Secondary structure calculation program - copyright by David Keith Smith, 1989 1dlfH.pdb 1DLF IMMUNOGLOBULIN MOL_ID: 1; MOL_ID: 1; Sequence length - 120 A A K K hydrogen bonding Ooi's strk chain/ l amino u & S structure bridge dihedral angles donor acceptor donor acceptor N N num seq.no t acids t S + patterns partners phi psi omega alpha kappa tco to/energy fr/energy to/energy fr/energy 8 14 1 H 1 GLU E 0 0 999.9 124.0 171.3 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 19 2 H 2 VAL V - 0 0 -70.1 124.9 177.0 -176.3 999.9 125.7 0 0.0 0 0.0 0 0.0 0 0.0 8 33 3 H 3 A LYS K E E AA + 25 0 -129.5 131.1 172.8 172.5 12.3 176.3 25 -2.7 25 -1.9 0 0.0 0 0.0 9 35 4 H 4 LEU L E E AA - 24 0 -132.8 139.2 177.6 -178.0 4.3 177.8 0 0.0 0 0.0 0 0.0 0 0.0 14 45 5 H 5 GLU E E E AA - 23 0 -142.8 121.1 -179.4 -154.8 10.3 155.5 23 -1.9 23 -2.4 0 0.0 0 0.0 11 39 6 H 6 GLU E E E AA + 22 0 -87.1 152.2 169.7 171.3 17.3 122.7 0 0.0 0 0.0 0 0.0 0 0.0 15 46 7 H 7 SER S E E AA + 21 0 -149.3 163.3 171.6 62.6 43.5 163.0 21 -2.3 21 -2.5 0 0.0 0 0.0 8 38 8 H 8 GLY G + 0 0 110.0 -8.6 -178.9 137.9 61.3 70.3 0 0.0 0 0.0 0 0.0 0 0.0 9 39 9 H 9 GLY G + 0 0 -67.3 160.6 176.7 116.0 22.7 101.9 0 0.0 0 0.0 0 0.0 0 0.0 12 43 10 H 10 GLY G e - 0 0 168.4 -174.6 176.3 -41.1 61.6 168.7 0 0.0 118 -2.2 0 0.0 0 0.0 8 34 11 H 11 LEU L E E Bb + 118 0 -78.0 125.8 179.3 171.3 57.7 131.4 0 0.0 0 0.0 0 0.0 0 0.0 8 31 12 H 12 VAL V E E Bb - 119 0 -139.6 152.7 179.4 -111.1 32.3 166.6 118 -3.0 120 -2.6 0 0.0 0 0.0 11 30 13 H 13 A GLN Q t > T - 0 0 -80.4 138.8 171.0 -94.5 44.5 122.6 0 0.0 16 -2.5 0 0.0 0 0.0 8 24 14 H 14 PRO P T T 3 TS+ 0 0 -46.8 138.0 -171.9 27.6 118.2 108.8 0 0.0 0 0.0 0 0.0 0 0.0 10 23 15 H 15 GLY G T T 3 TS+ 0 0 84.2 -16.3 -179.3 118.7 104.7 80.9 88 -3.2 87 -0.7 0 0.0 0 0.0 8 26 16 H 16 GLY G t < T - 0 0 -76.7 -174.6 -172.5 -122.8 57.7 87.9 13 -2.5 88 -2.6 0 0.0 0 0.0 9 29 17 H 17 A SER S + 0 0 -135.9 151.2 -176.9 176.8 22.4 157.2 0 0.0 0 0.0 0 0.0 0 0.0 10 35 18 H 18 MET M E E A C - 0 85 -159.5 135.7 179.7 -144.7 17.3 165.6 85 -2.2 85 -3.2 0 0.0 20 -0.5 10 42 19 H 19 A LYS K E E A C - 0 84 -110.4 125.5 177.0 -162.8 12.7 159.2 0 0.0 0 0.0 0 0.0 0 0.0 10 46 20 H 20 LEU L E E A C - 0 83 -103.0 145.3 177.7 -162.3 6.4 144.0 83 -2.9 83 -2.3 18 -0.5 0 0.0 12 54 21 H 21 SER S E E AAC - 7 82 -123.5 158.9 177.0 -159.1 7.0 153.0 7 -2.5 7 -2.3 0 0.0 0 0.0 11 51 22 H 22 CYS C E E AAC - 6 81 -142.5 115.6 178.2 -159.6 4.3 162.7 81 -1.8 81 -1.7 0 0.0 0 0.0 12 55 23 H 23 ALA A E E AAC - 5 80 -93.8 132.5 -177.0 -175.0 20.9 147.1 5 -2.4 5 -1.9 0 0.0 0 0.0 11 47 24 H 24 THR T E E AA + 4 0 -129.6 157.9 169.6 159.7 15.9 151.8 79 -1.5 0 0.0 0 0.0 0 0.0 10 46 25 H 25 SER S E E AA + 3 0 -160.7 164.5 172.7 61.6 48.1 164.9 3 -1.9 3 -2.7 0 0.0 0 0.0 10 35 26 H 26 GLY G S S S+ 0 0 95.9 7.0 174.1 62.2 92.3 58.3 0 0.0 0 0.0 0 0.0 0 0.0 7 32 27 H 27 PHE F S S S- 0 0 -151.3 168.0 179.9 -81.4 96.9 163.3 0 0.0 29 -1.4 0 0.0 0 0.0 8 38 28 H 28 THR T t > > T - 0 0 -77.8 94.5 -174.8 -175.2 42.6 124.9 0 0.0 31 -1.3 0 0.0 32 -1.0 8 36 29 H 29 PHE F T T 4 3 TS+ 0 0 -62.1 -33.6 -179.1 65.7 74.6 32.1 27 -1.4 0 0.0 0 0.0 0 0.0 9 44 30 H 30 A SER S T T 4 3 TS+ 0 0 -59.6 -31.1 -178.0 39.2 108.8 43.6 0 0.0 54 -0.6 0 0.0 0 0.0 8 34 31 H 31 ASP D T T 4 < TS+ 0 0 -89.0 -23.2 -169.1 109.5 95.7 47.3 28 -1.3 0 0.0 0 0.0 0 0.0 8 38 32 H 32 ALA A t < T - 0 0 -66.2 137.9 162.5 -145.4 59.7 101.0 28 -1.0 34 -0.6 0 0.0 0 0.0 11 52 33 H 33 TRP W E E BD - 101 0 -91.4 124.8 -172.9 -151.0 30.8 158.3 101 -1.0 101 -3.2 0 0.0 0 0.0 11 52 34 H 34 MET M E E BDE - 100 51 -108.9 151.6 -167.8 -172.6 15.6 142.1 51 -2.4 51 -2.6 32 -0.6 0 0.0 13 67 35 H 35 ASP D E E BDE - 99 50 -143.1 151.6 164.0 -144.1 23.5 163.6 99 -3.1 99 -2.1 0 0.0 0 0.0 12 62 36 H 36 TRP W E E BDE + 98 49 -113.1 134.5 175.3 179.4 21.9 167.9 49 -2.3 48 -2.9 0 0.0 49 -1.6 14 69 37 H 37 VAL V E E BDE - 97 47 -127.4 140.4 175.6 -156.1 10.4 168.1 97 -2.6 97 -3.5 0 0.0 0 0.0 13 62 38 H 38 ARG R E E BDE - 96 46 -118.1 154.2 170.6 -145.0 16.9 154.8 46 -2.8 46 -2.8 0 0.0 40 -0.7 13 56 39 H 39 GLN Q E E BDE - 95 45 -109.8 93.3 -177.5 -173.3 31.5 158.1 95 -2.6 95 -2.3 0 0.0 0 0.0 11 36 40 H 40 SER S E E >B E T - 0 44 -89.8 146.9 178.4 -129.6 32.0 136.8 44 -2.5 44 -2.3 38 -0.7 0 0.0 13 