A0A077ZB83_TRITR Loading...

WD40 and Beach domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZB83, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 486 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
1M53.6Low72Confident168 Ų168105.2 Ų105.283%0.82855%0.551SS**  0114.30-164.2174.3-91.800106.9D5 I6 L9M1-D5 HydrophobicContact CG-CB 3.54Å; M1-I6 HydrophobicContact CG-CG1 3.93Å; M1-I6 HydrophobicContact SD-CG1 3.89Å; M1-L9 HydrophobicContact CE-CD1 3.29Å; M1-L9 HydrophobicContact SD-CD1 3.6Å
2T60.5Low72.6Confident82 Ų82106.1 Ų106.150%0.50355%0.551SS.*  trans-74.1161.2-179.665.30000110.3N4 D5 I6T2-N4 PolarHBondContact O-N 2.84Å; T2-D5 PolarHBondContact N-OD2 3.25Å; T2-D5 WeakPolarHBondContact O-CB 3.3Å; T2-D5 PolarHBondContact O-N 3.13Å; T2-D5 PolarHBondContact OG1-N 2.96Å; T2-D5 PolarHBondContact OG1-OD1 2.91Å; T2-D5 PolarHBondContact OG1-OD2 3.5Å; T2-I6 PolarHBondContact O-N 2.93Å
3K67.1Low73Confident187 Ų18799.7 Ų99.781%0.81352%0.521SS*.Hα-helixtrans-55.7-32.7176.5-170.2178178.7-178.50112.2G7K3-G7 PolarHBondContact O-N 2.96Å; K3-G7 VanDerWaalsContact O-N 3.15Å
4N71.8Confident73Confident137 Ų13793.6 Ų93.673%0.73349%0.489SS*.Hα-helixtrans-69.2-39.3175.4-70-9.6000112.2T2 I6 G7 R8T2-N4 PolarHBondContact O-N 2.84Å; N4-I6 VanDerWaalsContact C-N 3.29Å; N4-I6 PolarHBondContact O-N 3.21Å; N4-G7 PolarHBondContact O-N 3.24Å; N4-R8 PolarHBondContact O-N 2.61Å
5D76Confident73.2Confident56 Ų5695.1 Ų95.130%0.29950%0.497SS..Hα-helixtrans-62.3-39.9176.5-59.1-35.3000111.1M1 T2 R8 L9M1-D5 HydrophobicContact CG-CB 3.54Å; T2-D5 PolarHBondContact N-OD2 3.25Å; T2-D5 WeakPolarHBondContact O-CB 3.3Å; T2-D5 PolarHBondContact O-N 3.13Å; T2-D5 PolarHBondContact OG1-N 2.96Å; T2-D5 PolarHBondContact OG1-OD1 2.91Å; T2-D5 PolarHBondContact OG1-OD2 3.5Å; D5-R8 PolarHBondContact O-N 3.08Å; D5-L9 WeakPolarHBondContact O-CB 3.24Å; D5-L9 WeakPolarHBondContact O-CD1 3.36Å; D5-L9 WeakPolarHBondContact O-CG 3.23Å; D5-L9 PolarHBondContact O-N 3.44Å
6I75.4Confident73.8Confident99 Ų9992.6 Ų92.651%0.50849%0.487SS..Hα-helixtrans-65-44.4177-61.5170.7000110.6M1 T2 N4 L9 A10M1-I6 HydrophobicContact CG-CG1 3.93Å; M1-I6 HydrophobicContact SD-CG1 3.89Å; T2-I6 PolarHBondContact O-N 2.93Å; N4-I6 VanDerWaalsContact C-N 3.29Å; N4-I6 PolarHBondContact O-N 3.21Å; I6-L9 PolarHBondContact O-N 2.9Å; I6-A10 WeakPolarHBondContact O-CB 3.4Å; I6-A10 PolarHBondContact O-N 3.28Å
7G78Confident74.3Confident36 Ų3688.9 Ų88.937%0.37147%0.47SS..Hα-helixtrans-61.6-43.5177.400000112.5K3 N4 A10 L11K3-G7 PolarHBondContact O-N 2.96Å; K3-G7 VanDerWaalsContact O-N 3.15Å; N4-G7 PolarHBondContact O-N 3.24Å; G7-A10 PolarHBondContact O-N 3.46Å; G7-L11 WeakPolarHBondContact O-CG 3.39Å; G7-L11 PolarHBondContact O-N 3.18Å; G7-L11 VanDerWaalsContact O-N 3.11Å
8R77.7Confident74.5Confident138 Ų13884.2 Ų84.252%0.52145%0.446SS..Hα-helixtrans-63.2-48.9175.8-170.5-176.272.1-165.9-4.2111.5N4 D5 A10 L11 E12N4-R8 PolarHBondContact O-N 2.61Å; D5-R8 PolarHBondContact O-N 3.08Å; R8-A10 VanDerWaalsContact C-N 3.27Å; R8-A10 PolarHBondContact O-N 2.95Å; R8-L11 PolarHBondContact O-N 3.35Å; R8-L11 VanDerWaalsContact O-N 3.14Å; R8-E12 VanDerWaalsContact CD-OE1 3.3Å; R8-E12 WeakPolarHBondContact CD-OE1 3.46Å; R8-E12 HydrophobicContact CG-CG 4.24Å; R8-E12 WeakPolarHBondContact CG-OE1 3.36Å; R8-E12 IonicContact NE-OE1 3.77Å; R8-E12 IonicContact NE-OE2 3.86Å; R8-E12 WeakPolarHBondContact O-CB 3.47Å; R8-E12 WeakPolarHBondContact O-CG 3.41Å; R8-E12 PolarHBondContact O-N 3.09Å
9L76.8Confident75.1Confident73 Ų7384.2 Ų84.238%0.38244%0.443SS..Hα-helixtrans-61.3-34.7178.3-72.3168.2000112.7M1 D5 I6 S13M1-L9 HydrophobicContact CE-CD1 3.29Å; M1-L9 HydrophobicContact SD-CD1 3.6Å; D5-L9 WeakPolarHBondContact O-CB 3.24Å; D5-L9 WeakPolarHBondContact O-CD1 3.36Å; D5-L9 WeakPolarHBondContact O-CG 3.23Å; D5-L9 PolarHBondContact O-N 3.44Å; I6-L9 PolarHBondContact O-N 2.9Å; L9-S13 PolarHBondContact O-N 2.89Å
10A76.3Confident75.8Confident53 Ų5384 Ų8444%0.43844%0.442SS..Hα-helixtrans-66.7-43174.800000111.8I6 G7 R8 S13 V16I6-A10 WeakPolarHBondContact O-CB 3.4Å; I6-A10 PolarHBondContact O-N 3.28Å; G7-A10 PolarHBondContact O-N 3.46Å; R8-A10 VanDerWaalsContact C-N 3.27Å; R8-A10 PolarHBondContact O-N 2.95Å; A10-S13 VanDerWaalsContact O-CB 3.31Å; A10-S13 WeakPolarHBondContact O-CB 3.28Å; A10-S13 PolarHBondContact O-N 3.3Å; A10-S13 PolarHBondContact O-OG 2.93Å; A10-V16 WeakPolarHBondContact O-CG2 3.31Å
11L79.2Confident76.4Confident128 Ų12881.5 Ų81.567%0.6743%0.428SS*.Hα-helixtrans-70.2-34177.4-70.3172.9000113.1G7 R8 V16G7-L11 WeakPolarHBondContact O-CG 3.39Å; G7-L11 PolarHBondContact O-N 3.18Å; G7-L11 VanDerWaalsContact O-N 3.11Å; R8-L11 PolarHBondContact O-N 3.35Å; R8-L11 VanDerWaalsContact O-N 3.14Å; L11-V16 WeakPolarHBondContact O-CG1 3.17Å
12E79.1Confident78.1Confident116 Ų11677.5 Ų77.554%0.54241%0.407SS..THydrogen-bonded Turntrans-82.3-1.5175.4-69.2173.2-179.200112.7R8R8-E12 VanDerWaalsContact CD-OE1 3.3Å; R8-E12 WeakPolarHBondContact CD-OE1 3.46Å; R8-E12 HydrophobicContact CG-CG 4.24Å; R8-E12 WeakPolarHBondContact CG-OE1 3.36Å; R8-E12 IonicContact NE-OE1 3.77Å; R8-E12 IonicContact NE-OE2 3.86Å; R8-E12 WeakPolarHBondContact O-CB 3.47Å; R8-E12 WeakPolarHBondContact O-CG 3.41Å; R8-E12 PolarHBondContact O-N 3.09Å
13S77.9Confident79.7Confident23 Ų2380.1 Ų80.116%0.16141%0.408CS..SBendtrans-65.8152.1-17869.80000112.2L9 A10 L15 V16 S17 E475L9-S13 PolarHBondContact O-N 2.89Å; A10-S13 VanDerWaalsContact O-CB 3.31Å; A10-S13 WeakPolarHBondContact O-CB 3.28Å; A10-S13 PolarHBondContact O-N 3.3Å; A10-S13 PolarHBondContact O-OG 2.93Å; S13-L15 PolarHBondContact O-N 2.91Å; S13-V16 PolarHBondContact O-N 3.43Å; S13-V16 PolarHBondContact OG-N 3.4Å; S13-S17 WeakPolarHBondContact O-CB 3.48Å; S13-S17 PolarHBondContact O-N 2.95Å; S13-S17 PolarHBondContact O-OG 3.36Å; S13-S17 VanDerWaalsContact O-OG 3.1Å; S13-E475 VanDerWaalsContact CA-OE1 3.27Å; S13-E475 WeakPolarHBondContact CA-OE1 3.31Å
14D72.9Confident80.9Confident14 Ų1472.8 Ų72.88%0.07538%0.377CS..Hα-helixtrans-59.3-31.7175.7-105.93.2000112.6S17 C18 R89 S91 M93 H473 E475D14-S17 PolarHBondContact O-N 3.01Å; D14-C18 VanDerWaalsContact O-CB 3.3Å; D14-C18 WeakPolarHBondContact O-CB 3.36Å; D14-C18 PolarHBondContact O-N 2.76Å; D14-C18 PolarHBondContact O-SG 2.89Å; D14-R89 IonicContact OD1-NH1 3.96Å; D14-R89 PolarHBondContact OD1-NH1 2.86Å; D14-S91 PolarHBondContact OD2-OG 2.98Å; D14-M93 HydrophobicContact CB-CE 3.18Å; D14-H473 IonicContact OD2-CE1 3.7Å; D14-H473 IonicContact OD2-NE2 2.93Å; D14-H473 PolarHBondContact OD2-NE2 3.4Å; D14-E475 PolarHBondContact N-OE1 3.13Å
15L76.1Confident82Confident116 Ų11666.5 Ų66.561%0.60734%0.344SS*.Hα-helixtrans-63.3-47.6177.4-176.568000111.2S13 C18 Q19S13-L15 PolarHBondContact O-N 2.91Å; L15-C18 PolarHBondContact O-N 3.44Å; L15-Q19 WeakPolarHBondContact O-CG 3.42Å; L15-Q19 PolarHBondContact O-N 3.14Å
16V82.5Confident82.8Confident55 Ų5566.3 Ų66.333%0.33334%0.342SS..Hα-helixtrans-65.9-44.7177.3173.80000110A10 L11 S13 C18 Q19 L20A10-V16 WeakPolarHBondContact O-CG2 3.31Å; L11-V16 WeakPolarHBondContact O-CG1 3.17Å; S13-V16 PolarHBondContact O-N 3.43Å; S13-V16 PolarHBondContact OG-N 3.4Å; V16-C18 VanDerWaalsContact C-N 3.3Å; V16-C18 PolarHBondContact O-N 3.37Å; V16-Q19 CarbonylContact O-C 3.43Å; V16-Q19 PolarHBondContact O-N 3.39Å; V16-L20 PolarHBondContact O-N 2.86Å
17S81.7Confident83.7Confident30 Ų3063.4 Ų63.421%0.2133%0.327CS..Hα-helixtrans-58.7-39.4177.8-63.20000112.7S13 D14 Q19 L20S13-S17 WeakPolarHBondContact O-CB 3.48Å; S13-S17 PolarHBondContact O-N 2.95Å; S13-S17 PolarHBondContact O-OG 3.36Å; S13-S17 VanDerWaalsContact O-OG 3.1Å; D14-S17 PolarHBondContact O-N 3.01Å; S17-Q19 VanDerWaalsContact C-N 3.31Å; S17-Q19 PolarHBondContact O-N 3.45Å; S17-L20 WeakPolarHBondContact O-CB 3.48Å; S17-L20 PolarHBondContact O-N 3.49Å
18C78.7Confident84.4Confident4 Ų464.8 Ų64.83%0.02732%0.323CS..Hα-helixtrans-68.9-26.3176.5-71.40000113.5D14 L15 V16 H21 S91 T94D14-C18 VanDerWaalsContact O-CB 3.3Å; D14-C18 WeakPolarHBondContact O-CB 3.36Å; D14-C18 PolarHBondContact O-N 2.76Å; D14-C18 PolarHBondContact O-SG 2.89Å; L15-C18 PolarHBondContact O-N 3.44Å; V16-C18 VanDerWaalsContact C-N 3.3Å; V16-C18 PolarHBondContact O-N 3.37Å; C18-H21 PolarHBondContact O-CE1 3.47Å; C18-H21 PolarHBondContact O-ND1 3.4Å; C18-S91 WeakPolarHBondContact SG-CB 3.47Å; C18-T94 HydrophobicContact CB-CG2 3.73Å; C18-T94 VanDerWaalsContact SG-CG2 3.52Å
19Q85.4Confident85.1Confident84 Ų8458.2 Ų58.239%0.39330%0.298SS..Hα-helixtrans-94.8-8.7178.5-59.4-56.7-50.800113.1L15 V16 S17 H21 Q22L15-Q19 WeakPolarHBondContact O-CG 3.42Å; L15-Q19 PolarHBondContact O-N 3.14Å; V16-Q19 CarbonylContact O-C 3.43Å; V16-Q19 PolarHBondContact O-N 3.39Å; S17-Q19 VanDerWaalsContact C-N 3.31Å; S17-Q19 PolarHBondContact O-N 3.45Å; Q19-H21 VanDerWaalsContact C-N 3.27Å; Q19-H21 PolarHBondContact O-N 2.9Å; Q19-Q22 WeakPolarHBondContact O-CB 3.41Å; Q19-Q22 PolarHBondContact O-N 2.83Å; Q19-Q22 VanDerWaalsContact OE1-CD 3.27Å
20L89.3Confident85.8Confident81 Ų8157.1 Ų57.142%0.42429%0.289SS..Hα-helixtrans-58.8-35.9-173.8-170.464.2000113.2V16 S17 Q22 W23 I24V16-L20 PolarHBondContact O-N 2.86Å; S17-L20 WeakPolarHBondContact O-CB 3.48Å; S17-L20 PolarHBondContact O-N 3.49Å; L20-Q22 PolarHBondContact O-N 3.33Å; L20-W23 HydrophobicContact CD1-CE3 3.9Å; L20-W23 WeakPolarHBondContact O-CB 3.47Å; L20-W23 PolarHBondContact O-N 3.06Å; L20-I24 HydrophobicContact CG-CD1 4.27Å; L20-I24 WeakPolarHBondContact O-CG1 3.48Å; L20-I24 PolarHBondContact O-N 3.5Å
21H87.6Confident86.7Confident31 Ų3156.7 Ų56.714%0.14428%0.278CS..Hα-helixtrans-55.6-34.4175.770.2-77.7000112.7C18 Q19 I24 D25 H86C18-H21 PolarHBondContact O-CE1 3.47Å; C18-H21 PolarHBondContact O-ND1 3.4Å; Q19-H21 VanDerWaalsContact C-N 3.27Å; Q19-H21 PolarHBondContact O-N 2.9Å; H21-I24 PolarHBondContact O-N 3.02Å; H21-D25 PolarHBondContact O-N 2.73Å; H21-H86 HydrophobicContact CB-CB 4.19Å
22Q90.9Very high87.3Confident84 Ų8450.7 Ų50.739%0.39325%0.246SC..Hα-helixtrans-72-36.3177.9-57.9179.512.400112.1Q19 L20 D25 L26Q19-Q22 WeakPolarHBondContact O-CB 3.41Å; Q19-Q22 PolarHBondContact O-N 2.83Å; Q19-Q22 VanDerWaalsContact OE1-CD 3.27Å; L20-Q22 PolarHBondContact O-N 3.33Å; Q22-D25 PolarHBondContact O-N 2.82Å; Q22-L26 WeakPolarHBondContact O-CG 3.31Å; Q22-L26 PolarHBondContact O-N 3.42Å; Q22-L26 VanDerWaalsContact O-N 3.17Å
23W93.1Very high87.8Confident138 Ų13849 Ų4952%0.52324%0.235SC..Hα-helixtrans-66.8-40.8173.5177.379.6000110.8L20 D25 L26 I27 F28L20-W23 HydrophobicContact CD1-CE3 3.9Å; L20-W23 WeakPolarHBondContact O-CB 3.47Å; L20-W23 PolarHBondContact O-N 3.06Å; W23-D25 PolarHBondContact O-N 3.09Å; W23-L26 PolarHBondContact O-N 2.75Å; W23-I27 HydrophobicContact CD2-CG1 4.12Å; W23-I27 HydrophobicContact CG-CG1 4.37Å; W23-I27 HydrophobicContact CZ2-CG1 3.9Å; W23-I27 WeakPolarHBondContact O-CG1 3.24Å; W23-I27 PolarHBondContact O-N 2.68Å; W23-F28 HydrophobicContact CH2-CE2 4Å; W23-F28 HydrophobicContact CZ3-CE2 4.12Å
24I92.7Very high88.4Confident32 Ų3250.1 Ų50.116%0.16425%0.25CS..Hα-helixtrans-60.9-45.2173.9-62167.9000110.5L20 H21 L26 I27 F28 G29 L82 H86L20-I24 HydrophobicContact CG-CD1 4.27Å; L20-I24 WeakPolarHBondContact O-CG1 3.48Å; L20-I24 PolarHBondContact O-N 3.5Å; H21-I24 PolarHBondContact O-N 3.02Å; I24-L26 PolarHBondContact O-N 3.44Å; I24-I27 PolarHBondContact O-N 2.8Å; I24-F28 HydrophobicContact CG2-CB 4.43Å; I24-F28 HydrophobicContact CG2-CD2 4.49Å; I24-F28 CarbonylContact O-C 3.54Å; I24-F28 PolarHBondContact O-N 3.13Å; I24-G29 PolarHBondContact O-N 3.34Å; I24-L82 HydrophobicContact CG2-CD1 4.25Å; I24-H86 HydrophobicContact CG2-CB 4.44Å
25D94Very high89.3Confident6 Ų654.7 Ų54.73%0.03228%0.281CS..Hα-helixtrans-57-35176.6-79.3-17000113.1H21 Q22 W23 G29 Y30 K31 H86H21-D25 PolarHBondContact O-N 2.73Å; Q22-D25 PolarHBondContact O-N 2.82Å; W23-D25 PolarHBondContact O-N 3.09Å; D25-G29 CarbonylContact O-C 3.5Å; D25-G29 WeakPolarHBondContact O-CA 3.29Å; D25-G29 PolarHBondContact O-N 3.32Å; D25-Y30 HydrophobicContact CB-CD1 4.31Å; D25-Y30 HydrophobicContact CB-CE1 4.11Å; D25-Y30 WeakPolarHBondContact OD2-CE1 3.45Å; D25-K31 HydrophobicContact CB-CD 4.27Å; D25-K31 HydrophobicContact CB-CG 4.41Å; D25-K31 WeakPolarHBondContact O-CA 3.3Å; D25-K31 WeakPolarHBondContact O-CB 3.36Å; D25-K31 PolarHBondContact O-N 3.21Å; D25-H86 WeakPolarHBondContact OD1-CB 3.47Å; D25-H86 PolarHBondContact OD1-N 3.43Å
26L93.8Very high90.1Very high51 Ų5152 Ų5227%0.26727%0.265SS..Hα-helixtrans-75.2-47.2176.9-69.6167.6000112.2Q22 W23 I24 K31 A40 N42Q22-L26 WeakPolarHBondContact O-CG 3.31Å; Q22-L26 PolarHBondContact O-N 3.42Å; Q22-L26 VanDerWaalsContact O-N 3.17Å; W23-L26 PolarHBondContact O-N 2.75Å; I24-L26 PolarHBondContact O-N 3.44Å; L26-K31 HydrophobicContact CD2-CB 4.01Å; L26-K31 HydrophobicContact CD2-CD 4.1Å; L26-A40 HydrophobicContact CD2-CB 3.76Å; L26-N42 HydrophobicContact CD2-CB 3.92Å; L26-N42 PolarHBondContact O-ND2 3.09Å
27I93.8Very high90.6Very high39 Ų3949.4 Ų49.420%0.225%0.249CC..Hα-helixtrans-85-43-170.7-58.3-53.3000112.4W23 I24 Q32 P78W23-I27 HydrophobicContact CD2-CG1 4.12Å; W23-I27 HydrophobicContact CG-CG1 4.37Å; W23-I27 HydrophobicContact CZ2-CG1 3.9Å; W23-I27 WeakPolarHBondContact O-CG1 3.24Å; W23-I27 PolarHBondContact O-N 2.68Å; I24-I27 PolarHBondContact O-N 2.8Å; I27-Q32 PolarHBondContact O-NE2 3.02Å; I27-P78 HydrophobicContact CG2-CB 4.2Å; I27-P78 HydrophobicContact CG2-CG 3.84Å
28F93.8Very high91.1Very high64 Ų6452.6 Ų52.628%0.28127%0.268SS..THydrogen-bonded Turntrans-121.8-8.2-174-53.9-76000113.4W23 I24 P78 Q80 L81 L82W23-F28 HydrophobicContact CH2-CE2 4Å; W23-F28 HydrophobicContact CZ3-CE2 4.12Å; I24-F28 HydrophobicContact CG2-CB 4.43Å; I24-F28 HydrophobicContact CG2-CD2 4.49Å; I24-F28 CarbonylContact O-C 3.54Å; I24-F28 PolarHBondContact O-N 3.13Å; F28-P78 HydrophobicContact CD1-CB 3.9Å; F28-P78 HydrophobicContact CE1-CB 3.58Å; F28-P78 HydrophobicContact CE1-CG 4.29Å; F28-P78 HydrophobicContact CZ-CB 4.47Å; F28-Q80 CarbonylContact O-C 3.55Å; F28-L81 HydrophobicContact CB-CD1 4.34Å; F28-L81 HydrophobicContact CB-CG 4.4Å; F28-L81 HydrophobicContact CD1-CD1 4.24Å; F28-L81 PolarHBondContact O-N 3.27Å; F28-L82 PolarHBondContact O-N 3.46Å; F28-L82 VanDerWaalsContact O-N 3.08Å
29G92.2Very high91.8Very high0 Ų061 Ų610%030%0.299CS..SBendtrans-108.1-161.2-172.700000115.1I24 D25 K31 Q32 Q80 L82I24-G29 PolarHBondContact O-N 3.34Å; D25-G29 CarbonylContact O-C 3.5Å; D25-G29 WeakPolarHBondContact O-CA 3.29Å; D25-G29 PolarHBondContact O-N 3.32Å; G29-K31 PolarHBondContact O-N 3.26Å; G29-Q32 VanDerWaalsContact O-CB 3.29Å; G29-Q32 WeakPolarHBondContact O-CB 3.33Å; G29-Q32 PolarHBondContact O-N 3.24Å; G29-Q80 PolarHBondContact O-NE2 3.42Å; G29-L82 CarbonylContact C-O 3.56Å; G29-L82 WeakPolarHBondContact CA-O 3.47Å
30Y91.9Very high92.1Very high50 Ų5058.5 Ų58.520%0.19629%0.292CS..THydrogen-bonded Turntrans-64.5-16.3-168.880.7-85.3000114.6D25 E36 L82 F83 P85D25-Y30 HydrophobicContact CB-CD1 4.31Å; D25-Y30 HydrophobicContact CB-CE1 4.11Å; D25-Y30 WeakPolarHBondContact OD2-CE1 3.45Å; Y30-E36 HydrophobicContact CD2-CB 4.03Å; Y30-E36 HydrophobicContact CD2-CG 3.89Å; Y30-E36 HydrophobicContact CE2-CB 4.18Å; Y30-E36 HydrophobicContact CE2-CG 3.95Å; Y30-L82 PolarHBondContact N-O 3.15Å; Y30-L82 VanDerWaalsContact N-O 3.16Å; Y30-F83 VanDerWaalsContact CB-O 3.3Å; Y30-F83 WeakPolarHBondContact CB-O 3.44Å; Y30-P85 HydrophobicContact CD1-CB 4.3Å; Y30-P85 HydrophobicContact CD1-CG 4.17Å; Y30-P85 HydrophobicContact CE1-CB 3.76Å; Y30-P85 HydrophobicContact CE1-CG 3.71Å
31K94Very high92.3Very high45 Ų4561.1 Ų61.120%0.19631%0.312CS..THydrogen-bonded Turntrans-929.7176.3-56.3-180-177.9173.40113.3D25 L26 G29 E36 A37 A40 N42D25-K31 HydrophobicContact CB-CD 4.27Å; D25-K31 HydrophobicContact CB-CG 4.41Å; D25-K31 WeakPolarHBondContact O-CA 3.3Å; D25-K31 WeakPolarHBondContact O-CB 3.36Å; D25-K31 PolarHBondContact O-N 3.21Å; L26-K31 HydrophobicContact CD2-CB 4.01Å; L26-K31 HydrophobicContact CD2-CD 4.1Å; G29-K31 PolarHBondContact O-N 3.26Å; K31-E36 HydrophobicContact CG-CB 4.43Å; K31-A37 VanDerWaalsContact O-CA 3.24Å; K31-A37 WeakPolarHBondContact O-CA 3.39Å; K31-A37 VanDerWaalsContact O-CB 3.31Å; K31-A37 WeakPolarHBondContact O-CB 3.45Å; K31-A40 HydrophobicContact CB-CB 4.33Å; K31-A40 HydrophobicContact CD-CB 4.19Å; K31-N42 PolarHBondContact O-ND2 2.81Å
32Q92.5Very high92.6Very high1 Ų160.5 Ų60.51%0.00531%0.31CS..SBendtrans-80.4-33.8175.9-166.4-150.384.800113I27 G29 A37 Y49 T77 P78 A79 Q80I27-Q32 PolarHBondContact O-NE2 3.02Å; G29-Q32 VanDerWaalsContact O-CB 3.29Å; G29-Q32 WeakPolarHBondContact O-CB 3.33Å; G29-Q32 PolarHBondContact O-N 3.24Å; Q32-A37 WeakPolarHBondContact O-CB 3.3Å; Q32-Y49 PolarHBondContact O-OH 2.85Å; Q32-T77 HydrophobicContact CG-CG2 4.3Å; Q32-P78 PolarHBondContact NE2-O 3Å; Q32-A79 VanDerWaalsContact NE2-C 3.35Å; Q32-A79 PolarHBondContact NE2-O 3.33Å; Q32-Q80 HydrophobicContact CB-CG 4.49Å
33R89.4Confident92.7Very high80 Ų8060.6 Ų60.630%0.30232%0.316SS..SBendtrans-132.9165.2-177-63.6-174.3-179.5-144.44.4112.6Y49 E50R33-Y49 HydrophobicContact CG-CD1 4.12Å; R33-Y49 HydrophobicContact CG-CE1 3.86Å; R33-E50 PolarHBondContact NH1-O 2.95Å; R33-E50 PolarHBondContact NH2-O 3.23Å
34G90.2Very high92.5Very high47 Ų4758.8 Ų58.849%0.48531%0.312SS..Hα-helixtrans72.3-160.4173.200000114.6E36 A37 V38G34-E36 PolarHBondContact O-N 2.94Å; G34-A37 WeakPolarHBondContact O-CB 3.38Å; G34-A37 PolarHBondContact O-N 2.74Å; G34-V38 PolarHBondContact O-N 3.13Å
