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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 , UniProt , Accession A0A061AF03, Species ONCMY (Oncorhynchus mykiss, Rainbow trout), Gene nudt2, Length 149 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
1M60.3Low91.4Very high229 Ų22942.6 Ų42.6100%1.12822%0.218SC*.  0124.30-161.8172.3-92.300106.6
2A69.3Low91.8Very high61 Ų6143.2 Ų43.250%0.50422%0.215SC..  trans-66.7142.8179.100000109.6P88A2-P88 HydrophobicContact CB-CG 4.34Å
3L90.3Very high91.9Very high60 Ų6044.2 Ų44.231%0.31422%0.215SC..EExtended strand (participates in β ladder)trans-82.7125174.2-65174.2000108P88 K89 T90L3-P88 PolarHBondContact N-O 3.25Å; L3-K89 HydrophobicContact CB-CB 4.18Å; L3-K89 HydrophobicContact CB-CD 4.41Å; L3-K89 HydrophobicContact CB-CG 4.08Å; L3-K89 CarbonylContact O-C 3.57Å; L3-K89 VanDerWaalsContact O-CA 3.28Å; L3-K89 WeakPolarHBondContact O-CA 3.36Å; L3-T90 PolarHBondContact O-N 2.68Å
4R95.3Very high91.6Very high118 Ų11847 Ų4745%0.44523%0.231SC..EExtended strand (participates in β ladder)trans-112.9136.6178-168.4177.8-179.9146.28.4109.8V45 D51 T90 L92R4-V45 HydrophobicContact CB-CG2 4.3Å; R4-V45 HydrophobicContact CG-CG2 3.85Å; R4-V45 PolarHBondContact O-N 3.01Å; R4-D51 IonicContact CZ-OD1 3.49Å; R4-D51 IonicContact CZ-OD2 3.59Å; R4-D51 IonicContact NE-OD1 3.56Å; R4-D51 PolarHBondContact NE-OD1 2.91Å; R4-D51 IonicContact NE-OD2 3.54Å; R4-D51 IonicContact NH2-OD1 2.72Å; R4-D51 PolarHBondContact NH2-OD1 3.06Å; R4-D51 IonicContact NH2-OD2 2.81Å; R4-D51 PolarHBondContact NH2-OD2 3.47Å; R4-T90 WeakPolarHBondContact CA-O 3.5Å; R4-L92 VanDerWaalsContact NH2-CD1 3.3Å
5A97.8Very high90.4Very high0 Ų046.3 Ų46.30%024%0.236CC..EExtended strand (participates in β ladder)trans-139.9156177.200000110.2G43 T90 V91 L92A5-G43 CarbonylContact C-O 3.01Å; A5-G43 WeakPolarHBondContact CA-O 3.24Å; A5-G43 WeakPolarHBondContact CB-O 3.37Å; A5-T90 PolarHBondContact N-O 3.41Å; A5-V91 HydrophobicContact CB-CG1 4.37Å; A5-V91 HydrophobicContact CB-CG2 4.23Å; A5-V91 CarbonylContact O-C 3.46Å; A5-V91 VanDerWaalsContact O-CA 3.25Å; A5-V91 WeakPolarHBondContact O-CA 3.42Å; A5-L92 PolarHBondContact O-N 2.87Å
6C98.6Very high88.4Confident0 Ų056.7 Ų56.70%028%0.283CS..EExtended strand (participates in β ladder)trans-138.6151.3-178.9-62.70000109.5K42 G43 V45 D51 T54 A55 L92 W94C6-K42 WeakPolarHBondContact O-CA 3.41Å; C6-K42 WeakPolarHBondContact O-CB 3.36Å; C6-G43 PolarHBondContact N-O 3.15Å; C6-G43 PolarHBondContact O-N 2.6Å; C6-V45 HydrophobicContact CB-CG2 4.48Å; C6-V45 WeakPolarHBondContact SG-CG2 3.41Å; C6-D51 VanDerWaalsContact CB-O 3.23Å; C6-D51 WeakPolarHBondContact CB-O 3.49Å; C6-D51 VanDerWaalsContact SG-CB 3.55Å; C6-D51 PolarHBondContact SG-OD1 3.33Å; C6-T54 HydrophobicContact CB-CG2 3.74Å; C6-A55 HydrophobicContact CB-CB 4.15Å; C6-L92 CarbonylContact C-O 3.59Å; C6-L92 WeakPolarHBondContact CA-O 3.11Å; C6-W94 HydrophobicContact CB-CZ3 4.08Å
7G98.6Very high86.1Confident0 Ų060 Ų600%031%0.313CS..EExtended strand (participates in β ladder)trans-170.1-177.7-179.900000113.8P41 L92 Y93 W94G7-P41 WeakPolarHBondContact CA-O 3.16Å; G7-L92 PolarHBondContact N-O 3.21Å; G7-Y93 WeakPolarHBondContact O-CA 3.39Å; G7-W94 PolarHBondContact O-N 3.16Å; G7-W94 VanDerWaalsContact O-N 3.11Å
8F98.9Very high83.9Confident0 Ų059.4 Ų59.40%032%0.315CS..EExtended strand (participates in β ladder)trans-115.9134.5175.4-76.4-75.2000111V10 P40 P41 L52 A55 L56 T59 V72 W94 A96F8-V10 HydrophobicContact CB-CG2 3.69Å; F8-V10 PolarHBondContact O-N 3.12Å; F8-P40 WeakPolarHBondContact O-CB 3.34Å; F8-P41 PolarHBondContact N-O 3.43Å; F8-P41 WeakPolarHBondContact O-CD 3.5Å; F8-L52 HydrophobicContact CE1-CD1 4.11Å; F8-L52 HydrophobicContact CZ-CD1 3.63Å; F8-A55 HydrophobicContact CD2-CB 3.85Å; F8-A55 WeakPolarHBondContact CD2-O 3.19Å; F8-A55 HydrophobicContact CE2-CB 3.63Å; F8-A55 HydrophobicContact CZ-CB 4.16Å; F8-L56 HydrophobicContact CE2-CB 4.3Å; F8-L56 HydrophobicContact CE2-CD2 3.58Å; F8-L56 HydrophobicContact CE2-CG 3.7Å; F8-L56 HydrophobicContact CZ-CD2 3.9Å; F8-L56 HydrophobicContact CZ-CG 4.04Å; F8-T59 WeakPolarHBondContact CD2-OG1 3.44Å; F8-V72 HydrophobicContact CE1-CG1 4.24Å; F8-V72 HydrophobicContact CE1-CG2 3.8Å; F8-V72 HydrophobicContact CZ-CG2 3.91Å; F8-W94 CarbonylContact C-O 3.58Å; F8-W94 WeakPolarHBondContact CA-O 3.2Å; F8-W94 HydrophobicContact CD1-CB 3.46Å; F8-W94 VanDerWaalsContact CD1-CB 3.46Å; F8-W94 HydrophobicContact CE1-CB 3.3Å; F8-W94 HydrophobicContact CE1-CG 4.15Å; F8-W94 HydrophobicContact CZ-CB 4.31Å; F8-A96 HydrophobicContact CB-CB 4.35Å; F8-A96 HydrophobicContact CD1-CB 3.56Å; F8-A96 HydrophobicContact CE1-CB 4.04Å; F8-A96 HydrophobicContact CG-CB 4.05Å
9I98.8Very high82.2Confident1 Ų163.4 Ų63.41%0.00534%0.344CS..EExtended strand (participates in β ladder)trans-74.498.9151.8-60.3165.7000105.3Y26 P40 F76 Y93 W94 L95 A96 T134 L135 A138I9-Y26 HydrophobicContact CG2-CD1 3.61Å; I9-Y26 HydrophobicContact CG2-CE1 4Å; I9-P40 HydrophobicContact CG1-CG 4.15Å; I9-F76 HydrophobicContact CD1-CE1 3.86Å; I9-F76 HydrophobicContact CD1-CZ 4.16Å; I9-Y93 HydrophobicContact CD1-CG 4.42Å; I9-Y93 HydrophobicContact CG1-CD1 4.11Å; I9-Y93 HydrophobicContact CG1-CG 4.05Å; I9-W94 PolarHBondContact N-O 2.67Å; I9-L95 HydrophobicContact CB-CD1 3.89Å; I9-L95 HydrophobicContact CG2-CD1 3.72Å; I9-L95 WeakPolarHBondContact O-CD1 3.4Å; I9-A96 PolarHBondContact O-N 2.72Å; I9-T134 HydrophobicContact CD1-CG2 3.54Å; I9-L135 HydrophobicContact CG2-CD2 4.16Å; I9-A138 HydrophobicContact CD1-CB 4.02Å; I9-A138 HydrophobicContact CG2-CB 4.25Å
10V98.8Very high80.9Confident0 Ų065.8 Ų65.80%036%0.356CS..EExtended strand (participates in β ladder)trans-87130.2176.5-174.60000108.4F8 Y26 L27 P41 T59 L65 L70 A96 L98 W116F8-V10 HydrophobicContact CB-CG2 3.69Å; F8-V10 PolarHBondContact O-N 3.12Å; V10-Y26 WeakPolarHBondContact O-CA 3.5Å; V10-L27 HydrophobicContact CB-CB 4.1Å; V10-L27 HydrophobicContact CB-CD2 4.4Å; V10-L27 PolarHBondContact O-N 3.44Å; V10-P41 HydrophobicContact CG2-CG 3.97Å; V10-T59 HydrophobicContact CG2-CG2 4Å; V10-L65 HydrophobicContact CG1-CD1 4.04Å; V10-L70 HydrophobicContact CG1-CD2 3.95Å; V10-L70 HydrophobicContact CG2-CD2 4.39Å; V10-A96 WeakPolarHBondContact CA-O 3.34Å; V10-L98 HydrophobicContact CG1-CB 4.43Å; V10-W116 HydrophobicContact CG1-CH2 3.93Å; V10-W116 HydrophobicContact CG1-CZ3 4.44Å
11F98.4Very high79.8Confident0 Ų067.6 Ų67.60%037%0.371CS..EExtended strand (participates in β ladder)trans-128.6160.9173.977.3-83.1000111.6R13 I24 E25 Y26 V73 L95 A96 E97 L98 L142F11-R13 HydrophobicContact CE2-CG 4.18Å; F11-I24 HydrophobicContact CB-CG2 3.96Å; F11-I24 HydrophobicContact CD2-CG2 3.78Å; F11-I24 HydrophobicContact CG-CG2 4.2Å; F11-E25 CarbonylContact C-O 3.58Å; F11-E25 WeakPolarHBondContact CA-O 3.23Å; F11-E25 WeakPolarHBondContact CB-O 3.47Å; F11-Y26 HydrophobicContact CB-CD1 3.79Å; F11-Y26 HydrophobicContact CB-CE1 3.93Å; F11-V73 HydrophobicContact CE1-CG2 3.86Å; F11-V73 HydrophobicContact CZ-CG2 4.2Å; F11-L95 HydrophobicContact CD1-CD1 3.63Å; F11-L95 HydrophobicContact CD1-CG 4.01Å; F11-L95 HydrophobicContact CE1-CD1 4.02Å; F11-L95 HydrophobicContact CE1-CD2 4.4Å; F11-L95 HydrophobicContact CE1-CG 3.86Å; F11-A96 VanDerWaalsContact CD1-O 3.23Å; F11-A96 WeakPolarHBondContact CD1-O 3.36Å; F11-A96 PolarHBondContact N-O 2.95Å; F11-E97 HydrophobicContact CD1-CB 4.41Å; F11-E97 HydrophobicContact CD2-CG 4.24Å; F11-E97 HydrophobicContact CE1-CB 3.65Å; F11-E97 HydrophobicContact CE1-CG 4.26Å; F11-E97 HydrophobicContact CE2-CB 3.92Å; F11-E97 HydrophobicContact CE2-CG 3.58Å; F11-E97 WeakPolarHBondContact CE2-OE2 3.49Å; F11-E97 HydrophobicContact CZ-CB 3.38Å; F11-E97 HydrophobicContact CZ-CG 3.61Å; F11-E97 VanDerWaalsContact CZ-OE2 3.24Å; F11-E97 WeakPolarHBondContact CZ-OE2 3.25Å; F11-E97 CarbonylContact O-C 3.51Å; F11-E97 WeakPolarHBondContact O-CA 3.31Å; F11-L98 WeakPolarHBondContact O-CB 3.01Å; F11-L98 PolarHBondContact O-N 2.72Å; F11-L142 HydrophobicContact CD1-CD1 4.07Å; F11-L142 HydrophobicContact CD2-CD1 4.07Å; F11-L142 HydrophobicContact CE1-CD1 3.99Å; F11-L142 HydrophobicContact CE1-CD2 3.87Å; F11-L142 HydrophobicContact CE2-CD1 3.97Å; F11-L142 HydrophobicContact CE2-CD2 4.23Å; F11-L142 HydrophobicContact CG-CD1 4.1Å; F11-L142 HydrophobicContact CZ-CD1 3.92Å; F11-L142 HydrophobicContact CZ-CD2 3.56Å; F11-L142 HydrophobicContact CZ-CG 4.42Å
12R96.5Very high80.3Confident49 Ų4960.9 Ų60.919%0.18534%0.34CS..EExtended strand (participates in β ladder)trans-132153.3172.670.7179.6-175.2178.2-4.2110.9L14 I24 E25 L98 P101 W116R12-L14 HydrophobicContact CG-CD2 4.44Å; R12-I24 WeakPolarHBondContact O-CA 3.26Å; R12-E25 HydrophobicContact CG-CB 4.18Å; R12-E25 IonicContact CZ-OE2 2.99Å; R12-E25 PolarHBondContact N-O 3.34Å; R12-E25 IonicContact NE-OE2 3.85Å; R12-E25 PolarHBondContact NE-OE2 3.43Å; R12-E25 IonicContact NH2-OE2 2.76Å; R12-E25 PolarHBondContact NH2-OE2 2.83Å; R12-E25 PolarHBondContact O-N 3.42Å; R12-L98 HydrophobicContact CB-CB 4.16Å; R12-L98 HydrophobicContact CB-CD2 4.3Å; R12-P101 HydrophobicContact CB-CB 4.17Å; R12-P101 WeakPolarHBondContact CD-O 3.44Å; R12-P101 PolarHBondContact NH1-O 2.91Å; R12-W116 HydrophobicContact CB-CE3 4.38Å; R12-W116 HydrophobicContact CB-CH2 4.29Å; R12-W116 HydrophobicContact CB-CZ3 3.96Å; R12-W116 HydrophobicContact CG-CD2 4.22Å; R12-W116 HydrophobicContact CG-CE3 3.71Å; R12-W116 HydrophobicContact CG-CH2 4.41Å; R12-W116 HydrophobicContact CG-CZ3 3.81Å
13R93.6Very high81.2Confident57 Ų5759.1 Ų59.122%0.21532%0.322CS..EExtended strand (participates in β ladder)trans-103.2124.9171.5-61.5-178.1-171.7-87.70.2110.2F11 N23 I24 E97 P101F11-R13 HydrophobicContact CE2-CG 4.18Å; R13-N23 WeakPolarHBondContact CA-O 3.49Å; R13-I24 HydrophobicContact CG-CG1 4.5Å; R13-E97 WeakPolarHBondContact CD-OE1 3.39Å; R13-E97 WeakPolarHBondContact CG-OE1 3.45Å; R13-E97 IonicContact CZ-OE2 3.56Å; R13-E97 IonicContact NE-OE1 2.95Å; R13-E97 PolarHBondContact NE-OE1 2.81Å; R13-E97 IonicContact NE-OE2 2.72Å; R13-E97 PolarHBondContact NE-OE2 3.49Å; R13-E97 IonicContact NH2-OE2 2.67Å; R13-P101 WeakPolarHBondContact O-CB 3.13Å
14L87.3Confident81.4Confident83 Ų8356.4 Ų56.444%0.43531%0.308SS..SBendtrans-81.6-24-173.8-69.3-178000114.8R12 N23 E25R12-L14 HydrophobicContact CG-CD2 4.44Å; L14-N23 PolarHBondContact N-O 3.09Å; L14-E25 HydrophobicContact CD1-CG 4.03Å; L14-E25 WeakPolarHBondContact CD2-OE2 3.4Å; L14-E25 HydrophobicContact CG-CG 4.36Å
15A73.3Confident81.5Confident37 Ų3752.1 Ų52.131%0.30629%0.293SS..  trans-153.3136.1177.900000110.7S17A15-S17 VanDerWaalsContact C-N 3.25Å
16Q58.7Low81.6Confident212 Ų21252.1 Ų52.199%0.99129%0.293SS*.SBendtrans-81.7-1.5171.5-65.3-177.7700112.8
17S48.9Very low81.6Confident113 Ų11352.2 Ų52.279%0.7929%0.293SS*.SBendtrans-122.19.3-162.845.70000115.7A15A15-S17 VanDerWaalsContact C-N 3.25Å
18S47.3Very low81.6Confident50 Ų5052.2 Ų52.235%0.3529%0.293SS..  trans-131.8123.3172-165.50000110.4L20S18-L20 PolarHBondContact O-N 3.02Å; S18-L20 WeakPolarHBondContact OG-CD1 3.46Å; S18-L20 WeakPolarHBondContact OG-CG 3.49Å
19P51.8Low81.6Confident134 Ų13452.2 Ų52.287%0.8729%0.293SS*.  trans-75.527.2179.534.3-35.9000112.1
20L56.1Low81.6Confident111 Ų11153.7 Ų53.758%0.58130%0.3SS*.  trans-81.2135.9179.9-69.8172.6000109.2S18 D22S18-L20 PolarHBondContact O-N 3.02Å; S18-L20 WeakPolarHBondContact OG-CD1 3.46Å; S18-L20 WeakPolarHBondContact OG-CG 3.49Å; L20-D22 PolarHBondContact O-N 3.44Å
