==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 08-JAN-01 1HJ4 . COMPND 2 MOLECULE: NITRITE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PARACOCCUS PANTOTROPHUS; . AUTHOR T.SJOGREN,J.HAJDU . 1093 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38849.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 734 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 337 30.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 2.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.5 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 . 2 0.2 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 . 105 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 122 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 1.7 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 5 3 0 4 1 0 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 6 0 10 23 13 1 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 . 2 0 10 4 0 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 17 A H 0 0 93 0, 0.0 2,-0.3 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 10.9 31.5 -5.3 47.3 2 18 A K - 0 0 126 84,-0.1 2,-0.4 85,-0.1 83,-0.1 -0.716 360.0 -94.0-106.0 153.7 32.0 -6.5 43.7 3 19 A T + 0 0 64 -2,-0.3 2,-0.2 83,-0.2 5,-0.1 -0.441 49.6 177.5 -65.8 116.1 30.1 -5.7 40.6 4 20 A R - 0 0 164 -2,-0.4 3,-0.4 84,-0.2 390,-0.0 -0.571 42.3-108.4-109.9 178.4 27.3 -8.2 40.0 5 21 A T S S+ 0 0 38 1,-0.2 3,-0.2 -2,-0.2 390,-0.1 0.689 117.2 38.9 -82.8 -15.2 24.7 -8.3 37.3 6 22 A D S S+ 0 0 26 388,-0.2 -1,-0.2 1,-0.1 388,-0.2 0.187 104.4 65.2-119.6 16.8 21.9 -7.4 39.7 7 23 A N S S+ 0 0 42 -3,-0.4 3,-0.2 386,-0.1 -1,-0.1 -0.003 80.1 78.5-126.9 28.5 23.5 -4.8 42.0 8 24 A R S S+ 0 0 37 -3,-0.2 82,-0.2 1,-0.1 -1,-0.1 0.462 76.9 75.2-108.2 -9.5 24.1 -2.1 39.4 9 25 A Y + 0 0 50 80,-0.1 -1,-0.1 81,-0.0 80,-0.1 -0.188 69.0 124.0 -99.1 42.7 20.5 -0.9 39.5 10 26 A E S S- 0 0 42 -3,-0.2 80,-0.2 1,-0.1 41,-0.2 -0.818 73.8 -85.6-103.4 141.0 21.0 0.8 42.9 11 27 A P - 0 0 15 0, 0.0 2,-0.6 0, 0.0 40,-0.4 -0.088 34.1-154.9 -45.3 131.7 20.1 4.5 43.3 12 28 A S - 0 0 21 38,-0.1 2,-1.1 39,-0.1 3,-0.3 -0.973 2.6-159.2-110.9 111.5 22.9 6.9 42.4 13 29 A L > + 0 0 0 33,-1.7 4,-1.7 -2,-0.6 35,-0.1 -0.384 39.6 140.6 -91.8 64.1 22.4 10.2 44.3 14 30 A D T 4 + 0 0 31 -2,-1.1 4,-0.2 2,-0.2 -1,-0.2 0.655 68.9 53.0 -82.4 -17.2 24.4 12.4 42.1 15 31 A N T >4 S+ 0 0 29 -3,-0.3 3,-1.7 2,-0.2 4,-0.3 0.945 113.3 