35P92.7Very high92.3Very high110 Ų11062.1 Ų62.171%0.71432%0.323SS*.Hα-helixtrans-59.6-33.2-176-24.834.6000113.8V38 R39P35-V38 PolarHBondContact O-N 3.16Å; P35-R39 PolarHBondContact O-N 3.33Å
36E91.7Very high91.9Very high59 Ų5967.9 Ų67.928%0.27635%0.345SS..Hα-helixtrans-69.4-36.2179.8-67.8-58133.700112.3Y30 K31 G34 R39 A40Y30-E36 HydrophobicContact CD2-CB 4.03Å; Y30-E36 HydrophobicContact CD2-CG 3.89Å; Y30-E36 HydrophobicContact CE2-CB 4.18Å; Y30-E36 HydrophobicContact CE2-CG 3.95Å; K31-E36 HydrophobicContact CG-CB 4.43Å; G34-E36 PolarHBondContact O-N 2.94Å; E36-R39 PolarHBondContact O-N 3.38Å; E36-R39 IonicContact OE1-CZ 3.81Å; E36-R39 IonicContact OE1-NE 3.92Å; E36-R39 IonicContact OE1-NH2 3.91Å; E36-R39 IonicContact OE2-CZ 3.94Å; E36-R39 VanDerWaalsContact OE2-CZ 3.25Å; E36-R39 IonicContact OE2-NE 3.7Å; E36-R39 PolarHBondContact OE2-NE 2.9Å; E36-R39 VanDerWaalsContact OE2-NE 3.08Å; E36-R39 IonicContact OE2-NH2 3.21Å; E36-R39 PolarHBondContact OE2-NH2 2.99Å; E36-A40 VanDerWaalsContact O-CB 3.31Å; E36-A40 WeakPolarHBondContact O-CB 3.43Å; E36-A40 PolarHBondContact O-N 3.07Å
37A92.5Very high91.5Very high1 Ų166 Ų661%0.00834%0.335CS..Hα-helixtrans-63.6-41.517200000112.1K31 Q32 G34 A40 T41 N42 V43K31-A37 VanDerWaalsContact O-CA 3.24Å; K31-A37 WeakPolarHBondContact O-CA 3.39Å; K31-A37 VanDerWaalsContact O-CB 3.31Å; K31-A37 WeakPolarHBondContact O-CB 3.45Å; Q32-A37 WeakPolarHBondContact O-CB 3.3Å; G34-A37 WeakPolarHBondContact O-CB 3.38Å; G34-A37 PolarHBondContact O-N 2.74Å; A37-A40 CarbonylContact O-C 3.58Å; A37-A40 PolarHBondContact O-N 3.08Å; A37-T41 PolarHBondContact O-N 2.95Å; A37-N42 PolarHBondContact O-N 3.13Å; A37-V43 HydrophobicContact CB-CG2 4.16Å
38V93.4Very high91.2Very high98 Ų9864.5 Ų64.559%0.59433%0.328SS*.Hα-helixtrans-61.9-47.4175.21800000110.4G34 P35 A40 T41 V43G34-V38 PolarHBondContact O-N 3.13Å; P35-V38 PolarHBondContact O-N 3.16Å; V38-A40 VanDerWaalsContact C-N 3.26Å; V38-A40 PolarHBondContact O-N 2.83Å; V38-T41 PolarHBondContact O-N 3.26Å; V38-V43 HydrophobicContact CB-CG2 4.41Å; V38-V43 HydrophobicContact CG2-CG2 3.87Å
39R93.1Very high90.9Very high179 Ų17962.8 Ų62.868%0.67532%0.32SS*.Hα-helixtrans-62-34179.1-169.8172.670.8133.5-0.6112.7P35 E36 T41P35-R39 PolarHBondContact O-N 3.33Å; E36-R39 PolarHBondContact O-N 3.38Å; E36-R39 IonicContact OE1-CZ 3.81Å; E36-R39 IonicContact OE1-NE 3.92Å; E36-R39 IonicContact OE1-NH2 3.91Å; E36-R39 IonicContact OE2-CZ 3.94Å; E36-R39 VanDerWaalsContact OE2-CZ 3.25Å; E36-R39 IonicContact OE2-NE 3.7Å; E36-R39 PolarHBondContact OE2-NE 2.9Å; E36-R39 VanDerWaalsContact OE2-NE 3.08Å; E36-R39 IonicContact OE2-NH2 3.21Å; E36-R39 PolarHBondContact OE2-NH2 2.99Å; R39-T41 VanDerWaalsContact C-N 3.32Å
40A92.1Very high90.3Very high32 Ų3267.7 Ų67.726%0.26434%0.343SS..THydrogen-bonded Turntrans-87.54176.700000113.8L26 K31 E36 A37 V38 N42L26-A40 HydrophobicContact CD2-CB 3.76Å; K31-A40 HydrophobicContact CB-CB 4.33Å; K31-A40 HydrophobicContact CD-CB 4.19Å; E36-A40 VanDerWaalsContact O-CB 3.31Å; E36-A40 WeakPolarHBondContact O-CB 3.43Å; E36-A40 PolarHBondContact O-N 3.07Å; A37-A40 CarbonylContact O-C 3.58Å; A37-A40 PolarHBondContact O-N 3.08Å; V38-A40 VanDerWaalsContact C-N 3.26Å; V38-A40 PolarHBondContact O-N 2.83Å; A40-N42 HydrophobicContact CB-CB 4.31Å; A40-N42 PolarHBondContact O-N 3.25Å
41T94.2Very high89.8Confident137 Ų13769 Ų6984%0.8437%0.371SS*.THydrogen-bonded Turntrans55.231.8-175.259.70000113.9A37 V38 R39A37-T41 PolarHBondContact O-N 2.95Å; V38-T41 PolarHBondContact O-N 3.26Å; R39-T41 VanDerWaalsContact C-N 3.32Å
42N93.3Very high88.9Confident18 Ų1870.3 Ų70.310%0.09638%0.383CS..  trans-112.249.8-173.8-171.751.1000111.5L26 K31 A37 A40 F44L26-N42 HydrophobicContact CD2-CB 3.92Å; L26-N42 PolarHBondContact O-ND2 3.09Å; K31-N42 PolarHBondContact O-ND2 2.81Å; A37-N42 PolarHBondContact O-N 3.13Å; A40-N42 HydrophobicContact CB-CB 4.31Å; A40-N42 PolarHBondContact O-N 3.25Å; N42-F44 WeakPolarHBondContact OD1-CE2 3.12Å
43V91.7Very high88.1Confident85 Ų8572 Ų7252%0.51539%0.393SS..  trans-109126179.7-178.50000109A37 V38A37-V43 HydrophobicContact CB-CG2 4.16Å; V38-V43 HydrophobicContact CB-CG2 4.41Å; V38-V43 HydrophobicContact CG2-CG2 3.87Å
44F89.3Confident87.4Confident100 Ų10072.6 Ų72.644%0.43940%0.403SS..  trans-103.1172.8177.5-61.4-80000111.3N42 Y46 T48 Y49 T77N42-F44 WeakPolarHBondContact OD1-CE2 3.12Å; F44-Y46 PolarHBondContact O-N 2.87Å; F44-T48 WeakPolarHBondContact CB-OG1 3.46Å; F44-Y49 HydrophobicContact CB-CE2 4.2Å; F44-Y49 PolarHBondContact N-OH 2.85Å; F44-Y49 VanDerWaalsContact N-OH 3.09Å; F44-Y49 WeakPolarHBondContact O-CE2 3.48Å; F44-T77 HydrophobicContact CD2-CG2 4.07Å
45Y88.5Confident86.6Confident102 Ų10273.2 Ų73.240%0.440%0.395SS..  trans-63134.2177.8-175.3-110.5000110.8L47 T48 F74Y45-L47 HydrophobicContact CD1-CB 3.96Å; Y45-L47 HydrophobicContact CD1-CG 4.18Å; Y45-L47 HydrophobicContact CE1-CB 3.88Å; Y45-L47 HydrophobicContact CE1-CD1 3.64Å; Y45-L47 HydrophobicContact CE1-CG 3.6Å; Y45-L47 PolarHBondContact O-N 3.41Å; Y45-T48 WeakPolarHBondContact O-CB 3.37Å; Y45-T48 PolarHBondContact O-N 3.5Å; Y45-T48 PolarHBondContact O-OG1 3.28Å; Y45-F74 HydrophobicContact CD1-CD2 4.17Å; Y45-F74 HydrophobicContact CD1-CE2 4.14Å; Y45-F74 HydrophobicContact CD1-CZ 4.48Å; Y45-F74 HydrophobicContact CE1-CD2 4.38Å; Y45-F74 HydrophobicContact CE1-CE2 4.05Å
46Y85.6Confident85.9Confident128 Ų12872.2 Ų72.250%0.50239%0.39SS..G310 helixtrans-56-31.8-165.870.8-82.6000115.1F44 T48 Y49 V52F44-Y46 PolarHBondContact O-N 2.87Å; Y46-T48 PolarHBondContact O-N 3.34Å; Y46-Y49 PolarHBondContact O-N 2.99Å; Y46-V52 HydrophobicContact CD2-CG1 4.15Å
47L86Confident85.3Confident10 Ų1074.2 Ų74.25%0.05241%0.406CS..G310 helixtrans-68.9-17.5177.8-61.7-176.1000113.8Y45 Y49 V53 L67 Q70Y45-L47 HydrophobicContact CD1-CB 3.96Å; Y45-L47 HydrophobicContact CD1-CG 4.18Å; Y45-L47 HydrophobicContact CE1-CB 3.88Å; Y45-L47 HydrophobicContact CE1-CD1 3.64Å; Y45-L47 HydrophobicContact CE1-CG 3.6Å; Y45-L47 PolarHBondContact O-N 3.41Å; L47-Y49 VanDerWaalsContact C-N 3.3Å; L47-V53 HydrophobicContact CB-CG2 4.46Å; L47-V53 HydrophobicContact CD2-CG2 3.25Å; L47-V53 HydrophobicContact CG-CG2 4.42Å; L47-L67 HydrophobicContact CD1-CD2 3.83Å; L47-L67 HydrophobicContact CD2-CD2 4Å; L47-Q70 HydrophobicContact CD1-CB 4.2Å
48T86.9Confident84.6Confident9 Ų978.3 Ų78.36%0.05542%0.424CS..G310 helixtrans-79.3-17.8-179.768.90000112.1F44 Y45 Y46 F74 G75 T77F44-T48 WeakPolarHBondContact CB-OG1 3.46Å; Y45-T48 WeakPolarHBondContact O-CB 3.37Å; Y45-T48 PolarHBondContact O-N 3.5Å; Y45-T48 PolarHBondContact O-OG1 3.28Å; Y46-T48 PolarHBondContact O-N 3.34Å; T48-F74 HydrophobicContact CG2-CB 3.7Å; T48-G75 WeakPolarHBondContact CG2-O 3.42Å; T48-T77 WeakPolarHBondContact CB-OG1 3.21Å; T48-T77 WeakPolarHBondContact O-CB 3.41Å; T48-T77 PolarHBondContact O-N 2.79Å; T48-T77 PolarHBondContact OG1-OG1 2.93Å
49Y87.5Confident84Confident27 Ų2781.2 Ų81.211%0.10644%0.436CS..SBendtrans-78.7128.6178.7-71.3-76.7000111.2Q32 R33 F44 Y46 L47 G51 V52 T77Q32-Y49 PolarHBondContact O-OH 2.85Å; R33-Y49 HydrophobicContact CG-CD1 4.12Å; R33-Y49 HydrophobicContact CG-CE1 3.86Å; F44-Y49 HydrophobicContact CB-CE2 4.2Å; F44-Y49 PolarHBondContact N-OH 2.85Å; F44-Y49 VanDerWaalsContact N-OH 3.09Å; F44-Y49 WeakPolarHBondContact O-CE2 3.48Å; Y46-Y49 PolarHBondContact O-N 2.99Å; L47-Y49 VanDerWaalsContact C-N 3.3Å; Y49-G51 PolarHBondContact O-N 3.16Å; Y49-V52 PolarHBondContact O-N 3.32Å; Y49-T77 HydrophobicContact CD1-CG2 4.17Å; Y49-T77 HydrophobicContact CE1-CG2 4.02Å
50E81.4Confident83.8Confident104 Ų10476.4 Ų76.449%0.48642%0.424SS..THydrogen-bonded Turntrans-55.7136.2173.7-172.3178-16500111.6R33 V52R33-E50 PolarHBondContact NH1-O 2.95Å; R33-E50 PolarHBondContact NH2-O 3.23Å; E50-V52 VanDerWaalsContact C-N 3.32Å; E50-V52 PolarHBondContact O-N 2.94Å
51G80Confident83.5Confident76 Ų7679.5 Ų79.578%0.78444%0.441SS*.THydrogen-bonded Turntrans81.5-4.5176.600000115.9Y49Y49-G51 PolarHBondContact O-N 3.16Å
52V76.2Confident83.3Confident73 Ų7377.6 Ų77.644%0.44243%0.429SS..SBendtrans-77.5-28.8-178.4178.70000112.5Y46 Y49 E50Y46-V52 HydrophobicContact CD2-CG1 4.15Å; Y49-V52 PolarHBondContact O-N 3.32Å; E50-V52 VanDerWaalsContact C-N 3.32Å; E50-V52 PolarHBondContact O-N 2.94Å
53V74.3Confident83Confident37 Ų3779.4 Ų79.422%0.22444%0.441CS..  trans-111.5106.9-179.4-172.50000109.3L47 L55 F58 L67L47-V53 HydrophobicContact CB-CG2 4.46Å; L47-V53 HydrophobicContact CD2-CG2 3.25Å; L47-V53 HydrophobicContact CG-CG2 4.42Å; V53-L55 HydrophobicContact CG1-CD2 4.2Å; V53-L55 HydrophobicContact CG1-CG 4.38Å; V53-L55 PolarHBondContact O-N 3.44Å; V53-F58 HydrophobicContact CG1-CE2 4.39Å; V53-L67 HydrophobicContact CG1-CD1 4.14Å
54D75.1Confident82.8Confident93 Ų9379 Ų7950%0.49743%0.432SS..  trans-84100.1166-171-7.2000109.2S56 V57D54-S56 PolarHBondContact O-N 3.21Å; D54-S56 VanDerWaalsContact O-N 3.09Å; D54-S56 VanDerWaalsContact OD1-CB 3.24Å; D54-S56 WeakPolarHBondContact OD1-CB 3.43Å; D54-S56 PolarHBondContact OD1-N 2.69Å; D54-S56 PolarHBondContact OD1-OG 3.29Å; D54-S56 PolarHBondContact OD2-OG 3.37Å; D54-S56 VanDerWaalsContact OD2-OG 3.08Å; D54-V57 HydrophobicContact CB-CG2 3.83Å; D54-V57 PolarHBondContact O-N 2.97Å
55L74Confident82.7Confident60 Ų6080 Ų8031%0.31444%0.438SS..THydrogen-bonded Turntrans-63.5-10.8178-68.5164.1000112.8V53 V57 K64 L67 E68V53-L55 HydrophobicContact CG1-CD2 4.2Å; V53-L55 HydrophobicContact CG1-CG 4.38Å; V53-L55 PolarHBondContact O-N 3.44Å; L55-V57 VanDerWaalsContact C-N 3.34Å; L55-K64 HydrophobicContact CD2-CG 4Å; L55-L67 HydrophobicContact CD2-CB 4.29Å; L55-E68 HydrophobicContact CD1-CG 4.4Å; L55-E68 HydrophobicContact CD2-CG 4.32Å
56S77.1Confident82.7Confident88 Ų8877.3 Ų77.362%0.61544%0.437SS*.THydrogen-bonded Turntrans-79.9-15.5176.675.50000113.7D54 F58D54-S56 PolarHBondContact O-N 3.21Å; D54-S56 VanDerWaalsContact O-N 3.09Å; D54-S56 VanDerWaalsContact OD1-CB 3.24Å; D54-S56 WeakPolarHBondContact OD1-CB 3.43Å; D54-S56 PolarHBondContact OD1-N 2.69Å; D54-S56 PolarHBondContact OD1-OG 3.29Å; D54-S56 PolarHBondContact OD2-OG 3.37Å; D54-S56 VanDerWaalsContact OD2-OG 3.08Å; S56-F58 VanDerWaalsContact C-N 3.33Å
57V79.2Confident82.6Confident101 Ų10172.3 Ų72.361%0.61242%0.419SS*.SBendtrans-78.7-18.2-178.8-1790000112.3D54 L55D54-V57 HydrophobicContact CB-CG2 3.83Å; D54-V57 PolarHBondContact O-N 2.97Å; L55-V57 VanDerWaalsContact C-N 3.34Å
58F78.5Confident82.6Confident87 Ų8775.3 Ų75.338%0.38243%0.433SS..  trans-103.2112.2-176.7-56.8-79.2000111.1V53 S56 V63 L67V53-F58 HydrophobicContact CG1-CE2 4.39Å; S56-F58 VanDerWaalsContact C-N 3.33Å; F58-V63 HydrophobicContact CB-CG1 4.46Å; F58-V63 HydrophobicContact CD1-CG1 3.89Å; F58-V63 HydrophobicContact CE1-CG1 4.38Å; F58-V63 HydrophobicContact CG-CG1 4.19Å; F58-L67 HydrophobicContact CD2-CD1 3.87Å; F58-L67 HydrophobicContact CE2-CD1 3.68Å; F58-L67 HydrophobicContact CG-CD1 4.47Å; F58-L67 HydrophobicContact CZ-CD1 4.13Å
59D80.5Confident82.7Confident160 Ų16077.8 Ų77.886%0.85645%0.446SS*.  trans-74.1-27.6174.8-67.4-36.3000112.7P61D59-P61 VanDerWaalsContact O-CD 3.3Å; D59-P61 WeakPolarHBondContact O-CD 3.48Å
60D87.7Confident82.7Confident78 Ų7880 Ų8042%0.41746%0.457SS..  trans-74.4114.9-177.2-176.3-6.7000111.3T62 V63 K64D60-T62 PolarHBondContact O-N 3.34Å; D60-T62 VanDerWaalsContact OD1-CB 3.23Å; D60-T62 WeakPolarHBondContact OD1-CB 3.41Å; D60-T62 PolarHBondContact OD1-N 3.33Å; D60-T62 PolarHBondContact OD1-OG1 2.81Å; D60-V63 HydrophobicContact CB-CB 4.23Å; D60-V63 HydrophobicContact CB-CG2 3.98Å; D60-V63 PolarHBondContact O-N 2.94Å; D60-K64 PolarHBondContact O-N 3.05Å; D60-K64 VanDerWaalsContact O-N 3.13Å
61P87.6Confident82.8Confident97 Ų9777.4 Ų77.463%0.6345%0.448SS*.Hα-helixtrans-61.4-28178.924.9-33.6000113D59 Q65D59-P61 VanDerWaalsContact O-CD 3.3Å; D59-P61 WeakPolarHBondContact O-CD 3.48Å; P61-Q65 WeakPolarHBondContact O-CB 3.38Å; P61-Q65 PolarHBondContact O-N 3.07Å
62T89.3Confident83Confident96 Ų9682.7 Ų82.759%0.58944%0.444SS*.Hα-helixtrans-68.1-45179.4-41.70000110.7D60 Q65 A66D60-T62 PolarHBondContact O-N 3.34Å; D60-T62 VanDerWaalsContact OD1-CB 3.23Å; D60-T62 WeakPolarHBondContact OD1-CB 3.41Å; D60-T62 PolarHBondContact OD1-N 3.33Å; D60-T62 PolarHBondContact OD1-OG1 2.81Å; T62-Q65 PolarHBondContact O-N 2.66Å; T62-A66 WeakPolarHBondContact O-CB 3.31Å; T62-A66 PolarHBondContact O-N 3.43Å
63V86.7Confident83.6Confident56 Ų5686.9 Ų86.934%0.33946%0.459SS..Hα-helixtrans-65.6-43.4177.8175.10000110.3F58 D60 Q65 A66 L67F58-V63 HydrophobicContact CB-CG1 4.46Å; F58-V63 HydrophobicContact CD1-CG1 3.89Å; F58-V63 HydrophobicContact CE1-CG1 4.38Å; F58-V63 HydrophobicContact CG-CG1 4.19Å; D60-V63 HydrophobicContact CB-CB 4.23Å; D60-V63 HydrophobicContact CB-CG2 3.98Å; D60-V63 PolarHBondContact O-N 2.94Å; V63-Q65 PolarHBondContact O-N 2.92Å; V63-A66 PolarHBondContact O-N 3.49Å; V63-L67 HydrophobicContact CG1-CD1 4.07Å; V63-L67 WeakPolarHBondContact O-CG 3.36Å; V63-L67 PolarHBondContact O-N 3.44Å
64K86.9Confident84.2Confident78 Ų7891 Ų9134%0.33947%0.474SS..Hα-helixtrans-59.8-47.9176.8-170.8174.4177.4166.20111.8L55 D60 A66 L67 E68L55-K64 HydrophobicContact CD2-CG 4Å; D60-K64 PolarHBondContact O-N 3.05Å; D60-K64 VanDerWaalsContact O-N 3.13Å; K64-A66 VanDerWaalsContact C-N 3.32Å; K64-A66 PolarHBondContact O-N 2.79Å; K64-L67 PolarHBondContact O-N 3.2Å; K64-E68 WeakPolarHBondContact CE-OE1 3.37Å; K64-E68 WeakPolarHBondContact O-CG 3.43Å; K64-E68 PolarHBondContact O-N 3.17Å
65Q87.6Confident84.7Confident119 Ų11988 Ų8856%0.55647%0.465SS*.Hα-helixtrans-63.7-38177.1-170-17913.900112.1P61 T62 V63 N69P61-Q65 WeakPolarHBondContact O-CB 3.38Å; P61-Q65 PolarHBondContact O-N 3.07Å; T62-Q65 PolarHBondContact O-N 2.66Å; V63-Q65 PolarHBondContact O-N 2.92Å; Q65-N69 VanDerWaalsContact O-CB 3.28Å; Q65-N69 WeakPolarHBondContact O-CB 3.32Å; Q65-N69 VanDerWaalsContact O-CG 3.24Å; Q65-N69 PolarHBondContact O-N 3.24Å; Q65-N69 PolarHBondContact O-ND2 3.18Å
66A87.9Confident85.3Confident46 Ų4691.3 Ų91.338%0.3848%0.479SS..Hα-helixtrans-63.4-44.3175.400000111.7T62 V63 K64 N69 Q70T62-A66 WeakPolarHBondContact O-CB 3.31Å; T62-A66 PolarHBondContact O-N 3.43Å; V63-A66 PolarHBondContact O-N 3.49Å; K64-A66 VanDerWaalsContact C-N 3.32Å; K64-A66 PolarHBondContact O-N 2.79Å; A66-N69 PolarHBondContact O-N 3.27Å; A66-Q70 VanDerWaalsContact O-CG 3.31Å; A66-Q70 WeakPolarHBondContact O-CG 3.43Å; A66-Q70 PolarHBondContact O-N 3.04Å
67L85.2Confident85.9Confident23 Ų2387.6 Ų87.612%0.1245%0.453CS..Hα-helixtrans-64.5-46.2176.1-75.9168.9000111.9L47 V53 L55 F58 V63 K64 N69 Q70 V71L47-L67 HydrophobicContact CD1-CD2 3.83Å; L47-L67 HydrophobicContact CD2-CD2 4Å; V53-L67 HydrophobicContact CG1-CD1 4.14Å; L55-L67 HydrophobicContact CD2-CB 4.29Å; F58-L67 HydrophobicContact CD2-CD1 3.87Å; F58-L67 HydrophobicContact CE2-CD1 3.68Å; F58-L67 HydrophobicContact CG-CD1 4.47Å; F58-L67 HydrophobicContact CZ-CD1 4.13Å; V63-L67 HydrophobicContact CG1-CD1 4.07Å; V63-L67 WeakPolarHBondContact O-CG 3.36Å; V63-L67 PolarHBondContact O-N 3.44Å; K64-L67 PolarHBondContact O-N 3.2Å; L67-N69 VanDerWaalsContact C-N 3.31Å; L67-N69 PolarHBondContact O-N 3.4Å; L67-Q70 WeakPolarHBondContact O-CB 3.47Å; L67-Q70 PolarHBondContact O-N 2.96Å; L67-Q70 VanDerWaalsContact O-N 3.13Å; L67-V71 WeakPolarHBondContact O-CG2 3.49Å; L67-V71 PolarHBondContact O-N 3.05Å
68E85.7Confident86.4Confident73 Ų7385.5 Ų85.534%0.34144%0.441SS..Hα-helixtrans-60.1-41.6176.1-74.5177.6-173.100111.9L55 K64 V71 R72L55-E68 HydrophobicContact CD1-CG 4.4Å; L55-E68 HydrophobicContact CD2-CG 4.32Å; K64-E68 WeakPolarHBondContact CE-OE1 3.37Å; K64-E68 WeakPolarHBondContact O-CG 3.43Å; K64-E68 PolarHBondContact O-N 3.17Å; E68-V71 PolarHBondContact O-N 3.2Å; E68-R72 PolarHBondContact O-N 3.2Å
69N88Confident86.9Confident61 Ų6183.1 Ų83.133%0.32644%0.438SS..Hα-helixtrans-64.5-40.6174.5-78.2-24000111.6Q65 A66 L67 R72 H73Q65-N69 VanDerWaalsContact O-CB 3.28Å; Q65-N69 WeakPolarHBondContact O-CB 3.32Å; Q65-N69 VanDerWaalsContact O-CG 3.24Å; Q65-N69 PolarHBondContact O-N 3.24Å; Q65-N69 PolarHBondContact O-ND2 3.18Å; A66-N69 PolarHBondContact O-N 3.27Å; L67-N69 VanDerWaalsContact C-N 3.31Å; L67-N69 PolarHBondContact O-N 3.4Å; N69-R72 PolarHBondContact O-N 3.41Å; N69-H73 PolarHBondContact O-N 3.11Å; N69-H73 PolarHBondContact O-ND1 2.72Å
70Q86.9Confident87.4Confident75 Ų7577.7 Ų77.735%0.3541%0.407SS..Hα-helixtrans-61.5-47.3174.9-75.51778.600111.1L47 A66 L67 R72 H73 F74L47-Q70 HydrophobicContact CD1-CB 4.2Å; A66-Q70 VanDerWaalsContact O-CG 3.31Å; A66-Q70 WeakPolarHBondContact O-CG 3.43Å; A66-Q70 PolarHBondContact O-N 3.04Å; L67-Q70 WeakPolarHBondContact O-CB 3.47Å; L67-Q70 PolarHBondContact O-N 2.96Å; L67-Q70 VanDerWaalsContact O-N 3.13Å; Q70-R72 VanDerWaalsContact C-N 3.32Å; Q70-R72 PolarHBondContact O-N 3.38Å; Q70-H73 PolarHBondContact O-N 3.37Å; Q70-H73 VanDerWaalsContact O-N 3.14Å; Q70-F74 HydrophobicContact CB-CD2 4.23Å; Q70-F74 HydrophobicContact CB-CE2 4.32Å; Q70-F74 WeakPolarHBondContact O-CD2 3.47Å; Q70-F74 PolarHBondContact O-N 2.85Å
71V84.1Confident87.6Confident48 Ų4879.5 Ų79.529%0.29142%0.416SS..Hα-helixtrans-59.8-41.3176.9174.30000111.3L67 E68 H73 G75L67-V71 WeakPolarHBondContact O-CG2 3.49Å; L67-V71 PolarHBondContact O-N 3.05Å; E68-V71 PolarHBondContact O-N 3.2Å; V71-H73 PolarHBondContact O-N 3.33Å; V71-G75 CarbonylContact O-C 3.53Å; V71-G75 VanDerWaalsContact O-CA 3.31Å; V71-G75 WeakPolarHBondContact O-CA 3.44Å; V71-G75 PolarHBondContact O-N 3.46Å
