==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/ANTIBIOTIC 22-APR-09 3H5R . COMPND 2 MOLECULE: MCCB PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.A.REGNI,R.F.ROUSH,D.MILLER,A.NOURSE,C.T.WALSH,B.A.SCHULMAN . 1364 14 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 50417.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 940 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 92 6.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 144 10.6 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 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 . 87 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 173 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 397 29.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.2 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 1 0 3 2 6 0 4 12 8 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 4 8 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 1 9 7 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 ANTIPARALLEL BRIDGES PER LADDER . 0 8 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 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 0 198 0, 0.0 50,-0.5 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 38.8 -25.7 27.7 -4.6 2 2 A D - 0 0 75 48,-0.2 79,-2.9 46,-0.1 2,-0.3 -0.437 360.0-164.4 -75.4 141.5 -22.4 28.4 -3.0 3 3 A Y E -AB 49 80A 52 46,-2.6 46,-2.8 77,-0.3 2,-0.4 -0.929 4.6-164.1-119.8 151.2 -19.1 26.9 -4.2 4 4 A I E - B 0 79A 21 75,-2.8 75,-2.6 -2,-0.3 2,-0.4 -0.980 26.2-110.3-135.1 142.4 -15.8 26.8 -2.3 5 5 A L E - B 0 78A 16 40,-2.6 73,-0.3 -2,-0.4 2,-0.1 -0.600 41.5-116.2 -64.9 126.0 -12.2 26.2 -3.3 6 6 A G > - 0 0 5 71,-3.0 3,-1.5 -2,-0.4 -1,-0.1 -0.417 11.7-131.5 -63.8 138.9 -11.0 22.9 -1.9 7 7 A R T 3 S+ 0 0 98 1,-0.3 611,-1.8 610,-0.1 -1,-0.1 0.753 103.1 68.8 -57.9 -27.7 -8.2 23.2 0.7 8 8 A Y T 3 S+ 0 0 5 609,-0.2 2,-0.6 611,-0.1 14,-0.4 0.320 76.3 106.0 -77.2 7.2 -6.3 20.4 -1.3 9 9 A V < + 0 0 3 -3,-1.5 2,-0.3 68,-0.2 607,-0.1 -0.794 42.9 174.2 -96.8 124.8 -5.7 22.7 -4.3 10 10 A K - 0 0 24 -2,-0.6 11,-3.2 607,-0.1 2,-0.4 -0.886 12.4-158.3-118.8 152.5 -2.3 24.0 -4.9 11 11 A I E -C 20 0B 4 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.966 7.8-164.8-129.7 148.0 -1.1 26.1 -7.9 12 12 A A E -C 19 0B 25 7,-2.0 7,-2.8 -2,-0.4 2,-0.4 -0.994 27.5-126.5-140.6 131.6 