4,-0.3 -0.696 36.6-102.3-107.0 161.5 -16.0 35.8 24.4 81 80 A P G > S+ 0 0 93 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 0.870 120.1 52.4 -56.2 -36.7 -16.9 36.7 28.0 82 81 A E G 3 S+ 0 0 101 1,-0.2 -3,-0.0 3,-0.0 0, 0.0 0.684 95.8 75.0 -70.0 -13.9 -15.5 33.6 29.6 83 82 A D G < + 0 0 2 -3,-1.8 2,-0.6 2,-0.0 -1,-0.2 0.609 65.1 103.2 -75.4 -15.3 -12.2 34.3 27.9 84 83 A F < + 0 0 28 -3,-1.1 2,-0.2 -4,-0.3 22,-0.1 -0.684 57.8 89.1 -74.3 116.9 -11.1 37.2 30.1 85 84 A A S S- 0 0 13 -2,-0.6 20,-2.5 20,-0.1 2,-0.4 -0.884 78.6 -58.3-178.5-163.9 -8.4 35.7 32.5 86 85 A V E -EH 39 104B 40 -47,-2.2 -47,-2.3 -2,-0.2 2,-0.4 -0.882 42.2-161.1-110.0 131.7 -4.7 35.1 32.9 87 86 A Y E -EH 38 103B 0 16,-1.8 16,-1.3 -2,-0.4 2,-0.4 -0.975 4.8-169.6-114.3 133.6 -2.7 32.9 30.5 88 87 A Y E -E 37 0B 15 -51,-1.9 -51,-2.7 -2,-0.4 2,-0.3 -0.940 9.2-151.6-117.2 154.6 0.7 31.3 31.1 89 88 A a E -E 36 0B 0 -2,-0.4 11,-2.1 -53,-0.2 2,-0.3 -0.745 15.2-169.8-109.0 160.7 3.1 29.5 28.6 90 89 A Q E -EI 35 99B 0 -55,-1.8 -55,-2.3 -2,-0.3 2,-0.4 -0.985 12.0-145.0-150.2 140.0 5.4 26.7 29.7 91 90 A Q E +EI 34 98B 0 7,-1.9 7,-1.1 -2,-0.3 -57,-0.2 -0.857 17.4 174.4-105.1 148.4 8.4 24.9 28.0 92 91 A Y + 0 0 15 -59,-2.3 229,-0.4 -2,-0.4 -58,-0.1 -0.026 52.2 107.2-135.6 28.7 9.1 21.2 28.5 93 92 A G S S+ 0 0 19 -60,-0.4 2,-0.3 1,-0.2 -63,-0.1 0.628 91.6 1.8 -80.7 -15.7 12.0 21.0 25.9 94 93 A S S S- 0 0 51 2,-0.1 -1,-0.2 -64,-0.1 -92,-0.2 -0.932 93.7 -59.3-171.6 144.0 14.6 20.7 28.6 95 94 A S S S+ 0 0 86 -2,-0.3 2,-0.1 -3,-0.1 -3,-0.1 -0.524 103.6 48.0 -80.6 154.3 14.9 20.6 32.4 96 95 A P S S- 0 0 15 0, 0.0 -94,-0.3 0, 0.0 2,-0.2 0.480 88.0-132.2 -69.6 155.4 14.2 22.2 34.6 97 96 A L - 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