==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 30-APR-08 2ZNM . COMPND 2 MOLECULE: THIOL:DISULFIDE INTERCHANGE PROTEIN DSBA; . SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA MENINGITIDIS SEROGROUP B; . AUTHOR J.P.VIVIAN,J.SCOULLAR,A.L.ROBERTSON,S.P.BOTTOMLEY,J.HORNE, . 740 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35034.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 518 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 6.5 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 . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 56 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 296 40.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.4 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 0 0 4 7 1 0 3 1 4 0 3 2 0 3 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 PARALLEL BRIDGES PER LADDER . 0 4 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 3 A L 0 0 71 0, 0.0 2,-0.4 0, 0.0 171,-0.0 0.000 360.0 360.0 360.0 135.0 14.7 25.0 40.8 2 4 A T >>> - 0 0 63 6,-0.0 4,-3.0 0, 0.0 3,-1.9 -0.980 360.0-117.6-138.9 126.4 18.0 24.4 42.5 3 5 A E B 345S+a 7 0A 137 -2,-0.4 5,-0.2 1,-0.3 0, 0.0 -0.351 104.2 16.9 -54.8 132.2 19.0 21.6 45.0 4 6 A G T 345S+ 0 0 57 3,-2.3 -1,-0.3 1,-0.1 4,-0.1 0.183 128.9 55.3 86.0 -16.8 19.9 23.1 48.3 5 7 A E T <45S+ 0 0 112 -3,-1.9 158,-0.2 2,-0.3 -2,-0.2 0.793 123.7 9.4-108.1 -53.5 18.2 26.4 47.4 6 8 A D T <5S+ 0 0 24 -4,-3.0 155,-2.7 1,-0.3 2,-0.3 0.695 128.8 7.5-103.0 -28.9 14.6 25.7 46.4 7 9 A Y E < -aB 3 160A 13 -5,-1.1 -3,-2.3 153,-0.3 2,-0.3 -0.978 56.5-140.1-155.2 161.0 14.2 22.0 47.4 8 10 A L E - B 0 159A 83 151,-2.4 151,-2.8 -2,-0.3 2,-0.6 -0.955 22.6-122.1-128.7 148.0 15.8 19.0 49.2 9 11 A V E - B 0 158A 76 -2,-0.3 149,-0.2 149,-0.2 2,-0.1 -0.798 28.2-128.9 -90.7 119.2 15.9 15.3 48.3 10 12 A L - 0 0 22 147,-3.3 134,-0.0 -2,-0.6 -1,-0.0 -0.437 8.3-141.3 -64.2 140.5 14.4 13.1 51.0 11 13 A D S S+ 0 0 170 1,-0.3 -1,-0.1 -2,-0.1 133,-0.0 0.885 93.6 26.8 -74.9 -40.1 16.8 10.3 51.9 12 14 A K S S- 0 0 137 131,-0.1 -1,-0.3 144,-0.0 2,-0.1 -0.995 94.6-122.5-118.8 131.0 13.9 7.8 52.3 13 15 A P - 0 0 76 0, 0.0 144,-0.2 0, 0.0 143,-0.1 -0.405 17.5-123.5 -72.6 144.9 10.7 8.5 50.3 14 16 A I - 0 0 4 142,-2.3 2,-0.1 -2,-0.1 -4,-0.0 -0.799 31.7-116.2 -87.7 121.9 7.3 8.9 52.0 15 17 A P - 0 0 93 0, 0.0 141,-0.1 0, 0.0 -1,-0.0 -0.391 33.9-120.8 -59.5 125.9 4.8 6.4 50.6 16 18 A Q - 0 0 39 -2,-0.1 3,-0.1 139,-0.1 6,-0.0 -0.284 4.7-130.5 -66.8 151.3 1.9 8.3 48.8 17 19 A E S S+ 0 0 104 1,-0.2 2,-0.4 2,-0.0 -1,-0.1 0.895 98.5 23.8 -61.6 -44.8 -1.7 8.0 49.9 18 20 A Q S S- 0 0 79 3,-0.1 -1,-0.2 36,-0.0 5,-0.1 -0.990 78.2-139.8-128.2 132.8 -2.6 7.3 46.2 19 21 A S S S+ 0 0 115 -2,-0.4 2,-0.8 1,-0.2 3,-0.1 -0.464 83.6 34.1 -83.2 161.9 -0.4 6.0 43.4 20 22 A G S S+ 0 0 78 1,-0.2 -1,-0.2 -2,-0.1 2,-0.2 -0.199 106.1 78.6 87.8 -45.2 -0.6 7.4 39.9 21 23 A K S S- 