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Gamma-aminobutyric acid receptor-associated protein-like 2

Ubiquitin-like modifier involved in intra-Golgi traffic (By similarity). Modulates intra-Golgi transport through coupling between NSF activity and SNAREs activation (By similarity). It first stimulates the ATPase activity of NSF which in turn stimulates the association with GOSR1 (By similarity). Involved in autophagy1,2. Plays a role in mitophagy which contributes to regulate mitochondrial quantity and quality by eliminating the mitochondria to a basal level to fulfill cellular energy requirements and preventing excess ROS production3,4. Whereas LC3s are involved in elongation of the phagophore membrane, the GABARAP/GATE-16 subfamily is essential for a later stage in autophagosome maturation5,6.

AlphaFold DB , UniProt , Accession P60520, Species HUMAN (Homo sapiens, Human), Gene GABARAPL2, Length 117 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
1M74.6Confident93.2Very high79 Ų7976.1 Ų76.139%0.38938%0.376SS..  01360-171.6-167.4-61.900106.7W3 A108 F115M1-W3 HydrophobicContact CE-CH2 4.25Å; M1-W3 HydrophobicContact CE-CZ2 4.03Å; M1-W3 HydrophobicContact SD-CD2 4.11Å; M1-W3 HydrophobicContact SD-CE3 4.24Å; M1-W3 HydrophobicContact SD-CH2 3.6Å; M1-W3 VanDerWaalsContact SD-CH2 3.6Å; M1-W3 HydrophobicContact SD-CZ2 3.4Å; M1-W3 WeakPolarHBondContact SD-CZ2 3.21Å; M1-W3 HydrophobicContact SD-CZ3 4.03Å; M1-A108 HydrophobicContact CE-CB 3.15Å; M1-A108 HydrophobicContact SD-CB 3.59Å; M1-A108 VanDerWaalsContact SD-CB 3.59Å; M1-F115 HydrophobicContact CB-CZ 4.13Å; M1-F115 HydrophobicContact CE-CD2 4.27Å; M1-F115 HydrophobicContact CE-CE1 4.39Å; M1-F115 HydrophobicContact CE-CE2 3.14Å; M1-F115 HydrophobicContact CE-CZ 3.21Å; M1-F115 HydrophobicContact CG-CZ 3.92Å; M1-F115 HydrophobicContact SD-CZ 4.25Å
2K85.5Confident93.6Very high145 Ų14582.6 Ų82.663%0.6341%0.405SS*.  trans-88.4119.3174.7-173.3173.8-179.4171.60107.7E7K2-E7 WeakPolarHBondContact CE-OE1 3.49Å; K2-E7 WeakPolarHBondContact CE-OE2 3.38Å; K2-E7 HydrophobicContact CG-CG 4.42Å; K2-E7 IonicContact NZ-OE1 2.7Å; K2-E7 IonicContact NZ-OE2 3.95Å; K2-E7 PolarHBondContact NZ-OE2 2.91Å
3W93.4Very high94Very high30 Ų3083.2 Ų83.211%0.11441%0.405CS..  trans-95.5119.3179-6498.3000108.8M1 F5 K6 E7 E34 Y106 V107 A108M1-W3 HydrophobicContact CE-CH2 4.25Å; M1-W3 HydrophobicContact CE-CZ2 4.03Å; M1-W3 HydrophobicContact SD-CD2 4.11Å; M1-W3 HydrophobicContact SD-CE3 4.24Å; M1-W3 HydrophobicContact SD-CH2 3.6Å; M1-W3 VanDerWaalsContact SD-CH2 3.6Å; M1-W3 HydrophobicContact SD-CZ2 3.4Å; M1-W3 WeakPolarHBondContact SD-CZ2 3.21Å; M1-W3 HydrophobicContact SD-CZ3 4.03Å; W3-F5 PolarHBondContact O-N 3.15Å; W3-K6 HydrophobicContact CB-CB 4.14Å; W3-K6 HydrophobicContact CB-CD 4.38Å; W3-K6 HydrophobicContact CB-CG 3.92Å; W3-K6 PolarHBondContact O-N 3.29Å; W3-K6 VanDerWaalsContact O-N 3.11Å; W3-E7 PolarHBondContact O-N 3.32Å; W3-E34 WeakPolarHBondContact CA-OE2 3.3Å; W3-E34 HydrophobicContact CE3-CB 3.92Å; W3-E34 HydrophobicContact CE3-CG 3.9Å; W3-E34 HydrophobicContact CZ3-CB 3.88Å; W3-E34 HydrophobicContact CZ3-CG 4.16Å; W3-Y106 HydrophobicContact CB-CD1 4.4Å; W3-Y106 HydrophobicContact CB-CE1 4.24Å; W3-Y106 AromaticContact CD2-CD1 3.47Å; W3-Y106 HydrophobicContact CD2-CD1 3.47Å; W3-Y106 VanDerWaalsContact CD2-CD1 3.47Å; W3-Y106 HydrophobicContact CD2-CE1 4.19Å; W3-Y106 HydrophobicContact CD2-CG 4.22Å; W3-Y106 AromaticContact CE2-CD1 3.82Å; W3-Y106 AromaticContact CE3-CD1 3.61Å; W3-Y106 HydrophobicContact CE3-CD1 3.61Å; W3-Y106 HydrophobicContact CE3-CE1 4.42Å; W3-Y106 HydrophobicContact CE3-CG 4.49Å; W3-Y106 AromaticContact CG-CD1 3.82Å; W3-Y106 HydrophobicContact CG-CD1 3.82Å; W3-Y106 HydrophobicContact CG-CE1 4.1Å; W3-Y106 HydrophobicContact CH2-CD1 4.39Å; W3-Y106 VanDerWaalsContact CZ2-CB 3.47Å; W3-Y106 HydrophobicContact CZ2-CD1 4.3Å; W3-Y106 HydrophobicContact CZ2-CG 4.3Å; W3-Y106 HydrophobicContact CZ3-CD1 4.06Å; W3-V107 VanDerWaalsContact CH2-C 3.48Å; W3-A108 HydrophobicContact CH2-CB 3.87Å; W3-A108 HydrophobicContact CZ3-CB 4.37Å
4M94.2Very high94.3Very high97 Ų9778.3 Ų78.348%0.47838%0.381SS..Hα-helixtrans-58.5-39.7176.3-83-175.570.100110.7K6 E7 D8 E34 R47M4-K6 PolarHBondContact O-N 3.46Å; M4-E7 WeakPolarHBondContact O-CA 3.41Å; M4-E7 WeakPolarHBondContact O-CB 3.34Å; M4-E7 PolarHBondContact O-N 3.43Å; M4-D8 VanDerWaalsContact O-CG 3.25Å; M4-D8 PolarHBondContact O-N 3.08Å; M4-E34 PolarHBondContact N-OE2 3.36Å; M4-R47 PolarHBondContact SD-NH1 3.48Å; M4-R47 VanDerWaalsContact SD-NH1 3.4Å; M4-R47 PolarHBondContact SD-NH2 3.04Å
5F96.2Very high94.5Very high8 Ų876.1 Ų76.14%0.03538%0.376CS..Hα-helixtrans-56.3-35.5177.3-175.5-110.2000113.9W3 H9 R14 I32 E34 K48 F104 Y106W3-F5 PolarHBondContact O-N 3.15Å; F5-H9 AromaticContact CD2-CE1 3.61Å; F5-H9 AromaticContact CD2-ND1 3.4Å; F5-H9 WeakPolarHBondContact CD2-ND1 3.3Å; F5-H9 AromaticContact CE2-CE1 3.45Å; F5-H9 VanDerWaalsContact CE2-CE1 3.45Å; F5-H9 WeakPolarHBondContact CE2-CE1 3.33Å; F5-H9 AromaticContact CE2-CG 3.91Å; F5-H9 AromaticContact CE2-ND1 3.32Å; F5-H9 VanDerWaalsContact CE2-ND1 3.32Å; F5-H9 WeakPolarHBondContact CE2-ND1 3.24Å; F5-H9 PolarHBondContact O-N 3.39Å; F5-H9 PolarHBondContact O-ND1 2.97Å; F5-R14 HydrophobicContact CE1-CG 3.79Å; F5-R14 HydrophobicContact CZ-CG 4.18Å; F5-I32 HydrophobicContact CB-CG2 3.79Å; F5-I32 HydrophobicContact CD1-CB 4.49Å; F5-I32 HydrophobicContact CD1-CD1 3.59Å; F5-I32 HydrophobicContact CD1-CG1 3.62Å; F5-I32 HydrophobicContact CD1-CG2 4.12Å; F5-I32 HydrophobicContact CD2-CD1 4.22Å; F5-I32 HydrophobicContact CE1-CD1 3.52Å; F5-I32 HydrophobicContact CE1-CG1 3.84Å; F5-I32 HydrophobicContact CE2-CD1 4.19Å; F5-I32 HydrophobicContact CG-CD1 3.95Å; F5-I32 HydrophobicContact CG-CG1 4.24Å; F5-I32 HydrophobicContact CG-CG2 4.03Å; F5-I32 HydrophobicContact CZ-CD1 3.85Å; F5-E34 WeakPolarHBondContact CB-OE1 3.4Å; F5-E34 PolarHBondContact N-OE1 3.06Å; F5-K48 HydrophobicContact CD2-CD 4.44Å; F5-K48 HydrophobicContact CE2-CD 3.66Å; F5-K48 HydrophobicContact CE2-CG 4.3Å; F5-K48 HydrophobicContact CZ-CD 4.01Å; F5-F104 HydrophobicContact CE1-CD2 4.23Å; F5-F104 HydrophobicContact CE1-CE2 4.12Å; F5-F104 HydrophobicContact CE1-CZ 4.4Å; F5-F104 HydrophobicContact CZ-CE2 4.34Å; F5-F104 HydrophobicContact CZ-CZ 4.31Å; F5-Y106 HydrophobicContact CD1-CE1 4.04Å
6K96.9Very high94.8Very high57 Ų5777.3 Ų77.325%0.24839%0.388CS..Hα-helixtrans-75.1-24.1176.4-67.7-164.4-177.7-165.80112.9W3 M4 H9 D100 Y106W3-K6 HydrophobicContact CB-CB 4.14Å; W3-K6 HydrophobicContact CB-CD 4.38Å; W3-K6 HydrophobicContact CB-CG 3.92Å; W3-K6 PolarHBondContact O-N 3.29Å; W3-K6 VanDerWaalsContact O-N 3.11Å; M4-K6 PolarHBondContact O-N 3.46Å; K6-H9 VanDerWaalsContact O-O 3.09Å; K6-D100 IonicContact NZ-OD1 2.84Å; K6-D100 PolarHBondContact NZ-OD1 2.89Å; K6-D100 IonicContact NZ-OD2 3.78Å; K6-D100 PolarHBondContact NZ-OD2 2.93Å; K6-Y106 HydrophobicContact CD-CE1 4.4Å; K6-Y106 VanDerWaalsContact CE-CE2 3.46Å; K6-Y106 VanDerWaalsContact CE-OH 3.31Å; K6-Y106 WeakPolarHBondContact CE-OH 3.36Å; K6-Y106 HydrophobicContact CG-CE1 3.89Å; K6-Y106 VanDerWaalsContact CG-OH 3.22Å; K6-Y106 WeakPolarHBondContact CG-OH 3.24Å
7E95.7Very high95Very high123 Ų12375.8 Ų75.858%0.57538%0.379SS*.Hα-helixtrans-79-38.3173.7-58.3-75.7128.700111.1K2 W3 M4 H9K2-E7 WeakPolarHBondContact CE-OE1 3.49Å; K2-E7 WeakPolarHBondContact CE-OE2 3.38Å; K2-E7 HydrophobicContact CG-CG 4.42Å; K2-E7 IonicContact NZ-OE1 2.7Å; K2-E7 IonicContact NZ-OE2 3.95Å; K2-E7 PolarHBondContact NZ-OE2 2.91Å; W3-E7 PolarHBondContact O-N 3.32Å; M4-E7 WeakPolarHBondContact O-CA 3.41Å; M4-E7 WeakPolarHBondContact O-CB 3.34Å; M4-E7 PolarHBondContact O-N 3.43Å; E7-H9 VanDerWaalsContact C-N 3.3Å; E7-H9 PolarHBondContact O-N 3.26Å
8D96.2Very high95.1Very high98 Ų9871.9 Ų71.952%0.52436%0.361SS..Hα-helixtrans-74.7-20.1-177.5-64-23.7000112.4M4M4-D8 VanDerWaalsContact O-CG 3.25Å; M4-D8 PolarHBondContact O-N 3.08Å
9H96.9Very high95.3Very high55 Ų5571.3 Ų71.326%0.25537%0.368SS..SBendtrans-138.3130.2-173.9-52.180.3000112.3F5 K6 E7 H13 R14F5-H9 AromaticContact CD2-CE1 3.61Å; F5-H9 AromaticContact CD2-ND1 3.4Å; F5-H9 WeakPolarHBondContact CD2-ND1 3.3Å; F5-H9 AromaticContact CE2-CE1 3.45Å; F5-H9 VanDerWaalsContact CE2-CE1 3.45Å; F5-H9 WeakPolarHBondContact CE2-CE1 3.33Å; F5-H9 AromaticContact CE2-CG 3.91Å; F5-H9 AromaticContact CE2-ND1 3.32Å; F5-H9 VanDerWaalsContact CE2-ND1 3.32Å; F5-H9 WeakPolarHBondContact CE2-ND1 3.24Å; F5-H9 PolarHBondContact O-N 3.39Å; F5-H9 PolarHBondContact O-ND1 2.97Å; K6-H9 VanDerWaalsContact O-O 3.09Å; E7-H9 VanDerWaalsContact C-N 3.3Å; E7-H9 PolarHBondContact O-N 3.26Å; H9-H13 AromaticContact CD2-CE1 3.76Å; H9-H13 AromaticContact CD2-ND1 3.61Å; H9-R14 HydrophobicContact CB-CG 3.82Å; H9-R14 PolarHBondContact O-NE 2.91Å
10S97.6Very high95.4Very high73 Ų7375.7 Ų75.751%0.5138%0.384SS..  trans-59.3153174.669.30000111.8E12 H13 R14S10-E12 VanDerWaalsContact C-N 3.28Å; S10-E12 PolarHBondContact O-N 3.5Å; S10-H13 PolarHBondContact O-N 2.94Å; S10-H13 WeakPolarHBondContact OG-CB 3.24Å; S10-H13 PolarHBondContact OG-N 2.96Å; S10-R14 WeakPolarHBondContact O-CG 3.37Å; S10-R14 PolarHBondContact O-N 3.4Å
11L98Very high95.5Very high72 Ų7274.3 Ų74.338%0.37738%0.378SS..Hα-helixtrans-54.1-46.5176.1176.161.3000111.5H13 R14 C15 E101 D102L11-H13 VanDerWaalsContact C-N 3.34Å; L11-H13 PolarHBondContact O-N 3.37Å; L11-R14 PolarHBondContact O-N 3.47Å; L11-R14 VanDerWaalsContact O-N 3.15Å; L11-C15 PolarHBondContact O-N 3.05Å; L11-C15 PolarHBondContact O-SG 2.69Å; L11-E101 HydrophobicContact CD1-CG 4.08Å; L11-D102 HydrophobicContact CD1-CB 3.75Å
