==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 28-OCT-02 1N3I . COMPND 2 MOLECULE: PURINE NUCLEOSIDE PHOSPHORYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.LEWANDOWICZ,W.SHI,G.B.EVANS,P.C.TYLER,R.H.FURNEAUX, . 786 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26339.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 565 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 108 13.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 60 7.6 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 . 3 0.4 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 . 76 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 83 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 196 24.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.5 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 3 0 0 0 3 8 3 0 0 0 2 0 3 0 0 0 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 3 3 3 0 3 0 0 3 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 3 3 3 0 0 3 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 0 0 3 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 7 A D > 0 0 117 0, 0.0 4,-1.8 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 109.1 66.4 36.5 62.1 2 8 A P H > + 0 0 30 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.845 360.0 58.4 -59.2 -38.0 67.4 34.2 59.1 3 9 A D H > S+ 0 0 92 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.937 109.5 40.4 -59.5 -52.8 71.0 35.4 59.3 4 10 A E H > S+ 0 0 95 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.873 113.8 54.6 -66.1 -38.0 71.7 34.3 62.9 5 11 A L H X S+ 0 0 24 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.910 110.0 47.4 -61.8 -41.9 69.8 31.1 62.4 6 12 A A H X S+ 0 0 6 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.877 111.0 51.1 -66.8 -39.3 71.9 30.2 59.4 7 13 A R H X S+ 0 0 124 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.928 110.2 49.2 -64.4 -46.0 75.2 31.1 61.3 8 14 A R H X S+ 0 0 127 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.910 112.8 47.4 -59.6 -43.7 74.2 28.8 64.2 9 15 A A H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.934 111.7 50.9 -63.6 -44.5 73.3 26.0 61.8 10 16 A A H X S+ 0 0 11 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.857 107.1 54.0 -61.5 -36.9 76.6 26.5 60.0 11 17 A Q H X S+ 0 0 106 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.916 109.0 47.7 -65.0 -42.0 78.6 26.4 63.3 12 18 A V H X S+ 0 0 37 -4,-1.9 4,-2.5 2,-0.2 5,-0.3 0.904 110.1 53.4 -64.9 -39.9 77.0 23.1 64.2 13 19 A I H X S+ 0 0 3 -4,-2.3 4,-2.0 1,-0.2 6,-0.4 0.911 110.6 46.7 -60.7 -42.4 77.8 21.8 60.7 14 20 A A H X S+ 