0 0 94 -2,-0.8 2,-0.6 -3,-0.1 -1,-0.2 -0.469 88.4-108.9 -86.7 166.8 -1.3 10.9 41.1 22 24 A I E -c 53 0A 5 30,-2.6 32,-2.4 -2,-0.2 2,-0.2 -0.885 32.1-141.1-104.1 114.8 1.3 13.4 42.5 23 25 A E E -c 54 0A 0 -2,-0.6 132,-3.3 30,-0.2 2,-0.5 -0.500 13.5-166.3 -75.5 139.1 1.0 14.0 46.2 24 26 A V E -cD 55 154A 1 30,-2.4 32,-2.7 130,-0.2 2,-0.5 -0.952 19.9-167.7-119.4 104.7 1.5 17.3 47.8 25 27 A L E -cD 56 153A 0 128,-3.4 128,-2.9 -2,-0.5 2,-0.5 -0.848 7.8-165.9-102.2 127.0 1.9 16.6 51.5 26 28 A E E -cD 57 152A 3 30,-3.4 32,-2.2 -2,-0.5 2,-0.5 -0.960 8.2-155.9-110.4 120.3 1.7 19.3 54.1 27 29 A F E +cD 58 151A 0 124,-2.8 124,-1.6 -2,-0.5 2,-0.2 -0.847 33.0 161.8 -85.8 130.4 2.9 18.7 57.7 28 30 A F E -c 59 0A 19 30,-2.4 32,-2.7 -2,-0.5 2,-0.3 -0.816 31.3-140.1-140.4 173.2 1.1 21.2 60.0 29 31 A G > - 0 0 0 -2,-0.2 3,-1.5 30,-0.2 32,-0.1 -0.986 23.8-129.2-137.2 149.6 0.1 22.1 63.5 30 32 A Y T 3 S+ 0 0 2 -2,-0.3 64,-0.2 1,-0.3 63,-0.1 0.501 109.0 68.9 -70.6 -5.5 -3.1 23.6 65.0 31 33 A F T 3 S+ 0 0 1 62,-0.1 2,-0.5 2,-0.1 -1,-0.3 0.315 71.2 111.2 -92.0 3.7 -0.7 26.0 66.8 32 34 A C S < S- 0 0 16 -3,-1.5 2,-0.7 383,-0.1 62,-0.1 -0.726 72.1-131.3 -76.5 122.3 0.1 27.6 63.4 33 35 A V + 0 0 47 -2,-0.5 2,-0.4 379,-0.0 -2,-0.1 -0.700 31.8 173.9 -92.6 116.1 -1.5 31.0 63.6 34 36 A H > - 0 0 28 -2,-0.7 3,-1.4 1,-0.1 5,-0.1 -0.948 35.6-129.7-119.8 139.2 -3.6 32.0 60.6 35 37 A C T 3 S+ 0 0 52 -2,-0.4 -1,-0.1 1,-0.3 4,-0.1 0.733 108.6 31.7 -64.1 -25.2 -5.7 35.2 60.5 36 38 A H T 3 S- 0 0 43 2,-0.5 -1,-0.3 244,-0.0 3,-0.1 0.231 115.1-104.6-115.2 16.8 -8.9 33.5 59.4 37 39 A H S < S+ 0 0 44 -3,-1.4 2,-0.3 1,-0.2 53,-0.3 0.807 94.1 90.1 62.8 31.9 -8.4 30.1 61.3 38 40 A F S S- 0 0 31 52,-0.1 -2,-0.5 49,-0.0 -1,-0.2 -0.970 85.8-103.7-149.0 149.0 -7.5 28.3 58.0 39 41 A D > - 0 0 20 -2,-0.3 4,-1.4 1,-0.1 3,-0.2 -0.602 22.5-158.6 -70.6 111.5 -4.2 27.7 56.2 40 42 A P H > S+ 0 0 33 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.765 90.1 61.5 -64.3 -23.7 -4.0 30.1 53.2 41 43 A L H > S+ 0 0 8 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.932 103.1 47.8 -66.7 -47.2 -1.4 27.8 51.5 42 44 A L H > S+ 0 0 42 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.873 112.9 49.7 -58.3 -42.2 -3.8 24.8 51.3 43 45 A L H X S+ 0 0 1 -4,-1.4 4,-0.8 2,-0.2 -1,-0.2 0.909 113.8 44.5 -62.6 -46.1 -6.5 27.1 49.9 44 46 A K H >X S+ 0 0 12 -4,-2.0 4,-2.3 1,-0.2 3,-0.7 0.903 113.1 50.3 -66.0 -44.7 -4.2 28.5 47.2 45 47 A L H 3X S+ 0 0 2 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.873 100.5 64.9 -63.6 -38.4 -2.7 25.1 46.3 46 48 A G H 3< S+ 0 0 44 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.804 115.6 29.4 -53.0 -32.9 -6.2 23.7 45.9 47 49 A K H << S+ 0 0 29 -4,-0.8 -2,-0.2 -3,-0.7 -1,-0.2 0.779 122.9 47.0 -97.3 -31.5 -6.8 26.0 43.0 48 50 A A H < S+ 0 0 9 -4,-2.3 -3,-0.2 -5,-0.1 -2,-0.2 0.723 88.0 97.4 -88.9 -23.9 -3.3 26.5 41.5 49 51 A L S < S- 0 0 13 -4,-2.4 125,-0.0 -5,-0.2 121,-0.0 -0.272 81.8-104.4 -62.0 147.4 -2.2 22.8 41.5 50 52 A P > - 0 0 31 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 -0.266 36.4-100.0 -66.5 165.7 -2.5 20.9 38.1 51 53 A S T 3 S+ 0 0 99 1,-0.3 -2,-0.1 3,-0.0 198,-0.0 0.725 119.8 54.1 -59.8 -28.4 -5.3 18.3 37.7 52 54 A D T 3 S+ 0 0 60 -31,-0.1 -30,-2.6 2,-0.0 2,-0.3 0.238 94.5 87.8 -94.5 12.5 -3.1 15.3 38.4 53 55 A A E < -c 22 0A 16 -3,-1.6 2,-0.3 -32,-0.2 -30,-0.2 -0.848 56.8-168.7-111.3 146.0 -1.9 16.6 41.8 54 56 A Y E -c 23 0A 27 -32,-2.4 -30,-2.4 -2,-0.3 2,-0.4 -0.950 18.4-119.5-135.5 159.7 -3.6 16.2 45.2 55 57 A L E +c 24 0A 58 -2,-0.3 2,-0.4 -32,-0.2 -30,-0.2 -0.805 25.5 177.7-101.9 132.1 -3.3 17.6 48.7 56 58 A R E -c 25 0A 10 -32,-2.7 -30,-3.4 -2,-0.4 2,-0.4 -0.992 8.1-163.8-129.1 140.1 -2.5 15.5 51.9 57 59 A T E -c 26 0A 33 -2,-0.4 2,-0.4 -32,-0.2 -30,-0.2 -0.965 6.7-176.4-124.5 144.6 -2.1 16.9 55.4 58 60 A E E -c 27 0A 16 -32,-2.2 -30,-2.4 -2,-0.4 2,-0.5 -0.999 27.2-124.8-134.4 132.4 -0.6 15.4 58.6 59 61 A H E -c 28 0A 0 -2,-0.4 -30,-0.2 11,-0.2 82,-0.2 -0.667 32.1-124.5 -74.5 127.4 -0.5 16.8 62.1 60 62 A V - 0 0 0 -32,-2.7 2,-0.5 -2,-0.5 78,-0.1 -0.382 16.4-153.2 -68.9 140.0 3.1 17.0 63.3 61 63 A V + 0 0 3 76,-0.5 85,-0.1 77,-0.2 6,-0.1 -0.870 29.1 155.9-122.0 99.4 3.8 15.2 66.7 62 64 A W + 0 0 42 -2,-0.5 -1,-0.1 1,-0.2 358,-0.1 0.727 68.5 29.8 -95.7 -28.1 6.8 16.8 68.4 63 65 A Q S > S- 0 0 40 356,-0.1 3,-2.4 359,-0.1 4,-0.3 -0.965 86.5-112.2-132.0 148.9 6.1 15.9 72.0 64 66 A P G > S+ 0 0 81 0, 0.0 3,-1.4 0, 0.0 4,-0.2 0.803 117.2 58.6 -50.2 -36.1 4.3 12.8 73.3 65 67 A E G > S+ 0 0 95 1,-0.3 3,-1.7 2,-0.1 4,-0.3 0.729 90.5 72.8 -62.1 -27.2 1.4 15.0 74.5 66 68 A X G <> S+ 0 0 5 -3,-2.4 4,-1.9 1,-0.3 3,-0.5 0.550 71.0 85.3 -74.7 -7.1 0.9 16.2 71.0 67 69 A L H <> S+ 0 0 55 -3,-1.4 4,-1.9 -4,-0.3 -1,-0.3 0.752 84.6 61.0 -58.2 -28.3 -0.6 12.8 69.9 68 70 A G H <> S+ 0 0 11 -3,-1.7 4,-1.4 2,-0.2 -1,-0.2 0.852 104.0 46.3 -65.6 -38.2 -3.8 14.4 71.2 69 71 A L H > S+ 0 0 1 -3,-0.5 4,-2.0 -4,-0.3 -2,-0.2 0.859 112.0 51.7 -72.0 -37.0 -3.6 17.1 68.6 70 72 A A H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.848 106.7 53.2 -65.2 -39.0 -2.8 14.6 66.0 71 73 A R H X S+ 0 0 62 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.844 107.5 51.8 -64.4 -37.7 -5.9 12.5 67.0 72 74 A X H X S+ 0 0 0 -4,-1.4 4,-2.6 2,-0.2 -2,-0.2 0.940 109.3 49.8 -60.4 -49.0 -8.1 15.6 66.6 73 75 A A H X S+ 0 0 9 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.887 112.1 48.2 -57.9 -41.1 -6.6 16.1 63.0 74 76 A A H X S+ 0 0 2 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.913 110.3 51.4 -66.9 -42.3 -7.4 12.5 62.2 75 77 A A H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 6,-0.2 0.932 111.3 47.4 -57.4 -49.3 -10.9 12.8 63.6 76 78 A V H X>S+ 0 0 0 -4,-2.6 5,-2.2 2,-0.2 4,-0.8 0.934 115.2 44.7 -57.5 -53.9 -11.7 15.9 61.5 77 79 A N H ><5S+ 0 0 