A0A077ZP36_TRITR Loading...

FUR domain containing protein

AlphaFold DB (Q32IP1), UniProt , Accession A0A077ZP36, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 148 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
1M47.9Very low84.9Confident225 Ų22582.9 Ų82.9100%1.10843%0.433SS*.  0121.80-74.3-178.6-121.900108.8D3M1-D3 PolarHBondContact O-N 3.14Å
2T61.7Low85.7Confident93 Ų9381.8 Ų81.857%0.57146%0.457SS*.  trans-64.3129.1170.1-54.50000107.6N4 A7T2-N4 PolarHBondContact O-N 3.18Å; T2-N4 PolarHBondContact O-OD1 3.03Å; T2-A7 HydrophobicContact CG2-CB 4.28Å
3D86.4Confident86.6Confident78 Ų7877.5 Ų77.542%0.41743%0.432SS..  trans-53.9117.2172.9160.342.7000109.6M1 N5 T6 A7M1-D3 PolarHBondContact O-N 3.14Å; D3-N5 PolarHBondContact O-N 3.29Å; D3-N5 VanDerWaalsContact O-N 3.13Å; D3-N5 WeakPolarHBondContact OD1-CB 3.3Å; D3-N5 PolarHBondContact OD1-N 2.86Å; D3-N5 VanDerWaalsContact OD1-N 3.13Å; D3-N5 PolarHBondContact OD1-ND2 3.18Å; D3-T6 WeakPolarHBondContact O-CA 3.34Å; D3-T6 WeakPolarHBondContact O-CB 3.33Å; D3-T6 PolarHBondContact O-N 3.26Å; D3-T6 WeakPolarHBondContact OD2-CB 3.48Å; D3-T6 PolarHBondContact OD2-N 2.98Å; D3-T6 PolarHBondContact OD2-OG1 3.06Å; D3-A7 PolarHBondContact O-N 3.27Å
4N89.3Confident87.4Confident25 Ų2583.4 Ų83.413%0.13445%0.451CS..Hα-helixtrans-55.7-31.6-177.4-77.2-6.7000111.9T2 A7 L8 L20 L23 Q27T2-N4 PolarHBondContact O-N 3.18Å; T2-N4 PolarHBondContact O-OD1 3.03Å; N4-A7 PolarHBondContact O-N 3.47Å; N4-L8 VanDerWaalsContact O-CG 3.3Å; N4-L8 WeakPolarHBondContact O-CG 3.37Å; N4-L8 PolarHBondContact O-N 2.87Å; N4-L8 VanDerWaalsContact O-N 3.07Å; N4-L20 HydrophobicContact CB-CD2 3.78Å; N4-L23 HydrophobicContact CB-CD2 3.65Å; N4-L23 HydrophobicContact CB-CG 4.34Å; N4-L23 WeakPolarHBondContact OD1-CD2 3.45Å; N4-Q27 PolarHBondContact ND2-OE1 3.32Å; N4-Q27 PolarHBondContact OD1-NE2 3.05Å; N4-Q27 PolarHBondContact OD1-OE1 2.89Å
5N90.7Very high88Confident55 Ų5580.7 Ų80.729%0.29444%0.438SS..Hα-helixtrans-65.1-43.9174.3-57-62.6000111.8D3 K9 V15 L20D3-N5 PolarHBondContact O-N 3.29Å; D3-N5 VanDerWaalsContact O-N 3.13Å; D3-N5 WeakPolarHBondContact OD1-CB 3.3Å; D3-N5 PolarHBondContact OD1-N 2.86Å; D3-N5 VanDerWaalsContact OD1-N 3.13Å; D3-N5 PolarHBondContact OD1-ND2 3.18Å; N5-K9 WeakPolarHBondContact O-CB 3.44Å; N5-K9 VanDerWaalsContact O-CG 3.29Å; N5-K9 WeakPolarHBondContact O-CG 3.42Å; N5-K9 PolarHBondContact O-N 3.29Å; N5-V15 HydrophobicContact CB-CG2 4.25Å; N5-V15 WeakPolarHBondContact OD1-CG1 3.45Å; N5-L20 WeakPolarHBondContact OD1-CD2 3.38Å
6T90.5Very high88.6Confident54 Ų5478.3 Ų78.333%0.33143%0.427SS..Hα-helixtrans-65.5-41.4177.6-64.50000111.5D3 K9 K10D3-T6 WeakPolarHBondContact O-CA 3.34Å; D3-T6 WeakPolarHBondContact O-CB 3.33Å; D3-T6 PolarHBondContact O-N 3.26Å; D3-T6 WeakPolarHBondContact OD2-CB 3.48Å; D3-T6 PolarHBondContact OD2-N 2.98Å; D3-T6 PolarHBondContact OD2-OG1 3.06Å; T6-K9 PolarHBondContact O-N 3.26Å; T6-K10 HydrophobicContact CG2-CD 4.2Å; T6-K10 HydrophobicContact CG2-CG 4.46Å; T6-K10 WeakPolarHBondContact O-CB 3.29Å; T6-K10 WeakPolarHBondContact O-CG 3.4Å; T6-K10 PolarHBondContact O-N 3.07Å
7A89.6Confident89.1Confident29 Ų2979.9 Ų79.924%0.2443%0.434CS..Hα-helixtrans-59.1-50.5175.900000111.5T2 D3 N4 K9 K10 A11 L23T2-A7 HydrophobicContact CG2-CB 4.28Å; D3-A7 PolarHBondContact O-N 3.27Å; N4-A7 PolarHBondContact O-N 3.47Å; A7-K9 PolarHBondContact O-N 3.3Å; A7-K10 PolarHBondContact O-N 3Å; A7-A11 PolarHBondContact O-N 2.93Å; A7-A11 VanDerWaalsContact O-N 3.08Å; A7-L23 HydrophobicContact CB-CD2 4.49Å
8L95.6Very high89.6Confident0 Ų077.3 Ų77.30%042%0.422CS..Hα-helixtrans-60.1-44.1177.9-70.4172.6000112.6N4 A11 G12 L13 V15 R19 L20 F62 I67N4-L8 VanDerWaalsContact O-CG 3.3Å; N4-L8 WeakPolarHBondContact O-CG 3.37Å; N4-L8 PolarHBondContact O-N 2.87Å; N4-L8 VanDerWaalsContact O-N 3.07Å; L8-A11 CarbonylContact O-C 3.57Å; L8-A11 PolarHBondContact O-N 2.57Å; L8-G12 PolarHBondContact O-N 2.98Å; L8-L13 CarbonylContact C-O 3.51Å; L8-L13 HydrophobicContact CB-CB 4.43Å; L8-L13 HydrophobicContact CD2-CB 4.2Å; L8-L13 HydrophobicContact CD2-CD1 4.05Å; L8-L13 PolarHBondContact O-N 3.48Å; L8-V15 HydrophobicContact CB-CG2 4.22Å; L8-V15 HydrophobicContact CD1-CG2 4.43Å; L8-R19 HydrophobicContact CD1-CB 3.84Å; L8-R19 HydrophobicContact CD2-CB 4.15Å; L8-L20 HydrophobicContact CD1-CD2 3.79Å; L8-L20 HydrophobicContact CD1-CG 4.32Å; L8-F62 HydrophobicContact CD2-CD1 4.46Å; L8-F62 HydrophobicContact CD2-CE1 3.47Å; L8-F62 VanDerWaalsContact CD2-CE1 3.47Å; L8-F62 HydrophobicContact CD2-CZ 3.79Å; L8-I67 HydrophobicContact CD2-CD1 4.07Å
9K94.8Very high90.1Very high147 Ų14774.6 Ų74.664%0.63941%0.405SS*.Hα-helixtrans-63.2-42.1178.4-74.7173.8-177.8175.60112.3N5 T6 A7 A11 G12 V15N5-K9 WeakPolarHBondContact O-CB 3.44Å; N5-K9 VanDerWaalsContact O-CG 3.29Å; N5-K9 WeakPolarHBondContact O-CG 3.42Å; N5-K9 PolarHBondContact O-N 3.29Å; T6-K9 PolarHBondContact O-N 3.26Å; A7-K9 PolarHBondContact O-N 3.3Å; K9-A11 VanDerWaalsContact C-N 3.25Å; K9-A11 PolarHBondContact O-N 3.31Å; K9-G12 PolarHBondContact O-N 2.9Å; K9-V15 HydrophobicContact CG-CG2 4.05Å
10K93.1Very high90.4Very high173 Ų17373 Ų7375%0.75240%0.396SS*.Hα-helixtrans-62.9-34.6176.6-76.5179.7177.6-177.80112T6 A7 G12T6-K10 HydrophobicContact CG2-CD 4.2Å; T6-K10 HydrophobicContact CG2-CG 4.46Å; T6-K10 WeakPolarHBondContact O-CB 3.29Å; T6-K10 WeakPolarHBondContact O-CG 3.4Å; T6-K10 PolarHBondContact O-N 3.07Å; A7-K10 PolarHBondContact O-N 3Å; K10-G12 PolarHBondContact O-N 2.92Å
11A93.9Very high90.8Very high33 Ų3371.4 Ų71.427%0.27339%0.385SS..THydrogen-bonded Turntrans-78.73.6174.500000113.9A7 L8 K9 L13 A65 I67A7-A11 PolarHBondContact O-N 2.93Å; A7-A11 VanDerWaalsContact O-N 3.08Å; L8-A11 CarbonylContact O-C 3.57Å; L8-A11 PolarHBondContact O-N 2.57Å; K9-A11 VanDerWaalsContact C-N 3.25Å; K9-A11 PolarHBondContact O-N 3.31Å; A11-L13 HydrophobicContact CB-CG 4.42Å; A11-L13 PolarHBondContact O-N 2.96Å; A11-A65 HydrophobicContact CB-CB 4.13Å; A11-I67 HydrophobicContact CB-CD1 3.63Å; A11-I67 HydrophobicContact CB-CG1 3.89Å
12G95.3Very high93.2Very high70 Ų7060.7 Ų60.772%0.72233%0.333SS*.THydrogen-bonded Turntrans73.311-17900000114.6L8 K9 K10L8-G12 PolarHBondContact O-N 2.98Å; K9-G12 PolarHBondContact O-N 2.9Å; K10-G12 PolarHBondContact O-N 2.92Å
13L96.8Very high94.9Very high26 Ų2656.4 Ų56.414%0.13631%0.306CS..PPolyproline II helixtrans-93.4134.6-178.5-63.2179000111.5L8 A11 V15 Q61 F62 A65 I67L8-L13 CarbonylContact C-O 3.51Å; L8-L13 HydrophobicContact CB-CB 4.43Å; L8-L13 HydrophobicContact CD2-CB 4.2Å; L8-L13 HydrophobicContact CD2-CD1 4.05Å; L8-L13 PolarHBondContact O-N 3.48Å; A11-L13 HydrophobicContact CB-CG 4.42Å; A11-L13 PolarHBondContact O-N 2.96Å; L13-V15 PolarHBondContact O-N 3.11Å; L13-Q61 HydrophobicContact CD2-CB 4.45Å; L13-F62 HydrophobicContact CD1-CD1 3.58Å; L13-F62 HydrophobicContact CD1-CE1 3.76Å; L13-A65 HydrophobicContact CD1-CB 4.11Å; L13-A65 HydrophobicContact CG-CB 4.36Å; L13-I67 HydrophobicContact CD1-CD1 3.68Å
14K97.3Very high95.3Very high159 Ų15956.5 Ų56.569%0.69130%0.304SS*.PPolyproline II helixtrans-59.5131.9170.3179.6-179.5179-179.70109.8T16 R19K14-T16 HydrophobicContact CD-CG2 4.23Å; K14-T16 HydrophobicContact CG-CG2 4.08Å; K14-T16 PolarHBondContact O-N 3.26Å; K14-R19 VanDerWaalsContact O-CD 3.27Å; K14-R19 WeakPolarHBondContact O-CD 3.48Å; K14-R19 PolarHBondContact O-NH1 3.38Å
15V97.3Very high95.7Very high44 Ų4455.3 Ų55.327%0.26730%0.298SS..PPolyproline II helixtrans-68.4122.9171.3179.50000109.4N5 L8 K9 L13 L20N5-V15 HydrophobicContact CB-CG2 4.25Å; N5-V15 WeakPolarHBondContact OD1-CG1 3.45Å; L8-V15 HydrophobicContact CB-CG2 4.22Å; L8-V15 HydrophobicContact CD1-CG2 4.43Å; K9-V15 HydrophobicContact CG-CG2 4.05Å; L13-V15 PolarHBondContact O-N 3.11Å; V15-L20 HydrophobicContact CG1-CD1 3.8Å; V15-L20 HydrophobicContact CG1-CD2 4.19Å; V15-L20 HydrophobicContact CG1-CG 4.1Å
16T97.8Very high96Very high42 Ų4252.9 Ų52.926%0.25829%0.285SS..  trans-143.1149.9179.261.40000109K14 R19 L20K14-T16 HydrophobicContact CD-CG2 4.23Å; K14-T16 HydrophobicContact CG-CG2 4.08Å; K14-T16 PolarHBondContact O-N 3.26Å; T16-R19 PolarHBondContact O-N 3.31Å; T16-R19 VanDerWaalsContact O-N 3.09Å; T16-R19 WeakPolarHBondContact OG1-CD 2.89Å; T16-R19 WeakPolarHBondContact OG1-CG 3.31Å; T16-L20 PolarHBondContact O-N 2.73Å
17L96.6Very high96.3Very high105 Ų10553.8 Ų53.855%0.5529%0.285SS..Hα-helixtrans-51.3-48.3179.4179.866.9000113.2R19 L20 K21L17-R19 VanDerWaalsContact C-N 3.32Å; L17-R19 PolarHBondContact O-N 3.36Å; L17-L20 PolarHBondContact O-N 2.91Å; L17-L20 VanDerWaalsContact O-N 3.11Å; L17-K21 HydrophobicContact CD1-CD 4.4Å; L17-K21 HydrophobicContact CD1-CG 3.83Å; L17-K21 HydrophobicContact CG-CG 4.21Å; L17-K21 WeakPolarHBondContact O-CG 3.41Å; L17-K21 PolarHBondContact O-N 3.45Å
18P98.3Very high96.5Very high34 Ų3454.5 Ų54.522%0.22128%0.284CS..Hα-helixtrans-59.4-38.9178.9-26.335.5000114.2K21 I22 I50 T54P18-K21 PolarHBondContact O-N 3.38Å; P18-I22 VanDerWaalsContact O-CB 3.31Å; P18-I22 WeakPolarHBondContact O-CB 3.42Å; P18-I22 WeakPolarHBondContact O-CD1 3.44Å; P18-I22 WeakPolarHBondContact O-CG1 3.44Å; P18-I22 PolarHBondContact O-N 2.88Å; P18-I50 HydrophobicContact CB-CD1 4.08Å; P18-I50 HydrophobicContact CB-CG1 4.25Å; P18-I50 HydrophobicContact CB-CG2 4.23Å; P18-I50 HydrophobicContact CG-CG1 4.33Å; P18-T54 HydrophobicContact CB-CG2 3.86Å; P18-T54 HydrophobicContact CG-CG2 4.28Å
19R98.3Very high96.3Very high25 Ų2559.9 Ų59.99%0.09432%0.318CS..Hα-helixtrans-66.2-40.6176.7-72.9175.5176.5142.4-1.1112.1L8 K14 T16 L17 L23 V58 F62L8-R19 HydrophobicContact CD1-CB 3.84Å; L8-R19 HydrophobicContact CD2-CB 4.15Å; K14-R19 VanDerWaalsContact O-CD 3.27Å; K14-R19 WeakPolarHBondContact O-CD 3.48Å; K14-R19 PolarHBondContact O-NH1 3.38Å; T16-R19 PolarHBondContact O-N 3.31Å; T16-R19 VanDerWaalsContact O-N 3.09Å; T16-R19 WeakPolarHBondContact OG1-CD 2.89Å; T16-R19 WeakPolarHBondContact OG1-CG 3.31Å; L17-R19 VanDerWaalsContact C-N 3.32Å; L17-R19 PolarHBondContact O-N 3.36Å; R19-L23 VanDerWaalsContact O-CB 3.23Å; R19-L23 WeakPolarHBondContact O-CB 3.32Å; R19-L23 PolarHBondContact O-N 3.14Å; R19-V58 HydrophobicContact CG-CG1 3.85Å; R19-V58 HydrophobicContact CG-CG2 4.04Å; R19-F62 HydrophobicContact CB-CE1 4.07Å; R19-F62 HydrophobicContact CB-CZ 3.83Å; R19-F62 HydrophobicContact CG-CE1 3.82Å; R19-F62 HydrophobicContact CG-CZ 4.01Å
20L97.4Very high96.1Very high42 Ų4260.1 Ų60.122%0.2233%0.327CS..Hα-helixtrans-65.7-43.1177.8-68.9174000111.3N4 N5 L8 V15 T16 L17 L23 E24N4-L20 HydrophobicContact CB-CD2 3.78Å; N5-L20 WeakPolarHBondContact OD1-CD2 3.38Å; L8-L20 HydrophobicContact CD1-CD2 3.79Å; L8-L20 HydrophobicContact CD1-CG 4.32Å; V15-L20 HydrophobicContact CG1-CD1 3.8Å; V15-L20 HydrophobicContact CG1-CD2 4.19Å; V15-L20 HydrophobicContact CG1-CG 4.1Å; T16-L20 PolarHBondContact O-N 2.73Å; L17-L20 PolarHBondContact O-N 2.91Å; L17-L20 VanDerWaalsContact O-N 3.11Å; L20-L23 PolarHBondContact O-N 3.09Å; L20-E24 WeakPolarHBondContact O-CB 3.35Å; L20-E24 PolarHBondContact O-N 3.41Å
