==== 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 1HJ5 . COMPND 2 MOLECULE: NITRITE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PARACOCCUS PANTOTROPHUS; . AUTHOR T.SJOGREN,J.HAJDU . 1118 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39054.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 734 65.7 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 . 335 30.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 99 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 95 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 127 11.4 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 6 4 0 4 0 1 1 0 2 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 . 2 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 9 A D > 0 0 133 0, 0.0 3,-1.6 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 176.0 37.5 -10.3 57.2 2 10 A P G > + 0 0 35 0, 0.0 3,-1.3 0, 0.0 90,-0.1 0.770 360.0 69.0 -64.5 -24.8 38.3 -7.6 54.6 3 11 A A G > S+ 0 0 38 1,-0.3 3,-1.0 2,-0.1 4,-0.1 0.417 74.3 86.3 -78.8 6.4 38.5 -10.1 51.8 4 12 A A G X> S+ 0 0 35 -3,-1.6 4,-1.7 1,-0.2 3,-1.3 0.613 70.1 79.3 -81.1 -7.0 34.7 -10.7 52.0 5 13 A A H <> S+ 0 0 0 -3,-1.3 4,-1.5 1,-0.3 -1,-0.2 0.593 74.0 76.2 -75.4 -9.8 34.3 -7.7 49.7 6 14 A L H <4 S+ 0 0 100 -3,-1.0 -1,-0.3 3,-0.2 -2,-0.1 0.701 109.3 28.1 -72.2 -19.9 35.2 -10.0 46.8 7 15 A E H <4 S+ 0 0 128 -3,-1.3 -2,-0.2 -4,-0.1 -1,-0.1 0.752 132.2 33.7-107.3 -38.1 31.7 -11.4 47.0 8 16 A D H < S+ 0 0 98 -4,-1.7 -3,-0.2 1,-0.1 -2,-0.2 0.707 123.8 39.9 -93.9 -24.9 29.7 -8.5 48.4 9 17 A H S < S+ 0 0 33 -4,-1.5 2,-0.2 -5,-0.2 -3,-0.2 0.312 92.7 94.5-111.5 7.8 31.5 -5.5 46.8 10 18 A K S S- 0 0 83 85,-0.1 2,-0.3 84,-0.1 83,-0.1 -0.618 86.9 -86.6 -97.2 159.4 32.2 -6.8 43.3 11 19 A T - 0 0 66 -2,-0.2 2,-0.3 83,-0.2 -1,-0.1 -0.477 45.6-177.6 -71.5 126.1 29.9 -6.1 40.3 12 20 A R > - 0 0 111 -2,-0.3 3,-0.7 84,-0.2 4,-0.1 -0.744 39.7-114.2-109.4 170.1 27.1 -8.5 39.8 13 21 A T T 3 S+ 0 0 39 -2,-0.3 3,-0.2 1,-0.2 390,-0.1 0.747 118.0 42.0 -76.6 -17.6 24.5 -8.4 36.9 14 22 A D T 3 S+ 0 0 25 388,-0.2 -1,-0.2 1,-0.1 388,-0.2 0.248 103.2 63.2-113.8 14.0 21.9 -7.6 39.5 15 23 A N S < S+ 0 0 29 -3,-0.7 3,-0.3 386,-0.1 -1,-0.1 0.156 80.8 80.4-121.5 19.9 23.6 -5.1 41.8 16 24 A R S S+ 0 0 42 -3,-0.2 82,-0.1 1,-0.2 -1,-0.1 0.491 77.3 73.8 -99.6 -5.3 24.1 -2.3 39.3 17 25 A Y + 0 0 46 80,-0.1 -1,-0.2 -3,-0.1 80,-0.1 -0.152 66.5 116.5-106.1 41.5 20.5 -1.0 39.6 18 26 