12E98.2Very high96.6Very high154 Ų15473.5 Ų73.572%0.7237%0.37SS*.Hα-helixtrans-58.7-44.4179.6-171.8176.3-171.200112.3S10 R14 C15 V16S10-E12 VanDerWaalsContact C-N 3.28Å; S10-E12 PolarHBondContact O-N 3.5Å; E12-R14 PolarHBondContact O-N 3.02Å; E12-C15 PolarHBondContact O-N 2.9Å; E12-V16 WeakPolarHBondContact O-CG2 3.28Å; E12-V16 PolarHBondContact O-N 3.27Å
13H98.1Very high97.2Very high90 Ų9070.6 Ų70.642%0.41737%0.373SS..Hα-helixtrans-62.1-43.7176.4178.9-93.2000111.6H9 S10 L11 V16 E17H9-H13 AromaticContact CD2-CE1 3.76Å; H9-H13 AromaticContact CD2-ND1 3.61Å; S10-H13 PolarHBondContact O-N 2.94Å; S10-H13 WeakPolarHBondContact OG-CB 3.24Å; S10-H13 PolarHBondContact OG-N 2.96Å; L11-H13 VanDerWaalsContact C-N 3.34Å; L11-H13 PolarHBondContact O-N 3.37Å; H13-V16 PolarHBondContact O-N 2.95Å; H13-E17 IonicContact CE1-OE2 3.34Å; H13-E17 PolarHBondContact CE1-OE2 3.38Å; H13-E17 VanDerWaalsContact CE1-OE2 3.27Å; H13-E17 IonicContact ND1-OE2 3.5Å; H13-E17 WeakPolarHBondContact O-CB 3.48Å; H13-E17 PolarHBondContact O-N 3.4Å
14R98.4Very high97.4Very high15 Ų1575.8 Ų75.86%0.05740%0.397CS..Hα-helixtrans-62.5-44.7178-67-176-70.8119.32.7111.7F5 H9 S10 L11 E12 V16 E17 S18 D100 D102 F104 Y106F5-R14 HydrophobicContact CE1-CG 3.79Å; F5-R14 HydrophobicContact CZ-CG 4.18Å; H9-R14 HydrophobicContact CB-CG 3.82Å; H9-R14 PolarHBondContact O-NE 2.91Å; S10-R14 WeakPolarHBondContact O-CG 3.37Å; S10-R14 PolarHBondContact O-N 3.4Å; L11-R14 PolarHBondContact O-N 3.47Å; L11-R14 VanDerWaalsContact O-N 3.15Å; E12-R14 PolarHBondContact O-N 3.02Å; R14-V16 PolarHBondContact O-N 3.3Å; R14-E17 PolarHBondContact O-N 3.46Å; R14-S18 WeakPolarHBondContact O-CB 3.18Å; R14-S18 PolarHBondContact O-N 3.29Å; R14-S18 PolarHBondContact O-OG 3.22Å; R14-D100 IonicContact NH1-OD1 2.97Å; R14-D102 HydrophobicContact CB-CB 3.81Å; R14-D102 WeakPolarHBondContact CB-OD2 3.38Å; R14-D102 VanDerWaalsContact CD-OD2 3.31Å; R14-D102 WeakPolarHBondContact CD-OD2 3.41Å; R14-D102 IonicContact CZ-OD2 3.75Å; R14-D102 IonicContact NE-OD2 2.75Å; R14-D102 VanDerWaalsContact NH1-CB 3.26Å; R14-D102 IonicContact NH1-OD2 3.83Å; R14-D102 PolarHBondContact NH1-OD2 3.2Å; R14-F104 HydrophobicContact CB-CD2 4.43Å; R14-F104 HydrophobicContact CB-CE2 4.25Å; R14-F104 WeakPolarHBondContact O-CE2 3.21Å; R14-Y106 WeakPolarHBondContact CD-OH 3.14Å; R14-Y106 PolarHBondContact NH1-OH 2.84Å; R14-Y106 VanDerWaalsContact NH1-OH 3.07Å
15C98.3Very high97.6Very high46 Ų4675 Ų7531%0.31139%0.389SS..Hα-helixtrans-59-46.1176.1-66.30000112.4L11 E12 S18 A19 D102L11-C15 PolarHBondContact O-N 3.05Å; L11-C15 PolarHBondContact O-SG 2.69Å; E12-C15 PolarHBondContact O-N 2.9Å; C15-S18 PolarHBondContact O-OG 3.37Å; C15-S18 VanDerWaalsContact O-OG 3.08Å; C15-A19 VanDerWaalsContact O-CB 3.24Å; C15-A19 WeakPolarHBondContact O-CB 3.34Å; C15-A19 PolarHBondContact O-N 3.45Å; C15-D102 WeakPolarHBondContact CA-O 3.15Å
16V98.4Very high97.7Very high94 Ų9479.1 Ų79.157%0.5742%0.416SS*.Hα-helixtrans-65.4-43.1179.11720000110.7E12 H13 R14 K20E12-V16 WeakPolarHBondContact O-CG2 3.28Å; E12-V16 PolarHBondContact O-N 3.27Å; H13-V16 PolarHBondContact O-N 2.95Å; R14-V16 PolarHBondContact O-N 3.3Å; V16-K20 WeakPolarHBondContact O-CB 3.46Å; V16-K20 PolarHBondContact O-N 2.96Å
17E97.9Very high97.7Very high52 Ų5280.6 Ų80.624%0.24343%0.427CS..Hα-helixtrans-64.4-47.9-179.9-170.7179.2162.800111.8H13 R14 K20 I21 K48 F104H13-E17 IonicContact CE1-OE2 3.34Å; H13-E17 PolarHBondContact CE1-OE2 3.38Å; H13-E17 VanDerWaalsContact CE1-OE2 3.27Å; H13-E17 IonicContact ND1-OE2 3.5Å; H13-E17 WeakPolarHBondContact O-CB 3.48Å; H13-E17 PolarHBondContact O-N 3.4Å; R14-E17 PolarHBondContact O-N 3.46Å; E17-K20 PolarHBondContact O-N 3.04Å; E17-I21 PolarHBondContact O-N 2.72Å; E17-K48 IonicContact OE1-NZ 2.69Å; E17-K48 PolarHBondContact OE1-NZ 3.01Å; E17-K48 IonicContact OE2-NZ 3.54Å; E17-F104 HydrophobicContact CB-CZ 4.39Å; E17-F104 HydrophobicContact CG-CZ 4.22Å
18S98Very high97.9Very high7 Ų779.2 Ų79.25%0.04942%0.416CS..Hα-helixtrans-64.3-43.9-179.7710000111.7R14 C15 K20 I21 R22 D102R14-S18 WeakPolarHBondContact O-CB 3.18Å; R14-S18 PolarHBondContact O-N 3.29Å; R14-S18 PolarHBondContact O-OG 3.22Å; C15-S18 PolarHBondContact O-OG 3.37Å; C15-S18 VanDerWaalsContact O-OG 3.08Å; S18-K20 PolarHBondContact O-N 2.8Å; S18-I21 WeakPolarHBondContact O-CG2 3.39Å; S18-I21 PolarHBondContact O-N 2.75Å; S18-R22 WeakPolarHBondContact O-CB 3.21Å; S18-R22 VanDerWaalsContact O-CG 3.24Å; S18-R22 WeakPolarHBondContact O-CG 3.44Å; S18-R22 PolarHBondContact O-N 2.94Å; S18-D102 WeakPolarHBondContact CB-O 3.47Å; S18-D102 PolarHBondContact OG-O 2.79Å
19A98.1Very high98Very high60 Ų6074.6 Ų74.650%0.49639%0.392SS..Hα-helixtrans-62.6-44.6177.900000111C15 R22 A23C15-A19 VanDerWaalsContact O-CB 3.24Å; C15-A19 WeakPolarHBondContact O-CB 3.34Å; C15-A19 PolarHBondContact O-N 3.45Å; A19-R22 PolarHBondContact O-N 2.85Å; A19-A23 WeakPolarHBondContact O-CB 3.45Å; A19-A23 PolarHBondContact O-N 3.04Å
20K98.3Very high98.1Very high159 Ų15972.1 Ų72.169%0.69138%0.381SS*.Hα-helixtrans-62.3-45177.9-177.4178.8-179.9177.90112.1V16 E17 S18 K24V16-K20 WeakPolarHBondContact O-CB 3.46Å; V16-K20 PolarHBondContact O-N 2.96Å; E17-K20 PolarHBondContact O-N 3.04Å; S18-K20 PolarHBondContact O-N 2.8Å; K20-K24 WeakPolarHBondContact O-CB 3.32Å; K20-K24 PolarHBondContact O-N 2.62Å; K20-K24 VanDerWaalsContact O-N 3.15Å
21I97.6Very high98.1Very high47 Ų4768.7 Ų68.724%0.24136%0.357CS..Hα-helixtrans-72.4-36.1-177.8-160.768.4000111.9E17 S18 K24 Y25 P30 L50E17-I21 PolarHBondContact O-N 2.72Å; S18-I21 WeakPolarHBondContact O-CG2 3.39Å; S18-I21 PolarHBondContact O-N 2.75Å; I21-K24 PolarHBondContact O-N 3.3Å; I21-Y25 HydrophobicContact CD1-CD2 3.54Å; I21-Y25 HydrophobicContact CD1-CE2 3.56Å; I21-Y25 HydrophobicContact CG1-CD2 4.01Å; I21-Y25 HydrophobicContact CG1-CE2 4.5Å; I21-Y25 PolarHBondContact O-N 3.01Å; I21-P30 HydrophobicContact CG2-CB 3.88Å; I21-P30 HydrophobicContact CG2-CG 4.2Å; I21-L50 HydrophobicContact CD1-CD2 4.23Å; I21-L50 HydrophobicContact CG1-CD1 3.86Å; I21-L50 HydrophobicContact CG1-CD2 4.05Å
22R97.6Very high98.1Very high61 Ų6165.2 Ų65.223%0.2334%0.339CS..Hα-helixtrans-65.1-40.9174-74.1-73.1-67.2154.5-6.2112.1S18 A19 K24 Y25 P26 R28 P30S18-R22 WeakPolarHBondContact O-CB 3.21Å; S18-R22 VanDerWaalsContact O-CG 3.24Å; S18-R22 WeakPolarHBondContact O-CG 3.44Å; S18-R22 PolarHBondContact O-N 2.94Å; A19-R22 PolarHBondContact O-N 2.85Å; R22-K24 VanDerWaalsContact C-N 3.28Å; R22-K24 PolarHBondContact O-N 2.83Å; R22-Y25 CarbonylContact O-C 3.49Å; R22-Y25 PolarHBondContact O-N 3.5Å; R22-P26 PolarHBondContact NH1-O 3.28Å; R22-P26 VanDerWaalsContact O-CA 3.3Å; R22-P26 WeakPolarHBondContact O-CA 3.4Å; R22-R28 WeakPolarHBondContact CD-O 3.49Å; R22-R28 PolarHBondContact NH1-O 3.01Å; R22-P30 VanDerWaalsContact CD-CD 3.42Å; R22-P30 HydrophobicContact CG-CG 4.12Å
23A97.9Very high98.1Very high85 Ų8557.9 Ų57.970%0.70230%0.304SS*.Hα-helixtrans-63.9-35.717500000112.1A19A19-A23 WeakPolarHBondContact O-CB 3.45Å; A19-A23 PolarHBondContact O-N 3.04Å
24K98.3Very high98.1Very high139 Ų13954.2 Ų54.260%0.60429%0.287SS*.Hα-helixtrans-76.9-33.7179.3-168.8175.7179.6-166.70113.5K20 I21 R22K20-K24 WeakPolarHBondContact O-CB 3.32Å; K20-K24 PolarHBondContact O-N 2.62Å; K20-K24 VanDerWaalsContact O-N 3.15Å; I21-K24 PolarHBondContact O-N 3.3Å; R22-K24 VanDerWaalsContact C-N 3.28Å; R22-K24 PolarHBondContact O-N 2.83Å
25Y98.2Very high97.9Very high81 Ų8156.2 Ų56.232%0.31830%0.296SS..  trans-134.275.4-177-55.2-75.9000110.3I21 R22 D27 R28 L50I21-Y25 HydrophobicContact CD1-CD2 3.54Å; I21-Y25 HydrophobicContact CD1-CE2 3.56Å; I21-Y25 HydrophobicContact CG1-CD2 4.01Å; I21-Y25 HydrophobicContact CG1-CE2 4.5Å; I21-Y25 PolarHBondContact O-N 3.01Å; R22-Y25 CarbonylContact O-C 3.49Å; R22-Y25 PolarHBondContact O-N 3.5Å; Y25-D27 PolarHBondContact O-N 2.54Å; Y25-R28 PolarHBondContact O-N 3.08Å; Y25-R28 VanDerWaalsContact O-N 3.08Å; Y25-L50 HydrophobicContact CD1-CD2 4.5Å; Y25-L50 HydrophobicContact CD2-CD2 3.41Å; Y25-L50 VanDerWaalsContact CD2-CD2 3.41Å; Y25-L50 HydrophobicContact CE2-CD2 3.97Å; Y25-L50 HydrophobicContact CG-CD2 3.7Å
26P97.4Very high97.7Very high93 Ų9354.4 Ų54.460%0.60428%0.284SS*.THydrogen-bonded Turntrans-65.6-26.2-171.825.3-34.6000113.6R22 R28R22-P26 PolarHBondContact NH1-O 3.28Å; R22-P26 VanDerWaalsContact O-CA 3.3Å; R22-P26 WeakPolarHBondContact O-CA 3.4Å; P26-R28 PolarHBondContact O-N 3.23Å
27D97.8Very high97.3Very high89 Ų8955.1 Ų55.148%0.47629%0.293SS..THydrogen-bonded Turntrans-77.6-2.7176.864.3-44.6000113.6Y25 S53Y25-D27 PolarHBondContact O-N 2.54Å; D27-S53 VanDerWaalsContact O-CB 3.28Å; D27-S53 WeakPolarHBondContact O-CB 3.41Å; D27-S53 PolarHBondContact O-N 3.21Å; D27-S53 PolarHBondContact O-OG 3.3Å
28R98.5Very high96.9Very high93 Ų9355.9 Ų55.935%0.35132%0.315SS..EExtended strand (participates in β ladder)trans-124.9144.3-175.6-57.4-169.4176.5-138.60.5113.8R22 Y25 P26 L50 V51R22-R28 WeakPolarHBondContact CD-O 3.49Å; R22-R28 PolarHBondContact NH1-O 3.01Å; Y25-R28 PolarHBondContact O-N 3.08Å; Y25-R28 VanDerWaalsContact O-N 3.08Å; P26-R28 PolarHBondContact O-N 3.23Å; R28-L50 HydrophobicContact CB-CD1 3.68Å; R28-L50 HydrophobicContact CB-CD2 4.27Å; R28-L50 HydrophobicContact CB-CG 3.64Å; R28-L50 HydrophobicContact CG-CG 4.29Å; R28-L50 PolarHBondContact NH1-O 2.9Å; R28-V51 CarbonylContact C-O 3.34Å; R28-V51 WeakPolarHBondContact CA-O 3.12Å; R28-V51 WeakPolarHBondContact CB-O 3.41Å
