A0A3Q0KNW4_SCHMA Loading...

MORN repeat-containing protein 5

AlphaFold DB , UniProt , Accession A0A3Q0KNW4, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 181 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
1M37.8Very low66.8Low243 Ų243121 Ų121100%1.19762%0.623SS**  085.50-76.8176172.500106.4Y3M1-Y3 PolarHBondContact O-N 3.37Å
2E35.6Very low68Low200 Ų200118.3 Ų118.394%0.93562%0.616SS**  trans-9284.5178.3-71.1174.9134.100107.4
3Y43.1Very low69Low228 Ų228116.8 Ų116.889%0.89460%0.604SS**  trans-151.860.9175.3-144.7-90000111.2M1M1-Y3 PolarHBondContact O-N 3.37Å
4C54.1Low69.6Low85 Ų85117.6 Ų117.657%0.57461%0.61SS**  trans-167120.4139.4-142.20000105.2D6C4-D6 PolarHBondContact O-N 2.89Å; C4-D6 VanDerWaalsContact SG-CG 3.52Å; C4-D6 PolarHBondContact SG-OD1 3.19Å; C4-D6 PolarHBondContact SG-OD2 2.94Å
5G63.6Low70.2Confident54 Ų54118.1 Ų118.156%0.55763%0.627SS**  trans-69.320.4-179.900000113.9
6D76.7Confident70.9Confident50 Ų50119.2 Ų119.227%0.26762%0.62SS.*  trans-69.8131.6178.6-51-25.5000108.5C4 Y23 S24 P26C4-D6 PolarHBondContact O-N 2.89Å; C4-D6 VanDerWaalsContact SG-CG 3.52Å; C4-D6 PolarHBondContact SG-OD1 3.19Å; C4-D6 PolarHBondContact SG-OD2 2.94Å; D6-Y23 HydrophobicContact CB-CE2 3.87Å; D6-Y23 PolarHBondContact OD2-OH 2.97Å; D6-S24 CarbonylContact C-O 3.6Å; D6-S24 VanDerWaalsContact CA-O 3.23Å; D6-S24 WeakPolarHBondContact CA-O 3.32Å; D6-P26 WeakPolarHBondContact OD1-CD 3.05Å
7K83.5Confident71.7Confident141 Ų141114.4 Ų114.461%0.61360%0.595SS**EExtended strand (participates in β ladder)trans-116.9130.1175.8-66.3-176.2-179.5-178.30108.9Y23 S24K7-Y23 CarbonylContact O-C 3.57Å; K7-Y23 WeakPolarHBondContact O-CA 3.44Å; K7-S24 PolarHBondContact N-O 2.77Å; K7-S24 PolarHBondContact O-N 2.85Å
8Y84.5Confident72.6Confident50 Ų50110.9 Ų110.920%0.19658%0.576CS.*EExtended strand (participates in β ladder)trans-113.9129171.3-177.7-103.4000110.4D11 T12 L17 K22 Y23 M35Y8-D11 WeakPolarHBondContact CE1-O 3.42Å; Y8-D11 PolarHBondContact OH-O 2.95Å; Y8-D11 VanDerWaalsContact OH-O 3.07Å; Y8-T12 HydrophobicContact CD1-CG2 4.12Å; Y8-T12 HydrophobicContact CE1-CG2 3.83Å; Y8-L17 HydrophobicContact CD1-CD2 3.41Å; Y8-L17 VanDerWaalsContact CD1-CD2 3.41Å; Y8-L17 HydrophobicContact CD1-CG 4.47Å; Y8-L17 HydrophobicContact CD2-CD1 4.03Å; Y8-L17 HydrophobicContact CD2-CD2 4.2Å; Y8-L17 HydrophobicContact CE1-CB 4.33Å; Y8-L17 HydrophobicContact CE1-CD2 3.7Å; Y8-L17 HydrophobicContact CE2-CB 4.36Å; Y8-L17 HydrophobicContact CE2-CD1 4.4Å; Y8-L17 HydrophobicContact CE2-CD2 4.49Å; Y8-L17 HydrophobicContact CG-CD1 4.15Å; Y8-L17 HydrophobicContact CG-CD2 3.63Å; Y8-L17 HydrophobicContact CG-CG 4.42Å; Y8-K22 CarbonylContact C-O 3.15Å; Y8-K22 WeakPolarHBondContact CA-O 3.16Å; Y8-K22 WeakPolarHBondContact CD2-O 3.41Å; Y8-Y23 HydrophobicContact CD2-CD2 4.25Å; Y8-M35 HydrophobicContact CD2-SD 3.83Å; Y8-M35 HydrophobicContact CE2-CG 4.36Å; Y8-M35 HydrophobicContact CE2-SD 3.21Å; Y8-M35 WeakPolarHBondContact CE2-SD 3.45Å
9E86.8Confident73.5Confident131 Ų131106.7 Ų106.761%0.61256%0.562SS**EExtended strand (participates in β ladder)trans-123.4104.3173.5-64.4177.117900107.8G21 K22E9-G21 CarbonylContact O-C 3.57Å; E9-G21 VanDerWaalsContact O-CA 3.25Å; E9-G21 WeakPolarHBondContact O-CA 3.21Å; E9-K22 HydrophobicContact CB-CB 4.39Å; E9-K22 PolarHBondContact N-O 3.12Å; E9-K22 PolarHBondContact O-N 2.74Å
10G85.2Confident74.5Confident42 Ų42108 Ų10843%0.43356%0.563SS.*EExtended strand (participates in β ladder)trans170.6-173.3-178.200000113
11D83.6Confident75.3Confident107 Ų107103.4 Ų103.457%0.57254%0.542SS*.EExtended strand (participates in β ladder)trans-67.1140.2178.4-70.7-39.6000110.7Y8 E18 F20Y8-D11 WeakPolarHBondContact CE1-O 3.42Å; Y8-D11 PolarHBondContact OH-O 2.95Å; Y8-D11 VanDerWaalsContact OH-O 3.07Å; D11-E18 CarbonylContact C-O 3.52Å; D11-E18 WeakPolarHBondContact CB-O 3.23Å; D11-E18 PolarHBondContact O-N 2.76Å; D11-F20 PolarHBondContact N-O 3.31Å
12T81.4Confident77.9Confident88 Ų8894.5 Ų94.554%0.5450%0.497SS..EExtended strand (participates in β ladder)trans-131135.5173.356.60000108.9Y8 R16 L17Y8-T12 HydrophobicContact CD1-CG2 4.12Å; Y8-T12 HydrophobicContact CE1-CG2 3.83Å; T12-R16 CarbonylContact C-O 3.42Å; T12-R16 VanDerWaalsContact CA-O 3.23Å; T12-R16 WeakPolarHBondContact CA-O 3.17Å; T12-R16 WeakPolarHBondContact CB-O 3.25Å; T12-L17 HydrophobicContact CG2-CD2 4.11Å
13H80.8Confident80.6Confident100 Ų10087.4 Ų87.446%0.46346%0.462SS..EExtended strand (participates in β ladder)trans-123.4125.9175.6-169.366.7000108.6S15 R16 E18H13-S15 VanDerWaalsContact C-N 3.26Å; H13-S15 PolarHBondContact O-N 2.88Å; H13-R16 PolarHBondContact N-O 2.92Å; H13-R16 WeakPolarHBondContact O-CB 3.45Å; H13-R16 PolarHBondContact O-N 2.76Å; H13-E18 HydrophobicContact CB-CB 3.98Å; H13-E18 HydrophobicContact CB-CG 4.16Å; H13-E18 WeakPolarHBondContact CB-OE2 3.45Å; H13-E18 IonicContact CD2-OE2 3.5Å; H13-E18 IonicContact CG-OE2 3.57Å
14N77.6Confident82.9Confident128 Ų12878 Ų7868%0.68443%0.43SS*.THydrogen-bonded Turntrans5239.2-178.8-58.6-35.5000114.6R16N14-R16 PolarHBondContact O-N 3.07Å
15S78Confident84.6Confident125 Ų12576.9 Ų76.987%0.87442%0.417SS*.THydrogen-bonded Turntrans6417.9-175.2-45.10000114.9H13H13-S15 VanDerWaalsContact C-N 3.26Å; H13-S15 PolarHBondContact O-N 2.88Å
16R81.6Confident85.6Confident135 Ų13578.3 Ų78.351%0.50942%0.417SS..EExtended strand (participates in β ladder)trans-110.4148.7171.3-58.1-171.5177.8179.50.6109.8T12 H13 N14 E18 D37T12-R16 CarbonylContact C-O 3.42Å; T12-R16 VanDerWaalsContact CA-O 3.23Å; T12-R16 WeakPolarHBondContact CA-O 3.17Å; T12-R16 WeakPolarHBondContact CB-O 3.25Å; H13-R16 PolarHBondContact N-O 2.92Å; H13-R16 WeakPolarHBondContact O-CB 3.45Å; H13-R16 PolarHBondContact O-N 2.76Å; N14-R16 PolarHBondContact O-N 3.07Å; R16-E18 PolarHBondContact O-N 3.21Å; R16-D37 WeakPolarHBondContact CD-OD1 3.34Å; R16-D37 IonicContact CZ-OD1 3.33Å; R16-D37 IonicContact NE-OD1 3.53Å; R16-D37 IonicContact NH1-OD1 2.64Å; R16-D37 PolarHBondContact NH1-OD1 3.29Å; R16-D37 IonicContact NH1-OD2 3.86Å
17L85.1Confident86Confident38 Ų3880 Ų8020%0.19943%0.429CS..EExtended strand (participates in β ladder)trans-73.4115175.6-44.9-177.7000107.5Y8 T12 Y23 M35 G38Y8-L17 HydrophobicContact CD1-CD2 3.41Å; Y8-L17 VanDerWaalsContact CD1-CD2 3.41Å; Y8-L17 HydrophobicContact CD1-CG 4.47Å; Y8-L17 HydrophobicContact CD2-CD1 4.03Å; Y8-L17 HydrophobicContact CD2-CD2 4.2Å; Y8-L17 HydrophobicContact CE1-CB 4.33Å; Y8-L17 HydrophobicContact CE1-CD2 3.7Å; Y8-L17 HydrophobicContact CE2-CB 4.36Å; Y8-L17 HydrophobicContact CE2-CD1 4.4Å; Y8-L17 HydrophobicContact CE2-CD2 4.49Å; Y8-L17 HydrophobicContact CG-CD1 4.15Å; Y8-L17 HydrophobicContact CG-CD2 3.63Å; Y8-L17 HydrophobicContact CG-CG 4.42Å; T12-L17 HydrophobicContact CG2-CD2 4.11Å; L17-Y23 HydrophobicContact CD1-CD2 4.27Å; L17-M35 HydrophobicContact CB-CB 4.19Å; L17-M35 HydrophobicContact CB-CE 3.94Å; L17-M35 HydrophobicContact CB-SD 3.94Å; L17-M35 HydrophobicContact CD1-CE 3.47Å; L17-M35 VanDerWaalsContact CD1-CE 3.47Å; L17-M35 HydrophobicContact CD1-SD 3.95Å; L17-M35 HydrophobicContact CG-CE 4.34Å; L17-G38 PolarHBondContact O-N 3.32Å
18E88.4Confident86.2Confident52 Ų5275 Ų7524%0.24342%0.417CS..EExtended strand (participates in β ladder)trans-143.7140.8-176.5-77.1-167.6-167.800110.2D11 H13 R16 M35D11-E18 CarbonylContact C-O 3.52Å; D11-E18 WeakPolarHBondContact CB-O 3.23Å; D11-E18 PolarHBondContact O-N 2.76Å; H13-E18 HydrophobicContact CB-CB 3.98Å; H13-E18 HydrophobicContact CB-CG 4.16Å; H13-E18 WeakPolarHBondContact CB-OE2 3.45Å; H13-E18 IonicContact CD2-OE2 3.5Å; H13-E18 IonicContact CG-OE2 3.57Å; R16-E18 PolarHBondContact O-N 3.21Å; E18-M35 CarbonylContact C-O 3.45Å; E18-M35 VanDerWaalsContact CA-O 3.32Å; E18-M35 WeakPolarHBondContact CA-O 3.31Å
19G89.8Confident86.6Confident31 Ų3173.6 Ų73.632%0.3241%0.414SS..EExtended strand (participates in β ladder)trans85.3-162.4-177.600000112.3E34 M35G19-E34 CarbonylContact O-C 3.55Å; G19-E34 WeakPolarHBondContact O-CA 3.49Å; G19-M35 PolarHBondContact N-O 2.64Å; G19-M35 PolarHBondContact O-N 3.4Å
20F92Very high86.9Confident131 Ų13170.5 Ų70.558%0.57540%0.397SS*.EExtended strand (participates in β ladder)trans-78.5133.3-177.9-79.1-87.2000110.9D11 G33 E34D11-F20 PolarHBondContact N-O 3.31Å; F20-G33 WeakPolarHBondContact CA-O 3.36Å; F20-E34 HydrophobicContact CD1-CG 3.86Å; F20-E34 HydrophobicContact CD2-CG 4.01Å; F20-E34 HydrophobicContact CE1-CG 3.41Å; F20-E34 VanDerWaalsContact CE1-CG 3.41Å; F20-E34 HydrophobicContact CE2-CG 3.56Å; F20-E34 HydrophobicContact CG-CG 4.15Å; F20-E34 HydrophobicContact CZ-CG 3.24Å
21G91.8Very high87.4Confident12 Ų1268.5 Ų68.512%0.12438%0.377CS..EExtended strand (participates in β ladder)trans-162.4173.1174.900000114.1E9 G33E9-G21 CarbonylContact O-C 3.57Å; E9-G21 VanDerWaalsContact O-CA 3.25Å; E9-G21 WeakPolarHBondContact O-CA 3.21Å; G21-G33 PolarHBondContact N-O 3.3Å; G21-G33 PolarHBondContact O-N 3.5Å; G21-G33 VanDerWaalsContact O-N 3.12Å
22K93.3Very high87.9Confident56 Ų5667 Ų6724%0.24337%0.366CS..EExtended strand (participates in β ladder)trans-112.9116.7177.1-176.8176.3-172.6135.60109.6Y8 E9 Y30 Y31 E32Y8-K22 CarbonylContact C-O 3.15Å; Y8-K22 WeakPolarHBondContact CA-O 3.16Å; Y8-K22 WeakPolarHBondContact CD2-O 3.41Å; E9-K22 HydrophobicContact CB-CB 4.39Å; E9-K22 PolarHBondContact N-O 3.12Å; E9-K22 PolarHBondContact O-N 2.74Å; K22-Y30 HydrophobicContact CD-CD2 4.4Å; K22-Y30 VanDerWaalsContact CE-CD2 3.46Å; K22-Y30 HydrophobicContact CG-CD2 4.26Å; K22-Y31 CarbonylContact C-O 3.59Å; K22-Y31 WeakPolarHBondContact CA-O 3.19Å; K22-E32 HydrophobicContact CB-CG 4.14Å; K22-E32 HydrophobicContact CD-CG 4.23Å; K22-E32 WeakPolarHBondContact CD-OE1 3.48Å; K22-E32 WeakPolarHBondContact CE-OE1 3.23Å; K22-E32 HydrophobicContact CG-CG 3.88Å; K22-E32 IonicContact NZ-OE1 3.22Å; K22-E32 PolarHBondContact NZ-OE1 3.45Å
23Y91.4Very high88.6Confident52 Ų5263.1 Ų63.120%0.20434%0.344CS..EExtended strand (participates in β ladder)trans-110.2109.8177.2-178.3-99.5000109.9D6 K7 Y8 L17 L25 Y30 Y31 F40D6-Y23 HydrophobicContact CB-CE2 3.87Å; D6-Y23 PolarHBondContact OD2-OH 2.97Å; K7-Y23 CarbonylContact O-C 3.57Å; K7-Y23 WeakPolarHBondContact O-CA 3.44Å; Y8-Y23 HydrophobicContact CD2-CD2 4.25Å; L17-Y23 HydrophobicContact CD1-CD2 4.27Å; Y23-L25 HydrophobicContact CE1-CD2 3.7Å; Y23-L25 HydrophobicContact CE1-CG 4.12Å; Y23-Y30 CarbonylContact O-C 3.51Å; Y23-Y30 VanDerWaalsContact O-CA 3.26Å; Y23-Y30 WeakPolarHBondContact O-CA 3.45Å; Y23-Y31 PolarHBondContact N-O 2.78Å; Y23-Y31 PolarHBondContact O-N 2.85Å; Y23-F40 HydrophobicContact CD1-CE1 4.13Å; Y23-F40 HydrophobicContact CD1-CZ 4.17Å; Y23-F40 HydrophobicContact CG-CE1 4.49Å
24S92.4Very high89.2Confident31 Ų3161.5 Ų61.522%0.21734%0.337CS..EExtended strand (participates in β ladder)trans-101.5128.4-176.9-55.30000110.8D6 K7D6-S24 CarbonylContact C-O 3.6Å; D6-S24 VanDerWaalsContact CA-O 3.23Å; D6-S24 WeakPolarHBondContact CA-O 3.32Å; K7-S24 PolarHBondContact N-O 2.77Å; K7-S24 PolarHBondContact O-N 2.85Å
25L88.4Confident89.8Confident60 Ų6055.8 Ų55.831%0.31431%0.306SS..  trans-89.4154.5175.5-67.3160.8000111Y23 T27 G28 T29Y23-L25 HydrophobicContact CE1-CD2 3.7Å; Y23-L25 HydrophobicContact CE1-CG 4.12Å; L25-T27 WeakPolarHBondContact CB-OG1 3.29Å; L25-T27 PolarHBondContact O-N 2.91Å; L25-T27 VanDerWaalsContact O-N 3.12Å; L25-G28 PolarHBondContact O-N 3.37Å; L25-T29 WeakPolarHBondContact CB-O 3.32Å; L25-T29 HydrophobicContact CD1-CG2 4.34Å; L25-T29 PolarHBondContact N-O 2.97Å
