==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-SEP-07 2VCA . COMPND 2 MOLECULE: ALPHA-N-ACETYLGLUCOSAMINIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM PERFRINGENS; . AUTHOR E.FICKO-BLEAN,K.A.STUBBS,O.BERG,D.J.VOCADLO,A.B.BORASTON . 886 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32831.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 589 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 80 9.0 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 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 54 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 83 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 281 31.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 2.0 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 8 1 0 1 0 3 1 2 1 4 1 2 1 1 0 2 0 0 1 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 1 2 3 1 3 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 . 5 4 0 2 2 0 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 1 1 0 0 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 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 26 A G 0 0 61 0, 0.0 127,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 152.8 -38.7 32.7 8.4 2 27 A V - 0 0 86 125,-0.1 127,-2.7 128,-0.1 51,-0.1 0.465 360.0-135.7-102.2 158.4 -40.6 31.9 10.4 3 28 A E B -A 128 0A 77 125,-0.2 2,-1.1 1,-0.1 125,-0.2 -0.307 15.5-126.5 -72.9 148.1 -38.8 30.0 13.1 4 29 A I + 0 0 16 123,-2.7 123,-0.2 1,-0.1 -1,-0.1 -0.664 45.4 156.7-100.7 81.9 -40.4 26.8 14.3 5 30 A T + 0 0 112 -2,-1.1 2,-0.3 1,-0.1 -1,-0.1 0.140 50.9 55.7-103.9 17.0 -40.4 27.6 18.0 6 31 A E S S+ 0 0 139 40,-0.2 -1,-0.1 1,-0.0 0, 0.0 -0.943 99.2 15.3-155.8 124.4 -43.3 25.3 19.3 7 32 A G S S+ 0 0 37 -2,-0.3 2,-0.5 1,-0.3 -2,-0.1 0.601 78.2 141.7 99.7 14.9 -44.1 21.6 19.1 8 33 A V + 0 0 38 -4,-0.1 -1,-0.3 17,-0.1 2,-0.3 -0.786 22.4 176.0-105.6 127.5 -40.8 20.3 18.1 9 34 A T E -B 45 0A 84 36,-1.9 36,-2.5 -2,-0.5 2,-0.3 -0.778 9.7-155.5-126.6 166.4 -39.3 17.0 19.4 10 35 A V E -B 44 0A 23 -2,-0.3 2,-0.3 34,-0.2 34,-0.2 -0.985 5.4-165.5-145.9 148.5 -36.2 15.0 18.7 11 36 A T E -B 43 0A 87 32,-2.2 32,-2.6 -2,-0.3 2,-0.3 -0.944 4.6-178.4-128.5 156.4 -34.8 11.5 18.9 12 37 A A E -B 42 0A 32 -2,-0.3 30,-0.1 30,-0.2 3,-0.1 -0.956 27.8-138.2-142.5 163.0 -31.4 9.9 18.7 13 38 A K S S+ 0 0 42 28,-0.6 2,-0.3 -2,-0.3 29,-0.1 0.384 87.0 12.0-103.7 1.1 -30.2 6.3 18.9 14 39 A G + 0 0 11 27,-0.2 2,-0.3 23,-0.1 -1,-0.3 -0.924 60.2 171.4-170.0 150.9 -27.2 7.0 21.2 15 40 A N - 0 0 61 -2,-0.3 20,-0.2 20,-0.2 2,-0.2 -0.971 35.1-110.9-159.0 150.1 -25.7 9.7 23.4 16 41 A T > - 0 0 19 