A0A087XXN3_POEFO Loading...

Neurocalcin delta a

May be involved in the calcium-dependent regulation of rhodopsin phosphorylation. Binds three calcium ions.

AlphaFold DB , UniProt , Accession A0A087XXN3, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 193 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M34Very low62Low249 Ų249133 Ų133100%1.22768%0.683SS**  01260-81.4161.3156.900108
2G41Very low64Low73 Ų73125.2 Ų125.275%0.75365%0.645SS**  trans38.2100.9170.100000120.1Q4G2-Q4 PolarHBondContact O-N 3.25Å
3K38.3Very low65.9Low212 Ų212116.2 Ų116.292%0.92260%0.599SS**  trans-63104.7153.5-77.3179.6176.31790107N5K3-N5 PolarHBondContact O-N 2.95Å; K3-N5 VanDerWaalsContact O-N 3.15Å
4Q51.1Low67.6Low130 Ų130116.6 Ų116.661%0.60760%0.597SS**  trans-55.7121.3167.8-82.3179.2-28.900107.2G2 S6 P39G2-Q4 PolarHBondContact O-N 3.25Å; Q4-S6 PolarHBondContact O-N 3.34Å; Q4-S6 PolarHBondContact O-OG 3.12Å; Q4-P39 PolarHBondContact NE2-O 3.48Å
5N50.6Low69.1Low134 Ų134112.2 Ų112.272%0.71758%0.575SS**  trans-7098-173.7-148.315.5000107.6K3 K7K3-N5 PolarHBondContact O-N 2.95Å; K3-N5 VanDerWaalsContact O-N 3.15Å; N5-K7 PolarHBondContact O-N 3.16Å
6S59.6Low70.4Confident74 Ų74105.2 Ų105.252%0.51754%0.539SS..  trans-69.415.8-176-40.50000114Q4Q4-S6 PolarHBondContact O-N 3.34Å; Q4-S6 PolarHBondContact O-OG 3.12Å
7K69.7Low71.5Confident147 Ų147103 Ų10364%0.63953%0.528SS*.SBendtrans-119.9128.6-179.1-72.6-171.7176.2-172.80109.3N5N5-K7 PolarHBondContact O-N 3.16Å
8L80.1Confident72.5Confident26 Ų26105.7 Ų105.714%0.13654%0.538CS..  trans-59.7145.4170.1-72.1160.8000110V12 M13 L16 I27 Y31 F82L8-V12 HydrophobicContact CD2-CG1 4.09Å; L8-M13 HydrophobicContact CB-CE 4.2Å; L8-M13 HydrophobicContact CD1-CE 3.64Å; L8-M13 HydrophobicContact CD1-SD 4.46Å; L8-L16 HydrophobicContact CD1-CD1 4.15Å; L8-I27 HydrophobicContact CD1-CG2 3.64Å; L8-Y31 HydrophobicContact CD1-CD1 4.24Å; L8-Y31 HydrophobicContact CD1-CD2 4.32Å; L8-Y31 HydrophobicContact CD1-CG 3.93Å; L8-Y31 HydrophobicContact CD2-CD1 4.13Å; L8-Y31 HydrophobicContact CD2-CD2 3.69Å; L8-Y31 HydrophobicContact CD2-CE1 4Å; L8-Y31 HydrophobicContact CD2-CE2 3.54Å; L8-Y31 HydrophobicContact CD2-CG 3.96Å; L8-Y31 HydrophobicContact CG-CD1 3.67Å; L8-Y31 HydrophobicContact CG-CD2 4.01Å; L8-Y31 HydrophobicContact CG-CE1 3.85Å; L8-Y31 HydrophobicContact CG-CE2 4.19Å; L8-Y31 HydrophobicContact CG-CG 3.73Å; L8-F82 HydrophobicContact CD1-CD1 4.46Å; L8-F82 HydrophobicContact CD1-CE1 3.86Å; L8-F82 HydrophobicContact CD2-CD1 4.09Å; L8-F82 HydrophobicContact CD2-CE1 4.32Å
9R85.5Confident73.2Confident171 Ų171102.8 Ų102.865%0.64553%0.529SS*.  trans-62.9143.9170.1-70.3-176.8-70.8178.8-2.3108.9E11 V12 M13R9-E11 PolarHBondContact O-N 3.01Å; R9-V12 HydrophobicContact CB-CB 4.49Å; R9-V12 HydrophobicContact CB-CG2 4.13Å; R9-V12 PolarHBondContact O-N 3.33Å; R9-M13 PolarHBondContact O-N 3.46Å
10P85Confident74Confident105 Ų10598.3 Ų98.368%0.68251%0.506SS*.Hα-helixtrans-58.6-36.4-177.821-31.1000112.7V12 M13 Q14P10-V12 PolarHBondContact O-N 3.39Å; P10-M13 PolarHBondContact O-N 2.95Å; P10-Q14 PolarHBondContact O-N 3.34Å
11E87.1Confident74.6Confident142 Ų14298.3 Ų98.366%0.66451%0.507SS*.Hα-helixtrans-62.9-41.6176.1-61.2170.3107.400112.3R9 Q14 D15R9-E11 PolarHBondContact O-N 3.01Å; E11-Q14 PolarHBondContact O-N 2.72Å; E11-D15 PolarHBondContact O-N 3.15Å; E11-D15 VanDerWaalsContact O-N 3.12Å
12V86.3Confident77.2Confident39 Ų3987.1 Ų87.124%0.23645%0.452CS..Hα-helixtrans-69.5-41.4176.9179.50000110.1L8 R9 P10 Q14 D15 L16L8-V12 HydrophobicContact CD2-CG1 4.09Å; R9-V12 HydrophobicContact CB-CB 4.49Å; R9-V12 HydrophobicContact CB-CG2 4.13Å; R9-V12 PolarHBondContact O-N 3.33Å; P10-V12 PolarHBondContact O-N 3.39Å; V12-Q14 VanDerWaalsContact C-N 3.29Å; V12-Q14 PolarHBondContact O-N 3.32Å; V12-D15 PolarHBondContact O-N 3.04Å; V12-L16 HydrophobicContact CG1-CD1 4.1Å; V12-L16 HydrophobicContact CG1-CG 4.29Å; V12-L16 VanDerWaalsContact O-CG 3.24Å; V12-L16 WeakPolarHBondContact O-CG 3.47Å; V12-L16 PolarHBondContact O-N 3.31Å
13M88.6Confident79.5Confident9 Ų987.2 Ų87.24%0.04444%0.438CS..Hα-helixtrans-59.1-43.3176.4-177.16078.800111.6L8 R9 P10 L16 L17 E24 I27 Q28L8-M13 HydrophobicContact CB-CE 4.2Å; L8-M13 HydrophobicContact CD1-CE 3.64Å; L8-M13 HydrophobicContact CD1-SD 4.46Å; R9-M13 PolarHBondContact O-N 3.46Å; P10-M13 PolarHBondContact O-N 2.95Å; M13-L16 PolarHBondContact O-N 2.66Å; M13-L17 HydrophobicContact CG-CD1 4.09Å; M13-L17 VanDerWaalsContact O-CG 3.28Å; M13-L17 WeakPolarHBondContact O-CG 3.39Å; M13-L17 PolarHBondContact O-N 3.34Å; M13-L17 HydrophobicContact SD-CG 4.45Å; M13-E24 HydrophobicContact CE-CG 3.89Å; M13-E24 HydrophobicContact CG-CG 3.97Å; M13-E24 HydrophobicContact SD-CB 4.41Å; M13-E24 HydrophobicContact SD-CG 3.82Å; M13-I27 HydrophobicContact CE-CB 4.34Å; M13-I27 HydrophobicContact CE-CG2 3.99Å; M13-I27 HydrophobicContact SD-CB 3.98Å; M13-I27 HydrophobicContact SD-CD1 4.1Å; M13-I27 HydrophobicContact SD-CG2 3.73Å; M13-Q28 HydrophobicContact CE-CG 3.52Å
14Q89.6Confident82Confident121 Ų12182.4 Ų82.457%0.56542%0.419SS*.Hα-helixtrans-62.5-48.2178-173177.1-0.900111.7P10 E11 V12 L16 L17 E18P10-Q14 PolarHBondContact O-N 3.34Å; E11-Q14 PolarHBondContact O-N 2.72Å; V12-Q14 VanDerWaalsContact C-N 3.29Å; V12-Q14 PolarHBondContact O-N 3.32Å; Q14-L16 VanDerWaalsContact C-N 3.28Å; Q14-L16 PolarHBondContact O-N 2.93Å; Q14-L17 PolarHBondContact O-N 3.5Å; Q14-L17 VanDerWaalsContact O-N 3.16Å; Q14-E18 WeakPolarHBondContact O-CG 3.39Å; Q14-E18 PolarHBondContact O-N 3.07Å
15D90.3Very high83.8Confident51 Ų5182.5 Ų82.527%0.27342%0.419SS..Hα-helixtrans-56.7-41.5175.3163-97.8000112.3E11 V12 E18 S19 R83E11-D15 PolarHBondContact O-N 3.15Å; E11-D15 VanDerWaalsContact O-N 3.12Å; V12-D15 PolarHBondContact O-N 3.04Å; D15-E18 PolarHBondContact O-N 2.96Å; D15-S19 VanDerWaalsContact O-CB 3.23Å; D15-S19 WeakPolarHBondContact O-CB 3.28Å; D15-S19 PolarHBondContact O-N 3.09Å; D15-S19 PolarHBondContact O-OG 2.89Å; D15-R83 IonicContact OD1-CZ 3.38Å; D15-R83 IonicContact OD1-NE 2.81Å; D15-R83 PolarHBondContact OD1-NE 2.82Å; D15-R83 IonicContact OD1-NH2 2.71Å; D15-R83 PolarHBondContact OD1-NH2 3.4Å; D15-R83 IonicContact OD2-CZ 3.81Å; D15-R83 IonicContact OD2-NE 3.06Å; D15-R83 IonicContact OD2-NH2 2.66Å; D15-R83 PolarHBondContact OD2-NH2 2.91Å
16L89.7Confident85.6Confident0 Ų078.6 Ų78.60%040%0.396CS..Hα-helixtrans-68.4-36.4178.2-66.5179.6000112.6L8 V12 M13 Q14 E18 S19 T20 I27 F82 R83 I86L8-L16 HydrophobicContact CD1-CD1 4.15Å; V12-L16 HydrophobicContact CG1-CD1 4.1Å; V12-L16 HydrophobicContact CG1-CG 4.29Å; V12-L16 VanDerWaalsContact O-CG 3.24Å; V12-L16 WeakPolarHBondContact O-CG 3.47Å; V12-L16 PolarHBondContact O-N 3.31Å; M13-L16 PolarHBondContact O-N 2.66Å; Q14-L16 VanDerWaalsContact C-N 3.28Å; Q14-L16 PolarHBondContact O-N 2.93Å; L16-E18 VanDerWaalsContact C-N 3.31Å; L16-S19 PolarHBondContact O-N 2.91Å; L16-T20 VanDerWaalsContact O-CB 3.31Å; L16-T20 WeakPolarHBondContact O-CB 3.24Å; L16-T20 WeakPolarHBondContact O-CG2 3.23Å; L16-T20 PolarHBondContact O-N 2.97Å; L16-T20 PolarHBondContact O-OG1 2.98Å; L16-I27 HydrophobicContact CB-CD1 3.94Å; L16-I27 HydrophobicContact CB-CG2 4.4Å; L16-I27 HydrophobicContact CD1-CG2 3.72Å; L16-F82 HydrophobicContact CD1-CD1 4.1Å; L16-F82 HydrophobicContact CD1-CE1 3.76Å; L16-R83 HydrophobicContact CD2-CB 3.95Å; L16-R83 HydrophobicContact CD2-CG 3.69Å; L16-I86 HydrophobicContact CD1-CG2 4.26Å; L16-I86 HydrophobicContact CD2-CG2 3.58Å; L16-I86 HydrophobicContact CG-CG2 4.43Å
17L89.7Confident87.1Confident68 Ų6875.1 Ų75.136%0.35637%0.372SS..Hα-helixtrans-67.2-33.1174.3-73.1168.9000112.2M13 Q14 F22 E24 I27M13-L17 HydrophobicContact CG-CD1 4.09Å; M13-L17 VanDerWaalsContact O-CG 3.28Å; M13-L17 WeakPolarHBondContact O-CG 3.39Å; M13-L17 PolarHBondContact O-N 3.34Å; M13-L17 HydrophobicContact SD-CG 4.45Å; Q14-L17 PolarHBondContact O-N 3.5Å; Q14-L17 VanDerWaalsContact O-N 3.16Å; L17-F22 WeakPolarHBondContact CD2-O 3.31Å; L17-E24 HydrophobicContact CD1-CB 4.38Å; L17-E24 HydrophobicContact CD2-CB 4.28Å; L17-I27 HydrophobicContact CD2-CD1 3.76Å; L17-I27 HydrophobicContact CG-CD1 4.05Å
18E89.2Confident87.9Confident151 Ų15171 Ų7171%0.70636%0.355SS*.Hα-helixtrans-78-29.3176.1-68.5-175.490.500112.3Q14 D15 L16Q14-E18 WeakPolarHBondContact O-CG 3.39Å; Q14-E18 PolarHBondContact O-N 3.07Å; D15-E18 PolarHBondContact O-N 2.96Å; L16-E18 VanDerWaalsContact C-N 3.31Å
19S85.8Confident88.3Confident52 Ų5274.2 Ų74.236%0.36437%0.369SS..Hα-helixtrans-94.6-10-175.6-57.10000114.1D15 L16D15-S19 VanDerWaalsContact O-CB 3.23Å; D15-S19 WeakPolarHBondContact O-CB 3.28Å; D15-S19 PolarHBondContact O-N 3.09Å; D15-S19 PolarHBondContact O-OG 2.89Å; L16-S19 PolarHBondContact O-N 2.91Å
20T88.3Confident88.4Confident11 Ų1171.2 Ų71.27%0.06736%0.358CS..SBendtrans-134.8158.5-175.873.70000112.6L16 F22 I86 I87 S90L16-T20 VanDerWaalsContact O-CB 3.31Å; L16-T20 WeakPolarHBondContact O-CB 3.24Å; L16-T20 WeakPolarHBondContact O-CG2 3.23Å; L16-T20 PolarHBondContact O-N 2.97Å; L16-T20 PolarHBondContact O-OG1 2.98Å; T20-F22 PolarHBondContact O-N 2.7Å; T20-F22 PolarHBondContact OG1-N 3.33Å; T20-I86 HydrophobicContact CG2-CG2 4.31Å; T20-I87 HydrophobicContact CG2-CG1 3.91Å; T20-S90 WeakPolarHBondContact CA-OG 3.43Å
21D86.6Confident88.6Confident100 Ų10068.3 Ų68.354%0.53533%0.334SS..SBendtrans-90.828.7173.5-70.7-83.4000111.5S90 R94D21-S90 PolarHBondContact N-OG 3.06Å; D21-R94 HydrophobicContact CB-CB 4.07Å; D21-R94 WeakPolarHBondContact O-CD 3.41Å; D21-R94 PolarHBondContact O-NH1 2.86Å
22F88.1Confident88.6Confident13 Ų1366 Ų666%0.05732%0.322CS..  trans-102.3149.2177.2-71-68.5000112L17 T20 E26 I27 I86 L89 R94L17-F22 WeakPolarHBondContact CD2-O 3.31Å; T20-F22 PolarHBondContact O-N 2.7Å; T20-F22 PolarHBondContact OG1-N 3.33Å; F22-E26 HydrophobicContact CB-CB 4.28Å; F22-E26 HydrophobicContact CD1-CB 4.09Å; F22-I27 HydrophobicContact CB-CD1 4.16Å; F22-I27 HydrophobicContact CB-CG1 3.68Å; F22-I86 HydrophobicContact CD2-CD1 3.82Å; F22-I86 HydrophobicContact CD2-CG1 3.93Å; F22-I86 HydrophobicContact CE2-CD1 3.75Å; F22-I86 HydrophobicContact CE2-CG1 4.18Å; F22-I86 HydrophobicContact CZ-CD1 4.45Å; F22-L89 HydrophobicContact CE2-CG 4.41Å; F22-L89 HydrophobicContact CZ-CD2 4.19Å; F22-L89 HydrophobicContact CZ-CG 4.14Å; F22-R94 VanDerWaalsContact CD1-NH1 3.26Å
23T90.3Very high88.5Confident76 Ų7664.9 Ų64.947%0.46632%0.318SS..  trans-79.1159.7171.262.30000111.4H25 E26 I27T23-H25 PolarHBondContact O-N 3.05Å; T23-E26 PolarHBondContact N-OE2 2.8Å; T23-E26 PolarHBondContact O-N 2.81Å; T23-E26 VanDerWaalsContact OG1-CG 3.23Å; T23-E26 WeakPolarHBondContact OG1-CG 3.48Å; T23-E26 PolarHBondContact OG1-N 2.93Å; T23-E26 PolarHBondContact OG1-OE2 2.88Å; T23-I27 WeakPolarHBondContact O-CG1 3.16Å; T23-I27 PolarHBondContact O-N 2.64Å
24E90.4Very high88.4Confident110 Ų11065 Ų6551%0.51432%0.319SS..Hα-helixtrans-54.6-41.4178.4-178.3179.385.700111.7M13 L17 I27 Q28M13-E24 HydrophobicContact CE-CG 3.89Å; M13-E24 HydrophobicContact CG-CG 3.97Å; M13-E24 HydrophobicContact SD-CB 4.41Å; M13-E24 HydrophobicContact SD-CG 3.82Å; L17-E24 HydrophobicContact CD1-CB 4.38Å; L17-E24 HydrophobicContact CD2-CB 4.28Å; E24-I27 PolarHBondContact O-N 2.89Å; E24-Q28 WeakPolarHBondContact O-CG 3.19Å; E24-Q28 PolarHBondContact O-N 2.93Å
25H89.3Confident88.2Confident132 Ų13260.6 Ų60.661%0.61130%0.298SS*.Hα-helixtrans-63.1-44.5178.1-177-84.2000111.9T23 Q28 E29T23-H25 PolarHBondContact O-N 3.05Å; H25-Q28 PolarHBondContact O-N 2.95Å; H25-E29 WeakPolarHBondContact O-CG 3.44Å; H25-E29 PolarHBondContact O-N 2.96Å
26E89.3Confident87.9Confident53 Ų5367.1 Ų67.125%0.24832%0.319CS..Hα-helixtrans-63.9-43.6177.6-70.4173.2118.800111.8F22 T23 Q28 E29 W30 R94F22-E26 HydrophobicContact CB-CB 4.28Å; F22-E26 HydrophobicContact CD1-CB 4.09Å; T23-E26 PolarHBondContact N-OE2 2.8Å; T23-E26 PolarHBondContact O-N 2.81Å; T23-E26 VanDerWaalsContact OG1-CG 3.23Å; T23-E26 WeakPolarHBondContact OG1-CG 3.48Å; T23-E26 PolarHBondContact OG1-N 2.93Å; T23-E26 PolarHBondContact OG1-OE2 2.88Å; E26-Q28 VanDerWaalsContact C-N 3.29Å; E26-Q28 PolarHBondContact O-N 3.19Å; E26-E29 PolarHBondContact O-N 3.37Å; E26-W30 VanDerWaalsContact O-CD1 3.25Å; E26-W30 PolarHBondContact O-N 3.36Å; E26-R94 IonicContact OE1-CZ 3.68Å; E26-R94 IonicContact OE1-NH1 2.71Å; E26-R94 PolarHBondContact OE1-NH1 2.68Å; E26-R94 IonicContact OE1-NH2 3.34Å; E26-R94 PolarHBondContact OE1-NH2 3.31Å; E26-R94 IonicContact OE2-CZ 2.95Å; E26-R94 IonicContact OE2-NH1 2.72Å; E26-R94 PolarHBondContact OE2-NH1 3.25Å; E26-R94 IonicContact OE2-NH2 3.47Å
27I89.6Confident87.4Confident0 Ų072 Ų720%035%0.345CS..Hα-helixtrans-60.6-41.5177.1-64.5167.3000110.2L8 M13 L16 L17 F22 T23 E24 W30 Y31 F82L8-I27 HydrophobicContact CD1-CG2 3.64Å; M13-I27 HydrophobicContact CE-CB 4.34Å; M13-I27 HydrophobicContact CE-CG2 3.99Å; M13-I27 HydrophobicContact SD-CB 3.98Å; M13-I27 HydrophobicContact SD-CD1 4.1Å; M13-I27 HydrophobicContact SD-CG2 3.73Å; L16-I27 HydrophobicContact CB-CD1 3.94Å; L16-I27 HydrophobicContact CB-CG2 4.4Å; L16-I27 HydrophobicContact CD1-CG2 3.72Å; L17-I27 HydrophobicContact CD2-CD1 3.76Å; L17-I27 HydrophobicContact CG-CD1 4.05Å; F22-I27 HydrophobicContact CB-CD1 4.16Å; F22-I27 HydrophobicContact CB-CG1 3.68Å; T23-I27 WeakPolarHBondContact O-CG1 3.16Å; T23-I27 PolarHBondContact O-N 2.64Å; E24-I27 PolarHBondContact O-N 2.89Å; I27-W30 PolarHBondContact O-N 3.23Å; I27-Y31 VanDerWaalsContact O-CB 3.31Å; I27-Y31 WeakPolarHBondContact O-CB 3.44Å; I27-Y31 PolarHBondContact O-N 3.38Å; I27-F82 HydrophobicContact CG2-CE1 3.97Å; I27-F82 HydrophobicContact CG2-CZ 4.21Å
28Q88Confident87Confident61 Ų6169 Ų6929%0.28533%0.33SS..Hα-helixtrans-64.5-41.4176.1-75-162.81.500113.2M13 E24 H25 E26 Y31 K32M13-Q28 HydrophobicContact CE-CG 3.52Å; E24-Q28 WeakPolarHBondContact O-CG 3.19Å; E24-Q28 PolarHBondContact O-N 2.93Å; H25-Q28 PolarHBondContact O-N 2.95Å; E26-Q28 VanDerWaalsContact C-N 3.29Å; E26-Q28 PolarHBondContact O-N 3.19Å; Q28-Y31 PolarHBondContact O-N 3.2Å; Q28-K32 WeakPolarHBondContact O-CG 3.28Å; Q28-K32 PolarHBondContact O-N 3.41Å
29E88Confident86.7Confident93 Ų9365.5 Ų65.544%0.43532%0.321SS..Hα-helixtrans-67.3-42.4178.2-70.8-62104.600111.3H25 E26 Y31 K32 G33H25-E29 WeakPolarHBondContact O-CG 3.44Å; H25-E29 PolarHBondContact O-N 2.96Å; E26-E29 PolarHBondContact O-N 3.37Å; E29-Y31 VanDerWaalsContact C-N 3.33Å; E29-Y31 PolarHBondContact O-N 2.91Å; E29-K32 PolarHBondContact O-N 2.87Å; E29-K32 IonicContact OE1-NZ 3.59Å; E29-K32 PolarHBondContact OE1-NZ 3.48Å; E29-G33 PolarHBondContact O-N 2.98Å
30W88.3Confident86.5Confident109 Ų10966.8 Ų66.841%0.41333%0.33SS..Hα-helixtrans-60.5-42.2172-83.1114.6000112E26 I27 K32 G33 F34 F82 F85 I86 L89E26-W30 VanDerWaalsContact O-CD1 3.25Å; E26-W30 PolarHBondContact O-N 3.36Å; I27-W30 PolarHBondContact O-N 3.23Å; W30-K32 PolarHBondContact O-N 2.91Å; W30-G33 PolarHBondContact O-N 3.4Å; W30-F34 VanDerWaalsContact O-CB 3.29Å; W30-F34 WeakPolarHBondContact O-CB 3.33Å; W30-F34 PolarHBondContact O-N 3.04Å; W30-F82 HydrophobicContact CB-CE2 4.04Å; W30-F82 HydrophobicContact CB-CZ 4.08Å; W30-F85 AromaticContact CE3-CE1 3.83Å; W30-F85 HydrophobicContact CE3-CE1 3.83Å; W30-F85 HydrophobicContact CE3-CZ 4.23Å; W30-F85 HydrophobicContact CZ3-CE1 4.17Å; W30-F85 HydrophobicContact CZ3-CZ 4.09Å; W30-I86 HydrophobicContact CB-CD1 3.84Å; W30-I86 HydrophobicContact CD2-CD1 4.48Å; W30-I86 HydrophobicContact CG-CD1 3.75Å; W30-L89 HydrophobicContact CD2-CD2 3.93Å; W30-L89 HydrophobicContact CE3-CD2 4.2Å; W30-L89 HydrophobicContact CH2-CD2 3.81Å; W30-L89 HydrophobicContact CZ2-CD2 3.51Å; W30-L89 HydrophobicContact CZ3-CD2 4.14Å