21P57.7Low81.5Confident105 Ų10554.1 Ų54.168%0.68230%0.303SS*.THydrogen-bonded Turntrans-65.11.2-179.326.8-35.1000114.2
22D70.6Confident81.4Confident88 Ų8856.2 Ų56.247%0.47132%0.318SS..THydrogen-bonded Turntrans-115.127.6-168.6-154.119.4000112.1L20 K118L20-D22 PolarHBondContact O-N 3.44Å; D22-K118 VanDerWaalsContact CG-NZ 3.25Å; D22-K118 VanDerWaalsContact OD1-CD 3.24Å; D22-K118 WeakPolarHBondContact OD1-CD 3.39Å; D22-K118 WeakPolarHBondContact OD1-CE 3.39Å; D22-K118 IonicContact OD1-NZ 2.97Å; D22-K118 WeakPolarHBondContact OD2-CE 3.48Å; D22-K118 IonicContact OD2-NZ 3.73Å; D22-K118 PolarHBondContact OD2-NZ 2.67Å
23N88.3Confident81.1Confident24 Ų2460 Ų6013%0.12833%0.333CS..  trans-95.91.5-179.272.7-19.1000113.9R13 L14R13-N23 WeakPolarHBondContact CA-O 3.49Å; L14-N23 PolarHBondContact N-O 3.09Å
24I94.4Very high81Confident3 Ų360.5 Ų60.52%0.01536%0.356CS..EExtended strand (participates in β ladder)trans-104.4133.5-179.3-59-177000110.2F11 R12 R13 Y26 L142F11-I24 HydrophobicContact CB-CG2 3.96Å; F11-I24 HydrophobicContact CD2-CG2 3.78Å; F11-I24 HydrophobicContact CG-CG2 4.2Å; R12-I24 WeakPolarHBondContact O-CA 3.26Å; R13-I24 HydrophobicContact CG-CG1 4.5Å; I24-Y26 HydrophobicContact CG2-CE1 4.28Å; I24-Y26 HydrophobicContact CG2-CE2 3.92Å; I24-L142 HydrophobicContact CD1-CB 4.16Å; I24-L142 HydrophobicContact CD1-CD1 3.84Å; I24-L142 HydrophobicContact CG2-CD1 4.47Å
25E97.6Very high81.2Confident28 Ų2864.9 Ų64.913%0.13137%0.371CS..EExtended strand (participates in β ladder)trans-125.2144.3168.4-67.4178.4153.300110.4F11 R12 L14 W116 A117 K118F11-E25 CarbonylContact C-O 3.58Å; F11-E25 WeakPolarHBondContact CA-O 3.23Å; F11-E25 WeakPolarHBondContact CB-O 3.47Å; R12-E25 HydrophobicContact CG-CB 4.18Å; R12-E25 IonicContact CZ-OE2 2.99Å; R12-E25 PolarHBondContact N-O 3.34Å; R12-E25 IonicContact NE-OE2 3.85Å; R12-E25 PolarHBondContact NE-OE2 3.43Å; R12-E25 IonicContact NH2-OE2 2.76Å; R12-E25 PolarHBondContact NH2-OE2 2.83Å; R12-E25 PolarHBondContact O-N 3.42Å; L14-E25 HydrophobicContact CD1-CG 4.03Å; L14-E25 WeakPolarHBondContact CD2-OE2 3.4Å; L14-E25 HydrophobicContact CG-CG 4.36Å; E25-W116 HydrophobicContact CB-CB 4.15Å; E25-W116 HydrophobicContact CB-CE3 4.32Å; E25-W116 WeakPolarHBondContact OE2-CB 3.4Å; E25-A117 CarbonylContact C-O 3.58Å; E25-A117 WeakPolarHBondContact CA-O 3.29Å; E25-K118 HydrophobicContact CG-CG 4.26Å
26Y98.6Very high82.2Confident0 Ų066.6 Ų66.60%037%0.373CS..EExtended strand (participates in β ladder)trans-105.4139.5179.1-60.2-84.1000110.5I9 V10 F11 I24 W116 A117 L119 L135 A138 Q139I9-Y26 HydrophobicContact CG2-CD1 3.61Å; I9-Y26 HydrophobicContact CG2-CE1 4Å; V10-Y26 WeakPolarHBondContact O-CA 3.5Å; F11-Y26 HydrophobicContact CB-CD1 3.79Å; F11-Y26 HydrophobicContact CB-CE1 3.93Å; I24-Y26 HydrophobicContact CG2-CE1 4.28Å; I24-Y26 HydrophobicContact CG2-CE2 3.92Å; Y26-W116 WeakPolarHBondContact O-CA 3.23Å; Y26-A117 PolarHBondContact N-O 2.95Å; Y26-A117 PolarHBondContact O-N 2.91Å; Y26-L119 HydrophobicContact CE2-CB 4.17Å; Y26-L119 HydrophobicContact CE2-CD1 4.32Å; Y26-L135 HydrophobicContact CD1-CD2 4.38Å; Y26-L135 HydrophobicContact CG-CD2 4.38Å; Y26-A138 HydrophobicContact CE1-CB 4.33Å; Y26-Q139 VanDerWaalsContact OH-CA 3.32Å; Y26-Q139 WeakPolarHBondContact OH-CA 3.37Å; Y26-Q139 WeakPolarHBondContact OH-CB 3.38Å; Y26-Q139 PolarHBondContact OH-N 2.86Å; Y26-Q139 PolarHBondContact OH-OE1 3.31Å
27L98.8Very high83.9Confident1 Ų159.3 Ų59.31%0.00534%0.339CS..EExtended strand (participates in β ladder)trans-80.9123.8173.5-177.759000110.1V10 L29 A63 L65 V105 Y114 R115 W116V10-L27 HydrophobicContact CB-CB 4.1Å; V10-L27 HydrophobicContact CB-CD2 4.4Å; V10-L27 PolarHBondContact O-N 3.44Å; L27-L29 HydrophobicContact CD1-CD2 3.91Å; L27-L29 HydrophobicContact CD2-CD2 4.16Å; L27-L29 HydrophobicContact CG-CD2 3.89Å; L27-A63 HydrophobicContact CD2-CB 4Å; L27-L65 HydrophobicContact CD2-CD1 3.79Å; L27-V105 HydrophobicContact CD1-CG2 3.99Å; L27-V105 HydrophobicContact CD2-CG2 4.13Å; L27-Y114 HydrophobicContact CD1-CD2 3.84Å; L27-Y114 HydrophobicContact CD1-CG 4.39Å; L27-R115 WeakPolarHBondContact CA-O 3.36Å; L27-W116 HydrophobicContact CB-CD2 4.39Å; L27-W116 HydrophobicContact CB-CE3 3.96Å; L27-W116 HydrophobicContact CB-CH2 3.76Å; L27-W116 HydrophobicContact CB-CZ2 4.18Å; L27-W116 HydrophobicContact CB-CZ3 3.64Å; L27-W116 HydrophobicContact CD1-CD2 4.29Å; L27-W116 HydrophobicContact CD1-CZ2 4.16Å; L27-W116 HydrophobicContact CD2-CH2 4.31Å; L27-W116 HydrophobicContact CD2-CZ2 4.26Å; L27-W116 HydrophobicContact CG-CH2 4.45Å; L27-W116 HydrophobicContact CG-CZ2 4.44Å
28L98.8Very high86.3Confident0 Ų055.1 Ų55.10%031%0.305CS..EExtended strand (participates in β ladder)trans-121.5139.7166.9-62.4179.3000110W38 T39 P40 Y114 R115 A122 L125L28-W38 HydrophobicContact CB-CB 4.35Å; L28-W38 HydrophobicContact CB-CE3 3.98Å; L28-W38 HydrophobicContact CD1-CB 4.3Å; L28-T39 WeakPolarHBondContact CA-O 3.43Å; L28-P40 HydrophobicContact CD2-CG 3.92Å; L28-Y114 CarbonylContact O-C 3.56Å; L28-Y114 VanDerWaalsContact O-CA 3.23Å; L28-Y114 WeakPolarHBondContact O-CA 3.47Å; L28-R115 PolarHBondContact N-O 3.14Å; L28-R115 PolarHBondContact O-N 3.09Å; L28-A122 HydrophobicContact CD1-CB 3.89Å; L28-A122 WeakPolarHBondContact CD1-O 3.47Å; L28-L125 HydrophobicContact CD1-CB 3.77Å; L28-L125 HydrophobicContact CD1-CD1 4.05Å
29L98.8Very high88.7Confident0 Ų053.5 Ų53.50%029%0.294CS..EExtended strand (participates in β ladder)trans-110.4137176.5-45.6-175.1000109.1L27 W38 T39 P41 E62 A63 V105 L107 H111L27-L29 HydrophobicContact CD1-CD2 3.91Å; L27-L29 HydrophobicContact CD2-CD2 4.16Å; L27-L29 HydrophobicContact CG-CD2 3.89Å; L29-W38 WeakPolarHBondContact O-CA 3.36Å; L29-T39 PolarHBondContact N-O 3.06Å; L29-T39 PolarHBondContact O-N 3.34Å; L29-P41 HydrophobicContact CD1-CB 3.94Å; L29-E62 HydrophobicContact CD1-CB 3.64Å; L29-A63 HydrophobicContact CD1-CB 4.24Å; L29-A63 HydrophobicContact CD2-CB 4.4Å; L29-V105 HydrophobicContact CD2-CG1 4.44Å; L29-L107 HydrophobicContact CD2-CD2 3.84Å; L29-H111 HydrophobicContact CB-CB 4.3Å; L29-H111 WeakPolarHBondContact CB-CD2 3.44Å
30Q98.6Very high91Very high33 Ų3347.2 Ų47.215%0.15425%0.252CS..EExtended strand (participates in β ladder)trans-94.9121.2177.3-165.6-178.944.700110.8S32 H36 H37 W38 H111 Q112 D113Q30-S32 PolarHBondContact O-N 3.1Å; Q30-H36 HydrophobicContact CG-CB 3.89Å; Q30-H36 WeakPolarHBondContact CG-O 3.27Å; Q30-H36 PolarHBondContact NE2-O 3.32Å; Q30-H37 WeakPolarHBondContact CA-O 3.33Å; Q30-W38 HydrophobicContact CB-CD2 3.74Å; Q30-W38 HydrophobicContact CB-CE3 3.78Å; Q30-W38 HydrophobicContact CB-CH2 3.67Å; Q30-W38 HydrophobicContact CB-CZ2 3.62Å; Q30-W38 HydrophobicContact CB-CZ3 3.75Å; Q30-W38 VanDerWaalsContact CD-CZ2 3.44Å; Q30-W38 HydrophobicContact CG-CD2 4.01Å; Q30-W38 HydrophobicContact CG-CG 4.44Å; Q30-W38 HydrophobicContact CG-CH2 4.37Å; Q30-W38 HydrophobicContact CG-CZ2 3.8Å; Q30-W38 VanDerWaalsContact NE2-NE1 3.2Å; Q30-H111 CarbonylContact O-C 3.53Å; Q30-H111 WeakPolarHBondContact O-CA 3.46Å; Q30-H111 WeakPolarHBondContact O-CB 3.49Å; Q30-Q112 HydrophobicContact CB-CG 4.39Å; Q30-Q112 HydrophobicContact CG-CG 4.4Å; Q30-Q112 PolarHBondContact O-N 3.34Å; Q30-D113 HydrophobicContact CB-CB 4.1Å; Q30-D113 PolarHBondContact N-O 3.24Å
31T97Very high93Very high8 Ų841.9 Ų41.95%0.04923%0.225CC..EExtended strand (participates in β ladder)trans-61.5138.8178.463.40000111.6Y33 H36 H37 E110T31-Y33 PolarHBondContact O-N 3.41Å; T31-Y33 PolarHBondContact OG1-O 3.1Å; T31-H36 WeakPolarHBondContact O-CA 3.32Å; T31-H36 PolarHBondContact O-ND1 3.43Å; T31-H36 WeakPolarHBondContact OG1-CA 3.43Å; T31-H37 PolarHBondContact N-O 2.94Å; T31-H37 PolarHBondContact OG1-N 2.98Å; T31-H37 VanDerWaalsContact OG1-N 3.12Å; T31-E110 CarbonylContact C-O 3.46Å; T31-E110 WeakPolarHBondContact CA-O 3.45Å
32S96.1Very high94.9Very high45 Ų4537.8 Ų37.832%0.31520%0.196SC..SBendtrans-76.1-6.4178.264.60000113.5Q30 H36 K109 E110Q30-S32 PolarHBondContact O-N 3.1Å; S32-H36 PolarHBondContact O-CE1 3.24Å; S32-K109 WeakPolarHBondContact CB-O 3.31Å; S32-K109 PolarHBondContact OG-O 3.49Å; S32-E110 PolarHBondContact N-O 3.33Å; S32-E110 PolarHBondContact OG-O 3.31Å
33Y91.4Very high96.2Very high129 Ų12933.9 Ų33.951%0.50618%0.177SC..SBendtrans-128.5171.5-177.159.7-92.5000112.3T31 K35 H36T31-Y33 PolarHBondContact O-N 3.41Å; T31-Y33 PolarHBondContact OG1-O 3.1Å; Y33-K35 PolarHBondContact O-N 3.13Å; Y33-H36 PolarHBondContact O-N 2.9Å
34G90.6Very high96.6Very high67 Ų6737 Ų3769%0.69119%0.191SC*.THydrogen-bonded Turntrans65.9-132.7175.200000112H36G34-H36 VanDerWaalsContact C-N 3.26Å
35K91.4Very high96.8Very high174 Ų17438.8 Ų38.876%0.75720%0.201SC*.THydrogen-bonded Turntrans-89.112.8178.6-60.3-178.2175.5-178.60113.2Y33 H37Y33-K35 PolarHBondContact O-N 3.13Å; K35-H37 PolarHBondContact O-N 3.5Å
36H94.9Very high96.7Very high73 Ų7341.5 Ų41.534%0.33822%0.216SC..  trans54.951.9-178.6-53.3-64.2000112.6Q30 T31 S32 Y33 G34 Q112Q30-H36 HydrophobicContact CG-CB 3.89Å; Q30-H36 WeakPolarHBondContact CG-O 3.27Å; Q30-H36 PolarHBondContact NE2-O 3.32Å; T31-H36 WeakPolarHBondContact O-CA 3.32Å; T31-H36 PolarHBondContact O-ND1 3.43Å; T31-H36 WeakPolarHBondContact OG1-CA 3.43Å; S32-H36 PolarHBondContact O-CE1 3.24Å; Y33-H36 PolarHBondContact O-N 2.9Å; G34-H36 VanDerWaalsContact C-N 3.26Å; H36-Q112 PolarHBondContact ND1-NE2 3.43Å
37H95.1Very high96.5Very high60 Ų6048 Ų4828%0.27826%0.259SS..  trans-66.2146.1-179-67.6-71.2000110.6Q30 T31 K35 H128Q30-H37 WeakPolarHBondContact CA-O 3.33Å; T31-H37 PolarHBondContact N-O 2.94Å; T31-H37 PolarHBondContact OG1-N 2.98Å; T31-H37 VanDerWaalsContact OG1-N 3.12Å; K35-H37 PolarHBondContact O-N 3.5Å; H37-H128 AromaticContact CE1-NE2 3.3Å; H37-H128 PolarHBondContact CE1-NE2 2.88Å; H37-H128 VanDerWaalsContact CE1-NE2 3.3Å; H37-H128 AromaticContact ND1-NE2 3.3Å; H37-H128 PolarHBondContact ND1-NE2 3.25Å
38W98.4Very high96.3Very high24 Ų2452.2 Ų52.29%0.09130%0.302CS..EExtended strand (participates in β ladder)trans-99.9119.8173-66.587.9000109.8L28 L29 Q30 D113 R115 L125L28-W38 HydrophobicContact CB-CB 4.35Å; L28-W38 HydrophobicContact CB-CE3 3.98Å; L28-W38 HydrophobicContact CD1-CB 4.3Å; L29-W38 WeakPolarHBondContact O-CA 3.36Å; Q30-W38 HydrophobicContact CB-CD2 3.74Å; Q30-W38 HydrophobicContact CB-CE3 3.78Å; Q30-W38 HydrophobicContact CB-CH2 3.67Å; Q30-W38 HydrophobicContact CB-CZ2 3.62Å; Q30-W38 HydrophobicContact CB-CZ3 3.75Å; Q30-W38 VanDerWaalsContact CD-CZ2 3.44Å; Q30-W38 HydrophobicContact CG-CD2 4.01Å; Q30-W38 HydrophobicContact CG-CG 4.44Å; Q30-W38 HydrophobicContact CG-CH2 4.37Å; Q30-W38 HydrophobicContact CG-CZ2 3.8Å; Q30-W38 VanDerWaalsContact NE2-NE1 3.2Å; W38-D113 HydrophobicContact CH2-CB 3.86Å; W38-R115 HydrophobicContact CE3-CG 4.44Å; W38-R115 HydrophobicContact CH2-CG 3.63Å; W38-R115 HydrophobicContact CZ3-CB 3.98Å; W38-R115 HydrophobicContact CZ3-CG 3.58Å; W38-L125 HydrophobicContact CB-CB 3.98Å; W38-L125 HydrophobicContact CD2-CD2 4.24Å; W38-L125 HydrophobicContact CG-CB 4.01Å; W38-L125 HydrophobicContact CG-CD2 4.29Å
39T98.3Very high96.1Very high17 Ų1754.3 Ų54.310%0.10431%0.312CS..EExtended strand (participates in β ladder)trans-138.3158.8175.767.50000110.7L28 L29 K42 L131L28-T39 WeakPolarHBondContact CA-O 3.43Å; L29-T39 PolarHBondContact N-O 3.06Å; L29-T39 PolarHBondContact O-N 3.34Å; T39-K42 WeakPolarHBondContact OG1-CE 3.23Å; T39-K42 PolarHBondContact OG1-NZ 2.89Å; T39-L131 HydrophobicContact CG2-CD2 3.94Å
