==== 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 HYDROLASE 12-FEB-03 1O1Z . COMPND 2 MOLECULE: GLYCEROPHOSPHODIESTER PHOSPHODIESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 226 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11115.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 74.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 16.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 4.4 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 0.4 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 . 20 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 61 27.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.3 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 1 0 1 4 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 3 2 1 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 PARALLEL BRIDGES PER LADDER . 1 1 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 . 1 0 0 0 0 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 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 H 0 0 207 0, 0.0 2,-0.3 0, 0.0 225,-0.1 0.000 360.0 360.0 360.0 136.8 4.3 -9.0 -10.3 2 -2 A H - 0 0 75 224,-0.4 2,-0.1 1,-0.0 3,-0.1 -0.841 360.0 -93.9-135.6 166.2 7.6 -7.1 -10.1 3 -1 A H - 0 0 78 -2,-0.3 2,-0.2 1,-0.1 -1,-0.0 -0.380 60.6 -80.7 -76.6 161.6 11.3 -7.5 -9.4 4 0 A H - 0 0 96 -2,-0.1 2,-0.4 1,-0.0 -1,-0.1 -0.407 42.5-166.2 -77.2 139.5 12.6 -6.9 -5.9 5 1 A V - 0 0 4 -2,-0.2 2,-0.3 -3,-0.1 208,-0.3 -0.979 23.9-121.1-124.6 130.9 13.2 -3.3 -4.7 6 2 A I E -a 213 0A 32 206,-2.7 208,-2.8 -2,-0.4 2,-0.6 -0.583 27.4-151.6 -68.8 127.2 15.1 -2.4 -1.5 7 3 A V E -a 214 0A 6 -2,-0.3 27,-2.2 206,-0.2 28,-1.1 -0.924 14.3-175.4-107.7 119.0 12.8 -0.4 0.8 8 4 A L E -ab 215 35A 0 206,-2.8 208,-2.4 -2,-0.6 2,-0.6 -0.949 25.9-125.5-113.6 133.8 14.5 2.1 3.2 9 5 A G E > -ab 216 36A 0 26,-2.1 28,-2.6 -2,-0.4 3,-2.1 -0.669 25.4-127.7 -78.6 117.2 12.7 4.0 5.8 10 6 A H E 3> S- b 0 37A 23 206,-2.7 4,-0.6 -2,-0.6 28,-0.1 -0.542 94.3 -14.4 -68.9 108.6 13.4 7.8 5.3 11 7 A R T 34 S- 0 0 36 26,-1.6 9,-2.5 -2,-0.6 10,-0.4 0.831 131.4 -67.3 59.4 34.7 14.6 8.9 8.8 12 8 A G T <4 S- 0 0 0 -3,-2.1 2,-1.9 25,-0.6 13,-0.2 -0.568 102.7 -22.8 81.7-155.6 13.1 5.6 9.9 13 9 A Y T >> S+ 0 0 6 11,-2.0 4,-1.8 -2,-0.2 3,-1.2 -0.555 81.6 164.3 -84.9 73.2 9.3 4.9 9.7 14 10 A S T 3< + 0 0 29 -2,-1.9 5,-0.3 -4,-0.6 -1,-0.2 0.603 58.0 69.4 -80.2 -13.4 8.9 8.7 9.8 15 11 A A T 34 S+ 0 0 48 202,-1.6 -1,-0.3 -3,-0.2 203,-0.1 0.755 119.8 20.1 -67.1 -26.6 5.2 8.8 8.6 16 12 A K T <4 S+ 0 0 123 -3,-1.2 2,-0.3 201,-0.3 -2,-0.2 0.605 126.8 41.7-117.4 -20.2 4.2 7.2 11.9 17 13 A Y S < S- 0 0 67 -4,-1.8 -1,-0.2 7,-0.1 2,-0.1 -0.920 98.2 -77.2-133.3 156.5 7.1 7.9 14.4 18 14 A L > - 0 0 59 -2,-0.3 3,-1.4 1,-0.1 6,-0.5 -0.300 61.3-103.2 -62.1 125.2 9.3 10.8 15.1 19 15 A E T 3 S+ 0 0 28 -5,-0.3 -7,-0.2 1,-0.2 -8,-0.1 -0.049 95.4 7.8 -50.8 140.9 11.9 11.1 12.4 20 16 A N T 3 S+ 0 0 8 -9,-2.5 63,-0.4 1,-0.2 -1,-0.2 0.633 95.6 127.1 65.1 18.7 15.5 10.0 13.0 21 17 A T S <> S- 0 0 13 -3,-1.4 4,-2.4 -10,-0.4 -1,-0.2 -0.680 73.2-113.6 -99.6 161.5 14.7 8.5 16.5 22 18 A L H > S+ 0 0 42 59,-0.4 4,-2.9 -2,-0.2 5,-0.2 0.898 119.0 54.9 -59.6 -40.2 15.6 5.0 17.6 23 19 A E H > S+ 0 0 100 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.941 107.4 49.0 -57.3 -47.6 11.9 4.2 17.7 24 20 A A H > S+ 0 0 0 -6,-0.5 -11,-2.0 1,-0.2 4,-1.7 0.912 113.9 46.1 -61.3 -41.1 11.4 5.3 14.1 25 21 A F H X S+ 0 0 0 -4,-2.4 4,-1.8 -13,-0.2 -2,-0.2 0.948 114.1 47.1 -67.2 -46.0 14.3 3.1 12.9 26 22 A M H X S+ 0 0 67 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.900 111.3 52.1 -62.1 -40.7 13.3 0.1 14.9 27 23 A K H X S+ 0 0 63 -4,-2.7 4,-1.6 -5,-0.2 -1,-0.2 0.829 105.5 55.0 -67.1 -32.1 9.7 0.4 13.7 28 24 A A H <>S+ 0 0 0 -4,-1.7 5,-2.3 -5,-0.2 4,-0.2 0.929 110.9 45.1 -63.7 -44.3 10.8 0.5 10.1 29 25 A I H ><5S+ 0 0 39 -4,-1.8 3,-1.5 1,-0.2 -2,-0.2 0.918 111.2 52.5 -67.3 -39.9 12.7 -2.7 10.5 30 26 A E H 3<5S+ 0 0 132 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.833 105.3 56.7 -62.3 -32.8 9.7 -4.3 12.3 31 27 A A T 3<5S- 0 0 24 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.463 128.1 -98.0 -79.0 -4.1 7.5 -3.2 9.4 32 28 A G T < 5 + 0 0 38 -3,-1.5 -3,-0.2 -4,-0.2 -25,-0.2 0.540 66.9 156.8 100.7 11.1 9.7 -5.2 7.0 33 29 A A < - 0 0 1 -5,-2.3 -1,-0.2 -6,-0.1 -25,-0.2 -0.271 47.0-133.1 -62.4 151.1 12.1 -2.5 5.6 34 30 A N S S- 0 0 51 -27,-2.2 63,-2.5 1,-0.2 2,-0.3 0.624 77.2 -49.9 -75.9 -15.7 15.4 -3.6 4.2 35 31 A G E -bc 8 97A 0 -28,-1.1 -26,-2.1 61,-0.3 2,-0.3 -0.976 61.1 -90.2 172.5-161.2 17.0 -0.8 6.2 36 32 A V E -bc 9 98A 0 61,-2.2 63,-2.7 -28,-0.3 2,-0.4 -0.933 15.3-137.4-139.9 155.9 16.8 2.9 7.0 37 33 A E E +bc 10 99A 5 -28,-2.6 -26,-1.6 -2,-0.3 -25,-0.6 -0.935 31.4 169.7-109.9 142.6 18.2 6.2 5.8 38 34 A L E - c 0 100A 0 61,-2.5 63,-3.2 -2,-0.4 2,-0.4 -0.949 28.2-121.0-149.6 168.8 19.4 8.8 8.3 39 35 A D E - c 0 101A 0 -2,-0.3 12,-1.3 61,-0.2 2,-0.4 -0.934 22.7-156.8-120.5 134.5 21.3 12.1 8.6 40 36 A V E +Dc 50 102A 0 61,-2.4 63,-2.1 -2,-0.4 64,-0.5 -0.911 18.6 155.4-122.7 145.2 24.5 12.7 10.5 41 37 A R E -D 49 0A 30 8,-2.3 8,-2.8 -2,-0.4 2,-0.4 -0.865 39.1 -94.4-146.6 172.6 26.1 15.8 12.0 42 38 A L E -D 48 0A 29 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.831 24.4-143.9-102.8 140.1 28.6 16.7 14.8 43 39 A S > - 0 0 4 4,-2.3 3,-1.8 -2,-0.4 24,-0.2 -0.313 40.7 -94.0 -80.1 173.9 27.9 17.7 18.3 44 40 A K T 3 S+ 0 0 147 25,-2.7 26,-0.2 22,-0.8 23,-0.1 0.835 127.9 52.9 -59.5 -38.0 30.0 20.3 20.1 45 41 A D T 3 S- 0 0 77 24,-0.3 -1,-0.3 2,-0.1 25,-0.1 0.215 122.9-105.1 -86.5 13.2 32.1 17.5 21.6 46 42 A G S < S+ 0 0 36 -3,-1.8 2,-0.3 1,-0.3 -2,-0.1 0.697 72.3 141.2 79.7 22.0 32.7 16.0 18.2 47 43 A K - 0 0 116 1,-0.0 -4,-2.3 38,-0.0 2,-0.7 -0.689 58.7-107.6 -97.7 152.1 30.4 13.0 18.4 48 44 A V E -D 42 0A 16 -2,-0.3 37,-2.0 -6,-0.2 38,-0.4 -0.714 42.6-176.2 -85.8 111.8 28.2 11.8 15.5 49 45 A V E -DE 41 84A 2 -8,-2.8 -8,-2.3 -2,-0.7 2,-0.8 -0.788 27.3-121.7-108.6 150.8 24.6 12.7 16.1 50 46 A V E +D 40 0A 3 33,-2.7 33,-0.5 -2,-0.3 2,-0.3 -0.822 56.3 128.8 -97.5 107.6 21.5 