31Y87.7Confident86.3Confident43 Ų4367.3 Ų67.317%0.16934%0.337CS..Hα-helixtrans-63.6-42.4178.6-174-118.7000112.5L8 I27 Q28 E29 F34 L35 F82L8-Y31 HydrophobicContact CD1-CD1 4.24Å; L8-Y31 HydrophobicContact CD1-CD2 4.32Å; L8-Y31 HydrophobicContact CD1-CG 3.93Å; L8-Y31 HydrophobicContact CD2-CD1 4.13Å; L8-Y31 HydrophobicContact CD2-CD2 3.69Å; L8-Y31 HydrophobicContact CD2-CE1 4Å; L8-Y31 HydrophobicContact CD2-CE2 3.54Å; L8-Y31 HydrophobicContact CD2-CG 3.96Å; L8-Y31 HydrophobicContact CG-CD1 3.67Å; L8-Y31 HydrophobicContact CG-CD2 4.01Å; L8-Y31 HydrophobicContact CG-CE1 3.85Å; L8-Y31 HydrophobicContact CG-CE2 4.19Å; L8-Y31 HydrophobicContact CG-CG 3.73Å; I27-Y31 VanDerWaalsContact O-CB 3.31Å; I27-Y31 WeakPolarHBondContact O-CB 3.44Å; I27-Y31 PolarHBondContact O-N 3.38Å; Q28-Y31 PolarHBondContact O-N 3.2Å; E29-Y31 VanDerWaalsContact C-N 3.33Å; E29-Y31 PolarHBondContact O-N 2.91Å; Y31-F34 PolarHBondContact O-N 2.97Å; Y31-L35 HydrophobicContact CD1-CD1 4.05Å; Y31-L35 HydrophobicContact CD2-CG 4.49Å; Y31-L35 HydrophobicContact CE1-CD1 3.52Å; Y31-L35 HydrophobicContact CE1-CG 4.34Å; Y31-L35 HydrophobicContact CE2-CD1 4.18Å; Y31-L35 HydrophobicContact CE2-CD2 4.43Å; Y31-L35 HydrophobicContact CE2-CG 4.17Å; Y31-L35 WeakPolarHBondContact O-CG 3.35Å; Y31-L35 PolarHBondContact O-N 2.77Å; Y31-F82 VanDerWaalsContact CA-CZ 3.49Å; Y31-F82 HydrophobicContact CD2-CB 4.11Å; Y31-F82 AromaticContact CD2-CD1 3.44Å; Y31-F82 HydrophobicContact CD2-CD1 3.44Å; Y31-F82 VanDerWaalsContact CD2-CD1 3.44Å; Y31-F82 AromaticContact CD2-CD2 3.83Å; Y31-F82 HydrophobicContact CD2-CD2 3.83Å; Y31-F82 AromaticContact CD2-CE1 3.73Å; Y31-F82 HydrophobicContact CD2-CE1 3.73Å; Y31-F82 HydrophobicContact CD2-CE2 4.11Å; Y31-F82 AromaticContact CD2-CG 3.48Å; Y31-F82 HydrophobicContact CD2-CG 3.48Å; Y31-F82 VanDerWaalsContact CD2-CG 3.48Å; Y31-F82 HydrophobicContact CD2-CZ 4.06Å; Y31-F82 HydrophobicContact CE2-CB 4.21Å; Y31-F82 HydrophobicContact CE2-CD1 4.07Å; Y31-F82 HydrophobicContact CE2-CG 4.06Å; Y31-F82 HydrophobicContact CG-CD1 4.32Å; Y31-F82 HydrophobicContact CG-CE1 4.17Å; Y31-F82 HydrophobicContact CG-CZ 4.3Å
32K87Confident86.3Confident94 Ų9465.4 Ų65.441%0.40933%0.327SS..Hα-helixtrans-63.5-42.9175-71.1172.9-163.7161.50111.7Q28 E29 W30 R36Q28-K32 WeakPolarHBondContact O-CG 3.28Å; Q28-K32 PolarHBondContact O-N 3.41Å; E29-K32 PolarHBondContact O-N 2.87Å; E29-K32 IonicContact OE1-NZ 3.59Å; E29-K32 PolarHBondContact OE1-NZ 3.48Å; W30-K32 PolarHBondContact O-N 2.91Å; K32-R36 WeakPolarHBondContact O-CB 3.22Å; K32-R36 PolarHBondContact O-N 2.76Å; K32-R36 VanDerWaalsContact O-N 3.08Å
33G85.7Confident86.3Confident16 Ų1665 Ų6517%0.16533%0.325CS..Hα-helixtrans-60.3-50.3174.700000111.2E29 W30 L35 R36 D37E29-G33 PolarHBondContact O-N 2.98Å; W30-G33 PolarHBondContact O-N 3.4Å; G33-L35 PolarHBondContact O-N 3.25Å; G33-R36 WeakPolarHBondContact O-CB 3.33Å; G33-R36 PolarHBondContact O-N 3.01Å; G33-D37 PolarHBondContact O-N 2.75Å
34F84.8Confident86.2Confident12 Ų1263 Ų635%0.05332%0.315CS..Hα-helixtrans-57.5-45.7179.1-170.3-89.7000112.2W30 Y31 R36 D37 C38 G41 L43 F82 F85W30-F34 VanDerWaalsContact O-CB 3.29Å; W30-F34 WeakPolarHBondContact O-CB 3.33Å; W30-F34 PolarHBondContact O-N 3.04Å; Y31-F34 PolarHBondContact O-N 2.97Å; F34-R36 VanDerWaalsContact C-N 3.31Å; F34-R36 PolarHBondContact O-N 3.14Å; F34-D37 PolarHBondContact O-N 3.27Å; F34-C38 HydrophobicContact CD1-CB 4.43Å; F34-C38 HydrophobicContact CE1-CB 4.19Å; F34-C38 HydrophobicContact CZ-CB 4.45Å; F34-C38 WeakPolarHBondContact O-CA 3.47Å; F34-C38 VanDerWaalsContact O-CB 3.3Å; F34-C38 WeakPolarHBondContact O-CB 3.26Å; F34-C38 PolarHBondContact O-N 3.48Å; F34-G41 WeakPolarHBondContact CE1-O 3.42Å; F34-L43 HydrophobicContact CE2-CB 4.17Å; F34-L43 HydrophobicContact CZ-CB 4.01Å; F34-F82 HydrophobicContact CB-CD2 3.71Å; F34-F82 HydrophobicContact CB-CE2 4.06Å; F34-F82 HydrophobicContact CD1-CB 4.12Å; F34-F82 HydrophobicContact CD1-CD2 4.03Å; F34-F82 HydrophobicContact CD2-CD2 4.17Å; F34-F82 HydrophobicContact CE1-CB 4.18Å; F34-F82 AromaticContact CG-CD2 3.71Å; F34-F82 HydrophobicContact CG-CD2 3.71Å; F34-F82 HydrophobicContact CG-CE2 4.49Å; F34-F85 HydrophobicContact CD2-CB 4.37Å; F34-F85 AromaticContact CD2-CD1 3.87Å; F34-F85 HydrophobicContact CD2-CD1 3.87Å; F34-F85 HydrophobicContact CD2-CE1 4.31Å; F34-F85 AromaticContact CD2-CG 3.99Å; F34-F85 HydrophobicContact CD2-CG 3.99Å; F34-F85 HydrophobicContact CE2-CB 3.94Å; F34-F85 HydrophobicContact CE2-CD1 4.27Å; F34-F85 HydrophobicContact CE2-CD2 4.31Å; F34-F85 AromaticContact CE2-CG 3.91Å; F34-F85 HydrophobicContact CE2-CG 3.91Å
35L85.8Confident86.1Confident27 Ų2760.2 Ų60.214%0.14130%0.302CS..Hα-helixtrans-68.7-27.1176.5-71.8-179.6000114Y31 G33 C38 P39Y31-L35 HydrophobicContact CD1-CD1 4.05Å; Y31-L35 HydrophobicContact CD2-CG 4.49Å; Y31-L35 HydrophobicContact CE1-CD1 3.52Å; Y31-L35 HydrophobicContact CE1-CG 4.34Å; Y31-L35 HydrophobicContact CE2-CD1 4.18Å; Y31-L35 HydrophobicContact CE2-CD2 4.43Å; Y31-L35 HydrophobicContact CE2-CG 4.17Å; Y31-L35 WeakPolarHBondContact O-CG 3.35Å; Y31-L35 PolarHBondContact O-N 2.77Å; G33-L35 PolarHBondContact O-N 3.25Å; L35-C38 CarbonylContact O-C 3.56Å; L35-P39 VanDerWaalsContact O-CA 3.3Å; L35-P39 WeakPolarHBondContact O-CA 3.46Å
36R84.1Confident85.9Confident188 Ų18860.7 Ų60.771%0.70931%0.305SS*.Hα-helixtrans-71.5-42.2175.9-178.9-170.164.2-155.6-7.3110.8K32 G33 F34K32-R36 WeakPolarHBondContact O-CB 3.22Å; K32-R36 PolarHBondContact O-N 2.76Å; K32-R36 VanDerWaalsContact O-N 3.08Å; G33-R36 WeakPolarHBondContact O-CB 3.33Å; G33-R36 PolarHBondContact O-N 3.01Å; F34-R36 VanDerWaalsContact C-N 3.31Å; F34-R36 PolarHBondContact O-N 3.14Å
37D79.4Confident85.7Confident102 Ų10261.1 Ų61.155%0.54531%0.307SS..Hα-helixtrans-84.1-27.3-178.1-71.3-79.2000111.8G33 F34G33-D37 PolarHBondContact O-N 2.75Å; F34-D37 PolarHBondContact O-N 3.27Å
38C82.1Confident85.5Confident5 Ų561.8 Ų61.83%0.03431%0.309CS..  trans-131.480.2178.3-58.20000110.3F34 L35 S40 G41 L43F34-C38 HydrophobicContact CD1-CB 4.43Å; F34-C38 HydrophobicContact CE1-CB 4.19Å; F34-C38 HydrophobicContact CZ-CB 4.45Å; F34-C38 WeakPolarHBondContact O-CA 3.47Å; F34-C38 VanDerWaalsContact O-CB 3.3Å; F34-C38 WeakPolarHBondContact O-CB 3.26Å; F34-C38 PolarHBondContact O-N 3.48Å; L35-C38 CarbonylContact O-C 3.56Å; C38-S40 PolarHBondContact O-N 3.39Å; C38-S40 VanDerWaalsContact O-N 3.13Å; C38-G41 PolarHBondContact O-N 3.49Å; C38-L43 WeakPolarHBondContact SG-CD1 3.23Å
39P81.5Confident85.2Confident79 Ų7961.8 Ų61.851%0.51331%0.309SS..THydrogen-bonded Turntrans-66.7-14.8-175.926.2-34.6000114.3Q4 L35 G41Q4-P39 PolarHBondContact NE2-O 3.48Å; L35-P39 VanDerWaalsContact O-CA 3.3Å; L35-P39 WeakPolarHBondContact O-CA 3.46Å; P39-G41 VanDerWaalsContact C-N 3.28Å
40S83.1Confident84.9Confident79 Ų7964.1 Ų64.155%0.55232%0.317SS*.THydrogen-bonded Turntrans-65.8-26.7168.944.80000112.9C38 N42C38-S40 PolarHBondContact O-N 3.39Å; C38-S40 VanDerWaalsContact O-N 3.13Å; S40-N42 VanDerWaalsContact C-N 3.31Å; S40-N42 PolarHBondContact OG-N 3.04Å; S40-N42 PolarHBondContact OG-O 3.46Å
41G83.1Confident84.4Confident22 Ų2262.5 Ų62.523%0.22732%0.316CS..SBendtrans84.62.8-170.800000114.4F34 C38 P39F34-G41 WeakPolarHBondContact CE1-O 3.42Å; C38-G41 PolarHBondContact O-N 3.49Å; P39-G41 VanDerWaalsContact C-N 3.28Å
42N87.1Confident83.7Confident59 Ų5962.7 Ų62.732%0.31632%0.317SS..EExtended strand (participates in β ladder)trans-139.3143.2177.9-6585.1000109.2S40 T79 I80S40-N42 VanDerWaalsContact C-N 3.31Å; S40-N42 PolarHBondContact OG-N 3.04Å; S40-N42 PolarHBondContact OG-O 3.46Å; N42-T79 PolarHBondContact ND2-OG1 2.95Å; N42-I80 WeakPolarHBondContact CA-O 3.24Å
43L87.9Confident82.8Confident4 Ų459.6 Ų59.62%0.02131%0.311CS..EExtended strand (participates in β ladder)trans-101114.6177.1-179.371.3000109.1F34 C38 E47 F48 I51 I80F34-L43 HydrophobicContact CE2-CB 4.17Å; F34-L43 HydrophobicContact CZ-CB 4.01Å; C38-L43 WeakPolarHBondContact SG-CD1 3.23Å; L43-E47 HydrophobicContact CD1-CB 3.43Å; L43-E47 VanDerWaalsContact CD1-CB 3.43Å; L43-E47 HydrophobicContact CG-CB 4.4Å; L43-F48 HydrophobicContact CD2-CB 4.13Å; L43-F48 HydrophobicContact CD2-CD2 3.64Å; L43-F48 HydrophobicContact CD2-CG 4.39Å; L43-F48 HydrophobicContact CG-CB 4.24Å; L43-I51 HydrophobicContact CD1-CD1 3.75Å; L43-I51 HydrophobicContact CD2-CD1 4.39Å; L43-I80 HydrophobicContact CB-CB 4.25Å; L43-I80 PolarHBondContact N-O 3.43Å; L43-I80 PolarHBondContact O-N 2.82Å
44S89.1Confident82.1Confident36 Ų3665.2 Ų65.225%0.25234%0.338SS..EExtended strand (participates in β ladder)trans-77160.7176.664.80000112E46 E47 F48S44-E46 PolarHBondContact O-N 3.33Å; S44-E47 WeakPolarHBondContact CB-OE2 3.05Å; S44-E47 PolarHBondContact N-OE2 3.23Å; S44-E47 PolarHBondContact O-N 2.99Å; S44-E47 VanDerWaalsContact O-N 3.1Å; S44-E47 VanDerWaalsContact OG-CD 3.31Å; S44-E47 WeakPolarHBondContact OG-CG 3.38Å; S44-E47 PolarHBondContact OG-N 3.49Å; S44-E47 PolarHBondContact OG-OE2 3.04Å; S44-F48 PolarHBondContact O-N 2.87Å
45M86.4Confident81.1Confident51 Ų5172 Ų7225%0.25137%0.368SS..Hα-helixtrans-52-40.2174178.865.982.200112.6F48 K49 E66 F69M45-F48 PolarHBondContact O-N 3.42Å; M45-K49 HydrophobicContact CG-CD 4.29Å; M45-K49 WeakPolarHBondContact O-CB 3.2Å; M45-K49 VanDerWaalsContact O-CG 3.31Å; M45-K49 WeakPolarHBondContact O-CG 3.2Å; M45-K49 PolarHBondContact O-N 3.4Å; M45-K49 HydrophobicContact SD-CG 4.44Å; M45-E66 HydrophobicContact CE-CB 4.05Å; M45-E66 HydrophobicContact CE-CG 3.73Å; M45-E66 HydrophobicContact CG-CG 4.5Å; M45-E66 HydrophobicContact SD-CB 4.28Å; M45-E66 HydrophobicContact SD-CG 3.66Å; M45-F69 HydrophobicContact CB-CD2 4.41Å; M45-F69 HydrophobicContact CB-CE1 4.49Å; M45-F69 HydrophobicContact CB-CE2 4.22Å; M45-F69 HydrophobicContact CB-CZ 4.25Å; M45-F69 HydrophobicContact CE-CB 3.66Å; M45-F69 HydrophobicContact CE-CD1 3.33Å; M45-F69 HydrophobicContact CE-CD2 4.36Å; M45-F69 HydrophobicContact CE-CE1 4.06Å; M45-F69 HydrophobicContact CE-CG 3.52Å; M45-F69 HydrophobicContact SD-CB 3.66Å; M45-F69 HydrophobicContact SD-CD1 4.05Å; M45-F69 HydrophobicContact SD-CD2 3.97Å; M45-F69 HydrophobicContact SD-CG 3.61Å
46E85.6Confident80.1Confident142 Ų14272.9 Ų72.966%0.66437%0.37SS*.Hα-helixtrans-67.8-39.1-179.9-64.7-170.286.900112.4S44 K50S44-E46 PolarHBondContact O-N 3.33Å; E46-K50 WeakPolarHBondContact O-CG 3.37Å; E46-K50 PolarHBondContact O-N 3.11Å
47E85.5Confident79Confident62 Ų6268 Ų6829%0.2936%0.363SS..Hα-helixtrans-70-42.7176.3-68.8164.5130.400110.8L43 S44 K49 K50 I51L43-E47 HydrophobicContact CD1-CB 3.43Å; L43-E47 VanDerWaalsContact CD1-CB 3.43Å; L43-E47 HydrophobicContact CG-CB 4.4Å; S44-E47 WeakPolarHBondContact CB-OE2 3.05Å; S44-E47 PolarHBondContact N-OE2 3.23Å; S44-E47 PolarHBondContact O-N 2.99Å; S44-E47 VanDerWaalsContact O-N 3.1Å; S44-E47 VanDerWaalsContact OG-CD 3.31Å; S44-E47 WeakPolarHBondContact OG-CG 3.38Å; S44-E47 PolarHBondContact OG-N 3.49Å; S44-E47 PolarHBondContact OG-OE2 3.04Å; E47-K49 PolarHBondContact O-N 3.2Å; E47-K50 WeakPolarHBondContact O-CB 3.32Å; E47-K50 PolarHBondContact O-N 2.94Å; E47-I51 WeakPolarHBondContact O-CG1 3.44Å; E47-I51 PolarHBondContact O-N 2.86Å
48F85.1Confident78Confident13 Ų1371.6 Ų71.66%0.05737%0.37CS..Hα-helixtrans-58.5-47.4175.3-172.3-92000111.3L43 S44 M45 K50 I51 Y52 A65 V68 F69 I80L43-F48 HydrophobicContact CD2-CB 4.13Å; L43-F48 HydrophobicContact CD2-CD2 3.64Å; L43-F48 HydrophobicContact CD2-CG 4.39Å; L43-F48 HydrophobicContact CG-CB 4.24Å; S44-F48 PolarHBondContact O-N 2.87Å; M45-F48 PolarHBondContact O-N 3.42Å; F48-K50 VanDerWaalsContact C-N 3.31Å; F48-K50 PolarHBondContact O-N 2.9Å; F48-I51 PolarHBondContact O-N 2.71Å; F48-Y52 HydrophobicContact CD1-CD2 4.36Å; F48-Y52 AromaticContact CE1-CD2 3.48Å; F48-Y52 HydrophobicContact CE1-CD2 3.48Å; F48-Y52 VanDerWaalsContact CE1-CD2 3.48Å; F48-Y52 HydrophobicContact CE1-CE2 4.02Å; F48-Y52 HydrophobicContact CE1-CG 4.12Å; F48-Y52 HydrophobicContact CE2-CD2 4.45Å; F48-Y52 AromaticContact CZ-CD2 3.53Å; F48-Y52 HydrophobicContact CZ-CD2 3.53Å; F48-Y52 AromaticContact CZ-CE2 3.81Å; F48-Y52 HydrophobicContact CZ-CE2 3.81Å; F48-Y52 WeakPolarHBondContact O-CB 3.36Å; F48-Y52 PolarHBondContact O-N 3.32Å; F48-A65 HydrophobicContact CD1-CB 4.14Å; F48-A65 HydrophobicContact CE1-CB 4.13Å; F48-A65 WeakPolarHBondContact CE1-O 3.46Å; F48-V68 HydrophobicContact CE1-CB 4.13Å; F48-V68 HydrophobicContact CE1-CG1 4.1Å; F48-V68 HydrophobicContact CZ-CB 4.18Å; F48-V68 HydrophobicContact CZ-CG1 3.64Å; F48-F69 HydrophobicContact CB-CD2 3.64Å; F48-F69 HydrophobicContact CB-CE2 4.11Å; F48-F69 HydrophobicContact CD1-CB 4.09Å; F48-F69 HydrophobicContact CD1-CD2 4.13Å; F48-F69 HydrophobicContact CD2-CD2 4.27Å; F48-F69 HydrophobicContact CE1-CB 4.34Å; F48-F69 AromaticContact CG-CD2 3.76Å; F48-F69 HydrophobicContact CG-CD2 3.76Å; F48-I80 HydrophobicContact CD2-CD1 3.93Å; F48-I80 HydrophobicContact CE2-CD1 4.26Å
49K82.6Confident77.1Confident61 Ų6172.5 Ų72.527%0.26538%0.381SS..Hα-helixtrans-57.3-40.4176-78.6176.2175.8-177.10112.8M45 E47 Y52 G53 S62 A65 E66M45-K49 HydrophobicContact CG-CD 4.29Å; M45-K49 WeakPolarHBondContact O-CB 3.2Å; M45-K49 VanDerWaalsContact O-CG 3.31Å; M45-K49 WeakPolarHBondContact O-CG 3.2Å; M45-K49 PolarHBondContact O-N 3.4Å; M45-K49 HydrophobicContact SD-CG 4.44Å; E47-K49 PolarHBondContact O-N 3.2Å; K49-Y52 PolarHBondContact O-N 3.47Å; K49-G53 PolarHBondContact O-N 3.5Å; K49-S62 WeakPolarHBondContact CE-O 3.44Å; K49-A65 HydrophobicContact CG-CB 4Å; K49-E66 WeakPolarHBondContact CE-OE2 3.26Å; K49-E66 VanDerWaalsContact NZ-CD 3.32Å; K49-E66 IonicContact NZ-OE2 2.89Å; K49-E66 PolarHBondContact NZ-OE2 3.16Å
50K80.6Confident76.6Confident142 Ų14272.8 Ų72.862%0.61738%0.378SS*.Hα-helixtrans-64.4-45.1176.7-72.1169.3-172.21690111.7E46 E47 F48 N54E46-K50 WeakPolarHBondContact O-CG 3.37Å; E46-K50 PolarHBondContact O-N 3.11Å; E47-K50 WeakPolarHBondContact O-CB 3.32Å; E47-K50 PolarHBondContact O-N 2.94Å; F48-K50 VanDerWaalsContact C-N 3.31Å; F48-K50 PolarHBondContact O-N 2.9Å; K50-N54 PolarHBondContact O-N 3.37Å; K50-N54 PolarHBondContact O-ND2 2.94Å
51I77.8Confident76Confident75 Ų7569.3 Ų69.339%0.38535%0.354SS..Hα-helixtrans-62-49177.1-63.9167.7000109.5L43 E47 F48 G53 N54 F55L43-I51 HydrophobicContact CD1-CD1 3.75Å; L43-I51 HydrophobicContact CD2-CD1 4.39Å; E47-I51 WeakPolarHBondContact O-CG1 3.44Å; E47-I51 PolarHBondContact O-N 2.86Å; F48-I51 PolarHBondContact O-N 2.71Å; I51-G53 PolarHBondContact O-N 2.99Å; I51-N54 WeakPolarHBondContact O-CB 3.31Å; I51-N54 PolarHBondContact O-N 3.41Å; I51-F55 HydrophobicContact CG2-CD2 4.42Å; I51-F55 HydrophobicContact CG2-CE2 3.94Å; I51-F55 VanDerWaalsContact O-CD2 3.24Å; I51-F55 WeakPolarHBondContact O-CD2 3.33Å
