==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-MAR-05 1Z7H . COMPND 2 MOLECULE: TETANUS TOXIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM TETANI; . AUTHOR M.A.BREIDENBACH,A.T.BRUNGER . 426 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19978.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 271 63.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 3.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 49 11.5 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 . 5 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 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 . 36 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 101 23.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.2 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 0 0 0 1 1 0 0 0 3 0 0 0 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 0 PARALLEL BRIDGES PER LADDER . 2 3 4 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 3 2 0 0 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 2 A P 0 0 170 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 124.3 16.2 32.0 25.9 2 3 A I - 0 0 20 96,-0.1 2,-0.4 37,-0.0 106,-0.0 -0.410 360.0-157.6 -65.8 133.9 17.2 29.4 28.5 3 4 A T - 0 0 90 -2,-0.1 2,-0.6 37,-0.0 37,-0.3 -0.944 9.1-147.8-117.7 135.5 14.9 26.5 28.7 4 5 A I - 0 0 8 -2,-0.4 35,-0.2 35,-0.1 34,-0.1 -0.914 26.5-133.6-101.7 116.0 14.5 24.2 31.7 5 6 A N - 0 0 41 33,-2.7 2,-0.3 -2,-0.6 31,-0.0 -0.155 12.3-140.7 -66.7 163.2 13.6 20.6 30.5 6 7 A N + 0 0 127 2,-0.0 2,-0.3 85,-0.0 -1,-0.0 -0.952 33.0 136.8-125.9 145.0 10.9 18.4 32.0 7 8 A F - 0 0 10 -2,-0.3 2,-0.4 77,-0.1 84,-0.1 -0.961 42.0-120.0-177.7 162.4 10.9 14.7 32.7 8 9 A R > - 0 0 120 -2,-0.3 3,-2.1 1,-0.1 76,-0.1 -0.886 31.6-119.6-113.4 146.2 10.1 11.9 35.0 9 10 A Y T 3 S+ 0 0 19 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.855 113.8 56.7 -52.0 -36.0 12.7 9.5 36.4 10 11 A S T 3 S+ 0 0 96 70,-0.1 -1,-0.3 2,-0.0 70,-0.0 0.580 79.0 113.8 -74.5 -12.7 10.9 6.6 34.7 11 12 A D S < S- 0 0 55 -3,-2.1 2,-0.1 1,-0.1 3,-0.1 -0.298 73.6-107.3 -60.4 146.3 11.1 8.1 31.3 12 13 A P - 0 0 99 0, 0.0 -1,-0.1 0, 0.0 6,-0.1 -0.386 36.5 -90.7 -75.9 153.6 13.3 6.1 28.9 13 14 A V + 0 0 37 1,-0.1 6,-0.2 -2,-0.1 127,-0.0 -0.286 39.2 179.8 -60.1 148.2 16.8 7.1 27.7 14 15 A N - 0 0 71 4,-2.5 5,-0.2 -3,-0.1 -1,-0.1 0.166 45.4-112.6-139.5 17.1 16.7 9.1 24.5 15 16 A N S S+ 0 0 61 3,-0.9 4,-0.1 124,-0.2 -2,-0.1 0.649 105.2 54.7 57.5 16.4 20.3 10.0 23.7 16 17 A D S S+ 0 0 90 2,-0.6 -1,-0.2 21,-0.0 3,-0.1 0.470 119.5 