11.9 14.0 51 47 A S - 0 0 14 -12,-1.3 52,-0.1 -2,-0.8 -2,-0.1 -0.851 44.3-157.2-159.7 124.5 19.8 15.1 12.9 52 48 A H S S+ 0 0 45 -2,-0.3 2,-0.1 -33,-0.1 -1,-0.1 0.963 84.3 53.5 -63.2 -52.1 18.6 16.3 9.5 53 49 A D S S- 0 0 38 2,-0.2 13,-0.1 1,-0.1 50,-0.0 -0.443 85.0-125.5 -83.4 159.8 18.6 20.0 10.5 54 50 A E S S+ 0 0 68 -2,-0.1 12,-2.5 11,-0.1 13,-0.5 0.545 92.6 33.3 -80.7 -8.6 21.5 21.8 12.0 55 51 A D E S-K 65 0B 25 10,-0.3 10,-0.2 11,-0.1 3,-0.2 -0.820 81.1-113.9-139.1 177.4 19.3 23.0 14.9 56 52 A L E >>S+K 62 0B 4 8,-1.8 6,-1.6 6,-0.5 4,-1.6 0.143 80.6 104.8-100.2 16.7 16.4 21.8 17.1 57 53 A K H >5S+ 0 0 111 4,-0.3 4,-1.6 3,-0.2 -1,-0.2 0.939 76.3 46.1 -68.8 -49.4 13.9 24.4 16.0 58 54 A R H 45S+ 0 0 120 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.885 124.9 27.1 -65.3 -42.7 11.6 22.5 13.7 59 55 A L H 45S+ 0 0 67 3,-0.1 -1,-0.2 1,-0.1 -2,-0.2 0.742 138.2 20.5 -95.6 -27.2 11.0 19.4 15.8 60 56 A F H <5S- 0 0 62 -4,-1.6 -3,-0.2 2,-0.2 -2,-0.2 0.484 92.4-121.8-122.3 -10.5 11.5 20.7 19.4 61 57 A G << + 0 0 64 -4,-1.6 2,-0.5 -5,-0.6 -4,-0.3 0.746 68.0 133.4 73.1 24.3 11.0 24.5 19.1 62 58 A L E -K 56 0B 55 -6,-1.6 2,-1.8 2,-0.1 -6,-0.5 -0.937 56.6-143.3-116.5 128.0 14.5 25.2 20.5 63 59 A D E + 0 0 130 -2,-0.5 2,-0.4 -7,-0.1 -8,-0.0 -0.533 60.1 124.9 -87.8 67.9 16.9 27.6 18.9 64 60 A V E - 0 0 40 -2,-1.8 -8,-1.8 10,-0.0 2,-0.3 -0.996 54.8-137.2-131.6 124.5 19.9 25.5 19.7 65 61 A K E > -K 55 0B 66 -2,-0.4 3,-1.6 -10,-0.2 4,-0.4 -0.620 16.1-129.8 -81.4 141.7 22.4 24.3 17.1 66 62 A I G > S+ 0 0 0 -12,-2.5 3,-1.3 -2,-0.3 -22,-0.8 0.891 109.5 52.0 -52.9 -43.7 23.6 20.7 17.2 67 63 A R G 3 S+ 0 0 79 -13,-0.5 -1,-0.3 1,-0.3 -21,-0.1 0.572 103.3 59.4 -76.8 -6.0 27.2 21.8 17.0 68 64 A D G < S+ 0 0 100 -3,-1.6 2,-0.3 2,-0.1 -1,-0.3 0.440 103.5 57.2 -97.3 -6.7 26.8 24.2 19.9 69 65 A A S < S- 0 0 4 -3,-1.3 -25,-2.7 -4,-0.4 -24,-0.3 -0.951 80.6-119.9-127.3 147.1 25.7 21.5 22.4 70 66 A T > - 0 0 35 -2,-0.3 4,-2.8 -27,-0.2 5,-0.2 -0.348 37.3-104.0 -72.6 163.9 27.3 18.3 23.7 71 67 A V H > S+ 0 0 20 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.939 124.5 50.9 -53.9 -45.5 25.5 15.0 23.1 72 68 A S H > S+ 0 0 71 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.917 110.5 48.7 -58.9 -45.2 24.5 15.0 26.8 73 69 A E H > S+ 0 0 86 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.902 111.1 50.5 -62.1 -41.1 23.1 18.5 26.5 74 70 A L H X S+ 0 0 0 -4,-2.8 4,-1.8 1,-0.2 8,-0.3 0.892 110.5 48.9 -64.0 -42.4 21.2 17.5 23.3 75 71 A K H <>S+ 0 0 49 -4,-2.6 5,-3.0 -5,-0.2 6,-0.3 0.889 111.2 50.3 -64.7 -38.7 19.7 14.5 25.0 76 72 A E H ><5S+ 0 0 130 -4,-2.3 3,-1.2 3,-0.2 -2,-0.2 0.943 111.9 47.8 -62.7 -47.3 18.7 16.6 28.0 77 73 A L H 3<5S+ 0 0 77 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.827 119.7 37.8 -63.0 -33.1 17.0 19.2 25.7 78 74 A T T ><5S- 0 0 4 -4,-1.8 3,-1.6 -5,-0.2 -1,-0.2 0.222 111.5-117.1-102.7 15.0 15.1 16.5 23.7 79 75 A D T < 5S- 0 0 141 -3,-1.2 -3,-0.2 1,-0.3 -4,-0.1 0.866 77.1 -49.5 37.2 48.7 14.4 14.3 26.7 80 76 A G T 3 -E 49 0A 16 -35,-0.3 4,-1.9 -2,-0.2 -35,-0.3 -0.772 27.8-115.2-109.1 159.5 23.9 9.0 18.0 85 81 A L H > S+ 0 0 0 -37,-2.0 4,-2.2 -2,-0.3 5,-0.2 0.918 117.7 58.1 -60.0 -41.5 25.1 6.9 15.1 86 82 A K H > S+ 0 0 120 -38,-0.4 4,-1.5 1,-0.2 -1,-0.2 0.910 106.2 48.6 -50.5 -47.5 26.8 4.6 17.7 87 83 A E H > S+ 0 0 52 2,-0.2 4,-1.0 1,-0.2 -1,-0.2 0.869 107.0 55.3 -66.0 -35.8 23.3 4.0 19.3 88 84 A V H >X S+ 0 0 0 -4,-1.9 4,-1.3 1,-0.2 3,-1.0 0.944 106.2 51.6 -61.1 -45.1 21.7 3.3 15.9 89 85 A F H 3< S+ 0 0 17 -4,-2.2 3,-0.3 1,-0.3 -1,-0.2 0.858 107.3 53.7 -60.7 -35.0 24.3 0.6 15.3 90 86 A E H 3< S+ 0 0 117 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.714 116.8 38.0 -69.1 -21.4 23.5 -1.0 18.7 91 87 A N H << S+ 0 0 76 -3,-1.0 2,-0.5 -4,-1.0 -2,-0.2 0.459 106.8 65.0-113.2 -4.6 19.8 -1.2 17.8 92 88 A V S < S- 0 0 4 -4,-1.3 -1,-0.1 -3,-0.3 -66,-0.0 -0.988 84.4-120.4-124.9 120.4 19.7 -2.1 14.1 93 89 A S > - 0 0 60 -2,-0.5 3,-2.2 1,-0.1 -3,-0.1 -0.276 18.6-123.4 -58.1 142.2 21.0 -5.5 13.1 94 90 A D T 3 S+ 0 0 67 1,-0.3 -1,-0.1 -5,-0.1 4,-0.1 0.469 107.5 73.6 -72.2 0.4 23.9 -5.5 10.6 95 91 A D T 3 S+ 0 0 111 2,-0.1 2,-0.3 -60,-0.0 -1,-0.3 0.574 90.1 75.1 -78.7 -11.8 21.8 -7.6 8.2 96 92 A K S < S- 0 0 66 -3,-2.2 2,-0.3 1,-0.0 -61,-0.3 -0.750 89.4-113.7-100.9 150.9 19.9 -4.4 7.6 97 93 A I E -c 35 0A 26 -63,-2.5 -61,-2.2 -2,-0.3 2,-0.5 -0.608 21.5-163.9 -83.7 138.5 21.1 -1.5 5.5 98 94 A I E -cf 36 121A 0 22,-2.3 24,-2.2 -2,-0.3 2,-0.8 -0.976 3.7-161.2-120.8 116.2 21.9 1.8 6.9 99 95 A N E -cf 37 122A 1 -63,-2.7 -61,-2.5 -2,-0.5 2,-0.7 -0.882 12.3-160.6 -93.6 107.1 22.2 4.7 4.4 100 96 A I E -cf 38 123A 0 22,-2.4 24,-2.5 -2,-0.8 2,-0.6 -0.853 2.8-156.4 -95.0 112.5 24.1 7.4 6.2 101 97 A E E -cf 39 124A 15 -63,-3.2 -61,-2.4 -2,-0.7 2,-0.7 -0.795 12.9-141.4 -88.4 120.5 23.6 10.8 4.7 102 98 A I E +c 40 0A 2 22,-2.9 24,-0.3 -2,-0.6 25,-0.3 -0.701 22.4 178.2 -83.1 116.7 26.6 13.0 5.6 103 99 A K + 0 0 54 -63,-2.1 2,-0.4 -2,-0.7 -1,-0.2 0.662 68.8 37.7 -91.3 -18.5 25.3 16.5 6.2 104 100 A E > - 0 0 10 -64,-0.5 3,-1.8 1,-0.1 4,-0.4 -0.995 66.6-143.7-138.7 125.1 28.7 18.1 7.2 105 101 A R G > S+ 0 0 97 -2,-0.4 3,-1.9 1,-0.3 4,-0.4 0.870 102.0 64.7 -54.2 -37.8 32.1 17.4 5.7 106 102 A E G 3 S+ 0 0 111 1,-0.3 4,-0.4 2,-0.1 -1,-0.3 0.686 97.1 56.6 -63.6 -16.7 33.6 17.8 9.2 107 103 A A G <> S+ 0 0 0 -3,-1.8 4,-2.3 1,-0.1 -1,-0.3 0.590 84.0 88.1 -83.4 -13.6 31.7 14.7 10.4 108 104 A A H <> S+ 0 0 0 -3,-1.9 4,-2.6 -4,-0.4 5,-0.2 0.897 84.9 47.8 -61.0 -45.8 33.2 12.4 7.7 109 105 A D H > S+ 0 0 99 -4,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.925 114.8 46.7 -63.4 -43.5 36.3 11.3 9.5 110 106 A A H > S+ 0 0 34 -4,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.877 112.4 50.5 -63.6 -38.4 34.3 10.4 12.7 111 107 A V H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.924 110.3 49.6 -64.7 -45.6 31.7 8.6 10.7 112 108 A L H X S+ 0 0 34 -4,-2.6 4,-0.6 -5,-0.2 -2,-0.2 0.895 110.4 51.0 -62.5 -39.1 34.3 6.5 8.8 113 109 A E H >< S+ 0 0 117 -4,-2.2 3,-1.1 1,-0.2 4,-0.3 0.947 112.9 43.2 -64.9 -46.8 36.0 5.6 12.1 114 110 A I H >< S+ 0 0 28 -4,-2.1 3,-0.5 1,-0.2 -1,-0.2 0.806 111.7 57.3 -70.6 -24.0 32.8 4.4 13.8 115 111 A S H >< S+ 0 0 10 -4,-1.8 3,-1.3 1,-0.2 -1,-0.2 0.591 80.1 90.0 -82.5 -10.6 31.8 2.6 10.6 116 112 A K T << S+ 0 0 154 -3,-1.1 -1,-0.2 -4,-0.6 -2,-0.1 0.858 90.7 43.7 -55.8 -38.9 34.9 0.4 10.3 117 113 A K T < S+ 0 0 154 -3,-0.5 2,-0.4 -4,-0.3 -1,-0.3 0.574 103.5 79.2 -79.3 -15.4 33.4 -2.4 12.3 118 114 A R < - 0 0 30 -3,-1.3 3,-0.2 -4,-0.2 2,-0.1 -0.844 59.3-156.8-111.9 131.3 30.0 -2.4 10.7 119 115 A K + 0 0 116 -2,-0.4 -2,-0.0 1,-0.2 -1,-0.0 -0.331 67.0 48.5 -91.9 176.3 28.8 -3.9 7.4 120 116 A N S S+ 0 0 55 1,-0.2 -22,-2.3 -23,-0.1 2,-0.4 0.845 74.6 143.0 59.9 45.0 25.8 -3.0 5.1 121 117 A L E -f 98 0A 11 -3,-0.2 2,-0.4 -24,-0.2 18,-0.4 -0.868 33.6-167.3-109.9 142.9 26.4 0.8 5.1 122 118 A I E -f 99 0A 2 -24,-2.2 -22,-2.4 -2,-0.4 2,-0.5 -0.995 11.6-154.0-124.6 121.5 25.8 3.2 2.2 123 119 A F E +fg 100 140A 9 16,-2.6 18,-2.4 -2,-0.4 2,-0.3 -0.841 20.3 176.1 -93.8 130.6 27.3 6.7 2.6 124 120 A S E +fg 101 141A 0 -24,-2.5 -22,-2.9 -2,-0.5 2,-0.3 -0.900 8.7 159.0-133.8 161.9 25.6 9.4 0.7 125 121 A S E - g 0 142A 7 16,-1.1 18,-2.3 -2,-0.3 -22,-0.1 -0.939 47.0-127.7-169.6 152.3 25.8 13.1 0.3 126 122 A F S S+ 0 0 61 -24,-0.3 2,-1.3 -2,-0.3 3,-0.2 0.590 97.3 87.5 -77.8 -10.9 25.0 16.0 -2.1 127 123 A D > + 0 0 65 -25,-0.3 4,-1.5 1,-0.2 3,-0.2 -0.716 58.8 177.2 -88.1 86.4 28.7 16.9 -1.7 128 124 A L H > S+ 0 0 7 -2,-1.3 4,-2.3 1,-0.2 -1,-0.2 0.875 74.6 55.6 -67.4 -36.2 30.0 14.7 -4.5 129 125 A D H > S+ 0 0 82 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.877 103.2 56.7 -62.2 -39.6 33.6 15.7 -4.1 130 126 A L H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 5,-0.5 0.932 108.9 46.2 -57.3 -45.1 33.6 14.7 -0.5 131 127 A L H X S+ 0 0 0 -4,-1.5 4,-2.2 1,-0.2 -2,-0.2 0.944 114.1 47.0 -64.6 -48.0 32.5 11.2 -1.4 132 128 A D H < S+ 0 0 17 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.814 118.9 41.5 -64.2 -32.3 35.1 10.9 -4.2 133 129 A E H < S+ 0 0 120 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.839 131.3 16.9 -82.2 -38.6 37.9 12.3 -2.0 134 130 A K H < S+ 0 0 74 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.590 116.7 59.0-115.7 -14.5 37.3 10.6 1.4 135 131 A F >< + 0 0 0 -4,-2.2 3,-1.6 -5,-0.5 -3,-0.1 0.240 62.8 134.7-110.9 13.4 34.9 7.6 0.8 136 132 A K T 3 S+ 0 0 84 1,-0.3 3,-0.1 -4,-0.2 -4,-0.0 -0.359 71.6 33.0 -58.4 143.4 36.9 5.5 -1.7 137 133 A G T 3 S+ 0 0 89 1,-0.4 2,-0.3 3,-0.0 -1,-0.3 0.554 108.3 83.8 79.9 9.1 36.8 1.9 -0.6 138 134 A T S < S- 0 0 47 -3,-1.6 2,-0.6 -15,-0.0 -1,-0.4 -0.867 90.9 -95.1-126.6 166.7 33.3 2.2 0.9 139 135 A K + 0 0 62 -18,-0.4 -16,-2.6 -2,-0.3 2,-0.3 -0.765 54.0 172.8 -80.9 117.7 29.8 2.0 -0.8 140 136 A Y E -g 123 0A 4 -2,-0.6 26,-1.8 -18,-0.2 25,-1.4 -0.952 21.2-156.2-132.2 156.3 28.7 5.5 -1.6 141 137 A G E -gh 124 166A 0 -18,-2.4 -16,-1.1 -2,-0.3 2,-0.5 -0.990 17.8-129.2-130.9 132.0 25.9 7.0 -3.4 142 138 A Y E -gh 125 167A 0 24,-1.7 26,-3.0 -2,-0.4 2,-0.5 -0.687 17.5-145.8 -77.4 127.5 25.7 10.4 -5.0 143 139 A L E - h 0 