68 -4,-2.1 3,-0.8 1,-0.2 -2,-0.2 0.931 117.3 44.8 -56.0 -49.5 -10.3 14.4 58.3 78 80 A L H 3<5S+ 0 0 86 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.770 110.0 53.5 -73.3 -27.4 -12.0 11.1 58.8 79 81 A S H 3<5S- 0 0 14 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.641 109.3-123.2 -76.7 -13.3 -15.4 12.6 59.8 80 82 A G T <<5S+ 0 0 56 -4,-0.8 -3,-0.2 -3,-0.8 3,-0.2 0.770 77.6 122.1 72.2 30.1 -15.3 14.6 56.6 81 83 A L >X + 0 0 18 -5,-2.2 4,-2.6 -6,-0.2 5,-0.6 0.056 19.0 127.0-113.3 25.7 -15.7 17.8 58.7 82 84 A K H >5S+ 0 0 60 -6,-0.4 4,-2.4 1,-0.2 -1,-0.2 0.922 81.0 34.7 -48.5 -57.4 -12.5 19.8 57.6 83 85 A Y H 45S+ 0 0 98 1,-0.2 -1,-0.2 2,-0.2 200,-0.1 0.709 122.3 45.9 -77.9 -21.0 -14.3 23.0 56.6 84 86 A Q H 45S+ 0 0 69 -3,-0.3 -1,-0.2 -4,-0.1 4,-0.2 0.743 127.8 23.6 -87.3 -26.6 -17.0 22.9 59.3 85 87 A A H X5S+ 0 0 0 -4,-2.6 4,-1.5 -3,-0.1 3,-0.3 0.781 101.9 72.3-115.0 -37.9 -14.6 22.0 62.1 86 88 A N H X S+ 0 0 48 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.940 110.5 44.8 -54.3 -48.2 -11.6 26.7 62.1 88 90 A A H > S+ 0 0 19 -3,-0.3 4,-1.3 -4,-0.2 -2,-0.2 0.738 112.3 54.1 -62.2 -28.0 -13.1 26.0 65.5 89 91 A V H X S+ 0 0 0 -4,-1.5 4,-2.4 -3,-0.2 5,-0.2 0.951 108.1 46.9 -74.1 -51.1 -10.2 23.6 66.2 90 92 A F H X S+ 0 0 11 -4,-3.0 4,-3.0 -53,-0.3 -2,-0.2 0.931 113.0 51.5 -48.0 -47.6 -7.5 26.2 65.4 91 93 A K H X S+ 0 0 101 -4,-2.0 4,-1.9 -5,-0.3 -1,-0.2 0.832 108.9 48.8 -65.9 -36.6 -9.3 28.8 67.6 92 94 A A H X S+ 0 0 11 -4,-1.3 4,-1.3 2,-0.2 6,-0.4 0.903 113.3 47.2 -69.8 -42.8 -9.5 26.5 70.6 93 95 A V H < S+ 0 0 9 -4,-2.4 -2,-0.2 1,-0.2 3,-0.2 0.922 112.6 51.5 -63.2 -42.8 -5.8 25.6 70.3 94 96 A Y H < S+ 0 0 5 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.846 108.4 49.6 -60.1 -41.4 -5.0 29.4 69.9 95 97 A E H < S- 0 0 78 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.791 86.8-156.2 -75.0 -27.5 -7.0 30.5 73.0 96 98 A Q < + 0 0 48 -4,-1.3 359,-0.2 -3,-0.2 -3,-0.1 0.625 51.7 127.5 60.3 19.4 -5.3 27.8 75.3 97 99 A K S S+ 0 0 97 -5,-0.4 2,-0.3 358,-0.2 -1,-0.1 0.711 71.1 33.1 -74.9 -23.0 -8.3 27.8 77.7 98 100 A I S S- 0 0 71 -6,-0.4 2,-1.6 -5,-0.0 -2,-0.1 -0.972 83.6-116.7-134.8 148.4 -8.7 24.0 77.6 99 101 A R > + 0 0 129 -2,-0.3 3,-2.0 1,-0.2 7,-0.3 -0.650 34.6 178.5 -84.1 84.3 -6.3 21.2 77.2 100 102 A L T 3 S+ 0 0 3 -2,-1.6 -1,-0.2 1,-0.3 6,-0.2 0.659 70.9 75.4 -63.9 -17.1 -7.7 19.9 73.8 101 103 A E T 3 S+ 0 0 25 -3,-0.1 2,-0.5 4,-0.1 -1,-0.3 0.658 80.3 87.4 -65.6 -19.7 -5.0 17.2 73.8 102 104 A N S <> S- 0 0 71 -3,-2.0 4,-3.0 1,-0.1 5,-0.2 -0.754 78.0-139.8 -89.3 127.1 -7.0 15.4 76.4 103 105 A R H > S+ 0 0 134 -2,-0.5 4,-2.8 1,-0.2 5,-0.2 0.875 101.0 45.6 -50.6 -51.0 -9.8 13.0 75.1 104 106 A S H > S+ 0 0 77 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.852 115.2 48.0 -68.4 -33.2 -12.4 13.9 77.7 105 107 A V H > S+ 0 0 45 -6,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.913 112.0 