0 0 20 -4,-2.2 4,-1.5 1,-0.2 5,-0.2 0.900 113.4 49.1 -66.8 -40.3 81.5 22.8 61.1 15 21 A D H < S+ 0 0 113 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.849 116.2 40.7 -68.7 -35.9 81.6 21.2 64.6 16 22 A R H < S+ 0 0 103 -4,-2.5 -2,-0.2 -5,-0.1 -1,-0.2 0.788 120.7 40.7 -85.0 -29.0 80.1 17.9 63.5 17 23 A T H < S- 0 0 15 -4,-2.0 -2,-0.2 -5,-0.3 -3,-0.2 0.680 96.4-133.8 -91.0 -20.3 81.9 17.5 60.2 18 24 A G S < S+ 0 0 70 -4,-1.5 2,-0.6 -5,-0.3 -3,-0.1 0.547 71.2 118.3 77.8 5.4 85.3 18.7 61.5 19 25 A I - 0 0 24 -6,-0.4 -1,-0.2 -5,-0.2 -2,-0.2 -0.929 54.9-157.6-109.6 117.4 85.4 20.9 58.3 20 26 A G S S+ 0 0 71 -2,-0.6 2,-0.3 1,-0.2 -6,-0.1 0.750 77.1 17.2 -65.3 -24.7 85.5 24.6 58.9 21 27 A E - 0 0 121 -7,-0.1 2,-0.3 -8,-0.1 84,-0.2 -0.981 61.8-155.4-153.9 135.9 84.1 25.4 55.4 22 28 A H - 0 0 1 82,-2.7 54,-0.2 -2,-0.3 3,-0.1 -0.782 5.2-157.1-107.7 156.2 82.3 23.7 52.6 23 29 A D S S+ 0 0 52 52,-2.5 84,-1.5 -2,-0.3 85,-0.6 0.732 70.6 23.7-104.6 -29.0 82.4 24.8 48.9 24 30 A V E -ab 76 108A 1 51,-1.3 53,-2.9 82,-0.2 2,-0.4 -0.970 59.0-156.7-139.6 152.4 79.3 23.4 47.3 25 31 A A E -ab 77 109A 2 83,-2.1 85,-3.0 -2,-0.3 2,-0.4 -0.986 6.4-166.4-131.5 141.5 75.9 22.3 48.5 26 32 A V E -ab 78 110A 0 51,-2.7 53,-3.5 -2,-0.4 2,-0.6 -0.995 6.4-157.9-131.1 128.7 73.5 19.8 46.8 27 33 A V E -ab 79 111A 10 83,-2.8 85,-2.1 -2,-0.4 2,-0.5 -0.933 11.2-151.2-107.8 120.4 69.8 19.3 47.6 28 34 A L E -a 80 0A 2 51,-2.8 53,-1.3 -2,-0.6 3,-0.1 -0.809 19.7-168.6 -91.6 124.3 68.4 15.9 46.5 29 35 A G > - 0 0 1 -2,-0.5 3,-1.8 1,-0.2 4,-0.4 -0.050 40.7 -34.2 -97.0-161.4 64.7 16.1 45.7 30 36 A S T 3 S+ 0 0 14 1,-0.3 -1,-0.2 2,-0.2 192,-0.2 -0.357 131.2 12.2 -59.8 130.5 61.9 13.6 45.1 31 37 A G T 3 S+ 0 0 3 30,-0.2 -1,-0.3 -3,-0.1 216,-0.1 0.163 107.3 91.8 88.2 -17.7 63.2 10.6 43.2 32 38 A W X + 0 0 0 -3,-1.8 3,-1.8 1,-0.2 4,-0.4 0.498 50.8 100.0 -87.9 -5.1 66.9 11.6 43.8 33 39 A L G > S+ 0 0 73 -4,-0.4 3,-1.7 28,-0.4 4,-0.2 0.897 80.0 51.9 -49.2 -50.3 67.4 9.6 47.1 34 40 A P G 3 S+ 0 0 67 0, 0.0 3,-0.4 0, 0.0 4,-0.3 0.611 96.5 71.1 -66.5 -7.8 69.2 6.7 45.5 35 41 A A G < S+ 0 0 2 -3,-1.8 4,-0.5 1,-0.2 3,-0.3 0.580 74.1 87.5 -83.1 -8.9 71.7 9.0 43.7 36 42 A V S X S+ 0 0 37 -3,-1.7 3,-1.1 -4,-0.4 4,-0.4 0.853 80.1 57.6 -59.4 -40.0 73.4 9.9 47.0 37 43 A A G > S+ 0 0 78 -3,-0.4 3,-1.6 1,-0.2 -1,-0.2 0.881 98.1 59.2 -61.0 -42.0 75.9 7.1 47.0 38 44 A A G 3 S+ 0 0 59 -3,-0.3 -1,-0.2 -4,-0.3 -2,-0.2 0.668 88.3 76.1 -63.6 -16.6 77.5 7.9 43.6 39 45 A L G < S- 0 0 5 -3,-1.1 -1,-0.3 -4,-0.5 2,-0.2 0.796 112.6 -94.3 -65.4 -26.7 78.5 11.3 44.9 40 46 A G < - 0 0 28 -3,-1.6 -1,-0.3 -4,-0.4 31,-0.1 -0.763 