A0A3B3VKL9_9TELE Loading...

Oxidized purine nucleoside triphosphate hydrolase

Oxidized purine nucleoside triphosphate hydrolase which is a prominent sanitizer of the oxidized nucleotide pool. Catalyzes the hydrolysis of 2-oxo-dATP (2-hydroxy-dATP) into 2-oxo-dAMP. Also has a significant hydrolase activity toward 2-oxo-ATP, 8-oxo-dGTP and 8-oxo-dATP. Through the hydrolysis of oxidized purine nucleoside triphosphates, prevents their incorporation into DNA and the subsequent transversions A:T to C:G and G:C to T:A. Also catalyzes the hydrolysis of methylated purine nucleoside triphosphate preventing their integration into DNA. Through this antimutagenic activity protects cells from oxidative stress.

AlphaFold DB , UniProt , Accession A0A3B3VKL9, Species 9TELE (Poecilia latipinna, sailfin molly), Gene n/a, Length 156 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
1M63.3Low92.6Very high236 Ų23660.7 Ų60.7100%1.16332%0.324SS*.  0141.90-65.3-176.1-155.100106.9
2L78.4Confident93.2Very high97 Ų9755.7 Ų55.751%0.50830%0.297SS..  trans-66.9133.4174.2-67.7168.5000109T78 I80L2-T78 WeakPolarHBondContact CA-O 3.5Å; L2-T78 VanDerWaalsContact CD2-O 3.31Å; L2-T78 WeakPolarHBondContact CD2-O 3.35Å; L2-I80 HydrophobicContact CB-CG1 4.25Å; L2-I80 HydrophobicContact CD1-CD1 4.13Å; L2-I80 HydrophobicContact CD1-CG1 4.16Å
3T93.1Very high93.5Very high80 Ų8051.9 Ų51.949%0.49128%0.277SS..EExtended strand (participates in β ladder)trans-85.9166.2168.552.60000109.7T78 E79 I80T3-T78 PolarHBondContact N-O 2.82Å; T3-T78 VanDerWaalsContact N-O 3.13Å; T3-E79 WeakPolarHBondContact O-CA 3.34Å; T3-I80 PolarHBondContact O-N 2.93Å
4S94.2Very high93.8Very high70 Ų7051.6 Ų51.649%0.4927%0.273SS..EExtended strand (participates in β ladder)trans-124.2137.4175.4-173.20000110.1I80 D82S4-I80 CarbonylContact C-O 3.57Å; S4-I80 WeakPolarHBondContact CA-O 3.49Å; S4-D82 VanDerWaalsContact OG-CB 3.29Å; S4-D82 WeakPolarHBondContact OG-CB 3.37Å
5K97.5Very high94Very high64 Ų6456.5 Ų56.528%0.27831%0.309SS..EExtended strand (participates in β ladder)trans-114.2121.2173.1176178.8-75.2152.20109.3L7 K38 E79 I80 L81 D82K5-L7 HydrophobicContact CD-CD2 4.35Å; K5-L7 HydrophobicContact CG-CD2 4.29Å; K5-K38 HydrophobicContact CD-CD 4.4Å; K5-K38 HydrophobicContact CD-CG 4.35Å; K5-E79 VanDerWaalsContact CB-CD 3.43Å; K5-E79 HydrophobicContact CB-CG 3.93Å; K5-E79 WeakPolarHBondContact CB-OE2 3.25Å; K5-E79 WeakPolarHBondContact CD-OE2 3.4Å; K5-E79 VanDerWaalsContact CE-CD 3.44Å; K5-E79 WeakPolarHBondContact CE-OE1 3.39Å; K5-E79 WeakPolarHBondContact CE-OE2 3.26Å; K5-E79 VanDerWaalsContact NZ-CD 3.3Å; K5-E79 IonicContact NZ-OE1 2.8Å; K5-E79 PolarHBondContact NZ-OE1 2.87Å; K5-E79 IonicContact NZ-OE2 3.44Å; K5-E79 PolarHBondContact NZ-OE2 2.84Å; K5-I80 PolarHBondContact N-O 2.9Å; K5-L81 HydrophobicContact CB-CD2 4.4Å; K5-L81 HydrophobicContact CD-CD2 4.3Å; K5-D82 PolarHBondContact O-N 2.8Å
6L98.4Very high94.1Very high71 Ų7156.1 Ų56.137%0.37232%0.322SS..EExtended strand (participates in β ladder)trans-74.5126.3177.7-64.3176.5000110.5V39 D82L6-V39 HydrophobicContact CB-CB 3.88Å; L6-V39 HydrophobicContact CB-CG2 3.69Å; L6-V39 PolarHBondContact O-N 2.73Å; L6-V39 VanDerWaalsContact O-N 3.12Å; L6-D82 HydrophobicContact CD2-CB 4.29Å
7L98.7Very high94.4Very high29 Ų2958.3 Ų58.315%0.15232%0.324CS..EExtended strand (participates in β ladder)trans-128.1159.2176.5-64.6-177.9000110.2K5 G37 K38 L81 D82 V83 H84K5-L7 HydrophobicContact CD-CD2 4.35Å; K5-L7 HydrophobicContact CG-CD2 4.29Å; L7-G37 CarbonylContact C-O 3.54Å; L7-G37 VanDerWaalsContact CA-O 3.32Å; L7-G37 WeakPolarHBondContact CA-O 3.47Å; L7-K38 HydrophobicContact CD2-CB 4.24Å; L7-K38 HydrophobicContact CD2-CG 3.58Å; L7-L81 HydrophobicContact CD1-CB 3.83Å; L7-L81 HydrophobicContact CD1-CD1 4.05Å; L7-L81 HydrophobicContact CD1-CD2 4.2Å; L7-L81 HydrophobicContact CD1-CG 4.25Å; L7-D82 PolarHBondContact N-O 2.86Å; L7-V83 HydrophobicContact CB-CB 4.44Å; L7-V83 HydrophobicContact CB-CG2 3.88Å; L7-V83 HydrophobicContact CD1-CG2 3.96Å; L7-V83 WeakPolarHBondContact O-CA 3.46Å; L7-H84 PolarHBondContact O-N 2.91Å
8T98.8Very high94.6Very high5 Ų555.1 Ų55.13%0.03131%0.306CS..EExtended strand (participates in β ladder)trans-120.7153.8175.256.40000110.2G36 G37 V39 I45 A48 A49 H84 F86T8-G36 CarbonylContact O-C 3.51Å; T8-G36 WeakPolarHBondContact O-CA 3.36Å; T8-G37 PolarHBondContact N-O 3.42Å; T8-G37 PolarHBondContact O-N 3.23Å; T8-G37 PolarHBondContact OG1-N 2.87Å; T8-G37 PolarHBondContact OG1-O 2.95Å; T8-G37 VanDerWaalsContact OG1-O 3.12Å; T8-V39 HydrophobicContact CG2-CG2 4.02Å; T8-I45 HydrophobicContact CG2-CG2 3.84Å; T8-I45 VanDerWaalsContact CG2-O 3.31Å; T8-I45 WeakPolarHBondContact CG2-O 3.42Å; T8-A48 HydrophobicContact CG2-CB 3.96Å; T8-A49 HydrophobicContact CG2-CB 3.87Å; T8-H84 CarbonylContact C-O 3.55Å; T8-H84 WeakPolarHBondContact CA-O 3.36Å; T8-F86 HydrophobicContact CG2-CE2 4.42Å
9L98.9Very high94.8Very high16 Ų1652.2 Ų52.28%0.08429%0.29CS..EExtended strand (participates in β ladder)trans-146.5124.7171.6-175.268000109.1L11 F35 V83 H84 V85 F86 W123L9-L11 HydrophobicContact CD2-CD2 3.98Å; L9-L11 HydrophobicContact CG-CD2 3.8Å; L9-F35 CarbonylContact C-O 3.58Å; L9-V83 HydrophobicContact CB-CG1 3.76Å; L9-H84 PolarHBondContact N-O 3Å; L9-V85 HydrophobicContact CB-CG2 4.48Å; L9-V85 HydrophobicContact CD2-CG2 4.42Å; L9-V85 CarbonylContact O-C 3.47Å; L9-V85 WeakPolarHBondContact O-CA 3.46Å; L9-F86 PolarHBondContact O-N 2.71Å; L9-W123 HydrophobicContact CD2-CH2 3.94Å; L9-W123 HydrophobicContact CD2-CZ2 4.17Å
10V98.9Very high95Very high0 Ų049.6 Ų49.60%028%0.275CS..EExtended strand (participates in β ladder)trans-117.1126.2-177.8-176.90000109.8V12 G34 F35 A49 L53 L64 F86V10-V12 HydrophobicContact CG1-CG2 4.48Å; V10-G34 WeakPolarHBondContact O-CA 3.42Å; V10-F35 WeakPolarHBondContact CB-O 3.49Å; V10-F35 PolarHBondContact N-O 2.83Å; V10-F35 PolarHBondContact O-N 2.83Å; V10-A49 HydrophobicContact CG2-CB 3.76Å; V10-L53 HydrophobicContact CB-CD1 4.44Å; V10-L53 HydrophobicContact CG1-CD1 4.18Å; V10-L53 HydrophobicContact CG1-CD2 4.12Å; V10-L64 HydrophobicContact CG1-CD1 3.72Å; V10-L64 HydrophobicContact CG2-CD1 4.35Å; V10-L64 HydrophobicContact CG2-CD2 4.39Å; V10-F86 WeakPolarHBondContact CA-O 3.4Å; V10-F86 HydrophobicContact CG2-CB 4.27Å
11L98.8Very high95.2Very high0 Ų047.2 Ų47.20%026%0.262CS..EExtended strand (participates in β ladder)trans-110117.6171.8-75.7-59.5000109.6L9 I13 V18 L20 V85 F86 R87 A88 W123 F124 L127L9-L11 HydrophobicContact CD2-CD2 3.98Å; L9-L11 HydrophobicContact CG-CD2 3.8Å; L11-I13 HydrophobicContact CB-CG1 4.44Å; L11-V18 HydrophobicContact CD1-CG2 4.14Å; L11-L20 HydrophobicContact CD1-CD2 3.75Å; L11-V85 HydrophobicContact CD2-CG1 4.27Å; L11-F86 PolarHBondContact N-O 2.86Å; L11-R87 WeakPolarHBondContact O-CA 3.46Å; L11-A88 PolarHBondContact O-N 2.67Å; L11-W123 HydrophobicContact CD2-CH2 4.27Å; L11-F124 HydrophobicContact CD1-CE1 4.35Å; L11-F124 HydrophobicContact CD1-CZ 3.69Å; L11-F124 HydrophobicContact CG-CZ 4.19Å; L11-L127 HydrophobicContact CB-CD1 3.81Å; L11-L127 HydrophobicContact CD2-CD1 4.01Å; L11-L127 HydrophobicContact CG-CD1 3.64Å
12V98.8Very high96.9Very high0 Ų037.6 Ų37.60%022%0.215CC..EExtended strand (participates in β ladder)trans-89.8120.1173.4-173.70000108.6V10 L19 L53 L59 A88 Y91 W105V10-V12 HydrophobicContact CG1-CG2 4.48Å; V12-L19 HydrophobicContact CB-CB 4.16Å; V12-L19 HydrophobicContact CB-CD2 4.48Å; V12-L19 PolarHBondContact O-N 2.84Å; V12-L53 HydrophobicContact CG2-CD1 3.87Å; V12-L53 HydrophobicContact CG2-CD2 4.4Å; V12-L59 HydrophobicContact CG1-CD1 4.48Å; V12-L59 HydrophobicContact CG2-CD1 4.23Å; V12-A88 WeakPolarHBondContact CA-O 3.36Å; V12-A88 HydrophobicContact CG2-CB 4.49Å; V12-Y91 HydrophobicContact CG1-CD1 3.48Å; V12-Y91 VanDerWaalsContact CG1-CD1 3.48Å; V12-Y91 HydrophobicContact CG1-CE1 4.2Å; V12-Y91 HydrophobicContact CG1-CG 4Å; V12-W105 HydrophobicContact CG1-CH2 4.09Å
13I98.1Very high97.9Very high7 Ų735.3 Ų35.34%0.03620%0.201CC..EExtended strand (participates in β ladder)trans-120138.8-173.4-52.5180000109L11 V18 R87 A88 D89 L127L11-I13 HydrophobicContact CB-CG1 4.44Å; I13-V18 HydrophobicContact CG1-CG2 4.29Å; I13-R87 HydrophobicContact CD1-CG 3.81Å; I13-R87 HydrophobicContact CG1-CG 4.4Å; I13-A88 PolarHBondContact N-O 2.9Å; I13-D89 WeakPolarHBondContact O-CA 3.13Å; I13-L127 HydrophobicContact CD1-CD2 3.31Å; I13-L127 HydrophobicContact CD1-CG 4.09Å; I13-L127 HydrophobicContact CG1-CD2 4.44Å
14Q97.5Very high98.1Very high48 Ų4835.9 Ų35.922%0.22420%0.197CC..EExtended strand (participates in β ladder)trans-124.7165.5168.6-70.7-63.4-6700108.9G16 R17 D89 Y91 W105Q14-G16 PolarHBondContact O-N 2.92Å; Q14-R17 HydrophobicContact CB-CG 3.83Å; Q14-R17 PolarHBondContact N-O 3.01Å; Q14-R17 PolarHBondContact O-N 3.11Å; Q14-R17 VanDerWaalsContact O-N 3.11Å; Q14-D89 PolarHBondContact NE2-O 3.46Å; Q14-Y91 HydrophobicContact CG-CE1 3.85Å; Q14-W105 HydrophobicContact CB-CH2 4.32Å; Q14-W105 HydrophobicContact CB-CZ3 4.19Å; Q14-W105 HydrophobicContact CG-CH2 3.59Å; Q14-W105 HydrophobicContact CG-CZ2 4.36Å; Q14-W105 HydrophobicContact CG-CZ3 3.97Å
15P96.1Very high98.2Very high124 Ų12438.6 Ų38.681%0.80520%0.196SC*.THydrogen-bonded Turntrans-51.6115.9174-27.636.2000111.4R17P15-R17 VanDerWaalsContact C-N 3.34Å; P15-R17 PolarHBondContact O-N 2.92Å
16G96.6Very high98Very high51 Ų5138.5 Ų38.553%0.52621%0.213SC..THydrogen-bonded Turntrans79.6-1.7176.800000116.8Q14 D107 C108Q14-G16 PolarHBondContact O-N 2.92Å; G16-D107 CarbonylContact O-C 3.53Å; G16-D107 WeakPolarHBondContact O-CA 3.34Å; G16-C108 PolarHBondContact O-N 2.86Å
17R98.3Very high97.7Very high93 Ų9339.8 Ų39.835%0.35122%0.216SC..EExtended strand (participates in β ladder)trans-148.6154.9-177.764.4-179.5-173.5177.22.9114.1Q14 P15 W105 F106 C108Q14-R17 HydrophobicContact CB-CG 3.83Å; Q14-R17 PolarHBondContact N-O 3.01Å; Q14-R17 PolarHBondContact O-N 3.11Å; Q14-R17 VanDerWaalsContact O-N 3.11Å; P15-R17 VanDerWaalsContact C-N 3.34Å; P15-R17 PolarHBondContact O-N 2.92Å; R17-W105 HydrophobicContact CB-CE3 4.09Å; R17-W105 HydrophobicContact CG-CD2 4.38Å; R17-W105 HydrophobicContact CG-CE3 3.6Å; R17-W105 HydrophobicContact CG-CZ3 3.93Å; R17-F106 CarbonylContact C-O 3.53Å; R17-F106 WeakPolarHBondContact CA-O 3.48Å; R17-F106 VanDerWaalsContact CB-O 3.23Å; R17-F106 WeakPolarHBondContact CB-O 3.24Å; R17-C108 PolarHBondContact N-SG 2.98Å
18V98.8Very high97.5Very high0 Ų038.5 Ų38.50%021%0.21CC..EExtended strand (participates in β ladder)trans-125.8143.2176.261.60000110.2L11 I13 L20 F106 I111 F124L11-V18 HydrophobicContact CD1-CG2 4.14Å; I13-V18 HydrophobicContact CG1-CG2 4.29Å; V18-L20 HydrophobicContact CG1-CG 4.35Å; V18-L20 HydrophobicContact CG2-CD2 4.2Å; V18-F106 HydrophobicContact CG1-CB 4.41Å; V18-F106 PolarHBondContact N-O 2.88Å; V18-F106 PolarHBondContact O-N 2.74Å; V18-I111 HydrophobicContact CG1-CD1 4.02Å; V18-I111 HydrophobicContact CG1-CG1 3.85Å; V18-F124 HydrophobicContact CG2-CE1 4.38Å
19L98.9Very high97.5Very high0 Ų040.7 Ų40.70%023%0.228CC..EExtended strand (participates in β ladder)trans-91.4126.6173-172.971.6000109.2V12 F35 L59 P95 P103 W105V12-L19 HydrophobicContact CB-CB 4.16Å; V12-L19 HydrophobicContact CB-CD2 4.48Å; V12-L19 PolarHBondContact O-N 2.84Å; L19-F35 HydrophobicContact CB-CE2 4.39Å; L19-F35 HydrophobicContact CD2-CE2 3.71Å; L19-F35 HydrophobicContact CD2-CZ 3.99Å; L19-F35 HydrophobicContact CG-CE2 3.79Å; L19-F35 HydrophobicContact CG-CZ 3.96Å; L19-L59 HydrophobicContact CD2-CD1 3.46Å; L19-L59 VanDerWaalsContact CD2-CD1 3.46Å; L19-P95 HydrophobicContact CD1-CB 4.09Å; L19-P95 HydrophobicContact CD1-CG 4.04Å; L19-P95 HydrophobicContact CD2-CB 4.1Å; L19-P95 HydrophobicContact CD2-CG 3.97Å; L19-P103 HydrophobicContact CD1-CB 4.08Å; L19-P103 HydrophobicContact CG-CB 4.49Å; L19-W105 HydrophobicContact CB-CD2 4.12Å; L19-W105 HydrophobicContact CB-CE3 3.88Å; L19-W105 HydrophobicContact CB-CH2 3.79Å; L19-W105 HydrophobicContact CB-CZ2 4.04Å; L19-W105 HydrophobicContact CB-CZ3 3.72Å; L19-W105 HydrophobicContact CD1-CD2 3.88Å; L19-W105 HydrophobicContact CD1-CE3 4.48Å; L19-W105 HydrophobicContact CD1-CG 4.02Å; L19-W105 HydrophobicContact CD1-CZ2 4.25Å; L19-W105 HydrophobicContact CD2-CZ2 4.47Å; L19-W105 HydrophobicContact CG-CZ2 4.5Å; L19-W105 VanDerWaalsContact N-CZ3 3.33Å
20L98.9Very high97.4Very high0 Ų042.1 Ų42.10%025%0.247CC..EExtended strand (participates in β ladder)trans-122.8155.2174-58.4176.4000109.9L11 V18 W32 N33 P103 Q104 F106 I111 P112 M116 F124L11-L20 HydrophobicContact CD1-CD2 3.75Å; V18-L20 HydrophobicContact CG1-CG 4.35Å; V18-L20 HydrophobicContact CG2-CD2 4.2Å; L20-W32 HydrophobicContact CB-CB 4.4Å; L20-W32 HydrophobicContact CB-CE3 3.96Å; L20-W32 HydrophobicContact CD1-CB 4.21Å; L20-N33 CarbonylContact C-O 3.5Å; L20-N33 VanDerWaalsContact CA-O 3.27Å; L20-N33 WeakPolarHBondContact CA-O 3.13Å; L20-P103 CarbonylContact O-C 3.6Å; L20-P103 VanDerWaalsContact O-CA 3.3Å; L20-P103 WeakPolarHBondContact O-CA 3.15Å; L20-Q104 PolarHBondContact N-O 2.82Å; L20-Q104 PolarHBondContact O-N 3.4Å; L20-F106 HydrophobicContact CB-CD2 4.09Å; L20-F106 HydrophobicContact CB-CE2 4.1Å; L20-F106 HydrophobicContact CD1-CD2 3.85Å; L20-F106 HydrophobicContact CD1-CE2 4.24Å; L20-F106 HydrophobicContact CD1-CG 4.47Å; L20-F106 HydrophobicContact CG-CD2 4.11Å; L20-I111 HydrophobicContact CD1-CG2 4.48Å; L20-P112 HydrophobicContact CD1-CG 4.3Å; L20-M116 HydrophobicContact CD1-CE 4.07Å; L20-M116 HydrophobicContact CD1-SD 3.98Å; L20-M116 HydrophobicContact CD2-CE 4.38Å; L20-F124 HydrophobicContact CD2-CZ 4.01Å