49.7 -69.4 -44.2 -11.8 17.6 77.3 106 108 A A H X S+ 0 0 0 -4,-3.0 4,-3.0 -7,-0.3 -2,-0.2 0.942 112.5 48.7 -56.7 -49.0 -11.9 17.3 73.5 107 109 A G H X S+ 0 0 18 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.917 112.0 46.3 -57.3 -50.7 -15.2 15.4 73.8 108 110 A K H X S+ 0 0 175 -4,-2.3 4,-1.2 1,-0.2 -1,-0.2 0.902 115.1 49.0 -60.7 -41.0 -16.8 17.9 76.1 109 111 A W H < S+ 0 0 23 -4,-2.6 4,-0.5 1,-0.2 3,-0.4 0.935 109.6 50.9 -61.1 -49.3 -15.6 20.7 73.8 110 112 A A H >< S+ 0 0 0 -4,-3.0 3,-1.0 1,-0.2 -2,-0.2 0.881 108.2 51.4 -58.3 -43.9 -16.9 19.0 70.6 111 113 A L H 3< S+ 0 0 93 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.788 107.1 53.4 -68.0 -29.9 -20.4 18.5 72.0 112 114 A S T 3< S+ 0 0 85 -4,-1.2 2,-0.3 -3,-0.4 -1,-0.2 0.508 83.5 113.6 -80.8 -6.4 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46.2 -60.0 -55.2 -25.9 32.1 48.5 296 112 B A H >< S+ 0 0 1 -4,-2.8 3,-0.8 1,-0.2 8,-0.3 0.837 108.8 56.5 -60.0 -38.0 -26.6 35.6 47.2 297 113 B L H 3< S+ 0 0 88 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.741 106.6 49.1 -67.5 -27.2 -30.3 35.4 48.1 298 114 B S T << S+ 0 0 68 -4,-1.0 2,-0.3 -3,-0.8 -1,-0.2 0.505 87.1 115.3 -86.6 -5.4 -29.4 34.7 51.7 299 115 B Q < - 0 0 60 -3,-0.8 5,-0.4 -4,-0.5 3,-0.2 -0.487 42.5-176.2 -74.6 128.4 -27.0 37.6 51.8 300 116 B K S S+ 0 0 201 -2,-0.3 -1,-0.1 1,-0.2 3,-0.0 0.537 73.7 65.7-103.7 -9.3 -28.0 40.4 54.1 301 117 B G S S+ 0 0 59 -31,-0.1 2,-0.3 -30,-0.0 -1,-0.2 0.393 111.4 12.5 -94.7 0.9 -25.3 42.9 53.4 302 118 B F S S- 0 0 26 -3,-0.2 2,-1.1 -6,-0.2 -1,-0.0 -0.974 90.6 -76.8-163.1 175.9 -26.3 43.6 49.7 303 119 B D > - 0 0 85 -2,-0.3 4,-1.7 1,-0.2 -6,-0.1 -0.686 40.0-178.9 -85.6 95.5 -29.0 43.1 47.1 304 120 B G H > S+ 0 0 6 -2,-1.1 4,-2.3 -5,-0.4 -7,-0.2 0.794 77.9 58.4 -68.1 -32.1 -28.6 39.5 46.0 305 121 B K H > S+ 0 0 124 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.919 106.6 48.4 -60.7 -47.4 -31.3 39.6 43.4 306 122 B K H > S+ 0 0 90 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.911 110.3 52.2 -60.3 -44.2 -29.5 42.4 41.5 307 123 B L H X S+ 0 0 0 -4,-1.7 4,-2.1 1,-0.2 -2,-0.2 0.925 113.0 43.9 -56.3 -48.2 -26.3 40.5 41.7 308 124 B X H X S+ 0 0 9 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.811 108.3 56.9 -70.2 -31.8 -27.9 37.4 40.2 309 125 B R H < S+ 0 0 153 -4,-2.3 4,-0.2 2,-0.2 -1,-0.2 0.865 112.8 43.2 -66.0 -35.4 -29.8 39.4 37.5 310 126 B A H >< S+ 0 0 13 -4,-1.8 3,-0.7 -5,-0.2 6,-0.4 0.848 110.5 55.9 -74.0 -39.6 -26.3 40.7 36.5 311 127 B Y H 3< S+ 0 0 10 -4,-2.1 -2,-0.2 1,-0.2 -3,-0.2 0.878 108.2 47.9 -57.8 -42.7 -24.8 37.2 36.8 312 128 B D T 3< S+ 0 0 79 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.540 89.4 112.7 -80.8 -6.1 -27.4 35.8 34.3 313 129 B S S X> S- 0 0 19 -3,-0.7 4,-1.6 -4,-0.2 3,-0.5 -0.318 75.2-127.5 -65.5 144.2 -26.8 38.6 31.8 314 130 B P H 3> S+ 0 0 101 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.833 