21K97.6Very high96.2Very high40 Ų4052.9 Ų52.917%0.17430%0.296CS..Hα-helixtrans-69.1-41.3179.3-66.4-58.6-174.9162.90113.6L17 P18 L23 E24 V25 L43 E48 I50L17-K21 HydrophobicContact CD1-CD 4.4Å; L17-K21 HydrophobicContact CD1-CG 3.83Å; L17-K21 HydrophobicContact CG-CG 4.21Å; L17-K21 WeakPolarHBondContact O-CG 3.41Å; L17-K21 PolarHBondContact O-N 3.45Å; P18-K21 PolarHBondContact O-N 3.38Å; K21-L23 VanDerWaalsContact C-N 3.32Å; K21-L23 PolarHBondContact O-N 3.07Å; K21-E24 WeakPolarHBondContact CD-OE2 3.22Å; K21-E24 IonicContact NZ-OE2 2.87Å; K21-E24 PolarHBondContact NZ-OE2 3.33Å; K21-E24 WeakPolarHBondContact O-CB 3.16Å; K21-E24 PolarHBondContact O-N 3.14Å; K21-V25 WeakPolarHBondContact O-CG2 3.27Å; K21-V25 PolarHBondContact O-N 2.85Å; K21-L43 HydrophobicContact CB-CD2 3.99Å; K21-E48 HydrophobicContact CD-CG 4.34Å; K21-E48 WeakPolarHBondContact CD-OE1 3.23Å; K21-E48 WeakPolarHBondContact CE-OE1 3.39Å; K21-E48 HydrophobicContact CG-CG 4.34Å; K21-E48 IonicContact NZ-OE1 3.69Å; K21-E48 PolarHBondContact NZ-OE1 3.24Å; K21-I50 HydrophobicContact CB-CD1 3.73Å; K21-I50 HydrophobicContact CG-CD1 4.2Å
22I98.3Very high96.2Very high0 Ų054.4 Ų54.40%030%0.298CS..Hα-helixtrans-63.9-41.2174-69.8167000110.4P18 V25 L26 L39 L43 V55 V58 L59 F62P18-I22 VanDerWaalsContact O-CB 3.31Å; P18-I22 WeakPolarHBondContact O-CB 3.42Å; P18-I22 WeakPolarHBondContact O-CD1 3.44Å; P18-I22 WeakPolarHBondContact O-CG1 3.44Å; P18-I22 PolarHBondContact O-N 2.88Å; I22-V25 PolarHBondContact O-N 3.1Å; I22-L26 HydrophobicContact CG2-CD1 3.94Å; I22-L26 VanDerWaalsContact O-CG 3.28Å; I22-L26 WeakPolarHBondContact O-CG 3.31Å; I22-L26 PolarHBondContact O-N 2.91Å; I22-L39 HydrophobicContact CB-CD2 4.41Å; I22-L39 HydrophobicContact CG1-CD2 3.86Å; I22-L39 HydrophobicContact CG2-CD1 3.96Å; I22-L39 HydrophobicContact CG2-CD2 4.17Å; I22-L43 HydrophobicContact CG1-CD1 3.97Å; I22-V55 HydrophobicContact CD1-CG2 4.27Å; I22-V58 HydrophobicContact CB-CG1 4.22Å; I22-V58 HydrophobicContact CD1-CB 3.53Å; I22-V58 HydrophobicContact CD1-CG1 3.55Å; I22-V58 HydrophobicContact CD1-CG2 3.94Å; I22-V58 HydrophobicContact CG1-CG1 4.47Å; I22-V58 HydrophobicContact CG2-CG1 4.08Å; I22-L59 HydrophobicContact CG2-CD2 4.17Å; I22-F62 HydrophobicContact CB-CE2 4.41Å; I22-F62 HydrophobicContact CG2-CD2 4.36Å; I22-F62 HydrophobicContact CG2-CE2 3.88Å
23L97.2Very high96.2Very high4 Ų452.7 Ų52.72%0.02127%0.271CS..Hα-helixtrans-68.3-35.1176.5-172.257.2000112.6N4 A7 R19 L20 K21 L26 Q27 F62 I67 L82N4-L23 HydrophobicContact CB-CD2 3.65Å; N4-L23 HydrophobicContact CB-CG 4.34Å; N4-L23 WeakPolarHBondContact OD1-CD2 3.45Å; A7-L23 HydrophobicContact CB-CD2 4.49Å; R19-L23 VanDerWaalsContact O-CB 3.23Å; R19-L23 WeakPolarHBondContact O-CB 3.32Å; R19-L23 PolarHBondContact O-N 3.14Å; L20-L23 PolarHBondContact O-N 3.09Å; K21-L23 VanDerWaalsContact C-N 3.32Å; K21-L23 PolarHBondContact O-N 3.07Å; L23-L26 PolarHBondContact O-N 3.49Å; L23-Q27 WeakPolarHBondContact O-CG 3.41Å; L23-Q27 PolarHBondContact O-N 2.72Å; L23-Q27 PolarHBondContact O-OE1 2.82Å; L23-F62 HydrophobicContact CB-CE2 4.26Å; L23-F62 HydrophobicContact CB-CZ 4.48Å; L23-I67 HydrophobicContact CD1-CG2 4.25Å; L23-L82 HydrophobicContact CD1-CD2 3.6Å
24E96.4Very high96.2Very high80 Ų8051.7 Ų51.737%0.37427%0.266SS..Hα-helixtrans-60.2-48.1172.2-178.4177.7-169.800110.8L20 K21 Q27L20-E24 WeakPolarHBondContact O-CB 3.35Å; L20-E24 PolarHBondContact O-N 3.41Å; K21-E24 WeakPolarHBondContact CD-OE2 3.22Å; K21-E24 IonicContact NZ-OE2 2.87Å; K21-E24 PolarHBondContact NZ-OE2 3.33Å; K21-E24 WeakPolarHBondContact O-CB 3.16Å; K21-E24 PolarHBondContact O-N 3.14Å; E24-Q27 WeakPolarHBondContact O-CB 3.45Å; E24-Q27 PolarHBondContact O-N 3.36Å
25V97.6Very high96.2Very high0 Ų044.3 Ų44.30%023%0.234CC..Hα-helixtrans-62.3-45.1176.61730000112K21 I22 Q27 E28 N31 L39 R42 L43 M46K21-V25 WeakPolarHBondContact O-CG2 3.27Å; K21-V25 PolarHBondContact O-N 2.85Å; I22-V25 PolarHBondContact O-N 3.1Å; V25-Q27 PolarHBondContact O-N 2.92Å; V25-Q27 VanDerWaalsContact O-N 3.11Å; V25-E28 WeakPolarHBondContact O-CB 3.42Å; V25-E28 PolarHBondContact O-N 3.4Å; V25-N31 HydrophobicContact CG1-CB 4.19Å; V25-N31 WeakPolarHBondContact O-CB 3.38Å; V25-L39 HydrophobicContact CB-CG 4.44Å; V25-L39 HydrophobicContact CG1-CD1 4.33Å; V25-L39 HydrophobicContact CG1-CG 3.91Å; V25-R42 HydrophobicContact CG1-CB 4.14Å; V25-R42 HydrophobicContact CG1-CG 3.72Å; V25-R42 HydrophobicContact CG2-CG 4.05Å; V25-L43 HydrophobicContact CG2-CD2 3.77Å; V25-L43 HydrophobicContact CG2-CG 4.3Å; V25-M46 HydrophobicContact CG2-CE 4.39Å; V25-M46 HydrophobicContact CG2-SD 3.54Å; V25-M46 VanDerWaalsContact CG2-SD 3.54Å
26L97.3Very high96.2Very high4 Ų442.2 Ų42.22%0.02122%0.222CC..Hα-helixtrans-64-14.4178.2-72166000113.7I22 L23 V34 L39 L59 F62 V68 L82I22-L26 HydrophobicContact CG2-CD1 3.94Å; I22-L26 VanDerWaalsContact O-CG 3.28Å; I22-L26 WeakPolarHBondContact O-CG 3.31Å; I22-L26 PolarHBondContact O-N 2.91Å; L23-L26 PolarHBondContact O-N 3.49Å; L26-V34 HydrophobicContact CD2-CG1 3.56Å; L26-L39 HydrophobicContact CD1-CD1 4.47Å; L26-L39 HydrophobicContact CD2-CD1 3.89Å; L26-L39 HydrophobicContact CG-CD1 3.88Å; L26-L59 HydrophobicContact CD1-CD2 4.18Å; L26-F62 HydrophobicContact CD1-CD2 4.2Å; L26-F62 HydrophobicContact CD1-CE2 4.4Å; L26-V68 HydrophobicContact CD1-CG1 3.72Å; L26-L82 HydrophobicContact CB-CD2 4Å; L26-L82 HydrophobicContact CB-CG 4.16Å; L26-L82 HydrophobicContact CD1-CD2 4.44Å; L26-L82 WeakPolarHBondContact O-CD1 3.33Å
27Q95.3Very high96.1Very high73 Ų7343.8 Ų43.834%0.34123%0.226SC..THydrogen-bonded Turntrans-92.1-8.2175.9-73.7170-24.200112.9N4 L23 E24 V25 L82N4-Q27 PolarHBondContact ND2-OE1 3.32Å; N4-Q27 PolarHBondContact OD1-NE2 3.05Å; N4-Q27 PolarHBondContact OD1-OE1 2.89Å; L23-Q27 WeakPolarHBondContact O-CG 3.41Å; L23-Q27 PolarHBondContact O-N 2.72Å; L23-Q27 PolarHBondContact O-OE1 2.82Å; E24-Q27 WeakPolarHBondContact O-CB 3.45Å; E24-Q27 PolarHBondContact O-N 3.36Å; V25-Q27 PolarHBondContact O-N 2.92Å; V25-Q27 VanDerWaalsContact O-N 3.11Å; Q27-L82 HydrophobicContact CG-CD1 3.79Å
28E94.9Very high96.1Very high44 Ų4441.4 Ų41.421%0.20621%0.214CC..SBendtrans-74.2129.8174.8-61.8-178.116800109.5V25 D30 N31 H32 R42V25-E28 WeakPolarHBondContact O-CB 3.42Å; V25-E28 PolarHBondContact O-N 3.4Å; E28-D30 PolarHBondContact O-N 3.34Å; E28-N31 HydrophobicContact CB-CB 4.32Å; E28-N31 CarbonylContact O-C 3.59Å; E28-N31 WeakPolarHBondContact O-CA 3.43Å; E28-N31 PolarHBondContact O-N 3Å; E28-N31 PolarHBondContact OE2-ND2 2.95Å; E28-H32 PolarHBondContact O-N 3.27Å; E28-R42 IonicContact OE1-CZ 2.84Å; E28-R42 IonicContact OE1-NE 2.88Å; E28-R42 IonicContact OE1-NH2 3.69Å; E28-R42 PolarHBondContact OE1-NH2 3.47Å; E28-R42 IonicContact OE2-CZ 2.79Å; E28-R42 IonicContact OE2-NE 3.32Å; E28-R42 PolarHBondContact OE2-NE 2.84Å; E28-R42 IonicContact OE2-NH2 3.63Å; E28-R42 PolarHBondContact OE2-NH2 2.83Å
29P91.6Very high96.1Very high112 Ų11239.8 Ų39.873%0.72720%0.203SC*.G310 helixtrans-53.8-38.4-177.6-28.735.6000114.2N31 H32P29-N31 PolarHBondContact O-N 3.06Å; P29-H32 VanDerWaalsContact O-CB 3.31Å; P29-H32 WeakPolarHBondContact O-CB 3.13Å; P29-H32 PolarHBondContact O-N 2.96Å
30D90.6Very high96.1Very high153 Ų15342.2 Ų42.282%0.81821%0.213SC*.G310 helixtrans-71.2-12.9-179.4-55.1-28.7000113E28E28-D30 PolarHBondContact O-N 3.34Å
31N94.1Very high96.1Very high20 Ų2045.6 Ų45.611%0.10723%0.226CC..G310 helixtrans-111.519.5178.9-66.6-59.4000112.2V25 E28 P29 H33 V34V25-N31 HydrophobicContact CG1-CB 4.19Å; V25-N31 WeakPolarHBondContact O-CB 3.38Å; E28-N31 HydrophobicContact CB-CB 4.32Å; E28-N31 CarbonylContact O-C 3.59Å; E28-N31 WeakPolarHBondContact O-CA 3.43Å; E28-N31 PolarHBondContact O-N 3Å; E28-N31 PolarHBondContact OE2-ND2 2.95Å; P29-N31 PolarHBondContact O-N 3.06Å; N31-H33 PolarHBondContact O-N 3.31Å; N31-V34 HydrophobicContact CB-CB 4.31Å; N31-V34 HydrophobicContact CB-CG2 4.5Å
32H94.3Very high96.1Very high65 Ų6547.4 Ų47.430%0.30123%0.231SC..SBendtrans-54.5-41.9179.2-17656.4000112.2E28 P29 E81 Q84 E101E28-H32 PolarHBondContact O-N 3.27Å; P29-H32 VanDerWaalsContact O-CB 3.31Å; P29-H32 WeakPolarHBondContact O-CB 3.13Å; P29-H32 PolarHBondContact O-N 2.96Å; H32-E81 IonicContact CE1-OE2 3.78Å; H32-E81 IonicContact NE2-OE2 3.11Å; H32-E81 WeakPolarHBondContact O-CA 3.29Å; H32-E81 WeakPolarHBondContact O-CB 3.33Å; H32-Q84 PolarHBondContact CE1-NE2 2.65Å; H32-Q84 PolarHBondContact NE2-NE2 3.45Å; H32-E101 IonicContact CD2-OE1 3.68Å; H32-E101 IonicContact CE1-OE1 3.74Å; H32-E101 IonicContact NE2-OE1 3.91Å; H32-E101 PolarHBondContact NE2-OE1 3Å
33H95.7Very high96.1Very high35 Ų3547.4 Ų47.416%0.16223%0.231CC..SBendtrans-118.8105.2169.2-69.9103000109.7N31 V79 E81 H90 V99 E101N31-H33 PolarHBondContact O-N 3.31Å; H33-V79 HydrophobicContact CB-CG1 3.73Å; H33-E81 IonicContact NE2-OE2 3.82Å; H33-H90 AromaticContact NE2-CD2 3.45Å; H33-H90 PolarHBondContact NE2-CD2 3.34Å; H33-H90 AromaticContact NE2-NE2 3.27Å; H33-H90 PolarHBondContact NE2-NE2 2.91Å; H33-V99 HydrophobicContact CB-CB 3.86Å; H33-V99 HydrophobicContact CB-CG1 4.31Å; H33-V99 HydrophobicContact CB-CG2 4.06Å; H33-E101 IonicContact CE1-OE1 3.84Å; H33-E101 PolarHBondContact CE1-OE1 3.43Å; H33-E101 VanDerWaalsContact CE1-OE1 3.26Å; H33-E101 IonicContact NE2-OE1 2.78Å
34V96.7Very high96.1Very high5 Ų551.2 Ų51.23%0.0325%0.251CS..EExtended strand (participates in β ladder)trans-131.2139.7-172.771.50000112.5L26 N31 D38 L39 F80L26-V34 HydrophobicContact CD2-CG1 3.56Å; N31-V34 HydrophobicContact CB-CB 4.31Å; N31-V34 HydrophobicContact CB-CG2 4.5Å; V34-D38 HydrophobicContact CG2-CB 3.87Å; V34-L39 HydrophobicContact CG1-CB 4.24Å; V34-L39 HydrophobicContact CG1-CD1 3.92Å; V34-L39 HydrophobicContact CG2-CB 3.94Å; V34-F80 PolarHBondContact N-O 3.5Å; V34-F80 PolarHBondContact O-N 2.66Å
35S96.2Very high96.2Very high3 Ų353.3 Ų53.32%0.02127%0.265CS..EExtended strand (participates in β ladder)trans-78.5162.2170.5730000111.2E37 D38 L39 K77S35-E37 PolarHBondContact O-N 3.37Å; S35-D38 PolarHBondContact O-N 3Å; S35-D38 WeakPolarHBondContact OG-CB 3.27Å; S35-D38 PolarHBondContact OG-N 3.36Å; S35-D38 PolarHBondContact OG-OD2 3.4Å; S35-L39 VanDerWaalsContact O-CB 3.27Å; S35-L39 WeakPolarHBondContact O-CB 3.41Å; S35-L39 PolarHBondContact O-N 3.41Å; S35-K77 VanDerWaalsContact CB-CE 3.41Å
36A97.2Very high96.1Very high1 Ų155.8 Ų55.81%0.00828%0.277CS..Hα-helixtrans-61.4-34.7175.900000111.9Y40 V55 Y56 L59 F80A36-Y40 VanDerWaalsContact O-CB 3.31Å; A36-Y40 WeakPolarHBondContact O-CB 3.44Å; A36-Y40 PolarHBondContact O-N 3.02Å; A36-V55 HydrophobicContact CB-CG1 4.28Å; A36-Y56 HydrophobicContact CB-CD1 3.66Å; A36-Y56 HydrophobicContact CB-CE1 3.39Å; A36-Y56 HydrophobicContact CB-CE2 4.37Å; A36-Y56 HydrophobicContact CB-CG 4.26Å; A36-L59 HydrophobicContact CB-CD1 3.76Å; A36-F80 HydrophobicContact CB-CE2 4.33Å
37E96.4Very high96.2Very high74 Ų7458.6 Ų58.635%0.34631%0.307SS..Hα-helixtrans-71.7-42.9179.1-61.782.8172.800111.8S35 Y40 K41 Y56S35-E37 PolarHBondContact O-N 3.37Å; E37-Y40 WeakPolarHBondContact O-CB 3.17Å; E37-Y40 PolarHBondContact O-N 3.02Å; E37-K41 WeakPolarHBondContact O-CG 3.29Å; E37-K41 PolarHBondContact O-N 2.88Å; E37-Y56 PolarHBondContact OE1-OH 3.05Å
38D96.1Very high96.3Very high55 Ų5557 Ų5729%0.29430%0.3SS..Hα-helixtrans-70.9-37.5177.9-61.9-37.7000110.7V34 S35 Y40 K41 R42 K77V34-D38 HydrophobicContact CG2-CB 3.87Å; S35-D38 PolarHBondContact O-N 3Å; S35-D38 WeakPolarHBondContact OG-CB 3.27Å; S35-D38 PolarHBondContact OG-N 3.36Å; S35-D38 PolarHBondContact OG-OD2 3.4Å; D38-Y40 VanDerWaalsContact C-N 3.31Å; D38-Y40 PolarHBondContact O-N 2.98Å; D38-K41 PolarHBondContact O-N 2.88Å; D38-K41 IonicContact OD1-NZ 2.9Å; D38-K41 PolarHBondContact OD1-NZ 3.4Å; D38-R42 PolarHBondContact O-N 3.17Å; D38-K77 IonicContact OD2-NZ 3.52Å; D38-K77 PolarHBondContact OD2-NZ 3.49Å
