==== 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 ISOMERASE 26-JUL-05 2AFR . COMPND 2 MOLECULE: COBALAMIN BIOSYNTHESIS PRECORRIN ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEPTOSPIRA INTERROGANS; . AUTHOR Y.XUE,Z.WEI,X.LI . 216 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10731.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 165 76.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.9 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 . 0 0.0 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 . 13 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 100 46.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.3 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 1 0 0 0 1 1 1 0 1 2 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 3 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 0 0 PARALLEL BRIDGES PER LADDER . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 6 A Q 0 0 256 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -49.9 2.9 39.1 62.9 2 7 A I - 0 0 92 4,-0.0 2,-0.0 0, 0.0 3,-0.0 -0.946 360.0-107.1-171.7 153.4 0.2 40.9 65.0 3 8 A T > - 0 0 96 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.240 34.0-107.5 -82.1 173.0 -0.6 41.9 68.6 4 9 A N H > S+ 0 0 112 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.940 124.4 48.7 -65.1 -47.8 -3.3 40.4 70.9 5 10 A L H > S+ 0 0 118 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.869 109.7 55.9 -59.2 -35.7 -5.4 43.5 70.5 6 11 A G H > S+ 0 0 17 2,-0.2 4,-2.4 1,-0.2 3,-0.3 0.974 109.2 42.9 -59.9 -57.4 -4.8 43.1 66.8 7 12 A R H X S+ 0 0 130 -4,-2.5 4,-3.6 1,-0.2 5,-0.3 0.881 110.7 57.3 -56.4 -41.9 -6.2 39.6 66.7 8 13 A N H X S+ 0 0 95 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.901 108.0 47.2 -57.4 -41.5 -9.1 40.6 68.9 9 14 A I H X S+ 0 0 100 -4,-2.0 4,-2.3 -3,-0.3 -2,-0.2 0.950 115.4 45.0 -65.1 -49.1 -10.1 43.2 66.4 10 15 A E H X S+ 0 0 62 -4,-2.4 4,-3.0 2,-0.2 5,-0.3 0.955 113.7 49.0 -60.3 -50.8 -9.8 40.8 63.5 11 16 A N H X S+ 0 0 78 -4,-3.6 4,-1.7 1,-0.2 -1,-0.2 0.896 112.1 49.4 -56.3 -41.7 -11.7 38.0 65.3 12 17 A K H X S+ 0 0 137 -4,-2.3 4,-1.6 -5,-0.3 -1,-0.2 0.884 112.5 48.8 -65.1 -37.8 -14.4 40.5 66.3 13 18 A S H X S+ 0 0 33 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.932 108.9 49.8 -67.9 -49.0 -14.6 41.6 62.7 14 19 A F H X S+ 0 0 16 -4,-3.0 4,-2.7 1,-0.2 -1,-0.2 0.857 111.0 52.3 -58.8 -34.0 -14.8 38.1 61.1 15 20 A S H X S+ 0 0 68 -4,-1.7 4,-2.0 -5,-0.3 -1,-0.2 0.869 110.0 47.9 -69.5 -37.4 -17.6 37.4 63.7 16 21 A I H X S+ 0 0 75 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.890 