==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 16-SEP-13 4MQD . COMPND 2 MOLECULE: DNA-ENTRY NUCLEASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS SUBSP. SUBTILIS; . AUTHOR C.CHANG,J.MACK,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR STRU . 530 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25732.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 385 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 202 38.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.5 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 . 103 19.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 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 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 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 PARALLEL BRIDGES PER LADDER . 4 6 4 12 4 0 0 4 4 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 6 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 0 A A 0 0 129 0, 0.0 2,-1.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 144.6 33.4 84.9 17.4 2 1 A X - 0 0 80 2,-0.0 2,-0.3 0, 0.0 130,-0.1 -0.707 360.0-166.3 -83.9 104.1 34.0 81.3 16.2 3 2 A I + 0 0 62 -2,-1.0 2,-0.3 60,-0.0 62,-0.2 -0.738 15.2 162.2 -97.8 139.3 32.6 81.1 12.7 4 3 A K E -A 64 0A 5 60,-1.7 60,-2.7 -2,-0.3 2,-0.3 -0.962 14.2-167.7-157.7 134.9 32.1 77.8 10.9 5 4 A S E -AB 63 473A 22 468,-3.3 468,-2.7 -2,-0.3 2,-0.3 -0.945 9.2-146.8-128.0 150.1 30.0 76.8 7.8 6 5 A W E - B 0 472A 10 56,-1.5 466,-0.2 -2,-0.3 465,-0.1 -0.875 26.8-102.9-117.0 146.9 29.1 73.4 6.4 7 6 A K - 0 0 86 464,-2.4 55,-0.3 -2,-0.3 53,-0.1 -0.363 55.1 -91.1 -56.7 138.7 28.5 72.1 2.9 8 7 A P - 0 0 46 0, 0.0 2,-0.5 0, 0.0 53,-0.2 -0.315 43.4-148.6 -55.4 139.2 24.8 71.8 2.1 9 8 A Q E -C 60 0A 43 51,-1.9 51,-2.7 -3,-0.1 2,-0.1 -0.961 5.6-135.9-119.8 119.8 23.5 68.3 2.9 10 9 A E E +C 59 0A 84 -2,-0.5 2,-0.3 49,-0.2 49,-0.2 -0.465 29.2 178.3 -70.0 141.3 20.6 66.7 1.0 11 10 A L E -C 58 0A 2 47,-2.9 47,-3.1 -2,-0.1 2,-0.7 -0.972 29.9-130.5-151.2 129.5 18.0 65.0 3.2 12 11 A S E -C 57 0A 66 -2,-0.3 2,-0.4 45,-0.2 45,-0.2 -0.744 28.7-146.5 -82.0 113.9 14.8 63.1 2.5 13 12 A I - 0 0 5 43,-2.8 2,-0.3 -2,-0.7 3,-0.1 -0.684 18.7-177.7 -84.0 130.1 12.1 64.6 4.7 14 13 A S B > +G 17 0B 40 3,-0.7 3,-1.1 -2,-0.4 79,-0.5 -0.949 64.4 10.0-123.7 149.5 9.4 62.2 6.0 15 14 A Y T 3 S- 0 0 155 -2,-0.3 -1,-0.1 1,-0.2 37,-0.1 0.817 119.2 -76.3 53.4 36.7 6.4 63.0 