A0A077ZG76_TRITR Loading...

Reverse transcriptase domain-containing protein

AlphaFold DB , UniProt , Accession A0A077ZG76, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 226 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M85.3Confident92.6Very high113 Ų113102.5 Ų102.556%0.55753%0.529SS*.  0155.90-69.5-65.7-88.800108.8A5 W44 A71 V72 V116M1-A5 HydrophobicContact CB-CB 4.29Å; M1-A5 HydrophobicContact CE-CB 3.93Å; M1-W44 HydrophobicContact CE-CH2 3.46Å; M1-W44 VanDerWaalsContact CE-CH2 3.46Å; M1-W44 HydrophobicContact CE-CZ2 3.24Å; M1-W44 HydrophobicContact CE-CZ3 4.36Å; M1-A71 HydrophobicContact CE-CB 3.63Å; M1-A71 HydrophobicContact SD-CB 4.46Å; M1-V72 HydrophobicContact SD-CG2 3.55Å; M1-V72 VanDerWaalsContact SD-CG2 3.55Å; M1-V116 HydrophobicContact CE-CG1 3.72Å; M1-V116 HydrophobicContact CE-CG2 4.13Å; M1-V116 HydrophobicContact SD-CG1 3.97Å; M1-V116 HydrophobicContact SD-CG2 4.4Å
2L89.7Confident92.8Very high76 Ų76100.2 Ų100.240%0.39851%0.514SS..  trans-67.9149.2168.9-66.4174000109.8D4 A5 P70 A71 A73L2-D4 VanDerWaalsContact C-N 3.28Å; L2-D4 PolarHBondContact O-N 3.09Å; L2-A5 HydrophobicContact CB-CB 4.5Å; L2-A5 WeakPolarHBondContact O-CB 2.96Å; L2-A5 PolarHBondContact O-N 3.42Å; L2-A5 VanDerWaalsContact O-N 3.14Å; L2-P70 WeakPolarHBondContact CD1-O 3.25Å; L2-A71 PolarHBondContact N-O 2.86Å; L2-A73 HydrophobicContact CD2-CB 4.16Å
3P88.1Confident93Very high128 Ų128101.3 Ų101.383%0.83151%0.508SS*.THydrogen-bonded Turntrans-56.4-38.9-177.6-2735.5000114A5P3-A5 VanDerWaalsContact C-N 3.31Å; P3-A5 PolarHBondContact O-N 3.17Å
4D90.3Very high93Very high153 Ų153103 Ų10382%0.81853%0.529SS*.THydrogen-bonded Turntrans-93.919.3-177.8-52.1-41.6000113.1L2 V6L2-D4 VanDerWaalsContact C-N 3.28Å; L2-D4 PolarHBondContact O-N 3.09Å; D4-V6 PolarHBondContact O-N 2.85Å; D4-V6 VanDerWaalsContact O-N 3.12Å
5A91.3Very high93Very high28 Ų2897.2 Ų97.223%0.23150%0.501CS..  trans-68.5109.8-178.600000111.7M1 L2 P3 A71M1-A5 HydrophobicContact CB-CB 4.29Å; M1-A5 HydrophobicContact CE-CB 3.93Å; L2-A5 HydrophobicContact CB-CB 4.5Å; L2-A5 WeakPolarHBondContact O-CB 2.96Å; L2-A5 PolarHBondContact O-N 3.42Å; L2-A5 VanDerWaalsContact O-N 3.14Å; P3-A5 VanDerWaalsContact C-N 3.31Å; P3-A5 PolarHBondContact O-N 3.17Å; A5-A71 HydrophobicContact CB-CB 3.84Å
6V93Very high93Very high107 Ų10795.1 Ų95.165%0.64850%0.502SS*.  trans-90.9132173.7-175.70000110.3D4 K8 W44D4-V6 PolarHBondContact O-N 2.85Å; D4-V6 VanDerWaalsContact O-N 3.12Å; V6-K8 PolarHBondContact O-N 3.26Å; V6-W44 VanDerWaalsContact O-CH2 3.25Å; V6-W44 WeakPolarHBondContact O-CH2 3.42Å
7P94.9Very high93Very high58 Ų58100 Ų10038%0.37752%0.519SS..  trans-55.1136.9173.7-24.733.7000113.3K43 W44P7-K43 HydrophobicContact CB-CB 3.8Å; P7-K43 VanDerWaalsContact CB-O 3.32Å; P7-K43 WeakPolarHBondContact CB-O 3.46Å; P7-K43 HydrophobicContact CG-CB 4.17Å; P7-W44 VanDerWaalsContact CA-CE2 3.45Å; P7-W44 HydrophobicContact CB-CD2 4.03Å; P7-W44 HydrophobicContact CB-CG 4.26Å; P7-W44 HydrophobicContact CB-CZ2 4.05Å; P7-W44 HydrophobicContact CG-CZ2 4.07Å
8K96Very high93Very high96 Ų9699.6 Ų99.642%0.41753%0.532SS..  trans-123.9121.1176.5-69.6-176-179.2-177.10110.3V6 W44 A45 A66 T67V6-K8 PolarHBondContact O-N 3.26Å; K8-W44 HydrophobicContact CB-CZ3 4.43Å; K8-A45 PolarHBondContact O-N 3.47Å; K8-A66 WeakPolarHBondContact CD-O 3.39Å; K8-A66 PolarHBondContact NZ-O 3.35Å; K8-T67 HydrophobicContact CB-CG2 3.94Å
9F96.8Very high93.1Very high99 Ų9996.5 Ų96.543%0.43452%0.515SS..BIsolated β-bridgetrans-105.3112.1174.5-169.4-74.3000109.9S42 A45 N120 L125F9-S42 WeakPolarHBondContact CD2-O 3.45Å; F9-A45 HydrophobicContact CB-CB 4.33Å; F9-A45 HydrophobicContact CD1-CB 4.03Å; F9-A45 HydrophobicContact CD2-CB 3.32Å; F9-A45 HydrophobicContact CE1-CB 4.13Å; F9-A45 HydrophobicContact CE2-CB 3.45Å; F9-A45 VanDerWaalsContact CE2-CB 3.45Å; F9-A45 HydrophobicContact CG-CB 3.64Å; F9-A45 HydrophobicContact CZ-CB 3.86Å; F9-N120 WeakPolarHBondContact CE1-ND2 3.32Å; F9-L125 HydrophobicContact CE2-CD1 3.9Å; F9-L125 HydrophobicContact CE2-CD2 3.98Å; F9-L125 HydrophobicContact CZ-CD1 4.28Å; F9-L125 HydrophobicContact CZ-CD2 3.88Å
10L97Very high93.1Very high61 Ų6196.2 Ų96.232%0.31951%0.511SS..  trans-105.2137.9173.1-65.9-174.2000110.3A45 P47 A66 T67 N120L10-A45 PolarHBondContact N-O 3.39Å; L10-P47 HydrophobicContact CB-CG 4.46Å; L10-A66 HydrophobicContact CD1-CB 4.01Å; L10-T67 HydrophobicContact CB-CG2 4.29Å; L10-T67 HydrophobicContact CD1-CG2 3.5Å; L10-T67 VanDerWaalsContact CD1-CG2 3.5Å; L10-T67 HydrophobicContact CG-CG2 3.55Å; L10-N120 PolarHBondContact O-ND2 3.31Å
11R96Very high93.2Very high208 Ų20898.9 Ų98.979%0.78552%0.518SS*.PPolyproline II helixtrans-67.9150175.5-67.2-172.7178.8-173.9-0.4110.9
12Q95.6Very high93.7Very high75 Ų7597.4 Ų97.435%0.3551%0.509SS..PPolyproline II helixtrans-56.2145.2172.869.5-80.220.600111.4N120 Q122Q12-N120 PolarHBondContact N-ND2 3.35Å; Q12-N120 PolarHBondContact OE1-ND2 3.23Å; Q12-N120 PolarHBondContact OE1-OD1 3.39Å; Q12-Q122 VanDerWaalsContact CG-NE2 3.31Å
13R94.4Very high94Very high115 Ų11594.1 Ų94.143%0.43449%0.492SS..PPolyproline II helixtrans-86.3146.9174.7-70.4-179.5-179.1157.98.1110.5V15 P47 D63 Q122R13-V15 PolarHBondContact O-N 3.24Å; R13-P47 HydrophobicContact CG-CB 4.01Å; R13-P47 HydrophobicContact CG-CG 4.44Å; R13-D63 IonicContact CZ-OD2 3.24Å; R13-D63 VanDerWaalsContact CZ-OD2 3.24Å; R13-D63 IonicContact NH1-OD2 2.95Å; R13-D63 PolarHBondContact NH1-OD2 2.72Å; R13-D63 IonicContact NH2-OD2 2.72Å; R13-D63 PolarHBondContact NH2-OD2 2.95Å; R13-Q122 PolarHBondContact O-NE2 2.76Å
14P93.4Very high94.4Very high125 Ų12589.5 Ų89.581%0.81247%0.465SS*.PPolyproline II helixtrans-58.6134.8172.625.8-33.6000109.9
15V93.7Very high94.6Very high16 Ų1686.4 Ų86.410%0.09745%0.445CS..PPolyproline II helixtrans-101128.61751770000107.7R13 F17 L19 Q20 V23 P50 Q122R13-V15 PolarHBondContact O-N 3.24Å; V15-F17 PolarHBondContact O-N 3.44Å; V15-L19 HydrophobicContact CG1-CB 3.94Å; V15-Q20 HydrophobicContact CB-CG 4.29Å; V15-Q20 HydrophobicContact CG1-CG 4.08Å; V15-Q20 PolarHBondContact O-NE2 3.11Å; V15-V23 HydrophobicContact CG1-CB 4.45Å; V15-V23 HydrophobicContact CG1-CG2 3.88Å; V15-P50 HydrophobicContact CG1-CG 4.4Å; V15-P50 HydrophobicContact CG2-CG 4.33Å; V15-Q122 HydrophobicContact CG2-CG 4.08Å
16A93.3Very high94.8Very high64 Ų6486.8 Ų86.853%0.52944%0.442SS..PPolyproline II helixtrans-52.5135.8176.300000110.6A18 L19 Q20A16-A18 PolarHBondContact O-N 3.35Å; A16-A18 VanDerWaalsContact O-N 3.09Å; A16-L19 PolarHBondContact O-N 3.26Å; A16-Q20 PolarHBondContact O-N 2.95Å
17F93Very high95Very high178 Ų17881.9 Ų81.978%0.78141%0.412SS*.Hα-helixtrans-50.2-41.1-174.9-70.1-73.5000113.1V15 L19 Q20V15-F17 PolarHBondContact O-N 3.44Å; F17-L19 PolarHBondContact O-N 3.26Å; F17-L19 VanDerWaalsContact O-N 3.17Å; F17-Q20 PolarHBondContact O-N 3.45Å
18A93Very high95.1Very high92 Ų9282.8 Ų82.876%0.7641%0.414SS*.Hα-helixtrans-61.9-22.2178.300000114.7A16A16-A18 PolarHBondContact O-N 3.35Å; A16-A18 VanDerWaalsContact O-N 3.09Å
19L93.7Very high95.1Very high41 Ų4182 Ų8222%0.21541%0.412CS..Hα-helixtrans-100.8-13.5-179.1-65178.9000113.4V15 A16 F17 K21 K22 V23 P50 L52 V58V15-L19 HydrophobicContact CG1-CB 3.94Å; A16-L19 PolarHBondContact O-N 3.26Å; F17-L19 PolarHBondContact O-N 3.26Å; F17-L19 VanDerWaalsContact O-N 3.17Å; L19-K21 VanDerWaalsContact C-N 3.33Å; L19-K21 PolarHBondContact O-N 2.76Å; L19-K22 PolarHBondContact O-N 3.43Å; L19-K22 VanDerWaalsContact O-N 3.13Å; L19-V23 HydrophobicContact CB-CG2 4.35Å; L19-V23 WeakPolarHBondContact O-CG2 3.36Å; L19-V23 PolarHBondContact O-N 2.86Å; L19-P50 HydrophobicContact CD1-CB 4.4Å; L19-L52 HydrophobicContact CD2-CD1 4.49Å; L19-V58 HydrophobicContact CD2-CG2 4.11Å
20Q93.8Very high95Very high91 Ų9178.2 Ų78.243%0.42540%0.396SS..Hα-helixtrans-56.8-44.8-171.9-72.5179.7-0.200112.8V15 A16 F17 V23 A24V15-Q20 HydrophobicContact CB-CG 4.29Å; V15-Q20 HydrophobicContact CG1-CG 4.08Å; V15-Q20 PolarHBondContact O-NE2 3.11Å; A16-Q20 PolarHBondContact O-N 2.95Å; F17-Q20 PolarHBondContact O-N 3.45Å; Q20-V23 PolarHBondContact O-N 2.92Å; Q20-A24 WeakPolarHBondContact O-CB 3.46Å; Q20-A24 PolarHBondContact O-N 3.39Å
21K95.1Very high94.9Very high153 Ų15377.7 Ų77.767%0.66540%0.395SS*.Hα-helixtrans-60-49.6177.1-178.1174.6174.41780111.7L19 V23 A24 E25L19-K21 VanDerWaalsContact C-N 3.33Å; L19-K21 PolarHBondContact O-N 2.76Å; K21-V23 VanDerWaalsContact C-N 3.34Å; K21-V23 PolarHBondContact O-N 3.13Å; K21-A24 PolarHBondContact O-N 2.98Å; K21-E25 WeakPolarHBondContact CE-OE1 3.38Å; K21-E25 WeakPolarHBondContact CG-OE1 3.29Å; K21-E25 WeakPolarHBondContact O-CG 3.44Å; K21-E25 PolarHBondContact O-N 3.22Å
22K95.6Very high94.9Very high81 Ų8175.6 Ų75.635%0.35239%0.394SS..Hα-helixtrans-64.7-37.7179.9-64.4-173.3177.5-174.20112.5L19 E26 G56 V58L19-K22 PolarHBondContact O-N 3.43Å; L19-K22 VanDerWaalsContact O-N 3.13Å; K22-E26 WeakPolarHBondContact O-CB 3.44Å; K22-E26 PolarHBondContact O-N 2.85Å; K22-G56 PolarHBondContact NZ-O 3.35Å; K22-V58 HydrophobicContact CB-CB 4.2Å; K22-V58 HydrophobicContact CB-CG2 3.64Å; K22-V58 HydrophobicContact CD-CG2 3.91Å; K22-V58 HydrophobicContact CG-CG2 4.44Å
23V96.2Very high94.8Very high7 Ų777.9 Ų77.94%0.04240%0.403CS..Hα-helixtrans-65.5-43.3175.4168.90000110.4V15 L19 Q20 K21 E26 I27 I48 P50 V58 L60V15-V23 HydrophobicContact CG1-CB 4.45Å; V15-V23 HydrophobicContact CG1-CG2 3.88Å; L19-V23 HydrophobicContact CB-CG2 4.35Å; L19-V23 WeakPolarHBondContact O-CG2 3.36Å; L19-V23 PolarHBondContact O-N 2.86Å; Q20-V23 PolarHBondContact O-N 2.92Å; K21-V23 VanDerWaalsContact C-N 3.34Å; K21-V23 PolarHBondContact O-N 3.13Å; V23-E26 PolarHBondContact O-N 3.45Å; V23-I27 HydrophobicContact CG1-CD1 4.02Å; V23-I27 VanDerWaalsContact O-CG1 3.24Å; V23-I27 WeakPolarHBondContact O-CG1 3.34Å; V23-I27 PolarHBondContact O-N 3.18Å; V23-I48 HydrophobicContact CG1-CD1 3.93Å; V23-P50 HydrophobicContact CG2-CB 3.79Å; V23-P50 HydrophobicContact CG2-CG 3.59Å; V23-V58 HydrophobicContact CG2-CG1 4.15Å; V23-L60 HydrophobicContact CB-CD2 4.49Å; V23-L60 HydrophobicContact CG1-CD1 4.44Å; V23-L60 HydrophobicContact CG1-CD2 4.08Å; V23-L60 HydrophobicContact CG2-CD2 4.07Å
24A95.9Very high94.7Very high32 Ų3282.3 Ų82.326%0.26442%0.42SS..Hα-helixtrans-62.5-45.6177.200000111.8Q20 K21 E26 I27 D28 R123Q20-A24 WeakPolarHBondContact O-CB 3.46Å; Q20-A24 PolarHBondContact O-N 3.39Å; K21-A24 PolarHBondContact O-N 2.98Å; A24-E26 PolarHBondContact O-N 3.02Å; A24-I27 WeakPolarHBondContact O-CB 3.45Å; A24-I27 PolarHBondContact O-N 2.72Å; A24-D28 PolarHBondContact O-N 2.86Å; A24-R123 PolarHBondContact O-NH1 2.98Å
25E96.1Very high94.7Very high87 Ų8777.6 Ų77.641%0.40739%0.388SS..Hα-helixtrans-59.7-43176-72.1166.9178.500112K21 D28 Q29K21-E25 WeakPolarHBondContact CE-OE1 3.38Å; K21-E25 WeakPolarHBondContact CG-OE1 3.29Å; K21-E25 WeakPolarHBondContact O-CG 3.44Å; K21-E25 PolarHBondContact O-N 3.22Å; E25-D28 PolarHBondContact O-N 3.28Å; E25-Q29 WeakPolarHBondContact O-CG 3.18Å; E25-Q29 PolarHBondContact O-N 2.84Å
26E95.4Very high94.8Very high37 Ų3777.6 Ų77.617%0.17339%0.386CS..Hα-helixtrans-66.8-37.6177.4-175.162.5-171.500111.9K22 V23 A24 Q29 L30 V58 L60K22-E26 WeakPolarHBondContact O-CB 3.44Å; K22-E26 PolarHBondContact O-N 2.85Å; V23-E26 PolarHBondContact O-N 3.45Å; A24-E26 PolarHBondContact O-N 3.02Å; E26-Q29 PolarHBondContact O-N 3.28Å; E26-L30 HydrophobicContact CG-CD1 4.26Å; E26-L30 VanDerWaalsContact O-CG 3.27Å; E26-L30 WeakPolarHBondContact O-CG 3.45Å; E26-L30 PolarHBondContact O-N 3.28Å; E26-V58 WeakPolarHBondContact CG-O 3.41Å; E26-L60 HydrophobicContact CB-CD1 4.11Å; E26-L60 HydrophobicContact CB-CG 4.24Å; E26-L60 HydrophobicContact CG-CB 4.49Å; E26-L60 HydrophobicContact CG-CD1 3.88Å; E26-L60 HydrophobicContact CG-CG 3.71Å
27I96.6Very high95Very high3 Ų379.2 Ų79.22%0.01538%0.382CS..Hα-helixtrans-59.5-47.5172.4-67.9168.9000110.4V23 A24 Q29 L30 V31 W36 L60 T121 R123 F126V23-I27 HydrophobicContact CG1-CD1 4.02Å; V23-I27 VanDerWaalsContact O-CG1 3.24Å; V23-I27 WeakPolarHBondContact O-CG1 3.34Å; V23-I27 PolarHBondContact O-N 3.18Å; A24-I27 WeakPolarHBondContact O-CB 3.45Å; A24-I27 PolarHBondContact O-N 2.72Å; I27-Q29 VanDerWaalsContact C-N 3.29Å; I27-Q29 PolarHBondContact O-N 3.02Å; I27-L30 PolarHBondContact O-N 2.92Å; I27-V31 HydrophobicContact CG2-CG2 4.42Å; I27-V31 WeakPolarHBondContact O-CG2 3.5Å; I27-V31 PolarHBondContact O-N 3.02Å; I27-W36 HydrophobicContact CG1-CZ3 3.94Å; I27-L60 HydrophobicContact CG1-CD1 3.63Å; I27-T121 HydrophobicContact CD1-CG2 4.23Å; I27-R123 HydrophobicContact CD1-CG 4.43Å; I27-F126 HydrophobicContact CG2-CE1 4.21Å; I27-F126 HydrophobicContact CG2-CE2 4.16Å; I27-F126 HydrophobicContact CG2-CZ 3.81Å
28D96.8Very high95.2Very high77 Ų7774.6 Ų74.641%0.41237%0.37SS..Hα-helixtrans-60.2-40.9178.9-69.5-38.4000111.4A24 E25 V31 Q32 R123A24-D28 PolarHBondContact O-N 2.86Å; E25-D28 PolarHBondContact O-N 3.28Å; D28-V31 PolarHBondContact O-N 3.02Å; D28-Q32 VanDerWaalsContact O-CB 3.27Å; D28-Q32 WeakPolarHBondContact O-CB 3.37Å; D28-Q32 PolarHBondContact O-N 3.44Å; D28-R123 IonicContact OD1-CZ 3.24Å; D28-R123 VanDerWaalsContact OD1-CZ 3.24Å; D28-R123 IonicContact OD1-NH1 2.68Å; D28-R123 PolarHBondContact OD1-NH1 3.3Å; D28-R123 IonicContact OD1-NH2 2.87Å; D28-R123 PolarHBondContact OD1-NH2 2.65Å; D28-R123 IonicContact OD2-NH1 3.21Å; D28-R123 PolarHBondContact OD2-NH1 3.38Å