168A 7 -18,-2.3 2,-0.5 -2,-0.5 26,-0.2 -0.835 20.3-147.6 -89.0 128.6 22.6 12.4 -4.0 144 140 A I + 0 0 21 24,-2.1 2,-0.2 -2,-0.5 -18,-0.1 -0.841 23.8 166.8-106.3 129.8 21.5 14.4 -7.0 145 141 A D > - 0 0 63 -2,-0.5 4,-0.6 -19,-0.1 0, 0.0 -0.611 54.1 -82.0-123.9-171.3 19.9 17.8 -6.9 146 142 A E T 4 S+ 0 0 87 -2,-0.2 -2,-0.0 1,-0.2 0, 0.0 0.778 121.4 22.0 -67.1 -27.4 19.2 20.5 -9.5 147 143 A E T >4 S+ 0 0 102 2,-0.1 3,-1.9 1,-0.1 -1,-0.2 0.773 101.6 75.7-108.6 -36.4 22.7 22.0 -9.4 148 144 A N T 34 S+ 0 0 43 1,-0.3 3,-0.1 -5,-0.0 -2,-0.1 0.746 89.3 58.3 -68.2 -25.2 25.3 19.6 -8.1 149 145 A Y T 3< S- 0 0 75 -4,-0.6 2,-0.4 1,-0.3 -1,-0.3 0.533 88.5-153.9 -80.0 -5.7 25.7 17.3 -11.1 150 146 A G < - 0 0 50 -3,-1.9 -1,-0.3 4,-0.1 2,-0.2 -0.555 62.5 -4.3 68.0-119.8 26.7 20.2 -13.3 151 147 A S S > S- 0 0 49 -2,-0.4 4,-2.3 -3,-0.1 5,-0.2 -0.669 72.8-115.5 -97.0 157.8 25.8 19.1 -16.8 152 148 A I H > S+ 0 0 65 -2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.918 118.3 53.4 -54.7 -42.7 24.4 15.7 -17.7 153 149 A E H > S+ 0 0 137 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.912 109.4 46.5 -61.5 -42.7 27.5 15.1 -19.8 154 150 A N H > S+ 0 0 89 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.864 111.2 53.1 -67.6 -35.4 29.8 15.9 -16.9 155 151 A F H X S+ 0 0 12 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.925 107.9 49.6 -66.1 -43.9 27.8 13.8 -14.5 156 152 A V H X S+ 0 0 40 -4,-2.6 4,-2.3 1,-0.2 5,-0.2 0.927 111.2 50.4 -58.8 -42.3 28.1 10.8 -16.9 157 153 A E H X S+ 0 0 106 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.919 111.5 48.8 -61.0 -43.5 31.8 11.4 -17.0 158 154 A R H X S+ 0 0 60 -4,-2.3 4,-2.6 2,-0.2 5,-0.3 0.913 110.4 48.7 -63.8 -45.6 32.0 11.5 -13.2 159 155 A V H X S+ 0 0 1 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.917 113.8 47.4 -64.9 -42.6 30.0 8.3 -12.7 160 156 A E H < S+ 0 0 95 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.920 116.9 43.5 -59.5 -43.4 32.2 6.5 -15.2 161 157 A K H < S+ 0 0 138 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.864 125.3 29.9 -72.8 -39.6 35.4 7.8 -13.7 162 158 A E H < S- 0 0 30 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.664 86.3-146.7-102.3 -20.5 34.6 7.3 -10.0 163 159 A R < - 0 0 167 -4,-2.1 -3,-0.1 -5,-0.3 -4,-0.1 0.942 15.7-160.5 50.4 63.4 32.2 4.3 -10.0 164 160 A P - 0 0 5 0, 0.0 -23,-0.2 0, 0.0 28,-0.1 -0.362 21.4-127.9 -61.1 150.5 29.9 5.1 -7.1 165 161 A Y S S+ 0 0 82 -25,-1.4 27,-2.4 -27,-0.2 2,-0.3 0.899 85.1 7.7 -62.5 -42.5 28.0 2.1 -5.7 166 162 A S E -hi 141 192A 0 -26,-1.8 -24,-1.7 25,-0.2 2,-0.4 -0.918 57.7-140.6-142.2 161.1 24.7 3.9 -6.1 167 163 A L E -hi 142 193A 0 25,-2.4 27,-2.8 -2,-0.3 2,-0.7 -0.999 14.5-156.2-125.1 130.0 22.9 7.0 -7.4 168 164 A H E +hi 143 194A 0 -26,-3.0 -24,-2.1 -2,-0.4 27,-0.2 -0.915 24.3 178.7-113.2 101.5 20.1 8.5 -5.3 169 165 A V E - i 0 195A 3 25,-2.8 27,-1.8 -2,-0.7 2,-0.1 -0.765 34.0-107.6-113.7 144.6 17.9 10.4 -7.6 170 166 A P E > - i 0 196A 30 0, 0.0 3,-2.1 0, 0.0 4,-0.3 -0.470 31.9-123.5 -63.8 141.2 14.7 12.4 -7.0 171 167 A Y