==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-JUN-11 3SD7 . COMPND 2 MOLECULE: PUTATIVE PHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM DIFFICILE; . AUTHOR G.MINASOV,L.SHUVALOVA,I.DUBROVSKA,J.WINSOR,L.PAPAZISI,W.F.AN . 215 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11337.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 158 73.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 12.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.4 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 . 1 0.5 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 . 1 0.5 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 . 7 3.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 34.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 4.2 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 2 0 0 3 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 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 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 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 2 A K 0 0 191 0, 0.0 2,-0.2 0, 0.0 212,-0.0 0.000 360.0 360.0 360.0 137.0 57.3 28.1 -4.5 2 3 A K - 0 0 66 211,-0.1 2,-0.8 1,-0.0 159,-0.0 -0.636 360.0-132.9 -95.3 151.9 60.6 28.9 -6.4 3 4 A N - 0 0 90 -2,-0.2 2,-0.4 212,-0.1 211,-0.1 -0.857 22.2-157.5-102.5 101.9 64.1 27.9 -5.3 4 5 A Y + 0 0 0 -2,-0.8 158,-0.2 210,-0.2 157,-0.1 -0.648 17.0 177.5 -84.4 131.5 66.5 30.9 -5.6 5 6 A E S S+ 0 0 100 156,-2.0 98,-2.6 -2,-0.4 2,-0.4 0.644 70.6 47.2-104.3 -22.3 70.2 30.1 -6.0 6 7 A I E -ab 103 162A 17 155,-2.1 157,-1.9 96,-0.2 2,-0.5 -0.994 67.4-172.5-124.6 123.0 71.6 33.7 -6.3 7 8 A V E -ab 104 163A 0 96,-3.1 98,-2.6 -2,-0.4 2,-0.4 -0.972 4.8-161.9-124.0 120.9 70.4 36.4 -3.9 8 9 A L E -ab 105 164A 0 155,-3.1 157,-2.8 -2,-0.5 2,-0.4 -0.841 7.1-165.0-101.0 141.5 71.4 40.0 -4.4 9 10 A F E -ab 106 165A 0 96,-2.5 98,-2.2 -2,-0.4 157,-0.2 -0.980 16.1-140.0-125.8 137.7 71.1 42.5 -1.6 10 11 A D - 0 0 8 155,-2.2 98,-0.2 -2,-0.4 5,-0.1 -0.382 23.3-140.0 -75.5 171.4 71.2 46.3 -1.5 11 12 A L S >>>S+ 0 0 0 3,-0.2 4,-2.9 1,-0.1 3,-2.2 0.853 73.0 60.6-100.6 -78.8 73.2 47.7 1.5 12 13 A D B 345S+f 16 0B 39 1,-0.3 155,-0.3 2,-0.2 5,-0.2 -0.267 122.2 5.5 -59.2 131.1 71.8 50.8 3.2 13 14 A G T 345S+ 0 0 0 3,-2.5 -1,-0.3 1,-0.1 177,-0.2 0.465 132.0 58.0 75.3 1.6 68.3 50.1 4.7 14 15 A T T <45S+ 0 0 0 -3,-2.2 -2,-0.2 2,-0.5 -3,-0.2 0.652 125.0 4.7-126.0 -57.9 68.6 46.4 3.7 15 16 A L T <5S+ 0 0 0 -4,-2.9 72,-2.0 1,-0.3 2,-0.3 0.804 134.2 15.2 -95.5 -44.3 71.7 45.0 5.4 16 17 A T E < -fG 12 86B 0 -5,-1.7 -3,-2.5 70,-0.2 -2,-0.5 -0.938 66.8-128.7-136.1 154.2 72.9 47.9 7.5 17 18 A D E - G 0 85B 31 68,-3.0 68,-1.9 -2,-0.3 3,-0.4 -0.920 14.5-171.9-107.7 118.1 71.4 51.3 8.7 18 19 A P > + 0 0 1 0, 0.0 4,-2.3 