A E S S- 0 0 35 -3,-0.3 80,-0.2 1,-0.1 41,-0.2 -0.748 77.6 -75.7-104.9 152.7 20.7 0.7 43.0 19 27 A P - 0 0 12 0, 0.0 2,-0.6 0, 0.0 40,-0.5 -0.135 35.1-159.9 -50.0 131.5 20.2 4.4 43.4 20 28 A S - 0 0 20 39,-0.1 2,-1.4 38,-0.1 3,-0.3 -0.977 6.8-157.9-109.0 108.4 22.9 6.7 42.4 21 29 A L > + 0 0 0 33,-2.0 4,-1.9 -2,-0.6 34,-0.1 -0.387 36.9 146.2 -88.8 68.3 22.2 10.0 44.2 22 30 A D T 4 + 0 0 37 -2,-1.4 -1,-0.2 2,-0.2 4,-0.2 0.674 68.2 51.7 -81.0 -16.8 24.3 12.2 41.9 23 31 A N T >4 S+ 0 0 34 -3,-0.3 3,-1.6 2,-0.2 4,-0.3 0.928 112.7 45.3 -81.2 -43.4 22.0 15.3 42.1 24 32 A L G >4 S+ 0 0 0 1,-0.3 3,-1.7 2,-0.2 -2,-0.2 0.858 104.2 64.9 -68.3 -28.8 22.1 15.2 45.9 25 33 A A G 3< S+ 0 0 5 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.611 89.5 67.8 -67.3 -15.5 25.9 14.7 45.8 26 34 A Q G < S+ 0 0 148 -3,-1.6 2,-0.3 -4,-0.2 -1,-0.3 0.653 79.0 98.8 -78.6 -17.0 26.3 18.1 44.2 27 35 A Q S < S- 0 0 60 -3,-1.7 2,-0.1 -4,-0.3 -3,-0.0 -0.563 77.6-124.7 -72.3 135.2 25.2 19.8 47.4 28 36 A D - 0 0 139 -2,-0.3 2,-0.3 22,-0.0 -2,-0.1 -0.410 28.9-160.6 -76.1 148.5 28.0 21.1 49.6 29 37 A V - 0 0 38 14,-0.2 2,-0.3 -2,-0.1 18,-0.1 -0.895 18.7-109.3-128.2 160.6 28.1 19.8 53.2 30 38 A A - 0 0 81 -2,-0.3 94,-0.2 16,-0.1 13,-0.0 -0.676 32.7-117.9 -89.9 138.8 29.7 21.0 56.4 31 39 A A - 0 0 26 -2,-0.3 565,-0.2 92,-0.0 12,-0.1 -0.725 33.5-135.3 -77.0 125.1 32.6 18.9 57.9 32 40 A P - 0 0 24 0, 0.0 9,-0.3 0, 0.0 562,-0.1 -0.324 17.9-104.3 -75.7 161.2 31.6 17.6 61.3 33 41 A G - 0 0 7 560,-0.4 560,-0.5 562,-0.1 89,-0.4 -0.464 36.2-125.1 -77.1 161.8 33.8 17.6 64.4 34 42 A A - 0 0 26 560,-0.4 560,-0.4 558,-0.1 6,-0.2 -0.935 15.4-134.6-115.7 132.5 35.3 14.3 65.4 35 43 A P > - 0 0 18 0, 0.0 3,-1.9 0, 0.0 558,-0.1 -0.164 50.2 -59.1 -73.4 175.1 34.9 12.7 68.8 36 44 A E T 3 S+ 0 0 189 555,-0.3 3,-0.1 1,-0.3 557,-0.0 -0.316 127.0 23.9 -59.5 134.1 37.8 11.1 70.8 37 45 A G T 3 S+ 0 0 72 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.386 108.0 92.4 93.5 -7.3 39.5 8.3 68.9 38 46 A V < - 0 0 23 -3,-1.9 2,-0.4 -4,-0.0 -1,-0.2 -0.967 68.0-135.7-121.8 142.1 38.4 9.7 65.5 39 47 A S - 0 0 89 -2,-0.4 2,-0.2 -3,-0.1 81,-0.1 -0.786 21.6-126.4-100.3 135.5 40.2 12.0 63.2 40 48 A A - 0 0 62 -2,-0.4 2,-0.3 -6,-0.2 -7,-0.1 -0.490 14.5-137.1 -77.4 148.4 38.4 14.9 61.5 41 49 A L - 0 0 12 -9,-0.3 -1,-0.0 -2,-0.2 73,-0.0 -0.809 25.4-112.2-100.0 148.1 38.4 15.5 57.7 42 50 A S > - 0 0 57 -2,-0.3 4,-3.2 1,-0.1 5,-0.3 -0.227 36.5 -96.7 -68.6 172.0 38.8 19.0 56.3 43 51 A D H > S+ 0 0 104 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.906 126.4 44.6 -55.0 -46.6 36.0 20.7 54.5 44 52 A A H > S+ 0 0 64 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.923 114.8 46.6 -66.2 -48.6 37.4 19.6 51.1 45 53 A Q H > S+ 0 0 83 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.916 113.9 48.9 -60.1 -44.8 38.2 16.0 52.2 46 54 A Y H X S+ 0 0 6 -4,-3.2 4,-2.6 1,-0.2 -2,-0.2 0.932 113.8 45.7 -64.7 -41.4 34.7 15.6 53.8 47 55 A N H X S+ 0 0 34 -4,-2.4 4,-2.6 -5,-0.3 -2,-0.2 0.883 111.5 52.3 -68.1 -37.0 33.0 17.0 50.7 48 56 A E H X S+ 0 0 76 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.946 114.2 43.1 -64.5 -42.6 35.1 14.9 48.4 49 57 A A H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.885 112.4 53.5 -68.1 -40.7 34.2 11.8 50.4 50 58 A N H X S+ 0 0 8 -4,-2.6 4,-2.9 2,-0.2 5,-0.2 0.916 108.1 49.8 -61.4 -45.3 30.5 12.9 50.6 51 59 A K H X S+ 0 0 95 -4,-2.6 4,-2.3 2,-0.2 5,-0.2 0.937 113.2 46.3 -59.0 -47.0 30.2 13.2 46.9 52 60 A I H X>S+ 0 0 11 -4,-2.0 4,-2.4 -5,-0.2 5,-0.5 0.923 113.5 50.3 -60.4 -44.7 31.7 9.8 46.3 53 61 A Y H X>S+ 0 0 2 -4,-2.9 5,-2.7 1,-0.2 4,-2.2 0.921 112.3 45.2 -61.1 -47.4 29.4 8.3 49.0 54 62 A F H <5S+ 0 0 7 -4,-2.9 -33,-2.0 3,-0.2 5,-0.2 0.898 118.3 42.6 -65.5 -40.8 26.2 9.8 47.6 55 63 A E H <5S+ 0 0 46 -4,-2.3 48,-0.2 -5,-0.2 -1,-0.2 0.842 133.4 14.6 -73.2 -37.7 27.0 8.9 44.0 56 64 A R H <5S+ 0 0 56 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.704 131.5 28.8-111.9 -34.1 28.3 5.4 44.7 57 65 A C T >X< - 0 0 4 -4,-2.3 3,-0.8 -5,-0.3 -3,-0.1 0.324 18.7 -98.2 94.6 148.2 21.7 5.0 52.6 63 71 A V T 3 S+ 0 0 1 1,-0.3 -1,-0.1 -5,-0.2 -4,-0.1 0.857 131.4 43.6 -66.5 -30.6 22.6 8.7 52.8 64 72 A L T 3 S- 0 0 29 -6,-0.1 -1,-0.3 3,-0.1 -2,-0.1 0.480 113.1-126.5 -89.5 -5.3 22.0 8.4 56.6 65 73 A R S < S+ 0 0 0 -3,-0.8 8,-2.8 -7,-0.1 9,-0.4 0.696 70.6 129.3 66.7 30.5 23.8 5.1 56.6 66 74 A K S S- 0 0 112 6,-0.2 6,-0.4 1,-0.2 -4,-0.2 0.430 73.3-100.7 -92.9 2.4 21.0 3.1 58.2 67 75 A G - 0 0 8 -6,-2.4 -6,-0.2 4,-0.3 4,-0.2 0.241 43.1-179.9 93.6 142.3 21.2 0.5 55.6 68 76 A A S S- 0 0 11 2,-2.4 -8,-0.2 -8,-1.4 -7,-0.1 -0.090 84.8 -19.9-134.4-106.8 19.2 -0.5 52.5 69 77 A T S S+ 0 0 58 -10,-0.4 2,-0.3 -2,-0.1 -8,-0.2 0.766 140.4 55.6 -79.1 -22.1 20.3 -3.6 50.4 70 78 A G S S- 0 0 18 -10,-3.1 -2,-2.4 1,-0.1 3,-0.1 -0.778 103.4 -95.6-102.7 155.9 23.6 -3.1 52.2 71 79 A K - 0 0 129 -2,-0.3 -4,-0.3 -4,-0.2 -1,-0.1 -0.014 49.6 -75.4 -70.0 168.6 23.9 -3.1 56.0 72 80 A A - 0 0 24 -6,-0.4 -6,-0.2 -5,-0.1 -1,-0.2 -0.316 34.4-170.2 -63.0 146.4 24.1 -0.0 58.2 73 81 A L + 0 0 24 -8,-2.8 -7,-0.2 -12,-0.3 -1,-0.1 -0.179 28.7 151.3-130.7 36.5 27.3 2.0 58.3 74 82 A T >> - 0 0 13 -9,-0.4 4,-2.3 1,-0.1 3,-0.8 -0.335 60.0-105.1 -69.2 155.1 26.6 4.3 61.3 75 83 A P H 3> S+ 0 0 11 0, 0.0 4,-2.5 0, 0.0 5,-0.3 0.788 117.4 60.5 -54.0 -35.7 29.5 5.5 63.4 76 84 A D H 3> S+ 0 0 98 1,-0.2 4,-1.0 2,-0.2 44,-0.0 0.943 113.3 38.2 -58.1 -43.0 28.8 3.2 66.3 77 85 A L H <> S+ 0 0 62 -3,-0.8 4,-1.6 2,-0.2 -1,-0.2 0.893 117.1 48.6 -75.5 -43.1 29.2 0.2 64.0 78 86 A T H X S+ 0 0 0 -4,-2.3 4,-2.8 41,-0.2 8,-0.2 0.839 106.9 55.8 -70.1 -32.8 32.1 1.6 61.9 79 87 A R H < S+ 0 0 80 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.852 106.4 51.5 -69.7 -29.7 34.2 2.7 65.0 80 88 A D H < S+ 0 0 144 -4,-1.0 -1,-0.2 -5,-0.3 -2,-0.2 0.889 111.6 47.4 -70.6 -38.3 34.0 -0.9 66.3 81 89 A L H < S- 0 0 77 -4,-1.6 4,-0.4 1,-0.0 -2,-0.2 0.930 107.7-150.1 -64.8 -47.7 35.2 -2.2 63.0 82 90 A G X - 0 0 22 -4,-2.8 4,-2.2 2,-0.1 5,-0.2 0.131 24.1 -77.3 93.7 157.6 38.0 0.4 62.9 83 91 A F H > S+ 0 0 58 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.882 123.5 56.4 -55.6 -48.6 39.9 2.4 60.3 84 92 A D H > S+ 0 0 119 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.912 110.1 44.0 -55.9 -46.4 42.2 -0.5 59.3 85 93 A Y H > S+ 0 0 68 -4,-0.4 4,-2.8 2,-0.2 5,-0.2 0.948 115.3 48.8 -63.1 -48.7 39.3 -2.9 58.5 86 94 A L H X S+ 0 0 7 -4,-2.2 4,-2.8 1,-0.2 5,-0.2 0.921 111.9 49.6 -56.4 -46.6 37.4 -0.2 56.6 87 95 A Q H X S+ 0 0 56 -4,-3.3 4,-1.4 1,-0.2 -1,-0.2 0.930 114.0 44.5 -58.6 -48.6 40.6 0.8 54.6 88 96 A S H X S+ 0 0 49 -4,-2.4 4,-0.5 -5,-0.2 -1,-0.2 0.876 115.3 47.7 -65.1 -40.7 41.2 -2.9 53.7 89 97 A F H >< S+ 0 0 30 -4,-2.8 3,-1.0 1,-0.2 4,-0.3 0.937 113.4 46.8 -67.4 -42.6 37.6 -3.6 52.8 90 98 A I H >< S+ 0 0 19 -4,-2.8 3,-1.6 1,-0.2 -2,-0.2 0.731 93.6 78.0 -77.3 -16.3 37.2 -0.4 50.7 91 99 A T H 3< S+ 0 0 85 -4,-1.4 -1,-0.2 1,-0.3 16,-0.2 0.827 87.1 60.8 -61.2 -30.2 40.5 -1.0 48.8 92 100 A Y T << S- 0 0 89 -3,-1.0 -1,-0.3 -4,-0.5 2,-0.2 0.745 107.5-135.4 -67.1 -25.6 38.7 -3.6 46.7 93 101 A G < - 0 0 4 -3,-1.6 -1,-0.2 -4,-0.3 13,-0.2 -0.567 20.1 -78.4 100.9-165.4 36.3 -0.9 45.5 94 102 A S - 0 0 16 11,-2.3 -83,-0.2 -2,-0.2 -85,-0.1 -0.908 50.6 -73.9-136.5 162.3 32.5 -1.1 45.1 95 103 A P - 0 0 26 0, 0.0 10,-0.1 0, 0.0 