==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 30-AUG-12 2LXN . COMPND 2 MOLECULE: GMP SYNTHASE [GLUTAMINE-HYDROLYZING] SUBUNIT A; . SOURCE 2 ORGANISM_SCIENTIFIC: METHANOCALDOCOCCUS JANNASCHII; . AUTHOR R.ALI,S.KUMAR,H.BALARAM,S.P.SARMA . 188 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10175.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 116 61.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 11.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 1 0.5 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 . 14 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 16.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.6 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 1 0 1 0 0 1 2 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 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 0 0 PARALLEL BRIDGES PER LADDER . 1 0 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 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 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 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 0 117 0, 0.0 44,-1.0 0, 0.0 45,-0.3 0.000 360.0 360.0 360.0 148.5 2.1 -0.0 -1.2 2 2 A I E -a 26 0A 1 23,-1.9 25,-1.6 42,-0.2 2,-0.4 -0.654 360.0-150.3 -89.6 143.5 4.8 -2.4 -2.3 3 3 A V E -ab 27 47A 13 43,-1.9 45,-2.1 -2,-0.3 2,-0.6 -0.946 3.6-159.6-117.5 133.2 8.5 -1.4 -2.1 4 4 A I E -ab 28 48A 0 23,-2.9 25,-3.1 -2,-0.4 2,-0.4 -0.927 9.3-170.6-115.3 111.5 11.2 -2.8 -4.4 5 5 A L E -ab 29 49A 2 43,-1.4 45,-1.5 -2,-0.6 2,-0.3 -0.853 12.3-143.3-103.7 133.4 14.8 -2.5 -3.2 6 6 A D - 0 0 31 23,-2.0 46,-0.1 -2,-0.4 45,-0.1 -0.728 13.5-171.8 -95.9 143.0 17.8 -3.3 -5.5 7 7 A N S S- 0 0 2 44,-1.0 47,-0.4 -2,-0.3 50,-0.2 -0.058 77.9 -56.1-121.2 30.2 20.9 -5.0 -4.3 8 8 A G S S+ 0 0 33 1,-0.4 2,-0.3 44,-0.2 44,-0.3 0.045 101.3 123.7 120.2 -25.2 23.1 -4.6 -7.4 9 9 A G - 0 0 5 42,-2.0 -1,-0.4 41,-0.2 3,-0.3 -0.536 45.8-161.0 -73.8 130.0 20.8 -6.2 -9.9 10 10 A Q S > S+ 0 0 167 -2,-0.3 3,-0.5 1,-0.2 -1,-0.1 0.328 77.5 86.7 -90.3 6.7 19.8 -4.1 -12.9 11 11 A Y T 3 + 0 0 137 1,-0.2 3,-0.2 2,-0.1 -1,-0.2 -0.122 54.4 104.3 -97.4 36.0 16.9 -6.4 -13.6 12 12 A V T >> + 0 0 10 -3,-0.3 3,-1.9 1,-0.2 4,-1.5 0.734 60.3 76.1 -86.2 -25.4 14.6 -4.5 -11.2 13 13 A H H <> S+ 0 0 127 -3,-0.5 4,-2.3 1,-0.3 5,-0.2 0.798 89.6 60.0 -55.3 -29.1 12.7 -2.7 -14.0 14 14 A R H 3> S+ 0 0 98 -3,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.753 101.8 53.9 -71.1 -24.4 11.0 -6.0 -14.6 15 15 A I H <> S+ 0 0 0 -3,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.929 115.8 35.1 -75.2 -47.8 9.6 -5.8 -11.0 16 16 A H H X S+ 0 0 68 -4,-1.5 4,-1.6 2,-0.2 -2,-0.2 0.836 118.6 53.3 -74.9 -34.1 8.1 -2.4 -11.3 17 17 A R H X S+ 0 0 130 -4,-2.3 4,-1.8 -5,-0.3 -2,-0.2 0.930 111.2 44.8 -66.5 -47.0 7.1 -3.0 -14.9 18 18 A S H X S+ 0 0 5 -4,-1.6 4,-1.8 1,-0.2 5,-0.2 0.964 110.1 53.3 -62.0 -54.5 5.2 -6.2 -14.2 19 19 A L H X>S+ 0 0 0 -4,-1.8 5,-2.7 1,-0.2 4,-1.3 0.878 107.7 53.7 -48.2 -43.0 3.4 -4.9 -11.1 20 20 A K H ><5S+ 0 0 136 -4,-1.6 3,-0.8 1,-0.2 -1,-0.2 0.947 108.1 47.3 -58.6 -51.6 2.1 -2.0 -13.3 21 21 A Y H 3<5S+ 0 0 189 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.757 114.1 50.1 -62.3 -24.1 0.7 -4.3 -15.9 22 22 A I H 3<5S- 0 0 37 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.659 120.4-110.5 -87.6 -18.6 -0.9 -6.3 -13.1 23 23 A G T <<5S+ 0 0 61 -4,-1.3 2,-0.5 -3,-0.8 -3,-0.2 0.846 70.0 136.9 91.2 39.6 -2.3 -3.2 -11.5 24 24 A V < - 0 0 8 -5,-2.7 2,-0.3 -8,-0.1 -1,-0.3 -0.974 50.0-132.4-124.4 122.8 -0.2 -3.0 -8.3 25 25 A S + 0 0 71 -2,-0.5 -23,-1.9 159,-0.4 2,-0.3 -0.545 42.5 147.9 -73.9 129.5 1.3 0.3 -7.0 26 26 A S E -a 2 0A 15 -2,-0.3 2,-0.4 -25,-0.2 -23,-0.2 -0.988 31.2-148.2-159.6 154.7 5.0 -0.0 -6.2 27 27 A K E -a 3 0A 131 -25,-1.6 -23,-2.9 -2,-0.3 2,-0.4 -0.973 15.9-130.4-131.1 145.0 8.2 2.1 -6.1 28 28 A I E -a 4 0A 45 -2,-0.4 -23,-0.2 -25,-0.2 -25,-0.0 -0.753 20.8-167.2 -96.1 139.2 11.9 1.2 -6.7 29 29 A V E -a 5 0A 8 -25,-3.1 -23,-2.0 -2,-0.4 -2,-0.0 -0.987 15.9-127.7-130.0 134.2 14.6 2.2 -4.2 30 30 A P - 0 0 59 0, 0.0 3,-0.1 0, 0.0 -23,-0.1 -0.122 17.2-124.5 -69.7 170.4 18.4 2.2 -4.7 31 31 A N S S+ 0 0 60 1,-0.2 28,-0.1 -26,-0.1 29,-0.1 0.702 102.2 74.4 -89.2 -23.1 20.8 0.6 -2.2 32 32 A T S S+ 0 0 126 2,-0.1 -1,-0.2 26,-0.0 -3,-0.0 0.810 82.6 88.1 -59.1 -30.2 22.9 3.8 -1.8 33 33 A T S S- 0 0 31 1,-0.1 5,-0.1 -3,-0.1 2,-0.0 -0.272 92.7 -92.5 -69.3 156.6 20.0 5.1 0.3 34 34 A P > - 0 0 78 0, 0.0 3,-1.9 0, 0.0 4,-0.5 -0.340 26.6-120.5 -69.7 149.9 19.9 4.5 4.1 35 35 A L T >> S+ 0 0 75 1,-0.3 4,-2.4 2,-0.2 3,-1.4 0.832 110.1 72.3 -58.8 -32.8 18.0 1.5 5.5 36 36 A E H 3> S+ 0 0 137 1,-0.3 4,-1.4 2,-0.2 -1,-0.3 0.766 86.2 67.7 -54.1 -25.4 15.9 3.9 7.5 37 37 A E H <4 S+ 0 0 82 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.900 112.3 28.5 -62.5 -42.1 14.3 4.8 4.1 38 38 A I H <4 S+ 0 0 4 -3,-1.4 3,-0.5 -4,-0.5 -2,-0.2 0.688 120.5 55.5 -91.1 -22.1 12.7 1.3 3.9 39 39 A E H < S+ 0 0 65 -4,-2.4 3,-0.3 1,-0.2 -2,-0.2 0.605 95.8 67.4 -84.6 -13.1 12.5 0.9 7.6 40 40 A S S < S+ 0 0 85 -4,-1.4 2,-0.6 -5,-0.3 -1,-0.2 0.626 93.5 62.5 -80.7 -14.0 10.5 4.1 7.9 41 41 A N > + 0 0 47 -3,-0.5 3,-1.1 