72R85Confident87.7Confident187 Ų18778 Ų7871%0.70640%0.403SS*.Hα-helixtrans-62.9-39.9174.4-84.6-169.3-163.6132.26.6113.5E68 N69 Q70E68-R72 PolarHBondContact O-N 3.2Å; N69-R72 PolarHBondContact O-N 3.41Å; Q70-R72 VanDerWaalsContact C-N 3.32Å; Q70-R72 PolarHBondContact O-N 3.38Å
73H88.2Confident87.6Confident162 Ų16281 Ų8175%0.7541%0.408SS*.Hα-helixtrans-75.4-40.7-177.8-77.586.3000112.3N69 Q70 V71N69-H73 PolarHBondContact O-N 3.11Å; N69-H73 PolarHBondContact O-ND1 2.72Å; Q70-H73 PolarHBondContact O-N 3.37Å; Q70-H73 VanDerWaalsContact O-N 3.14Å; V71-H73 PolarHBondContact O-N 3.33Å
74F86.4Confident87.7Confident123 Ų12385.9 Ų85.954%0.53943%0.427SS..Hα-helixtrans-78.2-25.9177.9-71.8-65.9000112.8Y45 T48 Q70Y45-F74 HydrophobicContact CD1-CD2 4.17Å; Y45-F74 HydrophobicContact CD1-CE2 4.14Å; Y45-F74 HydrophobicContact CD1-CZ 4.48Å; Y45-F74 HydrophobicContact CE1-CD2 4.38Å; Y45-F74 HydrophobicContact CE1-CE2 4.05Å; T48-F74 HydrophobicContact CG2-CB 3.7Å; Q70-F74 HydrophobicContact CB-CD2 4.23Å; Q70-F74 HydrophobicContact CB-CE2 4.32Å; Q70-F74 WeakPolarHBondContact O-CD2 3.47Å; Q70-F74 PolarHBondContact O-N 2.85Å
75G86.8Confident87.7Confident31 Ų3186.3 Ų86.332%0.3244%0.437SS..  trans80.5174.9-168.900000112.2T48 V71T48-G75 WeakPolarHBondContact CG2-O 3.42Å; V71-G75 CarbonylContact O-C 3.53Å; V71-G75 VanDerWaalsContact O-CA 3.31Å; V71-G75 WeakPolarHBondContact O-CA 3.44Å; V71-G75 PolarHBondContact O-N 3.46Å
76Q87.1Confident87.5Confident128 Ų12883.8 Ų83.860%0.59843%0.426SS*.  trans-106.8130.8177.8-165.4175.89.700109.6
77T89.5Confident87Confident11 Ų1185.5 Ų85.57%0.06743%0.432CS..PPolyproline II helixtrans-65.3134.1169.3-57.10000108.1Q32 F44 T48 Y49Q32-T77 HydrophobicContact CG-CG2 4.3Å; F44-T77 HydrophobicContact CD2-CG2 4.07Å; T48-T77 WeakPolarHBondContact CB-OG1 3.21Å; T48-T77 WeakPolarHBondContact O-CB 3.41Å; T48-T77 PolarHBondContact O-N 2.79Å; T48-T77 PolarHBondContact OG1-OG1 2.93Å; Y49-T77 HydrophobicContact CD1-CG2 4.17Å; Y49-T77 HydrophobicContact CE1-CG2 4.02Å
78P89.5Confident86.6Confident56 Ų5687.5 Ų87.536%0.36445%0.446SS..PPolyproline II helixtrans-53.1158.1176.9-2836.6000113I27 F28 Q32I27-P78 HydrophobicContact CG2-CB 4.2Å; I27-P78 HydrophobicContact CG2-CG 3.84Å; F28-P78 HydrophobicContact CD1-CB 3.9Å; F28-P78 HydrophobicContact CE1-CB 3.58Å; F28-P78 HydrophobicContact CE1-CG 4.29Å; F28-P78 HydrophobicContact CZ-CB 4.47Å; Q32-P78 PolarHBondContact NE2-O 3Å
79A89.4Confident85.9Confident38 Ų3888.3 Ų88.331%0.31445%0.446SS..PPolyproline II helixtrans-70.1143.4175.700000111.4Q32 L81Q32-A79 VanDerWaalsContact NE2-C 3.35Å; Q32-A79 PolarHBondContact NE2-O 3.33Å; A79-L81 HydrophobicContact CB-CD2 4.43Å; A79-L81 PolarHBondContact O-N 3.17Å
80Q90.8Very high84.9Confident45 Ų4588.4 Ų88.421%0.2144%0.444CS..  trans-78115.8170.9-174.5178.71.400108.9F28 G29 Q32 L82 F83F28-Q80 CarbonylContact O-C 3.55Å; G29-Q80 PolarHBondContact O-NE2 3.42Å; Q32-Q80 HydrophobicContact CB-CG 4.49Å; Q80-L82 PolarHBondContact NE2-O 2.91Å; Q80-L82 VanDerWaalsContact NE2-O 3.13Å; Q80-F83 HydrophobicContact CG-CE1 4.41Å
81L91.4Very high83.6Confident117 Ų11785 Ų8561%0.61343%0.429SS*.  trans-99.3-31-177.8-57.8179.1000112.4F28 A79F28-L81 HydrophobicContact CB-CD1 4.34Å; F28-L81 HydrophobicContact CB-CG 4.4Å; F28-L81 HydrophobicContact CD1-CD1 4.24Å; F28-L81 PolarHBondContact O-N 3.27Å; A79-L81 HydrophobicContact CB-CD2 4.43Å; A79-L81 PolarHBondContact O-N 3.17Å
82L89.1Confident82.3Confident66 Ų6683 Ų8335%0.34642%0.416SS..  trans-120.4140.3-174.6-54.2171.5000111.3I24 F28 G29 Y30 Q80 H86I24-L82 HydrophobicContact CG2-CD1 4.25Å; F28-L82 PolarHBondContact O-N 3.46Å; F28-L82 VanDerWaalsContact O-N 3.08Å; G29-L82 CarbonylContact C-O 3.56Å; G29-L82 WeakPolarHBondContact CA-O 3.47Å; Y30-L82 PolarHBondContact N-O 3.15Å; Y30-L82 VanDerWaalsContact N-O 3.16Å; Q80-L82 PolarHBondContact NE2-O 2.91Å; Q80-L82 VanDerWaalsContact NE2-O 3.13Å; L82-H86 HydrophobicContact CD1-CB 4.38Å
83F88.7Confident80.8Confident159 Ų15976 Ų7670%0.69739%0.392SS*.SBendtrans-110.4-15177.6-56.8-76.6000112.7Y30 Q80Y30-F83 VanDerWaalsContact CB-O 3.3Å; Y30-F83 WeakPolarHBondContact CB-O 3.44Å; Q80-F83 HydrophobicContact CG-CE1 4.41Å
84E87.7Confident79.2Confident158 Ų15872 Ų7274%0.73838%0.379SS*.SBendtrans-106.5158173.3-64-173.7172.700110.2H86E84-H86 PolarHBondContact O-N 3.44Å
85P86.4Confident77.6Confident86 Ų8667.9 Ų67.956%0.55836%0.362SS*.PPolyproline II helixtrans-57.9132.7175.4-22.633.1000112.3Y30Y30-P85 HydrophobicContact CD1-CB 4.3Å; Y30-P85 HydrophobicContact CD1-CG 4.17Å; Y30-P85 HydrophobicContact CE1-CB 3.76Å; Y30-P85 HydrophobicContact CE1-CG 3.71Å
86H83.6Confident76.1Confident67 Ų6766.7 Ų66.731%0.3135%0.349SS..PPolyproline II helixtrans-64.6136175.7-168-67.9000110.9H21 I24 D25 L82 E84 P88H21-H86 HydrophobicContact CB-CB 4.19Å; I24-H86 HydrophobicContact CG2-CB 4.44Å; D25-H86 WeakPolarHBondContact OD1-CB 3.47Å; D25-H86 PolarHBondContact OD1-N 3.43Å; L82-H86 HydrophobicContact CD1-CB 4.38Å; E84-H86 PolarHBondContact O-N 3.44Å; H86-P88 WeakPolarHBondContact O-CD 3.3Å
87T77.9Confident74.3Confident82 Ų8265.6 Ų65.650%0.50335%0.353SS..PPolyproline II helixtrans-58.3128.1179.5-49.50000111.1
88P77.2Confident72.5Confident64 Ų6471.3 Ų71.342%0.41638%0.383SS..PPolyproline II helixtrans-67.9143.7175-21.132.8000112.6H86H86-P88 WeakPolarHBondContact O-CD 3.3Å
89R71.2Confident70.5Confident90 Ų9069.4 Ų69.434%0.3437%0.369SS..PPolyproline II helixtrans-71.2131.4165-165.6175.6-171.3-110.7-1.2108.7D14 E368D14-R89 IonicContact OD1-NH1 3.96Å; D14-R89 PolarHBondContact OD1-NH1 2.86Å; R89-E368 IonicContact NE-OE1 3.35Å; R89-E368 IonicContact NH2-OE1 3.08Å
90Q66.2Low68.6Low64 Ų6474.4 Ų74.430%0.29938%0.384SS..  trans-98.9101.3179.2-69.8176.8-9.900108.9R406Q90-R406 HydrophobicContact CB-CG 4.22Å
91S59.4Low66.5Low4 Ų477.9 Ų77.93%0.02840%0.398CS..  trans-97.4151.9167.9167.90000109.8D14 C18 M93 T94 I95D14-S91 PolarHBondContact OD2-OG 2.98Å; C18-S91 WeakPolarHBondContact SG-CB 3.47Å; S91-M93 PolarHBondContact O-N 3.04Å; S91-M93 VanDerWaalsContact O-N 3.09Å; S91-M93 PolarHBondContact OG-N 3.49Å; S91-T94 PolarHBondContact N-OG1 2.78Å; S91-T94 PolarHBondContact O-N 2.89Å; S91-T94 PolarHBondContact O-OG1 3.42Å; S91-I95 PolarHBondContact O-N 2.76Å
92I57Low64.2Low4 Ų476.4 Ų76.42%0.02140%0.396CS..Hα-helixtrans-49.4-34.6170.6-67.2159.3000111.4T94 I95 S96 D407 Y410 F469 N470I92-T94 PolarHBondContact O-N 2.82Å; I92-I95 PolarHBondContact O-N 2.86Å; I92-S96 WeakPolarHBondContact CG2-OG 3.42Å; I92-S96 PolarHBondContact O-N 2.84Å; I92-S96 PolarHBondContact O-OG 3.11Å; I92-D407 WeakPolarHBondContact CD1-OD2 3.48Å; I92-D407 HydrophobicContact CG1-CB 4.41Å; I92-Y410 HydrophobicContact CD1-CE2 4.23Å; I92-F469 HydrophobicContact CD1-CB 3.51Å; I92-F469 HydrophobicContact CD1-CG 4.34Å; I92-N470 VanDerWaalsContact CG2-OD1 3.32Å; I92-N470 WeakPolarHBondContact CG2-OD1 3.43Å
93M53.9Low62.3Low41 Ų4180.4 Ų80.420%0.20242%0.416CS..Hα-helixtrans-62.7-40.7178.1-82.3-158.3-80.100113.6D14 S91 I95 S96 M99 Y476D14-M93 HydrophobicContact CB-CE 3.18Å; S91-M93 PolarHBondContact O-N 3.04Å; S91-M93 VanDerWaalsContact O-N 3.09Å; S91-M93 PolarHBondContact OG-N 3.49Å; M93-I95 PolarHBondContact O-N 2.83Å; M93-S96 PolarHBondContact O-N 3.03Å; M93-M99 HydrophobicContact CG-CE 3.68Å; M93-M99 HydrophobicContact CG-SD 4.38Å; M93-Y476 HydrophobicContact CE-CE2 4.12Å; M93-Y476 WeakPolarHBondContact CE-OH 3.41Å; M93-Y476 HydrophobicContact CG-CE2 4.44Å; M93-Y476 HydrophobicContact SD-CE1 4.5Å; M93-Y476 HydrophobicContact SD-CE2 4.22Å; M93-Y476 PolarHBondContact SD-OH 2.93Å
94T53.4Low60.9Low77 Ų7774 Ų7447%0.47239%0.389SS..Hα-helixtrans-68.6-26.5179.459.80000112.2C18 S91 I92C18-T94 HydrophobicContact CB-CG2 3.73Å; C18-T94 VanDerWaalsContact SG-CG2 3.52Å; S91-T94 PolarHBondContact N-OG1 2.78Å; S91-T94 PolarHBondContact O-N 2.89Å; S91-T94 PolarHBondContact O-OG1 3.42Å; I92-T94 PolarHBondContact O-N 2.82Å
95I54.7Low59.8Low38 Ų3873.5 Ų73.520%0.19539%0.386CS..Hα-helixtrans-89.4-29.7-176.7-62.9169.6000110.9S91 I92 M93 H448S91-I95 PolarHBondContact O-N 2.76Å; I92-I95 PolarHBondContact O-N 2.86Å; M93-I95 PolarHBondContact O-N 2.83Å; I95-H448 WeakPolarHBondContact CG2-O 3.38Å
96S54.7Low59.7Low6 Ų672.6 Ų72.64%0.04238%0.377CS..  trans-139.762.4-170.869.30000114.7I92 M93 L98 R451I92-S96 WeakPolarHBondContact CG2-OG 3.42Å; I92-S96 PolarHBondContact O-N 2.84Å; I92-S96 PolarHBondContact O-OG 3.11Å; M93-S96 PolarHBondContact O-N 3.03Å; S96-L98 PolarHBondContact O-N 3.11Å; S96-R451 PolarHBondContact O-NH2 3.27Å
97P49.4Very low60Low105 Ų10573.1 Ų73.168%0.68238%0.381SS*.  trans-63.4-19.9-171.523-33.7000115.7M99P97-M99 VanDerWaalsContact C-N 3.26Å; P97-M99 PolarHBondContact O-N 3.42Å
98L50.2Low60.6Low131 Ų13170.6 Ų70.669%0.68637%0.367SS*.  trans-8366.1178.8-70.9158.4000110.7S96 R451S96-L98 PolarHBondContact O-N 3.11Å; L98-R451 VanDerWaalsContact C-NH2 3.31Å; L98-R451 PolarHBondContact O-NH2 2.84Å
99M47.8Very low61.2Low16 Ų1668.9 Ų68.98%0.07935%0.354CS..  trans-84.1-1.2-162.4-178.6161.5-70.400116.3M93 P97 N470 Y476M93-M99 HydrophobicContact CG-CE 3.68Å; M93-M99 HydrophobicContact CG-SD 4.38Å; P97-M99 VanDerWaalsContact C-N 3.26Å; P97-M99 PolarHBondContact O-N 3.42Å; M99-N470 HydrophobicContact CE-CB 4.21Å; M99-N470 VanDerWaalsContact CE-ND2 3.28Å; M99-N470 WeakPolarHBondContact CE-ND2 3.36Å; M99-N470 WeakPolarHBondContact CE-OD1 3.45Å; M99-N470 HydrophobicContact SD-CB 4.21Å; M99-Y476 HydrophobicContact SD-CD1 4.31Å; M99-Y476 HydrophobicContact SD-CE1 4.35Å; M99-Y476 HydrophobicContact SD-CG 4.45Å
100F50.5Low62.2Low142 Ų14269.5 Ų69.562%0.62336%0.363SS*.  trans-128.150.1-169.2-50.9-68000113.6
101K46.5Very low63.5Low118 Ų11867.2 Ų67.251%0.51335%0.352SS..  trans-91144.7166.2-76.3-169.8175.7-174.80109.9M104K101-M104 HydrophobicContact CB-CE 4.49Å; K101-M104 HydrophobicContact CD-CE 4.12Å
102P43.5Very low65Low87 Ų8772.7 Ų72.757%0.56538%0.375SS*.  trans-57.3153.617822.6-31.8000111.5M104P102-M104 PolarHBondContact O-N 2.59Å
103I49.4Very low66.5Low150 Ų15073 Ų7377%0.76938%0.376SS*.  trans-43.2111178.8-61.8166.9000108.8
104M57.7Low68Low25 Ų2577.2 Ų77.212%0.12340%0.398CS..  trans-80155.4173.9-48.5-178.4146.700108.6K101 P102 D106 S155 N466K101-M104 HydrophobicContact CB-CE 4.49Å; K101-M104 HydrophobicContact CD-CE 4.12Å; P102-M104 PolarHBondContact O-N 2.59Å; M104-D106 PolarHBondContact O-N 3.26Å; M104-S155 VanDerWaalsContact SD-CB 3.53Å; M104-N466 HydrophobicContact CB-CB 4.45Å; M104-N466 WeakPolarHBondContact CB-ND2 3.12Å
105E66.3Low69.5Low146 Ų14676.2 Ų76.268%0.68240%0.395SS*.  trans-51.6136.1166.7-67.3179.7169.800110.3L107E105-L107 PolarHBondContact O-N 3.05Å
106D84.2Confident71.3Confident67 Ų6778.7 Ų78.736%0.35841%0.409SS..SBendtrans-59.9-34.1-179.2-76.1-20.4000111.7M104 H432 Y434 Y465 N466M104-D106 PolarHBondContact O-N 3.26Å; D106-H432 IonicContact OD2-NE2 3.73Å; D106-Y434 HydrophobicContact CB-CD1 3.86Å; D106-Y434 HydrophobicContact CB-CE1 3.91Å; D106-Y465 CarbonylContact O-C 3.42Å; D106-Y465 WeakPolarHBondContact O-CA 3.14Å; D106-Y465 VanDerWaalsContact O-CB 3.28Å; D106-Y465 WeakPolarHBondContact O-CB 3.48Å; D106-Y465 WeakPolarHBondContact O-CD1 3.49Å; D106-N466 PolarHBondContact O-N 3.23Å
107L89.2Confident73.2Confident78 Ų7879.2 Ų79.241%0.40841%0.412SS..EExtended strand (participates in β ladder)trans-98.7119179.4178.165.1000110.7E105 I110 V463 Y465E105-L107 PolarHBondContact O-N 3.05Å; L107-I110 HydrophobicContact CD1-CD1 4.44Å; L107-I110 HydrophobicContact CD1-CG1 4Å; L107-I110 HydrophobicContact CD2-CD1 4.14Å; L107-I110 HydrophobicContact CD2-CG1 4.3Å; L107-V463 HydrophobicContact CD1-CG1 3.33Å; L107-Y465 HydrophobicContact CD1-CD1 4.4Å; L107-Y465 HydrophobicContact CD1-CE1 4.24Å
108C89.5Confident75.5Confident29 Ų2976.1 Ų76.120%0.19639%0.392CS..EExtended strand (participates in β ladder)trans-95-42.3178.3-64.90000113.1F153 V464C108-F153 HydrophobicContact CB-CE1 4.3Å; C108-V464 WeakPolarHBondContact CA-O 3.39Å; C108-V464 HydrophobicContact CB-CB 4.32Å; C108-V464 HydrophobicContact CB-CG1 4.14Å; C108-V464 WeakPolarHBondContact CB-O 3.23Å; C108-V464 PolarHBondContact N-O 2.74Å
109M91.4Very high77.7Confident29 Ų2969.9 Ų69.914%0.14336%0.359CS..EExtended strand (participates in β ladder)trans-161.2148.2-173.4-175.5179.1-177.300111.5M111 L178 P179 L180 V463 V464M109-M111 HydrophobicContact CE-CB 4.08Å; M109-M111 HydrophobicContact CE-CG 4.45Å; M109-L178 HydrophobicContact CE-CB 4.39Å; M109-L178 HydrophobicContact CE-CD1 3.91Å; M109-L178 HydrophobicContact CE-CD2 4.21Å; M109-L178 HydrophobicContact CE-CG 4.4Å; M109-L178 HydrophobicContact SD-CB 4.09Å; M109-L178 HydrophobicContact SD-CD2 4.1Å; M109-L178 HydrophobicContact SD-CG 4.49Å; M109-P179 HydrophobicContact CB-CG 3.81Å; M109-P179 HydrophobicContact CG-CG 4.49Å; M109-P179 HydrophobicContact SD-CG 3.93Å; M109-L180 VanDerWaalsContact CE-O 3.25Å; M109-L180 WeakPolarHBondContact CE-O 3.24Å; M109-L180 HydrophobicContact SD-CB 4.01Å; M109-V463 WeakPolarHBondContact O-CA 3.49Å; M109-V464 HydrophobicContact CB-CB 4.27Å; M109-V464 HydrophobicContact CB-CG2 4.43Å; M109-V464 PolarHBondContact N-O 3.42Å; M109-V464 PolarHBondContact O-N 2.75Å
110I92.1Very high80.1Confident103 Ų10369.5 Ų69.553%0.52836%0.358SS..EExtended strand (participates in β ladder)trans-120.6126.8163.7-50.2-171.9000108.3L107 A461 V463L107-I110 HydrophobicContact CD1-CD1 4.44Å; L107-I110 HydrophobicContact CD1-CG1 4Å; L107-I110 HydrophobicContact CD2-CD1 4.14Å; L107-I110 HydrophobicContact CD2-CG1 4.3Å; I110-A461 HydrophobicContact CG2-CB 4.29Å; I110-V463 HydrophobicContact CB-CG2 4.46Å; I110-V463 HydrophobicContact CD1-CG2 4.39Å; I110-V463 HydrophobicContact CG1-CG2 4.06Å; I110-V463 HydrophobicContact CG2-CG2 4.05Å
111M92.6Very high82.4Confident15 Ų1563.3 Ų63.37%0.07433%0.331CS..EExtended strand (participates in β ladder)trans-120.7119.7176-174.5178.872.900109M109 F113 N147 L180 V182 A461 I462M109-M111 HydrophobicContact CE-CB 4.08Å; M109-M111 HydrophobicContact CE-CG 4.45Å; M111-F113 HydrophobicContact CE-CE1 3.96Å; M111-F113 HydrophobicContact CE-CZ 3.91Å; M111-N147 HydrophobicContact CE-CB 4.29Å; M111-N147 WeakPolarHBondContact CE-OD1 3.5Å; M111-L180 HydrophobicContact CE-CD2 3.44Å; M111-L180 VanDerWaalsContact CE-CD2 3.44Å; M111-L180 HydrophobicContact CE-CG 3.96Å; M111-L180 HydrophobicContact SD-CD2 4Å; M111-L180 HydrophobicContact SD-CG 4.03Å; M111-V182 HydrophobicContact CG-CB 4.47Å; M111-V182 HydrophobicContact SD-CB 3.65Å; M111-V182 HydrophobicContact SD-CG2 4.48Å; M111-A461 CarbonylContact O-C 3.48Å; M111-A461 VanDerWaalsContact O-CA 3.28Å; M111-A461 WeakPolarHBondContact O-CA 3.15Å; M111-I462 HydrophobicContact CE-CB 4.35Å; M111-I462 HydrophobicContact CE-CD1 3.73Å; M111-I462 HydrophobicContact CE-CG1 4.43Å; M111-I462 PolarHBondContact N-O 3Å; M111-I462 PolarHBondContact O-N 3.44Å
112K90.5Very high84.9Confident119 Ų11958.3 Ų58.352%0.51731%0.309SS..EExtended strand (participates in β ladder)trans-112.1128-176.4-172.6166.2179.5170.90111.8N116 A461K112-N116 WeakPolarHBondContact CE-OD1 3.46Å; K112-A461 HydrophobicContact CB-CB 4.2Å; K112-A461 HydrophobicContact CG-CB 4.26Å
113F88.9Confident87.5Confident11 Ų1155 Ų555%0.04829%0.288CS..  trans-78.5142.4173.9-62.5-52.6000111.5M111 S115 N116 V119 S137 T139 A145 V182 L186 G460 I462M111-F113 HydrophobicContact CE-CE1 3.96Å; M111-F113 HydrophobicContact CE-CZ 3.91Å; F113-S115 PolarHBondContact O-N 2.83Å; F113-N116 PolarHBondContact O-N 2.93Å; F113-N116 VanDerWaalsContact O-N 3.15Å; F113-V119 HydrophobicContact CD2-CG2 3.98Å; F113-V119 HydrophobicContact CE2-CG2 3.94Å; F113-S137 VanDerWaalsContact CZ-OG 3.3Å; F113-S137 WeakPolarHBondContact CZ-OG 3.27Å; F113-T139 HydrophobicContact CD2-CG2 4.32Å; F113-A145 HydrophobicContact CE1-CB 4.36Å; F113-A145 HydrophobicContact CZ-CB 4.14Å; F113-V182 HydrophobicContact CD1-CG2 4.36Å; F113-V182 HydrophobicContact CE1-CG2 4.03Å; F113-L186 HydrophobicContact CE1-CD1 4.49Å; F113-G460 WeakPolarHBondContact CB-O 3.33Å; F113-G460 WeakPolarHBondContact CD2-O 3.4Å; F113-G460 PolarHBondContact N-O 3.28Å; F113-I462 HydrophobicContact CE2-CD1 3.78Å; F113-I462 HydrophobicContact CE2-CG1 4.22Å; F113-I462 HydrophobicContact CZ-CD1 3.76Å
114I85.5Confident89.8Confident129 Ų12948.6 Ų48.666%0.66226%0.258SS*.THydrogen-bonded Turntrans-61-30179.8-60.1171000111.9N116I114-N116 PolarHBondContact O-N 2.8Å; I114-N116 PolarHBondContact O-ND2 3.23Å
115S85.9Confident91.6Very high57 Ų5748 Ų4840%0.39926%0.255SS..THydrogen-bonded Turntrans-65.9-20-179.5620000113.6F113 S117F113-S115 PolarHBondContact O-N 2.83Å; S115-S117 PolarHBondContact O-N 2.98Å; S115-S117 PolarHBondContact OG-N 2.96Å
116N91.5Very high93Very high90 Ų9041.1 Ų41.148%0.48122%0.223SC..  trans50.719.4-171.2-56.9-64.8000113.7K112 F113 I114 S459K112-N116 WeakPolarHBondContact CE-OD1 3.46Å; F113-N116 PolarHBondContact O-N 2.93Å; F113-N116 VanDerWaalsContact O-N 3.15Å; I114-N116 PolarHBondContact O-N 2.8Å; I114-N116 PolarHBondContact O-ND2 3.23Å; N116-S459 WeakPolarHBondContact CA-O 3.27Å
117S94.4Very high93.4Very high16 Ų1639.5 Ų39.511%0.11221%0.212CC..  trans-82.2134.6-179.5-176.30000109.6S115 V119 A140 S141 G460S115-S117 PolarHBondContact O-N 2.98Å; S115-S117 PolarHBondContact OG-N 2.96Å; S117-V119 PolarHBondContact O-N 2.74Å; S117-A140 PolarHBondContact OG-N 3.42Å; S117-S141 WeakPolarHBondContact OG-CB 3.46Å; S117-S141 PolarHBondContact OG-N 2.7Å; S117-S141 PolarHBondContact OG-OG 3.31Å; S117-G460 WeakPolarHBondContact O-CA 3.44Å
