A0A087XWL8_POEFO Loading...

Bis(5'-nucleosyl)-tetraphosphatase [asymmetrical]

Catalyzes the asymmetric hydrolysis of diadenosine 5',5'''-P1,P4-tetraphosphate (Ap4A) to yield AMP and ATP. Exhibits decapping activity towards FAD-capped RNAs and dpCoA-capped RNAs in vitro.

AlphaFold DB (A0A3B3UA41), UniProt , Accession A0A087XWL8, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 147 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M63.8Low92.3Very high235 Ų23540.7 Ų40.7100%1.15821%0.206SC*.  0132.80-165.7173.7-8500106.8
2A74.6Confident92.7Very high45 Ų4540.8 Ų40.837%0.37220%0.201SC..PPolyproline II helixtrans-69.7146.3-18000000110.2R4 P88A2-R4 PolarHBondContact O-N 3.36Å; A2-P88 WeakPolarHBondContact CA-O 3.46Å; A2-P88 HydrophobicContact CB-CB 4.29Å; A2-P88 HydrophobicContact CB-CG 4.25Å
3L91.4Very high92.7Very high67 Ų6741.7 Ų41.735%0.35120%0.201SC..EExtended strand (participates in β ladder)trans-73.5116.3168.7-66.5173.5000107.5P88 K89 E90L3-P88 PolarHBondContact N-O 3.25Å; L3-K89 HydrophobicContact CB-CG 4.42Å; L3-K89 CarbonylContact O-C 3.57Å; L3-K89 VanDerWaalsContact O-CA 3.31Å; L3-K89 WeakPolarHBondContact O-CA 3.5Å; L3-E90 PolarHBondContact O-N 3.24Å
4R95.9Very high92.4Very high100 Ų10044.1 Ų44.138%0.37722%0.215SC..EExtended strand (participates in β ladder)trans-100.2134.9-179-167.4179177.5112.4-17.6110A2 V45 D51 E90A2-R4 PolarHBondContact O-N 3.36Å; R4-V45 HydrophobicContact CB-CG2 4.26Å; R4-V45 HydrophobicContact CG-CG2 3.84Å; R4-V45 PolarHBondContact O-N 3.42Å; R4-V45 VanDerWaalsContact O-N 3.15Å; R4-D51 IonicContact CZ-OD1 2.86Å; R4-D51 IonicContact CZ-OD2 3.48Å; R4-D51 IonicContact NE-OD1 3.78Å; R4-D51 PolarHBondContact NE-OD1 3.33Å; R4-D51 IonicContact NE-OD2 3.21Å; R4-D51 IonicContact NH2-OD1 3.59Å; R4-D51 PolarHBondContact NH2-OD1 3.43Å; R4-D51 VanDerWaalsContact NH2-OD1 3.08Å; R4-D51 IonicContact NH2-OD2 3.99Å; R4-D51 PolarHBondContact NH2-OD2 2.96Å; R4-E90 IonicContact CZ-OE1 3.6Å; R4-E90 IonicContact NH1-OE1 2.7Å; R4-E90 PolarHBondContact NH1-OE1 2.89Å
5A97.9Very high91.2Very high0 Ų046.7 Ų46.70%025%0.247CC..EExtended strand (participates in β ladder)trans-136.9155.1177.100000110.5G43 E90 V91 L92A5-G43 CarbonylContact C-O 3.59Å; A5-G43 WeakPolarHBondContact CA-O 3.48Å; A5-G43 WeakPolarHBondContact CB-O 3.49Å; A5-E90 PolarHBondContact N-O 3.44Å; A5-V91 HydrophobicContact CB-CG1 4.43Å; A5-V91 HydrophobicContact CB-CG2 4.25Å; A5-V91 VanDerWaalsContact O-CA 3.29Å; A5-V91 WeakPolarHBondContact O-CA 3.44Å; A5-L92 PolarHBondContact O-N 2.82Å
6C98.6Very high89.4Confident0 Ų046.9 Ų46.90%026%0.263CS..EExtended strand (participates in β ladder)trans-138.5150.2-179.4-62.40000110K42 G43 V45 D51 T54 A55 L92 W94C6-K42 VanDerWaalsContact O-CA 3.24Å; C6-K42 WeakPolarHBondContact O-CA 3.41Å; C6-K42 WeakPolarHBondContact O-CB 3.38Å; C6-G43 PolarHBondContact N-O 3.37Å; C6-G43 PolarHBondContact O-N 3.08Å; C6-V45 HydrophobicContact CB-CG2 4.44Å; C6-V45 WeakPolarHBondContact SG-CG2 3.39Å; C6-D51 VanDerWaalsContact CB-O 3.23Å; C6-D51 WeakPolarHBondContact CB-O 3.23Å; C6-D51 VanDerWaalsContact SG-CB 3.51Å; C6-T54 HydrophobicContact CB-CG2 3.76Å; C6-A55 HydrophobicContact CB-CB 4.18Å; C6-L92 CarbonylContact C-O 3.57Å; C6-L92 WeakPolarHBondContact CA-O 3.47Å; C6-W94 HydrophobicContact CB-CZ3 3.97Å
7G98.7Very high87.5Confident0 Ų055.2 Ų55.20%031%0.306CS..EExtended strand (participates in β ladder)trans-166.5179.8-178.100000113.9P41 L92 Y93 W94G7-P41 WeakPolarHBondContact CA-O 3.33Å; G7-L92 PolarHBondContact N-O 2.88Å; G7-Y93 WeakPolarHBondContact O-CA 3.48Å; G7-W94 PolarHBondContact O-N 2.99Å; G7-W94 VanDerWaalsContact O-N 3.08Å
8F98.9Very high86.2Confident0 Ų060.9 Ų60.90%034%0.335CS..EExtended strand (participates in β ladder)trans-114.7134.6173.6-74.6-70.9000111.2V10 P40 P41 L52 A55 L56 T59 L70 V72 W94 A96F8-V10 VanDerWaalsContact C-N 3.31Å; F8-V10 HydrophobicContact CB-CG2 3.7Å; F8-V10 PolarHBondContact O-N 3.02Å; F8-V10 VanDerWaalsContact O-N 3.13Å; F8-P40 WeakPolarHBondContact O-CB 3.42Å; F8-P41 PolarHBondContact N-O 3.24Å; F8-P41 WeakPolarHBondContact O-CD 3.33Å; F8-L52 HydrophobicContact CE1-CD1 3.88Å; F8-L52 HydrophobicContact CZ-CD1 3.6Å; F8-L52 HydrophobicContact CZ-CG 4.5Å; F8-A55 HydrophobicContact CD2-CB 3.88Å; F8-A55 WeakPolarHBondContact CD2-O 3.42Å; F8-A55 VanDerWaalsContact CE2-C 3.47Å; F8-A55 HydrophobicContact CE2-CB 3.62Å; F8-A55 HydrophobicContact CG-CB 4.45Å; F8-A55 HydrophobicContact CZ-CB 4.01Å; F8-L56 HydrophobicContact CE2-CB 4.22Å; F8-L56 HydrophobicContact CE2-CD2 3.59Å; F8-L56 HydrophobicContact CE2-CG 3.62Å; F8-L56 HydrophobicContact CZ-CD2 4Å; F8-L56 HydrophobicContact CZ-CG 3.95Å; F8-T59 WeakPolarHBondContact CD2-OG1 3.27Å; F8-L70 HydrophobicContact CD2-CD1 4.33Å; F8-V72 HydrophobicContact CE1-CG1 4.19Å; F8-V72 HydrophobicContact CE1-CG2 3.85Å; F8-V72 HydrophobicContact CZ-CG2 3.85Å; F8-W94 CarbonylContact C-O 3.59Å; F8-W94 WeakPolarHBondContact CA-O 3.37Å; F8-W94 HydrophobicContact CD1-CB 3.49Å; F8-W94 VanDerWaalsContact CD1-CB 3.49Å; F8-W94 HydrophobicContact CE1-CB 3.33Å; F8-W94 HydrophobicContact CE1-CG 4.21Å; F8-W94 HydrophobicContact CZ-CB 4.41Å; F8-A96 HydrophobicContact CB-CB 4.14Å; F8-A96 HydrophobicContact CD1-CB 3.58Å; F8-A96 HydrophobicContact CE1-CB 4.13Å; F8-A96 HydrophobicContact CG-CB 3.88Å
9I98.8Very high85.1Confident1 Ų159.5 Ų59.51%0.00533%0.33CS..EExtended strand (participates in β ladder)trans-73.296.7151.1-60.1164.9000105.3Y26 P40 F76 Y93 W94 L95 A96 T134 L135 A138I9-Y26 HydrophobicContact CG2-CD1 3.59Å; I9-Y26 HydrophobicContact CG2-CE1 3.94Å; I9-P40 HydrophobicContact CG1-CG 4.2Å; I9-F76 HydrophobicContact CD1-CE1 3.79Å; I9-F76 HydrophobicContact CD1-CZ 4.2Å; I9-Y93 HydrophobicContact CD1-CG 4.5Å; I9-Y93 HydrophobicContact CG1-CD1 4.16Å; I9-Y93 HydrophobicContact CG1-CG 4.09Å; I9-W94 PolarHBondContact N-O 3.35Å; I9-L95 HydrophobicContact CB-CD1 3.86Å; I9-L95 HydrophobicContact CG2-CD1 3.72Å; I9-L95 WeakPolarHBondContact O-CD1 3.37Å; I9-A96 PolarHBondContact O-N 3.44Å; I9-T134 HydrophobicContact CD1-CG2 3.51Å; I9-T134 HydrophobicContact CG1-CG2 4.5Å; I9-L135 HydrophobicContact CG2-CD2 4.09Å; I9-A138 HydrophobicContact CD1-CB 4.1Å; I9-A138 HydrophobicContact CG2-CB 4.29Å
10V98.8Very high84.3Confident0 Ų061 Ų610%034%0.342CS..EExtended strand (participates in β ladder)trans-84129.6175.9-1740000108.3F8 Y26 L27 P41 T59 L65 L70 A96 W116F8-V10 VanDerWaalsContact C-N 3.31Å; F8-V10 HydrophobicContact CB-CG2 3.7Å; F8-V10 PolarHBondContact O-N 3.02Å; F8-V10 VanDerWaalsContact O-N 3.13Å; V10-Y26 WeakPolarHBondContact O-CA 3.37Å; V10-L27 HydrophobicContact CB-CB 4.08Å; V10-L27 HydrophobicContact CB-CD2 4.38Å; V10-L27 PolarHBondContact O-N 3.2Å; V10-P41 HydrophobicContact CG2-CG 3.94Å; V10-T59 HydrophobicContact CG2-CG2 3.86Å; V10-L65 HydrophobicContact CG1-CD1 4.26Å; V10-L70 HydrophobicContact CG1-CD2 3.88Å; V10-L70 HydrophobicContact CG2-CD2 4.4Å; V10-A96 WeakPolarHBondContact CA-O 3.34Å; V10-W116 HydrophobicContact CG1-CH2 3.89Å; V10-W116 HydrophobicContact CG1-CZ3 4.42Å
11F98.4Very high83.7Confident0 Ų064.4 Ų64.40%037%0.367CS..EExtended strand (participates in β ladder)trans-128.9157.3173.478-82.8000111.2R13 I24 E25 Y26 I73 L95 A96 E97 L98 L142F11-R13 HydrophobicContact CD2-CG 4.39Å; F11-R13 HydrophobicContact CE2-CG 4Å; F11-I24 HydrophobicContact CB-CG2 4.04Å; F11-I24 HydrophobicContact CD2-CG2 3.87Å; F11-I24 HydrophobicContact CG-CG2 4.28Å; F11-E25 CarbonylContact C-O 3.52Å; F11-E25 WeakPolarHBondContact CA-O 3.46Å; F11-E25 WeakPolarHBondContact CB-O 3.37Å; F11-Y26 HydrophobicContact CB-CD1 3.82Å; F11-Y26 HydrophobicContact CB-CE1 3.96Å; F11-I73 HydrophobicContact CE1-CG1 3.86Å; F11-I73 HydrophobicContact CZ-CD1 4.49Å; F11-I73 HydrophobicContact CZ-CG1 4.22Å; F11-L95 HydrophobicContact CD1-CD1 3.73Å; F11-L95 HydrophobicContact CD1-CG 4Å; F11-L95 HydrophobicContact CE1-CD1 4.13Å; F11-L95 HydrophobicContact CE1-CD2 4.36Å; F11-L95 HydrophobicContact CE1-CG 3.87Å; F11-A96 VanDerWaalsContact CD1-O 3.23Å; F11-A96 WeakPolarHBondContact CD1-O 3.22Å; F11-A96 PolarHBondContact N-O 3.2Å; F11-E97 HydrophobicContact CD1-CB 4.41Å; F11-E97 HydrophobicContact CD2-CG 4.42Å; F11-E97 HydrophobicContact CE1-CB 3.62Å; F11-E97 HydrophobicContact CE1-CG 4.27Å; F11-E97 HydrophobicContact CE2-CB 3.99Å; F11-E97 HydrophobicContact CE2-CG 3.68Å; F11-E97 HydrophobicContact CZ-CB 3.39Å; F11-E97 HydrophobicContact CZ-CG 3.61Å; F11-E97 CarbonylContact O-C 3.53Å; F11-E97 WeakPolarHBondContact O-CA 3.49Å; F11-L98 PolarHBondContact O-N 3.33Å; F11-L142 HydrophobicContact CD1-CD1 3.99Å; F11-L142 HydrophobicContact CD2-CD1 3.96Å; F11-L142 HydrophobicContact CE1-CD1 3.97Å; F11-L142 HydrophobicContact CE1-CD2 3.76Å; F11-L142 HydrophobicContact CE2-CD1 3.93Å; F11-L142 HydrophobicContact CE2-CD2 4.11Å; F11-L142 HydrophobicContact CG-CD1 3.98Å; F11-L142 HydrophobicContact CZ-CD1 3.92Å; F11-L142 HydrophobicContact CZ-CD2 3.46Å; F11-L142 VanDerWaalsContact CZ-CD2 3.46Å; F11-L142 HydrophobicContact CZ-CG 4.36Å
12R96.6Very high84.3Confident41 Ų4154.8 Ų54.816%0.15533%0.328CS..EExtended strand (participates in β ladder)trans-125.9152.6170.668.6-177.7-175.4164.71.9110.7L14 I24 E25 L98 P101 E102 W116R12-L14 HydrophobicContact CG-CD2 4.19Å; R12-I24 WeakPolarHBondContact O-CA 3.06Å; R12-E25 HydrophobicContact CG-CB 4.17Å; R12-E25 IonicContact CZ-OE2 2.67Å; R12-E25 PolarHBondContact N-O 2.98Å; R12-E25 IonicContact NE-OE2 3.23Å; R12-E25 PolarHBondContact NE-OE2 2.96Å; R12-E25 IonicContact NH2-OE2 2.68Å; R12-E25 PolarHBondContact NH2-OE2 3.34Å; R12-E25 PolarHBondContact O-N 3.36Å; R12-E25 VanDerWaalsContact O-N 3.12Å; R12-L98 HydrophobicContact CB-CB 4.04Å; R12-L98 HydrophobicContact CB-CD2 4.28Å; R12-P101 HydrophobicContact CB-CB 4.46Å; R12-P101 WeakPolarHBondContact CD-O 3.41Å; R12-P101 PolarHBondContact NH1-O 3.04Å; R12-E102 IonicContact NH1-OE2 3.54Å; R12-W116 HydrophobicContact CB-CE3 4.41Å; R12-W116 HydrophobicContact CB-CH2 4.26Å; R12-W116 HydrophobicContact CB-CZ3 3.97Å; R12-W116 HydrophobicContact CG-CD2 4.2Å; R12-W116 HydrophobicContact CG-CE3 3.7Å; R12-W116 HydrophobicContact CG-CH2 4.35Å; R12-W116 HydrophobicContact CG-CZ3 3.78Å
13R93.2Very high85Confident53 Ų5353.3 Ų53.320%0.231%0.314CS..EExtended strand (participates in β ladder)trans-105.9122.2170-61.9-174.7-169.1-86.16.4109.6F11 A15 N23 E97 P101F11-R13 HydrophobicContact CD2-CG 4.39Å; F11-R13 HydrophobicContact CE2-CG 4Å; R13-A15 PolarHBondContact O-N 3.29Å; R13-N23 WeakPolarHBondContact CA-O 3.48Å; R13-E97 WeakPolarHBondContact CD-OE1 3.39Å; R13-E97 WeakPolarHBondContact CG-OE1 3.44Å; R13-E97 IonicContact NE-OE1 2.91Å; R13-E97 PolarHBondContact NE-OE1 2.98Å; R13-P101 WeakPolarHBondContact O-CG 3.4Å
14L87.6Confident85.2Confident75 Ų7550.3 Ų50.339%0.39330%0.298SS..  trans-80.437.5-177.4-59.1-179.6000113.5R12 N23 E25R12-L14 HydrophobicContact CG-CD2 4.19Å; L14-N23 PolarHBondContact N-O 3.5Å; L14-N23 VanDerWaalsContact N-O 3.1Å; L14-E25 HydrophobicContact CD1-CG 4.14Å
15A74.3Confident85.3Confident84 Ų8447 Ų4769%0.69429%0.287SS*.  trans-40.6145.8-152.800000119.5R13R13-A15 PolarHBondContact O-N 3.29Å
16G63.5Low85.3Confident49 Ų4947 Ų4751%0.50529%0.287SS..  trans-135.4171.2147.200000109.4N18G16-N18 PolarHBondContact O-N 3.13Å
