==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER POLYRIBONUCLEOTIDE TRANSFERASE 15-JUN-00 1E3H . COMPND 2 MOLECULE: GUANOSINE PENTAPHOSPHATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES ANTIBIOTICUS; . AUTHOR M.F.SYMMONS,G.H.JONES,B.F.LUISI . 601 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27493.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 415 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 125 20.8 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 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 47 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 161 26.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.2 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 2 1 1 0 0 0 0 0 0 0 2 0 1 1 2 0 0 0 1 0 0 1 0 0 0 1 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 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 PARALLEL BRIDGES PER LADDER . 4 1 0 2 2 0 6 2 1 1 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 1 1 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 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 N 0 0 161 0, 0.0 2,-0.3 0, 0.0 24,-0.0 0.000 360.0 360.0 360.0 75.7 39.5 5.9 29.5 2 4 A E - 0 0 136 246,-0.1 2,-0.4 22,-0.0 22,-0.0 -0.869 360.0-114.7-123.3 156.4 40.5 8.7 31.9 3 5 A T - 0 0 41 -2,-0.3 2,-0.3 22,-0.1 22,-0.2 -0.762 28.6-163.3 -93.2 132.1 38.5 10.6 34.5 4 6 A H E -A 24 0A 37 20,-3.1 20,-1.7 -2,-0.4 2,-0.3 -0.887 6.1-172.8-116.4 147.8 38.0 14.4 34.0 5 7 A Y E +A 23 0A 80 -2,-0.3 2,-0.3 18,-0.2 18,-0.2 -0.862 9.7 176.3-133.1 166.8 36.9 17.0 36.6 6 8 A A E -A 22 0A 5 16,-1.2 16,-3.1 -2,-0.3 2,-0.4 -0.918 17.2-142.8-167.5 145.6 35.9 20.7 36.7 7 9 A E E -A 21 0A 97 -2,-0.3 2,-0.6 14,-0.2 14,-0.2 -0.933 10.1-158.0-126.5 148.0 34.7 22.9 39.5 8 10 A A E -A 20 0A 0 12,-2.3 12,-2.1 -2,-0.4 2,-0.5 -0.958 20.9-150.8-119.7 106.5 32.2 25.7 40.0 9 11 A V E -A 19 0A 81 -2,-0.6 2,-0.7 10,-0.2 10,-0.2 -0.709 6.2-160.0 -83.7 123.3 33.1 27.8 43.1 10 12 A I E -A 18 0A 0 8,-2.9 8,-2.3 -2,-0.5 2,-0.7 -0.909 5.5-162.5-106.9 109.6 30.1 29.3 44.7 11 13 A D E +A 17 0A 105 -2,-0.7 6,-0.2 6,-0.2 3,-0.1 -0.828 19.6 168.7 -98.8 112.4 31.1 32.3 46.9 12 14 A N > - 0 0 1 4,-2.2 3,-1.9 -2,-0.7 5,-0.1 0.109 34.1-143.6-107.5 