==== 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 2VCC . 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) . 32561.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 594 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 5.1 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 . 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 . 56 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 9.5 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 . 19 2.1 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 7 2 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 1 4 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 64 0, 0.0 127,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 164.0 38.8 32.5 -8.1 2 27 A V - 0 0 87 125,-0.1 127,-2.7 128,-0.1 2,-0.1 0.492 360.0-134.3 -95.4 155.6 40.7 31.8 -10.1 3 28 A E B -A 128 0A 82 125,-0.3 2,-1.1 1,-0.1 125,-0.3 -0.411 16.1-127.9 -65.3 135.1 38.9 29.8 -12.8 4 29 A I + 0 0 13 123,-3.1 123,-0.3 1,-0.2 -1,-0.1 -0.752 43.6 159.1 -89.3 97.6 40.7 26.6 -13.9 5 30 A T + 0 0 116 -2,-1.1 2,-0.4 121,-0.1 -1,-0.2 0.444 49.9 57.7-104.5 -3.5 40.6 27.2 -17.7 6 31 A E S S+ 0 0 131 40,-0.1 -1,-0.0 1,-0.1 0, 0.0 -0.981 98.3 17.9-135.8 142.2 43.4 24.9 -18.9 7 32 A G S S+ 0 0 35 -2,-0.4 2,-0.4 1,-0.2 -1,-0.1 0.460 80.2 139.8 84.9 4.1 44.3 21.3 -18.7 8 33 A V + 0 0 40 38,-0.1 2,-0.3 39,-0.1 -1,-0.2 -0.667 22.5 172.2 -90.9 130.7 40.8 20.1 -17.7 9 34 A T E -B 45 0A 82 36,-2.3 36,-1.9 -2,-0.4 2,-0.3 -0.804 12.3-153.4-126.6 169.4 39.3 16.9 -19.2 10 35 A V E -B 44 0A 22 -2,-0.3 2,-0.3 34,-0.2 34,-0.2 -0.994 6.4-167.3-146.9 149.1 36.1 14.8 -18.5 11 36 A T E -B 43 0A 85 32,-1.9 32,-2.4 -2,-0.3 2,-0.3 -0.943 4.7-178.9-128.2 156.6 34.8 11.3 -18.7 12 37 A A E -B 42 0A 32 -2,-0.3 30,-0.1 30,-0.2 3,-0.1 -0.928 29.0-136.0-141.1 171.0 31.3 9.7 -18.5 13 38 A K S S+ 0 0 44 28,-0.6 2,-0.3 1,-0.3 26,-0.1 0.292 87.8 11.6-111.6 7.5 30.0 6.1 -18.7 14 39 A G + 0 0 12 27,-0.2 -1,-0.3 25,-0.1 2,-0.3 -0.915 60.2 172.9-173.6 154.4 27.1 6.9 -20.9 15 40 A N - 0 0 63 -2,-0.3 20,-0.2 20,-0.2 5,-0.1 -0.944 33.7-107.4-163.9 147.6 25.6 9.7 -23.1 16 41 A T > - 0 0 21 18,-1.8 3,-1.6 3,-0.4 2,-0.2 -0.317 65.5 -66.8 -72.1 166.0 22.8 10.3 -25.6 17 42 A E T 3 S- 0 0 194 1,-0.3 -1,-0.1 2,-0.1 3,-0.0 -0.339 120.5 -1.8 -69.4 119.6 23.8 10.6 -29.2 18 43 A G T 3 S+ 0 0 53 -2,-0.2 2,-1.0 -3,-0.1 -1,-0.3 0.156 107.2 100.3 90.8 -15.8 25.8 13.8 -29.8 19 44 A N < + 0 0 31 -3,-1.6 15,-2.0 15,-0.1 -3,-0.4 -0.558 57.8 170.9-101.1 68.0 25.6 14.9 -26.1 20 45 A T > - 0 0 48 -2,-1.0 3,-1.3 13,-0.2 4,-0.2 -0.219 46.6-104.7 -82.3 165.4 29.0 13.7 -25.1 21 46 A A G > S+ 0 0 11 1,-0.3 3,-2.3 2,-0.2 4,-0.3 0.865 114.9 62.0 -56.3 -44.2 31.0 14.3 -21.8 22 47 A D G > S+ 0 0 89 1,-0.3 3,-1.4 2,-0.2 -1,-0.3 0.718 90.5 71.1 -56.9 -23.1 33.4 16.8 -23.3 23 48 A L G X S+ 0 0 31 -3,-1.3 3,-0.5 1,-0.3 -1,-0.3 0.624 85.9 66.2 -72.1 -11.3 30.4 19.1 -24.0 24 49 A A G < S+ 0 0 0 -3,-2.3 