118P97.7Very high93.4Very high40 Ų4040 Ų4026%0.2622%0.223SC..  trans-48.7130.1-178.4-29.932.6000113.6V120 T139 A140 K442 L457 A458P118-V120 HydrophobicContact CB-CG1 4.25Å; P118-V120 PolarHBondContact O-N 3.02Å; P118-V120 VanDerWaalsContact O-N 3.13Å; P118-T139 CarbonylContact O-C 3.4Å; P118-T139 WeakPolarHBondContact O-CA 3.43Å; P118-A140 HydrophobicContact CB-CB 4.08Å; P118-A140 HydrophobicContact CG-CB 4.2Å; P118-A140 PolarHBondContact O-N 3.14Å; P118-K442 HydrophobicContact CB-CG 4.49Å; P118-L457 WeakPolarHBondContact CA-O 3.39Å; P118-A458 WeakPolarHBondContact CG-O 3.45Å
119V97.7Very high93.5Very high0 Ų044.9 Ų44.90%024%0.242CC..EExtended strand (participates in β ladder)trans-81.591.7175.2-175.30000109.4F113 S117 L122 V138 K442 S443 L457 I462F113-V119 HydrophobicContact CD2-CG2 3.98Å; F113-V119 HydrophobicContact CE2-CG2 3.94Å; S117-V119 PolarHBondContact O-N 2.74Å; V119-L122 HydrophobicContact CG1-CD2 3.98Å; V119-L122 HydrophobicContact CG1-CG 4.1Å; V119-V138 CarbonylContact C-O 3.5Å; V119-K442 WeakPolarHBondContact O-CB 3.3Å; V119-S443 PolarHBondContact O-OG 3.27Å; V119-L457 PolarHBondContact N-O 3.29Å; V119-I462 HydrophobicContact CG1-CD1 4.47Å; V119-I462 HydrophobicContact CG1-CG1 4.23Å; V119-I462 HydrophobicContact CG2-CG1 4.18Å
120V97.8Very high93.5Very high8 Ų844.6 Ų44.65%0.04824%0.241CC..EExtended strand (participates in β ladder)trans-82.5-16.9-172-65.30000113.9P118 V138 A140 V210 W212 F215P118-V120 HydrophobicContact CB-CG1 4.25Å; P118-V120 PolarHBondContact O-N 3.02Å; P118-V120 VanDerWaalsContact O-N 3.13Å; V120-V138 WeakPolarHBondContact CG2-O 3.33Å; V120-V138 PolarHBondContact N-O 3.33Å; V120-A140 HydrophobicContact CG1-CB 3.87Å; V120-V210 HydrophobicContact CG2-CG1 3.99Å; V120-W212 WeakPolarHBondContact O-CA 3.44Å; V120-W212 WeakPolarHBondContact O-CB 3.4Å; V120-W212 PolarHBondContact O-N 3.47Å; V120-F215 HydrophobicContact CG2-CE2 3.81Å; V120-F215 HydrophobicContact CG2-CZ 4.46Å
121H98.4Very high93.5Very high13 Ų1348.4 Ų48.46%0.0626%0.257CS..EExtended strand (participates in β ladder)trans-144.2141.4177.4178.189.5000111.5S123 S137 V138 W212 F215H121-S123 PolarHBondContact CE1-OG 3.4Å; H121-S123 PolarHBondContact NE2-OG 2.78Å; H121-S137 WeakPolarHBondContact O-CA 3.2Å; H121-V138 HydrophobicContact CB-CB 4.01Å; H121-V138 HydrophobicContact CB-CG2 4.2Å; H121-V138 PolarHBondContact N-O 3.44Å; H121-V138 PolarHBondContact O-N 2.85Å; H121-W212 PolarHBondContact ND1-O 3.13Å; H121-F215 HydrophobicContact CB-CB 4.16Å; H121-F215 HydrophobicContact CB-CD2 3.69Å; H121-F215 HydrophobicContact CB-CE2 4.5Å; H121-F215 HydrophobicContact CB-CG 4.2Å; H121-F215 PolarHBondContact CE1-O 3.07Å; H121-F215 PolarHBondContact ND1-O 3.15Å
122L98.5Very high93.4Very high12 Ų1251.9 Ų51.96%0.06328%0.276CS..EExtended strand (participates in β ladder)trans-132.9133.2170.8-73.8173.5000109.7V119 V135 V136 S443 A445 L454 G456 I462V119-L122 HydrophobicContact CG1-CD2 3.98Å; V119-L122 HydrophobicContact CG1-CG 4.1Å; L122-V135 HydrophobicContact CD2-CG1 3.95Å; L122-V136 CarbonylContact C-O 3.57Å; L122-V136 WeakPolarHBondContact CA-O 3.47Å; L122-S443 WeakPolarHBondContact CG-OG 3.39Å; L122-A445 HydrophobicContact CB-CB 3.94Å; L122-L454 HydrophobicContact CD1-CB 4.1Å; L122-G456 VanDerWaalsContact CD1-N 3.3Å; L122-I462 HydrophobicContact CD1-CG2 4.48Å; L122-I462 HydrophobicContact CD2-CD1 3.73Å; L122-I462 HydrophobicContact CD2-CG1 4.2Å
123S97.8Very high93.7Very high18 Ų1847 Ų4713%0.12626%0.256CS..EExtended strand (participates in β ladder)trans-123.6115.9167.2-74.50000109.5H121 N125 V135 V136 T217H121-S123 PolarHBondContact CE1-OG 3.4Å; H121-S123 PolarHBondContact NE2-OG 2.78Å; S123-N125 PolarHBondContact O-N 3.21Å; S123-V135 CarbonylContact O-C 3.59Å; S123-V135 WeakPolarHBondContact O-CA 3.27Å; S123-V136 PolarHBondContact N-O 2.95Å; S123-V136 PolarHBondContact O-N 3.14Å; S123-T217 WeakPolarHBondContact CB-OG1 3.46Å; S123-T217 PolarHBondContact OG-OG1 2.88Å
124A97.4Very high94.1Very high15 Ų1547.2 Ų47.212%0.12426%0.258CS..EExtended strand (participates in β ladder)trans-94.871.9-177.600000112.1T126 V135 A445 L446 L454A124-T126 VanDerWaalsContact C-N 3.25Å; A124-T126 HydrophobicContact CB-CG2 4.33Å; A124-T126 PolarHBondContact O-N 3.36Å; A124-T126 PolarHBondContact O-OG1 2.91Å; A124-T126 VanDerWaalsContact O-OG1 3.11Å; A124-V135 HydrophobicContact CB-CG2 4.47Å; A124-A445 HydrophobicContact CB-CB 3.82Å; A124-L446 VanDerWaalsContact CB-O 3.31Å; A124-L446 WeakPolarHBondContact CB-O 3.13Å; A124-L454 HydrophobicContact CB-CD1 3.98Å
125N96.7Very high94.7Very high13 Ų1341 Ų417%0.0723%0.227CC..EExtended strand (participates in β ladder)trans-78.874.1178.9-64.5-35.2000110.8S123 L130 T134 T217 T218 A219 S221S123-N125 PolarHBondContact O-N 3.21Å; N125-L130 HydrophobicContact CB-CD1 4.4Å; N125-L130 VanDerWaalsContact O-CD1 3.25Å; N125-L130 WeakPolarHBondContact O-CD1 3.41Å; N125-T134 CarbonylContact C-O 3.56Å; N125-T134 WeakPolarHBondContact CA-O 3.17Å; N125-T134 WeakPolarHBondContact CB-O 3.22Å; N125-T134 PolarHBondContact N-O 3.35Å; N125-T134 PolarHBondContact O-N 3.42Å; N125-T217 PolarHBondContact ND2-OG1 3.22Å; N125-T217 VanDerWaalsContact ND2-OG1 3.1Å; N125-T218 PolarHBondContact ND2-O 3.46Å; N125-A219 WeakPolarHBondContact CB-O 3.38Å; N125-S221 WeakPolarHBondContact CB-OG 3.29Å; N125-S221 PolarHBondContact ND2-OG 3.39Å
126T95.1Very high95.2Very high2 Ų238.3 Ų38.31%0.01221%0.208CC..  trans-112.919.2-164.8500000113.4A124 S128 V135 W149 N151 A447 H448A124-T126 VanDerWaalsContact C-N 3.25Å; A124-T126 HydrophobicContact CB-CG2 4.33Å; A124-T126 PolarHBondContact O-N 3.36Å; A124-T126 PolarHBondContact O-OG1 2.91Å; A124-T126 VanDerWaalsContact O-OG1 3.11Å; T126-S128 PolarHBondContact O-N 3.35Å; T126-V135 HydrophobicContact CG2-CG2 4.1Å; T126-W149 HydrophobicContact CG2-CB 3.73Å; T126-W149 HydrophobicContact CG2-CD2 3.71Å; T126-W149 HydrophobicContact CG2-CE3 4.5Å; T126-W149 HydrophobicContact CG2-CG 3.29Å; T126-N151 PolarHBondContact O-ND2 3.32Å; T126-N151 PolarHBondContact O-OD1 2.89Å; T126-N151 VanDerWaalsContact O-OD1 3.13Å; T126-A447 WeakPolarHBondContact OG1-CA 3.5Å; T126-H448 WeakPolarHBondContact OG1-CB 3.49Å; T126-H448 PolarHBondContact OG1-N 2.86Å
127Y92.7Very high95.5Very high33 Ų3334.1 Ų34.113%0.12919%0.185CC..  trans-51134.8174.7-65.8-88.7000111.7Q129 L130 A219 L265 R406 H448Y127-Q129 PolarHBondContact O-N 2.99Å; Y127-L130 HydrophobicContact CD2-CD1 4.11Å; Y127-L130 WeakPolarHBondContact O-CB 3.35Å; Y127-L130 PolarHBondContact O-N 3Å; Y127-L130 VanDerWaalsContact O-N 3.16Å; Y127-A219 HydrophobicContact CE2-CB 4.19Å; Y127-L265 HydrophobicContact CD1-CD1 3.5Å; Y127-L265 HydrophobicContact CD2-CD1 3.84Å; Y127-L265 HydrophobicContact CD2-CG 4.41Å; Y127-L265 HydrophobicContact CE1-CD1 3.89Å; Y127-L265 HydrophobicContact CE2-CD1 4.23Å; Y127-L265 HydrophobicContact CG-CD1 3.48Å; Y127-L265 VanDerWaalsContact CG-CD1 3.48Å; Y127-L265 HydrophobicContact CG-CG 4.31Å; Y127-R406 PolarHBondContact OH-NH2 3.08Å; Y127-H448 AromaticContact CD1-CD2 3.74Å; Y127-H448 AromaticContact CD1-CE1 3.3Å; Y127-H448 WeakPolarHBondContact CD1-CE1 3.15Å; Y127-H448 AromaticContact CD1-CG 3.72Å; Y127-H448 AromaticContact CD1-ND1 3.44Å; Y127-H448 WeakPolarHBondContact CD1-ND1 3.33Å; Y127-H448 AromaticContact CD1-NE2 3.47Å; Y127-H448 WeakPolarHBondContact CD1-NE2 3.31Å; Y127-H448 AromaticContact CE1-CE1 3.12Å; Y127-H448 WeakPolarHBondContact CE1-CE1 3.42Å; Y127-H448 AromaticContact CE1-CG 3.98Å; Y127-H448 AromaticContact CE1-ND1 3.22Å; Y127-H448 WeakPolarHBondContact CE1-ND1 3.39Å; Y127-H448 AromaticContact CE1-NE2 3.79Å; Y127-H448 AromaticContact CZ-ND1 3.77Å
128S89.2Confident95.6Very high89 Ų8933.3 Ų33.362%0.62218%0.18SC*.THydrogen-bonded Turntrans-67.8-20.9-17955.50000113.2T126 L130T126-S128 PolarHBondContact O-N 3.35Å; S128-L130 VanDerWaalsContact C-N 3.31Å
129Q91.1Very high95.5Very high130 Ų13031.7 Ų31.761%0.60717%0.169SC*.THydrogen-bonded Turntrans-79-12.9176.9-52.484-0.700112.9Y127 L265Y127-Q129 PolarHBondContact O-N 2.99Å; Q129-L265 HydrophobicContact CB-CD2 3.93Å
130L92.5Very high95.4Very high24 Ų2433.6 Ų33.613%0.12619%0.185CC..  trans-73.5133.8175.4-70.5168.4000109.9N125 Y127 S128 N132 P133 D220 L265N125-L130 HydrophobicContact CB-CD1 4.4Å; N125-L130 VanDerWaalsContact O-CD1 3.25Å; N125-L130 WeakPolarHBondContact O-CD1 3.41Å; Y127-L130 HydrophobicContact CD2-CD1 4.11Å; Y127-L130 WeakPolarHBondContact O-CB 3.35Å; Y127-L130 PolarHBondContact O-N 3Å; Y127-L130 VanDerWaalsContact O-N 3.16Å; S128-L130 VanDerWaalsContact C-N 3.31Å; L130-N132 VanDerWaalsContact C-N 3.26Å; L130-N132 PolarHBondContact O-N 2.84Å; L130-P133 HydrophobicContact CB-CG 4.3Å; L130-P133 WeakPolarHBondContact O-CD 3.41Å; L130-D220 HydrophobicContact CD2-CB 4.03Å; L130-L265 HydrophobicContact CD2-CD2 3.56Å; L130-L265 HydrophobicContact CD2-CG 4.06Å; L130-L265 HydrophobicContact CG-CD2 3.71Å; L130-L265 HydrophobicContact CG-CG 4.35Å
131Q90.8Very high95.1Very high182 Ų18236 Ų3685%0.8520%0.202SC*.SBendtrans-60.4-39.1171.6-175.6179.58.700111.7
132N91.5Very high94.9Very high88 Ų8836.4 Ų36.447%0.47120%0.204SC..SBendtrans-12782.3177.5-66.1-45.1000110.1L130 T134L130-N132 VanDerWaalsContact C-N 3.26Å; L130-N132 PolarHBondContact O-N 2.84Å; N132-T134 PolarHBondContact O-N 2.98Å; N132-T134 PolarHBondContact O-OG1 3.44Å
133P96.5Very high94.7Very high17 Ų1736.5 Ų36.511%0.1121%0.206CC..  trans-55.4130.5171.6-22.534.7000109.8L130 W149 N151L130-P133 HydrophobicContact CB-CG 4.3Å; L130-P133 WeakPolarHBondContact O-CD 3.41Å; P133-W149 HydrophobicContact CB-CB 4.08Å; P133-W149 HydrophobicContact CB-CG 4.5Å; P133-W149 PolarHBondContact O-N 3.1Å; P133-N151 VanDerWaalsContact CG-ND2 3.28Å; P133-N151 WeakPolarHBondContact CG-ND2 3.47Å
134T97.1Very high94.5Very high15 Ų1535.9 Ų35.99%0.09220%0.201CC..EExtended strand (participates in β ladder)trans-138.1139.5-166.9-61.40000111.3N125 N132 V136 L146 N147N125-T134 CarbonylContact C-O 3.56Å; N125-T134 WeakPolarHBondContact CA-O 3.17Å; N125-T134 WeakPolarHBondContact CB-O 3.22Å; N125-T134 PolarHBondContact N-O 3.35Å; N125-T134 PolarHBondContact O-N 3.42Å; N132-T134 PolarHBondContact O-N 2.98Å; N132-T134 PolarHBondContact O-OG1 3.44Å; T134-V136 HydrophobicContact CG2-CG2 4.09Å; T134-L146 HydrophobicContact CG2-CB 3.89Å; T134-L146 HydrophobicContact CG2-CD2 4.08Å; T134-N147 CarbonylContact C-O 3.52Å; T134-N147 WeakPolarHBondContact CA-O 3.5Å
135V98.1Very high94.4Very high0 Ų035.2 Ų35.20%020%0.195CC..EExtended strand (participates in β ladder)trans-105.6106.8166.1174.40000107.6L122 S123 A124 T126 N147 W149 L180 L454L122-V135 HydrophobicContact CD2-CG1 3.95Å; S123-V135 CarbonylContact O-C 3.59Å; S123-V135 WeakPolarHBondContact O-CA 3.27Å; A124-V135 HydrophobicContact CB-CG2 4.47Å; T126-V135 HydrophobicContact CG2-CG2 4.1Å; V135-N147 HydrophobicContact CB-CB 4.47Å; V135-N147 PolarHBondContact N-O 3.29Å; V135-N147 WeakPolarHBondContact O-CB 3.33Å; V135-N147 PolarHBondContact O-N 2.68Å; V135-N147 PolarHBondContact O-ND2 3.04Å; V135-W149 HydrophobicContact CG2-CB 4.26Å; V135-W149 HydrophobicContact CG2-CD2 4.49Å; V135-W149 HydrophobicContact CG2-CE3 4Å; V135-L180 HydrophobicContact CB-CD1 3.77Å; V135-L180 HydrophobicContact CG1-CD1 4.44Å; V135-L180 HydrophobicContact CG2-CD1 3.83Å; V135-L454 HydrophobicContact CB-CD2 4.22Å; V135-L454 HydrophobicContact CG1-CD2 3.73Å; V135-L454 HydrophobicContact CG2-CD2 3.54Å
136V97.6Very high94.3Very high0 Ų035.7 Ų35.70%020%0.198CC..EExtended strand (participates in β ladder)trans-80.7129.3176.5-171.40000108.7L122 S123 T134 A145 L146 T217 M224L122-V136 CarbonylContact C-O 3.57Å; L122-V136 WeakPolarHBondContact CA-O 3.47Å; S123-V136 PolarHBondContact N-O 2.95Å; S123-V136 PolarHBondContact O-N 3.14Å; T134-V136 HydrophobicContact CG2-CG2 4.09Å; V136-A145 WeakPolarHBondContact CA-O 3.37Å; V136-L146 HydrophobicContact CB-CD2 4.4Å; V136-L146 HydrophobicContact CG1-CD2 4.09Å; V136-L146 HydrophobicContact CG2-CD2 3.74Å; V136-T217 HydrophobicContact CB-CG2 4.01Å; V136-T217 HydrophobicContact CG1-CG2 3.91Å; V136-T217 HydrophobicContact CG2-CG2 4.14Å; V136-M224 HydrophobicContact CG1-CE 3.27Å
137S97.4Very high94.4Very high1 Ų135.6 Ų35.61%0.00720%0.197CC..EExtended strand (participates in β ladder)trans-124.1137.317663.10000111.1F113 H121 F144 A145 N147F113-S137 VanDerWaalsContact CZ-OG 3.3Å; F113-S137 WeakPolarHBondContact CZ-OG 3.27Å; H121-S137 WeakPolarHBondContact O-CA 3.2Å; S137-F144 CarbonylContact O-C 3.54Å; S137-F144 WeakPolarHBondContact O-CA 3.43Å; S137-F144 WeakPolarHBondContact O-CB 3.47Å; S137-A145 PolarHBondContact N-O 3.29Å; S137-A145 PolarHBondContact O-N 3.45Å; S137-A145 VanDerWaalsContact OG-CB 3.26Å; S137-A145 WeakPolarHBondContact OG-CB 3.33Å; S137-N147 PolarHBondContact OG-ND2 2.71Å; S137-N147 VanDerWaalsContact OG-ND2 3.07Å
138V97Very high94.5Very high0 Ų041.6 Ų41.60%022%0.22CC..EExtended strand (participates in β ladder)trans-119.8135.2173.3-171.80000109.4V119 V120 H121 C143 F144 L200 F215 M224V119-V138 CarbonylContact C-O 3.5Å; V120-V138 WeakPolarHBondContact CG2-O 3.33Å; V120-V138 PolarHBondContact N-O 3.33Å; H121-V138 HydrophobicContact CB-CB 4.01Å; H121-V138 HydrophobicContact CB-CG2 4.2Å; H121-V138 PolarHBondContact N-O 3.44Å; H121-V138 PolarHBondContact O-N 2.85Å; V138-C143 WeakPolarHBondContact CA-O 3.47Å; V138-F144 HydrophobicContact CG2-CB 4.02Å; V138-L200 HydrophobicContact CG1-CD1 3.59Å; V138-F215 HydrophobicContact CB-CD2 4.49Å; V138-F215 HydrophobicContact CB-CG 4.46Å; V138-F215 HydrophobicContact CG1-CD1 4.08Å; V138-F215 HydrophobicContact CG1-CD2 4.47Å; V138-F215 HydrophobicContact CG1-CE1 3.76Å; V138-F215 HydrophobicContact CG1-CE2 4.15Å; V138-F215 HydrophobicContact CG1-CG 4.43Å; V138-F215 HydrophobicContact CG1-CZ 3.79Å; V138-F215 HydrophobicContact CG2-CD1 4.24Å; V138-F215 HydrophobicContact CG2-CG 4.21Å; V138-M224 HydrophobicContact CG2-CE 3.67Å; V138-M224 HydrophobicContact CG2-SD 3.86Å
139T95.7Very high94.9Very high6 Ų637.6 Ų37.64%0.03719%0.191CC..EExtended strand (participates in β ladder)trans-98.2159.8176.167.20000112F113 P118 S141 L142 C143F113-T139 HydrophobicContact CD2-CG2 4.32Å; P118-T139 CarbonylContact O-C 3.4Å; P118-T139 WeakPolarHBondContact O-CA 3.43Å; T139-S141 PolarHBondContact O-N 2.96Å; T139-S141 VanDerWaalsContact O-N 3.14Å; T139-S141 PolarHBondContact OG1-OG 3.48Å; T139-L142 WeakPolarHBondContact O-CA 3.24Å; T139-L142 PolarHBondContact O-N 3.19Å; T139-C143 PolarHBondContact N-O 3.44Å; T139-C143 PolarHBondContact OG1-N 3.02Å; T139-C143 PolarHBondContact OG1-O 3.37Å
140A94.9Very high94.9Very high40 Ų4032.9 Ų32.933%0.33117%0.17SC..THydrogen-bonded Turntrans-60.3-22.617600000113.1S117 P118 V120 L142S117-A140 PolarHBondContact OG-N 3.42Å; P118-A140 HydrophobicContact CB-CB 4.08Å; P118-A140 HydrophobicContact CG-CB 4.2Å; P118-A140 PolarHBondContact O-N 3.14Å; V120-A140 HydrophobicContact CG1-CB 3.87Å; A140-L142 PolarHBondContact O-N 2.89Å
141S92.2Very high94.8Very high57 Ų5734.3 Ų34.340%0.39918%0.178SC..THydrogen-bonded Turntrans-78.213.3170.967.40000114S117 T139 C143S117-S141 WeakPolarHBondContact OG-CB 3.46Å; S117-S141 PolarHBondContact OG-N 2.7Å; S117-S141 PolarHBondContact OG-OG 3.31Å; T139-S141 PolarHBondContact O-N 2.96Å; T139-S141 VanDerWaalsContact O-N 3.14Å; T139-S141 PolarHBondContact OG1-OG 3.48Å; S141-C143 PolarHBondContact O-N 3.02Å; S141-C143 VanDerWaalsContact O-N 3.08Å
142L93.6Very high94.6Very high22 Ų2230.2 Ų30.212%0.11517%0.169CC..SBendtrans57.424.1-179.8-51.8179.8000114T139 A140 V199 L200 L204 F215T139-L142 WeakPolarHBondContact O-CA 3.24Å; T139-L142 PolarHBondContact O-N 3.19Å; A140-L142 PolarHBondContact O-N 2.89Å; L142-V199 WeakPolarHBondContact O-CA 3.16Å; L142-L200 HydrophobicContact CB-CB 4.29Å; L142-L200 PolarHBondContact O-N 3.36Å; L142-L204 HydrophobicContact CD1-CD1 4.49Å; L142-L204 HydrophobicContact CD1-CG 3.94Å; L142-L204 HydrophobicContact CD2-CD1 3.67Å; L142-L204 HydrophobicContact CD2-CG 4.05Å; L142-F215 HydrophobicContact CD2-CZ 4.21Å
143C93.4Very high94.3Very high15 Ų1527.1 Ų27.110%0.10115%0.151CC..BIsolated β-bridgetrans-89.7146.8167.8-61.70000108.5V138 T139 S141 R198V138-C143 WeakPolarHBondContact CA-O 3.47Å; T139-C143 PolarHBondContact N-O 3.44Å; T139-C143 PolarHBondContact OG1-N 3.02Å; T139-C143 PolarHBondContact OG1-O 3.37Å; S141-C143 PolarHBondContact O-N 3.02Å; S141-C143 VanDerWaalsContact O-N 3.08Å; C143-R198 WeakPolarHBondContact CA-O 3.43Å
144F95Very high93.1Very high5 Ų529.2 Ų29.22%0.02216%0.164CC..EExtended strand (participates in β ladder)trans-134.4158.117572.9-85.4000112.6S137 V138 R198 L200 M224 T239 A242S137-F144 CarbonylContact O-C 3.54Å; S137-F144 WeakPolarHBondContact O-CA 3.43Å; S137-F144 WeakPolarHBondContact O-CB 3.47Å; V138-F144 HydrophobicContact CG2-CB 4.02Å; F144-R198 HydrophobicContact CD1-CB 3.89Å; F144-R198 HydrophobicContact CD2-CB 4.39Å; F144-R198 HydrophobicContact CE1-CB 3.46Å; F144-R198 VanDerWaalsContact CE1-CB 3.46Å; F144-R198 HydrophobicContact CE2-CB 3.98Å; F144-R198 HydrophobicContact CE2-CG 4.43Å; F144-R198 HydrophobicContact CG-CB 4.36Å; F144-R198 HydrophobicContact CZ-CB 3.51Å; F144-R198 HydrophobicContact CZ-CG 4.13Å; F144-R198 PolarHBondContact N-O 3.29Å; F144-L200 HydrophobicContact CD1-CD2 3.31Å; F144-L200 HydrophobicContact CD1-CG 3.78Å; F144-L200 HydrophobicContact CE1-CD2 3.52Å; F144-L200 HydrophobicContact CE1-CG 4.32Å; F144-L200 HydrophobicContact CG-CD2 4.12Å; F144-L200 HydrophobicContact CZ-CD2 4.48Å; F144-M224 HydrophobicContact CB-CE 4.27Å; F144-M224 HydrophobicContact CD2-CE 4.16Å; F144-M224 HydrophobicContact CG-CE 4.29Å; F144-T239 WeakPolarHBondContact CE2-O 3.4Å; F144-A242 HydrophobicContact CE1-CB 4Å; F144-A242 HydrophobicContact CZ-CB 3.93Å