26P85Confident90.5Very high85 Ų8555.5 Ų55.555%0.55229%0.289SS*.THydrogen-bonded Turntrans-56.9-26.2172.6-26.529.6000113.4D6 G28D6-P26 WeakPolarHBondContact OD1-CD 3.05Å; P26-G28 PolarHBondContact O-N 2.98Å
27T85.2Confident90.8Very high84 Ų8452.6 Ų52.652%0.51528%0.284SS..THydrogen-bonded Turntrans-711.3174.258.40000112.8L25 T29 Q49L25-T27 WeakPolarHBondContact CB-OG1 3.29Å; L25-T27 PolarHBondContact O-N 2.91Å; L25-T27 VanDerWaalsContact O-N 3.12Å; T27-T29 PolarHBondContact O-N 3.21Å; T27-Q49 WeakPolarHBondContact O-CG 3.44Å; T27-Q49 PolarHBondContact O-NE2 3.19Å; T27-Q49 PolarHBondContact O-OE1 2.88Å
28G87.2Confident90.8Very high36 Ų3652.7 Ų52.737%0.37129%0.293SS..SBendtrans76.3-8-178.700000115.1L25 P26L25-G28 PolarHBondContact O-N 3.37Å; P26-G28 PolarHBondContact O-N 2.98Å
29T92.9Very high90.9Very high21 Ų2154.8 Ų54.813%0.12930%0.304CS..  trans-69.2138.1167-59.60000109.2L25 T27 L46 H47 F48L25-T29 WeakPolarHBondContact CB-O 3.32Å; L25-T29 HydrophobicContact CD1-CG2 4.34Å; L25-T29 PolarHBondContact N-O 2.97Å; T27-T29 PolarHBondContact O-N 3.21Å; T29-L46 HydrophobicContact CG2-CD2 4.47Å; T29-H47 CarbonylContact C-O 3.58Å; T29-H47 WeakPolarHBondContact CA-O 3.47Å; T29-H47 VanDerWaalsContact CG2-O 3.26Å; T29-H47 WeakPolarHBondContact CG2-O 3.26Å; T29-F48 HydrophobicContact CG2-CD1 3.96Å; T29-F48 HydrophobicContact CG2-CE1 4.27Å
30Y94.3Very high91.1Very high66 Ų6655.2 Ų55.226%0.25930%0.298SS..EExtended strand (participates in β ladder)trans-133.6149.7174.665.1-91.5000111.8K22 Y23 E32 L46 H47K22-Y30 HydrophobicContact CD-CD2 4.4Å; K22-Y30 VanDerWaalsContact CE-CD2 3.46Å; K22-Y30 HydrophobicContact CG-CD2 4.26Å; Y23-Y30 CarbonylContact O-C 3.51Å; Y23-Y30 VanDerWaalsContact O-CA 3.26Å; Y23-Y30 WeakPolarHBondContact O-CA 3.45Å; Y30-E32 HydrophobicContact CD2-CG 3.89Å; Y30-E32 VanDerWaalsContact CE2-CD 3.48Å; Y30-E32 HydrophobicContact CE2-CG 3.91Å; Y30-E32 WeakPolarHBondContact CE2-OE1 2.89Å; Y30-L46 CarbonylContact O-C 3.37Å; Y30-H47 HydrophobicContact CD1-CB 3.83Å; Y30-H47 HydrophobicContact CD2-CB 3.89Å; Y30-H47 AromaticContact CD2-CD2 3.85Å; Y30-H47 AromaticContact CD2-CG 3.96Å; Y30-H47 HydrophobicContact CE1-CB 3.45Å; Y30-H47 VanDerWaalsContact CE1-CB 3.45Å; Y30-H47 HydrophobicContact CE2-CB 3.52Å; Y30-H47 AromaticContact CE2-CD2 3.31Å; Y30-H47 WeakPolarHBondContact CE2-CD2 3.19Å; Y30-H47 AromaticContact CE2-CE1 4Å; Y30-H47 AromaticContact CE2-CG 3.26Å; Y30-H47 AromaticContact CE2-ND1 3.72Å; Y30-H47 AromaticContact CE2-NE2 3.84Å; Y30-H47 HydrophobicContact CG-CB 4.05Å; Y30-H47 AromaticContact CZ-CD2 3.87Å; Y30-H47 AromaticContact CZ-CG 3.29Å; Y30-H47 AromaticContact CZ-ND1 3.5Å; Y30-H47 PolarHBondContact N-O 3Å; Y30-H47 PolarHBondContact O-N 2.99Å; Y30-H47 PolarHBondContact OH-ND1 2.84Å
31Y94.4Very high91.2Very high1 Ų152.2 Ų52.20%0.00429%0.285CS..EExtended strand (participates in β ladder)trans-102138.2172.8175.5-101.9000109.5K22 Y23 E34 M35 F40 H41 T45 L46 W58K22-Y31 CarbonylContact C-O 3.59Å; K22-Y31 WeakPolarHBondContact CA-O 3.19Å; Y23-Y31 PolarHBondContact N-O 2.78Å; Y23-Y31 PolarHBondContact O-N 2.85Å; Y31-E34 PolarHBondContact OH-O 3.14Å; Y31-M35 HydrophobicContact CE1-CG 4.1Å; Y31-F40 AromaticContact CD1-CD1 3.45Å; Y31-F40 HydrophobicContact CD1-CD1 3.45Å; Y31-F40 VanDerWaalsContact CD1-CD1 3.45Å; Y31-F40 AromaticContact CD1-CE1 3.51Å; Y31-F40 HydrophobicContact CD1-CE1 3.51Å; Y31-F40 HydrophobicContact CD1-CG 4.2Å; Y31-F40 HydrophobicContact CD1-CZ 4.28Å; Y31-F40 AromaticContact CD2-CD1 4Å; Y31-F40 HydrophobicContact CD2-CD1 4Å; Y31-F40 HydrophobicContact CD2-CD2 4.01Å; Y31-F40 HydrophobicContact CD2-CE1 4.09Å; Y31-F40 HydrophobicContact CD2-CE2 4.08Å; Y31-F40 AromaticContact CD2-CG 3.99Å; Y31-F40 HydrophobicContact CD2-CG 3.99Å; Y31-F40 HydrophobicContact CD2-CZ 4.13Å; Y31-F40 HydrophobicContact CE1-CB 4.31Å; Y31-F40 AromaticContact CE1-CD1 3.52Å; Y31-F40 HydrophobicContact CE1-CD1 3.52Å; Y31-F40 HydrophobicContact CE1-CE1 4.1Å; Y31-F40 HydrophobicContact CE1-CG 4.04Å; Y31-F40 HydrophobicContact CE2-CB 4.05Å; Y31-F40 HydrophobicContact CE2-CD1 4.06Å; Y31-F40 HydrophobicContact CE2-CD2 4.11Å; Y31-F40 AromaticContact CE2-CG 3.82Å; Y31-F40 HydrophobicContact CE2-CG 3.82Å; Y31-F40 AromaticContact CG-CD1 3.68Å; Y31-F40 HydrophobicContact CG-CD1 3.68Å; Y31-F40 HydrophobicContact CG-CD2 4.39Å; Y31-F40 AromaticContact CG-CE1 3.49Å; Y31-F40 HydrophobicContact CG-CE1 3.49Å; Y31-F40 VanDerWaalsContact CG-CE1 3.49Å; Y31-F40 HydrophobicContact CG-CE2 4.21Å; Y31-F40 HydrophobicContact CG-CG 4.16Å; Y31-F40 AromaticContact CG-CZ 3.77Å; Y31-F40 HydrophobicContact CG-CZ 3.77Å; Y31-F40 AromaticContact CZ-CD1 3.82Å; Y31-F40 AromaticContact CZ-CG 3.83Å; Y31-H41 PolarHBondContact OH-O 2.85Å; Y31-T45 CarbonylContact C-O 3.46Å; Y31-T45 WeakPolarHBondContact CA-O 3.24Å; Y31-L46 HydrophobicContact CD2-CD2 3.93Å; Y31-L46 HydrophobicContact CD2-CG 4.08Å; Y31-L46 HydrophobicContact CG-CD2 4.33Å; Y31-W58 AromaticContact CE2-CD1 3.93Å; Y31-W58 HydrophobicContact CE2-CD2 4.43Å; Y31-W58 AromaticContact CE2-CE2 3.91Å; Y31-W58 HydrophobicContact CE2-CG 4.44Å; Y31-W58 HydrophobicContact CE2-CZ2 4.43Å; Y31-W58 AromaticContact CE2-NE1 3.6Å
32E95.5Very high91.3Very high74 Ų7452.4 Ų52.435%0.34629%0.287SS..EExtended strand (participates in β ladder)trans-127.4117.8168.7-76.6176.117000108.5K22 Y30 G44 T45 H47K22-E32 HydrophobicContact CB-CG 4.14Å; K22-E32 HydrophobicContact CD-CG 4.23Å; K22-E32 WeakPolarHBondContact CD-OE1 3.48Å; K22-E32 WeakPolarHBondContact CE-OE1 3.23Å; K22-E32 HydrophobicContact CG-CG 3.88Å; K22-E32 IonicContact NZ-OE1 3.22Å; K22-E32 PolarHBondContact NZ-OE1 3.45Å; Y30-E32 HydrophobicContact CD2-CG 3.89Å; Y30-E32 VanDerWaalsContact CE2-CD 3.48Å; Y30-E32 HydrophobicContact CE2-CG 3.91Å; Y30-E32 WeakPolarHBondContact CE2-OE1 2.89Å; E32-G44 CarbonylContact O-C 3.47Å; E32-G44 VanDerWaalsContact O-CA 3.32Å; E32-G44 WeakPolarHBondContact O-CA 3.26Å; E32-T45 PolarHBondContact N-O 3.02Å; E32-T45 PolarHBondContact O-N 3.23Å; E32-H47 IonicContact OE2-CE1 3.26Å; E32-H47 IonicContact OE2-NE2 2.68Å; E32-H47 PolarHBondContact OE2-NE2 2.84Å
33G95Very high91.4Very high7 Ų755.4 Ų55.47%0.07230%0.302CS..EExtended strand (participates in β ladder)trans166.7-167.5-17800000113.3F20 G21 E43F20-G33 WeakPolarHBondContact CA-O 3.36Å; G21-G33 PolarHBondContact N-O 3.3Å; G21-G33 PolarHBondContact O-N 3.5Å; G21-G33 VanDerWaalsContact O-N 3.12Å; G33-E43 WeakPolarHBondContact CA-O 3.34Å
34E93.5Very high91.6Very high67 Ų6753 Ų5331%0.31329%0.293SS..EExtended strand (participates in β ladder)trans-76.1143.5177.3-59.8174.2-108.900111.3G19 F20 Y31 H41 E43G19-E34 CarbonylContact O-C 3.55Å; G19-E34 WeakPolarHBondContact O-CA 3.49Å; F20-E34 HydrophobicContact CD1-CG 3.86Å; F20-E34 HydrophobicContact CD2-CG 4.01Å; F20-E34 HydrophobicContact CE1-CG 3.41Å; F20-E34 VanDerWaalsContact CE1-CG 3.41Å; F20-E34 HydrophobicContact CE2-CG 3.56Å; F20-E34 HydrophobicContact CG-CG 4.15Å; F20-E34 HydrophobicContact CZ-CG 3.24Å; Y31-E34 PolarHBondContact OH-O 3.14Å; E34-H41 CarbonylContact C-O 3.55Å; E34-H41 WeakPolarHBondContact CB-O 3.34Å; E34-H41 CarbonylContact O-C 3.53Å; E34-H41 PolarHBondContact O-N 3.24Å; E34-E43 PolarHBondContact N-O 2.88Å; E34-E43 PolarHBondContact OE1-N 3.1Å
35M91.6Very high91.8Very high7 Ų753 Ų533%0.03429%0.291CS..EExtended strand (participates in β ladder)trans-123.9145.3172.7-61.6-164.773.800109.4Y8 L17 E18 G19 Y31 M39 F40Y8-M35 HydrophobicContact CD2-SD 3.83Å; Y8-M35 HydrophobicContact CE2-CG 4.36Å; Y8-M35 HydrophobicContact CE2-SD 3.21Å; Y8-M35 WeakPolarHBondContact CE2-SD 3.45Å; L17-M35 HydrophobicContact CB-CB 4.19Å; L17-M35 HydrophobicContact CB-CE 3.94Å; L17-M35 HydrophobicContact CB-SD 3.94Å; L17-M35 HydrophobicContact CD1-CE 3.47Å; L17-M35 VanDerWaalsContact CD1-CE 3.47Å; L17-M35 HydrophobicContact CD1-SD 3.95Å; L17-M35 HydrophobicContact CG-CE 4.34Å; E18-M35 CarbonylContact C-O 3.45Å; E18-M35 VanDerWaalsContact CA-O 3.32Å; E18-M35 WeakPolarHBondContact CA-O 3.31Å; G19-M35 PolarHBondContact N-O 2.64Å; G19-M35 PolarHBondContact O-N 3.4Å; Y31-M35 HydrophobicContact CE1-CG 4.1Å; M35-M39 CarbonylContact C-O 3.55Å; M35-M39 VanDerWaalsContact CA-O 3.29Å; M35-M39 WeakPolarHBondContact CA-O 3.34Å; M35-F40 HydrophobicContact CE-CD1 3.96Å; M35-F40 HydrophobicContact CE-CE1 4.09Å
36F91.1Very high92.2Very high120 Ų12051.2 Ų51.253%0.52628%0.282SS..EExtended strand (participates in β ladder)trans-143.5125.8175.5-174.7-100.5000109.1G38 M39 H41F36-G38 PolarHBondContact O-N 3.26Å; F36-M39 PolarHBondContact N-O 3.45Å; F36-M39 PolarHBondContact O-N 2.75Å; F36-H41 HydrophobicContact CB-CB 3.65Å
37D88.1Confident92.7Very high74 Ų7448.1 Ų48.140%0.39626%0.26SS..THydrogen-bonded Turntrans5436-179.4-158.726.2000113.6R16 M39R16-D37 WeakPolarHBondContact CD-OD1 3.34Å; R16-D37 IonicContact CZ-OD1 3.33Å; R16-D37 IonicContact NE-OD1 3.53Å; R16-D37 IonicContact NH1-OD1 2.64Å; R16-D37 PolarHBondContact NH1-OD1 3.29Å; R16-D37 IonicContact NH1-OD2 3.86Å; D37-M39 VanDerWaalsContact C-N 3.27Å; D37-M39 PolarHBondContact O-N 3.07Å
38G86.7Confident93.1Very high39 Ų3947.7 Ų47.740%0.40225%0.251SS..THydrogen-bonded Turntrans77.34.3-177.900000115.5L17 F36L17-G38 PolarHBondContact O-N 3.32Å; F36-G38 PolarHBondContact O-N 3.26Å
39M90Very high93.3Very high97 Ų9753 Ų5348%0.47827%0.266SS..EExtended strand (participates in β ladder)trans-111.3154.9177.2-58.8-175.1-176.500111.1M35 F36 D37 H41 K60M35-M39 CarbonylContact C-O 3.55Å; M35-M39 VanDerWaalsContact CA-O 3.29Å; M35-M39 WeakPolarHBondContact CA-O 3.34Å; F36-M39 PolarHBondContact N-O 3.45Å; F36-M39 PolarHBondContact O-N 2.75Å; D37-M39 VanDerWaalsContact C-N 3.27Å; D37-M39 PolarHBondContact O-N 3.07Å; M39-H41 PolarHBondContact O-N 2.74Å; M39-K60 HydrophobicContact SD-CB 4.24Å
40F93Very high93.2Very high40 Ų4057.1 Ų57.118%0.17529%0.288CS..EExtended strand (participates in β ladder)trans-61.6132.7169.4-55.7-26.4000109.9Y23 Y31 M35 L46 W58 G61Y23-F40 HydrophobicContact CD1-CE1 4.13Å; Y23-F40 HydrophobicContact CD1-CZ 4.17Å; Y23-F40 HydrophobicContact CG-CE1 4.49Å; Y31-F40 AromaticContact CD1-CD1 3.45Å; Y31-F40 HydrophobicContact CD1-CD1 3.45Å; Y31-F40 VanDerWaalsContact CD1-CD1 3.45Å; Y31-F40 AromaticContact CD1-CE1 3.51Å; Y31-F40 HydrophobicContact CD1-CE1 3.51Å; Y31-F40 HydrophobicContact CD1-CG 4.2Å; Y31-F40 HydrophobicContact CD1-CZ 4.28Å; Y31-F40 AromaticContact CD2-CD1 4Å; Y31-F40 HydrophobicContact CD2-CD1 4Å; Y31-F40 HydrophobicContact CD2-CD2 4.01Å; Y31-F40 HydrophobicContact CD2-CE1 4.09Å; Y31-F40 HydrophobicContact CD2-CE2 4.08Å; Y31-F40 AromaticContact CD2-CG 3.99Å; Y31-F40 HydrophobicContact CD2-CG 3.99Å; Y31-F40 HydrophobicContact CD2-CZ 4.13Å; Y31-F40 HydrophobicContact CE1-CB 4.31Å; Y31-F40 AromaticContact CE1-CD1 3.52Å; Y31-F40 HydrophobicContact CE1-CD1 3.52Å; Y31-F40 HydrophobicContact CE1-CE1 4.1Å; Y31-F40 HydrophobicContact CE1-CG 4.04Å; Y31-F40 HydrophobicContact CE2-CB 4.05Å; Y31-F40 HydrophobicContact CE2-CD1 4.06Å; Y31-F40 HydrophobicContact CE2-CD2 4.11Å; Y31-F40 AromaticContact CE2-CG 3.82Å; Y31-F40 HydrophobicContact CE2-CG 3.82Å; Y31-F40 AromaticContact CG-CD1 3.68Å; Y31-F40 HydrophobicContact CG-CD1 3.68Å; Y31-F40 HydrophobicContact CG-CD2 4.39Å; Y31-F40 AromaticContact CG-CE1 3.49Å; Y31-F40 HydrophobicContact CG-CE1 3.49Å; Y31-F40 VanDerWaalsContact CG-CE1 3.49Å; Y31-F40 HydrophobicContact CG-CE2 4.21Å; Y31-F40 HydrophobicContact CG-CG 4.16Å; Y31-F40 AromaticContact CG-CZ 3.77Å; Y31-F40 HydrophobicContact CG-CZ 3.77Å; Y31-F40 AromaticContact CZ-CD1 3.82Å; Y31-F40 AromaticContact CZ-CG 3.83Å; M35-F40 HydrophobicContact CE-CD1 3.96Å; M35-F40 HydrophobicContact CE-CE1 4.09Å; F40-L46 HydrophobicContact CE2-CD2 4.1Å; F40-L46 HydrophobicContact CZ-CD2 4.41Å; F40-W58 HydrophobicContact CB-CB 3.87Å; F40-W58 HydrophobicContact CB-CD2 3.76Å; F40-W58 HydrophobicContact CB-CE3 3.82Å; F40-W58 HydrophobicContact CB-CG 3.79Å; F40-W58 HydrophobicContact CD2-CD2 4.17Å; F40-W58 AromaticContact CD2-CE3 3.83Å; F40-W58 HydrophobicContact CD2-CE3 3.83Å; F40-W58 HydrophobicContact CD2-CH2 4.14Å; F40-W58 HydrophobicContact CD2-CZ2 4.46Å; F40-W58 AromaticContact CD2-CZ3 3.8Å; F40-W58 HydrophobicContact CD2-CZ3 3.8Å; F40-W58 HydrophobicContact CG-CD2 4.42Å; F40-W58 HydrophobicContact CG-CE3 4.34Å; F40-W58 WeakPolarHBondContact O-CB 3.4Å; F40-G61 PolarHBondContact O-N 3.3Å