18,-1.8 3,-2.9 3,-0.3 18,-0.2 -0.462 64.2 -74.2 -73.5 146.2 -22.9 10.3 25.9 17 42 A E T 3 S+ 0 0 186 1,-0.3 -1,-0.1 -2,-0.2 0, 0.0 -0.160 118.9 10.7 -48.8 117.0 -24.3 10.9 29.4 18 43 A G T 3 S+ 0 0 47 -3,-0.1 2,-1.1 1,-0.0 -1,-0.3 0.023 106.4 92.6 100.1 -28.3 -25.7 13.9 30.0 19 44 A N < + 0 0 28 -3,-2.9 15,-2.0 15,-0.1 -3,-0.3 -0.471 58.2 171.3-104.9 67.0 -25.7 14.9 26.4 20 45 A T > - 0 0 47 -2,-1.1 3,-1.7 13,-0.2 4,-0.2 -0.191 46.2-105.8 -78.8 159.3 -29.1 13.8 25.3 21 46 A A G > S+ 0 0 11 1,-0.3 3,-2.4 2,-0.2 4,-0.3 0.838 114.6 63.6 -51.5 -43.6 -31.0 14.4 22.0 22 47 A D G > S+ 0 0 86 1,-0.3 3,-1.3 2,-0.2 -1,-0.3 0.711 89.1 71.4 -56.4 -22.6 -33.4 17.0 23.5 23 48 A L G < S+ 0 0 32 -3,-1.7 3,-0.4 1,-0.3 -1,-0.3 0.596 85.8 66.3 -73.3 -10.4 -30.4 19.2 24.2 24 49 A A G < S+ 0 0 0 -3,-2.4 101,-1.4 8,-0.2 -1,-0.3 0.672 112.1 32.2 -75.9 -19.5 -30.1 19.8 20.5 25 50 A I S < S+ 0 0 37 -3,-1.3 -2,-0.2 -4,-0.3 -1,-0.2 0.028 84.6 104.1-129.3 27.2 -33.4 21.7 20.6 26 51 A D S S- 0 0 66 -3,-0.4 -1,-0.1 97,-0.3 -3,-0.1 0.322 88.3-115.2 -97.2 8.0 -33.6 23.4 24.0 27 52 A G S S+ 0 0 68 1,-0.2 2,-0.6 -3,-0.1 97,-0.1 0.487 81.7 117.8 73.8 4.6 -32.7 26.9 22.8 28 53 A D > - 0 0 71 95,-0.2 3,-1.1 -5,-0.2 -2,-0.2 -0.916 50.7-164.0-113.1 116.5 -29.5 26.8 24.9 29 54 A L T 3 S+ 0 0 96 -2,-0.6 -1,-0.1 1,-0.2 95,-0.1 0.642 88.5 62.7 -71.2 -15.1 -26.2 27.1 23.0 30 55 A S T 3 S+ 0 0 89 93,-0.1 2,-0.3 2,-0.0 -1,-0.2 0.498 96.2 65.8 -91.6 -5.4 -24.3 25.8 26.1 31 56 A T < + 0 0 35 -3,-1.1 2,-0.3 92,-0.2 -5,-0.1 -0.907 65.6 177.9-117.5 148.2 -26.0 22.3 26.1 32 57 A Y - 0 0 56 -2,-0.3 2,-0.2 -14,-0.1 91,-0.2 -1.000 33.3-121.0-149.4 141.3 -25.6 19.7 23.3 33 58 A W E -G 122 0B 1 89,-1.7 89,-1.4 -2,-0.3 2,-0.3 -0.586 36.3-169.4 -59.9 142.9 -26.5 16.3 22.1 34 59 A E E -G 121 0B 19 -15,-2.0 -18,-1.8 -2,-0.2 87,-0.2 -0.986 19.6-118.1-142.9 140.6 -23.4 14.2 21.6 35 60 A S - 0 0 2 85,-2.2 -20,-0.2 -2,-0.3 5,-0.1 -0.437 19.2-174.1 -79.7 145.4 -23.1 10.8 20.0 36 61 A S + 0 0 59 3,-0.3 2,-0.2 -2,-0.1 -1,-0.1 0.566 68.6 9.3-107.9 -16.4 -21.8 7.8 21.9 37 62 A N S S- 0 0 62 2,-0.5 -23,-0.1 -23,-0.1 -21,-0.1 -0.605 103.0 -55.9-148.2-159.1 -21.6 5.4 18.9 38 63 A D S S+ 0 0 59 -2,-0.2 2,-0.9 2,-0.1 313,-0.1 0.498 104.9 90.2 -84.2 -3.7 -21.8 4.8 15.2 39 64 A Y + 0 0 27 1,-0.1 -2,-0.5 -26,-0.1 -3,-0.3 -0.851 49.5 165.2 -81.8 104.2 -25.2 6.4 15.1 40 65 A K + 0 0 22 -2,-0.9 71,-2.3 -5,-0.1 2,-0.3 -0.091 41.7 90.5-115.0 35.0 -24.3 10.0 14.5 41 66 A W E - C 0 110A 20 69,-0.2 -28,-0.6 71,-0.0 2,-0.3 -0.933 54.0-154.9-128.5 151.8 -27.6 11.4 13.5 42 67 A I E -BC 12 109A 0 67,-1.6 67,-2.0 -2,-0.3 2,-0.5 -0.888 