0, 0.0 5,-0.3 0.345 49.9 116.2 -90.2 7.2 73.6 54.3 8.0 19 20 A K H > S+ 0 0 77 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.844 71.4 50.4 -46.1 -50.5 71.6 56.8 10.0 20 21 A E H > S+ 0 0 84 -3,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.953 115.1 40.1 -57.5 -56.2 74.2 57.6 12.6 21 22 A G H > S+ 0 0 0 62,-2.2 4,-1.8 59,-0.3 -1,-0.2 0.854 116.3 49.4 -65.0 -37.8 77.0 58.5 10.2 22 23 A I H X S+ 0 0 18 -4,-2.3 4,-2.3 61,-0.3 5,-0.2 0.960 115.1 43.0 -66.6 -48.6 75.0 60.3 7.7 23 24 A T H X S+ 0 0 2 -4,-2.5 4,-2.7 -5,-0.3 -2,-0.2 0.907 114.9 49.8 -66.2 -38.4 73.2 62.5 10.2 24 25 A K H X S+ 0 0 55 -4,-2.6 4,-2.4 -5,-0.3 -1,-0.2 0.867 109.5 52.1 -68.5 -33.2 76.5 63.2 12.1 25 26 A S H X S+ 0 0 0 -4,-1.8 4,-1.9 -5,-0.2 -2,-0.2 0.914 112.2 45.3 -67.1 -44.5 78.2 64.1 8.9 26 27 A I H X S+ 0 0 0 -4,-2.3 4,-3.2 2,-0.2 5,-0.2 0.929 112.5 51.6 -62.4 -45.7 75.5 66.6 8.0 27 28 A Q H X S+ 0 0 55 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.911 109.5 50.0 -56.6 -45.8 75.5 67.9 11.6 28 29 A Y H X S+ 0 0 92 -4,-2.4 4,-1.5 2,-0.2 -1,-0.2 0.890 112.4 47.6 -60.5 -41.2 79.3 68.4 11.4 29 30 A S H >X S+ 0 0 0 -4,-1.9 3,-0.8 2,-0.2 4,-0.7 0.978 111.8 48.4 -66.0 -54.9 78.9 70.3 8.1 30 31 A L H ><>S+ 0 0 0 -4,-3.2 5,-2.5 1,-0.3 3,-1.4 0.889 109.0 55.8 -50.8 -43.5 76.1 72.5 9.3 31 32 A N H ><5S+ 0 0 84 -4,-2.7 3,-2.6 1,-0.3 -1,-0.3 0.874 95.4 64.9 -56.5 -38.7 78.2 73.3 12.4 32 33 A S H <<5S+ 0 0 58 -4,-1.5 -1,-0.3 -3,-0.8 -2,-0.2 0.745 107.4 42.9 -58.8 -23.4 81.1 74.4 10.2 33 34 A F T <<5S- 0 0 49 -3,-1.4 -1,-0.3 -4,-0.7 -2,-0.2 0.190 127.0-100.4-105.8 13.7 78.7 77.3 9.1 34 35 A G T < 5S+ 0 0 63 -3,-2.6 2,-0.6 1,-0.2 -3,-0.2 0.730 76.7 139.7 76.2 24.3 77.5 77.9 12.6 35 36 A I < - 0 0 48 -5,-2.5 2,-0.5 -6,-0.2 -1,-0.2 -0.904 38.1-155.3-104.3 121.1 74.2 76.0 12.3 36 37 A K + 0 0 185 -2,-0.6 2,-0.3 -5,-0.1 -9,-0.0 -0.831 21.5 165.9 -97.1 129.5 73.2 73.9 15.4 37 38 A E - 0 0 53 -2,-0.5 2,-0.3 -10,-0.1 -6,-0.1 -0.999 35.7-122.4-144.8 145.8 70.9 70.9 14.8 38 39 A D > - 0 0 77 -2,-0.3 3,-1.0 1,-0.1 4,-0.2 -0.627 29.3-123.7 -80.8 145.1 69.7 67.9 16.7 39 40 A L G >> S+ 0 0 42 -2,-0.3 3,-1.7 1,-0.2 4,-0.6 0.821 108.7 65.0 -60.1 -33.2 70.4 64.6 14.9 40 41 A E G >4 S+ 0 0 123 1,-0.3 3,-0.7 2,-0.2 4,-0.3 0.847 99.1 53.5 -57.8 -34.2 66.7 63.6 15.0 41 42 A N G <4 S+ 0 0 76 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.466 104.3 56.2 -80.9 -4.3 65.9 66.6 12.8 42 43 A L G X4 S+ 0 0 0 -3,-1.7 3,-2.1 -4,-0.2 -1,-0.2 0.476 77.9 91.4-103.6 -6.8 68.5 65.4 10.2 43 44 A D G X< S+ 0 0 52 -3,-0.7 3,-1.8 -4,-0.6 -2,-0.1 0.846 78.0 64.7 -55.8 -35.4 67.0 61.9 9.7 44 45 A Q G 3 S+ 0 0 118 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.567 91.7 64.9 -66.5 -7.8 64.9 63.3 6.8 45 46 A F G < S+ 0 0 12 -3,-2.1 2,-0.8 2,-0.1 -1,-0.3 0.335 72.2 105.4 -99.6 5.9 68.1 64.0 4.9 46 47 A I S < S+ 0 0 23 -3,-1.8 -27,-0.0 1,-0.2 -3,-0.0 -0.790 87.1 21.4 -82.1 110.2 68.9 60.3 4.6 47 48 A G S S+ 0 0 48 -2,-0.8 -1,-0.2 1,-0.4 -2,-0.1 -0.448 99.5 86.5 130.2 -62.8 68.0 59.6 0.9 48 49 A P S S- 0 0 50 0, 0.0 -1,-0.4 0, 0.0 5,-0.1 -0.318 88.9 -87.4 -75.0 157.8 68.0 62.8 -1.1 49 50 A P >> - 0 0 49 0, 0.0 4,-1.6 0, 0.0 3,-0.7 -0.292 34.4-120.0 -58.2 144.2 71.2 64.2 -2.7 50 51 A L H 3> S+ 0 0 34 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.838 112.8 64.1 -53.2 -33.8 73.2 66.5 -0.3 51 52 A H H 3> S+ 0 0 85 1,-0.2 4,-3.2 2,-0.2 5,-0.5 0.923 101.8 48.5 -56.5 -46.7 72.7 69.3 -2.9 52 53 A D H <>>S+ 0 0 57 -3,-0.7 4,-2.1 3,-0.2 5,-1.1 0.921 112.6 49.3 -60.7 -44.7 68.9 69.2 -2.3 53 54 A T H X>S+ 0 0 3 -4,-1.6 5,-2.0 3,-0.2 4,-1.1 0.969 119.9 34.0 -60.8 -55.8 69.4 69.3 1.5 54 55 A F H <5S+ 0 0 0 -4,-2.9 6,-2.7 3,-0.2 -2,-0.2 0.888 129.4 36.3 -69.5 -36.5 71.8 72.2 1.5 55 56 A K H <5S+ 0 0 101 -4,-3.2 4,-0.3 -5,-0.3 -3,-0.2 0.945 127.4 30.8 -84.0 -50.6 70.2 74.1 -1.4 56 57 A E H <5S+ 0 0 128 -4,-2.1 -3,-0.2 -5,-0.5 -2,-0.1 0.842 133.1 27.9 -80.3 -34.3 66.5 73.4 -1.0 57 58 A Y T < - 0 0 132 -2,-0.3 4,-3.1 1,-0.1 5,-0.3 -0.277 36.9 -97.1 -66.3 157.1 74.3 79.3 -2.5 62 63 A D H > S+ 0 0 97 1,-0.2 4,-0.8 2,-0.2 -1,-0.1 0.779 126.3 44.8 -46.0 -34.6 75.9 76.9 -5.1 63 64 A K H > S+ 0 0 163 2,-0.2 4,-1.6 1,-0.2 3,-0.4 0.917 115.6 44.3 -79.1 -44.5 79.4 77.8 -3.8 64 65 A K H > S+ 0 0 70 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.804 108.9 61.2 -66.8 -29.7 78.5 77.5 -0.1 65 66 A A H X S+ 0 0 2 -4,-3.1 4,-1.4 2,-0.2 -1,-0.2 0.822 103.9 47.4 -66.6 -34.4 76.6 74.3 -1.0 66 67 A K H X S+ 0 0 151 -4,-0.8 4,-2.4 -3,-0.4 -1,-0.2 0.867 109.1 53.2 -75.5 -37.0 79.8 72.7 -2.2 67 68 A E H X S+ 0 0 121 -4,-1.6 4,-2.1 1,-0.2 -2,-0.2 0.889 108.6 51.6 -61.5 -38.6 81.7 73.7 0.9 68 69 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.880 109.7 48.6 -64.7 -40.3 79.0 72.0 2.9 69 70 A V H X S+ 0 0 28 -4,-1.4 4,-2.6 2,-0.2 -2,-0.2 0.893 109.4 53.1 -66.9 -39.6 79.3 68.8 0.9 70 71 A E H X S+ 0 0 100 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.916 109.8 47.6 -62.7 -42.3 83.1 68.9 1.4 71 72 A K H X S+ 0 0 69 -4,-2.1 4,-2.2 2,-0.2 5,-0.2 0.893 110.9 52.0 -65.9 -40.7 82.7 69.2 5.2 72 73 A Y H X S+ 0 0 29 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.953 111.2 47.2 -56.1 -51.8 80.2 66.3 5.1 73 74 A R H X S+ 0 0 134 -4,-2.6 4,-2.8 1,-0.2 5,-0.3 0.868 108.0 56.3 -60.3 -39.1 82.6 64.1 3.2 74 75 A E H X S+ 0 0 85 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.947 113.1 39.7 -58.2 -51.2 85.5 65.0 5.5 75 76 A Y H X>S+ 0 0 26 -4,-2.2 4,-3.0 1,-0.2 5,-2.4 0.877 115.2 53.1 -68.1 -37.0 83.5 63.8 8.6 76 77 A F H <>S+ 0 0 9 -4,-2.7 5,-3.0 3,-0.2 6,-0.2 