41H94.4Very high93Very high68 Ų6856 Ų5632%0.31530%0.297SS..EExtended strand (participates in β ladder)trans-141.3170.4179.6-158.239.6000111Y31 E34 F36 M39 W58Y31-H41 PolarHBondContact OH-O 2.85Å; E34-H41 CarbonylContact C-O 3.55Å; E34-H41 WeakPolarHBondContact CB-O 3.34Å; E34-H41 CarbonylContact O-C 3.53Å; E34-H41 PolarHBondContact O-N 3.24Å; F36-H41 HydrophobicContact CB-CB 3.65Å; M39-H41 PolarHBondContact O-N 2.74Å; H41-W58 CarbonylContact C-O 3.49Å; H41-W58 VanDerWaalsContact CA-O 3.24Å; H41-W58 WeakPolarHBondContact CA-O 3.22Å; H41-W58 PolarHBondContact ND1-O 2.77Å
42G94Very high93Very high15 Ų1556.2 Ų56.216%0.15530%0.298CS..EExtended strand (participates in β ladder)trans55.4-149.9175.300000113.7V57 W58G42-V57 CarbonylContact O-C 3.54Å; G42-V57 WeakPolarHBondContact O-CA 3.44Å; G42-W58 PolarHBondContact N-O 2.72Å; G42-W58 PolarHBondContact O-N 2.81Å
43E95.6Very high93.1Very high119 Ų11957 Ų5756%0.55630%0.3SS*.EExtended strand (participates in β ladder)trans-80.5133.3174.1-70.4-173.5176.800110.7G33 E34 V57G33-E43 WeakPolarHBondContact CA-O 3.34Å; E34-E43 PolarHBondContact N-O 2.88Å; E34-E43 PolarHBondContact OE1-N 3.1Å; E43-V57 HydrophobicContact CG-CG2 4.36Å
44G95.8Very high93.2Very high2 Ų259.4 Ų59.42%0.02131%0.308CS..EExtended strand (participates in β ladder)trans-160.3155.7176.800000114.4E32 A56 W58E32-G44 CarbonylContact O-C 3.47Å; E32-G44 VanDerWaalsContact O-CA 3.32Å; E32-G44 WeakPolarHBondContact O-CA 3.26Å; G44-A56 PolarHBondContact N-O 2.81Å; G44-A56 VanDerWaalsContact N-O 3.1Å; G44-A56 PolarHBondContact O-N 2.97Å; G44-A56 VanDerWaalsContact O-O 3.1Å; G44-W58 PolarHBondContact O-NE1 3.19Å
45T96.8Very high93.3Very high30 Ų3059.2 Ų59.218%0.18431%0.307CS..EExtended strand (participates in β ladder)trans-124.4125.6-176.4-51.80000110.3Y31 E32 H47 K53 Y54 H55Y31-T45 CarbonylContact C-O 3.46Å; Y31-T45 WeakPolarHBondContact CA-O 3.24Å; E32-T45 PolarHBondContact N-O 3.02Å; E32-T45 PolarHBondContact O-N 3.23Å; T45-H47 PolarHBondContact O-CD2 2.87Å; T45-K53 HydrophobicContact CG2-CB 3.96Å; T45-Y54 CarbonylContact C-O 3.56Å; T45-Y54 WeakPolarHBondContact CA-O 3.32Å; T45-H55 PolarHBondContact OG1-ND1 2.94Å
46L95.7Very high93.5Very high24 Ų2458.9 Ų58.913%0.12631%0.305CS..EExtended strand (participates in β ladder)trans-88.3131.2166.8-76.2170000109.6T29 Y30 Y31 F40 F48 K53 Y54 W58T29-L46 HydrophobicContact CG2-CD2 4.47Å; Y30-L46 CarbonylContact O-C 3.37Å; Y31-L46 HydrophobicContact CD2-CD2 3.93Å; Y31-L46 HydrophobicContact CD2-CG 4.08Å; Y31-L46 HydrophobicContact CG-CD2 4.33Å; F40-L46 HydrophobicContact CE2-CD2 4.1Å; F40-L46 HydrophobicContact CZ-CD2 4.41Å; L46-F48 HydrophobicContact CB-CE2 4.41Å; L46-F48 HydrophobicContact CB-CZ 4.3Å; L46-K53 CarbonylContact O-C 3.58Å; L46-K53 WeakPolarHBondContact O-CA 3.19Å; L46-Y54 HydrophobicContact CD1-CD1 4.33Å; L46-Y54 PolarHBondContact N-O 3.42Å; L46-Y54 PolarHBondContact O-N 3.05Å; L46-W58 HydrophobicContact CD1-CH2 3.51Å; L46-W58 HydrophobicContact CD1-CZ2 3.67Å; L46-W58 HydrophobicContact CG-CH2 4.26Å; L46-W58 HydrophobicContact CG-CZ2 3.98Å
47H96.1Very high93.8Very high19 Ų1956.2 Ų56.29%0.08830%0.298CS..EExtended strand (participates in β ladder)trans-110.9119.3177.4-66.3-113.3000108.8T29 Y30 E32 T45T29-H47 CarbonylContact C-O 3.58Å; T29-H47 WeakPolarHBondContact CA-O 3.47Å; T29-H47 VanDerWaalsContact CG2-O 3.26Å; T29-H47 WeakPolarHBondContact CG2-O 3.26Å; Y30-H47 HydrophobicContact CD1-CB 3.83Å; Y30-H47 HydrophobicContact CD2-CB 3.89Å; Y30-H47 AromaticContact CD2-CD2 3.85Å; Y30-H47 AromaticContact CD2-CG 3.96Å; Y30-H47 HydrophobicContact CE1-CB 3.45Å; Y30-H47 VanDerWaalsContact CE1-CB 3.45Å; Y30-H47 HydrophobicContact CE2-CB 3.52Å; Y30-H47 AromaticContact CE2-CD2 3.31Å; Y30-H47 WeakPolarHBondContact CE2-CD2 3.19Å; Y30-H47 AromaticContact CE2-CE1 4Å; Y30-H47 AromaticContact CE2-CG 3.26Å; Y30-H47 AromaticContact CE2-ND1 3.72Å; Y30-H47 AromaticContact CE2-NE2 3.84Å; Y30-H47 HydrophobicContact CG-CB 4.05Å; Y30-H47 AromaticContact CZ-CD2 3.87Å; Y30-H47 AromaticContact CZ-CG 3.29Å; Y30-H47 AromaticContact CZ-ND1 3.5Å; Y30-H47 PolarHBondContact N-O 3Å; Y30-H47 PolarHBondContact O-N 2.99Å; Y30-H47 PolarHBondContact OH-ND1 2.84Å; E32-H47 IonicContact OE2-CE1 3.26Å; E32-H47 IonicContact OE2-NE2 2.68Å; E32-H47 PolarHBondContact OE2-NE2 2.84Å; T45-H47 PolarHBondContact O-CD2 2.87Å
48F94.5Very high94.1Very high75 Ų7553.3 Ų53.333%0.32928%0.282SS..  trans-93.3155.1-179.4-60.4-79.5000111.2T29 L46 N50 G51 S52T29-F48 HydrophobicContact CG2-CD1 3.96Å; T29-F48 HydrophobicContact CG2-CE1 4.27Å; L46-F48 HydrophobicContact CB-CE2 4.41Å; L46-F48 HydrophobicContact CB-CZ 4.3Å; F48-N50 WeakPolarHBondContact CB-OD1 3.36Å; F48-N50 PolarHBondContact O-N 3.19Å; F48-G51 PolarHBondContact O-N 3.12Å; F48-S52 WeakPolarHBondContact CD2-O 3.42Å; F48-S52 PolarHBondContact N-O 2.84Å
49Q90.9Very high94.4Very high147 Ų14756.9 Ų56.969%0.68729%0.288SS*.THydrogen-bonded Turntrans-59.2-29.5178.7-70.5-168-45.100114T27 G51T27-Q49 WeakPolarHBondContact O-CG 3.44Å; T27-Q49 PolarHBondContact O-NE2 3.19Å; T27-Q49 PolarHBondContact O-OE1 2.88Å; Q49-G51 PolarHBondContact O-N 2.94Å
50N89.6Confident94.4Very high108 Ų10859.9 Ų59.958%0.57830%0.299SS*.THydrogen-bonded Turntrans-73.7-1.5178.366.1-1.5000113.5F48 S52 S71F48-N50 WeakPolarHBondContact CB-OD1 3.36Å; F48-N50 PolarHBondContact O-N 3.19Å; N50-S52 VanDerWaalsContact OD1-CB 3.24Å; N50-S52 WeakPolarHBondContact OD1-CB 3.18Å; N50-S52 PolarHBondContact OD1-N 2.83Å; N50-S52 PolarHBondContact OD1-OG 3.03Å; N50-S71 WeakPolarHBondContact O-CB 3.39Å
51G91Very high94.3Very high43 Ų4359.2 Ų59.244%0.44330%0.303SS..SBendtrans91.2-9.1-17800000114.3F48 Q49F48-G51 PolarHBondContact O-N 3.12Å; Q49-G51 PolarHBondContact O-N 2.94Å
52S95Very high94.2Very high6 Ų662 Ų624%0.04232%0.316CS..  trans-68.7155.2173.5-58.60000111F48 N50 I69 S71F48-S52 WeakPolarHBondContact CD2-O 3.42Å; F48-S52 PolarHBondContact N-O 2.84Å; N50-S52 VanDerWaalsContact OD1-CB 3.24Å; N50-S52 WeakPolarHBondContact OD1-CB 3.18Å; N50-S52 PolarHBondContact OD1-N 2.83Å; N50-S52 PolarHBondContact OD1-OG 3.03Å; S52-I69 CarbonylContact C-O 3.32Å; S52-I69 WeakPolarHBondContact CA-O 3.3Å; S52-I69 WeakPolarHBondContact CB-O 3.31Å; S52-S71 PolarHBondContact OG-N 3.28Å
53K96.8Very high94.2Very high89 Ų8963.5 Ų63.539%0.38732%0.323SS..EExtended strand (participates in β ladder)trans-129.5147.5177.2-56.1177.7-174.4177.60110T45 L46 I68 I69T45-K53 HydrophobicContact CG2-CB 3.96Å; L46-K53 CarbonylContact O-C 3.58Å; L46-K53 WeakPolarHBondContact O-CA 3.19Å; K53-I68 CarbonylContact O-C 3.38Å; K53-I68 WeakPolarHBondContact O-CA 3.43Å; K53-I68 WeakPolarHBondContact O-CG1 3.39Å; K53-I69 HydrophobicContact CB-CB 4.32Å; K53-I69 PolarHBondContact N-O 3.29Å; K53-I69 PolarHBondContact O-N 3.33Å
54Y96.4Very high94.1Very high58 Ų5863.2 Ų63.223%0.22732%0.32CS..EExtended strand (participates in β ladder)trans-125.8109172.5179.1-103.1000109.5T45 L46 A56 W58 P63 E67 I68T45-Y54 CarbonylContact C-O 3.56Å; T45-Y54 WeakPolarHBondContact CA-O 3.32Å; L46-Y54 HydrophobicContact CD1-CD1 4.33Å; L46-Y54 PolarHBondContact N-O 3.42Å; L46-Y54 PolarHBondContact O-N 3.05Å; Y54-A56 HydrophobicContact CD1-CB 4.33Å; Y54-A56 HydrophobicContact CE1-CB 3.71Å; Y54-W58 HydrophobicContact CD1-CH2 4.32Å; Y54-W58 AromaticContact CD1-CZ2 3.98Å; Y54-W58 HydrophobicContact CD1-CZ2 3.98Å; Y54-W58 HydrophobicContact CE1-CH2 4.17Å; Y54-W58 HydrophobicContact CE1-CZ2 4.03Å; Y54-P63 HydrophobicContact CE1-CB 3.75Å; Y54-P63 HydrophobicContact CE1-CG 4.21Å; Y54-E67 WeakPolarHBondContact CA-O 3.47Å; Y54-I68 HydrophobicContact CD2-CB 4.16Å
55H96.5Very high93.8Very high63 Ų6370.3 Ų70.329%0.29236%0.358SS..EExtended strand (participates in β ladder)trans-96.4130.1178.7179.774.2000109.1T45 G66 E67T45-H55 PolarHBondContact OG1-ND1 2.94Å; H55-G66 CarbonylContact O-C 3.59Å; H55-G66 VanDerWaalsContact O-CA 3.3Å; H55-G66 WeakPolarHBondContact O-CA 3.46Å; H55-E67 PolarHBondContact N-O 2.8Å; H55-E67 PolarHBondContact O-N 3.38Å
56A96.2Very high93.6Very high0 Ų069.8 Ų69.80%036%0.358CS..EExtended strand (participates in β ladder)trans-154163.3177.700000110.9G44 Y54 W58 P63G44-A56 PolarHBondContact N-O 2.81Å; G44-A56 VanDerWaalsContact N-O 3.1Å; G44-A56 PolarHBondContact O-N 2.97Å; G44-A56 VanDerWaalsContact O-O 3.1Å; Y54-A56 HydrophobicContact CD1-CB 4.33Å; Y54-A56 HydrophobicContact CE1-CB 3.71Å; A56-W58 HydrophobicContact CB-CZ2 4.34Å; A56-W58 PolarHBondContact O-NE1 2.77Å; A56-P63 HydrophobicContact CB-CB 3.72Å
57V95.8Very high93.6Very high64 Ų6470.5 Ų70.539%0.38836%0.361SS..EExtended strand (participates in β ladder)trans-88.9125.1163.4-179.30000108G42 E43 P63 K64G42-V57 CarbonylContact O-C 3.54Å; G42-V57 WeakPolarHBondContact O-CA 3.44Å; E43-V57 HydrophobicContact CG-CG2 4.36Å; V57-P63 CarbonylContact O-C 3.49Å; V57-K64 PolarHBondContact N-O 2.9Å; V57-K64 WeakPolarHBondContact O-CB 3.34Å; V57-K64 PolarHBondContact O-N 3.19Å
58W95Very high93.6Very high14 Ų1471.7 Ų71.75%0.05337%0.367CS..EExtended strand (participates in β ladder)trans-103.2130.3-174.3-59.982.8000111Y31 F40 H41 G42 G44 L46 Y54 A56 Q62 P63Y31-W58 AromaticContact CE2-CD1 3.93Å; Y31-W58 HydrophobicContact CE2-CD2 4.43Å; Y31-W58 AromaticContact CE2-CE2 3.91Å; Y31-W58 HydrophobicContact CE2-CG 4.44Å; Y31-W58 HydrophobicContact CE2-CZ2 4.43Å; Y31-W58 AromaticContact CE2-NE1 3.6Å; F40-W58 HydrophobicContact CB-CB 3.87Å; F40-W58 HydrophobicContact CB-CD2 3.76Å; F40-W58 HydrophobicContact CB-CE3 3.82Å; F40-W58 HydrophobicContact CB-CG 3.79Å; F40-W58 HydrophobicContact CD2-CD2 4.17Å; F40-W58 AromaticContact CD2-CE3 3.83Å; F40-W58 HydrophobicContact CD2-CE3 3.83Å; F40-W58 HydrophobicContact CD2-CH2 4.14Å; F40-W58 HydrophobicContact CD2-CZ2 4.46Å; F40-W58 AromaticContact CD2-CZ3 3.8Å; F40-W58 HydrophobicContact CD2-CZ3 3.8Å; F40-W58 HydrophobicContact CG-CD2 4.42Å; F40-W58 HydrophobicContact CG-CE3 4.34Å; F40-W58 WeakPolarHBondContact O-CB 3.4Å; H41-W58 CarbonylContact C-O 3.49Å; H41-W58 VanDerWaalsContact CA-O 3.24Å; H41-W58 WeakPolarHBondContact CA-O 3.22Å; H41-W58 PolarHBondContact ND1-O 2.77Å; G42-W58 PolarHBondContact N-O 2.72Å; G42-W58 PolarHBondContact O-N 2.81Å; G44-W58 PolarHBondContact O-NE1 3.19Å; L46-W58 HydrophobicContact CD1-CH2 3.51Å; L46-W58 HydrophobicContact CD1-CZ2 3.67Å; L46-W58 HydrophobicContact CG-CH2 4.26Å; L46-W58 HydrophobicContact CG-CZ2 3.98Å; Y54-W58 HydrophobicContact CD1-CH2 4.32Å; Y54-W58 AromaticContact CD1-CZ2 3.98Å; Y54-W58 HydrophobicContact CD1-CZ2 3.98Å; Y54-W58 HydrophobicContact CE1-CH2 4.17Å; Y54-W58 HydrophobicContact CE1-CZ2 4.03Å; A56-W58 HydrophobicContact CB-CZ2 4.34Å; A56-W58 PolarHBondContact O-NE1 2.77Å; W58-Q62 WeakPolarHBondContact CA-O 3.24Å; W58-P63 HydrophobicContact CD2-CB 4.29Å; W58-P63 HydrophobicContact CE3-CB 3.96Å; W58-P63 HydrophobicContact CE3-CG 4.45Å; W58-P63 HydrophobicContact CH2-CB 3.94Å; W58-P63 HydrophobicContact CH2-CG 4.22Å; W58-P63 HydrophobicContact CZ2-CB 4.26Å; W58-P63 HydrophobicContact CZ3-CB 3.79Å; W58-P63 HydrophobicContact CZ3-CG 3.93Å