8,-0.1 -0.239 55.0-109.7 -57.0 136.6 30.0 -2.5 42.7 96 104 A A - 0 0 9 8,-0.2 8,-0.2 1,-0.1 -84,-0.2 -0.294 27.2-137.7 -66.4 152.8 29.7 -0.6 39.4 97 105 A G - 0 0 17 6,-2.5 -80,-0.1 1,-0.2 -1,-0.1 0.057 53.3 -36.5 -86.9-149.1 26.6 1.4 38.7 98 106 A M >> - 0 0 15 -80,-0.2 4,-2.6 -82,-0.1 3,-0.9 -0.382 66.4-106.4 -78.3 146.3 24.8 1.5 35.3 99 107 A P T 34 S+ 0 0 12 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.272 100.4 29.2 -64.6 154.4 26.7 1.4 32.0 100 108 A N T 34 S+ 0 0 46 1,-0.2 417,-0.3 2,-0.1 3,-0.1 0.616 140.1 12.6 70.3 13.8 27.0 4.6 30.0 101 109 A W T <4 S+ 0 0 69 -3,-0.9 -1,-0.2 1,-0.2 -3,-0.0 0.209 101.3 97.6-179.2 -32.0 26.8 6.9 33.0 102 110 A G S < S- 0 0 24 -4,-2.6 -1,-0.2 1,-0.1 -2,-0.1 -0.147 78.1 -83.5 -74.3 171.8 27.2 5.0 36.2 103 111 A T - 0 0 34 -48,-0.2 -6,-2.5 1,-0.1 -1,-0.1 -0.351 18.4-141.3 -74.7 154.8 30.4 4.6 38.3 104 112 A S - 0 0 70 -8,-0.2 -8,-0.2 2,-0.2 -1,-0.1 0.659 38.3-128.4 -83.7 -23.7 33.0 1.9 37.6 105 113 A G + 0 0 3 1,-0.3 -11,-2.3 -10,-0.1 2,-0.3 0.477 61.3 138.0 89.1 4.0 33.4 1.5 41.4 106 114 A E - 0 0 145 -13,-0.2 2,-0.4 -11,-0.0 -1,-0.3 -0.647 32.4-167.7 -86.7 136.7 37.2 1.9 41.3 107 115 A L - 0 0 34 -2,-0.3 2,-0.1 -16,-0.2 0, 0.0 -0.965 15.4-131.0-126.1 142.0 38.8 4.0 44.0 108 116 A S > - 0 0 61 -2,-0.4 4,-2.5 1,-0.1 5,-0.2 -0.366 36.6-100.5 -81.6 167.6 42.4 5.4 44.3 109 117 A A H > S+ 0 0 81 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.901 124.4 48.5 -55.8 -44.1 44.5 4.9 47.4 110 118 A E H > S+ 0 0 132 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.928 111.2 49.6 -62.9 -44.5 43.7 8.5 48.6 111 119 A Q H > S+ 0 0 44 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.866 106.8 56.2 -63.0 -38.0 39.9 8.0 47.9 112 120 A V H X S+ 0 0 4 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.933 108.7 46.6 -59.8 -47.0 39.9 4.8 49.9 113 121 A D H X S+ 0 0 61 -4,-1.9 4,-2.4 1,-0.2 5,-0.2 0.903 110.7 53.1 -62.2 -41.6 41.4 6.5 53.0 114 122 A L H X S+ 0 0 7 -4,-2.2 4,-2.8 1,-0.2 -1,-0.2 0.916 110.1 47.4 -58.6 -46.8 38.9 9.3 52.6 115 123 A M H X S+ 0 0 5 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.909 110.7 50.8 -64.0 -43.1 36.0 6.9 52.5 116 124 A A H X S+ 0 0 0 -4,-2.3 4,-0.5 2,-0.2 -1,-0.2 0.927 114.9 43.8 -60.8 -43.5 37.2 4.9 55.6 117 125 A N H >X S+ 0 0 37 -4,-2.4 3,-1.3 1,-0.2 4,-0.5 0.911 110.0 55.7 -68.2 -41.1 37.6 8.2 57.5 118 126 A Y H >< S+ 0 0 2 -4,-2.8 3,-1.4 1,-0.3 -2,-0.2 0.899 103.1 56.2 -57.8 -41.9 