110.7 62.4 -59.1 -29.9 -25.2 37.8 28.4 315 131 B E H 3> S+ 0 0 123 1,-0.2 4,-1.7 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83.1 -16.5 58.7 49.2 659 102 D L T 3 S+ 0 0 4 -2,-1.4 -1,-0.2 1,-0.3 6,-0.2 0.667 71.2 75.4 -66.9 -17.4 -15.2 60.0 52.5 660 103 D E T 3 S+ 0 0 28 -3,-0.1 2,-0.4 4,-0.1 -1,-0.3 0.803 82.6 83.9 -55.2 -31.6 -13.1 62.6 50.6 661 104 D N S <> S- 0 0 70 -3,-2.1 4,-3.2 1,-0.1 5,-0.3 -0.669 76.7-143.7 -85.3 125.4 -16.4 64.5 50.0 662 105 D R H > S+ 0 0 128 -2,-0.4 4,-2.7 1,-0.2 5,-0.2 0.901 100.2 49.7 -53.7 -52.2 -17.5 66.8 52.9 663 106 D S H > S+ 0 0 88 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.900 115.5 44.1 -50.2 -48.8 -21.2 66.0 52.4 664 107 D V H > S+ 0 0 48 -6,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.954 113.7 49.2 -65.9 -51.5 -20.5 62.3 52.5 665 108 D A H X S+ 0 0 0 -4,-3.2 4,-2.9 -7,-0.4 -2,-0.2 0.858 110.6 53.5 -53.8 -39.3 -18.1 62.5 55.4 666 109 D G H X S+ 0 0 18 -4,-2.7 4,-2.2 -5,-0.3 -1,-0.2 0.923 110.5 43.4 -64.7 -48.4 -20.7 64.6 57.3 667 110 D K H X S+ 0 0 69 -4,-2.1 4,-0.7 2,-0.2 -1,-0.2 0.806 114.9 53.5 -66.9 -31.1 -23.5 62.1 56.9 668 111 D W H >X S+ 0 0 26 -4,-2.3 3,-1.0 -5,-0.2 4,-0.9 0.976 111.1 43.2 -63.0 -57.4 -21.0 59.3 57.7 669 112 D A H >< S+ 0 0 0 -4,-2.9 3,-0.7 1,-0.2 8,-0.2 0.874 111.2 55.0 -57.3 -42.9 -19.9 60.9 61.0 670 113 D L H 3< S+ 0 0 89 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.685 108.1 49.6 -67.1 -21.3 -23.4 61.8 62.1 671 114 D S H << S+ 0 0 84 -3,-1.0 -1,-0.2 -4,-0.7 -2,-0.2 0.612 83.5 115.5 -91.3 -17.0 -24.6 58.2 61.7 672 115 D Q << - 0 0 60 -4,-0.9 5,-0.4 -3,-0.7 3,-0.2 -0.338 47.3-166.1 -62.1 129.3 -21.6 56.8 63.7 673 116 D K S S+ 0 0 126 1,-0.2 -1,-0.1 -2,-0.1 3,-0.1 0.299 77.5 58.3-103.2 6.9 -22.8 55.1 67.0 674 117 D G S S+ 0 0 68 1,-0.2 2,-0.3 -31,-0.1 -1,-0.2 0.469 109.3 23.1-117.4 -7.6 -19.4 54.8 68.8 675 118 D F S S- 0 0 23 -6,-0.2 2,-1.0 -3,-0.2 -1,-0.2 -0.962 92.9 -81.9-149.4 165.1 -18.2 58.4 69.0 676 119 D D > - 0 0 77 -2,-0.3 4,-1.3 1,-0.2 -6,-0.1 -0.610 40.8-177.6 -70.8 99.2 -19.6 62.0 68.9 677 120 D G H > S+ 0 0 7 -2,-1.0 4,-2.0 -5,-0.4 -7,-0.2 0.802 79.7 57.1 -69.9 -30.8 -20.0 62.6 65.1 678 121 D K H > S+ 0 0 133 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.896 104.2 50.8 -67.1 -43.8 -21.2 66.2 65.7 679 122 D K H > S+ 0 0 93 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.874 111.3 50.4 -58.8 -38.6 -18.0 67.1 67.7 680 123 D L H X S+ 0 0 0 -4,-1.3 4,-2.5 2,-0.2 -2,-0.2 0.926 111.4 45.7 -66.3 -46.8 -15.9 65.7 64.8 681 124 D X H X S+ 0 0 17 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.798 106.5 60.0 -69.6 -28.5 -17.8 67.7 62.1 682 125 D R H < S+ 0 0 157 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.885 111.7 40.4 -63.9 -40.6 -17.6 70.8 64.2 683 126 D A H >< S+ 0 0 12 -4,-1.5 3,-1.5 1,-0.2 6,-0.5 0.878 110.3 59.3 -69.4 -43.8 -13.8 70.4 64.0 684 127 D Y H 3< S+ 0 0 2 