17L56.6Low85.3Confident189 Ų18947 Ų4799%0.9929%0.287SS*.SBendtrans-59.4-18.9-175.8-75.8164.3000114.9
18N63.4Low85.3Confident157 Ų15747 Ų4784%0.8429%0.287SS*.SBendtrans-142.683.7175.8-127.914.5000107.4G16G16-N18 PolarHBondContact O-N 3.13Å
19P66.8Low85.3Confident35 Ų3547 Ų4723%0.22729%0.287CS..PPolyproline II helixtrans-73.6134.8-16730-35.6000110.1N23P19-N23 HydrophobicContact CB-CB 3.67Å; P19-N23 WeakPolarHBondContact CB-ND2 3.44Å
20P67.6Low85.3Confident88 Ų8848.6 Ų48.657%0.57129%0.294SS*.PPolyproline II helixtrans-65.9166.1176.829.4-35.2000111G22 N23P20-G22 PolarHBondContact O-N 3.48Å; P20-N23 WeakPolarHBondContact O-CB 3.25Å; P20-N23 PolarHBondContact O-N 2.8Å
21P71.9Confident85.2Confident134 Ų13449 Ų4987%0.8730%0.297SS*.THydrogen-bonded Turntrans-49140.6162.6-24.234000110.8
22G77.6Confident85.2Confident32 Ų3251.1 Ų51.133%0.3331%0.311SS..THydrogen-bonded Turntrans80.522.5-178.800000115P20 I24 Q118P20-G22 PolarHBondContact O-N 3.48Å; G22-I24 PolarHBondContact O-N 2.91Å; G22-Q118 PolarHBondContact O-NE2 2.86Å
23N89.1Confident84.9Confident15 Ų1555.3 Ų55.38%0.0833%0.328CS..  trans-77.31.3175.472.7-46.8000114.9R13 L14 P19 P20R13-N23 WeakPolarHBondContact CA-O 3.48Å; L14-N23 PolarHBondContact N-O 3.5Å; L14-N23 VanDerWaalsContact N-O 3.1Å; P19-N23 HydrophobicContact CB-CB 3.67Å; P19-N23 WeakPolarHBondContact CB-ND2 3.44Å; P20-N23 WeakPolarHBondContact O-CB 3.25Å; P20-N23 PolarHBondContact O-N 2.8Å
24I94.9Very high84.8Confident4 Ų455.7 Ų55.72%0.02135%0.349CS..EExtended strand (participates in β ladder)trans-112.3129.4180-61.3173.4000108F11 R12 G22 Y26 L142F11-I24 HydrophobicContact CB-CG2 4.04Å; F11-I24 HydrophobicContact CD2-CG2 3.87Å; F11-I24 HydrophobicContact CG-CG2 4.28Å; R12-I24 WeakPolarHBondContact O-CA 3.06Å; G22-I24 PolarHBondContact O-N 2.91Å; I24-Y26 HydrophobicContact CG2-CE1 4.27Å; I24-Y26 HydrophobicContact CG2-CE2 3.9Å; I24-L142 HydrophobicContact CD1-CB 4.11Å; I24-L142 HydrophobicContact CD1-CD1 4.03Å; I24-L142 HydrophobicContact CG2-CD1 4.33Å
25E97.8Very high85Confident30 Ų3059.5 Ų59.514%0.1437%0.365CS..EExtended strand (participates in β ladder)trans-122.1144.4170-66.4179.2151.700109.9F11 R12 L14 W116 A117 Q118F11-E25 CarbonylContact C-O 3.52Å; F11-E25 WeakPolarHBondContact CA-O 3.46Å; F11-E25 WeakPolarHBondContact CB-O 3.37Å; R12-E25 HydrophobicContact CG-CB 4.17Å; R12-E25 IonicContact CZ-OE2 2.67Å; R12-E25 PolarHBondContact N-O 2.98Å; R12-E25 IonicContact NE-OE2 3.23Å; R12-E25 PolarHBondContact NE-OE2 2.96Å; R12-E25 IonicContact NH2-OE2 2.68Å; R12-E25 PolarHBondContact NH2-OE2 3.34Å; R12-E25 PolarHBondContact O-N 3.36Å; R12-E25 VanDerWaalsContact O-N 3.12Å; L14-E25 HydrophobicContact CD1-CG 4.14Å; E25-W116 HydrophobicContact CB-CB 4.15Å; E25-W116 HydrophobicContact CB-CE3 4.28Å; E25-W116 WeakPolarHBondContact OE2-CB 3.45Å; E25-A117 CarbonylContact C-O 3.59Å; E25-A117 WeakPolarHBondContact CA-O 3.38Å; E25-Q118 HydrophobicContact CG-CG 4.32Å
26Y98.7Very high86.1Confident0 Ų059 Ų590%035%0.347CS..EExtended strand (participates in β ladder)trans-106.5139.4178.7-60.7-83.8000110I9 V10 F11 I24 W116 A117 L119 A122 L135 A138 Q139I9-Y26 HydrophobicContact CG2-CD1 3.59Å; I9-Y26 HydrophobicContact CG2-CE1 3.94Å; V10-Y26 WeakPolarHBondContact O-CA 3.37Å; F11-Y26 HydrophobicContact CB-CD1 3.82Å; F11-Y26 HydrophobicContact CB-CE1 3.96Å; I24-Y26 HydrophobicContact CG2-CE1 4.27Å; I24-Y26 HydrophobicContact CG2-CE2 3.9Å; Y26-W116 WeakPolarHBondContact O-CA 3.36Å; Y26-A117 PolarHBondContact N-O 3.35Å; Y26-A117 PolarHBondContact O-N 3.32Å; Y26-L119 HydrophobicContact CE2-CB 4.21Å; Y26-L119 HydrophobicContact CE2-CD1 4.25Å; Y26-A122 HydrophobicContact CD2-CB 4.47Å; Y26-L135 HydrophobicContact CD1-CD2 4.2Å; Y26-L135 HydrophobicContact CG-CD2 4.22Å; Y26-A138 HydrophobicContact CE1-CB 4.29Å; Y26-Q139 VanDerWaalsContact OH-CA 3.27Å; Y26-Q139 WeakPolarHBondContact OH-CA 3.3Å; Y26-Q139 WeakPolarHBondContact OH-CB 3.23Å; Y26-Q139 PolarHBondContact OH-N 2.91Å; Y26-Q139 PolarHBondContact OH-OE1 3.48Å
27L98.8Very high87.6Confident1 Ų159.4 Ų59.41%0.00534%0.336CS..EExtended strand (participates in β ladder)trans-81.4125.4173.2-177.459.6000110V10 L29 A63 L65 V105 Y114 R115 W116V10-L27 HydrophobicContact CB-CB 4.08Å; V10-L27 HydrophobicContact CB-CD2 4.38Å; V10-L27 PolarHBondContact O-N 3.2Å; L27-L29 HydrophobicContact CD1-CD2 3.93Å; L27-L29 HydrophobicContact CD2-CD2 4.13Å; L27-L29 HydrophobicContact CG-CD2 3.87Å; L27-A63 HydrophobicContact CD2-CB 4.03Å; L27-L65 HydrophobicContact CD2-CD1 3.78Å; L27-V105 HydrophobicContact CD1-CG2 4.01Å; L27-V105 HydrophobicContact CD2-CG2 4.18Å; L27-Y114 HydrophobicContact CD1-CD2 3.83Å; L27-Y114 HydrophobicContact CD1-CG 4.38Å; L27-R115 WeakPolarHBondContact CA-O 3.45Å; L27-W116 HydrophobicContact CB-CD2 4.37Å; L27-W116 HydrophobicContact CB-CE3 3.95Å; L27-W116 HydrophobicContact CB-CH2 3.78Å; L27-W116 HydrophobicContact CB-CZ2 4.19Å; L27-W116 HydrophobicContact CB-CZ3 3.64Å; L27-W116 HydrophobicContact CD1-CD2 4.28Å; L27-W116 HydrophobicContact CD1-CZ2 4.19Å; L27-W116 HydrophobicContact CD2-CH2 4.34Å; L27-W116 HydrophobicContact CD2-CZ2 4.27Å; L27-W116 HydrophobicContact CG-CH2 4.48Å; L27-W116 HydrophobicContact CG-CZ2 4.46Å
28L98.9Very high89.6Confident0 Ų051.7 Ų51.70%029%0.294CS..EExtended strand (participates in β ladder)trans-122.5140.7166.6-63178.1000109.7W38 P40 Y114 R115 A122 L125L28-W38 HydrophobicContact CB-CB 4.34Å; L28-W38 HydrophobicContact CB-CE3 3.94Å; L28-W38 HydrophobicContact CD1-CB 4.31Å; L28-P40 HydrophobicContact CD2-CG 3.88Å; L28-Y114 CarbonylContact O-C 3.45Å; L28-Y114 VanDerWaalsContact O-CA 3.25Å; L28-Y114 WeakPolarHBondContact O-CA 3.43Å; L28-R115 PolarHBondContact N-O 2.84Å; L28-R115 PolarHBondContact O-N 3.12Å; L28-A122 HydrophobicContact CD1-CB 3.96Å; L28-A122 WeakPolarHBondContact CD1-O 3.31Å; L28-L125 HydrophobicContact CD1-CB 3.7Å; L28-L125 HydrophobicContact CD1-CD1 4.09Å
29L98.8Very high91.2Very high0 Ų045 Ų450%026%0.259CS..EExtended strand (participates in β ladder)trans-111.1138.2176.1-45.2-175.2000108.9L27 W38 T39 P41 E62 A63 L107 H111L27-L29 HydrophobicContact CD1-CD2 3.93Å; L27-L29 HydrophobicContact CD2-CD2 4.13Å; L27-L29 HydrophobicContact CG-CD2 3.87Å; L29-W38 WeakPolarHBondContact O-CA 3.36Å; L29-T39 PolarHBondContact N-O 2.97Å; L29-T39 PolarHBondContact O-N 3.08Å; L29-P41 HydrophobicContact CD1-CB 3.91Å; L29-E62 HydrophobicContact CD1-CB 3.65Å; L29-A63 HydrophobicContact CD1-CB 4.24Å; L29-A63 HydrophobicContact CD2-CB 4.38Å; L29-L107 HydrophobicContact CD2-CD2 3.89Å; L29-H111 HydrophobicContact CB-CB 4.34Å; L29-H111 WeakPolarHBondContact CB-CD2 3.28Å
30Q98.6Very high92.8Very high34 Ų3443.3 Ų43.316%0.15925%0.248CC..EExtended strand (participates in β ladder)trans-95.5122.3176.7-164.2-178.937.500110.7H36 H37 W38 H111 Q112 D113Q30-H36 HydrophobicContact CG-CB 3.99Å; Q30-H36 VanDerWaalsContact CG-O 3.25Å; Q30-H36 WeakPolarHBondContact CG-O 3.49Å; Q30-H36 PolarHBondContact NE2-O 3.48Å; Q30-H37 WeakPolarHBondContact CA-O 3.48Å; Q30-W38 HydrophobicContact CB-CD2 3.74Å; Q30-W38 HydrophobicContact CB-CE3 3.81Å; Q30-W38 HydrophobicContact CB-CG 4.5Å; Q30-W38 HydrophobicContact CB-CH2 3.67Å; Q30-W38 HydrophobicContact CB-CZ2 3.58Å; Q30-W38 HydrophobicContact CB-CZ3 3.77Å; Q30-W38 VanDerWaalsContact CD-CZ2 3.46Å; Q30-W38 HydrophobicContact CG-CD2 4Å; Q30-W38 HydrophobicContact CG-CG 4.41Å; Q30-W38 HydrophobicContact CG-CH2 4.39Å; Q30-W38 HydrophobicContact CG-CZ2 3.78Å; Q30-H111 CarbonylContact O-C 3.48Å; Q30-H111 WeakPolarHBondContact O-CA 3.08Å; Q30-H111 WeakPolarHBondContact O-CB 3.27Å; Q30-Q112 HydrophobicContact CB-CG 4.38Å; Q30-Q112 HydrophobicContact CG-CG 4.42Å; Q30-Q112 PolarHBondContact O-N 3.47Å; Q30-D113 HydrophobicContact CB-CB 4.09Å; Q30-D113 PolarHBondContact N-O 3Å
31T97.2Very high94.2Very high9 Ų939.1 Ų39.16%0.05522%0.221CC..EExtended strand (participates in β ladder)trans-62.8139.4178.361.80000111.6Y33 H36 H37 E110T31-Y33 PolarHBondContact O-N 3.07Å; T31-Y33 PolarHBondContact OG1-O 3.38Å; T31-H36 WeakPolarHBondContact O-CA 3.38Å; T31-H36 PolarHBondContact O-ND1 3.38Å; T31-H36 WeakPolarHBondContact OG1-CA 3.39Å; T31-H37 PolarHBondContact N-O 3.07Å; T31-H37 PolarHBondContact OG1-N 2.99Å; T31-E110 CarbonylContact C-O 3.58Å; T31-E110 WeakPolarHBondContact CA-O 3.43Å
32S96.8Very high95.5Very high43 Ų4333.6 Ų33.630%0.30118%0.183SC..SBendtrans-76.4-8.9178.363.50000113.5H36 D109 E110S32-H36 PolarHBondContact O-CE1 3.49Å; S32-D109 WeakPolarHBondContact CB-O 3.24Å; S32-D109 PolarHBondContact OG-O 2.83Å; S32-E110 PolarHBondContact N-O 3.25Å; S32-E110 VanDerWaalsContact OG-C 3.31Å; S32-E110 PolarHBondContact OG-O 2.92Å
33Y91.9Very high96.5Very high129 Ų12932.4 Ų32.451%0.50617%0.171SC..SBendtrans-125.6170.3-17859.7-92.6000112.4T31 H36T31-Y33 PolarHBondContact O-N 3.07Å; T31-Y33 PolarHBondContact OG1-O 3.38Å; Y33-H36 PolarHBondContact O-N 3.35Å
34G91.1Very high96.9Very high62 Ų6236.2 Ų36.264%0.63919%0.188SC*.THydrogen-bonded Turntrans66.5-137.8176.300000111.9H36G34-H36 PolarHBondContact O-N 3.4Å
35E91.9Very high97Very high155 Ų15537.9 Ų37.972%0.72420%0.198SC*.THydrogen-bonded Turntrans-87.515.3178.6-57.6175.1-169.400112.6H37E35-H37 VanDerWaalsContact CB-CE1 3.41Å; E35-H37 WeakPolarHBondContact CB-CE1 3.45Å; E35-H37 PolarHBondContact O-N 2.72Å; E35-H37 IonicContact OE2-CE1 2.81Å; E35-H37 PolarHBondContact OE2-CE1 2.66Å; E35-H37 VanDerWaalsContact OE2-CE1 3.23Å; E35-H37 IonicContact OE2-NE2 3.18Å
36H95.5Very high96.9Very high72 Ų7240.4 Ų40.433%0.33321%0.213SC..  trans55.549.8176-53.6-66.7000113.6Q30 T31 S32 Y33 G34 Q112Q30-H36 HydrophobicContact CG-CB 3.99Å; Q30-H36 VanDerWaalsContact CG-O 3.25Å; Q30-H36 WeakPolarHBondContact CG-O 3.49Å; Q30-H36 PolarHBondContact NE2-O 3.48Å; T31-H36 WeakPolarHBondContact O-CA 3.38Å; T31-H36 PolarHBondContact O-ND1 3.38Å; T31-H36 WeakPolarHBondContact OG1-CA 3.39Å; S32-H36 PolarHBondContact O-CE1 3.49Å; Y33-H36 PolarHBondContact O-N 3.35Å; G34-H36 PolarHBondContact O-N 3.4Å; H36-Q112 PolarHBondContact ND1-NE2 2.7Å; H36-Q112 VanDerWaalsContact ND1-NE2 3.19Å
37H95.6Very high96.7Very high58 Ų5846.9 Ų46.927%0.26926%0.255SS..  trans-66.7150.8-179.3-58.9-57000111.9Q30 T31 E35 Y128Q30-H37 WeakPolarHBondContact CA-O 3.48Å; T31-H37 PolarHBondContact N-O 3.07Å; T31-H37 PolarHBondContact OG1-N 2.99Å; E35-H37 VanDerWaalsContact CB-CE1 3.41Å; E35-H37 WeakPolarHBondContact CB-CE1 3.45Å; E35-H37 PolarHBondContact O-N 2.72Å; E35-H37 IonicContact OE2-CE1 2.81Å; E35-H37 PolarHBondContact OE2-CE1 2.66Å; E35-H37 VanDerWaalsContact OE2-CE1 3.23Å; E35-H37 IonicContact OE2-NE2 3.18Å; H37-Y128 HydrophobicContact CB-CE2 4.4Å; H37-Y128 AromaticContact CE1-CZ 3.76Å; H37-Y128 PolarHBondContact CE1-OH 2.74Å; H37-Y128 AromaticContact CG-CE2 3.98Å; H37-Y128 AromaticContact ND1-CE2 3.68Å; H37-Y128 AromaticContact ND1-CZ 3.75Å; H37-Y128 PolarHBondContact ND1-OH 3.48Å; H37-Y128 VanDerWaalsContact ND1-OH 3.1Å; H37-Y128 PolarHBondContact NE2-OH 3.35Å; H37-Y128 VanDerWaalsContact NE2-OH 3.13Å