0.939 110.1 45.7 -66.9 -44.3 82.1 60.8 6.7 77 78 A A H <5S+ 0 0 67 -4,-2.8 -1,-0.2 3,-0.2 -2,-0.2 0.855 119.7 42.9 -65.1 -33.9 85.5 59.5 5.5 78 79 A D H <5S- 0 0 107 -4,-1.6 -2,-0.2 -5,-0.3 -1,-0.2 0.927 143.4 -19.6 -79.0 -48.3 87.0 60.0 9.0 79 80 A K T ><5S+ 0 0 104 -4,-3.0 3,-1.2 -5,-0.2 4,-0.4 0.610 118.5 76.0-134.7 -32.2 84.2 58.7 11.3 80 81 A G G > - 0 0 32 -72,-2.0 3,-2.0 -2,-0.2 4,-0.5 -0.420 45.7 -94.0 -67.1 139.1 69.9 45.1 11.2 88 89 A E T 3 S+ 0 0 145 1,-0.2 119,-0.2 2,-0.1 120,-0.1 -0.290 107.5 8.8 -55.0 133.1 68.9 42.7 14.0 89 90 A N T 3> S+ 0 0 69 118,-0.1 4,-2.0 -3,-0.1 -1,-0.2 0.301 93.1 113.3 78.5 -1.5 69.1 39.1 12.8 90 91 A M H <> S+ 0 0 0 -3,-2.0 4,-2.8 2,-0.2 5,-0.3 0.935 73.3 53.9 -67.2 -42.3 70.7 39.8 9.5 91 92 A K H > S+ 0 0 62 -4,-0.5 4,-2.5 1,-0.2 -1,-0.2 0.936 109.5 49.9 -58.1 -45.3 74.0 38.1 10.3 92 93 A E H > S+ 0 0 78 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.910 111.3 47.0 -57.2 -45.8 72.0 34.9 11.2 93 94 A I H X S+ 0 0 1 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.919 111.6 50.6 -69.3 -38.1 70.0 34.9 8.0 94 95 A L H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.931 111.4 49.1 -60.6 -44.5 73.1 35.5 5.8 95 96 A E H X S+ 0 0 76 -4,-2.5 4,-2.5 -5,-0.3 -2,-0.2 0.909 111.7 50.0 -59.9 -42.5 74.9 32.6 7.7 96 97 A M H X S+ 0 0 71 -4,-2.4 4,-0.9 1,-0.2 -2,-0.2 0.912 112.8 45.4 -63.7 -44.5 71.8 30.4 7.0 97 98 A L H <>S+ 0 0 1 -4,-2.6 5,-2.1 2,-0.2 3,-0.5 0.922 114.2 48.8 -63.7 -47.8 71.7 31.3 3.3 98 99 A Y H ><5S+ 0 0 123 -4,-2.6 3,-1.8 1,-0.2 -2,-0.2 0.900 108.3 53.1 -59.7 -43.1 75.4 30.8 2.9 99 100 A K H 3<5S+ 0 0 179 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.708 104.0 58.0 -68.9 -19.3 75.4 27.4 4.7 100 101 A N T 3<5S- 0 0 94 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.386 122.8-107.2 -88.7 4.0 72.6 26.3 2.3 101 102 A G T < 5 + 0 0 61 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.560 65.8 152.5 86.3 8.4 75.0 27.0 -0.6 102 103 A K < - 0 0 13 -5,-2.1 2,-0.6 1,-0.1 -1,-0.3 -0.431 46.4-124.8 -73.3 146.3 73.3 30.2 -2.0 103 104 A I E -a 6 0A 63 -98,-2.6 -96,-3.1 -2,-0.1 2,-0.4 -0.846 29.1-160.3 -90.0 123.7 75.5 32.7 -3.8 104 105 A L E +a 7 0A 1 -2,-0.6 25,-2.5 23,-0.5 26,-0.7 -0.904 12.4 177.5-111.8 133.1 75.0 36.1 -2.1 105 106 A L E -ac 8 130A 0 -98,-2.6 -96,-2.5 -2,-0.4 2,-0.5 -0.947 23.5-136.5-131.5 154.5 75.9 39.3 -3.8 106 107 A V E +ac 9 131A 0 24,-2.0 26,-2.3 -2,-0.3 2,-0.4 -0.957 19.8 177.3-111.6 129.1 75.7 43.0 -3.0 107 108 A A E + c 0 132A 0 -98,-2.2 2,-0.3 -2,-0.5 26,-0.2 -0.955 22.5 151.5-130.3 110.5 74.4 45.4 -5.6 108 109 A T E - 0 0 3 24,-2.5 33,-0.1 -2,-0.4 4,-0.1 -0.920 55.0-135.3-141.8 158.1 74.2 49.0 -4.3 109 110 A S E S+ 0 0 25 -2,-0.3 32,-0.4 24,-0.2 24,-0.1 0.561 81.3 102.0 -86.1 -14.6 74.4 52.6 -5.3 110 111 