52Y73.2Confident75.8Confident47 Ų4770.7 Ų70.718%0.18436%0.36CS..Hα-helixtrans-63.6-39.7-178.6-137.8-91.4000112.4F48 K49 N54 F55 F56 A61 F64 A65 V68F48-Y52 HydrophobicContact CD1-CD2 4.36Å; F48-Y52 AromaticContact CE1-CD2 3.48Å; F48-Y52 HydrophobicContact CE1-CD2 3.48Å; F48-Y52 VanDerWaalsContact CE1-CD2 3.48Å; F48-Y52 HydrophobicContact CE1-CE2 4.02Å; F48-Y52 HydrophobicContact CE1-CG 4.12Å; F48-Y52 HydrophobicContact CE2-CD2 4.45Å; F48-Y52 AromaticContact CZ-CD2 3.53Å; F48-Y52 HydrophobicContact CZ-CD2 3.53Å; F48-Y52 AromaticContact CZ-CE2 3.81Å; F48-Y52 HydrophobicContact CZ-CE2 3.81Å; F48-Y52 WeakPolarHBondContact O-CB 3.36Å; F48-Y52 PolarHBondContact O-N 3.32Å; K49-Y52 PolarHBondContact O-N 3.47Å; Y52-N54 VanDerWaalsContact C-N 3.27Å; Y52-N54 PolarHBondContact O-N 2.95Å; Y52-F55 PolarHBondContact O-N 2.8Å; Y52-F55 VanDerWaalsContact O-N 3.1Å; Y52-F56 AromaticContact CD1-CD2 3.8Å; Y52-F56 HydrophobicContact CD1-CD2 3.8Å; Y52-F56 HydrophobicContact CD1-CE2 4.04Å; Y52-F56 AromaticContact CE1-CD2 3.72Å; Y52-F56 HydrophobicContact CE1-CD2 3.72Å; Y52-F56 AromaticContact CE1-CE2 3.51Å; Y52-F56 HydrophobicContact CE1-CE2 3.51Å; Y52-F56 PolarHBondContact O-N 3.29Å; Y52-A61 HydrophobicContact CD1-CB 4.37Å; Y52-F64 AromaticContact CE1-CD1 3.88Å; Y52-F64 HydrophobicContact CE1-CD1 3.88Å; Y52-F64 HydrophobicContact CE1-CE1 4.25Å; Y52-A65 HydrophobicContact CD1-CB 4.16Å; Y52-A65 HydrophobicContact CG-CB 4.06Å; Y52-V68 HydrophobicContact CE2-CG1 4.18Å
53G69.1Low75.5Confident29 Ų2972.3 Ų72.330%0.29936%0.364SS..Hα-helixtrans-62.3-30.4176.100000113.7K49 I51 F55 F56K49-G53 PolarHBondContact O-N 3.5Å; I51-G53 PolarHBondContact O-N 2.99Å; G53-F55 VanDerWaalsContact C-N 3.3Å; G53-F55 PolarHBondContact O-N 3.36Å; G53-F56 CarbonylContact O-C 3.28Å; G53-F56 VanDerWaalsContact O-C 3.28Å; G53-F56 PolarHBondContact O-N 3.46Å
54N70Confident75.1Confident134 Ų13472.6 Ų72.672%0.71737%0.365SS*.Hα-helixtrans-68.4-28.8174.7-68.7-25000112.7K50 I51 Y52K50-N54 PolarHBondContact O-N 3.37Å; K50-N54 PolarHBondContact O-ND2 2.94Å; I51-N54 WeakPolarHBondContact O-CB 3.31Å; I51-N54 PolarHBondContact O-N 3.41Å; Y52-N54 VanDerWaalsContact C-N 3.27Å; Y52-N54 PolarHBondContact O-N 2.95Å
55F64.7Low74.8Confident156 Ų15670.9 Ų70.968%0.68435%0.354SS*.Hα-helixtrans-80.5-26.9175.8-72.3-78.3000112.8I51 Y52 G53 P57I51-F55 HydrophobicContact CG2-CD2 4.42Å; I51-F55 HydrophobicContact CG2-CE2 3.94Å; I51-F55 VanDerWaalsContact O-CD2 3.24Å; I51-F55 WeakPolarHBondContact O-CD2 3.33Å; Y52-F55 PolarHBondContact O-N 2.8Å; Y52-F55 VanDerWaalsContact O-N 3.1Å; G53-F55 VanDerWaalsContact C-N 3.3Å; G53-F55 PolarHBondContact O-N 3.36Å; F55-P57 WeakPolarHBondContact O-CD 3.46Å
56F63.5Low74.8Confident45 Ų4572.5 Ų72.520%0.19736%0.361CS..  trans-124.264.7-179.3-61.9-84000111.5Y52 G53 Y58 A61 M131 P187Y52-F56 AromaticContact CD1-CD2 3.8Å; Y52-F56 HydrophobicContact CD1-CD2 3.8Å; Y52-F56 HydrophobicContact CD1-CE2 4.04Å; Y52-F56 AromaticContact CE1-CD2 3.72Å; Y52-F56 HydrophobicContact CE1-CD2 3.72Å; Y52-F56 AromaticContact CE1-CE2 3.51Å; Y52-F56 HydrophobicContact CE1-CE2 3.51Å; Y52-F56 PolarHBondContact O-N 3.29Å; G53-F56 CarbonylContact O-C 3.28Å; G53-F56 VanDerWaalsContact O-C 3.28Å; G53-F56 PolarHBondContact O-N 3.46Å; F56-Y58 PolarHBondContact O-N 2.89Å; F56-A61 HydrophobicContact CB-CB 4.11Å; F56-M131 HydrophobicContact CD1-SD 4.19Å; F56-M131 HydrophobicContact CD2-SD 4.48Å; F56-M131 HydrophobicContact CE1-CE 4.37Å; F56-M131 HydrophobicContact CE1-SD 4.5Å; F56-M131 HydrophobicContact CG-SD 4.18Å; F56-P187 HydrophobicContact CE1-CB 4.21Å
57P62Low74.7Confident86 Ų8666.9 Ų66.956%0.55833%0.334SS*.THydrogen-bonded Turntrans-69.8-7.9-17127.3-34.8000114.6F55F55-P57 WeakPolarHBondContact O-CD 3.46Å
58Y58.3Low74.6Confident176 Ų17664.1 Ų64.169%0.6932%0.321SS*.THydrogen-bonded Turntrans-105.7-1.2-171.9-58.4-70.8000114.3F56 S134 V135F56-Y58 PolarHBondContact O-N 2.89Å; Y58-S134 WeakPolarHBondContact O-CB 3.39Å; Y58-S134 PolarHBondContact O-OG 3.31Å; Y58-V135 HydrophobicContact CG-CG2 4.45Å
59G62.4Low74.7Confident25 Ų2563.7 Ų63.726%0.25832%0.32SS..SBendtrans-137.9167.1-177.900000114A61 M131G59-A61 VanDerWaalsContact C-N 3.28Å; G59-A61 PolarHBondContact O-N 2.83Å; G59-M131 WeakPolarHBondContact CA-O 3.44Å
60D71.3Confident74.9Confident85 Ų8564.8 Ų64.846%0.45532%0.322SS..  trans-79.580.7170.1-176.816.6000109.6S62D60-S62 PolarHBondContact O-N 2.87Å; D60-S62 WeakPolarHBondContact OD1-CB 3.49Å; D60-S62 PolarHBondContact OD1-N 2.73Å; D60-S62 PolarHBondContact OD1-OG 3.39Å
61A71.5Confident75Confident6 Ų659 Ų595%0.0530%0.299CS..  trans-72.2-4.3178.100000112.9Y52 F56 G59 K63 F64 A65 M131Y52-A61 HydrophobicContact CD1-CB 4.37Å; F56-A61 HydrophobicContact CB-CB 4.11Å; G59-A61 VanDerWaalsContact C-N 3.28Å; G59-A61 PolarHBondContact O-N 2.83Å; A61-K63 PolarHBondContact O-N 3.38Å; A61-F64 PolarHBondContact O-N 3.05Å; A61-A65 WeakPolarHBondContact O-CB 3.29Å; A61-A65 PolarHBondContact O-N 2.87Å; A61-M131 HydrophobicContact CB-CG 4.27Å; A61-M131 HydrophobicContact CB-SD 4.23Å
62S78.3Confident75.4Confident51 Ų5156.5 Ų56.536%0.35729%0.285SS..Hα-helixtrans-60.3-46.3-170.3-47.30000112.7K49 D60 E66K49-S62 WeakPolarHBondContact CE-O 3.44Å; D60-S62 PolarHBondContact O-N 2.87Å; D60-S62 WeakPolarHBondContact OD1-CB 3.49Å; D60-S62 PolarHBondContact OD1-N 2.73Å; D60-S62 PolarHBondContact OD1-OG 3.39Å; S62-E66 PolarHBondContact O-N 2.83Å; S62-E66 VanDerWaalsContact O-N 3.14Å
63K80.4Confident76.1Confident92 Ų9255.1 Ų55.140%0.428%0.281SS..Hα-helixtrans-68-43177.9-83.7-145.6172.4-159.40112.2A61 A65 E66 H67 A127A61-K63 PolarHBondContact O-N 3.38Å; K63-A65 VanDerWaalsContact C-N 3.32Å; K63-A65 PolarHBondContact O-N 3.41Å; K63-E66 WeakPolarHBondContact O-CB 3.33Å; K63-E66 PolarHBondContact O-N 3.08Å; K63-H67 PolarHBondContact O-CD2 2.93Å; K63-H67 PolarHBondContact O-N 2.69Å; K63-A127 HydrophobicContact CB-CB 4.14Å
64F80.4Confident76.7Confident10 Ų1058 Ų584%0.04430%0.302CS..Hα-helixtrans-65.7-39.3178.5-170-103.3000111.3Y52 A61 E66 H67 V68 M107 A127 I128 M131Y52-F64 AromaticContact CE1-CD1 3.88Å; Y52-F64 HydrophobicContact CE1-CD1 3.88Å; Y52-F64 HydrophobicContact CE1-CE1 4.25Å; A61-F64 PolarHBondContact O-N 3.05Å; F64-E66 VanDerWaalsContact C-N 3.3Å; F64-E66 PolarHBondContact O-N 3.5Å; F64-H67 PolarHBondContact O-N 2.99Å; F64-H67 VanDerWaalsContact O-N 3.15Å; F64-V68 HydrophobicContact CD1-CG2 3.91Å; F64-V68 HydrophobicContact CE1-CG2 3.6Å; F64-V68 HydrophobicContact CZ-CG2 4.08Å; F64-V68 WeakPolarHBondContact O-CG2 3.49Å; F64-V68 PolarHBondContact O-N 3.42Å; F64-M107 HydrophobicContact CE2-SD 3.98Å; F64-M107 HydrophobicContact CZ-SD 3.98Å; F64-A127 HydrophobicContact CB-CB 4.5Å; F64-I128 HydrophobicContact CD2-CG1 3.74Å; F64-I128 HydrophobicContact CE2-CD1 4.04Å; F64-I128 HydrophobicContact CE2-CG1 3.55Å; F64-I128 HydrophobicContact CZ-CG1 4.49Å; F64-M131 HydrophobicContact CB-SD 4.1Å; F64-M131 HydrophobicContact CD1-CE 4.07Å; F64-M131 HydrophobicContact CD1-SD 3.79Å; F64-M131 HydrophobicContact CE1-CE 4.32Å; F64-M131 HydrophobicContact CG-CE 4.36Å; F64-M131 HydrophobicContact CG-SD 4.07Å
65A82.9Confident77.5Confident1 Ų155.9 Ų55.91%0.00829%0.291CS..Hα-helixtrans-61.1-35.117400000112.4F48 K49 Y52 A61 K63 V68 F69F48-A65 HydrophobicContact CD1-CB 4.14Å; F48-A65 HydrophobicContact CE1-CB 4.13Å; F48-A65 WeakPolarHBondContact CE1-O 3.46Å; K49-A65 HydrophobicContact CG-CB 4Å; Y52-A65 HydrophobicContact CD1-CB 4.16Å; Y52-A65 HydrophobicContact CG-CB 4.06Å; A61-A65 WeakPolarHBondContact O-CB 3.29Å; A61-A65 PolarHBondContact O-N 2.87Å; K63-A65 VanDerWaalsContact C-N 3.32Å; K63-A65 PolarHBondContact O-N 3.41Å; A65-V68 PolarHBondContact O-N 2.78Å; A65-F69 WeakPolarHBondContact O-CB 3.3Å; A65-F69 PolarHBondContact O-N 3.18Å
66E85.9Confident78.5Confident85 Ų8551.3 Ų51.340%0.39729%0.288SS..Hα-helixtrans-62.5-44.3172.2-77.6177.266.700112.3M45 K49 S62 K63 F64 F69 R70M45-E66 HydrophobicContact CE-CB 4.05Å; M45-E66 HydrophobicContact CE-CG 3.73Å; M45-E66 HydrophobicContact CG-CG 4.5Å; M45-E66 HydrophobicContact SD-CB 4.28Å; M45-E66 HydrophobicContact SD-CG 3.66Å; K49-E66 WeakPolarHBondContact CE-OE2 3.26Å; K49-E66 VanDerWaalsContact NZ-CD 3.32Å; K49-E66 IonicContact NZ-OE2 2.89Å; K49-E66 PolarHBondContact NZ-OE2 3.16Å; S62-E66 PolarHBondContact O-N 2.83Å; S62-E66 VanDerWaalsContact O-N 3.14Å; K63-E66 WeakPolarHBondContact O-CB 3.33Å; K63-E66 PolarHBondContact O-N 3.08Å; F64-E66 VanDerWaalsContact C-N 3.3Å; F64-E66 PolarHBondContact O-N 3.5Å; E66-F69 PolarHBondContact O-N 3.13Å; E66-R70 PolarHBondContact O-N 2.72Å
67H83.9Confident79.7Confident24 Ų2453.3 Ų53.311%0.11130%0.3CS..Hα-helixtrans-64.9-42.7178.2-65.2-61.6000111.7K63 F64 R70 T71 M107 I124K63-H67 PolarHBondContact O-CD2 2.93Å; K63-H67 PolarHBondContact O-N 2.69Å; F64-H67 PolarHBondContact O-N 2.99Å; F64-H67 VanDerWaalsContact O-N 3.15Å; H67-R70 PolarHBondContact O-N 3.14Å; H67-T71 PolarHBondContact O-N 3.13Å; H67-M107 HydrophobicContact CB-CG 4.26Å; H67-I124 HydrophobicContact CB-CD1 3.79Å; H67-I124 VanDerWaalsContact CD2-CD1 3.49Å; H67-I124 WeakPolarHBondContact CD2-CD1 3.19Å; H67-I124 WeakPolarHBondContact ND1-CD1 3.43Å
68V83.5Confident80.9Confident3 Ų351 Ų512%0.01829%0.292CS..Hα-helixtrans-63.8-44.4174.9179.70000110.6F48 Y52 F64 A65 R70 T71 F72 W103 M107F48-V68 HydrophobicContact CE1-CB 4.13Å; F48-V68 HydrophobicContact CE1-CG1 4.1Å; F48-V68 HydrophobicContact CZ-CB 4.18Å; F48-V68 HydrophobicContact CZ-CG1 3.64Å; Y52-V68 HydrophobicContact CE2-CG1 4.18Å; F64-V68 HydrophobicContact CD1-CG2 3.91Å; F64-V68 HydrophobicContact CE1-CG2 3.6Å; F64-V68 HydrophobicContact CZ-CG2 4.08Å; F64-V68 WeakPolarHBondContact O-CG2 3.49Å; F64-V68 PolarHBondContact O-N 3.42Å; A65-V68 PolarHBondContact O-N 2.78Å; V68-R70 VanDerWaalsContact C-N 3.31Å; V68-R70 PolarHBondContact O-N 3.26Å; V68-T71 PolarHBondContact O-N 3.2Å; V68-T71 PolarHBondContact O-OG1 2.94Å; V68-F72 HydrophobicContact CG1-CD2 3.97Å; V68-F72 HydrophobicContact CG1-CE2 3.69Å; V68-F72 HydrophobicContact CG1-CZ 4.49Å; V68-F72 WeakPolarHBondContact O-CD2 3.39Å; V68-F72 PolarHBondContact O-N 3.01Å; V68-W103 HydrophobicContact CG1-CH2 4.42Å; V68-W103 HydrophobicContact CG1-CZ2 4.29Å; V68-M107 HydrophobicContact CG2-CE 3.8Å; V68-M107 HydrophobicContact CG2-SD 4.37Å
69F86.9Confident82.5Confident4 Ų444.4 Ų44.42%0.01827%0.27CS..Hα-helixtrans-56.5-46178.7-176.9-81.6000111.5M45 F48 A65 E66 T71 F72 D73 G78 I80M45-F69 HydrophobicContact CB-CD2 4.41Å; M45-F69 HydrophobicContact CB-CE1 4.49Å; M45-F69 HydrophobicContact CB-CE2 4.22Å; M45-F69 HydrophobicContact CB-CZ 4.25Å; M45-F69 HydrophobicContact CE-CB 3.66Å; M45-F69 HydrophobicContact CE-CD1 3.33Å; M45-F69 HydrophobicContact CE-CD2 4.36Å; M45-F69 HydrophobicContact CE-CE1 4.06Å; M45-F69 HydrophobicContact CE-CG 3.52Å; M45-F69 HydrophobicContact SD-CB 3.66Å; M45-F69 HydrophobicContact SD-CD1 4.05Å; M45-F69 HydrophobicContact SD-CD2 3.97Å; M45-F69 HydrophobicContact SD-CG 3.61Å; F48-F69 HydrophobicContact CB-CD2 3.64Å; F48-F69 HydrophobicContact CB-CE2 4.11Å; F48-F69 HydrophobicContact CD1-CB 4.09Å; F48-F69 HydrophobicContact CD1-CD2 4.13Å; F48-F69 HydrophobicContact CD2-CD2 4.27Å; F48-F69 HydrophobicContact CE1-CB 4.34Å; F48-F69 AromaticContact CG-CD2 3.76Å; F48-F69 HydrophobicContact CG-CD2 3.76Å; A65-F69 WeakPolarHBondContact O-CB 3.3Å; A65-F69 PolarHBondContact O-N 3.18Å; E66-F69 PolarHBondContact O-N 3.13Å; F69-T71 PolarHBondContact O-N 3.46Å; F69-F72 WeakPolarHBondContact O-CA 3.3Å; F69-F72 WeakPolarHBondContact O-CB 3.35Å; F69-F72 PolarHBondContact O-N 3.28Å; F69-D73 HydrophobicContact CD1-CB 4.15Å; F69-D73 HydrophobicContact CE1-CB 3.86Å; F69-D73 WeakPolarHBondContact O-CB 3.42Å; F69-D73 PolarHBondContact O-N 2.95Å; F69-G78 WeakPolarHBondContact CZ-O 3.35Å; F69-I80 HydrophobicContact CD2-CD1 3.28Å; F69-I80 HydrophobicContact CD2-CG1 3.94Å; F69-I80 HydrophobicContact CE1-CG1 4.36Å; F69-I80 HydrophobicContact CE2-CB 4.46Å; F69-I80 HydrophobicContact CE2-CD1 3.4Å; F69-I80 HydrophobicContact CE2-CG1 3.59Å; F69-I80 HydrophobicContact CG-CD1 3.93Å; F69-I80 HydrophobicContact CG-CG1 4.48Å; F69-I80 HydrophobicContact CZ-CD1 4.12Å; F69-I80 HydrophobicContact CZ-CG1 3.83Å
70R86.3Confident83.8Confident84 Ų8443.2 Ų43.232%0.31726%0.258SS..Hα-helixtrans-60.1-31.8177.9-167.6-170.666.9-158.2-5.7112.9E66 H67 V68 F72 M107 D109 L110E66-R70 PolarHBondContact O-N 2.72Å; H67-R70 PolarHBondContact O-N 3.14Å; V68-R70 VanDerWaalsContact C-N 3.31Å; V68-R70 PolarHBondContact O-N 3.26Å; R70-F72 VanDerWaalsContact C-N 3.3Å; R70-M107 PolarHBondContact NH2-O 2.9Å; R70-M107 VanDerWaalsContact NH2-O 3.12Å; R70-D109 PolarHBondContact NH2-O 3.39Å; R70-D109 VanDerWaalsContact NH2-O 3.15Å; R70-L110 VanDerWaalsContact NH1-CD2 3.3Å; R70-L110 PolarHBondContact NH1-O 3.42Å; R70-L110 VanDerWaalsContact NH1-O 3.11Å
71T83.1Confident84.7Confident22 Ų2241.3 Ų41.314%0.13525%0.248CC..Hα-helixtrans-78.1-15.3175.763.40000114.1H67 V68 F69 W103 M107H67-T71 PolarHBondContact O-N 3.13Å; V68-T71 PolarHBondContact O-N 3.2Å; V68-T71 PolarHBondContact O-OG1 2.94Å; F69-T71 PolarHBondContact O-N 3.46Å; T71-W103 WeakPolarHBondContact OG1-CZ2 3.49Å; T71-W103 PolarHBondContact OG1-NE1 2.98Å; T71-M107 HydrophobicContact CG2-CB 3.71Å; T71-M107 HydrophobicContact CG2-CG 4.08Å
72F85.8Confident85.6Confident22 Ų2241.5 Ų41.510%0.09625%0.248CC..Hα-helixtrans-90.7-42174-82.9-129.3000110.4V68 F69 R70 A74 I80 E84 F85 A88 W103V68-F72 HydrophobicContact CG1-CD2 3.97Å; V68-F72 HydrophobicContact CG1-CE2 3.69Å; V68-F72 HydrophobicContact CG1-CZ 4.49Å; V68-F72 WeakPolarHBondContact O-CD2 3.39Å; V68-F72 PolarHBondContact O-N 3.01Å; F69-F72 WeakPolarHBondContact O-CA 3.3Å; F69-F72 WeakPolarHBondContact O-CB 3.35Å; F69-F72 PolarHBondContact O-N 3.28Å; R70-F72 VanDerWaalsContact C-N 3.3Å; F72-A74 VanDerWaalsContact C-N 3.29Å; F72-A74 PolarHBondContact O-N 3.44Å; F72-I80 HydrophobicContact CB-CD1 3.42Å; F72-I80 VanDerWaalsContact CB-CD1 3.42Å; F72-I80 HydrophobicContact CB-CG1 3.8Å; F72-I80 HydrophobicContact CB-CG2 4.33Å; F72-I80 HydrophobicContact CD1-CD1 4.21Å; F72-I80 HydrophobicContact CD1-CG2 4.47Å; F72-I80 HydrophobicContact CG-CD1 4.15Å; F72-E84 WeakPolarHBondContact O-CB 3.44Å; F72-F85 HydrophobicContact CE1-CD2 4.41Å; F72-A88 HydrophobicContact CB-CB 4.5Å; F72-A88 HydrophobicContact CD1-CB 3.41Å; F72-A88 VanDerWaalsContact CD1-CB 3.41Å; F72-A88 HydrophobicContact CD2-CB 3.73Å; F72-A88 HydrophobicContact CE1-CB 3.35Å; F72-A88 HydrophobicContact CE2-CB 3.68Å; F72-A88 HydrophobicContact CG-CB 3.6Å; F72-A88 HydrophobicContact CZ-CB 3.49Å; F72-A88 VanDerWaalsContact CZ-CB 3.49Å; F72-W103 HydrophobicContact CD2-CZ2 4.07Å; F72-W103 HydrophobicContact CE2-CH2 4.42Å; F72-W103 AromaticContact CE2-CZ2 3.58Å; F72-W103 HydrophobicContact CE2-CZ2 3.58Å
73D88.2Confident86.1Confident18 Ų1843.8 Ų43.810%0.09625%0.248CC..  trans-71.579.7174.4179.38.5000110.3F69 N75 G76 D77 G78 I80F69-D73 HydrophobicContact CD1-CB 4.15Å; F69-D73 HydrophobicContact CE1-CB 3.86Å; F69-D73 WeakPolarHBondContact O-CB 3.42Å; F69-D73 PolarHBondContact O-N 2.95Å; D73-N75 VanDerWaalsContact C-N 3.34Å; D73-N75 PolarHBondContact OD1-OD1 3.1Å; D73-G76 WeakPolarHBondContact OD1-CA 3.32Å; D73-G76 PolarHBondContact OD1-N 2.95Å; D73-D77 PolarHBondContact OD1-N 2.8Å; D73-G78 VanDerWaalsContact OD2-CA 3.26Å; D73-G78 WeakPolarHBondContact OD2-CA 3.44Å; D73-G78 PolarHBondContact OD2-N 3.47Å; D73-I80 HydrophobicContact CB-CG1 4.31Å
74A82.1Confident86.6Confident89 Ų8940 Ų4074%0.73623%0.232SC*.SBendtrans-76.1-26.7-174.200000111.9F72 E84F72-A74 VanDerWaalsContact C-N 3.29Å; F72-A74 PolarHBondContact O-N 3.44Å; A74-E84 HydrophobicContact CB-CG 4.49Å; A74-E84 PolarHBondContact N-OE1 3.34Å
75N86.3Confident87Confident90 Ų9041.3 Ų41.348%0.48124%0.238SC..SBendtrans-87.6-13.2178.375.410000113D73 D77 E84D73-N75 VanDerWaalsContact C-N 3.34Å; D73-N75 PolarHBondContact OD1-OD1 3.1Å; N75-D77 VanDerWaalsContact C-N 3.35Å; N75-D77 PolarHBondContact ND2-OD2 3.28Å; N75-D77 VanDerWaalsContact OD1-CB 3.22Å; N75-D77 WeakPolarHBondContact OD1-CB 3.43Å; N75-D77 PolarHBondContact OD1-N 2.86Å; N75-D77 PolarHBondContact OD1-OD2 3.16Å; N75-E84 PolarHBondContact N-OE1 2.95Å; N75-E84 VanDerWaalsContact N-OE1 3.09Å