21.5 28.4 33.3 49.5 13 15 A G G > S+ 0 0 47 1,-0.3 3,-2.3 2,-0.2 -1,-0.3 -0.318 81.1 11.9 59.6-123.7 30.7 35.6 51.5 14 16 A A G 3 S+ 0 0 107 1,-0.3 -1,-0.3 -2,-0.1 3,-0.1 0.727 127.5 60.9 -59.6 -22.5 29.9 35.6 55.2 15 17 A F G < S- 0 0 64 -3,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.482 114.5-113.9 -84.2 -2.9 27.7 32.5 54.6 16 18 A G < - 0 0 29 -3,-2.3 -4,-2.2 -4,-0.1 2,-0.4 -0.299 25.4 -77.0 101.1 175.3 30.7 30.6 53.3 17 19 A T E -A 11 0A 80 -6,-0.2 2,-0.3 -5,-0.1 -6,-0.2 -0.931 40.7-180.0-117.9 140.1 31.9 29.0 50.0 18 20 A R E -A 10 0A 15 -8,-2.3 -8,-2.9 -2,-0.4 2,-0.4 -0.888 14.2-138.4-132.7 167.7 30.7 25.8 48.5 19 21 A T E -A 9 0A 26 -2,-0.3 21,-3.3 -10,-0.2 2,-0.6 -0.987 9.8-155.6-137.1 138.5 31.5 23.9 45.4 20 22 A I E -AB 8 39A 0 -12,-2.1 -12,-2.3 -2,-0.4 2,-0.5 -0.957 26.4-163.8-106.2 116.7 29.7 22.0 42.7 21 23 A R E -AB 7 38A 59 17,-2.2 17,-2.5 -2,-0.6 2,-0.3 -0.898 3.2-152.7-108.7 130.2 32.2 19.5 41.2 22 24 A F E -AB 6 37A 0 -16,-3.1 -16,-1.2 -2,-0.5 2,-0.3 -0.776 13.8-178.3-102.5 147.2 31.6 17.8 37.9 23 25 A E E +AB 5 36A 3 13,-2.1 13,-2.6 -2,-0.3 2,-0.3 -0.989 8.4 166.5-143.2 148.2 33.1 14.4 36.9 24 26 A T E +A 4 0A 6 -20,-1.7 -20,-3.1 -2,-0.3 11,-0.1 -0.966 49.7 56.9-158.8 145.4 33.0 12.2 33.8 25 27 A G S S+ 0 0 17 2,-0.4 -22,-0.1 -2,-0.3 4,-0.1 0.076 94.5 57.5 122.9 -28.0 34.9 9.2 32.7 26 28 A R S S+ 0 0 123 -22,-0.1 2,-0.3 1,-0.1 3,-0.3 0.779 93.7 60.8-107.2 -28.5 34.5 6.5 35.3 27 29 A L S S- 0 0 46 1,-0.2 -2,-0.4 2,-0.1 -1,-0.1 -0.806 109.7 -5.4-106.2 142.1 30.8 5.9 35.7 28 30 A A > + 0 0 47 -2,-0.3 3,-0.8 1,-0.1 -1,-0.2 0.917 65.3 173.4 46.6 63.1 28.2 4.7 33.1 29 31 A R T 3 + 0 0 138 -3,-0.3 -1,-0.1 1,-0.2 5,-0.1 0.494 66.7 66.2 -78.4 -2.9 30.5 4.6 30.1 30 32 A Q T 3 S+ 0 0 184 3,-0.1 -1,-0.2 20,-0.0 2,-0.1 0.641 81.0 94.0 -92.4 -15.0 28.0 3.0 27.8 31 33 A A S < S- 0 0 19 -3,-0.8 19,-0.2 1,-0.1 3,-0.2 -0.417 88.2-116.7 -73.9 153.0 25.6 6.0 27.8 32 34 A A S S+ 0 0 43 17,-0.5 2,-0.3 1,-0.2 18,-0.2 0.878 101.2 5.4 -55.8 -37.6 25.9 8.6 25.1 33 35 A G E S+ C 0 49A 0 16,-2.0 16,-3.3 113,-0.1 2,-0.3 -0.991 70.8 178.5-150.1 140.5 26.8 11.1 27.8 34 36 A S E + C 0 48A 3 -2,-0.3 2,-0.3 14,-0.2 14,-0.2 -0.999 5.5 164.2-146.4 140.7 27.4 10.7 31.5 35 37 A A E - C 0 