29V98.4Very high96.6Very high1 Ų156 Ų561%0.00632%0.315CS..EExtended strand (participates in β ladder)trans-101.6131.1178.2-62.20000110.7V31 V51 M91 Y95V29-V31 HydrophobicContact CG2-CG2 3.86Å; V29-V51 HydrophobicContact CG2-CB 3.96Å; V29-V51 PolarHBondContact N-O 2.93Å; V29-V51 PolarHBondContact O-N 3.31Å; V29-M91 HydrophobicContact CG2-CB 3.97Å; V29-Y95 HydrophobicContact CB-CD2 3.88Å; V29-Y95 HydrophobicContact CB-CG 4Å; V29-Y95 HydrophobicContact CG1-CD1 4.05Å; V29-Y95 HydrophobicContact CG1-CD2 4.04Å; V29-Y95 HydrophobicContact CG1-CG 3.64Å
30P98.6Very high96.3Very high3 Ų361.5 Ų61.52%0.01933%0.331CS..EExtended strand (participates in β ladder)trans-79.5123.3173.533.6-35.4000109.4I21 R22 Y49 L50 Y95 G103 F104 L105I21-P30 HydrophobicContact CG2-CB 3.88Å; I21-P30 HydrophobicContact CG2-CG 4.2Å; R22-P30 VanDerWaalsContact CD-CD 3.42Å; R22-P30 HydrophobicContact CG-CG 4.12Å; P30-Y49 WeakPolarHBondContact CA-O 3.05Å; P30-L50 HydrophobicContact CB-CD1 4.47Å; P30-Y95 HydrophobicContact CG-CE2 4.18Å; P30-G103 WeakPolarHBondContact CG-O 3.31Å; P30-F104 HydrophobicContact CB-CD1 3.61Å; P30-F104 HydrophobicContact CB-CE1 3.66Å; P30-F104 HydrophobicContact CG-CD1 4.19Å; P30-F104 HydrophobicContact CG-CE1 4.49Å; P30-L105 PolarHBondContact O-N 3.38Å
31V98.7Very high96.1Very high1 Ų154.6 Ų54.61%0.00630%0.301CS..EExtended strand (participates in β ladder)trans-125.4130-174.3-171.10000110V29 V33 Y49 V51 F60 M91 L105 V107V29-V31 HydrophobicContact CG2-CG2 3.86Å; V31-V33 HydrophobicContact CG1-CG2 3.95Å; V31-Y49 PolarHBondContact N-O 3.21Å; V31-Y49 PolarHBondContact O-N 3.32Å; V31-V51 HydrophobicContact CB-CG2 4.21Å; V31-V51 HydrophobicContact CG2-CB 4.27Å; V31-V51 HydrophobicContact CG2-CG2 3.71Å; V31-F60 HydrophobicContact CB-CZ 4.44Å; V31-F60 HydrophobicContact CG1-CE1 4.19Å; V31-F60 HydrophobicContact CG1-CZ 3.94Å; V31-M91 HydrophobicContact CG1-CE 4.49Å; V31-M91 HydrophobicContact CG2-CE 3.96Å; V31-L105 CarbonylContact C-O 3.52Å; V31-L105 VanDerWaalsContact CA-O 3.3Å; V31-L105 WeakPolarHBondContact CA-O 3.44Å; V31-L105 HydrophobicContact CG1-CD2 4.5Å; V31-L105 HydrophobicContact CG2-CB 4.4Å; V31-L105 HydrophobicContact CG2-CD2 4.31Å; V31-V107 HydrophobicContact CG1-CB 4.19Å; V31-V107 HydrophobicContact CG1-CG2 3.6Å
32I98.5Very high96Very high0 Ų056.1 Ų56.10%031%0.313CS..EExtended strand (participates in β ladder)trans-98.3122.9170.1-56.1-59000108F5 E34 R47 K48 F104 L105 Y106 V107F5-I32 HydrophobicContact CB-CG2 3.79Å; F5-I32 HydrophobicContact CD1-CB 4.49Å; F5-I32 HydrophobicContact CD1-CD1 3.59Å; F5-I32 HydrophobicContact CD1-CG1 3.62Å; F5-I32 HydrophobicContact CD1-CG2 4.12Å; F5-I32 HydrophobicContact CD2-CD1 4.22Å; F5-I32 HydrophobicContact CE1-CD1 3.52Å; F5-I32 HydrophobicContact CE1-CG1 3.84Å; F5-I32 HydrophobicContact CE2-CD1 4.19Å; F5-I32 HydrophobicContact CG-CD1 3.95Å; F5-I32 HydrophobicContact CG-CG1 4.24Å; F5-I32 HydrophobicContact CG-CG2 4.03Å; F5-I32 HydrophobicContact CZ-CD1 3.85Å; I32-E34 HydrophobicContact CG2-CG 4.09Å; I32-R47 CarbonylContact C-O 3.49Å; I32-R47 WeakPolarHBondContact CA-O 3.4Å; I32-K48 HydrophobicContact CD1-CB 4.38Å; I32-K48 HydrophobicContact CD1-CD 4.12Å; I32-K48 HydrophobicContact CD1-CG 3.68Å; I32-F104 HydrophobicContact CD1-CD1 3.66Å; I32-F104 HydrophobicContact CD1-CE1 3.88Å; I32-F104 HydrophobicContact CD1-CG 4.27Å; I32-F104 HydrophobicContact CG1-CB 3.95Å; I32-F104 HydrophobicContact CG1-CD1 3.69Å; I32-F104 HydrophobicContact CG1-CE1 4.4Å; I32-F104 HydrophobicContact CG1-CG 3.92Å; I32-L105 PolarHBondContact N-O 3.15Å; I32-Y106 HydrophobicContact CB-CD1 3.74Å; I32-Y106 HydrophobicContact CB-CE1 3.88Å; I32-Y106 HydrophobicContact CB-CG 4.39Å; I32-Y106 HydrophobicContact CG1-CD1 4.24Å; I32-Y106 HydrophobicContact CG1-CE1 3.93Å; I32-Y106 HydrophobicContact CG2-CD1 3.89Å; I32-Y106 HydrophobicContact CG2-CE1 3.9Å; I32-V107 PolarHBondContact O-N 3.05Å
33V98Very high95.9Very high0 Ų058.2 Ų58.20%033%0.329CS..EExtended strand (participates in β ladder)trans-116.5115.6-178.3-175.50000109.6V31 I44 R47 Y49 F60 I64 V107 Y109V31-V33 HydrophobicContact CG1-CG2 3.95Å; V33-I44 HydrophobicContact CG1-CD1 4.1Å; V33-R47 PolarHBondContact N-O 3.41Å; V33-R47 WeakPolarHBondContact O-CA 3.36Å; V33-R47 VanDerWaalsContact O-CB 3.32Å; V33-R47 WeakPolarHBondContact O-CB 3.36Å; V33-R47 WeakPolarHBondContact O-CG 3.43Å; V33-Y49 HydrophobicContact CB-CD2 4.04Å; V33-Y49 HydrophobicContact CB-CE2 3.94Å; V33-Y49 HydrophobicContact CG2-CD2 3.54Å; V33-Y49 HydrophobicContact CG2-CE2 3.89Å; V33-Y49 HydrophobicContact CG2-CG 4.48Å; V33-F60 HydrophobicContact CG2-CE1 4.17Å; V33-F60 HydrophobicContact CG2-CZ 3.65Å; V33-I64 HydrophobicContact CG1-CD1 4.12Å; V33-I64 HydrophobicContact CG2-CD1 4.12Å; V33-V107 VanDerWaalsContact CA-O 3.25Å; V33-V107 WeakPolarHBondContact CA-O 3.48Å; V33-Y109 HydrophobicContact CG1-CD1 3.61Å; V33-Y109 HydrophobicContact CG1-CE1 4.01Å
34E97Very high95.8Very high13 Ų1355 Ų556%0.06130%0.299CS..EExtended strand (participates in β ladder)trans-129151.8178.3-60.1-161.4156.700112.2W3 M4 F5 I32 R47 V107 A108 Y109W3-E34 WeakPolarHBondContact CA-OE2 3.3Å; W3-E34 HydrophobicContact CE3-CB 3.92Å; W3-E34 HydrophobicContact CE3-CG 3.9Å; W3-E34 HydrophobicContact CZ3-CB 3.88Å; W3-E34 HydrophobicContact CZ3-CG 4.16Å; M4-E34 PolarHBondContact N-OE2 3.36Å; F5-E34 WeakPolarHBondContact CB-OE1 3.4Å; F5-E34 PolarHBondContact N-OE1 3.06Å; I32-E34 HydrophobicContact CG2-CG 4.09Å; E34-R47 HydrophobicContact CG-CG 4.5Å; E34-R47 IonicContact OE1-NH1 3.3Å; E34-R47 PolarHBondContact OE1-NH1 2.92Å; E34-V107 PolarHBondContact N-O 3.37Å; E34-V107 VanDerWaalsContact N-O 3.1Å; E34-A108 CarbonylContact O-C 3.56Å; E34-A108 WeakPolarHBondContact O-CA 3.33Å; E34-Y109 WeakPolarHBondContact O-CD1 3.4Å; E34-Y109 WeakPolarHBondContact O-CE1 3.18Å; E34-Y109 PolarHBondContact O-N 3.47Å
35K95.3Very high95.6Very high57 Ų5753.4 Ų53.425%0.24830%0.298CS..EExtended strand (participates in β ladder)trans-74.8140.6176.6-164.4173.268.4-177.70109.4S37 S39 I41 D43 Y109K35-S37 PolarHBondContact O-N 3.26Å; K35-S39 WeakPolarHBondContact CE-O 3.18Å; K35-I41 HydrophobicContact CD-CG2 3.65Å; K35-I41 WeakPolarHBondContact CD-O 3.4Å; K35-I41 HydrophobicContact CG-CG2 3.76Å; K35-I41 PolarHBondContact NZ-O 2.95Å; K35-D43 WeakPolarHBondContact CD-OD1 3.38Å; K35-D43 WeakPolarHBondContact CE-OD1 3.5Å; K35-D43 IonicContact NZ-OD1 2.77Å; K35-D43 PolarHBondContact NZ-OD1 3.28Å; K35-D43 IonicContact NZ-OD2 2.64Å; K35-D43 PolarHBondContact NZ-OD2 3.37Å; K35-Y109 HydrophobicContact CB-CE1 3.91Å; K35-Y109 HydrophobicContact CB-CE2 4.21Å; K35-Y109 WeakPolarHBondContact CB-OH 3.2Å; K35-Y109 HydrophobicContact CD-CE2 4.4Å; K35-Y109 HydrophobicContact CG-CE2 3.97Å; K35-Y109 VanDerWaalsContact N-CE1 3.29Å
36V93.9Very high95.4Very high8 Ų855.7 Ų55.75%0.04831%0.309CS..PPolyproline II helixtrans-63.3129.7167.9-179.60000109.5G38 S39 F79 A108 Y109 F115V36-G38 PolarHBondContact O-N 3.45Å; V36-S39 WeakPolarHBondContact O-CB 3.45Å; V36-S39 PolarHBondContact O-N 3.35Å; V36-S39 VanDerWaalsContact O-N 3.08Å; V36-F79 HydrophobicContact CG2-CD2 4.4Å; V36-A108 HydrophobicContact CG2-CB 3.82Å; V36-Y109 PolarHBondContact N-O 3.5Å; V36-F115 HydrophobicContact CB-CE2 4.35Å; V36-F115 HydrophobicContact CG1-CD2 4.36Å; V36-F115 HydrophobicContact CG1-CE2 3.78Å; V36-F115 HydrophobicContact CG1-CZ 4.13Å; V36-F115 HydrophobicContact CG2-CD2 4.18Å; V36-F115 HydrophobicContact CG2-CE2 3.59Å
37S89.6Confident95.3Very high108 Ų10855.4 Ų55.476%0.75530%0.296SS*.THydrogen-bonded Turntrans-53.3134.7175.8-57.70000111.1K35 S39K35-S37 PolarHBondContact O-N 3.26Å; S37-S39 VanDerWaalsContact C-N 3.25Å; S37-S39 PolarHBondContact O-N 3.41Å
38G88.7Confident95.3Very high69 Ų6955.8 Ų55.871%0.71129%0.294SS*.THydrogen-bonded Turntrans83.9-15.6-178.200000115.1V36 Q40V36-G38 PolarHBondContact O-N 3.45Å; G38-Q40 PolarHBondContact O-N 2.84Å; G38-Q40 PolarHBondContact O-NE2 2.82Å
39S92.3Very high95.3Very high8 Ų853.4 Ų53.46%0.05629%0.285CS..  trans-65.5133.3178.1-163.80000111.7K35 V36 S37 I41 S110 G111K35-S39 WeakPolarHBondContact CE-O 3.18Å; V36-S39 WeakPolarHBondContact O-CB 3.45Å; V36-S39 PolarHBondContact O-N 3.35Å; V36-S39 VanDerWaalsContact O-N 3.08Å; S37-S39 VanDerWaalsContact C-N 3.25Å; S37-S39 PolarHBondContact O-N 3.41Å; S39-I41 PolarHBondContact O-N 3.19Å; S39-I41 WeakPolarHBondContact OG-CG2 3.46Å; S39-S110 PolarHBondContact OG-OG 2.8Å; S39-G111 PolarHBondContact OG-N 3.04Å
40Q91.8Very high95.3Very high177 Ų17755.7 Ų55.783%0.82730%0.297SS*.  trans-81.93.7178.9-57.5-57.2-56.300113.4G38G38-Q40 PolarHBondContact O-N 2.84Å; G38-Q40 PolarHBondContact O-NE2 2.82Å
41I94.6Very high95.3Very high13 Ų1355.8 Ų55.87%0.06730%0.298CS..SBendtrans-69.2150.7174.4-163.5161.6000110.8K35 S39 I68 L70 I76 Y109K35-I41 HydrophobicContact CD-CG2 3.65Å; K35-I41 WeakPolarHBondContact CD-O 3.4Å; K35-I41 HydrophobicContact CG-CG2 3.76Å; K35-I41 PolarHBondContact NZ-O 2.95Å; S39-I41 PolarHBondContact O-N 3.19Å; S39-I41 WeakPolarHBondContact OG-CG2 3.46Å; I41-I68 HydrophobicContact CD1-CD1 3.82Å; I41-I68 HydrophobicContact CG1-CD1 3.79Å; I41-L70 HydrophobicContact CD1-CD1 4.34Å; I41-L70 HydrophobicContact CD1-CD2 3.97Å; I41-L70 HydrophobicContact CG1-CD1 4.19Å; I41-I76 HydrophobicContact CD1-CB 4.2Å; I41-I76 HydrophobicContact CD1-CD1 4.26Å; I41-I76 HydrophobicContact CD1-CG1 4Å; I41-Y109 HydrophobicContact CD1-CD2 4.2Å; I41-Y109 HydrophobicContact CG1-CE2 4.47Å; I41-Y109 HydrophobicContact CG2-CD2 3.83Å; I41-Y109 HydrophobicContact CG2-CE2 3.66Å
42V95.3Very high95.2Very high79 Ų7957.7 Ų57.748%0.47931%0.31SS..PPolyproline II helixtrans-62.3140-178.1-175.30000110.4I68 Y109V42-I68 HydrophobicContact CB-CB 4.44Å; V42-Y109 WeakPolarHBondContact O-CE2 3.44Å; V42-Y109 PolarHBondContact O-OH 3.34Å