39L98.1Very high96.4Very high0 Ų064.6 Ų64.60%034%0.335CS..Hα-helixtrans-61-42.2171.2-168.5151000111.2I22 V25 L26 V34 S35 R42 L43 V55 L59I22-L39 HydrophobicContact CB-CD2 4.41Å; I22-L39 HydrophobicContact CG1-CD2 3.86Å; I22-L39 HydrophobicContact CG2-CD1 3.96Å; I22-L39 HydrophobicContact CG2-CD2 4.17Å; V25-L39 HydrophobicContact CB-CG 4.44Å; V25-L39 HydrophobicContact CG1-CD1 4.33Å; V25-L39 HydrophobicContact CG1-CG 3.91Å; L26-L39 HydrophobicContact CD1-CD1 4.47Å; L26-L39 HydrophobicContact CD2-CD1 3.89Å; L26-L39 HydrophobicContact CG-CD1 3.88Å; V34-L39 HydrophobicContact CG1-CB 4.24Å; V34-L39 HydrophobicContact CG1-CD1 3.92Å; V34-L39 HydrophobicContact CG2-CB 3.94Å; S35-L39 VanDerWaalsContact O-CB 3.27Å; S35-L39 WeakPolarHBondContact O-CB 3.41Å; S35-L39 PolarHBondContact O-N 3.41Å; L39-R42 PolarHBondContact O-N 2.9Å; L39-L43 HydrophobicContact CD2-CD1 3.55Å; L39-L43 HydrophobicContact CD2-CG 4.03Å; L39-L43 WeakPolarHBondContact O-CG 3.35Å; L39-L43 PolarHBondContact O-N 3.05Å; L39-V55 HydrophobicContact CB-CG1 4.49Å; L39-V55 HydrophobicContact CD2-CG1 3.69Å; L39-V55 HydrophobicContact CD2-CG2 4.19Å; L39-L59 HydrophobicContact CD1-CD2 4.29Å
40Y98.4Very high96.7Very high77 Ų7759.8 Ų59.830%0.30230%0.304SS..Hα-helixtrans-62.8-43.4175.8170.1-118.3000112.5A36 E37 D38 R42 L43 I44 I50 L52 V55A36-Y40 VanDerWaalsContact O-CB 3.31Å; A36-Y40 WeakPolarHBondContact O-CB 3.44Å; A36-Y40 PolarHBondContact O-N 3.02Å; E37-Y40 WeakPolarHBondContact O-CB 3.17Å; E37-Y40 PolarHBondContact O-N 3.02Å; D38-Y40 VanDerWaalsContact C-N 3.31Å; D38-Y40 PolarHBondContact O-N 2.98Å; Y40-R42 VanDerWaalsContact C-N 3.32Å; Y40-R42 PolarHBondContact O-N 3.3Å; Y40-L43 PolarHBondContact O-N 2.85Å; Y40-I44 HydrophobicContact CD1-CD1 4.06Å; Y40-I44 HydrophobicContact CD2-CD1 4.31Å; Y40-I44 HydrophobicContact CD2-CG1 4.44Å; Y40-I44 HydrophobicContact CE1-CD1 3.52Å; Y40-I44 HydrophobicContact CE2-CD1 3.77Å; Y40-I44 HydrophobicContact CE2-CG1 3.95Å; Y40-I44 HydrophobicContact CG-CD1 4.44Å; Y40-I44 PolarHBondContact O-N 3.05Å; Y40-I50 WeakPolarHBondContact CD2-O 3.19Å; Y40-I50 VanDerWaalsContact CE2-O 3.3Å; Y40-I50 WeakPolarHBondContact CE2-O 3.3Å; Y40-L52 HydrophobicContact CD1-CB 4.03Å; Y40-L52 HydrophobicContact CD1-CD1 4.12Å; Y40-L52 HydrophobicContact CD1-CG 4.45Å; Y40-L52 HydrophobicContact CD2-CB 4.15Å; Y40-L52 HydrophobicContact CE1-CB 4.21Å; Y40-L52 HydrophobicContact CE2-CB 4.36Å; Y40-L52 HydrophobicContact CG-CB 3.98Å; Y40-L52 HydrophobicContact CG-CD1 3.93Å; Y40-L52 HydrophobicContact CG-CG 4.5Å; Y40-V55 HydrophobicContact CD2-CG2 4.47Å
41K97.8Very high97Very high113 Ų11354.3 Ų54.349%0.49128%0.283SS..Hα-helixtrans-58.8-45.4173.7-68.4170.1-163.6158.30110.9E37 D38 L43 I44 D45E37-K41 WeakPolarHBondContact O-CG 3.29Å; E37-K41 PolarHBondContact O-N 2.88Å; D38-K41 PolarHBondContact O-N 2.88Å; D38-K41 IonicContact OD1-NZ 2.9Å; D38-K41 PolarHBondContact OD1-NZ 3.4Å; K41-L43 VanDerWaalsContact C-N 3.31Å; K41-L43 PolarHBondContact O-N 3.26Å; K41-I44 WeakPolarHBondContact O-CB 3.44Å; K41-I44 PolarHBondContact O-N 3.42Å; K41-D45 PolarHBondContact O-N 3.07Å
42R97.9Very high97.2Very high77 Ų7756 Ų5629%0.29129%0.292SS..Hα-helixtrans-59.2-41178-17664.4-174.5113.67.5112.4V25 E28 D38 L39 Y40 D45 M46V25-R42 HydrophobicContact CG1-CB 4.14Å; V25-R42 HydrophobicContact CG1-CG 3.72Å; V25-R42 HydrophobicContact CG2-CG 4.05Å; E28-R42 IonicContact OE1-CZ 2.84Å; E28-R42 IonicContact OE1-NE 2.88Å; E28-R42 IonicContact OE1-NH2 3.69Å; E28-R42 PolarHBondContact OE1-NH2 3.47Å; E28-R42 IonicContact OE2-CZ 2.79Å; E28-R42 IonicContact OE2-NE 3.32Å; E28-R42 PolarHBondContact OE2-NE 2.84Å; E28-R42 IonicContact OE2-NH2 3.63Å; E28-R42 PolarHBondContact OE2-NH2 2.83Å; D38-R42 PolarHBondContact O-N 3.17Å; L39-R42 PolarHBondContact O-N 2.9Å; Y40-R42 VanDerWaalsContact C-N 3.32Å; Y40-R42 PolarHBondContact O-N 3.3Å; R42-D45 PolarHBondContact O-N 2.99Å; R42-M46 HydrophobicContact CG-SD 4.31Å; R42-M46 VanDerWaalsContact O-CG 3.29Å; R42-M46 WeakPolarHBondContact O-CG 3.28Å; R42-M46 PolarHBondContact O-N 2.88Å
43L98.3Very high97.4Very high0 Ų056.8 Ų56.80%031%0.309CS..Hα-helixtrans-63.4-39.1174.5-71.6172.4000112.5K21 I22 V25 L39 Y40 K41 M46 G47 E48 I50 V55K21-L43 HydrophobicContact CB-CD2 3.99Å; I22-L43 HydrophobicContact CG1-CD1 3.97Å; V25-L43 HydrophobicContact CG2-CD2 3.77Å; V25-L43 HydrophobicContact CG2-CG 4.3Å; L39-L43 HydrophobicContact CD2-CD1 3.55Å; L39-L43 HydrophobicContact CD2-CG 4.03Å; L39-L43 WeakPolarHBondContact O-CG 3.35Å; L39-L43 PolarHBondContact O-N 3.05Å; Y40-L43 PolarHBondContact O-N 2.85Å; K41-L43 VanDerWaalsContact C-N 3.31Å; K41-L43 PolarHBondContact O-N 3.26Å; L43-M46 PolarHBondContact O-N 3.21Å; L43-G47 PolarHBondContact O-N 3.12Å; L43-E48 HydrophobicContact CB-CB 4.27Å; L43-E48 HydrophobicContact CD2-CB 4.29Å; L43-E48 HydrophobicContact CD2-CG 4.2Å; L43-E48 WeakPolarHBondContact O-CB 3.45Å; L43-E48 PolarHBondContact O-N 3.26Å; L43-I50 HydrophobicContact CD1-CB 4.17Å; L43-I50 HydrophobicContact CD1-CD1 4.22Å; L43-I50 HydrophobicContact CD1-CG2 4.19Å; L43-I50 HydrophobicContact CD2-CD1 4.21Å; L43-V55 HydrophobicContact CD1-CG2 3.74Å
44I98.2Very high97.6Very high84 Ų8457 Ų5743%0.43131%0.313SS..Hα-helixtrans-61.5-45.4173.3-68.1162.1000110.5Y40 K41 M46 G47Y40-I44 HydrophobicContact CD1-CD1 4.06Å; Y40-I44 HydrophobicContact CD2-CD1 4.31Å; Y40-I44 HydrophobicContact CD2-CG1 4.44Å; Y40-I44 HydrophobicContact CE1-CD1 3.52Å; Y40-I44 HydrophobicContact CE2-CD1 3.77Å; Y40-I44 HydrophobicContact CE2-CG1 3.95Å; Y40-I44 HydrophobicContact CG-CD1 4.44Å; Y40-I44 PolarHBondContact O-N 3.05Å; K41-I44 WeakPolarHBondContact O-CB 3.44Å; K41-I44 PolarHBondContact O-N 3.42Å; I44-M46 PolarHBondContact O-N 3.42Å; I44-G47 WeakPolarHBondContact O-CA 3.31Å; I44-G47 PolarHBondContact O-N 3.37Å
45D97.3Very high97.7Very high124 Ų12456.8 Ų56.866%0.66331%0.312SS*.Hα-helixtrans-64.2-26.7-180-63.8-25.8000112.3K41 R42 G47K41-D45 PolarHBondContact O-N 3.07Å; R42-D45 PolarHBondContact O-N 2.99Å; D45-G47 VanDerWaalsContact C-N 3.29Å
46M96.6Very high97.8Very high52 Ų5260.6 Ų60.626%0.25633%0.326SS..THydrogen-bonded Turntrans-80.9-5171.9-66.7170.869.300113.7V25 R42 L43 I44 E48V25-M46 HydrophobicContact CG2-CE 4.39Å; V25-M46 HydrophobicContact CG2-SD 3.54Å; V25-M46 VanDerWaalsContact CG2-SD 3.54Å; R42-M46 HydrophobicContact CG-SD 4.31Å; R42-M46 VanDerWaalsContact O-CG 3.29Å; R42-M46 WeakPolarHBondContact O-CG 3.28Å; R42-M46 PolarHBondContact O-N 2.88Å; L43-M46 PolarHBondContact O-N 3.21Å; I44-M46 PolarHBondContact O-N 3.42Å; M46-E48 HydrophobicContact CB-CG 4.11Å
47G97.7Very high97.8Very high64 Ų6466.1 Ų66.166%0.6635%0.347SS*.THydrogen-bonded Turntrans77.418.7-177.200000114.6L43 I44 D45L43-G47 PolarHBondContact O-N 3.12Å; I44-G47 WeakPolarHBondContact O-CA 3.31Å; I44-G47 PolarHBondContact O-N 3.37Å; D45-G47 VanDerWaalsContact C-N 3.29Å
48E98Very high97.9Very high40 Ų4062.6 Ų62.619%0.18733%0.331CS..  trans-84.6130-179.2-60.6-68.9163.500111.7K21 L43 M46 I50K21-E48 HydrophobicContact CD-CG 4.34Å; K21-E48 WeakPolarHBondContact CD-OE1 3.23Å; K21-E48 WeakPolarHBondContact CE-OE1 3.39Å; K21-E48 HydrophobicContact CG-CG 4.34Å; K21-E48 IonicContact NZ-OE1 3.69Å; K21-E48 PolarHBondContact NZ-OE1 3.24Å; L43-E48 HydrophobicContact CB-CB 4.27Å; L43-E48 HydrophobicContact CD2-CB 4.29Å; L43-E48 HydrophobicContact CD2-CG 4.2Å; L43-E48 WeakPolarHBondContact O-CB 3.45Å; L43-E48 PolarHBondContact O-N 3.26Å; M46-E48 HydrophobicContact CB-CG 4.11Å; E48-I50 HydrophobicContact CB-CD1 4.12Å; E48-I50 HydrophobicContact CB-CG1 4.37Å; E48-I50 PolarHBondContact O-N 3.05Å
49E96.5Very high98Very high202 Ų20260 Ų6094%0.94432%0.317SS*.  trans-84.750.8179-62.5-174.5172.300112.6
50I98.2Very high98Very high12 Ų1263.3 Ų63.36%0.06233%0.334CS..  trans-105.6111.6-179.5-60.4164000109.5P18 K21 Y40 L43 E48 T54 V55P18-I50 HydrophobicContact CB-CD1 4.08Å; P18-I50 HydrophobicContact CB-CG1 4.25Å; P18-I50 HydrophobicContact CB-CG2 4.23Å; P18-I50 HydrophobicContact CG-CG1 4.33Å; K21-I50 HydrophobicContact CB-CD1 3.73Å; K21-I50 HydrophobicContact CG-CD1 4.2Å; Y40-I50 WeakPolarHBondContact CD2-O 3.19Å; Y40-I50 VanDerWaalsContact CE2-O 3.3Å; Y40-I50 WeakPolarHBondContact CE2-O 3.3Å; L43-I50 HydrophobicContact CD1-CB 4.17Å; L43-I50 HydrophobicContact CD1-CD1 4.22Å; L43-I50 HydrophobicContact CD1-CG2 4.19Å; L43-I50 HydrophobicContact CD2-CD1 4.21Å; E48-I50 HydrophobicContact CB-CD1 4.12Å; E48-I50 HydrophobicContact CB-CG1 4.37Å; E48-I50 PolarHBondContact O-N 3.05Å; I50-T54 HydrophobicContact CG2-CG2 3.82Å; I50-V55 HydrophobicContact CG2-CG2 4.06Å
51G98.1Very high98Very high37 Ų3762.1 Ų62.138%0.38133%0.332SS..  trans-69149.5179.100000114A53 T54 V55G51-A53 VanDerWaalsContact C-N 3.29Å; G51-A53 PolarHBondContact O-N 2.79Å; G51-T54 WeakPolarHBondContact O-CA 3.36Å; G51-T54 VanDerWaalsContact O-CB 3.29Å; G51-T54 WeakPolarHBondContact O-CB 3.4Å; G51-T54 PolarHBondContact O-N 2.84Å; G51-V55 PolarHBondContact O-N 3.42Å
52L98.3Very high98Very high57 Ų5756.8 Ų56.830%0.29831%0.308SS..Hα-helixtrans-51.7-40.2-179.5179.761.3000114Y40 T54 V55 Y56Y40-L52 HydrophobicContact CD1-CB 4.03Å; Y40-L52 HydrophobicContact CD1-CD1 4.12Å; Y40-L52 HydrophobicContact CD1-CG 4.45Å; Y40-L52 HydrophobicContact CD2-CB 4.15Å; Y40-L52 HydrophobicContact CE1-CB 4.21Å; Y40-L52 HydrophobicContact CE2-CB 4.36Å; Y40-L52 HydrophobicContact CG-CB 3.98Å; Y40-L52 HydrophobicContact CG-CD1 3.93Å; Y40-L52 HydrophobicContact CG-CG 4.5Å; L52-T54 PolarHBondContact O-N 2.72Å; L52-V55 WeakPolarHBondContact O-CA 3.29Å; L52-V55 WeakPolarHBondContact O-CB 3.49Å; L52-V55 PolarHBondContact O-N 2.85Å; L52-Y56 HydrophobicContact CD1-CD2 4.04Å; L52-Y56 HydrophobicContact CD1-CE2 3.66Å; L52-Y56 HydrophobicContact CD2-CE2 4.06Å; L52-Y56 HydrophobicContact CG-CD2 3.96Å; L52-Y56 HydrophobicContact CG-CE2 3.63Å; L52-Y56 WeakPolarHBondContact O-CD2 3.48Å; L52-Y56 PolarHBondContact O-N 2.79Å
53A98.4Very high98Very high81 Ų8155.5 Ų55.567%0.66931%0.307SS*.Hα-helixtrans-61.6-33175.900000113G51 R57G51-A53 VanDerWaalsContact C-N 3.29Å; G51-A53 PolarHBondContact O-N 2.79Å; A53-R57 WeakPolarHBondContact O-CB 3.34Å; A53-R57 PolarHBondContact O-N 3.19Å; A53-R57 VanDerWaalsContact O-N 3.14Å
54T98.6Very high98Very high39 Ų3962.3 Ų62.324%0.23934%0.343CS..Hα-helixtrans-71-37.3173.3-68.90000111.1P18 I50 G51 L52 R57 V58P18-T54 HydrophobicContact CB-CG2 3.86Å; P18-T54 HydrophobicContact CG-CG2 4.28Å; I50-T54 HydrophobicContact CG2-CG2 3.82Å; G51-T54 WeakPolarHBondContact O-CA 3.36Å; G51-T54 VanDerWaalsContact O-CB 3.29Å; G51-T54 WeakPolarHBondContact O-CB 3.4Å; G51-T54 PolarHBondContact O-N 2.84Å; L52-T54 PolarHBondContact O-N 2.72Å; T54-R57 PolarHBondContact O-N 3Å; T54-V58 HydrophobicContact CG2-CG2 4.21Å; T54-V58 WeakPolarHBondContact O-CB 3.11Å; T54-V58 WeakPolarHBondContact O-CG2 3.33Å; T54-V58 PolarHBondContact O-N 2.99Å