12.1-141.2-117.5 154.8 -30.7 12.9 15.1 43 68 A E E -BC 11 108A 33 -32,-2.6 -32,-2.2 -2,-0.3 2,-0.5 -0.971 14.6-162.0-120.3 119.1 -34.3 12.9 13.9 44 69 A V E -BC 10 107A 2 63,-3.0 63,-2.3 -2,-0.5 2,-0.4 -0.871 4.8-157.1-103.4 124.0 -36.4 16.1 14.5 45 70 A D E -BC 9 106A 38 -36,-2.5 -36,-1.9 -2,-0.5 61,-0.2 -0.864 3.9-158.3 -95.4 134.3 -40.2 16.1 14.3 46 71 A L E - 0 0 2 59,-2.6 -40,-0.2 -2,-0.4 60,-0.1 0.452 37.7-113.3 -94.5 -1.3 -41.6 19.5 13.6 47 72 A G E S+ 0 0 48 58,-0.4 2,-0.2 -38,-0.1 -39,-0.1 0.774 90.5 4.4 71.8 29.0 -45.1 19.0 14.9 48 73 A G E S- 0 0 8 57,-0.4 2,-0.5 2,-0.1 -2,-0.3 -0.779 98.4 -63.7 146.8 168.2 -46.6 19.2 11.4 49 74 A I E + 0 0 3 85,-2.4 83,-2.8 -2,-0.2 84,-0.6 -0.751 52.0 178.7 -87.8 128.4 -45.6 19.6 7.8 50 75 A Y E -DC 131 104A 22 54,-2.5 54,-2.6 -2,-0.5 2,-0.9 -0.956 35.5-123.0-126.3 144.5 -43.8 22.9 6.9 51 76 A E E -DC 130 103A 87 79,-2.8 79,-2.2 -2,-0.3 52,-0.3 -0.836 43.3-139.7 -81.1 109.2 -42.3 24.2 3.7 52 77 A L E +DC 129 102A 0 50,-3.4 50,-1.0 -2,-0.9 49,-0.9 -0.492 36.2 166.2 -81.1 140.9 -38.8 24.8 4.9 53 78 A S E + 0 0 22 75,-2.6 46,-1.3 1,-0.4 2,-0.3 0.627 66.8 17.4-118.3 -32.0 -36.7 27.8 3.9 54 79 A K E -DC 128 98A 75 74,-1.5 74,-2.7 44,-0.2 2,-0.4 -0.999 48.9-167.4-146.9 143.7 -33.8 27.7 6.4 55 80 A I E -DC 127 97A 0 42,-2.5 42,-3.1 -2,-0.3 2,-0.5 -0.995 13.9-162.9-129.9 130.7 -32.0 25.4 8.7 56 81 A E E -DC 126 96A 33 70,-2.9 70,-2.5 -2,-0.4 2,-0.4 -0.953 4.9-166.3-117.5 128.8 -29.5 26.8 11.2 57 82 A I E -DC 125 95A 1 38,-2.7 38,-2.9 -2,-0.5 2,-0.4 -0.958 5.9-172.7-122.8 127.8 -26.9 24.6 13.0 58 83 A F E -D 124 0A 22 66,-3.0 65,-2.2 -2,-0.4 66,-1.3 -0.953 8.3-158.4-113.8 139.0 -24.7 25.3 16.0 59 84 A N - 0 0 17 -2,-0.4 63,-0.1 32,-0.3 35,-0.1 -0.644 28.8-113.4-106.7 170.1 -22.0 23.1 17.3 60 85 A K S S+ 0 0 84 -2,-0.2 2,-0.2 63,-0.0 62,-0.0 0.652 91.5 6.9 -79.6 -17.9 -20.4 23.0 20.8 61 86 A D S S- 0 0 46 2,-0.1 -2,-0.3 30,-0.1 62,-0.1 -0.650 86.9 -83.8-145.0-161.5 -17.0 24.2 19.7 62 87 A E S S+ 0 0 145 -2,-0.2 30,-0.0 27,-0.1 2,-0.0 0.009 75.1 124.9-110.7 26.7 -14.9 25.6 16.8 63 88 A A S S- 0 0 11 26,-0.2 27,-2.2 1,-0.1 2,-0.6 -0.238 71.7 -93.0 -73.8 169.9 -13.9 22.3 15.1 64 89 A V B -H 89 0C 23 25,-0.2 51,-2.2 -2,-0.0 2,-0.4 -0.803 47.5-169.2 -88.9 118.9 -14.6 21.5 11.5 65 90 A Y E -E 114 0A 0 -2,-0.6 2,-0.4 23,-0.6 49,-0.2 -0.854 12.4-169.2-111.9 144.4 -17.9 19.7 11.0 66 91 A K E +E 113 0A 26 47,-1.7 47,-1.8 -2,-0.4 46,-0.9 -0.996 19.3 159.3-130.2 137.9 -19.4 18.0 8.0 67 92 A Y E -EF 111 84A 1 17,-1.7 17,-3.0 -2,-0.4 2,-0.4 -0.993 31.3-135.2-156.9 157.5 -23.0 16.8 7.9 68 93 A N E -EF 110 83A 9 42,-2.5 42,-2.8 -2,-0.3 