76G85.1Confident87.2Confident60 Ų6041.3 Ų41.362%0.61924%0.238SC*.  trans71.925177.900000113.7D73 G78D73-G76 WeakPolarHBondContact OD1-CA 3.32Å; D73-G76 PolarHBondContact OD1-N 2.95Å; G76-G78 VanDerWaalsContact C-N 3.27Å
77D89.3Confident87.2Confident86 Ų8639.2 Ų39.246%0.4623%0.229SC..SBendtrans-84.1-3-177.379.219.1000113.5D73 N75 T79D73-D77 PolarHBondContact OD1-N 2.8Å; N75-D77 VanDerWaalsContact C-N 3.35Å; N75-D77 PolarHBondContact ND2-OD2 3.28Å; N75-D77 VanDerWaalsContact OD1-CB 3.22Å; N75-D77 WeakPolarHBondContact OD1-CB 3.43Å; N75-D77 PolarHBondContact OD1-N 2.86Å; N75-D77 PolarHBondContact OD1-OD2 3.16Å; D77-T79 VanDerWaalsContact C-N 3.29Å; D77-T79 WeakPolarHBondContact OD1-CA 3.46Å; D77-T79 WeakPolarHBondContact OD1-CB 3.42Å; D77-T79 PolarHBondContact OD1-N 2.91Å; D77-T79 PolarHBondContact OD1-OG1 2.85Å
78G87.8Confident87.3Confident38 Ų3838.4 Ų38.439%0.39223%0.226SC..SBendtrans82.27.9179.900000113.4F69 D73 G76F69-G78 WeakPolarHBondContact CZ-O 3.35Å; D73-G78 VanDerWaalsContact OD2-CA 3.26Å; D73-G78 WeakPolarHBondContact OD2-CA 3.44Å; D73-G78 PolarHBondContact OD2-N 3.47Å; G76-G78 VanDerWaalsContact C-N 3.27Å
79T90.8Very high87.3Confident38 Ų3840 Ų4023%0.23324%0.235CC..EExtended strand (participates in β ladder)trans-132.4154.6174.674.10000110.3N42 D77N42-T79 PolarHBondContact ND2-OG1 2.95Å; D77-T79 VanDerWaalsContact C-N 3.29Å; D77-T79 WeakPolarHBondContact OD1-CA 3.46Å; D77-T79 WeakPolarHBondContact OD1-CB 3.42Å; D77-T79 PolarHBondContact OD1-N 2.91Å; D77-T79 PolarHBondContact OD1-OG1 2.85Å
80I90.4Very high87.1Confident0 Ų040 Ų400%024%0.235CC..EExtended strand (participates in β ladder)trans-104.6115.5171.5-64.3164.5000107.5N42 L43 F48 F69 F72 D73 E84 F85N42-I80 WeakPolarHBondContact CA-O 3.24Å; L43-I80 HydrophobicContact CB-CB 4.25Å; L43-I80 PolarHBondContact N-O 3.43Å; L43-I80 PolarHBondContact O-N 2.82Å; F48-I80 HydrophobicContact CD2-CD1 3.93Å; F48-I80 HydrophobicContact CE2-CD1 4.26Å; F69-I80 HydrophobicContact CD2-CD1 3.28Å; F69-I80 HydrophobicContact CD2-CG1 3.94Å; F69-I80 HydrophobicContact CE1-CG1 4.36Å; F69-I80 HydrophobicContact CE2-CB 4.46Å; F69-I80 HydrophobicContact CE2-CD1 3.4Å; F69-I80 HydrophobicContact CE2-CG1 3.59Å; F69-I80 HydrophobicContact CG-CD1 3.93Å; F69-I80 HydrophobicContact CG-CG1 4.48Å; F69-I80 HydrophobicContact CZ-CD1 4.12Å; F69-I80 HydrophobicContact CZ-CG1 3.83Å; F72-I80 HydrophobicContact CB-CD1 3.42Å; F72-I80 VanDerWaalsContact CB-CD1 3.42Å; F72-I80 HydrophobicContact CB-CG1 3.8Å; F72-I80 HydrophobicContact CB-CG2 4.33Å; F72-I80 HydrophobicContact CD1-CD1 4.21Å; F72-I80 HydrophobicContact CD1-CG2 4.47Å; F72-I80 HydrophobicContact CG-CD1 4.15Å; D73-I80 HydrophobicContact CB-CG1 4.31Å; I80-E84 WeakPolarHBondContact CA-OE2 3.44Å; I80-E84 HydrophobicContact CG2-CB 3.9Å; I80-F85 HydrophobicContact CG2-CB 3.87Å
81D90.8Very high87Confident44 Ų4437.2 Ų37.224%0.23523%0.227CC..EExtended strand (participates in β ladder)trans-79.7170.1171.979.652.6000111.7R83 E84 F85D81-R83 VanDerWaalsContact C-N 3.29Å; D81-R83 PolarHBondContact O-N 2.84Å; D81-R83 VanDerWaalsContact OD1-CA 3.28Å; D81-R83 WeakPolarHBondContact OD1-CA 3.32Å; D81-R83 WeakPolarHBondContact OD1-CB 3.5Å; D81-R83 PolarHBondContact OD1-N 3.47Å; D81-E84 PolarHBondContact N-OE2 3.47Å; D81-E84 PolarHBondContact O-N 2.91Å; D81-E84 PolarHBondContact OD1-N 3.41Å; D81-F85 WeakPolarHBondContact O-CB 3.44Å; D81-F85 PolarHBondContact O-N 2.98Å
82F89.1Confident86.7Confident11 Ų1138.5 Ų38.55%0.04824%0.235CC..Hα-helixtrans-61-36.5-178.1178.2-108.2000113.7L8 L16 I27 W30 Y31 F34 F85 I86L8-F82 HydrophobicContact CD1-CD1 4.46Å; L8-F82 HydrophobicContact CD1-CE1 3.86Å; L8-F82 HydrophobicContact CD2-CD1 4.09Å; L8-F82 HydrophobicContact CD2-CE1 4.32Å; L16-F82 HydrophobicContact CD1-CD1 4.1Å; L16-F82 HydrophobicContact CD1-CE1 3.76Å; I27-F82 HydrophobicContact CG2-CE1 3.97Å; I27-F82 HydrophobicContact CG2-CZ 4.21Å; W30-F82 HydrophobicContact CB-CE2 4.04Å; W30-F82 HydrophobicContact CB-CZ 4.08Å; Y31-F82 VanDerWaalsContact CA-CZ 3.49Å; Y31-F82 HydrophobicContact CD2-CB 4.11Å; Y31-F82 AromaticContact CD2-CD1 3.44Å; Y31-F82 HydrophobicContact CD2-CD1 3.44Å; Y31-F82 VanDerWaalsContact CD2-CD1 3.44Å; Y31-F82 AromaticContact CD2-CD2 3.83Å; Y31-F82 HydrophobicContact CD2-CD2 3.83Å; Y31-F82 AromaticContact CD2-CE1 3.73Å; Y31-F82 HydrophobicContact CD2-CE1 3.73Å; Y31-F82 HydrophobicContact CD2-CE2 4.11Å; Y31-F82 AromaticContact CD2-CG 3.48Å; Y31-F82 HydrophobicContact CD2-CG 3.48Å; Y31-F82 VanDerWaalsContact CD2-CG 3.48Å; Y31-F82 HydrophobicContact CD2-CZ 4.06Å; Y31-F82 HydrophobicContact CE2-CB 4.21Å; Y31-F82 HydrophobicContact CE2-CD1 4.07Å; Y31-F82 HydrophobicContact CE2-CG 4.06Å; Y31-F82 HydrophobicContact CG-CD1 4.32Å; Y31-F82 HydrophobicContact CG-CE1 4.17Å; Y31-F82 HydrophobicContact CG-CZ 4.3Å; F34-F82 HydrophobicContact CB-CD2 3.71Å; F34-F82 HydrophobicContact CB-CE2 4.06Å; F34-F82 HydrophobicContact CD1-CB 4.12Å; F34-F82 HydrophobicContact CD1-CD2 4.03Å; F34-F82 HydrophobicContact CD2-CD2 4.17Å; F34-F82 HydrophobicContact CE1-CB 4.18Å; F34-F82 AromaticContact CG-CD2 3.71Å; F34-F82 HydrophobicContact CG-CD2 3.71Å; F34-F82 HydrophobicContact CG-CE2 4.49Å; F82-F85 HydrophobicContact CD2-CD1 4.43Å; F82-F85 HydrophobicContact CE2-CD1 4.44Å; F82-F85 PolarHBondContact O-N 3.39Å; F82-I86 HydrophobicContact CE1-CB 4.46Å; F82-I86 HydrophobicContact CE1-CG2 4.32Å; F82-I86 HydrophobicContact CE2-CB 4.43Å; F82-I86 HydrophobicContact CZ-CB 4.18Å; F82-I86 HydrophobicContact CZ-CG1 4.35Å; F82-I86 WeakPolarHBondContact O-CG2 3.49Å; F82-I86 PolarHBondContact O-N 2.98Å
83R89.9Confident86.1Confident98 Ų9840.3 Ų40.337%0.3725%0.251SS..Hα-helixtrans-65.3-46.5178.5171.7179.6-164.2-75.2-4.4110.1D15 L16 D81 I86 I87D15-R83 IonicContact OD1-CZ 3.38Å; D15-R83 IonicContact OD1-NE 2.81Å; D15-R83 PolarHBondContact OD1-NE 2.82Å; D15-R83 IonicContact OD1-NH2 2.71Å; D15-R83 PolarHBondContact OD1-NH2 3.4Å; D15-R83 IonicContact OD2-CZ 3.81Å; D15-R83 IonicContact OD2-NE 3.06Å; D15-R83 IonicContact OD2-NH2 2.66Å; D15-R83 PolarHBondContact OD2-NH2 2.91Å; L16-R83 HydrophobicContact CD2-CB 3.95Å; L16-R83 HydrophobicContact CD2-CG 3.69Å; D81-R83 VanDerWaalsContact C-N 3.29Å; D81-R83 PolarHBondContact O-N 2.84Å; D81-R83 VanDerWaalsContact OD1-CA 3.28Å; D81-R83 WeakPolarHBondContact OD1-CA 3.32Å; D81-R83 WeakPolarHBondContact OD1-CB 3.5Å; D81-R83 PolarHBondContact OD1-N 3.47Å; R83-I86 WeakPolarHBondContact O-CG2 3.47Å; R83-I86 PolarHBondContact O-N 2.87Å; R83-I87 HydrophobicContact CG-CD1 3.64Å; R83-I87 HydrophobicContact CG-CG1 4.48Å; R83-I87 WeakPolarHBondContact O-CB 3.41Å; R83-I87 WeakPolarHBondContact O-CD1 3.35Å; R83-I87 WeakPolarHBondContact O-CG1 3.45Å; R83-I87 PolarHBondContact O-N 2.87Å
84E90.3Very high85.7Confident13 Ų1344.6 Ų44.66%0.06127%0.266CS..Hα-helixtrans-59.4-46.7175.3-73.7176.1141.400111.9F72 A74 N75 I80 D81 I86 A88F72-E84 WeakPolarHBondContact O-CB 3.44Å; A74-E84 HydrophobicContact CB-CG 4.49Å; A74-E84 PolarHBondContact N-OE1 3.34Å; N75-E84 PolarHBondContact N-OE1 2.95Å; N75-E84 VanDerWaalsContact N-OE1 3.09Å; I80-E84 WeakPolarHBondContact CA-OE2 3.44Å; I80-E84 HydrophobicContact CG2-CB 3.9Å; D81-E84 PolarHBondContact N-OE2 3.47Å; D81-E84 PolarHBondContact O-N 2.91Å; D81-E84 PolarHBondContact OD1-N 3.41Å; E84-I86 PolarHBondContact O-N 3.06Å; E84-A88 WeakPolarHBondContact O-CB 3.27Å; E84-A88 PolarHBondContact O-N 3.12Å
85F88Confident85.4Confident38 Ų3840.8 Ų40.817%0.16723%0.234CC..Hα-helixtrans-57.9-51177.1174.9-100.2000112.7W30 F34 F72 I80 D81 F82 A88 L89W30-F85 AromaticContact CE3-CE1 3.83Å; W30-F85 HydrophobicContact CE3-CE1 3.83Å; W30-F85 HydrophobicContact CE3-CZ 4.23Å; W30-F85 HydrophobicContact CZ3-CE1 4.17Å; W30-F85 HydrophobicContact CZ3-CZ 4.09Å; F34-F85 HydrophobicContact CD2-CB 4.37Å; F34-F85 AromaticContact CD2-CD1 3.87Å; F34-F85 HydrophobicContact CD2-CD1 3.87Å; F34-F85 HydrophobicContact CD2-CE1 4.31Å; F34-F85 AromaticContact CD2-CG 3.99Å; F34-F85 HydrophobicContact CD2-CG 3.99Å; F34-F85 HydrophobicContact CE2-CB 3.94Å; F34-F85 HydrophobicContact CE2-CD1 4.27Å; F34-F85 HydrophobicContact CE2-CD2 4.31Å; F34-F85 AromaticContact CE2-CG 3.91Å; F34-F85 HydrophobicContact CE2-CG 3.91Å; F72-F85 HydrophobicContact CE1-CD2 4.41Å; I80-F85 HydrophobicContact CG2-CB 3.87Å; D81-F85 WeakPolarHBondContact O-CB 3.44Å; D81-F85 PolarHBondContact O-N 2.98Å; F82-F85 HydrophobicContact CD2-CD1 4.43Å; F82-F85 HydrophobicContact CE2-CD1 4.44Å; F82-F85 PolarHBondContact O-N 3.39Å; F85-A88 PolarHBondContact O-N 2.62Å; F85-L89 HydrophobicContact CE1-CD2 4.23Å; F85-L89 HydrophobicContact CZ-CD2 4.35Å; F85-L89 VanDerWaalsContact O-CB 3.3Å; F85-L89 WeakPolarHBondContact O-CB 3.42Å; F85-L89 PolarHBondContact O-N 3.21Å
86I87.2Confident85.3Confident0 Ų043.9 Ų43.90%024%0.244CC..Hα-helixtrans-72.6-32.9-174.5-162.864.4000112.3L16 T20 F22 W30 F82 R83 E84 L89 S90L16-I86 HydrophobicContact CD1-CG2 4.26Å; L16-I86 HydrophobicContact CD2-CG2 3.58Å; L16-I86 HydrophobicContact CG-CG2 4.43Å; T20-I86 HydrophobicContact CG2-CG2 4.31Å; F22-I86 HydrophobicContact CD2-CD1 3.82Å; F22-I86 HydrophobicContact CD2-CG1 3.93Å; F22-I86 HydrophobicContact CE2-CD1 3.75Å; F22-I86 HydrophobicContact CE2-CG1 4.18Å; F22-I86 HydrophobicContact CZ-CD1 4.45Å; W30-I86 HydrophobicContact CB-CD1 3.84Å; W30-I86 HydrophobicContact CD2-CD1 4.48Å; W30-I86 HydrophobicContact CG-CD1 3.75Å; F82-I86 HydrophobicContact CE1-CB 4.46Å; F82-I86 HydrophobicContact CE1-CG2 4.32Å; F82-I86 HydrophobicContact CE2-CB 4.43Å; F82-I86 HydrophobicContact CZ-CB 4.18Å; F82-I86 HydrophobicContact CZ-CG1 4.35Å; F82-I86 WeakPolarHBondContact O-CG2 3.49Å; F82-I86 PolarHBondContact O-N 2.98Å; R83-I86 WeakPolarHBondContact O-CG2 3.47Å; R83-I86 PolarHBondContact O-N 2.87Å; E84-I86 PolarHBondContact O-N 3.06Å; I86-L89 HydrophobicContact CD1-CD2 4.24Å; I86-S90 WeakPolarHBondContact O-CB 3.45Å; I86-S90 PolarHBondContact O-N 2.77Å
87I87.2Confident85Confident41 Ų4144.8 Ų44.821%0.2123%0.234CC..Hα-helixtrans-65.5-49.8174.1-70.7170.8000110T20 R83 L89 S90 V91T20-I87 HydrophobicContact CG2-CG1 3.91Å; R83-I87 HydrophobicContact CG-CD1 3.64Å; R83-I87 HydrophobicContact CG-CG1 4.48Å; R83-I87 WeakPolarHBondContact O-CB 3.41Å; R83-I87 WeakPolarHBondContact O-CD1 3.35Å; R83-I87 WeakPolarHBondContact O-CG1 3.45Å; R83-I87 PolarHBondContact O-N 2.87Å; I87-L89 VanDerWaalsContact C-N 3.3Å; I87-L89 PolarHBondContact O-N 3.49Å; I87-S90 WeakPolarHBondContact O-CB 3.4Å; I87-S90 PolarHBondContact O-N 2.69Å; I87-S90 VanDerWaalsContact O-N 3.12Å; I87-V91 WeakPolarHBondContact O-CG2 3.24Å; I87-V91 PolarHBondContact O-N 3.18Å
88A84.5Confident84.7Confident7 Ų745.4 Ų45.46%0.05823%0.234CC..Hα-helixtrans-62.2-39.3178.200000111.7F72 E84 F85 S90 V91 T92F72-A88 HydrophobicContact CB-CB 4.5Å; F72-A88 HydrophobicContact CD1-CB 3.41Å; F72-A88 VanDerWaalsContact CD1-CB 3.41Å; F72-A88 HydrophobicContact CD2-CB 3.73Å; F72-A88 HydrophobicContact CE1-CB 3.35Å; F72-A88 HydrophobicContact CE2-CB 3.68Å; F72-A88 HydrophobicContact CG-CB 3.6Å; F72-A88 HydrophobicContact CZ-CB 3.49Å; F72-A88 VanDerWaalsContact CZ-CB 3.49Å; E84-A88 WeakPolarHBondContact O-CB 3.27Å; E84-A88 PolarHBondContact O-N 3.12Å; F85-A88 PolarHBondContact O-N 2.62Å; A88-S90 PolarHBondContact O-N 2.88Å; A88-V91 PolarHBondContact O-N 3.19Å; A88-T92 WeakPolarHBondContact O-CB 3.35Å; A88-T92 WeakPolarHBondContact O-CG2 3.37Å; A88-T92 PolarHBondContact O-N 2.9Å; A88-T92 PolarHBondContact O-OG1 2.92Å
89L84.1Confident84.4Confident37 Ų3747.4 Ų47.419%0.19423%0.233CC..Hα-helixtrans-63.3-40.5173.6-173.163.8000112F22 W30 F85 I86 I87 T92 S93F22-L89 HydrophobicContact CE2-CG 4.41Å; F22-L89 HydrophobicContact CZ-CD2 4.19Å; F22-L89 HydrophobicContact CZ-CG 4.14Å; W30-L89 HydrophobicContact CD2-CD2 3.93Å; W30-L89 HydrophobicContact CE3-CD2 4.2Å; W30-L89 HydrophobicContact CH2-CD2 3.81Å; W30-L89 HydrophobicContact CZ2-CD2 3.51Å; W30-L89 HydrophobicContact CZ3-CD2 4.14Å; F85-L89 HydrophobicContact CE1-CD2 4.23Å; F85-L89 HydrophobicContact CZ-CD2 4.35Å; F85-L89 VanDerWaalsContact O-CB 3.3Å; F85-L89 WeakPolarHBondContact O-CB 3.42Å; F85-L89 PolarHBondContact O-N 3.21Å; I86-L89 HydrophobicContact CD1-CD2 4.24Å; I87-L89 VanDerWaalsContact C-N 3.3Å; I87-L89 PolarHBondContact O-N 3.49Å; L89-T92 WeakPolarHBondContact CA-OG1 3.41Å; L89-T92 PolarHBondContact O-OG1 2.66Å; L89-S93 VanDerWaalsContact O-CB 3.24Å; L89-S93 WeakPolarHBondContact O-CB 3.4Å; L89-S93 PolarHBondContact O-N 3.06Å; L89-S93 PolarHBondContact O-OG 3.38Å
90S84.3Confident84Confident3 Ų348.5 Ų48.52%0.02124%0.235CC..Hα-helixtrans-61.6-46.9176.3-172.50000111.2T20 D21 I86 I87 A88 R94 G95T20-S90 WeakPolarHBondContact CA-OG 3.43Å; D21-S90 PolarHBondContact N-OG 3.06Å; I86-S90 WeakPolarHBondContact O-CB 3.45Å; I86-S90 PolarHBondContact O-N 2.77Å; I87-S90 WeakPolarHBondContact O-CB 3.4Å; I87-S90 PolarHBondContact O-N 2.69Å; I87-S90 VanDerWaalsContact O-N 3.12Å; A88-S90 PolarHBondContact O-N 2.88Å; S90-R94 CarbonylContact O-C 3.54Å; S90-R94 WeakPolarHBondContact O-CA 3.28Å; S90-R94 PolarHBondContact O-N 2.99Å; S90-G95 PolarHBondContact O-N 3.36Å
91V82.3Confident83.7Confident27 Ų2748.8 Ų48.816%0.16424%0.236CC..Hα-helixtrans-63.9-45.9179.81730000111.5I87 A88 G95 Q99 K100 W103I87-V91 WeakPolarHBondContact O-CG2 3.24Å; I87-V91 PolarHBondContact O-N 3.18Å; A88-V91 PolarHBondContact O-N 3.19Å; V91-G95 VanDerWaalsContact O-CA 3.27Å; V91-G95 WeakPolarHBondContact O-CA 3.19Å; V91-G95 PolarHBondContact O-N 2.8Å; V91-G95 VanDerWaalsContact O-N 3.16Å; V91-Q99 HydrophobicContact CG1-CB 4.2Å; V91-K100 WeakPolarHBondContact O-CE 3.4Å; V91-K100 WeakPolarHBondContact O-CG 3.37Å; V91-W103 HydrophobicContact CG1-CB 3.89Å; V91-W103 HydrophobicContact CG1-CG 4.26Å
92T76.9Confident83.5Confident48 Ų4852.2 Ų52.229%0.29425%0.249SC..Hα-helixtrans-72.4-37.4-17752.50000112.7A88 L89 K100 W103A88-T92 WeakPolarHBondContact O-CB 3.35Å; A88-T92 WeakPolarHBondContact O-CG2 3.37Å; A88-T92 PolarHBondContact O-N 2.9Å; A88-T92 PolarHBondContact O-OG1 2.92Å; L89-T92 WeakPolarHBondContact CA-OG1 3.41Å; L89-T92 PolarHBondContact O-OG1 2.66Å; T92-K100 WeakPolarHBondContact O-CE 3.3Å; T92-K100 PolarHBondContact O-NZ 3.21Å; T92-W103 HydrophobicContact CG2-CD2 4.12Å; T92-W103 HydrophobicContact CG2-CE3 3.99Å; T92-W103 HydrophobicContact CG2-CH2 3.99Å; T92-W103 HydrophobicContact CG2-CZ2 4.18Å; T92-W103 HydrophobicContact CG2-CZ3 3.91Å
93S74.8Confident83.2Confident61 Ų6154.3 Ų54.343%0.42726%0.257SS..Hα-helixtrans-86-51.4-178.766.10000113.5L89L89-S93 VanDerWaalsContact O-CB 3.24Å; L89-S93 WeakPolarHBondContact O-CB 3.4Å; L89-S93 PolarHBondContact O-N 3.06Å; L89-S93 PolarHBondContact O-OG 3.38Å
94R78.8Confident82.9Confident108 Ų10850.2 Ų50.241%0.40824%0.244SC..THydrogen-bonded Turntrans-111.7-13.3-170-64.9178.8-176.7-171.61.1114.1D21 F22 E26 S90D21-R94 HydrophobicContact CB-CB 4.07Å; D21-R94 WeakPolarHBondContact O-CD 3.41Å; D21-R94 PolarHBondContact O-NH1 2.86Å; F22-R94 VanDerWaalsContact CD1-NH1 3.26Å; E26-R94 IonicContact OE1-CZ 3.68Å; E26-R94 IonicContact OE1-NH1 2.71Å; E26-R94 PolarHBondContact OE1-NH1 2.68Å; E26-R94 IonicContact OE1-NH2 3.34Å; E26-R94 PolarHBondContact OE1-NH2 3.31Å; E26-R94 IonicContact OE2-CZ 2.95Å; E26-R94 IonicContact OE2-NH1 2.72Å; E26-R94 PolarHBondContact OE2-NH1 3.25Å; E26-R94 IonicContact OE2-NH2 3.47Å; S90-R94 CarbonylContact O-C 3.54Å; S90-R94 WeakPolarHBondContact O-CA 3.28Å; S90-R94 PolarHBondContact O-N 2.99Å