4.5-136.6 -73.7 19.5 13.6 24.4 17 18 A T S S+ 0 0 25 1,-0.2 20,-2.9 19,-0.1 2,-0.4 0.633 129.8 42.9 -96.5 -19.0 17.9 14.8 27.6 18 19 A I E S+A 36 0A 4 18,-0.2 -4,-2.5 -6,-0.1 -3,-0.9 -0.995 73.4 144.5-131.5 127.1 17.9 11.4 29.4 19 20 A I E -A 35 0A 0 16,-2.2 16,-3.3 -2,-0.4 2,-0.7 -0.918 53.4-102.5-150.7 171.7 20.9 9.0 29.3 20 21 A M E -AB 34 139A 61 119,-0.6 119,-1.7 -2,-0.3 2,-0.4 -0.937 48.2-160.3-101.1 115.0 23.0 6.5 31.2 21 22 A M E -AB 33 138A 1 12,-3.7 12,-2.4 -2,-0.7 117,-0.2 -0.802 23.1-148.1-106.3 138.4 26.1 8.5 32.2 22 23 A E E - B 0 137A 1 115,-3.2 115,-1.0 -2,-0.4 10,-0.2 -0.882 37.0-130.9 -96.3 104.0 29.5 7.2 33.3 23 24 A P > - 0 0 1 0, 0.0 3,-3.2 0, 0.0 4,-0.2 -0.158 20.7-103.7 -57.7 150.6 30.4 10.0 35.8 24 25 A P G > S+ 0 0 2 0, 0.0 3,-1.6 0, 0.0 108,-0.1 0.829 121.6 51.7 -40.0 -48.4 33.8 11.7 35.5 25 26 A Y G 3 S+ 0 0 79 1,-0.3 111,-0.0 107,-0.0 107,-0.0 0.477 106.3 55.9 -75.5 2.0 35.3 9.8 38.4 26 27 A C G X> S+ 0 0 9 -3,-3.2 3,-2.8 5,-0.1 4,-0.6 0.194 75.4 150.6-112.1 12.5 34.1 6.5 36.9 27 28 A K T <4 S+ 0 0 85 -3,-1.6 105,-0.0 1,-0.3 109,-0.0 -0.198 76.0 1.5 -50.2 127.8 36.0 7.0 33.7 28 29 A G T 34 S+ 0 0 51 1,-0.1 -1,-0.3 -6,-0.1 -3,-0.0 0.333 109.0 96.0 76.5 -8.6 36.9 3.7 32.3 29 30 A L T <4 S- 0 0 113 -3,-2.8 -2,-0.2 2,-0.1 3,-0.1 0.558 85.4-134.0 -88.7 -8.5 35.2 1.8 35.1 30 31 A D < + 0 0 95 -4,-0.6 2,-0.5 1,-0.2 -3,-0.1 0.952 53.7 142.6 52.7 57.8 32.0 1.3 33.1 31 32 A I - 0 0 73 -5,-0.4 2,-0.3 -8,-0.1 -1,-0.2 -0.992 28.2-171.8-127.6 117.3 29.6 2.3 35.9 32 33 A Y - 0 0 47 -2,-0.5 2,-0.3 -10,-0.2 -10,-0.2 -0.878 13.0-169.6-119.3 149.1 26.6 4.3 34.6 33 34 A Y E -A 21 0A 65 -12,-2.4 -12,-3.7 -2,-0.3 2,-0.2 -0.945 37.4 -99.3-130.5 149.7 23.8 6.1 36.3 34 35 A K E -A 20 0A 35 -2,-0.3 2,-0.3 -14,-0.3 -14,-0.2 -0.523 47.7-170.9 -70.3 132.5 20.6 7.5 34.8 35 36 A A E -A 19 0A 0 -16,-3.3 -16,-2.2 -2,-0.2 2,-0.4 -0.960 15.0-152.4-131.6 149.2 21.1 11.3 34.1 36 37 A F E -AC 18 44A 0 8,-2.9 8,-2.6 -2,-0.3 2,-1.1 -0.971 16.1-134.5-125.2 129.2 18.8 14.1 33.1 37 38 A K E - C 0 43A 33 -20,-2.9 -32,-0.2 -2,-0.4 6,-0.2 -0.679 19.8-178.0 -84.0 98.6 19.8 17.3 31.3 38 39 A I E S- 0 0 0 -2,-1.1 -33,-2.7 4,-0.7 2,-0.3 0.874 72.6 -23.7 -62.1 -37.8 18.0 20.1 33.1 39 40 A T E > S- C 0 42A 5 3,-1.4 3,-2.4 -35,-0.2 -1,-0.2 -0.961 97.6 -50.3-163.7 169.5 19.4 22.6 30.6 40 41 A D T 3 S+ 0 0 99 -2,-0.3 114,-0.1 -37,-0.3 3,-0.1 -0.226 124.8 4.7 -52.2 136.0 22.3 22.9 28.2 41 42 A R T 3 S+ 0 0 44 112,-0.2 115,-2.4 1,-0.1 114,-1.7 0.473 113.6 96.5 67.3 6.1 25.7 22.0 29.8 42 43 A