G > S+ 0 0 56 25,-1.6 3,-1.5 1,-0.3 26,-0.1 0.791 108.2 71.0 -60.5 -24.0 11.7 10.5 -8.4 172 168 A Q G > S+ 0 0 88 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.681 78.9 78.9 -63.9 -18.3 10.9 13.5 -10.6 173 169 A A G X S+ 0 0 28 -3,-2.1 3,-1.4 1,-0.3 -1,-0.3 0.827 81.3 67.2 -57.8 -30.1 14.0 12.6 -12.7 174 170 A F G < S+ 0 0 25 -3,-1.5 -1,-0.3 -4,-0.3 -2,-0.2 0.488 79.1 79.7 -75.3 -1.1 11.9 9.9 -14.3 175 171 A E G < S+ 0 0 154 -3,-1.7 2,-0.5 -4,-0.1 -1,-0.3 0.651 84.0 70.4 -74.8 -18.4 9.7 12.4 -16.1 176 172 A L S <> S- 0 0 121 -3,-1.4 4,-2.2 -4,-0.2 5,-0.2 -0.907 72.8-148.9-108.5 124.8 12.4 13.0 -18.8 177 173 A E H > S+ 0 0 182 -2,-0.5 4,-2.2 1,-0.2 -1,-0.1 0.852 98.1 52.4 -61.9 -36.5 13.0 10.3 -21.3 178 174 A Y H > S+ 0 0 138 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.916 108.4 51.1 -69.0 -38.4 16.7 11.2 -21.7 179 175 A A H > S+ 0 0 19 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.933 108.7 52.1 -58.7 -44.4 17.2 11.0 -17.9 180 176 A V H X S+ 0 0 22 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.931 110.0 49.5 -56.0 -44.5 15.6 7.6 -18.0 181 177 A E H X S+ 0 0 121 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.906 110.2 49.7 -62.2 -44.9 18.0 6.5 -20.7 182 178 A V H X S+ 0 0 15 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.934 111.3 48.7 -60.2 -45.7 21.0 7.8 -18.8 183 179 A L H X S+ 0 0 12 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.892 108.2 54.5 -66.0 -37.6 20.0 6.0 -15.6 184 180 A R H X S+ 0 0 137 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.884 106.7 52.2 -59.8 -39.0 19.4 2.7 -17.6 185 181 A S H X S+ 0 0 57 -4,-1.8 4,-1.0 2,-0.2 -2,-0.2 0.909 109.8 48.6 -64.6 -40.6 23.0 3.0 -18.9 186 182 A F H ><>S+ 0 0 1 -4,-1.9 5,-1.9 1,-0.2 3,-0.5 0.911 111.0 50.1 -63.6 -44.9 24.3 3.4 -15.4 187 183 A R H ><5S+ 0 0 81 -4,-2.4 3,-1.8 1,-0.2 -2,-0.2 0.879 102.6 60.2 -64.9 -36.2 22.3 0.4 -14.1 188 184 A K H 3<5S+ 0 0 141 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.815 103.1 53.8 -61.7 -30.7 23.5 -1.8 -17.0 189 185 A K T <<5S- 0 0 111 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.476 128.8 -98.6 -79.6 -6.6 27.0 -1.2 -15.6 190 186 A G T < 5S+ 0 0 56 -3,-1.8 -3,-0.2 1,-0.4 2,-0.2 0.413 73.4 145.9 104.0 3.5 25.9 -2.4 -12.1 191 187 A I < - 0 0 13 -5,-1.9 2,-0.4 -8,-0.1 -1,-0.4 -0.508 48.1-126.9 -72.4 135.8 25.3 1.0 -10.4 192 188 A V E -i 166 0A 21 -27,-2.4 -25,-2.4 -2,-0.2 2,-0.6 -0.743 18.6-148.1 -89.3 128.8 22.4 0.7 -8.0 193 189 A I E -i 167 0A 0 -2,-0.4 19,-2.7 -27,-0.2 20,-1.6 -0.905 16.5-179.3-105.8 119.5 19.6 3.3 -8.4 194 190 A F E -ij 168 213A 0 -27,-2.8 -25,-2.8 -2,-0.6 2,-0.4 -0.892 12.2-151.9-109.7 143.4 17.6 4.5 -5.4 195 191 A V E -ij 169 214A 0 18,-1.8 20,-2.5 -2,-0.4 3,-0.4 -0.915 20.2-122.8-113.5 147.1 14.8 7.0 -5.6 196 192 A W E -i 170 0A 59 -27,-1.8 -25,-1.6 -2,-0.4 20,-0.1 -0.955 63.0 -8.5-145.8 162.4 13.8 9.5 -2.9 197 193 A T S S+ 0 0 32 18,-0.4 2,-0.6 -2,-0.3 -1,-0.2 0.367 72.5 164.1 -99.5 108.7 11.6 10.5 -1.1 198 194 A L + 0 0 0 17,-2.1 20,-0.3 -3,-0.4 -1,-0.1 -0.784 15.8 