==== 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 LIGASE 10-MAY-07 2PVP . COMPND 2 MOLECULE: D-ALANINE-D-ALANINE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI; . AUTHOR D.WU,L.ZHANG,H.JIANG,X.SHEN . 644 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30843.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 446 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 117 18.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.2 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 . 63 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 147 22.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 3 0 0 5 0 1 4 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 0 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 PARALLEL BRIDGES PER LADDER . 3 0 7 3 2 3 4 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 2 2 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 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 H 0 0 217 0, 0.0 2,-0.1 0, 0.0 321,-0.0 0.000 360.0 360.0 360.0 50.9 13.0 -0.3 32.6 2 1 A M - 0 0 60 88,-0.0 2,-0.3 1,-0.0 320,-0.1 -0.453 360.0-141.6 -78.1 149.1 9.3 -1.3 33.0 3 2 A E - 0 0 83 -2,-0.1 88,-0.3 30,-0.1 2,-0.3 -0.830 16.3-162.4-109.8 156.3 8.1 -4.0 35.4 4 3 A F E -a 33 0A 4 28,-2.4 30,-1.2 -2,-0.3 31,-1.2 -0.903 16.6-142.1-132.1 153.7 5.4 -6.6 34.8 5 4 A C E -ab 35 92A 0 86,-2.2 88,-3.4 85,-0.3 2,-0.6 -0.927 21.3-141.1-105.4 148.5 3.1 -9.0 36.7 6 5 A V E -ab 36 93A 0 29,-2.3 31,-3.5 -2,-0.4 2,-0.5 -0.952 14.3-165.6-110.1 120.9 2.5 -12.3 35.1 7 6 A L E +ab 37 94A 4 86,-2.7 88,-2.6 -2,-0.6 2,-0.3 -0.941 24.3 151.2-109.3 125.4 -1.1 -13.5 35.4 8 7 A F E +a 38 0A 0 29,-2.2 31,-2.1 -2,-0.5 2,-0.5 -0.875 28.3 54.1-151.2 172.0 -1.6 -17.2 34.6 9 8 A G E +a 39 0A 0 86,-0.4 88,-0.2 6,-0.3 31,-0.2 -0.882 56.4 160.8 97.7-128.7 -3.8 -20.2 35.4 10 9 A G - 0 0 0 29,-3.2 2,-1.4 -2,-0.5 31,-0.2 -0.052 57.0 -66.9 99.2 164.1 -7.5 -19.8 35.0 11 10 A A S S+ 0 0 45 29,-0.2 2,-0.3 30,-0.1 -1,-0.1 -0.669 91.3 123.0 -87.2 78.3 -10.8 -21.8 34.6 12 11 A S S > S- 0 0 22 -2,-1.4 3,-1.0 86,-0.1 4,-0.2 -0.932 76.8-126.4-141.8 151.8 -9.6 -23.0 31.2 13 12 A F T 3 S+ 0 0 127 -2,-0.3 3,-0.2 1,-0.2 4,-0.1 0.587 117.8 56.8 -70.6 -16.0 -9.0 -26.3 29.4 14 13 A E T 3> S+ 0 0 19 83,-0.4 4,-1.6 1,-0.2 83,-0.4 -0.017 71.2 117.9-103.6 27.3 -5.6 -24.6 28.8 15 14 A H H <> S+ 0 0 15 -3,-1.0 4,-1.5 1,-0.2 -6,-0.3 0.933 75.7 47.6 -59.2 -49.4 -4.9 -24.1 32.5 16 15 A E H > S+ 0 0 118 -3,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.884 110.0 52.9 -61.9 -43.0 -1.8 -26.3 32.5 17 16 A I H > S+ 0 0 66 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.819 104.5 57.0 -62.9 -33.9 -0.4 -24.7 29.4 18 17 A S H X S+ 0 0 0 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.884 104.0 51.7 -65.2 -42.3 -0.8 -21.2 31.0 19 18 A I H X S+ 0 0 6 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.930 110.3 49.6 -56.4 -47.0 1.5 -22.4 33.9 20 19 A V H X S+ 0 0 86 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.902 108.3 54.1 -58.5 -43.7 4.1 -23.5 31.3 21 20 A S H X S+ 0 0 1 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.853 109.2 47.3 -57.1 -39.7 3.7 -20.0 29.6 22 21 A A H X S+ 0 0 0 -4,-1.8 4,-1.5 2,-0.2 -1,-0.2 0.798 110.0 52.2 -75.3 -32.6 4.5 -18.2 32.9 23 22 A I H X S+ 0 0 42 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.917 110.4 49.8 -65.9 -42.8 7.5 -20.5 33.6 24 23 A A H X S+ 0 0 33 -4,-2.3 4,-1.3 1,-0.2 -2,-0.2 0.890 111.5 46.7 -60.8 -44.8 8.9 -19.7 30.1 25 24 A L H X>S+ 0 0 0 -4,-1.7 4,-3.1 2,-0.2 5,-0.6 0.769 105.7 58.9 -75.5 -29.5 8.5 -15.9 30.5 26 25 A K H X5S+ 0 0 47 -4,-1.5 4,-2.2 3,-0.2 -1,-0.2 0.955 108.0 49.0 -52.0 -52.9 10.1 -16.0 34.0 27 26 A G H <5S+ 0 0 38 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.809 119.2 37.1 -53.7 -44.4 13.1 -17.5 32.1 28 27 A V H <5S+ 0 0 36 -4,-1.3 -2,-0.2 -5,-0.1 -1,-0.2 0.891 128.0 28.9 -78.5 -51.2 13.0 -14.8 29.5 29 28 A L H ><5S+ 0 0 2 -4,-3.1 3,-0.9 1,-0.2 -3,-0.2 0.706 82.6 179.4 -85.1 -29.6 12.1 -11.7 31.4 30 29 A K G ><< - 0 0 124 -4,-2.2 3,-1.7 -5,-0.6 -1,-0.2 -0.376 63.7 -0.0 64.0-132.1 13.5 -12.5 34.8 31 30 A D G 3 S+ 0 0 114 1,-0.3 -1,-0.2 -2,-0.1 -5,-0.1 0.070 109.4 83.1-102.3 26.6 13.0 -9.8 37.5 32 31 A R G < S+ 0 0 106 -3,-0.9 -28,-2.4 -6,-0.1 2,-1.6 0.635 78.1 84.0 -61.9 -34.2 11.3 -7.3 35.5 33 32 A I E < +a 4 0A 3 -3,-1.7 -28,-0.2 -30,-0.2 -1,-0.1 -0.572 61.2 175.0 -77.9 89.4 8.5 -9.7 36.6 34 33 A K E + 0 0 91 -2,-1.6 2,-0.3 -30,-1.2 -29,-0.2 0.803 65.1 24.5 -67.0 -32.8 7.8 -8.1 40.0 35 34 A Y E -a 5 0A 56 -31,-1.2 -29,-2.3 -3,-0.2 2,-0.6 -0.996 59.1-154.7-140.2 141.9 4.8 -10.4 40.7 36 35 A F E -a 6 0A 6 12,-0.5 12,-2.0 -2,-0.3 2,-0.6 -0.956 20.5-162.3-114.0 113.6 3.5 -13.8 39.6 37 36 A I E -aC 7 47A 4 -31,-3.5 -29,-2.2 -2,-0.6 2,-0.5 -0.869 1.5-161.7-105.9 118.4 -0.2 -14.0 40.0 38 37 A F E -aC 8 46A 2 8,-2.9 8,-2.8 -2,-0.6 2,-0.5 -0.837 3.5-168.8 -97.7 130.1 -1.9 -17.4 40.0 39 38 A L E -aC 9 45A 0 -31,-2.1 -29,-3.2 -2,-0.5 6,-0.2 -0.981 13.3-157.7-115.3 119.6 -5.6 -17.8 39.3 40 39 A D > - 0 0 11 4,-1.8 3,-2.0 -2,-0.5 -29,-0.2 -0.367 35.3 -93.1 -89.8 177.0 -7.0 -21.2 40.1 41 40 A E T 3 S+ 0 0 76 1,-0.3 -30,-0.1 -31,-0.2 -1,-0.1 0.706 125.0 56.9 -59.7 -23.9 -10.2 -22.9 38.8 42 41 A N T 3 S- 0 0 108 2,-0.1 -1,-0.3 -32,-0.1 -31,-0.0 0.380 118.8-111.3 -92.0 2.1 -12.2 -21.6 41.7 43 42 A H < + 0 0 20 -3,-2.0 2,-0.4 1,-0.3 -2,-0.1 0.773 67.1 142.9 74.9 32.9 -11.2 -18.0 40.8 44 43 A H - 0 0 60 26,-0.1 -4,-1.8 24,-0.0 2,-0.5 -0.845 44.6-134.5 -98.4 141.0 -9.0 -17.2 43.7 45 44 A F E -CD 39 69A 4 24,-1.3 24,-4.5 -2,-0.4 2,-0.4 -0.806 24.9-176.5 -95.5 129.9 -5.9 -15.0 43.2 46 45 A Y E -C 38 0A 30 -8,-2.8 -8,-2.9 -2,-0.5 2,-0.5 -0.968 22.4-134.2-126.7 145.2 -2.6 -16.1 44.8 47 46 A L E -C 37 0A 47 20,-0.4 2,-0.4 -2,-0.4 -10,-0.2 -0.836 25.6-159.4 -97.0 135.0 0.8 -14.6 44.9 48 47 A I - 0 0 8 -12,-2.0 -12,-0.5 -2,-0.5 2,-0.1 -0.940 20.6-113.5-123.2 131.6 3.6 -17.0 44.2 49 48 A E > - 0 0 130 -2,-0.4 3,-2.3 1,-0.1 4,-0.3 -0.411 23.5-130.2 -60.1 132.6 7.3 -16.7 45.0 50 49 A E G > S+ 0 0 88 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.828 110.9 60.2 -50.5 -34.2 9.4 -16.4 41.9 51 50 A S G 3 S+ 0 0 65 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.660 100.6 55.2 -69.4 -18.4 11.6 -19.2 43.4 52 51 A N G < S+ 0 0 45 -3,-2.3 2,-1.8 1,-0.1 -1,-0.3 0.344 74.3 115.5 -96.7 4.4 8.5 -21.4 43.3 53 52 A M < + 0 0 2 -3,-1.3 2,-0.3 -4,-0.3 -1,-0.1 -0.555 51.7 98.0 -78.1 81.7 7.8 -20.9 39.6 54 53 A H S >> S- 0 0 68 -2,-1.8 4,-1.7 1,-0.1 3,-1.0 -0.962 82.3-103.9-166.1 154.7 8.3 -24.5 38.3 55 54 A S H 3> S+ 0 0 82 -2,-0.3 4,-2.0 1,-0.3 5,-0.1 0.772 115.3 57.3 -44.8 -42.9 6.5 -27.7 37.3 56 55 A K H 3> S+ 0 0 167 1,-0.2 4,-0.6 2,-0.2 -1,-0.3 0.883 108.9 44.7 -62.5 -43.0 7.4 -29.5 40.5 57 56 A Y H <4 S+ 0 0 28 -3,-1.0 3,-0.4 1,-0.2 -1,-0.2 0.835 115.6 47.0 -69.3 -37.7 5.8 -26.9 42.8 58 57 A F H >< S+ 0 0 13 -4,-1.7 3,-0.5 1,-0.2 4,-0.3 0.714 98.4 69.2 -81.0 -22.0 2.7 -26.6 40.6 59 58 A A H 3< S+ 0 0 74 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.786 115.8 27.9 -60.9 -29.4 2.3 -30.4 40.5 60 59 A Q T >X S+ 0 0 95 -4,-0.6 3,-2.1 -3,-0.4 4,-0.5 0.304 87.3 118.3-111.3 9.6 1.5 -30.2 44.2 61 60 A I G X4 + 0 0 20 -3,-0.5 3,-1.2 1,-0.3 4,-0.2 0.765 63.3 68.0 -51.3 -35.1 0.0 -26.7 44.2 62 61 A K G 34 S+ 0 0 146 -4,-0.3 -1,-0.3 1,-0.3 -4,-0.1 0.461 105.2 42.8 -70.2 -0.2 -3.5 -27.8 45.4 63 62 A E G <4 S+ 0 0 132 -3,-2.1 -1,-0.3 1,-0.1 -2,-0.2 0.499 86.0 86.7-119.6 -12.7 -2.0 -28.7 48.8 64 63 A K S << S- 0 0 73 -3,-1.2 -2,-0.1 -4,-0.5 -3,-0.1 0.484 83.6-144.4 -70.9 -2.7 0.3 -25.8 49.6 65 64 A K - 0 0 198 -4,-0.2 -3,-0.1 1,-0.1 -2,-0.0 0.873 25.3-170.3 37.1 71.5 -2.8 -24.0 51.0 66 65 A L - 0 0 44 -5,-0.2 -1,-0.1 1,-0.1 -18,-0.1 -0.464 28.0 -97.5 -89.6 160.7 -1.9 -20.5 49.9 67 66 A P - 0 0 72 0, 0.0 -20,-0.4 0, 0.0 -1,-0.1 -0.698 38.1-131.3 -86.0 111.4 -3.6 -17.2 51.0 68 67 A P - 0 0 73 0, 0.0 2,-0.3 0, 0.0 -22,-0.2 -0.272 18.7-152.5 -60.4 132.2 -6.2 -16.0 48.5 69 68 A L B -D 45 0A 8 -24,-4.5 -24,-1.3 9,-0.1 2,-0.5 -0.723 9.0-131.4-100.1 158.5 -6.0 -12.4 47.5 70 69 A I E -F 77 0B 41 7,-1.3 7,-3.7 -2,-0.3 2,-0.2 -0.948 17.2-127.2-113.5 127.0 -9.0 -10.3 46.2 71 70 A L E +F 76 0B 4 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.503 43.0 148.8 -69.4 134.0 -8.8 -8.2 43.1 72 71 A T E > -F 75 0B 7 3,-3.1 3,-1.8 -2,-0.2 41,-0.1 -0.852 53.4 -35.6-147.6-177.0 -9.8 -4.6 43.5 73 72 A H T 3 S- 0 0 37 1,-0.3 41,-0.2 -2,-0.3 40,-0.1 -0.332 126.8 -1.3 -46.9 125.0 -9.1 -1.1 42.1 74 73 A N T 3 S- 0 0 55 39,-2.5 15,-1.6 36,-0.2 2,-0.3 0.328 130.5 -40.2 70.8 -0.3 -5.4 -0.8 41.3 75 74 A G E < S-FG 72 88B 0 -3,-1.8 -3,-3.1 13,-0.2 2,-0.4 -0.987 90.5 -15.5 159.5-140.6 -4.4 -4.4 42.4 76 75 A L E -FG 71 87B 0 11,-2.1 11,-3.0 -2,-0.3 2,-0.6 -0.860 48.2-131.3-114.8 138.5 -4.9 -7.0 45.1 77 76 A L E +FG 70 86B 11 -7,-3.7 -7,-1.3 -2,-0.4 2,-0.3 -0.748 26.9 175.5 -92.4 117.3 -6.4 -6.7 48.6 78 77 A K E - G 0 85B 65 7,-3.3 7,-4.1 -2,-0.6 2,-0.3 -0.895 24.2-126.7-113.5 152.7 -4.5 -8.1 51.5 79 78 A N E + G 0 84B 65 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.761 30.5 164.7-101.7 147.2 -5.6 -7.8 55.1 80 79 A S E > - G 0 83B 41 3,-1.0 3,-1.0 -2,-0.3 330,-0.1 -0.716 57.5 -85.4-134.8-170.7 -3.6 -6.5 58.1 81 80 A F T 3 S+ 0 0 183 1,-0.2 330,-0.2 -2,-0.2 3,-0.1 0.690 132.6 54.2 -70.3 -21.1 -4.2 -5.3 61.7 82 81 A L T 3 S- 0 0 140 1,-0.4 -1,-0.2 328,-0.1 2,-0.2 0.310 117.1-123.3 -92.5 5.4 -4.8 -1.9 60.0 83 82 A G E < S+G 80 0B 5 -3,-1.0 -3,-1.0 327,-0.1 -1,-0.4 -0.547 73.1 27.6 84.5-152.9 -7.4 -3.6 57.7 84 83 A A E -G 79 0B 56 -5,-0.2 2,-0.5 -2,-0.2 -5,-0.2 -0.160 61.5-173.3 -50.2 119.6 -7.4 -3.5 53.9 85 84 A K E -G 78 0B 91 -7,-4.1 -7,-3.3 2,-0.0 2,-0.4 -0.984 14.8-141.6-118.3 124.6 -3.9 -3.2 52.4 86 85 A I E -G 77 0B 76 -2,-0.5 2,-0.9 -9,-0.2 -9,-0.2 -0.718 5.0-155.4 -90.3 126.3 -3.5 -2.7 48.7 87 86 A I E -G 76 0B 18 -11,-3.0 -11,-2.1 -2,-0.4 2,-0.3 -0.898 22.7-144.1 -96.3 103.6 -0.8 -4.4 46.6 88 87 A E E -G 75 0B 126 -2,-0.9 -13,-0.2 -13,-0.2 -14,-0.1 -0.542 14.0-139.3 -71.4 132.2 -0.5 -2.1 43.6 89 88 A L - 0 0 23 -15,-1.6 27,-0.2 -2,-0.3 3,-0.2 -0.756 1.4-139.5 -97.9 134.5 0.3 -4.0 