2,-0.4 -0.958 17.5-151.3-121.6 137.8 -25.9 15.8 5.6 69 94 A I E -EF 109 82A 0 13,-3.4 12,-2.8 -2,-0.4 13,-1.6 -0.929 13.7-177.4-116.6 130.7 -29.5 17.0 6.1 70 95 A Y E -EF 108 80A 2 38,-2.8 38,-2.7 -2,-0.4 2,-0.3 -0.899 6.1-160.5-125.2 151.5 -32.6 15.0 5.0 71 96 A A E -EF 107 79A 6 8,-2.9 8,-2.7 -2,-0.3 2,-0.4 -0.952 2.2-161.3-133.0 152.1 -36.3 15.7 5.1 72 97 A S E +E 106 0A 1 34,-2.3 33,-3.0 -2,-0.3 34,-1.9 -0.995 17.2 174.0-136.0 131.0 -39.5 13.7 4.9 73 98 A E S S+ 0 0 91 -2,-0.4 31,-0.1 4,-0.4 -1,-0.1 0.489 90.2 42.6-104.2 -11.3 -43.1 14.7 4.1 74 99 A D S S- 0 0 60 3,-0.4 4,-0.1 62,-0.1 -1,-0.1 0.438 104.6-120.0-111.8 -3.6 -44.6 11.2 4.1 75 100 A G S S+ 0 0 16 2,-0.3 64,-0.2 1,-0.1 3,-0.1 0.374 101.9 62.6 79.6 -5.3 -42.8 9.8 7.2 76 101 A E S S+ 0 0 60 1,-0.2 2,-0.6 62,-0.1 280,-0.1 0.765 89.2 59.7-111.9 -52.3 -41.1 7.0 5.2 77 102 A N - 0 0 54 690,-0.1 2,-0.7 693,-0.0 -3,-0.4 -0.745 58.9-167.9 -91.6 118.8 -38.8 8.6 2.6 78 103 A F - 0 0 2 -2,-0.6 692,-2.5 -6,-0.1 2,-0.3 -0.920 12.9-173.4-106.8 109.9 -36.0 10.8 3.8 79 104 A N E -F 71 0A 71 -8,-2.7 -8,-2.9 -2,-0.7 2,-0.3 -0.784 30.0-102.6-109.2 148.6 -34.5 12.7 1.0 80 105 A K E +F 70 0A 30 -2,-0.3 -10,-0.3 -10,-0.3 3,-0.1 -0.517 42.4 162.8 -78.4 127.7 -31.4 14.9 1.1 81 106 A I E - 0 0 33 -12,-2.8 2,-0.3 1,-0.4 19,-0.2 0.572 63.5 -1.1-118.8 -19.8 -32.1 18.7 1.1 82 107 A A E -F 69 0A 12 -13,-1.6 -13,-3.4 17,-0.1 -1,-0.4 -0.975 56.6-178.1-165.3 164.2 -28.8 20.2 2.3 83 108 A Y E -F 68 0A 96 -2,-0.3 2,-0.5 -15,-0.3 -15,-0.2 -0.975 21.4-138.4-163.6 153.8 -25.3 19.4 3.4 84 109 A K E +F 67 0A 10 -17,-3.0 -17,-1.7 -2,-0.3 -2,-0.0 -0.988 35.3 147.6-117.6 120.2 -22.0 20.9 4.7 85 110 A N + 0 0 56 -2,-0.5 -1,-0.1 -19,-0.2 -19,-0.1 0.359 39.0 108.1-127.4 -0.8 -18.8 19.4 3.2 86 111 A N S S- 0 0 69 1,-0.1 -21,-0.0 -21,-0.1 -2,-0.0 -0.305 77.3-115.4 -72.2 165.3 -16.5 22.5 3.2 87 112 A D + 0 0 118 -23,-0.1 2,-0.2 -2,-0.0 -1,-0.1 0.114 65.0 138.6 -91.0 20.8 -13.6 22.8 5.6 88 113 A N - 0 0 104 -23,-0.1 -23,-0.6 1,-0.1 2,-0.1 -0.437 53.9-119.2 -72.0 137.1 -15.0 25.8 7.4 89 114 A V B -H 64 0C 79 -25,-0.2 -25,-0.2 -2,-0.2 2,-0.2 -0.431 26.3-116.0 -68.1 144.1 -14.7 26.0 11.2 90 115 A S + 0 0 3 -27,-2.2 2,-0.2 -2,-0.1 -1,-0.1 -0.543 43.5 173.7 -70.8 149.7 -17.8 26.2 13.2 91 116 A D > - 0 0 66 -2,-0.2 3,-1.4 -29,-0.0 -32,-0.3 -0.840 48.1 -77.4-147.0-173.1 -18.2 29.5 15.2 92 117 A S T 3 S+ 0 0 100 1,-0.3 -2,-0.0 -2,-0.2 -30,-0.0 0.581 120.2 62.8 -71.0 -10.7 -20.6 31.4 17.4 93 118 A N T 3 S- 0 0 121 1,-0.1 -1,-0.3 3,-0.0 -3,-0.0 0.624 97.7-143.3 -87.7 -14.8 -22.7 32.6 14.4 94 119 A G < - 0 0 15 -3,-1.4 2,-0.5 -35,-0.1 -36,-0.2 