101,-1.4 -4,-0.2 -1,-0.3 0.647 111.4 33.8 -77.1 -16.6 30.0 19.7 -20.2 25 50 A I G < S+ 0 0 37 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.2 -0.075 84.6 104.1-131.4 35.5 33.4 21.5 -20.3 26 51 A D S < S- 0 0 64 -3,-0.5 -1,-0.1 97,-0.3 3,-0.1 0.327 87.5-114.0-106.1 8.1 33.5 23.3 -23.7 27 52 A G S S+ 0 0 68 1,-0.2 2,-0.5 -3,-0.1 97,-0.1 0.452 83.6 113.9 77.1 3.3 32.8 26.9 -22.6 28 53 A D > - 0 0 69 95,-0.2 3,-0.6 -5,-0.2 -2,-0.3 -0.927 51.7-164.3-117.2 122.6 29.5 26.8 -24.5 29 54 A L T 3 S+ 0 0 97 -2,-0.5 -1,-0.1 1,-0.2 95,-0.1 0.649 88.0 63.6 -79.0 -16.3 26.2 26.9 -22.7 30 55 A S T 3 S+ 0 0 87 93,-0.0 2,-0.4 2,-0.0 -1,-0.2 0.573 96.0 65.2 -87.7 -13.4 24.3 25.7 -25.8 31 56 A T < + 0 0 35 -3,-0.6 2,-0.3 92,-0.2 -5,-0.2 -0.899 67.5 176.9-110.9 144.7 26.0 22.3 -25.8 32 57 A Y - 0 0 55 -2,-0.4 2,-0.3 -14,-0.1 91,-0.2 -0.988 33.7-119.4-146.2 148.7 25.6 19.7 -23.0 33 58 A W E -G 122 0B 0 89,-2.0 89,-1.4 -2,-0.3 2,-0.4 -0.686 36.2-169.0 -74.3 141.9 26.5 16.2 -21.8 34 59 A E E -G 121 0B 16 -15,-2.0 -18,-1.8 -2,-0.3 87,-0.2 -0.996 19.5-119.3-138.5 136.5 23.3 14.1 -21.3 35 60 A S - 0 0 1 85,-2.1 -20,-0.2 -2,-0.4 5,-0.1 -0.390 21.7-178.2 -71.8 147.2 22.9 10.7 -19.6 36 61 A S + 0 0 59 3,-0.3 2,-0.1 -20,-0.1 -1,-0.1 0.537 69.8 13.8-116.4 -19.1 21.7 7.7 -21.6 37 62 A N S S- 0 0 66 2,-0.3 -23,-0.1 -21,-0.0 -21,-0.1 -0.402 104.6 -62.0-134.6-150.8 21.6 5.1 -18.8 38 63 A D S S+ 0 0 66 -2,-0.1 2,-1.2 1,-0.1 313,-0.1 0.528 102.8 93.8 -89.7 -4.5 21.9 4.8 -14.9 39 64 A Y + 0 0 25 1,-0.1 -2,-0.3 -26,-0.1 -3,-0.3 -0.746 48.3 167.2 -80.8 93.5 25.4 6.3 -14.8 40 65 A K + 0 0 22 -2,-1.2 71,-2.3 -5,-0.1 2,-0.3 0.023 43.6 91.6-100.6 26.1 24.3 9.9 -14.2 41 66 A W E - C 0 110A 20 69,-0.2 -28,-0.6 71,-0.0 2,-0.3 -0.907 53.9-159.3-124.6 150.9 27.7 11.2 -13.2 42 67 A I E -BC 12 109A 0 67,-1.8 67,-2.0 -2,-0.3 2,-0.5 -0.873 13.5-141.4-117.6 156.2 30.7 12.7 -14.9 43 68 A E E -BC 11 108A 32 -32,-2.4 -32,-1.9 -2,-0.3 2,-0.5 -0.969 13.0-161.5-125.0 118.2 34.3 12.8 -13.7 44 69 A V E -BC 10 107A 2 63,-2.4 63,-2.1 -2,-0.5 2,-0.5 -0.844 4.0-159.3-100.4 123.8 36.4 15.9 -14.2 45 70 A D E -BC 9 106A 35 -36,-1.9 -36,-2.3 -2,-0.5 61,-0.2 -0.914 5.4-157.7 -98.9 129.9 40.2 15.8 -14.0 46 71 A L E - 0 0 1 59,-2.3 -40,-0.1 -2,-0.5 -38,-0.1 0.420 39.0-111.1 -90.1 1.8 41.6 19.3 -13.4 47 72 A G E S+ 0 0 44 58,-0.4 2,-0.2 -38,-0.1 -39,-0.1 0.874 91.0 4.1 67.7 38.8 45.1 18.6 -14.7 48 73 A G E S- 0 0 9 57,-0.4 2,-0.5 -41,-0.1 -2,-0.3 -0.681 98.1 -62.9 138.2 167.5 46.6 18.9 -11.2 49 74 A I E + 0 0 3 85,-2.4 83,-2.5 -2,-0.2 84,-0.5 -0.746 51.7 177.3 -89.0 126.5 45.6 19.4 -7.6 50 75 A Y E -DC 131 104A 19 54,-2.4 54,-2.2 -2,-0.5 2,-0.9 -0.939 36.6-120.7-124.6 147.5 43.9 22.7 -6.7 51 76 A E E -DC 130 103A 82 79,-2.5 79,-1.9 -2,-0.3 52,-0.3 -0.831 42.6-142.8 -82.1 106.4 42.4 24.0 -3.5 52 77 A L E +DC 129 102A 0 50,-3.3 50,-1.0 -2,-0.9 77,-0.3 -0.473 35.5 164.8 -80.7 141.4 38.9 24.5 -4.7 53 78 A S E + 0 0 22 75,-2.6 46,-2.3 1,-0.4 