==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/DNA BINDING PROTEIN 31-JUL-09 3II6 . COMPND 2 MOLECULE: DNA REPAIR PROTEIN XRCC4; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.MEESALA,M.JUNOP . 1307 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 69196.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 963 73.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 163 12.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 11 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 75 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 103 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 512 39.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 1.3 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 0 2 0 3 2 10 3 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 RESIDUES PER ALPHA HELIX . 0 4 4 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 PARALLEL BRIDGES PER LADDER . 7 7 4 2 4 3 3 3 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 4 1 5 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 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 M 0 0 121 0, 0.0 24,-0.3 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 82.7 -26.3 26.6 45.5 2 2 A E - 0 0 98 25,-0.1 22,-2.6 21,-0.1 2,-0.3 -0.403 360.0-172.3 -77.6 153.7 -22.6 26.0 45.2 3 3 A R E -A 23 0A 45 20,-0.3 20,-0.3 -2,-0.1 2,-0.3 -0.852 3.2-165.1-134.5 178.4 -20.8 22.9 46.3 4 4 A K E -A 22 0A 77 18,-2.5 18,-2.8 -2,-0.3 2,-0.4 -0.798 7.3-158.9-171.4 106.1 -17.0 22.3 46.5 5 5 A I E +A 21 0A 9 -2,-0.3 2,-0.4 16,-0.3 16,-0.2 -0.864 18.6 178.5 -97.9 136.1 -15.2 18.9 46.9 6 6 A S E -A 20 0A 8 14,-2.0 14,-2.8 -2,-0.4 2,-0.5 -0.987 25.4-128.3-139.8 128.3 -11.7 19.3 48.3 7 7 A R E +A 19 0A 83 -2,-0.4 12,-0.2 12,-0.2 2,-0.1 -0.834 36.0 171.6 -89.7 132.7 -9.3 16.4 49.0 8 8 A I E -A 18 0A 11 10,-2.2 10,-1.4 -2,-0.5 2,-0.4 -0.436 28.8-129.4-119.6-172.6 -7.7 16.2 52.6 9 9 A H E -A 17 0A 66 8,-0.2 77,-0.4 -2,-0.1 2,-0.3 -0.973 22.6-133.8-138.8 137.1 -5.6 14.1 54.9 10 10 A L E > -A 13 0A 4 6,-0.6 3,-1.2 3,-0.5 77,-0.2 -0.735 17.3-127.8 -82.8 143.6 -6.6 13.3 58.4 11 11 A V T 3 S+ 0 0 81 75,-2.8 76,-0.1 -2,-0.3 -1,-0.1 0.959 115.5 55.7 -50.5 -43.3 -4.1 13.6 61.2 12 12 A S T 3 S+ 0 0 26 74,-0.3 -1,-0.2 1,-0.2 75,-0.1 0.603 113.9 41.0 -56.8 -21.3 -5.2 9.9 62.0 13 13 A E E < +A 10 0A 60 -3,-1.2 -3,-0.5 1,-0.1 -1,-0.2 -0.509 65.0 175.0-141.0 63.6 -4.3 8.8 58.4 14 14 A P E S+ 0 0 13 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.742 83.8 29.1 -34.3 -50.7 -1.1 10.3 57.0 15 15 A S E S+ 0 0 3 703,-0.1 2,-0.4 2,-0.1 402,-0.1 0.922 