43D94.9Very high95.2Very high106 Ų10659.5 Ų59.557%0.56732%0.323SS*.PPolyproline II helixtrans-68.5144.7176.5-71.5-63.5000112.6K35 Y109K35-D43 WeakPolarHBondContact CD-OD1 3.38Å; K35-D43 WeakPolarHBondContact CE-OD1 3.5Å; K35-D43 IonicContact NZ-OD1 2.77Å; K35-D43 PolarHBondContact NZ-OD1 3.28Å; K35-D43 IonicContact NZ-OD2 2.64Å; K35-D43 PolarHBondContact NZ-OD2 3.37Å; D43-Y109 WeakPolarHBondContact CA-OH 3.42Å
44I95.9Very high95.2Very high16 Ų1665 Ų658%0.08235%0.352CS..PPolyproline II helixtrans-87.7133.2174.4-156.9168.8000109.6V33 K46 R47 Y49 I64 R67 I68 Y109V33-I44 HydrophobicContact CG1-CD1 4.1Å; I44-K46 WeakPolarHBondContact CG1-O 3.21Å; I44-R47 HydrophobicContact CG2-CG 4.32Å; I44-Y49 HydrophobicContact CD1-CE2 3.87Å; I44-Y49 WeakPolarHBondContact CD1-OH 3.31Å; I44-Y49 WeakPolarHBondContact CG1-OH 3.3Å; I44-I64 HydrophobicContact CD1-CD1 3.94Å; I44-I64 HydrophobicContact CD1-CG2 4.13Å; I44-R67 HydrophobicContact CD1-CG 4.22Å; I44-R67 HydrophobicContact CG1-CG 3.93Å; I44-I68 HydrophobicContact CB-CG2 3.83Å; I44-I68 HydrophobicContact CD1-CG2 4.35Å; I44-I68 HydrophobicContact CG1-CG2 3.84Å; I44-Y109 HydrophobicContact CB-CE1 4.16Å; I44-Y109 WeakPolarHBondContact CB-OH 3.49Å; I44-Y109 HydrophobicContact CG2-CE1 3.86Å; I44-Y109 PolarHBondContact N-OH 2.96Å
45D94Very high95.3Very high107 Ų10765.6 Ų65.657%0.57236%0.355SS*.SBendtrans-72.3-34.3-175.970.2-37.7000112.8R67D45-R67 IonicContact OD1-CZ 3.87Å; D45-R67 IonicContact OD1-NE 3.42Å; D45-R67 PolarHBondContact OD1-NE 2.9Å; D45-R67 IonicContact OD1-NH2 2.75Å; D45-R67 PolarHBondContact OD1-NH2 3.32Å; D45-R67 IonicContact OD2-CZ 3.27Å; D45-R67 IonicContact OD2-NE 3.4Å; D45-R67 IonicContact OD2-NH2 3.54Å; D45-R67 PolarHBondContact OD2-NH2 2.94Å
46K94.8Very high95.5Very high128 Ų12864.6 Ų64.656%0.55735%0.354SS*.  trans-122.7132.7176.2-66.2-173.1-178.8-175.70109.9I44 Y49I44-K46 WeakPolarHBondContact CG1-O 3.21Å; K46-Y49 WeakPolarHBondContact O-CE2 3.45Å; K46-Y49 VanDerWaalsContact O-CZ 3.25Å; K46-Y49 PolarHBondContact O-OH 3.32Å
47R95.6Very high95.7Very high87 Ų8764.3 Ų64.333%0.32835%0.352SS..  trans-97.8-26.6-179-58.1175.2-170.8-178.55113M4 I32 V33 E34 I44 Y49M4-R47 PolarHBondContact SD-NH1 3.48Å; M4-R47 VanDerWaalsContact SD-NH1 3.4Å; M4-R47 PolarHBondContact SD-NH2 3.04Å; I32-R47 CarbonylContact C-O 3.49Å; I32-R47 WeakPolarHBondContact CA-O 3.4Å; V33-R47 PolarHBondContact N-O 3.41Å; V33-R47 WeakPolarHBondContact O-CA 3.36Å; V33-R47 VanDerWaalsContact O-CB 3.32Å; V33-R47 WeakPolarHBondContact O-CB 3.36Å; V33-R47 WeakPolarHBondContact O-CG 3.43Å; E34-R47 HydrophobicContact CG-CG 4.5Å; E34-R47 IonicContact OE1-NH1 3.3Å; E34-R47 PolarHBondContact OE1-NH1 2.92Å; I44-R47 HydrophobicContact CG2-CG 4.32Å; R47-Y49 WeakPolarHBondContact O-CD2 3.41Å
48K97.1Very high96.1Very high98 Ų9861.1 Ų61.143%0.42633%0.333SS..EExtended strand (participates in β ladder)trans-93.4123.9-178.4-57.1-161.7-66.4-174.20111F5 E17 I32F5-K48 HydrophobicContact CD2-CD 4.44Å; F5-K48 HydrophobicContact CE2-CD 3.66Å; F5-K48 HydrophobicContact CE2-CG 4.3Å; F5-K48 HydrophobicContact CZ-CD 4.01Å; E17-K48 IonicContact OE1-NZ 2.69Å; E17-K48 PolarHBondContact OE1-NZ 3.01Å; E17-K48 IonicContact OE2-NZ 3.54Å; I32-K48 HydrophobicContact CD1-CB 4.38Å; I32-K48 HydrophobicContact CD1-CD 4.12Å; I32-K48 HydrophobicContact CD1-CG 3.68Å
49Y98.1Very high96.6Very high42 Ų4262.7 Ų62.717%0.16532%0.321CS..EExtended strand (participates in β ladder)trans-124.5148.3177.9-67.7-92.5000111P30 V31 V33 I44 K46 R47 I64P30-Y49 WeakPolarHBondContact CA-O 3.05Å; V31-Y49 PolarHBondContact N-O 3.21Å; V31-Y49 PolarHBondContact O-N 3.32Å; V33-Y49 HydrophobicContact CB-CD2 4.04Å; V33-Y49 HydrophobicContact CB-CE2 3.94Å; V33-Y49 HydrophobicContact CG2-CD2 3.54Å; V33-Y49 HydrophobicContact CG2-CE2 3.89Å; V33-Y49 HydrophobicContact CG2-CG 4.48Å; I44-Y49 HydrophobicContact CD1-CE2 3.87Å; I44-Y49 WeakPolarHBondContact CD1-OH 3.31Å; I44-Y49 WeakPolarHBondContact CG1-OH 3.3Å; K46-Y49 WeakPolarHBondContact O-CE2 3.45Å; K46-Y49 VanDerWaalsContact O-CZ 3.25Å; K46-Y49 PolarHBondContact O-OH 3.32Å; R47-Y49 WeakPolarHBondContact O-CD2 3.41Å; Y49-I64 HydrophobicContact CE1-CD1 4.42Å; Y49-I64 HydrophobicContact CE2-CD1 4.23Å
50L98.1Very high96.8Very high49 Ų4962.4 Ų62.426%0.25732%0.319SS..EExtended strand (participates in β ladder)trans-119.899.9170.2-171.467.7000108.2I21 Y25 R28 P30I21-L50 HydrophobicContact CD1-CD2 4.23Å; I21-L50 HydrophobicContact CG1-CD1 3.86Å; I21-L50 HydrophobicContact CG1-CD2 4.05Å; Y25-L50 HydrophobicContact CD1-CD2 4.5Å; Y25-L50 HydrophobicContact CD2-CD2 3.41Å; Y25-L50 VanDerWaalsContact CD2-CD2 3.41Å; Y25-L50 HydrophobicContact CE2-CD2 3.97Å; Y25-L50 HydrophobicContact CG-CD2 3.7Å; R28-L50 HydrophobicContact CB-CD1 3.68Å; R28-L50 HydrophobicContact CB-CD2 4.27Å; R28-L50 HydrophobicContact CB-CG 3.64Å; R28-L50 HydrophobicContact CG-CG 4.29Å; R28-L50 PolarHBondContact NH1-O 2.9Å; P30-L50 HydrophobicContact CB-CD1 4.47Å
51V98.2Very high97.1Very high6 Ų656 Ų564%0.03629%0.289CS..EExtended strand (participates in β ladder)trans-104135.6-163.1-171.70000109.7R28 V29 V31 S53 I55 F60 M91R28-V51 CarbonylContact C-O 3.34Å; R28-V51 WeakPolarHBondContact CA-O 3.12Å; R28-V51 WeakPolarHBondContact CB-O 3.41Å; V29-V51 HydrophobicContact CG2-CB 3.96Å; V29-V51 PolarHBondContact N-O 2.93Å; V29-V51 PolarHBondContact O-N 3.31Å; V31-V51 HydrophobicContact CB-CG2 4.21Å; V31-V51 HydrophobicContact CG2-CB 4.27Å; V31-V51 HydrophobicContact CG2-CG2 3.71Å; V51-S53 PolarHBondContact O-N 3.48Å; V51-I55 HydrophobicContact CG1-CD1 3.36Å; V51-I55 HydrophobicContact CG1-CG1 3.75Å; V51-F60 HydrophobicContact CG1-CD2 3.88Å; V51-F60 HydrophobicContact CG1-CE2 4.27Å; V51-F60 HydrophobicContact CG2-CD2 3.95Å; V51-F60 HydrophobicContact CG2-CE2 3.47Å; V51-F60 VanDerWaalsContact CG2-CE2 3.47Å; V51-F60 HydrophobicContact CG2-CZ 4.21Å; V51-M91 HydrophobicContact CG1-CB 4.3Å; V51-M91 HydrophobicContact CG1-CG 4.01Å
52P98.5Very high97.2Very high40 Ų4062.8 Ų62.826%0.2631%0.314SS..EExtended strand (participates in β ladder)trans-55.1137.7170.9-22.933.8000111.4D54 I55P52-D54 VanDerWaalsContact C-N 3.26Å; P52-D54 WeakPolarHBondContact CB-OD1 3.4Å; P52-D54 PolarHBondContact O-N 3.42Å; P52-I55 HydrophobicContact CB-CG2 4.18Å; P52-I55 HydrophobicContact CG-CG2 4.49Å; P52-I55 WeakPolarHBondContact O-CG1 3.04Å
53S98.4Very high97.3Very high39 Ų3962.2 Ų62.227%0.27331%0.308SS..THydrogen-bonded Turntrans-69.5-21.4-176.351.40000114.1D27 V51 T90 G92D27-S53 VanDerWaalsContact O-CB 3.28Å; D27-S53 WeakPolarHBondContact O-CB 3.41Å; D27-S53 PolarHBondContact O-N 3.21Å; D27-S53 PolarHBondContact O-OG 3.3Å; V51-S53 PolarHBondContact O-N 3.48Å; S53-T90 WeakPolarHBondContact O-CB 3.49Å; S53-G92 WeakPolarHBondContact O-CA 3.46Å; S53-G92 PolarHBondContact O-N 2.98Å
54D98.1Very high97.4Very high115 Ų11557.2 Ų57.262%0.61528%0.281SS*.THydrogen-bonded Turntrans-88.4-19.5-174.162.7-31.7000114P52P52-D54 VanDerWaalsContact C-N 3.26Å; P52-D54 WeakPolarHBondContact CB-OD1 3.4Å; P52-D54 PolarHBondContact O-N 3.42Å
55I98.4Very high97.5Very high25 Ų2559.3 Ų59.313%0.12829%0.288CS..SBendtrans-70148.6177.471.7165.3000111.1V51 P52 Q59 F60 I63 T90 M91V51-I55 HydrophobicContact CG1-CD1 3.36Å; V51-I55 HydrophobicContact CG1-CG1 3.75Å; P52-I55 HydrophobicContact CB-CG2 4.18Å; P52-I55 HydrophobicContact CG-CG2 4.49Å; P52-I55 WeakPolarHBondContact O-CG1 3.04Å; I55-Q59 VanDerWaalsContact CA-OE1 3.26Å; I55-Q59 HydrophobicContact CB-CB 4.18Å; I55-F60 HydrophobicContact CD1-CB 4.11Å; I55-F60 HydrophobicContact CD1-CD2 4.45Å; I55-I63 HydrophobicContact CD1-CD1 3.76Å; I55-T90 CarbonylContact O-C 3.46Å; I55-T90 VanDerWaalsContact O-CA 3.3Å; I55-T90 WeakPolarHBondContact O-CA 3.49Å; I55-M91 HydrophobicContact CD1-CG 4.41Å; I55-M91 HydrophobicContact CG1-CB 4.44Å; I55-M91 HydrophobicContact CG1-CG 3.85Å; I55-M91 PolarHBondContact O-N 3.15Å
56T98.6Very high97.6Very high36 Ų3660.5 Ų60.522%0.22129%0.288CS..BIsolated β-bridgetrans-79.5160.4177.865.50000112.4A58 Q59 F60 L89T56-A58 PolarHBondContact O-N 3.06Å; T56-Q59 PolarHBondContact O-N 2.9Å; T56-Q59 VanDerWaalsContact O-N 3.1Å; T56-Q59 WeakPolarHBondContact OG1-CG 3.32Å; T56-Q59 PolarHBondContact OG1-N 3.43Å; T56-Q59 PolarHBondContact OG1-OE1 2.7Å; T56-F60 PolarHBondContact O-N 3.2Å; T56-L89 CarbonylContact C-O 3.46Å; T56-L89 VanDerWaalsContact CA-O 3.25Å; T56-L89 WeakPolarHBondContact CA-O 3.47Å
57V98.5Very high97.7Very high3 Ų359.4 Ų59.42%0.01828%0.281CS..Hα-helixtrans-53.8-38.9169.5169.80000111.2F60 M61 L78 P85 L89 M91 L94V57-F60 PolarHBondContact O-N 2.9Å; V57-M61 WeakPolarHBondContact O-CB 3.25Å; V57-M61 PolarHBondContact O-N 2.82Å; V57-L78 HydrophobicContact CG1-CD1 4.45Å; V57-P85 HydrophobicContact CG1-CB 4.46Å; V57-P85 HydrophobicContact CG1-CG 3.88Å; V57-P85 HydrophobicContact CG2-CB 4.37Å; V57-P85 HydrophobicContact CG2-CG 4.46Å; V57-L89 HydrophobicContact CG2-CB 4.31Å; V57-L89 WeakPolarHBondContact CG2-O 3.47Å; V57-L89 PolarHBondContact N-O 3.1Å; V57-M91 HydrophobicContact CG2-SD 4.11Å; V57-L94 HydrophobicContact CG2-CD2 3.72Å
58A98.2Very high97.8Very high41 Ų4155.8 Ų55.834%0.33927%0.268SS..Hα-helixtrans-62.4-44.117600000112.6T56 M61 W62 S87T56-A58 PolarHBondContact O-N 3.06Å; A58-M61 PolarHBondContact O-N 3.02Å; A58-W62 PolarHBondContact O-N 2.75Å; A58-S87 WeakPolarHBondContact CB-O 3.48Å; A58-S87 PolarHBondContact N-O 3.3Å