95G76.9Confident82.8Confident8 Ų850.2 Ų50.28%0.08224%0.243CC..  trans-59.3149.7-177.700000113.4S90 V91 K100S90-G95 PolarHBondContact O-N 3.36Å; V91-G95 VanDerWaalsContact O-CA 3.27Å; V91-G95 WeakPolarHBondContact O-CA 3.19Å; V91-G95 PolarHBondContact O-N 2.8Å; V91-G95 VanDerWaalsContact O-N 3.16Å; G95-K100 WeakPolarHBondContact O-CE 3.34Å
96K83.1Confident82.7Confident156 Ų15650.8 Ų50.868%0.67825%0.252SS*.  trans-64.4157.8172.1-64.1177.4-176.2172.40109.9E98 Q99 K100K96-E98 PolarHBondContact O-N 3.31Å; K96-E98 VanDerWaalsContact O-N 3.1Å; K96-Q99 PolarHBondContact O-N 3.15Å; K96-K100 PolarHBondContact O-N 3.35Å
97L79.9Confident82.6Confident79 Ų7951.3 Ų51.341%0.41426%0.255SS..Hα-helixtrans-49.3-42177.6179.462.9000112.1Q99 K100 L101 V180L97-Q99 PolarHBondContact O-N 3.12Å; L97-K100 PolarHBondContact O-N 2.94Å; L97-L101 HydrophobicContact CD1-CD1 4.27Å; L97-L101 HydrophobicContact CD1-CG 4.2Å; L97-L101 HydrophobicContact CG-CD1 4Å; L97-L101 HydrophobicContact CG-CG 4.34Å; L97-L101 WeakPolarHBondContact O-CB 3.45Å; L97-L101 VanDerWaalsContact O-CG 3.28Å; L97-L101 WeakPolarHBondContact O-CG 3.45Å; L97-L101 PolarHBondContact O-N 2.91Å; L97-V180 HydrophobicContact CD1-CG1 4.3Å
98E82Confident82.6Confident98 Ų9849.7 Ų49.746%0.45825%0.246SC..Hα-helixtrans-65.4-37.3179.2-63.9-174.4107.900113.6K96 L101 K102 K174K96-E98 PolarHBondContact O-N 3.31Å; K96-E98 VanDerWaalsContact O-N 3.1Å; E98-L101 PolarHBondContact O-N 2.73Å; E98-K102 WeakPolarHBondContact O-CB 3.46Å; E98-K102 WeakPolarHBondContact O-CG 3.4Å; E98-K102 PolarHBondContact O-N 3.06Å; E98-K174 IonicContact OE1-NZ 3.77Å; E98-K174 PolarHBondContact OE1-NZ 3.3Å
99Q82.1Confident82.8Confident80 Ų8050 Ų5037%0.37425%0.247SC..Hα-helixtrans-68.1-41.2175-68.3168.7-6500110.4V91 K96 L97 L101 K102 W103V91-Q99 HydrophobicContact CG1-CB 4.2Å; K96-Q99 PolarHBondContact O-N 3.15Å; L97-Q99 PolarHBondContact O-N 3.12Å; Q99-L101 VanDerWaalsContact C-N 3.33Å; Q99-L101 PolarHBondContact O-N 3.44Å; Q99-K102 PolarHBondContact O-N 2.65Å; Q99-W103 WeakPolarHBondContact O-CB 3.43Å; Q99-W103 PolarHBondContact O-N 3.04Å
100K82.4Confident82.9Confident62 Ų6250.5 Ų50.527%0.2725%0.25SC..Hα-helixtrans-61.8-40.6174.6-66.5-176.7176.4-170.30112V91 T92 G95 K96 L97 W103 A104V91-K100 WeakPolarHBondContact O-CE 3.4Å; V91-K100 WeakPolarHBondContact O-CG 3.37Å; T92-K100 WeakPolarHBondContact O-CE 3.3Å; T92-K100 PolarHBondContact O-NZ 3.21Å; G95-K100 WeakPolarHBondContact O-CE 3.34Å; K96-K100 PolarHBondContact O-N 3.35Å; L97-K100 PolarHBondContact O-N 2.94Å; K100-W103 PolarHBondContact O-N 3.35Å; K100-A104 WeakPolarHBondContact O-CB 3.47Å; K100-A104 PolarHBondContact O-N 3.01Å
101L83.7Confident83Confident5 Ų555.5 Ų55.53%0.02628%0.276CS..Hα-helixtrans-69.7-38.6177-70.3174.4000112.4L97 E98 Q99 A104 F105 F169 I170 A173 K174 V180 L183L97-L101 HydrophobicContact CD1-CD1 4.27Å; L97-L101 HydrophobicContact CD1-CG 4.2Å; L97-L101 HydrophobicContact CG-CD1 4Å; L97-L101 HydrophobicContact CG-CG 4.34Å; L97-L101 WeakPolarHBondContact O-CB 3.45Å; L97-L101 VanDerWaalsContact O-CG 3.28Å; L97-L101 WeakPolarHBondContact O-CG 3.45Å; L97-L101 PolarHBondContact O-N 2.91Å; E98-L101 PolarHBondContact O-N 2.73Å; Q99-L101 VanDerWaalsContact C-N 3.33Å; Q99-L101 PolarHBondContact O-N 3.44Å; L101-A104 PolarHBondContact O-N 3.34Å; L101-F105 WeakPolarHBondContact O-CB 3.32Å; L101-F105 PolarHBondContact O-N 2.83Å; L101-F169 HydrophobicContact CD2-CE1 4.38Å; L101-F169 WeakPolarHBondContact O-CE1 3.19Å; L101-I170 HydrophobicContact CB-CG1 4.17Å; L101-I170 HydrophobicContact CD1-CG2 4.28Å; L101-A173 HydrophobicContact CD1-CB 4.04Å; L101-A173 HydrophobicContact CD2-CB 3.52Å; L101-A173 HydrophobicContact CG-CB 4.42Å; L101-K174 HydrophobicContact CD1-CG 4.19Å; L101-V180 HydrophobicContact CD2-CG2 4.46Å; L101-L183 HydrophobicContact CD2-CD1 4.27Å
102K86.1Confident83.2Confident117 Ų11757 Ų5751%0.50930%0.298SS..Hα-helixtrans-63.2-43172.6-75.9178.1177.6-1720111.9E98 Q99 F105 S106 L166 I170E98-K102 WeakPolarHBondContact O-CB 3.46Å; E98-K102 WeakPolarHBondContact O-CG 3.4Å; E98-K102 PolarHBondContact O-N 3.06Å; Q99-K102 PolarHBondContact O-N 2.65Å; K102-F105 WeakPolarHBondContact O-CB 3.19Å; K102-F105 PolarHBondContact O-N 2.99Å; K102-S106 PolarHBondContact O-N 3.23Å; K102-L166 HydrophobicContact CG-CD1 4.13Å; K102-L166 HydrophobicContact CG-CD2 4.36Å; K102-I170 HydrophobicContact CG-CD1 4.13Å
103W83.7Confident83.8Confident54 Ų5458.2 Ų58.221%0.20530%0.302CS..Hα-helixtrans-65.3-42.8175.8-179.176.3000111.7V68 T71 F72 V91 T92 Q99 K100 F105 S106 M107V68-W103 HydrophobicContact CG1-CH2 4.42Å; V68-W103 HydrophobicContact CG1-CZ2 4.29Å; T71-W103 WeakPolarHBondContact OG1-CZ2 3.49Å; T71-W103 PolarHBondContact OG1-NE1 2.98Å; F72-W103 HydrophobicContact CD2-CZ2 4.07Å; F72-W103 HydrophobicContact CE2-CH2 4.42Å; F72-W103 AromaticContact CE2-CZ2 3.58Å; F72-W103 HydrophobicContact CE2-CZ2 3.58Å; V91-W103 HydrophobicContact CG1-CB 3.89Å; V91-W103 HydrophobicContact CG1-CG 4.26Å; T92-W103 HydrophobicContact CG2-CD2 4.12Å; T92-W103 HydrophobicContact CG2-CE3 3.99Å; T92-W103 HydrophobicContact CG2-CH2 3.99Å; T92-W103 HydrophobicContact CG2-CZ2 4.18Å; T92-W103 HydrophobicContact CG2-CZ3 3.91Å; Q99-W103 WeakPolarHBondContact O-CB 3.43Å; Q99-W103 PolarHBondContact O-N 3.04Å; K100-W103 PolarHBondContact O-N 3.35Å; W103-F105 VanDerWaalsContact C-N 3.32Å; W103-F105 PolarHBondContact O-N 3.49Å; W103-S106 PolarHBondContact O-N 3.1Å; W103-S106 PolarHBondContact O-OG 2.95Å; W103-M107 HydrophobicContact CE3-CE 4.34Å; W103-M107 HydrophobicContact CH2-CE 3.12Å; W103-M107 HydrophobicContact CZ2-CE 3.66Å; W103-M107 HydrophobicContact CZ3-CE 3.51Å; W103-M107 PolarHBondContact O-N 2.65Å
104A83.8Confident84.6Confident12 Ų1256.9 Ų56.910%0.09930%0.298CS..Hα-helixtrans-58.1-46.6171.800000110.6K100 L101 S106 M107 Y108 F169K100-A104 WeakPolarHBondContact O-CB 3.47Å; K100-A104 PolarHBondContact O-N 3.01Å; L101-A104 PolarHBondContact O-N 3.34Å; A104-S106 VanDerWaalsContact C-N 3.32Å; A104-S106 PolarHBondContact O-N 3.21Å; A104-M107 WeakPolarHBondContact O-CA 3.4Å; A104-M107 WeakPolarHBondContact O-CB 3.4Å; A104-M107 PolarHBondContact O-N 3.06Å; A104-Y108 WeakPolarHBondContact O-CD2 3.33Å; A104-Y108 PolarHBondContact O-N 2.67Å; A104-F169 HydrophobicContact CB-CE1 4.24Å; A104-F169 HydrophobicContact CB-CZ 4.27Å
105F87.3Confident85.3Confident13 Ų1356.8 Ų56.86%0.05730%0.298CS..Hα-helixtrans-53.1-47.5176.5-175.5-86000112.1L101 K102 W103 M107 Y108 D109 G114 I116 L164 L166 F169L101-F105 WeakPolarHBondContact O-CB 3.32Å; L101-F105 PolarHBondContact O-N 2.83Å; K102-F105 WeakPolarHBondContact O-CB 3.19Å; K102-F105 PolarHBondContact O-N 2.99Å; W103-F105 VanDerWaalsContact C-N 3.32Å; W103-F105 PolarHBondContact O-N 3.49Å; F105-M107 PolarHBondContact O-N 2.88Å; F105-Y108 PolarHBondContact O-N 3.41Å; F105-D109 HydrophobicContact CD1-CB 4.29Å; F105-D109 HydrophobicContact CE1-CB 3.95Å; F105-D109 PolarHBondContact O-N 2.93Å; F105-G114 VanDerWaalsContact CZ-O 3.26Å; F105-G114 WeakPolarHBondContact CZ-O 3.46Å; F105-I116 HydrophobicContact CD2-CD1 3.36Å; F105-I116 HydrophobicContact CD2-CG1 4Å; F105-I116 HydrophobicContact CE1-CG1 4.49Å; F105-I116 HydrophobicContact CE2-CD1 3.39Å; F105-I116 HydrophobicContact CE2-CG1 3.59Å; F105-I116 HydrophobicContact CG-CD1 4.11Å; F105-I116 HydrophobicContact CZ-CD1 4.15Å; F105-I116 HydrophobicContact CZ-CG1 3.86Å; F105-L164 WeakPolarHBondContact CE2-O 3.24Å; F105-L166 HydrophobicContact CB-CD1 3.64Å; F105-L166 HydrophobicContact CD1-CD1 3.88Å; F105-L166 HydrophobicContact CD2-CB 4.34Å; F105-L166 HydrophobicContact CD2-CD1 3.77Å; F105-L166 HydrophobicContact CE1-CB 4.4Å; F105-L166 VanDerWaalsContact CE2-CA 3.5Å; F105-L166 HydrophobicContact CE2-CB 4.16Å; F105-L166 HydrophobicContact CE2-CD1 4.42Å; F105-L166 HydrophobicContact CG-CD1 3.47Å; F105-L166 VanDerWaalsContact CG-CD1 3.47Å; F105-L166 HydrophobicContact CZ-CB 4.19Å; F105-F169 HydrophobicContact CB-CD1 4.02Å; F105-F169 HydrophobicContact CB-CE1 4.13Å; F105-F169 HydrophobicContact CD2-CB 3.67Å; F105-F169 AromaticContact CD2-CD1 3.93Å; F105-F169 HydrophobicContact CD2-CD1 3.93Å; F105-F169 HydrophobicContact CD2-CD2 4.32Å; F105-F169 AromaticContact CD2-CG 3.73Å; F105-F169 HydrophobicContact CD2-CG 3.73Å; F105-F169 HydrophobicContact CE2-CB 4.07Å; F105-F169 HydrophobicContact CG-CD1 4.5Å
106S85.7Confident86Confident50 Ų5056.4 Ų56.435%0.3529%0.294SS..Hα-helixtrans-64.3-19.1176.459.30000114.6K102 W103 A104K102-S106 PolarHBondContact O-N 3.23Å; W103-S106 PolarHBondContact O-N 3.1Å; W103-S106 PolarHBondContact O-OG 2.95Å; A104-S106 VanDerWaalsContact C-N 3.32Å; A104-S106 PolarHBondContact O-N 3.21Å
107M85Confident86.5Confident12 Ų1250.3 Ų50.36%0.05927%0.271CS..Hα-helixtrans-73.9-38.5171-166.6-176.8-67.400111.5F64 H67 V68 R70 T71 W103 A104 F105F64-M107 HydrophobicContact CE2-SD 3.98Å; F64-M107 HydrophobicContact CZ-SD 3.98Å; H67-M107 HydrophobicContact CB-CG 4.26Å; V68-M107 HydrophobicContact CG2-CE 3.8Å; V68-M107 HydrophobicContact CG2-SD 4.37Å; R70-M107 PolarHBondContact NH2-O 2.9Å; R70-M107 VanDerWaalsContact NH2-O 3.12Å; T71-M107 HydrophobicContact CG2-CB 3.71Å; T71-M107 HydrophobicContact CG2-CG 4.08Å; W103-M107 HydrophobicContact CE3-CE 4.34Å; W103-M107 HydrophobicContact CH2-CE 3.12Å; W103-M107 HydrophobicContact CZ2-CE 3.66Å; W103-M107 HydrophobicContact CZ3-CE 3.51Å; W103-M107 PolarHBondContact O-N 2.65Å; A104-M107 WeakPolarHBondContact O-CA 3.4Å; A104-M107 WeakPolarHBondContact O-CB 3.4Å; A104-M107 PolarHBondContact O-N 3.06Å; F105-M107 PolarHBondContact O-N 2.88Å
108Y87Confident87.1Confident7 Ų750.5 Ų50.53%0.02727%0.269CS..Hα-helixtrans-80.2-40.2-179.5-73.6-87.4000112.7A104 F105 L110 I116 E120 M121 I124 F169 L183A104-Y108 WeakPolarHBondContact O-CD2 3.33Å; A104-Y108 PolarHBondContact O-N 2.67Å; F105-Y108 PolarHBondContact O-N 3.41Å; Y108-L110 PolarHBondContact O-N 2.89Å; Y108-I116 VanDerWaalsContact CB-CD1 3.5Å; Y108-I116 HydrophobicContact CG-CD1 4.34Å; Y108-E120 WeakPolarHBondContact O-CB 3.43Å; Y108-M121 HydrophobicContact CD1-CE 4.07Å; Y108-M121 HydrophobicContact CD1-SD 3.43Å; Y108-M121 WeakPolarHBondContact CD1-SD 3.31Å; Y108-M121 HydrophobicContact CE1-CE 4.45Å; Y108-M121 HydrophobicContact CE1-SD 3.41Å; Y108-M121 WeakPolarHBondContact CE1-SD 3.17Å; Y108-M121 HydrophobicContact CG-SD 4.4Å; Y108-I124 HydrophobicContact CD1-CB 3.7Å; Y108-I124 HydrophobicContact CD1-CG1 3.81Å; Y108-I124 HydrophobicContact CD1-CG2 3.85Å; Y108-I124 HydrophobicContact CE1-CB 3.57Å; Y108-I124 HydrophobicContact CE1-CG1 4.18Å; Y108-I124 HydrophobicContact CE1-CG2 3.33Å; Y108-I124 HydrophobicContact CE2-CG2 4.37Å; Y108-I124 HydrophobicContact CG-CG1 4.37Å; Y108-F169 HydrophobicContact CD2-CE2 4.4Å; Y108-F169 HydrophobicContact CD2-CZ 4.28Å; Y108-L183 HydrophobicContact CD2-CD2 4.19Å; Y108-L183 HydrophobicContact CE1-CD2 4.44Å; Y108-L183 HydrophobicContact CE2-CD2 3.3Å; Y108-L183 VanDerWaalsContact CZ-CD2 3.44Å; Y108-L183 WeakPolarHBondContact OH-CD2 3.39Å
109D89.3Confident87.5Confident14 Ų1448.9 Ų48.98%0.07527%0.272CS..  trans-68.8100.7173.7-179.72.5000108.8R70 F105 G112 N113 G114 I116R70-D109 PolarHBondContact NH2-O 3.39Å; R70-D109 VanDerWaalsContact NH2-O 3.15Å; F105-D109 HydrophobicContact CD1-CB 4.29Å; F105-D109 HydrophobicContact CE1-CB 3.95Å; F105-D109 PolarHBondContact O-N 2.93Å; D109-G112 WeakPolarHBondContact OD1-CA 3.29Å; D109-G112 PolarHBondContact OD1-N 3.47Å; D109-G112 WeakPolarHBondContact OD2-CA 3.17Å; D109-N113 PolarHBondContact OD1-N 2.74Å; D109-N113 PolarHBondContact OD2-N 3.23Å; D109-G114 WeakPolarHBondContact OD2-CA 3.37Å; D109-G114 PolarHBondContact OD2-N 2.8Å; D109-I116 HydrophobicContact CB-CG1 4.3Å
110L86.1Confident87.9Confident47 Ų4745.6 Ų45.625%0.24626%0.257CS..SBendtrans-82.7-34.6-172.3-55.8-174.2000112.9R70 Y108 E120 E123 I124R70-L110 VanDerWaalsContact NH1-CD2 3.3Å; R70-L110 PolarHBondContact NH1-O 3.42Å; R70-L110 VanDerWaalsContact NH1-O 3.11Å; Y108-L110 PolarHBondContact O-N 2.89Å; L110-E120 WeakPolarHBondContact CA-OE1 3.28Å; L110-E120 HydrophobicContact CB-CG 3.94Å; L110-E120 WeakPolarHBondContact CB-OE1 3.49Å; L110-E120 HydrophobicContact CD1-CB 4.21Å; L110-E120 HydrophobicContact CD1-CG 3.98Å; L110-E120 HydrophobicContact CG-CB 3.92Å; L110-E120 HydrophobicContact CG-CG 3.75Å; L110-E120 PolarHBondContact N-OE1 3.26Å; L110-E123 HydrophobicContact CD1-CB 4.17Å; L110-E123 HydrophobicContact CD1-CG 4.43Å; L110-I124 HydrophobicContact CD2-CD1 3.78Å; L110-I124 HydrophobicContact CD2-CG1 4.2Å
111D87.4Confident88.3Confident107 Ų10742.7 Ų42.757%0.57225%0.245SC*.SBendtrans-97.2-8.1-178.872.2-118.5000113.9N113 E120D111-N113 VanDerWaalsContact CG-ND2 3.31Å; D111-N113 PolarHBondContact OD1-ND2 3.02Å; D111-N113 VanDerWaalsContact OD1-ND2 3.14Å; D111-N113 WeakPolarHBondContact OD2-CB 3.28Å; D111-N113 PolarHBondContact OD2-N 2.92Å; D111-N113 PolarHBondContact OD2-ND2 3.4Å; D111-E120 PolarHBondContact N-OE1 2.92Å
112G86.3Confident88.5Confident60 Ų6044.3 Ų44.362%0.61925%0.253SS*.  trans77.820.9172.900000113.5D109 G114D109-G112 WeakPolarHBondContact OD1-CA 3.29Å; D109-G112 PolarHBondContact OD1-N 3.47Å; D109-G112 WeakPolarHBondContact OD2-CA 3.17Å; G112-G114 PolarHBondContact O-N 2.93Å
113N89.5Confident88.6Confident72 Ų7242.5 Ų42.539%0.38525%0.246SC..SBendtrans-77.8-5.5-179.565.132.3000113.6D109 D111 Y115D109-N113 PolarHBondContact OD1-N 2.74Å; D109-N113 PolarHBondContact OD2-N 3.23Å; D111-N113 VanDerWaalsContact CG-ND2 3.31Å; D111-N113 PolarHBondContact OD1-ND2 3.02Å; D111-N113 VanDerWaalsContact OD1-ND2 3.14Å; D111-N113 WeakPolarHBondContact OD2-CB 3.28Å; D111-N113 PolarHBondContact OD2-N 2.92Å; D111-N113 PolarHBondContact OD2-ND2 3.4Å; N113-Y115 WeakPolarHBondContact OD1-CA 3.06Å; N113-Y115 WeakPolarHBondContact OD1-CB 3.11Å; N113-Y115 PolarHBondContact OD1-N 2.86Å; N113-Y115 PolarHBondContact OD1-O 2.85Å
114G90.6Very high88.6Confident33 Ų3339.9 Ų39.934%0.3424%0.236SC..SBendtrans86.89.5-178.800000114.6F105 D109 G112F105-G114 VanDerWaalsContact CZ-O 3.26Å; F105-G114 WeakPolarHBondContact CZ-O 3.46Å; D109-G114 WeakPolarHBondContact OD2-CA 3.37Å; D109-G114 PolarHBondContact OD2-N 2.8Å; G112-G114 PolarHBondContact O-N 2.93Å
115Y93.4Very high88.6Confident106 Ų10639.4 Ų39.442%0.41623%0.232SC..EExtended strand (participates in β ladder)trans-132.5149.3176.5-61.1-91.3000109.8N113 E163 L164N113-Y115 WeakPolarHBondContact OD1-CA 3.06Å; N113-Y115 WeakPolarHBondContact OD1-CB 3.11Å; N113-Y115 PolarHBondContact OD1-N 2.86Å; N113-Y115 PolarHBondContact OD1-O 2.85Å; Y115-E163 HydrophobicContact CD1-CB 4.4Å; Y115-L164 WeakPolarHBondContact CA-O 3.45Å
116I92.7Very high88.5Confident0 Ų041.3 Ų41.30%024%0.241CC..EExtended strand (participates in β ladder)trans-106.2114.8172.3-55.7159.6000108.4F105 Y108 D109 E120 M121 F153 E163 L164 F169F105-I116 HydrophobicContact CD2-CD1 3.36Å; F105-I116 HydrophobicContact CD2-CG1 4Å; F105-I116 HydrophobicContact CE1-CG1 4.49Å; F105-I116 HydrophobicContact CE2-CD1 3.39Å; F105-I116 HydrophobicContact CE2-CG1 3.59Å; F105-I116 HydrophobicContact CG-CD1 4.11Å; F105-I116 HydrophobicContact CZ-CD1 4.15Å; F105-I116 HydrophobicContact CZ-CG1 3.86Å; Y108-I116 VanDerWaalsContact CB-CD1 3.5Å; Y108-I116 HydrophobicContact CG-CD1 4.34Å; D109-I116 HydrophobicContact CB-CG1 4.3Å; I116-E120 HydrophobicContact CG2-CB 4.25Å; I116-M121 HydrophobicContact CG2-CB 4.06Å; I116-M121 HydrophobicContact CG2-CE 3.98Å; I116-F153 WeakPolarHBondContact O-CZ 3.42Å; I116-E163 CarbonylContact O-C 3.58Å; I116-E163 WeakPolarHBondContact O-CA 3.47Å; I116-L164 HydrophobicContact CB-CB 4.22Å; I116-L164 PolarHBondContact N-O 3.41Å; I116-L164 PolarHBondContact O-N 3Å; I116-F169 HydrophobicContact CD1-CD2 3.8Å; I116-F169 HydrophobicContact CD1-CE2 4.07Å; I116-F169 HydrophobicContact CD1-CG 4.36Å