55V98.6Very high97.9Very high0 Ų060.1 Ų60.10%034%0.338CS..Hα-helixtrans-57.9-55.6174.1174.30000110.7I22 A36 L39 Y40 L43 I50 G51 L52 R57 V58 L59I22-V55 HydrophobicContact CD1-CG2 4.27Å; A36-V55 HydrophobicContact CB-CG1 4.28Å; L39-V55 HydrophobicContact CB-CG1 4.49Å; L39-V55 HydrophobicContact CD2-CG1 3.69Å; L39-V55 HydrophobicContact CD2-CG2 4.19Å; Y40-V55 HydrophobicContact CD2-CG2 4.47Å; L43-V55 HydrophobicContact CD1-CG2 3.74Å; I50-V55 HydrophobicContact CG2-CG2 4.06Å; G51-V55 PolarHBondContact O-N 3.42Å; L52-V55 WeakPolarHBondContact O-CA 3.29Å; L52-V55 WeakPolarHBondContact O-CB 3.49Å; L52-V55 PolarHBondContact O-N 2.85Å; V55-R57 VanDerWaalsContact C-N 3.32Å; V55-R57 PolarHBondContact O-N 2.84Å; V55-V58 PolarHBondContact O-N 3.01Å; V55-V58 VanDerWaalsContact O-N 3.14Å; V55-L59 HydrophobicContact CG1-CD1 3.7Å; V55-L59 HydrophobicContact CG1-CG 4.3Å; V55-L59 WeakPolarHBondContact O-CG 3.49Å; V55-L59 PolarHBondContact O-N 3.23Å
56Y98.2Very high97.8Very high84 Ų8456.4 Ų56.433%0.32933%0.329SS..Hα-helixtrans-55.8-45.6176.9-77-73.4000112.7A36 E37 L52 V58 L59 N60A36-Y56 HydrophobicContact CB-CD1 3.66Å; A36-Y56 HydrophobicContact CB-CE1 3.39Å; A36-Y56 HydrophobicContact CB-CE2 4.37Å; A36-Y56 HydrophobicContact CB-CG 4.26Å; E37-Y56 PolarHBondContact OE1-OH 3.05Å; L52-Y56 HydrophobicContact CD1-CD2 4.04Å; L52-Y56 HydrophobicContact CD1-CE2 3.66Å; L52-Y56 HydrophobicContact CD2-CE2 4.06Å; L52-Y56 HydrophobicContact CG-CD2 3.96Å; L52-Y56 HydrophobicContact CG-CE2 3.63Å; L52-Y56 WeakPolarHBondContact O-CD2 3.48Å; L52-Y56 PolarHBondContact O-N 2.79Å; Y56-V58 VanDerWaalsContact C-N 3.32Å; Y56-V58 PolarHBondContact O-N 3.11Å; Y56-L59 PolarHBondContact O-N 3.5Å; Y56-N60 WeakPolarHBondContact O-CB 3.49Å; Y56-N60 PolarHBondContact O-N 2.83Å; Y56-N60 PolarHBondContact O-OD1 3.13Å
57R98.4Very high97.8Very high116 Ų11655.2 Ų55.244%0.43832%0.324SS..Hα-helixtrans-62.1-40.6179.8-175.9-179.554.967.1-0.2111.8A53 T54 V55 Q61A53-R57 WeakPolarHBondContact O-CB 3.34Å; A53-R57 PolarHBondContact O-N 3.19Å; A53-R57 VanDerWaalsContact O-N 3.14Å; T54-R57 PolarHBondContact O-N 3Å; V55-R57 VanDerWaalsContact C-N 3.32Å; V55-R57 PolarHBondContact O-N 2.84Å; R57-Q61 WeakPolarHBondContact O-CG 3.21Å; R57-Q61 PolarHBondContact O-N 2.92Å; R57-Q61 VanDerWaalsContact O-N 3.14Å
58V98.5Very high97.8Very high1 Ų152.2 Ų52.21%0.00629%0.293CS..Hα-helixtrans-70.7-43.5178.7168.70000110.9R19 I22 T54 V55 Y56 N60 Q61 F62R19-V58 HydrophobicContact CG-CG1 3.85Å; R19-V58 HydrophobicContact CG-CG2 4.04Å; I22-V58 HydrophobicContact CB-CG1 4.22Å; I22-V58 HydrophobicContact CD1-CB 3.53Å; I22-V58 HydrophobicContact CD1-CG1 3.55Å; I22-V58 HydrophobicContact CD1-CG2 3.94Å; I22-V58 HydrophobicContact CG1-CG1 4.47Å; I22-V58 HydrophobicContact CG2-CG1 4.08Å; T54-V58 HydrophobicContact CG2-CG2 4.21Å; T54-V58 WeakPolarHBondContact O-CB 3.11Å; T54-V58 WeakPolarHBondContact O-CG2 3.33Å; T54-V58 PolarHBondContact O-N 2.99Å; V55-V58 PolarHBondContact O-N 3.01Å; V55-V58 VanDerWaalsContact O-N 3.14Å; Y56-V58 VanDerWaalsContact C-N 3.32Å; Y56-V58 PolarHBondContact O-N 3.11Å; V58-N60 VanDerWaalsContact C-N 3.34Å; V58-N60 PolarHBondContact O-N 2.88Å; V58-Q61 CarbonylContact O-C 3.58Å; V58-Q61 WeakPolarHBondContact O-CB 3.07Å; V58-Q61 PolarHBondContact O-N 3.29Å; V58-Q61 VanDerWaalsContact O-N 3.1Å; V58-F62 HydrophobicContact CG1-CD1 4.06Å; V58-F62 HydrophobicContact CG1-CD2 4.1Å; V58-F62 HydrophobicContact CG1-CE1 3.72Å; V58-F62 HydrophobicContact CG1-CE2 3.75Å; V58-F62 HydrophobicContact CG1-CG 4.26Å; V58-F62 HydrophobicContact CG1-CZ 3.56Å; V58-F62 WeakPolarHBondContact O-CG 3.38Å; V58-F62 PolarHBondContact O-N 3.17Å
59L98.5Very high97.7Very high0 Ų052.5 Ų52.50%030%0.297CS..Hα-helixtrans-60.1-43176.2-72.6171.6000111.7I22 L26 A36 L39 V55 Y56 Q61 F62 D63 F80I22-L59 HydrophobicContact CG2-CD2 4.17Å; L26-L59 HydrophobicContact CD1-CD2 4.18Å; A36-L59 HydrophobicContact CB-CD1 3.76Å; L39-L59 HydrophobicContact CD1-CD2 4.29Å; V55-L59 HydrophobicContact CG1-CD1 3.7Å; V55-L59 HydrophobicContact CG1-CG 4.3Å; V55-L59 WeakPolarHBondContact O-CG 3.49Å; V55-L59 PolarHBondContact O-N 3.23Å; Y56-L59 PolarHBondContact O-N 3.5Å; L59-Q61 VanDerWaalsContact C-N 3.32Å; L59-Q61 PolarHBondContact O-N 3.48Å; L59-F62 PolarHBondContact O-N 3.28Å; L59-D63 VanDerWaalsContact O-CB 3.31Å; L59-D63 WeakPolarHBondContact O-CB 3.4Å; L59-D63 PolarHBondContact O-N 2.96Å; L59-F80 HydrophobicContact CB-CD1 4.19Å; L59-F80 HydrophobicContact CB-CE1 3.78Å; L59-F80 HydrophobicContact CB-CE2 4.45Å; L59-F80 HydrophobicContact CB-CZ 3.89Å; L59-F80 HydrophobicContact CD1-CD2 3.85Å; L59-F80 HydrophobicContact CD1-CE1 4.48Å; L59-F80 HydrophobicContact CD1-CE2 3.74Å; L59-F80 HydrophobicContact CD1-CG 4.27Å; L59-F80 HydrophobicContact CD1-CZ 4.03Å; L59-F80 HydrophobicContact CD2-CB 4.28Å; L59-F80 HydrophobicContact CD2-CD1 4.18Å; L59-F80 HydrophobicContact CD2-CD2 4.45Å; L59-F80 HydrophobicContact CD2-CG 4.07Å; L59-F80 HydrophobicContact CG-CZ 4.49Å
60N98.1Very high97.7Very high69 Ų6945.6 Ų45.637%0.36926%0.262SS..Hα-helixtrans-60.1-41.3173.2-67.8-6.4000112Y56 V58 F62 D63 D64 R70Y56-N60 WeakPolarHBondContact O-CB 3.49Å; Y56-N60 PolarHBondContact O-N 2.83Å; Y56-N60 PolarHBondContact O-OD1 3.13Å; V58-N60 VanDerWaalsContact C-N 3.34Å; V58-N60 PolarHBondContact O-N 2.88Å; N60-F62 VanDerWaalsContact C-N 3.32Å; N60-F62 PolarHBondContact O-N 3.49Å; N60-D63 PolarHBondContact O-N 3.18Å; N60-D64 WeakPolarHBondContact O-CB 3.44Å; N60-D64 PolarHBondContact O-N 3.13Å; N60-R70 PolarHBondContact OD1-NH2 3.46Å
61Q98.4Very high97.6Very high53 Ų5345.6 Ų45.625%0.24826%0.262CS..Hα-helixtrans-69-30.6176.7-72.8172.5-22.900113.2L13 R57 V58 L59 A65L13-Q61 HydrophobicContact CD2-CB 4.45Å; R57-Q61 WeakPolarHBondContact O-CG 3.21Å; R57-Q61 PolarHBondContact O-N 2.92Å; R57-Q61 VanDerWaalsContact O-N 3.14Å; V58-Q61 CarbonylContact O-C 3.58Å; V58-Q61 WeakPolarHBondContact O-CB 3.07Å; V58-Q61 PolarHBondContact O-N 3.29Å; V58-Q61 VanDerWaalsContact O-N 3.1Å; L59-Q61 VanDerWaalsContact C-N 3.32Å; L59-Q61 PolarHBondContact O-N 3.48Å; Q61-A65 WeakPolarHBondContact O-CB 3.36Å; Q61-A65 PolarHBondContact O-N 2.79Å
62F98.3Very high97.4Very high0 Ų048.5 Ų48.50%027%0.269CS..Hα-helixtrans-72.9-40.3175-74.61.2000110.9L8 L13 R19 I22 L23 L26 V58 L59 N60 A65 G66 I67 V68L8-F62 HydrophobicContact CD2-CD1 4.46Å; L8-F62 HydrophobicContact CD2-CE1 3.47Å; L8-F62 VanDerWaalsContact CD2-CE1 3.47Å; L8-F62 HydrophobicContact CD2-CZ 3.79Å; L13-F62 HydrophobicContact CD1-CD1 3.58Å; L13-F62 HydrophobicContact CD1-CE1 3.76Å; R19-F62 HydrophobicContact CB-CE1 4.07Å; R19-F62 HydrophobicContact CB-CZ 3.83Å; R19-F62 HydrophobicContact CG-CE1 3.82Å; R19-F62 HydrophobicContact CG-CZ 4.01Å; I22-F62 HydrophobicContact CB-CE2 4.41Å; I22-F62 HydrophobicContact CG2-CD2 4.36Å; I22-F62 HydrophobicContact CG2-CE2 3.88Å; L23-F62 HydrophobicContact CB-CE2 4.26Å; L23-F62 HydrophobicContact CB-CZ 4.48Å; L26-F62 HydrophobicContact CD1-CD2 4.2Å; L26-F62 HydrophobicContact CD1-CE2 4.4Å; V58-F62 HydrophobicContact CG1-CD1 4.06Å; V58-F62 HydrophobicContact CG1-CD2 4.1Å; V58-F62 HydrophobicContact CG1-CE1 3.72Å; V58-F62 HydrophobicContact CG1-CE2 3.75Å; V58-F62 HydrophobicContact CG1-CG 4.26Å; V58-F62 HydrophobicContact CG1-CZ 3.56Å; V58-F62 WeakPolarHBondContact O-CG 3.38Å; V58-F62 PolarHBondContact O-N 3.17Å; L59-F62 PolarHBondContact O-N 3.28Å; N60-F62 VanDerWaalsContact C-N 3.32Å; N60-F62 PolarHBondContact O-N 3.49Å; F62-A65 CarbonylContact O-C 3.59Å; F62-A65 PolarHBondContact O-N 3.06Å; F62-G66 PolarHBondContact O-N 3.35Å; F62-I67 HydrophobicContact CB-CB 4Å; F62-I67 HydrophobicContact CB-CG2 4.33Å; F62-I67 HydrophobicContact CD1-CD1 3.9Å; F62-I67 HydrophobicContact CD2-CG2 4.25Å; F62-I67 HydrophobicContact CE1-CD1 4.24Å; F62-I67 HydrophobicContact CG-CB 4.29Å; F62-I67 HydrophobicContact CG-CD1 4.34Å; F62-I67 HydrophobicContact CG-CG2 4.23Å; F62-I67 PolarHBondContact O-N 3.3Å; F62-V68 HydrophobicContact CB-CB 4.39Å; F62-V68 HydrophobicContact CB-CG1 4.02Å; F62-V68 HydrophobicContact CB-CG2 3.64Å; F62-V68 HydrophobicContact CD2-CG1 4.19Å; F62-V68 PolarHBondContact O-N 3.38Å
63D97.4Very high97.1Very high51 Ų5146.6 Ų46.627%0.27326%0.258SS..Hα-helixtrans-61.7-52.2175.4-173.826.4000110.1L59 N60 A65 G66 V68 R70L59-D63 VanDerWaalsContact O-CB 3.31Å; L59-D63 WeakPolarHBondContact O-CB 3.4Å; L59-D63 PolarHBondContact O-N 2.96Å; N60-D63 PolarHBondContact O-N 3.18Å; D63-A65 PolarHBondContact O-N 3.4Å; D63-A65 VanDerWaalsContact O-N 3.12Å; D63-G66 PolarHBondContact O-N 3.49Å; D63-V68 HydrophobicContact CB-CG2 4Å; D63-R70 IonicContact OD2-CZ 2.82Å; D63-R70 VanDerWaalsContact OD2-CZ 3.32Å; D63-R70 IonicContact OD2-NE 3.02Å; D63-R70 PolarHBondContact OD2-NE 3.42Å; D63-R70 IonicContact OD2-NH2 3.45Å; D63-R70 PolarHBondContact OD2-NH2 3.08Å
64D97.5Very high96.5Very high142 Ų14249.4 Ų49.476%0.75926%0.258SS*.Hα-helixtrans-56.7-31.8174.8-70.9-21.4000113N60N60-D64 WeakPolarHBondContact O-CB 3.44Å; N60-D64 PolarHBondContact O-N 3.13Å
65A96.6Very high95.7Very high38 Ų3851.5 Ų51.531%0.31429%0.287SS..THydrogen-bonded Turntrans-920.4-179.200000113.9A11 L13 Q61 F62 D63 I67A11-A65 HydrophobicContact CB-CB 4.13Å; L13-A65 HydrophobicContact CD1-CB 4.11Å; L13-A65 HydrophobicContact CG-CB 4.36Å; Q61-A65 WeakPolarHBondContact O-CB 3.36Å; Q61-A65 PolarHBondContact O-N 2.79Å; F62-A65 CarbonylContact O-C 3.59Å; F62-A65 PolarHBondContact O-N 3.06Å; D63-A65 PolarHBondContact O-N 3.4Å; D63-A65 VanDerWaalsContact O-N 3.12Å; A65-I67 VanDerWaalsContact C-N 3.29Å; A65-I67 HydrophobicContact CB-CD1 4.43Å; A65-I67 HydrophobicContact CB-CG1 4.31Å; A65-I67 PolarHBondContact O-N 3.35Å
66G94.7Very high94.9Very high47 Ų4755 Ų5549%0.48532%0.323SS..THydrogen-bonded Turntrans65.827.1-178.100000114.4F62 D63 T83F62-G66 PolarHBondContact O-N 3.35Å; D63-G66 PolarHBondContact O-N 3.49Å; G66-T83 PolarHBondContact O-OG1 3.29Å
67I96.4Very high94.2Very high26 Ų2655.5 Ų55.513%0.13333%0.327CS..SBendtrans-83.9-37.6173.1-63.6177.8000110.5L8 A11 L13 L23 F62 A65 L82 T83L8-I67 HydrophobicContact CD2-CD1 4.07Å; A11-I67 HydrophobicContact CB-CD1 3.63Å; A11-I67 HydrophobicContact CB-CG1 3.89Å; L13-I67 HydrophobicContact CD1-CD1 3.68Å; L23-I67 HydrophobicContact CD1-CG2 4.25Å; F62-I67 HydrophobicContact CB-CB 4Å; F62-I67 HydrophobicContact CB-CG2 4.33Å; F62-I67 HydrophobicContact CD1-CD1 3.9Å; F62-I67 HydrophobicContact CD2-CG2 4.25Å; F62-I67 HydrophobicContact CE1-CD1 4.24Å; F62-I67 HydrophobicContact CG-CB 4.29Å; F62-I67 HydrophobicContact CG-CD1 4.34Å; F62-I67 HydrophobicContact CG-CG2 4.23Å; F62-I67 PolarHBondContact O-N 3.3Å; A65-I67 VanDerWaalsContact C-N 3.29Å; A65-I67 HydrophobicContact CB-CD1 4.43Å; A65-I67 HydrophobicContact CB-CG1 4.31Å; A65-I67 PolarHBondContact O-N 3.35Å; I67-L82 HydrophobicContact CG2-CD2 4.47Å; I67-T83 PolarHBondContact O-N 2.96Å; I67-T83 PolarHBondContact O-OG1 2.07Å
68V97.4Very high94Very high2 Ų251.4 Ų51.41%0.01232%0.316CS..EExtended strand (participates in β ladder)trans-122.2153.1176.5-59.80000110L26 F62 D63 F80 E81 L82 T83L26-V68 HydrophobicContact CD1-CG1 3.72Å; F62-V68 HydrophobicContact CB-CB 4.39Å; F62-V68 HydrophobicContact CB-CG1 4.02Å; F62-V68 HydrophobicContact CB-CG2 3.64Å; F62-V68 HydrophobicContact CD2-CG1 4.19Å; F62-V68 PolarHBondContact O-N 3.38Å; D63-V68 HydrophobicContact CB-CG2 4Å; V68-F80 HydrophobicContact CG2-CD1 4.04Å; V68-E81 CarbonylContact C-O 3.5Å; V68-E81 WeakPolarHBondContact CA-O 3.22Å; V68-E81 WeakPolarHBondContact CB-O 3.17Å; V68-L82 HydrophobicContact CG1-CD2 4.34Å; V68-T83 WeakPolarHBondContact CA-OG1 3.47Å; V68-T83 PolarHBondContact N-OG1 3.37Å; V68-T83 PolarHBondContact O-OG1 2.81Å
