==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 28-JUL-07 2QRJ . COMPND 2 MOLECULE: SACCHAROPINE DEHYDROGENASE, NAD+, L-LYSINE- . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; . AUTHOR B.ANDI,H.XU,P.F.COOK,A.H.WEST . 365 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16503.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 240 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 30 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 26.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 1 0 0 1 0 1 1 0 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 3 5 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 PARALLEL BRIDGES PER LADDER . 2 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 A 0 0 119 0, 0.0 2,-0.4 0, 0.0 31,-0.1 0.000 360.0 360.0 360.0 9.4 18.5 22.6 -27.6 2 4 A V - 0 0 10 29,-0.2 31,-2.3 67,-0.0 2,-0.5 -0.981 360.0-156.1-135.7 135.7 15.7 24.1 -25.5 3 5 A T E -a 33 0A 26 65,-0.4 67,-2.9 -2,-0.4 2,-0.4 -0.967 16.5-164.2-105.4 125.1 15.3 25.7 -22.0 4 6 A L E -ab 34 70A 0 29,-3.1 31,-2.8 -2,-0.5 2,-0.5 -0.915 4.4-160.3-107.7 140.9 11.9 25.5 -20.4 5 7 A H E -ab 35 71A 0 65,-2.9 67,-3.4 -2,-0.4 2,-1.0 -0.957 10.6-146.7-122.7 107.6 10.8 27.7 -17.5 6 8 A L E -ab 36 72A 8 29,-3.1 31,-2.4 -2,-0.5 67,-0.2 -0.672 18.6-146.1 -77.5 104.1 7.8 26.5 -15.5 7 9 A R - 0 0 7 65,-2.8 2,-0.4 -2,-1.0 11,-0.3 -0.453 16.3-115.7 -67.8 133.2 6.0 29.6 -14.2 8 10 A A - 0 0 12 -2,-0.2 -1,-0.1 50,-0.1 30,-0.1 -0.608 36.4-114.3 -66.6 126.1 4.3 29.5 -10.7 9 11 A E - 0 0 9 -2,-0.4 32,-0.3 7,-0.2 4,-0.1 -0.296 31.2-177.7 -61.6 142.7 0.5 29.9 -11.1 10 12 A T + 0 0 67 66,-0.4 -1,-0.1 2,-0.1 3,-0.1 0.620 44.6 113.0-117.2 -18.8 -1.1 33.1 -9.7 11 13 A K S > S- 0 0 66 65,-0.3 3,-2.1 1,-0.1 64,-0.1 -0.340 88.7 -90.5 -50.7 126.5 -4.9 32.6 -10.4 12 14 A P T 3 S- 0 0 101 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.184 103.5 -4.9 -56.2 127.8 -6.3 32.2 -6.8 13 15 A L T 3 S+ 0 0 83 1,-0.2 2,-0.7 -3,-0.1 -2,-0.1 0.517 86.2 148.5 69.4 12.2 -6.4 28.5 -5.7 14 16 A E < + 0 0 3 -3,-2.1 -1,-0.2 1,-0.1 -5,-0.1 -0.697 16.9 173.7 -77.1 112.8 -5.2 27.1 -9.1 15 17 A A + 0 0 8 -2,-0.7 28,-2.6 306,-0.2 29,-0.3 0.356 39.4 100.0-106.3 -3.2 -3.2 24.0 -8.0 16 18 A R - 0 0 8 26,-0.2 2,-0.3 27,-0.1 -7,-0.2 -0.397 55.5-149.4 -79.4 165.4 -2.4 22.4 -11.4 17 19 A A - 0 0 5 307,-0.4 315,-0.2 308,-0.1 56,-0.1 -0.994 17.0-138.2-133.5 146.6 1.0 22.7 -13.2 18 20 A A S S+ 0 0 0 -2,-0.3 2,-0.4 -11,-0.3 317,-0.1 0.810 98.4 37.1 -71.2 -32.6 1.7 22.6 -17.0 19 21 A L S S- 0 0 0 53,-0.1 -1,-0.1 -3,-0.0 310,-0.1 -0.981 77.6-156.6-118.8 133.4 4.7 20.4 -16.4 20 22 A T > - 0 0 0 -2,-0.4 4,-2.8 308,-0.2 5,-0.2 -0.656 36.5-102.9-100.0 160.7 4.7 17.6 -13.8 21 23 A P H > S+ 0 0 12 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.897 123.7 52.3 -48.4 -40.1 7.8 16.2 -12.2 22 24 A T H > S+ 0 0 67 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.920 111.3 44.7 -64.6 -45.7 7.4 13.1 -14.5 23 25 A T H > S+ 0 0 1 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.892 111.5 53.9 -70.0 -34.8 7.2 15.2 -17.6 24 26 A V H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.904 108.9 49.5 -57.5 -45.6 10.2 17.3 -16.5 25 27 A K H X S+ 0 0 137 -4,-2.2 4,-1.7 -5,-0.2 -2,-0.2 0.937 111.3 48.9 -62.6 -47.8 12.3 14.1 -16.0 26 28 A K H X S+ 0 0 90 -4,-2.2 4,-1.2 2,-0.2 -1,-0.2 0.837 111.5 49.8 -57.5 -38.6 11.3 12.9 -19.5 27 29 A L H <>S+ 0 0 0 -4,-2.0 5,-2.3 2,-0.2 3,-0.3 0.911 107.9 52.0 -70.5 -43.7 12.2 16.3 -21.0 28 30 A I H ><5S+ 0 0 57 -4,-2.5 3,-1.0 1,-0.2 -2,-0.2 0.837 106.5 56.4 -60.1 -31.8 15.6 16.4 -19.3 29 31 A A H 3<5S+ 0 0 86 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.841 104.5 51.4 -67.3 -36.8 16.2 12.9 -20.8 30 32 A K T 3<5S- 0 0 152 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.344 133.4 -92.3 -80.7 4.6 15.6 14.3 -24.3 31 33 A G T < 5S+ 0 0 51 -3,-1.0 -3,-0.2 1,-0.3 -29,-0.2 0.438 76.0 143.8 104.3 1.9 18.1 17.0 -23.6 32 34 A F < - 0 0 13 -5,-2.3 2,-0.5 -6,-0.1 -1,-0.3 -0.371 44.4-137.6 -73.7 149.4 16.1 19.9 -22.2 33 35 A K E -a 3 0A 99 -31,-2.3 -29,-3.1 -2,-0.1 2,-0.5 -0.932 26.7-165.5 -98.7 132.5 17.1 22.4 -19.5 34 36 A I E -a 4 0A 2 -2,-0.5 21,-2.5 19,-0.3 2,-0.4 -0.975 14.0-170.5-130.4 119.0 14.2 23.0 -17.1 35 37 A Y E -ac 5 55A 32 -31,-2.8 -29,-3.1 -2,-0.5 2,-0.4 -0.853 11.0-164.2 -98.2 142.0 13.8 25.7 -14.5 36 38 A V E -ac 6 56A 1 19,-2.5 21,-2.5 -2,-0.4 2,-0.2 -0.984 14.3-132.8-132.2 124.1 10.9 25.4 -12.1 37 39 A E E - c 0 57A 6 -31,-2.4 2,-1.1 -2,-0.4 22,-0.1 -0.482 28.4-109.8 -74.5 144.7 9.6 28.2 -9.9 38 40 A D - 0 0 75 19,-2.1 21,-0.4 -2,-0.2 -1,-0.1 -0.628 44.2-166.2 -75.1 97.4 8.9 27.5 -6.3 39 41 A S - 0 0 19 -2,-1.1 3,-0.3 5,-0.2 7,-0.1 -0.793 26.7-168.7-102.6 116.7 5.1 27.7 -6.3 40 42 A P S S+ 0 0 122 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.772 93.0 52.0 -66.6 -20.5 3.1 27.9 -3.0 41 43 A Q S S+ 0 0 59 -32,-0.3 -31,-0.1 -27,-0.0 -2,-0.0 0.712 85.9 106.3 -86.7 -27.2 -0.1 27.1 -5.1 42 44 A S - 0 0 26 -3,-0.3 -26,-0.2 1,-0.1 -27,-0.1 -0.257 65.7-143.6 -66.3 137.4 1.1 24.0 -6.8 43 45 A T S S+ 0 0 35 -28,-2.6 2,-0.4 2,-0.1 -1,-0.1 0.636 89.3 73.7 -65.1 -16.9 -0.1 20.6 -5.9 44 46 A F S S- 0 0 4 -29,-0.3 -5,-0.2 280,-0.1 2,-0.2 -0.834 81.0-136.4 -98.8 136.8 3.5 19.4 -6.7 45 47 A N >> - 0 0 81 -2,-0.4 4,-1.3 1,-0.1 3,-0.6 -0.539 20.5-113.4 -92.0 163.6 6.2 20.3 -4.3 46 48 A I H 3> S+ 0 0 51 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.792 112.8 63.3 -64.7 -23.4 9.8 21.5 -5.2 47 49 A N H 3> S+ 0 0 72 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.911 100.3 52.8 -66.3 -39.7 11.4 18.3 -3.9 48 50 A E H <> S+ 0 0 39 -3,-0.6 4,-1.2 1,-0.2 -1,-0.2 0.902 111.7 45.2 -61.0 -44.2 9.6 16.4 -6.5 49 51 A Y H <>S+ 0 0 6 -4,-1.3 5,-2.6 2,-0.2 4,-0.4 0.862 111.1 52.5 -71.3 -36.1 10.9 18.7 -9.3 50 52 A R H ><5S+ 0 0 132 -4,-2.5 3,-1.9 1,-0.2 -2,-0.2 0.950 107.5 51.9 -62.9 -45.8 14.4 18.7 -7.9 51 53 A Q H 3<5S+ 0 0 139 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.799 106.5 55.4 -60.8 -28.6 14.4 14.8 -7.9 52 54 A A T 3<5S- 0 0 10 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.566 127.4-103.3 -74.9 -12.7 13.3 15.1 -11.6 53 55 A G T < 5 + 0 0 42 -3,-1.9 -19,-0.3 -4,-0.4 -3,-0.2 0.461 69.7 150.2 99.6 8.0 16.4 17.3 -12.3 54 56 A A < - 0 0 9 -5,-2.6 2,-0.7 -6,-0.1 -1,-0.3 -0.388 48.9-124.6 -65.2 145.1 14.7 20.7 -12.4 55 57 A I E -c 35 0A 72 -21,-2.5 -19,-2.5 -2,-0.1 2,-0.4 -0.879 29.3-133.0 -87.9 116.7 16.7 23.7 -11.3 56 58 A I E +c 36 0A 60 -2,-0.7 -19,-0.2 -21,-0.2 -21,-0.0 -0.590 32.5 172.5 -78.7 125.8 14.6 25.4 -8.6 57 59 A V E -c 37 0A 22 -21,-2.5 -19,-2.1 -2,-0.4 3,-0.1 -0.881 35.8 -82.4-127.8 162.7 14.1 29.2 -9.0 58 60 A P > - 0 0 88 0, 0.0 3,-1.7 0, 0.0 4,-0.2 -0.204 51.3 -91.7 -66.9 153.5 12.0 31.8 -7.2 59 61 A A T 3 S+ 0 0 57 -21,-0.4 -52,-0.1 1,-0.2 -20,-0.0 -0.423 113.4 18.0 -59.2 130.1 8.3 32.5 -7.9 60 62 A G T > S+ 0 0 25 -2,-0.1 3,-1.3 -3,-0.1 -1,-0.2 0.421 85.0 123.5 86.3 1.0 8.0 35.3 -10.6 61 63 A S G X + 0 0 26 -3,-1.7 3,-1.5 1,-0.2 4,-0.4 0.654 52.9 80.9 -69.1 -17.4 11.6 34.9 -11.8 62 64 A W G > S+ 0 0 12 1,-0.3 3,-0.8 -4,-0.2 -1,-0.2 0.772 79.5 70.5 -53.0 -28.8 10.5 34.3 -15.4 63 65 A K G < S+ 0 0 91 -3,-1.3 -1,-0.3 1,-0.3 -2,-0.1 0.310 109.2 29.9 -85.0 8.7 10.0 38.0 -15.9 64 66 A T G < S+ 0 0 127 -3,-1.5 -1,-0.3 2,-0.1 -2,-0.2 0.173 94.7 121.8-137.2 7.3 13.8 38.7 -15.8 65 67 A A S < S- 0 0 11 -3,-0.8 -3,-0.0 -4,-0.4 -60,-0.0 -0.360 78.0 -78.5 -71.7 150.1 14.9 35.4 -17.3 66 68 A P > - 0 