A K E S- 0 0 22 1,-0.1 24,-2.0 22,-0.1 -2,-0.2 -0.373 95.0 -85.8 -65.0 147.0 76.7 53.3 -2.3 111 112 A P E > - c 0 134A 26 0, 0.0 4,-2.2 0, 0.0 3,-0.5 -0.330 35.5-125.8 -56.8 137.4 80.4 53.5 -3.3 112 113 A T H > S+ 0 0 33 22,-2.9 4,-3.0 1,-0.2 5,-0.3 0.885 108.6 56.7 -50.5 -45.7 81.9 50.1 -3.4 113 114 A V H > S+ 0 0 60 21,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.884 109.9 45.2 -57.5 -41.3 84.7 51.1 -1.0 114 115 A F H > S+ 0 0 44 -3,-0.5 4,-2.7 2,-0.2 -1,-0.2 0.922 112.6 50.4 -67.5 -44.8 82.2 52.1 1.6 115 116 A A H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.934 114.2 44.7 -58.2 -47.5 80.0 48.9 1.1 116 117 A E H X S+ 0 0 78 -4,-3.0 4,-2.5 2,-0.2 -1,-0.2 0.915 112.4 52.1 -65.0 -41.1 83.1 46.7 1.4 117 118 A T H X S+ 0 0 46 -4,-2.2 4,-2.4 -5,-0.3 -2,-0.2 0.927 113.2 44.8 -59.4 -47.1 84.4 48.7 4.5 118 119 A I H X S+ 0 0 1 -4,-2.7 4,-1.5 2,-0.2 -2,-0.2 0.896 112.9 48.7 -66.4 -41.6 81.0 48.3 6.2 119 120 A L H <>S+ 0 0 0 -4,-2.5 5,-2.6 -5,-0.2 6,-1.2 0.905 113.0 49.1 -69.5 -36.3 80.5 44.6 5.4 120 121 A R H ><5S+ 0 0 171 -4,-2.5 3,-1.6 -5,-0.2 -2,-0.2 0.909 106.3 57.3 -63.6 -43.0 84.1 44.0 6.7 121 122 A Y H 3<5S+ 0 0 136 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.824 111.5 42.2 -56.9 -36.2 83.3 46.0 9.9 122 123 A F T 3<5S- 0 0 38 -4,-1.5 -1,-0.3 -3,-0.1 -2,-0.2 0.301 111.4-120.4 -94.4 6.0 80.4 43.7 10.7 123 124 A D T < 5S+ 0 0 73 -3,-1.6 -3,-0.2 -4,-0.1 -2,-0.1 0.815 86.3 109.3 58.3 35.0 82.3 40.5 9.7 124 125 A I > < + 0 0 0 -5,-2.6 3,-1.7 -6,-0.2 4,-0.3 0.453 43.5 92.7-116.5 -3.7 79.7 39.7 7.1 125 126 A D G > S+ 0 0 43 -6,-1.2 3,-2.0 1,-0.3 -5,-0.1 0.878 77.2 69.2 -51.8 -41.1 81.9 40.4 3.9 126 127 A R G 3 S+ 0 0 146 1,-0.3 -1,-0.3 -7,-0.2 -2,-0.1 0.665 91.6 58.0 -54.6 -22.3 82.9 36.7 4.1 127 128 A Y G < S+ 0 0 24 -3,-1.7 -23,-0.5 -24,-0.0 2,-0.5 0.593 92.7 80.4 -88.0 -10.0 79.3 35.6 3.0 128 129 A F < - 0 0 15 -3,-2.0 -23,-0.2 -4,-0.3 3,-0.1 -0.848 58.4-161.5-105.2 130.8 79.3 37.5 -0.3 129 130 A K S S+ 0 0 122 -25,-2.5 2,-0.3 -2,-0.5 -24,-0.2 0.918 82.2 10.0 -70.0 -47.2 80.9 36.3 -3.5 130 131 A Y E -c 105 0A 80 -26,-0.7 -24,-2.0 2,-0.0 2,-0.4 -0.981 61.2-160.2-136.4 148.1 80.9 39.8 -5.1 131 132 A I E -c 106 0A 21 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.997 15.2-177.3-131.3 120.0 80.2 43.3 -3.8 132 133 A A E +c 107 0A 4 -26,-2.3 -24,-2.5 -2,-0.4 2,-0.2 -0.982 15.3 141.6-128.6 119.9 79.4 46.0 -6.4 133 134 A G E - 0 0 12 -2,-0.4 -24,-0.2 -26,-0.2 2,-0.1 -0.471 50.5 -68.1-128.5-159.1 78.7 49.6 -5.7 134 135 A S E -c 111 0A 6 -24,-2.0 -22,-2.9 -2,-0.2 -21,-0.4 -0.401 53.7 -91.6 -92.7 173.9 79.5 52.9 -7.3 135 136 A N > - 0 0 124 4,-0.5 3,-0.9 -24,-0.2 -1,-0.1 -0.610 43.8-104.1 -85.4 146.4 82.9 54.6 -7.7 136 137 A L T 3 S+ 0 0 88 1,-0.3 3,-0.1 -2,-0.2 -1,-0.1 -0.433 