69T96.4Very high93.9Very high45 Ų4551.7 Ų51.728%0.27632%0.317SS..EExtended strand (participates in β ladder)trans-99.3136.2165.3-53.60000108.3F80 E81 T83T69-F80 WeakPolarHBondContact O-CA 3.42Å; T69-E81 PolarHBondContact N-O 2.93Å; T69-E81 PolarHBondContact O-N 3.14Å; T69-T83 PolarHBondContact N-OG1 3.47Å; T69-T83 PolarHBondContact OG1-OG1 3.49Å
70R96.9Very high93.8Very high57 Ų5751.7 Ų51.722%0.21532%0.318CS..EExtended strand (participates in β ladder)trans-99.8127.3170.5-177.8-162.1-54.2-90.9-10.6110.9N60 D63 N72 F80N60-R70 PolarHBondContact OD1-NH2 3.46Å; D63-R70 IonicContact OD2-CZ 2.82Å; D63-R70 VanDerWaalsContact OD2-CZ 3.32Å; D63-R70 IonicContact OD2-NE 3.02Å; D63-R70 PolarHBondContact OD2-NE 3.42Å; D63-R70 IonicContact OD2-NH2 3.45Å; D63-R70 PolarHBondContact OD2-NH2 3.08Å; R70-N72 WeakPolarHBondContact CD-OD1 3.35Å; R70-F80 HydrophobicContact CB-CD1 4.13Å; R70-F80 HydrophobicContact CB-CE1 4.05Å; R70-F80 HydrophobicContact CG-CD1 4.33Å; R70-F80 HydrophobicContact CG-CE1 3.95Å; R70-F80 HydrophobicContact CG-CZ 4.33Å; R70-F80 VanDerWaalsContact CZ-CE1 3.4Å
71H96.1Very high93.8Very high13 Ų1348.7 Ų48.76%0.0630%0.301CS..EExtended strand (participates in β ladder)trans-103.7132.5167.1-52.1-79.7000109.7F73 S78 V79 E81 H90 Y128H71-F73 HydrophobicContact CB-CD1 4.09Å; H71-F73 HydrophobicContact CB-CE1 3.47Å; H71-F73 VanDerWaalsContact CB-CE1 3.47Å; H71-F73 HydrophobicContact CB-CE2 4.3Å; H71-F73 HydrophobicContact CB-CZ 3.6Å; H71-S78 CarbonylContact O-C 3.53Å; H71-S78 VanDerWaalsContact O-CA 3.29Å; H71-S78 WeakPolarHBondContact O-CA 3.4Å; H71-V79 PolarHBondContact N-O 3.06Å; H71-V79 PolarHBondContact O-N 2.89Å; H71-E81 IonicContact CE1-OE1 3.75Å; H71-E81 WeakPolarHBondContact NE2-CG 3.49Å; H71-E81 IonicContact NE2-OE1 3.26Å; H71-E81 PolarHBondContact NE2-OE1 3.29Å; H71-E81 VanDerWaalsContact NE2-OE1 3.11Å; H71-H90 AromaticContact CE1-CE1 3.15Å; H71-H90 PolarHBondContact CE1-CE1 3.23Å; H71-H90 AromaticContact CE1-ND1 3.92Å; H71-H90 AromaticContact CE1-NE2 3.81Å; H71-H90 AromaticContact ND1-CE1 3.38Å; H71-H90 PolarHBondContact ND1-CE1 3.18Å; H71-H90 AromaticContact ND1-ND1 3.68Å; H71-H90 AromaticContact NE2-CE1 3.7Å; H71-H90 AromaticContact NE2-NE2 3.91Å; H71-Y128 HydrophobicContact CB-CE1 4.43Å
72N94.3Very high93.7Very high98 Ų9848.3 Ų48.352%0.52430%0.301SS..EExtended strand (participates in β ladder)trans-106.593.9176.1-64.4-57.8000108.5R70 S78R70-N72 WeakPolarHBondContact CD-OD1 3.35Å; N72-S78 PolarHBondContact OD1-OG 2.99Å
73F91Very high93.5Very high16 Ų1651.6 Ų51.67%0.0732%0.321CS..  trans-81.1166.3-179.8-60.9-34.8000111.7H71 G76 K77 V79 H90 I92 V99 Y128 Y130H71-F73 HydrophobicContact CB-CD1 4.09Å; H71-F73 HydrophobicContact CB-CE1 3.47Å; H71-F73 VanDerWaalsContact CB-CE1 3.47Å; H71-F73 HydrophobicContact CB-CE2 4.3Å; H71-F73 HydrophobicContact CB-CZ 3.6Å; F73-G76 PolarHBondContact O-N 3.47Å; F73-K77 PolarHBondContact N-O 2.99Å; F73-V79 HydrophobicContact CD2-CB 3.99Å; F73-V79 HydrophobicContact CD2-CG2 3.62Å; F73-V79 HydrophobicContact CE2-CB 3.57Å; F73-V79 HydrophobicContact CE2-CG1 4.05Å; F73-V79 HydrophobicContact CE2-CG2 3.58Å; F73-V79 HydrophobicContact CZ-CB 4.39Å; F73-H90 HydrophobicContact CE1-CB 4.13Å; F73-H90 HydrophobicContact CZ-CB 4.17Å; F73-I92 HydrophobicContact CD1-CD1 4.13Å; F73-I92 HydrophobicContact CD1-CG1 4.44Å; F73-I92 HydrophobicContact CD2-CG1 4.28Å; F73-I92 HydrophobicContact CE1-CD1 4.02Å; F73-I92 HydrophobicContact CE1-CG1 4.38Å; F73-I92 HydrophobicContact CE2-CG1 4.21Å; F73-I92 HydrophobicContact CG-CG1 4.4Å; F73-I92 HydrophobicContact CZ-CD1 4.34Å; F73-I92 HydrophobicContact CZ-CG1 4.27Å; F73-V99 HydrophobicContact CE2-CG1 4.31Å; F73-V99 HydrophobicContact CE2-CG2 3.71Å; F73-V99 HydrophobicContact CZ-CG1 4.07Å; F73-V99 HydrophobicContact CZ-CG2 4.31Å; F73-Y128 HydrophobicContact CD1-CD1 4.03Å; F73-Y128 HydrophobicContact CD1-CD2 4.07Å; F73-Y128 HydrophobicContact CD1-CE1 4.18Å; F73-Y128 HydrophobicContact CD1-CE2 4.19Å; F73-Y128 AromaticContact CD1-CG 3.99Å; F73-Y128 HydrophobicContact CD1-CG 3.99Å; F73-Y128 AromaticContact CE1-CD1 3.64Å; F73-Y128 HydrophobicContact CE1-CD1 3.64Å; F73-Y128 HydrophobicContact CE1-CD2 4.47Å; F73-Y128 AromaticContact CE1-CE1 3.66Å; F73-Y128 HydrophobicContact CE1-CE1 3.66Å; F73-Y128 HydrophobicContact CE1-CE2 4.46Å; F73-Y128 HydrophobicContact CE1-CG 4.08Å; F73-Y130 WeakPolarHBondContact CA-OH 3.36Å; F73-Y130 HydrophobicContact CB-CE1 4.18Å
74E85.5Confident93.1Very high141 Ų14152.3 Ų52.366%0.65932%0.322SS*.G310 helixtrans-55.3147.8176.1-169.3172.1-170.900111.7G76 Y130E74-G76 VanDerWaalsContact C-N 3.31Å; E74-Y130 HydrophobicContact CB-CD1 4.42Å; E74-Y130 HydrophobicContact CB-CE1 3.84Å; E74-Y130 HydrophobicContact CB-CE2 4.31Å; E74-Y130 PolarHBondContact N-OH 3.02Å
75G81.9Confident92.4Very high83 Ų8354.6 Ų54.686%0.85633%0.329SS*.G310 helixtrans83.32.9-175.300000114.6K77G75-K77 VanDerWaalsContact C-N 3.32Å
76G82.5Confident92.1Very high73 Ų7359.7 Ų59.775%0.75335%0.346SS*.G310 helixtrans80.810.8176.200000114.2F73 E74F73-G76 PolarHBondContact O-N 3.47Å; E74-G76 VanDerWaalsContact C-N 3.31Å
77K82.4Confident92Very high95 Ų9561.8 Ų61.841%0.41334%0.343SS..  trans-78.7120.7175-170.4176.1-179.5-178.70109.3S35 D38 F73 G75 V79S35-K77 VanDerWaalsContact CB-CE 3.41Å; D38-K77 IonicContact OD2-NZ 3.52Å; D38-K77 PolarHBondContact OD2-NZ 3.49Å; F73-K77 PolarHBondContact N-O 2.99Å; G75-K77 VanDerWaalsContact C-N 3.32Å; K77-V79 HydrophobicContact CG-CG2 4.45Å
78S94.5Very high92Very high30 Ų3061.7 Ų61.721%0.2134%0.341CS..EExtended strand (participates in β ladder)trans-88.6135.1167.1-61.70000110.3H71 N72H71-S78 CarbonylContact O-C 3.53Å; H71-S78 VanDerWaalsContact O-CA 3.29Å; H71-S78 WeakPolarHBondContact O-CA 3.4Å; N72-S78 PolarHBondContact OD1-OG 2.99Å
79V96.5Very high91.9Very high6 Ų661.7 Ų61.74%0.03634%0.341CS..EExtended strand (participates in β ladder)trans-120.5142.3173.1173.90000108.5H33 H71 F73 K77H33-V79 HydrophobicContact CB-CG1 3.73Å; H71-V79 PolarHBondContact N-O 3.06Å; H71-V79 PolarHBondContact O-N 2.89Å; F73-V79 HydrophobicContact CD2-CB 3.99Å; F73-V79 HydrophobicContact CD2-CG2 3.62Å; F73-V79 HydrophobicContact CE2-CB 3.57Å; F73-V79 HydrophobicContact CE2-CG1 4.05Å; F73-V79 HydrophobicContact CE2-CG2 3.58Å; F73-V79 HydrophobicContact CZ-CB 4.39Å; K77-V79 HydrophobicContact CG-CG2 4.45Å
80F97.9Very high91.9Very high1 Ų159.8 Ų59.80%0.00433%0.329CS..EExtended strand (participates in β ladder)trans-121.3143.8-176.4-57.5-98000110V34 A36 L59 V68 T69 R70V34-F80 PolarHBondContact N-O 3.5Å; V34-F80 PolarHBondContact O-N 2.66Å; A36-F80 HydrophobicContact CB-CE2 4.33Å; L59-F80 HydrophobicContact CB-CD1 4.19Å; L59-F80 HydrophobicContact CB-CE1 3.78Å; L59-F80 HydrophobicContact CB-CE2 4.45Å; L59-F80 HydrophobicContact CB-CZ 3.89Å; L59-F80 HydrophobicContact CD1-CD2 3.85Å; L59-F80 HydrophobicContact CD1-CE1 4.48Å; L59-F80 HydrophobicContact CD1-CE2 3.74Å; L59-F80 HydrophobicContact CD1-CG 4.27Å; L59-F80 HydrophobicContact CD1-CZ 4.03Å; L59-F80 HydrophobicContact CD2-CB 4.28Å; L59-F80 HydrophobicContact CD2-CD1 4.18Å; L59-F80 HydrophobicContact CD2-CD2 4.45Å; L59-F80 HydrophobicContact CD2-CG 4.07Å; L59-F80 HydrophobicContact CG-CZ 4.49Å; V68-F80 HydrophobicContact CG2-CD1 4.04Å; T69-F80 WeakPolarHBondContact O-CA 3.42Å; R70-F80 HydrophobicContact CB-CD1 4.13Å; R70-F80 HydrophobicContact CB-CE1 4.05Å; R70-F80 HydrophobicContact CG-CD1 4.33Å; R70-F80 HydrophobicContact CG-CE1 3.95Å; R70-F80 HydrophobicContact CG-CZ 4.33Å; R70-F80 VanDerWaalsContact CZ-CE1 3.4Å
81E96.9Very high91.9Very high5 Ų560.2 Ų60.22%0.02334%0.336CS..EExtended strand (participates in β ladder)trans-136.1160.3170.656157.5-176.200109.4H32 H33 V68 T69 H71 T83 Q84 H88H32-E81 IonicContact CE1-OE2 3.78Å; H32-E81 IonicContact NE2-OE2 3.11Å; H32-E81 WeakPolarHBondContact O-CA 3.29Å; H32-E81 WeakPolarHBondContact O-CB 3.33Å; H33-E81 IonicContact NE2-OE2 3.82Å; V68-E81 CarbonylContact C-O 3.5Å; V68-E81 WeakPolarHBondContact CA-O 3.22Å; V68-E81 WeakPolarHBondContact CB-O 3.17Å; T69-E81 PolarHBondContact N-O 2.93Å; T69-E81 PolarHBondContact O-N 3.14Å; H71-E81 IonicContact CE1-OE1 3.75Å; H71-E81 WeakPolarHBondContact NE2-CG 3.49Å; H71-E81 IonicContact NE2-OE1 3.26Å; H71-E81 PolarHBondContact NE2-OE1 3.29Å; H71-E81 VanDerWaalsContact NE2-OE1 3.11Å; E81-T83 PolarHBondContact O-N 3.1Å; E81-Q84 PolarHBondContact OE2-NE2 2.78Å; E81-H88 IonicContact OE1-CE1 3.45Å; E81-H88 PolarHBondContact OE1-CE1 3.11Å; E81-H88 IonicContact OE1-NE2 3.95Å; E81-H88 PolarHBondContact OE1-NE2 3.46Å; E81-H88 IonicContact OE2-CE1 3.55Å; E81-H88 PolarHBondContact OE2-CE1 2.76Å; E81-H88 IonicContact OE2-NE2 3.99Å
82L96.6Very high91.8Very high46 Ų4660.2 Ų60.224%0.24134%0.336CS..EExtended strand (participates in β ladder)trans-63.7136.9168.6-67174.2000109.6L23 L26 Q27 I67 V68 Q84L23-L82 HydrophobicContact CD1-CD2 3.6Å; L26-L82 HydrophobicContact CB-CD2 4Å; L26-L82 HydrophobicContact CB-CG 4.16Å; L26-L82 HydrophobicContact CD1-CD2 4.44Å; L26-L82 WeakPolarHBondContact O-CD1 3.33Å; Q27-L82 HydrophobicContact CG-CD1 3.79Å; I67-L82 HydrophobicContact CG2-CD2 4.47Å; V68-L82 HydrophobicContact CG1-CD2 4.34Å; L82-Q84 WeakPolarHBondContact O-CG 3.41Å; L82-Q84 PolarHBondContact O-N 3.44Å
83T94.4Very high91.8Very high69 Ų6955.9 Ų55.942%0.42331%0.314SS..PPolyproline II helixtrans-60.8116.6179.8-61.70000110.6G66 I67 V68 T69 E81G66-T83 PolarHBondContact O-OG1 3.29Å; I67-T83 PolarHBondContact O-N 2.96Å; I67-T83 PolarHBondContact O-OG1 2.07Å; V68-T83 WeakPolarHBondContact CA-OG1 3.47Å; V68-T83 PolarHBondContact N-OG1 3.37Å; V68-T83 PolarHBondContact O-OG1 2.81Å; T69-T83 PolarHBondContact N-OG1 3.47Å; T69-T83 PolarHBondContact OG1-OG1 3.49Å; E81-T83 PolarHBondContact O-N 3.1Å
84Q88Confident91.8Very high65 Ų6559.1 Ų59.130%0.30433%0.331SS..PPolyproline II helixtrans-91.2162.4179.9-54.1-167.135.300112.2H32 E81 L82 H88 E101H32-Q84 PolarHBondContact CE1-NE2 2.65Å; H32-Q84 PolarHBondContact NE2-NE2 3.45Å; E81-Q84 PolarHBondContact OE2-NE2 2.78Å; L82-Q84 WeakPolarHBondContact O-CG 3.41Å; L82-Q84 PolarHBondContact O-N 3.44Å; Q84-H88 PolarHBondContact NE2-CE1 3.49Å; Q84-H88 VanDerWaalsContact NE2-CE1 3.32Å; Q84-E101 PolarHBondContact NE2-OE1 3.42Å
85Q84.4Confident92.1Very high190 Ų19054.6 Ų54.689%0.88831%0.311SS*.SBendtrans-87.8-20.9173.3-65.9-174.4-6.200113.1
86H89.9Confident92.5Very high145 Ų14553 Ų5367%0.67129%0.287SS*.SBendtrans-99.5132.5-175.9-59.8-60.1000110H88H86-H88 PolarHBondContact O-ND1 3.05Å
87H91.7Very high92.9Very high91 Ų9151.3 Ų51.342%0.42127%0.269SS..  trans-67.4136.5171.5172.566.5000110D89 E108 H125H87-D89 IonicContact CE1-OD1 3.4Å; H87-D89 IonicContact NE2-OD1 3.97Å; H87-D89 IonicContact NE2-OD2 3.19Å; H87-E108 IonicContact CD2-OE1 2.93Å; H87-E108 PolarHBondContact CD2-OE1 2.78Å; H87-E108 IonicContact CE1-OE1 3.54Å; H87-E108 IonicContact NE2-OE1 3.83Å; H87-E108 PolarHBondContact NE2-OE1 2.78Å; H87-H125 AromaticContact CE1-CE1 3.13Å; H87-H125 PolarHBondContact CE1-CE1 2.99Å; H87-H125 AromaticContact CE1-ND1 3.95Å; H87-H125 AromaticContact CE1-NE2 3.26Å; H87-H125 PolarHBondContact CE1-NE2 3.45Å; H87-H125 VanDerWaalsContact CE1-NE2 3.26Å; H87-H125 AromaticContact NE2-CE1 3.1Å; H87-H125 PolarHBondContact NE2-CE1 3.07Å; H87-H125 AromaticContact NE2-NE2 3.29Å; H87-H125 PolarHBondContact NE2-NE2 3.19Å