29Q95.2Very high95.5Very high81 Ų8171.8 Ų71.838%0.37934%0.344SS..Hα-helixtrans-64-42.9175.8-70.9-179.336.800112.7E25 E26 I27 V31 Q32 K33E25-Q29 WeakPolarHBondContact O-CG 3.18Å; E25-Q29 PolarHBondContact O-N 2.84Å; E26-Q29 PolarHBondContact O-N 3.28Å; I27-Q29 VanDerWaalsContact C-N 3.29Å; I27-Q29 PolarHBondContact O-N 3.02Å; Q29-V31 VanDerWaalsContact C-N 3.33Å; Q29-Q32 PolarHBondContact O-N 3.37Å; Q29-K33 WeakPolarHBondContact O-CB 3.27Å; Q29-K33 VanDerWaalsContact O-CG 3.28Å; Q29-K33 WeakPolarHBondContact O-CG 3.08Å; Q29-K33 PolarHBondContact O-N 3.33Å
30L94.9Very high95.5Very high19 Ų1974.8 Ų74.810%0.09937%0.374CS..Hα-helixtrans-65.4-37.8178.9-69.1170.3000111.7E26 I27 R34 I35 W36 L60E26-L30 HydrophobicContact CG-CD1 4.26Å; E26-L30 VanDerWaalsContact O-CG 3.27Å; E26-L30 WeakPolarHBondContact O-CG 3.45Å; E26-L30 PolarHBondContact O-N 3.28Å; I27-L30 PolarHBondContact O-N 2.92Å; L30-R34 PolarHBondContact O-N 2.89Å; L30-I35 HydrophobicContact CB-CB 4.5Å; L30-I35 HydrophobicContact CD2-CB 4.15Å; L30-I35 HydrophobicContact CD2-CD1 3.86Å; L30-I35 HydrophobicContact CD2-CG2 3.97Å; L30-I35 WeakPolarHBondContact O-CB 3.49Å; L30-I35 PolarHBondContact O-N 2.97Å; L30-W36 HydrophobicContact CB-CB 4.26Å; L30-W36 HydrophobicContact CB-CD2 4.01Å; L30-W36 HydrophobicContact CB-CE3 4.3Å; L30-W36 HydrophobicContact CB-CG 4.02Å; L30-W36 HydrophobicContact CD1-CD2 3.8Å; L30-W36 HydrophobicContact CD1-CE3 3.94Å; L30-W36 HydrophobicContact CD1-CH2 3.75Å; L30-W36 HydrophobicContact CD1-CZ2 3.61Å; L30-W36 HydrophobicContact CD1-CZ3 3.95Å; L30-W36 PolarHBondContact O-N 2.79Å; L30-W36 VanDerWaalsContact O-N 3.15Å; L30-L60 HydrophobicContact CD1-CB 4.35Å; L30-L60 HydrophobicContact CD1-CD1 4.12Å
31V95.9Very high95.6Very high50 Ų5076.6 Ų76.630%0.30339%0.387SS..Hα-helixtrans-68.8-45.4174.1174.60000111I27 D28 Q29 K33 R34 W36 F126I27-V31 HydrophobicContact CG2-CG2 4.42Å; I27-V31 WeakPolarHBondContact O-CG2 3.5Å; I27-V31 PolarHBondContact O-N 3.02Å; D28-V31 PolarHBondContact O-N 3.02Å; Q29-V31 VanDerWaalsContact C-N 3.33Å; V31-K33 VanDerWaalsContact C-N 3.27Å; V31-K33 PolarHBondContact O-N 3.29Å; V31-R34 WeakPolarHBondContact O-CA 3.16Å; V31-R34 PolarHBondContact O-N 3.21Å; V31-W36 WeakPolarHBondContact CA-O 3.31Å; V31-W36 HydrophobicContact CG2-CB 4.2Å; V31-F126 HydrophobicContact CG2-CD1 3.88Å; V31-F126 HydrophobicContact CG2-CE1 3.68Å
32Q95.9Very high95.6Very high163 Ų16370.4 Ų70.476%0.76236%0.362SS*.Hα-helixtrans-58.9-39.7177.6-173.7-177.917.200112D28 Q29 R34D28-Q32 VanDerWaalsContact O-CB 3.27Å; D28-Q32 WeakPolarHBondContact O-CB 3.37Å; D28-Q32 PolarHBondContact O-N 3.44Å; Q29-Q32 PolarHBondContact O-N 3.37Å; Q32-R34 PolarHBondContact O-N 3.33Å
33K92.8Very high95.7Very high124 Ų12473.5 Ų73.554%0.53938%0.376SS..THydrogen-bonded Turntrans-76.92176.1-68.9174.2-176.8173.30113.6Q29 V31 I35Q29-K33 WeakPolarHBondContact O-CB 3.27Å; Q29-K33 VanDerWaalsContact O-CG 3.28Å; Q29-K33 WeakPolarHBondContact O-CG 3.08Å; Q29-K33 PolarHBondContact O-N 3.33Å; V31-K33 VanDerWaalsContact C-N 3.27Å; V31-K33 PolarHBondContact O-N 3.29Å; K33-I35 HydrophobicContact CB-CD1 3.87Å; K33-I35 HydrophobicContact CB-CG1 3.99Å; K33-I35 HydrophobicContact CD-CD1 4.11Å; K33-I35 PolarHBondContact O-N 2.99Å
34R93.2Very high95.7Very high208 Ų20873.9 Ų73.979%0.78538%0.377SS*.THydrogen-bonded Turntrans54.130.1-174.5-53.8-177.5-178.1178.80.1113.1L30 V31 Q32L30-R34 PolarHBondContact O-N 2.89Å; V31-R34 WeakPolarHBondContact O-CA 3.16Å; V31-R34 PolarHBondContact O-N 3.21Å; Q32-R34 PolarHBondContact O-N 3.33Å
35I93.5Very high95.8Very high26 Ų2672.4 Ų72.413%0.13336%0.364CS..SBendtrans-80.2-40.7171.6-66.2168.5000108.6L30 K33 A105 K129 R130L30-I35 HydrophobicContact CB-CB 4.5Å; L30-I35 HydrophobicContact CD2-CB 4.15Å; L30-I35 HydrophobicContact CD2-CD1 3.86Å; L30-I35 HydrophobicContact CD2-CG2 3.97Å; L30-I35 WeakPolarHBondContact O-CB 3.49Å; L30-I35 PolarHBondContact O-N 2.97Å; K33-I35 HydrophobicContact CB-CD1 3.87Å; K33-I35 HydrophobicContact CB-CG1 3.99Å; K33-I35 HydrophobicContact CD-CD1 4.11Å; K33-I35 PolarHBondContact O-N 2.99Å; I35-A105 HydrophobicContact CD1-CB 4.07Å; I35-K129 PolarHBondContact O-N 2.88Å; I35-R130 HydrophobicContact CG1-CG 4.18Å; I35-R130 HydrophobicContact CG2-CB 4.29Å
36W96.1Very high95.8Very high15 Ų1568.3 Ų68.36%0.05735%0.345CS..EExtended strand (participates in β ladder)trans-114.7147.8174.6-70.70.4000111.1I27 L30 V31 I48 L60 V119 T121 F126 Q127I27-W36 HydrophobicContact CG1-CZ3 3.94Å; L30-W36 HydrophobicContact CB-CB 4.26Å; L30-W36 HydrophobicContact CB-CD2 4.01Å; L30-W36 HydrophobicContact CB-CE3 4.3Å; L30-W36 HydrophobicContact CB-CG 4.02Å; L30-W36 HydrophobicContact CD1-CD2 3.8Å; L30-W36 HydrophobicContact CD1-CE3 3.94Å; L30-W36 HydrophobicContact CD1-CH2 3.75Å; L30-W36 HydrophobicContact CD1-CZ2 3.61Å; L30-W36 HydrophobicContact CD1-CZ3 3.95Å; L30-W36 PolarHBondContact O-N 2.79Å; L30-W36 VanDerWaalsContact O-N 3.15Å; V31-W36 WeakPolarHBondContact CA-O 3.31Å; V31-W36 HydrophobicContact CG2-CB 4.2Å; W36-I48 HydrophobicContact CH2-CG2 3.85Å; W36-L60 HydrophobicContact CH2-CB 3.9Å; W36-L60 HydrophobicContact CH2-CD1 3.68Å; W36-L60 HydrophobicContact CH2-CG 4.43Å; W36-L60 HydrophobicContact CZ2-CB 4.31Å; W36-L60 HydrophobicContact CZ3-CD1 3.93Å; W36-V119 HydrophobicContact CD2-CG2 4.1Å; W36-V119 HydrophobicContact CE3-CG2 4.06Å; W36-V119 HydrophobicContact CH2-CG2 3.94Å; W36-V119 HydrophobicContact CZ2-CG1 4.49Å; W36-V119 HydrophobicContact CZ2-CG2 3.96Å; W36-V119 HydrophobicContact CZ3-CG2 3.95Å; W36-T121 HydrophobicContact CZ3-CG2 4.03Å; W36-F126 HydrophobicContact CB-CB 4.11Å; W36-F126 HydrophobicContact CB-CD1 4.34Å; W36-F126 HydrophobicContact CD2-CB 4.36Å; W36-F126 HydrophobicContact CE3-CB 4.14Å; W36-F126 HydrophobicContact CE3-CD2 4.46Å; W36-F126 HydrophobicContact CE3-CG 4.18Å; W36-F126 HydrophobicContact CG-CB 4.36Å; W36-Q127 CarbonylContact C-O 3.55Å; W36-Q127 VanDerWaalsContact CA-O 3.3Å; W36-Q127 WeakPolarHBondContact CA-O 3.47Å
37E97Very high95.9Very high99 Ų9966.6 Ų66.646%0.46334%0.338SS..EExtended strand (participates in β ladder)trans-132129.2175.6-170.7174.3159.300109.6F126 Q127 K129E37-F126 CarbonylContact O-C 3.57Å; E37-F126 VanDerWaalsContact O-CA 3.23Å; E37-F126 WeakPolarHBondContact O-CA 3.31Å; E37-Q127 PolarHBondContact N-O 2.76Å; E37-Q127 PolarHBondContact O-N 3.48Å; E37-K129 HydrophobicContact CB-CG 4.3Å; E37-K129 WeakPolarHBondContact OE2-CE 3.39Å; E37-K129 IonicContact OE2-NZ 2.77Å
38P97.5Very high95.9Very high80 Ų8066.8 Ų66.852%0.51934%0.339SS..EExtended strand (participates in β ladder)trans-65.9140.6-179.627.9-34.6000111.3F126P38-F126 HydrophobicContact CB-CD1 4.08Å; P38-F126 HydrophobicContact CB-CE1 3.91Å
39V97.4Very high95.8Very high34 Ų3465.5 Ų65.521%0.20633%0.334CS..EExtended strand (participates in β ladder)trans-133.4149.3175.2-660000111.3T118 L125 Q127V39-T118 HydrophobicContact CG2-CG2 4.32Å; V39-L125 HydrophobicContact CG2-CB 3.74Å; V39-L125 PolarHBondContact N-O 3.25Å; V39-Q127 HydrophobicContact CB-CG 4.43Å; V39-Q127 HydrophobicContact CG1-CB 3.97Å; V39-Q127 HydrophobicContact CG1-CG 3.56Å; V39-Q127 HydrophobicContact CG2-CG 4.06Å
40A95.7Very high95.7Very high103 Ų10363.3 Ų63.385%0.85133%0.326SS*.SBendtrans-74.1-41-178.500000111.9
41D95Very high95.6Very high130 Ų13064.9 Ų64.970%0.69534%0.336SS*.  trans-145161.5-176.265.2-22.8000111.7
42S96Very high95.4Very high22 Ų2267.3 Ų67.315%0.15435%0.347CS..  trans-162.3147.4171.6-175.30000110.4F9 W44 T118F9-S42 WeakPolarHBondContact CD2-O 3.45Å; S42-W44 VanDerWaalsContact C-N 3.29Å; S42-W44 VanDerWaalsContact CB-O 3.24Å; S42-W44 WeakPolarHBondContact CB-O 3.49Å; S42-W44 PolarHBondContact OG-N 3.24Å; S42-W44 VanDerWaalsContact OG-N 3.15Å; S42-W44 PolarHBondContact OG-O 2.98Å; S42-T118 PolarHBondContact OG-OG1 3.37Å; S42-T118 VanDerWaalsContact OG-OG1 3.12Å
43K96Very high95.1Very high146 Ų14661.7 Ų61.764%0.63532%0.323SS*.SBendtrans-76.6-21.9170.9-63.4174.9-176167.70111.9P7P7-K43 HydrophobicContact CB-CB 3.8Å; P7-K43 VanDerWaalsContact CB-O 3.32Å; P7-K43 WeakPolarHBondContact CB-O 3.46Å; P7-K43 HydrophobicContact CG-CB 4.17Å
44W96.8Very high94.9Very high15 Ų1568.5 Ų68.56%0.05735%0.345CS..  trans-110.6142.4178.5-6791.1000110.2M1 V6 P7 K8 S42 V68 A71 V116 T118M1-W44 HydrophobicContact CE-CH2 3.46Å; M1-W44 VanDerWaalsContact CE-CH2 3.46Å; M1-W44 HydrophobicContact CE-CZ2 3.24Å; M1-W44 HydrophobicContact CE-CZ3 4.36Å; V6-W44 VanDerWaalsContact O-CH2 3.25Å; V6-W44 WeakPolarHBondContact O-CH2 3.42Å; P7-W44 VanDerWaalsContact CA-CE2 3.45Å; P7-W44 HydrophobicContact CB-CD2 4.03Å; P7-W44 HydrophobicContact CB-CG 4.26Å; P7-W44 HydrophobicContact CB-CZ2 4.05Å; P7-W44 HydrophobicContact CG-CZ2 4.07Å; K8-W44 HydrophobicContact CB-CZ3 4.43Å; S42-W44 VanDerWaalsContact C-N 3.29Å; S42-W44 VanDerWaalsContact CB-O 3.24Å; S42-W44 WeakPolarHBondContact CB-O 3.49Å; S42-W44 PolarHBondContact OG-N 3.24Å; S42-W44 VanDerWaalsContact OG-N 3.15Å; S42-W44 PolarHBondContact OG-O 2.98Å; W44-V68 HydrophobicContact CE3-CG2 4.15Å; W44-A71 HydrophobicContact CH2-CB 3.59Å; W44-A71 HydrophobicContact CZ3-CB 4.1Å; W44-V116 WeakPolarHBondContact CB-O 3.24Å; W44-V116 HydrophobicContact CD2-CG1 4.07Å; W44-V116 HydrophobicContact CE3-CG1 4.34Å; W44-V116 HydrophobicContact CG-CB 4.44Å; W44-V116 HydrophobicContact CG-CG1 4.41Å; W44-T118 VanDerWaalsContact O-CB 3.28Å; W44-T118 WeakPolarHBondContact O-CB 2.96Å
45A97.1Very high94.7Very high1 Ų164.4 Ų64.41%0.00834%0.338CS..BIsolated β-bridgetrans-158.9122.4172.100000110.9K8 F9 L10 T67 T118 N120 L125K8-A45 PolarHBondContact O-N 3.47Å; F9-A45 HydrophobicContact CB-CB 4.33Å; F9-A45 HydrophobicContact CD1-CB 4.03Å; F9-A45 HydrophobicContact CD2-CB 3.32Å; F9-A45 HydrophobicContact CE1-CB 4.13Å; F9-A45 HydrophobicContact CE2-CB 3.45Å; F9-A45 VanDerWaalsContact CE2-CB 3.45Å; F9-A45 HydrophobicContact CG-CB 3.64Å; F9-A45 HydrophobicContact CZ-CB 3.86Å; L10-A45 PolarHBondContact N-O 3.39Å; A45-T67 WeakPolarHBondContact O-CG2 3.24Å; A45-T118 WeakPolarHBondContact CA-O 3.28Å; A45-N120 HydrophobicContact CB-CB 3.96Å; A45-L125 HydrophobicContact CB-CD2 4.35Å
46A97.3Very high94.4Very high1 Ų164.4 Ų64.41%0.00835%0.345CS..EExtended strand (participates in β ladder)trans-105.8133.8171.600000110.7Y64 T118 V119 N120A46-Y64 HydrophobicContact CB-CD1 3.51Å; A46-Y64 HydrophobicContact CB-CE1 3.55Å; A46-Y64 HydrophobicContact CB-CG 4.46Å; A46-T118 PolarHBondContact N-O 2.98Å; A46-V119 CarbonylContact O-C 3.52Å; A46-V119 VanDerWaalsContact O-CA 3.29Å; A46-V119 WeakPolarHBondContact O-CA 3.42Å; A46-N120 PolarHBondContact O-N 3.02Å
47P97.1Very high94.2Very high2 Ų266.8 Ų66.81%0.01336%0.361CS..EExtended strand (participates in β ladder)trans-69.8148.9176.130.2-32.6000110.3L10 R13 D63L10-P47 HydrophobicContact CB-CG 4.46Å; R13-P47 HydrophobicContact CG-CB 4.01Å; R13-P47 HydrophobicContact CG-CG 4.44Å; P47-D63 HydrophobicContact CG-CB 4.21Å; P47-D63 PolarHBondContact O-N 2.7Å
48I96.2Very high93.9Very high6 Ų662.4 Ų62.43%0.03134%0.341CS..EExtended strand (participates in β ladder)trans-80152.3172.160.7165.2000112.1V23 W36 L60 C61 V119 N120 T121V23-I48 HydrophobicContact CG1-CD1 3.93Å; W36-I48 HydrophobicContact CH2-CG2 3.85Å; I48-L60 HydrophobicContact CD1-CD1 4.37Å; I48-L60 HydrophobicContact CD1-CD2 4.13Å; I48-C61 CarbonylContact C-O 3.52Å; I48-C61 WeakPolarHBondContact CA-O 3.48Å; I48-V119 HydrophobicContact CG2-CB 4Å; I48-V119 HydrophobicContact CG2-CG2 4.37Å; I48-N120 PolarHBondContact N-O 3.48Å; I48-T121 HydrophobicContact CD1-CG2 3.95Å; I48-T121 HydrophobicContact CG1-CG2 4.3Å; I48-T121 HydrophobicContact CG2-CG2 3.85Å
49V94.6Very high93.7Very high51 Ų5163 Ų6331%0.30933%0.333SS..EExtended strand (participates in β ladder)trans-126.6105.4174.1-178.60000107.5V51 C61 D63V49-V51 PolarHBondContact O-N 3.02Å; V49-C61 PolarHBondContact N-O 3.11Å; V49-C61 PolarHBondContact O-N 3.3Å; V49-D63 HydrophobicContact CG2-CB 3.94Å
50P93.9Very high93.5Very high35 Ų3561.9 Ų61.923%0.22733%0.326CS..EExtended strand (participates in β ladder)trans-66.8126.6172.1-19.733000110.8V15 L19 V23 V58 L60V15-P50 HydrophobicContact CG1-CG 4.4Å; V15-P50 HydrophobicContact CG2-CG 4.33Å; L19-P50 HydrophobicContact CD1-CB 4.4Å; V23-P50 HydrophobicContact CG2-CB 3.79Å; V23-P50 HydrophobicContact CG2-CG 3.59Å; P50-V58 HydrophobicContact CB-CG1 3.85Å; P50-L60 HydrophobicContact CB-CD2 4.13Å; P50-L60 HydrophobicContact CG-CD2 4.13Å
51V92.5Very high93.3Very high51 Ų5158.1 Ų58.131%0.30929%0.293SS..EExtended strand (participates in β ladder)trans-112.8121.9173.5-178.40000108.4V49 V58 R59V49-V51 PolarHBondContact O-N 3.02Å; V51-V58 WeakPolarHBondContact O-CA 3.38Å; V51-R59 PolarHBondContact N-O 3.21Å; V51-R59 PolarHBondContact O-N 2.87Å
52L92.5Very high93.2Very high101 Ų10152.3 Ų52.353%0.52926%0.263SS..EExtended strand (participates in β ladder)trans-80.8120.2176.9-173.566.5000109.6L19 V58L19-L52 HydrophobicContact CD2-CD1 4.49Å; L52-V58 HydrophobicContact CD1-CG2 4.17Å
53N89.1Confident93.2Very high46 Ų4652.3 Ų52.325%0.24626%0.262CS..  trans-79159.7173.2-65.7-34.2000110.6N55 G56 T57N53-N55 WeakPolarHBondContact CB-OD1 3.43Å; N53-N55 PolarHBondContact O-N 3.26Å; N53-G56 PolarHBondContact O-N 3.21Å; N53-T57 WeakPolarHBondContact CB-O 3.48Å; N53-T57 PolarHBondContact N-O 2.84Å; N53-T57 PolarHBondContact ND2-OG1 3Å
54R89.1Confident93.2Very high267 Ų26745.4 Ų45.4100%1.00823%0.232SC*.THydrogen-bonded Turntrans-60.3-32.6179.6-67.8-176.9-177.9167.30.8113.4G56R54-G56 PolarHBondContact O-N 2.68Å
55N88.7Confident93Very high121 Ų12153.9 Ų53.965%0.64726%0.264SS*.THydrogen-bonded Turntrans-75.83.2175.966-4.4000113.4N53 T57N53-N55 WeakPolarHBondContact CB-OD1 3.43Å; N53-N55 PolarHBondContact O-N 3.26Å; N55-T57 VanDerWaalsContact C-N 3.32Å; N55-T57 PolarHBondContact O-N 3.19Å; N55-T57 PolarHBondContact OD1-N 3.18Å; N55-T57 VanDerWaalsContact OD1-N 3.11Å; N55-T57 PolarHBondContact OD1-OG1 3.16Å