I E < -Cd 39 156A 0 -3,-2.4 -3,-1.4 113,-0.2 -4,-0.7 -0.970 49.8-177.5-132.1 121.0 24.0 21.1 33.1 43 44 A W E -Cd 37 157A 3 113,-2.8 115,-3.0 -2,-0.4 2,-0.4 -0.846 14.0-151.4-116.4 151.7 23.1 17.6 34.2 44 45 A I E -Cd 36 158A 0 -8,-2.6 -8,-2.9 -2,-0.3 115,-0.2 -0.987 7.0-171.1-123.4 127.9 21.3 16.1 37.2 45 46 A V E - d 0 159A 1 113,-3.0 2,-2.7 -2,-0.4 115,-0.6 -0.951 17.9-146.1-120.2 105.5 22.1 12.6 38.5 46 47 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 113,-0.1 -0.332 62.0 107.4 -71.0 62.8 19.6 11.6 41.2 47 48 A E S S- 0 0 26 -2,-2.7 113,-3.1 -14,-0.1 -2,-0.1 -0.964 76.7 -95.9-138.6 155.5 22.2 9.5 43.2 48 49 A R - 0 0 7 29,-0.4 2,-1.4 -2,-0.3 114,-0.2 -0.404 42.9-110.2 -68.9 144.8 24.0 9.9 46.4 49 50 A Y + 0 0 15 112,-2.1 -1,-0.1 111,-0.2 147,-0.0 -0.648 53.4 157.1 -79.4 95.0 27.5 11.4 46.1 50 51 A E > + 0 0 83 -2,-1.4 3,-1.5 112,-0.1 2,-0.2 0.275 21.0 133.9-103.8 9.7 29.6 8.3 47.0 51 52 A F T 3 S+ 0 0 35 1,-0.3 3,-0.1 -3,-0.1 -25,-0.0 -0.423 81.4 0.3 -64.8 126.2 32.8 9.4 45.2 52 53 A G T 3 S+ 0 0 91 1,-0.2 -1,-0.3 -2,-0.2 2,-0.3 0.805 114.4 104.3 66.3 30.7 35.8 8.8 47.4 53 54 A T < - 0 0 44 -3,-1.5 -1,-0.2 110,-0.0 -3,-0.1 -0.829 63.5-123.8-134.5 173.0 33.8 7.4 50.3 54 55 A K >> - 0 0 148 -2,-0.3 3,-1.9 -3,-0.1 4,-0.5 -0.904 29.6-111.3-121.0 149.8 32.9 4.1 51.9 55 56 A P G >4 S+ 0 0 120 0, 0.0 3,-0.8 0, 0.0 4,-0.1 0.787 118.2 53.7 -45.5 -35.6 29.5 2.5 52.5 56 57 A E G >4 S+ 0 0 156 1,-0.2 3,-2.0 2,-0.2 -3,-0.0 0.743 89.9 75.0 -75.6 -24.3 30.0 3.0 56.3 57 58 A D G <4 S+ 0 0 81 -3,-1.9 -1,-0.2 1,-0.3 0, 0.0 0.744 87.2 63.7 -60.1 -22.5 30.6 6.7 55.9 58 59 A F G << S+ 0 0 3 -3,-0.8 15,-0.5 -4,-0.5 -1,-0.3 0.591 89.9 84.2 -78.2 -10.6 26.9 7.2 55.3 59 60 A N S < S- 0 0 84 -3,-2.0 -3,-0.0 1,-0.1 14,-0.0 -0.690 93.4 -90.8 -94.6 147.9 26.1 6.0 58.8 60 61 A P - 0 0 83 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.054 48.2-100.0 -51.9 153.1 26.2 8.2 61.9 61 62 A P > - 0 0 56 0, 0.0 2,-2.3 0, 0.0 3,-0.5 -0.058 55.3 -67.4 -69.2 173.7 29.4 8.5 63.9 62 63 A S T 3 S- 0 0 128 1,-0.3 0, 0.0 0, 0.0 0, 0.0 -0.418 108.5 -43.9 -66.7 80.3 30.3 6.7 67.2 63 64 A S T 3 S- 0 0 120 -2,-2.3 -1,-0.3 -3,-0.1 3,-0.1 0.988 90.3-115.6 51.9 73.0 27.6 8.6 69.2 64 65 A L < - 0 0 71 -3,-0.5 4,-0.1 1,-0.1 2,-0.0 0.310 23.8 -96.0 -33.3 154.6 28.3 12.0 67.9 65 66 A I - 0 0 147 1,-0.1 2,-2.8 2,-0.1 -1,-0.1 -0.340 57.4 -84.1 -69.5 157.3 29.5 15.0 69.9 66 67 A E S S+ 0 0 187 1,-0.1 -1,-0.1 -3,-0.1 2,-0.1 -0.401 95.7 114.5 -70.0 78.7 26.8 17.3 71.1 67 68 A G > - 0 0 21 -2,-2.8 2,-3.1 3,-0.1 