21G98.8Very high97.4Very high0 Ų043.1 Ų43.10%025%0.251CS..EExtended strand (participates in β ladder)trans-108.9129.5170.800000111.1K23 W32 N33G21-K23 PolarHBondContact O-N 3.41Å; G21-W32 VanDerWaalsContact C-CE3 3.47Å; G21-W32 WeakPolarHBondContact O-CA 3.29Å; G21-N33 PolarHBondContact N-O 3.17Å; G21-N33 PolarHBondContact O-N 3.1Å
22M98.8Very high97.4Very high35 Ų3543.5 Ų43.517%0.17225%0.253CS..EExtended strand (participates in β ladder)trans-76.8116.8166.1170.55978.300107.9K24 W32 M101 R102M22-K24 PolarHBondContact O-N 3.12Å; M22-W32 HydrophobicContact CB-CD2 4.02Å; M22-W32 HydrophobicContact CB-CE3 3.76Å; M22-W32 HydrophobicContact CB-CH2 3.67Å; M22-W32 HydrophobicContact CB-CZ2 3.94Å; M22-W32 HydrophobicContact CB-CZ3 3.57Å; M22-W32 HydrophobicContact CE-CD2 4.05Å; M22-W32 HydrophobicContact CE-CG 4.16Å; M22-W32 HydrophobicContact CE-CZ2 3.96Å; M22-W32 VanDerWaalsContact CE-NE1 3.28Å; M22-W32 VanDerWaalsContact N-CZ3 3.25Å; M22-M101 WeakPolarHBondContact O-CA 3.44Å; M22-R102 HydrophobicContact CB-CB 4.36Å; M22-R102 PolarHBondContact N-O 3.2Å; M22-R102 PolarHBondContact O-N 3Å
23K98.3Very high97.4Very high48 Ų4845 Ų4521%0.20926%0.261CS..EExtended strand (participates in β ladder)trans-73.3121-179-168.7160.9-170.3169.70111.2G21 R25 F27 G30 K31 M101G21-K23 PolarHBondContact O-N 3.41Å; K23-R25 WeakPolarHBondContact CE-O 3.18Å; K23-R25 WeakPolarHBondContact CG-O 3.46Å; K23-F27 WeakPolarHBondContact CD-O 3.2Å; K23-F27 WeakPolarHBondContact CE-O 3.19Å; K23-F27 PolarHBondContact NZ-O 3.27Å; K23-G30 PolarHBondContact O-N 3.14Å; K23-K31 PolarHBondContact N-O 3.34Å; K23-M101 VanDerWaalsContact CA-SD 3.52Å; K23-M101 HydrophobicContact CB-SD 3.81Å; K23-M101 HydrophobicContact CG-SD 4.19Å
24K98.3Very high97.4Very high92 Ų9244.7 Ų44.740%0.426%0.26SS..  trans-87.2-25.4-173.8-66.2167.959.9170.90113.1M22 E97 S98 E100 R102M22-K24 PolarHBondContact O-N 3.12Å; K24-E97 WeakPolarHBondContact CE-OE1 3.38Å; K24-E97 IonicContact NZ-OE1 2.76Å; K24-E97 PolarHBondContact NZ-OE1 2.6Å; K24-S98 PolarHBondContact NZ-O 2.88Å; K24-E100 WeakPolarHBondContact CB-O 3.33Å; K24-E100 PolarHBondContact N-O 3.43Å; K24-R102 HydrophobicContact CD-CB 4.49Å
25R95.9Very high97.5Very high128 Ų12842.4 Ų42.448%0.48325%0.249SC..SBendtrans-153.8163.7-174.764.1-178-167.4173.91.2112.7K23 E100K23-R25 WeakPolarHBondContact CE-O 3.18Å; K23-R25 WeakPolarHBondContact CG-O 3.46Å; R25-E100 IonicContact CZ-OE1 3.6Å; R25-E100 IonicContact NE-OE1 3.65Å; R25-E100 IonicContact NH2-OE1 2.72Å; R25-E100 PolarHBondContact NH2-OE1 2.95Å
26G94.2Very high97.6Very high62 Ų6237.3 Ų37.364%0.63922%0.219SC*.SBendtrans75.7-160.7175.900000114.2G28 A29G26-G28 PolarHBondContact O-N 3.29Å; G26-A29 VanDerWaalsContact O-CB 3.3Å; G26-A29 WeakPolarHBondContact O-CB 3.19Å; G26-A29 PolarHBondContact O-N 3.04Å; G26-A29 VanDerWaalsContact O-N 3.09Å
27F92.3Very high97.6Very high98 Ų9835.6 Ų35.643%0.4320%0.202SC..THydrogen-bonded Turntrans-62.1122.6-177.1-179.1-106.9000111.9K23 F74 L81 W117 E142K23-F27 WeakPolarHBondContact CD-O 3.2Å; K23-F27 WeakPolarHBondContact CE-O 3.19Å; K23-F27 PolarHBondContact NZ-O 3.27Å; F27-F74 HydrophobicContact CE1-CZ 4.44Å; F27-F74 HydrophobicContact CZ-CE1 4.06Å; F27-F74 HydrophobicContact CZ-CE2 4.06Å; F27-F74 AromaticContact CZ-CZ 3.67Å; F27-F74 HydrophobicContact CZ-CZ 3.67Å; F27-L81 HydrophobicContact CE1-CD1 4.2Å; F27-W117 HydrophobicContact CD1-CH2 4.2Å; F27-W117 HydrophobicContact CD1-CZ2 4.02Å; F27-W117 AromaticContact CE1-CH2 3.48Å; F27-W117 HydrophobicContact CE1-CH2 3.48Å; F27-W117 VanDerWaalsContact CE1-CH2 3.48Å; F27-W117 AromaticContact CE1-CZ2 3.62Å; F27-W117 HydrophobicContact CE1-CZ2 3.62Å; F27-W117 HydrophobicContact CE1-CZ3 4.48Å; F27-W117 AromaticContact CE2-CH2 3.99Å; F27-W117 HydrophobicContact CE2-CH2 3.99Å; F27-W117 AromaticContact CZ-CH2 3.37Å; F27-W117 HydrophobicContact CZ-CH2 3.37Å; F27-W117 HydrophobicContact CZ-CZ2 4.02Å; F27-W117 HydrophobicContact CZ-CZ3 4.18Å; F27-E142 HydrophobicContact CE2-CG 4.29Å
28G94.1Very high97.6Very high1 Ų137.1 Ų37.11%0.0121%0.211CC..THydrogen-bonded Turntrans78.718.7-173.600000115.4G26 G30 K31 W117G26-G28 PolarHBondContact O-N 3.29Å; G28-G30 PolarHBondContact O-N 2.89Å; G28-K31 WeakPolarHBondContact O-CB 3.41Å; G28-K31 PolarHBondContact O-N 3.19Å; G28-K31 VanDerWaalsContact O-N 3.16Å; G28-W117 VanDerWaalsContact CA-CZ2 3.48Å
29A97.4Very high97.6Very high51 Ų5138.6 Ų38.642%0.42122%0.219SC..THydrogen-bonded Turntrans-56137.8173.500000111.5G26 K31G26-A29 VanDerWaalsContact O-CB 3.3Å; G26-A29 WeakPolarHBondContact O-CB 3.19Å; G26-A29 PolarHBondContact O-N 3.04Å; G26-A29 VanDerWaalsContact O-N 3.09Å; A29-K31 VanDerWaalsContact C-N 3.33Å
30G97.9Very high97.5Very high47 Ų4743.5 Ų43.549%0.48524%0.242SC..THydrogen-bonded Turntrans86-2.5-175.200000114.9K23 G28K23-G30 PolarHBondContact O-N 3.14Å; G28-G30 PolarHBondContact O-N 2.89Å
31K98.6Very high97.5Very high20 Ų2050.1 Ų50.19%0.08729%0.286CS..  trans-100143.6173.6-65.3176.9172.8167.60111.5K23 G28 A29 Q115 W117 E142 D143K23-K31 PolarHBondContact N-O 3.34Å; G28-K31 WeakPolarHBondContact O-CB 3.41Å; G28-K31 PolarHBondContact O-N 3.19Å; G28-K31 VanDerWaalsContact O-N 3.16Å; A29-K31 VanDerWaalsContact C-N 3.33Å; K31-Q115 CarbonylContact C-O 3.52Å; K31-Q115 VanDerWaalsContact CA-O 3.24Å; K31-Q115 WeakPolarHBondContact CA-O 3.5Å; K31-W117 HydrophobicContact CD-CD2 3.84Å; K31-W117 HydrophobicContact CD-CE3 4.32Å; K31-W117 HydrophobicContact CD-CG 4.09Å; K31-W117 HydrophobicContact CD-CZ2 4.25Å; K31-E142 PolarHBondContact NZ-O 2.91Å; K31-E142 IonicContact NZ-OE2 3.7Å; K31-D143 WeakPolarHBondContact CE-OD1 3.36Å; K31-D143 IonicContact NZ-OD1 3.6Å; K31-D143 PolarHBondContact NZ-OD1 3.31Å
32W98.8Very high97.4Very high9 Ų954.3 Ų54.33%0.03433%0.328CS..EExtended strand (participates in β ladder)trans-76.6137.6164.4-67.699.4000109.7L20 G21 M22 R102 Q104 F106 P112 Q115 M116L20-W32 HydrophobicContact CB-CB 4.4Å; L20-W32 HydrophobicContact CB-CE3 3.96Å; L20-W32 HydrophobicContact CD1-CB 4.21Å; G21-W32 VanDerWaalsContact C-CE3 3.47Å; G21-W32 WeakPolarHBondContact O-CA 3.29Å; M22-W32 HydrophobicContact CB-CD2 4.02Å; M22-W32 HydrophobicContact CB-CE3 3.76Å; M22-W32 HydrophobicContact CB-CH2 3.67Å; M22-W32 HydrophobicContact CB-CZ2 3.94Å; M22-W32 HydrophobicContact CB-CZ3 3.57Å; M22-W32 HydrophobicContact CE-CD2 4.05Å; M22-W32 HydrophobicContact CE-CG 4.16Å; M22-W32 HydrophobicContact CE-CZ2 3.96Å; M22-W32 VanDerWaalsContact CE-NE1 3.28Å; M22-W32 VanDerWaalsContact N-CZ3 3.25Å; W32-R102 WeakPolarHBondContact CZ3-O 3.38Å; W32-Q104 HydrophobicContact CH2-CB 3.59Å; W32-Q104 HydrophobicContact CH2-CG 4.27Å; W32-Q104 VanDerWaalsContact CH2-OE1 3.3Å; W32-Q104 HydrophobicContact CZ3-CB 3.58Å; W32-F106 AromaticContact CD2-CE2 3.91Å; W32-F106 HydrophobicContact CD2-CE2 3.91Å; W32-F106 AromaticContact CD2-CZ 3.83Å; W32-F106 HydrophobicContact CD2-CZ 3.83Å; W32-F106 AromaticContact CE2-CZ 3.64Å; W32-F106 AromaticContact CE3-CE2 3.67Å; W32-F106 HydrophobicContact CE3-CE2 3.67Å; W32-F106 HydrophobicContact CE3-CZ 4.01Å; W32-F106 HydrophobicContact CH2-CE2 4.06Å; W32-F106 AromaticContact CH2-CZ 3.88Å; W32-F106 HydrophobicContact CH2-CZ 3.88Å; W32-F106 HydrophobicContact CZ2-CE2 4.26Å; W32-F106 AromaticContact CZ2-CZ 3.68Å; W32-F106 HydrophobicContact CZ2-CZ 3.68Å; W32-F106 AromaticContact CZ3-CE2 3.76Å; W32-F106 HydrophobicContact CZ3-CE2 3.76Å; W32-F106 HydrophobicContact CZ3-CZ 4.04Å; W32-P112 HydrophobicContact CB-CG 4.2Å; W32-P112 HydrophobicContact CG-CG 3.88Å; W32-Q115 PolarHBondContact N-O 3.09Å; W32-Q115 VanDerWaalsContact NE1-OE1 3.11Å; W32-M116 HydrophobicContact CB-CG 3.8Å; W32-M116 WeakPolarHBondContact O-CG 3.47Å
33N98.7Very high97.3Very high30 Ų3054.5 Ų54.516%0.1633%0.329CS..EExtended strand (participates in β ladder)trans-151.6176.1177-153.4-11.2000111.6L20 G21L20-N33 CarbonylContact C-O 3.5Å; L20-N33 VanDerWaalsContact CA-O 3.27Å; L20-N33 WeakPolarHBondContact CA-O 3.13Å; G21-N33 PolarHBondContact N-O 3.17Å; G21-N33 PolarHBondContact O-N 3.1Å
34G98.6Very high97.3Very high2 Ų255.9 Ų55.92%0.02134%0.342CS..  trans-68.9-179158.700000112.2V10 M101V10-G34 WeakPolarHBondContact O-CA 3.42Å; G34-M101 WeakPolarHBondContact O-CE 3.41Å
35F98.8Very high97.3Very high0 Ų053.8 Ų53.80%033%0.334CS..BIsolated β-bridgetrans-101.9136.8-177.2-54.3-80.7000110.4L9 V10 L19 L53 E56 M101 P103L9-F35 CarbonylContact C-O 3.58Å; V10-F35 WeakPolarHBondContact CB-O 3.49Å; V10-F35 PolarHBondContact N-O 2.83Å; V10-F35 PolarHBondContact O-N 2.83Å; L19-F35 HydrophobicContact CB-CE2 4.39Å; L19-F35 HydrophobicContact CD2-CE2 3.71Å; L19-F35 HydrophobicContact CD2-CZ 3.99Å; L19-F35 HydrophobicContact CG-CE2 3.79Å; L19-F35 HydrophobicContact CG-CZ 3.96Å; F35-L53 HydrophobicContact CB-CD1 3.91Å; F35-L53 HydrophobicContact CD2-CD1 3.75Å; F35-L53 HydrophobicContact CG-CD1 4.01Å; F35-E56 WeakPolarHBondContact CA-OE2 3.3Å; F35-E56 HydrophobicContact CB-CB 4.45Å; F35-E56 WeakPolarHBondContact CB-OE2 3.32Å; F35-E56 HydrophobicContact CD1-CB 3.82Å; F35-M101 HydrophobicContact CD1-CB 4.48Å; F35-M101 HydrophobicContact CD1-CE 4.23Å; F35-M101 HydrophobicContact CD1-CG 4.4Å; F35-M101 HydrophobicContact CE1-CB 4.26Å; F35-P103 HydrophobicContact CE1-CB 4.43Å; F35-P103 HydrophobicContact CE1-CG 4.13Å; F35-P103 HydrophobicContact CZ-CB 4.06Å; F35-P103 HydrophobicContact CZ-CG 4.23Å
36G98.3Very high97.5Very high17 Ų1751.5 Ų51.518%0.17533%0.329CS..  trans160.2163.2-176.500000115T8 E56T8-G36 CarbonylContact O-C 3.51Å; T8-G36 WeakPolarHBondContact O-CA 3.36Å; G36-E56 PolarHBondContact N-OE2 2.79Å
37G97.6Very high97.7Very high15 Ų1553.5 Ų53.516%0.15532%0.322CS..  trans-162.2-158.2-173.600000112.9L7 T8 E52L7-G37 CarbonylContact C-O 3.54Å; L7-G37 VanDerWaalsContact CA-O 3.32Å; L7-G37 WeakPolarHBondContact CA-O 3.47Å; T8-G37 PolarHBondContact N-O 3.42Å; T8-G37 PolarHBondContact O-N 3.23Å; T8-G37 PolarHBondContact OG1-N 2.87Å; T8-G37 PolarHBondContact OG1-O 2.95Å; T8-G37 VanDerWaalsContact OG1-O 3.12Å; G37-E52 VanDerWaalsContact CA-CD 3.49Å
38K98.1Very high98Very high125 Ų12548.8 Ų48.854%0.54330%0.301SS..BIsolated β-bridgetrans-76.6142.3-172.9-65.7173.1-173.7169.10110.9K5 L7 Q40 R51K5-K38 HydrophobicContact CD-CD 4.4Å; K5-K38 HydrophobicContact CD-CG 4.35Å; L7-K38 HydrophobicContact CD2-CB 4.24Å; L7-K38 HydrophobicContact CD2-CG 3.58Å; K38-Q40 PolarHBondContact O-N 3.17Å; K38-R51 PolarHBondContact O-NH2 2.83Å
39V98.5Very high98.2Very high30 Ų3048.8 Ų48.818%0.18230%0.301CS..PPolyproline II helixtrans-77.6120.1166.4-171.80000108.8L6 T8 E43 I45 A48L6-V39 HydrophobicContact CB-CB 3.88Å; L6-V39 HydrophobicContact CB-CG2 3.69Å; L6-V39 PolarHBondContact O-N 2.73Å; L6-V39 VanDerWaalsContact O-N 3.12Å; T8-V39 HydrophobicContact CG2-CG2 4.02Å; V39-E43 WeakPolarHBondContact CA-OE1 3.46Å; V39-E43 HydrophobicContact CG1-CG 3.92Å; V39-I45 HydrophobicContact CG2-CG1 4.29Å; V39-A48 HydrophobicContact CB-CB 4.22Å; V39-A48 HydrophobicContact CG1-CB 4.18Å; V39-A48 HydrophobicContact CG2-CB 3.87Å
40Q97.6Very high98.3Very high103 Ų10349.8 Ų49.848%0.48129%0.293SS..PPolyproline II helixtrans-81.7160.5179.5-57.9-174.814.700111.7K38 G42 E43K38-Q40 PolarHBondContact O-N 3.17Å; Q40-G42 PolarHBondContact O-N 2.78Å; Q40-E43 HydrophobicContact CB-CG 3.88Å; Q40-E43 PolarHBondContact N-OE1 3.35Å; Q40-E43 VanDerWaalsContact O-CG 3.23Å; Q40-E43 WeakPolarHBondContact O-CG 3.46Å; Q40-E43 PolarHBondContact O-N 2.83Å
41P97Very high98.3Very high140 Ų14049.7 Ų49.791%0.90928%0.278SS*.THydrogen-bonded Turntrans-61.1124.8173.9-23.134.7000111.8
42G97.1Very high98.3Very high87 Ų8749.7 Ų49.790%0.89728%0.279SS*.THydrogen-bonded Turntrans93.5-7175.800000115.4Q40Q40-G42 PolarHBondContact O-N 2.78Å
43E97.2Very high98.3Very high39 Ų3949.3 Ų49.318%0.18228%0.277CS..  trans-97.4146.9169.359.3177.4-160.800111.6V39 Q40 E47 A48 R51V39-E43 WeakPolarHBondContact CA-OE1 3.46Å; V39-E43 HydrophobicContact CG1-CG 3.92Å; Q40-E43 HydrophobicContact CB-CG 3.88Å; Q40-E43 PolarHBondContact N-OE1 3.35Å; Q40-E43 VanDerWaalsContact O-CG 3.23Å; Q40-E43 WeakPolarHBondContact O-CG 3.46Å; Q40-E43 PolarHBondContact O-N 2.83Å; E43-E47 HydrophobicContact CB-CB 4.13Å; E43-A48 HydrophobicContact CG-CB 4.22Å; E43-A48 WeakPolarHBondContact OE1-CB 3.5Å; E43-R51 IonicContact OE1-CZ 2.77Å; E43-R51 IonicContact OE1-NE 3.21Å; E43-R51 IonicContact OE1-NH2 3.58Å; E43-R51 PolarHBondContact OE1-NH2 3.12Å; E43-R51 IonicContact OE2-CZ 2.79Å; E43-R51 IonicContact OE2-NE 2.6Å; E43-R51 PolarHBondContact OE2-NE 2.74Å; E43-R51 IonicContact OE2-NH2 2.84Å; E43-R51 PolarHBondContact OE2-NH2 3.49Å