107.4 6.4 -63.2 147.6 84.0 57.1 -5.1 137 138 A D T 3 S+ 0 0 134 1,-0.2 -1,-0.3 -2,-0.1 2,-0.2 0.911 115.7 112.4 39.0 52.5 83.7 60.7 -6.3 138 139 A G S < S- 0 0 46 -3,-0.9 2,-0.3 3,-0.0 -1,-0.2 -0.754 79.6 -66.3-135.7-176.8 81.9 59.3 -9.4 139 140 A T - 0 0 126 -2,-0.2 -4,-0.5 -3,-0.1 2,-0.3 -0.586 59.4-102.8 -76.4 137.9 78.4 59.3 -10.8 140 141 A R - 0 0 154 -2,-0.3 2,-0.2 -6,-0.1 -1,-0.1 -0.469 42.5-126.8 -61.4 122.4 75.8 57.4 -8.7 141 142 A V - 0 0 31 -32,-0.4 -7,-0.1 -2,-0.3 -1,-0.1 -0.560 18.5-119.0 -78.4 137.2 75.4 54.1 -10.5 142 143 A N > - 0 0 97 -2,-0.2 4,-1.6 1,-0.1 5,-0.2 -0.325 21.9-118.2 -67.6 156.3 71.8 53.1 -11.4 143 144 A K H > S+ 0 0 26 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.916 110.0 54.4 -68.2 -45.4 70.5 49.9 -9.9 144 145 A N H > S+ 0 0 43 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.890 109.1 52.3 -57.1 -34.7 69.9 47.9 -13.1 145 146 A E H > S+ 0 0 107 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.900 111.7 42.3 -69.8 -41.8 73.5 48.6 -14.1 146 147 A V H X S+ 0 0 5 -4,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.879 114.5 52.3 -75.0 -34.8 75.0 47.3 -10.8 147 148 A I H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 5,-0.2 0.954 112.1 45.8 -61.9 -49.3 72.6 44.3 -10.8 148 149 A Q H X S+ 0 0 62 -4,-2.6 4,-2.4 -5,-0.3 -2,-0.2 0.911 110.7 54.2 -60.9 -43.2 73.6 43.4 -14.3 149 150 A Y H X S+ 0 0 135 -4,-2.0 4,-1.4 1,-0.2 -1,-0.2 0.932 110.5 45.0 -56.5 -46.1 77.3 43.8 -13.5 150 151 A V H X S+ 0 0 0 -4,-2.2 4,-0.8 1,-0.2 -1,-0.2 0.887 112.9 49.8 -73.9 -35.1 77.2 41.5 -10.6 151 152 A L H >X>S+ 0 0 3 -4,-2.3 5,-1.4 1,-0.2 3,-0.6 0.871 106.2 57.1 -65.6 -37.1 75.2 38.8 -12.4 152 153 A D H ><5S+ 0 0 92 -4,-2.4 3,-1.0 1,-0.2 -1,-0.2 0.873 101.7 56.4 -63.1 -33.0 77.6 39.0 -15.3 153 154 A L H 3<5S+ 0 0 58 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.777 107.3 49.2 -66.8 -26.5 80.5 38.1 -12.9 154 155 A C H <<5S- 0 0 26 -4,-0.8 -1,-0.3 -3,-0.6 -2,-0.2 0.483 106.0-130.4 -90.2 -5.5 78.6 35.0 -11.9 155 156 A N T <<5 - 0 0 143 -3,-1.0 2,-0.2 -4,-0.5 -3,-0.2 0.945 37.8-167.3 53.2 53.8 78.1 34.0 -15.5 156 157 A V < + 0 0 39 -5,-1.4 -1,-0.2 1,-0.2 3,-0.1 -0.549 29.2 164.6 -77.9 138.0 74.4 33.4 -14.9 157 158 A K + 0 0 191 -2,-0.2 2,-1.6 1,-0.1 -1,-0.2 0.695 68.4 58.9-111.0 -52.7 72.1 31.7 -17.4 158 159 A D > + 0 0 72 1,-0.2 3,-1.9 2,-0.1 -1,-0.1 -0.609 57.5 175.8 -86.1 87.3 68.9 30.8 -15.4 159 160 A K G > + 0 0 82 -2,-1.6 3,-1.7 1,-0.3 22,-0.3 0.681 69.6 78.6 -64.1 -15.0 67.8 34.2 -14.3 160 161 A D G 3 S+ 0 0 103 1,-0.3 -1,-0.3 -3,-0.1 21,-0.1 0.738 89.6 54.5 -66.0 -18.5 64.7 32.5 -12.8 161 162 A K G < S+ 0 0 56 -3,-1.9 -155,-2.1 -157,-0.1 -156,-2.0 0.190 93.8 95.5 -97.8 17.3 66.8 31.4 -9.8 162 163 A V E < +b 6 0A 0 -3,-1.7 19,-1.2 -158,-0.2 2,-0.3 -0.875 