8.2 16 15 A H T 3 S+ 0 0 90 1,-0.1 36,-2.0 -3,-0.1 2,-0.3 0.805 106.6 87.9 50.0 41.7 7.0 66.8 7.8 17 16 A Q E < -GH 14 51B 8 -3,-1.1 -3,-0.7 34,-0.3 76,-0.4 -0.996 47.8-169.2-159.8 157.1 9.9 66.9 10.3 18 17 A F E - H 0 50B 0 32,-1.6 32,-3.0 -2,-0.3 2,-0.4 -0.958 23.0-139.1-144.5 157.1 13.6 66.6 10.9 19 18 A T E -IH 91 49B 10 72,-2.9 72,-1.7 -2,-0.3 2,-0.5 -0.955 7.4-153.5-130.1 131.9 15.3 66.4 14.3 20 19 A V E +IH 90 48B 0 28,-3.4 28,-2.7 -2,-0.4 2,-0.3 -0.899 36.3 159.0 -98.6 124.8 18.5 67.9 15.8 21 20 A F E -IH 89 47B 2 68,-2.3 68,-2.7 -2,-0.5 26,-0.2 -0.913 40.7 -74.6-147.3 169.6 19.8 65.7 18.6 22 21 A Q E > -I 88 0B 8 24,-0.5 3,-1.0 -2,-0.3 66,-0.2 -0.227 45.9-109.5 -68.6 154.3 22.8 64.8 20.7 23 22 A K T 3 S+ 0 0 78 64,-1.2 2,-0.3 62,-0.4 65,-0.1 0.845 114.3 32.7 -50.1 -44.2 25.7 62.6 19.4 24 23 A D T 3 S+ 0 0 134 63,-0.2 2,-0.3 2,-0.0 -1,-0.3 -0.518 100.3 94.0-120.1 62.2 24.8 59.6 21.5 25 24 A S < - 0 0 31 -3,-1.0 -4,-0.1 -2,-0.3 0, 0.0 -0.987 60.2-139.4-147.9 154.4 21.0 59.7 21.8 26 25 A T - 0 0 130 -2,-0.3 -3,-0.0 -5,-0.0 -2,-0.0 -0.892 28.1-152.8-117.7 98.4 17.9 58.2 20.1 27 26 A P - 0 0 35 0, 0.0 18,-0.0 0, 0.0 -8,-0.0 -0.433 7.8-130.4 -78.3 144.0 15.2 60.9 19.9 28 27 A P - 0 0 82 0, 0.0 2,-0.4 0, 0.0 16,-0.0 -0.240 31.7 -91.7 -79.0 173.9 11.5 60.0 19.7 29 28 A V - 0 0 96 1,-0.0 2,-0.1 -2,-0.0 -10,-0.0 -0.760 49.1-124.0 -87.1 135.1 8.9 61.4 17.2 30 29 A X - 0 0 20 -2,-0.4 2,-1.2 12,-0.1 -1,-0.0 -0.402 17.0-106.2 -87.1 155.8 7.3 64.5 18.6 31 30 A D - 0 0 130 -2,-0.1 2,-1.8 1,-0.1 5,-0.2 -0.673 33.0-161.0 -81.1 97.8 3.6 65.2 19.1 32 31 A W + 0 0 45 -2,-1.2 -1,-0.1 4,-0.1 10,-0.1 -0.507 23.2 165.7 -85.6 73.1 2.8 67.6 16.2 33 32 A T > - 0 0 60 -2,-1.8 4,-3.2 1,-0.1 5,-0.2 -0.227 56.7 -93.5 -73.4 172.2 -0.4 69.2 17.5 34 33 A D H > S+ 0 0 146 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.840 128.8 50.5 -57.4 -34.4 -1.8 72.4 16.0 35 34 A E H > S+ 0 0 133 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.959 113.3 42.3 -68.8 -52.7 0.0 74.4 18.7 36 35 A A H >>S+ 0 0 12 1,-0.2 4,-2.1 2,-0.2 5,-1.0 0.879 115.2 52.6 -59.9 -39.7 3.4 72.7 18.1 37 36 A I H <5S+ 0 0 55 -4,-3.2 -1,-0.2 2,-0.2 -2,-0.2 0.915 110.2 46.9 -59.9 -46.2 2.8 73.0 14.3 38 37 A E H <5S+ 0 0 139 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.866 113.1 49.2 -66.9 -37.4 2.1 76.7 14.6 39 38 A K H <5S- 0 0 104 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.840 