44T98.5Very high98.3Very high78 Ų7852 Ų5248%0.47929%0.291SS..  trans-71.8161.3164.664.70000110.3E46 E47 A48T44-E46 VanDerWaalsContact C-N 3.25Å; T44-E46 PolarHBondContact O-N 3.1Å; T44-E47 WeakPolarHBondContact CB-OE2 3.4Å; T44-E47 WeakPolarHBondContact CG2-OE2 3.29Å; T44-E47 PolarHBondContact N-OE2 2.93Å; T44-E47 PolarHBondContact O-N 3.21Å; T44-E47 WeakPolarHBondContact OG1-CB 3.42Å; T44-E47 VanDerWaalsContact OG1-CD 3.23Å; T44-E47 WeakPolarHBondContact OG1-CG 3.41Å; T44-E47 PolarHBondContact OG1-N 2.73Å; T44-E47 PolarHBondContact OG1-OE2 2.92Å; T44-A48 PolarHBondContact O-N 2.92Å
45I98.6Very high98.3Very high47 Ų4757.3 Ų57.324%0.24132%0.316CS..Hα-helixtrans-60.5-37.8177.6-58.2174.8000111.1T8 V39 A49 H84 F86T8-I45 HydrophobicContact CG2-CG2 3.84Å; T8-I45 VanDerWaalsContact CG2-O 3.31Å; T8-I45 WeakPolarHBondContact CG2-O 3.42Å; V39-I45 HydrophobicContact CG2-CG1 4.29Å; I45-A49 WeakPolarHBondContact O-CB 3.43Å; I45-A49 PolarHBondContact O-N 2.9Å; I45-H84 HydrophobicContact CG2-CB 3.55Å; I45-F86 HydrophobicContact CG2-CE2 3.9Å; I45-F86 HydrophobicContact CG2-CZ 3.91Å
46E98.7Very high98.3Very high80 Ų8057.6 Ų57.637%0.37432%0.317SS..Hα-helixtrans-71.4-38.4178.8-166.7-176.6144.500112T44 A49 R50 L64 F86T44-E46 VanDerWaalsContact C-N 3.25Å; T44-E46 PolarHBondContact O-N 3.1Å; E46-A49 PolarHBondContact O-N 2.78Å; E46-R50 VanDerWaalsContact O-CG 3.3Å; E46-R50 WeakPolarHBondContact O-CG 3.21Å; E46-R50 PolarHBondContact O-N 2.92Å; E46-R50 IonicContact OE1-CZ 3.83Å; E46-R50 VanDerWaalsContact OE1-CZ 3.24Å; E46-R50 IonicContact OE1-NE 2.75Å; E46-R50 PolarHBondContact OE1-NE 2.84Å; E46-R50 IonicContact OE1-NH2 3.21Å; E46-R50 PolarHBondContact OE1-NH2 3Å; E46-L64 HydrophobicContact CG-CD2 4.11Å; E46-F86 HydrophobicContact CG-CE1 4.43Å
47E98.7Very high98.3Very high104 Ų10456.8 Ų56.849%0.48631%0.309SS..Hα-helixtrans-60.9-44.9173.3-76164.1151.900111.3E43 T44 A49 R50 R51E43-E47 HydrophobicContact CB-CB 4.13Å; T44-E47 WeakPolarHBondContact CB-OE2 3.4Å; T44-E47 WeakPolarHBondContact CG2-OE2 3.29Å; T44-E47 PolarHBondContact N-OE2 2.93Å; T44-E47 PolarHBondContact O-N 3.21Å; T44-E47 WeakPolarHBondContact OG1-CB 3.42Å; T44-E47 VanDerWaalsContact OG1-CD 3.23Å; T44-E47 WeakPolarHBondContact OG1-CG 3.41Å; T44-E47 PolarHBondContact OG1-N 2.73Å; T44-E47 PolarHBondContact OG1-OE2 2.92Å; E47-A49 PolarHBondContact O-N 3.06Å; E47-R50 PolarHBondContact O-N 3.22Å; E47-R51 WeakPolarHBondContact O-CB 3.3Å; E47-R51 PolarHBondContact O-N 2.86Å
48A98.8Very high98.4Very high0 Ų057.6 Ų57.60%032%0.317CS..Hα-helixtrans-57.5-47.9174.400000111.6T8 V39 E43 T44 R50 R51 E52T8-A48 HydrophobicContact CG2-CB 3.96Å; V39-A48 HydrophobicContact CB-CB 4.22Å; V39-A48 HydrophobicContact CG1-CB 4.18Å; V39-A48 HydrophobicContact CG2-CB 3.87Å; E43-A48 HydrophobicContact CG-CB 4.22Å; E43-A48 WeakPolarHBondContact OE1-CB 3.5Å; T44-A48 PolarHBondContact O-N 2.92Å; A48-R50 VanDerWaalsContact C-N 3.31Å; A48-R50 PolarHBondContact O-N 2.91Å; A48-R51 PolarHBondContact O-N 2.88Å; A48-E52 WeakPolarHBondContact O-CB 3.32Å; A48-E52 WeakPolarHBondContact O-CG 3.39Å; A48-E52 PolarHBondContact O-N 3.14Å
49A98.8Very high98.4Very high0 Ų051.7 Ų51.70%029%0.292CS..Hα-helixtrans-60.8-40.1-179.600000112.2T8 V10 I45 E46 E47 L53 L64 F86T8-A49 HydrophobicContact CG2-CB 3.87Å; V10-A49 HydrophobicContact CG2-CB 3.76Å; I45-A49 WeakPolarHBondContact O-CB 3.43Å; I45-A49 PolarHBondContact O-N 2.9Å; E46-A49 PolarHBondContact O-N 2.78Å; E47-A49 PolarHBondContact O-N 3.06Å; A49-L53 WeakPolarHBondContact O-CB 3.4Å; A49-L53 PolarHBondContact O-N 3.48Å; A49-L53 VanDerWaalsContact O-N 3.1Å; A49-L64 HydrophobicContact CB-CD2 3.71Å; A49-F86 HydrophobicContact CB-CD2 3.83Å; A49-F86 HydrophobicContact CB-CE2 3.84Å
50R98.8Very high98.4Very high72 Ų7253.2 Ų53.227%0.27230%0.301SS..Hα-helixtrans-69.2-41.4177.2-69.7167.7179.2-80.23.4112.1E46 E47 A48 L54 V61 D62 L64E46-R50 VanDerWaalsContact O-CG 3.3Å; E46-R50 WeakPolarHBondContact O-CG 3.21Å; E46-R50 PolarHBondContact O-N 2.92Å; E46-R50 IonicContact OE1-CZ 3.83Å; E46-R50 VanDerWaalsContact OE1-CZ 3.24Å; E46-R50 IonicContact OE1-NE 2.75Å; E46-R50 PolarHBondContact OE1-NE 2.84Å; E46-R50 IonicContact OE1-NH2 3.21Å; E46-R50 PolarHBondContact OE1-NH2 3Å; E47-R50 PolarHBondContact O-N 3.22Å; A48-R50 VanDerWaalsContact C-N 3.31Å; A48-R50 PolarHBondContact O-N 2.91Å; R50-L54 PolarHBondContact O-N 2.88Å; R50-V61 PolarHBondContact NH1-O 2.85Å; R50-D62 PolarHBondContact NH1-O 2.9Å; R50-D62 PolarHBondContact NH2-O 2.88Å; R50-L64 HydrophobicContact CG-CD2 4.32Å
51R98.8Very high98.4Very high45 Ų4548.8 Ų48.817%0.1728%0.281CS..Hα-helixtrans-61.6-52.8176.9176.6-179.65763.96.9110.9K38 E43 E47 A48 L53 L54 E55K38-R51 PolarHBondContact O-NH2 2.83Å; E43-R51 IonicContact OE1-CZ 2.77Å; E43-R51 IonicContact OE1-NE 3.21Å; E43-R51 IonicContact OE1-NH2 3.58Å; E43-R51 PolarHBondContact OE1-NH2 3.12Å; E43-R51 IonicContact OE2-CZ 2.79Å; E43-R51 IonicContact OE2-NE 2.6Å; E43-R51 PolarHBondContact OE2-NE 2.74Å; E43-R51 IonicContact OE2-NH2 2.84Å; E43-R51 PolarHBondContact OE2-NH2 3.49Å; E47-R51 WeakPolarHBondContact O-CB 3.3Å; E47-R51 PolarHBondContact O-N 2.86Å; A48-R51 PolarHBondContact O-N 2.88Å; R51-L53 PolarHBondContact O-N 3.1Å; R51-L54 WeakPolarHBondContact O-CB 3.36Å; R51-L54 PolarHBondContact O-N 3.16Å; R51-L54 VanDerWaalsContact O-N 3.15Å; R51-E55 WeakPolarHBondContact CD-OE1 3.48Å; R51-E55 HydrophobicContact CG-CG 4.43Å; R51-E55 WeakPolarHBondContact CG-OE1 3.4Å; R51-E55 IonicContact NH1-OE1 3.57Å; R51-E55 IonicContact NH1-OE2 3.58Å; R51-E55 WeakPolarHBondContact O-CG 3.5Å; R51-E55 PolarHBondContact O-N 2.96Å
52E98.7Very high98.4Very high20 Ų2047.1 Ų47.19%0.09326%0.264CS..Hα-helixtrans-62.6-41.5-178.9-63.5-76.5174.200111.6G37 A48 L54 E55 E56G37-E52 VanDerWaalsContact CA-CD 3.49Å; A48-E52 WeakPolarHBondContact O-CB 3.32Å; A48-E52 WeakPolarHBondContact O-CG 3.39Å; A48-E52 PolarHBondContact O-N 3.14Å; E52-L54 VanDerWaalsContact C-N 3.3Å; E52-L54 PolarHBondContact O-N 3.17Å; E52-E55 PolarHBondContact O-N 3.29Å; E52-E56 WeakPolarHBondContact O-CB 3.31Å; E52-E56 WeakPolarHBondContact O-CG 3.41Å; E52-E56 PolarHBondContact O-N 2.67Å
53L98.8Very high98.4Very high1 Ų147.5 Ų47.51%0.00525%0.249CC..Hα-helixtrans-57-44.3174.3178.767.9000111.8V10 V12 F35 A49 R51 S57 L59 V61V10-L53 HydrophobicContact CB-CD1 4.44Å; V10-L53 HydrophobicContact CG1-CD1 4.18Å; V10-L53 HydrophobicContact CG1-CD2 4.12Å; V12-L53 HydrophobicContact CG2-CD1 3.87Å; V12-L53 HydrophobicContact CG2-CD2 4.4Å; F35-L53 HydrophobicContact CB-CD1 3.91Å; F35-L53 HydrophobicContact CD2-CD1 3.75Å; F35-L53 HydrophobicContact CG-CD1 4.01Å; A49-L53 WeakPolarHBondContact O-CB 3.4Å; A49-L53 PolarHBondContact O-N 3.48Å; A49-L53 VanDerWaalsContact O-N 3.1Å; R51-L53 PolarHBondContact O-N 3.1Å; L53-S57 WeakPolarHBondContact CD1-OG 3.38Å; L53-S57 WeakPolarHBondContact O-CB 3.21Å; L53-S57 PolarHBondContact O-N 2.78Å; L53-S57 VanDerWaalsContact O-N 3.08Å; L53-S57 PolarHBondContact O-OG 2.76Å; L53-L59 HydrophobicContact CD1-CB 4.43Å; L53-L59 HydrophobicContact CD2-CB 4.41Å; L53-L59 HydrophobicContact CG-CB 4.23Å; L53-V61 HydrophobicContact CD2-CB 4.45Å; L53-V61 HydrophobicContact CD2-CG1 3.58Å; L53-V61 HydrophobicContact CD2-CG2 4.05Å
54L98.7Very high98.5Very high86 Ų8646.2 Ų46.245%0.4524%0.244SC..Hα-helixtrans-66.2-47.8178.6175.759.9000111.6R50 R51 E52 G58 L59 T60R50-L54 PolarHBondContact O-N 2.88Å; R51-L54 WeakPolarHBondContact O-CB 3.36Å; R51-L54 PolarHBondContact O-N 3.16Å; R51-L54 VanDerWaalsContact O-N 3.15Å; E52-L54 VanDerWaalsContact C-N 3.3Å; E52-L54 PolarHBondContact O-N 3.17Å; L54-G58 VanDerWaalsContact O-CA 3.26Å; L54-G58 WeakPolarHBondContact O-CA 3.49Å; L54-G58 PolarHBondContact O-N 2.91Å; L54-L59 VanDerWaalsContact CA-O 3.28Å; L54-L59 WeakPolarHBondContact CA-O 3.3Å; L54-L59 PolarHBondContact N-O 3.01Å; L54-T60 HydrophobicContact CD1-CG2 3.89Å; L54-T60 HydrophobicContact CD2-CG2 4.42Å
55E98.3Very high98.4Very high114 Ų11446.2 Ų46.253%0.53324%0.241SC..Hα-helixtrans-62.3-42.9-178.6-72.4176.1-162.600112.2R51 E52R51-E55 WeakPolarHBondContact CD-OE1 3.48Å; R51-E55 HydrophobicContact CG-CG 4.43Å; R51-E55 WeakPolarHBondContact CG-OE1 3.4Å; R51-E55 IonicContact NH1-OE1 3.57Å; R51-E55 IonicContact NH1-OE2 3.58Å; R51-E55 WeakPolarHBondContact O-CG 3.5Å; R51-E55 PolarHBondContact O-N 2.96Å; E52-E55 PolarHBondContact O-N 3.29Å
56E98.6Very high98.4Very high6 Ų647.4 Ų47.43%0.02824%0.244CC..Hα-helixtrans-86.9-27.4-172.9-67.1-169.3140.900114.2F35 G36 E52 S98 M101F35-E56 WeakPolarHBondContact CA-OE2 3.3Å; F35-E56 HydrophobicContact CB-CB 4.45Å; F35-E56 WeakPolarHBondContact CB-OE2 3.32Å; F35-E56 HydrophobicContact CD1-CB 3.82Å; G36-E56 PolarHBondContact N-OE2 2.79Å; E52-E56 WeakPolarHBondContact O-CB 3.31Å; E52-E56 WeakPolarHBondContact O-CG 3.41Å; E52-E56 PolarHBondContact O-N 2.67Å; E56-S98 PolarHBondContact O-OG 2.75Å; E56-M101 HydrophobicContact CB-CB 4.22Å; E56-M101 HydrophobicContact CB-CG 4Å; E56-M101 HydrophobicContact CG-CG 4.18Å
57S98.7Very high98.4Very high0 Ų044 Ų440%023%0.229CC..Hα-helixtrans-126.3-10.7-172.478.60000115.5L53 L59 P95 T96L53-S57 WeakPolarHBondContact CD1-OG 3.38Å; L53-S57 WeakPolarHBondContact O-CB 3.21Å; L53-S57 PolarHBondContact O-N 2.78Å; L53-S57 VanDerWaalsContact O-N 3.08Å; L53-S57 PolarHBondContact O-OG 2.76Å; S57-L59 PolarHBondContact O-N 2.88Å; S57-L59 WeakPolarHBondContact OG-CB 3.36Å; S57-L59 WeakPolarHBondContact OG-CG 3.46Å; S57-L59 PolarHBondContact OG-N 3.14Å; S57-P95 CarbonylContact O-C 3.6Å; S57-P95 WeakPolarHBondContact O-CA 3.13Å; S57-T96 PolarHBondContact O-N 2.82Å
58G98.6Very high98.4Very high33 Ų3339.1 Ų39.134%0.3421%0.205SC..SBendtrans74.14-173.100000114.7L54L54-G58 VanDerWaalsContact O-CA 3.26Å; L54-G58 WeakPolarHBondContact O-CA 3.49Å; L54-G58 PolarHBondContact O-N 2.91Å
59L98.8Very high98.4Very high0 Ų040.4 Ų40.40%021%0.213CC..  trans-93.3147.6-176.8-60.4-173.2000112.8V12 L19 L53 L54 S57 Y91 P95V12-L59 HydrophobicContact CG1-CD1 4.48Å; V12-L59 HydrophobicContact CG2-CD1 4.23Å; L19-L59 HydrophobicContact CD2-CD1 3.46Å; L19-L59 VanDerWaalsContact CD2-CD1 3.46Å; L53-L59 HydrophobicContact CD1-CB 4.43Å; L53-L59 HydrophobicContact CD2-CB 4.41Å; L53-L59 HydrophobicContact CG-CB 4.23Å; L54-L59 VanDerWaalsContact CA-O 3.28Å; L54-L59 WeakPolarHBondContact CA-O 3.3Å; L54-L59 PolarHBondContact N-O 3.01Å; S57-L59 PolarHBondContact O-N 2.88Å; S57-L59 WeakPolarHBondContact OG-CB 3.36Å; S57-L59 WeakPolarHBondContact OG-CG 3.46Å; S57-L59 PolarHBondContact OG-N 3.14Å; L59-Y91 HydrophobicContact CD1-CD2 3.96Å; L59-Y91 HydrophobicContact CD1-CE2 4.5Å; L59-Y91 HydrophobicContact CD1-CG 4.16Å; L59-Y91 HydrophobicContact CD2-CD2 3.71Å; L59-Y91 HydrophobicContact CD2-CE2 4.14Å; L59-Y91 HydrophobicContact CG-CD2 4.39Å; L59-P95 HydrophobicContact CD1-CG 4.29Å; L59-P95 HydrophobicContact CD2-CG 4.19Å
60T98.8Very high98.4Very high62 Ų6240.5 Ų40.538%0.3821%0.213SC..BIsolated β-bridgetrans-120.4156.9165.357.60000110.3L54 Y91 K92L54-T60 HydrophobicContact CD1-CG2 3.89Å; L54-T60 HydrophobicContact CD2-CG2 4.42Å; T60-Y91 CarbonylContact O-C 3.59Å; T60-Y91 VanDerWaalsContact O-CA 3.31Å; T60-Y91 WeakPolarHBondContact O-CA 3.38Å; T60-K92 PolarHBondContact N-O 3.12Å; T60-K92 PolarHBondContact O-N 3.23Å
61V98.4Very high98.4Very high10 Ų1041.2 Ų41.26%0.06122%0.218CC..  trans-135.2146.8-179.4-63.30000109R50 L53 L64 A88 R90R50-V61 PolarHBondContact NH1-O 2.85Å; L53-V61 HydrophobicContact CD2-CB 4.45Å; L53-V61 HydrophobicContact CD2-CG1 3.58Å; L53-V61 HydrophobicContact CD2-CG2 4.05Å; V61-L64 HydrophobicContact CG2-CB 4.37Å; V61-L64 HydrophobicContact CG2-CD1 4.15Å; V61-A88 HydrophobicContact CB-CB 4.28Å; V61-A88 HydrophobicContact CG1-CB 3.66Å; V61-R90 WeakPolarHBondContact CG1-O 3.48Å
62D96.7Very high98.4Very high105 Ų10540.2 Ų40.256%0.56122%0.215SC*.SBendtrans-88-47.1175.4-66.4-30.5000110.3R50 K92R50-D62 PolarHBondContact NH1-O 2.9Å; R50-D62 PolarHBondContact NH2-O 2.88Å; D62-K92 IonicContact OD1-NZ 3.75Å; D62-K92 PolarHBondContact OD1-NZ 2.86Å; D62-K92 WeakPolarHBondContact OD2-CE 3.43Å; D62-K92 IonicContact OD2-NZ 2.88Å; D62-K92 PolarHBondContact OD2-NZ 3.13Å
63V97.6Very high98.4Very high96 Ų9640.9 Ų40.958%0.58222%0.218SC*.  trans-111.9131.7179.8-179.50000109.2
64L97.4Very high98.3Very high12 Ų1241.8 Ų41.86%0.06322%0.222CC..  trans-128.2112.5177.3-168.369.2000108.8V10 E46 A49 R50 V61 F86 A88V10-L64 HydrophobicContact CG1-CD1 3.72Å; V10-L64 HydrophobicContact CG2-CD1 4.35Å; V10-L64 HydrophobicContact CG2-CD2 4.39Å; E46-L64 HydrophobicContact CG-CD2 4.11Å; A49-L64 HydrophobicContact CB-CD2 3.71Å; R50-L64 HydrophobicContact CG-CD2 4.32Å; V61-L64 HydrophobicContact CG2-CB 4.37Å; V61-L64 HydrophobicContact CG2-CD1 4.15Å; L64-F86 HydrophobicContact CD1-CB 3.65Å; L64-F86 HydrophobicContact CD1-CG 4.38Å; L64-F86 HydrophobicContact CD2-CB 3.79Å; L64-F86 HydrophobicContact CD2-CD1 3.58Å; L64-F86 HydrophobicContact CD2-CD2 4.22Å; L64-F86 HydrophobicContact CD2-CE1 4.14Å; L64-F86 HydrophobicContact CD2-CG 3.61Å; L64-F86 HydrophobicContact CG-CB 3.58Å; L64-F86 HydrophobicContact CG-CD1 3.59Å; L64-F86 HydrophobicContact CG-CE1 4.48Å; L64-F86 HydrophobicContact CG-CG 3.79Å; L64-A88 HydrophobicContact CD1-CB 4.08Å