59Q98.4Very high97.7Very high101 Ų10159.2 Ų59.247%0.47229%0.285SS..Hα-helixtrans-65.4-41175.8-72.3169.1-39.300111.1I55 T56 W62 I63I55-Q59 VanDerWaalsContact CA-OE1 3.26Å; I55-Q59 HydrophobicContact CB-CB 4.18Å; T56-Q59 PolarHBondContact O-N 2.9Å; T56-Q59 VanDerWaalsContact O-N 3.1Å; T56-Q59 WeakPolarHBondContact OG1-CG 3.32Å; T56-Q59 PolarHBondContact OG1-N 3.43Å; T56-Q59 PolarHBondContact OG1-OE1 2.7Å; Q59-W62 WeakPolarHBondContact O-CB 3.47Å; Q59-W62 PolarHBondContact O-N 3.27Å; Q59-I63 WeakPolarHBondContact O-CG1 3.31Å; Q59-I63 PolarHBondContact O-N 2.82Å
60F98.3Very high97.6Very high2 Ų258 Ų581%0.00928%0.281CS..Hα-helixtrans-62.9-44.7175.8-176.2-118.6000112.3V31 V33 V51 I55 T56 V57 W62 I63 I64 L78 M91 V107V31-F60 HydrophobicContact CB-CZ 4.44Å; V31-F60 HydrophobicContact CG1-CE1 4.19Å; V31-F60 HydrophobicContact CG1-CZ 3.94Å; V33-F60 HydrophobicContact CG2-CE1 4.17Å; V33-F60 HydrophobicContact CG2-CZ 3.65Å; V51-F60 HydrophobicContact CG1-CD2 3.88Å; V51-F60 HydrophobicContact CG1-CE2 4.27Å; V51-F60 HydrophobicContact CG2-CD2 3.95Å; V51-F60 HydrophobicContact CG2-CE2 3.47Å; V51-F60 VanDerWaalsContact CG2-CE2 3.47Å; V51-F60 HydrophobicContact CG2-CZ 4.21Å; I55-F60 HydrophobicContact CD1-CB 4.11Å; I55-F60 HydrophobicContact CD1-CD2 4.45Å; T56-F60 PolarHBondContact O-N 3.2Å; V57-F60 PolarHBondContact O-N 2.9Å; F60-W62 VanDerWaalsContact C-N 3.25Å; F60-W62 PolarHBondContact O-N 2.77Å; F60-I63 WeakPolarHBondContact O-CA 3.45Å; F60-I63 WeakPolarHBondContact O-CB 3.22Å; F60-I63 PolarHBondContact O-N 3.09Å; F60-I64 HydrophobicContact CD1-CG1 4.47Å; F60-I64 HydrophobicContact CE1-CD1 4.4Å; F60-I64 HydrophobicContact CE1-CG1 4.11Å; F60-I64 HydrophobicContact CE2-CD1 3.99Å; F60-I64 HydrophobicContact CE2-CG1 4.28Å; F60-I64 HydrophobicContact CZ-CD1 3.83Å; F60-I64 HydrophobicContact CZ-CG1 4.02Å; F60-I64 WeakPolarHBondContact O-CG1 3.44Å; F60-I64 PolarHBondContact O-N 3.34Å; F60-L78 HydrophobicContact CD1-CD1 3.82Å; F60-L78 HydrophobicContact CE1-CD1 4.36Å; F60-M91 HydrophobicContact CB-CG 4.04Å; F60-M91 HydrophobicContact CB-SD 3.72Å; F60-M91 HydrophobicContact CD1-CE 3.66Å; F60-M91 HydrophobicContact CD1-SD 3.79Å; F60-M91 HydrophobicContact CD2-CE 4.46Å; F60-M91 HydrophobicContact CE1-CE 3.91Å; F60-M91 HydrophobicContact CG-CE 3.96Å; F60-M91 HydrophobicContact CG-CG 4.37Å; F60-M91 HydrophobicContact CG-SD 3.82Å; F60-M91 HydrophobicContact CZ-CE 4.4Å; F60-V107 HydrophobicContact CE1-CG1 4.34Å; F60-V107 HydrophobicContact CE1-CG2 4.36Å
61M97.4Very high97.5Very high42 Ų4258.2 Ų58.221%0.20729%0.286CS..Hα-helixtrans-57.7-38.7173.6178.916830.300112V57 A58 I64 R65 I76 L78V57-M61 WeakPolarHBondContact O-CB 3.25Å; V57-M61 PolarHBondContact O-N 2.82Å; A58-M61 PolarHBondContact O-N 3.02Å; M61-I64 PolarHBondContact O-N 2.89Å; M61-R65 WeakPolarHBondContact O-CB 3.48Å; M61-R65 PolarHBondContact O-N 2.82Å; M61-I76 HydrophobicContact CG-CG2 3.9Å; M61-I76 HydrophobicContact SD-CG2 4.22Å; M61-L78 HydrophobicContact CB-CD1 3.72Å; M61-L78 HydrophobicContact CB-CG 4.11Å; M61-L78 HydrophobicContact CG-CD1 4.36Å; M61-L78 HydrophobicContact CG-CG 4.2Å; M61-L78 HydrophobicContact SD-CG 4.45Å
62W97Very high97.2Very high156 Ų15663 Ų6359%0.59132%0.319SS*.Hα-helixtrans-64.9-39.4173.6-177.292.1000112.7A58 Q59 F60 R65 K66A58-W62 PolarHBondContact O-N 2.75Å; Q59-W62 WeakPolarHBondContact O-CB 3.47Å; Q59-W62 PolarHBondContact O-N 3.27Å; F60-W62 VanDerWaalsContact C-N 3.25Å; F60-W62 PolarHBondContact O-N 2.77Å; W62-R65 WeakPolarHBondContact O-CB 3.49Å; W62-R65 PolarHBondContact O-N 2.9Å; W62-K66 HydrophobicContact CD2-CG 4.07Å; W62-K66 HydrophobicContact CE3-CG 4.19Å; W62-K66 HydrophobicContact CH2-CG 4Å; W62-K66 HydrophobicContact CZ2-CD 4.21Å; W62-K66 HydrophobicContact CZ2-CG 3.86Å; W62-K66 HydrophobicContact CZ3-CG 4.15Å; W62-K66 WeakPolarHBondContact O-CG 3.41Å; W62-K66 PolarHBondContact O-N 2.76Å
63I97.1Very high97Very high68 Ų6868.1 Ų68.135%0.34934%0.34SS..Hα-helixtrans-61.1-48174.3-66.7167.4000110.4I55 Q59 F60 R65 K66 R67I55-I63 HydrophobicContact CD1-CD1 3.76Å; Q59-I63 WeakPolarHBondContact O-CG1 3.31Å; Q59-I63 PolarHBondContact O-N 2.82Å; F60-I63 WeakPolarHBondContact O-CA 3.45Å; F60-I63 WeakPolarHBondContact O-CB 3.22Å; F60-I63 PolarHBondContact O-N 3.09Å; I63-R65 VanDerWaalsContact C-N 3.35Å; I63-R65 PolarHBondContact O-N 3.48Å; I63-K66 PolarHBondContact O-N 3.07Å; I63-R67 PolarHBondContact O-N 3.4Å
64I97.5Very high96.8Very high0 Ų072.1 Ų72.10%035%0.352CS..Hα-helixtrans-60.7-46.4177.7-61.1-51.5000110.4V33 I44 Y49 F60 M61 K66 R67 I68 I76V33-I64 HydrophobicContact CG1-CD1 4.12Å; V33-I64 HydrophobicContact CG2-CD1 4.12Å; I44-I64 HydrophobicContact CD1-CD1 3.94Å; I44-I64 HydrophobicContact CD1-CG2 4.13Å; Y49-I64 HydrophobicContact CE1-CD1 4.42Å; Y49-I64 HydrophobicContact CE2-CD1 4.23Å; F60-I64 HydrophobicContact CD1-CG1 4.47Å; F60-I64 HydrophobicContact CE1-CD1 4.4Å; F60-I64 HydrophobicContact CE1-CG1 4.11Å; F60-I64 HydrophobicContact CE2-CD1 3.99Å; F60-I64 HydrophobicContact CE2-CG1 4.28Å; F60-I64 HydrophobicContact CZ-CD1 3.83Å; F60-I64 HydrophobicContact CZ-CG1 4.02Å; F60-I64 WeakPolarHBondContact O-CG1 3.44Å; F60-I64 PolarHBondContact O-N 3.34Å; M61-I64 PolarHBondContact O-N 2.89Å; I64-K66 VanDerWaalsContact C-N 3.32Å; I64-K66 PolarHBondContact O-N 2.62Å; I64-R67 WeakPolarHBondContact O-CB 3.47Å; I64-R67 PolarHBondContact O-N 2.75Å; I64-I68 WeakPolarHBondContact O-CG1 3.4Å; I64-I68 PolarHBondContact O-N 3.18Å; I64-I76 HydrophobicContact CB-CD1 4.48Å; I64-I76 HydrophobicContact CG2-CD1 3.88Å
65R96.8Very high96.6Very high60 Ų6069 Ų6923%0.22634%0.343CS..Hα-helixtrans-54-47.2176.1-168.6-173.2-159127.13112.5M61 W62 I63 R67 Q69 L70 P71 S72 K74 I76M61-R65 WeakPolarHBondContact O-CB 3.48Å; M61-R65 PolarHBondContact O-N 2.82Å; W62-R65 WeakPolarHBondContact O-CB 3.49Å; W62-R65 PolarHBondContact O-N 2.9Å; I63-R65 VanDerWaalsContact C-N 3.35Å; I63-R65 PolarHBondContact O-N 3.48Å; R65-R67 VanDerWaalsContact C-N 3.34Å; R65-Q69 PolarHBondContact O-N 3.34Å; R65-L70 HydrophobicContact CG-CB 3.83Å; R65-L70 HydrophobicContact CG-CD2 4.22Å; R65-L70 PolarHBondContact O-N 3.45Å; R65-P71 PolarHBondContact NE-O 3.22Å; R65-P71 PolarHBondContact NH2-O 3.1Å; R65-S72 VanDerWaalsContact NH2-CA 3.27Å; R65-S72 PolarHBondContact NH2-O 3.28Å; R65-K74 PolarHBondContact NH2-O 3.04Å; R65-I76 HydrophobicContact CB-CG2 4.47Å; R65-I76 HydrophobicContact CG-CG2 4.46Å
66K96.5Very high96.5Very high132 Ų13268.3 Ų68.357%0.57434%0.339SS*.Hα-helixtrans-63.9-39176.4-76.8-68.8-172.2179.90111.7W62 I63 I64 Q69W62-K66 HydrophobicContact CD2-CG 4.07Å; W62-K66 HydrophobicContact CE3-CG 4.19Å; W62-K66 HydrophobicContact CH2-CG 4Å; W62-K66 HydrophobicContact CZ2-CD 4.21Å; W62-K66 HydrophobicContact CZ2-CG 3.86Å; W62-K66 HydrophobicContact CZ3-CG 4.15Å; W62-K66 WeakPolarHBondContact O-CG 3.41Å; W62-K66 PolarHBondContact O-N 2.76Å; I63-K66 PolarHBondContact O-N 3.07Å; I64-K66 VanDerWaalsContact C-N 3.32Å; I64-K66 PolarHBondContact O-N 2.62Å; K66-Q69 PolarHBondContact O-N 3.11Å; K66-Q69 VanDerWaalsContact O-N 3.15Å
67R97.1Very high96.3Very high106 Ų10669.5 Ų69.540%0.434%0.341SS..Hα-helixtrans-62.4-44.5-179.6-171.466177.1-178.65.1112.5I44 D45 I63 I64 R65 Q69I44-R67 HydrophobicContact CD1-CG 4.22Å; I44-R67 HydrophobicContact CG1-CG 3.93Å; D45-R67 IonicContact OD1-CZ 3.87Å; D45-R67 IonicContact OD1-NE 3.42Å; D45-R67 PolarHBondContact OD1-NE 2.9Å; D45-R67 IonicContact OD1-NH2 2.75Å; D45-R67 PolarHBondContact OD1-NH2 3.32Å; D45-R67 IonicContact OD2-CZ 3.27Å; D45-R67 IonicContact OD2-NE 3.4Å; D45-R67 IonicContact OD2-NH2 3.54Å; D45-R67 PolarHBondContact OD2-NH2 2.94Å; I63-R67 PolarHBondContact O-N 3.4Å; I64-R67 WeakPolarHBondContact O-CB 3.47Å; I64-R67 PolarHBondContact O-N 2.75Å; R65-R67 VanDerWaalsContact C-N 3.34Å; R67-Q69 PolarHBondContact O-N 3.03Å
68I96.8Very high96.2Very high11 Ų1169.6 Ų69.66%0.05634%0.342CS..THydrogen-bonded Turntrans-85.26.9177.664.3162.9000113.1I41 V42 I44 I64 L70 I76 Y109I41-I68 HydrophobicContact CD1-CD1 3.82Å; I41-I68 HydrophobicContact CG1-CD1 3.79Å; V42-I68 HydrophobicContact CB-CB 4.44Å; I44-I68 HydrophobicContact CB-CG2 3.83Å; I44-I68 HydrophobicContact CD1-CG2 4.35Å; I44-I68 HydrophobicContact CG1-CG2 3.84Å; I64-I68 WeakPolarHBondContact O-CG1 3.4Å; I64-I68 PolarHBondContact O-N 3.18Å; I68-L70 HydrophobicContact CD1-CB 3.79Å; I68-L70 HydrophobicContact CD1-CD1 4.36Å; I68-L70 HydrophobicContact CD1-CD2 4.3Å; I68-L70 HydrophobicContact CD1-CG 4.39Å; I68-L70 HydrophobicContact CG1-CB 3.81Å; I68-L70 PolarHBondContact O-N 3.06Å; I68-I76 HydrophobicContact CD1-CD1 4.17Å; I68-Y109 HydrophobicContact CD1-CE2 4.44Å
69Q96.5Very high96.1Very high170 Ų17067.8 Ų67.879%0.79433%0.326SS*.THydrogen-bonded Turntrans52.237.2-179.3-55.5178.143.400113R65 K66 R67 P71R65-Q69 PolarHBondContact O-N 3.34Å; K66-Q69 PolarHBondContact O-N 3.11Å; K66-Q69 VanDerWaalsContact O-N 3.15Å; R67-Q69 PolarHBondContact O-N 3.03Å; Q69-P71 WeakPolarHBondContact O-CD 3.25Å
70L96.2Very high96Very high16 Ų1663.2 Ų63.28%0.08431%0.305CS..  trans-76124.7-175.9-171.677000110.7I41 R65 I68 K74 I76I41-L70 HydrophobicContact CD1-CD1 4.34Å; I41-L70 HydrophobicContact CD1-CD2 3.97Å; I41-L70 HydrophobicContact CG1-CD1 4.19Å; R65-L70 HydrophobicContact CG-CB 3.83Å; R65-L70 HydrophobicContact CG-CD2 4.22Å; R65-L70 PolarHBondContact O-N 3.45Å; I68-L70 HydrophobicContact CD1-CB 3.79Å; I68-L70 HydrophobicContact CD1-CD1 4.36Å; I68-L70 HydrophobicContact CD1-CD2 4.3Å; I68-L70 HydrophobicContact CD1-CG 4.39Å; I68-L70 HydrophobicContact CG1-CB 3.81Å; I68-L70 PolarHBondContact O-N 3.06Å; L70-K74 HydrophobicContact CD1-CB 3.67Å; L70-K74 HydrophobicContact CD1-CD 3.77Å; L70-K74 HydrophobicContact CD1-CG 4.31Å; L70-K74 HydrophobicContact CD2-CB 4.1Å; L70-K74 HydrophobicContact CG-CB 3.81Å; L70-I76 HydrophobicContact CD2-CB 3.8Å; L70-I76 HydrophobicContact CD2-CG2 4.24Å