117S93.4Very high88.2Confident28 Ų2839 Ų3920%0.19623%0.226CC..EExtended strand (participates in β ladder)trans-77.6160.5171.970.30000111.7A119 E120 M121S117-A119 PolarHBondContact O-N 3.14Å; S117-E120 VanDerWaalsContact CB-OE2 3.28Å; S117-E120 WeakPolarHBondContact CB-OE2 3.47Å; S117-E120 PolarHBondContact N-OE2 3.48Å; S117-E120 PolarHBondContact O-N 3.03Å; S117-E120 WeakPolarHBondContact OG-CG 3.05Å; S117-E120 PolarHBondContact OG-N 3.24Å; S117-E120 PolarHBondContact OG-OE2 2.96Å; S117-M121 PolarHBondContact O-N 3.03Å
118K90.7Very high87.9Confident83 Ų8338.7 Ų38.736%0.36122%0.224SC..Hα-helixtrans-57.4-35.2174.9-71.9-169.7176.9-1640112.8L122 E150 F153K118-L122 VanDerWaalsContact O-CB 3.3Å; K118-L122 WeakPolarHBondContact O-CB 3.47Å; K118-L122 PolarHBondContact O-N 3.05Å; K118-E150 IonicContact NZ-OE1 2.81Å; K118-E150 IonicContact NZ-OE2 2.72Å; K118-E150 PolarHBondContact NZ-OE2 3.25Å; K118-F153 HydrophobicContact CB-CE2 4.38Å; K118-F153 HydrophobicContact CB-CZ 4.25Å; K118-F153 HydrophobicContact CD-CD1 4.41Å; K118-F153 HydrophobicContact CD-CG 4.49Å; K118-F153 HydrophobicContact CG-CD1 3.7Å; K118-F153 HydrophobicContact CG-CD2 3.98Å; K118-F153 HydrophobicContact CG-CE1 3.57Å; K118-F153 HydrophobicContact CG-CE2 3.87Å; K118-F153 HydrophobicContact CG-CG 3.9Å; K118-F153 HydrophobicContact CG-CZ 3.66Å
119A91.3Very high87.3Confident65 Ų6539.7 Ų39.754%0.53723%0.228SC..Hα-helixtrans-67.1-45179.800000111S117 L122 E123S117-A119 PolarHBondContact O-N 3.14Å; A119-L122 PolarHBondContact O-N 3.23Å; A119-E123 WeakPolarHBondContact O-CG 3.22Å; A119-E123 PolarHBondContact O-N 3.32Å
120E91.2Very high86.7Confident11 Ų1144.3 Ų44.35%0.05125%0.247CC..Hα-helixtrans-65-44178.5-70.3171.5117.100112.4Y108 L110 D111 I116 S117 L122 E123 I124Y108-E120 WeakPolarHBondContact O-CB 3.43Å; L110-E120 WeakPolarHBondContact CA-OE1 3.28Å; L110-E120 HydrophobicContact CB-CG 3.94Å; L110-E120 WeakPolarHBondContact CB-OE1 3.49Å; L110-E120 HydrophobicContact CD1-CB 4.21Å; L110-E120 HydrophobicContact CD1-CG 3.98Å; L110-E120 HydrophobicContact CG-CB 3.92Å; L110-E120 HydrophobicContact CG-CG 3.75Å; L110-E120 PolarHBondContact N-OE1 3.26Å; D111-E120 PolarHBondContact N-OE1 2.92Å; I116-E120 HydrophobicContact CG2-CB 4.25Å; S117-E120 VanDerWaalsContact CB-OE2 3.28Å; S117-E120 WeakPolarHBondContact CB-OE2 3.47Å; S117-E120 PolarHBondContact N-OE2 3.48Å; S117-E120 PolarHBondContact O-N 3.03Å; S117-E120 WeakPolarHBondContact OG-CG 3.05Å; S117-E120 PolarHBondContact OG-N 3.24Å; S117-E120 PolarHBondContact OG-OE2 2.96Å; E120-L122 VanDerWaalsContact C-N 3.3Å; E120-L122 PolarHBondContact O-N 3.41Å; E120-E123 PolarHBondContact O-N 3.25Å; E120-I124 PolarHBondContact O-N 3Å
121M89.1Confident86Confident1 Ų142.3 Ų42.31%0.00524%0.237CC..Hα-helixtrans-57.9-45.3173-176.76968.600111.4Y108 I116 S117 E123 I124 V125 T149 I152 F153 L164Y108-M121 HydrophobicContact CD1-CE 4.07Å; Y108-M121 HydrophobicContact CD1-SD 3.43Å; Y108-M121 WeakPolarHBondContact CD1-SD 3.31Å; Y108-M121 HydrophobicContact CE1-CE 4.45Å; Y108-M121 HydrophobicContact CE1-SD 3.41Å; Y108-M121 WeakPolarHBondContact CE1-SD 3.17Å; Y108-M121 HydrophobicContact CG-SD 4.4Å; I116-M121 HydrophobicContact CG2-CB 4.06Å; I116-M121 HydrophobicContact CG2-CE 3.98Å; S117-M121 PolarHBondContact O-N 3.03Å; M121-E123 PolarHBondContact O-N 3.49Å; M121-I124 PolarHBondContact O-N 3.38Å; M121-V125 HydrophobicContact CG-CG2 4.28Å; M121-V125 WeakPolarHBondContact O-CB 3.15Å; M121-V125 WeakPolarHBondContact O-CG2 3.45Å; M121-V125 PolarHBondContact O-N 2.84Å; M121-V125 HydrophobicContact SD-CG2 4.27Å; M121-T149 HydrophobicContact CB-CG2 3.93Å; M121-T149 HydrophobicContact CG-CG2 3.71Å; M121-I152 HydrophobicContact CE-CG2 3.93Å; M121-I152 HydrophobicContact SD-CD1 4.16Å; M121-I152 HydrophobicContact SD-CG2 4.41Å; M121-F153 HydrophobicContact CB-CE2 3.69Å; M121-F153 HydrophobicContact CB-CZ 4.46Å; M121-F153 HydrophobicContact CE-CE2 4.27Å; M121-F153 HydrophobicContact CG-CD2 4.49Å; M121-F153 HydrophobicContact CG-CE2 3.92Å; M121-L164 HydrophobicContact CE-CD1 3.77Å
122L88.8Confident85.1Confident39 Ų3938 Ų3820%0.20421%0.214CC..Hα-helixtrans-62.2-43.2-179.5-177.663.1000111.8K118 A119 E120 I124 V125 Q126 P145 E146 T149K118-L122 VanDerWaalsContact O-CB 3.3Å; K118-L122 WeakPolarHBondContact O-CB 3.47Å; K118-L122 PolarHBondContact O-N 3.05Å; A119-L122 PolarHBondContact O-N 3.23Å; E120-L122 VanDerWaalsContact C-N 3.3Å; E120-L122 PolarHBondContact O-N 3.41Å; L122-I124 PolarHBondContact O-N 3.27Å; L122-V125 PolarHBondContact O-N 3.15Å; L122-Q126 HydrophobicContact CD1-CG 4.13Å; L122-Q126 HydrophobicContact CG-CG 4.26Å; L122-Q126 WeakPolarHBondContact O-CB 3.37Å; L122-Q126 VanDerWaalsContact O-CG 3.24Å; L122-Q126 WeakPolarHBondContact O-CG 3.35Å; L122-Q126 PolarHBondContact O-N 3.22Å; L122-P145 HydrophobicContact CD1-CB 3.94Å; L122-P145 HydrophobicContact CD1-CG 4.42Å; L122-E146 HydrophobicContact CD1-CB 4.47Å; L122-E146 HydrophobicContact CD1-CG 3.98Å; L122-E146 HydrophobicContact CD2-CG 4.37Å; L122-T149 HydrophobicContact CB-CG2 4.4Å
123E88.3Confident83.9Confident78 Ų7839.1 Ų39.136%0.36421%0.212SC..Hα-helixtrans-58.2-46.8178.5-75.1-67.7103.100111.7L110 A119 E120 M121 Q126 A127L110-E123 HydrophobicContact CD1-CB 4.17Å; L110-E123 HydrophobicContact CD1-CG 4.43Å; A119-E123 WeakPolarHBondContact O-CG 3.22Å; A119-E123 PolarHBondContact O-N 3.32Å; E120-E123 PolarHBondContact O-N 3.25Å; M121-E123 PolarHBondContact O-N 3.49Å; E123-Q126 PolarHBondContact O-N 3.33Å; E123-A127 PolarHBondContact O-N 3.22Å
124I84.6Confident82.4Confident0 Ų039.6 Ų39.60%022%0.222CC..Hα-helixtrans-66.3-46.1177.8-60-56.4000111.3H67 Y108 L110 E120 M121 L122 Q126 A127 I128H67-I124 HydrophobicContact CB-CD1 3.79Å; H67-I124 VanDerWaalsContact CD2-CD1 3.49Å; H67-I124 WeakPolarHBondContact CD2-CD1 3.19Å; H67-I124 WeakPolarHBondContact ND1-CD1 3.43Å; Y108-I124 HydrophobicContact CD1-CB 3.7Å; Y108-I124 HydrophobicContact CD1-CG1 3.81Å; Y108-I124 HydrophobicContact CD1-CG2 3.85Å; Y108-I124 HydrophobicContact CE1-CB 3.57Å; Y108-I124 HydrophobicContact CE1-CG1 4.18Å; Y108-I124 HydrophobicContact CE1-CG2 3.33Å; Y108-I124 HydrophobicContact CE2-CG2 4.37Å; Y108-I124 HydrophobicContact CG-CG1 4.37Å; L110-I124 HydrophobicContact CD2-CD1 3.78Å; L110-I124 HydrophobicContact CD2-CG1 4.2Å; E120-I124 PolarHBondContact O-N 3Å; M121-I124 PolarHBondContact O-N 3.38Å; L122-I124 PolarHBondContact O-N 3.27Å; I124-Q126 VanDerWaalsContact C-N 3.29Å; I124-Q126 PolarHBondContact O-N 3.18Å; I124-A127 WeakPolarHBondContact O-CB 3.09Å; I124-A127 PolarHBondContact O-N 3.14Å; I124-A127 VanDerWaalsContact O-N 3.14Å; I124-I128 HydrophobicContact CG2-CD1 3.95Å; I124-I128 HydrophobicContact CG2-CG1 4.45Å; I124-I128 WeakPolarHBondContact O-CG1 3.37Å; I124-I128 PolarHBondContact O-N 2.79Å
125V83.1Confident80.6Confident2 Ų242 Ų421%0.01223%0.23CC..Hα-helixtrans-61.3-40.3179176.30000110.3M121 L122 I128 Y129 P145 R148M121-V125 HydrophobicContact CG-CG2 4.28Å; M121-V125 WeakPolarHBondContact O-CB 3.15Å; M121-V125 WeakPolarHBondContact O-CG2 3.45Å; M121-V125 PolarHBondContact O-N 2.84Å; M121-V125 HydrophobicContact SD-CG2 4.27Å; L122-V125 PolarHBondContact O-N 3.15Å; V125-I128 PolarHBondContact O-N 3.19Å; V125-Y129 HydrophobicContact CG1-CD2 3.83Å; V125-Y129 HydrophobicContact CG1-CE2 3.65Å; V125-Y129 WeakPolarHBondContact O-CD2 3.37Å; V125-Y129 PolarHBondContact O-N 3.48Å; V125-P145 HydrophobicContact CB-CB 4.4Å; V125-P145 HydrophobicContact CG1-CB 3.72Å; V125-R148 HydrophobicContact CG1-CB 4.31Å; V125-R148 HydrophobicContact CG1-CG 4.29Å
126Q84.1Confident79.1Confident52 Ų5239.8 Ų39.824%0.24322%0.224CC..Hα-helixtrans-62.4-42.2174.3-77-177.93.600112.5L122 E123 I124 I128 Y129 K130 P145L122-Q126 HydrophobicContact CD1-CG 4.13Å; L122-Q126 HydrophobicContact CG-CG 4.26Å; L122-Q126 WeakPolarHBondContact O-CB 3.37Å; L122-Q126 VanDerWaalsContact O-CG 3.24Å; L122-Q126 WeakPolarHBondContact O-CG 3.35Å; L122-Q126 PolarHBondContact O-N 3.22Å; E123-Q126 PolarHBondContact O-N 3.33Å; I124-Q126 VanDerWaalsContact C-N 3.29Å; I124-Q126 PolarHBondContact O-N 3.18Å; Q126-I128 VanDerWaalsContact C-N 3.35Å; Q126-Y129 PolarHBondContact O-N 3.18Å; Q126-K130 WeakPolarHBondContact O-CG 3.47Å; Q126-K130 PolarHBondContact O-N 2.71Å; Q126-P145 HydrophobicContact CG-CB 3.67Å; Q126-P145 HydrophobicContact CG-CG 3.61Å
127A81.1Confident77.4Confident3 Ų349.7 Ų49.73%0.02527%0.267CS..Hα-helixtrans-61.7-43.517600000111.5K63 F64 E123 I124 K130 M131K63-A127 HydrophobicContact CB-CB 4.14Å; F64-A127 HydrophobicContact CB-CB 4.5Å; E123-A127 PolarHBondContact O-N 3.22Å; I124-A127 WeakPolarHBondContact O-CB 3.09Å; I124-A127 PolarHBondContact O-N 3.14Å; I124-A127 VanDerWaalsContact O-N 3.14Å; A127-K130 PolarHBondContact O-N 3.4Å; A127-M131 PolarHBondContact O-N 3.49Å
128I77.5Confident75.8Confident5 Ų551 Ų513%0.02627%0.271CS..Hα-helixtrans-61-47174.6-65.5167.2000110.2F64 I124 V125 Q126 K130 M131 V132F64-I128 HydrophobicContact CD2-CG1 3.74Å; F64-I128 HydrophobicContact CE2-CD1 4.04Å; F64-I128 HydrophobicContact CE2-CG1 3.55Å; F64-I128 HydrophobicContact CZ-CG1 4.49Å; I124-I128 HydrophobicContact CG2-CD1 3.95Å; I124-I128 HydrophobicContact CG2-CG1 4.45Å; I124-I128 WeakPolarHBondContact O-CG1 3.37Å; I124-I128 PolarHBondContact O-N 2.79Å; V125-I128 PolarHBondContact O-N 3.19Å; Q126-I128 VanDerWaalsContact C-N 3.35Å; I128-K130 VanDerWaalsContact C-N 3.32Å; I128-K130 PolarHBondContact O-N 3.45Å; I128-M131 WeakPolarHBondContact O-CB 3.36Å; I128-M131 PolarHBondContact O-N 3.04Å; I128-V132 HydrophobicContact CG2-CG1 4.3Å; I128-V132 HydrophobicContact CG2-CG2 4.37Å; I128-V132 VanDerWaalsContact O-CG2 3.31Å; I128-V132 WeakPolarHBondContact O-CG2 3.49Å; I128-V132 PolarHBondContact O-N 2.98Å
129Y75.7Confident74.4Confident28 Ų2850.3 Ų50.311%0.1127%0.274CS..Hα-helixtrans-59.1-42.1179.5-89.1-121000111.7V125 Q126 M131 V132 S133 M138 E142 R148V125-Y129 HydrophobicContact CG1-CD2 3.83Å; V125-Y129 HydrophobicContact CG1-CE2 3.65Å; V125-Y129 WeakPolarHBondContact O-CD2 3.37Å; V125-Y129 PolarHBondContact O-N 3.48Å; Q126-Y129 PolarHBondContact O-N 3.18Å; Y129-M131 VanDerWaalsContact C-N 3.3Å; Y129-M131 PolarHBondContact O-N 3.04Å; Y129-V132 PolarHBondContact O-N 3.29Å; Y129-S133 WeakPolarHBondContact O-CA 3.21Å; Y129-S133 WeakPolarHBondContact O-CB 3.38Å; Y129-S133 PolarHBondContact O-N 3.43Å; Y129-S133 PolarHBondContact O-OG 3.42Å; Y129-M138 HydrophobicContact CE1-CG 4.06Å; Y129-E142 WeakPolarHBondContact CE1-O 3.41Å; Y129-E142 PolarHBondContact OH-O 2.87Å; Y129-R148 VanDerWaalsContact CE2-NH1 3.31Å; Y129-R148 WeakPolarHBondContact OH-CD 3.49Å; Y129-R148 PolarHBondContact OH-NH1 3.34Å
130K76.3Confident72.8Confident111 Ų11155.8 Ų55.848%0.48329%0.289SS..Hα-helixtrans-65.2-33175.2-73.2179.7178.5179.20113.2Q126 A127 I128Q126-K130 WeakPolarHBondContact O-CG 3.47Å; Q126-K130 PolarHBondContact O-N 2.71Å; A127-K130 PolarHBondContact O-N 3.4Å; I128-K130 VanDerWaalsContact C-N 3.32Å; I128-K130 PolarHBondContact O-N 3.45Å
131M70.8Confident71.3Confident5 Ų559.7 Ų59.73%0.02531%0.31CS..Hα-helixtrans-72.7-41.6177-173.6179.670.800111.8F56 G59 A61 F64 A127 I128 Y129 C185F56-M131 HydrophobicContact CD1-SD 4.19Å; F56-M131 HydrophobicContact CD2-SD 4.48Å; F56-M131 HydrophobicContact CE1-CE 4.37Å; F56-M131 HydrophobicContact CE1-SD 4.5Å; F56-M131 HydrophobicContact CG-SD 4.18Å; G59-M131 WeakPolarHBondContact CA-O 3.44Å; A61-M131 HydrophobicContact CB-CG 4.27Å; A61-M131 HydrophobicContact CB-SD 4.23Å; F64-M131 HydrophobicContact CB-SD 4.1Å; F64-M131 HydrophobicContact CD1-CE 4.07Å; F64-M131 HydrophobicContact CD1-SD 3.79Å; F64-M131 HydrophobicContact CE1-CE 4.32Å; F64-M131 HydrophobicContact CG-CE 4.36Å; F64-M131 HydrophobicContact CG-SD 4.07Å; A127-M131 PolarHBondContact O-N 3.49Å; I128-M131 WeakPolarHBondContact O-CB 3.36Å; I128-M131 PolarHBondContact O-N 3.04Å; Y129-M131 VanDerWaalsContact C-N 3.3Å; Y129-M131 PolarHBondContact O-N 3.04Å; M131-C185 WeakPolarHBondContact CE-SG 3.2Å
132V68Low70.1Confident16 Ų1660.7 Ų60.710%0.09732%0.315CS..Hα-helixtrans-99.6-10.2-172.9-52.70000114.4I128 Y129 S134 V135 M136 M138I128-V132 HydrophobicContact CG2-CG1 4.3Å; I128-V132 HydrophobicContact CG2-CG2 4.37Å; I128-V132 VanDerWaalsContact O-CG2 3.31Å; I128-V132 WeakPolarHBondContact O-CG2 3.49Å; I128-V132 PolarHBondContact O-N 2.98Å; Y129-V132 PolarHBondContact O-N 3.29Å; V132-S134 PolarHBondContact O-N 3.06Å; V132-S134 VanDerWaalsContact O-N 3.08Å; V132-V135 PolarHBondContact O-N 2.93Å; V132-M136 HydrophobicContact CB-CB 4.49Å; V132-M136 HydrophobicContact CB-CG 4.4Å; V132-M136 HydrophobicContact CB-SD 4.37Å; V132-M136 PolarHBondContact O-N 3.21Å; V132-M138 HydrophobicContact CB-CE 4.49Å; V132-M138 HydrophobicContact CG2-CE 3.3Å
133S61.9Low69.1Low83 Ų8361.6 Ų61.658%0.5832%0.324SS*.THydrogen-bonded Turntrans-59.1-25.4-17656.70000113.7Y129 V135Y129-S133 WeakPolarHBondContact O-CA 3.21Å; Y129-S133 WeakPolarHBondContact O-CB 3.38Å; Y129-S133 PolarHBondContact O-N 3.43Å; Y129-S133 PolarHBondContact O-OG 3.42Å; S133-V135 VanDerWaalsContact C-N 3.33Å
134S57.1Low68.8Low83 Ų8360 Ų6058%0.5832%0.32SS*.THydrogen-bonded Turntrans-79.2-16.4177-47.90000113.2Y58 V132Y58-S134 WeakPolarHBondContact O-CB 3.39Å; Y58-S134 PolarHBondContact O-OG 3.31Å; V132-S134 PolarHBondContact O-N 3.06Å; V132-S134 VanDerWaalsContact O-N 3.08Å
135V54.8Low68.6Low84 Ų8461 Ų6151%0.50933%0.327SS..THydrogen-bonded Turntrans-123.5-26.4-165.8-1690000112.9Y58 V132 S133Y58-V135 HydrophobicContact CG-CG2 4.45Å; V132-V135 PolarHBondContact O-N 2.93Å; S133-V135 VanDerWaalsContact C-N 3.33Å
136M60.5Low68.8Low58 Ų5865.7 Ų65.729%0.28635%0.348SS..  trans-120.2132.7-176.5-70-169176.300112.8V132 M138 A190V132-M136 HydrophobicContact CB-CB 4.49Å; V132-M136 HydrophobicContact CB-CG 4.4Å; V132-M136 HydrophobicContact CB-SD 4.37Å; V132-M136 PolarHBondContact O-N 3.21Å; M136-M138 HydrophobicContact CB-CE 4.1Å; M136-M138 HydrophobicContact SD-CE 4.15Å; M136-A190 HydrophobicContact CE-CB 3.3Å
137K57.6Low68.8Low209 Ų20968.8 Ų68.891%0.90936%0.361SS*.  trans-84112162.2-79.5-174.3176.6-179.20109.1
138M60.1Low68.8Low56 Ų5669.2 Ų69.228%0.27636%0.362SS..  trans-76.8144.2175-64.3-66.4171.500110.6Y129 V132 M136Y129-M138 HydrophobicContact CE1-CG 4.06Å; V132-M138 HydrophobicContact CB-CE 4.49Å; V132-M138 HydrophobicContact CG2-CE 3.3Å; M136-M138 HydrophobicContact CB-CE 4.1Å; M136-M138 HydrophobicContact SD-CE 4.15Å
139P60.3Low69.3Low68 Ų6869.3 Ų69.344%0.44236%0.363SS..  trans-64.6151.7173.527.1-33.4000111.5D141 E142 S143P139-D141 VanDerWaalsContact C-N 3.25Å; P139-D141 PolarHBondContact O-N 3.4Å; P139-E142 HydrophobicContact CG-CB 4.33Å; P139-E142 CarbonylContact O-C 3.34Å; P139-E142 PolarHBondContact O-N 3.01Å; P139-S143 PolarHBondContact O-N 2.88Å; P139-S143 VanDerWaalsContact O-N 3.15Å
140E59.2Low69.8Low179 Ų17972.2 Ų72.284%0.83638%0.377SS*.G310 helixtrans-59.8-30.8-171.3-79.1-17877.800114E142 S143E140-E142 VanDerWaalsContact C-N 3.25Å; E140-E142 PolarHBondContact O-N 3.2Å; E140-S143 VanDerWaalsContact O-CB 3.26Å; E140-S143 WeakPolarHBondContact O-CB 3.48Å; E140-S143 PolarHBondContact O-N 3.14Å; E140-S143 PolarHBondContact O-OG 2.98Å
141D58.7Low70.2Confident93 Ų9369.2 Ų69.250%0.49736%0.364SS..G310 helixtrans-73.8-14.7177.764.5-61.9000113.6P139 K151P139-D141 VanDerWaalsContact C-N 3.25Å; P139-D141 PolarHBondContact O-N 3.4Å; D141-K151 IonicContact OD2-NZ 3.9Å; D141-K151 PolarHBondContact OD2-NZ 3.39Å