0 66 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 -0.165 41.9-117.2 -47.4 142.8 16.9 35.3 -20.5 67 69 A R T 3 S+ 0 0 135 1,-0.3 21,-0.4 -3,-0.1 -2,-0.1 0.591 109.3 64.4 -62.7 -14.5 14.8 35.9 -23.7 68 70 A D T 3 S+ 0 0 108 19,-0.1 -65,-0.4 2,-0.1 2,-0.3 0.605 77.6 100.5 -88.7 -12.2 15.7 32.4 -25.1 69 71 A R S < S- 0 0 37 -3,-1.8 2,-0.6 -67,-0.1 19,-0.4 -0.618 74.4-131.6 -71.5 128.5 13.9 30.5 -22.2 70 72 A I E -b 4 0A 0 -67,-2.9 -65,-2.9 -2,-0.3 2,-0.6 -0.760 21.6-143.8 -80.9 116.4 10.4 29.2 -23.2 71 73 A I E -bd 5 89A 0 17,-2.5 19,-2.5 -2,-0.6 2,-0.5 -0.744 19.4-168.8 -89.9 120.7 8.1 30.3 -20.4 72 74 A I E +bd 6 90A 0 -67,-3.4 -65,-2.8 -2,-0.6 2,-0.3 -0.934 19.9 138.9-120.4 128.7 5.4 27.7 -19.7 73 75 A G - 0 0 0 17,-2.4 -65,-0.1 -2,-0.5 -56,-0.1 -0.899 42.4-131.3-147.6 176.2 2.3 28.0 -17.5 74 76 A L S S+ 0 0 0 -2,-0.3 18,-2.9 -67,-0.2 -1,-0.1 0.850 77.5 38.7 -94.9 -62.4 -1.3 27.1 -17.5 75 77 A K S S- 0 0 27 1,-0.2 18,-0.0 16,-0.2 -65,-0.0 -0.237 91.5 -73.3-100.3 177.8 -3.5 30.0 -16.6 76 78 A E - 0 0 34 1,-0.1 -66,-0.4 15,-0.1 -65,-0.3 -0.173 47.4-112.2 -68.0 160.5 -3.5 33.8 -17.3 77 79 A M - 0 0 16 1,-0.2 -1,-0.1 16,-0.1 -68,-0.0 -0.523 56.0 -60.3 -89.2 160.9 -1.0 36.2 -15.7 78 80 A P > - 0 0 42 0, 0.0 3,-1.9 0, 0.0 -1,-0.2 -0.067 37.5-136.4 -46.3 133.9 -2.1 38.8 -13.2 79 81 A E T 3 S+ 0 0 167 1,-0.3 -2,-0.1 -3,-0.1 0, 0.0 0.831 107.6 61.3 -56.9 -32.0 -4.7 41.4 -14.5 80 82 A T T 3 S+ 0 0 121 2,-0.0 2,-0.5 0, 0.0 -1,-0.3 0.538 83.0 104.6 -70.4 -10.8 -2.5 43.9 -12.7 81 83 A D < + 0 0 30 -3,-1.9 2,-0.2 1,-0.0 -4,-0.1 -0.646 37.4 164.5 -85.5 124.2 0.5 43.0 -14.9 82 84 A T + 0 0 125 -2,-0.5 -1,-0.0 2,-0.1 23,-0.0 -0.677 26.5 113.8-140.9 81.0 1.5 45.5 -17.6 83 85 A F S S- 0 0 64 -2,-0.2 29,-0.1 0, 0.0 28,-0.0 -0.986 72.5 -83.3-140.0 151.2 5.0 45.0 -19.1 84 86 A P - 0 0 54 0, 0.0 2,-0.8 0, 0.0 25,-0.2 -0.256 39.2-132.4 -48.2 135.5 6.2 43.9 -22.6 85 87 A L + 0 0 2 23,-2.2 29,-0.7 1,-0.1 27,-0.2 -0.858 31.4 172.2 -95.5 104.6 6.2 40.1 -23.0 86 88 A V + 0 0 57 -2,-0.8 -1,-0.1 27,-0.1 2,-0.1 0.656 49.0 76.4 -90.3 -19.1 9.6 39.4 -24.5 87 89 A H S S- 0 0 6 27,-0.1 28,-1.7 1,-0.1 2,-0.5 -0.396 87.4-101.9 -90.8 162.1 9.6 35.5 -24.3 88 90 A E E - e 0 115A 43 -21,-0.4 -17,-2.5 -19,-0.4 2,-0.4 -0.781 49.1-160.7 -73.1 125.5 8.0 32.7 -26.2 89 91 A H E -de 71 116A 0 26,-2.9 28,-2.9 -2,-0.5 2,-0.5 -0.925 19.3-162.6-116.3 137.0 5.1 31.7 -23.8 90 92 A I E +de 72 117A 0 -19,-2.5 -17,-2.4 -2,-0.4 2,-0.3 -0.998 46.0 110.2-115.9 121.9 