112.3 49.7 -69.4 -39.5 -19.5 40.5 62.6 17 22 A I H X S+ 0 0 11 -4,-2.7 4,-3.5 2,-0.2 5,-0.3 0.952 110.5 49.2 -64.7 -49.8 -19.0 39.5 59.0 18 23 A D H X S+ 0 0 60 -4,-2.7 4,-1.2 1,-0.2 -2,-0.2 0.930 114.4 44.8 -55.8 -47.8 -20.3 36.0 59.5 19 24 A E H < S+ 0 0 157 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.848 120.8 39.9 -67.0 -33.0 -23.4 37.1 61.4 20 25 A E H < S+ 0 0 119 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.813 104.9 62.8 -87.3 -32.6 -24.1 39.9 58.9 21 26 A A H < S- 0 0 3 -4,-3.5 -2,-0.2 -5,-0.2 -1,-0.2 0.884 87.4-175.1 -59.8 -36.6 -23.3 38.1 55.6 22 27 A G < + 0 0 31 -4,-1.2 2,-0.2 -5,-0.3 -1,-0.2 -0.434 43.0 7.6 77.3-149.9 -26.1 35.7 56.5 23 28 A P S S+ 0 0 126 0, 0.0 2,-0.3 0, 0.0 -5,-0.0 -0.459 71.6 160.0 -71.1 135.2 -26.9 32.6 54.4 24 29 A H - 0 0 73 -2,-0.2 24,-0.1 2,-0.1 7,-0.0 -0.962 44.0-125.2-149.5 161.7 -24.4 31.8 51.6 25 30 A S + 0 0 120 -2,-0.3 2,-0.4 2,-0.0 6,-0.0 -0.085 65.2 120.9-104.7 36.0 -23.4 28.8 49.5 26 31 A F - 0 0 41 2,-0.0 -2,-0.1 4,-0.0 2,-0.0 -0.797 59.9-126.6-101.2 141.1 -19.7 28.7 50.2 27 32 A A > - 0 0 62 -2,-0.4 4,-3.1 1,-0.1 5,-0.2 -0.334 41.6 -92.8 -73.0 166.0 -17.9 25.7 51.7 28 33 A Q H > S+ 0 0 160 1,-0.2 4,-1.5 2,-0.2 -1,-0.1 0.911 125.0 41.7 -46.6 -59.3 -15.8 26.4 54.8 29 34 A E H > S+ 0 0 55 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.898 115.2 50.9 -59.3 -42.3 -12.5 27.0 53.0 30 35 A E H >> S+ 0 0 34 1,-0.2 4,-2.3 2,-0.2 3,-0.9 0.926 107.7 55.0 -60.6 -43.9 -14.1 29.0 50.2 31 36 A W H 3X S+ 0 0 20 -4,-3.1 4,-3.1 1,-0.3 5,-0.3 0.812 98.6 61.0 -60.9 -31.9 -15.8 31.1 52.9 32 37 A E H 3X S+ 0 0 38 -4,-1.5 4,-1.0 -3,-0.2 -1,-0.3 0.847 108.9 44.3 -65.0 -30.9 -12.4 31.9 54.5 33 38 A V H - 0 0 43 -5,-0.4 3,-1.8 -6,-0.3 -1,-0.2 -0.864 41.7-173.7-118.8 97.7 -18.4 45.4 51.0 44 49 A F T > S+ 0 0 57 -2,-0.6 3,-2.6 1,-0.3 4,-0.5 0.665 74.4 86.1 -62.4 -15.4 -20.8 42.4 51.5 45 50 A D T >> S+ 0 0 58 1,-0.3 3,-1.7 2,-0.2 4,-1.2 0.817 76.3 69.3 -56.1 -28.3 -21.5 42.6 47.8 46 51 A Y H <> S+ 0 0 10 -3,-1.8 4,-1.7 1,-0.3 -1,-0.3 0.712 84.4 69.0 -64.3 -18.4 -18.5 40.3 47.4 47 52 A K H <4 S+ 0 0 41 -3,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.829 108.6 37.3 -67.1 -28.6 -20.5 37.6 49.0 48 53 A N H <4 S+ 0 0 109 -3,-1.7 -2,-0.2 -4,-0.5 -1,-0.2 0.665 122.2 38.8 -97.2 -20.2 -22.6 37.6 45.8 49 54 A I H < S+ 0 0 25 -4,-1.2 143,-2.8 142,-0.1 2,-0.5 0.583 85.3 100.3-109.3 -10.8 -20.0 38.2 43.1 50 55 A T E < -A 191 0A 4 -4,-1.7 2,-0.5 141,-0.3 141,-0.3 -0.654 52.5-170.6 -78.2 120.7 -17.0 36.2 44.2 51 56 A K E -A 190 0A 89 139,-3.5 139,-2.6 -2,-0.5 2,-0.5 -0.968 2.2-166.3-116.5 124.3 -16.9 32.9 42.3 52 57 A I E -A 189 0A 24 -2,-0.5 137,-0.2 137,-0.2 -22,-0.1 -0.951 17.8-131.3-116.7 123.9 -14.5 30.2 43.3 53 58 A H >> - 0 0 10 135,-2.7 3,-2.1 -2,-0.5 4,-0.6 -0.459 25.5-118.2 -69.7 136.3 -13.6 27.2 41.1 54 59 A P T 34 S+ 0 0 83 0, 0.0 4,-0.4 0, 0.0 3,-0.2 0.827 115.4 38.2 -43.1 -43.6 -13.8 23.9 43.0 55 60 A Q T 3> S+ 0 0 97 1,-0.2 4,-3.2 2,-0.1 5,-0.4 0.479 92.3 97.1 -90.2 -3.1 -10.1 23.1 42.4 56 61 A A H <> S+ 0 0 0 -3,-2.1 4,-2.6 1,-0.2 5,-0.2 0.949 86.4 39.9 -49.9 -62.9 -9.0 26.8 42.9 57 62 A I H X S+ 0 0 1 -4,-0.6 4,-2.6 1,-0.2 -1,-0.2 0.900 117.7 50.6 -58.0 -40.8 -8.0 26.6 46.5 58 63 A D H > S+ 0 0 76 -4,-0.4 4,-2.5 2,-0.2 -2,-0.2 0.945 113.5 42.5 -62.4 -51.2 -6.3 23.1 45.9 59 64 A S H X S+ 0 0 34 -4,-3.2 4,-2.7 1,-0.2 -1,-0.2 0.867 113.3 55.9 -64.2 -35.5 -4.3 24.2 42.9 60 65 A G H X S+ 0 0 0 -4,-2.6 4,-2.4 -5,-0.4 -2,-0.2 0.972 109.8 43.0 -59.9 -54.5 -3.4 27.4 44.7 61 66 A I H X S+ 0 0 5 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.950 115.1 49.7 -55.3 -54.3 -2.0 25.6 47.7 62 67 A Q H X S+ 0 0 52 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.902 110.7 50.3 -52.8 -46.9 -0.1 23.1 45.6 63 68 A A H <>S+ 0 0 5 -4,-2.7 5,-2.1 1,-0.2 3,-0.3 0.920 111.6 47.1 -60.0 -47.1 1.4 25.8 43.4 64 69 A L H ><5S+ 0 0 2 -4,-2.4 3,-2.8 1,-0.2 -2,-0.2 0.943 107.2 57.1 -60.2 -47.9 2.6 27.9 46.4 65 70 A K H 3<5S+ 0 0 103 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.841 104.9 53.7 -51.0 -35.7 4.1 24.8 48.0 66 71 A K T 3<5S- 0 0 166 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.394 117.0-113.6 -82.5 3.4 6.1 24.3 44.9 67 72 A G T < 5 - 0 0 20 -3,-2.8 25,-0.3 -4,-0.1 -3,-0.2 0.868 52.9-178.2 66.1 34.3 7.5 27.8 45.0 68 73 A C < - 0 0 11 -5,-2.1 24,-0.8 23,-0.2 2,-0.2 -0.123 32.1 -93.6 -61.7 160.7 5.6 28.6 41.8 69 74 A P E -b 92 0A 26 0, 0.0 62,-1.9 0, 0.0 2,-0.6 -0.499 30.2-146.0 -78.1 148.6 6.0 32.1 40.3 70 75 A I E -bc 93 131A 2 22,-3.4 24,-2.5 60,-0.2 2,-0.6 -0.942 13.2-162.0-118.9 108.2 3.4 34.7 41.3 71 76 A V E -bc 94 132A 4 60,-1.8 62,-3.2 -2,-0.6 2,-0.4 -0.826 8.7-172.3 -95.7 117.0 2.6 37.0 38.4 72 77 A C E - c 0 133A 2 22,-3.2 24,-0.3 -2,-0.6 25,-0.3 -0.886 23.6-152.2-113.3 140.3 1.0 40.3 39.3 73 78 A D S S+ 0 0 1 60,-1.8 2,-0.4 -2,-0.4 24,-0.2 0.837 84.1 38.2 -76.3 -32.9 -0.4 42.9 36.9 74 79 A V S >> S- 0 0 32 59,-0.3 3,-0.9 1,-0.1 4,-0.8 -0.927 74.1-131.4-125.6 145.6 0.1 45.8 39.4 75 80 A Q H 3> S+ 0 0 93 -2,-0.4 4,-2.3 1,-0.2 3,-0.2 0.825 101.3 68.1 -60.7 -35.9 2.9 46.6 41.8 76 81 A M H 34 S+ 0 0 123 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.842 