40P98.7Very high96Very high1 Ų158.4 Ų58.41%0.00633%0.334CS..  trans-57.8161.1161-16.329.2000110.7F8 I9 L28 K42 Y93 L131F8-P40 WeakPolarHBondContact O-CB 3.34Å; I9-P40 HydrophobicContact CG1-CG 4.15Å; L28-P40 HydrophobicContact CD2-CG 3.92Å; P40-K42 WeakPolarHBondContact O-CG 3.32Å; P40-K42 PolarHBondContact O-N 2.9Å; P40-Y93 HydrophobicContact CB-CD1 4.38Å; P40-Y93 HydrophobicContact CB-CE1 3.78Å; P40-Y93 HydrophobicContact CG-CE1 4.06Å; P40-L131 HydrophobicContact CG-CD1 4.4Å
41P98.6Very high96Very high0 Ų058.9 Ų58.90%034%0.338CS..SBendtrans-59.7133.5176.222.8-32.5000111.4G7 F8 V10 L29 T59 E62G7-P41 WeakPolarHBondContact CA-O 3.16Å; F8-P41 PolarHBondContact N-O 3.43Å; F8-P41 WeakPolarHBondContact O-CD 3.5Å; V10-P41 HydrophobicContact CG2-CG 3.97Å; L29-P41 HydrophobicContact CD1-CB 3.94Å; P41-T59 HydrophobicContact CB-CG2 4.38Å; P41-T59 HydrophobicContact CG-CG2 3.97Å; P41-E62 WeakPolarHBondContact CA-OE2 3.43Å; P41-E62 HydrophobicContact CB-CB 4.38Å
42K98.3Very high96Very high18 Ų1861.5 Ų61.58%0.07835%0.351CS..EExtended strand (participates in β ladder)trans-175.5134.2-177.650.5118.9-162.1610112.4C6 T39 P40 E62 V91 Y93C6-K42 WeakPolarHBondContact O-CA 3.41Å; C6-K42 WeakPolarHBondContact O-CB 3.36Å; T39-K42 WeakPolarHBondContact OG1-CE 3.23Å; T39-K42 PolarHBondContact OG1-NZ 2.89Å; P40-K42 WeakPolarHBondContact O-CG 3.32Å; P40-K42 PolarHBondContact O-N 2.9Å; K42-E62 PolarHBondContact N-OE2 2.89Å; K42-E62 VanDerWaalsContact O-OE1 3.1Å; K42-V91 HydrophobicContact CB-CG1 4.23Å; K42-V91 HydrophobicContact CD-CG1 4.03Å; K42-V91 HydrophobicContact CD-CG2 4.42Å; K42-V91 HydrophobicContact CG-CG1 4.46Å; K42-Y93 HydrophobicContact CB-CE1 3.94Å; K42-Y93 HydrophobicContact CG-CE1 4.02Å; K42-Y93 VanDerWaalsContact CG-OH 3.31Å; K42-Y93 WeakPolarHBondContact CG-OH 3.4Å
43G97.7Very high96.1Very high6 Ų662.3 Ų62.36%0.06235%0.354CS..EExtended strand (participates in β ladder)trans-141.3-167.417200000112.9A5 C6 E58A5-G43 CarbonylContact C-O 3.01Å; A5-G43 WeakPolarHBondContact CA-O 3.24Å; A5-G43 WeakPolarHBondContact CB-O 3.37Å; C6-G43 PolarHBondContact N-O 3.15Å; C6-G43 PolarHBondContact O-N 2.6Å; G43-E58 WeakPolarHBondContact CA-OE1 3.36Å; G43-E58 WeakPolarHBondContact CA-OE2 3.41Å
44H97.3Very high96.5Very high91 Ų9156.2 Ų56.242%0.42133%0.33SS..EExtended strand (participates in β ladder)trans-82.8147.7-166.1-63.695.1000111.4D46 T54 R57 E58 K89H44-D46 PolarHBondContact O-N 2.93Å; H44-T54 WeakPolarHBondContact O-CG2 3.34Å; H44-R57 PolarHBondContact O-NH2 3.29Å; H44-E58 PolarHBondContact N-OE1 3.31Å; H44-K89 PolarHBondContact NE2-NZ 3.43Å
45V97.4Very high96.9Very high39 Ų3953 Ų5324%0.23630%0.297CS..PPolyproline II helixtrans-72.9124172.9-178.70000109.2R4 C6 T54R4-V45 HydrophobicContact CB-CG2 4.3Å; R4-V45 HydrophobicContact CG-CG2 3.85Å; R4-V45 PolarHBondContact O-N 3.01Å; C6-V45 HydrophobicContact CB-CG2 4.48Å; C6-V45 WeakPolarHBondContact SG-CG2 3.41Å; V45-T54 HydrophobicContact CB-CG2 4.46Å; V45-T54 HydrophobicContact CG2-CG2 4.03Å
46D95.1Very high97.2Very high85 Ų8546.2 Ų46.246%0.45527%0.269SS..PPolyproline II helixtrans-80.1154.8176.7-86.3-10.5000112.2H44 G48 E49H44-D46 PolarHBondContact O-N 2.93Å; D46-G48 PolarHBondContact O-N 2.99Å; D46-E49 HydrophobicContact CB-CB 4.18Å; D46-E49 WeakPolarHBondContact O-CB 3.27Å; D46-E49 PolarHBondContact O-N 3.12Å
47P94.7Very high97.4Very high137 Ų13744.8 Ų44.889%0.8926%0.261SS*.THydrogen-bonded Turntrans-58114.8179.3-24.434.7000112.7
48G94.5Very high97.6Very high89 Ų8942.6 Ų42.692%0.91825%0.251SS*.THydrogen-bonded Turntrans88.70.4178.500000114.8D46D46-G48 PolarHBondContact O-N 2.99Å
49E95.6Very high97.6Very high44 Ų4441.5 Ų41.521%0.20625%0.247CC..  trans-83.6140.8172.6-161.6174.5-131.500110.5D46 T53 T54 R57D46-E49 HydrophobicContact CB-CB 4.18Å; D46-E49 WeakPolarHBondContact O-CB 3.27Å; D46-E49 PolarHBondContact O-N 3.12Å; E49-T53 HydrophobicContact CG-CG2 3.8Å; E49-T54 VanDerWaalsContact CD-OG1 3.26Å; E49-T54 WeakPolarHBondContact CG-OG1 3.42Å; E49-T54 WeakPolarHBondContact OE2-CA 3.26Å; E49-T54 WeakPolarHBondContact OE2-CB 3.47Å; E49-T54 PolarHBondContact OE2-OG1 2.88Å; E49-R57 WeakPolarHBondContact OE1-CD 3.15Å; E49-R57 IonicContact OE1-CZ 2.67Å; E49-R57 IonicContact OE1-NE 3.45Å; E49-R57 PolarHBondContact OE1-NE 3.45Å; E49-R57 IonicContact OE2-CZ 2.91Å; E49-R57 IonicContact OE2-NE 3.15Å; E49-R57 PolarHBondContact OE2-NE 3.41Å; E49-R57 IonicContact OE2-NH2 3.93Å; E49-R57 PolarHBondContact OE2-NH2 2.83Å
50D97.1Very high97.6Very high87 Ų8745 Ų4547%0.46526%0.262SS..  trans-84.1158.3169.974.286.8000111.4L52 T53 T54D50-L52 VanDerWaalsContact C-N 3.34Å; D50-L52 PolarHBondContact O-N 2.79Å; D50-L52 PolarHBondContact OD1-N 2.94Å; D50-L52 VanDerWaalsContact OD1-N 3.15Å; D50-T53 VanDerWaalsContact CG-OG1 3.26Å; D50-T53 PolarHBondContact O-N 3.46Å; D50-T53 PolarHBondContact OD1-N 2.81Å; D50-T53 PolarHBondContact OD1-OG1 2.93Å; D50-T53 VanDerWaalsContact OD2-CB 3.23Å; D50-T53 WeakPolarHBondContact OD2-CB 3.43Å; D50-T53 PolarHBondContact OD2-OG1 2.99Å; D50-T54 PolarHBondContact O-N 2.81Å; D50-T54 PolarHBondContact O-OG1 3.11Å
51D98Very high97.6Very high42 Ų4249.6 Ų49.623%0.22528%0.283CS..Hα-helixtrans-64.7-34.1-168.2-59.6-58.3000114.3R4 C6 A55 L92 W94R4-D51 IonicContact CZ-OD1 3.49Å; R4-D51 IonicContact CZ-OD2 3.59Å; R4-D51 IonicContact NE-OD1 3.56Å; R4-D51 PolarHBondContact NE-OD1 2.91Å; R4-D51 IonicContact NE-OD2 3.54Å; R4-D51 IonicContact NH2-OD1 2.72Å; R4-D51 PolarHBondContact NH2-OD1 3.06Å; R4-D51 IonicContact NH2-OD2 2.81Å; R4-D51 PolarHBondContact NH2-OD2 3.47Å; C6-D51 VanDerWaalsContact CB-O 3.23Å; C6-D51 WeakPolarHBondContact CB-O 3.49Å; C6-D51 VanDerWaalsContact SG-CB 3.55Å; C6-D51 PolarHBondContact SG-OD1 3.33Å; D51-A55 PolarHBondContact O-N 3.35Å; D51-L92 HydrophobicContact CB-CD1 4.21Å; D51-W94 HydrophobicContact CB-CH2 3.44Å; D51-W94 VanDerWaalsContact CB-CH2 3.44Å; D51-W94 HydrophobicContact CB-CZ2 4.29Å; D51-W94 HydrophobicContact CB-CZ3 4.15Å
52L97.8Very high97.6Very high63 Ų6349.8 Ų49.833%0.3328%0.284SS..Hα-helixtrans-75.8-39180-175.765.3000110.5F8 D50 T54 A55 L56 W94F8-L52 HydrophobicContact CE1-CD1 4.11Å; F8-L52 HydrophobicContact CZ-CD1 3.63Å; D50-L52 VanDerWaalsContact C-N 3.34Å; D50-L52 PolarHBondContact O-N 2.79Å; D50-L52 PolarHBondContact OD1-N 2.94Å; D50-L52 VanDerWaalsContact OD1-N 3.15Å; L52-T54 VanDerWaalsContact C-N 3.32Å; L52-T54 PolarHBondContact O-N 3.49Å; L52-A55 PolarHBondContact O-N 3.38Å; L52-L56 PolarHBondContact O-N 3.34Å; L52-W94 HydrophobicContact CD1-CD2 3.77Å; L52-W94 HydrophobicContact CD1-CE3 4.32Å; L52-W94 HydrophobicContact CD1-CG 3.84Å
53T98.3Very high97.6Very high63 Ų6348.9 Ų48.939%0.38728%0.28SS..Hα-helixtrans-59.5-43.5171.2-62.70000111E49 D50 A55 L56 R57E49-T53 HydrophobicContact CG-CG2 3.8Å; D50-T53 VanDerWaalsContact CG-OG1 3.26Å; D50-T53 PolarHBondContact O-N 3.46Å; D50-T53 PolarHBondContact OD1-N 2.81Å; D50-T53 PolarHBondContact OD1-OG1 2.93Å; D50-T53 VanDerWaalsContact OD2-CB 3.23Å; D50-T53 WeakPolarHBondContact OD2-CB 3.43Å; D50-T53 PolarHBondContact OD2-OG1 2.99Å; T53-A55 PolarHBondContact O-N 2.69Å; T53-L56 PolarHBondContact O-N 3.47Å; T53-R57 WeakPolarHBondContact O-CB 3.37Å; T53-R57 PolarHBondContact O-N 3.04Å
54T98.5Very high97.6Very high0 Ų049.9 Ų49.90%029%0.29CS..Hα-helixtrans-57.6-48.3172.4-60.20000111.4C6 H44 V45 E49 D50 L52 L56 R57 E58C6-T54 HydrophobicContact CB-CG2 3.74Å; H44-T54 WeakPolarHBondContact O-CG2 3.34Å; V45-T54 HydrophobicContact CB-CG2 4.46Å; V45-T54 HydrophobicContact CG2-CG2 4.03Å; E49-T54 VanDerWaalsContact CD-OG1 3.26Å; E49-T54 WeakPolarHBondContact CG-OG1 3.42Å; E49-T54 WeakPolarHBondContact OE2-CA 3.26Å; E49-T54 WeakPolarHBondContact OE2-CB 3.47Å; E49-T54 PolarHBondContact OE2-OG1 2.88Å; D50-T54 PolarHBondContact O-N 2.81Å; D50-T54 PolarHBondContact O-OG1 3.11Å; L52-T54 VanDerWaalsContact C-N 3.32Å; L52-T54 PolarHBondContact O-N 3.49Å; T54-L56 VanDerWaalsContact C-N 3.3Å; T54-L56 PolarHBondContact O-N 3.32Å; T54-R57 PolarHBondContact O-N 3.21Å; T54-E58 HydrophobicContact CG2-CG 3.99Å; T54-E58 WeakPolarHBondContact O-CB 3.13Å; T54-E58 WeakPolarHBondContact O-CG 3.19Å; T54-E58 PolarHBondContact O-N 2.94Å
55A98.7Very high97.7Very high0 Ų045.5 Ų45.50%027%0.27CS..Hα-helixtrans-59.7-40-179.600000112.7C6 F8 D51 L52 T53 T59 W94C6-A55 HydrophobicContact CB-CB 4.15Å; F8-A55 HydrophobicContact CD2-CB 3.85Å; F8-A55 WeakPolarHBondContact CD2-O 3.19Å; F8-A55 HydrophobicContact CE2-CB 3.63Å; F8-A55 HydrophobicContact CZ-CB 4.16Å; D51-A55 PolarHBondContact O-N 3.35Å; L52-A55 PolarHBondContact O-N 3.38Å; T53-A55 PolarHBondContact O-N 2.69Å; A55-T59 VanDerWaalsContact O-CB 3.27Å; A55-T59 WeakPolarHBondContact O-CB 3.18Å; A55-T59 PolarHBondContact O-N 2.87Å; A55-T59 VanDerWaalsContact O-N 3.07Å; A55-T59 PolarHBondContact O-OG1 3.48Å; A55-W94 HydrophobicContact CB-CE3 3.86Å; A55-W94 HydrophobicContact CB-CZ3 4.18Å
56L98.6Very high97.8Very high32 Ų3249.5 Ų49.517%0.16828%0.281CS..Hα-helixtrans-66.6-50177.3-76.2168.7000111.3F8 L52 T53 T54 E58 T59 Q60 E67 L70F8-L56 HydrophobicContact CE2-CB 4.3Å; F8-L56 HydrophobicContact CE2-CD2 3.58Å; F8-L56 HydrophobicContact CE2-CG 3.7Å; F8-L56 HydrophobicContact CZ-CD2 3.9Å; F8-L56 HydrophobicContact CZ-CG 4.04Å; L52-L56 PolarHBondContact O-N 3.34Å; T53-L56 PolarHBondContact O-N 3.47Å; T54-L56 VanDerWaalsContact C-N 3.3Å; T54-L56 PolarHBondContact O-N 3.32Å; L56-E58 PolarHBondContact O-N 3.26Å; L56-T59 PolarHBondContact O-N 3.04Å; L56-Q60 PolarHBondContact O-N 3.31Å; L56-E67 HydrophobicContact CD1-CG 4.4Å; L56-E67 HydrophobicContact CD2-CB 4.12Å; L56-E67 HydrophobicContact CD2-CG 4.11Å; L56-L70 HydrophobicContact CD2-CD1 4.39Å
57R98.6Very high97.9Very high43 Ų4351.9 Ų51.916%0.16229%0.289CS..Hα-helixtrans-57.9-50.9178.7179-17757.367.83.2111H44 E49 T53 T54 T59 Q60 E61H44-R57 PolarHBondContact O-NH2 3.29Å; E49-R57 WeakPolarHBondContact OE1-CD 3.15Å; E49-R57 IonicContact OE1-CZ 2.67Å; E49-R57 IonicContact OE1-NE 3.45Å; E49-R57 PolarHBondContact OE1-NE 3.45Å; E49-R57 IonicContact OE2-CZ 2.91Å; E49-R57 IonicContact OE2-NE 3.15Å; E49-R57 PolarHBondContact OE2-NE 3.41Å; E49-R57 IonicContact OE2-NH2 3.93Å; E49-R57 PolarHBondContact OE2-NH2 2.83Å; T53-R57 WeakPolarHBondContact O-CB 3.37Å; T53-R57 PolarHBondContact O-N 3.04Å; T54-R57 PolarHBondContact O-N 3.21Å; R57-T59 VanDerWaalsContact C-N 3.31Å; R57-T59 PolarHBondContact O-N 3.06Å; R57-Q60 WeakPolarHBondContact O-CB 3.39Å; R57-Q60 PolarHBondContact O-N 3.47Å; R57-Q60 VanDerWaalsContact O-N 3.14Å; R57-E61 VanDerWaalsContact CD-OE1 3.31Å; R57-E61 WeakPolarHBondContact CD-OE1 3.42Å; R57-E61 HydrophobicContact CG-CG 4.37Å; R57-E61 WeakPolarHBondContact CG-OE1 3.45Å; R57-E61 IonicContact CZ-OE1 3.03Å; R57-E61 IonicContact NH1-OE1 3.35Å; R57-E61 PolarHBondContact NH1-OE1 2.62Å; R57-E61 IonicContact NH1-OE2 3.03Å; R57-E61 PolarHBondContact NH1-OE2 3.45Å; R57-E61 WeakPolarHBondContact O-CG 3.33Å; R57-E61 PolarHBondContact O-N 3.21Å
58E98.6Very high98.1Very high14 Ų1451 Ų517%0.06527%0.273CS..Hα-helixtrans-64.3-36.6-178.5-68-70.117900112G43 H44 T54 L56 Q60 E61 E62G43-E58 WeakPolarHBondContact CA-OE1 3.36Å; G43-E58 WeakPolarHBondContact CA-OE2 3.41Å; H44-E58 PolarHBondContact N-OE1 3.31Å; T54-E58 HydrophobicContact CG2-CG 3.99Å; T54-E58 WeakPolarHBondContact O-CB 3.13Å; T54-E58 WeakPolarHBondContact O-CG 3.19Å; T54-E58 PolarHBondContact O-N 2.94Å; L56-E58 PolarHBondContact O-N 3.26Å; E58-Q60 VanDerWaalsContact C-N 3.34Å; E58-Q60 PolarHBondContact O-N 2.9Å; E58-E61 PolarHBondContact O-N 2.92Å; E58-E62 VanDerWaalsContact O-CB 3.31Å; E58-E62 WeakPolarHBondContact O-CB 3.48Å; E58-E62 WeakPolarHBondContact O-CG 3.41Å; E58-E62 PolarHBondContact O-N 3.49Å