47A 0 12,-2.4 12,-2.7 -2,-0.3 2,-0.4 -0.995 21.6-146.7-155.2 150.8 28.3 13.1 34.3 36 38 A V E -BC 23 46A 2 -13,-2.6 -13,-2.1 -2,-0.3 2,-0.4 -0.910 10.9-162.3-117.6 147.0 28.4 13.3 38.1 37 39 A A E -BC 22 45A 0 8,-2.1 8,-2.1 -2,-0.4 2,-0.3 -0.997 6.4-169.0-131.0 126.7 27.8 16.4 40.1 38 40 A Y E -BC 21 44A 27 -17,-2.5 -17,-2.2 -2,-0.4 2,-0.6 -0.881 16.2-147.0-113.7 149.4 28.8 16.7 43.8 39 41 A L E >> S-BC 20 43A 7 4,-1.7 3,-2.0 -2,-0.3 4,-1.7 -0.980 91.5 -20.8-114.2 113.2 27.9 19.5 46.2 40 42 A D T 34 S- 0 0 67 -21,-3.3 -1,-0.2 -2,-0.6 -20,-0.1 0.856 112.5 -76.1 51.5 40.8 30.9 19.9 48.5 41 43 A D T 34 S+ 0 0 105 -22,-0.3 -1,-0.3 1,-0.1 3,-0.1 0.743 127.9 84.9 45.3 28.6 32.0 16.3 47.6 42 44 A D T <4 S+ 0 0 75 -3,-2.0 2,-0.3 1,-0.3 -2,-0.2 0.721 76.1 50.9-119.7 -61.4 29.2 15.2 49.8 43 45 A T E < S-C 39 0A 0 -4,-1.7 -4,-1.7 82,-0.1 2,-0.4 -0.650 74.5-163.9 -82.2 140.9 25.9 15.1 48.0 44 46 A X E -CD 38 124A 17 80,-3.1 79,-1.7 -2,-0.3 80,-1.5 -0.990 17.8-178.2-138.4 133.7 26.1 13.2 44.7 45 47 A V E -CD 37 122A 0 -8,-2.1 -8,-2.1 -2,-0.4 2,-0.4 -0.995 11.5-157.7-130.3 125.0 23.9 13.0 41.6 46 48 A L E -CD 36 121A 27 75,-2.4 75,-2.9 -2,-0.4 2,-0.4 -0.854 11.9-170.0-101.2 135.8 24.7 10.7 38.6 47 49 A S E -CD 35 120A 0 -12,-2.7 -12,-2.4 -2,-0.4 2,-0.4 -0.991 6.9-174.9-131.0 133.8 23.2 11.6 35.3 48 50 A A E -CD 34 119A 21 71,-2.1 71,-2.5 -2,-0.4 2,-0.5 -0.993 5.9-163.1-129.1 131.3 23.2 9.6 32.1 49 51 A T E +CD 33 118A 0 -16,-3.3 -16,-2.0 -2,-0.4 -17,-0.5 -0.955 12.3 177.3-115.2 129.7 21.9 10.7 28.8 50 52 A T E - D 0 117A 55 67,-2.5 67,-2.5 -2,-0.5 2,-0.3 -0.896 11.2-157.8-127.8 158.3 21.0 8.3 26.0 51 53 A A E - D 0 116A 29 -2,-0.3 65,-0.2 65,-0.2 -19,-0.0 -0.993 28.0-103.3-138.0 144.0 19.6 8.7 22.5 52 54 A S - 0 0 24 63,-2.3 4,-0.1 -2,-0.3 62,-0.0 -0.335 28.8-124.0 -64.8 145.2 17.8 6.3 20.1 53 55 A K S S+ 0 0 187 1,-0.1 -1,-0.1 61,-0.1 61,-0.1 0.931 95.0 34.8 -54.9 -51.1 19.8 4.9 17.3 54 56 A N S S- 0 0 117 1,-0.1 61,-0.4 59,-0.1 -1,-0.1 -0.867 93.5-104.4-112.6 142.5 17.4 6.0 14.6 55 57 A P - 0 0 34 0, 0.0 2,-0.4 0, 0.0 59,-0.3 -0.137 21.8-135.4 -57.7 155.3 15.3 9.2 14.6 56 58 A K > + 0 0 59 57,-2.4 3,-1.1 1,-0.1 58,-0.0 -0.570 36.6 162.2-112.8 65.1 11.6 8.9 15.3 57 59 A D T 3 + 0 0 87 -2,-0.4 -1,-0.1 1,-0.3 57,-0.1 0.618 56.9 87.3 -61.4 -14.0 10.2 11.1 12.5 58 60 A Q T 3 S+ 0 0 139 -3,-0.1 -1,-0.3 55,-0.1 2,-0.3 0.445 83.2 81.2 -66.8 5.0 6.7 9.6 12.9 59 61 A L < - 0 0 58 -3,-1.1 3,-0.0 2,-0.1 -3,-0.0 -0.749 69.9-149.1-112.0 159.6 6.3 12.3 15.5 60 62 A D S S+ 0 0 121 -2,-0.3 2,-0.2 2,-0.0 -1,-0.1 0.620 82.0 39.7 -98.4 -19.8 5.5 16.0 15.3 61 63 A F S S- 0 0 105 52,-0.1 -2,-0.1 50,-0.0 0, 0.0 -0.693 95.5 -83.7-124.0 177.4 7.4 17.0 18.4 62 64 A F - 0 0 25 -2,-0.2 2,-1.1 46,-0.1 51,-0.1 -0.738 38.1-139.5 -86.5 120.9 10.7 16.3 20.1 63 65 A P + 0 0 16 0, 0.0 53,-2.8 0, 0.0 2,-0.4 -0.692 35.2 160.0 -86.9 96.6 10.6 13.2 22.4 64 66 A L E -e 116 0A 8 -2,-1.1 2,-0.4 51,-0.2 53,-0.2 -0.946 17.3-169.0-117.1 137.1 12.5 13.9 25.6 65 67 A T E -e 117 0A 53 51,-2.3 53,-3.0 -2,-0.4 2,-0.5 -0.992 2.4-166.4-130.9 129.0 12.1 12.0 28.8 66 68 A V E -e 118 0A 1 -2,-0.4 2,-0.4 51,-0.2 53,-0.2 -0.950 7.1-177.4-115.5 130.2 13.5 12.9 32.2 67 69 A D E -e 119 0A 48 51,-2.7 53,-2.8 -2,-0.5 2,-0.6 -0.989 11.4-159.9-128.6 135.2 13.6 10.5 35.1 68 70 A V E -e 120 0A 5 -2,-0.4 2,-0.7 51,-0.2 53,-0.2 -0.961 7.7-160.7-118.8 114.8 14.8 11.2 38.6 69 71 A E E -e 121 0A 79 51,-3.4 53,-2.8 -2,-0.6 2,-0.6 -0.850 2.9-159.5 -98.6 106.5 15.7 8.2 40.7 70 72 A E E -e 122 0A 22 -2,-0.7 2,-0.7 51,-0.2 53,-0.1 -0.750 6.7-158.3 -85.0 119.5 15.8 8.9 44.5 71 73 A R > - 0 0 66 51,-1.4 3,-2.6 -2,-0.6 4,-0.3 -0.885 10.2-152.6-102.7 116.3 17.9 6.2 46.2 72 74 A X G > >S+ 0 0 10 -2,-0.7 3,-1.8 1,-0.3 5,-1.7 0.750 93.4 70.7 -56.5 -24.3 17.1 5.9 49.9 73 75 A Y G > 5S+ 0 0 130 1,-0.3 3,-1.1 3,-0.2 -1,-0.3 0.721 82.0 73.9 -67.5 -14.7 20.6 4.6 50.6 74 76 A A G < 5S+ 0 0 11 -3,-2.6 51,-2.3 48,-0.3 -1,-0.3 0.760 103.4 39.0 -66.3 -23.3 21.7 8.2 49.8 75 77 A A G < 5S- 0 0 44 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.253 121.2-109.4-106.7 6.0 20.3 9.1 53.2 76 78 A G T < 5S+ 0 0 71 -3,-1.1 2,-0.3 1,-0.2 -3,-0.2 0.833 79.0 117.9 70.5 33.4 21.5 5.9 54.8 77 79 A K < - 0 0 100 -5,-1.7 -1,-0.2 0, 0.0 -2,-0.2 -0.973 64.8-121.4-137.6 150.2 18.1 4.3 55.3 78 80 A I - 0 0 128 -2,-0.3 7,-0.1 1,-0.1 6,-0.1 -0.691 49.6 -94.9 -83.9 133.0 16.2 1.3 54.1 79 81 A P - 0 0 18 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 -0.205 28.9-143.7 -49.1 