1,-0.1 -1,-0.2 -0.628 53.3 151.5-113.1 71.8 7.6 2.5 6.0 42 42 A K T 3 + 0 0 138 -2,-0.6 -1,-0.1 -3,-0.3 -2,-0.1 0.444 66.4 73.5 -78.8 0.6 6.5 -0.4 8.3 43 43 A E T 3 S+ 0 0 119 -3,-0.1 -1,-0.2 27,-0.0 -2,-0.1 0.636 70.9 117.8 -87.0 -16.5 3.0 0.1 6.9 44 44 A V < - 0 0 9 -3,-1.1 -42,-0.2 1,-0.1 3,-0.1 0.055 57.6-147.6 -46.0 161.0 4.1 -1.5 3.5 45 45 A K S S- 0 0 26 -44,-1.0 2,-0.3 1,-0.4 -43,-0.1 0.810 70.2 -0.7-101.9 -44.9 2.4 -4.7 2.5 46 46 A G - 0 0 0 -45,-0.3 -43,-1.9 137,-0.2 -1,-0.4 -0.959 57.3-149.3-145.9 163.0 5.1 -6.5 0.6 47 47 A I E -bc 3 72A 6 24,-2.4 26,-3.2 -2,-0.3 2,-0.5 -0.986 4.9-152.3-136.9 146.3 8.7 -6.1 -0.6 48 48 A I E -bc 4 73A 0 -45,-2.1 -43,-1.4 -2,-0.3 2,-1.0 -0.973 6.7-151.7-123.0 124.3 10.7 -7.4 -3.6 49 49 A L E -bc 5 74A 1 24,-1.9 26,-2.1 -2,-0.5 29,-0.4 -0.763 22.0-144.6 -96.1 94.0 14.4 -8.0 -3.5 50 50 A S - 0 0 0 -45,-1.5 -43,-0.3 -2,-1.0 -41,-0.2 -0.035 28.1 -92.2 -51.6 158.2 15.7 -7.4 -7.0 51 51 A G + 0 0 1 -40,-0.2 -42,-2.0 26,-0.1 -44,-1.0 0.219 51.4 164.3 -60.0-169.5 18.5 -9.6 -8.3 52 52 A G - 0 0 18 -44,-0.3 -44,-0.2 1,-0.1 3,-0.2 -0.891 48.7 -96.7 164.8 165.7 22.2 -8.8 -8.0 53 53 A P S S- 0 0 76 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.927 102.5 -11.4 -69.7 -47.4 25.8 -9.9 -8.1 54 54 A D > - 0 0 45 -47,-0.4 3,-0.8 -3,-0.1 4,-0.2 -0.919 44.3-157.2-160.1 130.1 26.3 -10.4 -4.4 55 55 A I T 3 S+ 0 0 0 -2,-0.3 6,-0.2 1,-0.2 -47,-0.1 0.314 90.6 74.9 -88.6 8.1 24.2 -9.4 -1.4 56 56 A E T 3 S+ 0 0 133 1,-0.1 -1,-0.2 5,-0.1 3,-0.0 0.385 87.7 59.7 -98.3 1.0 27.4 -9.5 0.8 57 57 A K S < S+ 0 0 136 -3,-0.8 2,-0.3 -50,-0.2 -1,-0.1 0.614 96.3 70.0-100.9 -18.4 28.7 -6.3 -0.6 58 58 A A - 0 0 12 -4,-0.2 3,-0.3 -51,-0.1 4,-0.1 -0.764 64.5-152.3-103.3 148.3 25.7 -4.1 0.5 59 59 A K S > S+ 0 0 166 -2,-0.3 3,-1.3 1,-0.2 4,-0.5 0.610 88.8 77.7 -90.4 -14.8 24.9 -3.2 4.1 60 60 A N T >> S+ 0 0 5 1,-0.3 4,-1.5 2,-0.2 3,-1.1 0.759 74.9 78.8 -65.2 -24.4 21.2 -2.9 3.3 61 61 A C H 3> S+ 0 0 17 -3,-0.3 4,-1.1 1,-0.3 -1,-0.3 0.820 86.9 59.3 -53.2 -32.5 21.0 -6.7 3.4 62 62 A I H <> S+ 0 0 118 -3,-1.3 4,-1.3 1,-0.2 -1,-0.3 0.861 101.0 53.8 -65.6 -36.4 20.9 -6.4 7.2 63 63 A D H <> S+ 0 0 3 -3,-1.1 4,-1.7 -4,-0.5 -1,-0.2 0.877 104.5 54.4 -65.8 -38.6 17.8 -4.3 7.0 64 64 A I H < S+ 0 0 4 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.795 105.6 54.4 -65.8 -28.3 16.0 -7.0 5.0 65 65 A A H < S+ 0 0 47 -4,-1.1 3,-0.5 1,-0.2 -1,-0.2 0.846 115.4 37.2 -73.8 -35.2 16.8 -9.5 7.6 66 66 A L H < S+ 0 0 124 -4,-1.3 3,-0.5 1,-0.2 -2,-0.2 0.620 108.3 65.9 -90.2 -15.8 15.2 -7.5 10.4 67 67 A N >< + 0 0 10 -4,-1.7 3,-1.6 