104.8-137.3 -66.8 -34.5 5.2 77.1 16.8 40 39 A G T <5S+ 0 0 3 -4,-2.1 11,-2.2 1,-0.2 2,-0.3 0.538 70.1 60.7 88.1 8.5 7.2 75.1 14.1 41 40 A Y E < -J 50 0B 71 -5,-1.0 2,-0.3 9,-0.2 -1,-0.2 -0.976 55.3-158.4-154.4 166.7 9.1 73.0 16.6 42 41 A A E -J 49 0B 15 7,-2.1 7,-2.8 -2,-0.3 2,-0.3 -0.904 17.7-161.8-151.9 124.2 8.8 70.5 19.4 43 42 A A E +J 48 0B 61 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.743 14.1 166.4-110.9 154.0 11.5 69.8 22.0 44 43 A A E > -J 47 0B 39 3,-2.5 3,-1.8 -2,-0.3 2,-0.3 -0.868 60.9 -33.5-165.3 134.4 12.3 67.0 24.4 45 44 A D T 3 S- 0 0 178 1,-0.3 -2,-0.0 -2,-0.3 0, 0.0 -0.392 127.4 -23.1 56.8-113.2 15.4 66.1 26.5 46 45 A G T 3 S+ 0 0 13 -2,-0.3 -24,-0.5 35,-0.1 2,-0.3 -0.201 121.3 91.0-117.8 40.7 18.3 67.2 24.4 47 46 A A E < -HJ 21 44B 7 -3,-1.8 -3,-2.5 -26,-0.2 2,-0.4 -0.990 50.7-164.1-139.5 143.8 16.6 67.1 21.1 48 47 A I E -HJ 20 43B 3 -28,-2.7 -28,-3.4 -2,-0.3 2,-0.5 -0.995 7.3-159.2-127.4 124.5 14.6 69.6 18.9 49 48 A S E -HJ 19 42B 0 -7,-2.8 -7,-2.1 -2,-0.4 2,-0.4 -0.894 11.5-153.3 -99.9 132.4 12.4 68.6 16.0 50 49 A F E -HJ 18 41B 1 -32,-3.0 -32,-1.6 -2,-0.5 2,-0.3 -0.852 17.9-117.1-105.4 141.0 11.6 71.2 13.4 51 50 A E E -H 17 0B 51 -11,-2.2 2,-0.3 -2,-0.4 -34,-0.3 -0.561 26.9-155.6 -74.6 137.0 8.5 71.2 11.3 52 51 A A - 0 0 1 -36,-2.0 3,-0.1 -2,-0.3 -12,-0.0 -0.858 18.6-130.3-111.9 151.0 9.1 70.9 7.5 53 52 A Q S S- 0 0 59 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.854 81.9 -7.6 -69.0 -37.4 6.6 72.2 4.9 54 53 A R S S- 0 0 118 2,-0.1 2,-0.8 -3,-0.0 -1,-0.2 -0.973 73.2 -94.1-155.3 165.4 6.6 69.0 2.9 55 54 A N S S+ 0 0 79 -2,-0.3 2,-0.3 -39,-0.1 -41,-0.1 -0.794 73.2 111.9 -88.2 110.1 8.1 65.5 2.4 56 55 A T S S- 0 0 58 -2,-0.8 -43,-2.8 -45,-0.1 2,-1.1 -0.947 79.1 -68.2-164.0 171.4 10.8 66.0 -0.2 57 56 A K E +C 12 0A 127 -2,-0.3 -45,-0.2 -45,-0.2 2,-0.2 -0.713 65.6 177.4 -76.5 101.6 14.5 65.9 -0.9 58 57 A A E -C 11 0A 0 -47,-3.1 -47,-2.9 -2,-1.1 2,-0.4 -0.589 27.1-122.6-105.0 166.0 15.5 69.0 1.1 59 58 A F E -Cd 10 125A 45 65,-2.3 67,-2.9 -49,-0.2 2,-0.6 -0.936 14.6-151.9-111.2 133.6 18.9 70.7 1.8 60 59 A I E -Cd 9 126A 0 -51,-2.7 -51,-1.9 -2,-0.4 2,-0.7 -0.930 7.3-167.7-103.3 119.3 20.1 71.3 5.4 61 60 A L E - d 0 127A 27 65,-2.6 67,-3.3 -2,-0.6 2,-0.4 -0.901 9.8-167.7-106.7 101.7 22.5 74.3 5.7 62 61 A F E + d 0 128A 1 -2,-0.7 -56,-1.5 -55,-0.3 2,-0.3 -0.741 9.0 178.1 -92.4 137.8 24.1 74.2 9.1 63 62 A R E -Ad 5 129A 25 65,-3.2 67,-3.0 -2,-0.4 2,-0.5 -0.975 22.8-147.5-138.0 150.9 26.0 77.2 10.4 64 63 A L E S-Ad 4 130A 2 -60,-2.7 -60,-1.7 -2,-0.3 67,-0.2 -0.981 82.6 -20.1-120.3 117.8 27.9 78.2 13.6 65 64 A N S S+ 0 0 27 65,-2.5 2,-0.2 -2,-0.5 66,-0.1 0.860 84.3 175.7 54.1 44.0 27.8 81.9 14.6 66 65 A S - 0 0 23 1,-0.1 -1,-0.2 64,-0.1 -3,-0.1 -0.571 25.6-171.3 -77.2 140.2 26.8 83.2 11.1 67 66 A S + 0 0 112 -2,-0.2 2,-0.4 2,-0.1 -1,-0.1 0.304 49.0 120.8-108.1 2.3 26.1 86.9 10.7 68 67 A E - 0 0 36 1,-0.1 -2,-0.1 2,-0.0 99,-0.0 -0.566 65.0-128.1 -68.1 120.8 24.9 86.4 7.1 69 68 A T - 0 0 44 -2,-0.4 2,-0.7 101,-0.1 -2,-0.1 -0.332 9.0-130.8 -67.9 152.0 21.3 87.7 7.0 70 69 A V - 0 0 13 1,-0.1 3,-0.1 57,-0.0 -1,-0.1 -0.913 25.2-179.4-107.3 104.0 18.6 85.4 5.6 71 70 A N + 0 0 3 -2,-0.7 2,-0.4 1,-0.2 -1,-0.1 0.616 65.7 46.5 -83.6 -14.6 16.7 87.6 3.1 72 71 A S + 0 0 26 93,-0.1 2,-0.3 46,-0.0 -1,-0.2 -0.966 68.9 122.0-136.0 118.5 14.1 85.0 2.0 73 72 A Y - 0 0 43 -2,-0.4 41,-0.2 41,-0.1 3,-0.1 -0.973 43.5-151.2-164.9 159.7 12.1 82.7 4.3 74 73 A E S S+ 0 0 110 39,-2.8 2,-0.3 1,-0.3 40,-0.1 0.442 87.5 27.3-112.0 -6.3 8.5 81.6 5.3 75 74 A K E -E 113 0A 61 38,-0.7 38,-2.6 2,-0.0 2,-0.4 -0.953 56.6-169.7-157.4 135.7 9.2 80.6 8.9 76 75 A K E +E 112 0A 112 -2,-0.3 2,-0.4 36,-0.2 36,-0.2 -0.995 10.3 178.5-127.7 124.6 11.8 81.6 11.6 77 76 A V E -E 111 0A 9 34,-1.8 34,-3.0 -2,-0.4 2,-0.5 -0.994 6.9-170.3-128.6 125.5 12.1 79.6 14.8 78 77 A T E +E 110 0A 67 -2,-0.4 32,-0.3 32,-0.3 -2,-0.0 -0.975 14.3 171.2-119.0 123.3 14.7 80.3 17.5 79 78 A V E -E 109 0A 7 30,-3.2 30,-2.8 -2,-0.5 2,-0.1 -0.979 36.3-111.4-134.6 137.8 15.1 77.8 20.3 80 79 A P E -E 108 0A 92 0, 0.0 2,-0.3 0, 0.0 28,-0.2 -0.472 40.1-176.3 -62.6 140.1 17.5 77.3 23.2 81 80 A F E -E 107 0A 10 26,-2.3 26,-1.8 -2,-0.1 2,-0.5 -0.957 15.8-157.8-149.3 123.8 19.7 74.2 22.7 82 81 A H E -E 106 0A 95 -2,-0.3 2,-0.7 24,-0.2 24,-0.2 -0.872 10.0-148.2-104.5 131.0 22.3 72.6 24.9 83 82 A V E -E 105 0A 0 22,-3.0 22,-1.7 -2,-0.5 3,-0.1 -0.886 10.7-172.1 -98.9 113.4 25.0 70.4 23.5 84 83 A T S S+ 0 0 73 -2,-0.7 2,-0.3 1,-0.2 -1,-0.2 0.901 71.1 17.5 -73.4 -44.1 25.9 67.7 26.0 85 84 A E S S- 0 0 108 2,-0.4 2,-0.7 18,-0.1 -62,-0.4 -0.949 101.4 -80.5-131.7 151.7 28.9 66.2 24.2 86 85 A N S S+ 0 0 65 -2,-0.3 2,-0.1 -3,-0.1 18,-0.1 -0.292 101.0 35.3 -57.1 97.1 31.1 67.6 21.3 87 86 A G - 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