53.4 -44.1 136.4 177.4 81.3 9.7 46.8 41 47 A S - 0 0 94 -2,-0.2 2,-0.1 29,-0.2 -4,-0.0 -0.716 59.2-132.5 -84.7 118.4 82.1 8.3 50.3 42 48 A P - 0 0 56 0, 0.0 27,-0.2 0, 0.0 3,-0.1 -0.394 13.8-161.1 -70.4 142.3 80.9 10.6 53.1 43 49 A T S S+ 0 0 80 25,-2.5 2,-0.3 1,-0.3 26,-0.1 0.597 84.3 21.6 -95.0 -15.1 83.1 11.6 56.0 44 50 A T E -C 68 0A 24 24,-1.0 24,-2.2 2,-0.0 2,-0.4 -0.981 60.4-178.8-153.3 138.7 80.1 12.5 58.0 45 51 A V E +C 67 0A 70 -2,-0.3 22,-0.2 22,-0.2 20,-0.0 -0.981 18.9 158.9-139.5 124.4 76.4 11.7 57.9 46 52 A L E -C 66 0A 3 20,-2.7 20,-3.0 -2,-0.4 2,-0.3 -0.963 44.4 -88.0-145.4 161.9 73.9 13.2 60.3 47 53 A P E >> -C 65 0A 70 0, 0.0 3,-1.9 0, 0.0 4,-0.5 -0.530 25.8-141.7 -72.1 129.2 70.1 13.9 60.8 48 54 A Q G >4 S+ 0 0 3 16,-2.5 3,-1.8 -2,-0.3 6,-0.2 0.893 101.2 67.7 -55.1 -38.4 69.0 17.2 59.3 49 55 A A G 34 S+ 0 0 59 15,-0.5 -1,-0.3 1,-0.3 5,-0.1 0.708 88.4 66.4 -54.7 -22.9 66.7 17.5 62.4 50 56 A E G <4 S+ 0 0 85 -3,-1.9 -1,-0.3 2,-0.1 -2,-0.2 0.836 86.2 87.3 -68.7 -32.3 69.8 17.8 64.6 51 57 A L S X< S- 0 0 4 -3,-1.8 3,-2.0 -4,-0.5 -42,-0.1 -0.460 90.3-102.7 -76.9 136.9 70.7 21.2 63.0 52 58 A P T 3 S+ 0 0 29 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.285 105.8 12.8 -56.2 133.7 69.3 24.5 64.4 53 59 A G T 3 S+ 0 0 20 1,-0.2 2,-0.8 -4,-0.1 43,-0.1 0.332 92.3 130.6 82.2 -8.2 66.5 25.8 62.2 54 60 A F < - 0 0 15 -3,-2.0 -1,-0.2 -6,-0.2 40,-0.1 -0.708 44.6-157.6 -86.8 110.9 66.1 22.6 60.2 55 61 A V - 0 0 33 -2,-0.8 3,-0.1 38,-0.3 -6,-0.1 -0.734 35.1-111.0 -79.9 125.3 62.5 21.4 60.0 56 62 A P - 0 0 67 0, 0.0 -1,-0.1 0, 0.0 26,-0.1 -0.348 29.3-112.7 -63.6 134.7 62.8 17.7 59.3 57 63 A P + 0 0 17 0, 0.0 26,-0.2 0, 0.0 -8,-0.1 -0.322 35.0 178.4 -61.0 149.4 61.7 16.6 55.8 58 64 A T + 0 0 104 24,-0.3 25,-0.1 2,-0.1 3,-0.1 0.567 40.0 106.3-129.1 -20.7 58.6 14.4 55.9 59 65 A A S > S- 0 0 10 23,-0.3 3,-1.3 1,-0.1 23,-0.1 -0.342 80.9 -98.6 -65.9 144.3 57.7 13.5 52.3 60 66 A A T 3 S+ 0 0 58 1,-0.2 -1,-0.1 -30,-0.0 3,-0.1 -0.356 110.4 34.8 -61.5 139.0 58.4 10.0 51.2 61 67 A G T 3 S+ 0 0 22 1,-0.2 2,-0.6 -31,-0.1 -28,-0.4 0.508 91.3 106.4 93.4 3.0 61.7 9.7 49.3 62 68 A H < - 0 0 17 -3,-1.3 -1,-0.2 1,-0.1 19,-0.2 -0.943 52.2-165.1-119.4 107.1 63.4 12.4 51.3 63 69 A A - 0 0 50 -2,-0.6 18,-0.2 -3,-0.1 -1,-0.1 0.782 23.6-139.2 -61.6 -32.5 66.0 10.9 53.7 64 70 A G + 0 0 13 16,-2.0 -16,-2.5 1,-0.3 -15,-0.5 0.872 55.6 132.0 72.8 36.0 66.3 14.0 55.9 65 71 A E E -CD 47 80A 80 15,-1.8 15,-2.3 -18,-0.3 2,-0.4 -0.837 49.4-145.8-120.4 159.8 70.1 13.6 56.2 66 72 A L E -CD 46 79A 2 -20,-3.0 -20,-2.7 -2,-0.3 2,-0.4 -0.992 20.6-173.8-122.5 129.4 73.1 15.9 55.8 67 