48.9 178.6-111.5 140.4 67.9 35.0 -9.1 163 164 A I E -bd 7 181A 0 -157,-1.9 -155,-3.1 -2,-0.4 2,-0.4 -1.000 17.9-145.9-143.6 140.5 66.3 37.4 -6.6 164 165 A M E -bd 8 182A 0 17,-2.2 19,-2.8 -2,-0.3 2,-0.5 -0.909 11.3-161.0-105.0 134.3 67.0 41.0 -5.5 165 166 A V E +bd 9 183A 0 -157,-2.8 -155,-2.2 -2,-0.4 2,-0.3 -0.947 28.0 138.6-117.2 126.9 66.4 42.2 -1.9 166 167 A G E - d 0 184A 0 17,-2.4 19,-2.5 -2,-0.5 -153,-0.1 -0.986 51.7-130.5-162.4 167.1 66.0 45.9 -1.2 167 168 A D S S+ 0 0 5 -155,-0.3 23,-0.6 -2,-0.3 2,-0.3 0.336 82.4 62.2-108.1 5.7 64.2 48.6 0.8 168 169 A R S >> S- 0 0 59 21,-0.1 4,-1.3 1,-0.1 3,-1.2 -0.917 83.1-114.9-131.4 157.7 63.4 51.1 -2.0 169 170 A K H 3> S+ 0 0 77 -2,-0.3 4,-3.3 1,-0.2 5,-0.3 0.840 112.9 67.5 -52.2 -32.8 61.5 51.3 -5.2 170 171 A Y H 3> S+ 0 0 111 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.828 99.0 49.7 -60.7 -35.7 64.9 51.7 -7.0 171 172 A D H <> S+ 0 0 0 -3,-1.2 4,-2.2 2,-0.2 -1,-0.2 0.878 114.1 44.5 -67.6 -40.6 65.8 48.1 -6.1 172 173 A I H X S+ 0 0 0 -4,-1.3 4,-2.5 2,-0.2 -2,-0.2 0.918 113.2 49.6 -72.8 -42.9 62.5 46.8 -7.4 173 174 A I H X S+ 0 0 70 -4,-3.3 4,-2.2 2,-0.2 -2,-0.2 0.914 112.0 50.7 -60.3 -41.8 62.6 48.9 -10.6 174 175 A G H X S+ 0 0 2 -4,-1.9 4,-1.5 -5,-0.3 -2,-0.2 0.949 110.0 49.1 -60.7 -48.1 66.2 47.6 -11.1 175 176 A A H X>S+ 0 0 0 -4,-2.2 5,-2.4 1,-0.2 4,-1.6 0.902 110.7 50.2 -58.7 -44.4 65.1 44.0 -10.6 176 177 A K H <5S+ 0 0 101 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.881 106.6 54.4 -65.9 -35.7 62.3 44.4 -13.1 177 178 A K H <5S+ 0 0 141 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.846 113.8 42.6 -65.1 -31.9 64.5 46.0 -15.8 178 179 A I H <5S- 0 0 13 -4,-1.5 -1,-0.2 -3,-0.2 -2,-0.2 0.692 115.3-116.4 -87.3 -21.7 66.8 42.9 -15.5 179 180 A G T <5 + 0 0 50 -4,-1.6 2,-0.3 1,-0.3 -3,-0.2 0.827 69.0 127.0 88.0 34.9 64.0 40.4 -15.4 180 181 A I < - 0 0 8 -5,-2.4 -1,-0.3 -6,-0.1 -17,-0.2 -0.866 60.2-101.5-120.5 158.5 64.5 39.0 -11.9 181 182 A D E -d 163 0A 39 -19,-1.2 -17,-2.2 -22,-0.3 2,-0.3 -0.162 38.1-152.1 -68.8 166.8 62.2 38.5 -8.9 182 183 A S E -d 164 0A 0 -19,-0.2 20,-2.0 17,-0.1 19,-0.5 -0.999 20.2-151.7-148.2 149.9 62.3 40.8 -5.9 183 184 A I E -de 165 202A 0 -19,-2.8 -17,-2.4 -2,-0.3 2,-0.6 -0.990 17.7-157.7-117.5 119.0 61.7 41.1 -2.2 184 185 A G E -de 166 203A 0 18,-3.0 20,-2.4 -2,-0.5 2,-0.3 -0.894 13.1-152.7 -95.4 122.0 60.8 44.6 -1.0 185 186 A V E - e 0 204A 0 -19,-2.5 5,-0.3 -2,-0.6 3,-0.2 -0.726 14.0-160.1 -97.5 150.5 61.5 45.1 2.7 186 187 A L S S+ 0 0 29 18,-2.3 19,-0.2 -2,-0.3 6,-0.1 0.435 78.2 78.3-106.2 -2.9 59.6 47.5 5.0 187 188 A Y S S+ 0 0 44 17,-0.3 -1,-0.1 -174,-0.1 -174,-0.1 0.457 92.1 57.4 -87.7 -0.5 62.2 47.8 7.8 188 189 A G S S- 0 0 21 2,-0.2 -175,-0.1 -3,-0.2 -174,-0.1 0.260 113.3 -58.0-101.5-137.4 64.4 