142E64.4Low70.9Confident22 Ų2269.5 Ų69.510%0.10337%0.366CS..G310 helixtrans-120.925.3174.5-65.3179.767.700111.1Y129 P139 E140 T144 R148 K151Y129-E142 WeakPolarHBondContact CE1-O 3.41Å; Y129-E142 PolarHBondContact OH-O 2.87Å; P139-E142 HydrophobicContact CG-CB 4.33Å; P139-E142 CarbonylContact O-C 3.34Å; P139-E142 PolarHBondContact O-N 3.01Å; E140-E142 VanDerWaalsContact C-N 3.25Å; E140-E142 PolarHBondContact O-N 3.2Å; E142-T144 PolarHBondContact O-N 3.42Å; E142-R148 WeakPolarHBondContact OE1-CD 3.35Å; E142-R148 IonicContact OE1-NE 3.74Å; E142-K151 HydrophobicContact CG-CD 4.26Å; E142-K151 IonicContact OE2-NZ 3.46Å; E142-K151 PolarHBondContact OE2-NZ 3.33Å
143S68.3Low71.9Confident58 Ų5868.9 Ų68.941%0.40636%0.362SS..SBendtrans-60.1-18.7-17844.80000114.8P139 E140P139-S143 PolarHBondContact O-N 2.88Å; P139-S143 VanDerWaalsContact O-N 3.15Å; E140-S143 VanDerWaalsContact O-CB 3.26Å; E140-S143 WeakPolarHBondContact O-CB 3.48Å; E140-S143 PolarHBondContact O-N 3.14Å; E140-S143 PolarHBondContact O-OG 2.98Å
144T80.6Confident73.1Confident46 Ų4673.3 Ų73.328%0.28237%0.366SS..SBendtrans-135.3146.1-177.257.20000110.7E142 E146 K147 R148E142-T144 PolarHBondContact O-N 3.42Å; T144-E146 WeakPolarHBondContact CB-OE2 3.49Å; T144-E146 PolarHBondContact O-N 3.43Å; T144-K147 PolarHBondContact O-N 3.34Å; T144-K147 WeakPolarHBondContact OG1-CB 3.37Å; T144-K147 WeakPolarHBondContact OG1-CD 3.02Å; T144-K147 WeakPolarHBondContact OG1-CG 3.47Å; T144-K147 PolarHBondContact OG1-N 2.96Å; T144-R148 PolarHBondContact O-N 3.47Å
145P81.1Confident74.4Confident21 Ų2173.8 Ų73.814%0.13636%0.359CS..Hα-helixtrans-61-30.417925.1-33000112.3L122 V125 Q126 R148 T149L122-P145 HydrophobicContact CD1-CB 3.94Å; L122-P145 HydrophobicContact CD1-CG 4.42Å; V125-P145 HydrophobicContact CB-CB 4.4Å; V125-P145 HydrophobicContact CG1-CB 3.72Å; Q126-P145 HydrophobicContact CG-CB 3.67Å; Q126-P145 HydrophobicContact CG-CG 3.61Å; P145-R148 PolarHBondContact O-N 2.82Å; P145-T149 WeakPolarHBondContact O-CB 3.33Å; P145-T149 PolarHBondContact O-N 3.46Å; P145-T149 PolarHBondContact O-OG1 3.01Å
146E86.9Confident76Confident100 Ų10069.9 Ų69.947%0.46734%0.335SS..Hα-helixtrans-67.1-48.9176.7-61.878.2-173.800111.9L122 T144 R148 T149 E150L122-E146 HydrophobicContact CD1-CB 4.47Å; L122-E146 HydrophobicContact CD1-CG 3.98Å; L122-E146 HydrophobicContact CD2-CG 4.37Å; T144-E146 WeakPolarHBondContact CB-OE2 3.49Å; T144-E146 PolarHBondContact O-N 3.43Å; E146-R148 PolarHBondContact O-N 2.81Å; E146-T149 PolarHBondContact O-N 2.77Å; E146-E150 PolarHBondContact O-N 3.37Å
147K83.9Confident77.5Confident116 Ų11668.2 Ų68.250%0.50433%0.327SS..Hα-helixtrans-60.6-38.5177.2-75.1178.8-176.3175.90111.6T144 K151T144-K147 PolarHBondContact O-N 3.34Å; T144-K147 WeakPolarHBondContact OG1-CB 3.37Å; T144-K147 WeakPolarHBondContact OG1-CD 3.02Å; T144-K147 WeakPolarHBondContact OG1-CG 3.47Å; T144-K147 PolarHBondContact OG1-N 2.96Å; K147-K151 WeakPolarHBondContact O-CB 3.33Å; K147-K151 PolarHBondContact O-N 2.97Å
148R82.2Confident79Confident12 Ų1262.7 Ų62.75%0.04531%0.311CS..Hα-helixtrans-67.8-45177.6-176.6163.4167.6174.8-6.2111.7V125 Y129 E142 T144 P145 E146 E150 K151 I152 L182V125-R148 HydrophobicContact CG1-CB 4.31Å; V125-R148 HydrophobicContact CG1-CG 4.29Å; Y129-R148 VanDerWaalsContact CE2-NH1 3.31Å; Y129-R148 WeakPolarHBondContact OH-CD 3.49Å; Y129-R148 PolarHBondContact OH-NH1 3.34Å; E142-R148 WeakPolarHBondContact OE1-CD 3.35Å; E142-R148 IonicContact OE1-NE 3.74Å; T144-R148 PolarHBondContact O-N 3.47Å; P145-R148 PolarHBondContact O-N 2.82Å; E146-R148 PolarHBondContact O-N 2.81Å; R148-E150 VanDerWaalsContact C-N 3.33Å; R148-E150 PolarHBondContact O-N 3.44Å; R148-K151 PolarHBondContact O-N 3.14Å; R148-I152 HydrophobicContact CG-CD1 4.17Å; R148-I152 WeakPolarHBondContact O-CG1 3.18Å; R148-I152 PolarHBondContact O-N 3.01Å; R148-L182 VanDerWaalsContact CZ-CD2 3.45Å
149T86.4Confident80.5Confident7 Ų764.3 Ų64.34%0.04332%0.321CS..Hα-helixtrans-57.3-47174.6-59.70000111.1M121 L122 P145 E146 K151 I152 F153M121-T149 HydrophobicContact CB-CG2 3.93Å; M121-T149 HydrophobicContact CG-CG2 3.71Å; L122-T149 HydrophobicContact CB-CG2 4.4Å; P145-T149 WeakPolarHBondContact O-CB 3.33Å; P145-T149 PolarHBondContact O-N 3.46Å; P145-T149 PolarHBondContact O-OG1 3.01Å; E146-T149 PolarHBondContact O-N 2.77Å; T149-K151 VanDerWaalsContact C-N 3.35Å; T149-K151 PolarHBondContact O-N 2.94Å; T149-I152 PolarHBondContact O-N 3.27Å; T149-F153 HydrophobicContact CG2-CD2 4.1Å; T149-F153 HydrophobicContact CG2-CE2 4.22Å; T149-F153 WeakPolarHBondContact O-CD2 3.32Å; T149-F153 PolarHBondContact O-N 3.26Å
150E87.2Confident81.9Confident90 Ų9071.5 Ų71.542%0.42134%0.339SS..Hα-helixtrans-65.1-36.8178.9-172.160.6-150.800112.6K118 E146 R148 R154K118-E150 IonicContact NZ-OE1 2.81Å; K118-E150 IonicContact NZ-OE2 2.72Å; K118-E150 PolarHBondContact NZ-OE2 3.25Å; E146-E150 PolarHBondContact O-N 3.37Å; R148-E150 VanDerWaalsContact C-N 3.33Å; R148-E150 PolarHBondContact O-N 3.44Å; E150-R154 VanDerWaalsContact O-CB 3.28Å; E150-R154 WeakPolarHBondContact O-CB 3.42Å; E150-R154 PolarHBondContact O-N 3.39Å
151K84.2Confident83.4Confident47 Ų4766.7 Ų66.720%0.20432%0.319CS..Hα-helixtrans-62.4-43.8175.1-174.7178.6178.1-179.60111.2D141 E142 K147 R148 T149 Q155D141-K151 IonicContact OD2-NZ 3.9Å; D141-K151 PolarHBondContact OD2-NZ 3.39Å; E142-K151 HydrophobicContact CG-CD 4.26Å; E142-K151 IonicContact OE2-NZ 3.46Å; E142-K151 PolarHBondContact OE2-NZ 3.33Å; K147-K151 WeakPolarHBondContact O-CB 3.33Å; K147-K151 PolarHBondContact O-N 2.97Å; R148-K151 PolarHBondContact O-N 3.14Å; T149-K151 VanDerWaalsContact C-N 3.35Å; T149-K151 PolarHBondContact O-N 2.94Å; K151-Q155 WeakPolarHBondContact O-CG 3.38Å; K151-Q155 PolarHBondContact O-N 2.84Å
152I85.1Confident84.9Confident12 Ų1263.6 Ų63.66%0.06231%0.309CS..Hα-helixtrans-61.8-53177.4-67.9167.3000110.2M121 R148 T149 R154 Q155 M156 L164M121-I152 HydrophobicContact CE-CG2 3.93Å; M121-I152 HydrophobicContact SD-CD1 4.16Å; M121-I152 HydrophobicContact SD-CG2 4.41Å; R148-I152 HydrophobicContact CG-CD1 4.17Å; R148-I152 WeakPolarHBondContact O-CG1 3.18Å; R148-I152 PolarHBondContact O-N 3.01Å; T149-I152 PolarHBondContact O-N 3.27Å; I152-R154 PolarHBondContact O-N 3.01Å; I152-Q155 PolarHBondContact O-N 3.44Å; I152-M156 HydrophobicContact CG2-CG 4.23Å; I152-M156 HydrophobicContact CG2-SD 3.49Å; I152-M156 WeakPolarHBondContact CG2-SD 3.47Å; I152-M156 WeakPolarHBondContact O-CG 3.22Å; I152-M156 PolarHBondContact O-N 3.1Å; I152-L164 HydrophobicContact CG2-CD1 4.32Å
153F88.8Confident86.3Confident3 Ų366.1 Ų66.11%0.01332%0.321CS..Hα-helixtrans-59-47.1-179.9-90.8-100.6000111.8I116 K118 M121 T149 Q155 M156 D157 G162 L164I116-F153 WeakPolarHBondContact O-CZ 3.42Å; K118-F153 HydrophobicContact CB-CE2 4.38Å; K118-F153 HydrophobicContact CB-CZ 4.25Å; K118-F153 HydrophobicContact CD-CD1 4.41Å; K118-F153 HydrophobicContact CD-CG 4.49Å; K118-F153 HydrophobicContact CG-CD1 3.7Å; K118-F153 HydrophobicContact CG-CD2 3.98Å; K118-F153 HydrophobicContact CG-CE1 3.57Å; K118-F153 HydrophobicContact CG-CE2 3.87Å; K118-F153 HydrophobicContact CG-CG 3.9Å; K118-F153 HydrophobicContact CG-CZ 3.66Å; M121-F153 HydrophobicContact CB-CE2 3.69Å; M121-F153 HydrophobicContact CB-CZ 4.46Å; M121-F153 HydrophobicContact CE-CE2 4.27Å; M121-F153 HydrophobicContact CG-CD2 4.49Å; M121-F153 HydrophobicContact CG-CE2 3.92Å; T149-F153 HydrophobicContact CG2-CD2 4.1Å; T149-F153 HydrophobicContact CG2-CE2 4.22Å; T149-F153 WeakPolarHBondContact O-CD2 3.32Å; T149-F153 PolarHBondContact O-N 3.26Å; F153-Q155 PolarHBondContact O-N 3.22Å; F153-M156 PolarHBondContact O-N 3.34Å; F153-D157 HydrophobicContact CD1-CB 4.27Å; F153-D157 WeakPolarHBondContact O-CB 3.41Å; F153-D157 PolarHBondContact O-N 3.45Å; F153-G162 WeakPolarHBondContact CE1-O 3.39Å; F153-L164 HydrophobicContact CD1-CD2 4.3Å; F153-L164 HydrophobicContact CD1-CG 4.14Å; F153-L164 HydrophobicContact CD2-CD1 4.32Å; F153-L164 HydrophobicContact CE1-CD1 4.33Å; F153-L164 HydrophobicContact CE1-CD2 4.35Å; F153-L164 HydrophobicContact CE1-CG 3.76Å; F153-L164 HydrophobicContact CE2-CD1 4.02Å; F153-L164 HydrophobicContact CE2-CG 4.34Å; F153-L164 HydrophobicContact CZ-CD1 4.02Å; F153-L164 HydrophobicContact CZ-CG 3.86Å
154R87.3Confident87.4Confident176 Ų17663.3 Ų63.366%0.66430%0.302SS*.Hα-helixtrans-57.9-26.3178.2-178.3175.457.3-150.6-7.6113.9E150 I152E150-R154 VanDerWaalsContact O-CB 3.28Å; E150-R154 WeakPolarHBondContact O-CB 3.42Å; E150-R154 PolarHBondContact O-N 3.39Å; I152-R154 PolarHBondContact O-N 3.01Å
155Q84.9Confident88Confident92 Ų9262.2 Ų62.243%0.4330%0.296SS..Hα-helixtrans-91.7-33.7180-72.2177.7-20.300113.2K151 I152 F153K151-Q155 WeakPolarHBondContact O-CG 3.38Å; K151-Q155 PolarHBondContact O-N 2.84Å; I152-Q155 PolarHBondContact O-N 3.44Å; F153-Q155 PolarHBondContact O-N 3.22Å
156M88.3Confident88.5Confident2 Ų264 Ų641%0.0130%0.304CS..Hα-helixtrans-101.4-35.5-171.5-57.3-175.110900113.3I152 F153 T158 L164 E168 F169 G172 A173 I179I152-M156 HydrophobicContact CG2-CG 4.23Å; I152-M156 HydrophobicContact CG2-SD 3.49Å; I152-M156 WeakPolarHBondContact CG2-SD 3.47Å; I152-M156 WeakPolarHBondContact O-CG 3.22Å; I152-M156 PolarHBondContact O-N 3.1Å; F153-M156 PolarHBondContact O-N 3.34Å; M156-T158 PolarHBondContact O-N 3.29Å; M156-T158 PolarHBondContact O-OG1 2.67Å; M156-T158 VanDerWaalsContact O-OG1 3.06Å; M156-L164 HydrophobicContact CB-CD1 4.18Å; M156-L164 HydrophobicContact CB-CD2 3.61Å; M156-L164 HydrophobicContact SD-CD1 4.2Å; M156-E168 WeakPolarHBondContact O-CB 3.42Å; M156-F169 HydrophobicContact CE-CD2 4.12Å; M156-F169 HydrophobicContact CE-CG 4.42Å; M156-F169 WeakPolarHBondContact CE-O 3.42Å; M156-F169 HydrophobicContact SD-CD2 4.32Å; M156-G172 VanDerWaalsContact CE-C 3.44Å; M156-A173 HydrophobicContact CE-CB 4.04Å; M156-I179 HydrophobicContact CE-CD1 4.12Å; M156-I179 HydrophobicContact CE-CG2 3.81Å; M156-I179 HydrophobicContact CG-CD1 3.98Å; M156-I179 HydrophobicContact SD-CD1 4.12Å; M156-I179 HydrophobicContact SD-CG2 4.21Å
157D91.3Very high88.7Confident23 Ų2367 Ų6712%0.12332%0.318CS..  trans-72.795.4-180-179.1-1.4000109F153 N159 R160 D161 G162 L164F153-D157 HydrophobicContact CD1-CB 4.27Å; F153-D157 WeakPolarHBondContact O-CB 3.41Å; F153-D157 PolarHBondContact O-N 3.45Å; D157-N159 PolarHBondContact OD1-OD1 3.48Å; D157-R160 WeakPolarHBondContact OD1-CA 3.32Å; D157-R160 PolarHBondContact OD1-N 3.15Å; D157-R160 WeakPolarHBondContact OD2-CA 3.3Å; D157-D161 PolarHBondContact OD1-N 3.2Å; D157-G162 WeakPolarHBondContact OD2-CA 3.47Å; D157-G162 PolarHBondContact OD2-N 3.22Å; D157-G162 VanDerWaalsContact OD2-N 3.14Å; D157-L164 HydrophobicContact CB-CD2 3.73Å
158T90Very high89.1Confident93 Ų9362.2 Ų62.257%0.57130%0.298SS*.SBendtrans-88.8-34.3-169.7-36.10000110.6M156 E168M156-T158 PolarHBondContact O-N 3.29Å; M156-T158 PolarHBondContact O-OG1 2.67Å; M156-T158 VanDerWaalsContact O-OG1 3.06Å; T158-E168 PolarHBondContact N-OE1 2.94Å
159N91.3Very high89.5Confident90 Ų9061.7 Ų61.748%0.48130%0.296SS..SBendtrans-85.6-14.3179.566.219.7000112.8D157 D161 E168D157-N159 PolarHBondContact OD1-OD1 3.48Å; N159-D161 VanDerWaalsContact C-N 3.32Å; N159-D161 VanDerWaalsContact CG-OD2 3.29Å; N159-D161 PolarHBondContact ND2-OD2 3.26Å; N159-D161 WeakPolarHBondContact OD1-CB 3.24Å; N159-D161 PolarHBondContact OD1-N 2.52Å; N159-D161 PolarHBondContact OD1-OD1 2.83Å; N159-D161 VanDerWaalsContact OD1-OD1 3.13Å; N159-D161 PolarHBondContact OD1-OD2 3.03Å; N159-E168 PolarHBondContact N-OE1 3.43Å; N159-E168 PolarHBondContact ND2-OE1 3.43Å
160R90.2Very high89.5Confident219 Ų21962.4 Ų62.483%0.82630%0.299SS*.  trans61.335.1-178.5-56.4-177.7-179.5175.60.4113.6D157 G162D157-R160 WeakPolarHBondContact OD1-CA 3.32Å; D157-R160 PolarHBondContact OD1-N 3.15Å; D157-R160 WeakPolarHBondContact OD2-CA 3.3Å; R160-G162 VanDerWaalsContact C-N 3.26Å
161D91.1Very high89.6Confident78 Ų7864.3 Ų64.342%0.41731%0.306SS..SBendtrans-79.6-11.4173.764.816.2000112.7D157 N159 E163D157-D161 PolarHBondContact OD1-N 3.2Å; N159-D161 VanDerWaalsContact C-N 3.32Å; N159-D161 VanDerWaalsContact CG-OD2 3.29Å; N159-D161 PolarHBondContact ND2-OD2 3.26Å; N159-D161 WeakPolarHBondContact OD1-CB 3.24Å; N159-D161 PolarHBondContact OD1-N 2.52Å; N159-D161 PolarHBondContact OD1-OD1 2.83Å; N159-D161 VanDerWaalsContact OD1-OD1 3.13Å; N159-D161 PolarHBondContact OD1-OD2 3.03Å; D161-E163 WeakPolarHBondContact OD1-CA 3.39Å; D161-E163 PolarHBondContact OD1-N 3.05Å
162G89Confident89.7Confident28 Ų2862.5 Ų62.529%0.28930%0.3SS..SBendtrans877.8179.200000113.9F153 D157 R160F153-G162 WeakPolarHBondContact CE1-O 3.39Å; D157-G162 WeakPolarHBondContact OD2-CA 3.47Å; D157-G162 PolarHBondContact OD2-N 3.22Å; D157-G162 VanDerWaalsContact OD2-N 3.14Å; R160-G162 VanDerWaalsContact C-N 3.26Å
163E93.5Very high89.7Confident75 Ų7562 Ų6235%0.3530%0.298SS..EExtended strand (participates in β ladder)trans-127.6159.4176.6-57.6-175.1112.300109Y115 I116 D161Y115-E163 HydrophobicContact CD1-CB 4.4Å; I116-E163 CarbonylContact O-C 3.58Å; I116-E163 WeakPolarHBondContact O-CA 3.47Å; D161-E163 WeakPolarHBondContact OD1-CA 3.39Å; D161-E163 PolarHBondContact OD1-N 3.05Å
164L92.4Very high89.4Confident0 Ų066.7 Ų66.70%032%0.318CS..EExtended strand (participates in β ladder)trans-112.1114.2174.2-63176.3000109.6F105 Y115 I116 M121 I152 F153 M156 D157F105-L164 WeakPolarHBondContact CE2-O 3.24Å; Y115-L164 WeakPolarHBondContact CA-O 3.45Å; I116-L164 HydrophobicContact CB-CB 4.22Å; I116-L164 PolarHBondContact N-O 3.41Å; I116-L164 PolarHBondContact O-N 3Å; M121-L164 HydrophobicContact CE-CD1 3.77Å; I152-L164 HydrophobicContact CG2-CD1 4.32Å; F153-L164 HydrophobicContact CD1-CD2 4.3Å; F153-L164 HydrophobicContact CD1-CG 4.14Å; F153-L164 HydrophobicContact CD2-CD1 4.32Å; F153-L164 HydrophobicContact CE1-CD1 4.33Å; F153-L164 HydrophobicContact CE1-CD2 4.35Å; F153-L164 HydrophobicContact CE1-CG 3.76Å; F153-L164 HydrophobicContact CE2-CD1 4.02Å; F153-L164 HydrophobicContact CE2-CG 4.34Å; F153-L164 HydrophobicContact CZ-CD1 4.02Å; F153-L164 HydrophobicContact CZ-CG 3.86Å; M156-L164 HydrophobicContact CB-CD1 4.18Å; M156-L164 HydrophobicContact CB-CD2 3.61Å; M156-L164 HydrophobicContact SD-CD1 4.2Å; D157-L164 HydrophobicContact CB-CD2 3.73Å
165S94Very high89.1Confident22 Ų2262.7 Ų62.715%0.15432%0.317CS..EExtended strand (participates in β ladder)trans-68.7158.6167.964.50000111.4E167 E168 F169S165-E167 PolarHBondContact O-N 3.02Å; S165-E168 WeakPolarHBondContact CB-OE2 3.28Å; S165-E168 PolarHBondContact N-OE2 3.42Å; S165-E168 VanDerWaalsContact N-OE2 3.16Å; S165-E168 PolarHBondContact O-N 3.25Å; S165-E168 WeakPolarHBondContact OG-CB 3.34Å; S165-E168 WeakPolarHBondContact OG-CG 3.39Å; S165-E168 PolarHBondContact OG-N 2.92Å; S165-E168 PolarHBondContact OG-OE2 3.29Å; S165-F169 WeakPolarHBondContact O-CB 3.16Å; S165-F169 PolarHBondContact O-N 3.25Å