145A94.5Very high91.5Very high0 Ų029.6 Ų29.60%017%0.167CC..EExtended strand (participates in β ladder)trans-132.2143.2-176.400000110.8F113 V136 S137 D183 L186F113-A145 HydrophobicContact CE1-CB 4.36Å; F113-A145 HydrophobicContact CZ-CB 4.14Å; V136-A145 WeakPolarHBondContact CA-O 3.37Å; S137-A145 PolarHBondContact N-O 3.29Å; S137-A145 PolarHBondContact O-N 3.45Å; S137-A145 VanDerWaalsContact OG-CB 3.26Å; S137-A145 WeakPolarHBondContact OG-CB 3.33Å; A145-D183 HydrophobicContact CB-CB 3.96Å; A145-L186 HydrophobicContact CB-CD1 3.11Å
146L95.6Very high89.2Confident24 Ų2436.5 Ų36.513%0.12620%0.204CC..EExtended strand (participates in β ladder)trans-103.182.1166.2-59.8-176.9000109T134 V136 D183 T239T134-L146 HydrophobicContact CG2-CB 3.89Å; T134-L146 HydrophobicContact CG2-CD2 4.08Å; V136-L146 HydrophobicContact CB-CD2 4.4Å; V136-L146 HydrophobicContact CG1-CD2 4.09Å; V136-L146 HydrophobicContact CG2-CD2 3.74Å; L146-D183 PolarHBondContact N-OD2 2.92Å; L146-T239 HydrophobicContact CD2-CG2 4.48Å
147N95.8Very high86.7Confident0 Ų039.7 Ų39.70%022%0.223CC..EExtended strand (participates in β ladder)trans-76.8127.7-178.6-50.1-76.5000109.5M111 T134 V135 S137 W149 L180 T181 D183M111-N147 HydrophobicContact CE-CB 4.29Å; M111-N147 WeakPolarHBondContact CE-OD1 3.5Å; T134-N147 CarbonylContact C-O 3.52Å; T134-N147 WeakPolarHBondContact CA-O 3.5Å; V135-N147 HydrophobicContact CB-CB 4.47Å; V135-N147 PolarHBondContact N-O 3.29Å; V135-N147 WeakPolarHBondContact O-CB 3.33Å; V135-N147 PolarHBondContact O-N 2.68Å; V135-N147 PolarHBondContact O-ND2 3.04Å; S137-N147 PolarHBondContact OG-ND2 2.71Å; S137-N147 VanDerWaalsContact OG-ND2 3.07Å; N147-W149 PolarHBondContact O-N 3.05Å; N147-L180 HydrophobicContact CB-CD1 3.63Å; N147-L180 HydrophobicContact CB-CG 4.15Å; N147-T181 CarbonylContact C-O 3.43Å; N147-T181 VanDerWaalsContact CA-O 3.32Å; N147-T181 WeakPolarHBondContact CA-O 3.28Å; N147-T181 WeakPolarHBondContact CB-O 3.27Å; N147-D183 PolarHBondContact OD1-N 3.23Å
148R95.5Very high83.8Confident158 Ų15842.3 Ų42.360%0.59625%0.251SS*.EExtended strand (participates in β ladder)trans-73.2127.6-178.2-178.8-178.2-75.5-173.4-4.9110T181R148-T181 PolarHBondContact N-O 3.47Å; R148-T181 PolarHBondContact O-N 2.9Å
149W96.4Very high80.8Confident5 Ų547.2 Ų47.22%0.01929%0.285CS..EExtended strand (participates in β ladder)trans-95.8138.3174.4179.2-101.4000111.6T126 P133 V135 N147 N151 P179 L180 A447 F452 L454 V464T126-W149 HydrophobicContact CG2-CB 3.73Å; T126-W149 HydrophobicContact CG2-CD2 3.71Å; T126-W149 HydrophobicContact CG2-CE3 4.5Å; T126-W149 HydrophobicContact CG2-CG 3.29Å; P133-W149 HydrophobicContact CB-CB 4.08Å; P133-W149 HydrophobicContact CB-CG 4.5Å; P133-W149 PolarHBondContact O-N 3.1Å; V135-W149 HydrophobicContact CG2-CB 4.26Å; V135-W149 HydrophobicContact CG2-CD2 4.49Å; V135-W149 HydrophobicContact CG2-CE3 4Å; N147-W149 PolarHBondContact O-N 3.05Å; W149-N151 PolarHBondContact NE1-OD1 2.75Å; W149-P179 VanDerWaalsContact CE3-O 3.31Å; W149-P179 HydrophobicContact CH2-CB 4.07Å; W149-P179 HydrophobicContact CZ3-CB 3.95Å; W149-L180 HydrophobicContact CE3-CD1 4.19Å; W149-A447 HydrophobicContact CH2-CB 4.4Å; W149-A447 HydrophobicContact CZ2-CB 3.96Å; W149-F452 HydrophobicContact CH2-CB 3.74Å; W149-F452 HydrophobicContact CH2-CD1 4.34Å; W149-F452 AromaticContact CH2-CD2 3.7Å; W149-F452 HydrophobicContact CH2-CD2 3.7Å; W149-F452 HydrophobicContact CH2-CE2 4.38Å; W149-F452 AromaticContact CH2-CG 3.66Å; W149-F452 HydrophobicContact CH2-CG 3.66Å; W149-F452 HydrophobicContact CZ2-CB 4.23Å; W149-F452 AromaticContact CZ2-CD2 3.48Å; W149-F452 HydrophobicContact CZ2-CD2 3.48Å; W149-F452 VanDerWaalsContact CZ2-CD2 3.48Å; W149-F452 HydrophobicContact CZ2-CE2 4.02Å; W149-F452 AromaticContact CZ2-CG 3.96Å; W149-F452 HydrophobicContact CZ2-CG 3.96Å; W149-L454 HydrophobicContact CE3-CD2 4.42Å; W149-L454 HydrophobicContact CZ3-CD2 4.1Å; W149-V464 HydrophobicContact CH2-CG1 4.25Å; W149-V464 HydrophobicContact CZ3-CG1 4.28Å
150N93Very high77.9Confident32 Ų3255.5 Ų55.517%0.17132%0.323CS..  trans-104.597.5179.4-177.86.8000111S152 F153 N177 L178 P179N150-S152 PolarHBondContact O-N 2.89Å; N150-S152 WeakPolarHBondContact OD1-CB 3.25Å; N150-S152 PolarHBondContact OD1-N 2.76Å; N150-F153 HydrophobicContact CB-CB 4.2Å; N150-F153 VanDerWaalsContact O-CB 3.27Å; N150-F153 WeakPolarHBondContact O-CB 3.36Å; N150-F153 PolarHBondContact O-N 3.42Å; N150-F153 PolarHBondContact OD1-N 3.19Å; N150-N177 VanDerWaalsContact ND2-CG 3.33Å; N150-N177 PolarHBondContact ND2-OD1 3.13Å; N150-L178 WeakPolarHBondContact CB-O 3.46Å; N150-L178 PolarHBondContact ND2-O 2.93Å; N150-L178 VanDerWaalsContact ND2-O 3.09Å; N150-P179 PolarHBondContact N-O 2.93Å
151N89.7Confident74.9Confident54 Ų5460.7 Ų60.729%0.28935%0.345SS..THydrogen-bonded Turntrans-65.1-19176.5-85.7-34.5000113.9T126 P133 W149 F153T126-N151 PolarHBondContact O-ND2 3.32Å; T126-N151 PolarHBondContact O-OD1 2.89Å; T126-N151 VanDerWaalsContact O-OD1 3.13Å; P133-N151 VanDerWaalsContact CG-ND2 3.28Å; P133-N151 WeakPolarHBondContact CG-ND2 3.47Å; W149-N151 PolarHBondContact NE1-OD1 2.75Å; N151-F153 VanDerWaalsContact C-N 3.29Å
152S86.9Confident71.7Confident95 Ų9561.4 Ų61.466%0.66435%0.349SS*.THydrogen-bonded Turntrans-85.3-3.2175.5-55.50000112.8N150 T154N150-S152 PolarHBondContact O-N 2.89Å; N150-S152 WeakPolarHBondContact OD1-CB 3.25Å; N150-S152 PolarHBondContact OD1-N 2.76Å; S152-T154 PolarHBondContact O-N 3.34Å; S152-T154 VanDerWaalsContact O-N 3.15Å
153F84.7Confident68.8Low23 Ų2365.1 Ų65.110%0.10138%0.375CS..  trans-63.7119.6177.9179.6-102.4000110.1C108 N150 N151 N177 P179 F452C108-F153 HydrophobicContact CB-CE1 4.3Å; N150-F153 HydrophobicContact CB-CB 4.2Å; N150-F153 VanDerWaalsContact O-CB 3.27Å; N150-F153 WeakPolarHBondContact O-CB 3.36Å; N150-F153 PolarHBondContact O-N 3.42Å; N150-F153 PolarHBondContact OD1-N 3.19Å; N151-F153 VanDerWaalsContact C-N 3.29Å; F153-N177 WeakPolarHBondContact CD2-O 3.45Å; F153-N177 WeakPolarHBondContact CE2-O 3.47Å; F153-P179 HydrophobicContact CB-CB 4.17Å; F153-P179 HydrophobicContact CD1-CB 3.57Å; F153-P179 HydrophobicContact CD1-CG 4.15Å; F153-P179 HydrophobicContact CD2-CB 4.22Å; F153-P179 HydrophobicContact CD2-CG 4.48Å; F153-P179 HydrophobicContact CE1-CB 3.93Å; F153-P179 HydrophobicContact CE1-CG 4Å; F153-P179 HydrophobicContact CE2-CG 4.36Å; F153-P179 HydrophobicContact CG-CB 3.71Å; F153-P179 HydrophobicContact CG-CG 4.37Å; F153-P179 HydrophobicContact CZ-CB 4.41Å; F153-P179 HydrophobicContact CZ-CG 4.11Å; F153-F452 AromaticContact CD1-CE1 3.92Å; F153-F452 HydrophobicContact CD1-CE1 3.92Å; F153-F452 AromaticContact CD1-CZ 3.7Å; F153-F452 HydrophobicContact CD1-CZ 3.7Å; F153-F452 AromaticContact CE1-CE1 3.93Å; F153-F452 HydrophobicContact CE1-CE1 3.93Å; F153-F452 HydrophobicContact CE1-CZ 4.13Å
154T71.9Confident66Low62 Ų6271.2 Ų71.238%0.3841%0.414SS..  trans-119.612916465.10000106.4S152 N156S152-T154 PolarHBondContact O-N 3.34Å; S152-T154 VanDerWaalsContact O-N 3.15Å; T154-N156 PolarHBondContact O-N 3.37Å; T154-N156 VanDerWaalsContact O-N 3.11Å
155S62.9Low63.1Low22 Ų2274.5 Ų74.515%0.15445%0.449CS..  trans-54.4123.9172-174.90000108.8M104 V157M104-S155 VanDerWaalsContact SD-CB 3.53Å; S155-V157 VanDerWaalsContact C-N 3.32Å; S155-V157 PolarHBondContact O-N 2.85Å
156N49.3Very low60.2Low145 Ų14577.8 Ų77.878%0.77548%0.477SS*.SBendtrans-71.287-179.1-88.9-6.2000109.2T154T154-N156 PolarHBondContact O-N 3.37Å; T154-N156 VanDerWaalsContact O-N 3.11Å
157V46Very low57.1Low67 Ų6785.5 Ų85.541%0.40651%0.512SS..  trans-119.710.9167.4-165.50000111.3S155S155-V157 VanDerWaalsContact C-N 3.32Å; S155-V157 PolarHBondContact O-N 2.85Å
158G36.3Very low54.4Low56 Ų5691 Ų9158%0.57755%0.551SS**  trans-90.5-12.8179.900000116.4H160 L161G158-H160 PolarHBondContact O-N 2.82Å; G158-L161 PolarHBondContact O-N 3.26Å
159S34.5Very low51.5Low103 Ų10388.7 Ų88.772%0.7256%0.559SS**THydrogen-bonded Turntrans-78.92.6-175.768.30000114.4S162S159-S162 PolarHBondContact O-OG 3.45Å
160H33.9Very low48.7Very low180 Ų18092.7 Ų92.783%0.83359%0.593SS**THydrogen-bonded Turntrans-94.11.9172.1-134.7-61.2000113.8G158G158-H160 PolarHBondContact O-N 2.82Å
161L31.3Very low46.2Very low150 Ų15096.1 Ų96.179%0.78563%0.626SS**  trans-107.810.9175.2-75.5165.7000113.7G158G158-L161 PolarHBondContact O-N 3.26Å
162S26.6Very low43.6Very low71 Ų71101.7 Ų101.750%0.49765%0.65SS.*SBendtrans-62.7126.9160.139.40000108.1S159S159-S162 PolarHBondContact O-OG 3.45Å
163P31.6Very low41.5Very low101 Ų101105.1 Ų105.166%0.65666%0.661SS**  trans-52.4141179.5-22.430.3000110.2G165 A166P163-G165 PolarHBondContact O-N 3.47Å; P163-A166 PolarHBondContact O-N 2.79Å
164P33.9Very low39.7Very low142 Ų142110 Ų11092%0.92269%0.692SS**THydrogen-bonded Turntrans-59.5107.2177.424.4-31.2000108.2
165G33.8Very low38.8Very low74 Ų74112.3 Ų112.376%0.76371%0.708SS**THydrogen-bonded Turntrans139.8-9.7-177.700000116P163 E167P163-G165 PolarHBondContact O-N 3.47Å; G165-E167 PolarHBondContact O-N 2.86Å; G165-E167 VanDerWaalsContact O-N 3.1Å
166A35.3Very low38.8Very low70 Ų70117.1 Ų117.158%0.57974%0.737SS**  trans-78.295167.300000109.2P163 S168P163-A166 PolarHBondContact O-N 2.79Å; A166-S168 PolarHBondContact O-N 3.14Å
167E30Very low40.3Very low186 Ų186114.7 Ų114.787%0.86972%0.723SS**  trans-53.4102.8166.8-66.5179.4169.700108.6G165 S169G165-E167 PolarHBondContact O-N 2.86Å; G165-E167 VanDerWaalsContact O-N 3.1Å; E167-S169 PolarHBondContact O-N 3.2Å
168S39.8Very low42.4Very low115 Ų115115 Ų11580%0.80472%0.722SS**  trans-68.685.8169.9320000108A166 A170A166-S168 PolarHBondContact O-N 3.14Å; S168-A170 PolarHBondContact O-N 3.27Å
169S34Very low45Very low110 Ų110112.3 Ų112.377%0.76970%0.695SS**  trans-34.6127.915541.10000109.5E167 A171E167-S169 PolarHBondContact O-N 3.2Å; S169-A171 PolarHBondContact O-N 2.79Å
170A37.1Very low47.8Very low89 Ų89107.4 Ų107.474%0.73666%0.661SS**  trans-16120.3-17500000114.1S168 Q172S168-A170 PolarHBondContact O-N 3.27Å; A170-Q172 PolarHBondContact O-N 3.14Å
171A40.1Very low50.6Low104 Ų104102.2 Ų102.286%0.8664%0.642SS**  trans-49.786.3170.600000110.5S169 N173S169-A171 PolarHBondContact O-N 2.79Å; A171-N173 PolarHBondContact O-N 3.4Å
172Q36.5Very low53.4Low171 Ų17197.1 Ų97.180%0.79962%0.617SS**  trans-56.9135.8160.2-79.3-179.4-18.300105.8A170 V174A170-Q172 PolarHBondContact O-N 3.14Å; Q172-V174 WeakPolarHBondContact O-CG2 3.11Å; Q172-V174 PolarHBondContact O-N 3.39Å
173N41.1Very low56.4Low166 Ų16694.1 Ų94.189%0.88860%0.595SS**  trans-51.677.7176.8-75-29.6000111.8A171 P175A171-N173 PolarHBondContact O-N 3.4Å; N173-P175 VanDerWaalsContact O-CD 3.24Å; N173-P175 WeakPolarHBondContact O-CD 3.46Å
174V47.9Very low58.9Low125 Ų12593.9 Ų93.976%0.75859%0.594SS**  trans-71.8113.8169.2-178.70000105.2Q172 V176Q172-V174 WeakPolarHBondContact O-CG2 3.11Å; Q172-V174 PolarHBondContact O-N 3.39Å; V174-V176 PolarHBondContact O-N 2.93Å
175P52.6Low61.1Low111 Ų11190.1 Ų90.172%0.72157%0.565SS**  trans-58.1131.6-179.119-26.8000109.6N173 N177N173-P175 VanDerWaalsContact O-CD 3.24Å; N173-P175 WeakPolarHBondContact O-CD 3.46Å; P175-N177 PolarHBondContact O-N 2.82Å
176V63.9Low63.1Low124 Ų12488.3 Ų88.375%0.75254%0.538SS*.  trans-57.7113.6177.1179.70000108V174 L178V174-V176 PolarHBondContact O-N 2.93Å; V176-L178 HydrophobicContact CG1-CD2 4.01Å; V176-L178 HydrophobicContact CG1-CG 4.29Å; V176-L178 PolarHBondContact O-N 3.05Å
177N80.6Confident64.6Low93 Ų9387.5 Ų87.550%0.49753%0.531SS..  trans-80.8104.9-178.4-156.312.7000108.1N150 F153 P175N150-N177 VanDerWaalsContact ND2-CG 3.33Å; N150-N177 PolarHBondContact ND2-OD1 3.13Å; F153-N177 WeakPolarHBondContact CD2-O 3.45Å; F153-N177 WeakPolarHBondContact CE2-O 3.47Å; P175-N177 PolarHBondContact O-N 2.82Å
178L89.1Confident65.9Low73 Ų7381.3 Ų81.338%0.38251%0.512SS..  trans-90.5150.3-177.9-66.5167.7000111M109 N150 V176 L180M109-L178 HydrophobicContact CE-CB 4.39Å; M109-L178 HydrophobicContact CE-CD1 3.91Å; M109-L178 HydrophobicContact CE-CD2 4.21Å; M109-L178 HydrophobicContact CE-CG 4.4Å; M109-L178 HydrophobicContact SD-CB 4.09Å; M109-L178 HydrophobicContact SD-CD2 4.1Å; M109-L178 HydrophobicContact SD-CG 4.49Å; N150-L178 WeakPolarHBondContact CB-O 3.46Å; N150-L178 PolarHBondContact ND2-O 2.93Å; N150-L178 VanDerWaalsContact ND2-O 3.09Å; V176-L178 HydrophobicContact CG1-CD2 4.01Å; V176-L178 HydrophobicContact CG1-CG 4.29Å; V176-L178 PolarHBondContact O-N 3.05Å; L178-L180 VanDerWaalsContact C-N 3.34Å
179P91.1Very high66.5Low1 Ų178.2 Ų78.21%0.00650%0.498CS..SBendtrans-68.1-36.1174.923.7-29.2000112.2M109 W149 N150 F153 V464M109-P179 HydrophobicContact CB-CG 3.81Å; M109-P179 HydrophobicContact CG-CG 4.49Å; M109-P179 HydrophobicContact SD-CG 3.93Å; W149-P179 VanDerWaalsContact CE3-O 3.31Å; W149-P179 HydrophobicContact CH2-CB 4.07Å; W149-P179 HydrophobicContact CZ3-CB 3.95Å; N150-P179 PolarHBondContact N-O 2.93Å; F153-P179 HydrophobicContact CB-CB 4.17Å; F153-P179 HydrophobicContact CD1-CB 3.57Å; F153-P179 HydrophobicContact CD1-CG 4.15Å; F153-P179 HydrophobicContact CD2-CB 4.22Å; F153-P179 HydrophobicContact CD2-CG 4.48Å; F153-P179 HydrophobicContact CE1-CB 3.93Å; F153-P179 HydrophobicContact CE1-CG 4Å; F153-P179 HydrophobicContact CE2-CG 4.36Å; F153-P179 HydrophobicContact CG-CB 3.71Å; F153-P179 HydrophobicContact CG-CG 4.37Å; F153-P179 HydrophobicContact CZ-CB 4.41Å; F153-P179 HydrophobicContact CZ-CG 4.11Å; P179-V464 HydrophobicContact CG-CG1 4.4Å
180L93.4Very high67.5Low0 Ų077.4 Ų77.40%049%0.485CS..EExtended strand (participates in β ladder)trans-130126.2-172.6-170.866.2000109.4M109 M111 V135 N147 W149 L178 I462 V464M109-L180 VanDerWaalsContact CE-O 3.25Å; M109-L180 WeakPolarHBondContact CE-O 3.24Å; M109-L180 HydrophobicContact SD-CB 4.01Å; M111-L180 HydrophobicContact CE-CD2 3.44Å; M111-L180 VanDerWaalsContact CE-CD2 3.44Å; M111-L180 HydrophobicContact CE-CG 3.96Å; M111-L180 HydrophobicContact SD-CD2 4Å; M111-L180 HydrophobicContact SD-CG 4.03Å; V135-L180 HydrophobicContact CB-CD1 3.77Å; V135-L180 HydrophobicContact CG1-CD1 4.44Å; V135-L180 HydrophobicContact CG2-CD1 3.83Å; N147-L180 HydrophobicContact CB-CD1 3.63Å; N147-L180 HydrophobicContact CB-CG 4.15Å; W149-L180 HydrophobicContact CE3-CD1 4.19Å; L178-L180 VanDerWaalsContact C-N 3.34Å; L180-I462 HydrophobicContact CD2-CB 4.42Å; L180-I462 HydrophobicContact CD2-CG2 3.88Å; L180-V464 HydrophobicContact CB-CG2 4.39Å; L180-V464 HydrophobicContact CD2-CG2 4.27Å
181T93Very high68.5Low71 Ų7179.6 Ų79.644%0.43649%0.492SS..EExtended strand (participates in β ladder)trans-112.8127.8174.3-54.80000109N147 R148N147-T181 CarbonylContact C-O 3.43Å; N147-T181 VanDerWaalsContact CA-O 3.32Å; N147-T181 WeakPolarHBondContact CA-O 3.28Å; N147-T181 WeakPolarHBondContact CB-O 3.27Å; R148-T181 PolarHBondContact N-O 3.47Å; R148-T181 PolarHBondContact O-N 2.9Å
182V91.2Very high69.5Low43 Ų4378.5 Ų78.526%0.26148%0.483SS..  trans-57.9142.3179.355.30000111.1M111 F113 P184 L186 A187M111-V182 HydrophobicContact CG-CB 4.47Å; M111-V182 HydrophobicContact SD-CB 3.65Å; M111-V182 HydrophobicContact SD-CG2 4.48Å; F113-V182 HydrophobicContact CD1-CG2 4.36Å; F113-V182 HydrophobicContact CE1-CG2 4.03Å; V182-P184 WeakPolarHBondContact O-CD 3.35Å; V182-L186 HydrophobicContact CG2-CB 4.18Å; V182-A187 HydrophobicContact CG1-CB 3.56Å; V182-A187 HydrophobicContact CG2-CB 4.29Å
183D89.1Confident70.4Confident7 Ų774.2 Ų74.24%0.03747%0.469CS..  trans-51.1123.7171-173.1-24.9000110A145 L146 N147 L185 L186 A187 R198A145-D183 HydrophobicContact CB-CB 3.96Å; L146-D183 PolarHBondContact N-OD2 2.92Å; N147-D183 PolarHBondContact OD1-N 3.23Å; D183-L185 PolarHBondContact O-N 3.34Å; D183-L185 VanDerWaalsContact O-N 3.08Å; D183-L185 WeakPolarHBondContact OD1-CB 3.39Å; D183-L185 PolarHBondContact OD1-N 2.82Å; D183-L186 HydrophobicContact CB-CB 4.49Å; D183-L186 HydrophobicContact CB-CD1 4.25Å; D183-L186 WeakPolarHBondContact O-CA 3.41Å; D183-L186 PolarHBondContact O-N 2.86Å; D183-A187 PolarHBondContact O-N 3.3Å; D183-R198 IonicContact OD1-NH1 3.92Å; D183-R198 IonicContact OD2-NH1 3.18Å; D183-R198 PolarHBondContact OD2-NH1 2.87Å
184P83.6Confident71Confident97 Ų9772.6 Ų72.663%0.6347%0.467SS*.Hα-helixtrans-53.2-31.3179.3-27.935.4000114.1V182 L186 A187 A188V182-P184 WeakPolarHBondContact O-CD 3.35Å; P184-L186 PolarHBondContact O-N 3.26Å; P184-A187 PolarHBondContact O-N 3.33Å; P184-A188 PolarHBondContact O-N 3.08Å
185L80.3Confident71.4Confident62 Ų6268.9 Ų68.933%0.32545%0.445SS..Hα-helixtrans-68.3-17.8177.1-64.3177.8000113.3D183 V195 R198D183-L185 PolarHBondContact O-N 3.34Å; D183-L185 VanDerWaalsContact O-N 3.08Å; D183-L185 WeakPolarHBondContact OD1-CB 3.39Å; D183-L185 PolarHBondContact OD1-N 2.82Å; L185-V195 HydrophobicContact CB-CG1 4.4Å; L185-V195 HydrophobicContact CD2-CG1 4.19Å; L185-V195 WeakPolarHBondContact O-CG1 3.45Å; L185-R198 HydrophobicContact CD1-CG 4.11Å; L185-R198 VanDerWaalsContact CD1-CZ 3.44Å
186L75.1Confident72Confident37 Ų3767.6 Ų67.619%0.19444%0.443CS..Hα-helixtrans-105.5-22.8175.2-77158.7000113F113 A145 V182 D183 P184 R197F113-L186 HydrophobicContact CE1-CD1 4.49Å; A145-L186 HydrophobicContact CB-CD1 3.11Å; V182-L186 HydrophobicContact CG2-CB 4.18Å; D183-L186 HydrophobicContact CB-CB 4.49Å; D183-L186 HydrophobicContact CB-CD1 4.25Å; D183-L186 WeakPolarHBondContact O-CA 3.41Å; D183-L186 PolarHBondContact O-N 2.86Å; P184-L186 PolarHBondContact O-N 3.26Å; L186-R197 HydrophobicContact CD2-CG 4.37Å