71P94.7Very high95.6Very high53 Ų5368.9 Ų68.934%0.34434%0.336SS..  trans-57.9157.5176.7-25.235.1000113.6R65 Q69 E73 K74R65-P71 PolarHBondContact NE-O 3.22Å; R65-P71 PolarHBondContact NH2-O 3.1Å; Q69-P71 WeakPolarHBondContact O-CD 3.25Å; P71-E73 HydrophobicContact CB-CG 4.22Å; P71-E73 WeakPolarHBondContact CB-OE1 3.49Å; P71-E73 WeakPolarHBondContact CB-OE2 3.3Å; P71-E73 PolarHBondContact O-N 2.89Å; P71-K74 PolarHBondContact O-N 2.85Å
72S93.1Very high95.1Very high107 Ų10772.8 Ų72.875%0.74835%0.351SS*.THydrogen-bonded Turntrans-63-27.1-177.839.10000113.9R65R65-S72 VanDerWaalsContact NH2-CA 3.27Å; R65-S72 PolarHBondContact NH2-O 3.28Å
73E93.4Very high94.9Very high148 Ų14869.3 Ų69.369%0.69235%0.348SS*.THydrogen-bonded Turntrans-80.2-20.5-178.363.3-85.7-164.700113.4P71P71-E73 HydrophobicContact CB-CG 4.22Å; P71-E73 WeakPolarHBondContact CB-OE1 3.49Å; P71-E73 WeakPolarHBondContact CB-OE2 3.3Å; P71-E73 PolarHBondContact O-N 2.89Å
74K94.2Very high94.8Very high123 Ų12370 Ų7054%0.53536%0.355SS..SBendtrans-88.8132.4178.3-68.8-164176.2-173.30111.1R65 L70 P71R65-K74 PolarHBondContact NH2-O 3.04Å; L70-K74 HydrophobicContact CD1-CB 3.67Å; L70-K74 HydrophobicContact CD1-CD 3.77Å; L70-K74 HydrophobicContact CD1-CG 4.31Å; L70-K74 HydrophobicContact CD2-CB 4.1Å; L70-K74 HydrophobicContact CG-CB 3.81Å; P71-K74 PolarHBondContact O-N 2.85Å
75A93.6Very high94.7Very high50 Ų5070.7 Ų70.741%0.41336%0.359SS..  trans-71.8153177.600000112.1F77A75-F77 HydrophobicContact CB-CD2 4.44Å; A75-F77 HydrophobicContact CB-CE2 3.59Å; A75-F77 HydrophobicContact CB-CZ 4.09Å
76I95.9Very high94.7Very high10 Ų1074.8 Ų74.85%0.05138%0.381CS..  trans-141.3135.4168.8-175.5170.8000108.1I41 M61 I64 R65 I68 L70 Y109 S110I41-I76 HydrophobicContact CD1-CB 4.2Å; I41-I76 HydrophobicContact CD1-CD1 4.26Å; I41-I76 HydrophobicContact CD1-CG1 4Å; M61-I76 HydrophobicContact CG-CG2 3.9Å; M61-I76 HydrophobicContact SD-CG2 4.22Å; I64-I76 HydrophobicContact CB-CD1 4.48Å; I64-I76 HydrophobicContact CG2-CD1 3.88Å; R65-I76 HydrophobicContact CB-CG2 4.47Å; R65-I76 HydrophobicContact CG-CG2 4.46Å; I68-I76 HydrophobicContact CD1-CD1 4.17Å; L70-I76 HydrophobicContact CD2-CB 3.8Å; L70-I76 HydrophobicContact CD2-CG2 4.24Å; I76-Y109 HydrophobicContact CD1-CD2 4.46Å; I76-S110 WeakPolarHBondContact CA-O 3.49Å
77F95.6Very high94.7Very high61 Ų6171.6 Ų71.627%0.26838%0.375SS..EExtended strand (participates in β ladder)trans-125.6141.6176.6-60.1-87000109A75 F79 Y109 S110 E112 N113A75-F77 HydrophobicContact CB-CD2 4.44Å; A75-F77 HydrophobicContact CB-CE2 3.59Å; A75-F77 HydrophobicContact CB-CZ 4.09Å; F77-F79 HydrophobicContact CB-CE2 3.69Å; F77-F79 HydrophobicContact CB-CZ 3.87Å; F77-Y109 WeakPolarHBondContact O-CA 3.34Å; F77-S110 PolarHBondContact N-O 3.18Å; F77-S110 PolarHBondContact O-N 2.9Å; F77-E112 VanDerWaalsContact CD2-O 3.23Å; F77-E112 WeakPolarHBondContact CD2-O 3.23Å; F77-N113 HydrophobicContact CD1-CB 3.86Å; F77-N113 HydrophobicContact CD2-CB 4.05Å; F77-N113 HydrophobicContact CE1-CB 3.58Å; F77-N113 HydrophobicContact CE2-CB 3.77Å; F77-N113 HydrophobicContact CG-CB 4.09Å; F77-N113 HydrophobicContact CZ-CB 3.54Å
78L96.6Very high94.8Very high5 Ų570.9 Ų70.93%0.02639%0.387CS..EExtended strand (participates in β ladder)trans-104.2145.5171.3-59.6-173.7000109.3V57 F60 M61 P85 V107 A108V57-L78 HydrophobicContact CG1-CD1 4.45Å; F60-L78 HydrophobicContact CD1-CD1 3.82Å; F60-L78 HydrophobicContact CE1-CD1 4.36Å; M61-L78 HydrophobicContact CB-CD1 3.72Å; M61-L78 HydrophobicContact CB-CG 4.11Å; M61-L78 HydrophobicContact CG-CD1 4.36Å; M61-L78 HydrophobicContact CG-CG 4.2Å; M61-L78 HydrophobicContact SD-CG 4.45Å; L78-P85 WeakPolarHBondContact O-CD 3.49Å; L78-V107 HydrophobicContact CB-CG1 4Å; L78-V107 HydrophobicContact CD1-CG1 4.23Å; L78-V107 HydrophobicContact CD2-CG1 4.06Å; L78-V107 HydrophobicContact CG-CG1 4.33Å; L78-A108 CarbonylContact C-O 3.55Å; L78-A108 VanDerWaalsContact CA-O 3.29Å; L78-A108 WeakPolarHBondContact CA-O 3.33Å
79F95.8Very high94.8Very high3 Ų372 Ų721%0.01339%0.392CS..EExtended strand (participates in β ladder)trans-130.6134.6178.2-58.8-91.3000110.5V36 F77 T83 V84 V107 A108 F115V36-F79 HydrophobicContact CG2-CD2 4.4Å; F77-F79 HydrophobicContact CB-CE2 3.69Å; F77-F79 HydrophobicContact CB-CZ 3.87Å; F79-T83 CarbonylContact C-O 3.54Å; F79-T83 VanDerWaalsContact CA-O 3.24Å; F79-T83 WeakPolarHBondContact CA-O 3.41Å; F79-V84 HydrophobicContact CD1-CG2 3.95Å; F79-V84 HydrophobicContact CE1-CG2 3.66Å; F79-V84 HydrophobicContact CZ-CG2 4.34Å; F79-V107 WeakPolarHBondContact O-CA 3.29Å; F79-A108 HydrophobicContact CB-CB 4.36Å; F79-A108 PolarHBondContact N-O 2.84Å; F79-A108 PolarHBondContact O-N 3.42Å; F79-F115 HydrophobicContact CB-CD2 4.48Å; F79-F115 HydrophobicContact CD1-CD2 4.2Å; F79-F115 HydrophobicContact CD2-CD2 4.41Å; F79-F115 HydrophobicContact CE1-CB 4.4Å; F79-F115 HydrophobicContact CG-CD2 4.11Å
80V95.8Very high94.9Very high5 Ų565.5 Ų65.53%0.0337%0.365CS..BIsolated β-bridgetrans-126.8125.7168.8-1790000106.9K82 T83 P85 L94 E98 L105 V107V80-K82 VanDerWaalsContact C-N 3.25Å; V80-K82 PolarHBondContact O-N 2.93Å; V80-T83 PolarHBondContact N-O 2.98Å; V80-T83 PolarHBondContact O-N 3.19Å; V80-T83 PolarHBondContact O-OG1 3.42Å; V80-P85 HydrophobicContact CG2-CG 4.23Å; V80-L94 HydrophobicContact CG1-CD1 4.46Å; V80-L94 HydrophobicContact CG2-CD1 4.39Å; V80-L94 HydrophobicContact CG2-CD2 4.09Å; V80-E98 HydrophobicContact CG1-CB 3.48Å; V80-E98 VanDerWaalsContact CG1-CB 3.48Å; V80-E98 HydrophobicContact CG1-CG 3.8Å; V80-L105 HydrophobicContact CG1-CD1 4.02Å; V80-V107 HydrophobicContact CG2-CG2 3.92Å
81D90.9Very high95Very high121 Ų12164.8 Ų64.865%0.64736%0.361SS*.THydrogen-bonded Turntrans43.149.6-168.9-166.431.5000113.8T83D81-T83 PolarHBondContact O-N 3.17Å
82K87Confident95.2Very high124 Ų12463 Ų6354%0.53935%0.351SS..THydrogen-bonded Turntrans63.74.8-178.9-46.7171.4-173.8169.40115.7V80 F115V80-K82 VanDerWaalsContact C-N 3.25Å; V80-K82 PolarHBondContact O-N 2.93Å; K82-F115 HydrophobicContact CB-CD1 4.36Å; K82-F115 HydrophobicContact CB-CG 4.35Å; K82-F115 HydrophobicContact CG-CD1 4.12Å; K82-F115 HydrophobicContact CG-CE1 4.24Å
83T91.9Very high95.5Very high83 Ų8363 Ų6351%0.50934%0.34SS..BIsolated β-bridgetrans-108.5150.6176.767.80000111.1F79 V80 D81 P85F79-T83 CarbonylContact C-O 3.54Å; F79-T83 VanDerWaalsContact CA-O 3.24Å; F79-T83 WeakPolarHBondContact CA-O 3.41Å; V80-T83 PolarHBondContact N-O 2.98Å; V80-T83 PolarHBondContact O-N 3.19Å; V80-T83 PolarHBondContact O-OG1 3.42Å; D81-T83 PolarHBondContact O-N 3.17Å; T83-P85 WeakPolarHBondContact O-CD 3.42Å
84V94.5Very high95.7Very high83 Ų8356.3 Ų56.350%0.50331%0.309SS..  trans-81.5114173-179.90000108.1F79F79-V84 HydrophobicContact CD1-CG2 3.95Å; F79-V84 HydrophobicContact CE1-CG2 3.66Å; F79-V84 HydrophobicContact CZ-CG2 4.34Å
85P96.1Very high95.9Very high14 Ų1451 Ų519%0.09129%0.285CS..  trans-67.2154.4179.627.7-33.1000111.2V57 L78 V80 T83 S87 L94V57-P85 HydrophobicContact CG1-CB 4.46Å; V57-P85 HydrophobicContact CG1-CG 3.88Å; V57-P85 HydrophobicContact CG2-CB 4.37Å; V57-P85 HydrophobicContact CG2-CG 4.46Å; L78-P85 WeakPolarHBondContact O-CD 3.49Å; V80-P85 HydrophobicContact CG2-CG 4.23Å; T83-P85 WeakPolarHBondContact O-CD 3.42Å; P85-S87 PolarHBondContact O-N 2.89Å; P85-L94 HydrophobicContact CB-CD1 3.97Å; P85-L94 HydrophobicContact CB-CD2 4.13Å; P85-L94 HydrophobicContact CG-CD2 4.31Å
86Q96.9Very high96.1Very high145 Ų14553.7 Ų53.768%0.67829%0.289SS*.  trans-64126.1177.5-67.8-179.6-75.100110.9S88 L89Q86-S88 PolarHBondContact O-N 3.33Å; Q86-S88 VanDerWaalsContact O-N 3.13Å; Q86-L89 HydrophobicContact CB-CB 4.41Å; Q86-L89 VanDerWaalsContact O-CB 3.3Å; Q86-L89 WeakPolarHBondContact O-CB 3.49Å; Q86-L89 PolarHBondContact O-N 2.85Å
87S96.7Very high96.1Very high65 Ų6560.7 Ų60.746%0.45532%0.319SS..THydrogen-bonded Turntrans-58.9-27.5-176.2-57.30000114.5A58 P85A58-S87 WeakPolarHBondContact CB-O 3.48Å; A58-S87 PolarHBondContact N-O 3.3Å; P85-S87 PolarHBondContact O-N 2.89Å
88S97.8Very high96.2Very high92 Ų9260.4 Ų60.464%0.64332%0.319SS*.THydrogen-bonded Turntrans-83.9-14.6179.553.90000114.1Q86Q86-S88 PolarHBondContact O-N 3.33Å; Q86-S88 VanDerWaalsContact O-N 3.13Å
89L97.9Very high96.3Very high33 Ų3364.3 Ų64.317%0.17334%0.336CS..SBendtrans-65.9141.3178.9-164.568.8000109.6T56 V57 Q86 Q93 L94T56-L89 CarbonylContact C-O 3.46Å; T56-L89 VanDerWaalsContact CA-O 3.25Å; T56-L89 WeakPolarHBondContact CA-O 3.47Å; V57-L89 HydrophobicContact CG2-CB 4.31Å; V57-L89 WeakPolarHBondContact CG2-O 3.47Å; V57-L89 PolarHBondContact N-O 3.1Å; Q86-L89 HydrophobicContact CB-CB 4.41Å; Q86-L89 VanDerWaalsContact O-CB 3.3Å; Q86-L89 WeakPolarHBondContact O-CB 3.49Å; Q86-L89 PolarHBondContact O-N 2.85Å; L89-Q93 HydrophobicContact CD1-CB 3.55Å; L89-Q93 HydrophobicContact CD1-CG 4.3Å; L89-Q93 HydrophobicContact CD2-CB 4.42Å; L89-Q93 HydrophobicContact CG-CB 3.8Å; L89-L94 HydrophobicContact CD2-CB 3.76Å; L89-L94 HydrophobicContact CD2-CD1 3.98Å; L89-L94 HydrophobicContact CD2-CG 4.44Å; L89-L94 HydrophobicContact CG-CB 4.43Å
90T98.6Very high96.4Very high35 Ų3566.5 Ų66.522%0.21535%0.347CS..BIsolated β-bridgetrans-75.4153.4171.6630000111S53 I55 G92 Q93 L94S53-T90 WeakPolarHBondContact O-CB 3.49Å; I55-T90 CarbonylContact O-C 3.46Å; I55-T90 VanDerWaalsContact O-CA 3.3Å; I55-T90 WeakPolarHBondContact O-CA 3.49Å; T90-G92 PolarHBondContact O-N 2.81Å; T90-Q93 VanDerWaalsContact N-OE1 3.07Å; T90-Q93 PolarHBondContact O-N 3.3Å; T90-Q93 WeakPolarHBondContact OG1-CB 3.15Å; T90-Q93 VanDerWaalsContact OG1-CD 3.27Å; T90-Q93 WeakPolarHBondContact OG1-CG 3.18Å; T90-Q93 PolarHBondContact OG1-N 2.97Å; T90-Q93 PolarHBondContact OG1-OE1 2.84Å; T90-L94 WeakPolarHBondContact O-CB 3.4Å; T90-L94 PolarHBondContact O-N 2.96Å