38W98.5Very high96.6Very high27 Ų2751.2 Ų51.210%0.10230%0.3CS..EExtended strand (participates in β ladder)trans-102.2120.6174.7-66.685000110.4L28 L29 Q30 D113 R115 L125L28-W38 HydrophobicContact CB-CB 4.34Å; L28-W38 HydrophobicContact CB-CE3 3.94Å; L28-W38 HydrophobicContact CD1-CB 4.31Å; L29-W38 WeakPolarHBondContact O-CA 3.36Å; Q30-W38 HydrophobicContact CB-CD2 3.74Å; Q30-W38 HydrophobicContact CB-CE3 3.81Å; Q30-W38 HydrophobicContact CB-CG 4.5Å; Q30-W38 HydrophobicContact CB-CH2 3.67Å; Q30-W38 HydrophobicContact CB-CZ2 3.58Å; Q30-W38 HydrophobicContact CB-CZ3 3.77Å; Q30-W38 VanDerWaalsContact CD-CZ2 3.46Å; Q30-W38 HydrophobicContact CG-CD2 4Å; Q30-W38 HydrophobicContact CG-CG 4.41Å; Q30-W38 HydrophobicContact CG-CH2 4.39Å; Q30-W38 HydrophobicContact CG-CZ2 3.78Å; W38-D113 HydrophobicContact CH2-CB 3.81Å; W38-D113 HydrophobicContact CZ2-CB 4.44Å; W38-R115 HydrophobicContact CE3-CG 4.44Å; W38-R115 HydrophobicContact CH2-CG 3.63Å; W38-R115 HydrophobicContact CZ3-CB 4Å; W38-R115 HydrophobicContact CZ3-CG 3.59Å; W38-L125 HydrophobicContact CB-CB 4.02Å; W38-L125 HydrophobicContact CD2-CB 4.49Å; W38-L125 HydrophobicContact CD2-CD2 4.27Å; W38-L125 HydrophobicContact CG-CB 4.03Å; W38-L125 HydrophobicContact CG-CD2 4.36Å
39T98.4Very high96.4Very high16 Ų1653.4 Ų53.410%0.09831%0.31CS..EExtended strand (participates in β ladder)trans-138.1157.1175.8650000111.1L29 L131L29-T39 PolarHBondContact N-O 2.97Å; L29-T39 PolarHBondContact O-N 3.08Å; T39-L131 HydrophobicContact CG2-CD2 3.98Å
40P98.7Very high96.4Very high1 Ų157.7 Ų57.71%0.00633%0.333CS..  trans-58.8156.9161.2-15.227.8000110.3F8 I9 L28 K42 Y93 L131F8-P40 WeakPolarHBondContact O-CB 3.42Å; I9-P40 HydrophobicContact CG1-CG 4.2Å; L28-P40 HydrophobicContact CD2-CG 3.88Å; P40-K42 VanDerWaalsContact O-CG 3.31Å; P40-K42 WeakPolarHBondContact O-CG 3.42Å; P40-K42 PolarHBondContact O-N 2.67Å; P40-Y93 HydrophobicContact CB-CD1 4.37Å; P40-Y93 HydrophobicContact CB-CE1 3.74Å; P40-Y93 HydrophobicContact CG-CE1 4.1Å; P40-Y93 PolarHBondContact O-OH 3.43Å; P40-L131 HydrophobicContact CG-CD1 4.33Å
41P98.6Very high96.3Very high0 Ų057.9 Ų57.90%034%0.335CS..SBendtrans-58.4135.9-18021.9-32.5000111.9G7 F8 V10 L29 T59 E62G7-P41 WeakPolarHBondContact CA-O 3.33Å; F8-P41 PolarHBondContact N-O 3.24Å; F8-P41 WeakPolarHBondContact O-CD 3.33Å; V10-P41 HydrophobicContact CG2-CG 3.94Å; L29-P41 HydrophobicContact CD1-CB 3.91Å; P41-T59 HydrophobicContact CB-CG2 4.3Å; P41-T59 HydrophobicContact CG-CG2 3.85Å; P41-E62 WeakPolarHBondContact CA-OE2 3.36Å; P41-E62 HydrophobicContact CB-CB 4.39Å; P41-E62 WeakPolarHBondContact CB-OE2 3.34Å
42K98.4Very high96.4Very high17 Ų1760.4 Ų60.47%0.07435%0.348CS..EExtended strand (participates in β ladder)trans-175.7134.3-17750.5126.3-160.858.10112.7C6 P40 E62 V91 Y93C6-K42 VanDerWaalsContact O-CA 3.24Å; C6-K42 WeakPolarHBondContact O-CA 3.41Å; C6-K42 WeakPolarHBondContact O-CB 3.38Å; P40-K42 VanDerWaalsContact O-CG 3.31Å; P40-K42 WeakPolarHBondContact O-CG 3.42Å; P40-K42 PolarHBondContact O-N 2.67Å; K42-E62 PolarHBondContact N-OE2 3.23Å; K42-E62 VanDerWaalsContact O-OE1 3.06Å; K42-V91 HydrophobicContact CB-CG1 4.33Å; K42-V91 HydrophobicContact CD-CG1 4.03Å; K42-V91 HydrophobicContact CD-CG2 4.45Å; K42-Y93 HydrophobicContact CB-CE1 3.96Å; K42-Y93 HydrophobicContact CG-CE1 4.1Å; K42-Y93 VanDerWaalsContact CG-OH 3.24Å; K42-Y93 WeakPolarHBondContact CG-OH 3.37Å
43G97.9Very high96.4Very high8 Ų861.3 Ų61.38%0.08235%0.352CS..EExtended strand (participates in β ladder)trans-141.5-166.3170.100000112.8A5 C6 E58A5-G43 CarbonylContact C-O 3.59Å; A5-G43 WeakPolarHBondContact CA-O 3.48Å; A5-G43 WeakPolarHBondContact CB-O 3.49Å; C6-G43 PolarHBondContact N-O 3.37Å; C6-G43 PolarHBondContact O-N 3.08Å; G43-E58 WeakPolarHBondContact CA-OE1 3.41Å; G43-E58 WeakPolarHBondContact CA-OE2 3.31Å
44H97.5Very high96.7Very high94 Ų9455.1 Ų55.144%0.43533%0.328SS..EExtended strand (participates in β ladder)trans-81146.9-165.2-64.496.4000111.6D46 T54 R57 E58H44-D46 PolarHBondContact O-N 2.83Å; H44-T54 WeakPolarHBondContact O-CG2 3.41Å; H44-R57 PolarHBondContact O-NH2 3.11Å; H44-E58 PolarHBondContact N-OE1 2.8Å; H44-E58 VanDerWaalsContact N-OE1 3.17Å
45V97.8Very high97.1Very high39 Ų3952.2 Ų52.224%0.23630%0.297CS..PPolyproline II helixtrans-73.6123.2172.1-178.50000109.2R4 C6 T54R4-V45 HydrophobicContact CB-CG2 4.26Å; R4-V45 HydrophobicContact CG-CG2 3.84Å; R4-V45 PolarHBondContact O-N 3.42Å; R4-V45 VanDerWaalsContact O-N 3.15Å; C6-V45 HydrophobicContact CB-CG2 4.44Å; C6-V45 WeakPolarHBondContact SG-CG2 3.39Å; V45-T54 HydrophobicContact CB-CG2 4.45Å; V45-T54 HydrophobicContact CG2-CG2 4.02Å
46D95.8Very high97.4Very high83 Ų8347.1 Ų47.144%0.44428%0.275SS..PPolyproline II helixtrans-79153.7176.6-85.2-11.8000112.1H44 G48 E49 R57H44-D46 PolarHBondContact O-N 2.83Å; D46-G48 PolarHBondContact O-N 2.68Å; D46-E49 HydrophobicContact CB-CB 4.18Å; D46-E49 WeakPolarHBondContact O-CB 3.2Å; D46-E49 PolarHBondContact O-N 2.87Å; D46-R57 IonicContact OD2-NH2 3.84Å
47P95.1Very high97.6Very high137 Ų13745.9 Ų45.989%0.8927%0.267SS*.THydrogen-bonded Turntrans-57.2114.7179-25.134.8000112.8
48G95Very high97.7Very high92 Ų9243.9 Ų43.995%0.94826%0.258SS*.THydrogen-bonded Turntrans88.60.2178.200000114.9D46D46-G48 PolarHBondContact O-N 2.68Å
49E96.4Very high97.7Very high45 Ų4542.6 Ų42.621%0.2125%0.253CS..  trans-83.5142.2172.7-162.5175.4-132.700110.5D46 T53 T54 R57D46-E49 HydrophobicContact CB-CB 4.18Å; D46-E49 WeakPolarHBondContact O-CB 3.2Å; D46-E49 PolarHBondContact O-N 2.87Å; E49-T53 HydrophobicContact CG-CG2 3.8Å; E49-T54 VanDerWaalsContact CD-OG1 3.28Å; E49-T54 WeakPolarHBondContact CG-OG1 3.5Å; E49-T54 WeakPolarHBondContact OE2-CA 3.29Å; E49-T54 WeakPolarHBondContact OE2-CB 3.34Å; E49-T54 PolarHBondContact OE2-OG1 2.95Å; E49-R57 IonicContact OE1-CZ 3.63Å; E49-R57 IonicContact OE1-NE 3.35Å; E49-R57 PolarHBondContact OE1-NE 2.91Å; E49-R57 IonicContact OE2-CZ 3.77Å; E49-R57 IonicContact OE2-NE 3.23Å; E49-R57 PolarHBondContact OE2-NE 2.87Å; E49-R57 IonicContact OE2-NH2 3.03Å; E49-R57 PolarHBondContact OE2-NH2 3.39Å
50D97.1Very high97.8Very high91 Ų9147.6 Ų47.649%0.48727%0.273SS..  trans-84.1154.5170.574.588.1000111.4L52 T53 T54D50-L52 VanDerWaalsContact C-N 3.32Å; D50-L52 PolarHBondContact O-N 3.41Å; D50-L52 PolarHBondContact OD1-N 3Å; D50-T53 VanDerWaalsContact CG-OG1 3.25Å; D50-T53 WeakPolarHBondContact O-CB 3.31Å; D50-T53 PolarHBondContact O-N 2.8Å; D50-T53 PolarHBondContact OD1-N 2.78Å; D50-T53 PolarHBondContact OD1-OG1 3.33Å; D50-T53 WeakPolarHBondContact OD2-CB 3.48Å; D50-T53 PolarHBondContact OD2-OG1 2.97Å; D50-T54 PolarHBondContact O-N 2.66Å; D50-T54 PolarHBondContact O-OG1 2.91Å
51D97.9Very high97.7Very high38 Ų3852.3 Ų52.320%0.20330%0.295CS..Hα-helixtrans-61.5-35.2-169.6-58.6-43.4000114.3R4 C6 T54 A55 L92 W94R4-D51 IonicContact CZ-OD1 2.86Å; R4-D51 IonicContact CZ-OD2 3.48Å; R4-D51 IonicContact NE-OD1 3.78Å; R4-D51 PolarHBondContact NE-OD1 3.33Å; R4-D51 IonicContact NE-OD2 3.21Å; R4-D51 IonicContact NH2-OD1 3.59Å; R4-D51 PolarHBondContact NH2-OD1 3.43Å; R4-D51 VanDerWaalsContact NH2-OD1 3.08Å; R4-D51 IonicContact NH2-OD2 3.99Å; R4-D51 PolarHBondContact NH2-OD2 2.96Å; C6-D51 VanDerWaalsContact CB-O 3.23Å; C6-D51 WeakPolarHBondContact CB-O 3.23Å; C6-D51 VanDerWaalsContact SG-CB 3.51Å; D51-T54 WeakPolarHBondContact O-CB 3.29Å; D51-T54 PolarHBondContact O-N 3.12Å; D51-A55 PolarHBondContact O-N 3.42Å; D51-L92 HydrophobicContact CB-CD1 4.35Å; D51-W94 HydrophobicContact CB-CH2 3.35Å; D51-W94 HydrophobicContact CB-CZ2 4.15Å; D51-W94 HydrophobicContact CB-CZ3 4.03Å
52L97.6Very high97.8Very high61 Ų6152.4 Ų52.432%0.31930%0.296SS..Hα-helixtrans-76.3-37.1-178.8-170.867.5000110.5F8 D50 T54 A55 L56 W94F8-L52 HydrophobicContact CE1-CD1 3.88Å; F8-L52 HydrophobicContact CZ-CD1 3.6Å; F8-L52 HydrophobicContact CZ-CG 4.5Å; D50-L52 VanDerWaalsContact C-N 3.32Å; D50-L52 PolarHBondContact O-N 3.41Å; D50-L52 PolarHBondContact OD1-N 3Å; L52-T54 VanDerWaalsContact C-N 3.35Å; L52-A55 PolarHBondContact O-N 3.32Å; L52-L56 PolarHBondContact O-N 2.88Å; L52-W94 HydrophobicContact CD1-CB 4.22Å; L52-W94 HydrophobicContact CD1-CD2 3.66Å; L52-W94 HydrophobicContact CD1-CE3 4.22Å; L52-W94 HydrophobicContact CD1-CG 3.63Å
53T98.3Very high97.8Very high62 Ų6251.6 Ų51.638%0.3829%0.292SS..Hα-helixtrans-60.3-44.4169.5-63.50000111E49 D50 A55 L56 R57E49-T53 HydrophobicContact CG-CG2 3.8Å; D50-T53 VanDerWaalsContact CG-OG1 3.25Å; D50-T53 WeakPolarHBondContact O-CB 3.31Å; D50-T53 PolarHBondContact O-N 2.8Å; D50-T53 PolarHBondContact OD1-N 2.78Å; D50-T53 PolarHBondContact OD1-OG1 3.33Å; D50-T53 WeakPolarHBondContact OD2-CB 3.48Å; D50-T53 PolarHBondContact OD2-OG1 2.97Å; T53-A55 PolarHBondContact O-N 3.48Å; T53-L56 PolarHBondContact O-N 3.21Å; T53-R57 WeakPolarHBondContact O-CB 3.45Å; T53-R57 PolarHBondContact O-N 3.2Å
54T98.6Very high97.8Very high0 Ų052.6 Ų52.60%030%0.303CS..Hα-helixtrans-56.8-49.7172.7-60.40000111.3C6 H44 V45 E49 D50 D51 L52 L56 R57 E58C6-T54 HydrophobicContact CB-CG2 3.76Å; H44-T54 WeakPolarHBondContact O-CG2 3.41Å; V45-T54 HydrophobicContact CB-CG2 4.45Å; V45-T54 HydrophobicContact CG2-CG2 4.02Å; E49-T54 VanDerWaalsContact CD-OG1 3.28Å; E49-T54 WeakPolarHBondContact CG-OG1 3.5Å; E49-T54 WeakPolarHBondContact OE2-CA 3.29Å; E49-T54 WeakPolarHBondContact OE2-CB 3.34Å; E49-T54 PolarHBondContact OE2-OG1 2.95Å; D50-T54 PolarHBondContact O-N 2.66Å; D50-T54 PolarHBondContact O-OG1 2.91Å; D51-T54 WeakPolarHBondContact O-CB 3.29Å; D51-T54 PolarHBondContact O-N 3.12Å; L52-T54 VanDerWaalsContact C-N 3.35Å; T54-L56 VanDerWaalsContact C-N 3.28Å; T54-L56 PolarHBondContact O-N 2.9Å; T54-R57 PolarHBondContact O-N 2.96Å; T54-E58 HydrophobicContact CG2-CG 3.97Å; T54-E58 WeakPolarHBondContact O-CB 3.37Å; T54-E58 WeakPolarHBondContact O-CG 3.15Å; T54-E58 PolarHBondContact O-N 3.1Å
55A98.7Very high97.9Very high0 Ų048.1 Ų48.10%028%0.282CS..Hα-helixtrans-58-39.6179.700000112.8C6 F8 D51 L52 T53 T59 W94C6-A55 HydrophobicContact CB-CB 4.18Å; F8-A55 HydrophobicContact CD2-CB 3.88Å; F8-A55 WeakPolarHBondContact CD2-O 3.42Å; F8-A55 VanDerWaalsContact CE2-C 3.47Å; F8-A55 HydrophobicContact CE2-CB 3.62Å; F8-A55 HydrophobicContact CG-CB 4.45Å; F8-A55 HydrophobicContact CZ-CB 4.01Å; D51-A55 PolarHBondContact O-N 3.42Å; L52-A55 PolarHBondContact O-N 3.32Å; T53-A55 PolarHBondContact O-N 3.48Å; A55-T59 VanDerWaalsContact O-CB 3.28Å; A55-T59 WeakPolarHBondContact O-CB 3.41Å; A55-T59 PolarHBondContact O-N 2.59Å; A55-T59 PolarHBondContact O-OG1 3.29Å; A55-W94 HydrophobicContact CB-CE3 3.96Å; A55-W94 HydrophobicContact CB-CZ3 4.32Å
56L98.6Very high97.9Very high48 Ų4846.4 Ų46.425%0.25127%0.272SS..Hα-helixtrans-68.5-46.4177.2-80.1170.3000112F8 L52 T53 T54 K60 A67 L70F8-L56 HydrophobicContact CE2-CB 4.22Å; F8-L56 HydrophobicContact CE2-CD2 3.59Å; F8-L56 HydrophobicContact CE2-CG 3.62Å; F8-L56 HydrophobicContact CZ-CD2 4Å; F8-L56 HydrophobicContact CZ-CG 3.95Å; L52-L56 PolarHBondContact O-N 2.88Å; T53-L56 PolarHBondContact O-N 3.21Å; T54-L56 VanDerWaalsContact C-N 3.28Å; T54-L56 PolarHBondContact O-N 2.9Å; L56-K60 WeakPolarHBondContact O-CB 3.37Å; L56-K60 PolarHBondContact O-N 3.4Å; L56-A67 HydrophobicContact CD2-CB 4.29Å; L56-L70 HydrophobicContact CD2-CD1 4.29Å