2.5 26.5 -9.1 13 13 A R E +C 18 0B 137 -2,-0.4 2,-0.3 5,-0.2 5,-0.3 -0.634 53.9 156.1 -58.8 121.5 4.3 28.8 -11.4 14 14 A Y E > -C 17 0B 86 3,-1.3 3,-1.0 -2,-0.4 -2,-0.1 -0.914 47.8 -27.1-160.0 134.6 5.9 26.1 -13.7 15 15 A G T 3 S- 0 0 60 -2,-0.3 15,-0.0 1,-0.2 4,-0.0 -0.331 120.9 -24.4 62.1-134.9 7.2 26.1 -17.3 16 16 A S T 3 S- 0 0 69 2,-0.1 16,-0.3 -2,-0.1 -1,-0.2 0.706 141.8 -4.0 -80.5 -23.8 5.6 28.7 -19.6 17 17 A G E < S-C 14 0B 0 -3,-1.0 -3,-1.3 14,-0.1 2,-0.3 0.279 94.7-103.5-131.2-103.1 2.4 28.8 -17.5 18 18 A G E -CD 13 29B 0 11,-2.1 11,-3.0 -5,-0.3 2,-0.3 -0.984 19.1 -84.3 176.3 179.9 1.7 26.7 -14.5 19 19 A L E -CD 12 28B 1 -7,-2.8 -7,-2.0 -2,-0.3 2,-0.4 -0.742 23.0-162.0-105.4 147.2 0.1 23.8 -12.6 20 20 A V E +CD 11 27B 1 7,-2.3 7,-2.9 -2,-0.3 -9,-0.2 -0.992 59.7 6.8-128.7 123.8 -3.3 23.7 -11.0 21 21 A G S S- 0 0 0 -11,-3.2 2,-0.4 -2,-0.4 -12,-0.1 -0.073 70.2-109.9 94.8 163.2 -4.0 21.0 -8.5 22 22 A G S S+ 0 0 4 -14,-0.4 3,-0.4 4,-0.1 559,-0.3 -0.995 72.8 13.1-134.7 139.0 -1.9 18.3 -6.7 23 23 A G S > S- 0 0 4 -2,-0.4 3,-1.6 1,-0.2 557,-0.1 -0.690 120.8 -15.4 103.3-152.7 -2.1 14.6 -7.3 24 24 A G T 3 S+ 0 0 23 -2,-0.3 -1,-0.2 1,-0.3 556,-0.1 0.820 135.9 53.6 -58.7 -33.5 -3.8 12.6 -10.0 25 25 A K T 3 S+ 0 0 38 -3,-0.4 -1,-0.3 50,-0.1 -2,-0.1 0.429 74.1 133.9 -85.4 -1.4 -5.9 15.7 -11.0 26 26 A E < - 0 0 37 -3,-1.6 2,-0.4 -7,-0.1 -5,-0.2 -0.279 39.0-163.2 -50.3 126.0 -2.9 18.1 -11.5 27 27 A Q E -D 20 0B 64 -7,-2.9 -7,-2.3 2,-0.0 2,-0.6 -0.971 11.7-146.2-117.4 132.9 -3.3 19.9 -14.8 28 28 A Y E -D 19 0B 87 -2,-0.4 2,-0.7 -9,-0.2 -9,-0.2 -0.848 11.3-163.0 -92.1 121.2 -0.6 21.8 -16.6 29 29 A V E -D 18 0B 19 -11,-3.0 -11,-2.1 -2,-0.6 6,-0.1 -0.943 3.4-164.4-107.7 114.9 -1.9 24.9 -18.4 30 30 A E + 0 0 57 -2,-0.7 2,-0.7 -13,-0.2 -1,-0.1 0.731 67.3 81.8 -68.5 -27.5 0.7 26.0 -20.9 31 31 A N > - 0 0 92 1,-0.1 4,-2.2 -13,-0.1 5,-0.2 -0.750 64.2-158.0 -92.4 114.8 -0.8 29.5 -21.4 32 32 A L H > S+ 0 0 62 -2,-0.7 4,-2.1 -16,-0.3 -1,-0.1 0.814 92.1 52.4 -61.3 -36.0 0.2 32.0 -18.7 33 33 A V H > S+ 0 0 56 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.907 111.5 45.2 -65.5 -44.2 -2.7 34.3 -19.4 34 34 A L H > S+ 0 0 80 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.881 114.5 49.6 -68.1 -36.4 -5.3 31.4 -19.0 35 35 A W H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.873 108.4 