100.8 89.3 -92.8 -43.5 -0.9 8.5 53.7 16 16 A I E - 0 0 12 702,-0.1 -6,-0.6 1,-0.1 2,-0.1 -0.370 69.3-138.3 -59.7 110.8 -4.7 7.8 52.9 17 17 A T E -A 9 0A 1 -2,-0.4 2,-0.3 -8,-0.1 -8,-0.2 -0.397 21.7-175.0 -64.2 146.1 -6.6 10.6 51.0 18 18 A H E -A 8 0A 4 -10,-1.4 -10,-2.2 -2,-0.1 2,-0.4 -0.873 16.7-127.8-147.6 158.9 -10.1 11.6 52.1 19 19 A F E -AB 7 37A 0 18,-1.8 18,-0.6 -2,-0.3 2,-0.5 -0.965 10.2-161.2-130.8 135.0 -12.7 13.9 50.5 20 20 A L E -AB 6 36A 2 -14,-2.8 -14,-2.0 -2,-0.4 2,-0.5 -0.932 8.9-169.6-109.7 126.9 -14.5 16.7 52.0 21 21 A Q E -AB 5 35A 19 14,-2.8 14,-1.5 -2,-0.5 2,-0.3 -0.958 4.3-176.7-117.5 115.9 -17.6 17.9 50.2 22 22 A V E -AB 4 34A 0 -18,-2.8 -18,-2.5 -2,-0.5 2,-0.3 -0.732 1.7-179.1-107.1 174.3 -19.2 21.1 51.2 23 23 A S E +AB 3 33A 16 10,-0.9 10,-1.6 -20,-0.3 2,-0.3 -0.935 13.9 137.1-174.3 136.7 -22.4 22.5 49.8 24 24 A W - 0 0 28 -22,-2.6 2,-0.3 -2,-0.3 4,-0.1 -0.928 48.5 -88.6-177.4-165.1 -24.4 25.7 50.5 25 25 A E S S- 0 0 124 2,-0.9 2,-0.3 6,-0.4 5,-0.1 -0.902 80.5 -56.4-159.8 122.3 -26.3 28.6 49.0 26 26 A K S S+ 0 0 138 -2,-0.3 2,-0.3 3,-0.0 3,-0.0 0.046 121.6 49.8 -75.4 70.5 -24.5 31.4 48.3 27 27 A T - 0 0 58 -2,-0.3 -2,-0.9 4,-0.2 -25,-0.1 -0.819 59.5-151.7-129.3 179.1 -22.9 32.2 51.3 28 28 A L S > S+ 0 0 0 -2,-0.3 3,-1.8 -4,-0.1 -5,-0.1 0.664 99.2 67.3 -90.1 -29.7 -21.0 29.8 53.6 29 29 A E T 3 S+ 0 0 67 1,-0.3 24,-0.1 23,-0.0 23,-0.1 0.575 87.3 66.1 -67.7 -17.7 -22.1 32.0 56.4 30 30 A S T 3 S- 0 0 52 1,-0.3 19,-1.0 -5,-0.1 -1,-0.3 0.519 121.9 -88.5 -81.1 -7.6 -25.7 31.0 56.0 31 31 A G E < - C 0 48A 10 -3,-1.8 -6,-0.4 17,-0.3 -1,-0.3 -0.477 46.6-148.4 117.8 168.8 -24.8 27.4 57.1 32 32 A F E - C 0 47A 6 15,-1.3 15,-2.4 -2,-0.2 2,-0.2 -0.972 11.9-120.7-168.4 164.1 -23.6 24.4 55.0 33 33 A V E -BC 23 46A 61 -10,-1.6 -10,-0.9 -2,-0.3 13,-0.2 -0.732 26.7-161.8-117.1 165.5 -23.7 20.6 54.7 34 34 A I E -B 22 0A 0 11,-1.5 2,-0.3 -2,-0.2 -12,-0.2 -0.651 9.9-174.0-164.7 81.2 -20.6 18.6 54.8 35 35 A T E -B 21 0A 16 -14,-1.5 -14,-2.8 -2,-0.2 2,-0.3 -0.623 4.2-168.8 -86.9 138.4 -19.9 15.0 53.8 36 36 A L E +BD 20 43A 0 7,-2.9 7,-0.9 -2,-0.3 2,-0.3 -0.743 14.9 165.7-106.1 170.7 -16.6 13.2 54.3 37 37 A T E -BD 19 42A 4 -18,-0.6 -18,-1.8 -2,-0.3 5,-0.2 -0.946 32.6-157.4-169.6 159.6 -15.7 9.9 52.7 38 38 A D - 0 0 28 3,-0.9 284,-0.2 -2,-0.3 4,-0.1 0.360 61.5 -91.1-126.5 13.1 -12.8 7.6 52.0 39 39 A G S S+ 0 0 0 2,-0.6 3,-0.1 282,-0.1 -21,-0.0 -0.091 125.6 49.9 112.0 -29.0 -13.9 5.5 48.9 40 40 A H S S+ 0 0 91 1,-0.1 2,-0.2 83,-0.0 80,-0.1 0.248 116.3 19.5-143.7 -22.0 -15.4 2.8 51.2 41 41 A S - 0 0 27 78,-0.1 -3,-0.9 77,-0.1 -2,-0.6 -0.882 61.5-148.6-152.0-177.0 -17.6 4.8 53.8 42 42 A A E -D 37 0A 2 74,-0.2 74,-2.0 -2,-0.2 2,-0.3 -0.728 7.5-171.6-169.3 119.2 -19.3 8.2 54.1 43 43 A W E -DE 36 115A 18 -7,-0.9 -7,-2.9 72,-0.2 72,-0.2 -0.886 11.3-177.6-118.8 145.1 -20.2 10.6 57.0 44 44 A T E + E 0 114A 31 70,-1.7 70,-0.9 -2,-0.3 2,-0.2 -0.330 10.7 152.8-129.6-158.4 -22.3 13.8 57.0 45 45 A G - 0 0 6 68,-0.2 -11,-1.5 -2,-0.1 2,-0.3 -0.760 29.1-116.4 144.6 163.6 -23.6 16.8 59.0 46 46 A T E -C 33 0A 89 66,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.963 11.1-160.1-140.3 147.1 -24.8 20.4 58.9 47 47 A V E -C 32 0A 15 -15,-2.4 -15,-1.3 -2,-0.3 2,-0.3 -0.845 20.8-140.3-125.2 160.2 -23.6 23.6 60.4 48 48 A S E > -C 31 0A 41 -2,-0.3 4,-2.1 -17,-0.3 -17,-0.3 -0.917 24.9-103.4-134.9 154.0 -25.8 26.7 60.8 49 49 A E H > S+ 0 0 102 -19,-1.0 4,-0.8 -2,-0.3 -18,-0.2 0.756 120.2 37.2 -34.1 -43.7 -25.7 30.4 60.4 50 50 A S H > S+ 0 0 78 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.812 105.4 61.2 -95.4 -40.6 -25.5 31.0 64.1 51 51 A E H >> S+ 0 0 93 -3,-0.3 4,-2.3 1,-0.2 3,-0.6 0.904 108.3 52.3 -42.4 -50.8 -23.3 28.1 65.3 52 52 A I H 3X S+ 0 0 3 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.923 108.1 49.1 -52.5 -46.8 -20.8 29.8 63.0 53 53 A S H 3X S+ 0 0 40 -4,-0.8 4,-0.6 -5,-0.3 -1,-0.2 0.679 113.0 47.3 -67.6 -23.2 -21.4 33.2 64.7 54 54 A Q H S+ 0 0 2 -4,-2.3 5,-2.6 -5,-0.2 -1,-0.2 0.864 110.4 50.9 -63.2 -38.1 -16.4 33.2 66.0 57 57 A D H ><5S+ 0 0 119 -4,-0.6 3,-1.4 -3,-0.3 -2,-0.2 0.876 104.8 56.7 -65.0 -42.2 -17.4 34.7 69.2 58 58 A D H 3<5S+ 0 0 101 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.782 109.7 46.8 -55.6 -31.0 -15.6 32.0 71.1 59 59 A M T 3<5S- 0 0 54 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.350 106.3-127.3 -96.1 5.1 -12.5 33.0 69.3 60 60 A E T < 5 + 0 0 185 -3,-1.4 2,-0.5 1,-0.2 -3,-0.2 0.898 62.5 143.4 43.8 47.8 -12.9 36.6 69.9 61 61 A M < - 0 0 46 -5,-2.6 -1,-0.2 3,-0.0 -2,-0.2 -0.965 59.4-105.2-124.7 130.7 -12.5 37.1 66.1 62 62 A E > - 0 0 137 -2,-0.5 4,-2.2 -3,-0.1 -1,-0.0 -0.089 36.1-121.8 -37.3 129.8 -14.3 39.6 63.8 63 63 A K H > S+ 0 0 45 2,-0.2 4,-1.8 3,-0.2 5,-0.3 0.879 107.2 49.3 -54.7 -43.5 -16.9 37.7 61.7 64 64 A G H > S+ 0 0 41 1,-0.2 4,-3.9 2,-0.2 3,-0.2 0.996 112.9 51.0 -57.5 -58.5 -15.7 38.5 58.1 65 65 A K H > S+ 0 0 143 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.820 110.0 49.4 -27.9 -53.0 -12.2 37.4 59.2 66 66 A Y H X S+ 0 0 6 -4,-2.2 4,-2.9 2,-0.2 -1,-0.2 0.941 111.7 45.8 -65.8 -48.5 -13.7 34.2 60.6 67 67 A V H X S+ 0 0 2 -4,-1.8 4,-2.9 -3,-0.2 5,-0.3 0.912 107.2 61.5 -61.0 -41.6 -15.6 33.3 57.5 68 68 A G H X S+ 0 0 25 -4,-3.9 4,-2.2 -5,-0.3 3,-0.5 0.971 108.0 43.6 -37.4 -65.9 -12.4 34.2 55.6 69 69 A E H X S+ 0 0 26 -4,-2.6 4,-2.6 1,-0.3 5,-0.3 0.843 110.4 54.9 -55.3 -45.1 -10.8 31.4 57.6 70 70 A L H X S+ 0 0 3 -4,-2.9 4,-3.6 2,-0.2 5,-0.3 0.919 108.0 47.8 -52.6 -47.9 -13.6 29.0 57.0 71 71 A R H X S+ 0 0 111 -4,-2.9 4,-2.4 -3,-0.5 6,-0.6 0.954 114.0 47.8 -60.0 -48.2 -13.6 29.3 53.2 72 72 A K H <>S+ 0 0 63 -4,-2.2 5,-1.0 -5,-0.3 6,-0.7 0.859 118.1 40.9 -62.5 -40.4 -9.8 28.8 53.2 73 73 A A H ><5S+ 0 0 6 -4,-2.6 3,-0.5 -5,-0.2 -2,-0.2 0.955 126.8 30.8 -68.1 -51.6 -10.0 25.8 55.5 74 74 A L H 3<5S+ 0 0 0 -4,-3.6 -2,-0.2 -5,-0.3 -52,-0.2 0.661 122.9 42.1 -89.1 -13.5 -13.1 24.1 53.9 75 75 A L T 3<5S- 0 0 23 -4,-2.4 -1,-0.2 -5,-0.3 -3,-0.1 0.187 109.4-103.2-121.5 17.6 -13.0 25.1 50.2 76 76 A S T < 5S+ 0 0 78 -3,-0.5 -4,-0.2 -4,-0.3 -3,-0.2 0.925 76.0 140.2 46.6 52.6 -9.2 24.7 49.4 77 77 A G < + 0 0 46 -5,-1.0 -5,-0.2 -6,-0.6 -4,-0.2 0.267 26.8 144.4 -97.7 12.3 -8.8 28.5 49.6 78 78 A A - 0 0 49 -6,-0.7 -5,-0.0 -7,-0.2 -9,-0.0 -0.297 42.1-141.0 -69.1 126.4 -5.4 28.2 51.3 79 79 A G - 0 0 32 -2,-0.1 -1,-0.1 1,-0.1 -2,-0.0 -0.001 36.0 -96.2 -58.1 177.1 -2.5 30.6 50.7 80 80 A P S S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.942 127.6 48.9 -61.4 -46.1 1.2 29.4 50.4 81 81 A A S S+ 0 0 77 2,-0.0 -3,-0.1 1,-0.0 0, 0.0 0.970 90.5 97.9 -47.9 -75.3 1.6 30.4 54.1 82 82 A D - 0 0 31 1,-0.1 2,-0.5 17,-0.0 19,-0.1 0.263 47.0-175.3 -36.7 114.7 -1.6 28.7 55.4 83 83 A V - 0 0 81 17,-0.5 17,-2.7 2,-0.0 2,-0.3 -0.953 8.7-175.0-112.3 123.3 -1.3 25.3 57.1 84 84 A Y E -F 99 0B 32 -2,-0.5 2,-0.4 15,-0.2 15,-0.2 -0.891 9.3-151.7-121.2 152.7 -4.6 23.6 58.1 85 85 A T E -F 98 0B 30 13,-3.1 13,-2.2 -2,-0.3 2,-0.5 -0.933 2.5-155.2-132.5 139.3 -5.1 20.4 59.9 86 86 A F E -F 97 0B 24 -77,-0.4 -75,-2.8 -2,-0.4 2,-0.5 -0.953 10.4-174.8-128.3 125.4 -8.0 17.9 59.8 87 87 A N E +F 96 0B 24 9,-3.7 9,-2.6 -2,-0.5 2,-0.4 -0.942 7.1 166.5-129.5 132.1 -9.1 15.5 62.5 88 88 A F E -F 95 0B 11 -2,-0.5 2,-0.7 7,-0.2 7,-0.2 -0.994 23.5-154.1-144.4 133.9 -11.7 12.8 62.7 89 89 A S > - 0 0 25 5,-1.3 4,-1.7 -2,-0.4 5,-0.5 -0.938 4.8-162.3-100.5 111.1 -12.7 9.9 64.8 90 90 A K T 4 S+ 0 0 128 -2,-0.7 -1,-0.2 2,-0.2 25,-0.1 0.927 96.0 49.5 -34.9 -49.5 -14.5 7.2 62.9 91 91 A E T 4 S+ 0 0 108 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.924 121.9 25.4 -76.2 -52.2 -15.6 6.2 66.4 92 92 A S T 4 S- 0 0 82 2,-0.1 -1,-0.2 20,-0.0 -2,-0.2 0.540 95.1-138.8 -82.4 -3.7 -16.8 9.3 68.1 93 93 A C < + 0 0 26 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