56G87.7Confident92.8Very high26 Ų2656.3 Ų56.327%0.26828%0.284SS..SBendtrans83.6-2.2178.900000115K22 N53 R54K22-G56 PolarHBondContact NZ-O 3.35Å; N53-G56 PolarHBondContact O-N 3.21Å; R54-G56 PolarHBondContact O-N 2.68Å
57T90.3Very high92.6Very high66 Ų6656.3 Ų56.341%0.40528%0.283SS..  trans-75.9159.5171.971.30000110.8N53 N55N53-T57 WeakPolarHBondContact CB-O 3.48Å; N53-T57 PolarHBondContact N-O 2.84Å; N53-T57 PolarHBondContact ND2-OG1 3Å; N55-T57 VanDerWaalsContact C-N 3.32Å; N55-T57 PolarHBondContact O-N 3.19Å; N55-T57 PolarHBondContact OD1-N 3.18Å; N55-T57 VanDerWaalsContact OD1-N 3.11Å; N55-T57 PolarHBondContact OD1-OG1 3.16Å
58V92.3Very high92.5Very high6 Ų656.3 Ų56.34%0.03628%0.283CS..EExtended strand (participates in β ladder)trans-107.5131.6176.1169.10000108.4L19 K22 V23 E26 P50 V51 L52 L60L19-V58 HydrophobicContact CD2-CG2 4.11Å; K22-V58 HydrophobicContact CB-CB 4.2Å; K22-V58 HydrophobicContact CB-CG2 3.64Å; K22-V58 HydrophobicContact CD-CG2 3.91Å; K22-V58 HydrophobicContact CG-CG2 4.44Å; V23-V58 HydrophobicContact CG2-CG1 4.15Å; E26-V58 WeakPolarHBondContact CG-O 3.41Å; P50-V58 HydrophobicContact CB-CG1 3.85Å; V51-V58 WeakPolarHBondContact O-CA 3.38Å; L52-V58 HydrophobicContact CD1-CG2 4.17Å; V58-L60 HydrophobicContact CG1-CD2 3.91Å
59R91.7Very high92.4Very high92 Ų9257.2 Ų57.235%0.34729%0.288SS..EExtended strand (participates in β ladder)trans-103.9129.8166.7-177.1174.363.3-160.3-3.7108.9V51V51-R59 PolarHBondContact N-O 3.21Å; V51-R59 PolarHBondContact O-N 2.87Å
60L93.1Very high92.3Very high12 Ų1258 Ų586%0.06329%0.294CS..EExtended strand (participates in β ladder)trans-88.6122.6175-61.4-179.7000110.3V23 E26 I27 L30 W36 I48 P50 V58V23-L60 HydrophobicContact CB-CD2 4.49Å; V23-L60 HydrophobicContact CG1-CD1 4.44Å; V23-L60 HydrophobicContact CG1-CD2 4.08Å; V23-L60 HydrophobicContact CG2-CD2 4.07Å; E26-L60 HydrophobicContact CB-CD1 4.11Å; E26-L60 HydrophobicContact CB-CG 4.24Å; E26-L60 HydrophobicContact CG-CB 4.49Å; E26-L60 HydrophobicContact CG-CD1 3.88Å; E26-L60 HydrophobicContact CG-CG 3.71Å; I27-L60 HydrophobicContact CG1-CD1 3.63Å; L30-L60 HydrophobicContact CD1-CB 4.35Å; L30-L60 HydrophobicContact CD1-CD1 4.12Å; W36-L60 HydrophobicContact CH2-CB 3.9Å; W36-L60 HydrophobicContact CH2-CD1 3.68Å; W36-L60 HydrophobicContact CH2-CG 4.43Å; W36-L60 HydrophobicContact CZ2-CB 4.31Å; W36-L60 HydrophobicContact CZ3-CD1 3.93Å; I48-L60 HydrophobicContact CD1-CD1 4.37Å; I48-L60 HydrophobicContact CD1-CD2 4.13Å; P50-L60 HydrophobicContact CB-CD2 4.13Å; P50-L60 HydrophobicContact CG-CD2 4.13Å; V58-L60 HydrophobicContact CG1-CD2 3.91Å
61C92.4Very high92.3Very high23 Ų2356.7 Ų56.716%0.15529%0.287CS..EExtended strand (participates in β ladder)trans-111.7142.4171.6-61.90000109.6I48 V49 F133I48-C61 CarbonylContact C-O 3.52Å; I48-C61 WeakPolarHBondContact CA-O 3.48Å; V49-C61 PolarHBondContact N-O 3.11Å; V49-C61 PolarHBondContact O-N 3.3Å; C61-F133 HydrophobicContact CB-CB 4.32Å
62A93.9Very high92.2Very high9 Ų955.5 Ų55.57%0.07428%0.279CS..EExtended strand (participates in β ladder)trans-91.7134.5175.100000110.5Y64 V119 F133A62-Y64 HydrophobicContact CB-CD2 3.92Å; A62-Y64 HydrophobicContact CB-CE1 3.99Å; A62-Y64 HydrophobicContact CB-CE2 3.31Å; A62-Y64 HydrophobicContact CB-CG 4.5Å; A62-Y64 WeakPolarHBondContact CB-OH 3.23Å; A62-Y64 PolarHBondContact O-N 2.97Å; A62-Y64 VanDerWaalsContact O-N 3.15Å; A62-V119 HydrophobicContact CB-CG1 3.62Å; A62-F133 PolarHBondContact N-O 3.47Å
63D94.9Very high91.8Very high22 Ų2253.3 Ų53.312%0.11828%0.276CS..  trans-87.281.1177.8-168.2-1.8000111.1R13 P47 V49 R65R13-D63 IonicContact CZ-OD2 3.24Å; R13-D63 VanDerWaalsContact CZ-OD2 3.24Å; R13-D63 IonicContact NH1-OD2 2.95Å; R13-D63 PolarHBondContact NH1-OD2 2.72Å; R13-D63 IonicContact NH2-OD2 2.72Å; R13-D63 PolarHBondContact NH2-OD2 2.95Å; P47-D63 HydrophobicContact CG-CB 4.21Å; P47-D63 PolarHBondContact O-N 2.7Å; V49-D63 HydrophobicContact CG2-CB 3.94Å; D63-R65 PolarHBondContact O-N 2.93Å; D63-R65 WeakPolarHBondContact OD1-CB 3.15Å; D63-R65 PolarHBondContact OD1-N 3.44Å
64Y95.3Very high91Very high1 Ų155.1 Ų55.10%0.00429%0.292CS..THydrogen-bonded Turntrans-78.11177.9-65.5-58000114.3A46 A62 A66 T67 V68 N69 L117 P132 L135A46-Y64 HydrophobicContact CB-CD1 3.51Å; A46-Y64 HydrophobicContact CB-CE1 3.55Å; A46-Y64 HydrophobicContact CB-CG 4.46Å; A62-Y64 HydrophobicContact CB-CD2 3.92Å; A62-Y64 HydrophobicContact CB-CE1 3.99Å; A62-Y64 HydrophobicContact CB-CE2 3.31Å; A62-Y64 HydrophobicContact CB-CG 4.5Å; A62-Y64 WeakPolarHBondContact CB-OH 3.23Å; A62-Y64 PolarHBondContact O-N 2.97Å; A62-Y64 VanDerWaalsContact O-N 3.15Å; Y64-A66 VanDerWaalsContact C-N 3.32Å; Y64-A66 PolarHBondContact O-N 3.15Å; Y64-T67 WeakPolarHBondContact CA-OG1 3.25Å; Y64-T67 PolarHBondContact O-N 2.79Å; Y64-V68 HydrophobicContact CD1-CB 3.71Å; Y64-V68 HydrophobicContact CD1-CG2 3.48Å; Y64-V68 VanDerWaalsContact CD1-CG2 3.48Å; Y64-V68 HydrophobicContact CE1-CG2 3.97Å; Y64-V68 HydrophobicContact CG-CB 4.14Å; Y64-V68 HydrophobicContact CG-CG2 4.39Å; Y64-V68 PolarHBondContact O-N 2.93Å; Y64-N69 VanDerWaalsContact O-CB 3.23Å; Y64-N69 WeakPolarHBondContact O-CB 3.38Å; Y64-N69 PolarHBondContact O-N 3.04Å; Y64-L117 HydrophobicContact CD1-CD2 4.41Å; Y64-L117 HydrophobicContact CE1-CB 4.45Å; Y64-L117 HydrophobicContact CE1-CD2 3.9Å; Y64-L117 HydrophobicContact CE2-CD2 4.11Å; Y64-L117 PolarHBondContact OH-O 2.84Å; Y64-P132 HydrophobicContact CE2-CB 3.78Å; Y64-P132 HydrophobicContact CE2-CG 3.44Å; Y64-P132 VanDerWaalsContact CE2-CG 3.44Å; Y64-P132 WeakPolarHBondContact OH-CG 3.24Å; Y64-L135 HydrophobicContact CD2-CB 4.12Å; Y64-L135 HydrophobicContact CE2-CB 4.4Å
65R93.2Very high90Very high193 Ų19344.5 Ų44.573%0.72826%0.255SS*.THydrogen-bonded Turntrans-61.3-38.2-170-161.6-173.3-49.3179.83.2113.2D63 P70D63-R65 PolarHBondContact O-N 2.93Å; D63-R65 WeakPolarHBondContact OD1-CB 3.15Å; D63-R65 PolarHBondContact OD1-N 3.44Å; R65-P70 VanDerWaalsContact O-CD 3.27Å; R65-P70 WeakPolarHBondContact O-CD 3.49Å; R65-P70 VanDerWaalsContact O-CG 3.31Å; R65-P70 WeakPolarHBondContact O-CG 3.32Å
66A92.3Very high88.9Confident52 Ų5244.5 Ų44.543%0.4326%0.259SS..THydrogen-bonded Turntrans-98.6-13.8-178.800000113.8K8 L10 Y64K8-A66 WeakPolarHBondContact CD-O 3.39Å; K8-A66 PolarHBondContact NZ-O 3.35Å; L10-A66 HydrophobicContact CD1-CB 4.01Å; Y64-A66 VanDerWaalsContact C-N 3.32Å; Y64-A66 PolarHBondContact O-N 3.15Å
67T94.2Very high88Confident1 Ų145.4 Ų45.41%0.00626%0.256CS..THydrogen-bonded Turntrans-106.5-84.4-173.751.40000111.2K8 L10 A45 Y64 P70K8-T67 HydrophobicContact CB-CG2 3.94Å; L10-T67 HydrophobicContact CB-CG2 4.29Å; L10-T67 HydrophobicContact CD1-CG2 3.5Å; L10-T67 VanDerWaalsContact CD1-CG2 3.5Å; L10-T67 HydrophobicContact CG-CG2 3.55Å; A45-T67 WeakPolarHBondContact O-CG2 3.24Å; Y64-T67 WeakPolarHBondContact CA-OG1 3.25Å; Y64-T67 PolarHBondContact O-N 2.79Å; T67-P70 WeakPolarHBondContact O-CD 3.47Å
68V94.9Very high87Confident2 Ų247 Ų471%0.01227%0.267CS..Hα-helixtrans-81.3-39.6-168.4178.10000111.8W44 Y64 A71 V72 V116 L117 L135W44-V68 HydrophobicContact CE3-CG2 4.15Å; Y64-V68 HydrophobicContact CD1-CB 3.71Å; Y64-V68 HydrophobicContact CD1-CG2 3.48Å; Y64-V68 VanDerWaalsContact CD1-CG2 3.48Å; Y64-V68 HydrophobicContact CE1-CG2 3.97Å; Y64-V68 HydrophobicContact CG-CB 4.14Å; Y64-V68 HydrophobicContact CG-CG2 4.39Å; Y64-V68 PolarHBondContact O-N 2.93Å; V68-A71 WeakPolarHBondContact O-CA 3.48Å; V68-A71 WeakPolarHBondContact O-CB 3.45Å; V68-A71 PolarHBondContact O-N 3.05Å; V68-V72 HydrophobicContact CG1-CG2 3.53Å; V68-V72 WeakPolarHBondContact O-CG2 2.88Å; V68-V72 PolarHBondContact O-N 2.81Å; V68-V116 HydrophobicContact CB-CG1 4.36Å; V68-V116 HydrophobicContact CG1-CG1 3.75Å; V68-V116 HydrophobicContact CG2-CG1 3.8Å; V68-V116 WeakPolarHBondContact CG2-O 3.49Å; V68-L117 HydrophobicContact CG1-CD2 4.01Å; V68-L135 HydrophobicContact CG1-CD1 3.8Å
69N94.1Very high86.1Confident25 Ų2550.9 Ų50.913%0.13429%0.288CS..Hα-helixtrans-59.6-41.1-175.9-72.7-19.4000112.9Y64 A71 G134 K136Y64-N69 VanDerWaalsContact O-CB 3.23Å; Y64-N69 WeakPolarHBondContact O-CB 3.38Å; Y64-N69 PolarHBondContact O-N 3.04Å; N69-A71 PolarHBondContact O-N 3.27Å; N69-G134 PolarHBondContact ND2-O 3.38Å; N69-K136 HydrophobicContact CB-CB 4.28Å; N69-K136 HydrophobicContact CB-CD 3.99Å; N69-K136 HydrophobicContact CB-CG 4.11Å; N69-K136 VanDerWaalsContact O-CD 3.25Å; N69-K136 WeakPolarHBondContact O-CD 3.46Å; N69-K136 WeakPolarHBondContact O-CE 3.48Å; N69-K136 PolarHBondContact O-NZ 3.03Å; N69-K136 WeakPolarHBondContact OD1-CB 2.81Å; N69-K136 PolarHBondContact OD1-N 2.88Å
70P93.2Very high85Confident67 Ų6749.4 Ų49.444%0.43529%0.286SS..Hα-helixtrans-65.8-24.9173.4-24.236.1000114L2 R65 T67L2-P70 WeakPolarHBondContact CD1-O 3.25Å; R65-P70 VanDerWaalsContact O-CD 3.27Å; R65-P70 WeakPolarHBondContact O-CD 3.49Å; R65-P70 VanDerWaalsContact O-CG 3.31Å; R65-P70 WeakPolarHBondContact O-CG 3.32Å; T67-P70 WeakPolarHBondContact O-CD 3.47Å
71A92.8Very high84Confident8 Ų852.3 Ų52.37%0.06630%0.304CS..Hα-helixtrans-93.8-13.3-172.400000114.5M1 L2 A5 W44 V68 N69M1-A71 HydrophobicContact CE-CB 3.63Å; M1-A71 HydrophobicContact SD-CB 4.46Å; L2-A71 PolarHBondContact N-O 2.86Å; A5-A71 HydrophobicContact CB-CB 3.84Å; W44-A71 HydrophobicContact CH2-CB 3.59Å; W44-A71 HydrophobicContact CZ3-CB 4.1Å; V68-A71 WeakPolarHBondContact O-CA 3.48Å; V68-A71 WeakPolarHBondContact O-CB 3.45Å; V68-A71 PolarHBondContact O-N 3.05Å; N69-A71 PolarHBondContact O-N 3.27Å
72V90Very high83Confident26 Ų2655.5 Ų55.516%0.15832%0.316CS..SBendtrans-98.3142.4179.7177.80000109.6M1 V68 K136 A137M1-V72 HydrophobicContact SD-CG2 3.55Å; M1-V72 VanDerWaalsContact SD-CG2 3.55Å; V68-V72 HydrophobicContact CG1-CG2 3.53Å; V68-V72 WeakPolarHBondContact O-CG2 2.88Å; V68-V72 PolarHBondContact O-N 2.81Å; V72-K136 WeakPolarHBondContact O-CE 3.4Å; V72-K136 PolarHBondContact O-NZ 3.32Å; V72-A137 HydrophobicContact CG1-CB 3.94Å
73A84.5Confident82Confident54 Ų5460 Ų6045%0.44634%0.338SS..  trans-64.4143.4171.200000110.1L2 D75L2-A73 HydrophobicContact CD2-CB 4.16Å; A73-D75 PolarHBondContact O-N 3.15Å
74S72.8Confident81Confident84 Ų8463.5 Ų63.559%0.58735%0.354SS*.  trans-68.5115.7171.247.20000109.3V76S74-V76 PolarHBondContact O-N 2.67Å; S74-V76 VanDerWaalsContact O-N 3.13Å
75D68Low80Confident45 Ų4564 Ų6424%0.24136%0.358CS..  trans-77.892.7166.1-169.512000108.1A73 F77 I141 R144A73-D75 PolarHBondContact O-N 3.15Å; D75-F77 PolarHBondContact O-N 3.35Å; D75-I141 HydrophobicContact CB-CG1 4.41Å; D75-I141 WeakPolarHBondContact OD2-CG1 3.28Å; D75-I141 PolarHBondContact OD2-N 3.33Å; D75-R144 IonicContact OD1-CZ 3.83Å; D75-R144 IonicContact OD1-NH2 2.73Å; D75-R144 PolarHBondContact OD1-NH2 2.66Å; D75-R144 IonicContact OD2-NE 3.7Å; D75-R144 IonicContact OD2-NH2 3.59Å
76V65.2Low78.9Confident120 Ų12057.5 Ų57.573%0.72734%0.338SS*.  trans-86.792172.9-175.60000106.9S74S74-V76 PolarHBondContact O-N 2.67Å; S74-V76 VanDerWaalsContact O-N 3.13Å
77F69.2Low78.1Confident45 Ų4558.3 Ų58.320%0.19735%0.345CS..PPolyproline II helixtrans-88.6130.6168.9-167.8-82.6000109.1D75 L79 H143 R144 I147D75-F77 PolarHBondContact O-N 3.35Å; F77-L79 PolarHBondContact O-N 2.92Å; F77-L79 VanDerWaalsContact O-N 3.11Å; F77-H143 AromaticContact CD1-CD2 3.13Å; F77-H143 WeakPolarHBondContact CD1-CD2 3.42Å; F77-H143 AromaticContact CD1-NE2 3.68Å; F77-H143 AromaticContact CE1-CD2 3.28Å; F77-H143 WeakPolarHBondContact CE1-CD2 3.39Å; F77-H143 AromaticContact CE1-NE2 3.54Å; F77-R144 HydrophobicContact CD2-CB 3.91Å; F77-R144 HydrophobicContact CD2-CG 4.17Å; F77-R144 HydrophobicContact CE2-CB 4.06Å; F77-R144 HydrophobicContact CE2-CG 4.02Å; F77-I147 HydrophobicContact CD1-CD1 4.5Å; F77-I147 HydrophobicContact CE1-CD1 3.4Å; F77-I147 HydrophobicContact CZ-CD1 3.61Å
78P70.1Confident76.9Confident100 Ų10060.6 Ų60.665%0.64936%0.359SS*.PPolyproline II helixtrans-63.2116.1178.926.4-33.6000109.7
79L71.6Confident75.8Confident88 Ų8863.3 Ų63.346%0.46137%0.373SS..PPolyproline II helixtrans-82.5141.3170.4-62179.4000108.5F77 T81 P160 L163F77-L79 PolarHBondContact O-N 2.92Å; F77-L79 VanDerWaalsContact O-N 3.11Å; L79-T81 PolarHBondContact O-N 3.07Å; L79-P160 HydrophobicContact CD2-CG 4.23Å; L79-L163 HydrophobicContact CB-CD1 4.04Å; L79-L163 HydrophobicContact CD1-CD1 4.09Å
80L68.5Low74.7Confident61 Ų6166 Ų6632%0.31940%0.398SS..PPolyproline II helixtrans-55.1134.6169-67170000109.2E84L80-E84 WeakPolarHBondContact CA-OE2 3.27Å; L80-E84 HydrophobicContact CB-CB 4.34Å; L80-E84 HydrophobicContact CD2-CB 4.12Å
81T73.7Confident73.7Confident72 Ų7266.7 Ų66.744%0.44242%0.418SS..PPolyproline II helixtrans-64162168.867.60000109.9L79 D83 E84 A85L79-T81 PolarHBondContact O-N 3.07Å; T81-D83 PolarHBondContact O-N 3.02Å; T81-E84 PolarHBondContact N-OE2 3.49Å; T81-E84 PolarHBondContact O-N 3.12Å; T81-E84 WeakPolarHBondContact OG1-CB 3.27Å; T81-E84 VanDerWaalsContact OG1-CD 3.31Å; T81-E84 WeakPolarHBondContact OG1-CG 3.45Å; T81-E84 PolarHBondContact OG1-N 3.39Å; T81-E84 PolarHBondContact OG1-OE2 3Å; T81-A85 VanDerWaalsContact O-CB 3.28Å; T81-A85 WeakPolarHBondContact O-CB 3.38Å; T81-A85 PolarHBondContact O-N 2.74Å
82F70.3Confident72.6Confident91 Ų9167.7 Ų67.740%0.39943%0.429SS..Hα-helixtrans-58.6-38.8176.9-178.7-101.9000111.9A85 L86F82-A85 WeakPolarHBondContact O-CB 3.3Å; F82-A85 PolarHBondContact O-N 3.21Å; F82-L86 HydrophobicContact CD1-CD1 3.93Å; F82-L86 HydrophobicContact CD1-CG 4.31Å; F82-L86 HydrophobicContact CE1-CD1 3.24Å; F82-L86 HydrophobicContact CE1-CG 3.9Å; F82-L86 HydrophobicContact CE2-CD1 4.48Å; F82-L86 HydrophobicContact CE2-CG 4.4Å; F82-L86 HydrophobicContact CZ-CD1 3.58Å; F82-L86 HydrophobicContact CZ-CD2 4.26Å; F82-L86 HydrophobicContact CZ-CG 3.95Å; F82-L86 WeakPolarHBondContact O-CG 3.46Å; F82-L86 PolarHBondContact O-N 3.49Å