59T98.8Very high98.2Very high0 Ų048.5 Ų48.50%024%0.238CC..Hα-helixtrans-67.5-36.3175.1-61.90000112.2F8 V10 P41 A55 L56 R57 A63 G64 L65 L70F8-T59 WeakPolarHBondContact CD2-OG1 3.44Å; V10-T59 HydrophobicContact CG2-CG2 4Å; P41-T59 HydrophobicContact CB-CG2 4.38Å; P41-T59 HydrophobicContact CG-CG2 3.97Å; A55-T59 VanDerWaalsContact O-CB 3.27Å; A55-T59 WeakPolarHBondContact O-CB 3.18Å; A55-T59 PolarHBondContact O-N 2.87Å; A55-T59 VanDerWaalsContact O-N 3.07Å; A55-T59 PolarHBondContact O-OG1 3.48Å; L56-T59 PolarHBondContact O-N 3.04Å; R57-T59 VanDerWaalsContact C-N 3.31Å; R57-T59 PolarHBondContact O-N 3.06Å; T59-A63 WeakPolarHBondContact O-CB 3.24Å; T59-A63 PolarHBondContact O-N 2.94Å; T59-A63 VanDerWaalsContact O-N 3.09Å; T59-G64 PolarHBondContact O-N 3.01Å; T59-L65 CarbonylContact C-O 3.55Å; T59-L65 HydrophobicContact CG2-CB 3.99Å; T59-L70 HydrophobicContact CG2-CD1 3.95Å
60Q98.7Very high98.4Very high92 Ų9246.7 Ų46.743%0.4323%0.229SC..Hα-helixtrans-66.7-45171.3179.2-177-100111.6L56 R57 E58 G64 L65 R66L56-Q60 PolarHBondContact O-N 3.31Å; R57-Q60 WeakPolarHBondContact O-CB 3.39Å; R57-Q60 PolarHBondContact O-N 3.47Å; R57-Q60 VanDerWaalsContact O-N 3.14Å; E58-Q60 VanDerWaalsContact C-N 3.34Å; E58-Q60 PolarHBondContact O-N 2.9Å; Q60-G64 WeakPolarHBondContact O-CA 3.45Å; Q60-G64 PolarHBondContact O-N 3.34Å; Q60-L65 VanDerWaalsContact CA-O 3.24Å; Q60-L65 WeakPolarHBondContact CA-O 3.47Å; Q60-L65 PolarHBondContact N-O 3.26Å; Q60-R66 HydrophobicContact CG-CG 4.12Å
61E98.6Very high98.4Very high97 Ų9747.5 Ų47.545%0.45323%0.23SC..Hα-helixtrans-66.2-48.9-178-73.6179.3-157.500111.7R57 E58 S108R57-E61 VanDerWaalsContact CD-OE1 3.31Å; R57-E61 WeakPolarHBondContact CD-OE1 3.42Å; R57-E61 HydrophobicContact CG-CG 4.37Å; R57-E61 WeakPolarHBondContact CG-OE1 3.45Å; R57-E61 IonicContact CZ-OE1 3.03Å; R57-E61 IonicContact NH1-OE1 3.35Å; R57-E61 PolarHBondContact NH1-OE1 2.62Å; R57-E61 IonicContact NH1-OE2 3.03Å; R57-E61 PolarHBondContact NH1-OE2 3.45Å; R57-E61 WeakPolarHBondContact O-CG 3.33Å; R57-E61 PolarHBondContact O-N 3.21Å; E58-E61 PolarHBondContact O-N 2.92Å; E61-S108 WeakPolarHBondContact O-CB 3.38Å
62E98.6Very high98.4Very high3 Ų348.1 Ų48.11%0.01424%0.235CC..Hα-helixtrans-82.7-29.4-172.3-63.8-175155.400113.8L29 P41 K42 E58 L107 H111L29-E62 HydrophobicContact CD1-CB 3.64Å; P41-E62 WeakPolarHBondContact CA-OE2 3.43Å; P41-E62 HydrophobicContact CB-CB 4.38Å; K42-E62 PolarHBondContact N-OE2 2.89Å; K42-E62 VanDerWaalsContact O-OE1 3.1Å; E58-E62 VanDerWaalsContact O-CB 3.31Å; E58-E62 WeakPolarHBondContact O-CB 3.48Å; E58-E62 WeakPolarHBondContact O-CG 3.41Å; E58-E62 PolarHBondContact O-N 3.49Å; E62-L107 WeakPolarHBondContact O-CA 3.39Å; E62-H111 IonicContact OE1-CE1 3.55Å; E62-H111 PolarHBondContact OE1-CE1 2.99Å; E62-H111 IonicContact OE2-CE1 2.8Å
63A98.7Very high98.4Very high0 Ų046.3 Ų46.30%023%0.227CC..Hα-helixtrans-124.2-5-175.100000114.8L27 L29 T59 L65 V105 T106L27-A63 HydrophobicContact CD2-CB 4Å; L29-A63 HydrophobicContact CD1-CB 4.24Å; L29-A63 HydrophobicContact CD2-CB 4.4Å; T59-A63 WeakPolarHBondContact O-CB 3.24Å; T59-A63 PolarHBondContact O-N 2.94Å; T59-A63 VanDerWaalsContact O-N 3.09Å; A63-L65 HydrophobicContact CB-CD1 4.23Å; A63-L65 HydrophobicContact CB-CG 4.1Å; A63-L65 PolarHBondContact O-N 3.2Å; A63-V105 HydrophobicContact CB-CG1 4.11Å; A63-V105 WeakPolarHBondContact O-CA 3.39Å; A63-T106 CarbonylContact C-O 3.57Å; A63-T106 WeakPolarHBondContact CA-O 3.28Å; A63-T106 PolarHBondContact O-N 2.76Å
64G98.5Very high98.2Very high26 Ų2650.1 Ų50.127%0.26825%0.245SC..  trans72.48.7-177.200000114.2T59 Q60 T106T59-G64 PolarHBondContact O-N 3.01Å; Q60-G64 WeakPolarHBondContact O-CA 3.45Å; Q60-G64 PolarHBondContact O-N 3.34Å; G64-T106 PolarHBondContact N-O 3.14Å
65L98.7Very high98Very high0 Ų053.8 Ų53.80%028%0.283CS..  trans-92.7112.9-175.9-61.4179.2000110.3V10 L27 T59 Q60 A63 L70 L98 M103V10-L65 HydrophobicContact CG1-CD1 4.04Å; L27-L65 HydrophobicContact CD2-CD1 3.79Å; T59-L65 CarbonylContact C-O 3.55Å; T59-L65 HydrophobicContact CG2-CB 3.99Å; Q60-L65 VanDerWaalsContact CA-O 3.24Å; Q60-L65 WeakPolarHBondContact CA-O 3.47Å; Q60-L65 PolarHBondContact N-O 3.26Å; A63-L65 HydrophobicContact CB-CD1 4.23Å; A63-L65 HydrophobicContact CB-CG 4.1Å; A63-L65 PolarHBondContact O-N 3.2Å; L65-L70 HydrophobicContact CB-CD2 4.49Å; L65-L98 HydrophobicContact CD1-CD1 4.15Å; L65-L98 HydrophobicContact CD2-CD1 3.87Å; L65-M103 HydrophobicContact CD2-CB 4.38Å; L65-M103 HydrophobicContact CD2-CG 3.61Å
66R98.4Very high98Very high122 Ų12254.6 Ų54.646%0.4629%0.286SS..  trans-86.1165.2-179.9-60.7178.3-179-171.5-1.9111.6Q60 E68 H69Q60-R66 HydrophobicContact CG-CG 4.12Å; R66-E68 HydrophobicContact CB-CG 4.19Å; R66-E68 WeakPolarHBondContact CB-OE2 3.45Å; R66-E68 WeakPolarHBondContact CD-OE1 3.29Å; R66-E68 IonicContact NH1-OE1 3.63Å; R66-E68 PolarHBondContact O-N 3.07Å; R66-H69 PolarHBondContact N-ND1 3.03Å; R66-H69 WeakPolarHBondContact O-CB 3.5Å; R66-H69 PolarHBondContact O-N 2.95Å
67E98Very high97.9Very high136 Ų13657.4 Ų57.464%0.63630%0.301SS*.G310 helixtrans-51-41.7174.9-171.8-178.2175.500112.2L56 H69 L70L56-E67 HydrophobicContact CD1-CG 4.4Å; L56-E67 HydrophobicContact CD2-CB 4.12Å; L56-E67 HydrophobicContact CD2-CG 4.11Å; E67-H69 PolarHBondContact O-N 2.77Å; E67-H69 VanDerWaalsContact O-N 3.12Å; E67-L70 PolarHBondContact O-N 2.84Å; E67-L70 VanDerWaalsContact O-O 3.11Å
68E98.1Very high97.9Very high117 Ų11758.5 Ų58.555%0.54731%0.308SS..G310 helixtrans-63.1-19.9178.467.4-113.6-141.900114.2R66 R99R66-E68 HydrophobicContact CB-CG 4.19Å; R66-E68 WeakPolarHBondContact CB-OE2 3.45Å; R66-E68 WeakPolarHBondContact CD-OE1 3.29Å; R66-E68 IonicContact NH1-OE1 3.63Å; R66-E68 PolarHBondContact O-N 3.07Å; E68-R99 VanDerWaalsContact O-CD 3.26Å; E68-R99 WeakPolarHBondContact O-CD 3.42Å; E68-R99 PolarHBondContact O-NE 2.63Å
69H98.4Very high97.9Very high38 Ų3863.2 Ų63.218%0.17633%0.33CS..G310 helixtrans-87.5-13.6177.2-53.8155000112.5R66 E67 L98 R99 M103R66-H69 PolarHBondContact N-ND1 3.03Å; R66-H69 WeakPolarHBondContact O-CB 3.5Å; R66-H69 PolarHBondContact O-N 2.95Å; E67-H69 PolarHBondContact O-N 2.77Å; E67-H69 VanDerWaalsContact O-N 3.12Å; H69-L98 HydrophobicContact CB-CD1 4.22Å; H69-R99 WeakPolarHBondContact O-CG 3.33Å; H69-R99 PolarHBondContact O-N 2.97Å; H69-M103 HydrophobicContact CB-CG 4.47Å
70L98.4Very high97.7Very high6 Ų664 Ų643%0.03133%0.334CS..EExtended strand (participates in β ladder)trans-111.7146.4-169.8-60.6174.2000111V10 L56 T59 L65 E67 A96 E97 L98 R99V10-L70 HydrophobicContact CG1-CD2 3.95Å; V10-L70 HydrophobicContact CG2-CD2 4.39Å; L56-L70 HydrophobicContact CD2-CD1 4.39Å; T59-L70 HydrophobicContact CG2-CD1 3.95Å; L65-L70 HydrophobicContact CB-CD2 4.49Å; E67-L70 PolarHBondContact O-N 2.84Å; E67-L70 VanDerWaalsContact O-O 3.11Å; L70-A96 HydrophobicContact CB-CB 4.33Å; L70-A96 HydrophobicContact CD2-CB 4.25Å; L70-E97 CarbonylContact C-O 3.56Å; L70-E97 WeakPolarHBondContact CA-O 3.36Å; L70-L98 HydrophobicContact CD2-CD1 4.23Å; L70-R99 PolarHBondContact O-NE 2.95Å; L70-R99 PolarHBondContact O-NH2 2.97Å
71Q98.1Very high97.5Very high103 Ų10363 Ų6348%0.48134%0.337SS..EExtended strand (participates in β ladder)trans-121.3104.6166.2179.8163.716.700107.8V73 A96 E97 R99Q71-V73 PolarHBondContact O-N 2.92Å; Q71-A96 CarbonylContact O-C 3.55Å; Q71-A96 WeakPolarHBondContact O-CA 3.37Å; Q71-E97 HydrophobicContact CB-CB 4.45Å; Q71-E97 PolarHBondContact N-O 2.88Å; Q71-E97 PolarHBondContact O-N 2.85Å; Q71-R99 HydrophobicContact CB-CG 4.33Å
72V97.9Very high97.1Very high55 Ų5562 Ų6233%0.33333%0.329SS..EExtended strand (participates in β ladder)trans-64.1132.4176.9-176.80000108.9F8F8-V72 HydrophobicContact CE1-CG1 4.24Å; F8-V72 HydrophobicContact CE1-CG2 3.8Å; F8-V72 HydrophobicContact CZ-CG2 3.91Å
73V96.9Very high96.8Very high26 Ų2668.5 Ų68.516%0.15836%0.359CS..EExtended strand (participates in β ladder)trans-89.9121.6178179.40000108.7F11 Q71 L95 L142F11-V73 HydrophobicContact CE1-CG2 3.86Å; F11-V73 HydrophobicContact CZ-CG2 4.2Å; Q71-V73 PolarHBondContact O-N 2.92Å; V73-L95 HydrophobicContact CB-CB 4.19Å; V73-L95 HydrophobicContact CB-CD2 4.26Å; V73-L95 HydrophobicContact CB-CG 4.21Å; V73-L95 HydrophobicContact CG1-CD2 4.31Å; V73-L95 HydrophobicContact CG2-CD2 4.41Å; V73-L95 HydrophobicContact CG2-CG 4.18Å; V73-L95 PolarHBondContact N-O 3.19Å; V73-L142 HydrophobicContact CG2-CD2 4.5Å
74D93.8Very high96.2Very high143 Ų14371 Ų7177%0.76537%0.374SS*.EExtended strand (participates in β ladder)trans-66.3150.9178.7-69-37.9000112.1F76 H141D74-F76 VanDerWaalsContact C-N 3.26Å; D74-F76 PolarHBondContact O-N 2.86Å; D74-H141 PolarHBondContact O-NE2 3.19Å; D74-H141 VanDerWaalsContact O-NE2 3.14Å
75G95.3Very high95.6Very high77 Ų7781.4 Ų81.479%0.79441%0.406SS*.EExtended strand (participates in β ladder)trans76.94.5172.700000115.5H141G75-H141 PolarHBondContact O-CE1 3.39Å
76F97.6Very high95.2Very high16 Ų1684 Ų847%0.0743%0.432CS..EExtended strand (participates in β ladder)trans-113.5120.3173.6-171.1-86.6000112I9 D74 Q78 L95 A137 A138 H141I9-F76 HydrophobicContact CD1-CE1 3.86Å; I9-F76 HydrophobicContact CD1-CZ 4.16Å; D74-F76 VanDerWaalsContact C-N 3.26Å; D74-F76 PolarHBondContact O-N 2.86Å; F76-Q78 HydrophobicContact CE1-CB 4.05Å; F76-Q78 HydrophobicContact CZ-CB 4Å; F76-L95 HydrophobicContact CB-CB 3.95Å; F76-L95 HydrophobicContact CB-CD2 4.3Å; F76-L95 HydrophobicContact CD1-CB 3.46Å; F76-L95 VanDerWaalsContact CD1-CB 3.46Å; F76-L95 HydrophobicContact CD1-CD2 4.39Å; F76-L95 HydrophobicContact CD1-CG 4.49Å; F76-L95 HydrophobicContact CD2-CD2 4.41Å; F76-L95 HydrophobicContact CE1-CB 4.16Å; F76-L95 HydrophobicContact CG-CB 3.82Å; F76-L95 HydrophobicContact CG-CD2 4.09Å; F76-A137 HydrophobicContact CE2-CB 4.21Å; F76-A137 HydrophobicContact CZ-CB 4.46Å; F76-A138 HydrophobicContact CE1-CB 4.36Å; F76-A138 VanDerWaalsContact CE2-CA 3.44Å; F76-A138 HydrophobicContact CE2-CB 4.09Å; F76-A138 HydrophobicContact CZ-CB 3.74Å; F76-H141 HydrophobicContact CD2-CB 3.68Å; F76-H141 AromaticContact CD2-CG 3.75Å; F76-H141 HydrophobicContact CE2-CB 4.23Å
77L97.9Very high94.8Very high91 Ų9185.7 Ų85.748%0.47644%0.439SS..EExtended strand (participates in β ladder)trans-148.3121.8168.4176.158.8000108.5L92 Y93 W94L77-L92 HydrophobicContact CD1-CB 4.15Å; L77-L92 HydrophobicContact CD1-CD2 4.42Å; L77-Y93 WeakPolarHBondContact CA-O 3.48Å; L77-W94 HydrophobicContact CD1-CD2 3.84Å; L77-W94 HydrophobicContact CD1-CE3 4.19Å; L77-W94 HydrophobicContact CD1-CG 4.32Å; L77-W94 HydrophobicContact CD1-CH2 3.98Å; L77-W94 HydrophobicContact CD1-CZ2 3.69Å; L77-W94 HydrophobicContact CD1-CZ3 4.25Å; L77-W94 HydrophobicContact CD2-CZ2 4.27Å
78Q98Very high94.5Very high67 Ų6783.1 Ų83.131%0.31343%0.434SS..EExtended strand (participates in β ladder)trans-114.7127.6177.5-171.361.452.100110.6F76 Y93 T134F76-Q78 HydrophobicContact CE1-CB 4.05Å; F76-Q78 HydrophobicContact CZ-CB 4Å; Q78-Y93 PolarHBondContact N-O 3.06Å; Q78-Y93 PolarHBondContact O-N 2.79Å; Q78-T134 HydrophobicContact CB-CG2 4.1Å; Q78-T134 HydrophobicContact CG-CG2 3.78Å