187A66.7Low72.3Confident52 Ų5269.5 Ų69.543%0.4344%0.437SS..Hα-helixtrans-73.4-39.8178.800000112.9V182 D183 P184 G189V182-A187 HydrophobicContact CG1-CB 3.56Å; V182-A187 HydrophobicContact CG2-CB 4.29Å; D183-A187 PolarHBondContact O-N 3.3Å; P184-A187 PolarHBondContact O-N 3.33Å; A187-G189 VanDerWaalsContact C-N 3.32Å; A187-G189 PolarHBondContact O-N 3.39Å
188A58.4Low72.4Confident56 Ų5666.8 Ų66.846%0.46342%0.42SS..  trans-85.259.6-171.100000112.9P184 N190 V195P184-A188 PolarHBondContact O-N 3.08Å; A188-N190 PolarHBondContact O-N 3.45Å; A188-V195 HydrophobicContact CB-CG2 4.17Å; A188-V195 WeakPolarHBondContact O-CG2 3.19Å
189G52.6Low72.3Confident51 Ų5166.4 Ų66.453%0.52642%0.42SS..  trans-76.868.6168.100000111.7A187 P191A187-G189 VanDerWaalsContact C-N 3.32Å; A187-G189 PolarHBondContact O-N 3.39Å; G189-P191 WeakPolarHBondContact O-CD 3.43Å
190N54.9Low72.1Confident93 Ų9366.4 Ų66.450%0.49742%0.42SS..  trans-71113.6163.1-173.9-0.6000106.9A188 A192 T193A188-N190 PolarHBondContact O-N 3.45Å; N190-A192 PolarHBondContact O-N 3.48Å; N190-A192 PolarHBondContact OD1-N 3.25Å; N190-T193 CarbonylContact O-C 3.45Å; N190-T193 PolarHBondContact O-N 2.86Å
191P57.3Low71.3Confident134 Ų13468.6 Ų68.687%0.8744%0.443SS*.THydrogen-bonded Turntrans-57.8-20.2-178.320.2-30.8000113.2G189G189-P191 WeakPolarHBondContact O-CD 3.43Å
192A60.9Low71Confident82 Ų8269.5 Ų69.568%0.67845%0.445SS*.THydrogen-bonded Turntrans-74-18.7175.300000114.8N190N190-A192 PolarHBondContact O-N 3.48Å; N190-A192 PolarHBondContact OD1-N 3.25Å
193T56.1Low71Confident81 Ų8172.1 Ų72.150%0.49747%0.465SS..SBendtrans-142.4102.2-175.842.60000109.6N190 V195N190-T193 CarbonylContact O-C 3.45Å; N190-T193 PolarHBondContact O-N 2.86Å; T193-V195 PolarHBondContact O-N 2.8Å; T193-V195 VanDerWaalsContact O-N 3.08Å
194P54.2Low71.3Confident131 Ų13172.6 Ų72.685%0.85147%0.468SS*.  trans-63113.8179.623.2-30.4000110
195V56.4Low71.9Confident48 Ų4869 Ų6929%0.29144%0.443SS..  trans-70.9131.9174.7176.10000109.5L185 A188 T193 R197L185-V195 HydrophobicContact CB-CG1 4.4Å; L185-V195 HydrophobicContact CD2-CG1 4.19Å; L185-V195 WeakPolarHBondContact O-CG1 3.45Å; A188-V195 HydrophobicContact CB-CG2 4.17Å; A188-V195 WeakPolarHBondContact O-CG2 3.19Å; T193-V195 PolarHBondContact O-N 2.8Å; T193-V195 VanDerWaalsContact O-N 3.08Å; V195-R197 PolarHBondContact O-N 3.21Å
196A64.2Low72.5Confident83 Ų8371.3 Ų71.369%0.68646%0.462SS*.  trans-60.3101.7174.300000109.4
197R71Confident73.4Confident164 Ų16477 Ų7762%0.61949%0.487SS*.  trans-77.3141.8173.8-63.6-172.4-151.4125.75.2109.4L186 V195 V199L186-R197 HydrophobicContact CD2-CG 4.37Å; V195-R197 PolarHBondContact O-N 3.21Å; R197-V199 PolarHBondContact O-N 2.84Å
198R82.9Confident74.6Confident37 Ų3775.6 Ų75.614%0.1447%0.472CS..  trans-74118.8168.8-60.1178.4174.8138.1-11.8109.1C143 F144 D183 L185 T239 D240 A242C143-R198 WeakPolarHBondContact CA-O 3.43Å; F144-R198 HydrophobicContact CD1-CB 3.89Å; F144-R198 HydrophobicContact CD2-CB 4.39Å; F144-R198 HydrophobicContact CE1-CB 3.46Å; F144-R198 VanDerWaalsContact CE1-CB 3.46Å; F144-R198 HydrophobicContact CE2-CB 3.98Å; F144-R198 HydrophobicContact CE2-CG 4.43Å; F144-R198 HydrophobicContact CG-CB 4.36Å; F144-R198 HydrophobicContact CZ-CB 3.51Å; F144-R198 HydrophobicContact CZ-CG 4.13Å; F144-R198 PolarHBondContact N-O 3.29Å; D183-R198 IonicContact OD1-NH1 3.92Å; D183-R198 IonicContact OD2-NH1 3.18Å; D183-R198 PolarHBondContact OD2-NH1 2.87Å; L185-R198 HydrophobicContact CD1-CG 4.11Å; L185-R198 VanDerWaalsContact CD1-CZ 3.44Å; R198-T239 VanDerWaalsContact CD-O 3.26Å; R198-T239 WeakPolarHBondContact CD-O 3.49Å; R198-T239 PolarHBondContact NE-O 2.81Å; R198-T239 VanDerWaalsContact NE-O 3.14Å; R198-D240 PolarHBondContact NE-O 2.89Å; R198-D240 PolarHBondContact NH2-O 2.91Å; R198-D240 IonicContact NH2-OD1 2.84Å; R198-A242 HydrophobicContact CB-CB 4.14Å; R198-A242 HydrophobicContact CG-CB 4.35Å
199V86.7Confident76.2Confident64 Ų6476.8 Ų76.839%0.38848%0.477SS..BIsolated β-bridgetrans-120.7142.2178.7-1780000108.2L142 R197 G201L142-V199 WeakPolarHBondContact O-CA 3.16Å; R197-V199 PolarHBondContact O-N 2.84Å; V199-G201 PolarHBondContact O-N 3.34Å
200L85.5Confident78.2Confident1 Ų176.2 Ų76.21%0.00546%0.463CS..  trans-75.328.8-177-61174.7000114.5V138 L142 F144 F215 M224 V226 Y229 L237V138-L200 HydrophobicContact CG1-CD1 3.59Å; L142-L200 HydrophobicContact CB-CB 4.29Å; L142-L200 PolarHBondContact O-N 3.36Å; F144-L200 HydrophobicContact CD1-CD2 3.31Å; F144-L200 HydrophobicContact CD1-CG 3.78Å; F144-L200 HydrophobicContact CE1-CD2 3.52Å; F144-L200 HydrophobicContact CE1-CG 4.32Å; F144-L200 HydrophobicContact CG-CD2 4.12Å; F144-L200 HydrophobicContact CZ-CD2 4.48Å; L200-F215 HydrophobicContact CD1-CD1 3.86Å; L200-F215 HydrophobicContact CD1-CE1 3.44Å; L200-F215 VanDerWaalsContact CD1-CE1 3.44Å; L200-F215 HydrophobicContact CD1-CZ 4.44Å; L200-M224 HydrophobicContact CD1-SD 4.21Å; L200-M224 HydrophobicContact CD2-SD 3.68Å; L200-V226 HydrophobicContact CD1-CG1 4.45Å; L200-V226 HydrophobicContact CD1-CG2 3.98Å; L200-V226 HydrophobicContact CD2-CG2 3.95Å; L200-V226 HydrophobicContact CG-CG2 4.38Å; L200-Y229 PolarHBondContact O-OH 3.05Å; L200-Y229 VanDerWaalsContact O-OH 3.07Å; L200-L237 HydrophobicContact CD2-CD2 4.19Å
201G77.9Confident80.1Confident47 Ų4777.1 Ų77.149%0.48546%0.463SS..SBendtrans71.8-130.4178.900000113V199V199-G201 PolarHBondContact O-N 3.34Å
202D86.7Confident82Confident90 Ų9073.8 Ų73.848%0.48143%0.433SS..SBendtrans-62.9157.4-172.5-59.5-34.4000113.6Y229 R235D202-Y229 HydrophobicContact CB-CD1 4.32Å; D202-Y229 HydrophobicContact CB-CE1 4.13Å; D202-R235 IonicContact OD2-CZ 3.4Å; D202-R235 VanDerWaalsContact OD2-CZ 3.27Å; D202-R235 IonicContact OD2-NH1 3.14Å; D202-R235 PolarHBondContact OD2-NH1 3.37Å; D202-R235 IonicContact OD2-NH2 3.46Å; D202-R235 PolarHBondContact OD2-NH2 2.88Å
203S91.5Very high83.8Confident97 Ų9770.4 Ų70.468%0.67840%0.403SS*.PPolyproline II helixtrans-63141.3172.5-60.30000111.8
204L95.4Very high85.8Confident18 Ų1866.6 Ų66.69%0.09438%0.38CS..PPolyproline II helixtrans-75.6164.3170.1-56.1-177000111L142 M208 V210 V226 Y229L142-L204 HydrophobicContact CD1-CD1 4.49Å; L142-L204 HydrophobicContact CD1-CG 3.94Å; L142-L204 HydrophobicContact CD2-CD1 3.67Å; L142-L204 HydrophobicContact CD2-CG 4.05Å; L204-M208 HydrophobicContact CB-CE 4.16Å; L204-M208 HydrophobicContact CD1-CE 3.8Å; L204-V210 HydrophobicContact CD1-CG1 4.42Å; L204-V210 HydrophobicContact CD1-CG2 3.99Å; L204-V226 HydrophobicContact CD2-CG1 4.25Å; L204-Y229 HydrophobicContact CD2-CD1 3.91Å; L204-Y229 HydrophobicContact CD2-CD2 4.5Å; L204-Y229 HydrophobicContact CD2-CE1 3.77Å; L204-Y229 HydrophobicContact CD2-CE2 4.37Å; L204-Y229 HydrophobicContact CD2-CG 4.29Å
205D95.6Very high87.9Confident20 Ų2060.5 Ų60.511%0.10734%0.34CS..PPolyproline II helixtrans-51.4124.1176.1-178.9-90.4000111.1H207 M208 G228 P230 V254 R276D205-H207 PolarHBondContact O-N 3.1Å; D205-H207 WeakPolarHBondContact OD1-CA 3.34Å; D205-H207 VanDerWaalsContact OD1-CB 3.32Å; D205-H207 WeakPolarHBondContact OD1-CB 3.45Å; D205-H207 PolarHBondContact OD1-N 3.06Å; D205-M208 HydrophobicContact CB-CB 4.13Å; D205-M208 WeakPolarHBondContact O-CB 3.38Å; D205-M208 PolarHBondContact O-N 3.46Å; D205-M208 PolarHBondContact OD1-N 3.38Å; D205-G228 WeakPolarHBondContact CB-O 3.43Å; D205-G228 PolarHBondContact N-O 3.45Å; D205-P230 HydrophobicContact CB-CG 4.45Å; D205-V254 HydrophobicContact CB-CG1 4.07Å; D205-V254 HydrophobicContact CB-CG2 4.2Å; D205-R276 IonicContact OD1-CZ 2.71Å; D205-R276 IonicContact OD1-NH1 2.9Å; D205-R276 PolarHBondContact OD1-NH1 3.44Å; D205-R276 IonicContact OD1-NH2 3.47Å; D205-R276 PolarHBondContact OD1-NH2 3.04Å; D205-R276 IonicContact OD2-NH1 3.85Å
206P93.4Very high89.9Confident111 Ų11159 Ų5972%0.72133%0.331SS*.THydrogen-bonded Turntrans-69.1-17.5-173.427.8-35.4000113.2M208P206-M208 VanDerWaalsContact C-N 3.32Å
207H93.3Very high91.5Very high158 Ų15855.2 Ų55.273%0.73130%0.299SS*.THydrogen-bonded Turntrans-88.2-2.8174.7-56.8-70.7000112.1D205 R276D205-H207 PolarHBondContact O-N 3.1Å; D205-H207 WeakPolarHBondContact OD1-CA 3.34Å; D205-H207 VanDerWaalsContact OD1-CB 3.32Å; D205-H207 WeakPolarHBondContact OD1-CB 3.45Å; D205-H207 PolarHBondContact OD1-N 3.06Å; H207-R276 PolarHBondContact O-NH2 3.21Å
208M92.2Very high92.7Very high21 Ų2147.7 Ų47.710%0.10327%0.272CS..SBendtrans-94.3129.2177-163.6-177.970.800111.4L204 D205 P206 V210 G228 V254L204-M208 HydrophobicContact CB-CE 4.16Å; L204-M208 HydrophobicContact CD1-CE 3.8Å; D205-M208 HydrophobicContact CB-CB 4.13Å; D205-M208 WeakPolarHBondContact O-CB 3.38Å; D205-M208 PolarHBondContact O-N 3.46Å; D205-M208 PolarHBondContact OD1-N 3.38Å; P206-M208 VanDerWaalsContact C-N 3.32Å; M208-V210 PolarHBondContact O-N 3.22Å; M208-G228 VanDerWaalsContact SD-CA 3.54Å; M208-V254 HydrophobicContact SD-CG1 4.42Å
209S91.7Very high93.2Very high81 Ų8146.1 Ų46.157%0.56627%0.266SS*.PPolyproline II helixtrans-79.9116.8167.1178.30000109.5K211S209-K211 WeakPolarHBondContact O-CG 3.1Å; S209-K211 PolarHBondContact O-N 2.83Å
210V94.9Very high93.5Very high39 Ų3945 Ų4524%0.23626%0.258CS..PPolyproline II helixtrans-65.3123.8178.2-172.80000110.7V120 L204 M208 N214 F215V120-V210 HydrophobicContact CG2-CG1 3.99Å; L204-V210 HydrophobicContact CD1-CG1 4.42Å; L204-V210 HydrophobicContact CD1-CG2 3.99Å; M208-V210 PolarHBondContact O-N 3.22Å; V210-N214 WeakPolarHBondContact CA-OD1 3.47Å; V210-F215 HydrophobicContact CG1-CE2 3.65Å; V210-F215 HydrophobicContact CG1-CZ 3.66Å
211K95.2Very high94Very high113 Ų11345.2 Ų45.249%0.49126%0.26SS..  trans-135.3168.7-176-68.3171.9-171.4173.90111.1S209 N213 N214 F215S209-K211 WeakPolarHBondContact O-CG 3.1Å; S209-K211 PolarHBondContact O-N 2.83Å; K211-N213 WeakPolarHBondContact CB-OD1 3.19Å; K211-N213 PolarHBondContact O-N 3.41Å; K211-N214 PolarHBondContact N-OD1 3.2Å; K211-N214 PolarHBondContact O-N 2.79Å; K211-N214 VanDerWaalsContact O-N 3.1Å; K211-N214 PolarHBondContact O-OD1 2.99Å; K211-F215 WeakPolarHBondContact O-CD2 3.46Å; K211-F215 WeakPolarHBondContact O-CE2 3.5Å
212W97Very high94.9Very high64 Ų6448.5 Ų48.524%0.24226%0.261CS..G310 helixtrans-57.1-32.3-178.558.8-95.2000113.6V120 H121 N214 F215 I362V120-W212 WeakPolarHBondContact O-CA 3.44Å; V120-W212 WeakPolarHBondContact O-CB 3.4Å; V120-W212 PolarHBondContact O-N 3.47Å; H121-W212 PolarHBondContact ND1-O 3.13Å; W212-N214 VanDerWaalsContact C-N 3.29Å; W212-N214 PolarHBondContact O-N 3.2Å; W212-F215 PolarHBondContact O-N 3.43Å; W212-I362 HydrophobicContact CH2-CG2 4.46Å; W212-I362 HydrophobicContact CZ2-CG1 4.32Å; W212-I362 HydrophobicContact CZ2-CG2 3.93Å
213N97.9Very high95.3Very high10 Ų1045.8 Ų45.85%0.05324%0.244CC..G310 helixtrans-84.75.4-17963.7-17.3000114K211 C257 L258 S317K211-N213 WeakPolarHBondContact CB-OD1 3.19Å; K211-N213 PolarHBondContact O-N 3.41Å; N213-C257 HydrophobicContact CB-CB 4.21Å; N213-C257 VanDerWaalsContact ND2-CB 3.31Å; N213-C257 WeakPolarHBondContact ND2-CB 3.38Å; N213-C257 CarbonylContact O-C 3.39Å; N213-C257 WeakPolarHBondContact O-CA 3.33Å; N213-L258 PolarHBondContact O-N 3.49Å; N213-S317 PolarHBondContact ND2-O 3.44Å
214N98.1Very high95.6Very high2 Ų241.2 Ų41.21%0.01121%0.212CC..G310 helixtrans-82-6.7167.3-58.6131.7000112.8V210 K211 W212 V226 C227 S256V210-N214 WeakPolarHBondContact CA-OD1 3.47Å; K211-N214 PolarHBondContact N-OD1 3.2Å; K211-N214 PolarHBondContact O-N 2.79Å; K211-N214 VanDerWaalsContact O-N 3.1Å; K211-N214 PolarHBondContact O-OD1 2.99Å; W212-N214 VanDerWaalsContact C-N 3.29Å; W212-N214 PolarHBondContact O-N 3.2Å; N214-V226 WeakPolarHBondContact O-CA 3.47Å; N214-C227 PolarHBondContact O-N 2.8Å; N214-S256 PolarHBondContact ND2-O 3.48Å
215F98.4Very high95.8Very high3 Ų340.5 Ų40.51%0.01321%0.208CC..EExtended strand (participates in β ladder)trans-130.2138-175.1-46.2-81.7000110.1V120 H121 V138 L142 L200 V210 K211 W212 F225 V226V120-F215 HydrophobicContact CG2-CE2 3.81Å; V120-F215 HydrophobicContact CG2-CZ 4.46Å; H121-F215 HydrophobicContact CB-CB 4.16Å; H121-F215 HydrophobicContact CB-CD2 3.69Å; H121-F215 HydrophobicContact CB-CE2 4.5Å; H121-F215 HydrophobicContact CB-CG 4.2Å; H121-F215 PolarHBondContact CE1-O 3.07Å; H121-F215 PolarHBondContact ND1-O 3.15Å; V138-F215 HydrophobicContact CB-CD2 4.49Å; V138-F215 HydrophobicContact CB-CG 4.46Å; V138-F215 HydrophobicContact CG1-CD1 4.08Å; V138-F215 HydrophobicContact CG1-CD2 4.47Å; V138-F215 HydrophobicContact CG1-CE1 3.76Å; V138-F215 HydrophobicContact CG1-CE2 4.15Å; V138-F215 HydrophobicContact CG1-CG 4.43Å; V138-F215 HydrophobicContact CG1-CZ 3.79Å; V138-F215 HydrophobicContact CG2-CD1 4.24Å; V138-F215 HydrophobicContact CG2-CG 4.21Å; L142-F215 HydrophobicContact CD2-CZ 4.21Å; L200-F215 HydrophobicContact CD1-CD1 3.86Å; L200-F215 HydrophobicContact CD1-CE1 3.44Å; L200-F215 VanDerWaalsContact CD1-CE1 3.44Å; L200-F215 HydrophobicContact CD1-CZ 4.44Å; V210-F215 HydrophobicContact CG1-CE2 3.65Å; V210-F215 HydrophobicContact CG1-CZ 3.66Å; K211-F215 WeakPolarHBondContact O-CD2 3.46Å; K211-F215 WeakPolarHBondContact O-CE2 3.5Å; W212-F215 PolarHBondContact O-N 3.43Å; F215-F225 WeakPolarHBondContact CA-O 3.22Å; F215-V226 HydrophobicContact CD1-CB 4.44Å; F215-V226 HydrophobicContact CD1-CG1 3.99Å; F215-V226 HydrophobicContact CD1-CG2 4.06Å; F215-V226 HydrophobicContact CE1-CG1 3.75Å; F215-V226 HydrophobicContact CE1-CG2 4.45Å
216V98.1Very high95.9Very high15 Ų1539.5 Ų39.59%0.09120%0.203CC..EExtended strand (participates in β ladder)trans-136.8135.5173.4164.50000107.9M224 F225 L258 R260 L271V216-M224 CarbonylContact O-C 3.54Å; V216-M224 WeakPolarHBondContact O-CA 3.38Å; V216-F225 HydrophobicContact CB-CB 4.26Å; V216-F225 HydrophobicContact CB-CD2 4.4Å; V216-F225 HydrophobicContact CG1-CD2 4.11Å; V216-F225 PolarHBondContact N-O 3.21Å; V216-F225 PolarHBondContact O-N 2.93Å; V216-L258 HydrophobicContact CG2-CB 3.65Å; V216-R260 HydrophobicContact CG1-CB 3.58Å; V216-R260 HydrophobicContact CG1-CG 4.38Å; V216-L271 HydrophobicContact CB-CD1 4.34Å; V216-L271 HydrophobicContact CG1-CD1 3.91Å; V216-L271 HydrophobicContact CG2-CD1 4.49Å
217T97.3Very high96.1Very high5 Ų534.2 Ų34.23%0.03117%0.168CC..EExtended strand (participates in β ladder)trans-110.4151.3172.966.90000111.3S123 N125 V136 Y223 M224 R260S123-T217 WeakPolarHBondContact CB-OG1 3.46Å; S123-T217 PolarHBondContact OG-OG1 2.88Å; N125-T217 PolarHBondContact ND2-OG1 3.22Å; N125-T217 VanDerWaalsContact ND2-OG1 3.1Å; V136-T217 HydrophobicContact CB-CG2 4.01Å; V136-T217 HydrophobicContact CG1-CG2 3.91Å; V136-T217 HydrophobicContact CG2-CG2 4.14Å; T217-Y223 WeakPolarHBondContact CA-O 3.34Å; T217-M224 HydrophobicContact CG2-CB 4.46Å; T217-M224 HydrophobicContact CG2-CE 3.9Å; T217-M224 HydrophobicContact CG2-CG 4.25Å; T217-R260 PolarHBondContact O-NE 3.09Å; T217-R260 PolarHBondContact O-NH2 2.9Å
218T96.3Very high96.3Very high6 Ų626.7 Ų26.74%0.03713%0.134CC..  trans-69153.6167.555.70000110.2N125 D220 S221 K222 Y223 F225 W285N125-T218 PolarHBondContact ND2-O 3.46Å; T218-D220 VanDerWaalsContact CB-OD1 3.31Å; T218-D220 WeakPolarHBondContact CB-OD1 3.4Å; T218-D220 PolarHBondContact O-N 2.87Å; T218-D220 VanDerWaalsContact O-N 3.09Å; T218-D220 PolarHBondContact OG1-OD1 3.16Å; T218-S221 PolarHBondContact O-N 2.88Å; T218-K222 PolarHBondContact OG1-N 3.37Å; T218-Y223 HydrophobicContact CG2-CD2 4.23Å; T218-Y223 PolarHBondContact N-O 2.74Å; T218-Y223 PolarHBondContact OG1-N 2.88Å; T218-Y223 VanDerWaalsContact OG1-N 3.13Å; T218-Y223 PolarHBondContact OG1-O 2.98Å; T218-F225 HydrophobicContact CG2-CE2 4.41Å; T218-W285 HydrophobicContact CG2-CH2 4.14Å; T218-W285 HydrophobicContact CG2-CZ2 3.58Å
219A94.1Very high96.6Very high3 Ų325.8 Ų25.83%0.02513%0.129CC..THydrogen-bonded Turntrans-61.4-20.9-176.500000113.8N125 Y127N125-A219 WeakPolarHBondContact CB-O 3.38Å; Y127-A219 HydrophobicContact CE2-CB 4.19Å
220D94.1Very high96.8Very high41 Ų4125.3 Ų25.322%0.21912%0.124CC..THydrogen-bonded Turntrans-94.82175.569.6-9.2000114L130 T218 K222L130-D220 HydrophobicContact CD2-CB 4.03Å; T218-D220 VanDerWaalsContact CB-OD1 3.31Å; T218-D220 WeakPolarHBondContact CB-OD1 3.4Å; T218-D220 PolarHBondContact O-N 2.87Å; T218-D220 VanDerWaalsContact O-N 3.09Å; T218-D220 PolarHBondContact OG1-OD1 3.16Å; D220-K222 HydrophobicContact CB-CG 4.41Å; D220-K222 PolarHBondContact O-N 3.33Å; D220-K222 VanDerWaalsContact O-N 3.16Å; D220-K222 PolarHBondContact OD1-N 3.18Å; D220-K222 VanDerWaalsContact OD1-N 3.13Å; D220-K222 WeakPolarHBondContact OD2-CD 3.33Å; D220-K222 WeakPolarHBondContact OD2-CE 3.45Å; D220-K222 WeakPolarHBondContact OD2-CG 3.3Å; D220-K222 IonicContact OD2-NZ 3.91Å
221S95.7Very high96.9Very high5 Ų526.1 Ų26.14%0.03513%0.127CC..SBendtrans60.810.7-177.4-44.80000116N125 T218 T239N125-S221 WeakPolarHBondContact CB-OG 3.29Å; N125-S221 PolarHBondContact ND2-OG 3.39Å; T218-S221 PolarHBondContact O-N 2.88Å; S221-T239 WeakPolarHBondContact O-CB 3.33Å; S221-T239 VanDerWaalsContact O-CG2 3.24Å; S221-T239 WeakPolarHBondContact O-CG2 3.46Å; S221-T239 PolarHBondContact O-OG1 2.72Å
222K95.4Very high97Very high116 Ų11624 Ų2450%0.50412%0.119SC..SBendtrans-76.3-25.9-178.3-69.2-172.7-167.3161.80113.6T218 D220 T239T218-K222 PolarHBondContact OG1-N 3.37Å; D220-K222 HydrophobicContact CB-CG 4.41Å; D220-K222 PolarHBondContact O-N 3.33Å; D220-K222 VanDerWaalsContact O-N 3.16Å; D220-K222 PolarHBondContact OD1-N 3.18Å; D220-K222 VanDerWaalsContact OD1-N 3.13Å; D220-K222 WeakPolarHBondContact OD2-CD 3.33Å; D220-K222 WeakPolarHBondContact OD2-CE 3.45Å; D220-K222 WeakPolarHBondContact OD2-CG 3.3Å; D220-K222 IonicContact OD2-NZ 3.91Å; K222-T239 VanDerWaalsContact C-OG1 3.24Å; K222-T239 WeakPolarHBondContact CA-OG1 3.33Å; K222-T239 PolarHBondContact O-N 3.14Å; K222-T239 PolarHBondContact O-OG1 3.13Å