3.1 28.5 -23.7 91 93 A Q E S- e 0 118A 3 26,-1.4 28,-2.1 -2,-0.5 2,-0.7 -0.971 76.4 -87.0-171.5 164.2 -0.1 29.1 -21.8 92 94 A F + 0 0 10 -18,-2.9 26,-0.1 -2,-0.3 -2,-0.1 -0.896 47.6 171.6 -81.2 115.9 -3.9 29.3 -21.9 93 95 A A - 0 0 5 -2,-0.7 -1,-0.1 -17,-0.1 -16,-0.1 0.708 25.2-150.3-103.5 -21.7 -4.2 33.1 -22.7 94 96 A H + 0 0 57 1,-0.1 -2,-0.1 -18,-0.0 -19,-0.0 0.961 62.2 112.9 50.1 59.2 -7.9 33.4 -23.4 95 97 A C + 0 0 0 3,-0.1 3,-0.3 10,-0.1 11,-0.1 0.196 52.9 76.2-140.9 13.5 -7.5 36.3 -25.9 96 98 A Y S S+ 0 0 16 1,-0.1 -2,-0.0 2,-0.1 0, 0.0 0.381 87.3 59.5-105.2 -2.8 -8.6 34.6 -29.2 97 99 A K S S- 0 0 116 0, 0.0 -1,-0.1 0, 0.0 5,-0.0 -0.207 119.4 -98.6-120.0 38.4 -12.4 34.6 -28.6 98 100 A D + 0 0 94 -3,-0.3 3,-0.1 1,-0.1 -2,-0.1 0.755 63.2 174.8 49.2 34.5 -12.7 38.4 -28.2 99 101 A Q > - 0 0 44 1,-0.2 3,-1.8 2,-0.1 4,-0.2 -0.292 46.4 -72.9 -65.3 152.7 -12.7 38.1 -24.4 100 102 A A T 3 S+ 0 0 107 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 -0.212 120.0 8.0 -49.0 125.8 -12.6 41.3 -22.4 101 103 A G T 3> S+ 0 0 32 -3,-0.1 4,-1.3 3,-0.0 -1,-0.3 0.666 82.0 138.6 76.2 19.5 -9.2 43.1 -22.6 102 104 A W H <> + 0 0 23 -3,-1.8 4,-2.3 1,-0.2 5,-0.2 0.844 68.8 56.4 -63.0 -37.3 -7.8 40.7 -25.3 103 105 A Q H > S+ 0 0 80 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.907 105.8 50.7 -61.2 -44.7 -6.2 43.5 -27.2 104 106 A N H 4 S+ 0 0 122 2,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.788 109.2 51.7 -64.3 -32.0 -4.2 44.6 -24.1 105 107 A V H >X S+ 0 0 46 -4,-1.3 4,-1.0 2,-0.2 3,-1.0 0.921 114.4 42.6 -66.8 -48.3 -3.0 41.0 -23.6 106 108 A L H 3X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.849 104.0 65.1 -68.2 -34.4 -1.8 40.9 -27.2 107 109 A M H 3X S+ 0 0 90 -4,-2.7 4,-0.7 1,-0.2 -1,-0.2 0.442 99.0 56.2 -71.4 0.5 -0.3 44.4 -27.0 108 110 A R H <> S+ 0 0 25 -3,-1.0 -23,-2.2 -5,-0.1 4,-2.0 0.805 109.2 43.5 -92.8 -44.9 2.2 43.0 -24.5 109 111 A F H X>S+ 0 0 0 -4,-1.0 5,-2.2 -25,-0.2 4,-0.7 0.877 117.5 47.6 -62.0 -38.9 3.4 40.3 -26.8 110 112 A I H ><5S+ 0 0 60 -4,-2.4 3,-0.6 3,-0.2 -3,-0.2 0.941 112.3 47.9 -69.9 -48.8 3.5 42.8 -29.7 111 113 A K H 3<5S+ 0 0 142 -4,-0.7 -2,-0.2 1,-0.2 -1,-0.2 0.869 119.8 38.5 -58.4 -42.0 5.4 45.5 -27.7 112 114 A G H 3<5S- 0 0 4 -4,-2.0 -1,-0.2 -27,-0.2 -2,-0.2 0.488 106.9-120.7 -89.4 -3.9 8.0 43.0 -26.4 113 115 A H T <<5 + 0 0 141 -4,-0.7 -3,-0.2 -3,-0.6 -27,-0.1 0.828 63.1 151.5 61.5 34.7 8.3 41.0 -29.6 114 116 A G < - 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