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.788 108.5 44.8 -53.6 -34.5 -13.9 69.4 60.3 685 128 D D T 3< S+ 0 0 72 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.175 91.6 103.1-104.0 14.0 -15.6 72.7 59.3 686 129 D S S <> S- 0 0 27 -3,-1.5 4,-1.5 1,-0.1 3,-0.2 -0.578 81.8-115.4 -90.1 159.3 -13.4 75.1 61.4 687 130 D P H > S+ 0 0 101 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.882 113.2 61.1 -60.9 -38.2 -10.6 77.2 59.8 688 131 D E H > S+ 0 0 113 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.896 105.0 46.6 -52.2 -47.2 -7.9 75.3 61.7 689 132 D A H > S+ 0 0 0 -6,-0.5 4,-1.5 -3,-0.2 -1,-0.2 0.890 112.5 47.2 -69.5 -43.8 -8.9 71.9 60.1 690 133 D A H X S+ 0 0 43 -4,-1.5 4,-1.4 2,-0.2 -1,-0.2 0.909 113.7 50.1 -61.7 -43.5 -9.0 73.2 56.5 691 134 D A H >X S+ 0 0 58 -4,-2.4 4,-2.4 1,-0.2 3,-0.8 0.961 107.3 52.8 -59.8 -55.7 -5.7 75.0 57.0 692 135 D A H 3X S+ 0 0 31 -4,-2.5 4,-2.1 1,-0.3 -1,-0.2 0.826 106.3 54.8 -46.9 -41.1 -3.9 71.9 58.4 693 136 D A H 3X S+ 0 0 0 -4,-1.5 4,-1.2 2,-0.2 -1,-0.3 0.853 108.6 47.3 -66.7 -36.7 -5.0 69.8 55.4 694 137 D L H S+ 0 0 7 -4,-2.5 5,-2.1 1,-0.2 4,-0.6 0.935 118.5 39.1 -53.5 -51.9 4.1 66.1 51.0 701 144 D E H <5S+ 0 0 127 -4,-2.6 3,-0.4 3,-0.2 -2,-0.2 0.901 116.2 48.8 -70.9 -44.4 5.1 68.1 48.0 702 145 D Q H <5S+ 0 0 105 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.886 122.1 33.0 -64.6 -42.6 8.0 70.1 49.5 703 146 D Y H <5S- 0 0 29 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.324 106.7-122.6-102.1 5.7 9.7 67.1 51.1 704 147 D R T <5 - 0 0 200 -4,-0.6 2,-1.2 -3,-0.4 -3,-0.2 0.932 34.2-173.8 55.7 53.6 8.7 64.6 48.4 705 148 D I < + 0 0 3 -5,-2.1 -1,-0.2 -6,-0.2 -85,-0.2 -0.703 17.6 158.9 -80.4 96.7 6.9 62.2 50.7 706 149 D D + 0 0 102 -2,-1.2 2,-0.3 -3,-0.2 -1,-0.2 0.538 52.6 48.0-103.7 -8.9 6.2 59.4 48.2 707 150 D S S S- 0 0 58 -3,-0.1 -121,-0.1 -120,-0.0 -1,-0.0 -0.954 79.5-103.5-135.7 152.5 5.6 56.5 50.6 708 151 D T S S+ 0 0 7 -2,-0.3 -121,-0.1 1,-0.2 2,-0.1 -0.981 94.6 29.4-123.0 137.7 3.7 55.6 53.7 709 152 D P S S+ 0 0 50 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 0.610 72.0 165.1 -81.3 150.8 4.7 55.4 56.4 710 153 D T E -S 586 0D 6 -124,-1.4 -124,-2.8 -2,-0.1 2,-0.5 -0.996 18.6-158.1-120.5 136.5 7.7 57.8 56.5 711 154 D V E -S 585 0D 0 -2,-0.4 8,-2.3 8,-0.3 2,-0.5 -0.969 5.9-169.7-116.1 125.0 9.1 58.8 59.8 712 155 D I E -ST 584 718D 0 -128,-2.7 -128,-2.9 -2,-0.5 2,-0.5 -0.974 9.0-155.6-115.0 120.9 11.1 62.0 60.2 713 156 D V E >> S-ST 583 717D 0 4,-3.0 4,-2.2 -2,-0.5 3,-1.1 -0.834 74.2 -7.7 -98.9 127.9 13.0 62.5 63.5 714 157 D G T 34 S- 0 0 5 -132,-3.4 -1,-0.2 -2,-0.5 -131,-0.1 0.686 112.5 -81.4 65.9 21.2 13.9 66.1 64.8 715 158 D G T 34 S+ 0 0 0 -133,-0.4 -142,-2.2 -3,-0.3 -1,-0.3 0.298 128.4 68.4 71.0 -9.0 12.7 67.5 61.5 716 159 D K T <4 S+ 0 0 78 -3,-1.1 -147,-2.7 -144,-0.2 2,-0.5 0.718 82.8 65.1-112.8 -31.1 16.1 66.6 60.0 717 160 D Y E < -QT 568 