83D73.9Confident71.6Confident102 Ų10274.7 Ų74.755%0.54546%0.457SS..Hα-helixtrans-71.3-41.9179.4-61.6-39000112T81 A85 L86 A87T81-D83 PolarHBondContact O-N 3.02Å; D83-A85 VanDerWaalsContact C-N 3.27Å; D83-A85 PolarHBondContact O-N 2.95Å; D83-L86 PolarHBondContact O-N 3.31Å; D83-A87 VanDerWaalsContact O-CB 3.29Å; D83-A87 WeakPolarHBondContact O-CB 3.32Å; D83-A87 PolarHBondContact O-N 2.85Å
84E74.2Confident70.7Confident96 Ų9676.4 Ų76.445%0.44947%0.465SS..Hα-helixtrans-61.1-39.4172.6-72.6166.8169.100111.4L80 T81 T88L80-E84 WeakPolarHBondContact CA-OE2 3.27Å; L80-E84 HydrophobicContact CB-CB 4.34Å; L80-E84 HydrophobicContact CD2-CB 4.12Å; T81-E84 PolarHBondContact N-OE2 3.49Å; T81-E84 PolarHBondContact O-N 3.12Å; T81-E84 WeakPolarHBondContact OG1-CB 3.27Å; T81-E84 VanDerWaalsContact OG1-CD 3.31Å; T81-E84 WeakPolarHBondContact OG1-CG 3.45Å; T81-E84 PolarHBondContact OG1-N 3.39Å; T81-E84 PolarHBondContact OG1-OE2 3Å; E84-T88 WeakPolarHBondContact O-CG2 3.5Å; E84-T88 PolarHBondContact O-N 2.73Å; E84-T88 VanDerWaalsContact O-N 3.14Å; E84-T88 PolarHBondContact O-OG1 3.37Å
85A73Confident70.5Confident11 Ų1174.4 Ų74.49%0.09145%0.446CS..Hα-helixtrans-61.4-56.1172.100000109.9T81 F82 D83 A87 T88 L89 R159T81-A85 VanDerWaalsContact O-CB 3.28Å; T81-A85 WeakPolarHBondContact O-CB 3.38Å; T81-A85 PolarHBondContact O-N 2.74Å; F82-A85 WeakPolarHBondContact O-CB 3.3Å; F82-A85 PolarHBondContact O-N 3.21Å; D83-A85 VanDerWaalsContact C-N 3.27Å; D83-A85 PolarHBondContact O-N 2.95Å; A85-A87 VanDerWaalsContact C-N 3.32Å; A85-A87 PolarHBondContact O-N 3.06Å; A85-T88 PolarHBondContact O-N 2.9Å; A85-T88 VanDerWaalsContact O-N 3.07Å; A85-T88 PolarHBondContact O-OG1 3.22Å; A85-L89 PolarHBondContact O-N 3.35Å; A85-R159 VanDerWaalsContact C-CZ 3.42Å; A85-R159 VanDerWaalsContact C-NH1 3.28Å; A85-R159 PolarHBondContact O-NH1 3.45Å; A85-R159 VanDerWaalsContact O-NH1 3.07Å; A85-R159 PolarHBondContact O-NH2 3.37Å
86L71.3Confident70.5Confident58 Ų5876.5 Ų76.530%0.30446%0.461SS..Hα-helixtrans-59.2-41.2180-72.5-174.1000113.5F82 D83 T88 L89 A90F82-L86 HydrophobicContact CD1-CD1 3.93Å; F82-L86 HydrophobicContact CD1-CG 4.31Å; F82-L86 HydrophobicContact CE1-CD1 3.24Å; F82-L86 HydrophobicContact CE1-CG 3.9Å; F82-L86 HydrophobicContact CE2-CD1 4.48Å; F82-L86 HydrophobicContact CE2-CG 4.4Å; F82-L86 HydrophobicContact CZ-CD1 3.58Å; F82-L86 HydrophobicContact CZ-CD2 4.26Å; F82-L86 HydrophobicContact CZ-CG 3.95Å; F82-L86 WeakPolarHBondContact O-CG 3.46Å; F82-L86 PolarHBondContact O-N 3.49Å; D83-L86 PolarHBondContact O-N 3.31Å; L86-T88 PolarHBondContact O-N 3.39Å; L86-L89 HydrophobicContact CD2-CD1 4.46Å; L86-L89 WeakPolarHBondContact O-CA 3.45Å; L86-L89 WeakPolarHBondContact O-CB 3.3Å; L86-L89 PolarHBondContact O-N 3.17Å; L86-A90 PolarHBondContact O-N 3.42Å
87A75Confident70.7Confident69 Ų6974 Ų7457%0.5744%0.44SS*.Hα-helixtrans-58.3-36176.700000112.1D83 A85 L89 A90D83-A87 VanDerWaalsContact O-CB 3.29Å; D83-A87 WeakPolarHBondContact O-CB 3.32Å; D83-A87 PolarHBondContact O-N 2.85Å; A85-A87 VanDerWaalsContact C-N 3.32Å; A85-A87 PolarHBondContact O-N 3.06Å; A87-L89 VanDerWaalsContact C-N 3.26Å; A87-L89 PolarHBondContact O-N 2.76Å; A87-A90 VanDerWaalsContact O-CB 3.3Å; A87-A90 WeakPolarHBondContact O-CB 3.23Å; A87-A90 PolarHBondContact O-N 3.05Å
88T68.6Low70.9Confident49 Ų4976 Ų7630%0.30145%0.452SS..Hα-helixtrans-75.1-11176.154.50000114.5E84 A85 L86 R159E84-T88 WeakPolarHBondContact O-CG2 3.5Å; E84-T88 PolarHBondContact O-N 2.73Å; E84-T88 VanDerWaalsContact O-N 3.14Å; E84-T88 PolarHBondContact O-OG1 3.37Å; A85-T88 PolarHBondContact O-N 2.9Å; A85-T88 VanDerWaalsContact O-N 3.07Å; A85-T88 PolarHBondContact O-OG1 3.22Å; L86-T88 PolarHBondContact O-N 3.39Å; T88-R159 PolarHBondContact OG1-NH2 2.73Å
89L71.5Confident70.9Confident58 Ų5875.2 Ų75.230%0.30444%0.443SS..Hα-helixtrans-91.4-15.2168.5-61.3-176.5000113A85 L86 A87 G91 G92 F95 R159A85-L89 PolarHBondContact O-N 3.35Å; L86-L89 HydrophobicContact CD2-CD1 4.46Å; L86-L89 WeakPolarHBondContact O-CA 3.45Å; L86-L89 WeakPolarHBondContact O-CB 3.3Å; L86-L89 PolarHBondContact O-N 3.17Å; A87-L89 VanDerWaalsContact C-N 3.26Å; A87-L89 PolarHBondContact O-N 2.76Å; L89-G91 PolarHBondContact O-N 2.98Å; L89-G92 PolarHBondContact O-N 3.18Å; L89-F95 HydrophobicContact CB-CE1 3.68Å; L89-F95 HydrophobicContact CB-CZ 4.19Å; L89-F95 HydrophobicContact CD1-CD1 4.43Å; L89-F95 HydrophobicContact CD1-CE1 4.23Å; L89-F95 HydrophobicContact CD2-CD1 3.88Å; L89-F95 HydrophobicContact CD2-CE1 3.72Å; L89-F95 HydrophobicContact CG-CD1 4.49Å; L89-F95 HydrophobicContact CG-CE1 4.03Å; L89-R159 VanDerWaalsContact CG-NH1 3.26Å
90A71.2Confident71Confident81 Ų8172.6 Ų72.667%0.66943%0.429SS*.THydrogen-bonded Turntrans-57.9132-176.400000110.3L86 A87 G92L86-A90 PolarHBondContact O-N 3.42Å; A87-A90 VanDerWaalsContact O-CB 3.3Å; A87-A90 WeakPolarHBondContact O-CB 3.23Å; A87-A90 PolarHBondContact O-N 3.05Å; A90-G92 VanDerWaalsContact C-N 3.29Å; A90-G92 PolarHBondContact O-N 3.08Å
91G71.9Confident71Confident82 Ų8273.9 Ų73.985%0.84543%0.432SS*.THydrogen-bonded Turntrans85-10.6-174.800000115.2L89L89-G91 PolarHBondContact O-N 2.98Å
92G70.1Confident71Confident30 Ų3074.1 Ų74.131%0.30943%0.431SS..  trans-67.8135.2171.300000111.8L89 A90 F95L89-G92 PolarHBondContact O-N 3.18Å; A90-G92 VanDerWaalsContact C-N 3.29Å; A90-G92 PolarHBondContact O-N 3.08Å; G92-F95 WeakPolarHBondContact O-CE2 3.5Å; G92-F95 VanDerWaalsContact O-CZ 3.27Å; G92-F95 WeakPolarHBondContact O-CZ 3.43Å
93K68.2Low71.5Confident172 Ų17270.7 Ų70.775%0.74842%0.419SS*.SBendtrans-98.7-35.2177.9-66.3-176.2179.9179.10112.9T201 A202K93-T201 WeakPolarHBondContact O-CA 3.38Å; K93-A202 PolarHBondContact O-N 3.15Å
94C65.6Low71.9Confident90 Ų9068.4 Ų68.461%0.60840%0.403SS*.EExtended strand (participates in β ladder)trans-126.6137.2-178.5-58.10000108.7P199C94-P199 HydrophobicContact CB-CB 4.45Å
95F68.8Low72.4Confident42 Ų4265 Ų6518%0.18439%0.391CS..EExtended strand (participates in β ladder)trans-127.4140.8-179.6-57.1-83000108.9L89 G92 P199 C200 A202 I205L89-F95 HydrophobicContact CB-CE1 3.68Å; L89-F95 HydrophobicContact CB-CZ 4.19Å; L89-F95 HydrophobicContact CD1-CD1 4.43Å; L89-F95 HydrophobicContact CD1-CE1 4.23Å; L89-F95 HydrophobicContact CD2-CD1 3.88Å; L89-F95 HydrophobicContact CD2-CE1 3.72Å; L89-F95 HydrophobicContact CG-CD1 4.49Å; L89-F95 HydrophobicContact CG-CE1 4.03Å; G92-F95 WeakPolarHBondContact O-CE2 3.5Å; G92-F95 VanDerWaalsContact O-CZ 3.27Å; G92-F95 WeakPolarHBondContact O-CZ 3.43Å; F95-P199 CarbonylContact O-C 3.4Å; F95-P199 WeakPolarHBondContact O-CA 3.47Å; F95-P199 VanDerWaalsContact O-CB 3.29Å; F95-P199 WeakPolarHBondContact O-CB 3.48Å; F95-C200 PolarHBondContact N-O 2.82Å; F95-C200 PolarHBondContact O-N 3.29Å; F95-A202 HydrophobicContact CE2-CB 3.99Å; F95-I205 HydrophobicContact CB-CD1 4.07Å; F95-I205 HydrophobicContact CD2-CD1 3.21Å; F95-I205 HydrophobicContact CD2-CG1 4.48Å; F95-I205 HydrophobicContact CE2-CD1 3.74Å; F95-I205 HydrophobicContact CG-CD1 3.73Å
96T69.2Low72.8Confident90 Ų9066.4 Ų66.455%0.55240%0.396SS*.  trans-125.7145.5172.1-169.50000109.3L98T96-L98 HydrophobicContact CG2-CG 4.49Å
97K68.7Low73.5Confident66 Ų6665 Ų6529%0.28739%0.389SS..  trans-107.6117.4173.9-179-173.6173.8-161.50106.9D168 S171 E195K97-D168 IonicContact NZ-OD1 3.48Å; K97-S171 PolarHBondContact NZ-OG 3.41Å; K97-E195 IonicContact NZ-OE1 3.07Å; K97-E195 PolarHBondContact NZ-OE1 2.95Å
98L72.8Confident74.3Confident87 Ų8765.8 Ų65.846%0.45539%0.389SS..EExtended strand (participates in β ladder)trans-96.7114.1173.1-60.9177.7000107.6T96 L192T96-L98 HydrophobicContact CG2-CG 4.49Å; L98-L192 HydrophobicContact CB-CD2 4.42Å; L98-L192 HydrophobicContact CD1-CD2 4.39Å
99D71.9Confident75.4Confident85 Ų8564.3 Ų64.346%0.45538%0.38SS..EExtended strand (participates in β ladder)trans-92.3123.2171.1-164.921.2000109.8K101D99-K101 PolarHBondContact O-N 3.15Å
100L71.8Confident76.3Confident32 Ų3266.6 Ų66.617%0.16839%0.392CS..  trans-92.195.2177.2-67.6172000107.6D102 A103 F142 M146 L192L100-D102 PolarHBondContact O-N 3.11Å; L100-A103 HydrophobicContact CB-CB 3.55Å; L100-A103 HydrophobicContact CD1-CB 4.45Å; L100-A103 WeakPolarHBondContact O-CB 3.4Å; L100-A103 PolarHBondContact O-N 3.1Å; L100-A103 VanDerWaalsContact O-N 3.12Å; L100-F142 HydrophobicContact CD1-CZ 3.95Å; L100-M146 HydrophobicContact CD1-CE 3.19Å; L100-M146 HydrophobicContact CD1-SD 4.31Å; L100-L192 HydrophobicContact CD2-CD2 3.64Å; L100-L192 HydrophobicContact CD2-CG 4.44Å
101K69.9Low77.4Confident88 Ų8868 Ų6838%0.38339%0.385SS..THydrogen-bonded Turntrans-55.8130176.1178.5164.3173-172.40110.7D99 A103 Q106 L191 E193D99-K101 PolarHBondContact O-N 3.15Å; K101-A103 PolarHBondContact O-N 2.92Å; K101-A103 VanDerWaalsContact O-N 3.08Å; K101-Q106 PolarHBondContact O-NE2 3.45Å; K101-L191 HydrophobicContact CB-CD2 4.18Å; K101-L191 HydrophobicContact CD-CD2 3.81Å; K101-L191 HydrophobicContact CG-CD2 4.38Å; K101-E193 HydrophobicContact CB-CG 4.36Å; K101-E193 HydrophobicContact CD-CG 4.39Å; K101-E193 WeakPolarHBondContact CD-OE1 3.15Å; K101-E193 IonicContact NZ-OE1 3.61Å; K101-E193 PolarHBondContact NZ-OE1 2.72Å
102D73.8Confident78.4Confident78 Ų7867.5 Ų67.542%0.41737%0.373SS..THydrogen-bonded Turntrans4740.4-179.2-59.7-44.5000112.3L100 Y104 A105L100-D102 PolarHBondContact O-N 3.11Å; D102-Y104 PolarHBondContact O-N 3.46Å; D102-A105 HydrophobicContact CB-CB 4.16Å; D102-A105 WeakPolarHBondContact O-CA 3.38Å; D102-A105 VanDerWaalsContact O-CB 3.31Å; D102-A105 WeakPolarHBondContact O-CB 3.45Å; D102-A105 PolarHBondContact O-N 3.15Å
103A79.9Confident79.5Confident18 Ų1867.7 Ų67.715%0.14937%0.371CS..Hα-helixtrans-49-37.8-168.900000114.5L100 K101 Q106 F142L100-A103 HydrophobicContact CB-CB 3.55Å; L100-A103 HydrophobicContact CD1-CB 4.45Å; L100-A103 WeakPolarHBondContact O-CB 3.4Å; L100-A103 PolarHBondContact O-N 3.1Å; L100-A103 VanDerWaalsContact O-N 3.12Å; K101-A103 PolarHBondContact O-N 2.92Å; K101-A103 VanDerWaalsContact O-N 3.08Å; A103-Q106 WeakPolarHBondContact O-CB 3.28Å; A103-Q106 PolarHBondContact O-N 2.78Å; A103-F142 HydrophobicContact CB-CE1 4.19Å; A103-F142 HydrophobicContact CB-CE2 3.62Å; A103-F142 HydrophobicContact CB-CZ 3.38Å; A103-F142 WeakPolarHBondContact O-CE2 3.35Å
104Y83Confident80.8Confident55 Ų5559.5 Ų59.522%0.21634%0.336CS..Hα-helixtrans-63.3-40.8175.6-66.6-37.6000112.5D102 Q106 V107 F131 F133 A138 P139 F142D102-Y104 PolarHBondContact O-N 3.46Å; Y104-Q106 PolarHBondContact O-N 3.24Å; Y104-V107 PolarHBondContact O-N 3.31Å; Y104-F131 CarbonylContact C-O 3.54Å; Y104-F131 WeakPolarHBondContact CB-O 3.3Å; Y104-F131 HydrophobicContact CD1-CD2 4.39Å; Y104-F131 HydrophobicContact CG-CB 4.45Å; Y104-F131 VanDerWaalsContact O-CB 3.3Å; Y104-F131 WeakPolarHBondContact O-CB 3.37Å; Y104-F131 PolarHBondContact O-N 2.69Å; Y104-F133 AromaticContact CD2-CD1 3.87Å; Y104-F133 HydrophobicContact CD2-CD1 3.87Å; Y104-F133 AromaticContact CD2-CE1 3.73Å; Y104-F133 HydrophobicContact CD2-CE1 3.73Å; Y104-F133 HydrophobicContact CD2-CZ 4.42Å; Y104-F133 HydrophobicContact CE2-CD1 4.24Å; Y104-F133 HydrophobicContact CE2-CE1 4.22Å; Y104-A138 HydrophobicContact CE1-CB 4.27Å; Y104-P139 WeakPolarHBondContact OH-CG 3.13Å; Y104-F142 HydrophobicContact CD1-CB 4.01Å; Y104-F142 AromaticContact CD1-CD2 3.85Å; Y104-F142 HydrophobicContact CD1-CD2 3.85Å; Y104-F142 AromaticContact CD1-CG 3.93Å; Y104-F142 HydrophobicContact CD1-CG 3.93Å; Y104-F142 HydrophobicContact CE1-CB 3.62Å; Y104-F142 HydrophobicContact CE1-CD1 4.26Å; Y104-F142 HydrophobicContact CE1-CD2 4.16Å; Y104-F142 AromaticContact CE1-CG 3.74Å; Y104-F142 HydrophobicContact CE1-CG 3.74Å
105A83.3Confident82.2Confident24 Ų2458.9 Ų58.920%0.19832%0.324CS..Hα-helixtrans-63.2-14.717700000113.1I35 D102 R130I35-A105 HydrophobicContact CD1-CB 4.07Å; D102-A105 HydrophobicContact CB-CB 4.16Å; D102-A105 WeakPolarHBondContact O-CA 3.38Å; D102-A105 VanDerWaalsContact O-CB 3.31Å; D102-A105 WeakPolarHBondContact O-CB 3.45Å; D102-A105 PolarHBondContact O-N 3.15Å; A105-R130 VanDerWaalsContact O-CB 3.3Å; A105-R130 WeakPolarHBondContact O-CB 3.3Å; A105-R130 VanDerWaalsContact O-CD 3.29Å; A105-R130 WeakPolarHBondContact O-CD 2.88Å; A105-R130 WeakPolarHBondContact O-CG 3.42Å
106Q82.4Confident83.4Confident41 Ų4157.7 Ų57.719%0.19232%0.32CS..Hα-helixtrans-78.9-23.5174.7-50.7-173.716.800112.3K101 A103 Y104 P108 R130 L191K101-Q106 PolarHBondContact O-NE2 3.45Å; A103-Q106 WeakPolarHBondContact O-CB 3.28Å; A103-Q106 PolarHBondContact O-N 2.78Å; Y104-Q106 PolarHBondContact O-N 3.24Å; Q106-P108 WeakPolarHBondContact O-CD 3.42Å; Q106-R130 PolarHBondContact O-NH1 3.35Å; Q106-L191 PolarHBondContact NE2-O 3.23Å
107V86.2Confident84.7Confident27 Ų2753.7 Ų53.716%0.16430%0.295CS..SBendtrans-89.5116.3-177.2-177.20000110.5Y104 R130 F131 F142Y104-V107 PolarHBondContact O-N 3.31Å; V107-R130 CarbonylContact O-C 3.5Å; V107-R130 VanDerWaalsContact O-CA 3.24Å; V107-R130 WeakPolarHBondContact O-CA 3.41Å; V107-F131 HydrophobicContact CB-CB 4.43Å; V107-F131 HydrophobicContact CB-CD1 4.24Å; V107-F131 HydrophobicContact CB-CD2 4.37Å; V107-F131 HydrophobicContact CB-CG 4.11Å; V107-F131 HydrophobicContact CG1-CD1 3.95Å; V107-F131 HydrophobicContact CG1-CD2 4.33Å; V107-F131 HydrophobicContact CG1-CE1 3.99Å; V107-F131 HydrophobicContact CG1-CE2 4.31Å; V107-F131 HydrophobicContact CG1-CG 4.18Å; V107-F131 HydrophobicContact CG1-CZ 4.18Å; V107-F131 PolarHBondContact O-N 3.45Å; V107-F142 HydrophobicContact CG2-CD2 3.73Å; V107-F142 HydrophobicContact CG2-CE2 4.02Å