93.6 59.6 -55.7 -35.0 0.5 47.4 44.7 77 82 A I H X> S+ 0 0 0 -3,-0.9 3,-1.8 1,-0.2 4,-0.6 0.957 107.3 44.7 -59.6 -50.4 -0.4 43.7 44.8 78 83 A L H >< S+ 0 0 22 -4,-0.8 3,-2.6 1,-0.3 -2,-0.2 0.950 104.8 62.9 -57.3 -48.6 3.2 42.7 45.5 79 84 A S T 3< S+ 0 0 92 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.507 103.1 52.5 -56.3 -3.0 3.5 45.5 48.0 80 85 A G T <4 S+ 0 0 28 -3,-1.8 2,-0.6 -5,-0.2 -1,-0.3 0.563 91.3 84.5-108.1 -14.7 0.8 43.6 50.0 81 86 A L S << S- 0 0 10 -3,-2.6 -1,-0.0 -4,-0.6 121,-0.0 -0.813 77.2-134.2 -94.0 119.9 2.5 40.2 50.1 82 87 A N >> - 0 0 76 -2,-0.6 4,-1.2 1,-0.2 3,-1.0 -0.619 5.8-147.9 -77.6 112.7 5.0 39.8 52.9 83 88 A P H 3> S+ 0 0 102 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.683 92.5 72.3 -50.5 -21.7 8.2 38.1 51.4 84 89 A E H 3> S+ 0 0 78 1,-0.2 4,-0.7 2,-0.2 3,-0.3 0.963 100.8 39.9 -60.7 -54.3 8.6 36.4 54.8 85 90 A R H <4 S+ 0 0 41 -3,-1.0 4,-0.4 1,-0.2 -1,-0.2 0.776 115.0 54.8 -67.1 -28.2 5.7 34.0 54.2 86 91 A L H >X>S+ 0 0 10 -4,-1.2 4,-2.4 1,-0.2 5,-1.3 0.798 97.3 60.6 -77.9 -29.6 6.7 33.5 50.6 87 92 A K H 3<5S+ 0 0 178 -4,-1.9 -1,-0.2 -3,-0.3 -2,-0.2 0.762 89.6 73.6 -68.9 -21.7 10.3 32.5 51.2 88 93 A V T 3<5S+ 0 0 98 -4,-0.7 -1,-0.3 1,-0.2 -2,-0.2 0.885 115.4 21.8 -56.1 -37.3 8.8 29.6 53.2 89 94 A Y T <45S- 0 0 42 -3,-1.0 -2,-0.2 -4,-0.4 -1,-0.2 0.673 106.7-122.4-102.5 -24.1 7.9 28.1 49.8 90 95 A G T <5 + 0 0 35 -4,-2.4 -3,-0.2 1,-0.2 -4,-0.1 0.577 48.3 167.8 91.0 10.7 10.4 30.0 47.6 91 96 A C < - 0 0 13 -5,-1.3 2,-0.5 -27,-0.2 -1,-0.2 -0.249 25.1-144.0 -57.0 144.7 7.7 31.6 45.4 92 97 A K E -b 69 0A 135 -24,-0.8 -22,-3.4 -25,-0.3 2,-0.3 -0.963 8.2-147.8-118.0 129.6 8.9 34.4 43.2 93 98 A T E -b 70 0A 53 -2,-0.5 2,-0.3 -24,-0.2 -22,-0.2 -0.689 15.1-174.5 -96.0 148.3 6.8 37.4 42.4 94 99 A Y E +b 71 0A 65 -24,-2.5 -22,-3.2 -2,-0.3 2,-0.3 -0.997 16.0 168.2-143.2 146.3 6.9 39.4 39.2 95 100 A C + 0 0 20 -2,-0.3 3,-0.3 -24,-0.2 -22,-0.1 -0.820 2.2 174.3-156.8 111.3 5.3 42.6 37.9 96 101 A F > + 0 0 22 -24,-0.3 3,-2.3 -2,-0.3 6,-0.2 0.304 47.2 113.5-103.8 8.2 6.6 44.1 34.6 97 102 A I T 3 S+ 0 0 31 -25,-0.3 -1,-0.2 1,-0.3 20,-0.1 0.790 85.4 40.1 -49.2 -32.1 3.9 46.8 34.4 98 103 A S T 3 S+ 0 0 82 -3,-0.3 -1,-0.3 4,-0.1 2,-0.2 0.240 84.8 121.6-105.4 12.1 6.7 49.4 34.9 99 104 A D <> - 0 0 51 -3,-2.3 4,-2.5 1,-0.1 5,-0.1 -0.494 65.5-127.0 -76.7 148.0 9.6 48.0 32.8 100 105 A E H > S+ 0 0 131 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.962 109.0 49.6 -55.1 -58.9 11.0 50.2 30.0 101 106 A D H > S+ 0 0 72 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.854 112.2 49.4 -50.3 -40.4 10.7 47.5 27.3 102 107 A V H > S+ 0 0 1 -6,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.924 111.5 49.1 -66.2 -44.5 7.0 46.9 28.4 103 108 A I H X S+ 0 0 29 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.938 114.7 43.4 -60.2 -49.9 6.3 50.7 28.3 104 109 A E H X S+ 0 0 114 -4,-2.9 4,-3.3 1,-0.2 5,-0.2 0.888 113.2 52.4 -64.7 -40.9 7.8 51.2 24.9 105 110 A N H X S+ 0 0 73 -4,-2.3 4,-2.3 -5,-0.3 -1,-0.2 0.879 109.4 49.4 -63.5 -38.3 6.2 48.1 23.5 106 111 A A H <>S+ 0 0 4 -4,-2.3 5,-2.4 2,-0.2 4,-0.4 0.946 115.4 43.2 -65.7 -47.1 2.8 49.2 24.7 107 112 A K H ><5S+ 0 0 68 -4,-2.3 3,-1.2 1,-0.2 -2,-0.2 0.957 117.2 46.0 -62.0 -51.5 3.2 52.6 23.2 108 113 A R H 3<5S+ 0 0 80 -4,-3.3 -1,-0.2 1,-0.2 -2,-0.2 0.833 117.5 43.2 -62.2 -35.1 4.7 51.2 19.9 109 114 A K T 3<5S- 0 0 98 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.344 107.5-120.6 -95.5 7.8 2.0 48.5 19.6 110 115 A N T < 5S+ 0 0 156 -3,-1.2 -3,-0.2 -4,-0.4 2,-0.2 0.963 78.0 105.6 51.4 56.8 -1.0 50.8 20.5 111 116 A S S - 0 0 52 -2,-0.2 4,-2.0 -3,-0.1 5,-0.2 -0.817 25.9-121.9-119.5 161.1 -1.5 48.8 27.3 113 118 A R H > S+ 0 0 128 -2,-0.3 4,-2.0 1,-0.2 -14,-0.1 0.800 114.9 58.7 -68.8 -28.5 1.4 48.2 29.6 114 119 A A H > S+ 0 0 7 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.909 106.9 46.3 -66.3 -42.8 -0.8 45.5 31.3 115 120 A I H > S+ 0 0 31 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.917 116.8 42.3 -66.4 -44.9 -1.1 43.6 28.0 116 121 A E H X S+ 0 0 11 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.817 110.1 60.2 -71.0 -29.6 2.6 43.8 27.2 117 122 A S H X S+ 0 0 4 -4,-2.0 4,-1.7 -5,-0.2 -2,-0.2 0.926 107.4 44.3 -61.7 -46.3 3.3 43.1 30.8 118 123 A I H X S+ 0 0 2 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.904 111.9 52.4 -66.0 -42.8 1.5 39.8 30.5 119 124 A Q H X S+ 0 0 66 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.880 107.0 53.9 -61.1 -36.9 3.2 39.0 27.2 120 125 A K H X S+ 0 0 32 -4,-2.3 4,-0.8 2,-0.2 -1,-0.2 0.911 106.0 51.2 -64.4 -41.9 6.5 39.6 28.8 121 126 A A H ><>S+ 0 0 0 -4,-1.7 5,-2.8 1,-0.2 3,-0.6 0.893 111.8 49.1 -61.4 -37.9 5.8 37.1 31.6 122 127 A N H ><5S+ 0 0 41 -4,-1.9 3,-2.5 1,-0.2 -2,-0.2 0.885 101.3 60.7 -68.6 -39.8 4.9 34.6 28.8 123 128 A S H 3<5S+ 0 0 75 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.725 109.7 46.2 -60.9 -18.2 8.1 35.3 26.9 124 129 A F T <<5S- 0 0 113 -4,-0.8 -1,-0.3 -3,-0.6 -2,-0.2 0.304 114.7-117.8-105.8 7.4 9.7 34.1 30.1 125 130 A N T < 5S+ 0 0 132 -3,-2.5 3,-0.4 1,-0.1 -3,-0.2 0.722 72.2 136.1 63.7 22.5 7.5 31.0 30.5 126 131 A L < + 0 0 22 -5,-2.8 -4,-0.2 1,-0.2 -55,-0.1 0.452 