51.6 -71.6 -39.0 -3.5 30.2 -15.9 36 36 A E H X S+ 0 0 21 -4,-2.1 4,-2.9 1,-0.2 5,-0.2 0.939 109.7 51.9 -60.8 -43.4 -3.4 33.6 -14.3 37 37 A N H X S+ 0 0 21 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.828 106.1 53.0 -60.8 -33.8 -7.2 33.7 -15.0 38 38 A I H X S+ 0 0 5 -4,-1.6 4,-2.8 2,-0.2 -1,-0.2 0.860 111.1 48.0 -69.6 -33.8 -7.7 30.4 -13.3 39 39 A I H X S+ 0 0 0 -4,-1.8 4,-2.6 2,-0.2 5,-0.2 0.975 111.0 48.2 -69.0 -56.4 -5.9 31.8 -10.3 40 40 A K H X S+ 0 0 49 -4,-2.9 4,-0.8 1,-0.2 -2,-0.2 0.897 116.8 46.4 -49.5 -40.5 -7.9 35.0 -10.3 41 41 A T H >< S+ 0 0 0 -4,-2.2 3,-1.0 -5,-0.2 4,-0.4 0.959 110.9 48.4 -68.4 -52.6 -11.1 32.8 -10.6 42 42 A A H >< S+ 0 0 1 -4,-2.8 3,-1.6 1,-0.3 -37,-0.2 0.857 106.3 60.4 -52.1 -42.6 -10.1 30.2 -7.8 43 43 A Y H >< S+ 0 0 92 -4,-2.6 3,-1.3 1,-0.3 4,-0.3 0.826 95.3 61.7 -57.1 -33.9 -9.3 33.1 -5.5 44 44 A C T << S+ 0 0 10 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.637 104.5 49.7 -71.1 -12.3 -12.9 34.4 -5.8 45 45 A F T < S+ 0 0 0 -3,-1.6 -40,-2.6 -4,-0.4 -1,-0.3 0.230 71.5 105.5-110.4 10.4 -14.1 31.1 -4.2 46 46 A I S < S+ 0 0 26 -3,-1.3 -1,-0.1 -42,-0.2 -2,-0.1 0.918 87.7 47.1 -54.4 -41.5 -11.8 30.9 -1.2 47 47 A T S S- 0 0 90 -4,-0.3 2,-0.2 -3,-0.2 -44,-0.2 -0.750 116.6 -87.4 -98.2 149.4 -15.0 31.9 0.7 48 48 A P + 0 0 72 0, 0.0 2,-0.3 0, 0.0 -44,-0.2 -0.393 67.9 158.8 -60.2 118.7 -18.2 30.1 -0.0 49 49 A S B -A 3 0A 17 -46,-2.8 -46,-2.6 -2,-0.2 32,-0.1 -1.000 41.2-117.8-149.0 138.5 -19.8 32.0 -2.9 50 50 A S > - 0 0 25 -2,-0.3 4,-2.4 -48,-0.3 5,-0.3 -0.253 42.0-103.0 -65.0 164.3 -22.3 31.6 -5.7 51 51 A Y H > S+ 0 0 50 -50,-0.5 4,-2.8 1,-0.2 5,-0.1 0.939 123.0 44.4 -53.0 -49.4 -21.1 31.8 -9.3 52 52 A T H > S+ 0 0 84 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.905 112.4 49.5 -70.8 -41.8 -22.6 35.4 -9.6 53 53 A A H > S+ 0 0 39 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.879 115.1 45.2 -58.8 -42.5 -21.3 36.6 -6.2 54 54 A A H >X S+ 0 0 0 -4,-2.4 3,-1.8 1,-0.2 4,-0.6 0.943 110.2 54.1 -65.6 -46.6 -17.8 35.4 -7.0 55 55 A L H >< S+ 0 0 30 -4,-2.8 3,-1.4 -5,-0.3 -2,-0.2 0.862 100.2 63.2 -54.4 -35.8 -18.1 36.8 -10.5 56 56 A E H 3< S+ 0 0 157 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.704 106.3 43.3 -65.5 -22.0 -18.9 40.2 -8.9 57 57 A T H << S+ 0 0 103 -3,-1.8 -1,-0.3 -4,-0.5 -2,-0.2 0.436 93.7 102.8-100.7 -3.4 -15.5 40.2 -7.2 58 58 A A << - 0 0 21 -3,-1.4 -17,-0.1 -4,-0.6 4,-0.1 -0.532 57.0-157.5 -81.2 145.4 -13.6 39.1 -10.3 59 59 A N + 0 0 162 -2,-0.2 -1,-0.1 2,-0.1 -3,-0.1 0.002 66.6 89.8-108.9 28.5 -11.7 41.7 -12.4 60 60 A I S S- 0 0 14 -5,-0.2 -2,-0.1 1,-0.1 5,-0.1 -0.871 89.1 -87.2-122.8 156.0 -11.7 39.6 -15.6 61 61 A P > - 0 0 86 0, 0.0 4,-2.1 0, 0.0 3,-0.3 -0.223 41.1-114.7 -62.8 157.3 -14.3 39.5 -18.4 62 62 A E H > S+ 0 0 114 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.814 111.0 59.1 -65.8 -35.3 -17.2 37.0 -17.9 63 63 A K H > S+ 0 0 66 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.919 111.4 42.1 -59.4 -43.3 -16.4 34.6 -20.7 64 64 A D H > S+ 0 0 61 -3,-0.3 4,-2.5 2,-0.2 5,-0.2 0.928 114.3 50.5 -70.1 -44.7 -12.9 34.0 -19.1 65 65 A F H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.922 111.2 50.7 -52.4 -51.7 -14.3 33.7 -15.6 66 66 A S H X S+ 0 0 20 -4,-2.9 4,-1.9 2,-0.2 -1,-0.2 0.827 110.5 47.2 -56.9 -43.8 -16.9 31.3 -16.9 67 67 A N H X S+ 0 0 98 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.891 114.4 47.4 -68.3 -37.8 -14.4 29.0 -18.6 68 68 A C H X S+ 0 0 2 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.878 110.7 52.4 -71.6 -35.0 -12.1 29.1 -15.5 69 69 A F H X S+ 0 0 18 -4,-2.8 4,-2.5 2,-0.2 5,-0.2 0.929 109.2 48.6 -63.1 -46.9 -15.1 28.3 -13.3 70 70 A R H X S+ 0 0 161 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.912 110.4 52.3 -62.8 -40.9 -16.1 25.3 -15.4 71 71 A F H X S+ 0 0 34 -4,-2.1 4,-1.4 2,-0.2 -1,-0.2 0.888 112.1 45.1 -54.6 -48.3 -12.5 24.1 -15.3 72 72 A L H <>S+ 0 0 0 -4,-2.1 5,-2.6 1,-0.2 6,-1.6 0.866 114.6 49.3 -65.6 -39.1 -12.4 24.3 -11.5 73 73 A K H ><5S+ 0 0 89 -4,-2.5 3,-1.7 3,-0.2 -2,-0.2 0.923 108.0 50.7 -69.5 -43.6 -15.8 22.6 -11.1 74 74 A E H 3<5S+ 0 0 138 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.885 113.5 45.6 -71.1 -31.2 -15.1 19.7 -13.4 75 75 A N T 3<5S- 0 0 18 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.331 112.2-119.2 -85.2 4.9 -11.9 18.8 -11.6 76 76 A F T < 5S+ 0 0 72 -3,-1.7 27,-0.2 2,-0.2 -3,-0.2 0.762 76.8 130.0 55.2 33.3 -13.5 19.2 -8.2 77 77 A F S -B 3 0A 45 0, 0.0 3,-1.3 0, 0.0 -77,-0.3 -0.277 44.2-127.0 -51.8 134.7 -20.5 22.7 -3.3 81 81 A G G > S+ 0 0 13 -79,-2.9 3,-1.5 1,-0.3 -78,-0.1 0.840 108.1 60.2 -58.1 -35.6 -20.2 24.7 -0.2 82 82 A E G > S+ 0 0 59 -80,-0.3 3,-2.0 1,-0.3 -1,-0.3 0.754 89.0 