32 41 H 41 PRO P T T 4 TS+ 0 0 -71.5 -6.3 176.4 45.6 108.6 50.2 0 0.0 0 0.0 0 0.0 0 0.0 7 24 42 H 42 A GLU E T T 4 TS+ 0 0 -98.3 -39.9 -171.4 15.6 129.2 31.5 0 0.0 0 0.0 0 0.0 0 0.0 5 22 43 H 43 LYS K T T 4 TS- 0 0 -111.4 -17.3 -169.5 -140.1 90.4 56.9 0 0.0 0 0.0 0 0.0 0 0.0 7 23 44 H 44 GLY G E E>T - 0 0 -75.8 171.1 -178.4 -95.3 43.6 101.3 0 0.0 58 -2.2 0 0.0 56 -1.6 13 37 54 H 52B LYS K G G >5TS+ 0 0 -54.3 -38.5 -178.2 61.3 123.1 29.7 30 -0.6 57 -1.8 0 0.0 0 0.0 8 27 55 H 52C ALA A G G 35TS+ 0 0 -67.5 -18.2 171.0 49.6 104.6 48.3 0 0.0 0 0.0 0 0.0 0 0.0 6 18 56 H 53 ASN N G G X5TS- 0 0 -109.3 36.0 171.7 -96.7 128.5 100.3 53 -1.6 59 -1.7 0 0.0 0 0.0 7 21 57 H 54 ASN N T g <5T - 0 0 66.5 22.2 -175.8 -85.3 57.3 49.1 54 -1.8 0 0.0 0 0.0 0 0.0 7 21 58 H 55 HIS H T T 3 > T - 0 0 -59.1 140.6 179.5 -115.8 41.9 113.8 48 -2.7 66 -1.7 0 0.0 67 -1.4 9 31 64 H 61 A GLU E T T 4 3 TS+ 0 0 -50.5 -35.5 -176.1 62.1 112.5 31.9 0 0.0 0 0.0 0 0.0 0 0.0 5 24 65 H 62 SER S T T 4 3 TS+ 0 0 -70.5 -17.4 179.1 28.9 115.4 48.2 0 0.0 0 0.0 0 0.0 0 0.0 4 32 66 H 63 VAL V T T > X TS+ 0 0 -116.3 -8.2 -176.5 126.7 85.8 61.1 63 -1.7 69 -2.5 0 0.0 70 -2.0 9 41 67 H 64 LYS K T T < 3 TS+ 0 0 -59.1 125.6 -175.2 17.0 80.9 106.3 63 -1.4 0 0.0 0 0.0 0 0.0 8 30 68 H 65 GLY G T T 4 3 TS+ 0 0 94.3 -19.2 176.7 59.4 124.0 81.9 0 0.0 0 0.0 0 0.0 0 0.0 5 26 69 H 66 ARG R T e 4 < TS+ 0 0 -106.7 -30.9 -177.0 57.0 98.4 48.0 66 -2.5 86 -1.3 0 0.0 0 0.0 9 33 70 H 67 PHE F E E AG >T - 80 0 -119.0 104.9 -177.6 -172.3 11.9 152.9 80 -3.0 80 -1.9 0 0.0 79 -1.4 8 37 76 H 73 ASP D T T 4 5TS+ 0 0 -67.3 -34.3 178.3 52.4 84.8 28.9 0 0.0 0 0.0 0 0.0 0 0.0 8 35 77 H 74 SER S T T 4 5TS+ 0 0 -71.4 -29.1 175.2 35.8 119.8 31.8 0 0.0 0 0.0 0 0.0 0 0.0 4 23 78 H 75 A LYS K T T 4 5TS- 0 0 -88.8 -17.8 -170.4 -134.3 104.1 52.7 0 0.0 0 0.0 0 0.0 0 0.0 6 26 79 H 76 ARG R T e < 5T + 0 0 54.3 50.8 177.9 134.8 59.7 19.4 75 -1.4 24 -1.5 0 0.0 0 0.0 12 40 80 H 77 ARG R E E ACG T - 0 0 -120.3 161.8 176.8 -106.4 34.9 144.5 0 0.0 92 -1.9 0 0.0 0 0.0 9 35 90 H 84 ALA A G G > TS+ 0 0 -53.9 -39.4 175.1 64.4 119.6 25.2 0 0.0 93 -2.0 0 0.0 0 0.0 8 33 91 H 85 