2,-0.3 0.584 67.2 21.0-122.1 -26.7 36.8 27.5 -3.5 54 79 A K E -DC 128 98A 72 74,-1.6 74,-2.9 44,-0.3 -1,-0.4 -0.998 50.2-170.3-147.2 143.5 33.9 27.5 -6.0 55 80 A I E -DC 127 97A 0 42,-2.1 42,-2.8 -2,-0.3 2,-0.4 -0.994 14.2-161.9-131.2 131.2 32.1 25.1 -8.4 56 81 A E E -DC 126 96A 32 70,-3.1 70,-2.3 -2,-0.4 2,-0.4 -0.952 4.7-165.5-119.7 131.0 29.6 26.5 -10.9 57 82 A I E -DC 125 95A 1 38,-2.3 38,-2.2 -2,-0.4 2,-0.4 -0.962 6.4-172.5-126.2 126.9 27.0 24.4 -12.7 58 83 A F E -D 124 0A 22 66,-2.8 65,-2.8 -2,-0.4 66,-1.4 -0.946 7.8-160.2-113.9 137.2 24.7 25.1 -15.7 59 84 A N - 0 0 17 -2,-0.4 63,-0.1 32,-0.3 35,-0.1 -0.576 30.5-111.3-105.2 173.4 22.0 22.8 -16.9 60 85 A K S S+ 0 0 77 -2,-0.2 2,-0.2 63,-0.0 62,-0.1 0.645 91.8 7.7 -82.7 -17.7 20.4 22.8 -20.4 61 86 A D S S- 0 0 44 2,-0.1 -2,-0.3 30,-0.1 62,-0.1 -0.675 87.0 -84.1-144.7-164.4 17.0 24.1 -19.3 62 87 A E S S+ 0 0 144 -2,-0.2 2,-0.0 27,-0.1 30,-0.0 -0.026 76.1 125.4-106.9 27.4 15.0 25.6 -16.4 63 88 A A S S- 0 0 10 26,-0.2 27,-2.7 1,-0.1 2,-0.7 -0.243 71.4 -94.2 -73.7 170.5 14.0 22.2 -14.8 64 89 A V B -H 89 0C 22 25,-0.2 51,-2.0 -2,-0.0 2,-0.3 -0.830 47.0-170.3 -92.3 116.5 14.7 21.5 -11.1 65 90 A Y E -E 114 0A 0 -2,-0.7 2,-0.4 23,-0.6 49,-0.2 -0.801 12.5-168.2-110.0 148.8 18.0 19.6 -10.7 66 91 A K E +E 113 0A 25 47,-1.6 47,-1.8 -2,-0.3 46,-1.3 -0.999 20.1 157.0-136.2 133.8 19.5 17.8 -7.7 67 92 A Y E -EF 111 84A 0 17,-1.5 17,-2.7 -2,-0.4 2,-0.4 -0.980 32.0-134.0-154.6 159.2 23.1 16.6 -7.6 68 93 A N E -EF 110 83A 8 42,-2.5 42,-2.7 -2,-0.3 2,-0.5 -0.963 17.2-149.6-123.4 141.2 26.0 15.7 -5.3 69 94 A I E -EF 109 82A 0 13,-3.2 12,-3.0 -2,-0.4 13,-1.4 -0.939 14.6-177.4-118.0 128.6 29.6 16.8 -5.8 70 95 A Y E -EF 108 80A 2 38,-2.9 38,-2.9 -2,-0.5 2,-0.3 -0.883 4.3-164.6-124.0 153.8 32.6 14.7 -4.8 71 96 A A E -EF 107 79A 5 8,-2.4 8,-2.7 -2,-0.3 2,-0.4 -0.942 3.7-158.7-139.0 156.3 36.4 15.4 -4.9 72 97 A S E +E 106 0A 3 34,-1.9 33,-3.1 -2,-0.3 34,-1.5 -0.989 18.5 176.5-142.1 131.0 39.6 13.5 -4.6 73 98 A E S S+ 0 0 89 -2,-0.4 31,-0.1 4,-0.3 -1,-0.1 0.489 92.7 40.6-103.9 -9.2 43.2 14.5 -3.8 74 99 A D S S- 0 0 56 3,-0.4 4,-0.1 62,-0.1 -1,-0.1 0.472 102.8-121.5-114.1 -8.4 44.6 10.9 -3.9 75 100 A G S S+ 0 0 12 2,-0.3 3,-0.1 1,-0.1 64,-0.1 0.430 101.0 64.8 82.2 -1.2 42.7 9.5 -7.0 76 101 A E S S+ 0 0 42 1,-0.2 2,-0.6 63,-0.0 280,-0.2 0.736 90.3 56.9-114.8 -49.5 41.2 6.7 -4.9 77 102 A N - 0 0 52 690,-0.1 2,-0.6 693,-0.0 -3,-0.4 -0.803 59.6-168.2 -98.2 120.4 38.9 8.3 -2.4 78 103 A F - 0 0 2 -2,-0.6 692,-2.3 -6,-0.1 2,-0.4 -0.930 12.0-172.2-108.4 114.5 36.1 10.6 -3.6 79 104 A N E -F 71 0A 70 -8,-2.7 -8,-2.4 -2,-0.6 2,-0.2 -0.860 29.3-103.6-114.2 143.7 34.5 12.5 -0.7 80 105 A K E +F 70 0A 30 -2,-0.4 -10,-0.3 -10,-0.2 3,-0.1 -0.429 41.8 163.4 -72.2 129.7 31.4 14.7 -0.9 81 106 A I E + 0 0 30 -12,-3.0 2,-0.3 1,-0.4 19,-0.3 0.566 63.1 0.0-121.6 -19.0 32.2 18.5 -0.9 82 107 A A E -F 69 0A 11 -13,-1.4 -13,-3.2 17,-0.1 -1,-0.4 -0.967 58.3-179.8-165.5 