223Y96.7Very high97Very high34 Ų3421 Ų2113%0.13311%0.107CC..EExtended strand (participates in β ladder)trans-131.8149.2-178.9-53.5-83.6000112T217 T218 L236 L237 E238 R245 W285T217-Y223 WeakPolarHBondContact CA-O 3.34Å; T218-Y223 HydrophobicContact CG2-CD2 4.23Å; T218-Y223 PolarHBondContact N-O 2.74Å; T218-Y223 PolarHBondContact OG1-N 2.88Å; T218-Y223 VanDerWaalsContact OG1-N 3.13Å; T218-Y223 PolarHBondContact OG1-O 2.98Å; Y223-L236 HydrophobicContact CD1-CD1 4.23Å; Y223-L236 HydrophobicContact CG-CD1 4.21Å; Y223-L237 VanDerWaalsContact CA-O 3.25Å; Y223-L237 WeakPolarHBondContact CA-O 3.32Å; Y223-E238 HydrophobicContact CD1-CG 4.01Å; Y223-E238 HydrophobicContact CE1-CG 3.69Å; Y223-R245 VanDerWaalsContact CE1-CD 3.46Å; Y223-W285 HydrophobicContact CD1-CH2 4.42Å; Y223-W285 AromaticContact CD2-CH2 3.62Å; Y223-W285 HydrophobicContact CD2-CH2 3.62Å; Y223-W285 AromaticContact CD2-CZ2 3.65Å; Y223-W285 HydrophobicContact CD2-CZ2 3.65Å; Y223-W285 HydrophobicContact CE2-CH2 4.12Å; Y223-W285 HydrophobicContact CE2-CZ2 4.09Å; Y223-W285 AromaticContact CG-CH2 3.78Å; Y223-W285 HydrophobicContact CG-CH2 3.78Å; Y223-W285 HydrophobicContact CG-CZ2 4.25Å
224M97.4Very high97Very high1 Ų120.5 Ų20.51%0.00511%0.105CC..EExtended strand (participates in β ladder)trans-130.2132.3175.8-177.1-178.4-66.600109.6V136 V138 F144 L200 V216 T217 V226 L237 T239V136-M224 HydrophobicContact CG1-CE 3.27Å; V138-M224 HydrophobicContact CG2-CE 3.67Å; V138-M224 HydrophobicContact CG2-SD 3.86Å; F144-M224 HydrophobicContact CB-CE 4.27Å; F144-M224 HydrophobicContact CD2-CE 4.16Å; F144-M224 HydrophobicContact CG-CE 4.29Å; L200-M224 HydrophobicContact CD1-SD 4.21Å; L200-M224 HydrophobicContact CD2-SD 3.68Å; V216-M224 CarbonylContact O-C 3.54Å; V216-M224 WeakPolarHBondContact O-CA 3.38Å; T217-M224 HydrophobicContact CG2-CB 4.46Å; T217-M224 HydrophobicContact CG2-CE 3.9Å; T217-M224 HydrophobicContact CG2-CG 4.25Å; M224-V226 HydrophobicContact CG-CG2 4.14Å; M224-V226 HydrophobicContact SD-CG2 4.2Å; M224-L237 PolarHBondContact N-O 3.21Å; M224-L237 PolarHBondContact O-N 3.34Å; M224-T239 HydrophobicContact CB-CG2 3.92Å
225F98.3Very high97Very high2 Ų221.8 Ų21.81%0.00911%0.109CC..EExtended strand (participates in β ladder)trans-94.8138.8167.6-60.6-88.9000109.9F215 V216 T218 F234 R235 L236 L258 L271 W285 L292F215-F225 WeakPolarHBondContact CA-O 3.22Å; V216-F225 HydrophobicContact CB-CB 4.26Å; V216-F225 HydrophobicContact CB-CD2 4.4Å; V216-F225 HydrophobicContact CG1-CD2 4.11Å; V216-F225 PolarHBondContact N-O 3.21Å; V216-F225 PolarHBondContact O-N 2.93Å; T218-F225 HydrophobicContact CG2-CE2 4.41Å; F225-F234 HydrophobicContact CD1-CD2 4.22Å; F225-F234 HydrophobicContact CD1-CE2 4.04Å; F225-F234 HydrophobicContact CE1-CE2 4.45Å; F225-R235 CarbonylContact C-O 3.56Å; F225-R235 VanDerWaalsContact CA-O 3.25Å; F225-R235 WeakPolarHBondContact CA-O 3.46Å; F225-L236 HydrophobicContact CD1-CB 4.17Å; F225-L236 HydrophobicContact CD1-CD1 3.96Å; F225-L236 HydrophobicContact CD2-CD1 4.41Å; F225-L236 HydrophobicContact CE1-CB 4.07Å; F225-L236 HydrophobicContact CE1-CD1 3.61Å; F225-L236 HydrophobicContact CE1-CG 4.27Å; F225-L236 HydrophobicContact CE2-CD1 4.08Å; F225-L236 HydrophobicContact CG-CD1 4.36Å; F225-L236 HydrophobicContact CZ-CD1 3.69Å; F225-L258 HydrophobicContact CB-CD1 3.71Å; F225-L271 HydrophobicContact CD1-CD2 3.57Å; F225-L271 HydrophobicContact CD2-CD1 4.05Å; F225-L271 HydrophobicContact CD2-CD2 4.31Å; F225-L271 HydrophobicContact CE1-CD2 3.6Å; F225-L271 HydrophobicContact CE2-CD1 4.29Å; F225-L271 HydrophobicContact CE2-CD2 4.35Å; F225-L271 HydrophobicContact CG-CD1 4.25Å; F225-L271 HydrophobicContact CG-CD2 3.92Å; F225-L271 HydrophobicContact CZ-CD2 3.99Å; F225-W285 HydrophobicContact CE1-CE3 4.46Å; F225-W285 HydrophobicContact CE1-CZ3 4.36Å; F225-W285 HydrophobicContact CE2-CE3 4.27Å; F225-W285 HydrophobicContact CE2-CZ3 4.29Å; F225-W285 HydrophobicContact CZ-CD2 4.3Å; F225-W285 AromaticContact CZ-CE3 3.51Å; F225-W285 HydrophobicContact CZ-CE3 3.51Å; F225-W285 HydrophobicContact CZ-CH2 4.43Å; F225-W285 AromaticContact CZ-CZ3 3.56Å; F225-W285 HydrophobicContact CZ-CZ3 3.56Å; F225-L292 HydrophobicContact CD1-CD1 4.46Å; F225-L292 HydrophobicContact CE1-CD1 3.65Å; F225-L292 HydrophobicContact CE1-CD2 4.35Å; F225-L292 HydrophobicContact CE1-CG 3.87Å; F225-L292 HydrophobicContact CZ-CD1 4.36Å; F225-L292 HydrophobicContact CZ-CD2 4.27Å; F225-L292 HydrophobicContact CZ-CG 4.17Å
226V98.3Very high97Very high0 Ų021.7 Ų21.70%011%0.109CC..EExtended strand (participates in β ladder)trans-133131.8179.2-173.50000108.8L200 L204 N214 F215 M224 Y229 F234 R235 L237L200-V226 HydrophobicContact CD1-CG1 4.45Å; L200-V226 HydrophobicContact CD1-CG2 3.98Å; L200-V226 HydrophobicContact CD2-CG2 3.95Å; L200-V226 HydrophobicContact CG-CG2 4.38Å; L204-V226 HydrophobicContact CD2-CG1 4.25Å; N214-V226 WeakPolarHBondContact O-CA 3.47Å; F215-V226 HydrophobicContact CD1-CB 4.44Å; F215-V226 HydrophobicContact CD1-CG1 3.99Å; F215-V226 HydrophobicContact CD1-CG2 4.06Å; F215-V226 HydrophobicContact CE1-CG1 3.75Å; F215-V226 HydrophobicContact CE1-CG2 4.45Å; M224-V226 HydrophobicContact CG-CG2 4.14Å; M224-V226 HydrophobicContact SD-CG2 4.2Å; V226-Y229 HydrophobicContact CB-CE2 4.19Å; V226-Y229 HydrophobicContact CG1-CE2 4.07Å; V226-F234 CarbonylContact O-C 3.58Å; V226-F234 VanDerWaalsContact O-CA 3.29Å; V226-F234 WeakPolarHBondContact O-CA 3.34Å; V226-F234 WeakPolarHBondContact O-CB 3.23Å; V226-R235 PolarHBondContact N-O 2.9Å; V226-R235 PolarHBondContact O-N 2.91Å; V226-L237 HydrophobicContact CB-CD1 4.16Å; V226-L237 HydrophobicContact CG2-CD1 3.52Å
227C98.1Very high96.9Very high0 Ų021 Ų210%011%0.105CC..EExtended strand (participates in β ladder)trans-121.3174.1174.381.10000112.3N214 F234 V255 L258N214-C227 PolarHBondContact O-N 2.8Å; C227-F234 HydrophobicContact CB-CB 3.71Å; C227-V255 HydrophobicContact CB-CB 3.86Å; C227-V255 HydrophobicContact CB-CG1 3.58Å; C227-V255 PolarHBondContact SG-O 2.83Å; C227-L258 HydrophobicContact CB-CD1 3.76Å; C227-L258 HydrophobicContact CB-CD2 4.15Å; C227-L258 HydrophobicContact CB-CG 3.72Å
228G97.7Very high96.8Very high0 Ų023.5 Ų23.50%012%0.116CC..  trans102.315178.300000114.5D205 M208 V255D205-G228 WeakPolarHBondContact CB-O 3.43Å; D205-G228 PolarHBondContact N-O 3.45Å; M208-G228 VanDerWaalsContact SD-CA 3.54Å; G228-V255 VanDerWaalsContact CA-O 3.28Å; G228-V255 WeakPolarHBondContact CA-O 3.42Å; G228-V255 PolarHBondContact N-O 3.25Å
229Y97.3Very high96.8Very high1 Ų123.2 Ų23.20%0.00412%0.115CC..  trans-74.1144.2178.5-64.9-77.1000111.3L200 D202 L204 V226 D231 H232 R235L200-Y229 PolarHBondContact O-OH 3.05Å; L200-Y229 VanDerWaalsContact O-OH 3.07Å; D202-Y229 HydrophobicContact CB-CD1 4.32Å; D202-Y229 HydrophobicContact CB-CE1 4.13Å; L204-Y229 HydrophobicContact CD2-CD1 3.91Å; L204-Y229 HydrophobicContact CD2-CD2 4.5Å; L204-Y229 HydrophobicContact CD2-CE1 3.77Å; L204-Y229 HydrophobicContact CD2-CE2 4.37Å; L204-Y229 HydrophobicContact CD2-CG 4.29Å; V226-Y229 HydrophobicContact CB-CE2 4.19Å; V226-Y229 HydrophobicContact CG1-CE2 4.07Å; Y229-D231 WeakPolarHBondContact CB-OD1 3.35Å; Y229-D231 PolarHBondContact O-N 3.32Å; Y229-H232 PolarHBondContact O-N 3.12Å; Y229-H232 VanDerWaalsContact O-N 3.12Å; Y229-R235 HydrophobicContact CD2-CG 3.88Å; Y229-R235 HydrophobicContact CE2-CB 3.87Å; Y229-R235 HydrophobicContact CE2-CG 3.5Å
230P97.2Very high96.7Very high71 Ų7128.6 Ų28.646%0.46114%0.143SC..THydrogen-bonded Turntrans-60.8-22.4178-2332000114.4D205 H232D205-P230 HydrophobicContact CB-CG 4.45Å; P230-H232 PolarHBondContact O-CD2 3.04Å; P230-H232 VanDerWaalsContact O-CD2 3.25Å; P230-H232 PolarHBondContact O-N 3.31Å
231D96.7Very high96.5Very high57 Ų5729.1 Ų29.131%0.30515%0.15SC..THydrogen-bonded Turntrans-82.710.9178.373-17.4000113.5Y229 S233 R235 Y249Y229-D231 WeakPolarHBondContact CB-OD1 3.35Å; Y229-D231 PolarHBondContact O-N 3.32Å; D231-S233 VanDerWaalsContact CG-OG 3.27Å; D231-S233 PolarHBondContact O-N 3.26Å; D231-S233 VanDerWaalsContact O-N 3.14Å; D231-S233 VanDerWaalsContact OD1-CB 3.31Å; D231-S233 WeakPolarHBondContact OD1-CB 3.28Å; D231-S233 PolarHBondContact OD1-N 3.13Å; D231-S233 VanDerWaalsContact OD1-N 3.13Å; D231-S233 PolarHBondContact OD1-OG 2.79Å; D231-S233 PolarHBondContact OD2-OG 2.61Å; D231-R235 IonicContact OD2-NH2 3.83Å; D231-Y249 HydrophobicContact CB-CE1 4.45Å; D231-Y249 PolarHBondContact OD2-OH 2.85Å
232H97.8Very high96.4Very high68 Ų6830.1 Ų30.132%0.31516%0.158SC..SBendtrans65.310.3180-44.3160.8000114.3Y229 P230 K252 A253 V254 V255Y229-H232 PolarHBondContact O-N 3.12Å; Y229-H232 VanDerWaalsContact O-N 3.12Å; P230-H232 PolarHBondContact O-CD2 3.04Å; P230-H232 VanDerWaalsContact O-CD2 3.25Å; P230-H232 PolarHBondContact O-N 3.31Å; H232-K252 PolarHBondContact CE1-O 3.49Å; H232-K252 PolarHBondContact ND1-O 2.72Å; H232-A253 WeakPolarHBondContact CB-O 3.38Å; H232-V254 PolarHBondContact CD2-N 3.26Å; H232-V255 WeakPolarHBondContact O-CG2 3.49Å
233S97.1Very high96.3Very high0 Ų033.2 Ų33.20%017%0.167CC..  trans-83.5161.117572.80000112.1D231 L248D231-S233 VanDerWaalsContact CG-OG 3.27Å; D231-S233 PolarHBondContact O-N 3.26Å; D231-S233 VanDerWaalsContact O-N 3.14Å; D231-S233 VanDerWaalsContact OD1-CB 3.31Å; D231-S233 WeakPolarHBondContact OD1-CB 3.28Å; D231-S233 PolarHBondContact OD1-N 3.13Å; D231-S233 VanDerWaalsContact OD1-N 3.13Å; D231-S233 PolarHBondContact OD1-OG 2.79Å; D231-S233 PolarHBondContact OD2-OG 2.61Å; S233-L248 VanDerWaalsContact CA-O 3.22Å; S233-L248 WeakPolarHBondContact CA-O 3.46Å; S233-L248 WeakPolarHBondContact CB-O 3.4Å
234F97.9Very high96.2Very high1 Ų134.6 Ų34.60%0.00418%0.179CC..EExtended strand (participates in β ladder)trans-120.9155.4150.871.2-87.3000108.5F225 V226 C227 L248 V255 L258 L271 W283 L292F225-F234 HydrophobicContact CD1-CD2 4.22Å; F225-F234 HydrophobicContact CD1-CE2 4.04Å; F225-F234 HydrophobicContact CE1-CE2 4.45Å; V226-F234 CarbonylContact O-C 3.58Å; V226-F234 VanDerWaalsContact O-CA 3.29Å; V226-F234 WeakPolarHBondContact O-CA 3.34Å; V226-F234 WeakPolarHBondContact O-CB 3.23Å; C227-F234 HydrophobicContact CB-CB 3.71Å; F234-L248 HydrophobicContact CD1-CB 4.17Å; F234-L248 HydrophobicContact CD2-CB 4.43Å; F234-L248 HydrophobicContact CE1-CB 3.76Å; F234-L248 HydrophobicContact CE1-CD1 4.45Å; F234-L248 HydrophobicContact CE2-CB 4.04Å; F234-L248 HydrophobicContact CE2-CD1 4.15Å; F234-L248 HydrophobicContact CE2-CG 4.15Å; F234-L248 HydrophobicContact CZ-CB 3.7Å; F234-L248 HydrophobicContact CZ-CD1 3.72Å; F234-L248 HydrophobicContact CZ-CG 4.03Å; F234-L248 PolarHBondContact N-O 2.78Å; F234-L248 VanDerWaalsContact N-O 3.16Å; F234-L248 PolarHBondContact O-N 2.94Å; F234-V255 HydrophobicContact CB-CG1 4.47Å; F234-V255 HydrophobicContact CD1-CG2 4.45Å; F234-L258 HydrophobicContact CB-CD2 4.37Å; F234-L258 HydrophobicContact CD2-CD2 4.18Å; F234-L258 HydrophobicContact CG-CD2 4.13Å; F234-L271 HydrophobicContact CD2-CD2 4.4Å; F234-L271 HydrophobicContact CE2-CD2 3.58Å; F234-L271 HydrophobicContact CZ-CD2 4.07Å; F234-W283 HydrophobicContact CE1-CD2 4.38Å; F234-W283 AromaticContact CE1-CE2 3.57Å; F234-W283 HydrophobicContact CE1-CH2 4.38Å; F234-W283 AromaticContact CE1-CZ2 3.58Å; F234-W283 HydrophobicContact CE1-CZ2 3.58Å; F234-W283 AromaticContact CE1-NE1 3.61Å; F234-W283 AromaticContact CZ-CD1 3.98Å; F234-W283 AromaticContact CZ-CD2 4Å; F234-W283 HydrophobicContact CZ-CD2 4Å; F234-W283 AromaticContact CZ-CE2 3.64Å; F234-W283 HydrophobicContact CZ-CG 4.22Å; F234-W283 HydrophobicContact CZ-CZ2 4.04Å; F234-W283 AromaticContact CZ-NE1 3.62Å; F234-L292 HydrophobicContact CE2-CD1 3.7Å; F234-L292 HydrophobicContact CZ-CD1 3.84Å
235R97.4Very high96.1Very high28 Ų2839 Ų3911%0.10620%0.195CC..EExtended strand (participates in β ladder)trans-125.6144.3-168-59.6-175.7-172.2-178.71.7111.2D202 F225 V226 Y229 D231 L237 V244 Q246 V247D202-R235 IonicContact OD2-CZ 3.4Å; D202-R235 VanDerWaalsContact OD2-CZ 3.27Å; D202-R235 IonicContact OD2-NH1 3.14Å; D202-R235 PolarHBondContact OD2-NH1 3.37Å; D202-R235 IonicContact OD2-NH2 3.46Å; D202-R235 PolarHBondContact OD2-NH2 2.88Å; F225-R235 CarbonylContact C-O 3.56Å; F225-R235 VanDerWaalsContact CA-O 3.25Å; F225-R235 WeakPolarHBondContact CA-O 3.46Å; V226-R235 PolarHBondContact N-O 2.9Å; V226-R235 PolarHBondContact O-N 2.91Å; Y229-R235 HydrophobicContact CD2-CG 3.88Å; Y229-R235 HydrophobicContact CE2-CB 3.87Å; Y229-R235 HydrophobicContact CE2-CG 3.5Å; D231-R235 IonicContact OD2-NH2 3.83Å; R235-L237 HydrophobicContact CB-CD1 4.25Å; R235-V244 HydrophobicContact CB-CG1 4.41Å; R235-Q246 WeakPolarHBondContact CA-O 3.31Å; R235-V247 HydrophobicContact CG-CG1 4.17Å; R235-V247 HydrophobicContact CG-CG2 4.21Å
236L97.6Very high96Very high1 Ų140.5 Ų40.51%0.00520%0.202CC..EExtended strand (participates in β ladder)trans-101.5125.4171.117464.4000108.5Y223 F225 R245 Q246 W285 L291Y223-L236 HydrophobicContact CD1-CD1 4.23Å; Y223-L236 HydrophobicContact CG-CD1 4.21Å; F225-L236 HydrophobicContact CD1-CB 4.17Å; F225-L236 HydrophobicContact CD1-CD1 3.96Å; F225-L236 HydrophobicContact CD2-CD1 4.41Å; F225-L236 HydrophobicContact CE1-CB 4.07Å; F225-L236 HydrophobicContact CE1-CD1 3.61Å; F225-L236 HydrophobicContact CE1-CG 4.27Å; F225-L236 HydrophobicContact CE2-CD1 4.08Å; F225-L236 HydrophobicContact CG-CD1 4.36Å; F225-L236 HydrophobicContact CZ-CD1 3.69Å; L236-R245 HydrophobicContact CD2-CB 4.27Å; L236-R245 HydrophobicContact CD2-CG 4.26Å; L236-R245 HydrophobicContact CG-CB 4.21Å; L236-R245 PolarHBondContact O-N 2.91Å; L236-Q246 HydrophobicContact CB-CB 4.08Å; L236-Q246 HydrophobicContact CD2-CB 4.36Å; L236-Q246 HydrophobicContact CD2-CG 4.26Å; L236-Q246 PolarHBondContact N-O 3.25Å; L236-Q246 PolarHBondContact O-N 2.83Å; L236-W285 HydrophobicContact CD1-CH2 4.1Å; L236-W285 HydrophobicContact CD1-CZ3 3.9Å; L236-W285 HydrophobicContact CD2-CH2 4.2Å; L236-W285 HydrophobicContact CD2-CZ3 3.69Å; L236-W285 HydrophobicContact CG-CZ3 4.46Å; L236-L291 HydrophobicContact CD2-CB 4.4Å
237L96.9Very high95.9Very high1 Ų143.2 Ų43.21%0.00522%0.219CC..EExtended strand (participates in β ladder)trans-118.6144.7177.9-58.891.7000110.8L200 Y223 M224 V226 R235 R243 V244L200-L237 HydrophobicContact CD2-CD2 4.19Å; Y223-L237 VanDerWaalsContact CA-O 3.25Å; Y223-L237 WeakPolarHBondContact CA-O 3.32Å; M224-L237 PolarHBondContact N-O 3.21Å; M224-L237 PolarHBondContact O-N 3.34Å; V226-L237 HydrophobicContact CB-CD1 4.16Å; V226-L237 HydrophobicContact CG2-CD1 3.52Å; R235-L237 HydrophobicContact CB-CD1 4.25Å; L237-R243 VanDerWaalsContact CA-O 3.3Å; L237-R243 WeakPolarHBondContact CA-O 3.21Å; L237-V244 HydrophobicContact CD2-CG2 4.24Å; L237-V244 HydrophobicContact CG-CG2 4.31Å
238E95.8Very high95.8Very high57 Ų5743.6 Ų43.627%0.26622%0.221SC..EExtended strand (participates in β ladder)trans-76.3123.8163.5-75.2172.7-168.400109.3Y223 D240 S241 A242 R243 R245Y223-E238 HydrophobicContact CD1-CG 4.01Å; Y223-E238 HydrophobicContact CE1-CG 3.69Å; E238-D240 PolarHBondContact O-N 3.2Å; E238-S241 WeakPolarHBondContact CB-OG 3.45Å; E238-S241 PolarHBondContact OE2-OG 3.33Å; E238-S241 VanDerWaalsContact OE2-OG 3.07Å; E238-A242 WeakPolarHBondContact O-CA 3.42Å; E238-A242 PolarHBondContact O-N 3.2Å; E238-R243 PolarHBondContact N-O 3.13Å; E238-R245 HydrophobicContact CG-CB 4.49Å; E238-R245 IonicContact OE1-CZ 3.48Å; E238-R245 IonicContact OE1-NH1 3.65Å; E238-R245 PolarHBondContact OE1-NH1 2.87Å
239T94.6Very high95.7Very high1 Ų150 Ų501%0.00625%0.246CC..THydrogen-bonded Turntrans-72.1-31.2-173.455.30000112.9F144 L146 R198 S221 K222 M224F144-T239 WeakPolarHBondContact CE2-O 3.4Å; L146-T239 HydrophobicContact CD2-CG2 4.48Å; R198-T239 VanDerWaalsContact CD-O 3.26Å; R198-T239 WeakPolarHBondContact CD-O 3.49Å; R198-T239 PolarHBondContact NE-O 2.81Å; R198-T239 VanDerWaalsContact NE-O 3.14Å; S221-T239 WeakPolarHBondContact O-CB 3.33Å; S221-T239 VanDerWaalsContact O-CG2 3.24Å; S221-T239 WeakPolarHBondContact O-CG2 3.46Å; S221-T239 PolarHBondContact O-OG1 2.72Å; K222-T239 VanDerWaalsContact C-OG1 3.24Å; K222-T239 WeakPolarHBondContact CA-OG1 3.33Å; K222-T239 PolarHBondContact O-N 3.14Å; K222-T239 PolarHBondContact O-OG1 3.13Å; M224-T239 HydrophobicContact CB-CG2 3.92Å
240D92.2Very high95.6Very high115 Ų11552.2 Ų52.262%0.61527%0.269SS*.THydrogen-bonded Turntrans-68.4-45179.7-78.4-33.9000112.2R198 E238R198-D240 PolarHBondContact NE-O 2.89Å; R198-D240 PolarHBondContact NH2-O 2.91Å; R198-D240 IonicContact NH2-OD1 2.84Å; E238-D240 PolarHBondContact O-N 3.2Å
241S91.6Very high95.7Very high53 Ų5349.6 Ų49.637%0.37125%0.251SS..THydrogen-bonded Turntrans-98.5-12.9-172.869.50000114E238 R243E238-S241 WeakPolarHBondContact CB-OG 3.45Å; E238-S241 PolarHBondContact OE2-OG 3.33Å; E238-S241 VanDerWaalsContact OE2-OG 3.07Å; S241-R243 PolarHBondContact O-N 3.38Å; S241-R243 VanDerWaalsContact O-N 3.16Å; S241-R243 WeakPolarHBondContact OG-CB 3.47Å; S241-R243 PolarHBondContact OG-N 2.74Å
242A92.5Very high95.7Very high25 Ų2555.5 Ų55.521%0.20727%0.274CS..  trans55.518.3-16900000114.2F144 R198 E238F144-A242 HydrophobicContact CE1-CB 4Å; F144-A242 HydrophobicContact CZ-CB 3.93Å; R198-A242 HydrophobicContact CB-CB 4.14Å; R198-A242 HydrophobicContact CG-CB 4.35Å; E238-A242 WeakPolarHBondContact O-CA 3.42Å; E238-A242 PolarHBondContact O-N 3.2Å