108P90.8Very high86.1Confident86 Ų8650.5 Ų50.556%0.55828%0.282SS*.BIsolated β-bridgetrans-68.9150.9175.430.3-33.2000112.3Q106Q106-P108 WeakPolarHBondContact O-CD 3.42Å
109V91.4Very high87.3Confident19 Ų1946.4 Ų46.412%0.11526%0.26CS..  trans-107.6139.1173.7-175.60000107.8A113 L117 K129 F131V109-A113 HydrophobicContact CG1-CB 3.29Å; V109-L117 HydrophobicContact CG1-CD1 3.96Å; V109-L117 HydrophobicContact CG2-CD1 4.17Å; V109-K129 PolarHBondContact N-O 3.37Å; V109-F131 HydrophobicContact CG2-CD1 3.52Å; V109-F131 HydrophobicContact CG2-CE1 3.99Å
110D91.9Very high88.5Confident106 Ų10642.6 Ų42.657%0.56724%0.24SC*.  trans-67.5165.8170.964.851000112.2A112 A113 S114D110-A112 VanDerWaalsContact C-N 3.31Å; D110-A112 PolarHBondContact O-N 3.43Å; D110-A112 PolarHBondContact OD1-N 3.29Å; D110-A113 PolarHBondContact O-N 3.28Å; D110-A113 VanDerWaalsContact OD1-CB 3.3Å; D110-A113 WeakPolarHBondContact OD1-CB 2.95Å; D110-A113 PolarHBondContact OD1-N 3.5Å; D110-S114 VanDerWaalsContact O-CB 3.28Å; D110-S114 WeakPolarHBondContact O-CB 3.15Å; D110-S114 PolarHBondContact O-N 3.12Å
111E93.4Very high89.7Confident111 Ų11141.1 Ų41.152%0.51923%0.232SC..Hα-helixtrans-64-36.4-173.5-16657.6-150.300112.9S114 E115 Q127 K129E111-S114 WeakPolarHBondContact O-CB 3.49Å; E111-S114 PolarHBondContact O-N 2.65Å; E111-E115 PolarHBondContact O-N 3.42Å; E111-Q127 PolarHBondContact OE1-OE1 2.98Å; E111-Q127 VanDerWaalsContact OE1-OE1 3.13Å; E111-K129 VanDerWaalsContact CD-NZ 3.32Å; E111-K129 IonicContact OE1-NZ 3.91Å; E111-K129 PolarHBondContact OE1-NZ 2.93Å; E111-K129 IonicContact OE2-NZ 2.79Å; E111-K129 PolarHBondContact OE2-NZ 3.15Å
112A92.9Very high90.8Very high71 Ų7141.8 Ų41.859%0.58724%0.237SC*.Hα-helixtrans-67.5-42.4-179.900000111.8D110 V116D110-A112 VanDerWaalsContact C-N 3.31Å; D110-A112 PolarHBondContact O-N 3.43Å; D110-A112 PolarHBondContact OD1-N 3.29Å; A112-V116 WeakPolarHBondContact O-CG2 3.19Å; A112-V116 PolarHBondContact O-N 2.84Å
113A93Very high91.8Very high34 Ų3444 Ų4428%0.28124%0.239SC..Hα-helixtrans-72.2-33.2174.900000111.7V109 D110 E115 V116 L117V109-A113 HydrophobicContact CG1-CB 3.29Å; D110-A113 PolarHBondContact O-N 3.28Å; D110-A113 VanDerWaalsContact OD1-CB 3.3Å; D110-A113 WeakPolarHBondContact OD1-CB 2.95Å; D110-A113 PolarHBondContact OD1-N 3.5Å; A113-E115 VanDerWaalsContact C-N 3.34Å; A113-E115 PolarHBondContact O-N 3.21Å; A113-V116 PolarHBondContact O-N 3.14Å; A113-L117 WeakPolarHBondContact O-CB 3.35Å; A113-L117 WeakPolarHBondContact O-CG 3.3Å; A113-L117 PolarHBondContact O-N 3.43Å
114S95.4Very high92.5Very high0 Ų044.7 Ų44.70%025%0.248CC..Hα-helixtrans-58.4-43.9173.7170.40000111.8D110 E111 V116 L117 T118 Q127 V128D110-S114 VanDerWaalsContact O-CB 3.28Å; D110-S114 WeakPolarHBondContact O-CB 3.15Å; D110-S114 PolarHBondContact O-N 3.12Å; E111-S114 WeakPolarHBondContact O-CB 3.49Å; E111-S114 PolarHBondContact O-N 2.65Å; S114-V116 PolarHBondContact O-N 3.33Å; S114-L117 PolarHBondContact O-N 2.95Å; S114-T118 PolarHBondContact O-N 3.05Å; S114-Q127 WeakPolarHBondContact OG-CB 3.48Å; S114-Q127 PolarHBondContact OG-OE1 3.25Å; S114-V128 WeakPolarHBondContact CA-O 3.5Å; S114-V128 WeakPolarHBondContact CB-O 3.31Å; S114-V128 PolarHBondContact OG-O 3.18Å
115E94.9Very high93.3Very high76 Ų7643.2 Ų43.236%0.35524%0.243SC..Hα-helixtrans-59.1-48.1174.9-171.3-172.2156.900111.3E111 A113 L117 T118E111-E115 PolarHBondContact O-N 3.42Å; A113-E115 VanDerWaalsContact C-N 3.34Å; A113-E115 PolarHBondContact O-N 3.21Å; E115-L117 VanDerWaalsContact C-N 3.27Å; E115-L117 PolarHBondContact O-N 3.28Å; E115-T118 WeakPolarHBondContact O-CB 3.41Å; E115-T118 PolarHBondContact O-N 2.79Å; E115-T118 PolarHBondContact O-OG1 3.41Å
116V95.9Very high94Very high18 Ų1842.8 Ų42.811%0.10924%0.237CC..Hα-helixtrans-63.1-34.3179.7175.20000112.1M1 W44 V68 A112 A113 S114 T118M1-V116 HydrophobicContact CE-CG1 3.72Å; M1-V116 HydrophobicContact CE-CG2 4.13Å; M1-V116 HydrophobicContact SD-CG1 3.97Å; M1-V116 HydrophobicContact SD-CG2 4.4Å; W44-V116 WeakPolarHBondContact CB-O 3.24Å; W44-V116 HydrophobicContact CD2-CG1 4.07Å; W44-V116 HydrophobicContact CE3-CG1 4.34Å; W44-V116 HydrophobicContact CG-CB 4.44Å; W44-V116 HydrophobicContact CG-CG1 4.41Å; V68-V116 HydrophobicContact CB-CG1 4.36Å; V68-V116 HydrophobicContact CG1-CG1 3.75Å; V68-V116 HydrophobicContact CG2-CG1 3.8Å; V68-V116 WeakPolarHBondContact CG2-O 3.49Å; A112-V116 WeakPolarHBondContact O-CG2 3.19Å; A112-V116 PolarHBondContact O-N 2.84Å; A113-V116 PolarHBondContact O-N 3.14Å; S114-V116 PolarHBondContact O-N 3.33Å; V116-T118 VanDerWaalsContact C-N 3.28Å; V116-T118 PolarHBondContact O-N 3.4Å
117L96.6Very high94.6Very high5 Ų541.8 Ų41.83%0.02623%0.233CC..THydrogen-bonded Turntrans-84.93.7-176.3-67.5173000114.2Y64 V68 V109 A113 S114 E115 V119 V128 P132 L135Y64-L117 HydrophobicContact CD1-CD2 4.41Å; Y64-L117 HydrophobicContact CE1-CB 4.45Å; Y64-L117 HydrophobicContact CE1-CD2 3.9Å; Y64-L117 HydrophobicContact CE2-CD2 4.11Å; Y64-L117 PolarHBondContact OH-O 2.84Å; V68-L117 HydrophobicContact CG1-CD2 4.01Å; V109-L117 HydrophobicContact CG1-CD1 3.96Å; V109-L117 HydrophobicContact CG2-CD1 4.17Å; A113-L117 WeakPolarHBondContact O-CB 3.35Å; A113-L117 WeakPolarHBondContact O-CG 3.3Å; A113-L117 PolarHBondContact O-N 3.43Å; S114-L117 PolarHBondContact O-N 2.95Å; E115-L117 VanDerWaalsContact C-N 3.27Å; E115-L117 PolarHBondContact O-N 3.28Å; L117-V119 PolarHBondContact O-N 3.01Å; L117-V128 HydrophobicContact CB-CB 4.04Å; L117-V128 HydrophobicContact CB-CG2 4.45Å; L117-V128 WeakPolarHBondContact O-CG2 3.49Å; L117-P132 HydrophobicContact CD1-CG 4.06Å; L117-P132 HydrophobicContact CD2-CG 4.08Å; L117-P132 HydrophobicContact CG-CG 4.49Å; L117-L135 HydrophobicContact CD1-CD2 4.28Å; L117-L135 HydrophobicContact CD2-CD1 3.89Å; L117-L135 HydrophobicContact CD2-CD2 3.96Å; L117-L135 HydrophobicContact CD2-CG 4.37Å
118T97.6Very high95.1Very high0 Ų040.5 Ų40.50%023%0.225CC..  trans-44.8131.7178.9-59.80000112.2V39 S42 W44 A45 A46 S114 E115 V116 L125 F126V39-T118 HydrophobicContact CG2-CG2 4.32Å; S42-T118 PolarHBondContact OG-OG1 3.37Å; S42-T118 VanDerWaalsContact OG-OG1 3.12Å; W44-T118 VanDerWaalsContact O-CB 3.28Å; W44-T118 WeakPolarHBondContact O-CB 2.96Å; A45-T118 WeakPolarHBondContact CA-O 3.28Å; A46-T118 PolarHBondContact N-O 2.98Å; S114-T118 PolarHBondContact O-N 3.05Å; E115-T118 WeakPolarHBondContact O-CB 3.41Å; E115-T118 PolarHBondContact O-N 2.79Å; E115-T118 PolarHBondContact O-OG1 3.41Å; V116-T118 VanDerWaalsContact C-N 3.28Å; V116-T118 PolarHBondContact O-N 3.4Å; T118-L125 HydrophobicContact CG2-CB 4.2Å; T118-L125 HydrophobicContact CG2-CD2 4.46Å; T118-F126 CarbonylContact C-O 3.58Å; T118-F126 WeakPolarHBondContact CA-O 3.28Å
119V97.5Very high95.3Very high0 Ų038 Ų380%021%0.205CC..EExtended strand (participates in β ladder)trans-104.3144.1176.1-60.60000111.2W36 A46 I48 A62 L117 T121 L125 F126 V128W36-V119 HydrophobicContact CD2-CG2 4.1Å; W36-V119 HydrophobicContact CE3-CG2 4.06Å; W36-V119 HydrophobicContact CH2-CG2 3.94Å; W36-V119 HydrophobicContact CZ2-CG1 4.49Å; W36-V119 HydrophobicContact CZ2-CG2 3.96Å; W36-V119 HydrophobicContact CZ3-CG2 3.95Å; A46-V119 CarbonylContact O-C 3.52Å; A46-V119 VanDerWaalsContact O-CA 3.29Å; A46-V119 WeakPolarHBondContact O-CA 3.42Å; I48-V119 HydrophobicContact CG2-CB 4Å; I48-V119 HydrophobicContact CG2-CG2 4.37Å; A62-V119 HydrophobicContact CB-CG1 3.62Å; L117-V119 PolarHBondContact O-N 3.01Å; V119-T121 HydrophobicContact CG2-CG2 4.25Å; V119-L125 WeakPolarHBondContact O-CA 3.34Å; V119-F126 HydrophobicContact CG2-CB 3.81Å; V119-F126 WeakPolarHBondContact CG2-O 3.37Å; V119-F126 PolarHBondContact N-O 3.05Å; V119-F126 PolarHBondContact O-N 2.95Å; V119-V128 HydrophobicContact CG1-CG2 3.87Å; V119-V128 HydrophobicContact CG2-CG2 4.48Å
120N97.3Very high95.3Very high6 Ų640.1 Ų40.13%0.03221%0.211CC..EExtended strand (participates in β ladder)trans-112.1119.5178.2-171-5.3000110.4F9 L10 Q12 A45 A46 I48 L125F9-N120 WeakPolarHBondContact CE1-ND2 3.32Å; L10-N120 PolarHBondContact O-ND2 3.31Å; Q12-N120 PolarHBondContact N-ND2 3.35Å; Q12-N120 PolarHBondContact OE1-ND2 3.23Å; Q12-N120 PolarHBondContact OE1-OD1 3.39Å; A45-N120 HydrophobicContact CB-CB 3.96Å; A46-N120 PolarHBondContact O-N 3.02Å; I48-N120 PolarHBondContact N-O 3.48Å; N120-L125 HydrophobicContact CB-CD2 3.69Å
121T96.3Very high95.2Very high1 Ų136.1 Ų36.11%0.00619%0.189CC..EExtended strand (participates in β ladder)trans-122.8172-173.2790000110.7I27 W36 I48 V119 R123 G124 F126I27-T121 HydrophobicContact CD1-CG2 4.23Å; W36-T121 HydrophobicContact CZ3-CG2 4.03Å; I48-T121 HydrophobicContact CD1-CG2 3.95Å; I48-T121 HydrophobicContact CG1-CG2 4.3Å; I48-T121 HydrophobicContact CG2-CG2 3.85Å; V119-T121 HydrophobicContact CG2-CG2 4.25Å; T121-R123 PolarHBondContact O-N 2.93Å; T121-R123 PolarHBondContact OG1-N 3.32Å; T121-G124 PolarHBondContact N-O 3.43Å; T121-G124 PolarHBondContact O-N 3.48Å; T121-G124 PolarHBondContact OG1-N 3.08Å; T121-G124 PolarHBondContact OG1-O 3.12Å; T121-F126 HydrophobicContact CG2-CD2 3.88Å; T121-F126 HydrophobicContact CG2-CE2 4.21Å; T121-F126 WeakPolarHBondContact OG1-CE2 3.43Å
122Q93.4Very high95Very high102 Ų10231.5 Ų31.548%0.47717%0.168SC..THydrogen-bonded Turntrans-65.6-12.8171.5-61.4-62.7-25.100113.4Q12 R13 V15Q12-Q122 VanDerWaalsContact CG-NE2 3.31Å; R13-Q122 PolarHBondContact O-NE2 2.76Å; V15-Q122 HydrophobicContact CG2-CG 4.08Å
123R94.2Very high94.7Very high125 Ų12531 Ų3147%0.47215%0.153SC..THydrogen-bonded Turntrans-103.85.4179.2-68.6-178.663.9-171.1-0.9113.6A24 I27 D28 T121 F126A24-R123 PolarHBondContact O-NH1 2.98Å; I27-R123 HydrophobicContact CD1-CG 4.43Å; D28-R123 IonicContact OD1-CZ 3.24Å; D28-R123 VanDerWaalsContact OD1-CZ 3.24Å; D28-R123 IonicContact OD1-NH1 2.68Å; D28-R123 PolarHBondContact OD1-NH1 3.3Å; D28-R123 IonicContact OD1-NH2 2.87Å; D28-R123 PolarHBondContact OD1-NH2 2.65Å; D28-R123 IonicContact OD2-NH1 3.21Å; D28-R123 PolarHBondContact OD2-NH1 3.38Å; T121-R123 PolarHBondContact O-N 2.93Å; T121-R123 PolarHBondContact OG1-N 3.32Å; R123-F126 HydrophobicContact CB-CE2 4.25Å; R123-F126 HydrophobicContact CB-CZ 4.39Å
124G96Very high94.3Very high32 Ų3231.6 Ų31.633%0.3316%0.162SC..EExtended strand (participates in β ladder)trans112.1-165.2-176.500000113.2T121T121-G124 PolarHBondContact N-O 3.43Å; T121-G124 PolarHBondContact O-N 3.48Å; T121-G124 PolarHBondContact OG1-N 3.08Å; T121-G124 PolarHBondContact OG1-O 3.12Å
125L98Very high94.1Very high24 Ų2432.4 Ų32.413%0.12617%0.166CC..EExtended strand (participates in β ladder)trans-93.2140.4-176.1-59.7178.1000111F9 V39 A45 T118 V119 N120F9-L125 HydrophobicContact CE2-CD1 3.9Å; F9-L125 HydrophobicContact CE2-CD2 3.98Å; F9-L125 HydrophobicContact CZ-CD1 4.28Å; F9-L125 HydrophobicContact CZ-CD2 3.88Å; V39-L125 HydrophobicContact CG2-CB 3.74Å; V39-L125 PolarHBondContact N-O 3.25Å; A45-L125 HydrophobicContact CB-CD2 4.35Å; T118-L125 HydrophobicContact CG2-CB 4.2Å; T118-L125 HydrophobicContact CG2-CD2 4.46Å; V119-L125 WeakPolarHBondContact O-CA 3.34Å; N120-L125 HydrophobicContact CB-CD2 3.69Å
126F98.1Very high93.8Very high14 Ų1433.1 Ų33.16%0.06117%0.168CC..EExtended strand (participates in β ladder)trans-134.2128.9175.4-61.5-95.4000109.9I27 V31 W36 E37 P38 T118 V119 T121 R123I27-F126 HydrophobicContact CG2-CE1 4.21Å; I27-F126 HydrophobicContact CG2-CE2 4.16Å; I27-F126 HydrophobicContact CG2-CZ 3.81Å; V31-F126 HydrophobicContact CG2-CD1 3.88Å; V31-F126 HydrophobicContact CG2-CE1 3.68Å; W36-F126 HydrophobicContact CB-CB 4.11Å; W36-F126 HydrophobicContact CB-CD1 4.34Å; W36-F126 HydrophobicContact CD2-CB 4.36Å; W36-F126 HydrophobicContact CE3-CB 4.14Å; W36-F126 HydrophobicContact CE3-CD2 4.46Å; W36-F126 HydrophobicContact CE3-CG 4.18Å; W36-F126 HydrophobicContact CG-CB 4.36Å; E37-F126 CarbonylContact O-C 3.57Å; E37-F126 VanDerWaalsContact O-CA 3.23Å; E37-F126 WeakPolarHBondContact O-CA 3.31Å; P38-F126 HydrophobicContact CB-CD1 4.08Å; P38-F126 HydrophobicContact CB-CE1 3.91Å; T118-F126 CarbonylContact C-O 3.58Å; T118-F126 WeakPolarHBondContact CA-O 3.28Å; V119-F126 HydrophobicContact CG2-CB 3.81Å; V119-F126 WeakPolarHBondContact CG2-O 3.37Å; V119-F126 PolarHBondContact N-O 3.05Å; V119-F126 PolarHBondContact O-N 2.95Å; T121-F126 HydrophobicContact CG2-CD2 3.88Å; T121-F126 HydrophobicContact CG2-CE2 4.21Å; T121-F126 WeakPolarHBondContact OG1-CE2 3.43Å; R123-F126 HydrophobicContact CB-CE2 4.25Å; R123-F126 HydrophobicContact CB-CZ 4.39Å
127Q96.8Very high93.3Very high21 Ų2132.4 Ų32.410%0.09816%0.164CC..EExtended strand (participates in β ladder)trans-76.6150.1166.3-86-173.37.400110.8W36 E37 V39 E111 S114 K129W36-Q127 CarbonylContact C-O 3.55Å; W36-Q127 VanDerWaalsContact CA-O 3.3Å; W36-Q127 WeakPolarHBondContact CA-O 3.47Å; E37-Q127 PolarHBondContact N-O 2.76Å; E37-Q127 PolarHBondContact O-N 3.48Å; V39-Q127 HydrophobicContact CB-CG 4.43Å; V39-Q127 HydrophobicContact CG1-CB 3.97Å; V39-Q127 HydrophobicContact CG1-CG 3.56Å; V39-Q127 HydrophobicContact CG2-CG 4.06Å; E111-Q127 PolarHBondContact OE1-OE1 2.98Å; E111-Q127 VanDerWaalsContact OE1-OE1 3.13Å; S114-Q127 WeakPolarHBondContact OG-CB 3.48Å; S114-Q127 PolarHBondContact OG-OE1 3.25Å; Q127-K129 VanDerWaalsContact OE1-NZ 3.09Å