0.084 23.5 -72.5 72.4 169.5 -23.7 29.1 13.4 95 120 A N E -C 57 0A 27 -38,-2.9 -38,-2.7 -4,-0.1 2,-0.5 -0.902 42.2-158.6-104.6 126.0 -24.2 27.7 9.9 96 121 A M E -C 56 0A 95 -2,-0.5 2,-0.5 -40,-0.2 -40,-0.2 -0.917 8.2-169.9-107.5 123.3 -27.2 28.8 8.0 97 122 A H E -C 55 0A 32 -42,-3.1 -42,-2.5 -2,-0.5 2,-0.6 -0.957 15.3-138.9-117.3 125.0 -28.5 26.7 5.1 98 123 A T E -C 54 0A 95 -2,-0.5 2,-0.3 -44,-0.2 -44,-0.2 -0.735 16.9-170.8 -72.5 113.8 -31.1 27.7 2.5 99 124 A I E - 0 0 5 -46,-1.3 2,-0.9 -2,-0.6 -17,-0.1 -0.818 27.3-122.9 -88.4 152.5 -33.6 25.0 1.6 100 125 A D E - 0 0 135 -2,-0.3 -47,-0.2 -19,-0.2 -48,-0.1 -0.635 63.6 -67.8 -99.1 76.9 -35.9 25.8 -1.3 101 126 A N E S+ 0 0 90 -2,-0.9 2,-0.4 -49,-0.9 -48,-0.2 0.837 74.4 174.3 46.3 48.4 -39.3 25.4 0.1 102 127 A V E -C 52 0A 49 -50,-1.0 -50,-3.4 -51,-0.1 2,-0.3 -0.699 32.9-120.7 -84.1 130.2 -39.2 21.7 0.7 103 128 A R E +C 51 0A 74 -2,-0.4 2,-0.3 -52,-0.3 -52,-0.3 -0.546 43.0 167.6 -66.0 128.6 -42.1 20.2 2.5 104 129 A A E +C 50 0A 0 -54,-2.6 -54,-2.5 -2,-0.3 -31,-0.3 -0.955 34.8 169.7-151.7 130.4 -41.1 18.4 5.7 105 130 A G E S+ 0 0 0 -33,-3.0 -59,-2.6 -2,-0.3 -57,-0.4 0.626 86.7 26.4 -99.7 -28.1 -42.7 16.9 8.8 106 131 A K E -CE 45 72A 51 -34,-1.9 -34,-2.3 -61,-0.2 2,-0.3 -0.951 66.9-161.5-133.9 155.1 -39.5 15.4 9.9 107 132 A I E -CE 44 71A 0 -63,-2.3 -63,-3.0 -2,-0.3 2,-0.4 -0.996 4.1-156.6-135.4 139.5 -35.7 16.1 9.4 108 133 A R E -CE 43 70A 34 -38,-2.7 -38,-2.8 -2,-0.3 2,-0.5 -0.964 3.9-167.0-113.6 137.9 -32.6 14.0 9.8 109 134 A I E -CE 42 69A 0 -67,-2.0 -67,-1.6 -2,-0.4 2,-0.7 -0.966 3.8-169.9-123.7 112.1 -29.1 15.5 10.5 110 135 A D E -CE 41 68A 28 -42,-2.8 -42,-2.5 -2,-0.5 2,-1.0 -0.905 7.3-159.5-106.5 109.3 -26.2 13.1 10.0 111 136 A V E + E 0 67A 0 -71,-2.3 -44,-0.3 -2,-0.7 9,-0.1 -0.791 16.1 173.3 -92.1 102.6 -22.9 14.5 11.3 112 137 A V E + 0 0 16 -2,-1.0 2,-0.4 -46,-0.9 -45,-0.2 0.676 58.9 37.6 -88.0 -20.0 -20.3 12.4 9.5 113 138 A Q E + E 0 66A 31 -47,-1.8 -47,-1.7 735,-0.0 2,-0.4 -0.997 42.7 172.8-140.6 137.3 -17.2 14.4 10.6 114 139 A N E > - E 0 65A 5 3,-0.4 3,-0.6 -2,-0.4 -49,-0.2 -0.947 20.2-155.8-131.5 114.8 -15.8 16.2 13.6 115 140 A S T 3 S+ 0 0 58 -51,-2.2 -50,-0.1 -2,-0.4 3,-0.1 0.714 94.1 46.4 -61.0 -20.0 -12.2 17.3 13.0 116 141 A N T 3 S+ 0 0 115 -52,-0.2 2,-0.3 1,-0.2 -1,-0.2 0.674 120.3 11.8 -96.7 -23.0 -11.6 17.3 16.8 117 142 A S < - 0 0 37 -3,-0.6 -3,-0.4 2,-0.2 -1,-0.2 -0.974 60.5-120.6-153.1 158.8 -13.2 14.1 17.9 118 143 A D S S+ 0 0 72 -2,-0.3 2,-0.3 -5,-0.1 -1,-0.1 0.740 100.2 78.5 -68.6 -29.1 -14.7 10.7 16.9 119 144 A R S S- 0 0 123 -3,-0.1 2,-0.2 -83,-0.0 -2,-0.2 -0.629 71.5-154.3 -82.2 141.5 -17.8 12.0 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694 719 A Y H X S+ 0 0 3 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.931 113.2 42.8 -56.5 -52.2 -8.6 -10.0 -17.7 695 720 A D H X S+ 0 0 7 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.874 111.6 54.8 -66.4 -38.6 -5.5 -12.2 -17.1 696 721 A F H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 5,-0.2 0.943 109.9 46.8 -59.9 -48.9 -3.2 -9.7 -18.7 697 722 A A H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 5,-0.2 0.897 111.2 54.3 -57.3 -41.1 -4.5 -7.0 -16.3 698 723 A D H X S+ 0 0 3 -4,-2.1 4,-1.1 1,-0.2 -2,-0.2 0.907 113.7 38.4 -58.7 -47.9 -4.1 -9.5 -13.4 699 724 A I H X S+ 0 0 2 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.848 115.9 52.1 -76.7 -34.1 -0.4 -10.3 -14.1 700 725 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.863 109.3 48.4 -69.4 -39.6 0.6 -6.7 -15.0 701 726 A K H X S+ 0 0 0 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.837 111.5 52.9 -68.7 -30.1 -0.9 -5.2 -11.8 702 727 A Q H X S+ 0 0 5 -4,-1.1 4,-2.6 -5,-0.2 -2,-0.2 0.889 106.0 52.7 -67.1 -42.9 1.0 -8.0 -10.0 703 728 A L H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.936 112.3 45.0 -54.8 -50.3 4.2 -6.9 -11.7 704 729 A L H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.854 111.1 52.1 -68.1 -36.5 3.7 -3.3 -10.6 705 730 A A H X S+ 0 0 6 -4,-2.1 4,-1.3 2,-0.2 -60,-0.4 0.930 112.1 48.7 -58.2 -46.4 2.7 -4.4 -7.0 706 731 A N H X S+ 0 0 4 -4,-2.6 4,-0.8 1,-0.2 -2,-0.2 0.885 113.6 43.7 -61.8 -44.4 6.0 -6.5 -7.0 707 732 A S H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 3,-0.3 0.837 105.9 61.8 -74.7 -33.5 8.2 -3.6 -8.2 708 733 A A H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.879 99.4 56.9 -57.0 -40.0 6.6 -1.0 -5.9 709 734 A Q H X S+ 0 0 38 -4,-1.3 4,-1.5 1,-0.2 -1,-0.2 0.856 109.0 46.0 -60.2 -37.6 7.8 -3.1 -2.9 710 735 A E H X S+ 0 0 50 -4,-0.8 4,-2.0 -3,-0.3 -2,-0.2 0.890 113.3 48.1 -72.7 -40.6 11.4 -2.8 -4.2 711 736 A Y H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.860 108.4 56.0 -67.5 -36.6 11.0 1.0 -4.9 712 737 A Y H X S+ 0 0 14 -4,-2.8 4,-2.1 2,-0.2 5,-0.2 0.904 106.5 50.5 -60.2 -45.2 9.5 1.5 -1.5 713 738 A E H X S+ 0 0 101 -4,-1.5 4,-2.5 1,-0.2 3,-0.2 0.963 110.2 49.1 -54.3 -55.9 12.6 -0.2 0.1 714 739 A V H X S+ 0 0 30 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.862 112.5 48.7 -52.4 -39.6 15.0 2.1 -1.9 715 740 A M H X S+ 0 0 0 -4,-1.9 4,-1.2 2,-0.2 -1,-0.2 0.817 109.5 49.6 -79.6 -33.6 13.0 5.2 -0.9 716 741 A C H X S+ 0 0 12 -4,-2.1 4,-1.9 -3,-0.2 -1,-0.2 0.879 110.3 53.3 -64.9 -40.8 12.9 4.3 2.8 717 742 A N H X S+ 0 0 90 