88H96.2Very high93.3Very high24 Ų2450.3 Ų50.311%0.11127%0.265CS..  trans-152.1158.5172.162.3-93.4000109E81 Q84 H86 H90 E101 F102E81-H88 IonicContact OE1-CE1 3.45Å; E81-H88 PolarHBondContact OE1-CE1 3.11Å; E81-H88 IonicContact OE1-NE2 3.95Å; E81-H88 PolarHBondContact OE1-NE2 3.46Å; E81-H88 IonicContact OE2-CE1 3.55Å; E81-H88 PolarHBondContact OE2-CE1 2.76Å; E81-H88 IonicContact OE2-NE2 3.99Å; Q84-H88 PolarHBondContact NE2-CE1 3.49Å; Q84-H88 VanDerWaalsContact NE2-CE1 3.32Å; H86-H88 PolarHBondContact O-ND1 3.05Å; H88-H90 AromaticContact CD2-CD2 3.93Å; H88-H90 AromaticContact CD2-CE1 3.49Å; H88-H90 PolarHBondContact CD2-CE1 3.45Å; H88-H90 VanDerWaalsContact CD2-CE1 3.49Å; H88-H90 AromaticContact CD2-NE2 3.2Å; H88-H90 PolarHBondContact CD2-NE2 3.27Å; H88-H90 AromaticContact NE2-CD2 4Å; H88-H90 AromaticContact NE2-CE1 3.34Å; H88-H90 PolarHBondContact NE2-CE1 2.79Å; H88-H90 VanDerWaalsContact NE2-CE1 3.34Å; H88-H90 AromaticContact NE2-NE2 2.93Å; H88-H90 PolarHBondContact NE2-NE2 3.45Å; H88-E101 HydrophobicContact CB-CB 4.36Å; H88-E101 IonicContact CD2-OE1 3.34Å; H88-E101 IonicContact CE1-OE1 3.38Å; H88-E101 IonicContact ND1-OE1 3.42Å; H88-E101 IonicContact NE2-OE1 3.56Å; H88-E101 PolarHBondContact NE2-OE1 3.1Å; H88-F102 WeakPolarHBondContact CA-O 3.36Å
89D96.8Very high93.3Very high2 Ų249.8 Ų49.81%0.01126%0.26CS..EExtended strand (participates in β ladder)trans-111168.1174.2-66-48.8000110.3H87 E101 F102 H125 L127H87-D89 IonicContact CE1-OD1 3.4Å; H87-D89 IonicContact NE2-OD1 3.97Å; H87-D89 IonicContact NE2-OD2 3.19Å; D89-E101 CarbonylContact O-C 3.59Å; D89-E101 WeakPolarHBondContact O-CA 3.35Å; D89-F102 HydrophobicContact CB-CD1 4.19Å; D89-F102 HydrophobicContact CB-CD2 4.23Å; D89-F102 HydrophobicContact CB-CE1 3.72Å; D89-F102 HydrophobicContact CB-CE2 3.75Å; D89-F102 HydrophobicContact CB-CG 4.43Å; D89-F102 HydrophobicContact CB-CZ 3.47Å; D89-F102 VanDerWaalsContact CB-CZ 3.47Å; D89-F102 PolarHBondContact N-O 3.22Å; D89-F102 PolarHBondContact O-N 2.92Å; D89-H125 IonicContact OD1-CD2 3.98Å; D89-H125 PolarHBondContact OD1-CD2 3.26Å; D89-H125 IonicContact OD1-NE2 3.83Å; D89-H125 PolarHBondContact OD1-NE2 2.85Å; D89-H125 IonicContact OD2-NE2 2.68Å; D89-L127 HydrophobicContact CB-CB 4.12Å; D89-L127 HydrophobicContact CB-CD2 4.35Å; D89-L127 HydrophobicContact CB-CG 4.4Å; D89-L127 WeakPolarHBondContact OD1-CB 3.49Å
90H96.2Very high93.2Very high5 Ų551.3 Ų51.32%0.02327%0.268CS..EExtended strand (participates in β ladder)trans-120.4128.7-172.8-54.690.8000112.5H33 H71 F73 H88 I92 V99 I100 F102 L127 Y128 L129H33-H90 AromaticContact NE2-CD2 3.45Å; H33-H90 PolarHBondContact NE2-CD2 3.34Å; H33-H90 AromaticContact NE2-NE2 3.27Å; H33-H90 PolarHBondContact NE2-NE2 2.91Å; H71-H90 AromaticContact CE1-CE1 3.15Å; H71-H90 PolarHBondContact CE1-CE1 3.23Å; H71-H90 AromaticContact CE1-ND1 3.92Å; H71-H90 AromaticContact CE1-NE2 3.81Å; H71-H90 AromaticContact ND1-CE1 3.38Å; H71-H90 PolarHBondContact ND1-CE1 3.18Å; H71-H90 AromaticContact ND1-ND1 3.68Å; H71-H90 AromaticContact NE2-CE1 3.7Å; H71-H90 AromaticContact NE2-NE2 3.91Å; F73-H90 HydrophobicContact CE1-CB 4.13Å; F73-H90 HydrophobicContact CZ-CB 4.17Å; H88-H90 AromaticContact CD2-CD2 3.93Å; H88-H90 AromaticContact CD2-CE1 3.49Å; H88-H90 PolarHBondContact CD2-CE1 3.45Å; H88-H90 VanDerWaalsContact CD2-CE1 3.49Å; H88-H90 AromaticContact CD2-NE2 3.2Å; H88-H90 PolarHBondContact CD2-NE2 3.27Å; H88-H90 AromaticContact NE2-CD2 4Å; H88-H90 AromaticContact NE2-CE1 3.34Å; H88-H90 PolarHBondContact NE2-CE1 2.79Å; H88-H90 VanDerWaalsContact NE2-CE1 3.34Å; H88-H90 AromaticContact NE2-NE2 2.93Å; H88-H90 PolarHBondContact NE2-NE2 3.45Å; H90-I92 HydrophobicContact CB-CD1 4Å; H90-V99 HydrophobicContact CB-CG1 4.01Å; H90-I100 WeakPolarHBondContact CA-O 3.35Å; H90-F102 VanDerWaalsContact C-CE1 3.48Å; H90-L127 PolarHBondContact N-O 3.33Å; H90-Y128 HydrophobicContact CB-CD1 4.01Å; H90-Y128 AromaticContact ND1-CD1 3.97Å; H90-Y128 AromaticContact ND1-CE1 3.64Å; H90-Y128 CarbonylContact O-C 3.54Å; H90-Y128 WeakPolarHBondContact O-CA 3.31Å; H90-L129 PolarHBondContact O-N 3.01Å
91L95.6Very high93.1Very high67 Ų6754.7 Ų54.735%0.35128%0.284SS..EExtended strand (participates in β ladder)trans-106.8125.8166.4169.365.7000108.8I100 F102 L129L91-I100 HydrophobicContact CB-CB 4.24Å; L91-I100 HydrophobicContact CG-CD1 4.43Å; L91-I100 PolarHBondContact N-O 3.38Å; L91-I100 WeakPolarHBondContact O-CD1 3.17Å; L91-I100 PolarHBondContact O-N 2.74Å; L91-F102 HydrophobicContact CB-CD1 3.95Å; L91-F102 HydrophobicContact CB-CE1 4.01Å; L91-L129 CarbonylContact C-O 3.46Å; L91-L129 WeakPolarHBondContact CA-O 3.33Å; L91-L129 HydrophobicContact CB-CB 4.41Å; L91-L129 HydrophobicContact CD1-CB 3.63Å
92I94.5Very high93Very high12 Ų1256.8 Ų56.86%0.06229%0.293CS..EExtended strand (participates in β ladder)trans-114.8121.4-174-57.286.8000109F73 H90 L94 K98 V99 L129 Y130 G131F73-I92 HydrophobicContact CD1-CD1 4.13Å; F73-I92 HydrophobicContact CD1-CG1 4.44Å; F73-I92 HydrophobicContact CD2-CG1 4.28Å; F73-I92 HydrophobicContact CE1-CD1 4.02Å; F73-I92 HydrophobicContact CE1-CG1 4.38Å; F73-I92 HydrophobicContact CE2-CG1 4.21Å; F73-I92 HydrophobicContact CG-CG1 4.4Å; F73-I92 HydrophobicContact CZ-CD1 4.34Å; F73-I92 HydrophobicContact CZ-CG1 4.27Å; H90-I92 HydrophobicContact CB-CD1 4Å; I92-L94 PolarHBondContact O-N 2.93Å; I92-K98 WeakPolarHBondContact CA-O 3.44Å; I92-V99 HydrophobicContact CG1-CG2 4.49Å; I92-L129 WeakPolarHBondContact CD1-O 3.28Å; I92-L129 PolarHBondContact N-O 3.4Å; I92-Y130 HydrophobicContact CB-CD1 3.96Å; I92-Y130 HydrophobicContact CB-CE1 4.3Å; I92-Y130 HydrophobicContact CD1-CD1 4.19Å; I92-Y130 HydrophobicContact CD1-CE1 3.91Å; I92-Y130 HydrophobicContact CG1-CD1 4.39Å; I92-Y130 HydrophobicContact CG1-CE1 4.25Å; I92-Y130 HydrophobicContact CG2-CD1 4.41Å; I92-G131 PolarHBondContact O-N 3.35Å
93C93.5Very high93Very high8 Ų858.1 Ų58.15%0.05431%0.306CS..EExtended strand (participates in β ladder)trans-79.8119.2165.3-174.90000109.2D95 G97 K98 G131 C133C93-D95 PolarHBondContact O-N 3.2Å; C93-D95 PolarHBondContact SG-N 3.15Å; C93-D95 VanDerWaalsContact SG-N 3.44Å; C93-G97 WeakPolarHBondContact O-CA 3.31Å; C93-G97 PolarHBondContact O-N 3.11Å; C93-K98 PolarHBondContact N-O 3.04Å; C93-K98 VanDerWaalsContact N-O 3.1Å; C93-G131 CarbonylContact C-O 3.54Å; C93-G131 WeakPolarHBondContact CA-O 3.42Å; C93-C133 WeakPolarHBondContact CB-SG 3.35Å; C93-C133 WeakPolarHBondContact SG-CB 3.23Å; C93-C133 PolarHBondContact SG-N 3.26Å; C93-C133 VanDerWaalsContact SG-N 3.37Å; C93-C133 CovalentContact SG-SG 2.07Å; C93-C133 PolarHBondContact SG-SG 3.07Å
94L92Very high93.1Very high83 Ų8357.9 Ų57.944%0.43530%0.302SS..THydrogen-bonded Turntrans-68.6-16.6178.3-63.9176.5000112.7I92 Y130 G131I92-L94 PolarHBondContact O-N 2.93Å; L94-Y130 HydrophobicContact CD2-CD1 3.98Å; L94-G131 PolarHBondContact N-O 3.49Å
95D92.2Very high93.5Very high46 Ų4661.3 Ų61.325%0.24632%0.322CS..THydrogen-bonded Turntrans-81.2-52.6-179.9-57.6-43.1000112.1C93 H132 C133 R139C93-D95 PolarHBondContact O-N 3.2Å; C93-D95 PolarHBondContact SG-N 3.15Å; C93-D95 VanDerWaalsContact SG-N 3.44Å; D95-H132 IonicContact OD1-CE1 3.43Å; D95-H132 IonicContact OD1-CG 3.46Å; D95-H132 IonicContact OD1-ND1 3.19Å; D95-H132 PolarHBondContact OD1-ND1 2.98Å; D95-H132 VanDerWaalsContact OD2-CA 3.31Å; D95-H132 WeakPolarHBondContact OD2-CA 3.36Å; D95-H132 WeakPolarHBondContact OD2-CB 3.47Å; D95-H132 IonicContact OD2-CG 3.63Å; D95-H132 IonicContact OD2-ND1 2.79Å; D95-H132 PolarHBondContact OD2-ND1 3.48Å; D95-C133 HydrophobicContact CB-CB 4.47Å; D95-C133 WeakPolarHBondContact OD2-CB 3.15Å; D95-C133 PolarHBondContact OD2-N 3.38Å; D95-R139 PolarHBondContact O-NE 3.43Å; D95-R139 PolarHBondContact O-NH2 3.5Å
96C90.8Very high94.2Very high50 Ų5056.5 Ų56.534%0.33831%0.309SS..THydrogen-bonded Turntrans-99.2-15.4178.960.20000114.2K98 C138 R139 H145C96-K98 VanDerWaalsContact C-N 3.3Å; C96-K98 VanDerWaalsContact SG-CB 3.55Å; C96-K98 PolarHBondContact SG-N 3.34Å; C96-C138 HydrophobicContact CB-CB 4.36Å; C96-C138 WeakPolarHBondContact CB-SG 3.32Å; C96-R139 HydrophobicContact CB-CG 4.23Å; C96-H145 PolarHBondContact SG-NE2 3.49Å
97G89.6Confident94.6Very high37 Ų3752.4 Ų52.438%0.38129%0.292SS..  trans78.56.5-175.200000114.8C93C93-G97 WeakPolarHBondContact O-CA 3.31Å; C93-G97 PolarHBondContact O-N 3.11Å
98K91.4Very high94.9Very high74 Ų7448.6 Ų48.632%0.32228%0.275SS..  trans-62.5138.4176.4-169.2165.6-174.6-178.90110.1I92 C93 C96 I100 E142 H145I92-K98 WeakPolarHBondContact CA-O 3.44Å; C93-K98 PolarHBondContact N-O 3.04Å; C93-K98 VanDerWaalsContact N-O 3.1Å; C96-K98 VanDerWaalsContact C-N 3.3Å; C96-K98 VanDerWaalsContact SG-CB 3.55Å; C96-K98 PolarHBondContact SG-N 3.34Å; K98-I100 HydrophobicContact CG-CD1 4.42Å; K98-E142 PolarHBondContact NZ-O 2.88Å; K98-H145 HydrophobicContact CD-CB 4.13Å
99V94.1Very high95Very high20 Ų2049.3 Ų49.312%0.12128%0.284CS..EExtended strand (participates in β ladder)trans-106.9119.4176.7-1760000107.7H33 F73 H90 I92H33-V99 HydrophobicContact CB-CB 3.86Å; H33-V99 HydrophobicContact CB-CG1 4.31Å; H33-V99 HydrophobicContact CB-CG2 4.06Å; F73-V99 HydrophobicContact CE2-CG1 4.31Å; F73-V99 HydrophobicContact CE2-CG2 3.71Å; F73-V99 HydrophobicContact CZ-CG1 4.07Å; F73-V99 HydrophobicContact CZ-CG2 4.31Å; H90-V99 HydrophobicContact CB-CG1 4.01Å; I92-V99 HydrophobicContact CG1-CG2 4.49Å
100I94.3Very high95Very high38 Ų3855.9 Ų55.920%0.19531%0.309CS..EExtended strand (participates in β ladder)trans-105.9125.9178.9-58.593.7000108.1H90 L91 K98 H145H90-I100 WeakPolarHBondContact CA-O 3.35Å; L91-I100 HydrophobicContact CB-CB 4.24Å; L91-I100 HydrophobicContact CG-CD1 4.43Å; L91-I100 PolarHBondContact N-O 3.38Å; L91-I100 WeakPolarHBondContact O-CD1 3.17Å; L91-I100 PolarHBondContact O-N 2.74Å; K98-I100 HydrophobicContact CG-CD1 4.42Å; I100-H145 HydrophobicContact CD1-CB 4Å; I100-H145 HydrophobicContact CG1-CB 3.89Å
101E95.3Very high95.1Very high72 Ų7257.6 Ų57.634%0.33632%0.317SS..EExtended strand (participates in β ladder)trans-79.4140.2171.8-61.7-176.3165.100110.7H32 H33 Q84 H88 D89H32-E101 IonicContact CD2-OE1 3.68Å; H32-E101 IonicContact CE1-OE1 3.74Å; H32-E101 IonicContact NE2-OE1 3.91Å; H32-E101 PolarHBondContact NE2-OE1 3Å; H33-E101 IonicContact CE1-OE1 3.84Å; H33-E101 PolarHBondContact CE1-OE1 3.43Å; H33-E101 VanDerWaalsContact CE1-OE1 3.26Å; H33-E101 IonicContact NE2-OE1 2.78Å; Q84-E101 PolarHBondContact NE2-OE1 3.42Å; H88-E101 HydrophobicContact CB-CB 4.36Å; H88-E101 IonicContact CD2-OE1 3.34Å; H88-E101 IonicContact CE1-OE1 3.38Å; H88-E101 IonicContact ND1-OE1 3.42Å; H88-E101 IonicContact NE2-OE1 3.56Å; H88-E101 PolarHBondContact NE2-OE1 3.1Å; D89-E101 CarbonylContact O-C 3.59Å; D89-E101 WeakPolarHBondContact O-CA 3.35Å
102F95.9Very high95.2Very high49 Ų4961 Ų6122%0.21533%0.325CS..EExtended strand (participates in β ladder)trans-145.8168.217072.5-87.2000111.3H88 D89 H90 L91 I107 L127 L129H88-F102 WeakPolarHBondContact CA-O 3.36Å; D89-F102 HydrophobicContact CB-CD1 4.19Å; D89-F102 HydrophobicContact CB-CD2 4.23Å; D89-F102 HydrophobicContact CB-CE1 3.72Å; D89-F102 HydrophobicContact CB-CE2 3.75Å; D89-F102 HydrophobicContact CB-CG 4.43Å; D89-F102 HydrophobicContact CB-CZ 3.47Å; D89-F102 VanDerWaalsContact CB-CZ 3.47Å; D89-F102 PolarHBondContact N-O 3.22Å; D89-F102 PolarHBondContact O-N 2.92Å; H90-F102 VanDerWaalsContact C-CE1 3.48Å; L91-F102 HydrophobicContact CB-CD1 3.95Å; L91-F102 HydrophobicContact CB-CE1 4.01Å; F102-I107 HydrophobicContact CE2-CD1 4.39Å; F102-L127 HydrophobicContact CE2-CD2 4.15Å; F102-L127 HydrophobicContact CZ-CD2 3.9Å; F102-L127 HydrophobicContact CZ-CG 4.26Å; F102-L129 HydrophobicContact CE1-CD1 3.9Å; F102-L129 HydrophobicContact CE1-CG 4.16Å; F102-L129 HydrophobicContact CE2-CD1 4.35Å; F102-L129 HydrophobicContact CZ-CD1 3.56Å; F102-L129 HydrophobicContact CZ-CG 3.93Å