91M98.7Very high96.4Very high1 Ų173.5 Ų73.51%0.00538%0.38CS..Hα-helixtrans-63-29.7176.7-69.9-59.5-61.800112V29 V31 V51 I55 V57 F60 L94 Y95 L105V29-M91 HydrophobicContact CG2-CB 3.97Å; V31-M91 HydrophobicContact CG1-CE 4.49Å; V31-M91 HydrophobicContact CG2-CE 3.96Å; V51-M91 HydrophobicContact CG1-CB 4.3Å; V51-M91 HydrophobicContact CG1-CG 4.01Å; I55-M91 HydrophobicContact CD1-CG 4.41Å; I55-M91 HydrophobicContact CG1-CB 4.44Å; I55-M91 HydrophobicContact CG1-CG 3.85Å; I55-M91 PolarHBondContact O-N 3.15Å; V57-M91 HydrophobicContact CG2-SD 4.11Å; F60-M91 HydrophobicContact CB-CG 4.04Å; F60-M91 HydrophobicContact CB-SD 3.72Å; F60-M91 HydrophobicContact CD1-CE 3.66Å; F60-M91 HydrophobicContact CD1-SD 3.79Å; F60-M91 HydrophobicContact CD2-CE 4.46Å; F60-M91 HydrophobicContact CE1-CE 3.91Å; F60-M91 HydrophobicContact CG-CE 3.96Å; F60-M91 HydrophobicContact CG-CG 4.37Å; F60-M91 HydrophobicContact CG-SD 3.82Å; F60-M91 HydrophobicContact CZ-CE 4.4Å; M91-L94 HydrophobicContact CE-CD2 4.5Å; M91-L94 HydrophobicContact SD-CD2 4.25Å; M91-Y95 WeakPolarHBondContact O-CB 3.44Å; M91-Y95 PolarHBondContact O-N 3.39Å; M91-L105 HydrophobicContact CE-CD2 3.76Å
92G98.4Very high96.8Very high14 Ų1467.8 Ų67.814%0.14435%0.349CS..Hα-helixtrans-65.3-48.6171.400000112.9S53 T90 L94 Y95 E96S53-G92 WeakPolarHBondContact O-CA 3.46Å; S53-G92 PolarHBondContact O-N 2.98Å; T90-G92 PolarHBondContact O-N 2.81Å; G92-L94 VanDerWaalsContact C-N 3.34Å; G92-L94 PolarHBondContact O-N 2.64Å; G92-Y95 PolarHBondContact O-N 2.77Å; G92-E96 PolarHBondContact O-N 3.13Å
93Q98.3Very high97.3Very high109 Ų10962.6 Ų62.651%0.50933%0.331SS..Hα-helixtrans-63.9-40.7176.4-72.3166.1-47.400112L89 T90 Y95 E96 K97L89-Q93 HydrophobicContact CD1-CB 3.55Å; L89-Q93 HydrophobicContact CD1-CG 4.3Å; L89-Q93 HydrophobicContact CD2-CB 4.42Å; L89-Q93 HydrophobicContact CG-CB 3.8Å; T90-Q93 VanDerWaalsContact N-OE1 3.07Å; T90-Q93 PolarHBondContact O-N 3.3Å; T90-Q93 WeakPolarHBondContact OG1-CB 3.15Å; T90-Q93 VanDerWaalsContact OG1-CD 3.27Å; T90-Q93 WeakPolarHBondContact OG1-CG 3.18Å; T90-Q93 PolarHBondContact OG1-N 2.97Å; T90-Q93 PolarHBondContact OG1-OE1 2.84Å; Q93-Y95 VanDerWaalsContact C-N 3.35Å; Q93-E96 PolarHBondContact O-N 3.29Å; Q93-K97 PolarHBondContact O-N 3.27Å
94L98.2Very high97.6Very high6 Ų658.9 Ų58.93%0.03131%0.308CS..Hα-helixtrans-61.9-44.3175.6-176.357.6000111.2V57 V80 P85 L89 T90 M91 G92 K97 E98 L105V57-L94 HydrophobicContact CG2-CD2 3.72Å; V80-L94 HydrophobicContact CG1-CD1 4.46Å; V80-L94 HydrophobicContact CG2-CD1 4.39Å; V80-L94 HydrophobicContact CG2-CD2 4.09Å; P85-L94 HydrophobicContact CB-CD1 3.97Å; P85-L94 HydrophobicContact CB-CD2 4.13Å; P85-L94 HydrophobicContact CG-CD2 4.31Å; L89-L94 HydrophobicContact CD2-CB 3.76Å; L89-L94 HydrophobicContact CD2-CD1 3.98Å; L89-L94 HydrophobicContact CD2-CG 4.44Å; L89-L94 HydrophobicContact CG-CB 4.43Å; T90-L94 WeakPolarHBondContact O-CB 3.4Å; T90-L94 PolarHBondContact O-N 2.96Å; M91-L94 HydrophobicContact CE-CD2 4.5Å; M91-L94 HydrophobicContact SD-CD2 4.25Å; G92-L94 VanDerWaalsContact C-N 3.34Å; G92-L94 PolarHBondContact O-N 2.64Å; L94-K97 PolarHBondContact O-N 2.85Å; L94-E98 HydrophobicContact CD1-CB 4.31Å; L94-E98 HydrophobicContact CD1-CG 3.75Å; L94-E98 WeakPolarHBondContact O-CB 3.43Å; L94-E98 PolarHBondContact O-N 3.02Å; L94-L105 HydrophobicContact CB-CD2 4.47Å; L94-L105 HydrophobicContact CD2-CD2 4.01Å; L94-L105 HydrophobicContact CG-CD1 4.29Å; L94-L105 HydrophobicContact CG-CD2 3.94Å
95Y98.5Very high97.8Very high13 Ų1355 Ų555%0.05128%0.284CS..Hα-helixtrans-60.2-46.8176.4175.2-89.7000112.1V29 P30 M91 G92 Q93 K97 E98 K99 G103 L105V29-Y95 HydrophobicContact CB-CD2 3.88Å; V29-Y95 HydrophobicContact CB-CG 4Å; V29-Y95 HydrophobicContact CG1-CD1 4.05Å; V29-Y95 HydrophobicContact CG1-CD2 4.04Å; V29-Y95 HydrophobicContact CG1-CG 3.64Å; P30-Y95 HydrophobicContact CG-CE2 4.18Å; M91-Y95 WeakPolarHBondContact O-CB 3.44Å; M91-Y95 PolarHBondContact O-N 3.39Å; G92-Y95 PolarHBondContact O-N 2.77Å; Q93-Y95 VanDerWaalsContact C-N 3.35Å; Y95-K97 PolarHBondContact O-N 2.83Å; Y95-E98 PolarHBondContact O-N 3.46Å; Y95-K99 HydrophobicContact CD1-CD 4.01Å; Y95-K99 HydrophobicContact CD2-CB 3.99Å; Y95-K99 HydrophobicContact CE1-CB 4.4Å; Y95-K99 HydrophobicContact CE1-CD 3.48Å; Y95-K99 VanDerWaalsContact CE1-CD 3.48Å; Y95-K99 HydrophobicContact CE2-CB 3.83Å; Y95-K99 HydrophobicContact CE2-CD 4.33Å; Y95-K99 HydrophobicContact CG-CB 4.31Å; Y95-K99 WeakPolarHBondContact O-CB 3.35Å; Y95-K99 VanDerWaalsContact O-CG 3.31Å; Y95-K99 WeakPolarHBondContact O-CG 2.99Å; Y95-K99 PolarHBondContact O-N 2.67Å; Y95-G103 WeakPolarHBondContact CE2-O 3.01Å; Y95-G103 PolarHBondContact OH-O 2.82Å; Y95-L105 HydrophobicContact CD2-CB 3.86Å
96E97.6Very high97.9Very high106 Ų10654.8 Ų54.850%0.49528%0.281SS..Hα-helixtrans-64.8-29-179.9-69.5-53.3146.900113.3G92 Q93 K99G92-E96 PolarHBondContact O-N 3.13Å; Q93-E96 PolarHBondContact O-N 3.29Å; E96-K99 IonicContact OE1-NZ 2.62Å; E96-K99 IonicContact OE2-NZ 2.62Å; E96-K99 PolarHBondContact OE2-NZ 2.77Å
97K97Very high97.9Very high156 Ų15648 Ų4868%0.67825%0.25SC*.Hα-helixtrans-82.2-38.6178.7-172.1179179.8-99.90113.3Q93 L94 Y95Q93-K97 PolarHBondContact O-N 3.27Å; L94-K97 PolarHBondContact O-N 2.85Å; Y95-K97 PolarHBondContact O-N 2.83Å
98E97.6Very high97.9Very high55 Ų5544.9 Ų44.926%0.25723%0.228SC..Hα-helixtrans-127.78-163.3-54-67.3164.900114.3V80 L94 Y95 L105V80-E98 HydrophobicContact CG1-CB 3.48Å; V80-E98 VanDerWaalsContact CG1-CB 3.48Å; V80-E98 HydrophobicContact CG1-CG 3.8Å; L94-E98 HydrophobicContact CD1-CB 4.31Å; L94-E98 HydrophobicContact CD1-CG 3.75Å; L94-E98 WeakPolarHBondContact O-CB 3.43Å; L94-E98 PolarHBondContact O-N 3.02Å; Y95-E98 PolarHBondContact O-N 3.46Å; E98-L105 HydrophobicContact CB-CD1 3.93Å
99K97.4Very high97.9Very high88 Ų8840.6 Ų40.638%0.38320%0.198SC..  trans-59.3144.4173.166.9-165.9177.8-155.10110.5Y95 E96Y95-K99 HydrophobicContact CD1-CD 4.01Å; Y95-K99 HydrophobicContact CD2-CB 3.99Å; Y95-K99 HydrophobicContact CE1-CB 4.4Å; Y95-K99 HydrophobicContact CE1-CD 3.48Å; Y95-K99 VanDerWaalsContact CE1-CD 3.48Å; Y95-K99 HydrophobicContact CE2-CB 3.83Å; Y95-K99 HydrophobicContact CE2-CD 4.33Å; Y95-K99 HydrophobicContact CG-CB 4.31Å; Y95-K99 WeakPolarHBondContact O-CB 3.35Å; Y95-K99 VanDerWaalsContact O-CG 3.31Å; Y95-K99 WeakPolarHBondContact O-CG 2.99Å; Y95-K99 PolarHBondContact O-N 2.67Å; E96-K99 IonicContact OE1-NZ 2.62Å; E96-K99 IonicContact OE2-NZ 2.62Å; E96-K99 PolarHBondContact OE2-NZ 2.77Å
100D97.7Very high97.7Very high48 Ų4839.1 Ų39.126%0.25719%0.19SC..  trans-78.3167.1175.3-160.8-103000110.7K6 R14 D102 G103 F104 Y106K6-D100 IonicContact NZ-OD1 2.84Å; K6-D100 PolarHBondContact NZ-OD1 2.89Å; K6-D100 IonicContact NZ-OD2 3.78Å; K6-D100 PolarHBondContact NZ-OD2 2.93Å; R14-D100 IonicContact NH1-OD1 2.97Å; D100-D102 WeakPolarHBondContact CB-OD1 3.2Å; D100-D102 PolarHBondContact O-N 2.88Å; D100-D102 VanDerWaalsContact O-N 3.09Å; D100-G103 PolarHBondContact O-N 3.28Å; D100-F104 PolarHBondContact N-O 2.95Å; D100-Y106 HydrophobicContact CB-CD2 3.64Å; D100-Y106 HydrophobicContact CB-CE2 3.61Å
101E97.2Very high97.5Very high153 Ų15338.7 Ų38.772%0.71519%0.193SC*.THydrogen-bonded Turntrans-59-22.517960.5177.3-174.700113.3L11 G103L11-E101 HydrophobicContact CD1-CG 4.08Å; E101-G103 VanDerWaalsContact C-N 3.3Å; E101-G103 PolarHBondContact O-N 3.36Å
102D98.2Very high97Very high1 Ų143.2 Ų43.21%0.00521%0.214CC..THydrogen-bonded Turntrans-83.2-2.7178.980.7-18.5000114.2L11 R14 C15 S18 D100 F104 Y106L11-D102 HydrophobicContact CD1-CB 3.75Å; R14-D102 HydrophobicContact CB-CB 3.81Å; R14-D102 WeakPolarHBondContact CB-OD2 3.38Å; R14-D102 VanDerWaalsContact CD-OD2 3.31Å; R14-D102 WeakPolarHBondContact CD-OD2 3.41Å; R14-D102 IonicContact CZ-OD2 3.75Å; R14-D102 IonicContact NE-OD2 2.75Å; R14-D102 VanDerWaalsContact NH1-CB 3.26Å; R14-D102 IonicContact NH1-OD2 3.83Å; R14-D102 PolarHBondContact NH1-OD2 3.2Å; C15-D102 WeakPolarHBondContact CA-O 3.15Å; S18-D102 WeakPolarHBondContact CB-O 3.47Å; S18-D102 PolarHBondContact OG-O 2.79Å; D100-D102 WeakPolarHBondContact CB-OD1 3.2Å; D100-D102 PolarHBondContact O-N 2.88Å; D100-D102 VanDerWaalsContact O-N 3.09Å; D102-F104 WeakPolarHBondContact OD1-CB 3.08Å; D102-F104 PolarHBondContact OD1-N 3.25Å; D102-F104 WeakPolarHBondContact OD2-CD2 3.44Å; D102-Y106 PolarHBondContact OD2-OH 3.08Å
103G98.2Very high96.3Very high14 Ų1447.4 Ų47.414%0.14423%0.233CC..SBendtrans82.410.1-179.300000115.9P30 Y95 D100 E101P30-G103 WeakPolarHBondContact CG-O 3.31Å; Y95-G103 WeakPolarHBondContact CE2-O 3.01Å; Y95-G103 PolarHBondContact OH-O 2.82Å; D100-G103 PolarHBondContact O-N 3.28Å; E101-G103 VanDerWaalsContact C-N 3.3Å; E101-G103 PolarHBondContact O-N 3.36Å