134.1 13.0 2.2 52.2 80 82 A G + 0 0 47 308,-0.2 -2,-0.0 4,-0.1 6,-0.0 0.603 63.5 110.7 -78.3 -11.9 10.1 2.1 54.7 81 83 A S S > S- 0 0 57 307,-0.1 3,-2.1 1,-0.1 5,-0.0 -0.131 86.0-103.8 -61.4 160.8 7.6 0.7 52.2 82 84 A F T 3 S+ 0 0 185 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.843 124.1 48.8 -52.8 -39.0 6.2 -2.9 52.6 83 85 A F T 3 S- 0 0 165 2,-0.2 -1,-0.3 1,-0.0 -2,-0.1 0.402 102.4-134.2 -85.8 3.6 8.5 -4.0 49.8 84 86 A R S < S+ 0 0 152 -3,-2.1 2,-0.3 1,-0.1 -2,-0.1 0.779 74.9 100.4 47.9 32.8 11.5 -2.3 51.3 85 87 A R S S- 0 0 192 -7,-0.1 -2,-0.2 -13,-0.0 2,-0.2 -0.992 81.8-107.7-143.1 139.3 12.4 -1.0 47.8 86 88 A E + 0 0 65 -2,-0.3 -15,-0.0 1,-0.1 -8,-0.0 -0.513 48.3 163.3 -71.7 135.8 11.7 2.5 46.5 87 89 A G + 0 0 63 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 0.263 43.4 28.5-118.5-119.3 8.9 2.6 44.0 88 90 A R S S- 0 0 242 1,-0.1 -1,-0.3 -2,-0.0 0, 0.0 -0.313 92.4 -97.9 -55.2 122.1 6.6 5.3 42.4 89 91 A P - 0 0 75 0, 0.0 -1,-0.1 0, 0.0 -20,-0.1 0.041 35.3-116.7 -44.3 140.3 8.6 8.6 42.5 90 92 A S > - 0 0 23 -3,-0.1 4,-2.1 1,-0.1 5,-0.2 -0.125 30.5-101.2 -71.4 172.6 8.0 11.2 45.2 91 93 A E H > S+ 0 0 64 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.914 124.2 54.5 -63.3 -41.2 6.6 14.7 44.6 92 94 A D H > S+ 0 0 58 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.888 107.0 50.4 -59.4 -41.0 10.2 16.1 44.8 93 95 A A H > S+ 0 0 1 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.942 112.6 45.3 -63.7 -48.6 11.4 13.7 42.1 94 96 A I H X S+ 0 0 24 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.924 113.8 49.5 -62.1 -44.5 8.6 14.6 39.7 95 97 A L H X S+ 0 0 44 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.892 110.1 51.4 -62.6 -37.7 9.1 18.3 40.3 96 98 A T H X S+ 0 0 4 -4,-2.3 4,-1.6 -5,-0.2 -1,-0.2 0.840 104.6 57.5 -67.3 -33.2 12.8 17.9 39.7 97 99 A C H X S+ 0 0 4 -4,-1.9 4,-3.3 1,-0.2 -1,-0.2 0.945 109.7 44.8 -60.4 -46.8 12.0 16.2 36.4 98 100 A R H X S+ 0 0 29 -4,-1.9 4,-2.8 2,-0.2 -2,-0.2 0.866 107.0 57.2 -65.9 -37.9 10.1 19.2 35.4 99 101 A L H < S+ 0 0 13 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.839 115.7 39.8 -61.9 -31.0 12.8 21.6 36.6 100 102 A I H X S+ 0 0 2 -4,-1.6 4,-1.7 -3,-0.2 -2,-0.2 0.913 115.9 48.6 -82.3 -48.2 15.1 19.7 