79E97.7Very high94.3Very high113 Ų11378.6 Ų78.653%0.52841%0.412SS..EExtended strand (participates in β ladder)trans-93.7131.5169.8-172.6177.8121.200110.2C81 T90 L92E79-C81 PolarHBondContact OE1-SG 2.86Å; E79-T90 HydrophobicContact CG-CG2 3.63Å; E79-L92 HydrophobicContact CB-CD2 3.8Å; E79-L92 HydrophobicContact CG-CD2 3.83Å
80L95.5Very high94.3Very high15 Ų1578.2 Ų78.28%0.07941%0.413CS..EExtended strand (participates in β ladder)trans-116.5121.9174.1-151.168000110.2Y82 T90 V91 D130 L131 T134L80-Y82 HydrophobicContact CD2-CD1 4.11Å; L80-Y82 HydrophobicContact CD2-CE1 3.97Å; L80-Y82 HydrophobicContact CG-CD1 4.14Å; L80-Y82 HydrophobicContact CG-CE1 4.35Å; L80-T90 CarbonylContact O-C 3.51Å; L80-T90 VanDerWaalsContact O-CA 3.31Å; L80-T90 WeakPolarHBondContact O-CA 3.24Å; L80-V91 HydrophobicContact CB-CB 4.24Å; L80-V91 PolarHBondContact N-O 2.8Å; L80-V91 PolarHBondContact O-N 3.37Å; L80-D130 HydrophobicContact CD1-CB 3.49Å; L80-D130 VanDerWaalsContact CD1-CB 3.49Å; L80-D130 WeakPolarHBondContact CD1-O 3.43Å; L80-D130 HydrophobicContact CD2-CB 4.46Å; L80-D130 HydrophobicContact CG-CB 4.11Å; L80-L131 HydrophobicContact CD2-CB 4.3Å; L80-T134 WeakPolarHBondContact CD1-OG1 3.41Å
81C94.1Very high94.3Very high72 Ų7278 Ų7849%0.48641%0.411SS..EExtended strand (participates in β ladder)trans-119.7119.8179.4-81.90000110.6E79 K89 T90E79-C81 PolarHBondContact OE1-SG 2.86Å; C81-K89 WeakPolarHBondContact CA-O 3.4Å; C81-T90 PolarHBondContact SG-OG1 2.94Å; C81-T90 VanDerWaalsContact SG-OG1 3.36Å
82Y91Very high94.3Very high76 Ų7673.6 Ų73.630%0.29839%0.391SS..EExtended strand (participates in β ladder)trans-148.7167.4177.657.4-88.3000111.2L80 V84 K89 V91L80-Y82 HydrophobicContact CD2-CD1 4.11Å; L80-Y82 HydrophobicContact CD2-CE1 3.97Å; L80-Y82 HydrophobicContact CG-CD1 4.14Å; L80-Y82 HydrophobicContact CG-CE1 4.35Å; Y82-V84 HydrophobicContact CD2-CG2 3.75Å; Y82-V84 HydrophobicContact CE2-CG2 3.43Å; Y82-V84 VanDerWaalsContact CE2-CG2 3.43Å; Y82-K89 HydrophobicContact CE2-CB 4.26Å; Y82-K89 HydrophobicContact CE2-CD 4.09Å; Y82-K89 HydrophobicContact CE2-CG 4.34Å; Y82-K89 PolarHBondContact N-O 3.38Å; Y82-K89 PolarHBondContact O-N 3.33Å; Y82-K89 VanDerWaalsContact O-O 3.11Å; Y82-V91 HydrophobicContact CE1-CG2 3.73Å; Y82-V91 WeakPolarHBondContact OH-CG2 3.38Å
83E90.8Very high94.3Very high139 Ų13971.1 Ų71.165%0.6538%0.376SS*.EExtended strand (participates in β ladder)trans-96.4133.9-179.8-161.9-17399.100111.8G86 R87E83-G86 VanDerWaalsContact CD-CA 3.45Å; E83-G86 WeakPolarHBondContact OE1-CA 3.31Å; E83-G86 PolarHBondContact OE1-N 3.19Å; E83-G86 VanDerWaalsContact OE1-N 3.09Å; E83-R87 WeakPolarHBondContact CA-O 3.1Å
84V86.3Confident94.4Very high52 Ų5271.7 Ų71.732%0.31538%0.375SS..EExtended strand (participates in β ladder)trans-120.4110.5170.2-177.80000108.6Y82 G86 R87 K89Y82-V84 HydrophobicContact CD2-CG2 3.75Å; Y82-V84 HydrophobicContact CE2-CG2 3.43Å; Y82-V84 VanDerWaalsContact CE2-CG2 3.43Å; V84-G86 PolarHBondContact O-N 2.82Å; V84-R87 PolarHBondContact N-O 2.97Å; V84-R87 PolarHBondContact O-N 2.79Å; V84-R87 VanDerWaalsContact O-N 3.13Å; V84-K89 HydrophobicContact CG2-CB 4.02Å; V84-K89 HydrophobicContact CG2-CD 3.97Å
85R86.9Confident94.6Very high245 Ų24564.9 Ų64.993%0.92534%0.339SS*.THydrogen-bonded Turntrans53.649177.6-56.4178179178.80112.9R87R85-R87 VanDerWaalsContact C-N 3.27Å; R85-R87 PolarHBondContact O-N 2.88Å
86G89.2Confident94.8Very high54 Ų5461.2 Ų61.256%0.55730%0.301SS*.THydrogen-bonded Turntrans78.95.8179.600000114.7E83 V84E83-G86 VanDerWaalsContact CD-CA 3.45Å; E83-G86 WeakPolarHBondContact OE1-CA 3.31Å; E83-G86 PolarHBondContact OE1-N 3.19Å; E83-G86 VanDerWaalsContact OE1-N 3.09Å; V84-G86 PolarHBondContact O-N 2.82Å
87R89.9Confident94.8Very high159 Ų15962.7 Ų62.760%0.631%0.308SS*.EExtended strand (participates in β ladder)trans-122.1132.2-179.2-62.1-175.5-179.3-176.70.7110.9E83 V84 R85 K89E83-R87 WeakPolarHBondContact CA-O 3.1Å; V84-R87 PolarHBondContact N-O 2.97Å; V84-R87 PolarHBondContact O-N 2.79Å; V84-R87 VanDerWaalsContact O-N 3.13Å; R85-R87 VanDerWaalsContact C-N 3.27Å; R85-R87 PolarHBondContact O-N 2.88Å; R87-K89 PolarHBondContact O-N 2.97Å
88P93.1Very high94.8Very high81 Ų8158.5 Ų58.553%0.52629%0.286SS..EExtended strand (participates in β ladder)trans-64.7134.6173.927.5-33.6000110.1A2 L3A2-P88 HydrophobicContact CB-CG 4.34Å; L3-P88 PolarHBondContact N-O 3.25Å
89K94.2Very high94.7Very high23 Ų2362.4 Ų62.410%0.130%0.298CS..EExtended strand (participates in β ladder)trans-122.1131.5172.4-179.7164.5179.6159.50109.1L3 H44 C81 Y82 V84 R87 V91L3-K89 HydrophobicContact CB-CB 4.18Å; L3-K89 HydrophobicContact CB-CD 4.41Å; L3-K89 HydrophobicContact CB-CG 4.08Å; L3-K89 CarbonylContact O-C 3.57Å; L3-K89 VanDerWaalsContact O-CA 3.28Å; L3-K89 WeakPolarHBondContact O-CA 3.36Å; H44-K89 PolarHBondContact NE2-NZ 3.43Å; C81-K89 WeakPolarHBondContact CA-O 3.4Å; Y82-K89 HydrophobicContact CE2-CB 4.26Å; Y82-K89 HydrophobicContact CE2-CD 4.09Å; Y82-K89 HydrophobicContact CE2-CG 4.34Å; Y82-K89 PolarHBondContact N-O 3.38Å; Y82-K89 PolarHBondContact O-N 3.33Å; Y82-K89 VanDerWaalsContact O-O 3.11Å; V84-K89 HydrophobicContact CG2-CB 4.02Å; V84-K89 HydrophobicContact CG2-CD 3.97Å; R87-K89 PolarHBondContact O-N 2.97Å; K89-V91 HydrophobicContact CG-CG2 4.41Å
90T96.9Very high94.6Very high30 Ų3060.5 Ų60.518%0.18429%0.292CS..EExtended strand (participates in β ladder)trans-111.2134.3173.9-57.80000108.9L3 R4 A5 E79 L80 C81L3-T90 PolarHBondContact O-N 2.68Å; R4-T90 WeakPolarHBondContact CA-O 3.5Å; A5-T90 PolarHBondContact N-O 3.41Å; E79-T90 HydrophobicContact CG-CG2 3.63Å; L80-T90 CarbonylContact O-C 3.51Å; L80-T90 VanDerWaalsContact O-CA 3.31Å; L80-T90 WeakPolarHBondContact O-CA 3.24Å; C81-T90 PolarHBondContact SG-OG1 2.94Å; C81-T90 VanDerWaalsContact SG-OG1 3.36Å
91V98.1Very high94.6Very high0 Ų061.9 Ų61.90%030%0.301CS..EExtended strand (participates in β ladder)trans-123.5126.2172.3-168.50000109.1A5 K42 L80 Y82 K89 Y93A5-V91 HydrophobicContact CB-CG1 4.37Å; A5-V91 HydrophobicContact CB-CG2 4.23Å; A5-V91 CarbonylContact O-C 3.46Å; A5-V91 VanDerWaalsContact O-CA 3.25Å; A5-V91 WeakPolarHBondContact O-CA 3.42Å; K42-V91 HydrophobicContact CB-CG1 4.23Å; K42-V91 HydrophobicContact CD-CG1 4.03Å; K42-V91 HydrophobicContact CD-CG2 4.42Å; K42-V91 HydrophobicContact CG-CG1 4.46Å; L80-V91 HydrophobicContact CB-CB 4.24Å; L80-V91 PolarHBondContact N-O 2.8Å; L80-V91 PolarHBondContact O-N 3.37Å; Y82-V91 HydrophobicContact CE1-CG2 3.73Å; Y82-V91 WeakPolarHBondContact OH-CG2 3.38Å; K89-V91 HydrophobicContact CG-CG2 4.41Å; V91-Y93 HydrophobicContact CB-CE2 4.18Å; V91-Y93 HydrophobicContact CG1-CD2 4Å; V91-Y93 HydrophobicContact CG1-CE1 4.2Å; V91-Y93 HydrophobicContact CG1-CE2 3.56Å
92L98.5Very high94.6Very high11 Ų1167.1 Ų67.16%0.05832%0.316CS..EExtended strand (participates in β ladder)trans-97.1129169.4-65.2-178.8000109.9R4 A5 C6 G7 D51 L77 E79 W94R4-L92 VanDerWaalsContact NH2-CD1 3.3Å; A5-L92 PolarHBondContact O-N 2.87Å; C6-L92 CarbonylContact C-O 3.59Å; C6-L92 WeakPolarHBondContact CA-O 3.11Å; G7-L92 PolarHBondContact N-O 3.21Å; D51-L92 HydrophobicContact CB-CD1 4.21Å; L77-L92 HydrophobicContact CD1-CB 4.15Å; L77-L92 HydrophobicContact CD1-CD2 4.42Å; E79-L92 HydrophobicContact CB-CD2 3.8Å; E79-L92 HydrophobicContact CG-CD2 3.83Å; L92-W94 HydrophobicContact CB-CH2 3.82Å; L92-W94 HydrophobicContact CB-CZ3 3.65Å; L92-W94 HydrophobicContact CD1-CH2 3.92Å
93Y98.8Very high94.9Very high3 Ų365.9 Ų65.91%0.01231%0.313CS..EExtended strand (participates in β ladder)trans-117.2123.2173.5-74.2-69.8000111.6G7 I9 P40 K42 L77 Q78 V91 L131 T134G7-Y93 WeakPolarHBondContact O-CA 3.39Å; I9-Y93 HydrophobicContact CD1-CG 4.42Å; I9-Y93 HydrophobicContact CG1-CD1 4.11Å; I9-Y93 HydrophobicContact CG1-CG 4.05Å; P40-Y93 HydrophobicContact CB-CD1 4.38Å; P40-Y93 HydrophobicContact CB-CE1 3.78Å; P40-Y93 HydrophobicContact CG-CE1 4.06Å; K42-Y93 HydrophobicContact CB-CE1 3.94Å; K42-Y93 HydrophobicContact CG-CE1 4.02Å; K42-Y93 VanDerWaalsContact CG-OH 3.31Å; K42-Y93 WeakPolarHBondContact CG-OH 3.4Å; L77-Y93 WeakPolarHBondContact CA-O 3.48Å; Q78-Y93 PolarHBondContact N-O 3.06Å; Q78-Y93 PolarHBondContact O-N 2.79Å; V91-Y93 HydrophobicContact CB-CE2 4.18Å; V91-Y93 HydrophobicContact CG1-CD2 4Å; V91-Y93 HydrophobicContact CG1-CE1 4.2Å; V91-Y93 HydrophobicContact CG1-CE2 3.56Å; Y93-L131 HydrophobicContact CE2-CD1 4.32Å; Y93-T134 HydrophobicContact CD2-CG2 4.15Å
94W98.8Very high95.2Very high39 Ų3962.6 Ų62.615%0.14831%0.31CS..EExtended strand (participates in β ladder)trans-88.6165.5160-71.7-95.4000109.9C6 G7 F8 I9 D51 L52 A55 L77 L92C6-W94 HydrophobicContact CB-CZ3 4.08Å; G7-W94 PolarHBondContact O-N 3.16Å; G7-W94 VanDerWaalsContact O-N 3.11Å; F8-W94 CarbonylContact C-O 3.58Å; F8-W94 WeakPolarHBondContact CA-O 3.2Å; F8-W94 HydrophobicContact CD1-CB 3.46Å; F8-W94 VanDerWaalsContact CD1-CB 3.46Å; F8-W94 HydrophobicContact CE1-CB 3.3Å; F8-W94 HydrophobicContact CE1-CG 4.15Å; F8-W94 HydrophobicContact CZ-CB 4.31Å; I9-W94 PolarHBondContact N-O 2.67Å; D51-W94 HydrophobicContact CB-CH2 3.44Å; D51-W94 VanDerWaalsContact CB-CH2 3.44Å; D51-W94 HydrophobicContact CB-CZ2 4.29Å; D51-W94 HydrophobicContact CB-CZ3 4.15Å; L52-W94 HydrophobicContact CD1-CD2 3.77Å; L52-W94 HydrophobicContact CD1-CE3 4.32Å; L52-W94 HydrophobicContact CD1-CG 3.84Å; A55-W94 HydrophobicContact CB-CE3 3.86Å; A55-W94 HydrophobicContact CB-CZ3 4.18Å; L77-W94 HydrophobicContact CD1-CD2 3.84Å; L77-W94 HydrophobicContact CD1-CE3 4.19Å; L77-W94 HydrophobicContact CD1-CG 4.32Å; L77-W94 HydrophobicContact CD1-CH2 3.98Å; L77-W94 HydrophobicContact CD1-CZ2 3.69Å; L77-W94 HydrophobicContact CD1-CZ3 4.25Å; L77-W94 HydrophobicContact CD2-CZ2 4.27Å; L92-W94 HydrophobicContact CB-CH2 3.82Å; L92-W94 HydrophobicContact CB-CZ3 3.65Å; L92-W94 HydrophobicContact CD1-CH2 3.92Å
95L98.6Very high95.7Very high0 Ų060.8 Ų60.80%030%0.299CS..EExtended strand (participates in β ladder)trans-106.6132.6174.7-173.361.9000109.2I9 F11 V73 F76 A138 L142I9-L95 HydrophobicContact CB-CD1 3.89Å; I9-L95 HydrophobicContact CG2-CD1 3.72Å; I9-L95 WeakPolarHBondContact O-CD1 3.4Å; F11-L95 HydrophobicContact CD1-CD1 3.63Å; F11-L95 HydrophobicContact CD1-CG 4.01Å; F11-L95 HydrophobicContact CE1-CD1 4.02Å; F11-L95 HydrophobicContact CE1-CD2 4.4Å; F11-L95 HydrophobicContact CE1-CG 3.86Å; V73-L95 HydrophobicContact CB-CB 4.19Å; V73-L95 HydrophobicContact CB-CD2 4.26Å; V73-L95 HydrophobicContact CB-CG 4.21Å; V73-L95 HydrophobicContact CG1-CD2 4.31Å; V73-L95 HydrophobicContact CG2-CD2 4.41Å; V73-L95 HydrophobicContact CG2-CG 4.18Å; V73-L95 PolarHBondContact N-O 3.19Å; F76-L95 HydrophobicContact CB-CB 3.95Å; F76-L95 HydrophobicContact CB-CD2 4.3Å; F76-L95 HydrophobicContact CD1-CB 3.46Å; F76-L95 VanDerWaalsContact CD1-CB 3.46Å; F76-L95 HydrophobicContact CD1-CD2 4.39Å; F76-L95 HydrophobicContact CD1-CG 4.49Å; F76-L95 HydrophobicContact CD2-CD2 4.41Å; F76-L95 HydrophobicContact CE1-CB 4.16Å; F76-L95 HydrophobicContact CG-CB 3.82Å; F76-L95 HydrophobicContact CG-CD2 4.09Å; L95-A138 HydrophobicContact CD1-CB 3.96Å; L95-A138 HydrophobicContact CD2-CB 4.41Å; L95-L142 HydrophobicContact CD2-CD1 4.12Å; L95-L142 HydrophobicContact CD2-CD2 3.67Å; L95-L142 HydrophobicContact CD2-CG 3.77Å