59E93.6Very high93.5Very high113 Ų11369.8 Ų69.853%0.52836%0.36SS..EExtended strand (participates in β ladder)trans-125.4108.4173.8-171.1178.8-149.800108.9G61 Q62E59-G61 VanDerWaalsContact C-N 3.28Å; E59-G61 PolarHBondContact O-N 2.88Å; E59-Q62 PolarHBondContact N-O 3.02Å; E59-Q62 WeakPolarHBondContact O-CB 3.13Å; E59-Q62 PolarHBondContact O-N 2.99Å
60K90.6Very high93.5Very high160 Ų16066.6 Ų66.670%0.69634%0.344SS*.THydrogen-bonded Turntrans52.545.6-178.6-57177.6-178.7176.40112.4M39 Q62M39-K60 HydrophobicContact SD-CB 4.24Å; K60-Q62 VanDerWaalsContact C-N 3.26Å; K60-Q62 PolarHBondContact O-N 3.23Å
61G89.7Confident93.5Very high26 Ų2665.2 Ų65.227%0.26834%0.343SS..THydrogen-bonded Turntrans76.50.8-178.600000115.6F40 E59F40-G61 PolarHBondContact O-N 3.3Å; E59-G61 VanDerWaalsContact C-N 3.28Å; E59-G61 PolarHBondContact O-N 2.88Å
62Q92.3Very high93.2Very high127 Ų12766.1 Ų66.159%0.59334%0.338SS*.EExtended strand (participates in β ladder)trans-99.3125.3176.1-61.5-64.3-39.700110.4W58 E59 K60W58-Q62 WeakPolarHBondContact CA-O 3.24Å; E59-Q62 PolarHBondContact N-O 3.02Å; E59-Q62 WeakPolarHBondContact O-CB 3.13Å; E59-Q62 PolarHBondContact O-N 2.99Å; K60-Q62 VanDerWaalsContact C-N 3.26Å; K60-Q62 PolarHBondContact O-N 3.23Å
63P94.1Very high92.8Very high47 Ų4767 Ų6731%0.30535%0.348SS..EExtended strand (participates in β ladder)trans-75.9143.8177.230.5-32.5000111.6Y54 A56 V57 W58Y54-P63 HydrophobicContact CE1-CB 3.75Å; Y54-P63 HydrophobicContact CE1-CG 4.21Å; A56-P63 HydrophobicContact CB-CB 3.72Å; V57-P63 CarbonylContact O-C 3.49Å; W58-P63 HydrophobicContact CD2-CB 4.29Å; W58-P63 HydrophobicContact CE3-CB 3.96Å; W58-P63 HydrophobicContact CE3-CG 4.45Å; W58-P63 HydrophobicContact CH2-CB 3.94Å; W58-P63 HydrophobicContact CH2-CG 4.22Å; W58-P63 HydrophobicContact CZ2-CB 4.26Å; W58-P63 HydrophobicContact CZ3-CB 3.79Å; W58-P63 HydrophobicContact CZ3-CG 3.93Å
64K93.3Very high92.3Very high112 Ų11264.6 Ų64.649%0.48734%0.339SS..EExtended strand (participates in β ladder)trans-128.3141.1173.7-63.4-65.5-175.1-178.60108.8V57 G66V57-K64 PolarHBondContact N-O 2.9Å; V57-K64 WeakPolarHBondContact O-CB 3.34Å; V57-K64 PolarHBondContact O-N 3.19Å; K64-G66 VanDerWaalsContact C-N 3.34Å; K64-G66 PolarHBondContact O-N 3.33Å
65N90Very high92Very high152 Ų15268.8 Ų68.881%0.81335%0.354SS*.EExtended strand (participates in β ladder)trans51.849.5177.7-56.3-28.2000112.9
66G93Very high91.7Very high19 Ų1971 Ų7120%0.19636%0.361CS..EExtended strand (participates in β ladder)trans-72.8138.7-17600000113.7H55 K64H55-G66 CarbonylContact O-C 3.59Å; H55-G66 VanDerWaalsContact O-CA 3.3Å; H55-G66 WeakPolarHBondContact O-CA 3.46Å; K64-G66 VanDerWaalsContact C-N 3.34Å; K64-G66 PolarHBondContact O-N 3.33Å
67E95.7Very high91.5Very high39 Ų3974 Ų7418%0.18238%0.379CS..EExtended strand (participates in β ladder)trans-115.6125.4167.9-178-175.3-146.100108.5Y54 H55 I69 R75 Y76 T77Y54-E67 WeakPolarHBondContact CA-O 3.47Å; H55-E67 PolarHBondContact N-O 2.8Å; H55-E67 PolarHBondContact O-N 3.38Å; E67-I69 HydrophobicContact CG-CG1 4.42Å; E67-R75 VanDerWaalsContact CD-NH1 3.27Å; E67-R75 WeakPolarHBondContact OE1-CB 3.24Å; E67-R75 VanDerWaalsContact OE1-CD 3.24Å; E67-R75 WeakPolarHBondContact OE1-CD 3.1Å; E67-R75 WeakPolarHBondContact OE1-CG 3.37Å; E67-R75 IonicContact OE1-CZ 3.5Å; E67-R75 IonicContact OE1-NE 3.74Å; E67-R75 IonicContact OE1-NH1 2.74Å; E67-R75 PolarHBondContact OE1-NH1 3.42Å; E67-R75 IonicContact OE2-NH1 3.93Å; E67-R75 PolarHBondContact OE2-NH1 3.28Å; E67-Y76 CarbonylContact C-O 3.51Å; E67-Y76 WeakPolarHBondContact CA-O 3.44Å; E67-T77 HydrophobicContact CB-CG2 3.88Å; E67-T77 HydrophobicContact CG-CG2 3.85Å
68I95Very high91.1Very high43 Ų4379.7 Ų79.722%0.22140%0.402CS..EExtended strand (participates in β ladder)trans-94.9132.9167.5-166.3170.8000109.3K53 Y54 F70 R75 Y76K53-I68 CarbonylContact O-C 3.38Å; K53-I68 WeakPolarHBondContact O-CA 3.43Å; K53-I68 WeakPolarHBondContact O-CG1 3.39Å; Y54-I68 HydrophobicContact CD2-CB 4.16Å; I68-F70 HydrophobicContact CD1-CE1 4.18Å; I68-F70 HydrophobicContact CD1-CZ 4.39Å; I68-F70 HydrophobicContact CG2-CE2 3.87Å; I68-F70 HydrophobicContact CG2-CZ 3.92Å; I68-R75 CarbonylContact O-C 3.54Å; I68-R75 WeakPolarHBondContact O-CA 3.45Å; I68-Y76 HydrophobicContact CG2-CD1 3.77Å; I68-Y76 HydrophobicContact CG2-CG 4.16Å; I68-Y76 PolarHBondContact N-O 3.19Å; I68-Y76 PolarHBondContact O-N 3.17Å
69I93.8Very high90.6Very high36 Ų3681.6 Ų81.619%0.18543%0.426CS..EExtended strand (participates in β ladder)trans-111.7111.3173.2-51174.4000105.8S52 K53 E67 L74 R75S52-I69 CarbonylContact C-O 3.32Å; S52-I69 WeakPolarHBondContact CA-O 3.3Å; S52-I69 WeakPolarHBondContact CB-O 3.31Å; K53-I69 HydrophobicContact CB-CB 4.32Å; K53-I69 PolarHBondContact N-O 3.29Å; K53-I69 PolarHBondContact O-N 3.33Å; E67-I69 HydrophobicContact CG-CG1 4.42Å; I69-L74 CarbonylContact C-O 3.6Å; I69-L74 WeakPolarHBondContact CA-O 3.17Å; I69-R75 HydrophobicContact CG1-CG 4.26Å
70F91.2Very high90.1Very high80 Ų8078 Ų7835%0.35142%0.415SS..  trans-69.1165.2177.5-65.2-81.4000111I68 D72 G73 L74I68-F70 HydrophobicContact CD1-CE1 4.18Å; I68-F70 HydrophobicContact CD1-CZ 4.39Å; I68-F70 HydrophobicContact CG2-CE2 3.87Å; I68-F70 HydrophobicContact CG2-CZ 3.92Å; F70-D72 WeakPolarHBondContact CB-OD1 3.44Å; F70-D72 PolarHBondContact O-N 2.86Å; F70-D72 VanDerWaalsContact O-N 3.16Å; F70-G73 WeakPolarHBondContact O-CA 3.39Å; F70-G73 PolarHBondContact O-N 2.81Å; F70-L74 HydrophobicContact CB-CB 4.29Å; F70-L74 HydrophobicContact CD2-CB 3.96Å; F70-L74 HydrophobicContact CD2-CD2 4.07Å; F70-L74 HydrophobicContact CD2-CG 4.03Å; F70-L74 VanDerWaalsContact CD2-O 3.31Å; F70-L74 WeakPolarHBondContact CD2-O 3.45Å; F70-L74 HydrophobicContact CE2-CD2 4.39Å; F70-L74 PolarHBondContact N-O 2.86Å
71S89.6Confident89.4Confident79 Ų7977.5 Ų77.555%0.55242%0.415SS*.THydrogen-bonded Turntrans-63.1-19.9-177.958.10000114.4N50 S52N50-S71 WeakPolarHBondContact O-CB 3.39Å; S52-S71 PolarHBondContact OG-N 3.28Å
72D83.5Confident88.7Confident62 Ų6281.3 Ų81.333%0.33242%0.422SS..THydrogen-bonded Turntrans-90.33.217151.919.8000114.2F70 L74 K109F70-D72 WeakPolarHBondContact CB-OD1 3.44Å; F70-D72 PolarHBondContact O-N 2.86Å; F70-D72 VanDerWaalsContact O-N 3.16Å; D72-L74 WeakPolarHBondContact OD1-CB 3.45Å; D72-L74 PolarHBondContact OD1-N 2.84Å; D72-K109 WeakPolarHBondContact OD2-CE 3.49Å; D72-K109 IonicContact OD2-NZ 2.79Å; D72-K109 PolarHBondContact OD2-NZ 3.16Å
73G86.2Confident88Confident24 Ų2477.8 Ų77.825%0.24742%0.415CS..  trans88.8-3.4177.700000114.7F70 R75 Y91F70-G73 WeakPolarHBondContact O-CA 3.39Å; F70-G73 PolarHBondContact O-N 2.81Å; G73-R75 PolarHBondContact O-N 2.78Å; G73-Y91 PolarHBondContact O-OH 2.83Å
74L86.5Confident87.3Confident38 Ų3878 Ų7820%0.19941%0.413CS..  trans-58.1130.8173.4179.566000109.5I69 F70 D72 Y82 Y91I69-L74 CarbonylContact C-O 3.6Å; I69-L74 WeakPolarHBondContact CA-O 3.17Å; F70-L74 HydrophobicContact CB-CB 4.29Å; F70-L74 HydrophobicContact CD2-CB 3.96Å; F70-L74 HydrophobicContact CD2-CD2 4.07Å; F70-L74 HydrophobicContact CD2-CG 4.03Å; F70-L74 VanDerWaalsContact CD2-O 3.31Å; F70-L74 WeakPolarHBondContact CD2-O 3.45Å; F70-L74 HydrophobicContact CE2-CD2 4.39Å; F70-L74 PolarHBondContact N-O 2.86Å; D72-L74 WeakPolarHBondContact OD1-CB 3.45Å; D72-L74 PolarHBondContact OD1-N 2.84Å; L74-Y82 HydrophobicContact CD1-CD2 4.15Å; L74-Y82 HydrophobicContact CD1-CE2 4.2Å; L74-Y91 HydrophobicContact CB-CG 4.49Å; L74-Y91 HydrophobicContact CD1-CD2 3.47Å; L74-Y91 VanDerWaalsContact CD1-CD2 3.47Å; L74-Y91 HydrophobicContact CD1-CE2 4.08Å; L74-Y91 HydrophobicContact CD1-CG 3.9Å
75R90.3Very high86.9Confident147 Ų14779.8 Ų79.856%0.55542%0.423SS*.EExtended strand (participates in β ladder)trans-102.6137.8179.5-71.7167.8175-102.82.7109.6E67 I68 I69 G73E67-R75 VanDerWaalsContact CD-NH1 3.27Å; E67-R75 WeakPolarHBondContact OE1-CB 3.24Å; E67-R75 VanDerWaalsContact OE1-CD 3.24Å; E67-R75 WeakPolarHBondContact OE1-CD 3.1Å; E67-R75 WeakPolarHBondContact OE1-CG 3.37Å; E67-R75 IonicContact OE1-CZ 3.5Å; E67-R75 IonicContact OE1-NE 3.74Å; E67-R75 IonicContact OE1-NH1 2.74Å; E67-R75 PolarHBondContact OE1-NH1 3.42Å; E67-R75 IonicContact OE2-NH1 3.93Å; E67-R75 PolarHBondContact OE2-NH1 3.28Å; I68-R75 CarbonylContact O-C 3.54Å; I68-R75 WeakPolarHBondContact O-CA 3.45Å; I69-R75 HydrophobicContact CG1-CG 4.26Å; G73-R75 PolarHBondContact O-N 2.78Å
76Y90.1Very high86.6Confident108 Ų10880.9 Ų80.942%0.42442%0.421SS..EExtended strand (participates in β ladder)trans-135.7130.4172.5170.5-88.7000110.2E67 I68 A80E67-Y76 CarbonylContact C-O 3.51Å; E67-Y76 WeakPolarHBondContact CA-O 3.44Å; I68-Y76 HydrophobicContact CG2-CD1 3.77Å; I68-Y76 HydrophobicContact CG2-CG 4.16Å; I68-Y76 PolarHBondContact N-O 3.19Å; I68-Y76 PolarHBondContact O-N 3.17Å; Y76-A80 HydrophobicContact CD2-CB 3.96Å; Y76-A80 HydrophobicContact CE2-CB 4.24Å; Y76-A80 WeakPolarHBondContact CE2-O 3.47Å
77T91.7Very high86.1Confident64 Ų6482.4 Ų82.439%0.39343%0.425SS..EExtended strand (participates in β ladder)trans-117.2158.116955.80000108.5E67 G79 A80E67-T77 HydrophobicContact CB-CG2 3.88Å; E67-T77 HydrophobicContact CG-CG2 3.85Å; T77-G79 PolarHBondContact O-N 3.16Å; T77-A80 WeakPolarHBondContact O-CB 3.23Å; T77-A80 PolarHBondContact O-N 3.31Å
78E87Confident85.6Confident183 Ų18389.8 Ų89.886%0.85545%0.451SS*.THydrogen-bonded Turntrans-53.8128.6173.1-170.8174.9-168.700110.8A80E78-A80 VanDerWaalsContact C-N 3.32Å; E78-A80 PolarHBondContact O-N 2.8Å
79G85.5Confident85.2Confident54 Ų5492.1 Ų92.156%0.55746%0.457SS*.THydrogen-bonded Turntrans82.2-1.7-175.700000115.4T77 H81T77-G79 PolarHBondContact O-N 3.16Å; G79-H81 PolarHBondContact O-CD2 2.96Å; G79-H81 VanDerWaalsContact O-CD2 3.29Å
80A83.2Confident84.8Confident38 Ų3893.1 Ų93.131%0.31446%0.46SS..  trans-67.6134.2170.200000110Y76 T77 E78Y76-A80 HydrophobicContact CD2-CB 3.96Å; Y76-A80 HydrophobicContact CE2-CB 4.24Å; Y76-A80 WeakPolarHBondContact CE2-O 3.47Å; T77-A80 WeakPolarHBondContact O-CB 3.23Å; T77-A80 PolarHBondContact O-N 3.31Å; E78-A80 VanDerWaalsContact C-N 3.32Å; E78-A80 PolarHBondContact O-N 2.8Å
81H76.4Confident84.4Confident149 Ų14992.2 Ų92.269%0.6946%0.455SS*.  trans-105.8126.9173.5-60.2-84000109.2G79 D84G79-H81 PolarHBondContact O-CD2 2.96Å; G79-H81 VanDerWaalsContact O-CD2 3.29Å; H81-D84 HydrophobicContact CB-CB 3.83Å
82Y75.2Confident84.3Confident107 Ų10790.4 Ų90.442%0.4244%0.441SS..SBendtrans-106.2131.9171.3179.4-105.2000108.8L74 Y91L74-Y82 HydrophobicContact CD1-CD2 4.15Å; L74-Y82 HydrophobicContact CD1-CE2 4.2Å; Y82-Y91 PolarHBondContact OH-N 3.02Å
83A76.6Confident84.5Confident53 Ų5388.6 Ų88.644%0.43843%0.43SS..SBendtrans5649-178.200000113.6D87A83-D87 CarbonylContact C-O 3.37Å; A83-D87 WeakPolarHBondContact CA-O 3.39Å
84D79.9Confident84.5Confident50 Ų5091.1 Ų91.127%0.26744%0.437SS..  trans-80-170.2-179.772.415.2000113H81 F86 D87 R88H81-D84 HydrophobicContact CB-CB 3.83Å; D84-F86 PolarHBondContact O-N 2.93Å; D84-F86 WeakPolarHBondContact OD1-CA 3.35Å; D84-F86 WeakPolarHBondContact OD1-CB 3.49Å; D84-F86 PolarHBondContact OD1-N 3.44Å; D84-D87 PolarHBondContact N-O 2.87Å; D84-D87 VanDerWaalsContact N-O 3.09Å; D84-D87 PolarHBondContact OD1-N 3.44Å; D84-R88 WeakPolarHBondContact O-CG 3.25Å
85E84.6Confident84.5Confident150 Ų15093 Ų9370%0.70145%0.452SS*.SBendtrans-66.7-22.8179.167.3-178.692.200113.6