34.3 101 103 A D H X S+ 0 0 26 -4,-3.3 4,-2.5 1,-0.2 -2,-0.2 0.868 101.0 65.3 -61.7 -40.7 12.8 19.3 31.3 102 104 A R H < S+ 0 0 31 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.1 0.927 114.5 26.5 -52.6 -53.5 11.6 22.9 31.2 103 105 A P H > S+ 0 0 4 0, 0.0 4,-0.8 0, 0.0 -1,-0.2 0.806 122.8 53.8 -82.6 -25.5 14.9 24.4 30.2 104 106 A L H X S+ 0 0 4 -4,-1.7 4,-0.7 2,-0.2 3,-0.4 0.933 99.5 57.6 -73.5 -48.3 16.4 21.3 28.5 105 107 A R H >< S+ 0 0 76 -4,-2.5 3,-1.4 1,-0.2 -1,-0.1 0.928 109.0 44.7 -49.5 -55.8 13.6 20.5 26.0 106 108 A P H 34 S+ 0 0 49 0, 0.0 -1,-0.2 0, 0.0 -2,-0.2 0.806 101.6 70.9 -60.9 -29.3 13.7 23.9 24.2 107 109 A S H 3< S+ 0 0 7 -4,-0.8 44,-2.4 -3,-0.4 2,-0.2 0.706 77.9 95.7 -60.7 -23.8 17.5 23.8 24.1 108 110 A F B << S-F 150 0B 11 -3,-1.4 42,-0.3 -4,-0.7 3,-0.1 -0.525 91.5 -97.7 -75.2 137.0 17.5 21.1 21.5 109 111 A K > - 0 0 116 40,-2.9 3,-1.9 -2,-0.2 -1,-0.1 -0.256 46.1-103.9 -54.4 129.7 17.9 22.1 17.9 110 112 A K T 3 S+ 0 0 158 1,-0.2 -1,-0.1 -4,-0.1 3,-0.1 -0.324 106.8 36.7 -56.7 132.4 14.5 22.3 16.2 111 113 A G T 3 S+ 0 0 6 1,-0.4 147,-1.6 146,-0.2 -1,-0.2 0.104 76.7 139.0 110.2 -22.3 14.0 19.3 14.0 112 114 A L B < +G 257 0C 1 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0.804 89.4 72.6 -79.8 -31.0 21.5 34.5 40.0 231 233 A K H S+ 0 0 79 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.915 112.4 45.5 -56.4 -43.2 26.9 35.3 38.1 233 235 A F H X S+ 0 0 28 -4,-0.5 4,-2.4 -3,-0.3 -2,-0.2 0.918 110.8 52.8 -66.3 -43.2 26.5 31.8 39.6 234 236 A I H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.933 107.9 52.4 -58.1 -44.4 24.8 30.5 36.5 235 237 A K H X S+ 0 0 101 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.918 108.5 49.7 -58.0 -45.5 27.8 31.7 34.5 236 238 A V H X S+ 0 0 56 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.904 111.6 49.2 -60.8 -41.6 30.3 29.9 36.8 237 239 A L H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.907 112.5 46.9 -65.5 -41.8 28.3 26.7 36.5 238 240 A C H X S+ 0 0 4 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.907 111.4 51.8 -66.5 -41.0 28.1 26.9 32.7 239 241 A K H X S+ 0 0 140 -4,-2.6 4,-2.4 -5,-0.2 -2,-0.2 0.920 108.3 51.5 -61.4 -43.3 31.9 27.7 32.5 240 242 A A H X S+ 0 0 5 