128V95.5Very high92.9Very high0 Ų032.3 Ų32.30%016%0.164CC..EExtended strand (participates in β ladder)trans-107114.8-175.7176.10000109.2S114 L117 V119 R130 P132S114-V128 WeakPolarHBondContact CA-O 3.5Å; S114-V128 WeakPolarHBondContact CB-O 3.31Å; S114-V128 PolarHBondContact OG-O 3.18Å; L117-V128 HydrophobicContact CB-CB 4.04Å; L117-V128 HydrophobicContact CB-CG2 4.45Å; L117-V128 WeakPolarHBondContact O-CG2 3.49Å; V119-V128 HydrophobicContact CG1-CG2 3.87Å; V119-V128 HydrophobicContact CG2-CG2 4.48Å; V128-R130 WeakPolarHBondContact CG1-O 3.45Å; V128-P132 HydrophobicContact CG1-CB 3.98Å; V128-P132 HydrophobicContact CG1-CG 4.02Å
129K94.6Very high92.2Very high34 Ų3435.4 Ų35.415%0.14818%0.184CC..SBendtrans-92.6-11.4-177.1-59.2-54.9-166.7-1730113.9I35 E37 V109 E111 Q127I35-K129 PolarHBondContact O-N 2.88Å; E37-K129 HydrophobicContact CB-CG 4.3Å; E37-K129 WeakPolarHBondContact OE2-CE 3.39Å; E37-K129 IonicContact OE2-NZ 2.77Å; V109-K129 PolarHBondContact N-O 3.37Å; E111-K129 VanDerWaalsContact CD-NZ 3.32Å; E111-K129 IonicContact OE1-NZ 3.91Å; E111-K129 PolarHBondContact OE1-NZ 2.93Å; E111-K129 IonicContact OE2-NZ 2.79Å; E111-K129 PolarHBondContact OE2-NZ 3.15Å; Q127-K129 VanDerWaalsContact OE1-NZ 3.09Å
130R91.7Very high91.4Very high62 Ų6235.9 Ų35.923%0.23419%0.189CC..BIsolated β-bridgetrans-133.1154.5178.3-56.2-68.4-168.8157.6-3110.9I35 A105 Q106 V107 V128 P132I35-R130 HydrophobicContact CG1-CG 4.18Å; I35-R130 HydrophobicContact CG2-CB 4.29Å; A105-R130 VanDerWaalsContact O-CB 3.3Å; A105-R130 WeakPolarHBondContact O-CB 3.3Å; A105-R130 VanDerWaalsContact O-CD 3.29Å; A105-R130 WeakPolarHBondContact O-CD 2.88Å; A105-R130 WeakPolarHBondContact O-CG 3.42Å; Q106-R130 PolarHBondContact O-NH1 3.35Å; V107-R130 CarbonylContact O-C 3.5Å; V107-R130 VanDerWaalsContact O-CA 3.24Å; V107-R130 WeakPolarHBondContact O-CA 3.41Å; V128-R130 WeakPolarHBondContact CG1-O 3.45Å; R130-P132 WeakPolarHBondContact O-CD 3.2Å; R130-P132 VanDerWaalsContact O-N 3.17Å
131F89.4Confident90.8Very high23 Ų2338.3 Ų38.310%0.10120%0.202CC..PPolyproline II helixtrans-53.6123.9-172.5-8923000113.1Y104 V107 V109 A138 I141Y104-F131 CarbonylContact C-O 3.54Å; Y104-F131 WeakPolarHBondContact CB-O 3.3Å; Y104-F131 HydrophobicContact CD1-CD2 4.39Å; Y104-F131 HydrophobicContact CG-CB 4.45Å; Y104-F131 VanDerWaalsContact O-CB 3.3Å; Y104-F131 WeakPolarHBondContact O-CB 3.37Å; Y104-F131 PolarHBondContact O-N 2.69Å; V107-F131 HydrophobicContact CB-CB 4.43Å; V107-F131 HydrophobicContact CB-CD1 4.24Å; V107-F131 HydrophobicContact CB-CD2 4.37Å; V107-F131 HydrophobicContact CB-CG 4.11Å; V107-F131 HydrophobicContact CG1-CD1 3.95Å; V107-F131 HydrophobicContact CG1-CD2 4.33Å; V107-F131 HydrophobicContact CG1-CE1 3.99Å; V107-F131 HydrophobicContact CG1-CE2 4.31Å; V107-F131 HydrophobicContact CG1-CG 4.18Å; V107-F131 HydrophobicContact CG1-CZ 4.18Å; V107-F131 PolarHBondContact O-N 3.45Å; V109-F131 HydrophobicContact CG2-CD1 3.52Å; V109-F131 HydrophobicContact CG2-CE1 3.99Å; F131-A138 HydrophobicContact CD2-CB 3.85Å; F131-A138 HydrophobicContact CE2-CB 4.26Å; F131-I141 HydrophobicContact CE2-CB 3.76Å; F131-I141 HydrophobicContact CE2-CD1 4.28Å; F131-I141 HydrophobicContact CE2-CG2 3.72Å; F131-I141 HydrophobicContact CZ-CB 3.91Å; F131-I141 HydrophobicContact CZ-CD1 3.87Å; F131-I141 HydrophobicContact CZ-CG2 3.53Å
132P89.7Confident90.2Very high13 Ų1338.9 Ų38.98%0.08420%0.204CC..PPolyproline II helixtrans-87.2154.5179.432.1-32.6000112.3Y64 L117 V128 R130 L135Y64-P132 HydrophobicContact CE2-CB 3.78Å; Y64-P132 HydrophobicContact CE2-CG 3.44Å; Y64-P132 VanDerWaalsContact CE2-CG 3.44Å; Y64-P132 WeakPolarHBondContact OH-CG 3.24Å; L117-P132 HydrophobicContact CD1-CG 4.06Å; L117-P132 HydrophobicContact CD2-CG 4.08Å; L117-P132 HydrophobicContact CG-CG 4.49Å; V128-P132 HydrophobicContact CG1-CB 3.98Å; V128-P132 HydrophobicContact CG1-CG 4.02Å; R130-P132 WeakPolarHBondContact O-CD 3.2Å; R130-P132 VanDerWaalsContact O-N 3.17Å; P132-L135 HydrophobicContact CG-CB 4.37Å
133F86.3Confident89.6Confident61 Ų6134.3 Ų34.327%0.26818%0.183SC..THydrogen-bonded Turntrans-66.7142.4163.7-65.5-78.3000111.1C61 A62 Y104C61-F133 HydrophobicContact CB-CB 4.32Å; A62-F133 PolarHBondContact N-O 3.47Å; Y104-F133 AromaticContact CD2-CD1 3.87Å; Y104-F133 HydrophobicContact CD2-CD1 3.87Å; Y104-F133 AromaticContact CD2-CE1 3.73Å; Y104-F133 HydrophobicContact CD2-CE1 3.73Å; Y104-F133 HydrophobicContact CD2-CZ 4.42Å; Y104-F133 HydrophobicContact CE2-CD1 4.24Å; Y104-F133 HydrophobicContact CE2-CE1 4.22Å
134G86Confident89Confident46 Ų4634 Ų3447%0.47418%0.182SC..THydrogen-bonded Turntrans99.4-11.5176.400000114.8N69N69-G134 PolarHBondContact ND2-O 3.38Å
135L89.5Confident88.3Confident17 Ų1734.6 Ų34.69%0.08918%0.18CC..  trans-76.9124.4176.217962.9000110.4Y64 V68 L117 P132 A137 A138Y64-L135 HydrophobicContact CD2-CB 4.12Å; Y64-L135 HydrophobicContact CE2-CB 4.4Å; V68-L135 HydrophobicContact CG1-CD1 3.8Å; L117-L135 HydrophobicContact CD1-CD2 4.28Å; L117-L135 HydrophobicContact CD2-CD1 3.89Å; L117-L135 HydrophobicContact CD2-CD2 3.96Å; L117-L135 HydrophobicContact CD2-CG 4.37Å; P132-L135 HydrophobicContact CG-CB 4.37Å; L135-A137 VanDerWaalsContact C-N 3.29Å; L135-A137 HydrophobicContact CG-CB 4.49Å; L135-A137 PolarHBondContact O-N 3.3Å; L135-A138 HydrophobicContact CB-CB 4.06Å; L135-A138 HydrophobicContact CD2-CB 4.31Å; L135-A138 HydrophobicContact CG-CB 4.32Å; L135-A138 WeakPolarHBondContact O-CB 3.21Å; L135-A138 PolarHBondContact O-N 2.96Å
136K88.9Confident87.5Confident91 Ų9134.8 Ų34.840%0.39618%0.181SC..THydrogen-bonded Turntrans-65.1-30.7-175.874.4172.8-170.3-174.30113.6N69 V72 P139N69-K136 HydrophobicContact CB-CB 4.28Å; N69-K136 HydrophobicContact CB-CD 3.99Å; N69-K136 HydrophobicContact CB-CG 4.11Å; N69-K136 VanDerWaalsContact O-CD 3.25Å; N69-K136 WeakPolarHBondContact O-CD 3.46Å; N69-K136 WeakPolarHBondContact O-CE 3.48Å; N69-K136 PolarHBondContact O-NZ 3.03Å; N69-K136 WeakPolarHBondContact OD1-CB 2.81Å; N69-K136 PolarHBondContact OD1-N 2.88Å; V72-K136 WeakPolarHBondContact O-CE 3.4Å; V72-K136 PolarHBondContact O-NZ 3.32Å; K136-P139 WeakPolarHBondContact O-CD 3.38Å
137A86.9Confident86.6Confident4 Ų436.6 Ų36.63%0.03319%0.191CC..THydrogen-bonded Turntrans-83.5-16.1-178.500000112.6V72 L135 G140 I141V72-A137 HydrophobicContact CG1-CB 3.94Å; L135-A137 VanDerWaalsContact C-N 3.29Å; L135-A137 HydrophobicContact CG-CB 4.49Å; L135-A137 PolarHBondContact O-N 3.3Å; A137-G140 PolarHBondContact O-N 2.82Å; A137-I141 HydrophobicContact CB-CD1 4Å; A137-I141 WeakPolarHBondContact O-CG1 3.28Å; A137-I141 PolarHBondContact O-N 2.84Å; A137-I141 VanDerWaalsContact O-N 3.11Å
138A86.2Confident85.8Confident2 Ų239 Ų392%0.01721%0.21CC..Hα-helixtrans-57.3-45.2-17500000113.6Y104 F131 L135 G140 F142Y104-A138 HydrophobicContact CE1-CB 4.27Å; F131-A138 HydrophobicContact CD2-CB 3.85Å; F131-A138 HydrophobicContact CE2-CB 4.26Å; L135-A138 HydrophobicContact CB-CB 4.06Å; L135-A138 HydrophobicContact CD2-CB 4.31Å; L135-A138 HydrophobicContact CG-CB 4.32Å; L135-A138 WeakPolarHBondContact O-CB 3.21Å; L135-A138 PolarHBondContact O-N 2.96Å; A138-G140 PolarHBondContact O-N 3.17Å; A138-F142 WeakPolarHBondContact O-CB 3.42Å; A138-F142 PolarHBondContact O-N 3.38Å
139P83Confident85.1Confident66 Ų6644.5 Ų44.543%0.42924%0.239SC..Hα-helixtrans-62.1-41.3179.3-21.532.1000113.7Y104 K136 H143Y104-P139 WeakPolarHBondContact OH-CG 3.13Å; K136-P139 WeakPolarHBondContact O-CD 3.38Å; P139-H143 WeakPolarHBondContact O-CB 3.18Å; P139-H143 PolarHBondContact O-N 2.92Å
140G82.6Confident84.3Confident10 Ų1044.4 Ų44.410%0.10324%0.239CC..Hα-helixtrans-66.7-48.9-179.100000111.8A137 A138 H143 R144A137-G140 PolarHBondContact O-N 2.82Å; A138-G140 PolarHBondContact O-N 3.17Å; G140-H143 PolarHBondContact O-N 2.88Å; G140-R144 WeakPolarHBondContact O-CB 3.46Å; G140-R144 PolarHBondContact O-N 3.49Å
141I83.7Confident83.4Confident57 Ų5749.1 Ų49.129%0.29226%0.261SS..Hα-helixtrans-64.4-44.7178.2-60.7164.5000110.3D75 F131 A137 H143 R144 S145D75-I141 HydrophobicContact CB-CG1 4.41Å; D75-I141 WeakPolarHBondContact OD2-CG1 3.28Å; D75-I141 PolarHBondContact OD2-N 3.33Å; F131-I141 HydrophobicContact CE2-CB 3.76Å; F131-I141 HydrophobicContact CE2-CD1 4.28Å; F131-I141 HydrophobicContact CE2-CG2 3.72Å; F131-I141 HydrophobicContact CZ-CB 3.91Å; F131-I141 HydrophobicContact CZ-CD1 3.87Å; F131-I141 HydrophobicContact CZ-CG2 3.53Å; A137-I141 HydrophobicContact CB-CD1 4Å; A137-I141 WeakPolarHBondContact O-CG1 3.28Å; A137-I141 PolarHBondContact O-N 2.84Å; A137-I141 VanDerWaalsContact O-N 3.11Å; I141-H143 VanDerWaalsContact C-N 3.33Å; I141-H143 PolarHBondContact O-N 3.36Å; I141-R144 WeakPolarHBondContact O-CB 3.49Å; I141-R144 PolarHBondContact O-N 3.43Å; I141-S145 PolarHBondContact O-N 3.3Å; I141-S145 PolarHBondContact O-OG 3.07Å; I141-S145 VanDerWaalsContact O-OG 3.09Å
142F83.4Confident82.5Confident13 Ų1351.4 Ų51.46%0.05729%0.291CS..Hα-helixtrans-60-43.9177.6-176.6-94.5000111.8L100 A103 Y104 V107 A138 S145 M146 Y158L100-F142 HydrophobicContact CD1-CZ 3.95Å; A103-F142 HydrophobicContact CB-CE1 4.19Å; A103-F142 HydrophobicContact CB-CE2 3.62Å; A103-F142 HydrophobicContact CB-CZ 3.38Å; A103-F142 WeakPolarHBondContact O-CE2 3.35Å; Y104-F142 HydrophobicContact CD1-CB 4.01Å; Y104-F142 AromaticContact CD1-CD2 3.85Å; Y104-F142 HydrophobicContact CD1-CD2 3.85Å; Y104-F142 AromaticContact CD1-CG 3.93Å; Y104-F142 HydrophobicContact CD1-CG 3.93Å; Y104-F142 HydrophobicContact CE1-CB 3.62Å; Y104-F142 HydrophobicContact CE1-CD1 4.26Å; Y104-F142 HydrophobicContact CE1-CD2 4.16Å; Y104-F142 AromaticContact CE1-CG 3.74Å; Y104-F142 HydrophobicContact CE1-CG 3.74Å; V107-F142 HydrophobicContact CG2-CD2 3.73Å; V107-F142 HydrophobicContact CG2-CE2 4.02Å; A138-F142 WeakPolarHBondContact O-CB 3.42Å; A138-F142 PolarHBondContact O-N 3.38Å; F142-S145 PolarHBondContact O-N 3.16Å; F142-M146 HydrophobicContact CE1-CE 4.07Å; F142-M146 HydrophobicContact CE2-CE 4.39Å; F142-M146 HydrophobicContact CZ-CE 3.63Å; F142-M146 WeakPolarHBondContact O-CB 3.43Å; F142-M146 PolarHBondContact O-N 2.77Å; F142-Y158 WeakPolarHBondContact CD1-OH 3.46Å; F142-Y158 HydrophobicContact CE1-CE2 4.38Å; F142-Y158 AromaticContact CE1-CZ 3.87Å; F142-Y158 VanDerWaalsContact CE1-OH 3.31Å; F142-Y158 WeakPolarHBondContact CE1-OH 3.5Å
143H80.3Confident81.5Confident5 Ų555.1 Ų55.12%0.02331%0.31CS..Hα-helixtrans-64.1-41.3178-174.994.7000112.2F77 P139 G140 I141 M146 I147 Y158F77-H143 AromaticContact CD1-CD2 3.13Å; F77-H143 WeakPolarHBondContact CD1-CD2 3.42Å; F77-H143 AromaticContact CD1-NE2 3.68Å; F77-H143 AromaticContact CE1-CD2 3.28Å; F77-H143 WeakPolarHBondContact CE1-CD2 3.39Å; F77-H143 AromaticContact CE1-NE2 3.54Å; P139-H143 WeakPolarHBondContact O-CB 3.18Å; P139-H143 PolarHBondContact O-N 2.92Å; G140-H143 PolarHBondContact O-N 2.88Å; I141-H143 VanDerWaalsContact C-N 3.33Å; I141-H143 PolarHBondContact O-N 3.36Å; H143-M146 PolarHBondContact O-N 2.89Å; H143-I147 WeakPolarHBondContact NE2-CD1 3.3Å; H143-I147 PolarHBondContact O-N 2.93Å; H143-Y158 HydrophobicContact CB-CE1 4.12Å; H143-Y158 AromaticContact CE1-CD1 3.81Å; H143-Y158 AromaticContact CG-CE1 3.87Å; H143-Y158 AromaticContact ND1-CD1 3.46Å; H143-Y158 WeakPolarHBondContact ND1-CD1 3.47Å; H143-Y158 AromaticContact ND1-CE1 3.2Å; H143-Y158 WeakPolarHBondContact ND1-CE1 3.33Å
144R81.6Confident80.3Confident120 Ų12060.1 Ų60.145%0.45334%0.339SS..Hα-helixtrans-60.4-47173.6-175.5-169.7-59.1-100-0.4111.7D75 F77 G140 I141 M146 I147 S148D75-R144 IonicContact OD1-CZ 3.83Å; D75-R144 IonicContact OD1-NH2 2.73Å; D75-R144 PolarHBondContact OD1-NH2 2.66Å; D75-R144 IonicContact OD2-NE 3.7Å; D75-R144 IonicContact OD2-NH2 3.59Å; F77-R144 HydrophobicContact CD2-CB 3.91Å; F77-R144 HydrophobicContact CD2-CG 4.17Å; F77-R144 HydrophobicContact CE2-CB 4.06Å; F77-R144 HydrophobicContact CE2-CG 4.02Å; G140-R144 WeakPolarHBondContact O-CB 3.46Å; G140-R144 PolarHBondContact O-N 3.49Å; I141-R144 WeakPolarHBondContact O-CB 3.49Å; I141-R144 PolarHBondContact O-N 3.43Å; R144-M146 VanDerWaalsContact C-N 3.32Å; R144-M146 PolarHBondContact O-N 3.13Å; R144-I147 PolarHBondContact O-N 3.31Å; R144-S148 WeakPolarHBondContact O-CB 3.48Å; R144-S148 PolarHBondContact O-N 3.11Å
145S82.8Confident79.2Confident43 Ų4362 Ų6230%0.30136%0.358SS..Hα-helixtrans-59.7-44.6176.3-62.10000111.1I141 F142 S148 L149I141-S145 PolarHBondContact O-N 3.3Å; I141-S145 PolarHBondContact O-OG 3.07Å; I141-S145 VanDerWaalsContact O-OG 3.09Å; F142-S145 PolarHBondContact O-N 3.16Å; S145-S148 WeakPolarHBondContact O-CB 3.41Å; S145-S148 PolarHBondContact O-N 3.11Å; S145-L149 WeakPolarHBondContact O-CG 3.13Å; S145-L149 PolarHBondContact O-N 2.97Å
146M80.4Confident77.9Confident29 Ų2965.4 Ų65.414%0.14338%0.376CS..Hα-helixtrans-64.9-45.2179.7-169.755.958.300112.6L100 F142 H143 R144 S148 L149 M150 Y158L100-M146 HydrophobicContact CD1-CE 3.19Å; L100-M146 HydrophobicContact CD1-SD 4.31Å; F142-M146 HydrophobicContact CE1-CE 4.07Å; F142-M146 HydrophobicContact CE2-CE 4.39Å; F142-M146 HydrophobicContact CZ-CE 3.63Å; F142-M146 WeakPolarHBondContact O-CB 3.43Å; F142-M146 PolarHBondContact O-N 2.77Å; H143-M146 PolarHBondContact O-N 2.89Å; R144-M146 VanDerWaalsContact C-N 3.32Å; R144-M146 PolarHBondContact O-N 3.13Å; M146-S148 VanDerWaalsContact C-N 3.27Å; M146-S148 PolarHBondContact O-N 3.28Å; M146-L149 PolarHBondContact O-N 3.28Å; M146-M150 HydrophobicContact CG-CE 4.4Å; M146-M150 WeakPolarHBondContact O-CE 3.45Å; M146-M150 WeakPolarHBondContact O-CG 3.44Å; M146-M150 PolarHBondContact O-N 3.17Å; M146-M150 VanDerWaalsContact O-N 3.1Å; M146-Y158 HydrophobicContact CB-CD1 3.66Å; M146-Y158 HydrophobicContact CB-CD2 4.42Å; M146-Y158 HydrophobicContact CB-CE1 3.87Å; M146-Y158 HydrophobicContact CB-CG 3.96Å; M146-Y158 HydrophobicContact CG-CD1 3.45Å; M146-Y158 VanDerWaalsContact CG-CD1 3.45Å; M146-Y158 HydrophobicContact CG-CD2 3.42Å; M146-Y158 VanDerWaalsContact CG-CD2 3.42Å; M146-Y158 HydrophobicContact CG-CE1 3.91Å; M146-Y158 HydrophobicContact CG-CE2 3.92Å; M146-Y158 HydrophobicContact CG-CG 3.18Å; M146-Y158 HydrophobicContact SD-CD2 4.45Å