3,-0.8 -0.555 48.3-167.1-147.9 72.2 26.6 19.2 67.8 68 69 A A T 3 + 0 0 59 1,-0.2 3,-0.1 -4,-0.1 -2,-0.1 -0.347 60.6 100.4 -63.8 71.9 23.3 18.5 66.2 69 70 A S T 3 + 0 0 37 -2,-3.1 2,-0.6 1,-0.2 -1,-0.2 0.662 62.6 62.8-122.4 -51.6 24.4 20.0 62.9 70 71 A E < - 0 0 72 -3,-0.8 2,-0.3 95,-0.1 -1,-0.2 -0.725 67.8-164.5 -86.8 119.2 25.3 17.1 60.5 71 72 A Y - 0 0 66 -2,-0.6 94,-1.9 -3,-0.1 95,-0.4 -0.802 3.2-162.1-104.2 144.3 22.3 14.9 59.7 72 73 A Y + 0 0 39 -2,-0.3 92,-0.1 92,-0.2 -13,-0.1 -0.851 22.5 159.6-124.2 161.2 22.6 11.4 58.2 73 74 A D > - 0 0 44 90,-0.5 3,-2.3 -15,-0.5 -14,-0.1 -0.322 15.2-169.3-179.8 85.8 20.3 9.0 56.4 74 75 A P T 3 S+ 0 0 32 0, 0.0 -15,-0.1 0, 0.0 -26,-0.1 0.686 89.4 59.0 -56.1 -20.9 21.9 6.2 54.3 75 76 A N T > S+ 0 0 127 3,-0.0 3,-0.6 2,-0.0 4,-0.3 0.477 77.4 114.7 -91.3 -2.6 18.4 5.4 52.8 76 77 A Y T < S+ 0 0 24 -3,-2.3 -28,-0.1 1,-0.2 -3,-0.1 -0.459 84.9 5.9 -68.8 138.4 17.8 8.9 51.4 77 78 A L T 3 S+ 0 0 1 -2,-0.1 -29,-0.4 1,-0.1 -1,-0.2 0.943 94.1 116.2 53.6 58.8 17.6 8.9 47.6 78 79 A R < + 0 0 93 -3,-0.6 2,-0.2 -31,-0.1 -2,-0.1 0.600 56.5 65.4-125.2 -26.2 17.8 5.2 47.0 79 80 A T S > S- 0 0 68 -4,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.579 84.8-113.6-100.0 164.9 14.5 4.3 45.4 80 81 A D H > S+ 0 0 104 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.851 118.9 52.3 -62.3 -35.7 13.0 5.2 42.1 81 82 A S H > S+ 0 0 96 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.862 108.9 49.4 -68.4 -38.7 10.3 7.2 43.9 82 83 A D H > S+ 0 0 53 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.909 112.5 48.4 -66.9 -41.2 12.9 9.1 45.9 83 84 A K H X S+ 0 0 21 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.895 110.2 49.6 -67.2 -42.0 14.8 9.9 42.8 84 85 A D H X S+ 0 0 26 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.930 112.1 48.7 -62.2 -45.8 11.8 11.1 40.8 85 86 A R H X S+ 0 0 75 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.919 111.9 49.5 -59.3 -44.1 10.8 13.3 43.7 86 87 A F H X S+ 0 0 2 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.918 111.8 49.7 -59.3 -45.3 14.3 14.7 43.9 87 88 A L H X S+ 0 0 0 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.872 109.6 49.2 -62.9 -42.3 14.3 15.3 40.1 88 89 A Q H X S+ 0 0 32 -4,-2.7 4,-1.5 1,-0.2 -1,-0.2 0.854 110.6 52.2 -67.5 -33.9 11.0 17.1 40.2 89 90 A T H X S+ 0 0 7 -4,-2.0 4,-2.6 -5,-0.2 -2,-0.2 0.912 108.4 48.6 -68.8 -43.2 12.3 19.3 43.0 90 91 A M H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.855 110.0 53.1 -64.6 -36.0 15.5 20.3 41.2 91 92 A V H X S+ 