73 A L E -CD 45 78A 10 11,-2.1 11,-3.4 -2,-0.4 2,-0.6 -0.945 19.7-146.8-125.2 147.2 76.3 14.4 54.4 68 74 A S E +CD 44 77A 0 -24,-2.2 -25,-2.5 -2,-0.4 -24,-1.0 -0.970 30.8 174.2-110.6 119.7 79.8 15.9 54.0 69 75 A V E - D 0 76A 1 7,-2.9 7,-3.2 -2,-0.6 2,-0.6 -0.990 31.5-132.1-134.5 132.7 81.4 14.4 50.9 70 76 A P E + D 0 75A 50 0, 0.0 2,-0.5 0, 0.0 5,-0.2 -0.724 30.0 175.8 -83.8 122.5 84.6 15.2 49.1 71 77 A I E > - D 0 74A 8 3,-2.1 3,-2.3 -2,-0.6 2,-0.2 -0.972 60.7 -42.3-128.2 116.6 84.0 15.6 45.4 72 78 A G T 3 S- 0 0 61 -2,-0.5 188,-0.1 1,-0.3 189,-0.1 -0.488 124.0 -27.0 64.7-131.1 86.9 16.6 43.2 73 79 A A T 3 S+ 0 0 99 187,-0.3 -1,-0.3 -2,-0.2 2,-0.2 0.358 122.7 96.6 -96.0 6.0 88.8 19.3 45.1 74 80 A H E < - D 0 71A 33 -3,-2.3 -3,-2.1 185,-0.0 2,-0.7 -0.601 69.0-137.3-101.0 156.7 85.6 20.3 46.9 75 81 A R E - D 0 70A 99 -5,-0.2 -52,-2.5 -2,-0.2 -51,-1.3 -0.960 35.9-157.3-107.0 113.6 84.0 19.6 50.3 76 82 A V E -aD 24 69A 0 -7,-3.2 -7,-2.9 -2,-0.7 2,-0.6 -0.838 16.3-148.4-107.1 131.4 80.4 19.1 49.5 77 83 A L E -aD 25 68A 3 -53,-2.9 -51,-2.7 -2,-0.4 2,-0.7 -0.824 17.8-159.8 -91.6 120.4 77.3 19.4 51.7 78 84 A V E -aD 26 67A 0 -11,-3.4 -11,-2.1 -2,-0.6 2,-1.1 -0.902 7.0-163.2-108.6 112.8 74.7 17.0 50.6 79 85 A L E -aD 27 66A 5 -53,-3.5 -51,-2.8 -2,-0.7 2,-1.2 -0.805 9.3-162.4 -93.9 96.4 71.1 17.8 51.7 80 86 A A E +aD 28 65A 6 -15,-2.3 -16,-2.0 -2,-1.1 -15,-1.8 -0.705 64.9 2.5 -83.4 95.4 69.4 14.5 51.2 81 87 A G - 0 0 3 -53,-1.3 2,-0.3 -2,-1.2 -53,-0.2 -0.094 70.0-146.3 106.5 152.6 65.7 15.5 51.2 82 88 A R - 0 0 15 -55,-0.1 -23,-0.3 -23,-0.1 -24,-0.3 -0.926 13.9-116.9-146.4 167.3 64.0 18.9 51.6 83 89 A I - 0 0 6 -2,-0.3 2,-0.3 11,-0.2 -2,-0.0 -0.702 29.9-143.3-104.0 163.0 60.9 20.5 53.0 84 90 A H > > - 0 0 6 -2,-0.3 3,-1.7 1,-0.1 5,-0.6 -0.909 22.0-119.2-129.0 156.9 58.2 22.1 50.9 85 91 A A G > 5S+ 0 0 23 116,-0.4 3,-2.3 -2,-0.3 -1,-0.1 0.843 110.8 66.1 -60.4 -34.6 55.9 25.1 51.2 86 92 A Y G 3 5S+ 0 0 20 115,-0.3 321,-0.3 92,-0.3 -1,-0.3 0.643 86.4 71.3 -64.4 -11.5 52.9 22.9 50.9 87 93 A E G < 5S- 0 0 27 -3,-1.7 -1,-0.3 319,-0.2 -2,-0.2 0.492 116.1-113.0 -81.4 -2.4 53.9 21.4 54.2 88 94 A G T < 5 + 0 0 69 -3,-2.3 2,-0.2 1,-0.3 -3,-0.1 0.370 68.4 137.3 91.1 -3.4 52.7 24.6 55.8 89 95 A H < - 0 0 60 -5,-0.6 -1,-0.3 1,-0.1 -2,-0.1 -0.485 62.0 -99.9 -81.1 147.8 56.0 26.1 57.0 90 96 A D >> - 0 0 95 -2,-0.2 3,-1.8 1,-0.1 4,-1.2 -0.284 36.0-113.4 -58.0 147.8 57.0 29.7 56.6 91 97 A L H 3> S+ 0 0 6 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.720 112.9 75.3 -60.6 -19.3 59.3 30.2 53.7 92 98 A R H 34 S+ 0 0 69 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.880 