==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 07-MAR-12 4E21 . COMPND 2 MOLECULE: 6-PHOSPHOGLUCONATE DEHYDROGENASE (DECARBOXYLATING . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACTER METALLIREDUCENS; . AUTHOR Z.ZHANG,S.CHAMALA,B.EVANS,R.FOTI,A.GIZZI,B.HILLERICH,A.KAR,J . 628 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28323.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 453 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 2.2 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 . 32 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 247 39.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.9 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 0 2 4 5 1 1 0 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 6 2 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 . 1 0 0 0 2 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 0 0 2 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 0 A S 0 0 111 0, 0.0 2,-0.3 0, 0.0 24,-0.1 0.000 360.0 360.0 360.0 133.1 -10.8 52.1 -21.6 2 1 A X - 0 0 47 145,-0.1 24,-3.0 2,-0.0 2,-0.5 -0.847 360.0-109.3-142.3 166.2 -13.8 54.2 -20.6 3 2 A Q E -a 26 0A 46 -2,-0.3 2,-0.5 22,-0.2 60,-0.3 -0.919 35.0-174.0-103.0 125.5 -15.7 55.8 -17.7 4 3 A I E -a 27 0A 1 22,-3.4 24,-1.9 -2,-0.5 2,-0.4 -0.974 14.7-150.7-124.9 125.1 -19.0 54.2 -16.9 5 4 A G E -ab 28 64A 0 58,-2.5 60,-3.0 -2,-0.5 2,-0.4 -0.786 14.6-160.6 -88.2 138.7 -21.6 55.4 -14.4 6 5 A X E -ab 29 65A 0 22,-3.1 24,-2.2 -2,-0.4 2,-0.5 -0.985 7.9-171.5-121.2 126.1 -23.7 52.7 -12.7 7 6 A I E +ab 30 66A 3 58,-2.7 60,-2.9 -2,-0.4 24,-0.2 -0.970 63.6 46.0-115.9 121.6 -27.0 53.4 -11.0 8 7 A G - 0 0 3 22,-2.2 23,-0.1 -2,-0.5 -1,-0.1 0.519 60.3-162.3 111.4 99.8 -28.6 50.5 -9.1 9 8 A L + 0 0 13 4,-0.2 59,-0.1 24,-0.1 22,-0.1 -0.185 41.4 127.6-114.9 38.4 -26.2 48.6 -6.9 10 9 A G S > S- 0 0 46 57,-0.5 4,-2.9 4,-0.0 5,-0.3 -0.031 85.2 -69.8 -68.5-168.7 -28.0 45.4 -6.2 11 10 A R H > S+ 0 0 143 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.899 135.4 43.7 -56.3 -49.0 -26.1 42.2 -6.8 12 11 A X H > S+ 0 0 49 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.942 115.6 46.8 -63.8 -50.1 -26.0 42.5 -10.6 13 12 A G H > S+ 0 0 1 54,-0.3 4,-2.1 1,-0.2 -2,-0.2 0.944 116.1 45.3 -57.5 -48.9 -25.2 46.2 -10.7 14 13 A A H X S+ 0 0 8 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.892 