57.9 64.5 -81.2 -0.1 6.3 32.5 33.8 127 132 A L S > S+ 0 0 0 -6,-0.3 3,-1.9 -5,-0.1 29,-0.2 0.774 73.8 103.9 -91.9 -28.3 2.6 31.6 33.1 128 133 A N T 3 S- 0 0 101 -3,-0.4 3,-0.1 1,-0.3 25,-0.1 -0.358 106.3 -17.1 -59.0 120.1 3.0 27.9 33.1 129 134 A E T 3 S+ 0 0 78 25,-4.0 -1,-0.3 -2,-0.2 2,-0.1 0.724 109.9 129.2 54.5 26.7 1.7 26.4 36.4 130 135 A S < - 0 0 0 -3,-1.9 27,-2.1 -62,-0.1 26,-2.0 -0.385 66.9-108.1-100.9-179.0 1.9 29.8 38.0 131 136 A I E -cd 70 157A 0 -62,-1.9 -60,-1.8 25,-0.2 2,-0.7 -0.962 30.6-154.6-110.9 112.0 -0.6 31.9 40.0 132 137 A I E -cd 71 158A 0 25,-2.9 27,-3.7 -2,-0.6 2,-0.7 -0.821 9.5-169.3 -92.0 114.2 -1.8 34.8 37.8 133 138 A V E +cd 72 159A 0 -62,-3.2 -60,-1.8 -2,-0.7 2,-0.7 -0.887 10.5 173.7-109.6 104.3 -3.0 37.7 40.0 134 139 A I E + d 0 160A 0 25,-2.9 27,-2.3 -2,-0.7 63,-0.2 -0.878 10.1 158.7-111.5 96.6 -4.8 40.4 38.1 135 140 A G S S+ 0 0 0 -2,-0.7 62,-0.3 25,-0.2 65,-0.2 0.496 73.0 9.1 -98.7 -3.4 -6.2 42.8 40.6 136 141 A N S S+ 0 0 73 26,-0.2 27,-0.8 1,-0.2 -2,-0.1 0.613 100.8 72.9-137.6 -58.0 -6.6 45.8 38.4 137 142 A A >> - 0 0 12 25,-0.2 4,-1.1 1,-0.2 3,-1.0 -0.585 46.1-165.7 -79.5 111.6 -6.2 45.8 34.6 138 143 A P H 3> S+ 0 0 21 0, 0.0 4,-2.2 0, 0.0 3,-0.4 0.872 90.1 61.0 -60.6 -36.0 -9.0 44.1 32.6 139 144 A T H 3> S+ 0 0 38 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.807 99.0 57.1 -62.8 -27.5 -6.8 44.0 29.5 140 145 A A H <> S+ 0 0 0 -3,-1.0 4,-1.9 2,-0.2 -1,-0.2 0.882 108.2 46.7 -69.9 -36.6 -4.4 41.8 31.4 141 146 A L H X S+ 0 0 0 -4,-1.1 4,-2.0 -3,-0.4 -2,-0.2 0.880 110.4 51.7 -72.4 -36.6 -7.1 39.3 32.1 142 147 A L H X S+ 0 0 54 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.864 109.0 52.1 -66.6 -34.0 -8.3 39.3 28.5 143 148 A E H X S+ 0 0 16 -4,-1.7 4,-2.9 2,-0.2 5,-0.2 0.929 106.9 51.7 -67.3 -45.4 -4.8 38.6 27.3 144 149 A I H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.904 110.1 50.1 -57.3 -40.8 -4.5 35.7 29.7 145 150 A E H X S+ 0 0 29 -4,-2.0 4,-2.7 1,-0.2 -1,-0.2 0.942 110.4 50.5 -61.0 -47.0 -7.7 34.3 28.2 146 151 A K H X S+ 0 0 74 -4,-2.3 4,-2.9 1,-0.2 5,-0.5 0.893 110.7 48.2 -58.4 -42.9 -6.2 34.9 24.7 147 152 A L H X>S+ 0 0 2 -4,-2.9 4,-1.9 2,-0.2 6,-1.2 0.881 111.9 49.3 -68.6 -36.3 -3.1 33.0 25.7 148 153 A I H X5S+ 0 0 8 -4,-2.4 4,-0.6 4,-0.2 -2,-0.2 0.945 117.1 41.8 -65.1 -46.7 -5.0 30.1 27.2 149 154 A R H <5S+ 0 0 120 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.890 131.3 22.7 -67.4 -44.6 -7.2 29.9 24.1 150 155 A Q H <5S+ 0 0 112 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.820 134.1 31.4 -96.1 -37.1 -4.5 30.3 21.5 151 156 A E H <5S- 0 0 