86F82.8Confident84.4Confident175 Ų17591 Ų9177%0.76846%0.462SS*.SBendtrans-98-35.2-175.2-59-70.7000112.6D84D84-F86 PolarHBondContact O-N 2.93Å; D84-F86 WeakPolarHBondContact OD1-CA 3.35Å; D84-F86 WeakPolarHBondContact OD1-CB 3.49Å; D84-F86 PolarHBondContact OD1-N 3.44Å
87D83.3Confident84.2Confident52 Ų5287.7 Ų87.728%0.27846%0.46SS..  trans-132.8102177.6-164.8-5.9000111.3A83 D84 R89A83-D87 CarbonylContact C-O 3.37Å; A83-D87 WeakPolarHBondContact CA-O 3.39Å; D84-D87 PolarHBondContact N-O 2.87Å; D84-D87 VanDerWaalsContact N-O 3.09Å; D84-D87 PolarHBondContact OD1-N 3.44Å; D87-R89 VanDerWaalsContact OD1-CB 3.24Å; D87-R89 WeakPolarHBondContact OD1-CB 3.43Å; D87-R89 VanDerWaalsContact OD1-CG 3.24Å; D87-R89 WeakPolarHBondContact OD1-CG 3.37Å; D87-R89 IonicContact OD1-CZ 2.94Å; D87-R89 PolarHBondContact OD1-N 3.24Å; D87-R89 VanDerWaalsContact OD1-N 3.08Å; D87-R89 IonicContact OD1-NE 3.81Å; D87-R89 PolarHBondContact OD1-NE 2.84Å; D87-R89 IonicContact OD1-NH2 3.89Å; D87-R89 IonicContact OD2-CZ 2.83Å; D87-R89 IonicContact OD2-NE 3.42Å; D87-R89 PolarHBondContact OD2-NE 3.23Å; D87-R89 IonicContact OD2-NH2 2.84Å; D87-R89 PolarHBondContact OD2-NH2 2.86Å
88R84.7Confident83.9Confident193 Ų19390.3 Ų90.373%0.72847%0.47SS*.  trans-98.710.8177.3-64.1-173.3-177.1178.62.7113.6D84D84-R88 WeakPolarHBondContact O-CG 3.25Å
89R86.6Confident83.9Confident92 Ų9285.3 Ų85.335%0.34745%0.446SS..  trans-69.5144-180-65.3178.2-61.3158.41.9110.1D87 E93 I94D87-R89 VanDerWaalsContact OD1-CB 3.24Å; D87-R89 WeakPolarHBondContact OD1-CB 3.43Å; D87-R89 VanDerWaalsContact OD1-CG 3.24Å; D87-R89 WeakPolarHBondContact OD1-CG 3.37Å; D87-R89 IonicContact OD1-CZ 2.94Å; D87-R89 PolarHBondContact OD1-N 3.24Å; D87-R89 VanDerWaalsContact OD1-N 3.08Å; D87-R89 IonicContact OD1-NE 3.81Å; D87-R89 PolarHBondContact OD1-NE 2.84Å; D87-R89 IonicContact OD1-NH2 3.89Å; D87-R89 IonicContact OD2-CZ 2.83Å; D87-R89 IonicContact OD2-NE 3.42Å; D87-R89 PolarHBondContact OD2-NE 3.23Å; D87-R89 IonicContact OD2-NH2 2.84Å; D87-R89 PolarHBondContact OD2-NH2 2.86Å; R89-E93 VanDerWaalsContact CA-OE2 3.32Å; R89-E93 WeakPolarHBondContact CA-OE2 3.36Å; R89-E93 HydrophobicContact CB-CB 4.06Å; R89-I94 HydrophobicContact CB-CG1 4.05Å
90F86.3Confident83.9Confident58 Ų5887.8 Ų87.825%0.25445%0.452SS..  trans-65.7153.3167.1-68.7-59.1000110.6T92 E93 I94 Q105 I106 D108F90-T92 PolarHBondContact O-N 3.11Å; F90-E93 HydrophobicContact CB-CG 4.17Å; F90-E93 PolarHBondContact N-OE2 2.92Å; F90-E93 WeakPolarHBondContact O-CA 3.38Å; F90-E93 WeakPolarHBondContact O-CB 3.1Å; F90-E93 PolarHBondContact O-N 2.78Å; F90-I94 PolarHBondContact O-N 2.72Å; F90-Q105 HydrophobicContact CD2-CB 4.44Å; F90-Q105 HydrophobicContact CD2-CG 3.83Å; F90-Q105 HydrophobicContact CE2-CG 4.21Å; F90-I106 WeakPolarHBondContact CZ-O 3.43Å; F90-D108 HydrophobicContact CB-CB 3.98Å; F90-D108 WeakPolarHBondContact CB-OD1 3.18Å; F90-D108 HydrophobicContact CD1-CB 3.73Å; F90-D108 HydrophobicContact CE1-CB 4.48Å; F90-D108 HydrophobicContact CG-CB 4Å
91Y82.6Confident83.9Confident60 Ų6091 Ų9124%0.23548%0.479CS..Hα-helixtrans-54.6-41.4178.1178.3-107.3000112.2G73 L74 Y82 E93 I94 C95 D108G73-Y91 PolarHBondContact O-OH 2.83Å; L74-Y91 HydrophobicContact CB-CG 4.49Å; L74-Y91 HydrophobicContact CD1-CD2 3.47Å; L74-Y91 VanDerWaalsContact CD1-CD2 3.47Å; L74-Y91 HydrophobicContact CD1-CE2 4.08Å; L74-Y91 HydrophobicContact CD1-CG 3.9Å; Y82-Y91 PolarHBondContact OH-N 3.02Å; Y91-E93 VanDerWaalsContact C-N 3.32Å; Y91-E93 PolarHBondContact O-N 3.42Å; Y91-I94 WeakPolarHBondContact O-CA 3.43Å; Y91-I94 WeakPolarHBondContact O-CB 3.04Å; Y91-I94 PolarHBondContact O-N 3.04Å; Y91-I94 VanDerWaalsContact O-N 3.09Å; Y91-C95 PolarHBondContact O-N 3.09Å; Y91-C95 PolarHBondContact O-SG 3.4Å; Y91-D108 PolarHBondContact N-OD1 3.12Å; Y91-D108 VanDerWaalsContact N-OD1 3.12Å
92T86.5Confident84.1Confident41 Ų4187.6 Ų87.625%0.25248%0.484SS..Hα-helixtrans-62.2-33.5174.146.80000113.9F90 C95 S96 Q105 D108F90-T92 PolarHBondContact O-N 3.11Å; T92-C95 PolarHBondContact O-N 2.94Å; T92-S96 WeakPolarHBondContact O-CA 3.22Å; T92-S96 VanDerWaalsContact O-CB 3.23Å; T92-S96 WeakPolarHBondContact O-CB 3.46Å; T92-S96 PolarHBondContact O-N 2.89Å; T92-S96 PolarHBondContact O-OG 3.28Å; T92-Q105 PolarHBondContact OG1-NE2 2.87Å; T92-D108 WeakPolarHBondContact CB-OD1 3.35Å; T92-D108 VanDerWaalsContact CG2-O 3.25Å; T92-D108 WeakPolarHBondContact CG2-O 3.26Å; T92-D108 WeakPolarHBondContact CG2-OD1 3.42Å; T92-D108 PolarHBondContact N-OD1 2.76Å; T92-D108 PolarHBondContact OG1-O 2.77Å; T92-D108 PolarHBondContact OG1-OD1 3.22Å
93E88.8Confident84.1Confident24 Ų2491.9 Ų91.911%0.11250%0.499CS..Hα-helixtrans-71.7-30.7172.7-66.7-179.9126.300111.8R89 F90 Y91 G97 Q105R89-E93 VanDerWaalsContact CA-OE2 3.32Å; R89-E93 WeakPolarHBondContact CA-OE2 3.36Å; R89-E93 HydrophobicContact CB-CB 4.06Å; F90-E93 HydrophobicContact CB-CG 4.17Å; F90-E93 PolarHBondContact N-OE2 2.92Å; F90-E93 WeakPolarHBondContact O-CA 3.38Å; F90-E93 WeakPolarHBondContact O-CB 3.1Å; F90-E93 PolarHBondContact O-N 2.78Å; Y91-E93 VanDerWaalsContact C-N 3.32Å; Y91-E93 PolarHBondContact O-N 3.42Å; E93-G97 CarbonylContact O-C 3.38Å; E93-G97 VanDerWaalsContact O-C 3.32Å; E93-G97 WeakPolarHBondContact O-CA 3.38Å; E93-G97 PolarHBondContact O-N 2.48Å; E93-Q105 VanDerWaalsContact CG-OE1 3.23Å
94I85.8Confident84.2Confident78 Ų7893.9 Ų93.940%0.451%0.51SS..Hα-helixtrans-67.4-45.4171.8-61.6172.7000110R89 F90 Y91R89-I94 HydrophobicContact CB-CG1 4.05Å; F90-I94 PolarHBondContact O-N 2.72Å; Y91-I94 WeakPolarHBondContact O-CA 3.43Å; Y91-I94 WeakPolarHBondContact O-CB 3.04Å; Y91-I94 PolarHBondContact O-N 3.04Å; Y91-I94 VanDerWaalsContact O-N 3.09Å
95C85.8Confident84.4Confident76 Ų7692.6 Ų92.651%0.51450%0.502SS..Hα-helixtrans-76.7-37.3-177.2-66.70000114.1Y91 T92Y91-C95 PolarHBondContact O-N 3.09Å; Y91-C95 PolarHBondContact O-SG 3.4Å; T92-C95 PolarHBondContact O-N 2.94Å
96S88.2Confident84.3Confident107 Ų10790.7 Ų90.775%0.74850%0.496SS*.Hα-helixtrans-113.2-4.7-170.7-49.40000113.8T92T92-S96 WeakPolarHBondContact O-CA 3.22Å; T92-S96 VanDerWaalsContact O-CB 3.23Å; T92-S96 WeakPolarHBondContact O-CB 3.46Å; T92-S96 PolarHBondContact O-N 2.89Å; T92-S96 PolarHBondContact O-OG 3.28Å
97G86.4Confident84.3Confident38 Ų3884.4 Ų84.439%0.39247%0.472SS..  trans84.6167.4-174.600000113.6E93E93-G97 CarbonylContact O-C 3.38Å; E93-G97 VanDerWaalsContact O-C 3.32Å; E93-G97 WeakPolarHBondContact O-CA 3.38Å; E93-G97 PolarHBondContact O-N 2.48Å
98I86.4Confident84.2Confident119 Ų11983.3 Ų83.361%0.6147%0.466SS*.PPolyproline II helixtrans-80.1135.7-180-57172.9000109.5
99K85.7Confident84Confident78 Ų7879.9 Ų79.934%0.33946%0.456SS..PPolyproline II helixtrans-65.2151.1176.2-70-173.6175.5-169.70112.7R103 Q105 E110K99-R103 WeakPolarHBondContact CB-O 3.46Å; K99-R103 VanDerWaalsContact CD-O 3.22Å; K99-R103 WeakPolarHBondContact CD-O 3.24Å; K99-Q105 HydrophobicContact CD-CB 4.46Å; K99-E110 WeakPolarHBondContact CE-OE2 3.02Å; K99-E110 IonicContact NZ-OE1 2.83Å; K99-E110 PolarHBondContact NZ-OE1 2.91Å; K99-E110 IonicContact NZ-OE2 3.2Å; K99-E110 PolarHBondContact NZ-OE2 3.49Å
100P85.4Confident83.7Confident105 Ų10579.7 Ų79.768%0.68246%0.459SS*.PPolyproline II helixtrans-61.3156.4173.227.5-35.1000111.6R103P100-R103 PolarHBondContact O-N 2.86Å
101A83Confident83.6Confident106 Ų10682.9 Ų82.988%0.87649%0.486SS*.THydrogen-bonded Turntrans-52.4143.5176.600000112
102G81.1Confident83.5Confident77 Ų7784.7 Ų84.779%0.79449%0.492SS*.THydrogen-bonded Turntrans94-11.1-179.600000115.2
103R76.1Confident83.5Confident197 Ų19785.9 Ų85.974%0.74350%0.499SS*.SBendtrans-132.560.2169.5-68.9-173.5177.3-179.3-0.2110.7K99 P100 Q105K99-R103 WeakPolarHBondContact CB-O 3.46Å; K99-R103 VanDerWaalsContact CD-O 3.22Å; K99-R103 WeakPolarHBondContact CD-O 3.24Å; P100-R103 PolarHBondContact O-N 2.86Å; R103-Q105 PolarHBondContact O-N 2.87Å
104S78.7Confident83.5Confident95 Ų9593.1 Ų93.166%0.66453%0.533SS*.  trans-60130.5176.9-60.10000110.3
105Q83.4Confident83.9Confident23 Ų2390.2 Ų90.211%0.10752%0.518CS..  trans-72.8128.3171.1-174.9168.1-8.900108.5F90 T92 E93 K99 R103 V107 D108 E110F90-Q105 HydrophobicContact CD2-CB 4.44Å; F90-Q105 HydrophobicContact CD2-CG 3.83Å; F90-Q105 HydrophobicContact CE2-CG 4.21Å; T92-Q105 PolarHBondContact OG1-NE2 2.87Å; E93-Q105 VanDerWaalsContact CG-OE1 3.23Å; K99-Q105 HydrophobicContact CD-CB 4.46Å; R103-Q105 PolarHBondContact O-N 2.87Å; Q105-V107 WeakPolarHBondContact CG-O 3.39Å; Q105-V107 PolarHBondContact NE2-O 2.83Å; Q105-D108 PolarHBondContact NE2-O 2.72Å; Q105-E110 HydrophobicContact CG-CG 4.33Å
106I82.3Confident84.2Confident111 Ų11189.5 Ų89.557%0.56951%0.512SS*.  trans-112.3-14.7-176.8-54.5163.2000110.8F90F90-I106 WeakPolarHBondContact CZ-O 3.43Å
107V83.7Confident84.5Confident43 Ų4392 Ų9226%0.26152%0.517SS..SBendtrans-139148.1178-70.50000108.7Q105 K109 E110 R112Q105-V107 WeakPolarHBondContact CG-O 3.39Å; Q105-V107 PolarHBondContact NE2-O 2.83Å; V107-K109 VanDerWaalsContact C-N 3.33Å; V107-K109 WeakPolarHBondContact CG2-O 3.16Å; V107-K109 PolarHBondContact O-N 3.41Å; V107-E110 HydrophobicContact CG2-CG 4.19Å; V107-R112 HydrophobicContact CG1-CG 4.17Å; V107-R112 HydrophobicContact CG2-CB 3.96Å; V107-R112 HydrophobicContact CG2-CG 4.02Å
108D81.1Confident84.8Confident29 Ų2991.8 Ų91.816%0.15552%0.515CS..SBendtrans-60.9-40.5179.2179.658.7000112.4F90 Y91 T92 Q105F90-D108 HydrophobicContact CB-CB 3.98Å; F90-D108 WeakPolarHBondContact CB-OD1 3.18Å; F90-D108 HydrophobicContact CD1-CB 3.73Å; F90-D108 HydrophobicContact CE1-CB 4.48Å; F90-D108 HydrophobicContact CG-CB 4Å; Y91-D108 PolarHBondContact N-OD1 3.12Å; Y91-D108 VanDerWaalsContact N-OD1 3.12Å; T92-D108 WeakPolarHBondContact CB-OD1 3.35Å; T92-D108 VanDerWaalsContact CG2-O 3.25Å; T92-D108 WeakPolarHBondContact CG2-O 3.26Å; T92-D108 WeakPolarHBondContact CG2-OD1 3.42Å; T92-D108 PolarHBondContact N-OD1 2.76Å; T92-D108 PolarHBondContact OG1-O 2.77Å; T92-D108 PolarHBondContact OG1-OD1 3.22Å; Q105-D108 PolarHBondContact NE2-O 2.72Å
109K80.8Confident85.3Confident121 Ų12186.6 Ų86.653%0.52649%0.489SS..SBendtrans-100.6120.5178.1-64.4-179.9-175167.10111D72 V107D72-K109 WeakPolarHBondContact OD2-CE 3.49Å; D72-K109 IonicContact OD2-NZ 2.79Å; D72-K109 PolarHBondContact OD2-NZ 3.16Å; V107-K109 VanDerWaalsContact C-N 3.33Å; V107-K109 WeakPolarHBondContact CG2-O 3.16Å; V107-K109 PolarHBondContact O-N 3.41Å
110E79.8Confident85.8Confident88 Ų8883.7 Ų83.741%0.41148%0.477SS..SBendtrans-115.7145.4174.3-71.2172.6131.200111.8K99 Q105 V107K99-E110 WeakPolarHBondContact CE-OE2 3.02Å; K99-E110 IonicContact NZ-OE1 2.83Å; K99-E110 PolarHBondContact NZ-OE1 2.91Å; K99-E110 IonicContact NZ-OE2 3.2Å; K99-E110 PolarHBondContact NZ-OE2 3.49Å; Q105-E110 HydrophobicContact CG-CG 4.33Å; V107-E110 HydrophobicContact CG2-CG 4.19Å
111P83.4Confident86.2Confident124 Ų12479.8 Ų79.881%0.80545%0.45SS*.SBendcis-69.3150.41.730.8-35.6000111.7T113P111-T113 PolarHBondContact O-N 3.29Å
112R82.1Confident86.7Confident99 Ų9975.9 Ų75.937%0.37442%0.416SS..PPolyproline II helixtrans-57.7135.9177.1-169.4-172.7-59.7-165.14.2109.3V107 Q114V107-R112 HydrophobicContact CG1-CG 4.17Å; V107-R112 HydrophobicContact CG2-CB 3.96Å; V107-R112 HydrophobicContact CG2-CG 4.02Å; R112-Q114 PolarHBondContact O-N 3.16Å; R112-Q114 VanDerWaalsContact O-N 3.15Å
113T85.8Confident87.1Confident66 Ų6675.1 Ų75.141%0.40541%0.407SS..PPolyproline II helixtrans-53.3121.2174.2-48.70000110.1P111 I115 F126 Y137 R158P111-T113 PolarHBondContact O-N 3.29Å; T113-I115 PolarHBondContact O-N 3.39Å; T113-F126 HydrophobicContact CG2-CE1 4.03Å; T113-F126 HydrophobicContact CG2-CZ 3.63Å; T113-Y137 HydrophobicContact CG2-CD1 4.08Å; T113-Y137 HydrophobicContact CG2-CE1 4.26Å; T113-R158 PolarHBondContact O-NH1 3.15Å; T113-R158 VanDerWaalsContact O-NH1 3.16Å; T113-R158 PolarHBondContact O-NH2 2.84Å