65D98.1Very high98.2Very high77 Ų7741.1 Ų41.141%0.41222%0.222SC..EExtended strand (participates in β ladder)trans-89.9117.4-176.4-66.3-49.8000109.8I67 F86 R87D65-I67 HydrophobicContact CB-CG2 4.23Å; D65-I67 PolarHBondContact O-N 2.77Å; D65-F86 CarbonylContact O-C 3.56Å; D65-F86 VanDerWaalsContact O-CA 3.24Å; D65-F86 WeakPolarHBondContact O-CA 3.3Å; D65-R87 PolarHBondContact N-O 3.32Å; D65-R87 PolarHBondContact O-N 3.45Å
66K98.4Very high98.1Very high73 Ų7339.2 Ų39.232%0.31723%0.232SC..EExtended strand (participates in β ladder)trans-69115.6169.7-170.2-174.3173.4-162.80108.7F86 L156K66-F86 HydrophobicContact CB-CD1 3.93Å; K66-F86 HydrophobicContact CB-CE1 3.76Å; K66-F86 HydrophobicContact CG-CD1 4.44Å; K66-F86 HydrophobicContact CG-CE1 4.1Å; K66-F86 HydrophobicContact CG-CZ 4.47Å; K66-L156 HydrophobicContact CD-CB 4.37Å; K66-L156 HydrophobicContact CG-CD1 4.11Å; K66-L156 PolarHBondContact NZ-OXT 3.3Å; K66-L156 WeakPolarHBondContact O-CD1 3.41Å
67I98.3Very high97.9Very high9 Ų945 Ų455%0.04626%0.259CS..EExtended strand (participates in β ladder)trans-119.9-12.9-175.457.1151.7000113.5D65 V85 R87 L127 K132 F133D65-I67 HydrophobicContact CB-CG2 4.23Å; D65-I67 PolarHBondContact O-N 2.77Å; I67-V85 HydrophobicContact CD1-CG1 4.09Å; I67-V85 HydrophobicContact CG1-CB 4.49Å; I67-V85 HydrophobicContact CG1-CG1 4.1Å; I67-V85 WeakPolarHBondContact CG1-O 3.29Å; I67-V85 PolarHBondContact N-O 2.9Å; I67-R87 HydrophobicContact CD1-CB 3.86Å; I67-R87 HydrophobicContact CG1-CB 4.03Å; I67-R87 HydrophobicContact CG2-CB 3.86Å; I67-L127 HydrophobicContact CD1-CB 3.78Å; I67-L127 HydrophobicContact CD1-CD1 3.38Å; I67-L127 HydrophobicContact CD1-CG 3.46Å; I67-L127 VanDerWaalsContact CD1-CG 3.46Å; I67-K132 CarbonylContact O-C 3.47Å; I67-K132 WeakPolarHBondContact O-CA 3.37Å; I67-F133 HydrophobicContact CD1-CE1 4.11Å; I67-F133 HydrophobicContact CD1-CZ 4.41Å; I67-F133 WeakPolarHBondContact O-CD1 3.44Å; I67-F133 PolarHBondContact O-N 3.29Å
68G98.6Very high97.7Very high0 Ų049.9 Ų49.90%029%0.289CS..EExtended strand (participates in β ladder)trans-156.6161.5176.800000115.2V85 F133G68-V85 PolarHBondContact N-O 2.87Å; G68-V85 PolarHBondContact O-N 3.02Å; G68-F133 WeakPolarHBondContact CA-O 3.44Å
69N98.8Very high97.6Very high28 Ų2851 Ų5115%0.1529%0.286CS..EExtended strand (participates in β ladder)trans-135.9120.2164.3177.2-127.9000109.3D82 V83 F133 V134 G135N69-D82 PolarHBondContact ND2-OD1 3.4Å; N69-V83 WeakPolarHBondContact CA-O 3.22Å; N69-V83 PolarHBondContact ND2-O 2.94Å; N69-V83 VanDerWaalsContact ND2-O 3.14Å; N69-F133 PolarHBondContact N-O 2.93Å; N69-F133 VanDerWaalsContact N-O 3.11Å; N69-V134 CarbonylContact O-C 3.54Å; N69-V134 WeakPolarHBondContact O-CA 3.17Å; N69-G135 PolarHBondContact O-N 3.01Å
70I98.8Very high97.5Very high2 Ų251.9 Ų51.91%0.0129%0.29CS..EExtended strand (participates in β ladder)trans-122.8128.7-178.8-50.9178.8000109.4F72 V83 V85 W123 F133 G135 F137I70-F72 HydrophobicContact CB-CE2 3.75Å; I70-F72 HydrophobicContact CB-CZ 3.94Å; I70-F72 HydrophobicContact CD1-CZ 4.28Å; I70-F72 HydrophobicContact CG2-CD1 4.38Å; I70-F72 HydrophobicContact CG2-CD2 4.09Å; I70-F72 HydrophobicContact CG2-CE1 3.8Å; I70-F72 HydrophobicContact CG2-CE2 3.46Å; I70-F72 VanDerWaalsContact CG2-CE2 3.46Å; I70-F72 HydrophobicContact CG2-CZ 3.32Å; I70-V83 PolarHBondContact N-O 3.11Å; I70-V83 PolarHBondContact O-N 2.88Å; I70-V85 HydrophobicContact CD1-CG2 4.23Å; I70-V85 HydrophobicContact CG1-CG2 4.26Å; I70-W123 HydrophobicContact CD1-CD2 3.94Å; I70-W123 HydrophobicContact CD1-CG 3.82Å; I70-F133 HydrophobicContact CD1-CE2 3.87Å; I70-F133 HydrophobicContact CG1-CD2 4.36Å; I70-F133 HydrophobicContact CG1-CE2 3.92Å; I70-G135 WeakPolarHBondContact CA-O 3.12Å; I70-F137 HydrophobicContact CG2-CD2 3.44Å; I70-F137 VanDerWaalsContact CG2-CD2 3.44Å; I70-F137 HydrophobicContact CG2-CE2 3.69Å
71K98.7Very high97.5Very high87 Ų8750.1 Ų50.138%0.37828%0.278SS..EExtended strand (participates in β ladder)trans-101.7128173.3-68.6-179.4-177.1-178.20110.7I80 L81 G135 Y136 F137K71-I80 HydrophobicContact CB-CG2 3.93Å; K71-I80 HydrophobicContact CD-CG2 4.47Å; K71-I80 HydrophobicContact CG-CG2 4.21Å; K71-L81 CarbonylContact C-O 3.52Å; K71-L81 WeakPolarHBondContact CA-O 3.29Å; K71-G135 PolarHBondContact N-O 2.99Å; K71-Y136 HydrophobicContact CB-CD2 4Å; K71-Y136 CarbonylContact O-C 3.58Å; K71-Y136 VanDerWaalsContact O-CA 3.29Å; K71-Y136 WeakPolarHBondContact O-CA 3.3Å; K71-F137 PolarHBondContact O-N 3.44Å
72F98.6Very high97.5Very high23 Ų2350.5 Ų50.510%0.10128%0.28CS..EExtended strand (participates in β ladder)trans-111.6126.5177.2-58.2-87.2000110.9I70 F74 I80 L81 V83 D119 F137 F139I70-F72 HydrophobicContact CB-CE2 3.75Å; I70-F72 HydrophobicContact CB-CZ 3.94Å; I70-F72 HydrophobicContact CD1-CZ 4.28Å; I70-F72 HydrophobicContact CG2-CD1 4.38Å; I70-F72 HydrophobicContact CG2-CD2 4.09Å; I70-F72 HydrophobicContact CG2-CE1 3.8Å; I70-F72 HydrophobicContact CG2-CE2 3.46Å; I70-F72 VanDerWaalsContact CG2-CE2 3.46Å; I70-F72 HydrophobicContact CG2-CZ 3.32Å; F72-F74 HydrophobicContact CB-CD2 4.42Å; F72-F74 HydrophobicContact CB-CE2 3.73Å; F72-F74 HydrophobicContact CB-CZ 4.45Å; F72-I80 WeakPolarHBondContact O-CA 3.29Å; F72-L81 HydrophobicContact CB-CB 4.19Å; F72-L81 PolarHBondContact N-O 2.99Å; F72-L81 PolarHBondContact O-N 3.29Å; F72-V83 HydrophobicContact CD2-CB 4.38Å; F72-V83 HydrophobicContact CD2-CG2 3.65Å; F72-V83 HydrophobicContact CE2-CB 3.99Å; F72-V83 HydrophobicContact CE2-CG2 3.6Å; F72-D119 HydrophobicContact CE1-CB 4.32Å; F72-D119 VanDerWaalsContact CE1-OD2 3.29Å; F72-D119 WeakPolarHBondContact CE1-OD2 3.16Å; F72-D119 VanDerWaalsContact CZ-OD2 3.29Å; F72-D119 WeakPolarHBondContact CZ-OD2 3.39Å; F72-F137 WeakPolarHBondContact CA-O 3.4Å; F72-F137 HydrophobicContact CD1-CB 3.85Å; F72-F137 HydrophobicContact CD1-CD2 4.41Å; F72-F137 HydrophobicContact CD1-CG 4.48Å; F72-F137 HydrophobicContact CE1-CB 4.04Å; F72-F137 AromaticContact CE1-CD2 3.89Å; F72-F137 HydrophobicContact CE1-CD2 3.89Å; F72-F137 HydrophobicContact CE1-CG 4.2Å; F72-F139 HydrophobicContact CD1-CD2 4.15Å; F72-F139 AromaticContact CD1-CE2 3.74Å; F72-F139 HydrophobicContact CD1-CE2 3.74Å; F72-F139 HydrophobicContact CE1-CE2 4.01Å
73E98.1Very high97.6Very high34 Ų3446.1 Ų46.116%0.15926%0.257CS..EExtended strand (participates in β ladder)trans-109.3127.8169.8-174-178.212100109I80 Y136 F137 K138 F139E73-I80 HydrophobicContact CB-CD1 3.53Å; E73-I80 HydrophobicContact CG-CD1 3.78Å; E73-Y136 HydrophobicContact CB-CE2 4.19Å; E73-Y136 VanDerWaalsContact CB-OH 3.32Å; E73-Y136 WeakPolarHBondContact CB-OH 3.47Å; E73-Y136 VanDerWaalsContact CD-OH 3.29Å; E73-Y136 PolarHBondContact OE2-OH 3.04Å; E73-F137 PolarHBondContact N-O 3.28Å; E73-K138 HydrophobicContact CB-CG 4.37Å; E73-K138 CarbonylContact O-C 3.49Å; E73-K138 VanDerWaalsContact O-CA 3.32Å; E73-K138 WeakPolarHBondContact O-CA 3.38Å; E73-K138 WeakPolarHBondContact OE1-CD 3.23Å; E73-K138 WeakPolarHBondContact OE1-CE 3.42Å; E73-K138 IonicContact OE1-NZ 2.67Å; E73-K138 PolarHBondContact OE1-NZ 2.9Å; E73-F139 PolarHBondContact O-N 2.61Å
74F97.4Very high97.7Very high20 Ų2042.3 Ų42.39%0.08823%0.233CC..EExtended strand (participates in β ladder)trans-108.1129.5174.1-70.3-92.6000109.8F27 F72 G76 E77 L81 W117 F139 G141F27-F74 HydrophobicContact CE1-CZ 4.44Å; F27-F74 HydrophobicContact CZ-CE1 4.06Å; F27-F74 HydrophobicContact CZ-CE2 4.06Å; F27-F74 AromaticContact CZ-CZ 3.67Å; F27-F74 HydrophobicContact CZ-CZ 3.67Å; F72-F74 HydrophobicContact CB-CD2 4.42Å; F72-F74 HydrophobicContact CB-CE2 3.73Å; F72-F74 HydrophobicContact CB-CZ 4.45Å; F74-G76 PolarHBondContact O-N 2.86Å; F74-E77 HydrophobicContact CB-CB 4.15Å; F74-E77 HydrophobicContact CB-CG 3.82Å; F74-E77 WeakPolarHBondContact O-CB 3.24Å; F74-E77 PolarHBondContact O-N 3.48Å; F74-L81 HydrophobicContact CD2-CD1 4.4Å; F74-L81 HydrophobicContact CE2-CD1 3.84Å; F74-L81 HydrophobicContact CE2-CG 4.45Å; F74-W117 HydrophobicContact CE1-CZ3 4.28Å; F74-W117 HydrophobicContact CZ-CZ3 4.25Å; F74-F139 HydrophobicContact CD1-CB 3.56Å; F74-F139 HydrophobicContact CD1-CG 4.39Å; F74-F139 HydrophobicContact CE1-CB 3.54Å; F74-F139 HydrophobicContact CE1-CD1 4.42Å; F74-F139 HydrophobicContact CE1-CD2 4.32Å; F74-F139 AromaticContact CE1-CG 3.88Å; F74-F139 HydrophobicContact CE1-CG 3.88Å; F74-F139 HydrophobicContact CG-CB 4.32Å; F74-F139 HydrophobicContact CZ-CB 4.29Å; F74-F139 HydrophobicContact CZ-CD2 4.31Å; F74-F139 HydrophobicContact CZ-CG 4.32Å; F74-G141 VanDerWaalsContact CD1-O 3.3Å; F74-G141 WeakPolarHBondContact CD1-O 3.44Å; F74-G141 WeakPolarHBondContact CE1-O 3.3Å
75V96.9Very high97.7Very high73 Ų7341.8 Ų41.844%0.44223%0.23SC..THydrogen-bonded Turntrans-59.2124.6177.8171.70000110.1F139 L146V75-F139 WeakPolarHBondContact CG2-O 3.45Å; V75-F139 PolarHBondContact N-O 3.08Å; V75-L146 HydrophobicContact CG2-CD1 3.6Å
76G95.3Very high97.8Very high74 Ų7438.4 Ų38.476%0.76321%0.212SC*.THydrogen-bonded Turntrans98.5-15.3-17800000113.6F74F74-G76 PolarHBondContact O-N 2.86Å
77E95.3Very high97.8Very high126 Ų12635.8 Ų35.859%0.58920%0.2SC*.  trans-94.9147.7176.4-59.5-57.7146.600111.5F74F74-E77 HydrophobicContact CB-CB 4.15Å; F74-E77 HydrophobicContact CB-CG 3.82Å; F74-E77 WeakPolarHBondContact O-CB 3.24Å; F74-E77 PolarHBondContact O-N 3.48Å
78T93.8Very high97.8Very high103 Ų10335.4 Ų35.463%0.63220%0.198SC*.SBendtrans-102.72.5179.458.80000113.5L2 T3L2-T78 WeakPolarHBondContact CA-O 3.5Å; L2-T78 VanDerWaalsContact CD2-O 3.31Å; L2-T78 WeakPolarHBondContact CD2-O 3.35Å; T3-T78 PolarHBondContact N-O 2.82Å; T3-T78 VanDerWaalsContact N-O 3.13Å
79E96.4Very high97.8Very high56 Ų5637.6 Ų37.626%0.26221%0.21SC..EExtended strand (participates in β ladder)trans-118.1128.7-176.8-169.9-173.4-110.200109.8T3 K5T3-E79 WeakPolarHBondContact O-CA 3.34Å; K5-E79 VanDerWaalsContact CB-CD 3.43Å; K5-E79 HydrophobicContact CB-CG 3.93Å; K5-E79 WeakPolarHBondContact CB-OE2 3.25Å; K5-E79 WeakPolarHBondContact CD-OE2 3.4Å; K5-E79 VanDerWaalsContact CE-CD 3.44Å; K5-E79 WeakPolarHBondContact CE-OE1 3.39Å; K5-E79 WeakPolarHBondContact CE-OE2 3.26Å; K5-E79 VanDerWaalsContact NZ-CD 3.3Å; K5-E79 IonicContact NZ-OE1 2.8Å; K5-E79 PolarHBondContact NZ-OE1 2.87Å; K5-E79 IonicContact NZ-OE2 3.44Å; K5-E79 PolarHBondContact NZ-OE2 2.84Å
80I97.8Very high97.7Very high20 Ų2046.2 Ų46.210%0.10324%0.24CC..EExtended strand (participates in β ladder)trans-82.3133.3170-64.6-63000108.7L2 T3 S4 K5 K71 F72 E73L2-I80 HydrophobicContact CB-CG1 4.25Å; L2-I80 HydrophobicContact CD1-CD1 4.13Å; L2-I80 HydrophobicContact CD1-CG1 4.16Å; T3-I80 PolarHBondContact O-N 2.93Å; S4-I80 CarbonylContact C-O 3.57Å; S4-I80 WeakPolarHBondContact CA-O 3.49Å; K5-I80 PolarHBondContact N-O 2.9Å; K71-I80 HydrophobicContact CB-CG2 3.93Å; K71-I80 HydrophobicContact CD-CG2 4.47Å; K71-I80 HydrophobicContact CG-CG2 4.21Å; F72-I80 WeakPolarHBondContact O-CA 3.29Å; E73-I80 HydrophobicContact CB-CD1 3.53Å; E73-I80 HydrophobicContact CG-CD1 3.78Å
81L98.3Very high97.7Very high24 Ų2448.9 Ų48.913%0.12625%0.251CS..EExtended strand (participates in β ladder)trans-87.5113.7168.5-50.9-174.4000108.5K5 L7 F27 K71 F72 F74K5-L81 HydrophobicContact CB-CD2 4.4Å; K5-L81 HydrophobicContact CD-CD2 4.3Å; L7-L81 HydrophobicContact CD1-CB 3.83Å; L7-L81 HydrophobicContact CD1-CD1 4.05Å; L7-L81 HydrophobicContact CD1-CD2 4.2Å; L7-L81 HydrophobicContact CD1-CG 4.25Å; F27-L81 HydrophobicContact CE1-CD1 4.2Å; K71-L81 CarbonylContact C-O 3.52Å; K71-L81 WeakPolarHBondContact CA-O 3.29Å; F72-L81 HydrophobicContact CB-CB 4.19Å; F72-L81 PolarHBondContact N-O 2.99Å; F72-L81 PolarHBondContact O-N 3.29Å; F74-L81 HydrophobicContact CD2-CD1 4.4Å; F74-L81 HydrophobicContact CE2-CD1 3.84Å; F74-L81 HydrophobicContact CE2-CG 4.45Å
82D98.6Very high97.7Very high19 Ų1949.9 Ų49.910%0.10226%0.255CS..EExtended strand (participates in β ladder)trans-102.293.9-178.7-165.2-0.4000109S4 K5 L6 L7 N69S4-D82 VanDerWaalsContact OG-CB 3.29Å; S4-D82 WeakPolarHBondContact OG-CB 3.37Å; K5-D82 PolarHBondContact O-N 2.8Å; L6-D82 HydrophobicContact CD2-CB 4.29Å; L7-D82 PolarHBondContact N-O 2.86Å; N69-D82 PolarHBondContact ND2-OD1 3.4Å
83V98.8Very high97.7Very high13 Ų1350.9 Ų50.98%0.07927%0.272CS..EExtended strand (participates in β ladder)trans-94.4121.9-170.1-177.30000110L7 L9 N69 I70 F72 V85L7-V83 HydrophobicContact CB-CB 4.44Å; L7-V83 HydrophobicContact CB-CG2 3.88Å; L7-V83 HydrophobicContact CD1-CG2 3.96Å; L7-V83 WeakPolarHBondContact O-CA 3.46Å; L9-V83 HydrophobicContact CB-CG1 3.76Å; N69-V83 WeakPolarHBondContact CA-O 3.22Å; N69-V83 PolarHBondContact ND2-O 2.94Å; N69-V83 VanDerWaalsContact ND2-O 3.14Å; I70-V83 PolarHBondContact N-O 3.11Å; I70-V83 PolarHBondContact O-N 2.88Å; F72-V83 HydrophobicContact CD2-CB 4.38Å; F72-V83 HydrophobicContact CD2-CG2 3.65Å; F72-V83 HydrophobicContact CE2-CB 3.99Å; F72-V83 HydrophobicContact CE2-CG2 3.6Å; V83-V85 HydrophobicContact CG1-CG2 4.23Å