103S95.7Very high95.4Very high73 Ų7365.6 Ų65.651%0.5135%0.346SS..  trans-149.3138.6171.3-172.10000108.2
104D97.3Very high95.7Very high64 Ų6469.1 Ų69.134%0.34236%0.364SS..  trans-138.2114.9-179.1-177.7-75.6000111.3S106 I107 E108D104-S106 PolarHBondContact O-N 3.46Å; D104-S106 VanDerWaalsContact O-N 3.14Å; D104-S106 VanDerWaalsContact OD1-CA 3.28Å; D104-S106 WeakPolarHBondContact OD1-CA 3.49Å; D104-S106 WeakPolarHBondContact OD1-CB 3.35Å; D104-S106 PolarHBondContact OD1-N 3.19Å; D104-I107 HydrophobicContact CB-CB 4.16Å; D104-I107 HydrophobicContact CB-CD1 3.92Å; D104-I107 HydrophobicContact CB-CG1 4Å; D104-I107 PolarHBondContact O-N 3.16Å; D104-I107 VanDerWaalsContact O-N 3.15Å; D104-I107 PolarHBondContact OD1-N 3.46Å; D104-E108 WeakPolarHBondContact O-CG 3.39Å; D104-E108 PolarHBondContact O-N 2.75Å
105D97.2Very high96Very high138 Ų13865.7 Ų65.774%0.73835%0.347SS*.Hα-helixtrans-58.7-29.5-177.2-76.9-23.1000113.6A109D105-A109 VanDerWaalsContact O-CB 3.26Å; D105-A109 WeakPolarHBondContact O-CB 3.47Å; D105-A109 PolarHBondContact O-N 3.34Å
106S98.2Very high96.3Very high88 Ų8866.7 Ų66.762%0.61536%0.362SS*.Hα-helixtrans-73.8-42.1179.8-50.60000111D104 R110D104-S106 PolarHBondContact O-N 3.46Å; D104-S106 VanDerWaalsContact O-N 3.14Å; D104-S106 VanDerWaalsContact OD1-CA 3.28Å; D104-S106 WeakPolarHBondContact OD1-CA 3.49Å; D104-S106 WeakPolarHBondContact OD1-CB 3.35Å; D104-S106 PolarHBondContact OD1-N 3.19Å; S106-R110 VanDerWaalsContact O-CB 3.32Å; S106-R110 WeakPolarHBondContact O-CB 3.34Å; S106-R110 PolarHBondContact O-N 2.91Å
107I98Very high96.6Very high60 Ų6072.6 Ų72.631%0.30838%0.382SS..Hα-helixtrans-60.6-50.1173.1-66.2-179.6000109.5F102 D104 A109 R110 Q111 L127F102-I107 HydrophobicContact CE2-CD1 4.39Å; D104-I107 HydrophobicContact CB-CB 4.16Å; D104-I107 HydrophobicContact CB-CD1 3.92Å; D104-I107 HydrophobicContact CB-CG1 4Å; D104-I107 PolarHBondContact O-N 3.16Å; D104-I107 VanDerWaalsContact O-N 3.15Å; D104-I107 PolarHBondContact OD1-N 3.46Å; I107-A109 PolarHBondContact O-N 3.05Å; I107-R110 PolarHBondContact O-N 3.04Å; I107-R110 VanDerWaalsContact O-N 3.12Å; I107-Q111 HydrophobicContact CG2-CG 4.45Å; I107-Q111 WeakPolarHBondContact O-CG 3.46Å; I107-Q111 PolarHBondContact O-N 3.5Å; I107-L127 HydrophobicContact CD1-CD2 4.19Å; I107-L127 HydrophobicContact CG2-CD2 3.78Å
108E97.7Very high97.1Very high11 Ų1176.9 Ų76.95%0.05139%0.392CS..Hα-helixtrans-56.5-48178.7-71.6-54142.100112.7H87 D104 R110 R112 H125H87-E108 IonicContact CD2-OE1 2.93Å; H87-E108 PolarHBondContact CD2-OE1 2.78Å; H87-E108 IonicContact CE1-OE1 3.54Å; H87-E108 IonicContact NE2-OE1 3.83Å; H87-E108 PolarHBondContact NE2-OE1 2.78Å; D104-E108 WeakPolarHBondContact O-CG 3.39Å; D104-E108 PolarHBondContact O-N 2.75Å; E108-R110 VanDerWaalsContact C-N 3.32Å; E108-R110 PolarHBondContact O-N 2.88Å; E108-R112 WeakPolarHBondContact O-CG 3.24Å; E108-R112 PolarHBondContact O-N 2.81Å; E108-R112 IonicContact OE2-NH2 3.48Å; E108-R112 PolarHBondContact OE2-NH2 3.01Å; E108-H125 IonicContact OE1-CE1 3.5Å; E108-H125 PolarHBondContact OE1-CE1 3.17Å; E108-H125 IonicContact OE1-NE2 3.51Å; E108-H125 PolarHBondContact OE1-NE2 3.37Å; E108-H125 IonicContact OE2-CE1 3.57Å; E108-H125 PolarHBondContact OE2-CE1 3.38Å
109A97.9Very high97.4Very high38 Ų3876.9 Ų76.931%0.31441%0.412SS..Hα-helixtrans-60.4-44176.700000111.1D105 I107 Q111 R112 E113D105-A109 VanDerWaalsContact O-CB 3.26Å; D105-A109 WeakPolarHBondContact O-CB 3.47Å; D105-A109 PolarHBondContact O-N 3.34Å; I107-A109 PolarHBondContact O-N 3.05Å; A109-Q111 PolarHBondContact O-N 3.32Å; A109-R112 PolarHBondContact O-N 2.68Å; A109-E113 WeakPolarHBondContact O-CG 3.33Å; A109-E113 PolarHBondContact O-N 3.09Å
110R98.3Very high97.6Very high141 Ų14180.8 Ų80.853%0.53243%0.432SS..Hα-helixtrans-66.3-40.3-176.8-172.266-155.4167.3-5.1112.8S106 I107 E108 R112 E113 I114S106-R110 VanDerWaalsContact O-CB 3.32Å; S106-R110 WeakPolarHBondContact O-CB 3.34Å; S106-R110 PolarHBondContact O-N 2.91Å; I107-R110 PolarHBondContact O-N 3.04Å; I107-R110 VanDerWaalsContact O-N 3.12Å; E108-R110 VanDerWaalsContact C-N 3.32Å; E108-R110 PolarHBondContact O-N 2.88Å; R110-R112 VanDerWaalsContact C-N 3.34Å; R110-R112 PolarHBondContact O-N 3.2Å; R110-E113 IonicContact CZ-OE2 3.74Å; R110-E113 IonicContact NE-OE2 3.37Å; R110-E113 IonicContact NH1-OE2 2.68Å; R110-E113 PolarHBondContact NH1-OE2 3.47Å; R110-E113 PolarHBondContact O-N 2.93Å; R110-I114 HydrophobicContact CG-CD1 4.11Å; R110-I114 VanDerWaalsContact O-CG1 3.28Å; R110-I114 WeakPolarHBondContact O-CG1 3.49Å; R110-I114 PolarHBondContact O-N 2.79Å
111Q98.2Very high97.8Very high41 Ų4189.8 Ų89.819%0.19246%0.463CS..Hα-helixtrans-60.6-43.6175.1-67.31725.700111.5I107 A109 E113 I114 A115 L122 H125I107-Q111 HydrophobicContact CG2-CG 4.45Å; I107-Q111 WeakPolarHBondContact O-CG 3.46Å; I107-Q111 PolarHBondContact O-N 3.5Å; A109-Q111 PolarHBondContact O-N 3.32Å; Q111-E113 PolarHBondContact O-N 3.29Å; Q111-I114 PolarHBondContact O-N 3.1Å; Q111-A115 PolarHBondContact O-N 3.14Å; Q111-L122 HydrophobicContact CB-CD2 4.21Å; Q111-H125 PolarHBondContact NE2-CD2 3.39Å; Q111-H125 PolarHBondContact NE2-NE2 2.83Å; Q111-H125 PolarHBondContact OE1-CE1 3.45Å; Q111-H125 VanDerWaalsContact OE1-CG 3.23Å; Q111-H125 PolarHBondContact OE1-ND1 3.38Å; Q111-H125 PolarHBondContact OE1-NE2 2.99Å
112R97.9Very high97.8Very high139 Ų13989.7 Ų89.753%0.52547%0.465SS..Hα-helixtrans-62.3-42.7176.8-66.8174.6-161.3122.97.5112E108 A109 R110 I114 A115 A116 L122E108-R112 WeakPolarHBondContact O-CG 3.24Å; E108-R112 PolarHBondContact O-N 2.81Å; E108-R112 IonicContact OE2-NH2 3.48Å; E108-R112 PolarHBondContact OE2-NH2 3.01Å; A109-R112 PolarHBondContact O-N 2.68Å; R110-R112 VanDerWaalsContact C-N 3.34Å; R110-R112 PolarHBondContact O-N 3.2Å; R112-I114 PolarHBondContact O-N 3.13Å; R112-A115 PolarHBondContact O-N 3.48Å; R112-A116 WeakPolarHBondContact O-CB 3.35Å; R112-A116 PolarHBondContact O-N 3.39Å; R112-L122 HydrophobicContact CG-CD2 4.14Å
113E98.4Very high97.8Very high107 Ų10793.3 Ų93.350%0.549%0.491SS..Hα-helixtrans-60.8-42.8175.5-72.2176.2174.900112.3A109 R110 Q111 A116 K117A109-E113 WeakPolarHBondContact O-CG 3.33Å; A109-E113 PolarHBondContact O-N 3.09Å; R110-E113 IonicContact CZ-OE2 3.74Å; R110-E113 IonicContact NE-OE2 3.37Å; R110-E113 IonicContact NH1-OE2 2.68Å; R110-E113 PolarHBondContact NH1-OE2 3.47Å; R110-E113 PolarHBondContact O-N 2.93Å; Q111-E113 PolarHBondContact O-N 3.29Å; E113-A116 PolarHBondContact O-N 3.26Å; E113-K117 WeakPolarHBondContact O-CB 3.36Å; E113-K117 PolarHBondContact O-N 3.37Å
114I98.6Very high97.7Very high83 Ų8395.2 Ų95.243%0.42650%0.496SS..Hα-helixtrans-63-46.1177.7-69.2164.4000110.6R110 Q111 R112 K117 H118R110-I114 HydrophobicContact CG-CD1 4.11Å; R110-I114 VanDerWaalsContact O-CG1 3.28Å; R110-I114 WeakPolarHBondContact O-CG1 3.49Å; R110-I114 PolarHBondContact O-N 2.79Å; Q111-I114 PolarHBondContact O-N 3.1Å; R112-I114 PolarHBondContact O-N 3.13Å; I114-K117 PolarHBondContact O-N 3.07Å; I114-H118 PolarHBondContact O-N 3.37Å; I114-H118 PolarHBondContact O-ND1 3.37Å
115A98.6Very high97.6Very high10 Ų1094.2 Ų94.28%0.08349%0.489CS..Hα-helixtrans-61.5-46.6177.200000111.5Q111 R112 K117 H118 G119 I120 L122Q111-A115 PolarHBondContact O-N 3.14Å; R112-A115 PolarHBondContact O-N 3.48Å; A115-K117 VanDerWaalsContact C-N 3.34Å; A115-K117 PolarHBondContact O-N 2.87Å; A115-H118 CarbonylContact O-C 3.55Å; A115-H118 PolarHBondContact O-N 2.98Å; A115-G119 PolarHBondContact O-N 3Å; A115-I120 CarbonylContact C-O 3.41Å; A115-I120 HydrophobicContact CB-CB 4.33Å; A115-I120 HydrophobicContact CB-CG2 4.46Å; A115-I120 PolarHBondContact O-N 3.46Å; A115-L122 HydrophobicContact CB-CB 3.92Å
116A98.3Very high97.4Very high68 Ų6891.7 Ų91.756%0.56248%0.482SS*.Hα-helixtrans-60.3-40.6178.400000112.5R112 E113 H118 G119R112-A116 WeakPolarHBondContact O-CB 3.35Å; R112-A116 PolarHBondContact O-N 3.39Å; E113-A116 PolarHBondContact O-N 3.26Å; A116-H118 PolarHBondContact O-N 2.82Å; A116-G119 PolarHBondContact O-N 3.4Å
117K98.4Very high97.3Very high173 Ų17389.3 Ų89.375%0.75246%0.462SS*.Hα-helixtrans-58.5-28176.3-176179.8176.2-1760112.9E113 I114 A115E113-K117 WeakPolarHBondContact O-CB 3.36Å; E113-K117 PolarHBondContact O-N 3.37Å; I114-K117 PolarHBondContact O-N 3.07Å; A115-K117 VanDerWaalsContact C-N 3.34Å; A115-K117 PolarHBondContact O-N 2.87Å
118H98.5Very high97.2Very high128 Ų12889.1 Ų89.159%0.59346%0.458SS*.THydrogen-bonded Turntrans-100.18.7178.6-62.589.7000113.1I114 A115 A116 I120I114-H118 PolarHBondContact O-N 3.37Å; I114-H118 PolarHBondContact O-ND1 3.37Å; A115-H118 CarbonylContact O-C 3.55Å; A115-H118 PolarHBondContact O-N 2.98Å; A116-H118 PolarHBondContact O-N 2.82Å; H118-I120 VanDerWaalsContact C-N 3.25Å; H118-I120 HydrophobicContact CB-CD1 4.1Å; H118-I120 HydrophobicContact CB-CG1 4.28Å; H118-I120 PolarHBondContact O-N 3.44Å
119G98.2Very high97.1Very high73 Ų7392.1 Ų92.175%0.75347%0.474SS*.THydrogen-bonded Turntrans68.721.9-178.200000114A115 A116A115-G119 PolarHBondContact O-N 3Å; A116-G119 PolarHBondContact O-N 3.4Å
120I98.6Very high97Very high103 Ų10393.9 Ų93.953%0.52847%0.473SS..  trans-98.8132-178.6-64172.2000109.6A115 H118 L122A115-I120 CarbonylContact C-O 3.41Å; A115-I120 HydrophobicContact CB-CB 4.33Å; A115-I120 HydrophobicContact CB-CG2 4.46Å; A115-I120 PolarHBondContact O-N 3.46Å; H118-I120 VanDerWaalsContact C-N 3.25Å; H118-I120 HydrophobicContact CB-CD1 4.1Å; H118-I120 HydrophobicContact CB-CG1 4.28Å; H118-I120 PolarHBondContact O-N 3.44Å; I120-L122 PolarHBondContact O-N 3.39Å
121R97.6Very high96.8Very high227 Ų22788.3 Ų88.386%0.85746%0.46SS*.  trans-84.2106167.6-175.2-174.7-58.5-159.51.2108.7T123R121-T123 PolarHBondContact O-N 2.94Å
122L97.1Very high96.6Very high70 Ų7092.7 Ų92.737%0.36648%0.48SS..  trans-66.5127.7177.5-169.865.3000110.2Q111 R112 A115 I120 N124Q111-L122 HydrophobicContact CB-CD2 4.21Å; R112-L122 HydrophobicContact CG-CD2 4.14Å; A115-L122 HydrophobicContact CB-CB 3.92Å; I120-L122 PolarHBondContact O-N 3.39Å; L122-N124 WeakPolarHBondContact CD1-O 3.41Å
123T95.2Very high96.3Very high124 Ų12487.2 Ų87.276%0.76146%0.463SS*.  trans-103.3-41177.1490000112.3R121R121-T123 PolarHBondContact O-N 2.94Å
124N93.6Very high95.8Very high114 Ų11487.1 Ų87.161%0.6148%0.48SS*.  trans-159.9172.4-178.165.3-41.3000109.6L122L122-N124 WeakPolarHBondContact CD1-O 3.41Å