114Q89.3Confident87.9Confident176 Ų17668.8 Ų68.882%0.82239%0.388SS*.PPolyproline II helixtrans-73.9123.9174.7-66.9-173.6600108.4R112 F126R112-Q114 PolarHBondContact O-N 3.16Å; R112-Q114 VanDerWaalsContact O-N 3.15Å; Q114-F126 WeakPolarHBondContact O-CZ 3.45Å
115I92.8Very high88.6Confident17 Ų1764.3 Ų64.39%0.08736%0.357CS..PPolyproline II helixtrans-86.9132178.1-54171.1000107.2T113 C119 D121 F126 R158 A160T113-I115 PolarHBondContact O-N 3.39Å; I115-C119 HydrophobicContact CG2-CB 3.92Å; I115-C119 WeakPolarHBondContact CG2-O 3.32Å; I115-D121 HydrophobicContact CD1-CB 3.69Å; I115-D121 HydrophobicContact CG1-CB 4Å; I115-F126 HydrophobicContact CB-CE1 4.29Å; I115-F126 HydrophobicContact CG1-CE1 4.18Å; I115-F126 HydrophobicContact CG2-CD1 3.99Å; I115-F126 HydrophobicContact CG2-CE1 4.24Å; I115-R158 HydrophobicContact CD1-CB 4.13Å; I115-R158 HydrophobicContact CD1-CG 3.7Å; I115-A160 HydrophobicContact CB-CB 3.85Å; I115-A160 HydrophobicContact CG2-CB 3.88Å
116P94.1Very high89.2Confident60 Ų6064.2 Ų64.239%0.3936%0.356SS..PPolyproline II helixtrans-56.1145.5173.4-2433.3000112.1G118 C119 F126 A160P116-G118 PolarHBondContact O-N 3.48Å; P116-C119 HydrophobicContact CB-CB 4.21Å; P116-C119 VanDerWaalsContact O-CB 3.27Å; P116-C119 WeakPolarHBondContact O-CB 3.33Å; P116-C119 PolarHBondContact O-N 2.72Å; P116-F126 HydrophobicContact CG-CD2 3.84Å; P116-F126 HydrophobicContact CG-CE2 4.08Å; P116-F126 HydrophobicContact CG-CG 4.07Å; P116-A160 VanDerWaalsContact O-CB 3.25Å; P116-A160 WeakPolarHBondContact O-CB 3.45Å
117D93.3Very high90Very high159 Ų15959.1 Ų59.185%0.8533%0.33SS*.THydrogen-bonded Turntrans-55.1132-179.5-69.7-20.6000111.6C119D117-C119 PolarHBondContact O-N 3.22Å
118G93.7Very high90.6Very high34 Ų3459.2 Ų59.235%0.35133%0.329SS..THydrogen-bonded Turntrans79-2.9-177.300000115.1P116 P129P116-G118 PolarHBondContact O-N 3.48Å; G118-P129 WeakPolarHBondContact O-CD 3.04Å
119C95.8Very high91.2Very high10 Ų1060 Ų607%0.06834%0.336CS..  trans-99.9168.2-179.8-63.30000113.3I115 P116 D117 F126 Y127 A160I115-C119 HydrophobicContact CG2-CB 3.92Å; I115-C119 WeakPolarHBondContact CG2-O 3.32Å; P116-C119 HydrophobicContact CB-CB 4.21Å; P116-C119 VanDerWaalsContact O-CB 3.27Å; P116-C119 WeakPolarHBondContact O-CB 3.33Å; P116-C119 PolarHBondContact O-N 2.72Å; D117-C119 PolarHBondContact O-N 3.22Å; C119-F126 HydrophobicContact CB-CB 4.43Å; C119-Y127 CarbonylContact C-O 3.56Å; C119-Y127 WeakPolarHBondContact CA-O 3.32Å; C119-Y127 VanDerWaalsContact CB-O 3.3Å; C119-Y127 WeakPolarHBondContact CB-O 3.24Å; C119-A160 PolarHBondContact O-N 2.69Å; C119-A160 VanDerWaalsContact O-N 3.15Å
120Y96.3Very high91.9Very high17 Ų1762 Ų627%0.06735%0.351CS..EExtended strand (participates in β ladder)trans-121.6149.4175.9-64.4-106.7000109.9F126 Y127 P129 V153 V154 C157 R158 K159 W161Y120-F126 CarbonylContact O-C 3.54Å; Y120-F126 VanDerWaalsContact O-CA 3.27Å; Y120-F126 WeakPolarHBondContact O-CA 3.36Å; Y120-Y127 HydrophobicContact CD2-CD1 4.22Å; Y120-Y127 PolarHBondContact N-O 2.86Å; Y120-Y127 PolarHBondContact O-N 3.31Å; Y120-P129 HydrophobicContact CD2-CG 4.43Å; Y120-P129 HydrophobicContact CE2-CG 4.02Å; Y120-V153 VanDerWaalsContact CB-CG1 3.49Å; Y120-V153 HydrophobicContact CD1-CG1 4.33Å; Y120-V153 HydrophobicContact CG-CG1 3.94Å; Y120-V154 HydrophobicContact CE2-CG2 4.34Å; Y120-C157 HydrophobicContact CD1-CB 4.3Å; Y120-R158 CarbonylContact C-O 3.53Å; Y120-R158 VanDerWaalsContact CA-O 3.31Å; Y120-R158 WeakPolarHBondContact CA-O 3.43Å; Y120-K159 HydrophobicContact CD1-CB 3.72Å; Y120-K159 HydrophobicContact CE1-CB 3.63Å; Y120-K159 HydrophobicContact CE1-CD 4.19Å; Y120-K159 HydrophobicContact CG-CB 4.34Å; Y120-W161 HydrophobicContact CE1-CH2 4.45Å; Y120-W161 AromaticContact CE2-CH2 3.7Å; Y120-W161 HydrophobicContact CE2-CH2 3.7Å; Y120-W161 HydrophobicContact CE2-CZ3 4.33Å; Y120-W161 AromaticContact CZ-CH2 3.58Å; Y120-W161 WeakPolarHBondContact OH-CH2 3.47Å; Y120-W161 WeakPolarHBondContact OH-CZ2 3.25Å
121D94.5Very high92.6Very high23 Ų2362 Ų6212%0.12336%0.357CS..EExtended strand (participates in β ladder)trans-95.6111176.1-173.2-8000109.7I115 G123 Y137 C157 R158I115-D121 HydrophobicContact CD1-CB 3.69Å; I115-D121 HydrophobicContact CG1-CB 4Å; D121-G123 VanDerWaalsContact C-N 3.28Å; D121-G123 PolarHBondContact OD1-N 2.97Å; D121-G123 VanDerWaalsContact OD1-N 3.11Å; D121-Y137 PolarHBondContact OD1-OH 2.96Å; D121-C157 VanDerWaalsContact O-CB 3.29Å; D121-C157 WeakPolarHBondContact O-CB 3.27Å; D121-C157 PolarHBondContact O-SG 2.75Å; D121-R158 HydrophobicContact CB-CB 4.43Å; D121-R158 PolarHBondContact N-O 3.4Å; D121-R158 IonicContact OD2-CZ 2.48Å; D121-R158 IonicContact OD2-NE 3.29Å; D121-R158 IonicContact OD2-NH2 2.86Å; D121-R158 PolarHBondContact OD2-NH2 2.9Å
122T93.5Very high93.1Very high25 Ų2557 Ų5715%0.15333%0.328CS..  trans-84.7-2.3-17854.80000112.9D124 G125 V153T122-D124 WeakPolarHBondContact CB-OD1 3.33Å; T122-D124 PolarHBondContact O-N 3.17Å; T122-D124 PolarHBondContact OG1-OD1 3.33Å; T122-G125 PolarHBondContact N-O 3.43Å; T122-G125 PolarHBondContact OG1-N 3.26Å; T122-G125 PolarHBondContact OG1-O 2.92Å; T122-V153 HydrophobicContact CG2-CG1 4Å; T122-V153 HydrophobicContact CG2-CG2 3.75Å
123G89.6Confident93.9Very high60 Ų6053.9 Ų53.962%0.61932%0.32SS*.SBendtrans85.8-17.8-175.700000114.2D121 Y137D121-G123 VanDerWaalsContact C-N 3.28Å; D121-G123 PolarHBondContact OD1-N 2.97Å; D121-G123 VanDerWaalsContact OD1-N 3.11Å; G123-Y137 WeakPolarHBondContact CA-OH 3.27Å; G123-Y137 PolarHBondContact O-OH 2.89Å
124D91.1Very high94.4Very high65 Ų6550.7 Ų50.735%0.34830%0.3SS..SBendtrans-118-2.3170.366.4-24.1000113.1T122 L142 R143T122-D124 WeakPolarHBondContact CB-OD1 3.33Å; T122-D124 PolarHBondContact O-N 3.17Å; T122-D124 PolarHBondContact OG1-OD1 3.33Å; D124-L142 WeakPolarHBondContact O-CD1 3.45Å; D124-R143 IonicContact OD1-NH2 2.67Å; D124-R143 PolarHBondContact OD1-NH2 3Å; D124-R143 IonicContact OD2-CZ 3.63Å; D124-R143 VanDerWaalsContact OD2-CZ 3.29Å; D124-R143 IonicContact OD2-NH1 3.65Å; D124-R143 PolarHBondContact OD2-NH1 2.68Å; D124-R143 IonicContact OD2-NH2 2.79Å; D124-R143 PolarHBondContact OD2-NH2 2.59Å
125G94.2Very high94.7Very high0 Ų044.2 Ų44.20%027%0.273CS..SBendtrans172.8-164.7-176.500000114.1T122 T135T122-G125 PolarHBondContact N-O 3.43Å; T122-G125 PolarHBondContact OG1-N 3.26Å; T122-G125 PolarHBondContact OG1-O 2.92Å; G125-T135 CarbonylContact C-O 3.56Å; G125-T135 WeakPolarHBondContact CA-O 3.34Å
126F96.8Very high94.8Very high21 Ų2144.9 Ų44.99%0.09228%0.277CS..EExtended strand (participates in β ladder)trans-110127.3174.3-56.9-55.9000111.1T113 Q114 I115 P116 C119 Y120 V134 T135 Y137T113-F126 HydrophobicContact CG2-CE1 4.03Å; T113-F126 HydrophobicContact CG2-CZ 3.63Å; Q114-F126 WeakPolarHBondContact O-CZ 3.45Å; I115-F126 HydrophobicContact CB-CE1 4.29Å; I115-F126 HydrophobicContact CG1-CE1 4.18Å; I115-F126 HydrophobicContact CG2-CD1 3.99Å; I115-F126 HydrophobicContact CG2-CE1 4.24Å; P116-F126 HydrophobicContact CG-CD2 3.84Å; P116-F126 HydrophobicContact CG-CE2 4.08Å; P116-F126 HydrophobicContact CG-CG 4.07Å; C119-F126 HydrophobicContact CB-CB 4.43Å; Y120-F126 CarbonylContact O-C 3.54Å; Y120-F126 VanDerWaalsContact O-CA 3.27Å; Y120-F126 WeakPolarHBondContact O-CA 3.36Å; F126-V134 WeakPolarHBondContact O-CA 3.25Å; F126-T135 PolarHBondContact N-O 3.46Å; F126-T135 PolarHBondContact O-N 3.11Å; F126-T135 PolarHBondContact O-OG1 2.85Å; F126-Y137 HydrophobicContact CD1-CD1 4.44Å; F126-Y137 HydrophobicContact CD1-CE1 4.33Å; F126-Y137 HydrophobicContact CD2-CD1 4.37Å; F126-Y137 AromaticContact CE1-CD1 3.93Å; F126-Y137 HydrophobicContact CE1-CD1 3.93Å; F126-Y137 AromaticContact CE1-CE1 3.92Å; F126-Y137 HydrophobicContact CE1-CE1 3.92Å; F126-Y137 AromaticContact CE2-CD1 3.86Å; F126-Y137 HydrophobicContact CE2-CD1 3.86Å; F126-Y137 AromaticContact CZ-CD1 3.63Å; F126-Y137 HydrophobicContact CZ-CD1 3.63Å; F126-Y137 HydrophobicContact CZ-CE1 4.1Å
127Y97.8Very high94.7Very high4 Ų446.6 Ų46.62%0.01628%0.276CS..EExtended strand (participates in β ladder)trans-97128.8172.4174-113.1000111.1C119 Y120 P129 V134 A145 H150 V153 V154C119-Y127 CarbonylContact C-O 3.56Å; C119-Y127 WeakPolarHBondContact CA-O 3.32Å; C119-Y127 VanDerWaalsContact CB-O 3.3Å; C119-Y127 WeakPolarHBondContact CB-O 3.24Å; Y120-Y127 HydrophobicContact CD2-CD1 4.22Å; Y120-Y127 PolarHBondContact N-O 2.86Å; Y120-Y127 PolarHBondContact O-N 3.31Å; Y127-P129 HydrophobicContact CE1-CB 3.9Å; Y127-V134 HydrophobicContact CD2-CG2 3.8Å; Y127-V134 HydrophobicContact CG-CG2 4.5Å; Y127-A145 HydrophobicContact CD2-CB 4.02Å; Y127-A145 HydrophobicContact CE2-CB 3.45Å; Y127-A145 VanDerWaalsContact CE2-CB 3.45Å; Y127-H150 AromaticContact CE1-ND1 3.8Å; Y127-H150 AromaticContact CZ-ND1 3.64Å; Y127-H150 PolarHBondContact OH-ND1 2.81Å; Y127-V153 HydrophobicContact CD1-CB 4.08Å; Y127-V153 HydrophobicContact CD1-CG1 3.4Å; Y127-V153 HydrophobicContact CE1-CG1 4.23Å; Y127-V153 HydrophobicContact CG-CG1 3.87Å; Y127-V154 HydrophobicContact CE1-CG2 4.41Å
128N96.2Very high94.7Very high46 Ų4645.9 Ų45.925%0.24627%0.272CS..EExtended strand (participates in β ladder)trans-105.9112.9172.2-175.3-25.3000110.4L130 T131 G132 V133N128-L130 PolarHBondContact O-N 3.2Å; N128-L130 VanDerWaalsContact OD1-CB 3.32Å; N128-L130 WeakPolarHBondContact OD1-CB 3.39Å; N128-L130 PolarHBondContact OD1-N 2.86Å; N128-T131 WeakPolarHBondContact CB-OG1 3.14Å; N128-T131 PolarHBondContact O-N 2.83Å; N128-T131 PolarHBondContact O-OG1 3.45Å; N128-G132 WeakPolarHBondContact O-CA 3.47Å; N128-G132 PolarHBondContact O-N 3.37Å; N128-V133 PolarHBondContact N-O 2.79Å
129P94.9Very high94.5Very high46 Ų4646.8 Ų46.830%0.29928%0.282SS..THydrogen-bonded Turntrans-67.5-20.9-178.430.3-38000113.9G118 Y120 Y127G118-P129 WeakPolarHBondContact O-CD 3.04Å; Y120-P129 HydrophobicContact CD2-CG 4.43Å; Y120-P129 HydrophobicContact CE2-CG 4.02Å; Y127-P129 HydrophobicContact CE1-CB 3.9Å
130L94.3Very high94.5Very high162 Ų16249.8 Ų49.885%0.84830%0.302SS*.THydrogen-bonded Turntrans-76.3-34178.3-62.1174.8000112.1N128N128-L130 PolarHBondContact O-N 3.2Å; N128-L130 VanDerWaalsContact OD1-CB 3.32Å; N128-L130 WeakPolarHBondContact OD1-CB 3.39Å; N128-L130 PolarHBondContact OD1-N 2.86Å
131T94.8Very high94.5Very high89 Ų8955.2 Ų55.255%0.54633%0.326SS..THydrogen-bonded Turntrans-99.8-20.8-179.7630000112.8N128 V133N128-T131 WeakPolarHBondContact CB-OG1 3.14Å; N128-T131 PolarHBondContact O-N 2.83Å; N128-T131 PolarHBondContact O-OG1 3.45Å; T131-V133 PolarHBondContact O-N 3.08Å; T131-V133 PolarHBondContact OG1-N 3.09Å
132G95Very high94.5Very high18 Ų1857.6 Ų57.619%0.18634%0.338CS..THydrogen-bonded Turntrans73.315.3-173.100000113.7N128 N144 A145N128-G132 WeakPolarHBondContact O-CA 3.47Å; N128-G132 PolarHBondContact O-N 3.37Å; G132-N144 WeakPolarHBondContact O-CA 3.36Å; G132-A145 PolarHBondContact O-N 2.78Å
133V97.2Very high94.7Very high33 Ų3360 Ų6020%0.235%0.345CS..EExtended strand (participates in β ladder)trans-104.8139.4-174.1179.90000111N128 T131 T135 F141N128-V133 PolarHBondContact N-O 2.79Å; T131-V133 PolarHBondContact O-N 3.08Å; T131-V133 PolarHBondContact OG1-N 3.09Å; V133-T135 HydrophobicContact CG1-CG2 4.19Å; V133-F141 HydrophobicContact CG1-CD2 3.62Å; V133-F141 HydrophobicContact CG1-CE2 3.88Å
