==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 30-JUL-11 3T7G . COMPND 2 MOLECULE: UBIQUITIN-LIKE MODIFIER-ACTIVATING ENZYME ATG7; . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; . AUTHOR A.M.TAHERBHOY,S.W.TAIT,S.E.KAISER,A.H.WILLIAMS,A.DENG,A.NOUR . 581 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25983.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 383 65.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 115 19.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 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 . 51 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 102 17.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 2 2 1 0 2 2 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 0 5 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 . 2 2 4 4 0 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 2 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 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 S 0 0 141 0, 0.0 2,-0.6 0, 0.0 152,-0.0 0.000 360.0 360.0 360.0 -16.4 -5.3 -29.9 -1.0 2 4 A E - 0 0 87 152,-0.1 2,-0.3 150,-0.1 152,-0.2 -0.772 360.0-173.7 -92.3 116.4 -4.5 -33.5 0.1 3 5 A R E -A 153 0A 50 150,-2.9 150,-3.3 -2,-0.6 2,-0.6 -0.733 31.6-117.0-112.3 154.1 -1.3 -33.6 2.0 4 6 A V E -A 152 0A 91 -2,-0.3 148,-0.2 148,-0.2 2,-0.1 -0.818 47.9-114.3 -81.4 119.8 1.0 -36.3 3.5 5 7 A L - 0 0 18 146,-2.8 146,-0.3 -2,-0.6 2,-0.3 -0.355 36.5-173.6 -61.5 130.0 0.9 -35.6 7.3 6 8 A S - 0 0 78 -2,-0.1 2,-0.2 0, 0.0 -3,-0.0 -0.788 10.8-137.5-119.6 170.8 4.1 -34.5 8.9 7 9 A Y - 0 0 50 -2,-0.3 207,-0.2 205,-0.1 3,-0.0 -0.729 4.3-129.4-132.5 167.3 4.9 -34.0 12.5 8 10 A A B -g 214 0B 3 205,-2.3 207,-2.6 -2,-0.2 208,-0.2 -0.824 46.1 -84.4-115.7 155.3 6.5 -31.8 15.2 9 11 A P - 0 0 79 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.325 38.8-139.1 -58.4 141.0 8.9 -32.8 18.0 10 12 A A S S+ 0 0 6 130,-0.1 46,-0.7 1,-0.1 2,-0.3 0.851 70.8 4.4 -76.0 -36.7 6.8 -34.0 20.9 11 13 A F E -h 56 0C 9 44,-0.2 2,-0.4 129,-0.1 -1,-0.1 -0.944 55.1-140.7-143.0 160.3 8.7 -32.5 23.8 12 14 A K E -h 57 0C 89 44,-1.8 46,-3.2 -2,-0.3 2,-0.2 -0.999 30.3-127.6-122.9 135.0 11.6 -30.2 24.7 13 15 A S E +h 58 0C 7 -2,-0.4 2,-0.3 44,-0.2 46,-0.2 -0.500 25.1 177.1 -81.3 144.5 13.8 -31.1 27.7 14 16 A F E -h 59 0C 104 44,-2.6 46,-2.6 -2,-0.2 2,-0.8 -0.835 10.5-166.8-138.0 109.2 14.8 -28.9 30.6 15 17 A L E -h 60 0C 12 -2,-0.3 46,-0.2 44,-0.2 44,-0.1 -0.839 16.2-142.4 -96.7 110.1 16.9 -30.6 33.2 16 18 A D >> - 0 0 48 44,-2.6 3,-1.8 -2,-0.8 4,-1.2 -0.284 25.7-107.8 -63.9 151.6 17.0 -28.6 36.4 17 19 A T H 3> S+ 0 0 69 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.821 120.4 61.5 -45.2 -38.9 20.2 -28.4 38.4 18 20 A S H 3> S+ 0 0 16 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.796 97.1 58.4 -66.8 -27.0 18.6 -30.6 41.0 19 21 A F H <> S+ 0 0 1 -3,-1.8 4,-2.5 41,-0.4 -1,-0.2 0.940 110.1 42.3 -64.0 -45.8 18.1 -33.4 38.4 20 22 A F H X S+ 0 0 1 -4,-1.2 4,-2.3 2,-0.2 -2,-0.2 0.861 111.9 54.6 -72.8 -36.0 21.9 -33.5 37.8 21 23 A Q H X S+ 0 0 91 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.929 111.9 44.9 -57.1 -44.7 22.6 -33.2 41.5 22 24 A E H X S+ 0 0 37 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.881 110.8 52.9 -70.7 -39.3 20.3 -36.3 42.1 23 25 A L H X S+ 0 0 1 -4,-2.5 4,-3.1 2,-0.2 -1,-0.2 0.881 106.0 55.6 -57.3 -40.6 22.0 -38.1 39.2 24 26 A S H X S+ 0 0 5 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.938 107.1 48.3 -60.5 -45.8 25.3 -37.4 40.9 25 27 A R H X S+ 0 0 120 -4,-1.8 4,-1.3 1,-0.2 -2,-0.2 0.936 112.2 50.8 -57.8 -46.3 24.1 -39.1 44.0 26 28 A L H >X S+ 0 0 25 -4,-2.4 4,-1.1 1,-0.2 3,-0.6 0.936 109.5 48.8 -55.9 -52.1 22.9 -42.0 41.9 27 29 A K H >< S+ 0 0 18 -4,-3.1 3,-0.7 1,-0.3 -1,-0.2 0.895 107.3 54.5 -59.6 -42.3 26.2 -42.4 40.1 28 30 A L H >< S+ 0 0 101 -4,-2.3 3,-0.7 1,-0.3 -1,-0.3 0.791 104.7 57.2 -62.3 -26.4 28.2 -42.3 43.4 29 31 A D H << S+ 0 0 141 -4,-1.3 -1,-0.3 -3,-0.6 -2,-0.2 0.804 117.9 31.1 -71.9 -30.8 25.9 -45.2 44.5 30 32 A V T X< S+ 0 0 17 -4,-1.1 3,-1.6 -3,-0.7 -1,-0.2 -0.196 74.1 135.4-123.3 44.1 26.9 -47.3 41.5 31 33 A L T < S+ 0 0 101 -3,-0.7 -1,-0.1 1,-0.3 -2,-0.1 0.805 72.2 55.5 -62.3 -30.9 30.5 -46.2 40.9 32 34 A K T 3 S+ 0 0 120 -3,-0.2 -1,-0.3 -4,-0.1 2,-0.2 0.518 95.4 84.1 -82.0 -4.6 31.7 -49.8 40.4 33 35 A L S < S- 0 0 10 -3,-1.6 526,-0.2 1,-0.1 3,-0.1 -0.593 78.2-129.1 -99.6 160.4 29.2 -50.6 37.7 34 36 A D S S- 0 0 19 524,-2.9 52,-2.3 1,-0.3 53,-0.5 0.784 84.1 -29.8 -73.1 -28.4 29.4 -50.0 33.9 35 37 A S E -I 85 0D 10 523,-0.4 525,-1.9 50,-0.2 2,-0.3 -0.975 53.6-145.8-177.1 166.1 26.0 -48.4 33.9 36 38 A T E -I 84 0D 3 48,-1.7 48,-2.4 -2,-0.3 2,-0.4 -0.981 7.2-147.8-146.9 155.9 22.5 -48.3 35.6 37 39 A C E -I 83 0D 32 -2,-0.3 46,-0.2 46,-0.2 -2,-0.0 -0.985 20.6-179.0-130.8 122.2 19.0 -47.6 34.4 38 40 A Q E -I 82 0D 41 44,-2.5 44,-2.8 -2,-0.4 2,-0.1 -0.924 27.6-108.6-126.4 147.0 16.5 -46.0 36.7 39 41 A P E -I 81 0D 89 0, 0.0 2,-0.3 0, 0.0 42,-0.3 -0.382 31.8-168.0 -73.3 147.6 12.8 -45.0 36.3 40 42 A L E -I 80 0D 1 40,-2.5 40,-2.6 81,-0.1 2,-0.4 -0.963 7.1-163.0-129.7 152.1 11.6 -41.4 36.0 41 43 A T E -I 79 0D 44 23,-2.2 2,-0.4 -2,-0.3 38,-0.2 -1.000 5.9-176.3-133.9 137.4 8.3 -39.7 36.1 42 44 A V E -I 78 0D 9 36,-2.5 36,-3.0 -2,-0.4 2,-0.7 -0.986 20.5-139.5-127.3 143.1 7.3 -36.3 34.9 43 45 A N E -I 77 0D 52 -2,-0.4 2,-0.3 16,-0.2 16,-0.2 -0.901 23.4-144.4-103.0 110.8 3.9 -34.5 35.3 44 46 A L E -I 76 0D 1 32,-3.1 32,-2.3 -2,-0.7 2,-0.7 -0.599 6.5-156.3 -80.3 134.3 3.1 -32.7 32.0 45 47 A D + 0 0 49 -2,-0.3 3,-0.3 12,-0.3 30,-0.1 -0.901 15.7 174.5-108.3 102.0 1.3 -29.3 32.2 46 48 A L S S+ 0 0 13 -2,-0.7 195,-0.4 28,-0.3 3,-0.3 0.521 73.5 61.0 -89.6 -3.5 -0.5 -28.9 28.9 47 49 A H S S+ 0 0 74 1,-0.2 -1,-0.2 193,-0.1 2,-0.1 0.665 102.3 49.3 -91.1 -22.8 -2.3 -25.7 30.0 48 50 A N + 0 0 118 -3,-0.3 -1,-0.2 2,-0.0 -3,-0.1 -0.393 68.7 147.9-120.7 57.3 0.8 -23.6 30.7 49 51 A I - 0 0 36 -3,-0.3 7,-0.1 -2,-0.1 -3,-0.0 -0.789 58.5-101.8 -88.1 126.6 3.0 -24.0 27.6 50 52 A P > - 0 0 66 0, 0.0 3,-1.3 0, 0.0 5,-0.1 -0.175 24.9-127.3 -48.7 135.5 5.1 -20.8 26.9 51 53 A K T 3 S+ 0 0 113 1,-0.3 -2,-0.0 3,-0.0 -3,-0.0 0.751 110.8 47.6 -57.6 -24.3 3.5 -18.9 24.0 52 54 A S T 3 S+ 0 0 113 2,-0.0 -1,-0.3 0, 0.0 2,-0.1 0.562 93.2 93.0 -95.9 -12.0 6.9 -18.9 22.3 53 55 A A < - 0 0 25 -3,-1.3 3,-0.1 1,-0.1 -4,-0.0 -0.434 66.0-145.3 -77.8 160.2 7.6 -22.6 22.7 54 56 A D S S+ 0 0 84 1,-0.1 154,-2.9 -2,-0.1 155,-0.9 0.483 75.9 3.6-102.1 -9.5 6.7 -25.2 20.0 55 57 A Q B S-N 207 0E 19 152,-0.3 152,-0.2 153,-0.2 -44,-0.2 -0.969 94.5 -60.3-163.5 174.4 5.8 -28.0 22.3 56 58 A V E -h 11 0C 0 150,-2.4 -44,-1.8 -46,-0.7 2,-0.2 -0.437 51.8-128.0 -65.9 133.9 5.4 -29.1 25.9 57 59 A P E -h 12 0C 49 0, 0.0 2,-0.7 0, 0.0 -12,-0.3 -0.548 6.0-138.7 -77.7 147.9 8.6 -28.9 28.0 58 60 A L E -h 13 0C 0 -46,-3.2 -44,-2.6 -2,-0.2 2,-0.9 -0.903 21.4-163.9-103.7 97.9 9.8 -31.9 30.0 59 61 A F E -h 14 0C 113 -2,-0.7 2,-0.4 -46,-0.2 -16,-0.2 -0.758 9.5-169.2 -92.4 104.4 10.8 -30.2 33.3 60 62 A L E +h 15 0C 0 -46,-2.6 -44,-2.6 -2,-0.9 -41,-0.4 -0.767 13.3 159.1-102.4 137.7 13.0 -32.8 35.1 61 63 A T > - 0 0 12 -2,-0.4 3,-1.5 -43,-0.2 4,-0.4 -0.794 59.5 -81.6-140.2-178.3 14.2 -32.4 38.7 62 64 A N G > S+ 0 0 47 1,-0.3 3,-1.4 -2,-0.2 4,-0.2 0.857 126.7 62.3 -56.3 -31.8 15.5 -34.6 41.6 63 65 A R G > S+ 0 0 113 1,-0.3 3,-1.6 2,-0.2 5,-0.5 0.721 84.0 74.4 -70.1 -19.9 11.9 -35.4 42.2 64 66 A S G < S+ 0 0 8 -3,-1.5 -23,-2.2 1,-0.3 -1,-0.3 0.745 93.1 55.9 -61.3 -24.4 11.5 -37.0 38.8 65 67 A F G < S+ 0 0 37 -3,-1.4 -1,-0.3 -4,-0.4 2,-0.2 0.582 102.5 75.3 -81.0 -11.9 13.5 -40.0 40.3 66 68 A E S < S- 0 0 74 -3,-1.6 2,-0.7 -4,-0.2 -25,-0.1 -0.560 84.9-118.1-109.7 164.8 11.0 -40.4 43.1 67 69 A K + 0 0 110 -2,-0.2 2,-0.1 2,-0.1 -3,-0.1 -0.342 52.0 166.5 -96.0 52.5 7.5 -41.8 43.6 68 70 A H - 0 0 96 -2,-0.7 2,-0.6 -5,-0.5 3,-0.2 -0.375 42.4-144.0 -69.2 141.4 5.9 -38.5 44.7 69 71 A N + 0 0 111 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.1 -0.394 64.0 126.1 -91.7 52.5 2.2 -37.9 44.8 70 72 A N + 0 0 41 -2,-0.6 -1,-0.2 2,-0.0 2,-0.1 0.221 25.6 134.4-101.1 13.1 3.0 -34.4 43.7 71 73 A K - 0 0 67 -3,-0.2 2,-0.2 1,-0.1 3,-0.1 -0.418 43.9-145.8 -69.0 134.2 0.7 -34.2 40.6 72 74 A R > - 0 0 174 1,-0.1 3,-1.9 -2,-0.1 -1,-0.1 -0.576 40.2 -70.0 -90.9 163.7 -1.4 -31.1 40.2 73 75 A T T 3 S+ 0 0 115 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 -0.222 118.4 9.6 -56.8 137.6 -4.9 -31.1 38.8 74 76 A N T 3 S+ 0 0 51 97,-0.3 -28,-0.3 1,-0.2 -1,-0.3 0.279 93.1 137.9 75.1 -9.4 -5.1 -31.8 35.0 75 77 A E < - 0 0 17 -3,-1.9 -1,-0.2 -30,-0.1 -30,-0.2 -0.431 49.0-136.5 -69.9 145.2 -1.4 -32.8 34.9 76 78 A V E -I 44 0D 0 -32,-2.3 -32,-3.1 -2,-0.1 2,-0.2 -0.879 12.7-137.1-106.5 111.3 -0.5 -35.8 32.8 77 79 A P E -I 43 0D 35 0, 0.0 2,-0.4 0, 0.0 -34,-0.2 -0.472 20.3-169.9 -68.5 137.6 1.9 -38.2 34.2 78 80 A L E -I 42 0D 3 -36,-3.0 -36,-2.5 -2,-0.2 2,-0.3 -0.998 8.5-148.6-127.2 128.9 4.5 -39.5 31.8 79 81 A Q E +I 41 0D 103 -2,-0.4 42,-0.8 40,-0.4 2,-0.2 -0.758 31.6 136.4 -97.5 144.8 6.9 -42.4 32.6 80 82 A G E -Ij 40 121D 15 -40,-2.6 -40,-2.5 -2,-0.3 2,-0.3 -0.765 34.0-125.3-154.6-154.7 10.4 -42.8 31.4 81 83 A S E -Ij 39 122D 25 40,-1.1 42,-2.3 -42,-0.3 2,-0.5 -0.986 9.3-126.9-160.0 160.6 13.9 -43.7 32.5 82 84 A I E -Ij 38 123D 2 -44,-2.8 -44,-2.5 -2,-0.3 2,-0.7 -0.981 14.0-161.8-115.2 130.2 17.5 -42.6 32.7 83 85 A F E -Ij 37 124D 6 40,-3.3 42,-2.4 -2,-0.5 2,-0.5 -0.936 15.7-166.0-110.5 107.6 20.3 -44.8 31.4 84 86 A N E -Ij 36 125D 1 -48,-2.4 -48,-1.7 -2,-0.7 2,-0.4 -0.860 7.3-154.1-105.5 122.5 23.5 -43.5 32.9 85 87 A F E -Ij 35 126D 5 40,-3.1 42,-0.5 -2,-0.5 -50,-0.2 -0.781 7.2-157.2 -91.8 131.9 26.9 -44.6 31.5 86 88 A N S S+ 0 0 20 -52,-2.3 2,-0.4 -2,-0.4 -51,-0.1 0.591 82.4 57.0 -84.8 -7.8 29.9 -44.5 33.9 87 89 A V S >> S- 0 0 36 -53,-0.5 4,-1.6 1,-0.1 3,-1.0 -0.987 73.7-146.2-126.4 125.6 32.3 -44.3 31.0 88 90 A L H 3> S+ 0 0 44 -2,-0.4 4,-2.7 1,-0.3 5,-0.2 0.861 98.8 59.6 -59.0 -39.0 32.1 -41.6 28.4 89 91 A D H 3> S+ 0 0 95 2,-0.2 4,-2.4 1,-0.2 -1,-0.3 0.852 104.2 50.8 -55.6 -37.2 33.3 -43.9 25.6 90 92 A E H <> S+ 0 0 23 -3,-1.0 4,-1.3 2,-0.2 -1,-0.2 0.936 110.2 49.2 -70.5 -44.5 30.4 -46.2 26.2 91 93 A F H < S+ 0 0 0 -4,-1.6 