57R98.7Very high98Very high47 Ų4745.3 Ų45.318%0.17727%0.274CS..Hα-helixtrans-59.5-52.8177.7176.8-179.355.270.6-0.4110.4H44 D46 E49 T53 T54 T59 K60 E61H44-R57 PolarHBondContact O-NH2 3.11Å; D46-R57 IonicContact OD2-NH2 3.84Å; E49-R57 IonicContact OE1-CZ 3.63Å; E49-R57 IonicContact OE1-NE 3.35Å; E49-R57 PolarHBondContact OE1-NE 2.91Å; E49-R57 IonicContact OE2-CZ 3.77Å; E49-R57 IonicContact OE2-NE 3.23Å; E49-R57 PolarHBondContact OE2-NE 2.87Å; E49-R57 IonicContact OE2-NH2 3.03Å; E49-R57 PolarHBondContact OE2-NH2 3.39Å; T53-R57 WeakPolarHBondContact O-CB 3.45Å; T53-R57 PolarHBondContact O-N 3.2Å; T54-R57 PolarHBondContact O-N 2.96Å; R57-T59 VanDerWaalsContact C-N 3.33Å; R57-T59 PolarHBondContact O-N 3.33Å; R57-K60 CarbonylContact O-C 3.57Å; R57-K60 WeakPolarHBondContact O-CA 3.36Å; R57-K60 WeakPolarHBondContact O-CB 3.38Å; R57-K60 PolarHBondContact O-N 2.92Å; R57-E61 WeakPolarHBondContact CD-OE1 3.15Å; R57-E61 HydrophobicContact CG-CG 4.32Å; R57-E61 WeakPolarHBondContact CG-OE1 3.47Å; R57-E61 IonicContact NH1-OE1 3.36Å; R57-E61 IonicContact NH1-OE2 2.75Å; R57-E61 PolarHBondContact NH1-OE2 3.18Å; R57-E61 WeakPolarHBondContact O-CG 3.22Å; R57-E61 PolarHBondContact O-N 2.75Å
58E98.7Very high98.1Very high15 Ų1544.5 Ų44.57%0.0726%0.259CS..Hα-helixtrans-63-39.2-177.5-68.4-70.7-179.400111.9G43 H44 T54 K60 E61 E62G43-E58 WeakPolarHBondContact CA-OE1 3.41Å; G43-E58 WeakPolarHBondContact CA-OE2 3.31Å; H44-E58 PolarHBondContact N-OE1 2.8Å; H44-E58 VanDerWaalsContact N-OE1 3.17Å; T54-E58 HydrophobicContact CG2-CG 3.97Å; T54-E58 WeakPolarHBondContact O-CB 3.37Å; T54-E58 WeakPolarHBondContact O-CG 3.15Å; T54-E58 PolarHBondContact O-N 3.1Å; E58-K60 VanDerWaalsContact C-N 3.3Å; E58-K60 PolarHBondContact O-N 2.81Å; E58-E61 PolarHBondContact O-N 2.89Å; E58-E62 WeakPolarHBondContact O-CB 3.42Å; E58-E62 WeakPolarHBondContact O-CG 3.24Å; E58-E62 PolarHBondContact O-N 3.46Å
59T98.8Very high98.2Very high0 Ų043 Ų430%023%0.227CC..Hα-helixtrans-66-34.1175.3-59.80000112.5F8 V10 P41 A55 R57 A63 L65 L70F8-T59 WeakPolarHBondContact CD2-OG1 3.27Å; V10-T59 HydrophobicContact CG2-CG2 3.86Å; P41-T59 HydrophobicContact CB-CG2 4.3Å; P41-T59 HydrophobicContact CG-CG2 3.85Å; A55-T59 VanDerWaalsContact O-CB 3.28Å; A55-T59 WeakPolarHBondContact O-CB 3.41Å; A55-T59 PolarHBondContact O-N 2.59Å; A55-T59 PolarHBondContact O-OG1 3.29Å; R57-T59 VanDerWaalsContact C-N 3.33Å; R57-T59 PolarHBondContact O-N 3.33Å; T59-A63 WeakPolarHBondContact O-CB 3.36Å; T59-A63 PolarHBondContact O-N 3.19Å; T59-A63 VanDerWaalsContact O-N 3.1Å; T59-L65 HydrophobicContact CG2-CB 4.08Å; T59-L65 PolarHBondContact O-N 2.99Å; T59-L70 HydrophobicContact CG2-CD1 3.88Å
60K98.8Very high98.3Very high121 Ų12141.1 Ų41.153%0.52622%0.218SC..Hα-helixtrans-70.2-41.6172.5-175.9178.5177.2176.80111.8L56 R57 E58 G64L56-K60 WeakPolarHBondContact O-CB 3.37Å; L56-K60 PolarHBondContact O-N 3.4Å; R57-K60 CarbonylContact O-C 3.57Å; R57-K60 WeakPolarHBondContact O-CA 3.36Å; R57-K60 WeakPolarHBondContact O-CB 3.38Å; R57-K60 PolarHBondContact O-N 2.92Å; E58-K60 VanDerWaalsContact C-N 3.3Å; E58-K60 PolarHBondContact O-N 2.81Å; K60-G64 WeakPolarHBondContact O-CA 3.21Å; K60-G64 PolarHBondContact O-N 2.91Å
61E98.6Very high98.4Very high100 Ų10041.8 Ų41.847%0.46722%0.217SC..Hα-helixtrans-68.2-47.3-179.1-74.1171.6178.200111.6R57 E58 S108R57-E61 WeakPolarHBondContact CD-OE1 3.15Å; R57-E61 HydrophobicContact CG-CG 4.32Å; R57-E61 WeakPolarHBondContact CG-OE1 3.47Å; R57-E61 IonicContact NH1-OE1 3.36Å; R57-E61 IonicContact NH1-OE2 2.75Å; R57-E61 PolarHBondContact NH1-OE2 3.18Å; R57-E61 WeakPolarHBondContact O-CG 3.22Å; R57-E61 PolarHBondContact O-N 2.75Å; E58-E61 PolarHBondContact O-N 2.89Å; E61-S108 WeakPolarHBondContact O-CB 3.08Å
62E98.7Very high98.4Very high3 Ų342.2 Ų42.21%0.01422%0.221CC..Hα-helixtrans-83.9-26.9-174.2-63.5-176.4155.400114.2L29 P41 K42 E58 L107 H111L29-E62 HydrophobicContact CD1-CB 3.65Å; P41-E62 WeakPolarHBondContact CA-OE2 3.36Å; P41-E62 HydrophobicContact CB-CB 4.39Å; P41-E62 WeakPolarHBondContact CB-OE2 3.34Å; K42-E62 PolarHBondContact N-OE2 3.23Å; K42-E62 VanDerWaalsContact O-OE1 3.06Å; E58-E62 WeakPolarHBondContact O-CB 3.42Å; E58-E62 WeakPolarHBondContact O-CG 3.24Å; E58-E62 PolarHBondContact O-N 3.46Å; E62-L107 WeakPolarHBondContact O-CA 3.4Å; E62-L107 WeakPolarHBondContact O-CD2 3.45Å; E62-H111 IonicContact OE1-CE1 3.54Å; E62-H111 PolarHBondContact OE1-CE1 2.89Å; E62-H111 IonicContact OE2-CE1 2.81Å
63A98.8Very high98.4Very high0 Ų040 Ų400%021%0.209CC..Hα-helixtrans-127.5-3.3-174.800000114.9L27 L29 T59 L65 V105 T106L27-A63 HydrophobicContact CD2-CB 4.03Å; L29-A63 HydrophobicContact CD1-CB 4.24Å; L29-A63 HydrophobicContact CD2-CB 4.38Å; T59-A63 WeakPolarHBondContact O-CB 3.36Å; T59-A63 PolarHBondContact O-N 3.19Å; T59-A63 VanDerWaalsContact O-N 3.1Å; A63-L65 HydrophobicContact CB-CD1 4.27Å; A63-L65 HydrophobicContact CB-CG 4.23Å; A63-L65 PolarHBondContact O-N 2.96Å; A63-V105 HydrophobicContact CB-CG1 4.16Å; A63-V105 WeakPolarHBondContact O-CA 3.32Å; A63-T106 CarbonylContact C-O 3.58Å; A63-T106 VanDerWaalsContact CA-O 3.27Å; A63-T106 WeakPolarHBondContact CA-O 3.46Å; A63-T106 PolarHBondContact O-N 3.43Å
64G98.5Very high98.2Very high29 Ų2943.6 Ų43.630%0.29923%0.226SC..SBendtrans736.7-176.100000114.3K60 G66 T106K60-G64 WeakPolarHBondContact O-CA 3.21Å; K60-G64 PolarHBondContact O-N 2.91Å; G64-G66 PolarHBondContact O-N 3.25Å; G64-T106 PolarHBondContact N-O 3.23Å
65L98.7Very high98.1Very high0 Ų047.2 Ų47.20%026%0.263CS..  trans-98.791.3-172.6-63177.5000111.5V10 L27 T59 A63 H69 L70 L98 A103 V105V10-L65 HydrophobicContact CG1-CD1 4.26Å; L27-L65 HydrophobicContact CD2-CD1 3.78Å; T59-L65 HydrophobicContact CG2-CB 4.08Å; T59-L65 PolarHBondContact O-N 2.99Å; A63-L65 HydrophobicContact CB-CD1 4.27Å; A63-L65 HydrophobicContact CB-CG 4.23Å; A63-L65 PolarHBondContact O-N 2.96Å; L65-H69 HydrophobicContact CD2-CB 4.22Å; L65-L70 HydrophobicContact CB-CD2 4.47Å; L65-L98 HydrophobicContact CD1-CD1 4.06Å; L65-L98 HydrophobicContact CD2-CD1 3.87Å; L65-A103 HydrophobicContact CD2-CB 4.23Å; L65-V105 HydrophobicContact CD1-CG2 4.4Å
66G98.1Very high98Very high2 Ų248 Ų482%0.02127%0.267CS..  trans-75.8177.4174.700000115.8G64 E68 H69 L70G64-G66 PolarHBondContact O-N 3.25Å; G66-E68 VanDerWaalsContact C-OE2 3.28Å; G66-E68 WeakPolarHBondContact CA-OE2 3.39Å; G66-E68 PolarHBondContact O-N 3.28Å; G66-E68 VanDerWaalsContact O-N 3.14Å; G66-H69 PolarHBondContact N-ND1 2.9Å; G66-H69 VanDerWaalsContact N-ND1 3.18Å; G66-H69 WeakPolarHBondContact O-CB 3.13Å; G66-H69 PolarHBondContact O-N 3.25Å; G66-L70 PolarHBondContact O-N 3.18Å
67A97.8Very high98Very high60 Ų6049.6 Ų49.650%0.49628%0.278SS..THydrogen-bonded Turntrans-56.8-29.4-179.600000113.7L56 H69 L70L56-A67 HydrophobicContact CD2-CB 4.29Å; A67-H69 PolarHBondContact O-N 3.32Å; A67-L70 PolarHBondContact O-N 3.04Å; A67-L70 VanDerWaalsContact O-O 3.09Å
68E97.5Very high97.9Very high121 Ų12150.6 Ų50.657%0.56529%0.285SS*.THydrogen-bonded Turntrans-65.1-24174.369.2-78.3-173.700113.3G66 R99G66-E68 VanDerWaalsContact C-OE2 3.28Å; G66-E68 WeakPolarHBondContact CA-OE2 3.39Å; G66-E68 PolarHBondContact O-N 3.28Å; G66-E68 VanDerWaalsContact O-N 3.14Å; E68-R99 VanDerWaalsContact O-CD 3.29Å; E68-R99 WeakPolarHBondContact O-CD 3.34Å
69H98.5Very high97.9Very high59 Ų5953.4 Ų53.427%0.27330%0.298SS..THydrogen-bonded Turntrans-92.4-21.5178.1-56103.9000112.6L65 G66 A67 L98 R99L65-H69 HydrophobicContact CD2-CB 4.22Å; G66-H69 PolarHBondContact N-ND1 2.9Å; G66-H69 VanDerWaalsContact N-ND1 3.18Å; G66-H69 WeakPolarHBondContact O-CB 3.13Å; G66-H69 PolarHBondContact O-N 3.25Å; A67-H69 PolarHBondContact O-N 3.32Å; H69-L98 HydrophobicContact CB-CD1 4.05Å; H69-R99 WeakPolarHBondContact O-CB 3.26Å; H69-R99 WeakPolarHBondContact O-CG 3.24Å; H69-R99 PolarHBondContact O-N 3.47Å
70L98.4Very high97.8Very high6 Ų654 Ų543%0.03130%0.301CS..EExtended strand (participates in β ladder)trans-110143.5-166.8-60.4177.8000112.4F8 V10 L56 T59 L65 G66 A67 A96 E97 L98 R99F8-L70 HydrophobicContact CD2-CD1 4.33Å; V10-L70 HydrophobicContact CG1-CD2 3.88Å; V10-L70 HydrophobicContact CG2-CD2 4.4Å; L56-L70 HydrophobicContact CD2-CD1 4.29Å; T59-L70 HydrophobicContact CG2-CD1 3.88Å; L65-L70 HydrophobicContact CB-CD2 4.47Å; G66-L70 PolarHBondContact O-N 3.18Å; A67-L70 PolarHBondContact O-N 3.04Å; A67-L70 VanDerWaalsContact O-O 3.09Å; L70-A96 HydrophobicContact CB-CB 4.34Å; L70-A96 HydrophobicContact CD1-CB 4.45Å; L70-A96 HydrophobicContact CD2-CB 4.23Å; L70-E97 CarbonylContact C-O 3.59Å; L70-L98 HydrophobicContact CD2-CD1 4.14Å; L70-R99 VanDerWaalsContact O-CZ 3.32Å; L70-R99 PolarHBondContact O-NE 3.36Å; L70-R99 PolarHBondContact O-NH2 2.83Å
71K98Very high97.6Very high105 Ų10556.2 Ų56.246%0.45731%0.306SS..EExtended strand (participates in β ladder)trans-117.6106.5165.2179.2-170.3173.2-166.20107.7I73 A96 E97 R99K71-I73 PolarHBondContact O-N 3.14Å; K71-A96 WeakPolarHBondContact O-CA 3.49Å; K71-E97 HydrophobicContact CB-CB 4.39Å; K71-E97 PolarHBondContact N-O 3.07Å; K71-E97 PolarHBondContact O-N 2.88Å; K71-R99 HydrophobicContact CB-CG 4.34Å
72V98.1Very high97.3Very high48 Ų4855.2 Ų55.229%0.29130%0.299SS..EExtended strand (participates in β ladder)trans-64.3134.9175.4-1770000109.2F8F8-V72 HydrophobicContact CE1-CG1 4.19Å; F8-V72 HydrophobicContact CE1-CG2 3.85Å; F8-V72 HydrophobicContact CZ-CG2 3.85Å
73I97.6Very high97Very high13 Ų1362.2 Ų62.27%0.06733%0.331CS..EExtended strand (participates in β ladder)trans-97.5120.3178.4-55.1-54.7000108.7F11 K71 L95 E97F11-I73 HydrophobicContact CE1-CG1 3.86Å; F11-I73 HydrophobicContact CZ-CD1 4.49Å; F11-I73 HydrophobicContact CZ-CG1 4.22Å; K71-I73 PolarHBondContact O-N 3.14Å; I73-L95 HydrophobicContact CB-CB 4.2Å; I73-L95 HydrophobicContact CB-CD2 4.28Å; I73-L95 HydrophobicContact CB-CG 4.28Å; I73-L95 HydrophobicContact CG1-CD2 4.48Å; I73-L95 HydrophobicContact CG1-CG 4.28Å; I73-L95 HydrophobicContact CG2-CD2 4.34Å; I73-L95 PolarHBondContact N-O 3.33Å; I73-E97 HydrophobicContact CD1-CB 4.1Å
74D94.1Very high96.4Very high139 Ų13964.9 Ų64.974%0.74335%0.348SS*.EExtended strand (participates in β ladder)trans-68.1155.7179-64.4-41.5000112.2F76 H141D74-F76 VanDerWaalsContact C-N 3.28Å; D74-F76 PolarHBondContact O-N 3Å; D74-H141 PolarHBondContact O-NE2 2.94Å
75G95.6Very high95.9Very high76 Ų7675.2 Ų75.278%0.78438%0.378SS*.EExtended strand (participates in β ladder)trans777.5173.400000115.2H141G75-H141 PolarHBondContact O-CE1 2.93Å; G75-H141 VanDerWaalsContact O-CE1 3.25Å
76F97.6Very high95.5Very high16 Ų1678.1 Ų78.17%0.0741%0.408CS..EExtended strand (participates in β ladder)trans-122.9121.3173.1-171.3-86.3000111.6I9 D74 Q78 L95 A137 A138 H141I9-F76 HydrophobicContact CD1-CE1 3.79Å; I9-F76 HydrophobicContact CD1-CZ 4.2Å; D74-F76 VanDerWaalsContact C-N 3.28Å; D74-F76 PolarHBondContact O-N 3Å; F76-Q78 HydrophobicContact CE1-CB 4.09Å; F76-Q78 HydrophobicContact CZ-CB 4.09Å; F76-L95 HydrophobicContact CB-CB 4.03Å; F76-L95 HydrophobicContact CB-CD2 4.32Å; F76-L95 HydrophobicContact CD1-CB 3.62Å; F76-L95 HydrophobicContact CD1-CD2 4.44Å; F76-L95 HydrophobicContact CE1-CB 4.38Å; F76-L95 HydrophobicContact CG-CB 3.99Å; F76-L95 HydrophobicContact CG-CD2 4.19Å; F76-A137 HydrophobicContact CE2-CB 4.09Å; F76-A137 HydrophobicContact CZ-CB 4.34Å; F76-A138 HydrophobicContact CE1-CB 4.31Å; F76-A138 VanDerWaalsContact CE2-CA 3.49Å; F76-A138 HydrophobicContact CE2-CB 4.13Å; F76-A138 HydrophobicContact CZ-CB 3.77Å; F76-H141 HydrophobicContact CD2-CB 3.74Å; F76-H141 AromaticContact CD2-CG 3.78Å; F76-H141 HydrophobicContact CE2-CB 4.27Å