134V97.1Very high95Very high0 Ų062.5 Ų62.50%034%0.344CS..EExtended strand (participates in β ladder)trans-101.7126165.5-172.80000108.9F126 Y127 L142 R143 A145F126-V134 WeakPolarHBondContact O-CA 3.25Å; Y127-V134 HydrophobicContact CD2-CG2 3.8Å; Y127-V134 HydrophobicContact CG-CG2 4.5Å; V134-L142 HydrophobicContact CG1-CB 4.44Å; V134-L142 HydrophobicContact CG1-CD1 4.14Å; V134-L142 WeakPolarHBondContact O-CB 3.45Å; V134-L142 PolarHBondContact O-N 3.32Å; V134-R143 HydrophobicContact CB-CG 3.97Å; V134-R143 HydrophobicContact CG2-CG 4.09Å; V134-R143 PolarHBondContact N-O 2.81Å; V134-R143 PolarHBondContact O-N 2.79Å; V134-A145 HydrophobicContact CG2-CB 4.48Å
135T96.7Very high95.2Very high39 Ų3960.3 Ų60.324%0.23934%0.335CS..EExtended strand (participates in β ladder)trans-112.8148.7172.353.60000110.5G125 F126 V133 C140G125-T135 CarbonylContact C-O 3.56Å; G125-T135 WeakPolarHBondContact CA-O 3.34Å; F126-T135 PolarHBondContact N-O 3.46Å; F126-T135 PolarHBondContact O-N 3.11Å; F126-T135 PolarHBondContact O-OG1 2.85Å; V133-T135 HydrophobicContact CG1-CG2 4.19Å; T135-C140 CarbonylContact C-O 3.55Å; T135-C140 WeakPolarHBondContact CA-O 3.32Å; T135-C140 WeakPolarHBondContact CB-O 3.48Å
136D94.3Very high95.2Very high32 Ų3264.9 Ų64.917%0.17136%0.359CS..  trans-63.1174.9170.981.8-9.1000111.2N138 G139 C140 L142D136-N138 PolarHBondContact O-N 2.8Å; D136-N138 VanDerWaalsContact O-N 3.11Å; D136-N138 VanDerWaalsContact OD1-C 3.24Å; D136-N138 VanDerWaalsContact OD1-CA 3.26Å; D136-N138 WeakPolarHBondContact OD1-CA 3.3Å; D136-N138 WeakPolarHBondContact OD1-CB 3.21Å; D136-N138 PolarHBondContact OD1-N 2.89Å; D136-N138 PolarHBondContact OD2-ND2 3.27Å; D136-N138 VanDerWaalsContact OD2-ND2 3.16Å; D136-G139 PolarHBondContact O-N 2.85Å; D136-G139 PolarHBondContact OD1-N 3.45Å; D136-C140 PolarHBondContact N-O 3.38Å; D136-C140 WeakPolarHBondContact OD1-CB 3.29Å; D136-C140 PolarHBondContact OD1-N 3.34Å; D136-L142 HydrophobicContact CB-CD1 3.91Å; D136-L142 HydrophobicContact CB-CD2 4.1Å; D136-L142 HydrophobicContact CB-CG 3.97Å
137Y92Very high95.2Very high96 Ų9671 Ų7138%0.37639%0.387SS..THydrogen-bonded Turntrans-66.4-10.3178.5-62.6-60000114.3T113 D121 G123 F126T113-Y137 HydrophobicContact CG2-CD1 4.08Å; T113-Y137 HydrophobicContact CG2-CE1 4.26Å; D121-Y137 PolarHBondContact OD1-OH 2.96Å; G123-Y137 WeakPolarHBondContact CA-OH 3.27Å; G123-Y137 PolarHBondContact O-OH 2.89Å; F126-Y137 HydrophobicContact CD1-CD1 4.44Å; F126-Y137 HydrophobicContact CD1-CE1 4.33Å; F126-Y137 HydrophobicContact CD2-CD1 4.37Å; F126-Y137 AromaticContact CE1-CD1 3.93Å; F126-Y137 HydrophobicContact CE1-CD1 3.93Å; F126-Y137 AromaticContact CE1-CE1 3.92Å; F126-Y137 HydrophobicContact CE1-CE1 3.92Å; F126-Y137 AromaticContact CE2-CD1 3.86Å; F126-Y137 HydrophobicContact CE2-CD1 3.86Å; F126-Y137 AromaticContact CZ-CD1 3.63Å; F126-Y137 HydrophobicContact CZ-CD1 3.63Å; F126-Y137 HydrophobicContact CZ-CE1 4.1Å
138N92.1Very high95.1Very high144 Ų14478.2 Ų78.277%0.7742%0.421SS*.THydrogen-bonded Turntrans-97.2-1.6174.3-52.5-60.4000112.8D136D136-N138 PolarHBondContact O-N 2.8Å; D136-N138 VanDerWaalsContact O-N 3.11Å; D136-N138 VanDerWaalsContact OD1-C 3.24Å; D136-N138 VanDerWaalsContact OD1-CA 3.26Å; D136-N138 WeakPolarHBondContact OD1-CA 3.3Å; D136-N138 WeakPolarHBondContact OD1-CB 3.21Å; D136-N138 PolarHBondContact OD1-N 2.89Å; D136-N138 PolarHBondContact OD2-ND2 3.27Å; D136-N138 VanDerWaalsContact OD2-ND2 3.16Å
139G91.3Very high95.1Very high53 Ų5378 Ų7855%0.54642%0.419SS..SBendtrans86.27.7-177.900000115D136D136-G139 PolarHBondContact O-N 2.85Å; D136-G139 PolarHBondContact OD1-N 3.45Å
140C94.4Very high95.1Very high73 Ų7378.8 Ų78.849%0.49342%0.419SS..  trans-75.7142.1174-64.80000110.6T135 D136 L142T135-C140 CarbonylContact C-O 3.55Å; T135-C140 WeakPolarHBondContact CA-O 3.32Å; T135-C140 WeakPolarHBondContact CB-O 3.48Å; D136-C140 PolarHBondContact N-O 3.38Å; D136-C140 WeakPolarHBondContact OD1-CB 3.29Å; D136-C140 PolarHBondContact OD1-N 3.34Å; C140-L142 PolarHBondContact O-N 3Å
141F96.2Very high95.2Very high130 Ų13074.5 Ų74.557%0.5740%0.399SS*.EExtended strand (participates in β ladder)trans-61.2131.8175.8174.3-92.9000111.8V133 N144V133-F141 HydrophobicContact CG1-CD2 3.62Å; V133-F141 HydrophobicContact CG1-CE2 3.88Å; F141-N144 WeakPolarHBondContact CE2-OD1 3.47Å
142L95Very high95.3Very high73 Ų7377.5 Ų77.538%0.38240%0.401SS..EExtended strand (participates in β ladder)trans-106.3-58.9170.9-70.2175.4000111.5D124 V134 D136 C140D124-L142 WeakPolarHBondContact O-CD1 3.45Å; V134-L142 HydrophobicContact CG1-CB 4.44Å; V134-L142 HydrophobicContact CG1-CD1 4.14Å; V134-L142 WeakPolarHBondContact O-CB 3.45Å; V134-L142 PolarHBondContact O-N 3.32Å; D136-L142 HydrophobicContact CB-CD1 3.91Å; D136-L142 HydrophobicContact CB-CD2 4.1Å; D136-L142 HydrophobicContact CB-CG 3.97Å; C140-L142 PolarHBondContact O-N 3Å
143R97.2Very high95.3Very high77 Ų7776.7 Ų76.729%0.29139%0.392SS..EExtended strand (participates in β ladder)trans-161.4166-175.960.6-179.9173.5-79.7-3.8112.3D124 V134 E149D124-R143 IonicContact OD1-NH2 2.67Å; D124-R143 PolarHBondContact OD1-NH2 3Å; D124-R143 IonicContact OD2-CZ 3.63Å; D124-R143 VanDerWaalsContact OD2-CZ 3.29Å; D124-R143 IonicContact OD2-NH1 3.65Å; D124-R143 PolarHBondContact OD2-NH1 2.68Å; D124-R143 IonicContact OD2-NH2 2.79Å; D124-R143 PolarHBondContact OD2-NH2 2.59Å; V134-R143 HydrophobicContact CB-CG 3.97Å; V134-R143 HydrophobicContact CG2-CG 4.09Å; V134-R143 PolarHBondContact N-O 2.81Å; V134-R143 PolarHBondContact O-N 2.79Å; R143-E149 IonicContact CZ-OE1 3.84Å; R143-E149 VanDerWaalsContact CZ-OE1 3.22Å; R143-E149 IonicContact NE-OE1 3.28Å; R143-E149 PolarHBondContact NE-OE1 3.36Å; R143-E149 IonicContact NE-OE2 2.89Å; R143-E149 PolarHBondContact NE-OE2 3.49Å; R143-E149 IonicContact NH2-OE1 2.72Å; R143-E149 PolarHBondContact NH2-OE1 2.86Å
144N96.7Very high95.1Very high112 Ų11277.8 Ų77.860%0.59940%0.399SS*.EExtended strand (participates in β ladder)trans-91.3131.4162-66-28.4000108.3G132 F141G132-N144 WeakPolarHBondContact O-CA 3.36Å; F141-N144 WeakPolarHBondContact CE2-OD1 3.47Å
145A95Very high94.9Very high19 Ų1981.3 Ų81.316%0.15743%0.427CS..  trans-73.9132.8174.800000109.8Y127 G132 V134 E149Y127-A145 HydrophobicContact CD2-CB 4.02Å; Y127-A145 HydrophobicContact CE2-CB 3.45Å; Y127-A145 VanDerWaalsContact CE2-CB 3.45Å; G132-A145 PolarHBondContact O-N 2.78Å; V134-A145 HydrophobicContact CG2-CB 4.48Å; A145-E149 WeakPolarHBondContact CA-OE2 3.31Å; A145-E149 HydrophobicContact CB-CB 4.12Å; A145-E149 HydrophobicContact CB-CG 4.06Å
146D95.3Very high94.8Very high95 Ų9586.7 Ų86.751%0.50845%0.448SS..  trans-76.2-178.1167.966.433.5000111E148 E149 H150D146-E148 VanDerWaalsContact C-N 3.29Å; D146-E148 PolarHBondContact O-N 3.34Å; D146-E148 WeakPolarHBondContact OD1-CA 3.09Å; D146-E148 WeakPolarHBondContact OD1-CB 3.21Å; D146-E148 PolarHBondContact OD1-N 3.37Å; D146-E149 PolarHBondContact OD1-N 2.91Å; D146-H150 VanDerWaalsContact O-CB 3.28Å; D146-H150 WeakPolarHBondContact O-CB 3.22Å; D146-H150 PolarHBondContact O-N 3.36Å
147H95Very high94.7Very high149 Ų14986.1 Ų86.169%0.6945%0.446SS*.Hα-helixtrans-65.4-33-179-172.661.6000113T151H147-T151 WeakPolarHBondContact O-CB 3.32Å; H147-T151 PolarHBondContact O-N 2.87Å; H147-T151 VanDerWaalsContact O-N 3.08Å; H147-T151 PolarHBondContact O-OG1 3.25Å
148E95.9Very high94.7Very high157 Ų15785.5 Ų85.573%0.73444%0.443SS*.Hα-helixtrans-72.6-47.9-179.7-64.3-175.3-178.600110.3D146 T151 W152D146-E148 VanDerWaalsContact C-N 3.29Å; D146-E148 PolarHBondContact O-N 3.34Å; D146-E148 WeakPolarHBondContact OD1-CA 3.09Å; D146-E148 WeakPolarHBondContact OD1-CB 3.21Å; D146-E148 PolarHBondContact OD1-N 3.37Å; E148-T151 PolarHBondContact O-N 3.15Å; E148-W152 WeakPolarHBondContact O-CB 3.19Å; E148-W152 PolarHBondContact O-N 3.48Å
149E96.3Very high94.7Very high42 Ų4281.1 Ų81.120%0.19642%0.417CS..Hα-helixtrans-61.8-45.9175.4-174.3173.1-159.400110.7R143 A145 D146 T151 W152 V153R143-E149 IonicContact CZ-OE1 3.84Å; R143-E149 VanDerWaalsContact CZ-OE1 3.22Å; R143-E149 IonicContact NE-OE1 3.28Å; R143-E149 PolarHBondContact NE-OE1 3.36Å; R143-E149 IonicContact NE-OE2 2.89Å; R143-E149 PolarHBondContact NE-OE2 3.49Å; R143-E149 IonicContact NH2-OE1 2.72Å; R143-E149 PolarHBondContact NH2-OE1 2.86Å; A145-E149 WeakPolarHBondContact CA-OE2 3.31Å; A145-E149 HydrophobicContact CB-CB 4.12Å; A145-E149 HydrophobicContact CB-CG 4.06Å; D146-E149 PolarHBondContact OD1-N 2.91Å; E149-T151 VanDerWaalsContact C-N 3.35Å; E149-T151 PolarHBondContact O-N 3.01Å; E149-W152 PolarHBondContact O-N 3.24Å; E149-V153 HydrophobicContact CG-CG2 3.98Å; E149-V153 WeakPolarHBondContact O-CB 3.35Å; E149-V153 WeakPolarHBondContact O-CG2 3.19Å; E149-V153 PolarHBondContact O-N 2.92Å
150H96.3Very high94.7Very high62 Ų6280.3 Ų80.329%0.28741%0.405SS..Hα-helixtrans-52.8-52.7174.2168.879.5000111.8Y127 D146 W152 V153 V154Y127-H150 AromaticContact CE1-ND1 3.8Å; Y127-H150 AromaticContact CZ-ND1 3.64Å; Y127-H150 PolarHBondContact OH-ND1 2.81Å; D146-H150 VanDerWaalsContact O-CB 3.28Å; D146-H150 WeakPolarHBondContact O-CB 3.22Å; D146-H150 PolarHBondContact O-N 3.36Å; H150-W152 VanDerWaalsContact C-N 3.3Å; H150-W152 PolarHBondContact O-N 3.35Å; H150-V153 PolarHBondContact O-N 3.25Å; H150-V154 WeakPolarHBondContact O-CG2 3.31Å; H150-V154 PolarHBondContact O-N 2.9Å
151T96.2Very high94.5Very high72 Ų7281.4 Ų81.444%0.44240%0.399SS..Hα-helixtrans-62.3-41.9-177.1-58.30000110.8H147 E148 E149 A155H147-T151 WeakPolarHBondContact O-CB 3.32Å; H147-T151 PolarHBondContact O-N 2.87Å; H147-T151 VanDerWaalsContact O-N 3.08Å; H147-T151 PolarHBondContact O-OG1 3.25Å; E148-T151 PolarHBondContact O-N 3.15Å; E149-T151 VanDerWaalsContact C-N 3.35Å; E149-T151 PolarHBondContact O-N 3.01Å; T151-A155 VanDerWaalsContact O-CB 3.25Å; T151-A155 WeakPolarHBondContact O-CB 3.35Å; T151-A155 PolarHBondContact O-N 3.32Å
152W95.8Very high93.9Very high152 Ų15283.1 Ų83.158%0.57641%0.414SS*.Hα-helixtrans-66.6-46.3178.4-171.994000112.1E148 E149 H150 A155 K156 C157E148-W152 WeakPolarHBondContact O-CB 3.19Å; E148-W152 PolarHBondContact O-N 3.48Å; E149-W152 PolarHBondContact O-N 3.24Å; H150-W152 VanDerWaalsContact C-N 3.3Å; H150-W152 PolarHBondContact O-N 3.35Å; W152-A155 PolarHBondContact O-N 2.72Å; W152-K156 HydrophobicContact CD2-CB 4.2Å; W152-K156 HydrophobicContact CD2-CG 4.31Å; W152-K156 HydrophobicContact CE3-CB 4.49Å; W152-K156 HydrophobicContact CG-CG 4.43Å; W152-K156 HydrophobicContact CH2-CB 4.39Å; W152-K156 HydrophobicContact CZ2-CB 4.09Å; W152-K156 HydrophobicContact CZ2-CG 4.45Å; W152-K156 VanDerWaalsContact O-CB 3.31Å; W152-K156 WeakPolarHBondContact O-CB 3.36Å; W152-K156 PolarHBondContact O-N 3.41Å; W152-C157 WeakPolarHBondContact CZ3-SG 3.28Å
153V95.5Very high93.1Very high1 Ų185 Ų851%0.00642%0.421CS..Hα-helixtrans-62.4-49.6-178.5171.80000110.7Y120 T122 Y127 E149 H150 A155 K156 C157Y120-V153 VanDerWaalsContact CB-CG1 3.49Å; Y120-V153 HydrophobicContact CD1-CG1 4.33Å; Y120-V153 HydrophobicContact CG-CG1 3.94Å; T122-V153 HydrophobicContact CG2-CG1 4Å; T122-V153 HydrophobicContact CG2-CG2 3.75Å; Y127-V153 HydrophobicContact CD1-CB 4.08Å; Y127-V153 HydrophobicContact CD1-CG1 3.4Å; Y127-V153 HydrophobicContact CE1-CG1 4.23Å; Y127-V153 HydrophobicContact CG-CG1 3.87Å; E149-V153 HydrophobicContact CG-CG2 3.98Å; E149-V153 WeakPolarHBondContact O-CB 3.35Å; E149-V153 WeakPolarHBondContact O-CG2 3.19Å; E149-V153 PolarHBondContact O-N 2.92Å; H150-V153 PolarHBondContact O-N 3.25Å; V153-A155 PolarHBondContact O-N 3.38Å; V153-K156 PolarHBondContact O-N 2.79Å; V153-C157 HydrophobicContact CG1-CB 3.88Å; V153-C157 WeakPolarHBondContact O-CB 3.36Å; V153-C157 PolarHBondContact O-N 3.42Å