147I78.8Confident76.6Confident51 Ų5168.7 Ų68.726%0.26239%0.386SS..Hα-helixtrans-56.9-45.2172.3-75.9176000110.5F77 H143 R144 L149 M150 K151F77-I147 HydrophobicContact CD1-CD1 4.5Å; F77-I147 HydrophobicContact CE1-CD1 3.4Å; F77-I147 HydrophobicContact CZ-CD1 3.61Å; H143-I147 WeakPolarHBondContact NE2-CD1 3.3Å; H143-I147 PolarHBondContact O-N 2.93Å; R144-I147 PolarHBondContact O-N 3.31Å; I147-L149 VanDerWaalsContact C-N 3.34Å; I147-L149 PolarHBondContact O-N 3.46Å; I147-M150 HydrophobicContact CG1-CE 4.21Å; I147-M150 PolarHBondContact O-N 3.38Å; I147-K151 WeakPolarHBondContact O-CG 3.35Å; I147-K151 PolarHBondContact O-N 2.81Å; I147-K151 VanDerWaalsContact O-N 3.15Å
148S81Confident75.4Confident71 Ų7171 Ų7150%0.49739%0.394SS..Hα-helixtrans-62.9-40.2179.4-163.40000112.5R144 S145 M146 M150 K151R144-S148 WeakPolarHBondContact O-CB 3.48Å; R144-S148 PolarHBondContact O-N 3.11Å; S145-S148 WeakPolarHBondContact O-CB 3.41Å; S145-S148 PolarHBondContact O-N 3.11Å; M146-S148 VanDerWaalsContact C-N 3.27Å; M146-S148 PolarHBondContact O-N 3.28Å; S148-M150 VanDerWaalsContact C-N 3.3Å; S148-M150 PolarHBondContact O-N 3.05Å; S148-K151 WeakPolarHBondContact O-CB 3.29Å; S148-K151 PolarHBondContact O-N 2.86Å
149L81.4Confident74.3Confident116 Ų11672.8 Ų72.861%0.60740%0.4SS*.Hα-helixtrans-65.8-33.2179.2-76.1167.7000112.4S145 M146 I147S145-L149 WeakPolarHBondContact O-CG 3.13Å; S145-L149 PolarHBondContact O-N 2.97Å; M146-L149 PolarHBondContact O-N 3.28Å; I147-L149 VanDerWaalsContact C-N 3.34Å; I147-L149 PolarHBondContact O-N 3.46Å
150M76.8Confident73.1Confident32 Ų3271 Ų7116%0.15839%0.389CS..Hα-helixtrans-86.3-6.8177.2-60.1178.3-58.900113.8M146 I147 S148 G152 L153 Y158M146-M150 HydrophobicContact CG-CE 4.4Å; M146-M150 WeakPolarHBondContact O-CE 3.45Å; M146-M150 WeakPolarHBondContact O-CG 3.44Å; M146-M150 PolarHBondContact O-N 3.17Å; M146-M150 VanDerWaalsContact O-N 3.1Å; I147-M150 HydrophobicContact CG1-CE 4.21Å; I147-M150 PolarHBondContact O-N 3.38Å; S148-M150 VanDerWaalsContact C-N 3.3Å; S148-M150 PolarHBondContact O-N 3.05Å; M150-G152 PolarHBondContact O-N 3.32Å; M150-L153 PolarHBondContact O-N 2.78Å; M150-Y158 HydrophobicContact CE-CG 4.36Å; M150-Y158 WeakPolarHBondContact SD-CB 3.27Å; M150-Y158 PolarHBondContact SD-N 2.73Å
151K72.8Confident71.8Confident162 Ų16273.3 Ų73.370%0.70441%0.413SS*.THydrogen-bonded Turntrans-62.4110.7174.9-77.5179.1-177.5-177.90108.1I147 S148I147-K151 WeakPolarHBondContact O-CG 3.35Å; I147-K151 PolarHBondContact O-N 2.81Å; I147-K151 VanDerWaalsContact O-N 3.15Å; S148-K151 WeakPolarHBondContact O-CB 3.29Å; S148-K151 PolarHBondContact O-N 2.86Å
152G69.7Low70.2Confident70 Ų7080.4 Ų80.472%0.72244%0.442SS*.THydrogen-bonded Turntrans112.9-8.6-175.800000114.4M150 D154M150-G152 PolarHBondContact O-N 3.32Å; G152-D154 PolarHBondContact O-N 3.36Å
153L69.2Low68.6Low92 Ų9283.5 Ų83.548%0.48246%0.459SS..  trans-94.387.5168.8-61.3178.4000109M150 G155 L156M150-L153 PolarHBondContact O-N 2.78Å; L153-G155 PolarHBondContact O-N 3.32Å; L153-L156 HydrophobicContact CB-CB 3.98Å; L153-L156 HydrophobicContact CB-CD1 4.02Å; L153-L156 HydrophobicContact CD1-CD1 3.93Å; L153-L156 HydrophobicContact CG-CD1 4.48Å; L153-L156 PolarHBondContact O-N 3.13Å
154D62.2Low66.8Low166 Ų16685.9 Ų85.989%0.88847%0.47SS*.THydrogen-bonded Turntrans-58.1123.4177.3-70.8-30.4000110.3G152G152-D154 PolarHBondContact O-N 3.36Å
155G63Low64.8Low84 Ų8482.9 Ų82.987%0.86648%0.477SS*.THydrogen-bonded Turntrans94.5-12.5-179.900000116.1L153L153-G155 PolarHBondContact O-N 3.32Å
156L60.4Low62.7Low89 Ų8981.7 Ų81.747%0.46647%0.472SS..  trans-96.4126.8176.3-85158.3000111.5L153L153-L156 HydrophobicContact CB-CB 3.98Å; L153-L156 HydrophobicContact CB-CD1 4.02Å; L153-L156 HydrophobicContact CD1-CD1 3.93Å; L153-L156 HydrophobicContact CG-CD1 4.48Å; L153-L156 PolarHBondContact O-N 3.13Å
157R62.4Low60.8Low160 Ų16081.2 Ų81.260%0.60447%0.472SS*.  trans-133.9127175.9-62.6-165.6-165.6-117.64111.9
158Y62.6Low59Low54 Ų5482.7 Ų82.721%0.21248%0.48CS..  trans-75.6140.3175.5174-121.4000111F142 H143 M146 M150F142-Y158 WeakPolarHBondContact CD1-OH 3.46Å; F142-Y158 HydrophobicContact CE1-CE2 4.38Å; F142-Y158 AromaticContact CE1-CZ 3.87Å; F142-Y158 VanDerWaalsContact CE1-OH 3.31Å; F142-Y158 WeakPolarHBondContact CE1-OH 3.5Å; H143-Y158 HydrophobicContact CB-CE1 4.12Å; H143-Y158 AromaticContact CE1-CD1 3.81Å; H143-Y158 AromaticContact CG-CE1 3.87Å; H143-Y158 AromaticContact ND1-CD1 3.46Å; H143-Y158 WeakPolarHBondContact ND1-CD1 3.47Å; H143-Y158 AromaticContact ND1-CE1 3.2Å; H143-Y158 WeakPolarHBondContact ND1-CE1 3.33Å; M146-Y158 HydrophobicContact CB-CD1 3.66Å; M146-Y158 HydrophobicContact CB-CD2 4.42Å; M146-Y158 HydrophobicContact CB-CE1 3.87Å; M146-Y158 HydrophobicContact CB-CG 3.96Å; M146-Y158 HydrophobicContact CG-CD1 3.45Å; M146-Y158 VanDerWaalsContact CG-CD1 3.45Å; M146-Y158 HydrophobicContact CG-CD2 3.42Å; M146-Y158 VanDerWaalsContact CG-CD2 3.42Å; M146-Y158 HydrophobicContact CG-CE1 3.91Å; M146-Y158 HydrophobicContact CG-CE2 3.92Å; M146-Y158 HydrophobicContact CG-CG 3.18Å; M146-Y158 HydrophobicContact SD-CD2 4.45Å; M150-Y158 HydrophobicContact CE-CG 4.36Å; M150-Y158 WeakPolarHBondContact SD-CB 3.27Å; M150-Y158 PolarHBondContact SD-N 2.73Å
159R61.8Low57.1Low38 Ų3883.5 Ų83.514%0.14348%0.479CS..  trans-140133.1171.8-64.9-176.3-168.9174.111.4109.8A85 T88 L89 M164A85-R159 VanDerWaalsContact C-CZ 3.42Å; A85-R159 VanDerWaalsContact C-NH1 3.28Å; A85-R159 PolarHBondContact O-NH1 3.45Å; A85-R159 VanDerWaalsContact O-NH1 3.07Å; A85-R159 PolarHBondContact O-NH2 3.37Å; T88-R159 PolarHBondContact OG1-NH2 2.73Å; L89-R159 VanDerWaalsContact CG-NH1 3.26Å; R159-M164 HydrophobicContact CB-CE 3.49Å; R159-M164 VanDerWaalsContact CB-CE 3.49Å; R159-M164 HydrophobicContact CG-CE 4.3Å
160P58Low55.3Low29 Ų2979.7 Ų79.719%0.18846%0.459CS..  trans-70.7137.5177.329-33.4000111.2L79 K162 L163L79-P160 HydrophobicContact CD2-CG 4.23Å; P160-K162 PolarHBondContact O-N 2.78Å; P160-K162 VanDerWaalsContact O-N 3.1Å; P160-L163 HydrophobicContact CG-CD1 3.97Å; P160-L163 HydrophobicContact CG-CG 4.42Å; P160-L163 PolarHBondContact O-N 3.44Å; P160-L163 VanDerWaalsContact O-N 3.15Å
161G55.1Low53.7Low59 Ų5979.3 Ų79.361%0.60846%0.46SS*.G310 helixtrans-59.2-23.9-17500000115.9L163 M164G161-L163 PolarHBondContact O-N 2.94Å; G161-M164 CarbonylContact O-C 3.45Å; G161-M164 WeakPolarHBondContact O-CA 3.42Å; G161-M164 VanDerWaalsContact O-CB 3.32Å; G161-M164 WeakPolarHBondContact O-CB 3.41Å; G161-M164 PolarHBondContact O-N 3.36Å; G161-M164 VanDerWaalsContact O-N 3.11Å
162K51.5Low52.2Low206 Ų20679.3 Ų79.390%0.89646%0.455SS*.G310 helixtrans-71.6-24.8177.7-77.6-171.2179-176.60114.4P160 M164P160-K162 PolarHBondContact O-N 2.78Å; P160-K162 VanDerWaalsContact O-N 3.1Å; K162-M164 VanDerWaalsContact C-N 3.28Å
163L48Very low50.8Low78 Ų7883 Ų8341%0.40846%0.458SS..G310 helixtrans-86.3-7.9171.7-68.6173.2000111.7L79 P160 G161 G165L79-L163 HydrophobicContact CB-CD1 4.04Å; L79-L163 HydrophobicContact CD1-CD1 4.09Å; P160-L163 HydrophobicContact CG-CD1 3.97Å; P160-L163 HydrophobicContact CG-CG 4.42Å; P160-L163 PolarHBondContact O-N 3.44Å; P160-L163 VanDerWaalsContact O-N 3.15Å; G161-L163 PolarHBondContact O-N 2.94Å; L163-G165 VanDerWaalsContact C-N 3.27Å; L163-G165 PolarHBondContact O-N 3.14Å
164M43.2Very low49.8Very low54 Ų5481.4 Ų81.427%0.26645%0.453SS..  trans-91.633.9170.9-70-147.9-166.900111.8R159 G161 K162 G166 A167 D168R159-M164 HydrophobicContact CB-CE 3.49Å; R159-M164 VanDerWaalsContact CB-CE 3.49Å; R159-M164 HydrophobicContact CG-CE 4.3Å; G161-M164 CarbonylContact O-C 3.45Å; G161-M164 WeakPolarHBondContact O-CA 3.42Å; G161-M164 VanDerWaalsContact O-CB 3.32Å; G161-M164 WeakPolarHBondContact O-CB 3.41Å; G161-M164 PolarHBondContact O-N 3.36Å; G161-M164 VanDerWaalsContact O-N 3.11Å; K162-M164 VanDerWaalsContact C-N 3.28Å; M164-G166 PolarHBondContact O-N 3.44Å; M164-A167 HydrophobicContact CB-CB 3.5Å; M164-A167 VanDerWaalsContact CB-CB 3.5Å; M164-A167 HydrophobicContact CG-CB 3.77Å; M164-A167 WeakPolarHBondContact O-CA 3.29Å; M164-A167 PolarHBondContact O-N 3.13Å; M164-A167 HydrophobicContact SD-CB 3.32Å; M164-A167 WeakPolarHBondContact SD-CB 3.33Å; M164-D168 PolarHBondContact O-N 3.03Å
165G39.3Very low48.7Very low58 Ų5881.2 Ų81.260%0.59845%0.449SS*.THydrogen-bonded Turntrans-52.2-30.5173.600000112.6L163L163-G165 VanDerWaalsContact C-N 3.27Å; L163-G165 PolarHBondContact O-N 3.14Å
166G39.2Very low47.8Very low18 Ų1883 Ų8319%0.18645%0.445CS..THydrogen-bonded Turntrans-94.6-2.317100000115.7M164 L170M164-G166 PolarHBondContact O-N 3.44Å; G166-L170 VanDerWaalsContact O-CG 3.3Å; G166-L170 WeakPolarHBondContact O-CG 3.29Å
167A40.6Very low47.2Very low18 Ų1887.5 Ų87.515%0.14946%0.457CS..THydrogen-bonded Turntrans-96.3-14.3174.300000113.9M164 D169 L170 S171M164-A167 HydrophobicContact CB-CB 3.5Å; M164-A167 VanDerWaalsContact CB-CB 3.5Å; M164-A167 HydrophobicContact CG-CB 3.77Å; M164-A167 WeakPolarHBondContact O-CA 3.29Å; M164-A167 PolarHBondContact O-N 3.13Å; M164-A167 HydrophobicContact SD-CB 3.32Å; M164-A167 WeakPolarHBondContact SD-CB 3.33Å; A167-D169 PolarHBondContact O-N 2.87Å; A167-L170 HydrophobicContact CB-CB 4.43Å; A167-L170 HydrophobicContact CB-CD1 4.1Å; A167-L170 HydrophobicContact CB-CG 4.46Å; A167-L170 PolarHBondContact O-N 2.86Å; A167-S171 PolarHBondContact O-N 3.36Å
168D41.1Very low46.2Very low82 Ų8289.8 Ų89.844%0.43947%0.471SS..THydrogen-bonded Turntrans-63.7-22.2163.3-146.849.2000111.5K97 M164 R172K97-D168 IonicContact NZ-OD1 3.48Å; M164-D168 PolarHBondContact O-N 3.03Å; D168-R172 PolarHBondContact O-NE 3.11Å; D168-R172 IonicContact OD2-NH2 3.48Å; D168-R172 PolarHBondContact OD2-NH2 2.93Å
169D41.9Very low45.7Very low88 Ų8889.1 Ų89.147%0.47148%0.481SS..THydrogen-bonded Turntrans-87.4-9.8171.2-63.5-31.5000113.4A167A167-D169 PolarHBondContact O-N 2.87Å
170L42.3Very low44.5Very low36 Ų3693.4 Ų93.419%0.18851%0.512CS..THydrogen-bonded Turntrans-98.8-7.7-179.9-60.5178.5000113.9G166 A167 C200 I205 A208G166-L170 VanDerWaalsContact O-CG 3.3Å; G166-L170 WeakPolarHBondContact O-CG 3.29Å; A167-L170 HydrophobicContact CB-CB 4.43Å; A167-L170 HydrophobicContact CB-CD1 4.1Å; A167-L170 HydrophobicContact CB-CG 4.46Å; A167-L170 PolarHBondContact O-N 2.86Å; L170-C200 PolarHBondContact O-SG 3.24Å; L170-I205 HydrophobicContact CB-CG1 4.36Å; L170-I205 HydrophobicContact CD1-CD1 4.41Å; L170-I205 HydrophobicContact CD1-CG1 4.28Å; L170-I205 HydrophobicContact CD1-CG2 3.76Å; L170-I205 HydrophobicContact CD2-CB 3.95Å; L170-I205 HydrophobicContact CD2-CG1 4.06Å; L170-I205 HydrophobicContact CD2-CG2 3.63Å; L170-I205 HydrophobicContact CG-CG1 4.43Å; L170-I205 HydrophobicContact CG-CG2 4.29Å; L170-A208 HydrophobicContact CD2-CB 4.09Å
171S44.2Very low43.7Very low25 Ų25101 Ų10118%0.17555%0.545CS..SBendtrans-11346-171.282.50000114K97 A167K97-S171 PolarHBondContact NZ-OG 3.41Å; A167-S171 PolarHBondContact O-N 3.36Å
172R40.4Very low43.3Very low161 Ų161106.6 Ų106.661%0.60856%0.559SS**  trans-134.122.5-169-68.3-163.9-176.2179.95.9119.7D168D168-R172 PolarHBondContact O-NE 3.11Å; D168-R172 IonicContact OD2-NH2 3.48Å; D168-R172 PolarHBondContact OD2-NH2 2.93Å
173L40.7Very low42.8Very low148 Ų148105.1 Ų105.178%0.77556%0.555SS**  trans-156.9132.7161.7-69.8178.7000111.6E197L173-E197 VanDerWaalsContact CA-OE2 3.28Å; L173-E197 WeakPolarHBondContact CA-OE2 3.13Å; L173-E197 PolarHBondContact N-OE2 3.07Å
174P47.9Very low42.7Very low59 Ų59107.1 Ų107.138%0.38357%0.573SS.*  trans-106.6150174.532-19000115.2E197P174-E197 VanDerWaalsContact CB-CA 3.41Å; P174-E197 HydrophobicContact CB-CB 3.57Å; P174-E197 HydrophobicContact CB-CG 4.17Å; P174-E197 WeakPolarHBondContact CD-OE1 3.28Å; P174-E197 WeakPolarHBondContact CD-OE2 3.2Å; P174-E197 HydrophobicContact CG-CB 3.59Å; P174-E197 HydrophobicContact CG-CG 3.57Å
175M39.5Very low42.6Very low161 Ų161112.9 Ų112.979%0.79360%0.599SS**  trans-112.6147.3149.6-71.8-128.8-65.900110.1Y177M175-Y177 PolarHBondContact O-N 3.38Å
176P44.1Very low42.8Very low122 Ų122114.2 Ų114.279%0.79260%0.597SS**  trans-70.7125.8-177.925.4-31.8000112.8
177Y47.1Very low42.8Very low184 Ų184118.4 Ų118.472%0.72262%0.621SS**  trans-86.8136.6171.8179.5-105000111.1M175 G179M175-Y177 PolarHBondContact O-N 3.38Å; Y177-G179 VanDerWaalsContact CE1-CA 3.46Å; Y177-G179 WeakPolarHBondContact CE1-O 3.46Å
178K42.2Very low42.8Very low207 Ų207125.5 Ų125.590%0.965%0.651SS**  trans-116.950.2-176-70.3-174.2176.5-179.30112.8
179G51.7Low43Very low40 Ų40124.5 Ų124.541%0.41265%0.648SS.*  trans-124.1117174.800000111.5Y177Y177-G179 VanDerWaalsContact CE1-CA 3.46Å; Y177-G179 WeakPolarHBondContact CE1-O 3.46Å
180T37.4Very low43.2Very low129 Ų129126.2 Ų126.279%0.79165%0.652SS**  trans-96.4126.7172.142.40000108.9
181E40.3Very low43.5Very low189 Ų189128.2 Ų128.288%0.88366%0.662SS**  trans140.8101.4155.7-78.6166.8-161.500111.6
182I46.5Very low43.8Very low176 Ų176130.8 Ų130.890%0.90367%0.673SS**  trans-139.5106.4159.1-54.3177.9000107.5
183E41.8Very low43.9Very low174 Ų174126.8 Ų126.881%0.81366%0.662SS**  trans-129.6150.9162-91.1-170169.100108.4
184P46.1Very low44.2Very low121 Ų121124.9 Ų124.979%0.78666%0.656SS**SBendcis-110.616514.437.1-25.2000114.5
185Q39.7Very low44.3Very low175 Ų175124.5 Ų124.582%0.81865%0.649SS**PPolyproline II helixtrans-66.4135-172.3-63.4-175.716.700113.8