77V97.7Very high95.2Very high81 Ų8185.9 Ų85.949%0.49144%0.436SS..EExtended strand (participates in β ladder)trans-146.4134.416462.80000108.1Y93 W94V77-Y93 CarbonylContact C-O 3.58Å; V77-Y93 WeakPolarHBondContact CA-O 3.43Å; V77-W94 HydrophobicContact CG2-CD2 4.36Å; V77-W94 HydrophobicContact CG2-CZ2 4.08Å
78Q97.9Very high95Very high69 Ų6986.3 Ų86.332%0.32243%0.434SS..EExtended strand (participates in β ladder)trans-122.9130.4176.9-168.864.548.800110.1F76 L80 Y93 T134F76-Q78 HydrophobicContact CE1-CB 4.09Å; F76-Q78 HydrophobicContact CZ-CB 4.09Å; Q78-L80 HydrophobicContact CG-CD1 4.06Å; Q78-Y93 PolarHBondContact N-O 2.91Å; Q78-Y93 PolarHBondContact O-N 2.81Å; Q78-T134 HydrophobicContact CB-CG2 3.96Å; Q78-T134 HydrophobicContact CG-CG2 3.76Å; Q78-T134 WeakPolarHBondContact CG-OG1 3.39Å
79E97.8Very high94.9Very high73 Ų7382 Ų8234%0.34141%0.414SS..EExtended strand (participates in β ladder)trans-100.9130.7174.4-174.3178.4-178.400110.3R81 E90 V91 L92E79-R81 VanDerWaalsContact CD-NH2 3.3Å; E79-R81 HydrophobicContact CG-CG 4.36Å; E79-R81 IonicContact OE1-CZ 2.66Å; E79-R81 IonicContact OE1-NE 3.88Å; E79-R81 PolarHBondContact OE1-NE 3.44Å; E79-R81 IonicContact OE1-NH2 3.58Å; E79-R81 PolarHBondContact OE1-NH2 3.04Å; E79-R81 IonicContact OE2-CZ 3.67Å; E79-R81 IonicContact OE2-NH2 2.72Å; E79-R81 PolarHBondContact OE2-NH2 2.87Å; E79-E90 HydrophobicContact CG-CG 4.04Å; E79-E90 VanDerWaalsContact OE1-CG 3.31Å; E79-E90 WeakPolarHBondContact OE1-CG 3.46Å; E79-V91 WeakPolarHBondContact CA-O 3.38Å; E79-L92 HydrophobicContact CB-CD2 3.68Å; E79-L92 HydrophobicContact CG-CD2 3.75Å
80L96.4Very high94.8Very high13 Ų1380.6 Ų80.67%0.06841%0.407CS..EExtended strand (participates in β ladder)trans-114.3135.2170.4-71.471.4000109.1Q78 Y82 E90 V91 Y93 D130 L131 T134Q78-L80 HydrophobicContact CG-CD1 4.06Å; L80-Y82 HydrophobicContact CB-CD1 4.29Å; L80-Y82 HydrophobicContact CB-CE1 4.28Å; L80-E90 CarbonylContact O-C 2.95Å; L80-E90 WeakPolarHBondContact O-CA 3.38Å; L80-V91 HydrophobicContact CB-CB 4.49Å; L80-V91 PolarHBondContact N-O 2.83Å; L80-V91 PolarHBondContact O-N 2.91Å; L80-Y93 HydrophobicContact CD1-CD2 3.83Å; L80-Y93 HydrophobicContact CD1-CE2 4.27Å; L80-Y93 HydrophobicContact CD2-CE2 4.47Å; L80-D130 HydrophobicContact CD2-CB 4.44Å; L80-L131 HydrophobicContact CD2-CB 4.28Å; L80-L131 HydrophobicContact CD2-CD1 4.28Å; L80-T134 HydrophobicContact CD1-CG2 4.09Å; L80-T134 VanDerWaalsContact CD1-OG1 3.27Å; L80-T134 WeakPolarHBondContact CD1-OG1 3.12Å
81R95.5Very high94.8Very high168 Ų16880.3 Ų80.363%0.63441%0.406SS*.EExtended strand (participates in β ladder)trans-127.2121.2174.3-66.9-178.4-179.71537.9109.7E79 K89 E90E79-R81 VanDerWaalsContact CD-NH2 3.3Å; E79-R81 HydrophobicContact CG-CG 4.36Å; E79-R81 IonicContact OE1-CZ 2.66Å; E79-R81 IonicContact OE1-NE 3.88Å; E79-R81 PolarHBondContact OE1-NE 3.44Å; E79-R81 IonicContact OE1-NH2 3.58Å; E79-R81 PolarHBondContact OE1-NH2 3.04Å; E79-R81 IonicContact OE2-CZ 3.67Å; E79-R81 IonicContact OE2-NH2 2.72Å; E79-R81 PolarHBondContact OE2-NH2 2.87Å; R81-K89 WeakPolarHBondContact CA-O 3.5Å; R81-E90 HydrophobicContact CG-CG 4.31Å; R81-E90 IonicContact NE-OE2 3.52Å; R81-E90 IonicContact NH2-OE2 2.7Å
82Y92.1Very high94.8Very high79 Ų7976.2 Ų76.231%0.3139%0.389SS..EExtended strand (participates in β ladder)trans-149.4169.1178.555.1-89.3000110.5L80 V84 K89 V91L80-Y82 HydrophobicContact CB-CD1 4.29Å; L80-Y82 HydrophobicContact CB-CE1 4.28Å; Y82-V84 HydrophobicContact CD2-CG2 3.73Å; Y82-V84 HydrophobicContact CE2-CG2 3.44Å; Y82-V84 VanDerWaalsContact CE2-CG2 3.44Å; Y82-K89 HydrophobicContact CD2-CB 4.43Å; Y82-K89 HydrophobicContact CE2-CB 4.22Å; Y82-K89 HydrophobicContact CE2-CD 3.86Å; Y82-K89 HydrophobicContact CE2-CG 4.24Å; Y82-K89 PolarHBondContact N-O 2.89Å; Y82-K89 PolarHBondContact O-N 2.95Å; Y82-K89 WeakPolarHBondContact OH-CE 3.44Å; Y82-V91 HydrophobicContact CE1-CG2 3.83Å; Y82-V91 WeakPolarHBondContact OH-CG2 3.46Å
83E91.8Very high94.9Very high149 Ų14974.1 Ų74.170%0.69638%0.376SS*.EExtended strand (participates in β ladder)trans-98.2136.2177.2-65.8-166.5149.600111.7R87E83-R87 WeakPolarHBondContact CA-O 3.49Å
84V87.1Confident94.9Very high56 Ų5675.6 Ų75.634%0.33938%0.38SS..EExtended strand (participates in β ladder)trans-120.2114.5170.1-178.70000107.9Y82 G86 R87 K89Y82-V84 HydrophobicContact CD2-CG2 3.73Å; Y82-V84 HydrophobicContact CE2-CG2 3.44Å; Y82-V84 VanDerWaalsContact CE2-CG2 3.44Å; V84-G86 VanDerWaalsContact C-N 3.26Å; V84-G86 PolarHBondContact O-N 3.39Å; V84-R87 PolarHBondContact N-O 2.81Å; V84-R87 PolarHBondContact O-N 3.13Å; V84-K89 HydrophobicContact CG2-CB 4.07Å; V84-K89 HydrophobicContact CG2-CD 3.84Å
85R87.6Confident95.1Very high246 Ų24669 Ų6993%0.92835%0.345SS*.THydrogen-bonded Turntrans51.543.5179.7-57.5177.9180173.90.6112.7R87R85-R87 VanDerWaalsContact C-N 3.28Å; R85-R87 PolarHBondContact O-N 3.21Å
86G90.1Very high95.3Very high62 Ų6265.3 Ų65.364%0.63931%0.308SS*.THydrogen-bonded Turntrans7313.8179.900000115V84V84-G86 VanDerWaalsContact C-N 3.26Å; V84-G86 PolarHBondContact O-N 3.39Å
87R91.3Very high95.3Very high164 Ų16466.2 Ų66.262%0.61931%0.312SS*.EExtended strand (participates in β ladder)trans-114.6133.2172.7-63.5-174.7-179-174.70.7110.1E83 V84 R85 K89E83-R87 WeakPolarHBondContact CA-O 3.49Å; V84-R87 PolarHBondContact N-O 2.81Å; V84-R87 PolarHBondContact O-N 3.13Å; R85-R87 VanDerWaalsContact C-N 3.28Å; R85-R87 PolarHBondContact O-N 3.21Å; R87-K89 PolarHBondContact O-N 3.03Å
88P94.4Very high95.3Very high70 Ų7062.6 Ų62.646%0.45529%0.29SS..EExtended strand (participates in β ladder)trans-65134.5174.426-32.2000110.2A2 L3A2-P88 WeakPolarHBondContact CA-O 3.46Å; A2-P88 HydrophobicContact CB-CB 4.29Å; A2-P88 HydrophobicContact CB-CG 4.25Å; L3-P88 PolarHBondContact N-O 3.25Å
89K94.8Very high95.2Very high30 Ų3066.9 Ų66.913%0.1330%0.303CS..EExtended strand (participates in β ladder)trans-122.6136.2174.8-178.9166.8-179.4169.80109.3L3 R81 Y82 V84 R87 V91L3-K89 HydrophobicContact CB-CG 4.42Å; L3-K89 CarbonylContact O-C 3.57Å; L3-K89 VanDerWaalsContact O-CA 3.31Å; L3-K89 WeakPolarHBondContact O-CA 3.5Å; R81-K89 WeakPolarHBondContact CA-O 3.5Å; Y82-K89 HydrophobicContact CD2-CB 4.43Å; Y82-K89 HydrophobicContact CE2-CB 4.22Å; Y82-K89 HydrophobicContact CE2-CD 3.86Å; Y82-K89 HydrophobicContact CE2-CG 4.24Å; Y82-K89 PolarHBondContact N-O 2.89Å; Y82-K89 PolarHBondContact O-N 2.95Å; Y82-K89 WeakPolarHBondContact OH-CE 3.44Å; V84-K89 HydrophobicContact CG2-CB 4.07Å; V84-K89 HydrophobicContact CG2-CD 3.84Å; R87-K89 PolarHBondContact O-N 3.03Å; K89-V91 HydrophobicContact CG-CG2 4.28Å
90E97.4Very high95Very high29 Ų2966.4 Ų66.414%0.13631%0.308CS..EExtended strand (participates in β ladder)trans-117.9132.8175.8-173.8178.6101.300108.6L3 R4 A5 E79 L80 R81L3-E90 PolarHBondContact O-N 3.24Å; R4-E90 IonicContact CZ-OE1 3.6Å; R4-E90 IonicContact NH1-OE1 2.7Å; R4-E90 PolarHBondContact NH1-OE1 2.89Å; A5-E90 PolarHBondContact N-O 3.44Å; E79-E90 HydrophobicContact CG-CG 4.04Å; E79-E90 VanDerWaalsContact OE1-CG 3.31Å; E79-E90 WeakPolarHBondContact OE1-CG 3.46Å; L80-E90 CarbonylContact O-C 2.95Å; L80-E90 WeakPolarHBondContact O-CA 3.38Å; R81-E90 HydrophobicContact CG-CG 4.31Å; R81-E90 IonicContact NE-OE2 3.52Å; R81-E90 IonicContact NH2-OE2 2.7Å
91V98.2Very high94.8Very high1 Ų167.3 Ų67.31%0.00632%0.315CS..EExtended strand (participates in β ladder)trans-127.3125.2174.7-168.80000109.4A5 K42 E79 L80 Y82 K89 Y93A5-V91 HydrophobicContact CB-CG1 4.43Å; A5-V91 HydrophobicContact CB-CG2 4.25Å; A5-V91 VanDerWaalsContact O-CA 3.29Å; A5-V91 WeakPolarHBondContact O-CA 3.44Å; K42-V91 HydrophobicContact CB-CG1 4.33Å; K42-V91 HydrophobicContact CD-CG1 4.03Å; K42-V91 HydrophobicContact CD-CG2 4.45Å; E79-V91 WeakPolarHBondContact CA-O 3.38Å; L80-V91 HydrophobicContact CB-CB 4.49Å; L80-V91 PolarHBondContact N-O 2.83Å; L80-V91 PolarHBondContact O-N 2.91Å; Y82-V91 HydrophobicContact CE1-CG2 3.83Å; Y82-V91 WeakPolarHBondContact OH-CG2 3.46Å; K89-V91 HydrophobicContact CG-CG2 4.28Å; V91-Y93 HydrophobicContact CB-CE2 4.35Å; V91-Y93 HydrophobicContact CG1-CD2 3.98Å; V91-Y93 HydrophobicContact CG1-CE1 4.37Å; V91-Y93 HydrophobicContact CG1-CE2 3.59Å
92L98.4Very high94.6Very high19 Ų1966.1 Ų66.110%0.09932%0.316CS..EExtended strand (participates in β ladder)trans-99128.5168.9-64.1177.1000110A5 C6 G7 D51 E79 W94A5-L92 PolarHBondContact O-N 2.82Å; C6-L92 CarbonylContact C-O 3.57Å; C6-L92 WeakPolarHBondContact CA-O 3.47Å; G7-L92 PolarHBondContact N-O 2.88Å; D51-L92 HydrophobicContact CB-CD1 4.35Å; E79-L92 HydrophobicContact CB-CD2 3.68Å; E79-L92 HydrophobicContact CG-CD2 3.75Å; L92-W94 HydrophobicContact CB-CE3 4.44Å; L92-W94 HydrophobicContact CB-CH2 3.57Å; L92-W94 HydrophobicContact CB-CZ3 3.51Å; L92-W94 HydrophobicContact CD1-CH2 3.77Å; L92-W94 HydrophobicContact CG-CH2 4.31Å
93Y98.8Very high94.7Very high4 Ų463.2 Ų63.22%0.01631%0.309CS..EExtended strand (participates in β ladder)trans-115.5124.8173.1-77.4-67.9000111.4G7 I9 P40 K42 V77 Q78 L80 V91 L131 T134G7-Y93 WeakPolarHBondContact O-CA 3.48Å; I9-Y93 HydrophobicContact CD1-CG 4.5Å; I9-Y93 HydrophobicContact CG1-CD1 4.16Å; I9-Y93 HydrophobicContact CG1-CG 4.09Å; P40-Y93 HydrophobicContact CB-CD1 4.37Å; P40-Y93 HydrophobicContact CB-CE1 3.74Å; P40-Y93 HydrophobicContact CG-CE1 4.1Å; P40-Y93 PolarHBondContact O-OH 3.43Å; K42-Y93 HydrophobicContact CB-CE1 3.96Å; K42-Y93 HydrophobicContact CG-CE1 4.1Å; K42-Y93 VanDerWaalsContact CG-OH 3.24Å; K42-Y93 WeakPolarHBondContact CG-OH 3.37Å; V77-Y93 CarbonylContact C-O 3.58Å; V77-Y93 WeakPolarHBondContact CA-O 3.43Å; Q78-Y93 PolarHBondContact N-O 2.91Å; Q78-Y93 PolarHBondContact O-N 2.81Å; L80-Y93 HydrophobicContact CD1-CD2 3.83Å; L80-Y93 HydrophobicContact CD1-CE2 4.27Å; L80-Y93 HydrophobicContact CD2-CE2 4.47Å; V91-Y93 HydrophobicContact CB-CE2 4.35Å; V91-Y93 HydrophobicContact CG1-CD2 3.98Å; V91-Y93 HydrophobicContact CG1-CE1 4.37Å; V91-Y93 HydrophobicContact CG1-CE2 3.59Å; Y93-L131 HydrophobicContact CE2-CD1 4.31Å; Y93-T134 HydrophobicContact CD2-CG2 4.45Å
94W98.8Very high95Very high43 Ų4359.8 Ų59.816%0.16331%0.306CS..EExtended strand (participates in β ladder)trans-93.1167.5162-71.4-94.5000110.2C6 G7 F8 I9 D51 L52 A55 V77 L92C6-W94 HydrophobicContact CB-CZ3 3.97Å; G7-W94 PolarHBondContact O-N 2.99Å; G7-W94 VanDerWaalsContact O-N 3.08Å; F8-W94 CarbonylContact C-O 3.59Å; F8-W94 WeakPolarHBondContact CA-O 3.37Å; F8-W94 HydrophobicContact CD1-CB 3.49Å; F8-W94 VanDerWaalsContact CD1-CB 3.49Å; F8-W94 HydrophobicContact CE1-CB 3.33Å; F8-W94 HydrophobicContact CE1-CG 4.21Å; F8-W94 HydrophobicContact CZ-CB 4.41Å; I9-W94 PolarHBondContact N-O 3.35Å; D51-W94 HydrophobicContact CB-CH2 3.35Å; D51-W94 HydrophobicContact CB-CZ2 4.15Å; D51-W94 HydrophobicContact CB-CZ3 4.03Å; L52-W94 HydrophobicContact CD1-CB 4.22Å; L52-W94 HydrophobicContact CD1-CD2 3.66Å; L52-W94 HydrophobicContact CD1-CE3 4.22Å; L52-W94 HydrophobicContact CD1-CG 3.63Å; A55-W94 HydrophobicContact CB-CE3 3.96Å; A55-W94 HydrophobicContact CB-CZ3 4.32Å; V77-W94 HydrophobicContact CG2-CD2 4.36Å; V77-W94 HydrophobicContact CG2-CZ2 4.08Å; L92-W94 HydrophobicContact CB-CE3 4.44Å; L92-W94 HydrophobicContact CB-CH2 3.57Å; L92-W94 HydrophobicContact CB-CZ3 3.51Å; L92-W94 HydrophobicContact CD1-CH2 3.77Å; L92-W94 HydrophobicContact CG-CH2 4.31Å