44.0 -79.2 -43.3 22.1 15.4 42.3 16 32 A L G >4 S+ 0 0 1 1,-0.3 3,-1.5 2,-0.2 -2,-0.2 0.830 106.2 64.1 -66.7 -29.2 22.1 15.3 46.1 17 33 A A G 3< S+ 0 0 1 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.655 88.9 68.3 -69.9 -15.1 25.9 14.8 45.9 18 34 A Q G < S+ 0 0 143 -3,-1.7 2,-0.3 -4,-0.2 -1,-0.3 0.603 81.0 98.6 -80.2 -11.1 26.3 18.2 44.3 19 35 A Q S < S- 0 0 56 -3,-1.5 2,-0.2 -4,-0.3 -3,-0.0 -0.587 75.7-123.0 -81.0 139.3 25.3 19.9 47.5 20 36 A D - 0 0 135 -2,-0.3 2,-0.3 22,-0.0 -2,-0.1 -0.555 28.1-167.7 -81.9 138.9 27.9 21.3 49.9 21 37 A V - 0 0 38 -2,-0.2 2,-0.2 14,-0.1 18,-0.1 -0.858 22.4-108.5-121.9 160.5 28.0 20.0 53.5 22 38 A A - 0 0 82 -2,-0.3 94,-0.2 16,-0.1 13,-0.0 -0.576 32.7-113.1 -88.0 147.3 29.8 21.2 56.6 23 39 A A - 0 0 29 -2,-0.2 548,-0.2 1,-0.0 12,-0.1 -0.732 36.0-138.0 -81.6 124.9 32.7 19.2 58.1 24 40 A P - 0 0 22 0, 0.0 9,-0.3 0, 0.0 545,-0.1 -0.335 18.3-101.1 -77.8 165.1 31.7 17.8 61.5 25 41 A G - 0 0 5 543,-0.3 89,-0.5 545,-0.1 543,-0.4 -0.432 35.9-124.4 -81.0 161.6 33.8 17.7 64.7 26 42 A A - 0 0 26 543,-0.4 543,-0.5 541,-0.1 6,-0.2 -0.937 14.5-136.2-115.8 133.4 35.5 14.4 65.6 27 43 A P > - 0 0 15 0, 0.0 3,-1.6 0, 0.0 541,-0.1 -0.210 49.3 -63.2 -75.4 171.2 35.1 12.6 69.0 28 44 A E T 3 S+ 0 0 183 538,-0.4 3,-0.1 1,-0.2 540,-0.0 -0.308 125.2 27.9 -57.9 136.6 38.0 11.1 70.9 29 45 A G T 3 S+ 0 0 67 1,-0.2 2,-0.4 -3,-0.1 -1,-0.2 0.446 109.0 84.6 93.1 -2.4 39.7 8.3 69.0 30 46 A V < - 0 0 23 -3,-1.6 2,-0.3 -4,-0.0 -1,-0.2 -0.998 70.0-134.0-134.5 140.6 38.8 9.7 65.6 31 47 A S - 0 0 90 -2,-0.4 2,-0.1 -3,-0.1 81,-0.1 -0.734 25.0-119.9 -96.8 139.2 40.4 12.4 63.4 32 48 A A - 0 0 61 -2,-0.3 2,-0.4 -6,-0.2 -7,-0.1 -0.465 19.2-130.9 -75.4 147.8 38.4 15.1 61.8 33 49 A L - 0 0 9 -9,-0.3 -1,-0.0 -2,-0.1 73,-0.0 -0.830 27.2-113.4 -96.8 140.8 38.3 15.6 58.0 34 50 A S > - 0 0 58 -2,-0.4 4,-3.5 1,-0.1 5,-0.3 -0.161 34.2 -97.7 -65.0 169.1 38.9 19.1 56.6 35 51 A D H > S+ 0 0 104 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.951 126.5 40.5 -50.1 -58.4 36.2 21.0 54.8 36 52 A A H > S+ 0 0 69 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.911 116.0 50.9 -59.9 -46.2 37.4 19.9 51.4 37 53 A Q H > S+ 0 0 69 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.911 111.6 47.0 -58.2 -47.6 38.2 16.4 52.5 38 54 A Y H X S+ 0 0 4 -4,-3.5 4,-2.6 2,-0.2 -2,-0.2 0.949 114.8 45.8 -63.8 -45.3 34.8 15.9 54.0 39 55 A N H X S+ 0 0 12 -4,-2.5 4,-2.9 -5,-0.3 5,-0.2 