150.3-103.4 118.9 8.8 8.6 -2.6 199 195 A N + 0 0 59 -2,-0.6 -1,-0.1 17,-0.1 17,-0.1 0.391 50.4 95.8-116.5 -3.1 5.5 8.2 -0.8 200 196 A D > - 0 0 69 1,-0.1 4,-2.1 2,-0.0 5,-0.1 -0.808 55.9-161.5-100.1 110.9 3.1 7.9 -3.9 201 197 A P H > S+ 0 0 54 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.755 88.6 57.4 -65.8 -24.6 2.4 4.3 -4.8 202 198 A E H > S+ 0 0 105 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.924 108.2 45.0 -71.9 -44.4 1.2 5.2 -8.3 203 199 A I H > S+ 0 0 47 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.930 111.9 55.3 -62.3 -40.7 4.5 6.9 -9.2 204 200 A Y H X S+ 0 0 4 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.918 106.6 49.2 -56.9 -47.2 6.3 3.9 -7.6 205 201 A R H < S+ 0 0 169 -4,-2.0 4,-0.3 1,-0.2 -1,-0.2 0.897 109.7 52.5 -61.4 -39.2 4.4 1.5 -9.9 206 202 A K H < S+ 0 0 108 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.839 122.7 27.7 -65.1 -33.5 5.3 3.5 -13.0 207 203 A I H >< S+ 0 0 16 -4,-1.8 3,-2.5 -3,-0.2 4,-0.4 0.487 87.5 100.3-108.3 -4.3 9.0 3.6 -12.2 208 204 A R G >< S+ 0 0 12 -4,-1.7 3,-1.1 1,-0.3 -1,-0.1 0.778 77.0 61.3 -68.7 -21.6 9.8 0.4 -10.2 209 205 A R G 3 S+ 0 0 77 -4,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.664 105.6 52.1 -66.8 -17.6 11.2 -1.5 -13.2 210 206 A E G < S+ 0 0 35 -3,-2.5 2,-0.3 -4,-0.0 -1,-0.2 0.432 104.1 65.6 -96.5 -6.1 13.8 1.2 -13.4 211 207 A I < - 0 0 2 -3,-1.1 -17,-0.2 -4,-0.4 3,-0.1 -0.862 52.2-160.2-127.7 157.7 15.0 1.2 -9.8 212 208 A D S S+ 0 0 42 -19,-2.7 -206,-2.7 -2,-0.3 2,-0.3 0.599 80.8 13.0-102.6 -19.7 16.8 -0.9 -7.3 213 209 A G E -aj 6 194A 0 -20,-1.6 -18,-1.8 -208,-0.3 2,-0.4 -0.992 56.2-148.7-158.9 158.3 15.6 0.8 -4.2 214 210 A V E -aj 7 195A 0 -208,-2.8 -206,-2.8 -2,-0.3 2,-0.5 -0.996 7.4-152.1-135.4 137.1 13.2 3.4 -2.7 215 211 A I E +a 8 0A 4 -20,-2.5 -17,-2.1 -2,-0.4 -18,-0.4 -0.960 36.1 162.1-107.5 117.6 13.6 5.7 0.2 216 212 A T E -a 9 0A 0 -208,-2.4 -206,-2.7 -2,-0.5 -202,-0.2 -0.973 49.5-144.9-140.3 150.4 10.1 6.4 1.7 217 213 A D S S+ 0 0 35 -2,-0.3 -202,-1.6 -208,-0.2 2,-1.2 0.689 95.8 71.0 -78.9 -23.8 8.4 7.6 4.8 218 214 A E > + 0 0 71 -20,-0.3 4,-2.2 1,-0.2 5,-0.3 -0.582 60.7 165.2 -99.6 71.6 5.6 5.1 4.2 219 215 A V H > S+ 0 0 0 -2,-1.2 4,-2.7 1,-0.2 5,-0.2 0.916 70.5 45.8 -60.5 -51.8 7.4 1.9 5.1 220 216 A E H > S+ 0 0 68 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.916 112.3 53.5 -61.0 -41.6 4.5 -0.6 5.6 221 217 A L H > S+ 0 0 65 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.951 113.4 41.0 -54.4 -52.3 2.8 0.6 2.4 222 218 A F H < S+ 0 0 1 -4,-2.2 4,-0.4 1,-0.2 3,-0.4 0.871 111.7 55.0 -75.2 -31.8 5.9 0.1 0.2 223 219 A V H >< S+ 0 0 39 -4,-2.7 3,-1.3 -5,-0.3 -1,-0.2 0.935 109.0 49.4 -59.9 -42.2 6.8 -3.2 1.9 224 220 A K H 3< S+ 0 0 169 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.633 101.0 63.9 -76.4 -13.2 3.3 -4.5 1.0 225 221 A L T 3< 0 0 57 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.580 360.0 360.0 -82.6 -9.3 3.7 -3.3 -2.6 226 222 A R < 0 0 135 -3,-1.3 -224,-0.4 -4,-0.4 -1,-0.2 0.838 360.0 360.0 -41.5 360.0 6.6 -5.8 -3.1