186P43.3Very low44.6Very low86 Ų86123.1 Ų123.156%0.55865%0.652SS**PPolyproline II helixtrans-76.1163.1170.631-32.1000112.1V189P186-V189 HydrophobicContact CG-CG2 4.46Å
187P40.1Very low44.9Very low106 Ų106120.7 Ų120.769%0.68863%0.63SS**SBendtrans-55.2143.1-178.523.1-34.6000112.2V189P187-V189 WeakPolarHBondContact O-CG2 3.38Å; P187-V189 PolarHBondContact O-N 3.38Å
188E39.6Very low45.1Very low167 Ų167113.4 Ų113.478%0.7861%0.611SS**  trans-27.494.6-170.2-71.1-176.1164.100114.5
189V46.4Very low45.7Very low61 Ų61106.5 Ų106.537%0.3759%0.587SS.*  trans-89.6107.9167.5-171.90000106.9P186 P187 L191 L192P186-V189 HydrophobicContact CG-CG2 4.46Å; P187-V189 WeakPolarHBondContact O-CG2 3.38Å; P187-V189 PolarHBondContact O-N 3.38Å; V189-L191 PolarHBondContact O-N 3.25Å; V189-L191 VanDerWaalsContact O-N 3.11Å; V189-L192 HydrophobicContact CB-CD1 4.24Å; V189-L192 HydrophobicContact CB-CG 4.43Å; V189-L192 HydrophobicContact CG1-CD1 3.97Å; V189-L192 HydrophobicContact CG1-CD2 4.46Å; V189-L192 HydrophobicContact CG1-CG 3.66Å; V189-L192 HydrophobicContact CG2-CD1 4.37Å
190F46.8Very low45.9Very low124 Ų124105.8 Ų105.854%0.54458%0.575SS.*SBendtrans-60.5-25.1-171.6-76.2-80.9000113.8
191L48.1Very low46.8Very low77 Ų77102.1 Ų102.140%0.40355%0.553SS.*  trans-166.9120166.6-160.667.9000110.3K101 Q106 V189 E193K101-L191 HydrophobicContact CB-CD2 4.18Å; K101-L191 HydrophobicContact CD-CD2 3.81Å; K101-L191 HydrophobicContact CG-CD2 4.38Å; Q106-L191 PolarHBondContact NE2-O 3.23Å; V189-L191 PolarHBondContact O-N 3.25Å; V189-L191 VanDerWaalsContact O-N 3.11Å; L191-E193 HydrophobicContact CD2-CG 3.97Å; L191-E193 HydrophobicContact CG-CG 4.15Å
192L49.2Very low47.6Very low79 Ų7995.1 Ų95.141%0.41453%0.527SS..  trans-100.2114.2157.7-81.6157.1000106.7L98 L100 V189 V194L98-L192 HydrophobicContact CB-CD2 4.42Å; L98-L192 HydrophobicContact CD1-CD2 4.39Å; L100-L192 HydrophobicContact CD2-CD2 3.64Å; L100-L192 HydrophobicContact CD2-CG 4.44Å; V189-L192 HydrophobicContact CB-CD1 4.24Å; V189-L192 HydrophobicContact CB-CG 4.43Å; V189-L192 HydrophobicContact CG1-CD1 3.97Å; V189-L192 HydrophobicContact CG1-CD2 4.46Å; V189-L192 HydrophobicContact CG1-CG 3.66Å; V189-L192 HydrophobicContact CG2-CD1 4.37Å; L192-V194 PolarHBondContact O-N 2.58Å
193E43Very low48.2Very low78 Ų7892.1 Ų92.136%0.36452%0.517SS..EExtended strand (participates in β ladder)trans-85.6106.1164.2-70.3-173.3169.300106.3K101 L191 E195K101-E193 HydrophobicContact CB-CG 4.36Å; K101-E193 HydrophobicContact CD-CG 4.39Å; K101-E193 WeakPolarHBondContact CD-OE1 3.15Å; K101-E193 IonicContact NZ-OE1 3.61Å; K101-E193 PolarHBondContact NZ-OE1 2.72Å; L191-E193 HydrophobicContact CD2-CG 3.97Å; L191-E193 HydrophobicContact CG-CG 4.15Å; E193-E195 PolarHBondContact O-N 3.07Å
194V48.4Very low49.2Very low107 Ų10787.9 Ų87.965%0.64850%0.497SS*.EExtended strand (participates in β ladder)trans-68.3120.7164-178.50000105.1L192L192-V194 PolarHBondContact O-N 2.58Å
195E50.1Low49.9Very low51 Ų5183.5 Ų83.524%0.23847%0.467CS..  trans-53.9136.6173.8-83.8-157.5-17600108.2K97 E193 E197K97-E195 IonicContact NZ-OE1 3.07Å; K97-E195 PolarHBondContact NZ-OE1 2.95Å; E193-E195 PolarHBondContact O-N 3.07Å; E195-E197 PolarHBondContact O-N 2.93Å
196P44.5Very low50.7Low132 Ų13277.6 Ų77.686%0.85745%0.448SS*.SBendtrans-59.6-15.3-178.623.6-32.6000112.1
197E51.1Low51.8Low71 Ų7183 Ų8333%0.33246%0.457SS..SBendtrans-94.8112.8176.2-46.5-148.1153.800110.1L173 P174 E195L173-E197 VanDerWaalsContact CA-OE2 3.28Å; L173-E197 WeakPolarHBondContact CA-OE2 3.13Å; L173-E197 PolarHBondContact N-OE2 3.07Å; P174-E197 VanDerWaalsContact CB-CA 3.41Å; P174-E197 HydrophobicContact CB-CB 3.57Å; P174-E197 HydrophobicContact CB-CG 4.17Å; P174-E197 WeakPolarHBondContact CD-OE1 3.28Å; P174-E197 WeakPolarHBondContact CD-OE2 3.2Å; P174-E197 HydrophobicContact CG-CB 3.59Å; P174-E197 HydrophobicContact CG-CG 3.57Å; E195-E197 PolarHBondContact O-N 2.93Å
198G51.8Low52.7Low31 Ų3179.8 Ų79.832%0.3244%0.44SS..  trans-61.8-175.1-175.900000115.6C200G198-C200 PolarHBondContact O-N 3.14Å
199P54.6Low53.6Low62 Ų6272.8 Ų72.840%0.40341%0.409SS..PPolyproline II helixtrans-61.4135.9-172.225.3-33.6000112.8C94 F95C94-P199 HydrophobicContact CB-CB 4.45Å; F95-P199 CarbonylContact O-C 3.4Å; F95-P199 WeakPolarHBondContact O-CA 3.47Å; F95-P199 VanDerWaalsContact O-CB 3.29Å; F95-P199 WeakPolarHBondContact O-CB 3.48Å
200C55.1Low54.1Low25 Ų2572.6 Ų72.617%0.16941%0.41CS..EExtended strand (participates in β ladder)trans-83.9142.8176.9-172.50000110.3F95 L170 G198F95-C200 PolarHBondContact N-O 2.82Å; F95-C200 PolarHBondContact O-N 3.29Å; L170-C200 PolarHBondContact O-SG 3.24Å; G198-C200 PolarHBondContact O-N 3.14Å
201T56.8Low54.5Low53 Ų5373 Ų7333%0.32542%0.418SS..EExtended strand (participates in β ladder)trans-87.3154.5178.865.70000112K93 V203 E204 I205K93-T201 WeakPolarHBondContact O-CA 3.38Å; T201-V203 PolarHBondContact O-N 2.91Å; T201-V203 VanDerWaalsContact O-N 3.13Å; T201-E204 WeakPolarHBondContact CB-OE2 3.32Å; T201-E204 PolarHBondContact N-OE2 2.87Å; T201-E204 PolarHBondContact O-N 3.32Å; T201-E204 VanDerWaalsContact O-N 3.14Å; T201-E204 VanDerWaalsContact OG1-CG 3.3Å; T201-E204 WeakPolarHBondContact OG1-CG 3.37Å; T201-E204 PolarHBondContact OG1-N 2.79Å; T201-E204 PolarHBondContact OG1-OE2 3.4Å; T201-I205 PolarHBondContact O-N 3.48Å
202A56.1Low54.8Low41 Ų4171.2 Ų71.234%0.33941%0.409SS..Hα-helixtrans-54.7-32.1175.400000113.5K93 F95 A206K93-A202 PolarHBondContact O-N 3.15Å; F95-A202 HydrophobicContact CE2-CB 3.99Å; A202-A206 WeakPolarHBondContact O-CB 3.3Å; A202-A206 PolarHBondContact O-N 3.09Å
203V60.8Low54.8Low114 Ų11478.3 Ų78.369%0.69143%0.43SS*.Hα-helixtrans-70.5-43.3179.5178.50000111.3T201 I205 A206 R207T201-V203 PolarHBondContact O-N 2.91Å; T201-V203 VanDerWaalsContact O-N 3.13Å; V203-I205 VanDerWaalsContact C-N 3.31Å; V203-A206 PolarHBondContact O-N 3.33Å; V203-R207 WeakPolarHBondContact O-CB 3.44Å; V203-R207 PolarHBondContact O-N 2.9Å
204E62.1Low55.1Low84 Ų8480 Ų8039%0.39345%0.446SS..Hα-helixtrans-63.9-41.3176.1-72.4158.5159.700110.7T201 R207 A208T201-E204 WeakPolarHBondContact CB-OE2 3.32Å; T201-E204 PolarHBondContact N-OE2 2.87Å; T201-E204 PolarHBondContact O-N 3.32Å; T201-E204 VanDerWaalsContact O-N 3.14Å; T201-E204 VanDerWaalsContact OG1-CG 3.3Å; T201-E204 WeakPolarHBondContact OG1-CG 3.37Å; T201-E204 PolarHBondContact OG1-N 2.79Å; T201-E204 PolarHBondContact OG1-OE2 3.4Å; E204-R207 PolarHBondContact O-N 3.41Å; E204-A208 WeakPolarHBondContact O-CB 3.42Å; E204-A208 PolarHBondContact O-N 3.23Å
205I59.7Low55Low29 Ų2975.1 Ų75.115%0.14942%0.417CS..Hα-helixtrans-58.7-53.7175.1-69.4179000110.9F95 L170 T201 V203 R207 A208 T209F95-I205 HydrophobicContact CB-CD1 4.07Å; F95-I205 HydrophobicContact CD2-CD1 3.21Å; F95-I205 HydrophobicContact CD2-CG1 4.48Å; F95-I205 HydrophobicContact CE2-CD1 3.74Å; F95-I205 HydrophobicContact CG-CD1 3.73Å; L170-I205 HydrophobicContact CB-CG1 4.36Å; L170-I205 HydrophobicContact CD1-CD1 4.41Å; L170-I205 HydrophobicContact CD1-CG1 4.28Å; L170-I205 HydrophobicContact CD1-CG2 3.76Å; L170-I205 HydrophobicContact CD2-CB 3.95Å; L170-I205 HydrophobicContact CD2-CG1 4.06Å; L170-I205 HydrophobicContact CD2-CG2 3.63Å; L170-I205 HydrophobicContact CG-CG1 4.43Å; L170-I205 HydrophobicContact CG-CG2 4.29Å; T201-I205 PolarHBondContact O-N 3.48Å; V203-I205 VanDerWaalsContact C-N 3.31Å; I205-R207 VanDerWaalsContact C-N 3.31Å; I205-R207 PolarHBondContact O-N 3.32Å; I205-A208 PolarHBondContact O-N 3.33Å; I205-T209 PolarHBondContact O-N 2.94Å; I205-T209 PolarHBondContact O-OG1 3.33Å
206A57.9Low54.7Low52 Ų5279.8 Ų79.843%0.4343%0.432SS..Hα-helixtrans-60.8-39.6-178.300000112.4A202 V203 S210A202-A206 WeakPolarHBondContact O-CB 3.3Å; A202-A206 PolarHBondContact O-N 3.09Å; V203-A206 PolarHBondContact O-N 3.33Å; A206-S210 WeakPolarHBondContact O-CB 3.44Å; A206-S210 PolarHBondContact O-N 3.2Å
207R64.9Low54.6Low198 Ų19879.1 Ų79.175%0.74743%0.425SS*.Hα-helixtrans-62.8-46176.6-173.8179.8179.2-178.1-0.3111.2V203 E204 I205 S210V203-R207 WeakPolarHBondContact O-CB 3.44Å; V203-R207 PolarHBondContact O-N 2.9Å; E204-R207 PolarHBondContact O-N 3.41Å; I205-R207 VanDerWaalsContact C-N 3.31Å; I205-R207 PolarHBondContact O-N 3.32Å; R207-S210 PolarHBondContact O-N 3.26Å; R207-S210 PolarHBondContact O-OG 3.06Å
208A59.5Low54.1Low40 Ų4076.6 Ų76.633%0.33142%0.418SS..Hα-helixtrans-66.4-42.817900000112L170 E204 I205 S210L170-A208 HydrophobicContact CD2-CB 4.09Å; E204-A208 WeakPolarHBondContact O-CB 3.42Å; E204-A208 PolarHBondContact O-N 3.23Å; I205-A208 PolarHBondContact O-N 3.33Å; A208-S210 VanDerWaalsContact C-N 3.33Å; A208-S210 PolarHBondContact O-N 3.47Å
209T57.8Low53.5Low20 Ų2077.6 Ų77.612%0.12342%0.416CS..Hα-helixtrans-72-21.6179.710.80000113.8I205 N211 D212 S215 L219I205-T209 PolarHBondContact O-N 2.94Å; I205-T209 PolarHBondContact O-OG1 3.33Å; T209-N211 PolarHBondContact O-N 3.47Å; T209-D212 PolarHBondContact O-N 3.24Å; T209-D212 VanDerWaalsContact O-N 3.16Å; T209-S215 PolarHBondContact O-OG 2.91Å; T209-L219 HydrophobicContact CG2-CD1 4.24Å
210S57.1Low52.6Low56 Ų5681.7 Ų81.739%0.39243%0.428SS..THydrogen-bonded Turntrans-62.5-23.7-178.771.50000115.1A206 R207 A208 R216A206-S210 WeakPolarHBondContact O-CB 3.44Å; A206-S210 PolarHBondContact O-N 3.2Å; R207-S210 PolarHBondContact O-N 3.26Å; R207-S210 PolarHBondContact O-OG 3.06Å; A208-S210 VanDerWaalsContact C-N 3.33Å; A208-S210 PolarHBondContact O-N 3.47Å; S210-R216 PolarHBondContact O-NE 3.21Å; S210-R216 PolarHBondContact O-NH2 2.95Å
211N57Low51.8Low133 Ų13385.7 Ų85.771%0.71145%0.451SS*.THydrogen-bonded Turntrans-93.1-13.6-179.9-68.4-34000113.3T209T209-N211 PolarHBondContact O-N 3.47Å
212D54.1Low50.9Low40 Ų4086.1 Ų86.121%0.21446%0.46CS..  trans-80.2132.6179.2178.529.1000111T209 T214 S215 R216T209-D212 PolarHBondContact O-N 3.24Å; T209-D212 VanDerWaalsContact O-N 3.16Å; D212-T214 PolarHBondContact OD1-N 3.38Å; D212-T214 PolarHBondContact OD1-OG1 2.95Å; D212-T214 PolarHBondContact OD2-OG1 3.15Å; D212-S215 WeakPolarHBondContact CB-OG 3.44Å; D212-S215 PolarHBondContact O-OG 2.85Å; D212-S215 PolarHBondContact OD2-N 3.33Å; D212-S215 VanDerWaalsContact OD2-N 3.11Å; D212-R216 WeakPolarHBondContact O-CG 3.42Å
213R47.9Very low50.2Low228 Ų22892.6 Ų92.686%0.8648%0.477SS*.THydrogen-bonded Turntrans-77.5-25.9-177.5-152.9175-179.1-174.80.3111.2
214T50.4Low49.1Very low112 Ų11295 Ų9569%0.68748%0.481SS*.THydrogen-bonded Turntrans-79.4-38.3177.625.40000113.1D212 R216D212-T214 PolarHBondContact OD1-N 3.38Å; D212-T214 PolarHBondContact OD1-OG1 2.95Å; D212-T214 PolarHBondContact OD2-OG1 3.15Å; T214-R216 PolarHBondContact O-N 3.19Å
215S46Very low47.7Very low6 Ų696.6 Ų96.64%0.04250%0.497CS..Hα-helixtrans-69.8-26.4177.965.40000114.5T209 D212 V217 G218 L219T209-S215 PolarHBondContact O-OG 2.91Å; D212-S215 WeakPolarHBondContact CB-OG 3.44Å; D212-S215 PolarHBondContact O-OG 2.85Å; D212-S215 PolarHBondContact OD2-N 3.33Å; D212-S215 VanDerWaalsContact OD2-N 3.11Å; S215-V217 PolarHBondContact O-N 3.44Å; S215-V217 VanDerWaalsContact O-N 3.15Å; S215-G218 PolarHBondContact O-N 3.1Å; S215-L219 PolarHBondContact O-N 3.17Å; S215-L219 VanDerWaalsContact O-N 3.08Å
216R43.3Very low46.5Very low149 Ų149103.5 Ų103.556%0.56255%0.547SS*.Hα-helixtrans-60.1-23.5179.6-84.9-177.1-175.6-161.11.3114.4S210 D212 T214S210-R216 PolarHBondContact O-NE 3.21Å; S210-R216 PolarHBondContact O-NH2 2.95Å; D212-R216 WeakPolarHBondContact O-CG 3.42Å; T214-R216 PolarHBondContact O-N 3.19Å
217V42.6Very low45.9Very low117 Ų117106.1 Ų106.171%0.70955%0.553SS**Hα-helixtrans-80-34.3179.7-175.80000111.3S215S215-V217 PolarHBondContact O-N 3.44Å; S215-V217 VanDerWaalsContact O-N 3.15Å
218G40.1Very low44.9Very low18 Ų18101.3 Ų101.319%0.18654%0.543CS..Hα-helixtrans-86.4-36.7179.700000114.3S215 T221S215-G218 PolarHBondContact O-N 3.1Å; G218-T221 PolarHBondContact O-N 3.47Å
219L39.3Very low44.1Very low53 Ų53104.7 Ų104.728%0.27756%0.555SS.*Hα-helixtrans-75.4-26.8-174.5-76162.9000114T209 S215 T221 A222 Y223T209-L219 HydrophobicContact CG2-CD1 4.24Å; S215-L219 PolarHBondContact O-N 3.17Å; S215-L219 VanDerWaalsContact O-N 3.08Å; L219-T221 PolarHBondContact O-N 2.99Å; L219-A222 PolarHBondContact O-N 3.24Å; L219-Y223 HydrophobicContact CD2-CD2 4.1Å; L219-Y223 HydrophobicContact CD2-CE2 3.64Å; L219-Y223 PolarHBondContact O-N 3.45Å
220K36.4Very low43.3Very low148 Ų148109.6 Ų109.664%0.64358%0.58SS**Hα-helixtrans-64.4-26.9177-84.8-172.3173-172.60113Q224K220-Q224 WeakPolarHBondContact O-CG 3.43Å
221T37.7Very low42.4Very low109 Ų109113 Ų11367%0.66959%0.592SS**Hα-helixtrans-84.6-25.7-177.7-30.80000112.3G218 L219G218-T221 PolarHBondContact O-N 3.47Å; L219-T221 PolarHBondContact O-N 2.99Å
222A38.7Very low41.4Very low62 Ų62111.7 Ų111.751%0.51258%0.584SS.*Hα-helixtrans-89.4-23.9-176.300000114.4L219L219-A222 PolarHBondContact O-N 3.24Å
223Y40.3Very low40.5Very low176 Ų176116.8 Ų116.869%0.6961%0.611SS**SBendtrans-104.92.5-175.7-75.8-85.7000114.8L219L219-Y223 HydrophobicContact CD2-CD2 4.1Å; L219-Y223 HydrophobicContact CD2-CE2 3.64Å; L219-Y223 PolarHBondContact O-N 3.45Å
224Q37.7Very low39.9Very low165 Ų165108.2 Ų108.277%0.77159%0.592SS**SBendtrans-96.37.7176.6-74.1-168.8-34.900114.1K220K220-Q224 WeakPolarHBondContact O-CG 3.43Å
225T33.8Very low39.1Very low118 Ų118107.9 Ų107.972%0.72458%0.584SS**  trans-123.338.7179.839.80000112.9
226S33.1Very low38.4Very low174 Ų174117.2 Ų117.2100%1.21763%0.633SS**  trans-140.60172.4-55.20000110.7

Retrieved 226 of 226 residues in 237.1 ms (Link to these results)

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