713D 16 -4,-2.2 -4,-3.0 -149,-0.2 2,-0.3 -0.895 57.3-159.0-116.8 123.2 16.4 62.8 59.7 718 161 D R E -QT 567 712D 41 -151,-2.5 -151,-2.7 -2,-0.5 2,-0.3 -0.760 21.6-125.8 -96.5 139.5 14.3 60.5 57.5 719 162 D V E -Q 566 0D 11 -8,-2.3 2,-0.6 -2,-0.3 -8,-0.3 -0.637 10.1-149.8 -89.4 141.0 14.1 56.8 58.4 720 163 D I - 0 0 44 -155,-2.5 2,-0.9 -2,-0.3 11,-0.1 -0.949 13.0-145.6-108.9 116.0 14.9 53.9 56.0 721 164 D F + 0 0 75 -2,-0.6 -156,-0.1 1,-0.2 4,-0.1 -0.696 48.5 129.2 -86.1 104.6 12.9 50.7 56.7 722 165 D N + 0 0 88 -2,-0.9 -1,-0.2 -157,-0.1 3,-0.1 0.378 64.1 57.7-137.0 -1.9 15.0 47.7 55.9 723 166 D N S > S- 0 0 121 1,-0.3 4,-1.0 -158,-0.1 2,-0.6 -0.123 105.6-114.2-118.3 36.9 14.7 45.4 59.0 724 167 D G T 4 - 0 0 62 1,-0.2 -1,-0.3 2,-0.1 0, 0.0 -0.631 69.0 -32.8 75.9-113.4 11.0 45.1 58.9 725 168 D F T > S+ 0 0 75 -2,-0.6 4,-1.2 -3,-0.1 -1,-0.2 0.762 133.0 51.3-112.2 -43.3 9.2 46.7 61.9 726 169 D D H > S+ 0 0 88 -3,-0.5 4,-1.4 1,-0.3 -2,-0.1 0.741 104.2 55.8 -83.5 -29.3 11.5 46.3 64.9 727 170 D G H X S+ 0 0 19 -4,-1.0 4,-2.7 2,-0.2 -1,-0.3 0.844 104.0 62.6 -63.8 -34.6 14.7 47.7 63.2 728 171 D G H > S+ 0 0 3 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.921 103.4 42.2 -55.9 -55.5 12.3 50.7 62.6 729 172 D V H X S+ 0 0 9 -4,-1.2 4,-2.9 1,-0.2 -1,-0.2 0.854 115.6 52.5 -63.0 -34.1 11.7 51.6 66.3 730 173 D H H X S+ 0 0 102 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.900 110.6 46.2 -67.2 -42.8 15.4 51.0 67.0 731 174 D T H X S+ 0 0 8 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.922 114.8 48.5 -63.2 -47.2 16.5 53.4 64.2 732 175 D I H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 5,-0.2 0.964 112.0 46.9 -57.6 -56.7 14.0 55.9 65.4 733 176 D K H X S+ 0 0 54 -4,-2.9 4,-1.2 1,-0.2 -1,-0.2 0.853 113.0 50.7 -56.7 -36.8 15.0 55.7 69.1 734 177 D E H X S+ 0 0 63 -4,-2.0 4,-1.7 -5,-0.2 -1,-0.2 0.877 108.5 52.8 -65.8 -40.0 18.7 56.0 68.0 735 178 D L H X S+ 0 0 0 -4,-2.3 4,-2.1 -3,-0.2 -2,-0.2 0.855 104.9 53.2 -64.6 -40.2 17.9 59.0 65.9 736 179 D V H X S+ 0 0 0 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.818 108.3 50.9 -67.1 -29.7 16.2 60.9 68.8 737 180 D A H X S+ 0 0 38 -4,-1.2 4,-1.5 -5,-0.2 5,-0.2 0.893 108.9 52.4 -68.3 -41.2 19.3 60.3 70.9 738 181 D K H X S+ 0 0 54 -4,-1.7 4,-0.9 1,-0.2 -2,-0.2 0.874 110.5 46.7 -60.3 -42.1 21.3 61.8 68.0 739 182 D V H X S+ 0 0 0 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.845 105.9 62.3 -68.4 -33.8 19.1 64.9 67.9 740 183 D R H < S+ 0 0 100 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.884 106.7 39.8 -63.4 -45.3 19.4 65.2 71.8 741 184 D E H < S+ 0 0 127 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.721 107.3 64.5 -80.1 -21.8 23.2 65.8 72.0 742 185 D E H < 0 0 70 -4,-0.9 -2,-0.2 -5,-0.2 -1,-0.2 0.910 360.0 360.0 -60.0 -42.4 23.0 68.0 68.8 743 186 D R < 0 0 141 -4,-1.6 -3,-0.1 -164,-0.0 -4,-0.0 0.451 360.0 360.0 -84.0 360.0 20.9 70.3 71.0