84H98.9Very high97.7Very high16 Ų1656.2 Ų56.27%0.07430%0.297CS..EExtended strand (participates in β ladder)trans-95.4114.4173.7-68.2-99.5000109.7L7 T8 L9 I45 F86L7-H84 PolarHBondContact O-N 2.91Å; T8-H84 CarbonylContact C-O 3.55Å; T8-H84 WeakPolarHBondContact CA-O 3.36Å; L9-H84 PolarHBondContact N-O 3Å; I45-H84 HydrophobicContact CG2-CB 3.55Å; H84-F86 HydrophobicContact CB-CE2 3.81Å; H84-F86 HydrophobicContact CB-CZ 4.42Å; H84-F86 WeakPolarHBondContact O-CD2 3.49Å
85V98.9Very high97.7Very high0 Ų057 Ų570%030%0.304CS..EExtended strand (participates in β ladder)trans-96.7128.8-174.3-171.70000110.1L9 L11 I67 G68 I70 V83 W123 L127 F133L9-V85 HydrophobicContact CB-CG2 4.48Å; L9-V85 HydrophobicContact CD2-CG2 4.42Å; L9-V85 CarbonylContact O-C 3.47Å; L9-V85 WeakPolarHBondContact O-CA 3.46Å; L11-V85 HydrophobicContact CD2-CG1 4.27Å; I67-V85 HydrophobicContact CD1-CG1 4.09Å; I67-V85 HydrophobicContact CG1-CB 4.49Å; I67-V85 HydrophobicContact CG1-CG1 4.1Å; I67-V85 WeakPolarHBondContact CG1-O 3.29Å; I67-V85 PolarHBondContact N-O 2.9Å; G68-V85 PolarHBondContact N-O 2.87Å; G68-V85 PolarHBondContact O-N 3.02Å; I70-V85 HydrophobicContact CD1-CG2 4.23Å; I70-V85 HydrophobicContact CG1-CG2 4.26Å; V83-V85 HydrophobicContact CG1-CG2 4.23Å; V85-W123 HydrophobicContact CG1-CZ3 4.31Å; V85-L127 HydrophobicContact CG1-CD1 4.41Å; V85-F133 HydrophobicContact CB-CZ 4.41Å; V85-F133 HydrophobicContact CG1-CZ 4.28Å; V85-F133 HydrophobicContact CG2-CE2 4.48Å
86F98.9Very high97.8Very high7 Ų757.4 Ų57.43%0.03131%0.307CS..EExtended strand (participates in β ladder)trans-123.1149.7-179.3-65.2-90.8000111.8T8 L9 V10 L11 I45 E46 A49 L64 D65 K66 H84T8-F86 HydrophobicContact CG2-CE2 4.42Å; L9-F86 PolarHBondContact O-N 2.71Å; V10-F86 WeakPolarHBondContact CA-O 3.4Å; V10-F86 HydrophobicContact CG2-CB 4.27Å; L11-F86 PolarHBondContact N-O 2.86Å; I45-F86 HydrophobicContact CG2-CE2 3.9Å; I45-F86 HydrophobicContact CG2-CZ 3.91Å; E46-F86 HydrophobicContact CG-CE1 4.43Å; A49-F86 HydrophobicContact CB-CD2 3.83Å; A49-F86 HydrophobicContact CB-CE2 3.84Å; L64-F86 HydrophobicContact CD1-CB 3.65Å; L64-F86 HydrophobicContact CD1-CG 4.38Å; L64-F86 HydrophobicContact CD2-CB 3.79Å; L64-F86 HydrophobicContact CD2-CD1 3.58Å; L64-F86 HydrophobicContact CD2-CD2 4.22Å; L64-F86 HydrophobicContact CD2-CE1 4.14Å; L64-F86 HydrophobicContact CD2-CG 3.61Å; L64-F86 HydrophobicContact CG-CB 3.58Å; L64-F86 HydrophobicContact CG-CD1 3.59Å; L64-F86 HydrophobicContact CG-CE1 4.48Å; L64-F86 HydrophobicContact CG-CG 3.79Å; D65-F86 CarbonylContact O-C 3.56Å; D65-F86 VanDerWaalsContact O-CA 3.24Å; D65-F86 WeakPolarHBondContact O-CA 3.3Å; K66-F86 HydrophobicContact CB-CD1 3.93Å; K66-F86 HydrophobicContact CB-CE1 3.76Å; K66-F86 HydrophobicContact CG-CD1 4.44Å; K66-F86 HydrophobicContact CG-CE1 4.1Å; K66-F86 HydrophobicContact CG-CZ 4.47Å; H84-F86 HydrophobicContact CB-CE2 3.81Å; H84-F86 HydrophobicContact CB-CZ 4.42Å; H84-F86 WeakPolarHBondContact O-CD2 3.49Å
87R98.5Very high97.9Very high18 Ų1859 Ų597%0.06829%0.294CS..EExtended strand (participates in β ladder)trans-117.9137.4175.2174.6177172.7140.96.5109.7L11 I13 D65 I67 D89 L127 L128 K130L11-R87 WeakPolarHBondContact O-CA 3.46Å; I13-R87 HydrophobicContact CD1-CG 3.81Å; I13-R87 HydrophobicContact CG1-CG 4.4Å; D65-R87 PolarHBondContact N-O 3.32Å; D65-R87 PolarHBondContact O-N 3.45Å; I67-R87 HydrophobicContact CD1-CB 3.86Å; I67-R87 HydrophobicContact CG1-CB 4.03Å; I67-R87 HydrophobicContact CG2-CB 3.86Å; R87-D89 IonicContact CZ-OD1 2.95Å; R87-D89 IonicContact NE-OD1 2.69Å; R87-D89 PolarHBondContact NE-OD1 3.31Å; R87-D89 IonicContact NE-OD2 2.72Å; R87-D89 IonicContact NH2-OD1 2.76Å; R87-D89 PolarHBondContact NH2-OD1 3.04Å; R87-D89 IonicContact NH2-OD2 3.24Å; R87-L127 PolarHBondContact NH1-O 3.02Å; R87-L128 PolarHBondContact NH1-O 3.44Å; R87-L128 VanDerWaalsContact NH1-O 3.12Å; R87-K130 VanDerWaalsContact CZ-CE 3.44Å
88A98.6Very high98.1Very high0 Ų054.1 Ų54.10%027%0.274CS..EExtended strand (participates in β ladder)trans-124.4120.7169.400000110.4L11 V12 I13 V61 L64L11-A88 PolarHBondContact O-N 2.67Å; V12-A88 WeakPolarHBondContact CA-O 3.36Å; V12-A88 HydrophobicContact CG2-CB 4.49Å; I13-A88 PolarHBondContact N-O 2.9Å; V61-A88 HydrophobicContact CB-CB 4.28Å; V61-A88 HydrophobicContact CG1-CB 3.66Å; L64-A88 HydrophobicContact CD1-CB 4.08Å
89D98.1Very high98.2Very high46 Ų4656 Ų5625%0.24628%0.276CS..SBendtrans-90.3-9.8175.7-76.3-19.1000112.9I13 Q14 R87 K130I13-D89 WeakPolarHBondContact O-CA 3.13Å; Q14-D89 PolarHBondContact NE2-O 3.46Å; R87-D89 IonicContact CZ-OD1 2.95Å; R87-D89 IonicContact NE-OD1 2.69Å; R87-D89 PolarHBondContact NE-OD1 3.31Å; R87-D89 IonicContact NE-OD2 2.72Å; R87-D89 IonicContact NH2-OD1 2.76Å; R87-D89 PolarHBondContact NH2-OD1 3.04Å; R87-D89 IonicContact NH2-OD2 3.24Å; D89-K130 VanDerWaalsContact OD2-CE 3.22Å; D89-K130 WeakPolarHBondContact OD2-CE 3.03Å; D89-K130 IonicContact OD2-NZ 2.67Å; D89-K130 PolarHBondContact OD2-NZ 3.38Å
90R97.9Very high98.2Very high210 Ų21056.7 Ų56.779%0.79228%0.279SS*.  trans-140.8139.5179.4-63.6-175.8-178.6-177.30.4109.7V61V61-R90 WeakPolarHBondContact CG1-O 3.48Å
91Y98.6Very high98.2Very high58 Ų5856 Ų5623%0.22728%0.275CS..  trans-141.1166.3179.667.1-89.5000110.8V12 Q14 L59 T60 G93 W105V12-Y91 HydrophobicContact CG1-CD1 3.48Å; V12-Y91 VanDerWaalsContact CG1-CD1 3.48Å; V12-Y91 HydrophobicContact CG1-CE1 4.2Å; V12-Y91 HydrophobicContact CG1-CG 4Å; Q14-Y91 HydrophobicContact CG-CE1 3.85Å; L59-Y91 HydrophobicContact CD1-CD2 3.96Å; L59-Y91 HydrophobicContact CD1-CE2 4.5Å; L59-Y91 HydrophobicContact CD1-CG 4.16Å; L59-Y91 HydrophobicContact CD2-CD2 3.71Å; L59-Y91 HydrophobicContact CD2-CE2 4.14Å; L59-Y91 HydrophobicContact CG-CD2 4.39Å; T60-Y91 CarbonylContact O-C 3.59Å; T60-Y91 VanDerWaalsContact O-CA 3.31Å; T60-Y91 WeakPolarHBondContact O-CA 3.38Å; Y91-G93 WeakPolarHBondContact CE2-O 3.23Å; Y91-W105 AromaticContact CE1-CH2 3.83Å; Y91-W105 HydrophobicContact CE1-CH2 3.83Å; Y91-W105 AromaticContact CE1-CZ2 3.68Å; Y91-W105 HydrophobicContact CE1-CZ2 3.68Å; Y91-W105 AromaticContact CZ-CZ2 3.74Å
92K98.6Very high98.2Very high107 Ų10759.2 Ų59.247%0.46529%0.286SS..BIsolated β-bridgetrans-127.8147173.6-63.7171.2-178.2161.80109.3T60 D62T60-K92 PolarHBondContact N-O 3.12Å; T60-K92 PolarHBondContact O-N 3.23Å; D62-K92 IonicContact OD1-NZ 3.75Å; D62-K92 PolarHBondContact OD1-NZ 2.86Å; D62-K92 WeakPolarHBondContact OD2-CE 3.43Å; D62-K92 IonicContact OD2-NZ 2.88Å; D62-K92 PolarHBondContact OD2-NZ 3.13Å
93G97.9Very high98.3Very high45 Ų4559.3 Ų59.346%0.46429%0.287SS..SBendtrans93.6179.2-175.300000112.6Y91Y91-G93 WeakPolarHBondContact CE2-O 3.23Å
94E98Very high98.2Very high146 Ų14662.1 Ų62.168%0.68230%0.3SS*.  trans-112.7133177.9-68.4-60.7150.300109.6T96E94-T96 PolarHBondContact O-N 2.86Å; E94-T96 VanDerWaalsContact O-N 3.17Å; E94-T96 PolarHBondContact O-OG1 3.12Å
95P98.4Very high98.2Very high35 Ų3564.2 Ų64.223%0.22731%0.307CS..  trans-56.5122.8177.9-21.631000110.7L19 S57 L59 P103L19-P95 HydrophobicContact CD1-CB 4.09Å; L19-P95 HydrophobicContact CD1-CG 4.04Å; L19-P95 HydrophobicContact CD2-CB 4.1Å; L19-P95 HydrophobicContact CD2-CG 3.97Å; S57-P95 CarbonylContact O-C 3.6Å; S57-P95 WeakPolarHBondContact O-CA 3.13Å; L59-P95 HydrophobicContact CD1-CG 4.29Å; L59-P95 HydrophobicContact CD2-CG 4.19Å; P95-P103 HydrophobicContact CB-CB 3.81Å; P95-P103 HydrophobicContact CB-CG 4.4Å
96T98.3Very high98.2Very high83 Ų8365.4 Ų65.451%0.50931%0.312SS..  trans-125.4136.3-174.5-58.60000109.8S57 E94 P103S57-T96 PolarHBondContact O-N 2.82Å; E94-T96 PolarHBondContact O-N 2.86Å; E94-T96 VanDerWaalsContact O-N 3.17Å; E94-T96 PolarHBondContact O-OG1 3.12Å; T96-P103 WeakPolarHBondContact O-CG 3.43Å
97E98.6Very high98.2Very high106 Ų10668.4 Ų68.450%0.49533%0.329SS..  trans-66.1132.7175.7179.616917900111K24 R102K24-E97 WeakPolarHBondContact CE-OE1 3.38Å; K24-E97 IonicContact NZ-OE1 2.76Å; K24-E97 PolarHBondContact NZ-OE1 2.6Å; E97-R102 HydrophobicContact CG-CB 4.1Å; E97-R102 HydrophobicContact CG-CG 4.2Å
98S98.1Very high98.1Very high25 Ų2569.4 Ų69.418%0.17534%0.338CS..  trans-107178.8173.964.40000110.8K24 E56 E100 M101K24-S98 PolarHBondContact NZ-O 2.88Å; E56-S98 PolarHBondContact O-OG 2.75Å; S98-E100 PolarHBondContact O-N 3.21Å; S98-E100 PolarHBondContact OG-N 2.72Å; S98-M101 PolarHBondContact N-O 3.25Å; S98-M101 PolarHBondContact OG-N 3.19Å; S98-M101 PolarHBondContact OG-O 3.33Å
99E96.4Very high98Very high141 Ų14175.8 Ų75.866%0.65937%0.372SS*.SBendtrans-61.4-25.9169.3-69.9-62.814700112
100E96.4Very high98Very high71 Ų7179.7 Ų79.733%0.33239%0.387SS..SBendtrans-99.6-37.6-172.1-51.2-143.9167.500113.6K24 R25 S98K24-E100 WeakPolarHBondContact CB-O 3.33Å; K24-E100 PolarHBondContact N-O 3.43Å; R25-E100 IonicContact CZ-OE1 3.6Å; R25-E100 IonicContact NE-OE1 3.65Å; R25-E100 IonicContact NH2-OE1 2.72Å; R25-E100 PolarHBondContact NH2-OE1 2.95Å; S98-E100 PolarHBondContact O-N 3.21Å; S98-E100 PolarHBondContact OG-N 2.72Å
101M98.3Very high98.1Very high5 Ų570.4 Ų70.43%0.02535%0.353CS..EExtended strand (participates in β ladder)trans-136139.2-169.5-70.8-71.8-125.900111.2M22 K23 G34 F35 E56 S98 P103M22-M101 WeakPolarHBondContact O-CA 3.44Å; K23-M101 VanDerWaalsContact CA-SD 3.52Å; K23-M101 HydrophobicContact CB-SD 3.81Å; K23-M101 HydrophobicContact CG-SD 4.19Å; G34-M101 WeakPolarHBondContact O-CE 3.41Å; F35-M101 HydrophobicContact CD1-CB 4.48Å; F35-M101 HydrophobicContact CD1-CE 4.23Å; F35-M101 HydrophobicContact CD1-CG 4.4Å; F35-M101 HydrophobicContact CE1-CB 4.26Å; E56-M101 HydrophobicContact CB-CB 4.22Å; E56-M101 HydrophobicContact CB-CG 4Å; E56-M101 HydrophobicContact CG-CG 4.18Å; S98-M101 PolarHBondContact N-O 3.25Å; S98-M101 PolarHBondContact OG-N 3.19Å; S98-M101 PolarHBondContact OG-O 3.33Å; M101-P103 WeakPolarHBondContact O-CD 3.46Å
102R98.6Very high98.1Very high92 Ų9268.9 Ų68.935%0.34735%0.35SS..EExtended strand (participates in β ladder)trans-105.9101.9167-175.717868.881.71.9109.9M22 K24 W32 E97M22-R102 HydrophobicContact CB-CB 4.36Å; M22-R102 PolarHBondContact N-O 3.2Å; M22-R102 PolarHBondContact O-N 3Å; K24-R102 HydrophobicContact CD-CB 4.49Å; W32-R102 WeakPolarHBondContact CZ3-O 3.38Å; E97-R102 HydrophobicContact CG-CB 4.1Å; E97-R102 HydrophobicContact CG-CG 4.2Å
103P98.8Very high98.1Very high21 Ų2167 Ų6714%0.13634%0.342CS..EExtended strand (participates in β ladder)trans-66144-179.6-22.234000113.1L19 L20 F35 P95 T96 M101L19-P103 HydrophobicContact CD1-CB 4.08Å; L19-P103 HydrophobicContact CG-CB 4.49Å; L20-P103 CarbonylContact O-C 3.6Å; L20-P103 VanDerWaalsContact O-CA 3.3Å; L20-P103 WeakPolarHBondContact O-CA 3.15Å; F35-P103 HydrophobicContact CE1-CB 4.43Å; F35-P103 HydrophobicContact CE1-CG 4.13Å; F35-P103 HydrophobicContact CZ-CB 4.06Å; F35-P103 HydrophobicContact CZ-CG 4.23Å; P95-P103 HydrophobicContact CB-CB 3.81Å; P95-P103 HydrophobicContact CB-CG 4.4Å; T96-P103 WeakPolarHBondContact O-CG 3.43Å; M101-P103 WeakPolarHBondContact O-CD 3.46Å
104Q98.8Very high98Very high73 Ų7369 Ų6934%0.34136%0.363SS..EExtended strand (participates in β ladder)trans-154.2137.6174.1-178.1171.9-34.500110.8L20 W32 F106L20-Q104 PolarHBondContact N-O 2.82Å; L20-Q104 PolarHBondContact O-N 3.4Å; W32-Q104 HydrophobicContact CH2-CB 3.59Å; W32-Q104 HydrophobicContact CH2-CG 4.27Å; W32-Q104 VanDerWaalsContact CH2-OE1 3.3Å; W32-Q104 HydrophobicContact CZ3-CB 3.58Å; Q104-F106 HydrophobicContact CB-CE2 3.8Å; Q104-F106 HydrophobicContact CB-CZ 4.27Å; Q104-F106 HydrophobicContact CG-CD2 4.41Å; Q104-F106 HydrophobicContact CG-CE2 3.8Å; Q104-F106 HydrophobicContact CG-CZ 3.96Å; Q104-F106 WeakPolarHBondContact O-CD2 3.48Å
105W98.8Very high98Very high60 Ų6067.4 Ų67.423%0.22736%0.355CS..EExtended strand (participates in β ladder)trans-78.5137.9171.5-72.8103.3000111V12 Q14 R17 L19 Y91V12-W105 HydrophobicContact CG1-CH2 4.09Å; Q14-W105 HydrophobicContact CB-CH2 4.32Å; Q14-W105 HydrophobicContact CB-CZ3 4.19Å; Q14-W105 HydrophobicContact CG-CH2 3.59Å; Q14-W105 HydrophobicContact CG-CZ2 4.36Å; Q14-W105 HydrophobicContact CG-CZ3 3.97Å; R17-W105 HydrophobicContact CB-CE3 4.09Å; R17-W105 HydrophobicContact CG-CD2 4.38Å; R17-W105 HydrophobicContact CG-CE3 3.6Å; R17-W105 HydrophobicContact CG-CZ3 3.93Å; L19-W105 HydrophobicContact CB-CD2 4.12Å; L19-W105 HydrophobicContact CB-CE3 3.88Å; L19-W105 HydrophobicContact CB-CH2 3.79Å; L19-W105 HydrophobicContact CB-CZ2 4.04Å; L19-W105 HydrophobicContact CB-CZ3 3.72Å; L19-W105 HydrophobicContact CD1-CD2 3.88Å; L19-W105 HydrophobicContact CD1-CE3 4.48Å; L19-W105 HydrophobicContact CD1-CG 4.02Å; L19-W105 HydrophobicContact CD1-CZ2 4.25Å; L19-W105 HydrophobicContact CD2-CZ2 4.47Å; L19-W105 HydrophobicContact CG-CZ2 4.5Å; L19-W105 VanDerWaalsContact N-CZ3 3.33Å; Y91-W105 AromaticContact CE1-CH2 3.83Å; Y91-W105 HydrophobicContact CE1-CH2 3.83Å; Y91-W105 AromaticContact CE1-CZ2 3.68Å; Y91-W105 HydrophobicContact CE1-CZ2 3.68Å; Y91-W105 AromaticContact CZ-CZ2 3.74Å