1,-0.2 -1,-0.2 0.103 62.6 116.2 -92.2 21.9 12.4 -6.3 8.1 68 68 A A T 3 + 0 0 10 -3,-0.5 -1,-0.2 1,-0.3 4,-0.2 0.648 47.2 94.5 -63.9 -13.7 11.1 -9.9 7.9 69 69 A K T 3 S+ 0 0 99 -3,-0.5 -1,-0.3 86,-0.1 -2,-0.1 0.818 87.0 49.4 -47.5 -33.5 8.0 -8.5 9.6 70 70 A L S < S- 0 0 30 -3,-1.6 2,-0.7 85,-0.1 -24,-0.1 -0.731 105.2 -89.7-109.3 158.9 6.6 -8.1 6.1 71 71 A P - 0 0 29 0, 0.0 -24,-2.4 0, 0.0 2,-0.5 -0.536 46.9-174.3 -69.8 109.3 6.4 -10.6 3.2 72 72 A I E -cd 47 157A 5 84,-0.7 86,-2.0 -2,-0.7 2,-0.7 -0.930 12.4-157.7-112.1 124.2 9.6 -10.1 1.1 73 73 A L E -cd 48 158A 0 -26,-3.2 -24,-1.9 -2,-0.5 2,-0.3 -0.861 12.8-162.3-103.3 106.8 10.1 -12.0 -2.1 74 74 A G E -cd 49 159A 2 84,-1.6 86,-1.3 -2,-0.7 2,-0.4 -0.618 2.2-161.4 -89.3 147.2 13.7 -12.3 -3.1 75 75 A I E > - d 0 160A 0 -26,-2.1 2,-2.1 -2,-0.3 3,-1.8 -0.985 60.0 -25.9-130.9 139.3 14.9 -13.2 -6.6 76 76 A C T 3 S+ 0 0 40 84,-0.7 4,-0.3 86,-0.5 -25,-0.1 -0.405 148.6 17.2 64.5 -83.4 18.2 -14.5 -7.9 77 77 A L T 3> S+ 0 0 17 -2,-2.1 4,-1.9 -28,-0.2 -1,-0.3 0.671 113.8 78.7 -90.6 -20.6 20.3 -13.1 -5.0 78 78 A G H X> S+ 0 0 0 -3,-1.8 4,-1.6 -29,-0.4 3,-0.8 0.945 93.3 47.4 -51.8 -56.0 17.3 -12.6 -2.7 79 79 A H H 3> S+ 0 0 4 81,-0.8 4,-1.1 1,-0.3 -1,-0.2 0.817 112.6 52.1 -56.5 -31.3 17.0 -16.2 -1.7 80 80 A Q H 3> S+ 0 0 20 -4,-0.3 4,-1.9 -3,-0.2 -1,-0.3 0.786 102.5 59.1 -75.8 -28.5 20.7 -16.2 -1.1 81 81 A L H X>S+ 0 0 5 -4,-1.1 5,-2.6 2,-0.2 4,-2.3 0.991 109.4 42.6 -62.5 -63.8 20.4 -17.9 3.7 84 84 A L H 3<5S+ 0 0 73 -4,-1.9 -1,-0.2 3,-0.3 -2,-0.2 0.795 114.1 56.3 -54.1 -28.7 23.5 -16.0 4.8 85 85 A A H 3<5S+ 0 0 48 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.866 113.1 38.0 -71.9 -37.5 21.2 -14.1 7.1 86 86 A Y H <<5S- 0 0 91 -4,-1.8 -2,-0.2 -3,-0.8 -1,-0.2 0.660 129.7 -93.3 -86.6 -18.4 20.0 -17.3 8.8 87 87 A G T <5S+ 0 0 61 -4,-2.3 -3,-0.3 -5,-0.2 -4,-0.1 0.729 81.1 129.2 109.8 35.0 23.4 -18.9 8.7 88 88 A G < - 0 0 18 -5,-2.6 2,-0.3 -8,-0.1 44,-0.1 -0.159 47.1-120.1-102.8-161.3 23.3 -20.9 5.5 89 89 A E - 0 0 98 -2,-0.1 41,-2.6 42,-0.1 42,-1.6 -0.983 16.2-165.8-145.1 154.2 25.6 -21.2 2.4 90 90 A V E +G 129 0B 35 -2,-0.3 2,-0.2 39,-0.3 39,-0.2 -0.995 14.6 155.6-142.7 147.0 25.4 -20.6 -1.3 91 91 A G E -G 128 0B 18 37,-1.8 37,-1.8 -2,-0.3 2,-0.4 -0.821 40.2 -78.1-151.6-169.7 27.5 -21.6 -4.3 92 92 A R E +G 127 0B 190 35,-0.2 35,-0.2 -2,-0.2 34,-0.1 -0.818 36.8 160.9-105.8 144.0 27.5 -22.2 -8.1 93 93 A A S S+ 0 0 51 33,-1.4 2,-0.4 32,-0.9 33,-0.2 0.666 72.3 5.6-122.1 -60.1 26.3 -25.4 -9.8 94 94 A E - 0 0 90 31,-3.3 31,-0.3 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