166L90.9Very high88.6Confident58 Ų5860.6 Ų60.630%0.30431%0.309SS..Hα-helixtrans-54.8-37.3174.4179.464.4000112.3K102 F105 I170K102-L166 HydrophobicContact CG-CD1 4.13Å; K102-L166 HydrophobicContact CG-CD2 4.36Å; F105-L166 HydrophobicContact CB-CD1 3.64Å; F105-L166 HydrophobicContact CD1-CD1 3.88Å; F105-L166 HydrophobicContact CD2-CB 4.34Å; F105-L166 HydrophobicContact CD2-CD1 3.77Å; F105-L166 HydrophobicContact CE1-CB 4.4Å; F105-L166 VanDerWaalsContact CE2-CA 3.5Å; F105-L166 HydrophobicContact CE2-CB 4.16Å; F105-L166 HydrophobicContact CE2-CD1 4.42Å; F105-L166 HydrophobicContact CG-CD1 3.47Å; F105-L166 VanDerWaalsContact CG-CD1 3.47Å; F105-L166 HydrophobicContact CZ-CB 4.19Å; L166-I170 HydrophobicContact CD1-CD1 3.83Å; L166-I170 HydrophobicContact CD1-CG1 4.14Å; L166-I170 HydrophobicContact CD2-CD1 4.47Å; L166-I170 HydrophobicContact CG-CD1 3.83Å; L166-I170 HydrophobicContact CG-CG1 4.46Å; L166-I170 WeakPolarHBondContact O-CB 3.45Å; L166-I170 VanDerWaalsContact O-CG1 3.24Å; L166-I170 WeakPolarHBondContact O-CG1 3.16Å; L166-I170 PolarHBondContact O-N 2.86Å
167E91.7Very high87.7Confident164 Ų16464.7 Ų64.777%0.76634%0.336SS*.Hα-helixtrans-67.3-45.2179.1-64.9-171.679.700111.8S165 I170 K171S165-E167 PolarHBondContact O-N 3.02Å; E167-I170 PolarHBondContact O-N 3.11Å; E167-K171 WeakPolarHBondContact O-CB 3.3Å; E167-K171 PolarHBondContact O-N 2.91Å
168E92Very high86.6Confident16 Ų1666 Ų668%0.07535%0.347CS..Hα-helixtrans-63.5-42.5175.8-77.2168.6132.900111.7M156 T158 N159 S165 K171 G172M156-E168 WeakPolarHBondContact O-CB 3.42Å; T158-E168 PolarHBondContact N-OE1 2.94Å; N159-E168 PolarHBondContact N-OE1 3.43Å; N159-E168 PolarHBondContact ND2-OE1 3.43Å; S165-E168 WeakPolarHBondContact CB-OE2 3.28Å; S165-E168 PolarHBondContact N-OE2 3.42Å; S165-E168 VanDerWaalsContact N-OE2 3.16Å; S165-E168 PolarHBondContact O-N 3.25Å; S165-E168 WeakPolarHBondContact OG-CB 3.34Å; S165-E168 WeakPolarHBondContact OG-CG 3.39Å; S165-E168 PolarHBondContact OG-N 2.92Å; S165-E168 PolarHBondContact OG-OE2 3.29Å; E168-K171 PolarHBondContact O-N 3.17Å; E168-G172 PolarHBondContact O-N 2.84Å
169F89.2Confident85.5Confident1 Ų161.8 Ų61.80%0.00432%0.321CS..Hα-helixtrans-62.2-49.1176.3-175.1-95.4000112L101 A104 F105 Y108 I116 M156 S165 K171 A173 L183L101-F169 HydrophobicContact CD2-CE1 4.38Å; L101-F169 WeakPolarHBondContact O-CE1 3.19Å; A104-F169 HydrophobicContact CB-CE1 4.24Å; A104-F169 HydrophobicContact CB-CZ 4.27Å; F105-F169 HydrophobicContact CB-CD1 4.02Å; F105-F169 HydrophobicContact CB-CE1 4.13Å; F105-F169 HydrophobicContact CD2-CB 3.67Å; F105-F169 AromaticContact CD2-CD1 3.93Å; F105-F169 HydrophobicContact CD2-CD1 3.93Å; F105-F169 HydrophobicContact CD2-CD2 4.32Å; F105-F169 AromaticContact CD2-CG 3.73Å; F105-F169 HydrophobicContact CD2-CG 3.73Å; F105-F169 HydrophobicContact CE2-CB 4.07Å; F105-F169 HydrophobicContact CG-CD1 4.5Å; Y108-F169 HydrophobicContact CD2-CE2 4.4Å; Y108-F169 HydrophobicContact CD2-CZ 4.28Å; I116-F169 HydrophobicContact CD1-CD2 3.8Å; I116-F169 HydrophobicContact CD1-CE2 4.07Å; I116-F169 HydrophobicContact CD1-CG 4.36Å; M156-F169 HydrophobicContact CE-CD2 4.12Å; M156-F169 HydrophobicContact CE-CG 4.42Å; M156-F169 WeakPolarHBondContact CE-O 3.42Å; M156-F169 HydrophobicContact SD-CD2 4.32Å; S165-F169 WeakPolarHBondContact O-CB 3.16Å; S165-F169 PolarHBondContact O-N 3.25Å; F169-K171 PolarHBondContact O-N 3.49Å; F169-A173 VanDerWaalsContact O-CB 3.22Å; F169-A173 WeakPolarHBondContact O-CB 3.11Å; F169-A173 PolarHBondContact O-N 3.27Å; F169-L183 HydrophobicContact CE1-CD1 3.99Å; F169-L183 HydrophobicContact CE2-CD1 3.97Å; F169-L183 HydrophobicContact CE2-CD2 3.96Å; F169-L183 HydrophobicContact CZ-CD1 3.37Å; F169-L183 HydrophobicContact CZ-CD2 3.69Å; F169-L183 HydrophobicContact CZ-CG 4.18Å
170I88.1Confident84.3Confident22 Ų2258.3 Ų58.311%0.11330%0.303CS..Hα-helixtrans-63.7-43.7178.6-70.1171.4000110.5L101 K102 L166 E167 K174L101-I170 HydrophobicContact CB-CG1 4.17Å; L101-I170 HydrophobicContact CD1-CG2 4.28Å; K102-I170 HydrophobicContact CG-CD1 4.13Å; L166-I170 HydrophobicContact CD1-CD1 3.83Å; L166-I170 HydrophobicContact CD1-CG1 4.14Å; L166-I170 HydrophobicContact CD2-CD1 4.47Å; L166-I170 HydrophobicContact CG-CD1 3.83Å; L166-I170 HydrophobicContact CG-CG1 4.46Å; L166-I170 WeakPolarHBondContact O-CB 3.45Å; L166-I170 VanDerWaalsContact O-CG1 3.24Å; L166-I170 WeakPolarHBondContact O-CG1 3.16Å; L166-I170 PolarHBondContact O-N 2.86Å; E167-I170 PolarHBondContact O-N 3.11Å; I170-K174 HydrophobicContact CG2-CD 3.9Å; I170-K174 HydrophobicContact CG2-CG 4.4Å; I170-K174 WeakPolarHBondContact O-CB 3.49Å; I170-K174 VanDerWaalsContact O-CG 3.28Å; I170-K174 WeakPolarHBondContact O-CG 2.99Å; I170-K174 PolarHBondContact O-N 3.35Å
171K88.8Confident83.1Confident129 Ų12956.2 Ų56.256%0.56130%0.295SS*.Hα-helixtrans-65.7-45.9-179.2-175-178.7178.1-172.60111.4E167 E168 F169 K174 S175E167-K171 WeakPolarHBondContact O-CB 3.3Å; E167-K171 PolarHBondContact O-N 2.91Å; E168-K171 PolarHBondContact O-N 3.17Å; F169-K171 PolarHBondContact O-N 3.49Å; K171-K174 PolarHBondContact O-N 3.35Å; K171-S175 VanDerWaalsContact O-CB 3.29Å; K171-S175 WeakPolarHBondContact O-CB 3.12Å; K171-S175 PolarHBondContact O-N 3.23Å; K171-S175 PolarHBondContact O-OG 3.28Å
172G86.2Confident81.6Confident9 Ų954.6 Ų54.69%0.09329%0.286CS..Hα-helixtrans-62.4-44.5177.400000111.7M156 E168 K174 S175 D176M156-G172 VanDerWaalsContact CE-C 3.44Å; E168-G172 PolarHBondContact O-N 2.84Å; G172-K174 PolarHBondContact O-N 2.9Å; G172-S175 PolarHBondContact O-N 2.88Å; G172-D176 PolarHBondContact O-N 3.36Å
173A84Confident80.2Confident1 Ų154.4 Ų54.41%0.00828%0.278CS..Hα-helixtrans-65.2-41.717800000111.6L101 M156 F169 S175 D176 V180 L183L101-A173 HydrophobicContact CD1-CB 4.04Å; L101-A173 HydrophobicContact CD2-CB 3.52Å; L101-A173 HydrophobicContact CG-CB 4.42Å; M156-A173 HydrophobicContact CE-CB 4.04Å; F169-A173 VanDerWaalsContact O-CB 3.22Å; F169-A173 WeakPolarHBondContact O-CB 3.11Å; F169-A173 PolarHBondContact O-N 3.27Å; A173-S175 VanDerWaalsContact C-N 3.28Å; A173-S175 PolarHBondContact O-N 3.05Å; A173-D176 CarbonylContact O-C 3.49Å; A173-D176 VanDerWaalsContact O-O 3.13Å; A173-V180 HydrophobicContact CB-CG2 3.89Å; A173-V180 WeakPolarHBondContact O-CG2 3.48Å; A173-L183 HydrophobicContact CB-CD1 4.21Å
174K83.1Confident78.5Confident102 Ų10255.3 Ų55.344%0.44328%0.283SS..Hα-helixtrans-66.2-30.6174.8-74.3177.3-179.1175.10113E98 L101 I170 K171 G172E98-K174 IonicContact OE1-NZ 3.77Å; E98-K174 PolarHBondContact OE1-NZ 3.3Å; L101-K174 HydrophobicContact CD1-CG 4.19Å; I170-K174 HydrophobicContact CG2-CD 3.9Å; I170-K174 HydrophobicContact CG2-CG 4.4Å; I170-K174 WeakPolarHBondContact O-CB 3.49Å; I170-K174 VanDerWaalsContact O-CG 3.28Å; I170-K174 WeakPolarHBondContact O-CG 2.99Å; I170-K174 PolarHBondContact O-N 3.35Å; K171-K174 PolarHBondContact O-N 3.35Å; G172-K174 PolarHBondContact O-N 2.9Å
175S81.8Confident76.5Confident92 Ų9256.8 Ų56.864%0.64329%0.292SS*.Hα-helixtrans-80.5-29.6-177.5-570000112.6K171 G172 A173K171-S175 VanDerWaalsContact O-CB 3.29Å; K171-S175 WeakPolarHBondContact O-CB 3.12Å; K171-S175 PolarHBondContact O-N 3.23Å; K171-S175 PolarHBondContact O-OG 3.28Å; G172-S175 PolarHBondContact O-N 2.88Å; A173-S175 VanDerWaalsContact C-N 3.28Å; A173-S175 PolarHBondContact O-N 3.05Å
176D74Confident74.2Confident48 Ų4858.7 Ų58.726%0.25730%0.301SS..  trans-125.3103.9179.1-162.6-38000111.8G172 A173 S178 I179 V180G172-D176 PolarHBondContact O-N 3.36Å; A173-D176 CarbonylContact O-C 3.49Å; A173-D176 VanDerWaalsContact O-O 3.13Å; D176-S178 PolarHBondContact O-N 3.06Å; D176-S178 VanDerWaalsContact O-N 3.15Å; D176-S178 WeakPolarHBondContact OD1-CA 3.47Å; D176-S178 WeakPolarHBondContact OD1-CB 3.25Å; D176-S178 PolarHBondContact OD1-N 2.99Å; D176-S178 PolarHBondContact OD1-OG 3.45Å; D176-S178 PolarHBondContact OD2-OG 3.36Å; D176-I179 HydrophobicContact CB-CB 4.44Å; D176-I179 HydrophobicContact CB-CD1 3.87Å; D176-I179 HydrophobicContact CB-CG1 3.92Å; D176-I179 WeakPolarHBondContact O-CB 3.13Å; D176-I179 PolarHBondContact O-N 3.06Å; D176-V180 PolarHBondContact O-N 2.81Å
177P70.3Confident71.7Confident88 Ų8859.9 Ų59.957%0.57131%0.312SS*.Hα-helixtrans-60.4-22.6177.1-22.732.5000113.8V180 R181P177-V180 PolarHBondContact O-N 3.38Å; P177-R181 WeakPolarHBondContact O-CG 3.43Å; P177-R181 PolarHBondContact O-N 3.43Å
178S67Low69Low51 Ų5156.3 Ų56.336%0.35731%0.305SS..Hα-helixtrans-64.3-45.1173.474.10000109.8D176 V180 R181 L182D176-S178 PolarHBondContact O-N 3.06Å; D176-S178 VanDerWaalsContact O-N 3.15Å; D176-S178 WeakPolarHBondContact OD1-CA 3.47Å; D176-S178 WeakPolarHBondContact OD1-CB 3.25Å; D176-S178 PolarHBondContact OD1-N 2.99Å; D176-S178 PolarHBondContact OD1-OG 3.45Å; D176-S178 PolarHBondContact OD2-OG 3.36Å; S178-V180 VanDerWaalsContact C-N 3.3Å; S178-V180 PolarHBondContact O-N 3.33Å; S178-R181 WeakPolarHBondContact O-CB 3.48Å; S178-R181 PolarHBondContact O-N 3.35Å; S178-R181 VanDerWaalsContact O-N 3.11Å; S178-L182 WeakPolarHBondContact O-CB 3.46Å; S178-L182 WeakPolarHBondContact O-CG 3.33Å; S178-L182 PolarHBondContact O-N 3.15Å
179I66.2Low66.4Low4 Ų457.6 Ų57.62%0.02132%0.316CS..Hα-helixtrans-58.6-43176.5-60.2177.8000110.5M156 D176 R181 L182 L183M156-I179 HydrophobicContact CE-CD1 4.12Å; M156-I179 HydrophobicContact CE-CG2 3.81Å; M156-I179 HydrophobicContact CG-CD1 3.98Å; M156-I179 HydrophobicContact SD-CD1 4.12Å; M156-I179 HydrophobicContact SD-CG2 4.21Å; D176-I179 HydrophobicContact CB-CB 4.44Å; D176-I179 HydrophobicContact CB-CD1 3.87Å; D176-I179 HydrophobicContact CB-CG1 3.92Å; D176-I179 WeakPolarHBondContact O-CB 3.13Å; D176-I179 PolarHBondContact O-N 3.06Å; I179-R181 PolarHBondContact O-N 3.36Å; I179-L182 CarbonylContact O-C 3.53Å; I179-L182 WeakPolarHBondContact O-CB 3.31Å; I179-L182 PolarHBondContact O-N 2.89Å; I179-L182 VanDerWaalsContact O-N 3.14Å; I179-L183 HydrophobicContact CG2-CD1 3.81Å; I179-L183 HydrophobicContact CG2-CG 4.13Å; I179-L183 WeakPolarHBondContact O-CB 3.44Å; I179-L183 WeakPolarHBondContact O-CG 3.22Å; I179-L183 PolarHBondContact O-N 3.41Å
180V66.8Low63.9Low17 Ų1759.3 Ų59.310%0.10333%0.33CS..Hα-helixtrans-61.7-44177.1176.10000111.8L97 L101 A173 D176 P177 S178 L182 L183 Q184L97-V180 HydrophobicContact CD1-CG1 4.3Å; L101-V180 HydrophobicContact CD2-CG2 4.46Å; A173-V180 HydrophobicContact CB-CG2 3.89Å; A173-V180 WeakPolarHBondContact O-CG2 3.48Å; D176-V180 PolarHBondContact O-N 2.81Å; P177-V180 PolarHBondContact O-N 3.38Å; S178-V180 VanDerWaalsContact C-N 3.3Å; S178-V180 PolarHBondContact O-N 3.33Å; V180-L182 VanDerWaalsContact C-N 3.26Å; V180-L182 PolarHBondContact O-N 3.06Å; V180-L183 PolarHBondContact O-N 2.98Å; V180-Q184 HydrophobicContact CG1-CG 4.12Å; V180-Q184 WeakPolarHBondContact O-CB 3.42Å; V180-Q184 VanDerWaalsContact O-CG 3.32Å; V180-Q184 WeakPolarHBondContact O-CG 3.37Å; V180-Q184 PolarHBondContact O-N 3.46Å
181R65.1Low61.2Low175 Ų17561.5 Ų61.566%0.6636%0.359SS*.Hα-helixtrans-62.8-37175.6-72.3175.5178.8-169.4-1.2111.8P177 S178 I179 L183P177-R181 WeakPolarHBondContact O-CG 3.43Å; P177-R181 PolarHBondContact O-N 3.43Å; S178-R181 WeakPolarHBondContact O-CB 3.48Å; S178-R181 PolarHBondContact O-N 3.35Å; S178-R181 VanDerWaalsContact O-N 3.11Å; I179-R181 PolarHBondContact O-N 3.36Å; R181-L183 VanDerWaalsContact C-N 3.32Å
182L59.7Low58.5Low44 Ų4463.7 Ų63.723%0.2337%0.371CS..Hα-helixtrans-68.4-32.3177.1-65.4170000111.8R148 S178 I179 V180R148-L182 VanDerWaalsContact CZ-CD2 3.45Å; S178-L182 WeakPolarHBondContact O-CB 3.46Å; S178-L182 WeakPolarHBondContact O-CG 3.33Å; S178-L182 PolarHBondContact O-N 3.15Å; I179-L182 CarbonylContact O-C 3.53Å; I179-L182 WeakPolarHBondContact O-CB 3.31Å; I179-L182 PolarHBondContact O-N 2.89Å; I179-L182 VanDerWaalsContact O-N 3.14Å; V180-L182 VanDerWaalsContact C-N 3.26Å; V180-L182 PolarHBondContact O-N 3.06Å
183L58.6Low56Low25 Ų2574.8 Ų74.813%0.13142%0.417CS..Hα-helixtrans-82-34.4178.2-68.1171.2000113.3L101 Y108 F169 A173 I179 V180 R181 C185L101-L183 HydrophobicContact CD2-CD1 4.27Å; Y108-L183 HydrophobicContact CD2-CD2 4.19Å; Y108-L183 HydrophobicContact CE1-CD2 4.44Å; Y108-L183 HydrophobicContact CE2-CD2 3.3Å; Y108-L183 VanDerWaalsContact CZ-CD2 3.44Å; Y108-L183 WeakPolarHBondContact OH-CD2 3.39Å; F169-L183 HydrophobicContact CE1-CD1 3.99Å; F169-L183 HydrophobicContact CE2-CD1 3.97Å; F169-L183 HydrophobicContact CE2-CD2 3.96Å; F169-L183 HydrophobicContact CZ-CD1 3.37Å; F169-L183 HydrophobicContact CZ-CD2 3.69Å; F169-L183 HydrophobicContact CZ-CG 4.18Å; A173-L183 HydrophobicContact CB-CD1 4.21Å; I179-L183 HydrophobicContact CG2-CD1 3.81Å; I179-L183 HydrophobicContact CG2-CG 4.13Å; I179-L183 WeakPolarHBondContact O-CB 3.44Å; I179-L183 WeakPolarHBondContact O-CG 3.22Å; I179-L183 PolarHBondContact O-N 3.41Å; V180-L183 PolarHBondContact O-N 2.98Å; R181-L183 VanDerWaalsContact C-N 3.32Å; L183-C185 PolarHBondContact O-N 2.58Å
184Q58.6Low54.6Low94 Ų9478.5 Ų78.544%0.43944%0.437SS..Hα-helixtrans-75.2-11.5-176-77178.8-12.500113.6V180 D186V180-Q184 HydrophobicContact CG1-CG 4.12Å; V180-Q184 WeakPolarHBondContact O-CB 3.42Å; V180-Q184 VanDerWaalsContact O-CG 3.32Å; V180-Q184 WeakPolarHBondContact O-CG 3.37Å; V180-Q184 PolarHBondContact O-N 3.46Å; Q184-D186 PolarHBondContact O-N 3.05Å
185C51.3Low53.1Low30 Ų3077.3 Ų77.320%0.20344%0.437CS..THydrogen-bonded Turntrans40.243.7179.3-147.80000112.2M131 L183 P187M131-C185 WeakPolarHBondContact CE-SG 3.2Å; L183-C185 PolarHBondContact O-N 2.58Å; C185-P187 VanDerWaalsContact O-CD 3.25Å; C185-P187 WeakPolarHBondContact O-CD 3.45Å
186D45.2Very low51.5Low62 Ų6276.4 Ų76.433%0.33243%0.426SS..  trans-73.1114.9-169.6-171.3-74.4000109.3Q184 S188 S189Q184-D186 PolarHBondContact O-N 3.05Å; D186-S188 PolarHBondContact O-N 2.88Å; D186-S188 VanDerWaalsContact OD1-CA 3.3Å; D186-S188 WeakPolarHBondContact OD1-CA 3.05Å; D186-S188 WeakPolarHBondContact OD1-CB 3.37Å; D186-S188 PolarHBondContact OD1-N 3.28Å; D186-S188 PolarHBondContact OD1-OG 3.08Å; D186-S189 WeakPolarHBondContact O-CB 3.02Å; D186-S189 PolarHBondContact O-N 2.79Å; D186-S189 PolarHBondContact OD1-N 2.89Å
187P37.7Very low50.1Low83 Ų8378.1 Ų78.154%0.53944%0.436SS..G310 helixtrans-66.8-19.5-178.125.7-32.2000112.6F56 C185 S189 A190F56-P187 HydrophobicContact CE1-CB 4.21Å; C185-P187 VanDerWaalsContact O-CD 3.25Å; C185-P187 WeakPolarHBondContact O-CD 3.45Å; P187-S189 VanDerWaalsContact C-N 3.28Å; P187-A190 WeakPolarHBondContact O-CB 3.26Å; P187-A190 PolarHBondContact O-N 2.69Å
188S36.2Very low48.9Very low89 Ų8977.5 Ų77.562%0.62243%0.427SS*.G310 helixtrans-72.6-25.2174.4-24.90000111.9D186 A190D186-S188 PolarHBondContact O-N 2.88Å; D186-S188 VanDerWaalsContact OD1-CA 3.3Å; D186-S188 WeakPolarHBondContact OD1-CA 3.05Å; D186-S188 WeakPolarHBondContact OD1-CB 3.37Å; D186-S188 PolarHBondContact OD1-N 3.28Å; D186-S188 PolarHBondContact OD1-OG 3.08Å; S188-A190 PolarHBondContact O-N 3.26Å
189S36.8Very low47.7Very low44 Ų4479.3 Ų79.331%0.30843%0.432SS..G310 helixtrans-74.8-14.7174.4-54.70000112.5D186 P187 G191 Q192D186-S189 WeakPolarHBondContact O-CB 3.02Å; D186-S189 PolarHBondContact O-N 2.79Å; D186-S189 PolarHBondContact OD1-N 2.89Å; P187-S189 VanDerWaalsContact C-N 3.28Å; S189-G191 PolarHBondContact O-N 2.89Å; S189-Q192 PolarHBondContact O-N 3.19Å
190A37.8Very low46.4Very low36 Ų3684.6 Ų84.630%0.29846%0.461SS..G310 helixtrans-68.7-17.3174.600000114M136 P187 S188M136-A190 HydrophobicContact CE-CB 3.3Å; P187-A190 WeakPolarHBondContact O-CB 3.26Å; P187-A190 PolarHBondContact O-N 2.69Å; S188-A190 PolarHBondContact O-N 3.26Å
191G31.3Very low44.8Very low69 Ų6989.8 Ų89.871%0.71149%0.489SS*.G310 helixtrans-97.14.9177.500000114.9S189S189-G191 PolarHBondContact O-N 2.89Å
192Q31Very low43.1Very low174 Ų17482.8 Ų82.881%0.81347%0.474SS*.  trans-117.215.5-178.1-71.3-169.62700114.5S189S189-Q192 PolarHBondContact O-N 3.19Å
193F33.3Very low41.6Very low243 Ų24386.3 Ų86.3100%1.06650%0.496SS*.  trans-1140164-70.4-76000110.6

Retrieved 193 of 193 residues in 218.2 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).