95L98.6Very high95.5Very high0 Ų057.9 Ų57.90%029%0.294CS..EExtended strand (participates in β ladder)trans-104.7131.4176.3-169.162.7000109.8I9 F11 I73 F76 A138 L142I9-L95 HydrophobicContact CB-CD1 3.86Å; I9-L95 HydrophobicContact CG2-CD1 3.72Å; I9-L95 WeakPolarHBondContact O-CD1 3.37Å; F11-L95 HydrophobicContact CD1-CD1 3.73Å; F11-L95 HydrophobicContact CD1-CG 4Å; F11-L95 HydrophobicContact CE1-CD1 4.13Å; F11-L95 HydrophobicContact CE1-CD2 4.36Å; F11-L95 HydrophobicContact CE1-CG 3.87Å; I73-L95 HydrophobicContact CB-CB 4.2Å; I73-L95 HydrophobicContact CB-CD2 4.28Å; I73-L95 HydrophobicContact CB-CG 4.28Å; I73-L95 HydrophobicContact CG1-CD2 4.48Å; I73-L95 HydrophobicContact CG1-CG 4.28Å; I73-L95 HydrophobicContact CG2-CD2 4.34Å; I73-L95 PolarHBondContact N-O 3.33Å; F76-L95 HydrophobicContact CB-CB 4.03Å; F76-L95 HydrophobicContact CB-CD2 4.32Å; F76-L95 HydrophobicContact CD1-CB 3.62Å; F76-L95 HydrophobicContact CD1-CD2 4.44Å; F76-L95 HydrophobicContact CE1-CB 4.38Å; F76-L95 HydrophobicContact CG-CB 3.99Å; F76-L95 HydrophobicContact CG-CD2 4.19Å; L95-A138 HydrophobicContact CD1-CB 3.89Å; L95-L142 HydrophobicContact CD2-CD1 4.15Å; L95-L142 HydrophobicContact CD2-CD2 3.62Å; L95-L142 HydrophobicContact CD2-CG 3.75Å
96A98.5Very high96Very high0 Ų050.6 Ų50.60%028%0.277CS..EExtended strand (participates in β ladder)trans-133.8129.3178.100000111.4F8 I9 V10 F11 L70 K71F8-A96 HydrophobicContact CB-CB 4.14Å; F8-A96 HydrophobicContact CD1-CB 3.58Å; F8-A96 HydrophobicContact CE1-CB 4.13Å; F8-A96 HydrophobicContact CG-CB 3.88Å; I9-A96 PolarHBondContact O-N 3.44Å; V10-A96 WeakPolarHBondContact CA-O 3.34Å; F11-A96 VanDerWaalsContact CD1-O 3.23Å; F11-A96 WeakPolarHBondContact CD1-O 3.22Å; F11-A96 PolarHBondContact N-O 3.2Å; L70-A96 HydrophobicContact CB-CB 4.34Å; L70-A96 HydrophobicContact CD1-CB 4.45Å; L70-A96 HydrophobicContact CD2-CB 4.23Å; K71-A96 WeakPolarHBondContact O-CA 3.49Å
97E98Very high96.4Very high35 Ų3550.1 Ų50.116%0.16426%0.26CS..EExtended strand (participates in β ladder)trans-88.1131.3173-172167.8-154.800110.1F11 R13 L70 K71 I73 R99F11-E97 HydrophobicContact CD1-CB 4.41Å; F11-E97 HydrophobicContact CD2-CG 4.42Å; F11-E97 HydrophobicContact CE1-CB 3.62Å; F11-E97 HydrophobicContact CE1-CG 4.27Å; F11-E97 HydrophobicContact CE2-CB 3.99Å; F11-E97 HydrophobicContact CE2-CG 3.68Å; F11-E97 HydrophobicContact CZ-CB 3.39Å; F11-E97 HydrophobicContact CZ-CG 3.61Å; F11-E97 CarbonylContact O-C 3.53Å; F11-E97 WeakPolarHBondContact O-CA 3.49Å; R13-E97 WeakPolarHBondContact CD-OE1 3.39Å; R13-E97 WeakPolarHBondContact CG-OE1 3.44Å; R13-E97 IonicContact NE-OE1 2.91Å; R13-E97 PolarHBondContact NE-OE1 2.98Å; L70-E97 CarbonylContact C-O 3.59Å; K71-E97 HydrophobicContact CB-CB 4.39Å; K71-E97 PolarHBondContact N-O 3.07Å; K71-E97 PolarHBondContact O-N 2.88Å; I73-E97 HydrophobicContact CD1-CB 4.1Å; E97-R99 PolarHBondContact O-N 3.06Å
98L97.5Very high96.8Very high5 Ų543.9 Ų43.93%0.02624%0.241CC..EExtended strand (participates in β ladder)trans-71.6122.1170-165.669.3000109.5F11 R12 L65 H69 L70 S100 A103 W116F11-L98 PolarHBondContact O-N 3.33Å; R12-L98 HydrophobicContact CB-CB 4.04Å; R12-L98 HydrophobicContact CB-CD2 4.28Å; L65-L98 HydrophobicContact CD1-CD1 4.06Å; L65-L98 HydrophobicContact CD2-CD1 3.87Å; H69-L98 HydrophobicContact CB-CD1 4.05Å; L70-L98 HydrophobicContact CD2-CD1 4.14Å; L98-S100 VanDerWaalsContact C-N 3.33Å; L98-S100 WeakPolarHBondContact CD2-O 3.05Å; L98-S100 VanDerWaalsContact CG-O 3.22Å; L98-S100 WeakPolarHBondContact CG-O 3.31Å; L98-S100 PolarHBondContact O-N 2.86Å; L98-A103 HydrophobicContact CD1-CB 4.09Å; L98-A103 HydrophobicContact CD2-CB 4.08Å; L98-A103 HydrophobicContact CG-CB 4.3Å; L98-W116 HydrophobicContact CB-CH2 4.47Å; L98-W116 HydrophobicContact CD2-CH2 3.85Å; L98-W116 HydrophobicContact CD2-CZ2 3.78Å
99R95.8Very high96.9Very high158 Ų15848.2 Ų48.260%0.59626%0.261SS*.SBendtrans-65.1-36.5-177.3-68.1172.9-175.8-82.2-3.4112.8E68 H69 L70 K71 E97E68-R99 VanDerWaalsContact O-CD 3.29Å; E68-R99 WeakPolarHBondContact O-CD 3.34Å; H69-R99 WeakPolarHBondContact O-CB 3.26Å; H69-R99 WeakPolarHBondContact O-CG 3.24Å; H69-R99 PolarHBondContact O-N 3.47Å; L70-R99 VanDerWaalsContact O-CZ 3.32Å; L70-R99 PolarHBondContact O-NE 3.36Å; L70-R99 PolarHBondContact O-NH2 2.83Å; K71-R99 HydrophobicContact CB-CG 4.34Å; E97-R99 PolarHBondContact O-N 3.06Å
100S94.2Very high97Very high63 Ų6351.2 Ų51.244%0.44128%0.275SS..SBendtrans-121.4112.5175.8-178.30000108.3L98 E102 A103L98-S100 VanDerWaalsContact C-N 3.33Å; L98-S100 WeakPolarHBondContact CD2-O 3.05Å; L98-S100 VanDerWaalsContact CG-O 3.22Å; L98-S100 WeakPolarHBondContact CG-O 3.31Å; L98-S100 PolarHBondContact O-N 2.86Å; S100-E102 PolarHBondContact O-N 2.99Å; S100-A103 WeakPolarHBondContact O-CB 3.01Å; S100-A103 PolarHBondContact O-N 3.05Å
101P91.8Very high97.1Very high32 Ų3250.3 Ų50.321%0.20827%0.271CS..THydrogen-bonded Turntrans-53.8-23.6-178.1-28.436.4000114.2R12 R13R12-P101 HydrophobicContact CB-CB 4.46Å; R12-P101 WeakPolarHBondContact CD-O 3.41Å; R12-P101 PolarHBondContact NH1-O 3.04Å; R13-P101 WeakPolarHBondContact O-CG 3.4Å
102E92.1Very high97.1Very high143 Ų14354.9 Ų54.967%0.66829%0.292SS*.THydrogen-bonded Turntrans-99.99.5-174.4-35.8-48-171.700113.5R12 S100 A104R12-E102 IonicContact NH1-OE2 3.54Å; S100-E102 PolarHBondContact O-N 2.99Å; E102-A104 PolarHBondContact O-N 2.97Å
103A94.6Very high97.1Very high19 Ų1956.2 Ų56.216%0.15730%0.299CS..PPolyproline II helixtrans-59.4132172.800000110L65 L98 S100L65-A103 HydrophobicContact CD2-CB 4.23Å; L98-A103 HydrophobicContact CD1-CB 4.09Å; L98-A103 HydrophobicContact CD2-CB 4.08Å; L98-A103 HydrophobicContact CG-CB 4.3Å; S100-A103 WeakPolarHBondContact O-CB 3.01Å; S100-A103 PolarHBondContact O-N 3.05Å
104A96.8Very high97.1Very high77 Ų7760 Ų6064%0.63631%0.314SS*.PPolyproline II helixtrans-72.2135-176.700000111E102E102-A104 PolarHBondContact O-N 2.97Å
105V98.4Very high97.1Very high16 Ų1662.7 Ų62.710%0.09732%0.324CS..PPolyproline II helixtrans-87129.5169.3175.50000108.3L27 A63 L65 L107 Y114 W116L27-V105 HydrophobicContact CD1-CG2 4.01Å; L27-V105 HydrophobicContact CD2-CG2 4.18Å; A63-V105 HydrophobicContact CB-CG1 4.16Å; A63-V105 WeakPolarHBondContact O-CA 3.32Å; L65-V105 HydrophobicContact CD1-CG2 4.4Å; V105-L107 HydrophobicContact CG1-CD2 4Å; V105-Y114 HydrophobicContact CB-CD1 4.18Å; V105-Y114 HydrophobicContact CB-CD2 4.02Å; V105-Y114 HydrophobicContact CB-CE1 4.03Å; V105-Y114 HydrophobicContact CB-CE2 3.88Å; V105-Y114 HydrophobicContact CB-CG 4.17Å; V105-Y114 HydrophobicContact CG1-CD1 3.87Å; V105-Y114 HydrophobicContact CG1-CD2 4.06Å; V105-Y114 HydrophobicContact CG1-CE1 4.22Å; V105-Y114 HydrophobicContact CG1-CE2 4.4Å; V105-Y114 HydrophobicContact CG1-CG 3.79Å; V105-Y114 HydrophobicContact CG2-CD2 4.07Å; V105-Y114 HydrophobicContact CG2-CE2 3.97Å; V105-W116 HydrophobicContact CG2-CZ2 4.15Å
106T98.4Very high97.1Very high93 Ų9364.3 Ų64.357%0.57133%0.331SS*.  trans-121.8118.3174.7-54.80000108.9A63 G64A63-T106 CarbonylContact C-O 3.58Å; A63-T106 VanDerWaalsContact CA-O 3.27Å; A63-T106 WeakPolarHBondContact CA-O 3.46Å; A63-T106 PolarHBondContact O-N 3.43Å; G64-T106 PolarHBondContact N-O 3.23Å
107L98.7Very high97Very high52 Ų5264.3 Ų64.327%0.27233%0.331SS..  trans-83.4145.3-175.8-61.8-179.1000112.2L29 E62 V105 H111 Y114L29-L107 HydrophobicContact CD2-CD2 3.89Å; E62-L107 WeakPolarHBondContact O-CA 3.4Å; E62-L107 WeakPolarHBondContact O-CD2 3.45Å; V105-L107 HydrophobicContact CG1-CD2 4Å; L107-H111 HydrophobicContact CB-CB 4.37Å; L107-H111 HydrophobicContact CD1-CB 4.28Å; L107-H111 HydrophobicContact CD2-CB 4.02Å; L107-H111 HydrophobicContact CG-CB 4.46Å; L107-Y114 HydrophobicContact CD1-CD1 4.25Å; L107-Y114 HydrophobicContact CD2-CD1 4.49Å; L107-Y114 HydrophobicContact CG-CD1 4.36Å
108S97.8Very high97Very high33 Ų3367.2 Ų67.223%0.23134%0.344CS..  trans-79.5170.9160.766.80000111.5E61 E110 H111E61-S108 WeakPolarHBondContact O-CB 3.08Å; S108-E110 PolarHBondContact O-N 2.63Å; S108-E110 VanDerWaalsContact O-N 3.1Å; S108-E110 PolarHBondContact OG-N 3.21Å; S108-H111 PolarHBondContact O-N 3.15Å
109D97.4Very high97Very high160 Ų16068.3 Ų68.386%0.85635%0.35SS*.THydrogen-bonded Turntrans-62.5-15.6176.3-64.2-34.8000113.7S32 H111S32-D109 WeakPolarHBondContact CB-O 3.24Å; S32-D109 PolarHBondContact OG-O 2.83Å; D109-H111 PolarHBondContact O-N 2.97Å
110E97.3Very high97.1Very high93 Ų9365.7 Ų65.744%0.43534%0.344SS..THydrogen-bonded Turntrans-70.5-17.7175-62.3-159.7-159.900113T31 S32 S108T31-E110 CarbonylContact C-O 3.58Å; T31-E110 WeakPolarHBondContact CA-O 3.43Å; S32-E110 PolarHBondContact N-O 3.25Å; S32-E110 VanDerWaalsContact OG-C 3.31Å; S32-E110 PolarHBondContact OG-O 2.92Å; S108-E110 PolarHBondContact O-N 2.63Å; S108-E110 VanDerWaalsContact O-N 3.1Å; S108-E110 PolarHBondContact OG-N 3.21Å
111H98.6Very high97.2Very high10 Ų1066.4 Ų66.45%0.04634%0.341CS..EExtended strand (participates in β ladder)trans-128.8142.1-175.6-6190.5000111.3L29 Q30 E62 L107 S108 D109L29-H111 HydrophobicContact CB-CB 4.34Å; L29-H111 WeakPolarHBondContact CB-CD2 3.28Å; Q30-H111 CarbonylContact O-C 3.48Å; Q30-H111 WeakPolarHBondContact O-CA 3.08Å; Q30-H111 WeakPolarHBondContact O-CB 3.27Å; E62-H111 IonicContact OE1-CE1 3.54Å; E62-H111 PolarHBondContact OE1-CE1 2.89Å; E62-H111 IonicContact OE2-CE1 2.81Å; L107-H111 HydrophobicContact CB-CB 4.37Å; L107-H111 HydrophobicContact CD1-CB 4.28Å; L107-H111 HydrophobicContact CD2-CB 4.02Å; L107-H111 HydrophobicContact CG-CB 4.46Å; S108-H111 PolarHBondContact O-N 3.15Å; D109-H111 PolarHBondContact O-N 2.97Å
112Q98.4Very high97.6Very high97 Ų9764.9 Ų64.945%0.45333%0.331SS..EExtended strand (participates in β ladder)trans-112.3-15.5-176.767.4-177.39.300113.5Q30 H36Q30-Q112 HydrophobicContact CB-CG 4.38Å; Q30-Q112 HydrophobicContact CG-CG 4.42Å; Q30-Q112 PolarHBondContact O-N 3.47Å; H36-Q112 PolarHBondContact ND1-NE2 2.7Å; H36-Q112 VanDerWaalsContact ND1-NE2 3.19Å
113D98.5Very high97.9Very high47 Ų4758.2 Ų58.225%0.25130%0.3SS..EExtended strand (participates in β ladder)trans-156.1161.9179.6-157.9-2.3000110.9Q30 W38 R115Q30-D113 HydrophobicContact CB-CB 4.09Å; Q30-D113 PolarHBondContact N-O 3Å; W38-D113 HydrophobicContact CH2-CB 3.81Å; W38-D113 HydrophobicContact CZ2-CB 4.44Å; D113-R115 IonicContact OD1-CZ 3.73Å; D113-R115 IonicContact OD1-NH1 2.73Å; D113-R115 PolarHBondContact OD1-NH1 3.06Å; D113-R115 IonicContact OD1-NH2 3.93Å; D113-R115 IonicContact OD2-CZ 3.18Å; D113-R115 IonicContact OD2-NH1 2.95Å; D113-R115 PolarHBondContact OD2-NH1 3.39Å; D113-R115 IonicContact OD2-NH2 2.71Å; D113-R115 PolarHBondContact OD2-NH2 3.37Å