113.2 50.6 -62.9 -41.0 -22.4 45.7 -8.1 15 14 A D H X S+ 0 0 1 -4,-2.4 4,-2.3 -5,-0.3 -1,-0.2 0.871 109.3 50.3 -66.0 -37.3 -21.1 42.6 -10.0 16 15 A X H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.873 108.9 52.1 -69.9 -36.5 -21.0 44.4 -13.3 17 16 A V H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.2 5,-0.3 0.915 110.0 50.0 -61.8 -41.6 -19.0 47.3 -11.7 18 17 A R H X S+ 0 0 65 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.928 113.9 43.8 -64.3 -42.1 -16.6 44.7 -10.3 19 18 A R H X S+ 0 0 30 -4,-2.3 4,-0.7 2,-0.2 -2,-0.2 0.896 113.7 50.8 -68.6 -39.1 -16.1 43.1 -13.7 20 19 A L H <>S+ 0 0 0 -4,-2.6 5,-2.0 2,-0.2 3,-0.5 0.943 115.1 41.8 -63.5 -48.0 -15.9 46.4 -15.6 21 20 A R H ><5S+ 0 0 96 -4,-2.3 3,-2.6 1,-0.3 -2,-0.2 0.907 109.5 56.3 -68.7 -45.5 -13.2 47.8 -13.2 22 21 A K H 3<5S+ 0 0 120 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.708 107.5 54.9 -55.7 -19.4 -11.3 44.5 -13.1 23 22 A G T 3<5S- 0 0 43 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.304 129.9 -95.8-100.7 6.0 -11.2 45.0 -16.8 24 23 A G T < 5S+ 0 0 47 -3,-2.6 -3,-0.2 1,-0.3 2,-0.2 0.503 80.2 127.9 101.2 5.8 -9.7 48.5 -16.7 25 24 A H < - 0 0 12 -5,-2.0 2,-0.5 -24,-0.1 -1,-0.3 -0.547 56.5-120.2 -94.3 161.0 -12.7 50.8 -16.8 26 25 A E E -a 3 0A 119 -24,-3.0 -22,-3.4 -2,-0.2 2,-0.4 -0.866 30.4-162.3-104.3 130.3 -13.5 53.6 -14.5 27 26 A C E -a 4 0A 13 -2,-0.5 19,-0.8 -24,-0.2 2,-0.5 -0.913 18.7-170.8-121.1 137.3 -16.8 53.5 -12.6 28 27 A V E -ac 5 46A 6 -24,-1.9 -22,-3.1 -2,-0.4 2,-0.3 -0.994 22.3-161.7-116.1 128.6 -18.9 55.9 -10.7 29 28 A V E +a 6 0A 0 17,-2.5 19,-0.3 -2,-0.5 2,-0.3 -0.803 12.1 178.7-113.4 153.7 -21.8 54.3 -8.8 30 29 A Y E +a 7 0A 23 -24,-2.2 -22,-2.2 -2,-0.3 2,-0.3 -0.992 4.2 168.2-148.1 150.7 -25.0 55.7 -7.4 31 30 A D - 0 0 32 17,-0.4 6,-0.1 -2,-0.3 17,-0.1 -0.957 43.6-124.6-160.9 145.6 -28.0 54.3 -5.5 32 31 A L S S+ 0 0 151 -2,-0.3 2,-0.7 1,-0.1 -1,-0.0 0.718 103.5 74.6 -59.3 -18.4 -30.9 55.7 -3.6 33 32 A N > - 0 0 85 1,-0.2 4,-1.9 2,-0.0 3,-0.4 -0.856 69.9-162.9-105.9 106.0 -29.6 53.5 -0.9 34 33 A V H > S+ 0 0 86 -2,-0.7 4,-3.2 1,-0.2 5,-0.2 0.850 88.5 58.6 -62.8 -36.9 -26.4 54.9 0.7 35 34 A N H > S+ 0 0 108 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.936 106.9 49.8 -55.7 -44.5 -25.3 51.7 2.4 36 35 A A H > S+ 0 0 23 -3,-0.4 4,-1.4 2,-0.2 -2,-0.2 0.943 112.5 46.0 -57.1 -50.1 -25.3 50.1 -1.1 37 36 A V H X S+ 0 0 8 -4,-1.9 4,-1.5 1,-0.2 -2,-0.2 0.923 113.5 50.9 -59.2 -41.0 -23.2 53.0 -2.4 38 37 A Q H X S+ 0 0 87 -4,-3.2 4,-2.9 1,-0.2 -2,-0.2 0.854 100.2 61.7 -70.0 -35.1 -20.9 52.8 0.6 39 38 A A H < S+ 0 0 33 -4,-2.7 4,-0.2 1,-0.2 -1,-0.2 0.937 109.3 43.4 -51.4 -47.6 -20.4 49.0 0.2 40 39 A L H ><>S+ 0 0 2 -4,-1.4 5,-1.9 2,-0.2 3,-1.0 0.805 108.7 56.1 -72.7 -31.0 -18.8 49.8 -3.2 41 40 A E H ><5S+ 0 0 84 -4,-1.5 3,-2.9 1,-0.3 -1,-0.2 0.946 100.1 60.5 -64.5 -44.0 -16.8 52.7 -1.9 42 41 A R T 3<5S+ 0 0 179 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.664 103.1 53.5 -49.2 -19.8 -15.3 50.3 0.7 43 42 A E T < 5S- 0 0 77 -3,-1.0 -1,-0.3 -4,-0.2 -2,-0.2 0.313 127.8 -97.7-102.9 7.0 -14.0 48.4 -2.4 44 43 A G T < 5S+ 0 0 56 -3,-2.9 2,-0.4 1,-0.3 -3,-0.2 0.635 78.9 135.4 92.0 18.1 -12.3 51.5 -3.9 45 44 A I < - 0 0 9 -5,-1.9 -1,-0.3 -19,-0.1 -2,-0.1 -0.836 60.3-108.0-104.2 133.5 -15.0 52.5 -6.4 46 45 A A B -c 28 0A 49 -19,-0.8 -17,-2.5 -2,-0.4 2,-0.1 -0.321 40.0-165.9 -61.0 131.7 -16.0 56.2 -6.8 47 46 A G - 0 0 1 -19,-0.2 2,-0.3 -2,-0.1 -17,-0.2 -0.445 11.6-149.6-106.6-174.8 -19.5 57.0 -5.3 48 47 A A - 0 0 5 -19,-0.3 -17,-0.4 -2,-0.1 -11,-0.0 -0.955 10.4-148.7-156.0 139.3 -21.9 59.8 -5.6 49 48 A R S S+ 0 0 201 -2,-0.3 2,-0.3 -19,-0.1 -19,-0.1 0.485 80.2 12.7 -94.0 0.4 -24.4 61.0 -3.0 50 49 A S S > S- 0 0 30 1,-0.1 4,-2.1 0, 0.0 5,-0.1 -0.958 80.1-101.3-160.9 170.2 -27.1 62.3 -5.4 51 50 A I H > S+ 0 0 2 -2,-0.3 4,-2.1 2,-0.2 5,-0.1 0.759 121.1 55.8 -70.1 -26.1 -28.0 62.2 -9.1 52 51 A E H > S+ 0 0 76 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.894 109.9 43.0 -71.6 -44.5 -26.5 65.7 -9.4 53 52 A E H > S+ 0 0 42 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.917 112.1 54.9 -66.6 -42.4 -23.2 64.7 -8.1 54 53 A F H X S+ 0 0 0 -4,-2.1 4,-0.9 1,-0.2 -2,-0.2 0.953 112.0 42.6 -56.3 -52.7 -23.2 61.5 -10.2 55 54 A C H >< S+ 0 0 2 -4,-2.1 3,-0.6 1,-0.2 -1,-0.2 0.874 112.7 55.1 -62.1 -39.5 -23.8 63.4 -13.4 56 55 A A H 3< S+ 0 0 79 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.902 106.1 51.5 -56.2 -41.5 -21.2 66.0 -12.3 57 56 A K H 3< S+ 0 0 80 -4,-2.8 2,-0.6 -5,-0.1 -1,-0.2 0.676 94.1 85.5 -76.3 -13.8 -18.6 63.3 -11.8 58 57 A L S << S- 0 0 3 -4,-0.9 2,-0.2 -3,-0.6 4,-0.1 -0.798 75.7-134.8 -97.2 122.2 -19.1 61.8 -15.3 59 58 A V - 0 0 107 -2,-0.6 4,-0.1 2,-0.1 -56,-0.1 -0.449 42.3 -74.7 -73.0 138.1 -17.2 63.4 -18.2 60 59 A K S S+ 0 0 139 -2,-0.2 2,-0.1 2,-0.1 -1,-0.1 -0.554 117.6 47.2 -80.2 142.3 -19.2 64.1 -21.4 61 60 A P S S- 0 0 76 0, 0.0 2,-0.2 0, 0.0 27,-0.1 0.510 94.6-159.3 -69.2 135.6 -20.1 62.2 -23.6 62 61 A R - 0 0 23 23,-0.2 27,-2.6 -4,-0.1 2,-0.4 -0.492 18.3-152.6 -86.6 157.3 -21.4 60.1 -20.6 63 62 A V E - d 0 89A 6 -60,-0.3 -58,-2.5 25,-0.2 2,-0.5 -0.953 17.1-173.5-124.7 109.7 -22.2 56.5 -20.5 64 63 A V E -bd 5 90A 0 25,-2.7 27,-3.9 -2,-0.4 2,-0.5 -0.918 5.8-162.7-109.0 123.8 -24.9 55.7 -17.9 65 64 A W E -bd 6 91A 0 -60,-3.0 -58,-2.7 -2,-0.5 2,-0.5 -0.892 7.1-153.7-104.9 129.5 -25.8 52.1 -17.1 66 65 A L E +bd 7 92A 0 25,-3.0 27,-2.4 -2,-0.5 28,-0.5 -0.910 25.1 164.2-107.3 128.7 -29.0 51.3 -15.2 67 66 A X + 0 0 30 -60,-2.9 -57,-0.5 -2,-0.5 -54,-0.3 -0.521 38.8 126.4-132.5 61.4 -29.6 48.2 -13.1 68 67 A V S S- 0 0 17 1,-0.1 27,-0.3 -59,-0.1 5,-0.1 -0.747 71.2 -74.8-113.2 162.4 -32.6 49.3 -11.1 69 68 A P > - 0 0 92 0, 0.0 3,-2.0 0, 0.0 4,-0.5 -0.304 47.2-116.1 -52.0 142.3 -36.0 47.7 -10.7 70 69 A A G > S+ 0 0 43 1,-0.3 3,-1.3 2,-0.2 4,-0.4 0.835 114.0 55.8 -49.6 -41.8 -38.2 48.0 -13.8 71 70 A A G 3 S+ 0 0 104 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.567 104.2 55.8 -75.5 -7.2 -40.8 50.2 -12.0 72 71 A V G <> S+ 0 0 60 -3,-2.0 4,-2.0 1,-0.1 -1,-0.3 0.513 84.8 86.6 -96.6 -10.3 -38.1 52.7 -11.0 73 72 A V H <> S+ 0 0 0 -3,-1.3 4,-2.7 -4,-0.5 5,-0.2 0.921 85.0 46.8 -67.3 -50.5 -36.8 53.4 -14.5 74 73 A D H > S+ 0 0 46 -4,-0.4 4,-1.8 1,-0.2 -1,-0.2 0.877 114.3 48.3 -61.2 -39.8 -39.0 56.2 -15.8 75 74 A S H > S+ 0 0 71 -4,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.887 110.5 53.8 -66.5 -38.3 -38.7 58.2 -12.5 76 75 A X H X S+ 0 0 17 -4,-2.0 4,-1.5 1,-0.2 -2,-0.2 0.949 109.6 46.2 -58.6 -51.5 -35.0 57.6 -12.8 77 76 A L H X S+ 0 0 7 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.840 111.4 53.3 -61.5 -34.2 -34.8 59.1 -16.3 78 77 A Q H < S+ 0 0 144 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.921 110.3 45.6 -69.3 -41.8 -37.0 62.0 -15.3 79 78 A R H < S+ 0 0 136 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.805 122.8 36.3 -70.0 -27.2 -34.8 63.0 -12.4 80 79 A X H >X S+ 0 0 0 -4,-1.5 3,-2.5 -5,-0.2 4,-0.5 0.839 93.8 76.5-101.1 -37.8 -31.7 62.7 -14.4 81 80 A T G >< S+ 0 0 11 -4,-2.5 3,-1.3 1,-0.3 -1,-0.1 0.802 87.3 63.8 -52.2 -34.8 -32.3 63.8 -18.0 82 81 A