40.4 90 89 A P - 0 0 27 0, 0.0 -85,-0.3 0, 0.0 -86,-0.1 -0.446 66.0 -43.5 -76.9 167.4 2.7 -3.0 37.7 91 90 A L S S- 0 0 17 -88,-0.3 -86,-2.2 -87,-0.2 2,-0.4 0.060 70.6-135.9 -25.2 117.9 1.5 -3.6 34.1 92 91 A V E -be 5 117A 2 24,-2.7 26,-2.3 -88,-0.2 2,-0.7 -0.746 5.6-146.0 -91.7 135.1 0.0 -7.1 34.0 93 92 A I E -be 6 118A 0 -88,-3.4 -86,-2.7 -2,-0.4 2,-0.7 -0.907 17.2-141.7 -94.1 113.4 0.8 -9.6 31.3 94 93 A N E +b 7 0A 1 24,-2.1 -86,-0.1 -2,-0.7 -88,-0.1 -0.722 34.7 160.2 -78.4 111.4 -2.4 -11.7 30.7 95 94 A L + 0 0 0 -88,-2.6 2,-1.0 -2,-0.7 -86,-0.4 0.041 29.1 122.8-119.1 18.9 -1.2 -15.3 30.1 96 95 A V - 0 0 0 -88,-0.2 2,-0.1 4,-0.1 -81,-0.1 -0.767 53.0-151.5 -84.7 103.9 -4.4 -17.1 30.8 97 96 A H - 0 0 3 -2,-1.0 -83,-0.4 -83,-0.4 4,-0.1 -0.432 53.5 -18.4 -73.6 147.1 -5.1 -18.9 27.6 98 97 A G S >>>S+ 0 0 3 207,-0.1 4,-2.6 -2,-0.1 3,-1.1 -0.338 118.2 46.5 69.3-130.0 -8.6 -19.8 26.6 99 98 A G T 345S+ 0 0 10 1,-0.2 -88,-0.1 2,-0.2 -85,-0.1 -0.248 127.7 1.0 -55.5 129.7 -11.2 -19.6 29.3 100 99 A D T 345S+ 0 0 1 1,-0.1 6,-1.4 -90,-0.1 -1,-0.2 0.108 132.6 52.2 75.3 -21.3 -11.0 -16.5 31.4 101 100 A G T <45S+ 0 0 0 -3,-1.1 3,-0.2 -4,-0.1 6,-0.2 0.726 120.2 27.2-101.7 -38.9 -8.0 -14.9 29.6 102 101 A E T <5S+ 0 0 18 -4,-2.6 27,-0.2 1,-0.1 26,-0.2 0.457 107.9 71.1-105.8 -3.0 -9.2 -15.0 26.0 103 102 A D S S+ 0 0 0 -3,-0.2 4,-1.7 16,-0.1 5,-0.1 0.171 96.1 104.2 106.9 -17.8 -13.3 -11.3 27.7 105 104 A K H > S+ 0 0 21 2,-0.2 4,-2.2 1,-0.2 3,-0.3 0.976 85.2 36.0 -66.6 -58.9 -13.6 -11.9 31.4 106 105 A L H > S+ 0 0 0 -6,-1.4 4,-2.2 1,-0.2 5,-0.3 0.860 114.8 58.8 -64.2 -33.7 -10.1 -11.0 32.7 107 106 A A H > S+ 0 0 0 -6,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.899 109.4 44.4 -56.3 -41.3 -10.0 -8.2 30.1 108 107 A S H X S+ 0 0 0 -4,-1.7 4,-3.7 -3,-0.3 -2,-0.2 0.900 112.3 51.2 -71.6 -43.3 -13.1 -6.7 31.7 109 108 A L H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.871 112.9 44.7 -59.4 -42.2 -11.9 -7.2 35.3 110 109 A L H <>S+ 0 0 4 -4,-2.2 5,-3.6 2,-0.2 -1,-0.2 0.898 117.1 45.0 -74.3 -40.9 -8.6 -5.5 34.7 111 110 A E H ><5S+ 0 0 79 -4,-1.9 3,-1.8 -5,-0.3 -2,-0.2 0.946 113.0 51.9 -61.8 -48.7 -10.3 -2.7 32.8 112 111 A F H 3<5S+ 0 0 0 -4,-3.7 -2,-0.2 1,-0.3 -3,-0.2 0.897 113.9 43.7 -51.8 -45.5 -13.0 -2.4 35.5 113 112 A Y T 3<5S- 0 0 2 -4,-2.1 -39,-2.5 -5,-0.2 -1,-0.3 0.232 113.1-116.9 -89.3 15.0 -10.3 -2.2 38.2 114 113 A R T < 5 + 0 0 195 -3,-1.8 2,-0.6 1,-0.2 -3,-0.2 0.897 61.3 155.0 48.8 45.2 -8.2 0.3 36.2 115 114 A I < - 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