102.6 39.9 -57.7 -37.8 62.0 31.2 56.2 93 99 A Y H <4 S+ 0 0 92 -3,-1.8 -38,-0.3 2,-0.2 3,-0.2 0.823 109.9 58.8 -81.2 -32.6 62.3 27.5 57.0 94 100 A V H < S+ 0 0 8 -4,-1.2 4,-0.2 1,-0.2 -11,-0.2 0.866 115.9 34.4 -65.2 -36.8 61.9 26.4 53.4 95 101 A V S X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.460 92.8 94.6 -97.7 -1.3 65.0 28.3 52.4 96 102 A H H > S+ 0 0 2 -4,-0.4 4,-3.3 -3,-0.2 5,-0.3 0.898 78.5 58.2 -56.6 -44.6 67.0 27.9 55.6 97 103 A P H > S+ 0 0 19 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.930 109.5 44.4 -53.0 -46.5 68.9 24.8 54.3 98 104 A V H > S+ 0 0 2 -4,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.893 115.0 48.4 -65.2 -39.4 70.3 26.9 51.5 99 105 A R H X S+ 0 0 30 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.870 111.4 49.7 -69.0 -36.2 71.1 29.8 53.8 100 106 A A H X S+ 0 0 0 -4,-3.3 4,-1.3 2,-0.2 -2,-0.2 0.906 110.5 50.7 -67.3 -41.4 72.8 27.5 56.3 101 107 A A H <>S+ 0 0 3 -4,-2.4 5,-2.3 -5,-0.3 -2,-0.2 0.905 110.2 49.7 -62.6 -41.5 74.8 26.0 53.5 102 108 A R H ><5S+ 0 0 75 -4,-2.2 3,-1.8 1,-0.2 -1,-0.2 0.918 109.2 51.3 -62.9 -43.5 75.8 29.5 52.3 103 109 A A H 3<5S+ 0 0 49 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.755 104.9 58.2 -65.2 -23.4 76.8 30.4 55.9 104 110 A A T 3<5S- 0 0 10 -4,-1.3 -82,-2.7 -3,-0.2 -1,-0.3 0.433 132.4 -92.1 -84.9 -0.6 78.9 27.2 55.9 105 111 A G T < 5S+ 0 0 13 -3,-1.8 2,-0.4 1,-0.3 -3,-0.2 0.287 76.0 144.9 111.7 -10.3 80.8 28.5 52.9 106 112 A A < + 0 0 0 -5,-2.3 -1,-0.3 1,-0.2 -82,-0.2 -0.472 17.1 173.0 -68.9 120.8 79.0 27.1 49.9 107 113 A Q + 0 0 117 -84,-1.5 109,-2.8 -2,-0.4 2,-0.4 0.374 67.7 58.3-106.1 0.5 79.0 29.6 47.0 108 114 A I E -be 24 216A 15 -85,-0.6 -83,-2.1 107,-0.2 2,-0.5 -0.994 66.2-164.4-132.5 126.4 77.4 27.1 44.6 109 115 A M E -be 25 217A 2 107,-2.8 109,-2.7 -2,-0.4 2,-0.8 -0.949 4.8-161.9-112.9 123.8 74.0 25.5 45.1 110 116 A V E -be 26 218A 0 -85,-3.0 -83,-2.8 -2,-0.5 2,-0.6 -0.905 14.1-169.6-104.2 105.9 73.0 22.5 43.1 111 117 A L E -be 27 219A 1 107,-2.4 109,-2.3 -2,-0.8 2,-0.3 -0.873 4.8-175.6-101.5 117.3 69.2 22.2 43.5 112 118 A T E + e 0 220A 0 -85,-2.1 2,-0.3 -2,-0.6 109,-0.2 -0.789 9.1 158.7-109.8 154.5 67.6 19.0 42.2 113 119 A N E - e 0 221A 2 107,-1.9 109,-1.9 -2,-0.3 2,-0.3 -0.960 39.7-106.3-160.5 172.7 63.9 18.1 41.9 114 120 A A E - e 0 222A 18 -2,-0.3 2,-0.3 107,-0.2 87,-0.3 -0.792 43.1-179.6-102.8 151.4 61.4 15.9 40.3 115 121 A A E - e 0 223A 3 107,-2.1 109,-1.8 -2,-0.3 110,-0.8 -0.996 31.5-113.6-153.1 155.6 59.1 17.6 37.7 116 122 A G E -Fe 199 225A 5 83,-2.7 83,-1.7 -2,-0.3 2,-0.4 -0.729 39.1-123.3 -87.3 139.7 56.3 16.9 35.4 117 123 