GLU E G G 3 TS+ 0 0 -50.0 -33.6 -174.0 64.0 91.9 44.0 0 0.0 0 0.0 0 0.0 0 0.0 6 42 92 H 86 ASP D G G < TS+ 0 0 -78.0 -11.3 174.7 116.8 72.9 57.4 89 -1.9 0 0.0 0 0.0 0 0.0 10 56 93 H 87 THR T g < T + 0 0 -55.1 133.5 178.9 85.1 48.0 110.6 90 -2.0 0 0.0 0 0.0 0 0.0 12 48 94 H 88 GLY G E E B H S- 0 117 160.4 -179.5 175.1 -55.9 81.0 155.6 117 -2.7 117 -2.9 0 0.0 96 -0.6 11 45 95 H 89 ILE I E E BDH - 39 116 -92.9 123.8 -176.7 -150.9 48.5 145.2 39 -2.3 39 -2.6 0 0.0 97 -0.5 11 47 96 H 90 TYR Y E E BDH - 38 115 -102.5 126.0 -179.2 -172.5 14.0 149.1 115 -3.1 115 -2.0 94 -0.6 0 0.0 14 61 97 H 91 TYR Y E E BD - 37 0 -114.7 139.5 163.8 -145.7 15.2 158.4 37 -3.5 37 -2.6 95 -0.5 0 0.0 13 54 98 H 92 CYS C E E BD + 36 0 -99.5 143.1 -177.8 134.0 38.6 143.0 0 0.0 112 -2.0 0 0.0 0 0.0 16 62 99 H 93 THR T E E BD + 35 0 -159.6 -165.3 179.9 160.3 17.2 144.6 35 -2.1 35 -3.1 0 0.0 0 0.0 14 62 100 H 94 GLY G E E BD - 34 0 162.1 -161.9 -172.8 -48.0 45.7 169.7 0 0.0 102 -0.6 0 0.0 109 -0.5 14 62 101 H 95 ILE I E E BD S+ 33 0 -114.1 110.4 -178.5 109.1 74.0 155.0 33 -3.2 33 -1.0 0 0.0 0 0.0 12 45 102 H 96 TYR Y B B A > T + 105 0 -166.0 -178.2 -172.7 34.7 48.3 160.7 105 -0.8 105 -1.1 100 -0.6 0 0.0 13 38 103 H 97 TYR Y T T 3 TS- 0 0 50.7 -141.8 -169.2 -36.1 116.1 103.8 0 0.0 0 0.0 0 0.0 0 0.0 7 27 104 H 98 HIS H T T 3 TS+ 0 0 -95.4 2.0 -174.0 74.3 121.4 64.8 0 0.0 0 0.0 0 0.0 0 0.0 4 20 105 H 99 TYR Y B B A < T - 102 0 -123.7 115.2 -176.9 -150.7 65.4 160.4 102 -1.1 107 -1.7 0 0.0 102 -0.8 8 21 106 H 100 PRO P S S S+ 0 0 -82.0 48.9 172.7 59.7 77.0 97.8 0 0.0 0 0.0 0 0.0 0 0.0 8 24 107 H 101 TRP W S S S- 0 0 -153.3 -177.2 -174.6 -62.3 109.3 153.8 105 -1.7 109 -2.1 0 0.0 0 0.0 7 27 108 H 102 PHE F + 0 0 -77.3 77.2 -175.1 145.4 69.0 117.8 0 0.0 0 0.0 0 0.0 0 0.0 9 36 109 H 103 ALA A + 0 0 -86.4 -25.9 -177.4 42.7 62.5 41.5 107 -2.1 0 0.0 100 -0.5 0 0.0 9 30 110 H 104 TYR Y + 0 0 -130.1 124.6 -178.3 179.2 67.3 171.7 0 0.0 0 0.0 0 0.0 0 0.0 9 38 111 H 105 TRP W - 0 0 -117.0 157.3 168.6 -117.2 26.2 150.4 0 0.0 0 0.0 0 0.0 0 0.0 11 47 112 H 106 GLY G - 0 0 -74.7 -172.6 176.4 -91.6 43.5 97.7 98 -2.0 0 0.0 0 0.0 0 