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.902 112.2 46.1 -61.4 -41.2 32.6 24.6 34.7 241 243 A Q H X S+ 0 0 3 -4,-1.9 4,-3.1 2,-0.2 5,-0.2 0.920 110.7 51.9 -68.1 -42.9 30.6 22.4 32.4 242 244 A A H X S+ 0 0 45 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.897 109.9 50.8 -60.2 -38.0 32.1 23.8 29.3 243 245 A D H X S+ 0 0 65 -4,-2.4 4,-2.1 -5,-0.2 -1,-0.2 0.904 110.6 48.9 -66.1 -39.6 35.5 23.1 30.8 244 246 A L H X S+ 0 0 1 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.939 111.9 47.7 -64.0 -48.9 34.5 19.5 31.6 245 247 A A H X S+ 0 0 23 -4,-3.1 4,-2.2 1,-0.2 5,-0.4 0.871 110.6 52.8 -61.8 -37.0 33.2 19.0 28.0 246 248 A A H < S+ 0 0 71 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.912 111.3 45.9 -65.3 -42.1 36.4 20.5 26.6 247 249 A K H < S+ 0 0 102 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.898 114.0 47.9 -66.8 -41.5 38.5 18.1 28.7 248 250 A A H < S- 0 0 20 -4,-2.5 -2,-0.2 -5,-0.1 -1,-0.2 0.866 83.3-167.6 -67.3 -37.8 36.4 15.1 27.8 249 251 A A < - 0 0 78 -4,-2.2 -3,-0.1 -5,-0.2 -4,-0.1 0.837 14.8-179.6 50.7 40.1 36.5 16.0 24.1 250 252 A K - 0 0 75 -5,-0.4 2,-0.1 1,-0.1 -1,-0.1 -0.260 31.8 -96.8 -64.5 158.9 33.7 13.4 23.3 251 253 A P - 0 0 108 0, 0.0 2,-1.0 0, 0.0 -1,-0.1 -0.457 25.1-122.6 -79.8 152.5 32.7 13.2 19.6 252 254 A T - 0 0 113 -2,-0.1 -105,-0.1 1,-0.0 -104,-0.1 -0.812 35.5-142.5 -96.5 98.2 29.7 15.0 18.1 253 255 A G - 0 0 36 -2,-1.0 2,-1.0 -107,-0.3 -1,-0.0 0.151 22.7 -94.3 -53.2 171.6 27.5 12.3 16.6 254 256 A E + 0 0 182 -106,-0.0 -1,-0.1 2,-0.0 -106,-0.0 -0.792 50.2 171.3 -94.4 98.0 25.5 12.5 13.4 255 257 A F - 0 0 49 -2,-1.0 -201,-0.0 -108,-0.1 -143,-0.0 -0.929 25.7-136.9-113.4 111.7 22.1 13.6 14.5 256 258 A P - 0 0 52 0, 0.0 -143,-0.6 0, 0.0 2,-0.4 -0.298 10.9-151.8 -65.0 146.7 19.7 14.5 11.6 257 259 A V B -G 112 0C 65 -145,-0.2 2,-0.3 -144,-0.1 -145,-0.2 -0.983 11.8-148.3-121.8 131.7 17.5 17.6 11.9 258 260 A F - 0 0 61 -147,-1.6 2,-0.3 -2,-0.4 3,-0.0 -0.761 7.3-130.7-106.0 149.3 14.1 17.7 10.0 259 261 A L - 0 0 122 -2,-0.3 3,-0.2 1,-0.1 -148,-0.1 -0.729 6.7-145.1 -94.1 142.3 12.2 20.6 8.5 260 262 A D S S- 0 0 92 -2,-0.3 2,-0.3 1,-0.3 57,-0.3 0.824 86.7 -7.7 -72.9 -30.9 8.5 21.0 9.3 261 263 A Y S S- 0 0 60 56,-0.1 -1,-0.3 55,-0.1 2,-0.1 -0.966 70.8-117.0-163.1 