163.1 28.9 20.1 -2.1 83 108 A Y E -F 68 0A 97 -2,-0.3 2,-0.5 -15,-0.3 -15,-0.2 -0.960 22.8-136.3-166.8 152.6 25.4 19.3 -3.2 84 109 A K E +F 67 0A 9 -17,-2.7 -17,-1.5 -2,-0.3 -2,-0.0 -0.985 36.2 147.3-114.5 118.9 22.1 20.7 -4.4 85 110 A N + 0 0 57 -2,-0.5 -1,-0.1 -19,-0.2 -19,-0.1 0.343 40.2 107.8-126.2 1.2 19.0 19.3 -2.8 86 111 A N S S- 0 0 70 1,-0.1 -21,-0.0 -21,-0.1 -2,-0.0 -0.333 76.3-118.1 -74.3 163.7 16.7 22.4 -2.8 87 112 A D + 0 0 115 -2,-0.1 2,-0.2 -23,-0.1 -1,-0.1 0.125 64.6 135.4 -93.4 20.1 13.7 22.6 -5.2 88 113 A N - 0 0 103 -23,-0.1 -23,-0.6 1,-0.1 2,-0.1 -0.483 55.8-118.6 -73.9 136.6 15.0 25.7 -7.0 89 114 A V B -H 64 0C 78 -2,-0.2 -25,-0.2 -25,-0.2 -26,-0.2 -0.392 26.4-113.7 -69.0 146.3 14.8 25.8 -10.8 90 115 A S + 0 0 3 -27,-2.7 2,-0.3 -2,-0.1 -1,-0.1 -0.479 43.5 172.5 -70.5 153.5 17.9 26.0 -12.9 91 116 A D > - 0 0 66 -2,-0.1 3,-1.5 -29,-0.0 -32,-0.3 -0.883 49.0 -75.9-151.9-175.4 18.3 29.3 -14.9 92 117 A S T 3 S+ 0 0 104 1,-0.3 -2,-0.0 -2,-0.3 -30,-0.0 0.622 120.6 62.3 -67.4 -14.0 20.7 31.2 -17.1 93 118 A N T 3 S- 0 0 125 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.598 97.5-144.3 -86.2 -13.6 22.8 32.4 -14.1 94 119 A G < - 0 0 15 -3,-1.5 2,-0.5 -38,-0.1 -36,-0.2 -0.044 23.2 -70.6 75.9 177.1 23.8 28.9 -13.0 95 120 A N E -C 57 0A 27 -38,-2.2 -38,-2.3 2,-0.0 2,-0.5 -0.960 41.9-155.3-113.1 124.5 24.3 27.4 -9.6 96 121 A M E -C 56 0A 95 -2,-0.5 2,-0.5 -40,-0.2 -40,-0.2 -0.889 9.2-168.5-106.3 122.9 27.3 28.6 -7.6 97 122 A H E -C 55 0A 27 -42,-2.8 -42,-2.1 -2,-0.5 2,-0.4 -0.926 14.3-139.5-115.9 127.9 28.6 26.4 -4.8 98 123 A T E -C 54 0A 99 -2,-0.5 2,-0.4 -44,-0.2 -44,-0.3 -0.705 16.2-161.0 -86.4 130.6 31.2 27.4 -2.2 99 124 A I E - 0 0 3 -46,-2.3 2,-2.4 -2,-0.4 -17,-0.1 -0.901 25.8-121.0-111.8 142.4 33.8 24.8 -1.4 100 125 A D E - 0 0 129 -2,-0.4 -47,-0.1 -19,-0.3 -48,-0.1 -0.410 64.4 -80.2 -86.4 67.5 35.8 25.1 1.8 101 126 A N E S+ 0 0 94 -2,-2.4 2,-0.3 -49,-0.3 -48,-0.2 0.848 73.8 178.3 35.9 56.4 39.2 25.3 0.2 102 127 A V E -C 52 0A 46 -50,-1.0 -50,-3.3 -51,-0.1 2,-0.3 -0.675 30.5-118.5 -88.9 135.8 39.3 21.5 -0.4 103 128 A R E +C 51 0A 72 -2,-0.3 2,-0.3 -52,-0.3 -52,-0.2 -0.581 44.3 164.5 -72.2 131.5 42.3 19.9 -2.2 104 129 A A E +C 50 0A 0 -54,-2.2 -54,-2.4 -2,-0.3 -31,-0.3 -0.947 35.7 172.2-156.3 129.4 41.2 18.1 -5.4 105 130 A G E S+ 0 0 0 -33,-3.1 -59,-2.3 -2,-0.3 -57,-0.4 0.562 86.8 29.9-102.0 -19.8 42.8 16.7 -8.6 106 131 A K E -CE 45 72A 47 -34,-1.5 -34,-1.9 -61,-0.2 2,-0.3 -0.948 65.5-162.2-135.7 157.2 39.5 15.1 -9.6 107 132 A I E -CE 44 71A 0 -63,-2.1 -63,-2.4 -2,-0.3 2,-0.4 -0.987 4.2-157.9-135.9 141.8 35.7 15.9 -9.2 108 133 A R E -CE 43 70A 36 -38,-2.9 -38,-2.9 -2,-0.3 2,-0.5 -0.995 5.2-167.8-118.6 133.2 32.6 13.8 -9.6 109 134 A I E -CE 42 69A 0 -67,-2.0 -67,-1.8 -2,-0.4 2,-0.6 -0.976 3.4-171.9-121.7 116.1 29.2 15.3 -10.2 110 135 A D E -CE 41 68A 26 -42,-2.7 -42,-2.5 -2,-0.5 2,-0.9 -0.938 8.7-158.9-113.6 110.9 26.3 13.0 -9.8 111 136 A V