A G E +Fe 198 226A 0 108,-3.0 110,-3.4 -2,-0.4 81,-0.2 -0.728 35.7 166.9 -89.7 130.9 57.2 17.3 31.7 118 124 A L + 0 0 4 79,-3.0 2,-0.4 -2,-0.4 80,-0.2 0.684 53.7 85.0-110.1 -28.6 55.3 19.8 29.6 119 125 A R S > S- 0 0 74 78,-1.2 3,-2.7 1,-0.1 78,-0.1 -0.668 79.2-130.3 -82.1 127.7 57.5 20.1 26.5 120 126 A A T 3 S+ 0 0 110 -2,-0.4 -1,-0.1 1,-0.3 -3,-0.0 0.666 104.2 58.8 -47.3 -26.8 56.7 17.4 23.9 121 127 A D T 3 S+ 0 0 87 2,-0.1 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112.7 52.6 -63.2 -39.4 66.2 55.6 42.5 768 248 C A H X S+ 0 0 61 -4,-2.5 4,-1.6 -5,-0.2 -1,-0.2 0.921 110.2 47.4 -62.6 -44.3 68.9 57.1 40.3 769 249 C A H X S+ 0 0 19 -4,-2.6 4,-0.6 1,-0.2 -2,-0.2 0.894 111.0 52.3 -64.6 -39.8 66.8 56.8 37.2 770 250 C G H >X S+ 0 0 0 -4,-2.3 3,-1.0 1,-0.2 4,-0.8 0.894 106.1 53.9 -62.8 -39.3 63.9 58.4 39.1 771 251 C A H >< S+ 0 0 56 -4,-2.2 3,-0.5 1,-0.3 4,-0.5 0.871 100.9 59.5 -63.2 -37.8 66.0 61.3 40.1 772 252 C A H 3< S+ 0 0 71 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.704 118.6 30.6 -65.1 -19.1 67.0 62.0 36.5 773 253 C S H S+ 0 0 106 -4,-0.5 4,-2.3 2,-0.2 -1,-0.2 0.943 113.2 45.4 -62.9 -47.1 61.9 67.5 37.9 776 256 C R H > S+ 0 0 148 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.894 113.3 50.5 -63.2 -40.1 59.9 66.6 34.8 777 257 C M H X S+ 0 0 7 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.902 110.6 48.7 -65.6 -41.9 57.6 64.3 36.8 778 258 C G H X S+ 0 0 0 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.917 112.6 47.7 -64.1 -42.3 56.9 67.0 39.4 779 259 C A H X S+ 0 0 53 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.878 112.1 51.0 -65.5 -38.1 56.1 69.6 36.8 780 260 C L H X S+ 0 0 20 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.947 110.2 48.1 -64.0 -50.2 53.9 67.1 35.0 781 261 C L H X S+ 0 0 5 -4,-2.6 4,-2.9 1,-0.2 5,-0.3 0.910 111.6 50.7 -57.2 -45.7 51.9 66.2 38.2 782 262 C A H X S+ 0 0 20 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.906 113.6 44.5 -60.2 -43.9 51.5 69.9 39.0 783 263 C D H X S+ 0 0 68 -4,-2.1 4,-0.5 2,-0.2 -2,-0.2 0.891 116.4 45.9 -69.7 -40.4 50.2 70.8 35.5 784 264 C V H >< S+ 0 0 6 -4,-2.8 3,-1.5 1,-0.2 4,-0.4 0.951 111.7 50.2 -68.0 -49.7 47.9 67.7 35.3 785 265 C I H >< S+ 0 0 1 -4,-2.9 3,-2.0 1,-0.3 -1,-0.2 0.868 102.9 60.5 -57.7 -38.4 46.4 68.2 38.8 786 266 C A H 3< S+ 0 0 47 -4,-1.6 -187,-0.3 1,-0.3 -1,-0.3 0.741 99.6 58.7 -62.0 -21.4 45.6 71.8 38.2 787 267 C R T << 0 0 99 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.2 0.567 360.0 360.0 -84.3 -9.5 43.4 70.6 35.4 788 268 C F < 0 0 47 -3,-2.0 -1,-0.2 -4,-0.4 -2,-0.2 0.805 360.0 360.0 -67.3 360.0 41.3 68.6 37.7