125H94.9Very high95.1Very high43 Ų4389.8 Ų89.820%0.19949%0.49CS..  trans-146.2178168.366.2-89.5000110.1H87 D89 E108 Q111H87-H125 AromaticContact CE1-CE1 3.13Å; H87-H125 PolarHBondContact CE1-CE1 2.99Å; H87-H125 AromaticContact CE1-ND1 3.95Å; H87-H125 AromaticContact CE1-NE2 3.26Å; H87-H125 PolarHBondContact CE1-NE2 3.45Å; H87-H125 VanDerWaalsContact CE1-NE2 3.26Å; H87-H125 AromaticContact NE2-CE1 3.1Å; H87-H125 PolarHBondContact NE2-CE1 3.07Å; H87-H125 AromaticContact NE2-NE2 3.29Å; H87-H125 PolarHBondContact NE2-NE2 3.19Å; D89-H125 IonicContact OD1-CD2 3.98Å; D89-H125 PolarHBondContact OD1-CD2 3.26Å; D89-H125 IonicContact OD1-NE2 3.83Å; D89-H125 PolarHBondContact OD1-NE2 2.85Å; D89-H125 IonicContact OD2-NE2 2.68Å; E108-H125 IonicContact OE1-CE1 3.5Å; E108-H125 PolarHBondContact OE1-CE1 3.17Å; E108-H125 IonicContact OE1-NE2 3.51Å; E108-H125 PolarHBondContact OE1-NE2 3.37Å; E108-H125 IonicContact OE2-CE1 3.57Å; E108-H125 PolarHBondContact OE2-CE1 3.38Å; Q111-H125 PolarHBondContact NE2-CD2 3.39Å; Q111-H125 PolarHBondContact NE2-NE2 2.83Å; Q111-H125 PolarHBondContact OE1-CE1 3.45Å; Q111-H125 VanDerWaalsContact OE1-CG 3.23Å; Q111-H125 PolarHBondContact OE1-ND1 3.38Å; Q111-H125 PolarHBondContact OE1-NE2 2.99Å
126S93.5Very high94.1Very high85 Ų8592.8 Ų92.859%0.59452%0.523SS*.  trans-139.4118.8167.9-54.40000107.1
127L95.6Very high93.5Very high38 Ų3893.5 Ų93.520%0.19952%0.517CS..  trans-119.1119.8175.8174.663.6000109.2D89 H90 F102 I107 L129D89-L127 HydrophobicContact CB-CB 4.12Å; D89-L127 HydrophobicContact CB-CD2 4.35Å; D89-L127 HydrophobicContact CB-CG 4.4Å; D89-L127 WeakPolarHBondContact OD1-CB 3.49Å; H90-L127 PolarHBondContact N-O 3.33Å; F102-L127 HydrophobicContact CE2-CD2 4.15Å; F102-L127 HydrophobicContact CZ-CD2 3.9Å; F102-L127 HydrophobicContact CZ-CG 4.26Å; I107-L127 HydrophobicContact CD1-CD2 4.19Å; I107-L127 HydrophobicContact CG2-CD2 3.78Å; L127-L129 HydrophobicContact CD1-CD2 4.02Å; L127-L129 HydrophobicContact CG-CD2 4.49Å
128Y95.7Very high93.1Very high55 Ų5585.7 Ų85.722%0.21648%0.484CS..EExtended strand (participates in β ladder)trans-121125.8175.4-51.3-40.7000108.7H71 F73 H90 Y130H71-Y128 HydrophobicContact CB-CE1 4.43Å; F73-Y128 HydrophobicContact CD1-CD1 4.03Å; F73-Y128 HydrophobicContact CD1-CD2 4.07Å; F73-Y128 HydrophobicContact CD1-CE1 4.18Å; F73-Y128 HydrophobicContact CD1-CE2 4.19Å; F73-Y128 AromaticContact CD1-CG 3.99Å; F73-Y128 HydrophobicContact CD1-CG 3.99Å; F73-Y128 AromaticContact CE1-CD1 3.64Å; F73-Y128 HydrophobicContact CE1-CD1 3.64Å; F73-Y128 HydrophobicContact CE1-CD2 4.47Å; F73-Y128 AromaticContact CE1-CE1 3.66Å; F73-Y128 HydrophobicContact CE1-CE1 3.66Å; F73-Y128 HydrophobicContact CE1-CE2 4.46Å; F73-Y128 HydrophobicContact CE1-CG 4.08Å; H90-Y128 HydrophobicContact CB-CD1 4.01Å; H90-Y128 AromaticContact ND1-CD1 3.97Å; H90-Y128 AromaticContact ND1-CE1 3.64Å; H90-Y128 CarbonylContact O-C 3.54Å; H90-Y128 WeakPolarHBondContact O-CA 3.31Å; Y128-Y130 WeakPolarHBondContact CB-OH 3.37Å
129L96.5Very high92.5Very high74 Ų7487.9 Ų87.939%0.38749%0.487SS..EExtended strand (participates in β ladder)trans-106.8135.4172.3-58.4-177.2000108.6H90 L91 I92 F102 L127H90-L129 PolarHBondContact O-N 3.01Å; L91-L129 CarbonylContact C-O 3.46Å; L91-L129 WeakPolarHBondContact CA-O 3.33Å; L91-L129 HydrophobicContact CB-CB 4.41Å; L91-L129 HydrophobicContact CD1-CB 3.63Å; I92-L129 WeakPolarHBondContact CD1-O 3.28Å; I92-L129 PolarHBondContact N-O 3.4Å; F102-L129 HydrophobicContact CE1-CD1 3.9Å; F102-L129 HydrophobicContact CE1-CG 4.16Å; F102-L129 HydrophobicContact CE2-CD1 4.35Å; F102-L129 HydrophobicContact CZ-CD1 3.56Å; F102-L129 HydrophobicContact CZ-CG 3.93Å; L127-L129 HydrophobicContact CD1-CD2 4.02Å; L127-L129 HydrophobicContact CG-CD2 4.49Å
130Y95.6Very high91.8Very high75 Ų7592.6 Ų92.629%0.29449%0.489SS..EExtended strand (participates in β ladder)trans-120.8133.1-179.8-56.9-86.6000108.9F73 E74 I92 L94 Y128F73-Y130 WeakPolarHBondContact CA-OH 3.36Å; F73-Y130 HydrophobicContact CB-CE1 4.18Å; E74-Y130 HydrophobicContact CB-CD1 4.42Å; E74-Y130 HydrophobicContact CB-CE1 3.84Å; E74-Y130 HydrophobicContact CB-CE2 4.31Å; E74-Y130 PolarHBondContact N-OH 3.02Å; I92-Y130 HydrophobicContact CB-CD1 3.96Å; I92-Y130 HydrophobicContact CB-CE1 4.3Å; I92-Y130 HydrophobicContact CD1-CD1 4.19Å; I92-Y130 HydrophobicContact CD1-CE1 3.91Å; I92-Y130 HydrophobicContact CG1-CD1 4.39Å; I92-Y130 HydrophobicContact CG1-CE1 4.25Å; I92-Y130 HydrophobicContact CG2-CD1 4.41Å; L94-Y130 HydrophobicContact CD2-CD1 3.98Å; Y128-Y130 WeakPolarHBondContact CB-OH 3.37Å
131G94.1Very high91.1Very high25 Ų2591.4 Ų91.426%0.25848%0.484SS..EExtended strand (participates in β ladder)trans-151.8165.1-178.900000112.7I92 C93 L94I92-G131 PolarHBondContact O-N 3.35Å; C93-G131 CarbonylContact C-O 3.54Å; C93-G131 WeakPolarHBondContact CA-O 3.42Å; L94-G131 PolarHBondContact N-O 3.49Å
132H93.7Very high90Very high132 Ų13288.4 Ų88.461%0.61148%0.48SS*.  trans-96.8153.5166.1-67.8-78.7000109.3D95 A134D95-H132 IonicContact OD1-CE1 3.43Å; D95-H132 IonicContact OD1-CG 3.46Å; D95-H132 IonicContact OD1-ND1 3.19Å; D95-H132 PolarHBondContact OD1-ND1 2.98Å; D95-H132 VanDerWaalsContact OD2-CA 3.31Å; D95-H132 WeakPolarHBondContact OD2-CA 3.36Å; D95-H132 WeakPolarHBondContact OD2-CB 3.47Å; D95-H132 IonicContact OD2-CG 3.63Å; D95-H132 IonicContact OD2-ND1 2.79Å; D95-H132 PolarHBondContact OD2-ND1 3.48Å; H132-A134 PolarHBondContact O-N 3.12Å
133C92.2Very high89.3Confident25 Ų2590.4 Ų90.417%0.16949%0.487CS..  trans-70128.4-176.7-75.80000110.1C93 D95 C138 H145C93-C133 WeakPolarHBondContact CB-SG 3.35Å; C93-C133 WeakPolarHBondContact SG-CB 3.23Å; C93-C133 PolarHBondContact SG-N 3.26Å; C93-C133 VanDerWaalsContact SG-N 3.37Å; C93-C133 CovalentContact SG-SG 2.07Å; C93-C133 PolarHBondContact SG-SG 3.07Å; D95-C133 HydrophobicContact CB-CB 4.47Å; D95-C133 WeakPolarHBondContact OD2-CB 3.15Å; D95-C133 PolarHBondContact OD2-N 3.38Å; C133-C138 HydrophobicContact CB-CB 4.11Å; C133-C138 VanDerWaalsContact SG-CB 3.52Å; C133-C138 PolarHBondContact SG-SG 3.49Å; C133-H145 PolarHBondContact SG-CE1 3.45Å; C133-H145 PolarHBondContact SG-NE2 3.27Å
134A87.8Confident88.8Confident104 Ų10486.4 Ų86.486%0.8647%0.467SS*.SBendtrans-83.8-27.4-17000000113.5H132H132-A134 PolarHBondContact O-N 3.12Å
135E82.4Confident88.5Confident139 Ų13983.1 Ų83.165%0.6545%0.448SS*.SBendtrans-124.7114.8-175.6-66.2176.6-167.600109.1K148E135-K148 VanDerWaalsContact CD-NZ 3.33Å; E135-K148 IonicContact OE1-NZ 3.63Å; E135-K148 PolarHBondContact OE1-NZ 3.42Å; E135-K148 IonicContact OE2-NZ 2.92Å; E135-K148 PolarHBondContact OE2-NZ 3.35Å
136G79.4Confident87.8Confident74 Ų7486.7 Ų86.776%0.76347%0.465SS*.SBendtrans65.5-169.6171.800000115.9
137D84Confident86.6Confident83 Ų8386.5 Ų86.544%0.44448%0.476SS..  trans-94.1101.2171.7-169.1-7.6000109.8R139 E140D137-R139 PolarHBondContact O-N 3.29Å; D137-R139 VanDerWaalsContact O-N 3.1Å; D137-R139 WeakPolarHBondContact OD1-CB 3.15Å; D137-R139 WeakPolarHBondContact OD1-CG 3.28Å; D137-R139 PolarHBondContact OD1-N 2.95Å; D137-E140 PolarHBondContact O-N 2.92Å; D137-E140 VanDerWaalsContact O-N 3.14Å
138C90.8Very high84.8Confident8 Ų896 Ų965%0.05452%0.515CS..THydrogen-bonded Turntrans-63.7-9.7176.562.30000114.2C96 C133 E140 A144 H145C96-C138 HydrophobicContact CB-CB 4.36Å; C96-C138 WeakPolarHBondContact CB-SG 3.32Å; C133-C138 HydrophobicContact CB-CB 4.11Å; C133-C138 VanDerWaalsContact SG-CB 3.52Å; C133-C138 PolarHBondContact SG-SG 3.49Å; C138-E140 PolarHBondContact O-N 2.93Å; C138-A144 HydrophobicContact CB-CB 3.87Å; C138-H145 WeakPolarHBondContact CB-NE2 3.35Å
139R85.8Confident84.3Confident174 Ų17498.1 Ų98.166%0.65753%0.53SS*.THydrogen-bonded Turntrans-74.6-17.9175.2-59.5171.1175.3-145.7-1.1112.1D95 C96 D137D95-R139 PolarHBondContact O-NE 3.43Å; D95-R139 PolarHBondContact O-NH2 3.5Å; C96-R139 HydrophobicContact CB-CG 4.23Å; D137-R139 PolarHBondContact O-N 3.29Å; D137-R139 VanDerWaalsContact O-N 3.1Å; D137-R139 WeakPolarHBondContact OD1-CB 3.15Å; D137-R139 WeakPolarHBondContact OD1-CG 3.28Å; D137-R139 PolarHBondContact OD1-N 2.95Å
140E84.4Confident83.7Confident172 Ų17299.3 Ų99.380%0.80454%0.538SS*.SBendtrans-101.3-9.6179-58.5-171.3162.700112.8D137 C138D137-E140 PolarHBondContact O-N 2.92Å; D137-E140 VanDerWaalsContact O-N 3.14Å; C138-E140 PolarHBondContact O-N 2.93Å
141D83.5Confident83Confident79 Ų79100.7 Ų100.742%0.42255%0.551SS.*  trans-134.3105.6-179.7-1799.6000111.8H143 A144D141-H143 PolarHBondContact O-N 3.15Å; D141-H143 WeakPolarHBondContact OD1-CB 3.26Å; D141-H143 IonicContact OD1-CG 3.35Å; D141-H143 PolarHBondContact OD1-N 3.01Å; D141-H143 IonicContact OD1-ND1 3.98Å; D141-A144 HydrophobicContact CB-CB 4.22Å; D141-A144 VanDerWaalsContact O-CB 3.24Å; D141-A144 WeakPolarHBondContact O-CB 3.42Å; D141-A144 PolarHBondContact O-N 2.92Å; D141-A144 VanDerWaalsContact O-N 3.16Å
142E75.2Confident82.3Confident164 Ų164105.1 Ų105.177%0.76657%0.569SS**THydrogen-bonded Turntrans-62.5-22.4178.6-65.9177.3170.300113.2K98K98-E142 PolarHBondContact NZ-O 2.88Å
143H81.3Confident81.6Confident112 Ų112103.4 Ų103.452%0.51957%0.566SS.*THydrogen-bonded Turntrans-92.8-1.3-178.5-51.281.7000112.7D141 H145 E146D141-H143 PolarHBondContact O-N 3.15Å; D141-H143 WeakPolarHBondContact OD1-CB 3.26Å; D141-H143 IonicContact OD1-CG 3.35Å; D141-H143 PolarHBondContact OD1-N 3.01Å; D141-H143 IonicContact OD1-ND1 3.98Å; H143-H145 PolarHBondContact O-N 2.94Å; H143-E146 HydrophobicContact CB-CG 4.35Å; H143-E146 VanDerWaalsContact CD2-CD 3.47Å; H143-E146 IonicContact CD2-OE1 3.37Å; H143-E146 PolarHBondContact CD2-OE1 2.83Å; H143-E146 IonicContact CD2-OE2 3.01Å; H143-E146 PolarHBondContact CD2-OE2 3.14Å; H143-E146 IonicContact CG-OE1 3.07Å; H143-E146 PolarHBondContact O-N 2.68Å
144A85.1Confident80.9Confident40 Ų40108.7 Ų108.733%0.33159%0.592SS.*THydrogen-bonded Turntrans-56.4-16.1-175.800000114.8C138 D141C138-A144 HydrophobicContact CB-CB 3.87Å; D141-A144 HydrophobicContact CB-CB 4.22Å; D141-A144 VanDerWaalsContact O-CB 3.24Å; D141-A144 WeakPolarHBondContact O-CB 3.42Å; D141-A144 PolarHBondContact O-N 2.92Å; D141-A144 VanDerWaalsContact O-N 3.16Å
145H87.9Confident80.4Confident44 Ų44109 Ų10920%0.20457%0.573CS.*THydrogen-bonded Turntrans-124.712.3-179.8-51.6-34.8000114C96 K98 I100 C133 C138 H143 G147C96-H145 PolarHBondContact SG-NE2 3.49Å; K98-H145 HydrophobicContact CD-CB 4.13Å; I100-H145 HydrophobicContact CD1-CB 4Å; I100-H145 HydrophobicContact CG1-CB 3.89Å; C133-H145 PolarHBondContact SG-CE1 3.45Å; C133-H145 PolarHBondContact SG-NE2 3.27Å; C138-H145 WeakPolarHBondContact CB-NE2 3.35Å; H143-H145 PolarHBondContact O-N 2.94Å; H145-G147 PolarHBondContact O-N 3.27Å
146E79.8Confident80.3Confident119 Ų119106.7 Ų106.756%0.55657%0.568SS**SBendtrans-66126.1165.8-66.2-174.5175.700107.7H143 K148H143-E146 HydrophobicContact CB-CG 4.35Å; H143-E146 VanDerWaalsContact CD2-CD 3.47Å; H143-E146 IonicContact CD2-OE1 3.37Å; H143-E146 PolarHBondContact CD2-OE1 2.83Å; H143-E146 IonicContact CD2-OE2 3.01Å; H143-E146 PolarHBondContact CD2-OE2 3.14Å; H143-E146 IonicContact CG-OE1 3.07Å; H143-E146 PolarHBondContact O-N 2.68Å; E146-K148 PolarHBondContact O-N 3.03Å
147G69Low80.4Confident80 Ų80109.4 Ų109.483%0.82555%0.551SS**  trans-51.5135-176.500000111.3H145H145-G147 PolarHBondContact O-N 3.27Å
148K57.7Low80Confident238 Ų238111.8 Ų111.8100%1.03556%0.561SS**  trans-74.10173-68-179.1-178.2175.30110.9E135 E146E135-K148 VanDerWaalsContact CD-NZ 3.33Å; E135-K148 IonicContact OE1-NZ 3.63Å; E135-K148 PolarHBondContact OE1-NZ 3.42Å; E135-K148 IonicContact OE2-NZ 2.92Å; E135-K148 PolarHBondContact OE2-NZ 3.35Å; E146-K148 PolarHBondContact O-N 3.03Å

Retrieved 148 of 148 residues in 33.5 ms (Link to these results)

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