71.5 -65.8 -21.7 -22.3 22.2 1.8 83 83 A Y G < S+ 0 0 68 -3,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.542 95.3 56.2 -69.8 -5.3 -19.7 19.5 1.1 84 84 A N G < S+ 0 0 70 -3,-1.5 2,-1.3 -4,-0.2 -1,-0.3 0.256 73.5 112.2-108.8 10.3 -17.6 21.4 3.5 85 85 A N < + 0 0 124 -3,-2.0 2,-0.1 2,-0.0 -1,-0.1 -0.339 49.2 108.1 -82.0 49.5 -20.1 21.2 6.4 86 86 A S S S- 0 0 53 -2,-1.3 2,-0.4 7,-0.0 -2,-0.1 -0.280 75.6-103.6 -96.2-168.9 -18.1 18.9 8.6 87 87 A T > - 0 0 54 -2,-0.1 3,-2.2 1,-0.0 6,-0.2 -0.988 17.1-135.4-110.1 137.2 -16.3 19.8 11.9 88 88 A E T 3 S+ 0 0 102 -2,-0.4 6,-0.1 1,-0.3 404,-0.1 0.674 110.4 57.5 -56.6 -16.4 -12.6 20.1 11.6 89 89 A N T 3 S+ 0 0 73 4,-0.1 -1,-0.3 3,-0.0 2,-0.1 0.360 74.4 120.8-100.1 2.0 -12.8 18.0 14.8 90 90 A N S X S- 0 0 63 -3,-2.2 3,-1.8 1,-0.1 4,-0.3 -0.481 70.9-126.8 -64.4 137.1 -14.7 15.1 13.3 91 91 A R T 3 S+ 0 0 17 1,-0.3 404,-0.3 -2,-0.1 3,-0.3 0.763 109.0 43.3 -58.1 -25.2 -12.5 12.0 13.8 92 92 A Y T 3 S+ 0 0 21 1,-0.2 4,-0.5 2,-0.1 3,-0.4 0.349 81.2 108.4-102.1 4.0 -12.8 11.2 10.1 93 93 A S X> + 0 0 19 -3,-1.8 3,-1.0 1,-0.2 4,-0.8 0.752 66.9 65.4 -59.5 -30.5 -12.2 14.7 8.8 94 94 A R H >> S+ 0 0 77 -4,-0.3 3,-1.5 -3,-0.3 4,-0.7 0.983 103.8 48.4 -54.8 -55.4 -8.7 14.1 7.4 95 95 A N H 3> S+ 0 0 0 -3,-0.4 4,-2.2 1,-0.3 -1,-0.3 0.575 94.3 79.1 -53.5 -19.8 -10.3 11.7 4.8 96 96 A F H <> S+ 0 0 13 -3,-1.0 4,-3.1 -4,-0.5 -1,-0.3 0.857 88.5 51.1 -68.6 -39.3 -12.9 14.2 3.9 97 97 A L H <>S+ 0 0 0 -4,-2.2 5,-1.8 1,-0.2 3,-1.6 0.927 112.5 54.6 -55.1 -46.6 -13.6 12.4 -0.7 100 100 A Q H ><5S+ 0 0 4 -4,-3.1 3,-2.6 1,-0.3 -1,-0.2 0.905 101.0 58.9 -56.1 -39.1 -14.1 16.1 -1.7 101 101 A S H 3<5S+ 0 0 7 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.646 103.8 52.7 -69.4 -15.3 -11.3 15.8 -4.3 102 102 A Y T <<5S- 0 0 20 -3,-1.6 -1,-0.3 -4,-0.6 -2,-0.2 0.269 123.1-105.5 -97.2 6.9 -13.2 13.0 -6.0 103 103 A G T < 5S+ 0 0 26 -3,-2.6 2,-0.3 1,-0.3 -3,-0.2 0.692 78.4 131.4 79.7 19.4 -16.4 15.2 -6.2 104 104 A A < - 0 0 14 -5,-1.8 -1,-0.3 -28,-0.1 -2,-0.1 -0.761 65.1-114.5-104.9 154.3 -18.2 13.3 -3.4 105 105 A N >> - 0 0 34 -2,-0.3 4,-2.0 1,-0.2 3,-0.6 -0.767 24.2-148.2 -82.3 115.2 -20.0 14.6 -0.4 106 106 A P H 3> S+ 0 0 2 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.885 95.1 58.0 -57.2 -42.9 -17.8 13.4 2.6 107 107 A V H 3> S+ 0 0 76 