0.905 111.6 52.4 -63.5 -41.0 33.0 17.3 51.0 40 56 A E H X S+ 0 0 78 -4,-2.8 4,-1.8 -5,-0.2 -1,-0.2 0.933 114.6 42.2 -60.4 -45.3 35.1 15.2 48.6 41 57 A A H X S+ 0 0 0 -4,-2.3 4,-2.7 -5,-0.2 -1,-0.2 0.854 113.0 53.3 -68.3 -38.8 34.3 12.1 50.5 42 58 A N H X S+ 0 0 5 -4,-2.6 4,-2.9 2,-0.2 5,-0.2 0.911 107.6 51.0 -64.2 -43.6 30.6 13.1 50.9 43 59 A K H X S+ 0 0 41 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.919 112.6 46.5 -58.1 -45.3 30.4 13.5 47.1 44 60 A I H X S+ 0 0 11 -4,-1.8 4,-2.9 -5,-0.2 5,-0.2 0.921 112.4 51.4 -62.8 -44.3 31.9 10.1 46.6 45 61 A Y H X>S+ 0 0 2 -4,-2.7 5,-2.6 1,-0.2 4,-1.6 0.921 112.5 43.9 -59.7 -48.7 29.5 8.6 49.2 46 62 A F H <5S+ 0 0 7 -4,-2.9 -33,-1.7 3,-0.2 5,-0.2 0.889 119.0 44.6 -66.8 -36.6 26.4 10.1 47.7 47 63 A E H <5S+ 0 0 85 -4,-2.1 -2,-0.2 -5,-0.2 -33,-0.2 0.947 132.3 12.0 -73.1 -52.7 27.4 9.1 44.2 48 64 A R H <5S+ 0 0 51 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.228 133.9 31.0-117.4 17.9 28.7 5.6 44.6 49 65 A C T >X5S+ 0 0 27 -4,-1.6 4,-1.9 -5,-0.2 3,-0.9 0.608 93.5 73.7-139.7 -41.5 27.6 4.4 48.1 50 66 A A H 3>< - 0 0 4 -4,-2.6 3,-0.9 -5,-0.3 -3,-0.1 0.245 19.6 -96.6 97.9 148.9 21.7 5.3 52.6 55 71 A V T 3 S+ 0 0 1 1,-0.3 -1,-0.1 -5,-0.2 -4,-0.1 0.877 132.1 43.9 -66.3 -29.0 22.5 9.0 52.8 56 72 A L T 3 S- 0 0 16 -6,-0.1 -1,-0.3 3,-0.1 -2,-0.1 0.460 112.7-125.5 -89.9 -5.3 22.0 8.6 56.5 57 73 A R S < S+ 0 0 0 -3,-0.9 8,-3.0 -7,-0.1 9,-0.3 0.693 70.8 130.5 66.7 29.0 24.0 5.4 56.6 58 74 A K S S- 0 0 92 6,-0.2 6,-0.4 7,-0.2 -4,-0.2 0.419 72.2-104.8 -91.6 3.1 21.2 3.5 58.3 59 75 A G + 0 0 7 -6,-2.6 -6,-0.2 4,-0.3 4,-0.2 0.376 43.2 178.7 86.3 140.3 21.4 0.7 55.7 60 76 A A S S- 0 0 11 2,-1.9 -7,-0.1 -8,-1.5 -8,-0.1 0.048 84.3 -14.5-132.6-102.2 19.3 -0.4 52.7 61 77 A T S S+ 0 0 61 -10,-0.4 2,-0.3 -9,-0.1 -8,-0.2 0.814 140.5 53.5 -76.1 -30.0 20.4 -3.3 50.6 62 78 A G S S- 0 0 19 -10,-2.8 -2,-1.9 1,-0.1 3,-0.1 -0.715 104.5 -93.9 -98.8 157.3 23.8 -3.0 52.4 63 79 A K - 0 0 153 -2,-0.3 -4,-0.3 -4,-0.2 -3,-0.2 -0.093 51.3 -76.7 -69.8 165.8 24.1 -2.9 56.2 64 80 A A - 0 0 27 -6,-0.4 -6,-0.2 -5,-0.2 -1,-0.1 -0.259 33.9-168.7 -61.4 148.4 24.1 0.2 58.4 65 81 A L + 0 0 26 -8,-3.0 -7,-0.2 -12,-0.3 -1,-0.1 -0.175 29.0 153.5-130.9 35.6 27.3 2.2 58.5 66 82 A T >> - 0 0 18 -9,-0.3 4,-2.2 1,-0.1 3,-0.9 -0.335 58.6-105.2 -68.4 151.3 26.5 4.5 61.4 67 83 A P H 3> S+ 0 0 12 0, 0.0 4,-3.1 0, 0.0 5,-0.3 0.811 117.8 57.8 -47.7 -41.9 29.4 5.9 