104F98.6Very high95.2Very high6 Ų644.9 Ų44.93%0.02623%0.225CC..PPolyproline II helixtrans-100.6148.7168.4-73.6-88.4000111.5F5 R14 E17 P30 I32 D100 D102 Y106F5-F104 HydrophobicContact CE1-CD2 4.23Å; F5-F104 HydrophobicContact CE1-CE2 4.12Å; F5-F104 HydrophobicContact CE1-CZ 4.4Å; F5-F104 HydrophobicContact CZ-CE2 4.34Å; F5-F104 HydrophobicContact CZ-CZ 4.31Å; R14-F104 HydrophobicContact CB-CD2 4.43Å; R14-F104 HydrophobicContact CB-CE2 4.25Å; R14-F104 WeakPolarHBondContact O-CE2 3.21Å; E17-F104 HydrophobicContact CB-CZ 4.39Å; E17-F104 HydrophobicContact CG-CZ 4.22Å; P30-F104 HydrophobicContact CB-CD1 3.61Å; P30-F104 HydrophobicContact CB-CE1 3.66Å; P30-F104 HydrophobicContact CG-CD1 4.19Å; P30-F104 HydrophobicContact CG-CE1 4.49Å; I32-F104 HydrophobicContact CD1-CD1 3.66Å; I32-F104 HydrophobicContact CD1-CE1 3.88Å; I32-F104 HydrophobicContact CD1-CG 4.27Å; I32-F104 HydrophobicContact CG1-CB 3.95Å; I32-F104 HydrophobicContact CG1-CD1 3.69Å; I32-F104 HydrophobicContact CG1-CE1 4.4Å; I32-F104 HydrophobicContact CG1-CG 3.92Å; D100-F104 PolarHBondContact N-O 2.95Å; D102-F104 WeakPolarHBondContact OD1-CB 3.08Å; D102-F104 PolarHBondContact OD1-N 3.25Å; D102-F104 WeakPolarHBondContact OD2-CD2 3.44Å; F104-Y106 HydrophobicContact CB-CD2 4.26Å; F104-Y106 HydrophobicContact CB-CE2 3.81Å
105L98.4Very high93.7Very high0 Ų047.7 Ų47.70%024%0.237CC..EExtended strand (participates in β ladder)trans-89.8128.6162174.968.1000109.3P30 V31 I32 V80 M91 L94 Y95 E98 V107P30-L105 PolarHBondContact O-N 3.38Å; V31-L105 CarbonylContact C-O 3.52Å; V31-L105 VanDerWaalsContact CA-O 3.3Å; V31-L105 WeakPolarHBondContact CA-O 3.44Å; V31-L105 HydrophobicContact CG1-CD2 4.5Å; V31-L105 HydrophobicContact CG2-CB 4.4Å; V31-L105 HydrophobicContact CG2-CD2 4.31Å; I32-L105 PolarHBondContact N-O 3.15Å; V80-L105 HydrophobicContact CG1-CD1 4.02Å; M91-L105 HydrophobicContact CE-CD2 3.76Å; L94-L105 HydrophobicContact CB-CD2 4.47Å; L94-L105 HydrophobicContact CD2-CD2 4.01Å; L94-L105 HydrophobicContact CG-CD1 4.29Å; L94-L105 HydrophobicContact CG-CD2 3.94Å; Y95-L105 HydrophobicContact CD2-CB 3.86Å; E98-L105 HydrophobicContact CB-CD1 3.93Å; L105-V107 HydrophobicContact CD2-CG2 4.11Å; L105-V107 HydrophobicContact CG-CG2 4.03Å
106Y98.1Very high91.8Very high11 Ų1149.6 Ų49.64%0.04326%0.261CS..EExtended strand (participates in β ladder)trans-103.7117.5-179.8-74.9-93000111W3 F5 K6 R14 I32 D100 D102 F104W3-Y106 HydrophobicContact CB-CD1 4.4Å; W3-Y106 HydrophobicContact CB-CE1 4.24Å; W3-Y106 AromaticContact CD2-CD1 3.47Å; W3-Y106 HydrophobicContact CD2-CD1 3.47Å; W3-Y106 VanDerWaalsContact CD2-CD1 3.47Å; W3-Y106 HydrophobicContact CD2-CE1 4.19Å; W3-Y106 HydrophobicContact CD2-CG 4.22Å; W3-Y106 AromaticContact CE2-CD1 3.82Å; W3-Y106 AromaticContact CE3-CD1 3.61Å; W3-Y106 HydrophobicContact CE3-CD1 3.61Å; W3-Y106 HydrophobicContact CE3-CE1 4.42Å; W3-Y106 HydrophobicContact CE3-CG 4.49Å; W3-Y106 AromaticContact CG-CD1 3.82Å; W3-Y106 HydrophobicContact CG-CD1 3.82Å; W3-Y106 HydrophobicContact CG-CE1 4.1Å; W3-Y106 HydrophobicContact CH2-CD1 4.39Å; W3-Y106 VanDerWaalsContact CZ2-CB 3.47Å; W3-Y106 HydrophobicContact CZ2-CD1 4.3Å; W3-Y106 HydrophobicContact CZ2-CG 4.3Å; W3-Y106 HydrophobicContact CZ3-CD1 4.06Å; F5-Y106 HydrophobicContact CD1-CE1 4.04Å; K6-Y106 HydrophobicContact CD-CE1 4.4Å; K6-Y106 VanDerWaalsContact CE-CE2 3.46Å; K6-Y106 VanDerWaalsContact CE-OH 3.31Å; K6-Y106 WeakPolarHBondContact CE-OH 3.36Å; K6-Y106 HydrophobicContact CG-CE1 3.89Å; K6-Y106 VanDerWaalsContact CG-OH 3.22Å; K6-Y106 WeakPolarHBondContact CG-OH 3.24Å; R14-Y106 WeakPolarHBondContact CD-OH 3.14Å; R14-Y106 PolarHBondContact NH1-OH 2.84Å; R14-Y106 VanDerWaalsContact NH1-OH 3.07Å; I32-Y106 HydrophobicContact CB-CD1 3.74Å; I32-Y106 HydrophobicContact CB-CE1 3.88Å; I32-Y106 HydrophobicContact CB-CG 4.39Å; I32-Y106 HydrophobicContact CG1-CD1 4.24Å; I32-Y106 HydrophobicContact CG1-CE1 3.93Å; I32-Y106 HydrophobicContact CG2-CD1 3.89Å; I32-Y106 HydrophobicContact CG2-CE1 3.9Å; D100-Y106 HydrophobicContact CB-CD2 3.64Å; D100-Y106 HydrophobicContact CB-CE2 3.61Å; D102-Y106 PolarHBondContact OD2-OH 3.08Å; F104-Y106 HydrophobicContact CB-CD2 4.26Å; F104-Y106 HydrophobicContact CB-CE2 3.81Å
107V97.6Very high89.2Confident2 Ų255.9 Ų55.91%0.01229%0.287CS..EExtended strand (participates in β ladder)trans-120.8125.8-178.2-178.60000109.1W3 V31 I32 V33 E34 F60 L78 F79 V80 L105W3-V107 VanDerWaalsContact CH2-C 3.48Å; V31-V107 HydrophobicContact CG1-CB 4.19Å; V31-V107 HydrophobicContact CG1-CG2 3.6Å; I32-V107 PolarHBondContact O-N 3.05Å; V33-V107 VanDerWaalsContact CA-O 3.25Å; V33-V107 WeakPolarHBondContact CA-O 3.48Å; E34-V107 PolarHBondContact N-O 3.37Å; E34-V107 VanDerWaalsContact N-O 3.1Å; F60-V107 HydrophobicContact CE1-CG1 4.34Å; F60-V107 HydrophobicContact CE1-CG2 4.36Å; L78-V107 HydrophobicContact CB-CG1 4Å; L78-V107 HydrophobicContact CD1-CG1 4.23Å; L78-V107 HydrophobicContact CD2-CG1 4.06Å; L78-V107 HydrophobicContact CG-CG1 4.33Å; F79-V107 WeakPolarHBondContact O-CA 3.29Å; V80-V107 HydrophobicContact CG2-CG2 3.92Å; L105-V107 HydrophobicContact CD2-CG2 4.11Å; L105-V107 HydrophobicContact CG-CG2 4.03Å
108A96.6Very high88.8Confident0 Ų050.9 Ų50.90%027%0.267CS..EExtended strand (participates in β ladder)trans-101.6150.6171.700000110.8M1 W3 E34 V36 L78 F79M1-A108 HydrophobicContact CE-CB 3.15Å; M1-A108 HydrophobicContact SD-CB 3.59Å; M1-A108 VanDerWaalsContact SD-CB 3.59Å; W3-A108 HydrophobicContact CH2-CB 3.87Å; W3-A108 HydrophobicContact CZ3-CB 4.37Å; E34-A108 CarbonylContact O-C 3.56Å; E34-A108 WeakPolarHBondContact O-CA 3.33Å; V36-A108 HydrophobicContact CG2-CB 3.82Å; L78-A108 CarbonylContact C-O 3.55Å; L78-A108 VanDerWaalsContact CA-O 3.29Å; L78-A108 WeakPolarHBondContact CA-O 3.33Å; F79-A108 HydrophobicContact CB-CB 4.36Å; F79-A108 PolarHBondContact N-O 2.84Å; F79-A108 PolarHBondContact O-N 3.42Å
109Y96.3Very high88.4Confident1 Ų150.6 Ų50.60%0.00427%0.268CS..EExtended strand (participates in β ladder)trans-126.2145.517471.1-80.5000112.3V33 E34 K35 V36 I41 V42 D43 I44 I68 I76 F77V33-Y109 HydrophobicContact CG1-CD1 3.61Å; V33-Y109 HydrophobicContact CG1-CE1 4.01Å; E34-Y109 WeakPolarHBondContact O-CD1 3.4Å; E34-Y109 WeakPolarHBondContact O-CE1 3.18Å; E34-Y109 PolarHBondContact O-N 3.47Å; K35-Y109 HydrophobicContact CB-CE1 3.91Å; K35-Y109 HydrophobicContact CB-CE2 4.21Å; K35-Y109 WeakPolarHBondContact CB-OH 3.2Å; K35-Y109 HydrophobicContact CD-CE2 4.4Å; K35-Y109 HydrophobicContact CG-CE2 3.97Å; K35-Y109 VanDerWaalsContact N-CE1 3.29Å; V36-Y109 PolarHBondContact N-O 3.5Å; I41-Y109 HydrophobicContact CD1-CD2 4.2Å; I41-Y109 HydrophobicContact CG1-CE2 4.47Å; I41-Y109 HydrophobicContact CG2-CD2 3.83Å; I41-Y109 HydrophobicContact CG2-CE2 3.66Å; V42-Y109 WeakPolarHBondContact O-CE2 3.44Å; V42-Y109 PolarHBondContact O-OH 3.34Å; D43-Y109 WeakPolarHBondContact CA-OH 3.42Å; I44-Y109 HydrophobicContact CB-CE1 4.16Å; I44-Y109 WeakPolarHBondContact CB-OH 3.49Å; I44-Y109 HydrophobicContact CG2-CE1 3.86Å; I44-Y109 PolarHBondContact N-OH 2.96Å; I68-Y109 HydrophobicContact CD1-CE2 4.44Å; I76-Y109 HydrophobicContact CD1-CD2 4.46Å; F77-Y109 WeakPolarHBondContact O-CA 3.34Å
110S95.3Very high87.9Confident3 Ų348.6 Ų48.62%0.02126%0.262CS..EExtended strand (participates in β ladder)trans-142.9156.6176.9-1710000110.6S39 I76 F77 E112S39-S110 PolarHBondContact OG-OG 2.8Å; I76-S110 WeakPolarHBondContact CA-O 3.49Å; F77-S110 PolarHBondContact N-O 3.18Å; F77-S110 PolarHBondContact O-N 2.9Å; S110-E112 PolarHBondContact OG-N 3.04Å
111G93.8Very high87.3Confident26 Ų2648.6 Ų48.627%0.26826%0.262SS..SBendtrans-75.1-12.4165.700000113.9S39S39-G111 PolarHBondContact OG-N 3.04Å
112E88.5Confident86.7Confident95 Ų9542.1 Ų42.144%0.44423%0.234SC..SBendtrans-109.6147.9-178.4-64.4176.4-172.500111.2F77 S110 T114F77-E112 VanDerWaalsContact CD2-O 3.23Å; F77-E112 WeakPolarHBondContact CD2-O 3.23Å; S110-E112 PolarHBondContact OG-N 3.04Å; E112-T114 VanDerWaalsContact C-N 3.27Å; E112-T114 PolarHBondContact O-N 3.45Å
113N83.6Confident85.9Confident103 Ų10344.8 Ų44.855%0.55125%0.249SC*.SBendtrans-80.6-8.8-179.765.6-14.1000113.5F77F77-N113 HydrophobicContact CD1-CB 3.86Å; F77-N113 HydrophobicContact CD2-CB 4.05Å; F77-N113 HydrophobicContact CE1-CB 3.58Å; F77-N113 HydrophobicContact CE2-CB 3.77Å; F77-N113 HydrophobicContact CG-CB 4.09Å; F77-N113 HydrophobicContact CZ-CB 3.54Å
114T75.6Confident85Confident55 Ų5547 Ų4734%0.33726%0.256SS..SBendtrans-104.7141.917941.60000111.3E112 F117E112-T114 VanDerWaalsContact C-N 3.27Å; E112-T114 PolarHBondContact O-N 3.45Å; T114-F117 HydrophobicContact CG2-CE2 4.13Å; T114-F117 VanDerWaalsContact OG1-CE2 3.28Å; T114-F117 WeakPolarHBondContact OG1-CE2 3.28Å
115F66.4Low84Confident65 Ų6550.2 Ų50.229%0.28527%0.274SS..SBendtrans-90.4104.5178.1-163.6-92.2000111.1M1 V36 F79 K82M1-F115 HydrophobicContact CB-CZ 4.13Å; M1-F115 HydrophobicContact CE-CD2 4.27Å; M1-F115 HydrophobicContact CE-CE1 4.39Å; M1-F115 HydrophobicContact CE-CE2 3.14Å; M1-F115 HydrophobicContact CE-CZ 3.21Å; M1-F115 HydrophobicContact CG-CZ 3.92Å; M1-F115 HydrophobicContact SD-CZ 4.25Å; V36-F115 HydrophobicContact CB-CE2 4.35Å; V36-F115 HydrophobicContact CG1-CD2 4.36Å; V36-F115 HydrophobicContact CG1-CE2 3.78Å; V36-F115 HydrophobicContact CG1-CZ 4.13Å; V36-F115 HydrophobicContact CG2-CD2 4.18Å; V36-F115 HydrophobicContact CG2-CE2 3.59Å; F79-F115 HydrophobicContact CB-CD2 4.48Å; F79-F115 HydrophobicContact CD1-CD2 4.2Å; F79-F115 HydrophobicContact CD2-CD2 4.41Å; F79-F115 HydrophobicContact CE1-CB 4.4Å; F79-F115 HydrophobicContact CG-CD2 4.11Å; K82-F115 HydrophobicContact CB-CD1 4.36Å; K82-F115 HydrophobicContact CB-CG 4.35Å; K82-F115 HydrophobicContact CG-CD1 4.12Å; K82-F115 HydrophobicContact CG-CE1 4.24Å
116G57.3Low82.8Confident54 Ų5454.3 Ų54.356%0.55730%0.297SS*.  trans75.775.516400000116.7
117F44.5Very low81.4Confident237 Ų23758.3 Ų58.3100%1.03932%0.32SS*.  trans-78.50151.1-73-73.9000110.7T114T114-F117 HydrophobicContact CG2-CE2 4.13Å; T114-F117 VanDerWaalsContact OG1-CE2 3.28Å; T114-F117 WeakPolarHBondContact OG1-CE2 3.28Å

Retrieved 117 of 117 residues in 50.9 ms (Link to these results)