0.0 11 42 113 H 107 A GLN Q - 0 0 -75.4 -15.0 -177.3 -120.2 66.4 47.0 0 0.0 0 0.0 0 0.0 0 0.0 8 33 114 H 108 GLY G - 0 0 85.8 144.6 175.5 -123.6 14.7 81.9 0 0.0 0 0.0 0 0.0 0 0.0 11 45 115 H 109 THR T E E BH - 96 0 -126.5 132.8 -174.3 -124.2 22.7 176.1 96 -2.0 96 -3.1 0 0.0 117 -0.5 12 43 116 H 110 LEU L E E BH - 95 0 -84.7 122.6 174.6 -169.1 20.8 132.7 0 0.0 118 -0.5 0 0.0 0 0.0 10 41 117 H 111 VAL V E E BH - 94 0 -107.5 120.0 178.1 -171.7 5.5 163.0 94 -2.9 94 -2.7 115 -0.5 119 -0.5 13 48 118 H 112 THR T E E Bb - 11 0 -115.8 114.3 174.3 -161.5 9.3 164.7 10 -2.2 12 -3.0 116 -0.5 120 -0.6 11 37 119 H 113 VAL V E E Bb 12 0 -93.7 116.1 -171.7 999.9 999.9 150.9 117 -0.5 0 0.0 0 0.0 0 0.0 12 34 120 H 114 SER S e 0 0 -71.1 999.9 999.9 999.9 999.9 101.4 12 -2.6 0 0.0 118 -0.6 0 0.0 7 23 1dlfH.pdb 1DLF IMMUNOGLOBULIN MOL_ID: 1; MOL_ID: 1; author author Kabs/Sand EEEEE EE TT EEEEEEEESS TTT EEEEEEEETTTEEEEEEEE GGGTT EEE TTTTTTEEEEEETTTTEEEEEE S GGG EEEEEEE Kabs/Sand chirality -+--++++-+--++-+------+++--+++----+----++-++-+------++--------++++++--+---++-+-----++---++++----++- chirality bends SS SS SSS SSS S SSS S SSSSSS SSS S SSS S bends turns TTTT TTTTT TTTTT TTTTTTT TTTTTTTT TTTTTT TTTTT turns 5-turns >5555< >5555< 5-turns 3-turns >33< >33< >>3X<3< >33X33< >>3<< 3-turns bridge-2 CCCCCC EEEEEEE FFF GGGGGG HHH bridge-2 bridge-1 AAAAA bb AAAAA DDDDDDD EEEE*EEE FFF GGGGGG CCCCCC DDDDDD bridge-1 sheets AAAAA BB AAAAAAAA BBBBBBBB BBBBBBBB BBB AAAAAA AAAAAA BBBBBBB sheets 4-turns >444< >444< >44><44< >444< 4-turns summary EEEEE eEEtTTt EEEEEEEESStTTTtEEEEEEEETTTEEEEEEEEegGGGgTeEEEeTTTTTeEEEEEETTTeEEEEEEeS gGGGgEEEEEEE summary sequence EVKLEESGGGLVQPGGSMKLSCATSGFTFSDAWMDWVRQSPEKGLEWVAEIRNKANNHATYYAESVKGRFTISRDDSKRRVYLQMNTLRAEDTGIYYCTG sequence 10 20 30 40 50 60 70 80 90 100 author author Kabs/Sand EBTTBSS EEEEE Kabs/Sand chirality ++-+-+-+++-------- chirality bends S SS SS bends turns TTTT turns 5-turns 5-turns 3-turns >33< 3-turns bridge-2 bridge-2 bridge-1 DA A HHHbb bridge-1 sheets B BBBBB sheets 4-turns 4-turns summary EBTTBSS EEEEEe summary sequence IYYHYPWFAYWGQGTLVTVS sequence 110 120