106F98.8Very high98Very high24 Ų2466.2 Ų66.211%0.10535%0.347CS..EExtended strand (participates in β ladder)trans-125.2135.1172-68-91000109.8R17 V18 L20 W32 Q104 P112R17-F106 CarbonylContact C-O 3.53Å; R17-F106 WeakPolarHBondContact CA-O 3.48Å; R17-F106 VanDerWaalsContact CB-O 3.23Å; R17-F106 WeakPolarHBondContact CB-O 3.24Å; V18-F106 HydrophobicContact CG1-CB 4.41Å; V18-F106 PolarHBondContact N-O 2.88Å; V18-F106 PolarHBondContact O-N 2.74Å; L20-F106 HydrophobicContact CB-CD2 4.09Å; L20-F106 HydrophobicContact CB-CE2 4.1Å; L20-F106 HydrophobicContact CD1-CD2 3.85Å; L20-F106 HydrophobicContact CD1-CE2 4.24Å; L20-F106 HydrophobicContact CD1-CG 4.47Å; L20-F106 HydrophobicContact CG-CD2 4.11Å; W32-F106 AromaticContact CD2-CE2 3.91Å; W32-F106 HydrophobicContact CD2-CE2 3.91Å; W32-F106 AromaticContact CD2-CZ 3.83Å; W32-F106 HydrophobicContact CD2-CZ 3.83Å; W32-F106 AromaticContact CE2-CZ 3.64Å; W32-F106 AromaticContact CE3-CE2 3.67Å; W32-F106 HydrophobicContact CE3-CE2 3.67Å; W32-F106 HydrophobicContact CE3-CZ 4.01Å; W32-F106 HydrophobicContact CH2-CE2 4.06Å; W32-F106 AromaticContact CH2-CZ 3.88Å; W32-F106 HydrophobicContact CH2-CZ 3.88Å; W32-F106 HydrophobicContact CZ2-CE2 4.26Å; W32-F106 AromaticContact CZ2-CZ 3.68Å; W32-F106 HydrophobicContact CZ2-CZ 3.68Å; W32-F106 AromaticContact CZ3-CE2 3.76Å; W32-F106 HydrophobicContact CZ3-CE2 3.76Å; W32-F106 HydrophobicContact CZ3-CZ 4.04Å; Q104-F106 HydrophobicContact CB-CE2 3.8Å; Q104-F106 HydrophobicContact CB-CZ 4.27Å; Q104-F106 HydrophobicContact CG-CD2 4.41Å; Q104-F106 HydrophobicContact CG-CE2 3.8Å; Q104-F106 HydrophobicContact CG-CZ 3.96Å; Q104-F106 WeakPolarHBondContact O-CD2 3.48Å; F106-P112 HydrophobicContact CD1-CG 4.05Å; F106-P112 HydrophobicContact CE1-CB 4.28Å; F106-P112 HydrophobicContact CE1-CG 3.74Å; F106-P112 HydrophobicContact CE2-CG 4.39Å; F106-P112 HydrophobicContact CZ-CG 3.93Å
107D98.6Very high98Very high70 Ų7063.3 Ų63.337%0.37433%0.326SS..EExtended strand (participates in β ladder)trans-60143.4167.1-58-30.3000108.9G16 D109 K110 I111G16-D107 CarbonylContact O-C 3.53Å; G16-D107 WeakPolarHBondContact O-CA 3.34Å; D107-D109 WeakPolarHBondContact CB-OD1 3.48Å; D107-D109 PolarHBondContact O-N 2.78Å; D107-D109 VanDerWaalsContact O-N 3.12Å; D107-K110 HydrophobicContact CB-CB 4.29Å; D107-K110 HydrophobicContact CB-CD 4.24Å; D107-K110 HydrophobicContact CB-CG 4.35Å; D107-K110 CarbonylContact O-C 3.5Å; D107-K110 WeakPolarHBondContact O-CA 3.49Å; D107-K110 PolarHBondContact O-N 2.98Å; D107-K110 IonicContact OD2-NZ 3.75Å; D107-K110 PolarHBondContact OD2-NZ 2.95Å; D107-I111 PolarHBondContact O-N 2.94Å
108C96.4Very high98Very high40 Ų4060 Ų6027%0.2732%0.317SS..THydrogen-bonded Turntrans-60.7-24.4-176-70.40000113.4G16 R17 I111G16-C108 PolarHBondContact O-N 2.86Å; R17-C108 PolarHBondContact N-SG 2.98Å; C108-I111 WeakPolarHBondContact O-CD1 3.43Å
109D96.8Very high98Very high134 Ų13458.9 Ų58.972%0.71731%0.31SS*.THydrogen-bonded Turntrans-87.1-5.4175.366.9-25.9000113.5D107D107-D109 WeakPolarHBondContact CB-OD1 3.48Å; D107-D109 PolarHBondContact O-N 2.78Å; D107-D109 VanDerWaalsContact O-N 3.12Å
110K97.9Very high98.1Very high128 Ų12852.4 Ų52.456%0.55728%0.279SS*.SBendtrans-123.622.6-179.2-61.4175.2-163.3151.20112.7D107D107-K110 HydrophobicContact CB-CB 4.29Å; D107-K110 HydrophobicContact CB-CD 4.24Å; D107-K110 HydrophobicContact CB-CG 4.35Å; D107-K110 CarbonylContact O-C 3.5Å; D107-K110 WeakPolarHBondContact O-CA 3.49Å; D107-K110 PolarHBondContact O-N 2.98Å; D107-K110 IonicContact OD2-NZ 3.75Å; D107-K110 PolarHBondContact OD2-NZ 2.95Å
111I98.6Very high98.2Very high15 Ų1552.4 Ų52.48%0.07728%0.284CS..  trans-58.7126.7174-66.6167.6000108.6V18 L20 D107 C108 F113 M116 F124 L128V18-I111 HydrophobicContact CG1-CD1 4.02Å; V18-I111 HydrophobicContact CG1-CG1 3.85Å; L20-I111 HydrophobicContact CD1-CG2 4.48Å; D107-I111 PolarHBondContact O-N 2.94Å; C108-I111 WeakPolarHBondContact O-CD1 3.43Å; I111-F113 HydrophobicContact CB-CD2 4.22Å; I111-F113 HydrophobicContact CB-CE2 3.8Å; I111-F113 HydrophobicContact CB-CZ 3.96Å; I111-F113 HydrophobicContact CD1-CZ 4.19Å; I111-F113 HydrophobicContact CG2-CD1 3.89Å; I111-F113 HydrophobicContact CG2-CD2 4.02Å; I111-F113 HydrophobicContact CG2-CE1 3.59Å; I111-F113 HydrophobicContact CG2-CE2 3.74Å; I111-F113 HydrophobicContact CG2-CG 4.1Å; I111-F113 HydrophobicContact CG2-CZ 3.51Å; I111-F113 PolarHBondContact O-N 3.45Å; I111-M116 HydrophobicContact CG2-CE 4.13Å; I111-M116 HydrophobicContact CG2-SD 3.38Å; I111-M116 WeakPolarHBondContact CG2-SD 3.46Å; I111-F124 HydrophobicContact CD1-CD1 3.97Å; I111-F124 HydrophobicContact CD1-CE1 4.26Å; I111-L128 HydrophobicContact CD1-CD1 4.13Å
112P98.4Very high98.2Very high25 Ų2555.5 Ų55.516%0.16230%0.3CS..  trans-83.358-169.636.1-38.6000111.9L20 W32 F106 G114 Q115 M116L20-P112 HydrophobicContact CD1-CG 4.3Å; W32-P112 HydrophobicContact CB-CG 4.2Å; W32-P112 HydrophobicContact CG-CG 3.88Å; F106-P112 HydrophobicContact CD1-CG 4.05Å; F106-P112 HydrophobicContact CE1-CB 4.28Å; F106-P112 HydrophobicContact CE1-CG 3.74Å; F106-P112 HydrophobicContact CE2-CG 4.39Å; F106-P112 HydrophobicContact CZ-CG 3.93Å; P112-G114 PolarHBondContact O-N 2.85Å; P112-Q115 WeakPolarHBondContact O-CA 3.43Å; P112-Q115 PolarHBondContact O-N 2.81Å; P112-M116 HydrophobicContact CG-CG 4.43Å; P112-M116 HydrophobicContact CG-SD 4.27Å; P112-M116 WeakPolarHBondContact O-CG 3.31Å; P112-M116 PolarHBondContact O-N 3.02Å
113F98.4Very high98.2Very high68 Ų6851.2 Ų51.230%0.29828%0.284SS..G310 helixtrans-53.4-31.3-173.9-69.9-64.3000114.5I111 Q115 M116 D120 V121 F124I111-F113 HydrophobicContact CB-CD2 4.22Å; I111-F113 HydrophobicContact CB-CE2 3.8Å; I111-F113 HydrophobicContact CB-CZ 3.96Å; I111-F113 HydrophobicContact CD1-CZ 4.19Å; I111-F113 HydrophobicContact CG2-CD1 3.89Å; I111-F113 HydrophobicContact CG2-CD2 4.02Å; I111-F113 HydrophobicContact CG2-CE1 3.59Å; I111-F113 HydrophobicContact CG2-CE2 3.74Å; I111-F113 HydrophobicContact CG2-CG 4.1Å; I111-F113 HydrophobicContact CG2-CZ 3.51Å; I111-F113 PolarHBondContact O-N 3.45Å; F113-Q115 PolarHBondContact O-N 3.16Å; F113-Q115 VanDerWaalsContact O-N 3.17Å; F113-M116 HydrophobicContact CD1-CE 4.4Å; F113-M116 HydrophobicContact CD1-SD 3.87Å; F113-M116 HydrophobicContact CE1-CE 4.44Å; F113-M116 HydrophobicContact CE1-SD 4.31Å; F113-M116 HydrophobicContact CG-SD 4.48Å; F113-M116 PolarHBondContact O-N 3.48Å; F113-M116 VanDerWaalsContact O-N 3.14Å; F113-D120 HydrophobicContact CD1-CB 4.33Å; F113-D120 HydrophobicContact CE1-CB 4.44Å; F113-V121 HydrophobicContact CB-CB 4.32Å; F113-V121 HydrophobicContact CB-CG2 4.38Å; F113-V121 HydrophobicContact CD1-CB 3.85Å; F113-V121 HydrophobicContact CD1-CG2 4.24Å; F113-V121 HydrophobicContact CD2-CG2 4.16Å; F113-V121 HydrophobicContact CE1-CB 4.3Å; F113-V121 HydrophobicContact CG-CB 4.03Å; F113-V121 HydrophobicContact CG-CG2 4.01Å; F113-F124 HydrophobicContact CE1-CB 3.78Å; F113-F124 HydrophobicContact CE1-CD1 4.34Å; F113-F124 HydrophobicContact CE1-CD2 4.22Å; F113-F124 AromaticContact CE1-CG 3.87Å; F113-F124 HydrophobicContact CE1-CG 3.87Å; F113-F124 HydrophobicContact CZ-CB 3.85Å; F113-F124 HydrophobicContact CZ-CD1 4.41Å; F113-F124 HydrophobicContact CZ-CG 4.19Å
114G97.6Very high98.2Very high88 Ų8850.2 Ų50.291%0.90728%0.278SS*.G310 helixtrans-67.8-8.3175.300000115.1P112P112-G114 PolarHBondContact O-N 2.85Å
115Q97.9Very high98.2Very high111 Ų11149.3 Ų49.352%0.51928%0.278SS..G310 helixtrans-121.817.4175-63177.56.100111.3K31 W32 P112 F113K31-Q115 CarbonylContact C-O 3.52Å; K31-Q115 VanDerWaalsContact CA-O 3.24Å; K31-Q115 WeakPolarHBondContact CA-O 3.5Å; W32-Q115 PolarHBondContact N-O 3.09Å; W32-Q115 VanDerWaalsContact NE1-OE1 3.11Å; P112-Q115 WeakPolarHBondContact O-CA 3.43Å; P112-Q115 PolarHBondContact O-N 2.81Å; F113-Q115 PolarHBondContact O-N 3.16Å; F113-Q115 VanDerWaalsContact O-N 3.17Å
116M98.6Very high98.2Very high10 Ų1047.8 Ų47.85%0.04927%0.274CS..SBendtrans-111.9-176.8178.6-69.4175.770.200109.9L20 W32 I111 P112 F113 D120 F124L20-M116 HydrophobicContact CD1-CE 4.07Å; L20-M116 HydrophobicContact CD1-SD 3.98Å; L20-M116 HydrophobicContact CD2-CE 4.38Å; W32-M116 HydrophobicContact CB-CG 3.8Å; W32-M116 WeakPolarHBondContact O-CG 3.47Å; I111-M116 HydrophobicContact CG2-CE 4.13Å; I111-M116 HydrophobicContact CG2-SD 3.38Å; I111-M116 WeakPolarHBondContact CG2-SD 3.46Å; P112-M116 HydrophobicContact CG-CG 4.43Å; P112-M116 HydrophobicContact CG-SD 4.27Å; P112-M116 WeakPolarHBondContact O-CG 3.31Å; P112-M116 PolarHBondContact O-N 3.02Å; F113-M116 HydrophobicContact CD1-CE 4.4Å; F113-M116 HydrophobicContact CD1-SD 3.87Å; F113-M116 HydrophobicContact CE1-CE 4.44Å; F113-M116 HydrophobicContact CE1-SD 4.31Å; F113-M116 HydrophobicContact CG-SD 4.48Å; F113-M116 PolarHBondContact O-N 3.48Å; F113-M116 VanDerWaalsContact O-N 3.14Å; M116-D120 HydrophobicContact CB-CB 4.27Å; M116-D120 WeakPolarHBondContact CB-OD2 3.34Å; M116-D120 HydrophobicContact CE-CB 3.87Å; M116-D120 VanDerWaalsContact CE-OD2 3.3Å; M116-D120 WeakPolarHBondContact CE-OD2 3.4Å; M116-F124 HydrophobicContact CE-CD2 4.24Å; M116-F124 HydrophobicContact CE-CE1 4.35Å; M116-F124 HydrophobicContact CE-CE2 3.53Å; M116-F124 HydrophobicContact CE-CZ 3.59Å
117W98.4Very high98.1Very high22 Ų2246.6 Ų46.68%0.08327%0.269CS..  trans-68.6146.7169.8-71.491.4000110.7F27 G28 K31 F74 D119 D120 E142F27-W117 HydrophobicContact CD1-CH2 4.2Å; F27-W117 HydrophobicContact CD1-CZ2 4.02Å; F27-W117 AromaticContact CE1-CH2 3.48Å; F27-W117 HydrophobicContact CE1-CH2 3.48Å; F27-W117 VanDerWaalsContact CE1-CH2 3.48Å; F27-W117 AromaticContact CE1-CZ2 3.62Å; F27-W117 HydrophobicContact CE1-CZ2 3.62Å; F27-W117 HydrophobicContact CE1-CZ3 4.48Å; F27-W117 AromaticContact CE2-CH2 3.99Å; F27-W117 HydrophobicContact CE2-CH2 3.99Å; F27-W117 AromaticContact CZ-CH2 3.37Å; F27-W117 HydrophobicContact CZ-CH2 3.37Å; F27-W117 HydrophobicContact CZ-CZ2 4.02Å; F27-W117 HydrophobicContact CZ-CZ3 4.18Å; G28-W117 VanDerWaalsContact CA-CZ2 3.48Å; K31-W117 HydrophobicContact CD-CD2 3.84Å; K31-W117 HydrophobicContact CD-CE3 4.32Å; K31-W117 HydrophobicContact CD-CG 4.09Å; K31-W117 HydrophobicContact CD-CZ2 4.25Å; F74-W117 HydrophobicContact CE1-CZ3 4.28Å; F74-W117 HydrophobicContact CZ-CZ3 4.25Å; W117-D119 VanDerWaalsContact CB-OD1 3.3Å; W117-D119 WeakPolarHBondContact CB-OD1 3.32Å; W117-D119 PolarHBondContact O-N 2.73Å; W117-D119 VanDerWaalsContact O-N 3.16Å; W117-D120 PolarHBondContact N-OD2 3.1Å; W117-D120 WeakPolarHBondContact O-CB 3.48Å; W117-D120 PolarHBondContact O-N 2.8Å; W117-D120 VanDerWaalsContact O-N 3.1Å; W117-E142 HydrophobicContact CH2-CB 3.96Å; W117-E142 HydrophobicContact CH2-CG 3.87Å; W117-E142 HydrophobicContact CZ3-CB 3.65Å; W117-E142 HydrophobicContact CZ3-CG 4.02Å; W117-E142 WeakPolarHBondContact CZ3-O 3.44Å
118A98.1Very high98Very high37 Ų3746 Ų4631%0.30627%0.265SS..THydrogen-bonded Turntrans-64.1-23.3-172.500000113.2F139 I145A118-F139 HydrophobicContact CB-CE1 4.05Å; A118-F139 HydrophobicContact CB-CZ 4.41Å; A118-I145 HydrophobicContact CB-CD1 3.86Å; A118-I145 HydrophobicContact CB-CG1 4.13Å
119D98.5Very high98Very high2 Ų249.5 Ų49.51%0.01128%0.278CS..THydrogen-bonded Turntrans-80.7-24.417860.1-71000113F72 W117 V121 L122 W123 F137 F139 I145F72-D119 HydrophobicContact CE1-CB 4.32Å; F72-D119 VanDerWaalsContact CE1-OD2 3.29Å; F72-D119 WeakPolarHBondContact CE1-OD2 3.16Å; F72-D119 VanDerWaalsContact CZ-OD2 3.29Å; F72-D119 WeakPolarHBondContact CZ-OD2 3.39Å; W117-D119 VanDerWaalsContact CB-OD1 3.3Å; W117-D119 WeakPolarHBondContact CB-OD1 3.32Å; W117-D119 PolarHBondContact O-N 2.73Å; W117-D119 VanDerWaalsContact O-N 3.16Å; D119-V121 PolarHBondContact O-N 3.36Å; D119-L122 WeakPolarHBondContact O-CA 3.38Å; D119-L122 VanDerWaalsContact O-CB 3.29Å; D119-L122 WeakPolarHBondContact O-CB 3.3Å; D119-L122 PolarHBondContact O-N 2.87Å; D119-W123 PolarHBondContact OD2-NE1 2.69Å; D119-F137 HydrophobicContact CB-CD1 3.62Å; D119-F137 HydrophobicContact CB-CD2 4.08Å; D119-F137 HydrophobicContact CB-CE1 3.62Å; D119-F137 HydrophobicContact CB-CE2 4.06Å; D119-F137 HydrophobicContact CB-CG 3.88Å; D119-F137 HydrophobicContact CB-CZ 3.84Å; D119-F139 HydrophobicContact CB-CE2 4.43Å; D119-F139 HydrophobicContact CB-CZ 4.14Å; D119-F139 WeakPolarHBondContact OD1-CZ 3.04Å; D119-I145 HydrophobicContact CB-CD1 4.12Å
120D98.6Very high98Very high4 Ų449.3 Ų49.32%0.02127%0.271CS..Hα-helixtrans-55.6-41.4-173.1-67.7-4.4000111.7F113 M116 W117 L122 W123 F124F113-D120 HydrophobicContact CD1-CB 4.33Å; F113-D120 HydrophobicContact CE1-CB 4.44Å; M116-D120 HydrophobicContact CB-CB 4.27Å; M116-D120 WeakPolarHBondContact CB-OD2 3.34Å; M116-D120 HydrophobicContact CE-CB 3.87Å; M116-D120 VanDerWaalsContact CE-OD2 3.3Å; M116-D120 WeakPolarHBondContact CE-OD2 3.4Å; W117-D120 PolarHBondContact N-OD2 3.1Å; W117-D120 WeakPolarHBondContact O-CB 3.48Å; W117-D120 PolarHBondContact O-N 2.8Å; W117-D120 VanDerWaalsContact O-N 3.1Å; D120-L122 PolarHBondContact O-N 3.22Å; D120-L122 VanDerWaalsContact O-N 3.1Å; D120-W123 HydrophobicContact CB-CZ2 4.32Å; D120-W123 PolarHBondContact O-N 2.76Å; D120-W123 WeakPolarHBondContact OD1-CZ2 3.39Å; D120-W123 PolarHBondContact OD1-NE1 3.45Å; D120-F124 HydrophobicContact CB-CD2 3.87Å; D120-F124 HydrophobicContact CB-CE2 4.08Å; D120-F124 WeakPolarHBondContact O-CB 3.04Å; D120-F124 WeakPolarHBondContact O-CD2 3.32Å; D120-F124 PolarHBondContact O-N 2.93Å