154V93.5Very high92.1Very high56 Ų5689.6 Ų89.634%0.33944%0.44SS..Hα-helixtrans-60.7-34179.3172.70000111.8Y120 Y127 H150Y120-V154 HydrophobicContact CE2-CG2 4.34Å; Y127-V154 HydrophobicContact CE1-CG2 4.41Å; H150-V154 WeakPolarHBondContact O-CG2 3.31Å; H150-V154 PolarHBondContact O-N 2.9Å
155A93.3Very high90.9Very high73 Ų7391 Ų9160%0.60345%0.452SS*.Hα-helixtrans-84-29.6-178.100000114.7T151 W152 V153T151-A155 VanDerWaalsContact O-CB 3.25Å; T151-A155 WeakPolarHBondContact O-CB 3.35Å; T151-A155 PolarHBondContact O-N 3.32Å; W152-A155 PolarHBondContact O-N 2.72Å; V153-A155 PolarHBondContact O-N 3.38Å
156K93.1Very high89.9Confident152 Ų15291.7 Ų91.766%0.66146%0.461SS*.Hα-helixtrans-122.9-27.2-166.4-59.7-61.4-177.4-176.50114.8W152 V153W152-K156 HydrophobicContact CD2-CB 4.2Å; W152-K156 HydrophobicContact CD2-CG 4.31Å; W152-K156 HydrophobicContact CE3-CB 4.49Å; W152-K156 HydrophobicContact CG-CG 4.43Å; W152-K156 HydrophobicContact CH2-CB 4.39Å; W152-K156 HydrophobicContact CZ2-CB 4.09Å; W152-K156 HydrophobicContact CZ2-CG 4.45Å; W152-K156 VanDerWaalsContact O-CB 3.31Å; W152-K156 WeakPolarHBondContact O-CB 3.36Å; W152-K156 PolarHBondContact O-N 3.41Å; V153-K156 PolarHBondContact O-N 2.79Å
157C92.7Very high88.8Confident20 Ų2089.8 Ų89.814%0.13546%0.458CS..SBendtrans-79.2155.7-175.1-70.50000112Y120 D121 W152 V153 K159Y120-C157 HydrophobicContact CD1-CB 4.3Å; D121-C157 VanDerWaalsContact O-CB 3.29Å; D121-C157 WeakPolarHBondContact O-CB 3.27Å; D121-C157 PolarHBondContact O-SG 2.75Å; W152-C157 WeakPolarHBondContact CZ3-SG 3.28Å; V153-C157 HydrophobicContact CG1-CB 3.88Å; V153-C157 WeakPolarHBondContact O-CB 3.36Å; V153-C157 PolarHBondContact O-N 3.42Å; C157-K159 PolarHBondContact O-N 3.41Å
158R91.1Very high87.5Confident84 Ų8488.5 Ų88.532%0.31746%0.461SS..EExtended strand (participates in β ladder)trans-65.3133.5169.9-174.8176.665.6111.8-5.6108.4T113 I115 Y120 D121T113-R158 PolarHBondContact O-NH1 3.15Å; T113-R158 VanDerWaalsContact O-NH1 3.16Å; T113-R158 PolarHBondContact O-NH2 2.84Å; I115-R158 HydrophobicContact CD1-CB 4.13Å; I115-R158 HydrophobicContact CD1-CG 3.7Å; Y120-R158 CarbonylContact C-O 3.53Å; Y120-R158 VanDerWaalsContact CA-O 3.31Å; Y120-R158 WeakPolarHBondContact CA-O 3.43Å; D121-R158 HydrophobicContact CB-CB 4.43Å; D121-R158 PolarHBondContact N-O 3.4Å; D121-R158 IonicContact OD2-CZ 2.48Å; D121-R158 IonicContact OD2-NE 3.29Å; D121-R158 IonicContact OD2-NH2 2.86Å; D121-R158 PolarHBondContact OD2-NH2 2.9Å
159K92.8Very high86.2Confident51 Ų5188.3 Ų88.322%0.22246%0.455CS..EExtended strand (participates in β ladder)trans-107.8161.9175.966.2-152.7173.3-171.40111.1Y120 C157 W161 E163Y120-K159 HydrophobicContact CD1-CB 3.72Å; Y120-K159 HydrophobicContact CE1-CB 3.63Å; Y120-K159 HydrophobicContact CE1-CD 4.19Å; Y120-K159 HydrophobicContact CG-CB 4.34Å; C157-K159 PolarHBondContact O-N 3.41Å; K159-W161 HydrophobicContact CB-CD2 4.22Å; K159-W161 HydrophobicContact CB-CE3 4.07Å; K159-W161 HydrophobicContact CB-CH2 4.08Å; K159-W161 HydrophobicContact CB-CZ2 4.23Å; K159-W161 HydrophobicContact CB-CZ3 3.98Å; K159-W161 HydrophobicContact CD-CD2 4.2Å; K159-W161 HydrophobicContact CD-CH2 4.45Å; K159-W161 HydrophobicContact CD-CZ2 3.78Å; K159-W161 HydrophobicContact CG-CD2 3.9Å; K159-W161 HydrophobicContact CG-CE3 4.26Å; K159-W161 HydrophobicContact CG-CG 4.28Å; K159-W161 HydrophobicContact CG-CZ2 4.21Å; K159-W161 WeakPolarHBondContact CG-O 3.45Å; K159-W161 PolarHBondContact O-N 3.23Å; K159-E163 WeakPolarHBondContact CE-OE1 3.36Å; K159-E163 IonicContact NZ-OE1 2.69Å; K159-E163 PolarHBondContact NZ-OE1 2.73Å; K159-E163 IonicContact NZ-OE2 3Å; K159-E163 PolarHBondContact NZ-OE2 2.67Å
160A91.8Very high85.1Confident37 Ų3790.3 Ų90.331%0.30647%0.467SS..SBendtrans-66.5-25-177.500000114.2I115 P116 C119I115-A160 HydrophobicContact CB-CB 3.85Å; I115-A160 HydrophobicContact CG2-CB 3.88Å; P116-A160 VanDerWaalsContact O-CB 3.25Å; P116-A160 WeakPolarHBondContact O-CB 3.45Å; C119-A160 PolarHBondContact O-N 2.69Å; C119-A160 VanDerWaalsContact O-N 3.15Å
161W90.8Very high84Confident96 Ų9690.6 Ų90.636%0.36448%0.48SS..SBendtrans-106.8152.8-178.263.695.9000112.4Y120 K159 E163Y120-W161 HydrophobicContact CE1-CH2 4.45Å; Y120-W161 AromaticContact CE2-CH2 3.7Å; Y120-W161 HydrophobicContact CE2-CH2 3.7Å; Y120-W161 HydrophobicContact CE2-CZ3 4.33Å; Y120-W161 AromaticContact CZ-CH2 3.58Å; Y120-W161 WeakPolarHBondContact OH-CH2 3.47Å; Y120-W161 WeakPolarHBondContact OH-CZ2 3.25Å; K159-W161 HydrophobicContact CB-CD2 4.22Å; K159-W161 HydrophobicContact CB-CE3 4.07Å; K159-W161 HydrophobicContact CB-CH2 4.08Å; K159-W161 HydrophobicContact CB-CZ2 4.23Å; K159-W161 HydrophobicContact CB-CZ3 3.98Å; K159-W161 HydrophobicContact CD-CD2 4.2Å; K159-W161 HydrophobicContact CD-CH2 4.45Å; K159-W161 HydrophobicContact CD-CZ2 3.78Å; K159-W161 HydrophobicContact CG-CD2 3.9Å; K159-W161 HydrophobicContact CG-CE3 4.26Å; K159-W161 HydrophobicContact CG-CG 4.28Å; K159-W161 HydrophobicContact CG-CZ2 4.21Å; K159-W161 WeakPolarHBondContact CG-O 3.45Å; K159-W161 PolarHBondContact O-N 3.23Å; W161-E163 PolarHBondContact NE1-OE1 3.08Å
162D83.6Confident82.9Confident166 Ų16694.3 Ų94.389%0.88849%0.493SS*.  trans-83.6143.9168.8-67.8-43.7000110.2
163E78.2Confident81.7Confident111 Ų11189.4 Ų89.452%0.51948%0.479SS..  trans-108.2143.7165.9-85.7173-162.100109.6K159 W161 V165K159-E163 WeakPolarHBondContact CE-OE1 3.36Å; K159-E163 IonicContact NZ-OE1 2.69Å; K159-E163 PolarHBondContact NZ-OE1 2.73Å; K159-E163 IonicContact NZ-OE2 3Å; K159-E163 PolarHBondContact NZ-OE2 2.67Å; W161-E163 PolarHBondContact NE1-OE1 3.08Å; E163-V165 PolarHBondContact O-N 3.21Å
164Y75.7Confident80.4Confident174 Ų17493.5 Ų93.568%0.68250%0.5SS*.  trans-68.4105.2172.2-176.2-95.7000109.3G166 A167 T168Y164-G166 VanDerWaalsContact CE1-C 3.45Å; Y164-G166 WeakPolarHBondContact CE1-O 3.15Å; Y164-A167 PolarHBondContact OH-O 3.01Å; Y164-T168 HydrophobicContact CD1-CG2 4.14Å; Y164-T168 HydrophobicContact CE1-CG2 4Å
165V71.9Confident79.3Confident141 Ų14198.8 Ų98.886%0.85552%0.519SS*.  trans-94.82.2176.9-67.10000113.2E163E163-V165 PolarHBondContact O-N 3.21Å
166G74.1Confident78.1Confident34 Ų34106 Ų10635%0.35153%0.531SS..SBendtrans-70.2161.5177.500000112.1Y164 T168Y164-G166 VanDerWaalsContact CE1-C 3.45Å; Y164-G166 WeakPolarHBondContact CE1-O 3.15Å; G166-T168 PolarHBondContact O-N 3.15Å; G166-T168 VanDerWaalsContact O-N 3.15Å
167A70.8Confident76.7Confident55 Ų55103.7 Ų103.746%0.45553%0.529SS..  trans-58.2122.8167.900000109Y164 Y169Y164-A167 PolarHBondContact OH-O 3.01Å; A167-Y169 HydrophobicContact CB-CD2 4.38Å; A167-Y169 HydrophobicContact CB-CE1 4.17Å; A167-Y169 HydrophobicContact CB-CE2 3.78Å; A167-Y169 PolarHBondContact O-N 3.32Å
168T68.8Low75.3Confident123 Ų123107.4 Ų107.476%0.75555%0.551SS**  trans-80.6103166.454.20000106.9Y164 G166Y164-T168 HydrophobicContact CD1-CG2 4.14Å; Y164-T168 HydrophobicContact CE1-CG2 4Å; G166-T168 PolarHBondContact O-N 3.15Å; G166-T168 VanDerWaalsContact O-N 3.15Å
169Y67.3Low73.7Confident152 Ų152111.9 Ų111.960%0.59657%0.573SS**  trans-79.2133.5170.8-60.7-76.7000108.5A167 T173A167-Y169 HydrophobicContact CB-CD2 4.38Å; A167-Y169 HydrophobicContact CB-CE1 4.17Å; A167-Y169 HydrophobicContact CB-CE2 3.78Å; A167-Y169 PolarHBondContact O-N 3.32Å; Y169-T173 HydrophobicContact CD1-CG2 3.66Å; Y169-T173 HydrophobicContact CG-CG2 4.26Å
170D74.7Confident72.6Confident84 Ų84115.4 Ų115.445%0.44960%0.601SS.*  trans-61.3158.3169.266.975.7000110.3E172 T173 I174D170-E172 PolarHBondContact O-N 3.41Å; D170-E172 VanDerWaalsContact O-N 3.14Å; D170-E172 VanDerWaalsContact OD1-CA 3.29Å; D170-E172 WeakPolarHBondContact OD1-CA 3.15Å; D170-E172 VanDerWaalsContact OD1-CB 3.24Å; D170-E172 WeakPolarHBondContact OD1-CB 3.27Å; D170-E172 PolarHBondContact OD1-N 3.03Å; D170-T173 PolarHBondContact O-N 3.23Å; D170-T173 VanDerWaalsContact O-N 3.12Å; D170-T173 PolarHBondContact OD1-N 3.23Å; D170-T173 PolarHBondContact OD1-OG1 3.32Å; D170-T173 PolarHBondContact OD2-OG1 3.2Å; D170-I174 PolarHBondContact O-N 2.77Å; D170-I174 VanDerWaalsContact O-N 3.13Å
171A72.7Confident71Confident69 Ų69128 Ų12857%0.5764%0.643SS**Hα-helixtrans-60.7-25.3-176.900000113.2K175A171-K175 VanDerWaalsContact O-CG 3.27Å; A171-K175 WeakPolarHBondContact O-CG 3.24Å; A171-K175 PolarHBondContact O-N 3.24Å
172E73.1Confident70Confident149 Ų149129.6 Ų129.670%0.69666%0.657SS**Hα-helixtrans-75.2-39.7176.6-57.9-170146.200111.4D170 K175 R176D170-E172 PolarHBondContact O-N 3.41Å; D170-E172 VanDerWaalsContact O-N 3.14Å; D170-E172 VanDerWaalsContact OD1-CA 3.29Å; D170-E172 WeakPolarHBondContact OD1-CA 3.15Å; D170-E172 VanDerWaalsContact OD1-CB 3.24Å; D170-E172 WeakPolarHBondContact OD1-CB 3.27Å; D170-E172 PolarHBondContact OD1-N 3.03Å; E172-K175 PolarHBondContact O-N 3.13Å; E172-R176 WeakPolarHBondContact O-CG 3.29Å; E172-R176 PolarHBondContact O-N 2.86Å
173T71Confident69.3Low49 Ų49127.7 Ų127.730%0.30164%0.644SS.*Hα-helixtrans-64.2-40176.1-63.50000111.3Y169 D170 R176 T177Y169-T173 HydrophobicContact CD1-CG2 3.66Å; Y169-T173 HydrophobicContact CG-CG2 4.26Å; D170-T173 PolarHBondContact O-N 3.23Å; D170-T173 VanDerWaalsContact O-N 3.12Å; D170-T173 PolarHBondContact OD1-N 3.23Å; D170-T173 PolarHBondContact OD1-OG1 3.32Å; D170-T173 PolarHBondContact OD2-OG1 3.2Å; T173-R176 PolarHBondContact O-N 3.24Å; T173-T177 PolarHBondContact O-N 3.14Å; T173-T177 PolarHBondContact O-OG1 2.7Å
174I67.1Low68.8Low87 Ų87128.6 Ų128.645%0.44665%0.651SS.*Hα-helixtrans-62.3-46.1172.9-63172.1000110.4D170 R176 T177 V178D170-I174 PolarHBondContact O-N 2.77Å; D170-I174 VanDerWaalsContact O-N 3.13Å; I174-R176 VanDerWaalsContact C-N 3.29Å; I174-R176 PolarHBondContact O-N 3.35Å; I174-T177 PolarHBondContact O-N 3.31Å; I174-T177 PolarHBondContact O-OG1 3.2Å; I174-V178 HydrophobicContact CG2-CG2 4.29Å; I174-V178 WeakPolarHBondContact O-CG2 3.46Å; I174-V178 PolarHBondContact O-N 2.77Å
175K69.8Low68.4Low168 Ų168125.9 Ų125.973%0.7365%0.65SS**Hα-helixtrans-61.6-33.5178.1-75.6174.7-175.6179.80113.2A171 E172A171-K175 VanDerWaalsContact O-CG 3.27Å; A171-K175 WeakPolarHBondContact O-CG 3.24Å; A171-K175 PolarHBondContact O-N 3.24Å; E172-K175 PolarHBondContact O-N 3.13Å
176R68.2Low68.2Low225 Ų225125 Ų12585%0.84964%0.637SS**Hα-helixtrans-76.3-24.4178.6-72.5178.280.5-1805.3113.7E172 T173 I174E172-R176 WeakPolarHBondContact O-CG 3.29Å; E172-R176 PolarHBondContact O-N 2.86Å; T173-R176 PolarHBondContact O-N 3.24Å; I174-R176 VanDerWaalsContact C-N 3.29Å; I174-R176 PolarHBondContact O-N 3.35Å
177T64.9Low67.8Low103 Ų103131.1 Ų131.163%0.63266%0.656SS**Hα-helixtrans-95-17.8-176.337.40000113.7T173 I174 K179T173-T177 PolarHBondContact O-N 3.14Å; T173-T177 PolarHBondContact O-OG1 2.7Å; I174-T177 PolarHBondContact O-N 3.31Å; I174-T177 PolarHBondContact O-OG1 3.2Å; T177-K179 PolarHBondContact O-N 3.12Å
178V63.8Low67.6Low98 Ų98136.5 Ų136.559%0.59467%0.67SS**  trans-74.495.9173.2-174.50000109I174I174-V178 HydrophobicContact CG2-CG2 4.29Å; I174-V178 WeakPolarHBondContact O-CG2 3.46Å; I174-V178 PolarHBondContact O-N 2.77Å
179K57.3Low67.5Low178 Ų178137.5 Ų137.577%0.77466%0.664SS**  trans-70.7132165.4-75.6-174.7177.6-178.90108.8T177 Y181T177-K179 PolarHBondContact O-N 3.12Å; K179-Y181 PolarHBondContact O-N 2.99Å
180P67.9Low67.5Low124 Ų124136.3 Ų136.381%0.80567%0.669SS**  trans-61.9133.3168.926.2-30.6000108.7
181Y59.9Low66.9Low302 Ų302141.1 Ų141.1100%1.18469%0.689SS**  trans-63.10170.3-67.8-84.6000111.2K179K179-Y181 PolarHBondContact O-N 2.99Å

Retrieved 181 of 181 residues in 209.2 ms (Link to these results)

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