E + E 0 67A 0 -71,-2.3 -44,-0.3 -2,-0.6 9,-0.1 -0.813 15.2 174.7 -96.0 105.5 23.0 14.4 -10.9 112 137 A V E + 0 0 17 -46,-1.3 2,-0.3 -2,-0.9 -45,-0.2 0.602 59.0 37.2 -92.1 -14.4 20.3 12.3 -9.2 113 138 A Q E + E 0 66A 26 -47,-1.8 -47,-1.6 735,-0.0 2,-0.3 -1.000 43.0 172.6-143.4 141.9 17.2 14.3 -10.2 114 139 A N E > - E 0 65A 4 3,-0.4 3,-0.7 -2,-0.3 -49,-0.2 -0.915 20.9-154.1-140.3 115.5 15.8 16.2 -13.1 115 140 A S T 3 S+ 0 0 58 -51,-2.0 -50,-0.1 -2,-0.3 3,-0.1 0.692 94.6 45.7 -61.0 -19.0 12.1 17.2 -12.7 116 141 A N T 3 S+ 0 0 112 -52,-0.1 2,-0.3 1,-0.1 -1,-0.2 0.645 118.8 13.9-101.2 -21.1 11.6 17.3 -16.4 117 142 A S < - 0 0 32 -3,-0.7 -3,-0.4 2,-0.1 -1,-0.1 -0.965 60.0-121.3-152.6 160.4 13.2 14.0 -17.6 118 143 A D S S+ 0 0 73 -2,-0.3 2,-0.3 -5,-0.1 -1,-0.1 0.715 100.3 78.9 -70.7 -23.5 14.6 10.6 -16.7 119 144 A R S S- 0 0 116 -3,-0.0 2,-0.2 -83,-0.0 -2,-0.1 -0.665 70.7-154.7 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301 A C T >> S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 3,-1.7 0.756 88.2 67.9 -61.4 -27.2 17.9 -14.0 -4.1 277 302 A T H <>>S+ 0 0 0 -3,-1.1 5,-2.6 298,-0.3 4,-1.8 0.876 91.0 62.9 -62.2 -36.1 18.8 -14.3 -0.3 278 303 A Y H <<5S+ 0 0 11 -3,-1.0 -1,-0.3 -4,-0.7 61,-0.2 0.547 117.3 29.2 -64.6 -9.5 22.3 -12.8 -1.1 279 304 A S H <>5S+ 0 0 0 -3,-1.7 4,-0.5 297,-0.3 -2,-0.2 0.746 121.6 42.9-114.9 -58.3 20.4 -9.6 -2.2 280 305 A Y H <5S+ 0 0 4 -4,-2.6 -3,-0.2 296,-0.5 -2,-0.1 0.758 138.0 8.1 -65.5 -26.2 17.1 -9.2 -0.3 281 306 A T T <5S+ 0 0 17 -4,-1.8 3,-0.4 -5,-0.4 -3,-0.2 0.741 131.9 38.7-116.0 -53.9 18.8 -10.2 3.0 282 307 A M T >4 - 0 0 71 -2,-0.2 4,-1.8 478,-0.0 3,-0.5 -0.402 42.6 -87.9 -89.8-179.9 29.8 -8.4 7.7 287 312 A W H > S+ 0 0 43 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.855 125.9 62.4 -57.6 -36.7 31.6 -11.5 9.0 288 313 A D H > S+ 0 0 109 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.876 106.5 43.4 -58.6 -40.8 29.7 -11.2 12.3 289 314 A Q H > S+ 0 0 45 -3,-0.5 4,-2.0 2,-0.2 -1,-0.2 0.872 115.2 49.2 -73.4 -38.8 26.4 -11.7 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125.4 30.9 -14.3 -1.8 310 335 A G T >> S+ 0 0 0 -2,-0.2 3,-1.2 1,-0.1 4,-1.0 0.476 85.3 129.4 81.6 3.9 33.9 -13.0 -3.7 311 336 A Q H <> + 0 0 1 -3,-1.6 4,-2.0 1,-0.3 5,-0.1 0.601 62.1 71.0 -65.5 -12.3 32.8 -14.2 -7.1 312 337 A E H 3> S+ 0 0 1 -4,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.846 97.4 49.9 -69.8 -35.7 33.4 -10.7 -8.4 313 338 A E H <> S+ 0 0 0 -3,-1.2 4,-2.4 46,-0.2 -2,-0.2 0.883 108.9 52.1 -67.7 -39.5 37.1 -11.4 -8.1 314 339 A V H X S+ 0 0 0 -4,-1.0 4,-1.6 1,-0.2 -2,-0.2 0.930 112.9 43.8 -61.6 -48.5 36.7 -14.7 -9.9 315 340 A L H X S+ 0 0 11 -4,-2.0 4,-3.2 2,-0.2 5,-0.3 0.861 110.6 56.7 -65.6 -36.9 34.9 -13.0 -12.8 316 341 A R H X S+ 0 0 24 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.972 109.3 44.3 -57.4 -56.0 37.5 -10.1 -12.8 317 342 A R H < S+ 0 0 20 -4,-2.4 4,-0.3 1,-0.2 -1,-0.2 0.827 116.5 48.9 -57.3 -35.9 