P G 34 S+ 0 0 99 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.736 107.1 44.3 -66.8 -14.8 -32.2 67.5 -17.1 83 82 A L G <4 S+ 0 0 73 -3,-2.5 -2,-0.2 -4,-0.1 2,-0.1 0.435 100.3 91.1-100.6 -2.4 -28.5 67.2 -16.1 84 83 A L << - 0 0 20 -3,-1.3 2,-0.3 -4,-0.5 29,-0.0 -0.393 65.2-141.4 -89.1 171.9 -27.6 65.1 -19.1 85 84 A A > - 0 0 28 -2,-0.1 3,-2.2 27,-0.1 -23,-0.2 -0.952 28.1 -84.0-134.3 149.4 -26.3 66.4 -22.4 86 85 A A T 3 S+ 0 0 58 -2,-0.3 27,-0.2 1,-0.3 26,-0.2 -0.136 115.5 34.0 -43.7 145.7 -26.7 65.7 -26.1 87 86 A N T 3 S+ 0 0 110 25,-3.3 -1,-0.3 1,-0.3 26,-0.2 0.235 88.6 129.5 80.1 -12.7 -24.4 62.8 -27.2 88 87 A D < - 0 0 0 -3,-2.2 26,-2.2 -27,-0.1 2,-0.4 -0.355 50.6-142.6 -63.4 151.6 -24.7 61.1 -23.8 89 88 A I E -de 63 114A 1 -27,-2.6 -25,-2.7 24,-0.2 2,-0.4 -0.986 12.5-167.6-117.6 130.3 -25.6 57.4 -23.9 90 89 A V E -de 64 115A 0 24,-2.4 26,-3.1 -2,-0.4 2,-0.5 -0.977 6.4-163.7-115.2 131.1 -28.0 55.9 -21.3 91 90 A I E -de 65 116A 0 -27,-3.9 -25,-3.0 -2,-0.4 2,-0.8 -0.963 10.9-158.1-116.4 127.5 -28.2 52.1 -21.1 92 91 A D E +de 66 117A 0 24,-2.4 26,-2.5 -2,-0.5 -25,-0.1 -0.905 18.4 169.3-101.6 107.2 -31.0 50.2 -19.3 93 92 A G + 0 0 3 -27,-2.4 27,-0.4 -2,-0.8 -26,-0.2 0.426 46.8 95.0 -96.7 1.3 -29.6 46.8 -18.5 94 93 A G S S- 0 0 5 -28,-0.5 2,-1.2 25,-0.1 26,-0.1 0.163 93.3 -73.7 -84.2-162.9 -32.4 45.7 -16.3 95 94 A N S S+ 0 0 82 -27,-0.3 2,-0.3 24,-0.1 -25,-0.2 -0.504 71.4 146.4 -95.1 64.9 -35.6 43.7 -16.7 96 95 A S - 0 0 4 -2,-1.2 2,-0.3 -4,-0.1 -25,-0.0 -0.733 53.7-108.2 -99.6 151.0 -37.7 46.2 -18.6 97 96 A H >> - 0 0 35 -2,-0.3 3,-1.3 1,-0.1 4,-1.2 -0.592 28.4-123.9 -76.9 140.4 -40.3 45.3 -21.2 98 97 A Y H 3> S+ 0 0 1 1,-0.3 4,-1.6 -2,-0.3 -1,-0.1 0.719 106.8 63.1 -64.2 -23.7 -39.1 46.2 -24.8 99 98 A Q H 3> S+ 0 0 47 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.857 101.3 53.1 -70.1 -30.9 -42.2 48.4 -25.5 100 99 A D H <> S+ 0 0 59 -3,-1.3 4,-3.2 1,-0.2 -2,-0.2 0.907 105.4 55.0 -64.9 -41.0 -41.1 50.7 -22.7 101 100 A D H X S+ 0 0 0 -4,-1.2 4,-2.9 1,-0.2 5,-0.2 0.874 105.5 52.9 -55.5 -40.6 -37.6 50.9 -24.3 102 101 A I H X S+ 0 0 32 -4,-1.6 4,-1.1 2,-0.2 -1,-0.2 0.896 113.6 41.3 -67.6 -39.7 -39.2 52.0 -27.6 103 102 A R H X S+ 0 0 88 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.941 117.0 48.6 -69.5 -49.8 -41.1 54.8 -25.9 104 103 A R H X S+ 0 0 7 -4,-3.2 4,-2.3 1,-0.2 5,-0.2 0.887 108.0 