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.915 106.4 52.3 -59.3 -45.3 16.7 3.7 2.5 718 743 A A H <>S+ 0 0 0 -4,-2.1 5,-1.8 1,-0.2 9,-0.3 0.769 110.2 48.8 -64.6 -30.7 17.2 7.2 1.0 719 744 A Y H ><5S+ 0 0 45 -4,-1.2 3,-2.0 3,-0.2 -1,-0.2 0.902 109.7 50.4 -62.8 -49.9 15.2 8.7 3.9 720 745 A N H 3<5S+ 0 0 104 -4,-1.9 -2,-0.2 1,-0.3 -3,-0.1 0.759 109.6 50.9 -75.1 -26.5 17.1 6.9 6.5 721 746 A N T 3<5S- 0 0 132 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.1 0.277 113.9-116.5 -87.2 4.8 20.4 8.0 5.1 722 747 A G T < 5 + 0 0 53 -3,-2.0 2,-1.4 1,-0.2 -3,-0.2 0.611 61.7 151.4 68.1 16.8 19.4 11.6 4.9 723 748 A N >< + 0 0 75 -5,-1.8 4,-2.4 -6,-0.2 5,-0.2 -0.602 17.1 175.9 -91.2 88.0 19.5 11.7 1.2 724 749 A G H > S+ 0 0 16 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4,-1.5 2,-0.2 -2,-0.2 0.903 109.5 45.4 -62.6 -44.3 7.1 5.3 -6.7 735 760 A L H X S+ 0 0 20 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.884 112.1 51.4 -68.2 -39.3 4.2 7.8 -7.1 736 761 A E H X S+ 0 0 86 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.851 105.6 57.2 -62.2 -37.3 4.4 7.6 -10.9 737 762 A L H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.898 105.7 49.6 -58.7 -43.6 4.3 3.8 -10.6 738 763 A I H X S+ 0 0 0 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.872 107.9 54.3 -65.4 -36.6 1.0 4.0 -8.7 739 764 A K H X S+ 0 0 100 -4,-1.7 4,-1.3 2,-0.2 -2,-0.2 0.888 108.7 47.3 -65.4 -38.1 -0.4 6.3 -11.5 740 765 A L H X S+ 0 0 6 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.891 109.3 55.0 -64.7 -42.6 0.5 3.7 -14.1 741 766 A Q H X S+ 0 0 2 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.915 104.0 54.4 -55.0 -46.4 -1.1 1.1 -11.8 742 767 A E H X S+ 0 0 23 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.879 107.9 50.3 -56.4 -40.3 -4.4 3.2 -11.8 743 768 A R H < S+ 0 0 97 -4,-1.3 4,-0.4 2,-0.2 -1,-0.2 0.909 110.7 48.9 -64.4 -42.9 -4.3 3.1 -15.6 744 769 A V H >< S+ 0 0 0 -4,-2.2 3,-1.2 1,-0.2 -2,-0.2 0.930 112.9 47.3 -60.6 -47.0 -3.9 -0.7 -15.6 745 770 A L H >< S+ 0 0 1 -4,-2.8 3,-1.4 1,-0.2 61,-0.4 0.820 99.8 68.5 -66.2 -31.7 -6.7 -1.1 -13.2 746 771 A S T 3< S+ 0 0 17 -4,-1.9 116,-2.6 1,-0.2 -1,-0.2 0.649 85.7 72.6 -60.9 -17.2 -9.0 1.2 -15.2 747 772 A T T < S+ 0 0 17 -3,-1.2 -1,-0.2 -4,-0.4 -2,-0.2 0.686 88.5 67.0 -74.5 -20.5 -9.1 -1.4 -18.0 748 773 A R X - 0 0 8 -3,-1.4 3,-1.3 -4,-0.2 58,-0.2 -0.912 64.2-153.3-111.3 124.8 -11.4 -3.8 -16.1 749 774 A P G > S+ 0 0 57 0, 0.0 3,-1.5 0, 0.0 6,-0.2 0.841 100.3 60.0 -53.6 -37.1 -15.1 -3.2 -15.2 750 775 A E G 3 S+ 0 0 67 1,-0.3 6,-0.0 5,-0.1 -506,-0.0 0.680 101.0 54.9 -70.4 -15.7 -14.6 -5.6 -12.2 