96A98.5Very high96.3Very high0 Ų053.7 Ų53.70%028%0.283CS..EExtended strand (participates in β ladder)trans-136.2129.8178.500000111.5F8 I9 V10 F11 L70 Q71F8-A96 HydrophobicContact CB-CB 4.35Å; F8-A96 HydrophobicContact CD1-CB 3.56Å; F8-A96 HydrophobicContact CE1-CB 4.04Å; F8-A96 HydrophobicContact CG-CB 4.05Å; I9-A96 PolarHBondContact O-N 2.72Å; V10-A96 WeakPolarHBondContact CA-O 3.34Å; F11-A96 VanDerWaalsContact CD1-O 3.23Å; F11-A96 WeakPolarHBondContact CD1-O 3.36Å; F11-A96 PolarHBondContact N-O 2.95Å; L70-A96 HydrophobicContact CB-CB 4.33Å; L70-A96 HydrophobicContact CD2-CB 4.25Å; Q71-A96 CarbonylContact O-C 3.55Å; Q71-A96 WeakPolarHBondContact O-CA 3.37Å
97E98.1Very high96.7Very high46 Ų4653.5 Ų53.522%0.21527%0.269CS..EExtended strand (participates in β ladder)trans-84.8133.1171.5-167.8162.9162.100109.9F11 R13 L70 Q71 R99F11-E97 HydrophobicContact CD1-CB 4.41Å; F11-E97 HydrophobicContact CD2-CG 4.24Å; F11-E97 HydrophobicContact CE1-CB 3.65Å; F11-E97 HydrophobicContact CE1-CG 4.26Å; F11-E97 HydrophobicContact CE2-CB 3.92Å; F11-E97 HydrophobicContact CE2-CG 3.58Å; F11-E97 WeakPolarHBondContact CE2-OE2 3.49Å; F11-E97 HydrophobicContact CZ-CB 3.38Å; F11-E97 HydrophobicContact CZ-CG 3.61Å; F11-E97 VanDerWaalsContact CZ-OE2 3.24Å; F11-E97 WeakPolarHBondContact CZ-OE2 3.25Å; F11-E97 CarbonylContact O-C 3.51Å; F11-E97 WeakPolarHBondContact O-CA 3.31Å; R13-E97 WeakPolarHBondContact CD-OE1 3.39Å; R13-E97 WeakPolarHBondContact CG-OE1 3.45Å; R13-E97 IonicContact CZ-OE2 3.56Å; R13-E97 IonicContact NE-OE1 2.95Å; R13-E97 PolarHBondContact NE-OE1 2.81Å; R13-E97 IonicContact NE-OE2 2.72Å; R13-E97 PolarHBondContact NE-OE2 3.49Å; R13-E97 IonicContact NH2-OE2 2.67Å; L70-E97 CarbonylContact C-O 3.56Å; L70-E97 WeakPolarHBondContact CA-O 3.36Å; Q71-E97 HydrophobicContact CB-CB 4.45Å; Q71-E97 PolarHBondContact N-O 2.88Å; Q71-E97 PolarHBondContact O-N 2.85Å; E97-R99 PolarHBondContact O-N 3.05Å
98L97.8Very high97.1Very high3 Ų347.6 Ų47.62%0.01625%0.252CS..EExtended strand (participates in β ladder)trans-75.9119.8170.8-171.370.4000109.5V10 F11 R12 L65 H69 L70 D100 M103 W116V10-L98 HydrophobicContact CG1-CB 4.43Å; F11-L98 WeakPolarHBondContact O-CB 3.01Å; F11-L98 PolarHBondContact O-N 2.72Å; R12-L98 HydrophobicContact CB-CB 4.16Å; R12-L98 HydrophobicContact CB-CD2 4.3Å; L65-L98 HydrophobicContact CD1-CD1 4.15Å; L65-L98 HydrophobicContact CD2-CD1 3.87Å; H69-L98 HydrophobicContact CB-CD1 4.22Å; L70-L98 HydrophobicContact CD2-CD1 4.23Å; L98-D100 VanDerWaalsContact C-N 3.35Å; L98-D100 WeakPolarHBondContact CD2-O 3.31Å; L98-D100 VanDerWaalsContact CG-O 3.26Å; L98-D100 WeakPolarHBondContact CG-O 2.99Å; L98-D100 PolarHBondContact O-N 3.23Å; L98-M103 HydrophobicContact CD1-CB 3.96Å; L98-M103 HydrophobicContact CD1-CG 4.29Å; L98-M103 HydrophobicContact CD2-CB 3.93Å; L98-M103 HydrophobicContact CG-CB 4.18Å; L98-W116 HydrophobicContact CB-CH2 4.45Å; L98-W116 HydrophobicContact CD2-CH2 3.72Å; L98-W116 HydrophobicContact CD2-CZ2 3.71Å
99R96.6Very high97.3Very high150 Ų15053.2 Ų53.257%0.56627%0.268SS*.SBendtrans-63.7-38.1-175.8-65.8179-173.4-88-1.4113.2E68 H69 L70 Q71 E97E68-R99 VanDerWaalsContact O-CD 3.26Å; E68-R99 WeakPolarHBondContact O-CD 3.42Å; E68-R99 PolarHBondContact O-NE 2.63Å; H69-R99 WeakPolarHBondContact O-CG 3.33Å; H69-R99 PolarHBondContact O-N 2.97Å; L70-R99 PolarHBondContact O-NE 2.95Å; L70-R99 PolarHBondContact O-NH2 2.97Å; Q71-R99 HydrophobicContact CB-CG 4.33Å; E97-R99 PolarHBondContact O-N 3.05Å
100D95.6Very high97.4Very high73 Ų7356.5 Ų56.539%0.3928%0.284SS..SBendtrans-114109.9172.5179.32.3000109.4L98 K102 M103L98-D100 VanDerWaalsContact C-N 3.35Å; L98-D100 WeakPolarHBondContact CD2-O 3.31Å; L98-D100 VanDerWaalsContact CG-O 3.26Å; L98-D100 WeakPolarHBondContact CG-O 2.99Å; L98-D100 PolarHBondContact O-N 3.23Å; D100-K102 PolarHBondContact O-N 3.5Å; D100-K102 WeakPolarHBondContact OD1-CB 3.22Å; D100-K102 PolarHBondContact OD1-N 2.91Å; D100-M103 HydrophobicContact CB-CE 4.35Å; D100-M103 WeakPolarHBondContact O-CB 3.46Å; D100-M103 PolarHBondContact O-N 3.03Å
101P94.4Very high97.5Very high43 Ų4355.5 Ų55.528%0.27928%0.277SS..THydrogen-bonded Turntrans-62.2-12.5-179.226.2-34.8000113.8R12 R13R12-P101 HydrophobicContact CB-CB 4.17Å; R12-P101 WeakPolarHBondContact CD-O 3.44Å; R12-P101 PolarHBondContact NH1-O 2.91Å; R13-P101 WeakPolarHBondContact O-CB 3.13Å
102K94.4Very high97.5Very high182 Ų18260.2 Ų60.279%0.79130%0.299SS*.THydrogen-bonded Turntrans-95.50.8176.5-59.3179.7-178.1175.90113.7D100 A104D100-K102 PolarHBondContact O-N 3.5Å; D100-K102 WeakPolarHBondContact OD1-CB 3.22Å; D100-K102 PolarHBondContact OD1-N 2.91Å; K102-A104 PolarHBondContact O-N 3.34Å
103M96.5Very high97.5Very high51 Ų5162 Ų6225%0.25131%0.308SS..PPolyproline II helixtrans-54.9132.3177.8-171.856.85900110.6L65 H69 L98 D100L65-M103 HydrophobicContact CD2-CB 4.38Å; L65-M103 HydrophobicContact CD2-CG 3.61Å; H69-M103 HydrophobicContact CB-CG 4.47Å; L98-M103 HydrophobicContact CD1-CB 3.96Å; L98-M103 HydrophobicContact CD1-CG 4.29Å; L98-M103 HydrophobicContact CD2-CB 3.93Å; L98-M103 HydrophobicContact CG-CB 4.18Å; D100-M103 HydrophobicContact CB-CE 4.35Å; D100-M103 WeakPolarHBondContact O-CB 3.46Å; D100-M103 PolarHBondContact O-N 3.03Å
104A97.2Very high97.5Very high69 Ų6965.8 Ų65.857%0.5732%0.323SS*.PPolyproline II helixtrans-75.3134.8-178.600000111K102K102-A104 PolarHBondContact O-N 3.34Å
105V98.4Very high97.5Very high15 Ų1568.7 Ų68.79%0.09133%0.334CS..PPolyproline II helixtrans-88.8129.9170.7176.20000108.7L27 L29 A63 L107 Y114 W116L27-V105 HydrophobicContact CD1-CG2 3.99Å; L27-V105 HydrophobicContact CD2-CG2 4.13Å; L29-V105 HydrophobicContact CD2-CG1 4.44Å; A63-V105 HydrophobicContact CB-CG1 4.11Å; A63-V105 WeakPolarHBondContact O-CA 3.39Å; V105-L107 HydrophobicContact CG1-CD2 3.86Å; V105-Y114 HydrophobicContact CB-CD1 4.19Å; V105-Y114 HydrophobicContact CB-CD2 4.02Å; V105-Y114 HydrophobicContact CB-CE1 4.05Å; V105-Y114 HydrophobicContact CB-CE2 3.89Å; V105-Y114 HydrophobicContact CB-CG 4.18Å; V105-Y114 HydrophobicContact CG1-CD1 3.95Å; V105-Y114 HydrophobicContact CG1-CD2 4.12Å; V105-Y114 HydrophobicContact CG1-CE1 4.29Å; V105-Y114 HydrophobicContact CG1-CE2 4.46Å; V105-Y114 HydrophobicContact CG1-CG 3.86Å; V105-Y114 HydrophobicContact CG2-CD2 4.11Å; V105-Y114 HydrophobicContact CG2-CE2 4.01Å; V105-W116 HydrophobicContact CG2-CZ2 4.09Å
106T98.4Very high97.5Very high95 Ų9570.1 Ų70.158%0.58334%0.34SS*.  trans-120.5117.7175.7-56.70000109.2A63 G64A63-T106 CarbonylContact C-O 3.57Å; A63-T106 WeakPolarHBondContact CA-O 3.28Å; A63-T106 PolarHBondContact O-N 2.76Å; G64-T106 PolarHBondContact N-O 3.14Å
107L98.6Very high97.4Very high51 Ų5170.1 Ų70.127%0.26734%0.34SS..  trans-84.3142.2-175-58.6-179.5000112.7L29 E62 V105 H111 Y114L29-L107 HydrophobicContact CD2-CD2 3.84Å; E62-L107 WeakPolarHBondContact O-CA 3.39Å; V105-L107 HydrophobicContact CG1-CD2 3.86Å; L107-H111 HydrophobicContact CB-CB 4.34Å; L107-H111 HydrophobicContact CD1-CB 4.27Å; L107-H111 HydrophobicContact CD2-CB 4.13Å; L107-H111 HydrophobicContact CG-CB 4.48Å; L107-Y114 HydrophobicContact CD1-CD1 4.16Å; L107-Y114 HydrophobicContact CD2-CD1 4.34Å; L107-Y114 HydrophobicContact CG-CD1 4.27Å
108S97.5Very high97.3Very high35 Ų3571.4 Ų71.425%0.24535%0.345CS..  trans-74.1175.4161.878.80000111.3E61 E110 H111E61-S108 WeakPolarHBondContact O-CB 3.38Å; S108-E110 PolarHBondContact O-N 2.84Å; S108-E110 PolarHBondContact OG-N 3.38Å; S108-H111 PolarHBondContact O-N 2.97Å
109K97.1Very high97.3Very high198 Ų19872.6 Ų72.686%0.86135%0.351SS*.THydrogen-bonded Turntrans-66.4-15.9175.4-63-179.5-177.7175.70113.5S32 H111S32-K109 WeakPolarHBondContact CB-O 3.31Å; S32-K109 PolarHBondContact OG-O 3.49Å; K109-H111 PolarHBondContact O-N 3.29Å
110E96.8Very high97.3Very high93 Ų9370.7 Ų70.744%0.43535%0.348SS..THydrogen-bonded Turntrans-72.8-18.3178.2-57.7-159.7-17000112.5T31 S32 S108T31-E110 CarbonylContact C-O 3.46Å; T31-E110 WeakPolarHBondContact CA-O 3.45Å; S32-E110 PolarHBondContact N-O 3.33Å; S32-E110 PolarHBondContact OG-O 3.31Å; S108-E110 PolarHBondContact O-N 2.84Å; S108-E110 PolarHBondContact OG-N 3.38Å
111H98.5Very high97.4Very high9 Ų971.8 Ų71.84%0.04235%0.351CS..EExtended strand (participates in β ladder)trans-124.7145.7-178.1-60.890.5000110.9L29 Q30 E62 L107 S108 K109L29-H111 HydrophobicContact CB-CB 4.3Å; L29-H111 WeakPolarHBondContact CB-CD2 3.44Å; Q30-H111 CarbonylContact O-C 3.53Å; Q30-H111 WeakPolarHBondContact O-CA 3.46Å; Q30-H111 WeakPolarHBondContact O-CB 3.49Å; E62-H111 IonicContact OE1-CE1 3.55Å; E62-H111 PolarHBondContact OE1-CE1 2.99Å; E62-H111 IonicContact OE2-CE1 2.8Å; L107-H111 HydrophobicContact CB-CB 4.34Å; L107-H111 HydrophobicContact CD1-CB 4.27Å; L107-H111 HydrophobicContact CD2-CB 4.13Å; L107-H111 HydrophobicContact CG-CB 4.48Å; S108-H111 PolarHBondContact O-N 2.97Å; K109-H111 PolarHBondContact O-N 3.29Å
112Q98.3Very high97.6Very high99 Ų9969.7 Ų69.746%0.46334%0.338SS..EExtended strand (participates in β ladder)trans-115.4-16.4-177.367.6-179.123.700113.5Q30 H36Q30-Q112 HydrophobicContact CB-CG 4.39Å; Q30-Q112 HydrophobicContact CG-CG 4.4Å; Q30-Q112 PolarHBondContact O-N 3.34Å; H36-Q112 PolarHBondContact ND1-NE2 3.43Å
113D98.5Very high97.7Very high47 Ų4761.2 Ų61.225%0.25130%0.301SS..EExtended strand (participates in β ladder)trans-155.6162.8179.4-158.7-0.9000110.2Q30 W38 R115Q30-D113 HydrophobicContact CB-CB 4.1Å; Q30-D113 PolarHBondContact N-O 3.24Å; W38-D113 HydrophobicContact CH2-CB 3.86Å; D113-R115 IonicContact OD1-CZ 3.78Å; D113-R115 IonicContact OD1-NH1 2.76Å; D113-R115 PolarHBondContact OD1-NH1 3.24Å; D113-R115 IonicContact OD1-NH2 3.98Å; D113-R115 IonicContact OD2-CZ 3.2Å; D113-R115 IonicContact OD2-NH1 2.94Å; D113-R115 PolarHBondContact OD2-NH1 2.83Å; D113-R115 IonicContact OD2-NH2 2.75Å; D113-R115 PolarHBondContact OD2-NH2 2.92Å
114Y98.7Very high97.8Very high84 Ų8462.8 Ų62.833%0.32932%0.317SS..EExtended strand (participates in β ladder)trans-141.2155.2172.274.4-85.8000112L27 L28 V105 L107 W116L27-Y114 HydrophobicContact CD1-CD2 3.84Å; L27-Y114 HydrophobicContact CD1-CG 4.39Å; L28-Y114 CarbonylContact O-C 3.56Å; L28-Y114 VanDerWaalsContact O-CA 3.23Å; L28-Y114 WeakPolarHBondContact O-CA 3.47Å; V105-Y114 HydrophobicContact CB-CD1 4.19Å; V105-Y114 HydrophobicContact CB-CD2 4.02Å; V105-Y114 HydrophobicContact CB-CE1 4.05Å; V105-Y114 HydrophobicContact CB-CE2 3.89Å; V105-Y114 HydrophobicContact CB-CG 4.18Å; V105-Y114 HydrophobicContact CG1-CD1 3.95Å; V105-Y114 HydrophobicContact CG1-CD2 4.12Å; V105-Y114 HydrophobicContact CG1-CE1 4.29Å; V105-Y114 HydrophobicContact CG1-CE2 4.46Å; V105-Y114 HydrophobicContact CG1-CG 3.86Å; V105-Y114 HydrophobicContact CG2-CD2 4.11Å; V105-Y114 HydrophobicContact CG2-CE2 4.01Å; L107-Y114 HydrophobicContact CD1-CD1 4.16Å; L107-Y114 HydrophobicContact CD2-CD1 4.34Å; L107-Y114 HydrophobicContact CG-CD1 4.27Å; Y114-W116 AromaticContact CE2-CD1 3.9Å; Y114-W116 AromaticContact CE2-NE1 3.95Å
115R98.5Very high97.8Very high100 Ų10061.3 Ų61.338%0.37730%0.299SS..EExtended strand (participates in β ladder)trans-135.3135.3174.5-69.4-68.1177.8-82.7-10.7110L27 L28 W38 D113 L125L27-R115 WeakPolarHBondContact CA-O 3.36Å; L28-R115 PolarHBondContact N-O 3.14Å; L28-R115 PolarHBondContact O-N 3.09Å; W38-R115 HydrophobicContact CE3-CG 4.44Å; W38-R115 HydrophobicContact CH2-CG 3.63Å; W38-R115 HydrophobicContact CZ3-CB 3.98Å; W38-R115 HydrophobicContact CZ3-CG 3.58Å; D113-R115 IonicContact OD1-CZ 3.78Å; D113-R115 IonicContact OD1-NH1 2.76Å; D113-R115 PolarHBondContact OD1-NH1 3.24Å; D113-R115 IonicContact OD1-NH2 3.98Å; D113-R115 IonicContact OD2-CZ 3.2Å; D113-R115 IonicContact OD2-NH1 2.94Å; D113-R115 PolarHBondContact OD2-NH1 2.83Å; D113-R115 IonicContact OD2-NH2 2.75Å; D113-R115 PolarHBondContact OD2-NH2 2.92Å; R115-L125 HydrophobicContact CB-CD1 4.05Å; R115-L125 HydrophobicContact CG-CD1 4.2Å