53.4 -57.8 -43.0 -38.1 55.8 -23.7 105 104 A A H X S+ 0 0 16 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.859 108.0 53.6 -64.3 -34.4 -35.7 55.8 -26.6 106 105 A D H X S+ 0 0 87 -4,-1.1 4,-1.2 -5,-0.2 -1,-0.2 0.931 109.1 45.4 -62.1 -49.5 -38.0 58.2 -28.4 107 106 A Q H < S+ 0 0 98 -4,-1.9 -2,-0.2 1,-0.2 3,-0.2 0.880 113.8 49.4 -64.5 -40.5 -38.2 60.7 -25.6 108 107 A X H ><>S+ 0 0 7 -4,-2.3 5,-2.5 1,-0.2 3,-1.6 0.829 104.5 59.0 -68.4 -33.1 -34.4 60.7 -25.0 109 108 A R H ><5S+ 0 0 147 -4,-1.7 3,-2.1 1,-0.3 -1,-0.2 0.838 93.5 66.4 -65.9 -31.9 -33.7 61.2 -28.7 110 109 A A T 3<5S+ 0 0 90 -4,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.578 106.8 42.9 -64.2 -9.2 -35.7 64.4 -28.5 111 110 A Q T < 5S- 0 0 108 -3,-1.6 -1,-0.3 2,-0.2 -2,-0.2 0.090 122.1-103.8-122.0 21.8 -32.9 65.6 -26.3 112 111 A G T < 5S+ 0 0 35 -3,-2.1 -25,-3.3 1,-0.2 2,-0.5 0.643 80.4 130.9 68.8 16.0 -30.0 64.2 -28.3 113 112 A I < - 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0 0 6 -5,-2.4 -1,-0.2 -6,-0.2 -2,-0.1 -0.842 50.0-119.2 -97.5 126.4 -47.5 12.5 -13.8 601 297 B P + 0 0 76 0, 0.0 -393,-0.1 0, 0.0 3,-0.1 -0.422 36.8 172.7 -62.7 138.3 -48.5 15.9 -15.3 602 298 B A > + 0 0 11 1,-0.1 4,-2.9 2,-0.1 5,-0.3 -0.125 17.9 145.1-145.1 37.2 -46.7 16.1 -18.7 603 299 B H H > S+ 0 0 103 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.889 77.9 39.0 -45.9 -52.9 -48.0 19.2 -20.5 604 300 B V H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.924 115.2 48.6 -78.2 -39.0 -44.8 20.0 -22.2 605 301 B L H > S+ 0 0 4 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.918 117.2 45.0 -58.9 -42.2 -43.6 16.6 -23.2 606 302 B S H X S+ 0 0 13 -4,-2.9 4,-2.9 2,-0.2 5,-0.2 0.924 111.6 50.5 -70.8 -44.4 -47.0 15.8 -24.6 607 303 B S H X S+ 0 0 20 -4,-2.5 4,-2.1 -5,-0.3 -1,-0.2 0.891 107.7 53.8 -61.9 -36.4 -47.4 19.1 -26.4 608 304 B A H X S+ 0 0 3 -4,-2.3 4,-1.1 1,-0.2 -1,-0.2 0.896 111.8 46.4 -63.6 -39.4 -44.0 18.7 -28.0 609 305 B L H X S+ 0 0 6 -4,-1.6 4,-1.7 -5,-0.2 3,-0.5 0.933 110.9 51.2 -64.1 -46.9 -45.1 15.3 -29.3 610 306 B Y H X S+ 0 0 119 -4,-2.9 4,-2.6 1,-0.3 5,-0.2 0.814 102.9 59.9 -65.1 -30.6 -48.5 16.6 -30.5 611 307 B E H X S+ 0 0 41 -4,-2.1 4,-1.8 1,-0.2 -1,-0.3 0.880 103.5 51.4 -65.0 -36.5 -46.8 19.4 -32.4 612 308 B R H X S+ 0 0 31 -4,-1.1 4,-0.8 -3,-0.5 -30,-0.5 0.924 109.0 51.7 -63.0 -42.7 -45.0 16.7 -34.4 613 309 B F H ><>S+ 0 