34.2 9.5 56.3 119 127 A L H 3< S+ 0 0 10 -4,-2.2 -1,-0.3 1,-0.3 -41,-0.2 0.663 102.2 56.2 -65.8 -19.5 32.5 6.4 57.6 120 128 A L H << S+ 0 0 14 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.517 97.1 81.4 -89.0 -9.7 33.9 7.0 61.1 121 129 A L S << S- 0 0 0 -3,-1.4 -87,-0.1 -4,-0.5 -43,-0.1 -0.518 90.0-100.5 -96.2 161.5 32.4 10.5 61.3 122 130 A D - 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0 0 15 -9,-0.4 4,-2.4 1,-0.1 3,-0.7 -0.340 60.5-102.4 -69.3 157.7 19.8 23.6 66.0 635 83 B P H 3> S+ 0 0 10 0, 0.0 4,-2.5 0, 0.0 5,-0.3 0.789 118.8 61.0 -53.5 -36.3 23.5 24.3 65.6 636 84 B D H 3> S+ 0 0 102 1,-0.2 4,-1.0 2,-0.2 44,-0.0 0.963 114.0 36.4 -55.8 -48.3 23.1 26.3 62.4 637 85 B L H <> S+ 0 0 67 -3,-0.7 4,-1.5 1,-0.2 -1,-0.2 0.892 117.9 49.2 -70.4 -45.9 21.0 28.8 64.2 638 86 B T H X S+ 0 0 0 -4,-2.4 4,-2.8 41,-0.2 8,-0.2 0.859 106.7 55.2 -67.8 -35.6 22.8 28.8 67.5 639 87 B R H < S+ 0 0 80 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.847 106.8 51.9 -67.8 -29.4 26.3 29.2 66.0 640 88 B D H < S+ 0 0 144 -4,-1.0 -1,-0.2 -5,-0.3 -2,-0.2 0.881 110.9 47.4 -70.2 -38.4 25.0 32.4 64.2 641 89 B L H < S- 0 0 81 -4,-1.5 4,-0.5 1,-0.0 -2,-0.2 0.924 108.1-148.7 -66.9 -44.6 23.7 33.7 67.5 642 90 B G X - 0 0 21 -4,-2.8 4,-2.1 1,-0.1 5,-0.2 0.107 24.0 -75.8 93.1 159.2 27.1 32.9 69.2 643 91 B F H > S+ 0 0 58 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.867 124.8 55.1 -56.3 -48.2 28.1 31.8 72.7 644 92 B D H > S+ 0 0 120 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.927 109.9 46.1 -54.8 -49.9 27.8 35.3 74.2 645 93 B Y H > S+ 0 0 69 -4,-0.5 4,-2.9 2,-0.2 5,-0.2 0.929 114.7 47.4 -58.5 -49.0 24.2 35.7 73.2 646 94 B L H X S+ 0 0 7 -4,-2.1 4,-2.4 1,-0.2 5,-0.2 0.924 112.3 49.5 -59.8 -46.4 23.3 32.1 74.3 647 95 B Q H X S+ 0 0 57 -4,-3.1 4,-1.4 2,-0.2 -1,-0.2 0.915 114.6 44.9 -59.1 -46.9 25.0 32.6 77.7 648 96 B S H X S+ 0 0 47 -4,-2.5 4,-1.1 -5,-0.2 3,-0.3 0.952 113.7 48.4 -62.5 -51.7 23.2 36.0 78.3 649 97 B F H >X S+ 0 0 28 -4,-2.9 3,-0.6 1,-0.2 4,-0.5 0.919 114.0 46.2 -56.3 -48.5 19.8 34.7 77.2 650 98 B I H 3< S+ 0 0 29 -4,-2.4 3,-0.4 1,-0.2 -1,-0.2 0.759 99.5 69.7 -68.4 -26.6 20.0 31.6 79.3 651 99 B T H 3< S+ 0 0 83 -4,-1.4 16,-0.2 -3,-0.3 -1,-0.2 0.885 88.9 65.3 -62.3 -35.0 21.3 33.5 82.4 652 100 B Y H << S- 0 0 100 -4,-1.1 -1,-0.2 -3,-0.6 -2,-0.2 0.889 112.4-104.6 -54.9 -46.8 17.9 35.2 82.8 653 101 B G < - 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