116W98.2Very high97.7Very high30 Ų3060.6 Ų60.611%0.11430%0.295CS..EExtended strand (participates in β ladder)trans-87.8114.9154.1-69.9103.9000106.5V10 R12 E25 Y26 L27 L98 V105 Y114V10-W116 HydrophobicContact CG1-CH2 3.93Å; V10-W116 HydrophobicContact CG1-CZ3 4.44Å; R12-W116 HydrophobicContact CB-CE3 4.38Å; R12-W116 HydrophobicContact CB-CH2 4.29Å; R12-W116 HydrophobicContact CB-CZ3 3.96Å; R12-W116 HydrophobicContact CG-CD2 4.22Å; R12-W116 HydrophobicContact CG-CE3 3.71Å; R12-W116 HydrophobicContact CG-CH2 4.41Å; R12-W116 HydrophobicContact CG-CZ3 3.81Å; E25-W116 HydrophobicContact CB-CB 4.15Å; E25-W116 HydrophobicContact CB-CE3 4.32Å; E25-W116 WeakPolarHBondContact OE2-CB 3.4Å; Y26-W116 WeakPolarHBondContact O-CA 3.23Å; L27-W116 HydrophobicContact CB-CD2 4.39Å; L27-W116 HydrophobicContact CB-CE3 3.96Å; L27-W116 HydrophobicContact CB-CH2 3.76Å; L27-W116 HydrophobicContact CB-CZ2 4.18Å; L27-W116 HydrophobicContact CB-CZ3 3.64Å; L27-W116 HydrophobicContact CD1-CD2 4.29Å; L27-W116 HydrophobicContact CD1-CZ2 4.16Å; L27-W116 HydrophobicContact CD2-CH2 4.31Å; L27-W116 HydrophobicContact CD2-CZ2 4.26Å; L27-W116 HydrophobicContact CG-CH2 4.45Å; L27-W116 HydrophobicContact CG-CZ2 4.44Å; L98-W116 HydrophobicContact CB-CH2 4.45Å; L98-W116 HydrophobicContact CD2-CH2 3.72Å; L98-W116 HydrophobicContact CD2-CZ2 3.71Å; V105-W116 HydrophobicContact CG2-CZ2 4.09Å; Y114-W116 AromaticContact CE2-CD1 3.9Å; Y114-W116 AromaticContact CE2-NE1 3.95Å
117A97.5Very high97.5Very high0 Ų062.8 Ų62.80%030%0.299CS..EExtended strand (participates in β ladder)trans-129.5139.2-171.700000110.6E25 Y26 E121 A122 L125E25-A117 CarbonylContact C-O 3.58Å; E25-A117 WeakPolarHBondContact CA-O 3.29Å; Y26-A117 PolarHBondContact N-O 2.95Å; Y26-A117 PolarHBondContact O-N 2.91Å; A117-E121 HydrophobicContact CB-CB 4.04Å; A117-E121 HydrophobicContact CB-CG 3.87Å; A117-A122 HydrophobicContact CB-CB 3.99Å; A117-L125 HydrophobicContact CB-CD1 4.06Å
118K96.6Very high97.2Very high73 Ų7364.8 Ų64.832%0.31731%0.307SS..  trans-63.7161.6168.8-70.5173166-170.10110.4D22 E25 E120 E121 A122D22-K118 VanDerWaalsContact CG-NZ 3.25Å; D22-K118 VanDerWaalsContact OD1-CD 3.24Å; D22-K118 WeakPolarHBondContact OD1-CD 3.39Å; D22-K118 WeakPolarHBondContact OD1-CE 3.39Å; D22-K118 IonicContact OD1-NZ 2.97Å; D22-K118 WeakPolarHBondContact OD2-CE 3.48Å; D22-K118 IonicContact OD2-NZ 3.73Å; D22-K118 PolarHBondContact OD2-NZ 2.67Å; E25-K118 HydrophobicContact CG-CG 4.26Å; K118-E120 VanDerWaalsContact C-N 3.33Å; K118-E120 PolarHBondContact O-N 3.21Å; K118-E120 VanDerWaalsContact O-N 3.16Å; K118-E121 PolarHBondContact O-N 3.45Å; K118-A122 WeakPolarHBondContact O-CB 3.38Å; K118-A122 PolarHBondContact O-N 2.76Å
119L96.7Very high97.1Very high27 Ų2769.3 Ų69.314%0.14132%0.322CS..Hα-helixtrans-48.9-49.2-173.2177.162.5000113.8Y26 A122 C123 L135 R136 Q139Y26-L119 HydrophobicContact CE2-CB 4.17Å; Y26-L119 HydrophobicContact CE2-CD1 4.32Å; L119-A122 PolarHBondContact O-N 3.36Å; L119-C123 WeakPolarHBondContact O-CB 3.4Å; L119-C123 PolarHBondContact O-N 2.85Å; L119-C123 PolarHBondContact O-SG 2.81Å; L119-L135 HydrophobicContact CD1-CB 3.93Å; L119-R136 HydrophobicContact CD1-CG 4.16Å; L119-R136 HydrophobicContact CD2-CG 4.34Å; L119-Q139 HydrophobicContact CD1-CB 4.36Å; L119-Q139 HydrophobicContact CD2-CB 3.78Å; L119-Q139 HydrophobicContact CD2-CG 3.81Å
120E96.4Very high97Very high111 Ų11163.7 Ų63.752%0.51930%0.301SS..Hα-helixtrans-68.7-36.8-177.1-64-49.6136.100112.9K118 S124 R136K118-E120 VanDerWaalsContact C-N 3.33Å; K118-E120 PolarHBondContact O-N 3.21Å; K118-E120 VanDerWaalsContact O-N 3.16Å; E120-S124 WeakPolarHBondContact O-CB 3.36Å; E120-S124 PolarHBondContact O-N 3.4Å; E120-S124 PolarHBondContact O-OG 2.91Å; E120-R136 IonicContact OE1-CZ 3.24Å; E120-R136 IonicContact OE1-NH1 3.91Å; E120-R136 PolarHBondContact OE1-NH1 3.05Å; E120-R136 IonicContact OE1-NH2 3.4Å; E120-R136 IonicContact OE2-CZ 3.06Å; E120-R136 IonicContact OE2-NH1 2.62Å; E120-R136 PolarHBondContact OE2-NH1 2.83Å; E120-R136 IonicContact OE2-NH2 3.7Å; E120-R136 PolarHBondContact OE2-NH2 3.3Å
121E97.7Very high97.1Very high95 Ų9559.6 Ų59.644%0.44428%0.282SS..Hα-helixtrans-68.7-44.2173.8-177.9-177.7-176.900110.8A117 K118 C123 S124 L125A117-E121 HydrophobicContact CB-CB 4.04Å; A117-E121 HydrophobicContact CB-CG 3.87Å; K118-E121 PolarHBondContact O-N 3.45Å; E121-C123 VanDerWaalsContact C-N 3.31Å; E121-C123 PolarHBondContact O-N 3.35Å; E121-S124 CarbonylContact O-C 3.59Å; E121-S124 WeakPolarHBondContact O-CA 3.36Å; E121-S124 WeakPolarHBondContact O-CB 3.39Å; E121-S124 PolarHBondContact O-N 3Å; E121-L125 HydrophobicContact CG-CD1 4.15Å; E121-L125 HydrophobicContact CG-CG 4.43Å; E121-L125 WeakPolarHBondContact O-CG 3.36Å; E121-L125 PolarHBondContact O-N 2.88Å
122A98.3Very high97Very high0 Ų061.5 Ų61.50%029%0.291CS..Hα-helixtrans-59.5-42.9176.900000111.2L28 A117 K118 L119 S124 L125 A126 L135L28-A122 HydrophobicContact CD1-CB 3.89Å; L28-A122 WeakPolarHBondContact CD1-O 3.47Å; A117-A122 HydrophobicContact CB-CB 3.99Å; K118-A122 WeakPolarHBondContact O-CB 3.38Å; K118-A122 PolarHBondContact O-N 2.76Å; L119-A122 PolarHBondContact O-N 3.36Å; A122-S124 VanDerWaalsContact C-N 3.34Å; A122-S124 PolarHBondContact O-N 2.9Å; A122-L125 PolarHBondContact O-N 3.16Å; A122-A126 VanDerWaalsContact O-CB 3.29Å; A122-A126 WeakPolarHBondContact O-CB 3.38Å; A122-A126 PolarHBondContact O-N 2.95Å; A122-L135 HydrophobicContact CB-CD1 3.95Å
123C98.2Very high97Very high3 Ų360 Ų602%0.0229%0.286CS..Hα-helixtrans-62.8-40.5173.5-72.60000112.1L119 E121 A126 Q127 Q132L119-C123 WeakPolarHBondContact O-CB 3.4Å; L119-C123 PolarHBondContact O-N 2.85Å; L119-C123 PolarHBondContact O-SG 2.81Å; E121-C123 VanDerWaalsContact C-N 3.31Å; E121-C123 PolarHBondContact O-N 3.35Å; C123-A126 PolarHBondContact O-N 3.49Å; C123-Q127 PolarHBondContact O-N 3.11Å; C123-Q132 HydrophobicContact CB-CB 4.29Å; C123-Q132 HydrophobicContact CB-CG 3.87Å; C123-Q132 WeakPolarHBondContact O-CG 3.4Å; C123-Q132 PolarHBondContact O-NE2 3.21Å
124S98.1Very high97Very high84 Ų8457.8 Ų57.859%0.58728%0.275SS*.Hα-helixtrans-65.6-41.1177.6-60.30000112E120 E121 A122 Q127E120-S124 WeakPolarHBondContact O-CB 3.36Å; E120-S124 PolarHBondContact O-N 3.4Å; E120-S124 PolarHBondContact O-OG 2.91Å; E121-S124 CarbonylContact O-C 3.59Å; E121-S124 WeakPolarHBondContact O-CA 3.36Å; E121-S124 WeakPolarHBondContact O-CB 3.39Å; E121-S124 PolarHBondContact O-N 3Å; A122-S124 VanDerWaalsContact C-N 3.34Å; A122-S124 PolarHBondContact O-N 2.9Å; S124-Q127 WeakPolarHBondContact O-CG 3.44Å
125L97.9Very high97Very high38 Ų3853.8 Ų53.820%0.19926%0.259CS..Hα-helixtrans-66.9-41.4175.4-72171.5000112.2L28 W38 R115 A117 E121 A122 Q127L28-L125 HydrophobicContact CD1-CB 3.77Å; L28-L125 HydrophobicContact CD1-CD1 4.05Å; W38-L125 HydrophobicContact CB-CB 3.98Å; W38-L125 HydrophobicContact CD2-CD2 4.24Å; W38-L125 HydrophobicContact CG-CB 4.01Å; W38-L125 HydrophobicContact CG-CD2 4.29Å; R115-L125 HydrophobicContact CB-CD1 4.05Å; R115-L125 HydrophobicContact CG-CD1 4.2Å; A117-L125 HydrophobicContact CB-CD1 4.06Å; E121-L125 HydrophobicContact CG-CD1 4.15Å; E121-L125 HydrophobicContact CG-CG 4.43Å; E121-L125 WeakPolarHBondContact O-CG 3.36Å; E121-L125 PolarHBondContact O-N 2.88Å; A122-L125 PolarHBondContact O-N 3.16Å; L125-Q127 VanDerWaalsContact C-N 3.3Å; L125-Q127 PolarHBondContact O-N 3.39Å
126A96.1Very high96.9Very high1 Ų152.5 Ų52.51%0.00825%0.254CS..Hα-helixtrans-62-34.5-178.900000113.4A122 C123 H128 L131 Q132 L135A122-A126 VanDerWaalsContact O-CB 3.29Å; A122-A126 WeakPolarHBondContact O-CB 3.38Å; A122-A126 PolarHBondContact O-N 2.95Å; C123-A126 PolarHBondContact O-N 3.49Å; A126-H128 PolarHBondContact O-CD2 3.06Å; A126-H128 VanDerWaalsContact O-CD2 3.26Å; A126-H128 PolarHBondContact O-N 2.82Å; A126-L131 HydrophobicContact CB-CB 4.28Å; A126-L131 HydrophobicContact CB-CD2 3.7Å; A126-L131 HydrophobicContact CB-CG 3.84Å; A126-Q132 HydrophobicContact CB-CG 4.43Å; A126-L135 HydrophobicContact CB-CD1 4.28Å
127Q93.1Very high96.9Very high141 Ų14152.2 Ų52.266%0.65926%0.258SS*.  trans59.8-23.8179.7-62.2179.7-11.900117.2C123 S124 L125C123-Q127 PolarHBondContact O-N 3.11Å; S124-Q127 WeakPolarHBondContact O-CG 3.44Å; L125-Q127 VanDerWaalsContact C-N 3.3Å; L125-Q127 PolarHBondContact O-N 3.39Å
128H93.6Very high96.9Very high93 Ų9352.2 Ų52.243%0.43126%0.258SS..  trans-94.4126.8-178.1-65.7-70.9000110.8H37 A126 D130 L131 Q132H37-H128 AromaticContact CE1-NE2 3.3Å; H37-H128 PolarHBondContact CE1-NE2 2.88Å; H37-H128 VanDerWaalsContact CE1-NE2 3.3Å; H37-H128 AromaticContact ND1-NE2 3.3Å; H37-H128 PolarHBondContact ND1-NE2 3.25Å; A126-H128 PolarHBondContact O-CD2 3.06Å; A126-H128 VanDerWaalsContact O-CD2 3.26Å; A126-H128 PolarHBondContact O-N 2.82Å; H128-D130 VanDerWaalsContact C-N 3.29Å; H128-D130 PolarHBondContact O-N 2.99Å; H128-L131 HydrophobicContact CB-CB 4.42Å; H128-L131 PolarHBondContact O-N 2.75Å; H128-L131 VanDerWaalsContact O-N 3.11Å; H128-Q132 WeakPolarHBondContact O-CG 3.38Å; H128-Q132 PolarHBondContact O-N 3.03Å
129K95.1Very high96.9Very high130 Ų13049.6 Ų49.657%0.56525%0.247SC*.Hα-helixtrans-53.1-45.1-177.1177164.4172.740.70112.8L131 Q132 D133K129-L131 VanDerWaalsContact C-N 3.31Å; K129-L131 PolarHBondContact O-N 3.45Å; K129-Q132 WeakPolarHBondContact O-CB 3.3Å; K129-Q132 PolarHBondContact O-N 3.31Å; K129-Q132 VanDerWaalsContact O-N 3.16Å; K129-D133 WeakPolarHBondContact CE-OD2 3.34Å; K129-D133 VanDerWaalsContact NZ-CG 3.26Å; K129-D133 IonicContact NZ-OD1 3.95Å; K129-D133 PolarHBondContact NZ-OD1 3.27Å; K129-D133 IonicContact NZ-OD2 3.23Å; K129-D133 PolarHBondContact NZ-OD2 3.35Å; K129-D133 VanDerWaalsContact O-CG 3.26Å; K129-D133 PolarHBondContact O-N 2.89Å
130D95.3Very high96.9Very high80 Ų8054.4 Ų54.443%0.42827%0.269SS..Hα-helixtrans-63.2-39.9-177.1-49.2-38.6000111.5L80 H128 D133 T134L80-D130 HydrophobicContact CD1-CB 3.49Å; L80-D130 VanDerWaalsContact CD1-CB 3.49Å; L80-D130 WeakPolarHBondContact CD1-O 3.43Å; L80-D130 HydrophobicContact CD2-CB 4.46Å; L80-D130 HydrophobicContact CG-CB 4.11Å; H128-D130 VanDerWaalsContact C-N 3.29Å; H128-D130 PolarHBondContact O-N 2.99Å; D130-D133 PolarHBondContact O-N 3.32Å; D130-T134 WeakPolarHBondContact O-CB 3.47Å; D130-T134 PolarHBondContact O-N 3.44Å; D130-T134 PolarHBondContact O-OG1 2.85Å
131L97.1Very high96.8Very high7 Ų750.9 Ų50.94%0.03725%0.252CS..Hα-helixtrans-72-35176.8-177.256.8000111.8T39 P40 L80 Y93 A126 H128 K129 T134 L135T39-L131 HydrophobicContact CG2-CD2 3.94Å; P40-L131 HydrophobicContact CG-CD1 4.4Å; L80-L131 HydrophobicContact CD2-CB 4.3Å; Y93-L131 HydrophobicContact CE2-CD1 4.32Å; A126-L131 HydrophobicContact CB-CB 4.28Å; A126-L131 HydrophobicContact CB-CD2 3.7Å; A126-L131 HydrophobicContact CB-CG 3.84Å; H128-L131 HydrophobicContact CB-CB 4.42Å; H128-L131 PolarHBondContact O-N 2.75Å; H128-L131 VanDerWaalsContact O-N 3.11Å; K129-L131 VanDerWaalsContact C-N 3.31Å; K129-L131 PolarHBondContact O-N 3.45Å; L131-T134 HydrophobicContact CD1-CG2 4.48Å; L131-T134 WeakPolarHBondContact O-CB 3.43Å; L131-T134 PolarHBondContact O-N 3.28Å; L131-L135 WeakPolarHBondContact O-CG 3.48Å; L131-L135 PolarHBondContact O-N 3.45Å