107 -4,-1.9 -3,-0.2 -5,-0.5 -2,-0.1 0.541 92.9-131.4 -98.5 -12.2 -1.2 29.3 23.2 152 157 A G << + 0 0 55 -5,-0.9 -4,-0.2 -4,-0.6 -3,-0.1 0.782 38.9 178.5 66.8 26.2 -2.6 26.7 25.5 153 158 A I - 0 0 19 -6,-1.2 -1,-0.2 -9,-0.1 -25,-0.1 -0.260 17.3-150.5 -60.9 149.3 -0.8 28.2 28.5 154 159 A K + 0 0 115 30,-0.0 -25,-4.0 32,-0.0 2,-0.1 -0.699 16.0 179.8-129.1 83.6 -1.5 26.4 31.7 155 160 A P - 0 0 2 0, 0.0 -24,-0.2 0, 0.0 3,-0.1 -0.438 32.7-129.6 -75.9 157.2 -1.4 28.5 34.9 156 161 A A S S- 0 0 7 -26,-2.0 2,-0.3 1,-0.3 -25,-0.2 0.892 87.2 -0.5 -73.2 -38.6 -2.1 26.7 38.2 157 162 A L E -d 131 0A 0 -27,-2.1 -25,-2.9 -98,-0.1 2,-0.6 -0.992 58.6-147.9-154.9 143.1 -4.6 29.4 39.2 158 163 A I E -de 132 188A 0 29,-2.0 31,-2.1 -2,-0.3 2,-0.9 -0.953 4.9-168.2-115.7 118.9 -6.1 32.6 37.9 159 164 A V E -de 133 189A 0 -27,-3.7 -25,-2.9 -2,-0.6 2,-1.0 -0.862 16.7-179.8-103.5 92.4 -7.1 35.3 40.4 160 165 A G E +de 134 190A 0 29,-1.6 31,-1.0 -2,-0.9 -25,-0.2 -0.749 25.3 135.9-100.9 89.9 -9.0 37.5 38.1 161 166 A V + 0 0 0 -27,-2.3 36,-2.2 -2,-1.0 40,-0.2 -0.241 21.0 157.5-127.7 46.9 -10.3 40.4 40.1 162 167 A P - 0 0 0 0, 0.0 2,-0.4 0, 0.0 -26,-0.2 -0.360 30.3-141.8 -70.6 151.3 -9.7 43.5 37.9 163 168 A V + 0 0 53 -27,-0.8 2,-0.3 -28,-0.2 32,-0.2 -0.939 40.7 107.7-117.0 140.4 -11.8 46.6 38.6 164 169 A G - 0 0 17 30,-1.8 5,-0.3 -2,-0.4 -27,-0.0 -0.950 60.2-119.2 170.5 170.6 -13.1 48.9 35.9 165 170 A F S S+ 0 0 161 -2,-0.3 -1,-0.1 3,-0.1 29,-0.0 0.484 100.3 50.1-108.6 -8.9 -16.0 50.3 33.8 166 171 A V S S- 0 0 124 28,-0.1 4,-0.2 3,-0.0 -2,-0.1 0.922 129.3 -10.9 -97.5 -61.5 -14.8 49.4 30.4 167 172 A S S > S+ 0 0 37 2,-0.1 4,-3.3 3,-0.1 5,-0.2 0.367 99.9 100.7-124.4 6.4 -13.8 45.7 30.1 168 173 A A H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.957 87.7 44.4 -54.3 -59.5 -13.7 44.4 33.6 169 174 A K H > S+ 0 0 89 -5,-0.3 4,-1.8 1,-0.2 24,-0.3 0.905 117.5 47.1 -52.9 -45.2 -17.0 42.6 33.5 170 175 A E H > S+ 0 0 84 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.906 106.1 56.2 -66.7 -44.9 -16.2 41.2 30.1 171 176 A S H X S+ 0 0 0 -4,-3.3 4,-0.7 1,-0.2 -1,-0.2 0.877 110.1 46.8 -57.0 -38.2 -12.7 40.0 31.0 172 177 A K H >X S+ 0 0 0 -4,-1.9 4,-1.4 -5,-0.2 3,-0.7 0.907 110.2 52.0 -71.7 -39.2 -14.2 37.9 33.8 173 178 A E H 3X S+ 0 0 65 -4,-1.8 4,-1.8 1,-0.2 -2,-0.2 0.838 101.7 61.2 -65.3 -32.0 -16.9 36.5 31.7 174 179 A S H 3X S+ 0 0 14 -4,-2.2 4,-1.2 1,-0.2 -1,-0.2 0.796 102.5 52.2 -65.6 -27.4 -14.4 35.4 29.1 175 180 A I H S+ 0 0 9 -4,-1.2 5,-2.8 1,-0.2 6,-0.8 0.895 113.8 38.8 -56.6 -41.4 -13.5 29.0 28.5 179 184 A E H ><5S+ 0 0 65 -4,-1.1 3,-1.3 3,-0.2 -2,-0.2 0.885 110.6 59.5 -75.0 -41.6 -14.9 26.6 31.2 180 185 A Y H 3<5S+ 0 0 175 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.878 114.0 37.6 -53.6 -41.3 -18.4 26.8 29.7 181 186 A Y T 3<5S- 0 0 162 -4,-2.6 -1,-0.3 -5,-0.1 -2,-0.2 0.398 109.6-125.5 -92.3 1.5 -17.1 25.4 26.5 182 187 A N T < 5 + 0 0 137 -3,-1.3 -3,-0.2 -5,-0.2 3,-0.1 0.899 63.7 141.1 54.6 45.6 -14.7 23.1 28.2 183 188 A V S - 0 0 11 -36,-2.2 4,-2.2 -2,-0.3 3,-0.4 -0.659 47.3 -93.6 149.7 153.9 -9.0 45.7 43.2 198 203 A S H > S+ 0 0 19 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.862 124.7 54.9 -60.7 -33.1 -5.4 45.1 44.2 199 204 A T H > S+ 0 0 73 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.824 105.7 50.7 -69.0 -33.3 -6.7 44.9 47.8 200 205 A I H > S+ 0 0 7 -3,-0.4 4,-1.9 2,-0.2 -2,-0.2 0.923 111.4 49.5 -68.4 -42.4 -9.2 42.2 46.9 201 206 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.898 111.0 48.2 -62.2 -43.8 -6.3 40.3 45.2 202 207 A V H X S+ 0 0 19 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.907 109.8 53.2 -65.4 -39.8 -4.0 40.6 48.2 203 208 A A H X S+ 0 0 7 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.857 109.4 49.0 -62.6 -36.9 -6.8 39.5 50.5 204 209 A I H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.923 110.9 49.6 -69.7 -42.3 -7.3 36.4 48.4 205 210 A L H X S+ 0 0 4 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.902 110.9 49.6 -62.3 -42.8 -3.6 35.6 48.4 206 211 A H H X S+ 0 0 61 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.860 108.4 53.1 -65.9 -34.2 -3.4 36.0 52.1 207 212 A A H X S+ 0 0 0 -4,-1.6 4,-3.0 -5,-0.2 -2,-0.2 0.925 111.4 47.4 -66.2 -41.6 -6.5 33.7 52.5 208 213 A L H X S+ 0 0 0 -4,-2.2 4,-3.0 2,-0.2 -2,-0.2 0.962 110.6 49.5 -62.7 -52.5 -4.7 31.1 50.4 209 214 A L H X S+ 0 0 11 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.859 114.6 47.2 -54.8 -37.3 -1.4 31.4 52.3 210 215 A L H X S+ 0 0 69 -4,-2.0 4,-3.4 2,-0.2 5,-0.3 0.957 111.2 48.8 -68.8 -52.3 -3.3 31.0 55.5 211 216 A L H X S+ 0 0 2 -4,-3.0 4,-1.8 1,-0.2 -2,-0.2 0.885 109.9 54.6 -54.1 -39.6 -5.4 28.0 54.3 212 217 A S H < S+ 0 0 0 -4,-3.0 3,-0.3 -5,-0.2 -1,-0.2 0.958 112.3 41.8 -58.5 -52.1 -2.1 26.5 53.2 213 218 A S H >< S+ 0 0 58 -4,-2.0 3,-1.8 1,-0.2 -2,-0.2 0.921 112.0 54.7 -61.7 -46.5 -0.6 26.8 56.6 214 219 A K H 3< S+ 0 0 65 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.785 91.4 72.7 -59.8 -29.2 -3.8 25.7 58.4 215 220 A R T 3< 0 0 108 -4,-1.8 -1,-0.3 -3,-0.3 -2,-0.2 0.471 360.0 360.0 -66.3 3.5 -3.8 22.5 56.3 216 221 A G < 0 0 105 -3,-1.8 -1,-0.3 -5,-0.1 -4,-0.0 -0.571 360.0 360.0-113.9 360.0 -0.9 21.6 58.6