3,-0.4 1,-0.2 -2,-0.2 0.937 114.2 46.7 -51.3 -49.6 28.0 -43.2 26.0 92 94 A K H < S+ 0 0 44 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.903 115.4 43.9 -64.2 -43.2 29.6 -42.1 22.8 93 95 A N H < S+ 0 0 44 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.548 79.8 121.2 -85.9 -9.6 29.6 -45.5 21.1 94 96 A L S < S- 0 0 9 -4,-1.3 2,-1.1 -3,-0.4 3,-0.1 -0.321 73.3-118.3 -52.4 131.4 26.1 -46.6 22.0 95 97 A D > - 0 0 14 1,-0.2 4,-2.3 2,-0.1 5,-0.2 -0.647 30.6-166.2 -74.2 101.7 24.2 -47.2 18.8 96 98 A K H > S+ 0 0 8 -2,-1.1 4,-2.4 1,-0.2 5,-0.2 0.824 80.5 51.5 -66.4 -33.0 21.5 -44.6 19.2 97 99 A Q H > S+ 0 0 69 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.947 112.2 45.3 -68.9 -46.7 19.2 -45.9 16.6 98 100 A L H > S+ 0 0 57 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.906 113.9 51.5 -62.7 -38.0 19.1 -49.4 17.9 99 101 A F H X S+ 0 0 2 -4,-2.3 4,-1.6 2,-0.2 3,-0.2 0.960 112.7 42.5 -65.7 -51.8 18.7 -48.1 21.4 100 102 A L H X S+ 0 0 3 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.879 110.5 59.6 -63.2 -37.0 15.7 -45.9 20.6 101 103 A H H X S+ 0 0 62 -4,-2.6 4,-2.1 -5,-0.2 -1,-0.2 0.913 104.3 48.9 -54.6 -46.9 14.3 -48.7 18.4 102 104 A Q H X S+ 0 0 12 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.862 109.1 52.4 -64.5 -36.3 14.2 -51.0 21.4 103 105 A R H X S+ 0 0 10 -4,-1.6 4,-1.9 1,-0.2 -2,-0.2 0.918 109.0 51.4 -63.8 -41.4 12.4 -48.3 23.5 104 106 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.893 105.1 55.4 -58.7 -41.2 9.8 -48.0 20.7 105 107 A L H X S+ 0 0 22 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.894 106.7 50.8 -64.6 -36.2 9.3 -51.8 20.8 106 108 A E H X S+ 0 0 46 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.896 110.3 48.8 -64.5 -42.4 8.5 -51.5 24.5 107 109 A C H X S+ 0 0 2 -4,-1.9 4,-3.1 2,-0.2 -2,-0.2 0.899 111.4 51.6 -60.8 -42.7 6.0 -48.7 23.8 108 110 A W H X S+ 0 0 8 -4,-2.7 4,-2.0 2,-0.2 -2,-0.2 0.935 108.7 48.5 -59.0 -48.1 4.5 -50.9 21.1 109 111 A E H X S+ 0 0 98 -4,-2.4 4,-0.5 1,-0.2 -1,-0.2 0.878 116.4 44.1 -63.9 -37.0 4.1 -53.9 23.3 110 112 A D H >X S+ 0 0 82 -4,-2.1 4,-2.2 1,-0.2 3,-0.9 0.901 110.7 56.6 -68.9 -41.9 2.4 -51.7 25.9 111 113 A G H 3< S+ 0 0 1 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.818 99.2 56.5 -62.6 -34.8 0.3 -49.9 23.3 112 114 A I H 3< S+ 0 0 45 -4,-2.0 -1,-0.2 1,-0.2 3,-0.2 0.711 112.7 42.7 -76.3 -15.5 -1.3 -53.0 21.9 113 115 A K H << S+ 0 0 181 -3,-0.9 2,-0.3 -4,-0.5 -2,-0.2 0.777 139.0 5.2 -89.5 -36.0 -2.6 -53.9 25.4 114 116 A D >< - 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