121V98.2Very high98Very high72 Ų7246.1 Ų46.144%0.43626%0.257SS..Hα-helixtrans-60.3-22.9178.772.20000113.3F113 D119 P125F113-V121 HydrophobicContact CB-CB 4.32Å; F113-V121 HydrophobicContact CB-CG2 4.38Å; F113-V121 HydrophobicContact CD1-CB 3.85Å; F113-V121 HydrophobicContact CD1-CG2 4.24Å; F113-V121 HydrophobicContact CD2-CG2 4.16Å; F113-V121 HydrophobicContact CE1-CB 4.3Å; F113-V121 HydrophobicContact CG-CB 4.03Å; F113-V121 HydrophobicContact CG-CG2 4.01Å; D119-V121 PolarHBondContact O-N 3.36Å; V121-P125 WeakPolarHBondContact O-CD 3.19Å
122L98.5Very high98Very high69 Ų6949.3 Ų49.336%0.36127%0.27SS..Hα-helixtrans-86-39.5-176.9-58.3172.6000112.1D119 D120 F137 I145 L150D119-L122 WeakPolarHBondContact O-CA 3.38Å; D119-L122 VanDerWaalsContact O-CB 3.29Å; D119-L122 WeakPolarHBondContact O-CB 3.3Å; D119-L122 PolarHBondContact O-N 2.87Å; D120-L122 PolarHBondContact O-N 3.22Å; D120-L122 VanDerWaalsContact O-N 3.1Å; L122-F137 HydrophobicContact CD1-CE1 3.66Å; L122-F137 HydrophobicContact CD1-CZ 4.39Å; L122-I145 HydrophobicContact CD1-CD1 4.33Å; L122-L150 HydrophobicContact CB-CD2 4.21Å; L122-L150 WeakPolarHBondContact O-CD2 3.38Å
123W98.6Very high98.1Very high2 Ų248.1 Ų48.11%0.00826%0.263CS..Hα-helixtrans-103.9-21.5-175.662.1-100.9000114.4L9 L11 I70 V85 D119 D120 P125 L126 L127 F133 L150L9-W123 HydrophobicContact CD2-CH2 3.94Å; L9-W123 HydrophobicContact CD2-CZ2 4.17Å; L11-W123 HydrophobicContact CD2-CH2 4.27Å; I70-W123 HydrophobicContact CD1-CD2 3.94Å; I70-W123 HydrophobicContact CD1-CG 3.82Å; V85-W123 HydrophobicContact CG1-CZ3 4.31Å; D119-W123 PolarHBondContact OD2-NE1 2.69Å; D120-W123 HydrophobicContact CB-CZ2 4.32Å; D120-W123 PolarHBondContact O-N 2.76Å; D120-W123 WeakPolarHBondContact OD1-CZ2 3.39Å; D120-W123 PolarHBondContact OD1-NE1 3.45Å; W123-P125 VanDerWaalsContact C-CD 3.43Å; W123-P125 VanDerWaalsContact C-N 3.32Å; W123-L126 WeakPolarHBondContact O-CB 3.27Å; W123-L126 PolarHBondContact O-N 3.19Å; W123-L127 HydrophobicContact CE3-CB 4.32Å; W123-L127 HydrophobicContact CE3-CD1 4.41Å; W123-L127 HydrophobicContact CZ3-CB 4.33Å; W123-L127 HydrophobicContact CZ3-CD1 3.63Å; W123-L127 PolarHBondContact O-N 2.69Å; W123-F133 HydrophobicContact CB-CD2 4.37Å; W123-F133 HydrophobicContact CB-CE2 4.14Å; W123-F133 HydrophobicContact CB-CZ 4.38Å; W123-F133 HydrophobicContact CD2-CE2 4.38Å; W123-F133 HydrophobicContact CD2-CZ 4.26Å; W123-F133 HydrophobicContact CE3-CE1 4.37Å; W123-F133 HydrophobicContact CE3-CE2 4.18Å; W123-F133 AromaticContact CE3-CZ 3.62Å; W123-F133 HydrophobicContact CE3-CZ 3.62Å; W123-F133 HydrophobicContact CG-CE2 4.38Å; W123-F133 HydrophobicContact CZ3-CZ 4.3Å; W123-L150 HydrophobicContact CB-CD1 3.99Å; W123-L150 HydrophobicContact CB-CD2 3.87Å
124F98.4Very high98.1Very high0 Ų047.3 Ų47.30%026%0.263CS..Hα-helixtrans-52.8-40.6175.2-106.7-105.9000113.9L11 V18 L20 I111 F113 M116 D120 L126 L127 L128L11-F124 HydrophobicContact CD1-CE1 4.35Å; L11-F124 HydrophobicContact CD1-CZ 3.69Å; L11-F124 HydrophobicContact CG-CZ 4.19Å; V18-F124 HydrophobicContact CG2-CE1 4.38Å; L20-F124 HydrophobicContact CD2-CZ 4.01Å; I111-F124 HydrophobicContact CD1-CD1 3.97Å; I111-F124 HydrophobicContact CD1-CE1 4.26Å; F113-F124 HydrophobicContact CE1-CB 3.78Å; F113-F124 HydrophobicContact CE1-CD1 4.34Å; F113-F124 HydrophobicContact CE1-CD2 4.22Å; F113-F124 AromaticContact CE1-CG 3.87Å; F113-F124 HydrophobicContact CE1-CG 3.87Å; F113-F124 HydrophobicContact CZ-CB 3.85Å; F113-F124 HydrophobicContact CZ-CD1 4.41Å; F113-F124 HydrophobicContact CZ-CG 4.19Å; M116-F124 HydrophobicContact CE-CD2 4.24Å; M116-F124 HydrophobicContact CE-CE1 4.35Å; M116-F124 HydrophobicContact CE-CE2 3.53Å; M116-F124 HydrophobicContact CE-CZ 3.59Å; D120-F124 HydrophobicContact CB-CD2 3.87Å; D120-F124 HydrophobicContact CB-CE2 4.08Å; D120-F124 WeakPolarHBondContact O-CB 3.04Å; D120-F124 WeakPolarHBondContact O-CD2 3.32Å; D120-F124 PolarHBondContact O-N 2.93Å; F124-L126 VanDerWaalsContact C-N 3.26Å; F124-L126 PolarHBondContact O-N 3.3Å; F124-L127 HydrophobicContact CD1-CD2 4.35Å; F124-L127 WeakPolarHBondContact O-CB 3.45Å; F124-L127 PolarHBondContact O-N 3.25Å; F124-L127 VanDerWaalsContact O-N 3.14Å; F124-L128 WeakPolarHBondContact O-CG 3.39Å; F124-L128 PolarHBondContact O-N 3.35Å
125P98.1Very high98.1Very high54 Ų5443.6 Ų43.635%0.35123%0.225SC..Hα-helixtrans-58.7-35.8177.5-27.436.5000113.5V121 W123 Q129V121-P125 WeakPolarHBondContact O-CD 3.19Å; W123-P125 VanDerWaalsContact C-CD 3.43Å; W123-P125 VanDerWaalsContact C-N 3.32Å; P125-Q129 WeakPolarHBondContact O-CB 3.17Å; P125-Q129 VanDerWaalsContact O-CG 3.26Å; P125-Q129 WeakPolarHBondContact O-CG 3.18Å; P125-Q129 PolarHBondContact O-N 3.02Å; P125-Q129 VanDerWaalsContact O-N 3.17Å; P125-Q129 PolarHBondContact O-NE2 3.4Å
126L98.3Very high98.2Very high28 Ų2841.6 Ų41.615%0.14721%0.213CC..Hα-helixtrans-67.9-45.4175.6-59176.2000110.4W123 F124 L128 Q129 K130 K131 F133 L150W123-L126 WeakPolarHBondContact O-CB 3.27Å; W123-L126 PolarHBondContact O-N 3.19Å; F124-L126 VanDerWaalsContact C-N 3.26Å; F124-L126 PolarHBondContact O-N 3.3Å; L126-L128 PolarHBondContact O-N 2.93Å; L126-Q129 CarbonylContact O-C 3.53Å; L126-Q129 PolarHBondContact O-N 2.88Å; L126-K130 PolarHBondContact O-N 3.26Å; L126-K131 HydrophobicContact CB-CB 4.15Å; L126-K131 HydrophobicContact CD2-CB 4.42Å; L126-K131 HydrophobicContact CD2-CD 3.86Å; L126-K131 WeakPolarHBondContact O-CB 3.2Å; L126-K131 PolarHBondContact O-N 2.8Å; L126-F133 HydrophobicContact CB-CD1 3.79Å; L126-F133 HydrophobicContact CB-CE1 4.35Å; L126-F133 HydrophobicContact CD1-CB 3.77Å; L126-F133 HydrophobicContact CD1-CD1 4.26Å; L126-F133 HydrophobicContact CD1-CG 4.16Å; L126-L150 HydrophobicContact CD1-CD1 4.36Å; L126-L150 HydrophobicContact CD1-CD2 4.02Å; L126-L150 HydrophobicContact CD1-CG 4.13Å
127L97.6Very high98.2Very high0 Ų041.1 Ų41.10%021%0.21CC..Hα-helixtrans-56.6-46.6175.2168.7152.6000111.8L11 I13 I67 V85 R87 W123 F124 Q129 K130 F133L11-L127 HydrophobicContact CB-CD1 3.81Å; L11-L127 HydrophobicContact CD2-CD1 4.01Å; L11-L127 HydrophobicContact CG-CD1 3.64Å; I13-L127 HydrophobicContact CD1-CD2 3.31Å; I13-L127 HydrophobicContact CD1-CG 4.09Å; I13-L127 HydrophobicContact CG1-CD2 4.44Å; I67-L127 HydrophobicContact CD1-CB 3.78Å; I67-L127 HydrophobicContact CD1-CD1 3.38Å; I67-L127 HydrophobicContact CD1-CG 3.46Å; I67-L127 VanDerWaalsContact CD1-CG 3.46Å; V85-L127 HydrophobicContact CG1-CD1 4.41Å; R87-L127 PolarHBondContact NH1-O 3.02Å; W123-L127 HydrophobicContact CE3-CB 4.32Å; W123-L127 HydrophobicContact CE3-CD1 4.41Å; W123-L127 HydrophobicContact CZ3-CB 4.33Å; W123-L127 HydrophobicContact CZ3-CD1 3.63Å; W123-L127 PolarHBondContact O-N 2.69Å; F124-L127 HydrophobicContact CD1-CD2 4.35Å; F124-L127 WeakPolarHBondContact O-CB 3.45Å; F124-L127 PolarHBondContact O-N 3.25Å; F124-L127 VanDerWaalsContact O-N 3.14Å; L127-Q129 VanDerWaalsContact C-N 3.3Å; L127-Q129 PolarHBondContact O-N 2.7Å; L127-K130 PolarHBondContact O-N 3Å; L127-K130 VanDerWaalsContact O-N 3.1Å; L127-F133 HydrophobicContact CB-CE1 4.14Å
128L96.5Very high98.2Very high56 Ų5642.9 Ų42.929%0.29322%0.219SC..Hα-helixtrans-63.2-38.4179.5-69.6177.6000111.5R87 I111 F124 L126 K130R87-L128 PolarHBondContact NH1-O 3.44Å; R87-L128 VanDerWaalsContact NH1-O 3.12Å; I111-L128 HydrophobicContact CD1-CD1 4.13Å; F124-L128 WeakPolarHBondContact O-CG 3.39Å; F124-L128 PolarHBondContact O-N 3.35Å; L126-L128 PolarHBondContact O-N 2.93Å; L128-K130 PolarHBondContact O-N 2.8Å
129Q96.4Very high98.2Very high115 Ų11541.1 Ų41.154%0.53720%0.204SC..THydrogen-bonded Turntrans-75.93.2176.2-69.9173.152.200114.5P125 L126 L127 K131P125-Q129 WeakPolarHBondContact O-CB 3.17Å; P125-Q129 VanDerWaalsContact O-CG 3.26Å; P125-Q129 WeakPolarHBondContact O-CG 3.18Å; P125-Q129 PolarHBondContact O-N 3.02Å; P125-Q129 VanDerWaalsContact O-N 3.17Å; P125-Q129 PolarHBondContact O-NE2 3.4Å; L126-Q129 CarbonylContact O-C 3.53Å; L126-Q129 PolarHBondContact O-N 2.88Å; L127-Q129 VanDerWaalsContact C-N 3.3Å; L127-Q129 PolarHBondContact O-N 2.7Å; Q129-K131 HydrophobicContact CB-CD 3.97Å; Q129-K131 HydrophobicContact CB-CG 4.02Å; Q129-K131 PolarHBondContact O-N 3.5Å
130K96.6Very high98.2Very high129 Ų12946.2 Ų46.256%0.56123%0.228SC*.THydrogen-bonded Turntrans60.529.2-175.5-62.1-176.3169-158.30113.5R87 D89 L126 L127 L128R87-K130 VanDerWaalsContact CZ-CE 3.44Å; D89-K130 VanDerWaalsContact OD2-CE 3.22Å; D89-K130 WeakPolarHBondContact OD2-CE 3.03Å; D89-K130 IonicContact OD2-NZ 2.67Å; D89-K130 PolarHBondContact OD2-NZ 3.38Å; L126-K130 PolarHBondContact O-N 3.26Å; L127-K130 PolarHBondContact O-N 3Å; L127-K130 VanDerWaalsContact O-N 3.1Å; L128-K130 PolarHBondContact O-N 2.8Å
131K98.4Very high98Very high62 Ų6248.4 Ų48.427%0.2725%0.251SS..  trans-89.4144.2176.5-68.1173.7160-155.90110.2L126 Q129 E152L126-K131 HydrophobicContact CB-CB 4.15Å; L126-K131 HydrophobicContact CD2-CB 4.42Å; L126-K131 HydrophobicContact CD2-CD 3.86Å; L126-K131 WeakPolarHBondContact O-CB 3.2Å; L126-K131 PolarHBondContact O-N 2.8Å; Q129-K131 HydrophobicContact CB-CD 3.97Å; Q129-K131 HydrophobicContact CB-CG 4.02Å; Q129-K131 PolarHBondContact O-N 3.5Å; K131-E152 HydrophobicContact CB-CG 4.29Å; K131-E152 VanDerWaalsContact CD-CD 3.49Å; K131-E152 HydrophobicContact CD-CG 4.43Å; K131-E152 WeakPolarHBondContact CD-OE1 3.46Å; K131-E152 WeakPolarHBondContact CD-OE2 3.48Å; K131-E152 VanDerWaalsContact CE-OE1 3.25Å; K131-E152 WeakPolarHBondContact CE-OE1 3.38Å; K131-E152 WeakPolarHBondContact CE-OE2 3.42Å; K131-E152 IonicContact NZ-OE1 3.42Å; K131-E152 PolarHBondContact NZ-OE1 2.86Å; K131-E152 IonicContact NZ-OE2 2.73Å; K131-E152 PolarHBondContact NZ-OE2 3.35Å
132K98.8Very high97.6Very high82 Ų8248 Ų4836%0.35725%0.245SC..EExtended strand (participates in β ladder)trans-86.6146.5172.5-65.2177.1-175.8172.10110.1I67 E152 V153 Q154 L156I67-K132 CarbonylContact O-C 3.47Å; I67-K132 WeakPolarHBondContact O-CA 3.37Å; K132-E152 WeakPolarHBondContact O-CA 3.26Å; K132-V153 HydrophobicContact CB-CG2 3.92Å; K132-V153 WeakPolarHBondContact CB-O 3.39Å; K132-V153 PolarHBondContact O-N 3.17Å; K132-Q154 WeakPolarHBondContact CD-O 3.49Å; K132-Q154 PolarHBondContact NZ-O 3.32Å; K132-L156 HydrophobicContact CB-CD1 3.96Å; K132-L156 HydrophobicContact CB-CG 4.05Å; K132-L156 HydrophobicContact CD-CD1 3.98Å; K132-L156 HydrophobicContact CD-CG 4.05Å; K132-L156 HydrophobicContact CG-CD1 3.92Å; K132-L156 HydrophobicContact CG-CG 4.32Å
133F98.8Very high97.3Very high0 Ų050.2 Ų50.20%026%0.257CS..EExtended strand (participates in β ladder)trans-148.2153.2-177.755.5-93.5000114I67 G68 N69 I70 V85 W123 L126 L127 L150 E151 L156I67-F133 HydrophobicContact CD1-CE1 4.11Å; I67-F133 HydrophobicContact CD1-CZ 4.41Å; I67-F133 WeakPolarHBondContact O-CD1 3.44Å; I67-F133 PolarHBondContact O-N 3.29Å; G68-F133 WeakPolarHBondContact CA-O 3.44Å; N69-F133 PolarHBondContact N-O 2.93Å; N69-F133 VanDerWaalsContact N-O 3.11Å; I70-F133 HydrophobicContact CD1-CE2 3.87Å; I70-F133 HydrophobicContact CG1-CD2 4.36Å; I70-F133 HydrophobicContact CG1-CE2 3.92Å; V85-F133 HydrophobicContact CB-CZ 4.41Å; V85-F133 HydrophobicContact CG1-CZ 4.28Å; V85-F133 HydrophobicContact CG2-CE2 4.48Å; W123-F133 HydrophobicContact CB-CD2 4.37Å; W123-F133 HydrophobicContact CB-CE2 4.14Å; W123-F133 HydrophobicContact CB-CZ 4.38Å; W123-F133 HydrophobicContact CD2-CE2 4.38Å; W123-F133 HydrophobicContact CD2-CZ 4.26Å; W123-F133 HydrophobicContact CE3-CE1 4.37Å; W123-F133 HydrophobicContact CE3-CE2 4.18Å; W123-F133 AromaticContact CE3-CZ 3.62Å; W123-F133 HydrophobicContact CE3-CZ 3.62Å; W123-F133 HydrophobicContact CG-CE2 4.38Å; W123-F133 HydrophobicContact CZ3-CZ 4.3Å; L126-F133 HydrophobicContact CB-CD1 3.79Å; L126-F133 HydrophobicContact CB-CE1 4.35Å; L126-F133 HydrophobicContact CD1-CB 3.77Å; L126-F133 HydrophobicContact CD1-CD1 4.26Å; L126-F133 HydrophobicContact CD1-CG 4.16Å; L127-F133 HydrophobicContact CB-CE1 4.14Å; F133-L150 HydrophobicContact CB-CD1 4.19Å; F133-L150 HydrophobicContact CD2-CD1 4.06Å; F133-L150 HydrophobicContact CG-CD1 4.39Å; F133-E151 CarbonylContact C-O 3.46Å; F133-E151 WeakPolarHBondContact CA-O 3.31Å; F133-E151 WeakPolarHBondContact CB-O 3.44Å; F133-L156 WeakPolarHBondContact O-CD2 3.34Å
134V98.8Very high97.3Very high51 Ų5153.8 Ų53.831%0.30928%0.278SS..EExtended strand (participates in β ladder)trans-118.6137.5167.4-63.50000109.5N69 L150 E151 V153 L156N69-V134 CarbonylContact O-C 3.54Å; N69-V134 WeakPolarHBondContact O-CA 3.17Å; V134-L150 WeakPolarHBondContact O-CA 3.28Å; V134-E151 HydrophobicContact CG2-CB 4.08Å; V134-E151 PolarHBondContact N-O 2.97Å; V134-E151 PolarHBondContact O-N 2.87Å; V134-V153 HydrophobicContact CG1-CG1 4.27Å; V134-V153 HydrophobicContact CG1-CG2 4.27Å; V134-V153 HydrophobicContact CG2-CG1 3.82Å; V134-L156 HydrophobicContact CG1-CD2 3.85Å