114Y98.8Very high98Very high85 Ų8566.3 Ų66.333%0.33333%0.327SS..EExtended strand (participates in β ladder)trans-139.9155172.275.4-85.9000112.5L27 L28 V105 L107 W116L27-Y114 HydrophobicContact CD1-CD2 3.83Å; L27-Y114 HydrophobicContact CD1-CG 4.38Å; L28-Y114 CarbonylContact O-C 3.45Å; L28-Y114 VanDerWaalsContact O-CA 3.25Å; L28-Y114 WeakPolarHBondContact O-CA 3.43Å; V105-Y114 HydrophobicContact CB-CD1 4.18Å; V105-Y114 HydrophobicContact CB-CD2 4.02Å; V105-Y114 HydrophobicContact CB-CE1 4.03Å; V105-Y114 HydrophobicContact CB-CE2 3.88Å; V105-Y114 HydrophobicContact CB-CG 4.17Å; V105-Y114 HydrophobicContact CG1-CD1 3.87Å; V105-Y114 HydrophobicContact CG1-CD2 4.06Å; V105-Y114 HydrophobicContact CG1-CE1 4.22Å; V105-Y114 HydrophobicContact CG1-CE2 4.4Å; V105-Y114 HydrophobicContact CG1-CG 3.79Å; V105-Y114 HydrophobicContact CG2-CD2 4.07Å; V105-Y114 HydrophobicContact CG2-CE2 3.97Å; L107-Y114 HydrophobicContact CD1-CD1 4.25Å; L107-Y114 HydrophobicContact CD2-CD1 4.49Å; L107-Y114 HydrophobicContact CG-CD1 4.36Å; Y114-W116 AromaticContact CE2-CD1 3.92Å; Y114-W116 AromaticContact CE2-NE1 4Å
115R98.6Very high98.1Very high99 Ų9965 Ų6537%0.37431%0.308SS..EExtended strand (participates in β ladder)trans-135.8133.9174.2-68.4-67.9178.2-84.5-10.8110.4L27 L28 W38 D113 L125L27-R115 WeakPolarHBondContact CA-O 3.45Å; L28-R115 PolarHBondContact N-O 2.84Å; L28-R115 PolarHBondContact O-N 3.12Å; W38-R115 HydrophobicContact CE3-CG 4.44Å; W38-R115 HydrophobicContact CH2-CG 3.63Å; W38-R115 HydrophobicContact CZ3-CB 4Å; W38-R115 HydrophobicContact CZ3-CG 3.59Å; D113-R115 IonicContact OD1-CZ 3.73Å; D113-R115 IonicContact OD1-NH1 2.73Å; D113-R115 PolarHBondContact OD1-NH1 3.06Å; D113-R115 IonicContact OD1-NH2 3.93Å; D113-R115 IonicContact OD2-CZ 3.18Å; D113-R115 IonicContact OD2-NH1 2.95Å; D113-R115 PolarHBondContact OD2-NH1 3.39Å; D113-R115 IonicContact OD2-NH2 2.71Å; D113-R115 PolarHBondContact OD2-NH2 3.37Å; R115-L125 HydrophobicContact CB-CD1 3.93Å; R115-L125 HydrophobicContact CG-CD1 4.06Å
116W98.1Very high98Very high34 Ų3464.3 Ų64.313%0.12931%0.305CS..EExtended strand (participates in β ladder)trans-86.5117.1153.3-69.5105.5000107V10 R12 E25 Y26 L27 L98 V105 Y114V10-W116 HydrophobicContact CG1-CH2 3.89Å; V10-W116 HydrophobicContact CG1-CZ3 4.42Å; R12-W116 HydrophobicContact CB-CE3 4.41Å; R12-W116 HydrophobicContact CB-CH2 4.26Å; R12-W116 HydrophobicContact CB-CZ3 3.97Å; R12-W116 HydrophobicContact CG-CD2 4.2Å; R12-W116 HydrophobicContact CG-CE3 3.7Å; R12-W116 HydrophobicContact CG-CH2 4.35Å; R12-W116 HydrophobicContact CG-CZ3 3.78Å; E25-W116 HydrophobicContact CB-CB 4.15Å; E25-W116 HydrophobicContact CB-CE3 4.28Å; E25-W116 WeakPolarHBondContact OE2-CB 3.45Å; Y26-W116 WeakPolarHBondContact O-CA 3.36Å; L27-W116 HydrophobicContact CB-CD2 4.37Å; L27-W116 HydrophobicContact CB-CE3 3.95Å; L27-W116 HydrophobicContact CB-CH2 3.78Å; L27-W116 HydrophobicContact CB-CZ2 4.19Å; L27-W116 HydrophobicContact CB-CZ3 3.64Å; L27-W116 HydrophobicContact CD1-CD2 4.28Å; L27-W116 HydrophobicContact CD1-CZ2 4.19Å; L27-W116 HydrophobicContact CD2-CH2 4.34Å; L27-W116 HydrophobicContact CD2-CZ2 4.27Å; L27-W116 HydrophobicContact CG-CH2 4.48Å; L27-W116 HydrophobicContact CG-CZ2 4.46Å; L98-W116 HydrophobicContact CB-CH2 4.47Å; L98-W116 HydrophobicContact CD2-CH2 3.85Å; L98-W116 HydrophobicContact CD2-CZ2 3.78Å; V105-W116 HydrophobicContact CG2-CZ2 4.15Å; Y114-W116 AromaticContact CE2-CD1 3.92Å; Y114-W116 AromaticContact CE2-NE1 4Å
117A97.6Very high97.8Very high0 Ų062.5 Ų62.50%030%0.304CS..EExtended strand (participates in β ladder)trans-131.7138.5-172.800000111.1E25 Y26 E121 A122 L125E25-A117 CarbonylContact C-O 3.59Å; E25-A117 WeakPolarHBondContact CA-O 3.38Å; Y26-A117 PolarHBondContact N-O 3.35Å; Y26-A117 PolarHBondContact O-N 3.32Å; A117-E121 HydrophobicContact CB-CB 4.05Å; A117-E121 HydrophobicContact CB-CG 3.9Å; A117-A122 HydrophobicContact CB-CB 4Å; A117-L125 HydrophobicContact CB-CD1 4.1Å
118Q97.1Very high97.6Very high95 Ų9565.2 Ų65.244%0.44431%0.312SS..  trans-63.6159.4167.6-68.2-175.8-21.100110.4G22 E25 E120 E121 A122G22-Q118 PolarHBondContact O-NE2 2.86Å; E25-Q118 HydrophobicContact CG-CG 4.32Å; Q118-E120 VanDerWaalsContact C-N 3.33Å; Q118-E120 PolarHBondContact O-N 2.88Å; Q118-E120 VanDerWaalsContact O-N 3.11Å; Q118-E121 PolarHBondContact O-N 3.17Å; Q118-A122 PolarHBondContact O-N 2.76Å
119L97.6Very high97.5Very high28 Ų2870.5 Ų70.515%0.14733%0.33CS..Hα-helixtrans-46.3-49.7-171.6177.963.3000114.5Y26 A122 C123 L135 R136 Q139Y26-L119 HydrophobicContact CE2-CB 4.21Å; Y26-L119 HydrophobicContact CE2-CD1 4.25Å; L119-A122 PolarHBondContact O-N 2.87Å; L119-C123 WeakPolarHBondContact O-CB 3.46Å; L119-C123 PolarHBondContact O-N 2.96Å; L119-C123 PolarHBondContact O-SG 3.45Å; L119-L135 HydrophobicContact CD1-CB 3.94Å; L119-R136 HydrophobicContact CD1-CG 4.09Å; L119-R136 HydrophobicContact CD2-CG 4.29Å; L119-R136 HydrophobicContact CG-CG 4.5Å; L119-Q139 HydrophobicContact CD1-CB 4.29Å; L119-Q139 HydrophobicContact CD2-CB 3.81Å; L119-Q139 HydrophobicContact CD2-CG 3.77Å
120E97.3Very high97.5Very high104 Ų10466.7 Ų66.749%0.48631%0.31SS..Hα-helixtrans-68.4-36.9-176.9-63.3-50.2138.700112.6Q118 R124 R136Q118-E120 VanDerWaalsContact C-N 3.33Å; Q118-E120 PolarHBondContact O-N 2.88Å; Q118-E120 VanDerWaalsContact O-N 3.11Å; E120-R124 WeakPolarHBondContact O-CG 3.41Å; E120-R124 PolarHBondContact O-N 3.18Å; E120-R136 IonicContact OE1-CZ 2.97Å; E120-R136 IonicContact OE1-NH1 3.38Å; E120-R136 PolarHBondContact OE1-NH1 3.24Å; E120-R136 IonicContact OE1-NH2 2.83Å; E120-R136 IonicContact OE2-CZ 3.08Å; E120-R136 IonicContact OE2-NH1 3.86Å; E120-R136 PolarHBondContact OE2-NH1 2.92Å; E120-R136 IonicContact OE2-NH2 3.92Å; E120-R136 PolarHBondContact OE2-NH2 3.17Å
121E98.1Very high97.5Very high78 Ų7862.6 Ų62.636%0.36429%0.291SS..Hα-helixtrans-69.6-44.1174.2-178.1177.6-167.300111.4A117 Q118 C123 R124 L125A117-E121 HydrophobicContact CB-CB 4.05Å; A117-E121 HydrophobicContact CB-CG 3.9Å; Q118-E121 PolarHBondContact O-N 3.17Å; E121-C123 VanDerWaalsContact C-N 3.26Å; E121-C123 PolarHBondContact O-N 3.1Å; E121-R124 WeakPolarHBondContact O-CB 3.07Å; E121-R124 PolarHBondContact O-N 3.47Å; E121-R124 VanDerWaalsContact O-N 3.07Å; E121-L125 HydrophobicContact CG-CD1 4.16Å; E121-L125 HydrophobicContact CG-CG 4.39Å; E121-L125 WeakPolarHBondContact O-CG 3.48Å; E121-L125 PolarHBondContact O-N 3.25Å
122A98.5Very high97.4Very high0 Ų064.7 Ų64.70%030%0.301CS..Hα-helixtrans-57.3-41.7175.300000111.1Y26 L28 A117 Q118 L119 L125 A126 L135Y26-A122 HydrophobicContact CD2-CB 4.47Å; L28-A122 HydrophobicContact CD1-CB 3.96Å; L28-A122 WeakPolarHBondContact CD1-O 3.31Å; A117-A122 HydrophobicContact CB-CB 4Å; Q118-A122 PolarHBondContact O-N 2.76Å; L119-A122 PolarHBondContact O-N 2.87Å; A122-L125 PolarHBondContact O-N 3.06Å; A122-A126 VanDerWaalsContact O-CB 3.24Å; A122-A126 WeakPolarHBondContact O-CB 3.25Å; A122-A126 PolarHBondContact O-N 3.4Å; A122-L135 HydrophobicContact CB-CD1 3.89Å
123C98.5Very high97.4Very high3 Ų364.7 Ų64.72%0.0230%0.301CS..Hα-helixtrans-63.5-42174.8-73.30000112.7L119 E121 G127 Q132 R136L119-C123 WeakPolarHBondContact O-CB 3.46Å; L119-C123 PolarHBondContact O-N 2.96Å; L119-C123 PolarHBondContact O-SG 3.45Å; E121-C123 VanDerWaalsContact C-N 3.26Å; E121-C123 PolarHBondContact O-N 3.1Å; C123-G127 PolarHBondContact O-N 2.86Å; C123-Q132 HydrophobicContact CB-CB 4.25Å; C123-Q132 HydrophobicContact CB-CG 3.78Å; C123-Q132 VanDerWaalsContact O-CG 3.31Å; C123-Q132 WeakPolarHBondContact O-CG 3.4Å; C123-Q132 PolarHBondContact O-NE2 2.88Å; C123-R136 VanDerWaalsContact SG-CZ 3.6Å
124R98.4Very high97.4Very high189 Ų18962.7 Ų62.771%0.71329%0.29SS*.Hα-helixtrans-64.7-44.2176-74-173.7-55-1511.5112.1E120 E121 G127E120-R124 WeakPolarHBondContact O-CG 3.41Å; E120-R124 PolarHBondContact O-N 3.18Å; E121-R124 WeakPolarHBondContact O-CB 3.07Å; E121-R124 PolarHBondContact O-N 3.47Å; E121-R124 VanDerWaalsContact O-N 3.07Å; R124-G127 PolarHBondContact O-N 3.45Å
125L98.2Very high97.4Very high48 Ų4858.6 Ų58.625%0.25127%0.274SS..Hα-helixtrans-62.4-45.9177.3-72.9173000111.3L28 W38 R115 A117 E121 A122 G127L28-L125 HydrophobicContact CD1-CB 3.7Å; L28-L125 HydrophobicContact CD1-CD1 4.09Å; W38-L125 HydrophobicContact CB-CB 4.02Å; W38-L125 HydrophobicContact CD2-CB 4.49Å; W38-L125 HydrophobicContact CD2-CD2 4.27Å; W38-L125 HydrophobicContact CG-CB 4.03Å; W38-L125 HydrophobicContact CG-CD2 4.36Å; R115-L125 HydrophobicContact CB-CD1 3.93Å; R115-L125 HydrophobicContact CG-CD1 4.06Å; A117-L125 HydrophobicContact CB-CD1 4.1Å; E121-L125 HydrophobicContact CG-CD1 4.16Å; E121-L125 HydrophobicContact CG-CG 4.39Å; E121-L125 WeakPolarHBondContact O-CG 3.48Å; E121-L125 PolarHBondContact O-N 3.25Å; A122-L125 PolarHBondContact O-N 3.06Å; L125-G127 VanDerWaalsContact C-N 3.3Å; L125-G127 PolarHBondContact O-N 2.77Å
126A97Very high97.4Very high3 Ų357.2 Ų57.23%0.02527%0.269CS..Hα-helixtrans-57.9-39.7178.800000112.9A122 Y128 L131 L135A122-A126 VanDerWaalsContact O-CB 3.24Å; A122-A126 WeakPolarHBondContact O-CB 3.25Å; A122-A126 PolarHBondContact O-N 3.4Å; A126-Y128 WeakPolarHBondContact O-CD2 3.13Å; A126-Y128 PolarHBondContact O-N 3.31Å; A126-L131 HydrophobicContact CB-CB 4.34Å; A126-L131 HydrophobicContact CB-CD2 3.7Å; A126-L131 HydrophobicContact CB-CG 3.88Å; A126-L135 HydrophobicContact CB-CD1 4.33Å
127G94.4Very high97.4Very high54 Ų5456.3 Ų56.356%0.55727%0.269SS*.  trans69.3-21.3175.100000116.3C123 R124 L125C123-G127 PolarHBondContact O-N 2.86Å; R124-G127 PolarHBondContact O-N 3.45Å; L125-G127 VanDerWaalsContact C-N 3.3Å; L125-G127 PolarHBondContact O-N 2.77Å
128Y94.2Very high97.4Very high110 Ų11056.3 Ų56.343%0.43127%0.269SS..  trans-97.6131.4-179.3-62.6-68.9000112.8H37 A126 D130 L131 Q132H37-Y128 HydrophobicContact CB-CE2 4.4Å; H37-Y128 AromaticContact CE1-CZ 3.76Å; H37-Y128 PolarHBondContact CE1-OH 2.74Å; H37-Y128 AromaticContact CG-CE2 3.98Å; H37-Y128 AromaticContact ND1-CE2 3.68Å; H37-Y128 AromaticContact ND1-CZ 3.75Å; H37-Y128 PolarHBondContact ND1-OH 3.48Å; H37-Y128 VanDerWaalsContact ND1-OH 3.1Å; H37-Y128 PolarHBondContact NE2-OH 3.35Å; H37-Y128 VanDerWaalsContact NE2-OH 3.13Å; A126-Y128 WeakPolarHBondContact O-CD2 3.13Å; A126-Y128 PolarHBondContact O-N 3.31Å; Y128-D130 PolarHBondContact O-N 3.39Å; Y128-L131 PolarHBondContact O-N 3Å; Y128-Q132 VanDerWaalsContact O-CG 3.26Å; Y128-Q132 WeakPolarHBondContact O-CG 3.42Å; Y128-Q132 PolarHBondContact O-N 3.04Å
129K95.7Very high97.4Very high143 Ų14353 Ų5362%0.62225%0.253SS*.Hα-helixtrans-54.7-47.4-177.6-171.5-178.1173-165.40112.9L131 Q132 E133K129-L131 VanDerWaalsContact C-N 3.33Å; K129-L131 PolarHBondContact O-N 2.84Å; K129-Q132 WeakPolarHBondContact O-CB 3.19Å; K129-Q132 PolarHBondContact O-N 2.86Å; K129-E133 WeakPolarHBondContact CE-OE1 3.38Å; K129-E133 IonicContact NZ-OE1 3.96Å; K129-E133 WeakPolarHBondContact O-CG 3.48Å; K129-E133 PolarHBondContact O-N 2.82Å
130D96Very high97.4Very high80 Ų8058.5 Ų58.543%0.42827%0.272SS..Hα-helixtrans-66.4-36.3-176.9-57.2-15.7000112.1L80 Y128 E133 T134L80-D130 HydrophobicContact CD2-CB 4.44Å; Y128-D130 PolarHBondContact O-N 3.39Å; D130-E133 PolarHBondContact O-N 2.7Å; D130-T134 WeakPolarHBondContact O-CB 3.4Å; D130-T134 PolarHBondContact O-N 2.72Å; D130-T134 PolarHBondContact O-OG1 3.39Å