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.881 109.5 45.6 -50.6 -43.0 -20.9 13.1 4.9 108 108 A L H <> S+ 0 0 93 -3,-0.6 4,-2.0 2,-0.2 -1,-0.2 0.875 111.8 49.0 -73.2 -38.7 -22.5 10.6 2.4 109 109 A V H X S+ 0 0 4 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.959 112.0 51.1 -61.4 -45.5 -19.3 8.6 1.8 110 110 A Q H X S+ 0 0 18 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.847 106.5 53.5 -64.1 -35.4 -18.9 8.4 5.6 111 111 A D H X S+ 0 0 43 -4,-1.7 4,-1.3 -5,-0.2 -1,-0.2 0.912 106.8 52.1 -66.0 -44.2 -22.5 7.2 6.0 112 112 A K H < S+ 0 0 90 -4,-2.0 4,-0.2 2,-0.2 -2,-0.2 0.898 111.5 47.6 -52.1 -47.9 -22.0 4.3 3.5 113 113 A L H >< S+ 0 0 0 -4,-2.0 27,-2.2 1,-0.2 3,-1.9 0.936 108.5 53.5 -58.8 -47.5 -18.9 3.2 5.5 114 114 A K H 3< S+ 0 0 162 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.775 112.0 46.2 -64.1 -25.4 -20.7 3.4 8.8 115 115 A N T 3< S+ 0 0 133 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.388 96.0 102.4 -96.6 2.5 -23.4 1.1 7.4 116 116 A A < - 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0 0 16 -5,-2.3 -1,-0.3 -6,-0.1 -2,-0.1 -0.558 65.1-113.5 -90.5 160.7 5.3 20.0 49.7 1126 105 D N >> - 0 0 29 -2,-0.2 4,-1.7 1,-0.1 3,-0.7 -0.899 28.6-150.1 -87.6 117.1 5.8 21.8 53.0 1127 106 D P H 3> S+ 0 0 0 0, 0.0 4,-3.2 0, 0.0 5,-0.2 0.828 90.6 58.1 -68.5 -31.4 9.4 21.0 53.6 1128 107 D V H 3> S+ 0 0 66 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.855 108.5 47.4 -57.7 -39.4 9.1 21.1 57.5 1129 108 D L H <> S+ 0 0 94 -3,-0.7 4,-1.5 2,-0.2 -1,-0.2 0.840 112.7 48.6 -75.8 -34.1 6.4 18.4 57.3 1130 109 D V H X S+ 0 0 4 -4,-1.7 4,-1.9 2,-0.2 3,-0.4 0.974 112.3 48.2 -64.0 -56.1 8.5 16.3 54.9 1131 110 D Q H X S+ 0 0 11 -4,-3.2 4,-2.8 1,-0.3 -2,-0.2 0.812 108.5 54.9 -53.9 -38.0 11.6 16.7 57.2 1132 111 D D H X S+ 0 0 73 -4,-1.9 4,-1.4 2,-0.2 -1,-0.3 0.891 106.3 51.7 -63.2 -40.6 9.4 15.7 60.2 1133 112 D K H < S+ 0 0 83 -4,-1.5 4,-0.3 -3,-0.4 -2,-0.2 0.887 112.7 45.2 -63.3 -38.2 8.4 12.5 58.4 1134 113 D L H >< S+ 0 0 0 -4,-1.9 27,-2.1 1,-0.2 3,-1.6 0.947 109.4 54.4 -71.5 -44.4 12.1 11.7 57.7 1135 114 D K H 3< S+ 0 0 120 -4,-2.8 -1,-0.2 25,-0.3 -2,-0.2 0.803 112.8 45.0 -57.0 -30.3 13.2 12.5 61.2 1136 115 D N T 3< S+ 0 0 110 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.381 96.0 98.4-100.5 3.7 10.5 10.1 62.6 1137 116 D A < - 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