40.4 -12.5 -13.3 318 343 A T H >< S+ 0 0 0 -4,-1.6 3,-1.1 -5,-0.2 -2,-0.2 0.942 113.7 42.1 -71.3 -51.9 38.5 -14.4 -16.0 319 344 A L H ><>S+ 0 0 2 -4,-3.2 3,-2.1 1,-0.3 5,-1.7 0.822 103.1 68.3 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107.7 53.7 -59.7 -43.7 34.7 -5.5 -15.4 330 355 A K H < S+ 0 0 20 -4,-2.4 24,-0.4 1,-0.2 -2,-0.2 0.807 108.0 49.6 -62.6 -33.0 33.3 -3.1 -12.8 331 356 A E H < S+ 0 0 65 -4,-1.5 -1,-0.2 -5,-0.1 -2,-0.2 0.804 111.1 50.7 -73.7 -32.7 30.8 -1.7 -15.3 332 357 A F H < S+ 0 0 14 -4,-1.6 17,-2.7 -5,-0.1 -2,-0.2 0.979 101.2 70.3 -64.4 -56.7 29.7 -5.3 -16.2 333 358 A I S < S- 0 0 0 -4,-2.6 21,-0.2 15,-0.2 15,-0.1 -0.286 82.9-126.5 -67.4 144.4 29.2 -6.3 -12.6 334 359 A S - 0 0 0 13,-0.2 20,-0.3 1,-0.2 17,-0.2 -0.001 31.4 -83.7 -74.9-175.6 26.2 -4.9 -10.6 335 360 A G > - 0 0 0 15,-2.2 3,-2.0 17,-0.2 17,-0.2 -0.403 52.3 -88.4 -86.5 173.8 26.2 -3.1 -7.3 336 361 A P T 3 S+ 0 0 0 0, 0.0 3,-0.3 0, 0.0 15,-0.1 0.575 123.4 55.3 -65.9 -14.8 26.1 -4.9 -3.9 337 362 A A T 3 S+ 0 0 0 1,-0.2 3,-0.1 2,-0.1 -54,-0.1 0.445 106.8 51.5 -93.2 0.2 22.3 -5.2 -3.7 338 363 A Y X> + 0 0 0 -3,-2.0 4,-1.6 12,-0.1 3,-0.7 0.229 63.8 112.5-125.3 13.1 21.9 -6.9 -7.1 339 364 A F H 3> S+ 0 0 10 -3,-0.3 4,-2.5 1,-0.2 5,-0.2 0.766 71.9 67.9 -65.0 -25.6 24.3 -10.0 -7.1 340 365 A A H 3> S+ 0 0 0 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.944 109.8 32.7 -54.4 -50.7 21.4 -12.4 -7.2 341 366 A W H <4>S+ 0 0 9 -3,-0.7 5,-3.2 2,-0.2 6,-1.2 0.667 114.6 59.4 -90.2 -18.9 20.3 -11.3 -10.7 342 367 A F H ><5S+ 0 0 0 -4,-1.6 3,-1.7 4,-0.2 -2,-0.2 0.963 111.2 40.6 -64.7 -55.0 23.8 -10.6 -11.9 343 368 A Y H 3<5S+ 0 0 14 -4,-2.5 111,-0.3 1,-0.3 -2,-0.2 0.715 111.0 58.1 -69.7 -20.5 24.9 -14.2 -11.2 344 369 A M T 3<5S- 0 0 1 -4,-1.0 113,-0.4 -5,-0.2 -1,-0.3 0.298 116.4-117.9 -88.3 9.6 21.5 -15.5 -12.5 345 370 A Q T < 5S+ 0 0 9 -3,-1.7 -3,-0.2 2,-0.2 -2,-0.1 0.788 82.2 117.5 64.8 32.5 22.4 -13.7 -15.8 346 371 A N S S+ 0 0 6 -17,-2.7 3,-2.2 -2,-0.3 -16,-0.1 -0.145 75.8 133.0 74.4 -45.7 25.9 -2.9 -14.2 350 375 A F T 3 S+ 0 0 8 -2,-2.4 -15,-2.2 1,-0.3 -12,-0.1 -0.157 75.0 16.4 -59.0 126.7 23.0 -1.4 -12.1 351 376 A G T 3 S+ 0 0 6 1,-0.4 -1,-0.3 -17,-0.2 427,-0.2 0.257 115.9 125.8 96.1 -9.4 24.0 -0.2 -8.7 352 377 A G < + 0 0 6 -3,-2.2 -1,-0.4 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A F H > S+ 0 0 21 -2,-0.8 4,-1.6 1,-0.2 -1,-0.1 0.715 85.5 56.9 -65.4 -23.7 2.0 -29.9 13.4 601 626 A R H > S+ 0 0 86 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.906 112.5 37.9 -75.2 -45.8 -0.4 -28.7 16.2 602 627 A T H > S+ 0 0 69 2,-0.2 4,-2.0 -3,-0.2 -2,-0.2 0.776 113.0 59.0 -77.7 -28.1 1.4 -30.3 19.1 603 628 A W H X S+ 0 0 25 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.930 107.8 46.8 -58.7 -46.3 4.8 -29.4 17.4 604 629 A T H X S+ 0 0 2 -4,-1.6 4,-2.6 2,-0.2 5,-0.3 0.926 106.4 58.3 -63.2 -45.2 3.7 -25.8 17.6 605 630 A E H X S+ 0 0 79 -4,-1.9 4,-1.0 1,-0.2 -1,-0.2 0.910 112.2 39.7 -49.1 -50.4 2.6 -26.2 21.2 606 631 A D H X S+ 0 0 89 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.868 112.6 58.1 -68.1 -37.1 6.1 -27.3 22.2 607 632 A Y H X S+ 0 0 1 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.907 104.9 48.1 -60.4 -45.4 7.7 -24.7 19.9 608 633 A I H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 6,-0.4 0.800 106.8 57.4 -71.5 -28.8 6.0 -21.6 21.5 609 634 A E H X>S+ 0 0 71 -4,-1.0 4,-1.6 -5,-0.3 5,-0.5 0.907 113.1 38.9 -66.3 -43.9 7.0 -22.8 25.0 610 635 A R H 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655 A A T 3 5S+ 0 0 11 1,-0.3 -81,-0.6 -5,-0.2 -3,-0.2 0.787 133.9 37.0 -65.0 -32.4 -2.9 -17.3 8.8 631 656 A Y T 3 - 0 0 3 -99,-0.2 3,-0.9 -2,-0.1 4,-0.1 -0.645 10.1-141.6 -79.5 131.6 -0.5 -5.0 2.8 645 670 A I G > S+ 0 0 5 60,-0.4 3,-1.6 -2,-0.3 -1,-0.1 0.770 101.0 70.2 -59.9 -29.8 -2.4 -2.3 0.9 646 671 A I G 3 S+ 0 0 1 1,-0.3 -1,-0.2 59,-0.1 171,-0.2 0.900 99.7 47.9 -52.9 -41.0 -0.4 0.3 2.9 647 672 A N G < S+ 0 0 2 -3,-0.9 -1,-0.3 2,-0.1 2,-0.2 0.374 95.2 99.0 -85.2 0.2 2.6 -0.8 0.8 648 673 A A S < S- 0 0 1 -3,-1.6 9,-0.1 -4,-0.1 10,-0.1 -0.631 86.3-101.2 -90.5 146.6 0.8 -0.6 -2.5 649 674 A R - 0 0 48 8,-0.4 -1,-0.1 -2,-0.2 -2,-0.1 -0.527 56.3-104.7 -57.3 122.5 0.9 2.3 -5.1 650 675 A P + 0 0 7 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.221 69.3 108.1 -58.7 146.7 -2.4 4.1 -4.3 651 676 A G - 0 0 18 -3,-0.1 3,-0.4 3,-0.0 2,-0.4 -0.958 65.7 -64.1 169.2-174.0 -5.2 3.6 -6.8 652 677 A F S S+ 0 0 93 -2,-0.3 61,-0.0 1,-0.2 0, 0.0 -0.827 106.8 14.7-104.2 140.4 -8.6 2.0 -7.3 653 678 A G S S- 0 0 59 -2,-0.4 -1,-0.2 1,-0.2 2,-0.2 0.791 77.7-178.8 71.9 29.6 -9.2 -1.8 -7.4 654 679 A I + 0 0 26 -3,-0.4 -1,-0.2 1,-0.1 3,-0.1 -0.436 17.3 168.3 -62.3 128.3 -5.8 -2.7 -5.9 655 680 A K + 0 0 155 1,-0.2 8,-1.5 -2,-0.2 9,-0.4 0.212 66.2 6.7-124.4 8.4 -5.4 -6.5 -5.6 656 681 A S - 0 0 38 6,-0.2 -1,-0.2 7,-0.2 7,-0.1 -0.958 53.0-135.1-173.8 167.1 -1.6 -6.5 -4.8 657 682 A A S S+ 0 0 3 -2,-0.3 -8,-0.4 -9,-0.1 2,-0.3 0.722 94.2 41.6-100.8 -36.2 1.4 -4.3 -4.0 658 683 A S S > S- 0 0 0 142,-0.1 3,-1.0 -10,-0.1 141,-0.1 -0.740 92.0-108.0-110.0 161.6 3.8 -6.1 -6.4 659 684 A T T 3 S+ 0 0 64 137,-0.7 138,-0.1 139,-0.3 -1,-0.1 0.859 117.9 29.2 -56.0 -44.3 3.2 -7.4 -9.9 660 685 A W T 3 S+ 0 0 124 136,-0.2 -21,-0.3 2,-0.1 -1,-0.3 0.265 107.4 96.0-103.1 11.9 3.2 -11.1 -9.0 661 686 A G < - 0 0 16 -3,-1.0 2,-0.3 -23,-0.1 -21,-0.1 -0.208 59.3-139.7 -94.3-176.7 1.9 -10.7 -5.4 662 687 A H - 0 0 30 -21,-0.3 -19,-4.0 -23,-0.3 -6,-0.2 -0.991 16.9-168.3-147.0 149.5 -1.5 -10.9 -3.8 663 688 A S + 0 0 6 -8,-1.5 2,-0.3 -2,-0.3 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0.752 89.1 70.0 -60.1 -27.1 -7.8 -10.5 15.7 674 699 A K H < S+ 0 0 13 -4,-2.5 3,-0.8 1,-0.2 4,-0.4 0.889 109.0 52.7 -64.0 -40.1 -2.5 -8.0 24.7 681 706 A K H 3< S+ 0 0 141 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.759 117.4 37.5 -63.3 -31.6 -4.1 -9.7 27.7 682 707 A N T 3X