0 0 6 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.870 110.6 47.5 -66.3 -37.1 13.4 21.2 38.1 92 93 A K H X S+ 0 0 21 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.923 111.3 49.6 -71.3 -42.9 11.2 23.4 40.2 93 94 A L H X S+ 0 0 2 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.888 111.3 49.7 -62.8 -38.7 14.2 25.1 41.9 94 95 A F H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.864 110.4 50.1 -68.2 -36.2 15.8 25.7 38.5 95 96 A N H X S+ 0 0 26 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.886 109.1 52.3 -68.3 -37.3 12.5 27.2 37.2 96 97 A R H < S+ 0 0 6 -4,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.908 111.8 45.6 -64.0 -41.1 12.3 29.4 40.2 97 98 A I H >< S+ 0 0 0 -4,-2.0 3,-1.2 1,-0.2 7,-0.4 0.923 113.9 48.8 -65.5 -46.3 15.9 30.7 39.6 98 99 A K H 3< S+ 0 0 52 -4,-2.5 6,-0.2 1,-0.2 -2,-0.2 0.799 99.1 67.6 -63.5 -33.1 15.2 31.2 35.9 99 100 A N T 3< S+ 0 0 69 -4,-2.1 2,-0.5 296,-0.3 -1,-0.2 0.449 92.8 68.0 -69.8 -3.2 11.9 33.1 36.5 100 101 A N S X> S- 0 0 37 -3,-1.2 4,-2.9 -4,-0.1 3,-1.1 -0.988 84.0-135.3-118.6 127.7 13.9 36.0 38.0 101 102 A V H 3> S+ 0 0 123 -2,-0.5 4,-2.1 1,-0.3 5,-0.1 0.806 106.1 54.4 -51.8 -33.5 16.1 38.0 35.6 102 103 A A H 3> S+ 0 0 16 2,-0.2 4,-1.3 1,-0.2 -1,-0.3 0.840 112.0 43.0 -70.4 -34.1 19.0 38.0 38.1 103 104 A G H <> S+ 0 0 0 -3,-1.1 4,-2.6 -6,-0.3 -5,-0.2 0.900 111.4 54.8 -76.6 -40.1 18.8 34.2 38.3 104 105 A E H X S+ 0 0 58 -4,-2.9 4,-2.6 -7,-0.4 -2,-0.2 0.904 107.1 51.1 -57.3 -43.3 18.4 33.8 34.6 105 106 A A H X S+ 0 0 45 -4,-2.1 4,-2.5 -5,-0.3 -1,-0.2 0.893 108.8 51.9 -63.3 -38.4 21.6 35.9 34.2 106 107 A L H X S+ 0 0 0 -4,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.938 111.2 46.2 -62.5 -48.1 23.4 33.6 36.6 107 108 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.915 112.2 51.8 -60.4 -44.3 22.3 30.5 34.7 108 109 A D H X S+ 0 0 72 -4,-2.6 4,-1.9 -5,-0.2 -2,-0.2 0.919 108.9 49.1 -59.4 -47.0 23.3 32.1 31.4 109 110 A K H X S+ 0 0 45 -4,-2.5 4,-0.9 1,-0.2 -1,-0.2 0.914 113.8 47.6 -58.9 -45.1 26.8 33.0 32.6 110 111 A I H >< S+ 0 0 0 -4,-2.2 3,-0.5 1,-0.2 -2,-0.2 0.910 110.2 51.1 -63.2 -45.5 27.3 29.5 33.9 111 112 A I H 3< S+ 0 0 21 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.839 114.0 44.0 -63.4 -34.0 26.1 27.8 30.7 112 113 A N H 3< S+ 0 0 89 -4,-1.9 2,-1.7 -5,-0.2 -1,-0.2 0.587 90.5 87.3 -88.5 -11.2 28.3 29.9 28.5 113 114 A A << + 0 0 0 -4,-0.9 -1,-0.2 -3,-0.5 3,-0.1 -0.353 66.2 179.8 -83.7 57.6 31.4 29.5 30.7 114 115 A I - 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