131L97.3Very high97.3Very high7 Ų755.6 Ų55.64%0.03726%0.259CS..Hα-helixtrans-72.6-36.1175.4-175.455.7000111.7T39 P40 L80 Y93 A126 Y128 K129 T134 L135T39-L131 HydrophobicContact CG2-CD2 3.98Å; P40-L131 HydrophobicContact CG-CD1 4.33Å; L80-L131 HydrophobicContact CD2-CB 4.28Å; L80-L131 HydrophobicContact CD2-CD1 4.28Å; Y93-L131 HydrophobicContact CE2-CD1 4.31Å; A126-L131 HydrophobicContact CB-CB 4.34Å; A126-L131 HydrophobicContact CB-CD2 3.7Å; A126-L131 HydrophobicContact CB-CG 3.88Å; Y128-L131 PolarHBondContact O-N 3Å; K129-L131 VanDerWaalsContact C-N 3.33Å; K129-L131 PolarHBondContact O-N 2.84Å; L131-T134 HydrophobicContact CD1-CG2 4.5Å; L131-T134 WeakPolarHBondContact O-CB 3.36Å; L131-T134 PolarHBondContact O-N 3.1Å; L131-L135 WeakPolarHBondContact O-CG 3.43Å; L131-L135 PolarHBondContact O-N 2.85Å
132Q98.3Very high97.1Very high54 Ų5451.9 Ų51.925%0.25224%0.241SC..Hα-helixtrans-61.6-45.7171.4-67.9171.610.800111.3C123 Y128 K129 T134 L135 R136C123-Q132 HydrophobicContact CB-CB 4.25Å; C123-Q132 HydrophobicContact CB-CG 3.78Å; C123-Q132 VanDerWaalsContact O-CG 3.31Å; C123-Q132 WeakPolarHBondContact O-CG 3.4Å; C123-Q132 PolarHBondContact O-NE2 2.88Å; Y128-Q132 VanDerWaalsContact O-CG 3.26Å; Y128-Q132 WeakPolarHBondContact O-CG 3.42Å; Y128-Q132 PolarHBondContact O-N 3.04Å; K129-Q132 WeakPolarHBondContact O-CB 3.19Å; K129-Q132 PolarHBondContact O-N 2.86Å; Q132-T134 VanDerWaalsContact C-N 3.28Å; Q132-T134 PolarHBondContact O-N 2.82Å; Q132-L135 PolarHBondContact O-N 3.07Å; Q132-R136 WeakPolarHBondContact O-CB 3.27Å; Q132-R136 VanDerWaalsContact O-CG 3.25Å; Q132-R136 WeakPolarHBondContact O-CG 3.48Å; Q132-R136 PolarHBondContact O-N 2.82Å
133E97.9Very high96.8Very high98 Ų9856.5 Ų56.546%0.45826%0.263SS..Hα-helixtrans-62.1-38.2176.7-73.4178.6179.600111.8K129 D130 R136 A137K129-E133 WeakPolarHBondContact CE-OE1 3.38Å; K129-E133 IonicContact NZ-OE1 3.96Å; K129-E133 WeakPolarHBondContact O-CG 3.48Å; K129-E133 PolarHBondContact O-N 2.82Å; D130-E133 PolarHBondContact O-N 2.7Å; E133-R136 PolarHBondContact O-N 3.13Å; E133-A137 WeakPolarHBondContact O-CB 3.49Å; E133-A137 PolarHBondContact O-N 3.35Å
134T98.2Very high96.3Very high4 Ų459.6 Ų59.63%0.02529%0.289CS..Hα-helixtrans-61.4-49.2174.1-640000112.1I9 Q78 L80 Y93 D130 L131 Q132 R136 A137 A138I9-T134 HydrophobicContact CD1-CG2 3.51Å; I9-T134 HydrophobicContact CG1-CG2 4.5Å; Q78-T134 HydrophobicContact CB-CG2 3.96Å; Q78-T134 HydrophobicContact CG-CG2 3.76Å; Q78-T134 WeakPolarHBondContact CG-OG1 3.39Å; L80-T134 HydrophobicContact CD1-CG2 4.09Å; L80-T134 VanDerWaalsContact CD1-OG1 3.27Å; L80-T134 WeakPolarHBondContact CD1-OG1 3.12Å; Y93-T134 HydrophobicContact CD2-CG2 4.45Å; D130-T134 WeakPolarHBondContact O-CB 3.4Å; D130-T134 PolarHBondContact O-N 2.72Å; D130-T134 PolarHBondContact O-OG1 3.39Å; L131-T134 HydrophobicContact CD1-CG2 4.5Å; L131-T134 WeakPolarHBondContact O-CB 3.36Å; L131-T134 PolarHBondContact O-N 3.1Å; Q132-T134 VanDerWaalsContact C-N 3.28Å; Q132-T134 PolarHBondContact O-N 2.82Å; T134-R136 VanDerWaalsContact C-N 3.3Å; T134-R136 PolarHBondContact O-N 2.86Å; T134-A137 WeakPolarHBondContact O-CB 3.45Å; T134-A137 PolarHBondContact O-N 2.93Å; T134-A138 PolarHBondContact O-N 3.2Å
135L98.6Very high95.4Very high0 Ų055.4 Ų55.40%028%0.277CS..Hα-helixtrans-62.4-38.5176.3-71.1169.9000111.7I9 Y26 L119 A122 A126 L131 Q132 A138 Q139I9-L135 HydrophobicContact CG2-CD2 4.09Å; Y26-L135 HydrophobicContact CD1-CD2 4.2Å; Y26-L135 HydrophobicContact CG-CD2 4.22Å; L119-L135 HydrophobicContact CD1-CB 3.94Å; A122-L135 HydrophobicContact CB-CD1 3.89Å; A126-L135 HydrophobicContact CB-CD1 4.33Å; L131-L135 WeakPolarHBondContact O-CG 3.43Å; L131-L135 PolarHBondContact O-N 2.85Å; Q132-L135 PolarHBondContact O-N 3.07Å; L135-A138 WeakPolarHBondContact O-CB 3.42Å; L135-A138 PolarHBondContact O-N 2.99Å; L135-Q139 PolarHBondContact O-N 2.84Å
136R98.2Very high94Very high69 Ų6959.3 Ų59.326%0.2629%0.289SS..Hα-helixtrans-68.1-35.1175.6-69.9-179.2-169.6-553112.6L119 E120 C123 Q132 E133 T134 Q139 R140L119-R136 HydrophobicContact CD1-CG 4.09Å; L119-R136 HydrophobicContact CD2-CG 4.29Å; L119-R136 HydrophobicContact CG-CG 4.5Å; E120-R136 IonicContact OE1-CZ 2.97Å; E120-R136 IonicContact OE1-NH1 3.38Å; E120-R136 PolarHBondContact OE1-NH1 3.24Å; E120-R136 IonicContact OE1-NH2 2.83Å; E120-R136 IonicContact OE2-CZ 3.08Å; E120-R136 IonicContact OE2-NH1 3.86Å; E120-R136 PolarHBondContact OE2-NH1 2.92Å; E120-R136 IonicContact OE2-NH2 3.92Å; E120-R136 PolarHBondContact OE2-NH2 3.17Å; C123-R136 VanDerWaalsContact SG-CZ 3.6Å; Q132-R136 WeakPolarHBondContact O-CB 3.27Å; Q132-R136 VanDerWaalsContact O-CG 3.25Å; Q132-R136 WeakPolarHBondContact O-CG 3.48Å; Q132-R136 PolarHBondContact O-N 2.82Å; E133-R136 PolarHBondContact O-N 3.13Å; T134-R136 VanDerWaalsContact C-N 3.3Å; T134-R136 PolarHBondContact O-N 2.86Å; R136-Q139 PolarHBondContact O-N 3.23Å; R136-R140 WeakPolarHBondContact O-CG 3.47Å; R136-R140 PolarHBondContact O-N 3.43Å; R136-R140 VanDerWaalsContact O-N 3.07Å; R136-R140 PolarHBondContact O-NH1 2.71Å
137A98.2Very high91.5Very high16 Ų1668.9 Ų68.913%0.13234%0.339CS..Hα-helixtrans-65.2-43.5173.300000110.9F76 E133 T134 Q139 R140 H141F76-A137 HydrophobicContact CE2-CB 4.09Å; F76-A137 HydrophobicContact CZ-CB 4.34Å; E133-A137 WeakPolarHBondContact O-CB 3.49Å; E133-A137 PolarHBondContact O-N 3.35Å; T134-A137 WeakPolarHBondContact O-CB 3.45Å; T134-A137 PolarHBondContact O-N 2.93Å; A137-Q139 PolarHBondContact O-N 3.25Å; A137-R140 PolarHBondContact O-N 3.04Å; A137-H141 WeakPolarHBondContact O-CB 3.18Å; A137-H141 PolarHBondContact O-N 2.95Å
138A98Very high91.4Very high0 Ų069.6 Ų69.60%033%0.329CS..Hα-helixtrans-58.6-46.5174.400000111.6I9 Y26 F76 L95 T134 L135 R140 H141 L142I9-A138 HydrophobicContact CD1-CB 4.1Å; I9-A138 HydrophobicContact CG2-CB 4.29Å; Y26-A138 HydrophobicContact CE1-CB 4.29Å; F76-A138 HydrophobicContact CE1-CB 4.31Å; F76-A138 VanDerWaalsContact CE2-CA 3.49Å; F76-A138 HydrophobicContact CE2-CB 4.13Å; F76-A138 HydrophobicContact CZ-CB 3.77Å; L95-A138 HydrophobicContact CD1-CB 3.89Å; T134-A138 PolarHBondContact O-N 3.2Å; L135-A138 WeakPolarHBondContact O-CB 3.42Å; L135-A138 PolarHBondContact O-N 2.99Å; A138-R140 PolarHBondContact O-N 3.22Å; A138-H141 WeakPolarHBondContact O-CB 3.33Å; A138-H141 PolarHBondContact O-N 2.73Å; A138-L142 WeakPolarHBondContact O-CG 3.41Å; A138-L142 PolarHBondContact O-N 3.16Å
139Q97.1Very high91.2Very high24 Ų2467.5 Ų67.511%0.11232%0.323CS..Hα-helixtrans-56.8-51.6175.7-176.476.320.500111.9Y26 L119 L135 R136 A137 H141 L142 E143Y26-Q139 VanDerWaalsContact OH-CA 3.27Å; Y26-Q139 WeakPolarHBondContact OH-CA 3.3Å; Y26-Q139 WeakPolarHBondContact OH-CB 3.23Å; Y26-Q139 PolarHBondContact OH-N 2.91Å; Y26-Q139 PolarHBondContact OH-OE1 3.48Å; L119-Q139 HydrophobicContact CD1-CB 4.29Å; L119-Q139 HydrophobicContact CD2-CB 3.81Å; L119-Q139 HydrophobicContact CD2-CG 3.77Å; L135-Q139 PolarHBondContact O-N 2.84Å; R136-Q139 PolarHBondContact O-N 3.23Å; A137-Q139 PolarHBondContact O-N 3.25Å; Q139-H141 VanDerWaalsContact C-N 3.28Å; Q139-H141 PolarHBondContact O-N 3.5Å; Q139-L142 PolarHBondContact O-N 2.85Å; Q139-L142 VanDerWaalsContact O-N 3.12Å; Q139-E143 HydrophobicContact CG-CG 4.47Å; Q139-E143 WeakPolarHBondContact CG-OE1 3.42Å; Q139-E143 PolarHBondContact NE2-OE1 3.4Å; Q139-E143 WeakPolarHBondContact O-CG 3.41Å; Q139-E143 PolarHBondContact O-N 3.19Å
140R96.5Very high91Very high145 Ų14563.3 Ų63.355%0.54731%0.307SS..Hα-helixtrans-59.2-40.1-179.6-73.8-173.9-61.8-91.91.1112R136 A137 A138 E143 A144R136-R140 WeakPolarHBondContact O-CG 3.47Å; R136-R140 PolarHBondContact O-N 3.43Å; R136-R140 VanDerWaalsContact O-N 3.07Å; R136-R140 PolarHBondContact O-NH1 2.71Å; A137-R140 PolarHBondContact O-N 3.04Å; A138-R140 PolarHBondContact O-N 3.22Å; R140-E143 PolarHBondContact O-N 2.92Å; R140-A144 WeakPolarHBondContact O-CB 3.25Å; R140-A144 PolarHBondContact O-N 3.32Å
141H96.4Very high90.7Very high42 Ų4262.3 Ų62.319%0.19430%0.299CS..Hα-helixtrans-61.6-44.8175.8-172.981.9000111.7D74 G75 F76 A137 A138 Q139 E143 A144 Q145D74-H141 PolarHBondContact O-NE2 2.94Å; G75-H141 PolarHBondContact O-CE1 2.93Å; G75-H141 VanDerWaalsContact O-CE1 3.25Å; F76-H141 HydrophobicContact CD2-CB 3.74Å; F76-H141 AromaticContact CD2-CG 3.78Å; F76-H141 HydrophobicContact CE2-CB 4.27Å; A137-H141 WeakPolarHBondContact O-CB 3.18Å; A137-H141 PolarHBondContact O-N 2.95Å; A138-H141 WeakPolarHBondContact O-CB 3.33Å; A138-H141 PolarHBondContact O-N 2.73Å; Q139-H141 VanDerWaalsContact C-N 3.28Å; Q139-H141 PolarHBondContact O-N 3.5Å; H141-E143 VanDerWaalsContact C-N 3.31Å; H141-E143 PolarHBondContact O-N 3.1Å; H141-A144 PolarHBondContact O-N 3.06Å; H141-Q145 PolarHBondContact NE2-NE2 2.72Å; H141-Q145 WeakPolarHBondContact O-CG 3.44Å; H141-Q145 PolarHBondContact O-N 3.37Å
142L94.1Very high90.3Very high0 Ų065.8 Ų65.80%032%0.316CS..Hα-helixtrans-68.3-28.8178.6-67.8173.4000113.3F11 I24 L95 A138 Q139 R146F11-L142 HydrophobicContact CD1-CD1 3.99Å; F11-L142 HydrophobicContact CD2-CD1 3.96Å; F11-L142 HydrophobicContact CE1-CD1 3.97Å; F11-L142 HydrophobicContact CE1-CD2 3.76Å; F11-L142 HydrophobicContact CE2-CD1 3.93Å; F11-L142 HydrophobicContact CE2-CD2 4.11Å; F11-L142 HydrophobicContact CG-CD1 3.98Å; F11-L142 HydrophobicContact CZ-CD1 3.92Å; F11-L142 HydrophobicContact CZ-CD2 3.46Å; F11-L142 VanDerWaalsContact CZ-CD2 3.46Å; F11-L142 HydrophobicContact CZ-CG 4.36Å; I24-L142 HydrophobicContact CD1-CB 4.11Å; I24-L142 HydrophobicContact CD1-CD1 4.03Å; I24-L142 HydrophobicContact CG2-CD1 4.33Å; L95-L142 HydrophobicContact CD2-CD1 4.15Å; L95-L142 HydrophobicContact CD2-CD2 3.62Å; L95-L142 HydrophobicContact CD2-CG 3.75Å; A138-L142 WeakPolarHBondContact O-CG 3.41Å; A138-L142 PolarHBondContact O-N 3.16Å; Q139-L142 PolarHBondContact O-N 2.85Å; Q139-L142 VanDerWaalsContact O-N 3.12Å; L142-R146 WeakPolarHBondContact O-CG 3.43Å
143E91.3Very high89.8Confident97 Ų9766.5 Ų66.545%0.45332%0.32SS..Hα-helixtrans-74.6-42.8175.3-73.4168.7174.400111.3Q139 R140 H141 Q145 R146Q139-E143 HydrophobicContact CG-CG 4.47Å; Q139-E143 WeakPolarHBondContact CG-OE1 3.42Å; Q139-E143 PolarHBondContact NE2-OE1 3.4Å; Q139-E143 WeakPolarHBondContact O-CG 3.41Å; Q139-E143 PolarHBondContact O-N 3.19Å; R140-E143 PolarHBondContact O-N 2.92Å; H141-E143 VanDerWaalsContact C-N 3.31Å; H141-E143 PolarHBondContact O-N 3.1Å; E143-Q145 PolarHBondContact O-N 3.37Å; E143-R146 PolarHBondContact O-N 3.33Å; E143-R146 VanDerWaalsContact O-N 3.13Å
144A89.4Confident89.2Confident69 Ų6964.3 Ų64.357%0.5731%0.31SS*.Hα-helixtrans-65.9-20.3179.600000114.4R140 H141R140-A144 WeakPolarHBondContact O-CB 3.25Å; R140-A144 PolarHBondContact O-N 3.32Å; H141-A144 PolarHBondContact O-N 3.06Å
145Q78.8Confident88.5Confident101 Ų10168.9 Ų68.947%0.47233%0.332SS..THydrogen-bonded Turntrans-87.3-3.2176.1-68.7-170.17.700114.1H141 E143H141-Q145 PolarHBondContact NE2-NE2 2.72Å; H141-Q145 WeakPolarHBondContact O-CG 3.44Å; H141-Q145 PolarHBondContact O-N 3.37Å; E143-Q145 PolarHBondContact O-N 3.37Å
146R69.1Low87.6Confident130 Ų13074.7 Ų74.749%0.49136%0.36SS..  trans-90.2-9.6178.6-64.3-179.980.1-172.9-4113L142 E143L142-R146 WeakPolarHBondContact O-CG 3.43Å; E143-R146 PolarHBondContact O-N 3.33Å; E143-R146 VanDerWaalsContact O-N 3.13Å
147D44.5Very low86.7Confident203 Ų20375.2 Ų75.2100%1.08637%0.369SS*.  trans-950174-63.3-28.4000110.9

Retrieved 147 of 147 residues in 234.5 ms (Link to these results)

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