0 50 -4,-1.7 5,-1.6 1,-0.2 3,-1.1 0.929 112.3 43.9 -57.3 -48.9 -48.4 15.1 -35.1 614 310 B S H ><5S+ 0 0 48 -4,-2.6 3,-2.2 1,-0.3 -1,-0.2 0.794 102.0 67.6 -71.6 -26.1 -50.0 18.3 -36.4 615 311 B S H 3<5S+ 0 0 43 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.757 102.0 49.4 -63.7 -22.4 -46.8 19.0 -38.4 616 312 B R T <<5S- 0 0 40 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.315 123.9-107.4 -94.8 8.0 -47.9 16.0 -40.4 617 313 B G T X 5S+ 0 0 35 -3,-2.2 3,-2.7 1,-0.1 4,-0.2 0.518 78.1 134.8 83.2 5.4 -51.5 17.3 -40.8 618 314 B E T 3 < + 0 0 135 -5,-1.6 3,-0.3 1,-0.3 4,-0.3 0.642 69.5 62.2 -65.3 -13.0 -53.0 14.8 -38.4 619 315 B D T 3> S+ 0 0 58 -5,-0.2 4,-2.4 -6,-0.2 3,-0.4 0.531 74.7 102.7 -80.6 -8.0 -54.9 17.8 -36.9 620 316 B D H <> S+ 0 0 76 -3,-2.7 4,-2.1 1,-0.3 5,-0.2 0.837 79.2 46.5 -51.1 -44.2 -56.7 18.3 -40.3 621 317 B F H > S+ 0 0 161 -3,-0.3 4,-1.9 -4,-0.2 -1,-0.3 0.899 111.1 51.0 -68.1 -41.4 -60.0 16.7 -39.3 622 318 B A H > S+ 0 0 58 -3,-0.4 4,-1.6 -4,-0.3 -1,-0.2 0.915 111.0 51.8 -57.9 -41.2 -60.2 18.6 -36.0 623 319 B N H X S+ 0 0 66 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.894 106.8 50.3 -63.4 -42.6 -59.5 21.8 -38.0 624 320 B R H X S+ 0 0 161 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.896 108.2 54.7 -65.0 -37.6 -62.3 21.2 -40.5 625 321 B L H X S+ 0 0 95 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.867 107.6 48.8 -63.2 -37.9 -64.7 20.6 -37.7 626 322 B L H X S+ 0 0 101 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.921 111.6 49.4 -66.9 -45.0 -63.8 24.0 -36.1 627 323 B S H X S+ 0 0 80 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.875 111.8 50.4 -57.0 -39.0 -64.3 25.8 -39.4 628 324 B A H X S+ 0 0 38 -4,-2.2 4,-2.9 2,-0.2 -2,-0.2 0.896 107.7 51.1 -71.5 -40.9 -67.6 24.0 -39.8 629 325 B X H X S+ 0 0 112 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.929 108.9 52.2 -60.8 -42.5 -68.8 25.0 -36.3 630 326 B R H < S+ 0 0 172 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.907 109.5 49.9 -57.2 -43.7 -67.9 28.6 -37.1 631 327 B Y H < S+ 0 0 191 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.915 109.5 52.4 -59.3 -50.2 -70.0 28.2 -40.3 632 328 B E H < 0 0 145 -4,-2.9 -2,-0.2 -5,-0.1 -1,-0.2 0.881 360.0 360.0 -48.4 -49.2 -72.9 26.8 -38.3 633 329 B F < 0 0 190 -4,-2.3 -3,-0.0 -5,-0.1 0, 0.0 -0.053 360.0 360.0-100.1 360.0 -73.0 29.7 -35.7