50.2 5.9 189 190 A Y S S+ 0 0 64 -177,-0.2 2,-0.4 2,-0.1 -21,-0.1 0.498 100.7 91.4 -97.6 -4.3 63.8 53.6 4.3 190 191 A G - 0 0 6 -23,-0.6 -2,-0.2 -5,-0.3 2,-0.1 -0.776 69.4-134.4 -93.5 133.7 61.0 52.7 1.9 191 192 A S > - 0 0 57 -2,-0.4 4,-2.9 1,-0.1 5,-0.2 -0.376 24.0-111.8 -75.8 160.9 57.4 53.1 3.0 192 193 A F H > S+ 0 0 126 1,-0.2 4,-3.1 2,-0.2 5,-0.4 0.907 120.8 57.1 -56.4 -39.9 54.7 50.5 2.4 193 194 A E H > S+ 0 0 128 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.949 111.7 40.9 -55.8 -50.8 53.2 53.0 0.0 194 195 A E H > S+ 0 0 35 2,-0.2 4,-1.1 1,-0.2 -2,-0.2 0.929 119.0 43.9 -63.6 -49.9 56.4 53.1 -2.0 195 196 A I H >X S+ 0 0 0 -4,-2.9 3,-0.9 2,-0.2 4,-0.6 0.950 114.2 48.6 -64.9 -48.3 57.2 49.4 -1.9 196 197 A S H >< S+ 0 0 38 -4,-3.1 3,-1.0 1,-0.3 -1,-0.2 0.881 109.5 53.3 -61.8 -38.1 53.6 48.2 -2.6 197 198 A E H 3< S+ 0 0 135 -4,-1.9 -1,-0.3 -5,-0.4 -2,-0.2 0.751 102.9 57.7 -69.0 -23.5 53.3 50.6 -5.5 198 199 A S H << S- 0 0 19 -4,-1.1 -1,-0.2 -3,-0.9 -2,-0.2 0.575 102.2-139.7 -79.8 -13.5 56.5 49.2 -7.1 199 200 A E << - 0 0 140 -3,-1.0 -3,-0.1 -4,-0.6 -2,-0.1 0.911 25.6-171.7 55.8 57.3 54.9 45.7 -7.1 200 201 A P - 0 0 19 0, 0.0 -17,-0.1 0, 0.0 3,-0.1 -0.179 37.8-107.4 -69.0 171.2 57.8 43.5 -6.0 201 202 A T S S+ 0 0 62 -19,-0.5 2,-0.3 1,-0.2 -18,-0.2 0.895 101.3 8.2 -66.3 -38.6 57.5 39.7 -6.1 202 203 A Y E -e 183 0A 67 -20,-2.0 -18,-3.0 2,-0.0 2,-0.4 -0.976 63.5-149.2-142.3 153.2 57.3 39.7 -2.3 203 204 A I E -e 184 0A 72 -2,-0.3 2,-0.4 -20,-0.2 -18,-0.2 -0.988 16.1-172.3-122.3 133.0 57.0 42.1 0.6 204 205 A V E -e 185 0A 7 -20,-2.4 -18,-2.3 -2,-0.4 -17,-0.3 -0.974 20.1-158.8-126.6 142.5 58.5 41.5 4.1 205 206 A E S S+ 0 0 126 -2,-0.4 2,-0.3 -20,-0.2 -1,-0.1 0.825 76.9 18.8 -81.9 -33.2 58.1 43.5 7.4 206 207 A N S S- 0 0 76 -20,-0.1 3,-0.4 1,-0.1 4,-0.4 -0.840 77.7-105.1-140.8 167.5 61.3 42.2 9.1 207 208 A V S > S+ 0 0 7 -2,-0.3 3,-2.0 -119,-0.2 4,-0.5 0.905 113.2 59.0 -59.2 -47.0 64.6 40.5 8.5 208 209 A E T > S+ 0 0 46 1,-0.3 3,-1.0 2,-0.2 4,-0.5 0.820 95.8 63.8 -56.1 -34.1 63.5 37.1 9.9 209 210 A S T >> S+ 0 0 33 -3,-0.4 4,-0.7 1,-0.2 3,-0.6 0.677 84.3 75.4 -65.2 -19.4 60.7 36.8 7.3 210 211 A I H X> S+ 0 0 0 -3,-2.0 4,-2.4 -4,-0.4 3,-1.1 0.901 89.8 59.8 -57.2 -39.0 63.4 36.8 4.5 211 212 A K H <> S+ 0 0 58 -3,-1.0 4,-2.3 -4,-0.5 -1,-0.2 0.805 96.9 59.1 -54.8 -39.3 64.1 33.1 5.5 212 213 A D H <4 S+ 0 0 105 -3,-0.6 -1,-0.3 -4,-0.5 -2,-0.2 0.757 113.3 37.4 -67.4 -25.3 60.5 32.1 4.8 213 214 A I H << S+ 0 0 24 -3,-1.1 -2,-0.2 -4,-0.7 -1,-0.2 0.821 124.3 37.2 -93.0 -39.6 60.9 33.2 1.1 214 215 A L H < 0 0 4 -4,-2.4 -210,-0.2 1,-0.2 -3,-0.2 0.738 360.0 360.0 -90.2 -25.4 64.4 32.1 0.4 215 216 A L < 0 0 84 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.1 -0.337 360.0 360.0-118.4 360.0 64.6 28.9 2.4