135G98.6Very high97.3Very high10 Ų1055.9 Ų55.910%0.10329%0.289CS..EExtended strand (participates in β ladder)trans-133.8151-173.700000112.6N69 I70 K71 K149N69-G135 PolarHBondContact O-N 3.01Å; I70-G135 WeakPolarHBondContact CA-O 3.12Å; K71-G135 PolarHBondContact N-O 2.99Å; G135-K149 CarbonylContact C-O 3.55Å; G135-K149 WeakPolarHBondContact CA-O 3.41Å
136Y98.8Very high97.3Very high68 Ų6857.4 Ų57.427%0.26729%0.294SS..EExtended strand (participates in β ladder)trans-139.3129.5165.9173.3-88.5000108.6K71 E73 K138 H148 K149K71-Y136 HydrophobicContact CB-CD2 4Å; K71-Y136 CarbonylContact O-C 3.58Å; K71-Y136 VanDerWaalsContact O-CA 3.29Å; K71-Y136 WeakPolarHBondContact O-CA 3.3Å; E73-Y136 HydrophobicContact CB-CE2 4.19Å; E73-Y136 VanDerWaalsContact CB-OH 3.32Å; E73-Y136 WeakPolarHBondContact CB-OH 3.47Å; E73-Y136 VanDerWaalsContact CD-OH 3.29Å; E73-Y136 PolarHBondContact OE2-OH 3.04Å; Y136-K138 HydrophobicContact CE1-CB 4.02Å; Y136-H148 CarbonylContact O-C 3.44Å; Y136-H148 WeakPolarHBondContact O-CA 3.19Å; Y136-H148 WeakPolarHBondContact O-CB 3.39Å; Y136-K149 PolarHBondContact N-O 2.76Å; Y136-K149 PolarHBondContact O-N 3.15Å
137F98.8Very high97.3Very high0 Ų058.9 Ų58.90%031%0.307CS..EExtended strand (participates in β ladder)trans-131.2130.1176.9-63.3-93.6000110I70 K71 F72 E73 D119 L122 F139 I145 H148I70-F137 HydrophobicContact CG2-CD2 3.44Å; I70-F137 VanDerWaalsContact CG2-CD2 3.44Å; I70-F137 HydrophobicContact CG2-CE2 3.69Å; K71-F137 PolarHBondContact O-N 3.44Å; F72-F137 WeakPolarHBondContact CA-O 3.4Å; F72-F137 HydrophobicContact CD1-CB 3.85Å; F72-F137 HydrophobicContact CD1-CD2 4.41Å; F72-F137 HydrophobicContact CD1-CG 4.48Å; F72-F137 HydrophobicContact CE1-CB 4.04Å; F72-F137 AromaticContact CE1-CD2 3.89Å; F72-F137 HydrophobicContact CE1-CD2 3.89Å; F72-F137 HydrophobicContact CE1-CG 4.2Å; E73-F137 PolarHBondContact N-O 3.28Å; D119-F137 HydrophobicContact CB-CD1 3.62Å; D119-F137 HydrophobicContact CB-CD2 4.08Å; D119-F137 HydrophobicContact CB-CE1 3.62Å; D119-F137 HydrophobicContact CB-CE2 4.06Å; D119-F137 HydrophobicContact CB-CG 3.88Å; D119-F137 HydrophobicContact CB-CZ 3.84Å; L122-F137 HydrophobicContact CD1-CE1 3.66Å; L122-F137 HydrophobicContact CD1-CZ 4.39Å; F137-F139 HydrophobicContact CB-CD2 3.97Å; F137-F139 HydrophobicContact CB-CE2 3.56Å; F137-F139 HydrophobicContact CG-CE2 4.34Å; F137-I145 HydrophobicContact CD1-CD1 4.03Å; F137-I145 HydrophobicContact CD1-CG2 4.29Å; F137-I145 HydrophobicContact CE1-CD1 4.46Å; F137-H148 HydrophobicContact CD1-CB 3.27Å; F137-H148 HydrophobicContact CE1-CB 3.46Å; F137-H148 VanDerWaalsContact CE1-CB 3.46Å; F137-H148 AromaticContact CE1-CG 3.86Å; F137-H148 HydrophobicContact CG-CB 4.05Å; F137-H148 HydrophobicContact CZ-CB 4.4Å
138K98.6Very high97.3Very high60 Ų6063.6 Ų63.626%0.26133%0.329SS..EExtended strand (participates in β ladder)trans-105121.9171.5-177169.9179.2146.30109.7E73 Y136 L146 S147E73-K138 HydrophobicContact CB-CG 4.37Å; E73-K138 CarbonylContact O-C 3.49Å; E73-K138 VanDerWaalsContact O-CA 3.32Å; E73-K138 WeakPolarHBondContact O-CA 3.38Å; E73-K138 WeakPolarHBondContact OE1-CD 3.23Å; E73-K138 WeakPolarHBondContact OE1-CE 3.42Å; E73-K138 IonicContact OE1-NZ 2.67Å; E73-K138 PolarHBondContact OE1-NZ 2.9Å; Y136-K138 HydrophobicContact CE1-CB 4.02Å; K138-L146 HydrophobicContact CG-CB 4.44Å; K138-L146 HydrophobicContact CG-CD1 4.5Å; K138-L146 PolarHBondContact O-N 2.72Å; K138-S147 PolarHBondContact N-O 2.94Å
139F98.4Very high97.4Very high0 Ų067.9 Ų67.90%035%0.345CS..EExtended strand (participates in β ladder)trans-109.5145.9-176.2-83.3-95.8000112.6F72 E73 F74 V75 A118 D119 F137 V144 I145F72-F139 HydrophobicContact CD1-CD2 4.15Å; F72-F139 AromaticContact CD1-CE2 3.74Å; F72-F139 HydrophobicContact CD1-CE2 3.74Å; F72-F139 HydrophobicContact CE1-CE2 4.01Å; E73-F139 PolarHBondContact O-N 2.61Å; F74-F139 HydrophobicContact CD1-CB 3.56Å; F74-F139 HydrophobicContact CD1-CG 4.39Å; F74-F139 HydrophobicContact CE1-CB 3.54Å; F74-F139 HydrophobicContact CE1-CD1 4.42Å; F74-F139 HydrophobicContact CE1-CD2 4.32Å; F74-F139 AromaticContact CE1-CG 3.88Å; F74-F139 HydrophobicContact CE1-CG 3.88Å; F74-F139 HydrophobicContact CG-CB 4.32Å; F74-F139 HydrophobicContact CZ-CB 4.29Å; F74-F139 HydrophobicContact CZ-CD2 4.31Å; F74-F139 HydrophobicContact CZ-CG 4.32Å; V75-F139 WeakPolarHBondContact CG2-O 3.45Å; V75-F139 PolarHBondContact N-O 3.08Å; A118-F139 HydrophobicContact CB-CE1 4.05Å; A118-F139 HydrophobicContact CB-CZ 4.41Å; D119-F139 HydrophobicContact CB-CE2 4.43Å; D119-F139 HydrophobicContact CB-CZ 4.14Å; D119-F139 WeakPolarHBondContact OD1-CZ 3.04Å; F137-F139 HydrophobicContact CB-CD2 3.97Å; F137-F139 HydrophobicContact CB-CE2 3.56Å; F137-F139 HydrophobicContact CG-CE2 4.34Å; F139-V144 CarbonylContact C-O 3.57Å; F139-V144 VanDerWaalsContact CA-O 3.3Å; F139-V144 WeakPolarHBondContact CA-O 3.45Å; F139-I145 HydrophobicContact CD1-CG1 4.12Å; F139-I145 HydrophobicContact CE1-CD1 4.36Å; F139-I145 HydrophobicContact CE1-CG1 3.54Å; F139-I145 HydrophobicContact CE2-CG1 4Å; F139-I145 HydrophobicContact CZ-CD1 3.98Å; F139-I145 HydrophobicContact CZ-CG1 3.47Å; F139-I145 VanDerWaalsContact CZ-CG1 3.47Å
140Q97.6Very high97.5Very high109 Ų10964.6 Ų64.651%0.50933%0.331SS..EExtended strand (participates in β ladder)trans-109.3113.8160.3-177.7173.133.500108.6V144 L146Q140-V144 HydrophobicContact CB-CB 4.39Å; Q140-V144 PolarHBondContact N-O 3.35Å; Q140-L146 HydrophobicContact CB-CD1 3.98Å; Q140-L146 HydrophobicContact CB-CD2 3.98Å; Q140-L146 HydrophobicContact CB-CG 3.91Å
141G94.3Very high97.6Very high49 Ų4964.1 Ų64.151%0.50533%0.33SS..THydrogen-bonded Turntrans63.2-151.5-16600000111F74F74-G141 VanDerWaalsContact CD1-O 3.3Å; F74-G141 WeakPolarHBondContact CD1-O 3.44Å; F74-G141 WeakPolarHBondContact CE1-O 3.3Å
142E91.3Very high97.6Very high65 Ų6566.3 Ų66.330%0.30434%0.342SS..THydrogen-bonded Turntrans-99.4-7.7-177.9-62.2-167.3-176.200114.5F27 K31 W117F27-E142 HydrophobicContact CE2-CG 4.29Å; K31-E142 PolarHBondContact NZ-O 2.91Å; K31-E142 IonicContact NZ-OE2 3.7Å; W117-E142 HydrophobicContact CH2-CB 3.96Å; W117-E142 HydrophobicContact CH2-CG 3.87Å; W117-E142 HydrophobicContact CZ3-CB 3.65Å; W117-E142 HydrophobicContact CZ3-CG 4.02Å; W117-E142 WeakPolarHBondContact CZ3-O 3.44Å
143D92.6Very high97.6Very high115 Ų11564.2 Ų64.262%0.61534%0.336SS*.THydrogen-bonded Turntrans-122-15.1-165.8-56.5-37.5000114.2K31K31-D143 WeakPolarHBondContact CE-OD1 3.36Å; K31-D143 IonicContact NZ-OD1 3.6Å; K31-D143 PolarHBondContact NZ-OD1 3.31Å
144V96.8Very high97.4Very high76 Ų7672.8 Ų72.846%0.46138%0.376SS..EExtended strand (participates in β ladder)trans-112.8112.3-175.1-176.50000110.7F139 Q140 L146F139-V144 CarbonylContact C-O 3.57Å; F139-V144 VanDerWaalsContact CA-O 3.3Å; F139-V144 WeakPolarHBondContact CA-O 3.45Å; Q140-V144 HydrophobicContact CB-CB 4.39Å; Q140-V144 PolarHBondContact N-O 3.35Å; V144-L146 HydrophobicContact CG1-CD2 4.24Å
145I98.4Very high97.2Very high44 Ų4478 Ų7823%0.22640%0.397CS..EExtended strand (participates in β ladder)trans-80.3116.6169.3-62.2168.3000108.6A118 D119 L122 F137 F139 H148A118-I145 HydrophobicContact CB-CD1 3.86Å; A118-I145 HydrophobicContact CB-CG1 4.13Å; D119-I145 HydrophobicContact CB-CD1 4.12Å; L122-I145 HydrophobicContact CD1-CD1 4.33Å; F137-I145 HydrophobicContact CD1-CD1 4.03Å; F137-I145 HydrophobicContact CD1-CG2 4.29Å; F137-I145 HydrophobicContact CE1-CD1 4.46Å; F139-I145 HydrophobicContact CD1-CG1 4.12Å; F139-I145 HydrophobicContact CE1-CD1 4.36Å; F139-I145 HydrophobicContact CE1-CG1 3.54Å; F139-I145 HydrophobicContact CE2-CG1 4Å; F139-I145 HydrophobicContact CZ-CD1 3.98Å; F139-I145 HydrophobicContact CZ-CG1 3.47Å; F139-I145 VanDerWaalsContact CZ-CG1 3.47Å; I145-H148 HydrophobicContact CG2-CB 4.07Å
146L98.3Very high96.7Very high86 Ų8681.5 Ų81.545%0.4541%0.413SS..EExtended strand (participates in β ladder)trans-81.9-37.9175.6-65-176.5000112.4V75 K138 Q140 V144V75-L146 HydrophobicContact CG2-CD1 3.6Å; K138-L146 HydrophobicContact CG-CB 4.44Å; K138-L146 HydrophobicContact CG-CD1 4.5Å; K138-L146 PolarHBondContact O-N 2.72Å; Q140-L146 HydrophobicContact CB-CD1 3.98Å; Q140-L146 HydrophobicContact CB-CD2 3.98Å; Q140-L146 HydrophobicContact CB-CG 3.91Å; V144-L146 HydrophobicContact CG1-CD2 4.24Å
147S98.3Very high96.6Very high59 Ų5982.2 Ų82.241%0.41342%0.42SS..EExtended strand (participates in β ladder)trans-158.6154.1175.764.10000110.3K138K138-S147 PolarHBondContact N-O 2.94Å
148H98.6Very high96.5Very high100 Ų10086.5 Ų86.546%0.46344%0.442SS..EExtended strand (participates in β ladder)trans-150.1160.3175.767.994.6000112.5Y136 F137 I145Y136-H148 CarbonylContact O-C 3.44Å; Y136-H148 WeakPolarHBondContact O-CA 3.19Å; Y136-H148 WeakPolarHBondContact O-CB 3.39Å; F137-H148 HydrophobicContact CD1-CB 3.27Å; F137-H148 HydrophobicContact CE1-CB 3.46Å; F137-H148 VanDerWaalsContact CE1-CB 3.46Å; F137-H148 AromaticContact CE1-CG 3.86Å; F137-H148 HydrophobicContact CG-CB 4.05Å; F137-H148 HydrophobicContact CZ-CB 4.4Å; I145-H148 HydrophobicContact CG2-CB 4.07Å
149K98.6Very high96.4Very high145 Ų14588 Ų8863%0.6345%0.452SS*.EExtended strand (participates in β ladder)trans-134.3138.3165.8-66.7-177.2178.1-176.90107.7G135 Y136G135-K149 CarbonylContact C-O 3.55Å; G135-K149 WeakPolarHBondContact CA-O 3.41Å; Y136-K149 PolarHBondContact N-O 2.76Å; Y136-K149 PolarHBondContact O-N 3.15Å
150L98.8Very high96.3Very high47 Ų4793.2 Ų93.225%0.24648%0.479CS..EExtended strand (participates in β ladder)trans-146.9124.4176.9-179.166.4000108.1L122 W123 L126 F133 V134L122-L150 HydrophobicContact CB-CD2 4.21Å; L122-L150 WeakPolarHBondContact O-CD2 3.38Å; W123-L150 HydrophobicContact CB-CD1 3.99Å; W123-L150 HydrophobicContact CB-CD2 3.87Å; L126-L150 HydrophobicContact CD1-CD1 4.36Å; L126-L150 HydrophobicContact CD1-CD2 4.02Å; L126-L150 HydrophobicContact CD1-CG 4.13Å; F133-L150 HydrophobicContact CB-CD1 4.19Å; F133-L150 HydrophobicContact CD2-CD1 4.06Å; F133-L150 HydrophobicContact CG-CD1 4.39Å; V134-L150 WeakPolarHBondContact O-CA 3.28Å
151E98.5Very high96.2Very high118 Ų11892.2 Ų92.255%0.55148%0.477SS*.EExtended strand (participates in β ladder)trans-132.9131.8-175.2-66176.1-169.300109.7F133 V134F133-E151 CarbonylContact C-O 3.46Å; F133-E151 WeakPolarHBondContact CA-O 3.31Å; F133-E151 WeakPolarHBondContact CB-O 3.44Å; V134-E151 HydrophobicContact CG2-CB 4.08Å; V134-E151 PolarHBondContact N-O 2.97Å; V134-E151 PolarHBondContact O-N 2.87Å
152E98.4Very high96.4Very high109 Ų10995.1 Ų95.151%0.50948%0.475SS..EExtended strand (participates in β ladder)trans-72135.1166.2178.6177.2170.200109.1K131 K132K131-E152 HydrophobicContact CB-CG 4.29Å; K131-E152 VanDerWaalsContact CD-CD 3.49Å; K131-E152 HydrophobicContact CD-CG 4.43Å; K131-E152 WeakPolarHBondContact CD-OE1 3.46Å; K131-E152 WeakPolarHBondContact CD-OE2 3.48Å; K131-E152 VanDerWaalsContact CE-OE1 3.25Å; K131-E152 WeakPolarHBondContact CE-OE1 3.38Å; K131-E152 WeakPolarHBondContact CE-OE2 3.42Å; K131-E152 IonicContact NZ-OE1 3.42Å; K131-E152 PolarHBondContact NZ-OE1 2.86Å; K131-E152 IonicContact NZ-OE2 2.73Å; K131-E152 PolarHBondContact NZ-OE2 3.35Å; K132-E152 WeakPolarHBondContact O-CA 3.26Å
153V98.1Very high96.7Very high37 Ų3797.2 Ų97.222%0.22449%0.487CS..EExtended strand (participates in β ladder)trans-130.3159.3-177.9-630000110.9K132 V134 E155 L156K132-V153 HydrophobicContact CB-CG2 3.92Å; K132-V153 WeakPolarHBondContact CB-O 3.39Å; K132-V153 PolarHBondContact O-N 3.17Å; V134-V153 HydrophobicContact CG1-CG1 4.27Å; V134-V153 HydrophobicContact CG1-CG2 4.27Å; V134-V153 HydrophobicContact CG2-CG1 3.82Å; V153-E155 WeakPolarHBondContact CG2-O 3.04Å; V153-L156 HydrophobicContact CG2-CD2 3.77Å; V153-L156 HydrophobicContact CG2-CG 4.26Å
154Q95.6Very high97Very high180 Ų18095.8 Ų95.884%0.84148%0.477SS*.SBendtrans-82.9-30.7175.2-64.1-174.7-9.900112K132K132-Q154 WeakPolarHBondContact CD-O 3.49Å; K132-Q154 PolarHBondContact NZ-O 3.32Å
155E93Very high97.1Very high161 Ų16197.5 Ų97.575%0.75248%0.479SS*.  trans-143.6160.1-173.6-61.4-175172.800111.8V153V153-E155 WeakPolarHBondContact CG2-O 3.04Å
156L90.1Very high96.9Very high84 Ų84102.4 Ų102.444%0.4450%0.502SS..  trans-137.80-169.7-71.9171.3000113.2K66 K132 F133 V134 V153K66-L156 HydrophobicContact CD-CB 4.37Å; K66-L156 HydrophobicContact CG-CD1 4.11Å; K66-L156 PolarHBondContact NZ-OXT 3.3Å; K66-L156 WeakPolarHBondContact O-CD1 3.41Å; K132-L156 HydrophobicContact CB-CD1 3.96Å; K132-L156 HydrophobicContact CB-CG 4.05Å; K132-L156 HydrophobicContact CD-CD1 3.98Å; K132-L156 HydrophobicContact CD-CG 4.05Å; K132-L156 HydrophobicContact CG-CD1 3.92Å; K132-L156 HydrophobicContact CG-CG 4.32Å; F133-L156 WeakPolarHBondContact O-CD2 3.34Å; V134-L156 HydrophobicContact CG1-CD2 3.85Å; V153-L156 HydrophobicContact CG2-CD2 3.77Å; V153-L156 HydrophobicContact CG2-CG 4.26Å

Retrieved 156 of 156 residues in 104.2 ms (Link to these results)

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