751 776 A F G < S+ 0 0 4 -3,-1.3 55,-2.5 -6,-0.3 2,-0.6 0.278 83.2 111.9 -96.8 7.9 -11.9 -3.4 -10.8 752 777 A L B X> -z 806 0K 7 -3,-1.5 4,-1.2 53,-0.2 3,-1.1 -0.752 54.8-158.2 -91.7 121.8 -14.0 -0.2 -10.7 753 778 A I H 3> S+ 0 0 1 53,-1.8 4,-2.7 -2,-0.6 5,-0.2 0.821 93.2 68.3 -56.6 -31.8 -15.0 1.3 -7.3 754 779 A G H 3> S+ 0 0 3 104,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.782 98.4 48.7 -60.2 -31.3 -17.9 3.0 -9.2 755 780 A N H <> S+ 0 0 43 -3,-1.1 4,-2.5 -6,-0.2 -1,-0.2 0.904 111.0 48.8 -75.2 -46.0 -19.6 -0.4 -9.8 756 781 A W H X S+ 0 0 23 -4,-1.2 4,-1.8 2,-0.2 -2,-0.2 0.950 117.7 42.0 -54.6 -52.5 -19.3 -1.5 -6.2 757 782 A I H X S+ 0 0 2 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.915 114.4 49.3 -64.5 -47.3 -20.7 1.8 -5.0 758 783 A E H X S+ 0 0 77 -4,-2.1 4,-1.5 -5,-0.2 -1,-0.2 0.900 108.4 54.2 -63.2 -40.7 -23.4 2.1 -7.6 759 784 A D H X S+ 0 0 53 -4,-2.5 4,-0.6 1,-0.2 3,-0.4 0.932 110.0 48.0 -54.1 -48.1 -24.6 -1.5 -6.9 760 785 A A H >< S+ 0 0 1 -4,-1.8 3,-0.8 1,-0.2 4,-0.3 0.920 112.6 47.9 -57.6 -46.9 -24.9 -0.5 -3.2 761 786 A R H 3< S+ 0 0 29 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.679 121.6 34.9 -71.3 -19.4 -26.8 2.7 -4.0 762 787 A T H 3< S+ 0 0 65 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.2 0.259 81.3 108.6-118.6 10.2 -29.3 1.0 -6.5 763 788 A M S << S+ 0 0 26 -3,-0.8 2,-0.3 -4,-0.6 -2,-0.1 0.753 82.0 40.5 -68.5 -26.1 -29.7 -2.5 -4.9 764 789 A L S S- 0 0 8 -4,-0.3 3,-0.4 -3,-0.1 2,-0.4 -0.833 87.6-122.4-110.7 156.7 -33.3 -1.8 -3.8 765 790 A K S S+ 0 0 134 -2,-0.3 -2,-0.0 1,-0.2 -3,-0.0 -0.833 89.0 20.6-102.7 147.5 -35.9 0.0 -5.8 766 791 A D S S+ 0 0 131 -2,-0.4 -1,-0.2 1,-0.2 2,-0.2 0.820 83.2 164.1 69.1 35.2 -37.7 3.1 -4.6 767 792 A S - 0 0 22 -3,-0.4 -1,-0.2 -6,-0.1 2,-0.1 -0.517 33.6-128.7 -72.1 147.0 -35.0 3.9 -2.0 768 793 A D > - 0 0 8 -2,-0.2 4,-1.8 -692,-0.1 -689,-0.2 -0.395 31.3 -99.8 -83.3 173.5 -34.9 7.3 -0.5 769 794 A D H > S+ 0 0 43 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.865 121.8 61.3 -62.1 -36.5 -31.6 9.4 -0.4 770 795 A W H > S+ 0 0 15 -692,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.938 106.8 43.5 -54.3 -51.6 -31.1 8.3 3.2 771 796 A T H > S+ 0 0 9 -693,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.873 113.4 51.2 -64.4 -40.8 -30.9 4.6 2.3 772 797 A K H X S+ 0 0 43 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.936 112.7 45.9 -62.5 -48.0 -28.7 5.2 -0.7 773 798 A D H X S+ 0 0 1 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.865 113.8 49.0 -61.1 -41.1 -26.2 7.3 1.3 774 799 A L H X S+ 0 0 27 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