132Q98Very high96.6Very high49 Ų4946.6 Ų46.623%0.22923%0.232CC..Hα-helixtrans-61.1-46.8171.4-67.1171.8-5.400111C123 A126 H128 K129 T134 L135 R136C123-Q132 HydrophobicContact CB-CB 4.29Å; C123-Q132 HydrophobicContact CB-CG 3.87Å; C123-Q132 WeakPolarHBondContact O-CG 3.4Å; C123-Q132 PolarHBondContact O-NE2 3.21Å; A126-Q132 HydrophobicContact CB-CG 4.43Å; H128-Q132 WeakPolarHBondContact O-CG 3.38Å; H128-Q132 PolarHBondContact O-N 3.03Å; K129-Q132 WeakPolarHBondContact O-CB 3.3Å; K129-Q132 PolarHBondContact O-N 3.31Å; K129-Q132 VanDerWaalsContact O-N 3.16Å; Q132-T134 VanDerWaalsContact C-N 3.26Å; Q132-T134 PolarHBondContact O-N 2.84Å; Q132-L135 PolarHBondContact O-N 2.77Å; Q132-R136 VanDerWaalsContact O-CG 3.29Å; Q132-R136 WeakPolarHBondContact O-CG 3.23Å; Q132-R136 PolarHBondContact O-N 3.06Å
133D97.6Very high96.3Very high66 Ų6650.1 Ų50.135%0.35325%0.251SS..Hα-helixtrans-62.4-37.2178-66.5-18.5000110.8K129 D130 R136 A137K129-D133 WeakPolarHBondContact CE-OD2 3.34Å; K129-D133 VanDerWaalsContact NZ-CG 3.26Å; K129-D133 IonicContact NZ-OD1 3.95Å; K129-D133 PolarHBondContact NZ-OD1 3.27Å; K129-D133 IonicContact NZ-OD2 3.23Å; K129-D133 PolarHBondContact NZ-OD2 3.35Å; K129-D133 VanDerWaalsContact O-CG 3.26Å; K129-D133 PolarHBondContact O-N 2.89Å; D130-D133 PolarHBondContact O-N 3.32Å; D133-R136 PolarHBondContact O-N 3.48Å; D133-A137 WeakPolarHBondContact O-CB 3.18Å; D133-A137 PolarHBondContact O-N 3.3Å
134T98Very high95.8Very high2 Ų253.9 Ų53.91%0.01227%0.274CS..Hα-helixtrans-62.5-46.1173.7-63.90000113I9 Q78 L80 Y93 D130 L131 Q132 R136 A137 A138I9-T134 HydrophobicContact CD1-CG2 3.54Å; Q78-T134 HydrophobicContact CB-CG2 4.1Å; Q78-T134 HydrophobicContact CG-CG2 3.78Å; L80-T134 WeakPolarHBondContact CD1-OG1 3.41Å; Y93-T134 HydrophobicContact CD2-CG2 4.15Å; D130-T134 WeakPolarHBondContact O-CB 3.47Å; D130-T134 PolarHBondContact O-N 3.44Å; D130-T134 PolarHBondContact O-OG1 2.85Å; L131-T134 HydrophobicContact CD1-CG2 4.48Å; L131-T134 WeakPolarHBondContact O-CB 3.43Å; L131-T134 PolarHBondContact O-N 3.28Å; Q132-T134 VanDerWaalsContact C-N 3.26Å; Q132-T134 PolarHBondContact O-N 2.84Å; T134-R136 VanDerWaalsContact C-N 3.32Å; T134-R136 PolarHBondContact O-N 2.8Å; T134-A137 PolarHBondContact O-N 3.26Å; T134-A138 PolarHBondContact O-N 2.75Å
135L98.3Very high94.8Very high0 Ų053.6 Ų53.60%026%0.264CS..Hα-helixtrans-65-36.9176-69.6168.3000111.6I9 Y26 L119 A122 A126 L131 Q132 A138 Q139I9-L135 HydrophobicContact CG2-CD2 4.16Å; Y26-L135 HydrophobicContact CD1-CD2 4.38Å; Y26-L135 HydrophobicContact CG-CD2 4.38Å; L119-L135 HydrophobicContact CD1-CB 3.93Å; A122-L135 HydrophobicContact CB-CD1 3.95Å; A126-L135 HydrophobicContact CB-CD1 4.28Å; L131-L135 WeakPolarHBondContact O-CG 3.48Å; L131-L135 PolarHBondContact O-N 3.45Å; Q132-L135 PolarHBondContact O-N 2.77Å; L135-A138 WeakPolarHBondContact O-CB 3.42Å; L135-A138 PolarHBondContact O-N 3.46Å; L135-Q139 PolarHBondContact O-N 3.25Å
136R97.7Very high93.3Very high73 Ų7356.2 Ų56.228%0.27528%0.275SS..Hα-helixtrans-68-40.1176.1-70.9-177.9-169.7-56.52.3112.2L119 E120 Q132 D133 T134 A138 Q139 Q140L119-R136 HydrophobicContact CD1-CG 4.16Å; L119-R136 HydrophobicContact CD2-CG 4.34Å; E120-R136 IonicContact OE1-CZ 3.24Å; E120-R136 IonicContact OE1-NH1 3.91Å; E120-R136 PolarHBondContact OE1-NH1 3.05Å; E120-R136 IonicContact OE1-NH2 3.4Å; E120-R136 IonicContact OE2-CZ 3.06Å; E120-R136 IonicContact OE2-NH1 2.62Å; E120-R136 PolarHBondContact OE2-NH1 2.83Å; E120-R136 IonicContact OE2-NH2 3.7Å; E120-R136 PolarHBondContact OE2-NH2 3.3Å; Q132-R136 VanDerWaalsContact O-CG 3.29Å; Q132-R136 WeakPolarHBondContact O-CG 3.23Å; Q132-R136 PolarHBondContact O-N 3.06Å; D133-R136 PolarHBondContact O-N 3.48Å; T134-R136 VanDerWaalsContact C-N 3.32Å; T134-R136 PolarHBondContact O-N 2.8Å; R136-A138 VanDerWaalsContact C-N 3.31Å; R136-A138 PolarHBondContact O-N 3.37Å; R136-Q139 PolarHBondContact O-N 2.81Å; R136-Q140 WeakPolarHBondContact O-CB 3.42Å; R136-Q140 VanDerWaalsContact O-CG 3.27Å; R136-Q140 WeakPolarHBondContact O-CG 3.48Å; R136-Q140 PolarHBondContact O-N 3.5Å
137A97.8Very high91.5Very high23 Ų2359.3 Ų59.319%0.1931%0.307CS..Hα-helixtrans-61.2-41.7173.100000111.1F76 D133 T134 Q140 H141F76-A137 HydrophobicContact CE2-CB 4.21Å; F76-A137 HydrophobicContact CZ-CB 4.46Å; D133-A137 WeakPolarHBondContact O-CB 3.18Å; D133-A137 PolarHBondContact O-N 3.3Å; T134-A137 PolarHBondContact O-N 3.26Å; A137-Q140 PolarHBondContact O-N 2.91Å; A137-H141 PolarHBondContact O-N 2.96Å
138A97.5Very high89.7Confident0 Ų059.3 Ų59.30%030%0.304CS..Hα-helixtrans-59.7-47.6174.700000111.9I9 Y26 F76 L95 T134 L135 R136 Q140 H141 L142I9-A138 HydrophobicContact CD1-CB 4.02Å; I9-A138 HydrophobicContact CG2-CB 4.25Å; Y26-A138 HydrophobicContact CE1-CB 4.33Å; F76-A138 HydrophobicContact CE1-CB 4.36Å; F76-A138 VanDerWaalsContact CE2-CA 3.44Å; F76-A138 HydrophobicContact CE2-CB 4.09Å; F76-A138 HydrophobicContact CZ-CB 3.74Å; L95-A138 HydrophobicContact CD1-CB 3.96Å; L95-A138 HydrophobicContact CD2-CB 4.41Å; T134-A138 PolarHBondContact O-N 2.75Å; L135-A138 WeakPolarHBondContact O-CB 3.42Å; L135-A138 PolarHBondContact O-N 3.46Å; R136-A138 VanDerWaalsContact C-N 3.31Å; R136-A138 PolarHBondContact O-N 3.37Å; A138-Q140 PolarHBondContact O-N 3.23Å; A138-H141 WeakPolarHBondContact O-CB 3.4Å; A138-H141 PolarHBondContact O-N 3.21Å; A138-L142 WeakPolarHBondContact O-CG 3.35Å; A138-L142 PolarHBondContact O-N 2.9Å; A138-L142 VanDerWaalsContact O-N 3.1Å
139Q96.6Very high87.1Confident18 Ų1865.7 Ų65.78%0.08433%0.334CS..Hα-helixtrans-59.1-47.9175.6-174.471.948.300111.9Y26 L119 L135 R136 H141 L142 D143Y26-Q139 VanDerWaalsContact OH-CA 3.32Å; Y26-Q139 WeakPolarHBondContact OH-CA 3.37Å; Y26-Q139 WeakPolarHBondContact OH-CB 3.38Å; Y26-Q139 PolarHBondContact OH-N 2.86Å; Y26-Q139 PolarHBondContact OH-OE1 3.31Å; L119-Q139 HydrophobicContact CD1-CB 4.36Å; L119-Q139 HydrophobicContact CD2-CB 3.78Å; L119-Q139 HydrophobicContact CD2-CG 3.81Å; L135-Q139 PolarHBondContact O-N 3.25Å; R136-Q139 PolarHBondContact O-N 2.81Å; Q139-H141 VanDerWaalsContact C-N 3.27Å; Q139-H141 PolarHBondContact O-N 3.12Å; Q139-L142 PolarHBondContact O-N 2.75Å; Q139-L142 VanDerWaalsContact O-N 3.1Å; Q139-D143 PolarHBondContact NE2-OD1 2.94Å; Q139-D143 VanDerWaalsContact O-CG 3.24Å; Q139-D143 PolarHBondContact O-N 3.15Å
140Q95.6Very high86.7Confident128 Ų12862.5 Ų62.560%0.59832%0.323SS*.Hα-helixtrans-59.8-38.1-179.5-73.9171.5-5.300112.5R136 A137 A138 D143 T144R136-Q140 WeakPolarHBondContact O-CB 3.42Å; R136-Q140 VanDerWaalsContact O-CG 3.27Å; R136-Q140 WeakPolarHBondContact O-CG 3.48Å; R136-Q140 PolarHBondContact O-N 3.5Å; A137-Q140 PolarHBondContact O-N 2.91Å; A138-Q140 PolarHBondContact O-N 3.23Å; Q140-D143 PolarHBondContact O-N 2.76Å; Q140-T144 WeakPolarHBondContact O-CB 3.1Å; Q140-T144 PolarHBondContact O-N 3.4Å; Q140-T144 VanDerWaalsContact O-N 3.09Å; Q140-T144 PolarHBondContact O-OG1 3.42Å
141H95.8Very high86.3Confident38 Ų3861.6 Ų61.618%0.17632%0.317CS..Hα-helixtrans-61.8-48.2173.6-171.384.4000111.2D74 G75 F76 A137 A138 Q139 D143 T144 E145D74-H141 PolarHBondContact O-NE2 3.19Å; D74-H141 VanDerWaalsContact O-NE2 3.14Å; G75-H141 PolarHBondContact O-CE1 3.39Å; F76-H141 HydrophobicContact CD2-CB 3.68Å; F76-H141 AromaticContact CD2-CG 3.75Å; F76-H141 HydrophobicContact CE2-CB 4.23Å; A137-H141 PolarHBondContact O-N 2.96Å; A138-H141 WeakPolarHBondContact O-CB 3.4Å; A138-H141 PolarHBondContact O-N 3.21Å; Q139-H141 VanDerWaalsContact C-N 3.27Å; Q139-H141 PolarHBondContact O-N 3.12Å; H141-D143 VanDerWaalsContact C-N 3.32Å; H141-D143 PolarHBondContact O-N 3.47Å; H141-T144 PolarHBondContact O-N 3Å; H141-E145 PolarHBondContact O-N 3.09Å; H141-E145 VanDerWaalsContact O-N 3.12Å
142L93.8Very high85.7Confident4 Ų464.6 Ų64.62%0.02133%0.333CS..Hα-helixtrans-65.6-32.1179.5-64.9173.4000113.4F11 I24 V73 L95 A138 Q139 Q146F11-L142 HydrophobicContact CD1-CD1 4.07Å; F11-L142 HydrophobicContact CD2-CD1 4.07Å; F11-L142 HydrophobicContact CE1-CD1 3.99Å; F11-L142 HydrophobicContact CE1-CD2 3.87Å; F11-L142 HydrophobicContact CE2-CD1 3.97Å; F11-L142 HydrophobicContact CE2-CD2 4.23Å; F11-L142 HydrophobicContact CG-CD1 4.1Å; F11-L142 HydrophobicContact CZ-CD1 3.92Å; F11-L142 HydrophobicContact CZ-CD2 3.56Å; F11-L142 HydrophobicContact CZ-CG 4.42Å; I24-L142 HydrophobicContact CD1-CB 4.16Å; I24-L142 HydrophobicContact CD1-CD1 3.84Å; I24-L142 HydrophobicContact CG2-CD1 4.47Å; V73-L142 HydrophobicContact CG2-CD2 4.5Å; L95-L142 HydrophobicContact CD2-CD1 4.12Å; L95-L142 HydrophobicContact CD2-CD2 3.67Å; L95-L142 HydrophobicContact CD2-CG 3.77Å; A138-L142 WeakPolarHBondContact O-CG 3.35Å; A138-L142 PolarHBondContact O-N 2.9Å; A138-L142 VanDerWaalsContact O-N 3.1Å; Q139-L142 PolarHBondContact O-N 2.75Å; Q139-L142 VanDerWaalsContact O-N 3.1Å; L142-Q146 WeakPolarHBondContact O-CG 3.49Å; L142-Q146 PolarHBondContact O-N 2.76Å; L142-Q146 PolarHBondContact O-NE2 3.31Å; L142-Q146 VanDerWaalsContact O-NE2 3.13Å
143D91.2Very high84.9Confident75 Ų7565.5 Ų65.540%0.40134%0.339SS..Hα-helixtrans-71.9-37.7176.1-65.5-15.9000111Q139 Q140 H141 Q146 G147Q139-D143 PolarHBondContact NE2-OD1 2.94Å; Q139-D143 VanDerWaalsContact O-CG 3.24Å; Q139-D143 PolarHBondContact O-N 3.15Å; Q140-D143 PolarHBondContact O-N 2.76Å; H141-D143 VanDerWaalsContact C-N 3.32Å; H141-D143 PolarHBondContact O-N 3.47Å; D143-Q146 PolarHBondContact O-N 3.43Å; D143-G147 PolarHBondContact O-N 3.45Å
144T87.4Confident84.1Confident82 Ų8265.5 Ų65.550%0.50334%0.338SS..Hα-helixtrans-68.6-37.8179.1-57.20000112.1Q140 H141 G147Q140-T144 WeakPolarHBondContact O-CB 3.1Å; Q140-T144 PolarHBondContact O-N 3.4Å; Q140-T144 VanDerWaalsContact O-N 3.09Å; Q140-T144 PolarHBondContact O-OG1 3.42Å; H141-T144 PolarHBondContact O-N 3Å; T144-G147 PolarHBondContact O-N 3.13Å
145E77.1Confident83.2Confident78 Ų7869.7 Ų69.736%0.36436%0.359SS..Hα-helixtrans-69-32.7177.2-69.9-59.3110.700112.7H141 K148H141-E145 PolarHBondContact O-N 3.09Å; H141-E145 VanDerWaalsContact O-N 3.12Å; E145-K148 PolarHBondContact O-N 3.26Å; E145-K148 IonicContact OE1-NZ 2.68Å; E145-K148 PolarHBondContact OE1-NZ 3.37Å
146Q65.9Low82.1Confident92 Ų9274.7 Ų74.743%0.4339%0.385SS..Hα-helixtrans-70.6-29.7176.6-73175.963.700113L142 D143 K148L142-Q146 WeakPolarHBondContact O-CG 3.49Å; L142-Q146 PolarHBondContact O-N 2.76Å; L142-Q146 PolarHBondContact O-NE2 3.31Å; L142-Q146 VanDerWaalsContact O-NE2 3.13Å; D143-Q146 PolarHBondContact O-N 3.43Å; Q146-K148 VanDerWaalsContact C-N 3.27Å; Q146-K148 PolarHBondContact O-N 3.49Å
147G58.4Low80.9Confident66 Ų6674.8 Ų74.868%0.6839%0.394SS*.THydrogen-bonded Turntrans-78.4-2.9177.200000115.3D143 T144D143-G147 PolarHBondContact O-N 3.45Å; T144-G147 PolarHBondContact O-N 3.13Å
148K55Low79.5Confident141 Ų14179.2 Ų79.261%0.61341%0.411SS*.THydrogen-bonded Turntrans-92.2-4.4178.7-71175.9-177169.70114E145 Q146E145-K148 PolarHBondContact O-N 3.26Å; E145-K148 IonicContact OE1-NZ 2.68Å; E145-K148 PolarHBondContact OE1-NZ 3.37Å; Q146-K148 VanDerWaalsContact C-N 3.27Å; Q146-K148 PolarHBondContact O-N 3.49Å
149H40.1Very low77.9Confident228 Ų22886.4 Ų86.4100%1.05645%0.448SS*.  trans-1090175.6-76.369.1000110.7

Retrieved 149 of 149 residues in 134.1 ms (Link to these results)

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