147.0 8.1 22.3 5.7 262 264 A Q > - 0 0 95 -2,-0.3 4,-1.0 -3,-0.2 3,-0.4 -0.461 39.7-108.0 -80.8 161.6 10.3 23.3 2.8 263 265 A D H > S+ 0 0 108 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.846 110.9 67.5 -62.7 -35.1 10.1 26.9 1.7 264 266 A D H > S+ 0 0 64 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.923 100.4 49.4 -51.8 -48.5 8.1 26.3 -1.5 265 267 A V H > S+ 0 0 0 -3,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.868 110.6 49.3 -61.7 -37.2 5.0 25.2 0.4 266 268 A L H X S+ 0 0 43 -4,-1.0 4,-1.9 -3,-0.2 -1,-0.2 0.872 113.7 45.9 -70.5 -35.5 5.1 28.2 2.7 267 269 A E H X S+ 0 0 131 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.888 114.7 48.7 -72.2 -38.9 5.4 30.7 -0.2 268 270 A A H X S+ 0 0 23 -4,-2.6 4,-2.0 -5,-0.3 -2,-0.2 0.987 113.6 44.7 -62.4 -60.5 2.7 28.8 -2.2 269 271 A L H X S+ 0 0 5 -4,-2.5 4,-2.4 1,-0.2 5,-0.3 0.870 113.0 51.8 -51.7 -44.6 0.2 28.8 0.7 270 272 A S H X S+ 0 0 26 -4,-1.9 4,-3.2 1,-0.2 3,-0.3 0.971 111.1 45.8 -58.8 -55.7 0.9 32.4 1.6 271 273 A A H < S+ 0 0 86 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.801 115.1 51.5 -57.0 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29.1 10.6 292 294 A E H >X S+ 0 0 57 -4,-0.8 4,-3.5 1,-0.2 3,-1.0 0.925 113.5 54.8 -52.9 -51.0 -13.7 31.2 8.3 293 295 A L H 3X S+ 0 0 10 -4,-2.2 4,-1.6 1,-0.3 -1,-0.2 0.907 106.5 49.3 -52.2 -48.5 -10.5 29.4 9.3 294 296 A D H 3< S+ 0 0 95 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.747 116.5 46.8 -64.4 -20.9 -12.0 26.0 8.4 295 297 A R H XX S+ 0 0 140 -4,-1.1 3,-3.2 -3,-1.0 4,-1.9 0.935 108.1 49.2 -84.2 -55.7 -13.0 27.6 5.1 296 298 A V H 3X S+ 0 0 4 -4,-3.5 4,-1.8 1,-0.3 5,-0.2 0.778 102.1 68.2 -55.3 -23.6 -9.7 29.3 4.2 297 299 A K H 3X S+ 0 0 93 -4,-1.6 4,-1.7 -5,-0.4 -1,-0.3 0.743 106.0 40.6 -65.8 -23.1 -8.3 25.9 4.9 298 300 A A H <> S+ 0 0 56 -3,-3.2 4,-1.9 2,-0.2 5,-0.3 0.907 108.0 56.1 -88.4 -55.2 -10.1 24.7 1.8 299 301 A L H X S+ 0 0 57 -4,-1.9 4,-1.6 1,-0.2 -2,-0.2 0.835 120.3 37.0 -45.4 -34.4 -9.5 27.7 -0.4 300 302 A A H X S+ 0 0 7 -4,-1.8 4,-2.7 -5,-0.3 5,-0.2 0.951 112.3 52.9 -82.7 -59.5 -5.8 26.9 0.3 301 303 A A H < S+ 0 0 49 -4,-1.7 -2,-0.2 -5,-0.2 -3,-0.2 0.616 114.4 51.2 -53.4 -9.7 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