63.5 68 84 A D H 3> S+ 0 0 106 1,-0.2 4,-1.3 2,-0.2 5,-0.1 0.927 112.8 40.7 -57.4 -43.8 28.8 3.5 66.4 69 85 A L H <> S+ 0 0 72 -3,-0.9 4,-1.3 2,-0.2 -1,-0.2 0.889 118.1 45.8 -72.2 -42.0 29.2 0.5 64.2 70 86 A T H X S+ 0 0 0 -4,-2.2 4,-3.2 41,-0.3 -2,-0.2 0.884 109.6 53.0 -72.0 -39.3 32.1 1.9 62.2 71 87 A R H < S+ 0 0 81 -4,-3.1 -1,-0.2 -5,-0.2 -2,-0.2 0.888 109.3 50.4 -64.4 -35.5 34.1 3.2 65.1 72 88 A D H < S+ 0 0 144 -4,-1.3 -1,-0.2 -5,-0.3 -2,-0.2 0.864 113.2 46.7 -69.4 -32.3 33.8 -0.3 66.7 73 89 A L H < S- 0 0 78 -4,-1.3 4,-0.4 -5,-0.1 -2,-0.2 0.903 107.8-146.8 -74.1 -43.8 35.1 -1.8 63.5 74 90 A G X - 0 0 21 -4,-3.2 4,-2.3 3,-0.1 5,-0.2 0.150 20.6 -80.8 94.9 157.8 37.9 0.7 63.1 75 91 A F H > S+ 0 0 53 1,-0.2 4,-3.9 2,-0.2 5,-0.2 0.930 122.5 52.4 -58.3 -56.7 39.8 2.5 60.4 76 92 A D H > S+ 0 0 121 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.927 111.5 47.6 -49.2 -50.8 42.2 -0.3 59.4 77 93 A Y H > S+ 0 0 134 -4,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.949 116.9 42.9 -55.6 -51.0 39.3 -2.7 59.0 78 94 A L H X S+ 0 0 10 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.888 110.7 56.2 -63.6 -41.5 37.4 -0.2 56.9 79 95 A Q H X S+ 0 0 58 -4,-3.9 4,-1.7 1,-0.2 -1,-0.2 0.929 111.3 43.1 -58.0 -45.3 40.5 0.9 54.9 80 96 A S H < S+ 0 0 69 -4,-2.4 4,-0.4 -5,-0.2 -1,-0.2 0.821 114.8 49.2 -71.8 -34.0 41.1 -2.7 53.8 81 97 A F H >< S+ 0 0 101 -4,-1.9 3,-0.9 -5,-0.2 -2,-0.2 0.939 114.8 44.4 -71.4 -42.1 37.4 -3.4 53.0 82 98 A I H >< S+ 0 0 17 -4,-2.9 3,-2.0 1,-0.2 17,-0.2 0.795 97.1 73.8 -75.4 -24.8 37.0 -0.2 51.0 83 99 A T T 3< S+ 0 0 81 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.712 84.7 67.7 -64.8 -18.5 40.3 -0.6 49.1 84 100 A Y T < S- 0 0 177 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.651 107.8-122.4 -75.0 -15.1 38.8 -3.4 47.0 85 101 A G < - 0 0 6 -3,-2.0 -1,-0.2 -4,-0.1 13,-0.2 -0.288 24.0 -84.1 97.3 174.4 36.4 -1.0 45.3 86 102 A S - 0 0 10 11,-2.7 -83,-0.2 -2,-0.1 -84,-0.1 -0.838 49.3 -80.0-120.4 158.2 32.7 -0.8 45.1 87 103 A P - 0 0 31 0, 0.0 10,-0.2 0, 0.0 8,-0.1 -0.296 55.8-109.3 -56.6 128.6 30.1 -2.5 42.8 88 104 A A - 0 0 11 8,-0.3 8,-0.3 1,-0.1 -84,-0.2 -0.186 29.2-137.2 -58.9 152.7 29.9 -0.6 39.5 89 105 A G - 0 0 17 6,-3.0 -80,-0.1 1,-0.2 -1,-0.1 0.079 50.4 -37.8 -87.5-148.5 26.8 1.4 38.7 90 106 A M >> - 0 0 20 -82,-0.2 4,-4.3 -80,-0.2 3,-1.3 -0.593 66.8-103.5 -82.3 139.8 24.9 1.5 35.4 91 107 A P T 34 