S+ 0 0 8 -4,-1.2 4,-1.9 -3,-0.1 3,-0.2 0.276 86.9 105.9-108.0 10.1 -0.9 -11.7 28.4 683 708 A Y H <> S+ 0 0 28 -3,-0.8 4,-2.0 -4,-0.3 3,-0.4 0.931 76.1 50.3 -54.3 -57.9 1.6 -8.9 27.5 684 709 A D H 4 S+ 0 0 114 -4,-0.4 -1,-0.2 1,-0.3 4,-0.1 0.796 115.3 45.5 -58.7 -30.3 2.7 -7.9 31.0 685 710 A E H 4 S+ 0 0 107 -3,-0.2 3,-0.3 1,-0.1 -1,-0.3 0.814 122.3 34.2 -82.0 -33.2 3.4 -11.5 31.9 686 711 A F H >< S+ 0 0 0 -4,-1.9 3,-2.1 -3,-0.4 6,-0.2 0.470 86.7 101.1-101.8 -2.7 5.2 -12.4 28.6 687 712 A K T 3< + 0 0 95 -4,-2.0 -1,-0.1 1,-0.3 -3,-0.1 0.557 69.6 69.9 -63.0 -11.4 7.0 -9.1 27.9 688 713 A D T 3 S+ 0 0 122 -3,-0.3 2,-0.6 -4,-0.1 -1,-0.3 0.506 84.8 83.4 -83.9 -5.7 10.3 -10.4 29.3 689 714 A S <> - 0 0 7 -3,-2.1 4,-2.0 1,-0.2 5,-0.1 -0.903 63.6-163.2-100.1 116.7 10.6 -12.6 26.2 690 715 A D H > S+ 0 0 76 -2,-0.6 4,-3.1 -444,-0.3 -1,-0.2 0.872 93.5 54.9 -62.8 -40.2 12.0 -10.8 23.2 691 716 A A H > S+ 0 0 0 -445,-0.7 4,-2.2 -80,-0.3 -1,-0.2 0.836 106.7 51.8 -64.5 -34.2 10.6 -13.5 20.9 692 717 A F H > S+ 0 0 0 -6,-0.2 4,-2.9 -81,-0.2 -2,-0.2 0.942 110.9 47.0 -61.7 -48.6 7.2 -12.9 22.4 693 718 A L H X S+ 0 0 34 -4,-2.0 4,-2.8 -7,-0.2 -2,-0.2 0.932 111.7 52.5 -59.2 -45.3 7.6 -9.2 21.6 694 719 A Y H X S+ 0 0 1 -4,-3.1 4,-1.9 1,-0.2 -1,-0.2 0.901 113.3 42.4 -51.6 -51.0 8.8 -10.1 18.1 695 720 A D H X S+ 0 0 7 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.857 111.2 55.0 -70.2 -39.4 5.7 -12.3 17.5 696 721 A F H X S+ 0 0 0 -4,-2.9 4,-2.6 2,-0.2 5,-0.2 0.946 110.1 46.8 -56.6 -50.8 3.3 -9.8 19.1 697 722 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 5,-0.3 0.905 110.9 54.6 -56.2 -43.3 4.6 -7.1 16.6 698 723 A D H X S+ 0 0 4 -4,-1.9 4,-1.2 -5,-0.2 -151,-0.2 0.917 114.6 37.0 -55.7 -49.6 4.3 -9.6 13.8 699 724 A I H X S+ 0 0 2 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.842 116.0 53.1 -78.6 -32.9 0.6 -10.4 14.4 700 725 A L H X S+ 0 0 0 -4,-2.6 4,-1.9 -5,-0.2 -2,-0.2 0.913 109.1 48.1 -68.6 -42.3 -0.4 -6.8 15.4 701 726 A K H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.2 -1,-0.2 0.852 111.2 53.1 -65.7 -31.2 1.1 -5.4 12.2 702 727 A Q H X S+ 0 0 5 -4,-1.2 4,-2.5 -5,-0.3 -2,-0.2 0.882 105.1 54.6 -66.0 -41.8 -0.8 -8.1 10.4 703 728 A L H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.915 111.7 43.6 -53.4 -48.5 -4.0 -7.0 12.2 704 729 A L H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.814 110.6 54.0 -74.8 -32.9 -3.5 -3.4 10.9 705 730 A A H X S+ 0 0 5 -4,-2.0 4,-1.5 2,-0.2 -60,-0.4 0.944 111.5 47.9 -59.0 -49.0 -2.6 -4.5 7.4 706 731 A N H X S+ 0 0 5 -4,-2.5 4,-1.0 1,-0.2 -2,-0.2 0.878 114.1 43.7 -59.5 -44.8 -5.8 -6.5 7.3 707 732 A S H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.786 106.3 61.0 -77.0 -28.6 -8.1 -3.7 8.6 708 733 A A H X S+ 0 0 0 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.903 100.2 57.4 -58.7 -41.2 -6.4 -1.1 6.3 709 734 A Q H X S+ 0 0 30 -4,-1.5 4,-1.6 1,-0.2 -1,-0.2 0.907 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