S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.188 98.4 22.6 -55.6 161.6 26.6 1.5 32.1 92 108 A N T 34 S+ 0 0 49 1,-0.2 417,-0.3 2,-0.1 -2,-0.0 0.448 141.0 21.1 60.4 -4.5 27.1 4.6 29.9 93 109 A W T <4 S+ 0 0 62 -3,-1.3 -1,-0.2 2,-0.1 -3,-0.0 0.395 100.8 90.1-163.0 -17.4 26.7 6.8 32.9 94 110 A G S < S- 0 0 33 -4,-4.3 2,-0.1 1,-0.1 -2,-0.1 -0.088 74.3 -94.5 -86.3-179.3 27.4 5.0 36.2 95 111 A T - 0 0 38 -48,-0.2 -6,-3.0 -8,-0.1 -1,-0.1 -0.456 12.8-139.9 -88.8 165.1 30.6 4.6 38.2 96 112 A S - 0 0 58 -8,-0.3 -8,-0.3 -2,-0.1 -93,-0.1 0.437 42.9-120.3 -99.3 -10.3 32.9 1.6 38.0 97 113 A G + 0 0 2 1,-0.2 -11,-2.7 -10,-0.2 2,-0.6 0.821 61.5 149.6 72.9 33.6 33.4 1.8 41.8 98 114 A E + 0 0 142 -13,-0.2 2,-0.3 -11,-0.0 -1,-0.2 -0.880 20.0 178.7-104.8 113.8 37.1 2.3 41.5 99 115 A L - 0 0 30 -2,-0.6 2,-0.1 -17,-0.2 0, 0.0 -0.881 18.1-135.8-113.7 147.1 38.7 4.4 44.3 100 116 A S > - 0 0 62 -2,-0.3 4,-3.0 1,-0.1 5,-0.2 -0.238 36.0 -93.0 -88.0-175.9 42.4 5.3 44.7 101 117 A A H > S+ 0 0 80 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.907 128.6 50.2 -64.6 -40.8 44.6 5.2 47.8 102 118 A E H > S+ 0 0 103 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.946 115.8 42.9 -61.2 -46.0 43.7 8.9 48.5 103 119 A Q H > S+ 0 0 47 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.850 108.8 57.3 -70.2 -38.7 40.0 8.1 48.1 104 120 A V H X S+ 0 0 3 -4,-3.0 4,-1.8 1,-0.2 -1,-0.2 0.932 108.3 46.5 -60.1 -47.9 40.1 4.9 50.1 105 121 A D H X S+ 0 0 59 -4,-1.9 4,-2.3 1,-0.2 5,-0.2 0.909 109.9 54.0 -61.6 -43.5 41.4 6.6 53.2 106 122 A L H X S+ 0 0 4 -4,-1.6 4,-3.0 1,-0.2 -1,-0.2 0.898 108.0 49.9 -57.5 -45.2 39.0 9.5 52.9 107 123 A M H X S+ 0 0 5 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.893 109.4 50.8 -63.7 -40.5 36.0 7.1 52.8 108 124 A A H X S+ 0 0 0 -4,-1.8 4,-0.6 2,-0.2 -2,-0.2 0.927 114.8 43.8 -62.8 -43.8 37.2 5.2 55.9 109 125 A N H >X S+ 0 0 36 -4,-2.3 3,-1.3 1,-0.2 4,-0.6 0.928 110.4 55.3 -66.3 -44.4 37.6 8.4 57.8 110 126 A Y H >< S+ 0 0 2 -4,-3.0 3,-1.2 1,-0.3 -1,-0.2 0.886 103.9 55.2 -55.2 -42.6 34.3 9.8 56.6 111 127 A L H 3< S+ 0 0 10 -4,-2.1 -1,-0.3 1,-0.3 -41,-0.3 0.697 103.2 56.0 -65.5 -22.3 32.5 6.7 57.9 112 128 A L H << S+ 0 0 10 -3,-1.3 -1,-0.3 -4,-0.6 -2,-0.2 0.553 96.8 81.4 -86.0 -12.5 33.9 7.3 61.4 113 129 A L S << S- 0 0 0 -3,-1.2 -87,-0.1 -4,-0.6 -43,-0.1 -0.521 93.2 -97.6 -92.9 160.5 32.5 10.8 61.5 114 130 A D - 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