243R93.5Very high95.8Very high181 Ų18153.3 Ų53.368%0.68327%0.267SS*.  trans-80.1138.2178.9-68.5-178.4177.1-172.8-0.9110.6L237 E238 S241 R245L237-R243 VanDerWaalsContact CA-O 3.3Å; L237-R243 WeakPolarHBondContact CA-O 3.21Å; E238-R243 PolarHBondContact N-O 3.13Å; S241-R243 PolarHBondContact O-N 3.38Å; S241-R243 VanDerWaalsContact O-N 3.16Å; S241-R243 WeakPolarHBondContact OG-CB 3.47Å; S241-R243 PolarHBondContact OG-N 2.74Å; R243-R245 PolarHBondContact O-N 3.2Å
244V95.2Very high95.8Very high64 Ų6453.7 Ų53.739%0.38827%0.27SS..EExtended strand (participates in β ladder)trans-71.1118.5170.8-179.20000108.5R235 L237 V247R235-V244 HydrophobicContact CB-CG1 4.41Å; L237-V244 HydrophobicContact CD2-CG2 4.24Å; L237-V244 HydrophobicContact CG-CG2 4.31Å; V244-V247 HydrophobicContact CG1-CG2 3.64Å
245R94.9Very high95.9Very high93 Ų9353.7 Ų53.735%0.35127%0.27SS..EExtended strand (participates in β ladder)trans-93.7-38-179.8-175.8173.3179.698.7-1.8112.2Y223 L236 E238 R243 Q289 G290Y223-R245 VanDerWaalsContact CE1-CD 3.46Å; L236-R245 HydrophobicContact CD2-CB 4.27Å; L236-R245 HydrophobicContact CD2-CG 4.26Å; L236-R245 HydrophobicContact CG-CB 4.21Å; L236-R245 PolarHBondContact O-N 2.91Å; E238-R245 HydrophobicContact CG-CB 4.49Å; E238-R245 IonicContact OE1-CZ 3.48Å; E238-R245 IonicContact OE1-NH1 3.65Å; E238-R245 PolarHBondContact OE1-NH1 2.87Å; R243-R245 PolarHBondContact O-N 3.2Å; R245-Q289 PolarHBondContact NH2-O 3.24Å; R245-G290 WeakPolarHBondContact CD-O 3.44Å; R245-G290 PolarHBondContact NE-O 2.84Å
246Q95.4Very high95.9Very high33 Ų3352.9 Ų52.915%0.15427%0.268CS..EExtended strand (participates in β ladder)trans-142.5146.3172.6-67-178.5-60.100110.5R235 L236 L248 L291 L292R235-Q246 WeakPolarHBondContact CA-O 3.31Å; L236-Q246 HydrophobicContact CB-CB 4.08Å; L236-Q246 HydrophobicContact CD2-CB 4.36Å; L236-Q246 HydrophobicContact CD2-CG 4.26Å; L236-Q246 PolarHBondContact N-O 3.25Å; L236-Q246 PolarHBondContact O-N 2.83Å; Q246-L248 HydrophobicContact CB-CD2 3.78Å; Q246-L248 HydrophobicContact CG-CD2 4.5Å; Q246-L291 HydrophobicContact CG-CB 4.49Å; Q246-L292 PolarHBondContact NE2-O 3.38Å
247V96.1Very high96Very high57 Ų5752.8 Ų52.835%0.34527%0.268SS..EExtended strand (participates in β ladder)trans-115.9117.1166.8-176.10000106.7R235 V244 Y249R235-V247 HydrophobicContact CG-CG1 4.17Å; R235-V247 HydrophobicContact CG-CG2 4.21Å; V244-V247 HydrophobicContact CG1-CG2 3.64Å; V247-Y249 HydrophobicContact CB-CE2 4.24Å; V247-Y249 HydrophobicContact CG1-CD2 4.33Å; V247-Y249 HydrophobicContact CG1-CE1 4.47Å; V247-Y249 HydrophobicContact CG1-CE2 3.51Å; V247-Y249 WeakPolarHBondContact CG1-OH 3.32Å
248L96.6Very high96Very high9 Ų953 Ų535%0.04727%0.269CS..EExtended strand (participates in β ladder)trans-106.9125.3-173.3-69.6-136000110.9S233 F234 Q246 W283 L292 V303S233-L248 VanDerWaalsContact CA-O 3.22Å; S233-L248 WeakPolarHBondContact CA-O 3.46Å; S233-L248 WeakPolarHBondContact CB-O 3.4Å; F234-L248 HydrophobicContact CD1-CB 4.17Å; F234-L248 HydrophobicContact CD2-CB 4.43Å; F234-L248 HydrophobicContact CE1-CB 3.76Å; F234-L248 HydrophobicContact CE1-CD1 4.45Å; F234-L248 HydrophobicContact CE2-CB 4.04Å; F234-L248 HydrophobicContact CE2-CD1 4.15Å; F234-L248 HydrophobicContact CE2-CG 4.15Å; F234-L248 HydrophobicContact CZ-CB 3.7Å; F234-L248 HydrophobicContact CZ-CD1 3.72Å; F234-L248 HydrophobicContact CZ-CG 4.03Å; F234-L248 PolarHBondContact N-O 2.78Å; F234-L248 VanDerWaalsContact N-O 3.16Å; F234-L248 PolarHBondContact O-N 2.94Å; Q246-L248 HydrophobicContact CB-CD2 3.78Å; Q246-L248 HydrophobicContact CG-CD2 4.5Å; L248-W283 HydrophobicContact CD1-CD2 4.29Å; L248-W283 HydrophobicContact CD1-CE3 3.75Å; L248-W283 HydrophobicContact CD1-CH2 4.34Å; L248-W283 HydrophobicContact CD1-CZ3 3.77Å; L248-L292 HydrophobicContact CD1-CB 3.9Å; L248-L292 HydrophobicContact CD1-CD1 3.26Å; L248-L292 HydrophobicContact CD1-CG 4.19Å; L248-L292 HydrophobicContact CG-CD1 4.13Å; L248-V303 HydrophobicContact CD1-CB 4.35Å; L248-V303 HydrophobicContact CD1-CG1 4.04Å; L248-V303 HydrophobicContact CD2-CB 4.3Å; L248-V303 HydrophobicContact CD2-CG2 4.38Å
249Y96Very high96.2Very high133 Ų13350.8 Ų50.852%0.52226%0.26SS..  trans-110.4150.5176.2-63-82000109.9D231 V247D231-Y249 HydrophobicContact CB-CE1 4.45Å; D231-Y249 PolarHBondContact OD2-OH 2.85Å; V247-Y249 HydrophobicContact CB-CE2 4.24Å; V247-Y249 HydrophobicContact CG1-CD2 4.33Å; V247-Y249 HydrophobicContact CG1-CE1 4.47Å; V247-Y249 HydrophobicContact CG1-CE2 3.51Å; V247-Y249 WeakPolarHBondContact CG1-OH 3.32Å
250G95.3Very high96.3Very high48 Ų4853.5 Ų53.550%0.49527%0.27SS..  trans170.1-28.317800000113.1
251H98.2Very high96.5Very high16 Ų1648 Ų487%0.07424%0.241CC..  trans-84.1154.4175.1-73.4-76.9000112.7A253 V255 S273 S275 D277 T279 L281H251-A253 WeakPolarHBondContact CB-O 3.15Å; H251-V255 HydrophobicContact CB-CG2 4.11Å; H251-V255 VanDerWaalsContact CD2-CG2 3.47Å; H251-V255 WeakPolarHBondContact CD2-CG2 3.48Å; H251-S273 PolarHBondContact CE1-O 2.9Å; H251-S273 PolarHBondContact NE2-O 2.82Å; H251-S273 PolarHBondContact NE2-OG 2.77Å; H251-S275 VanDerWaalsContact CE1-CB 3.47Å; H251-S275 WeakPolarHBondContact CE1-CB 3.42Å; H251-S275 WeakPolarHBondContact ND1-CB 2.92Å; H251-D277 WeakPolarHBondContact CA-OD2 3.24Å; H251-D277 WeakPolarHBondContact CB-OD2 3.1Å; H251-D277 IonicContact CG-OD2 3.45Å; H251-D277 IonicContact ND1-OD1 3.76Å; H251-D277 PolarHBondContact ND1-OD1 3.22Å; H251-D277 IonicContact ND1-OD2 3.46Å; H251-D277 PolarHBondContact ND1-OD2 3Å; H251-D277 VanDerWaalsContact ND1-OD2 3.14Å; H251-T279 PolarHBondContact CE1-O 3.12Å; H251-T279 PolarHBondContact ND1-OG1 2.87Å; H251-L281 VanDerWaalsContact CE1-CD1 3.43Å; H251-L281 WeakPolarHBondContact CE1-CD1 3.38Å
252K98.2Very high96.5Very high182 Ų18250.7 Ų50.779%0.79125%0.248SC*.SBendtrans-95.9-5.7177.7-65.4-178.2-179.2176.30113.5H232 D277H232-K252 PolarHBondContact CE1-O 3.49Å; H232-K252 PolarHBondContact ND1-O 2.72Å; K252-D277 HydrophobicContact CB-CB 4.15Å; K252-D277 PolarHBondContact N-OD2 2.78Å
253A98.5Very high96.3Very high22 Ų2250.9 Ų50.918%0.18225%0.247CC..SBendtrans-146.2173.7174.300000110.1H232 H251 V255 S275 R276 D277H232-A253 WeakPolarHBondContact CB-O 3.38Å; H251-A253 WeakPolarHBondContact CB-O 3.15Å; A253-V255 PolarHBondContact O-N 3.46Å; A253-S275 VanDerWaalsContact C-OG 3.31Å; A253-S275 PolarHBondContact O-OG 3Å; A253-R276 HydrophobicContact CB-CB 3.7Å; A253-D277 HydrophobicContact CB-CB 3.98Å
254V98.3Very high95.9Very high8 Ų843.9 Ų43.95%0.04823%0.232CC..  trans-51.4128.6-178.9-179.90000111.5D205 M208 H232 S256 S275 R276D205-V254 HydrophobicContact CB-CG1 4.07Å; D205-V254 HydrophobicContact CB-CG2 4.2Å; M208-V254 HydrophobicContact SD-CG1 4.42Å; H232-V254 PolarHBondContact CD2-N 3.26Å; V254-S256 PolarHBondContact O-N 3.37Å; V254-S275 WeakPolarHBondContact O-CA 3.4Å; V254-S275 PolarHBondContact O-OG 3.37Å; V254-S275 VanDerWaalsContact O-OG 3.05Å; V254-R276 PolarHBondContact O-N 3.25Å
255V98.7Very high95.3Very high0 Ų043.2 Ų43.20%023%0.226CC..EExtended strand (participates in β ladder)trans-71.8111.2174.5-174.80000108.9C227 G228 H232 F234 H251 A253 L258 G274C227-V255 HydrophobicContact CB-CB 3.86Å; C227-V255 HydrophobicContact CB-CG1 3.58Å; C227-V255 PolarHBondContact SG-O 2.83Å; G228-V255 VanDerWaalsContact CA-O 3.28Å; G228-V255 WeakPolarHBondContact CA-O 3.42Å; G228-V255 PolarHBondContact N-O 3.25Å; H232-V255 WeakPolarHBondContact O-CG2 3.49Å; F234-V255 HydrophobicContact CB-CG1 4.47Å; F234-V255 HydrophobicContact CD1-CG2 4.45Å; H251-V255 HydrophobicContact CB-CG2 4.11Å; H251-V255 VanDerWaalsContact CD2-CG2 3.47Å; H251-V255 WeakPolarHBondContact CD2-CG2 3.48Å; A253-V255 PolarHBondContact O-N 3.46Å; V255-L258 HydrophobicContact CG1-CD2 4.31Å; V255-G274 CarbonylContact C-O 3.6Å; V255-G274 WeakPolarHBondContact CA-O 3.47Å; V255-G274 VanDerWaalsContact CG1-O 3.28Å; V255-G274 WeakPolarHBondContact CG1-O 3.28Å
256S98.2Very high94.9Very high11 Ų1143.8 Ų43.88%0.07724%0.244CC..EExtended strand (participates in β ladder)trans-88.3-25.2-170.2560000113.7N214 V254 G274 E315 I316N214-S256 PolarHBondContact ND2-O 3.48Å; V254-S256 PolarHBondContact O-N 3.37Å; S256-G274 PolarHBondContact N-O 3.06Å; S256-G274 PolarHBondContact OG-O 2.95Å; S256-G274 VanDerWaalsContact OG-O 3.13Å; S256-E315 WeakPolarHBondContact CB-OE1 3.41Å; S256-I316 WeakPolarHBondContact CB-O 3.45Å; S256-I316 PolarHBondContact OG-O 3Å
257C98.4Very high94.7Very high0 Ų044.9 Ų44.90%026%0.255CS..EExtended strand (participates in β ladder)trans-156.9159.8177.460.90000113.1N213 G274N213-C257 HydrophobicContact CB-CB 4.21Å; N213-C257 VanDerWaalsContact ND2-CB 3.31Å; N213-C257 WeakPolarHBondContact ND2-CB 3.38Å; N213-C257 CarbonylContact O-C 3.39Å; N213-C257 WeakPolarHBondContact O-CA 3.33Å; C257-G274 PolarHBondContact N-O 2.63Å; C257-G274 PolarHBondContact O-N 3.05Å
258L98.8Very high94.6Very high5 Ų545.5 Ų45.53%0.02626%0.256CS..EExtended strand (participates in β ladder)trans-128.1151175.4-65.7172.6000110.2N213 V216 F225 C227 F234 V255 A272N213-L258 PolarHBondContact O-N 3.49Å; V216-L258 HydrophobicContact CG2-CB 3.65Å; F225-L258 HydrophobicContact CB-CD1 3.71Å; C227-L258 HydrophobicContact CB-CD1 3.76Å; C227-L258 HydrophobicContact CB-CD2 4.15Å; C227-L258 HydrophobicContact CB-CG 3.72Å; F234-L258 HydrophobicContact CB-CD2 4.37Å; F234-L258 HydrophobicContact CD2-CD2 4.18Å; F234-L258 HydrophobicContact CG-CD2 4.13Å; V255-L258 HydrophobicContact CG1-CD2 4.31Å; L258-A272 CarbonylContact C-O 3.59Å; L258-A272 WeakPolarHBondContact CA-O 3.47Å
259A98.6Very high94.6Very high10 Ų1045.4 Ų45.48%0.08326%0.256CS..EExtended strand (participates in β ladder)trans-145.6150170.100000110.3L271 A272 I319 V321A259-L271 CarbonylContact O-C 3.52Å; A259-L271 WeakPolarHBondContact O-CA 3.22Å; A259-L271 WeakPolarHBondContact O-CD1 3.05Å; A259-A272 PolarHBondContact N-O 2.92Å; A259-A272 PolarHBondContact O-N 2.83Å; A259-I319 HydrophobicContact CB-CB 3.81Å; A259-I319 HydrophobicContact CB-CG2 3.94Å; A259-I319 VanDerWaalsContact CB-O 3.23Å; A259-I319 WeakPolarHBondContact CB-O 3.47Å; A259-V321 HydrophobicContact CB-CG2 4.32Å
260R97.5Very high94.7Very high58 Ų5840.7 Ų40.722%0.21924%0.238CC..EExtended strand (participates in β ladder)trans-125.7143.5175.9-175-17963.476.1-6.9109.5V216 T217 C263 F270 L271V216-R260 HydrophobicContact CG1-CB 3.58Å; V216-R260 HydrophobicContact CG1-CG 4.38Å; T217-R260 PolarHBondContact O-NE 3.09Å; T217-R260 PolarHBondContact O-NH2 2.9Å; R260-C263 PolarHBondContact NH1-SG 3.31Å; R260-F270 CarbonylContact C-O 3.54Å; R260-F270 WeakPolarHBondContact CA-O 3.3Å; R260-F270 WeakPolarHBondContact CG-O 3.42Å; R260-L271 HydrophobicContact CB-CD1 4.16Å
261S97Very high94.8Very high0 Ų038.4 Ų38.40%022%0.215CC..  trans-69.9148.1171.971.70000111.3C269 F270 V321S261-C269 WeakPolarHBondContact OG-CB 3.31Å; S261-F270 PolarHBondContact N-O 3.09Å; S261-F270 PolarHBondContact OG-N 3.36Å; S261-V321 WeakPolarHBondContact CA-O 3.39Å
262E90.6Very high94.8Very high110 Ų11037.7 Ų37.751%0.51421%0.212SC..  trans-57.3142.6166.8-62.6-162.3160.800110.6
263C87.8Confident94.9Very high29 Ų2929 Ų2920%0.19617%0.174CC..  trans-155.8163179.9720000110.1R260 C269R260-C263 PolarHBondContact NH1-SG 3.31Å; C263-C269 HydrophobicContact CB-CB 3.58Å
264G85.4Confident94.9Very high34 Ų3428 Ų2835%0.35117%0.165SC..  trans-67.2165.2166.500000112.1S266 S267G264-S266 PolarHBondContact O-N 3.04Å; G264-S266 VanDerWaalsContact O-N 3.12Å; G264-S267 PolarHBondContact O-N 3.45Å
265L83.9Confident94.9Very high50 Ų5027.6 Ų27.626%0.26216%0.163SC..THydrogen-bonded Turntrans-54.5-33.7-176.3-84.263.7000113.6Y127 Q129 L130Y127-L265 HydrophobicContact CD1-CD1 3.5Å; Y127-L265 HydrophobicContact CD2-CD1 3.84Å; Y127-L265 HydrophobicContact CD2-CG 4.41Å; Y127-L265 HydrophobicContact CE1-CD1 3.89Å; Y127-L265 HydrophobicContact CE2-CD1 4.23Å; Y127-L265 HydrophobicContact CG-CD1 3.48Å; Y127-L265 VanDerWaalsContact CG-CD1 3.48Å; Y127-L265 HydrophobicContact CG-CG 4.31Å; Q129-L265 HydrophobicContact CB-CD2 3.93Å; L130-L265 HydrophobicContact CD2-CD2 3.56Å; L130-L265 HydrophobicContact CD2-CG 4.06Å; L130-L265 HydrophobicContact CG-CD2 3.71Å; L130-L265 HydrophobicContact CG-CG 4.35Å
266S84.9Confident94.9Very high105 Ų10530.8 Ų30.873%0.73418%0.175SC*.THydrogen-bonded Turntrans-121.718.6-176.163.90000112.6G264G264-S266 PolarHBondContact O-N 3.04Å; G264-S266 VanDerWaalsContact O-N 3.12Å
267S91.3Very high94.9Very high55 Ų5532 Ų3239%0.38518%0.181SC..  trans-95.2144-178.3-58.70000110.2G264G264-S267 PolarHBondContact O-N 3.45Å
268D94.3Very high94.9Very high70 Ų7033.6 Ų33.637%0.37419%0.191SC..  trans-60.2154.3166.4-70.32000109.8H284 W285 N286 A287D268-H284 IonicContact OD2-CE1 3.66Å; D268-H284 PolarHBondContact OD2-CE1 3.05Å; D268-H284 IonicContact OD2-NE2 3.74Å; D268-W285 VanDerWaalsContact CA-O 3.29Å; D268-W285 WeakPolarHBondContact CA-O 3.22Å; D268-W285 VanDerWaalsContact CB-O 3.22Å; D268-W285 WeakPolarHBondContact CB-O 3.12Å; D268-N286 WeakPolarHBondContact OD1-CA 3.44Å; D268-A287 PolarHBondContact OD1-N 3.02Å
269C96.5Very high94.9Very high7 Ų734.7 Ų34.75%0.04720%0.199CC..EExtended strand (participates in β ladder)trans-152.6172.5-176.872.50000111.3S261 C263 W285S261-C269 WeakPolarHBondContact OG-CB 3.31Å; C263-C269 HydrophobicContact CB-CB 3.58Å; C269-W285 PolarHBondContact N-O 3.42Å; C269-W285 WeakPolarHBondContact O-CB 3.47Å; C269-W285 PolarHBondContact O-N 3.19Å; C269-W285 VanDerWaalsContact SG-CD1 3.58Å
270F97.7Very high94.9Very high34 Ų3434.3 Ų34.315%0.14920%0.195CC..EExtended strand (participates in β ladder)trans-96.1140171.4-67-60.4000110.8R260 S261 L282 W283 K306 V321 A323 T342R260-F270 CarbonylContact C-O 3.54Å; R260-F270 WeakPolarHBondContact CA-O 3.3Å; R260-F270 WeakPolarHBondContact CG-O 3.42Å; S261-F270 PolarHBondContact N-O 3.09Å; S261-F270 PolarHBondContact OG-N 3.36Å; F270-L282 HydrophobicContact CB-CD1 3.92Å; F270-L282 HydrophobicContact CB-CG 4.49Å; F270-L282 HydrophobicContact CD1-CD1 4.46Å; F270-L282 HydrophobicContact CD1-CD2 4.12Å; F270-L282 HydrophobicContact CD1-CG 4.14Å; F270-L282 HydrophobicContact CE1-CD2 4.44Å; F270-L282 HydrophobicContact CG-CD1 4.31Å; F270-L282 HydrophobicContact CG-CD2 4.42Å; F270-L282 HydrophobicContact CG-CG 4.45Å; F270-W283 WeakPolarHBondContact CA-O 3.31Å; F270-K306 HydrophobicContact CD1-CD 4.37Å; F270-K306 HydrophobicContact CE1-CD 3.58Å; F270-K306 HydrophobicContact CZ-CD 4.32Å; F270-V321 HydrophobicContact CB-CG1 3.86Å; F270-A323 HydrophobicContact CD2-CB 3.88Å; F270-A323 HydrophobicContact CE2-CB 4.23Å; F270-T342 HydrophobicContact CD2-CG2 4.08Å; F270-T342 HydrophobicContact CE2-CG2 3.92Å
271L98.4Very high94.9Very high1 Ų131.7 Ų31.71%0.00519%0.185CC..EExtended strand (participates in β ladder)trans-111.8138.1163.2-17580.5000107.7V216 F225 F234 A259 R260 L282 W283 L292V216-L271 HydrophobicContact CB-CD1 4.34Å; V216-L271 HydrophobicContact CG1-CD1 3.91Å; V216-L271 HydrophobicContact CG2-CD1 4.49Å; F225-L271 HydrophobicContact CD1-CD2 3.57Å; F225-L271 HydrophobicContact CD2-CD1 4.05Å; F225-L271 HydrophobicContact CD2-CD2 4.31Å; F225-L271 HydrophobicContact CE1-CD2 3.6Å; F225-L271 HydrophobicContact CE2-CD1 4.29Å; F225-L271 HydrophobicContact CE2-CD2 4.35Å; F225-L271 HydrophobicContact CG-CD1 4.25Å; F225-L271 HydrophobicContact CG-CD2 3.92Å; F225-L271 HydrophobicContact CZ-CD2 3.99Å; F234-L271 HydrophobicContact CD2-CD2 4.4Å; F234-L271 HydrophobicContact CE2-CD2 3.58Å; F234-L271 HydrophobicContact CZ-CD2 4.07Å; A259-L271 CarbonylContact O-C 3.52Å; A259-L271 WeakPolarHBondContact O-CA 3.22Å; A259-L271 WeakPolarHBondContact O-CD1 3.05Å; R260-L271 HydrophobicContact CB-CD1 4.16Å; L271-L282 CarbonylContact O-C 3.55Å; L271-W283 HydrophobicContact CB-CB 4.31Å; L271-W283 PolarHBondContact N-O 2.78Å; L271-W283 PolarHBondContact O-N 3.18Å; L271-L292 HydrophobicContact CB-CD2 4.23Å; L271-L292 HydrophobicContact CD2-CD1 3.81Å; L271-L292 HydrophobicContact CD2-CD2 4.37Å
272A98.8Very high95Very high0 Ų031.7 Ų31.70%019%0.185CC..EExtended strand (participates in β ladder)trans-118.2140.4171.400000110L258 A259 V280 L281 L282 I319 V321L258-A272 CarbonylContact C-O 3.59Å; L258-A272 WeakPolarHBondContact CA-O 3.47Å; A259-A272 PolarHBondContact N-O 2.92Å; A259-A272 PolarHBondContact O-N 2.83Å; A272-V280 HydrophobicContact CB-CG1 4.07Å; A272-L281 CarbonylContact C-O 3.54Å; A272-L281 VanDerWaalsContact CA-O 3.27Å; A272-L281 WeakPolarHBondContact CA-O 3.3Å; A272-L282 HydrophobicContact CB-CD1 4.07Å; A272-I319 HydrophobicContact CB-CD1 4.28Å; A272-I319 HydrophobicContact CB-CG2 3.77Å; A272-V321 HydrophobicContact CB-CG2 3.51Å
273S98.8Very high95.4Very high0 Ų026.5 Ų26.50%016%0.161CC..EExtended strand (participates in β ladder)trans-120.5130.6173.660.20000110.1H251 V280 L281 W283H251-S273 PolarHBondContact CE1-O 2.9Å; H251-S273 PolarHBondContact NE2-O 2.82Å; H251-S273 PolarHBondContact NE2-OG 2.77Å; S273-V280 CarbonylContact O-C 3.54Å; S273-V280 VanDerWaalsContact O-CA 3.24Å; S273-V280 WeakPolarHBondContact O-CA 3Å; S273-L281 PolarHBondContact N-O 3.32Å; S273-L281 PolarHBondContact O-N 2.98Å; S273-W283 PolarHBondContact OG-NE1 3.02Å
274G98.7Very high95.7Very high0 Ų028 Ų280%017%0.165CC..EExtended strand (participates in β ladder)trans-111.5147.417600000110.5V255 S256 C257V255-G274 CarbonylContact C-O 3.6Å; V255-G274 WeakPolarHBondContact CA-O 3.47Å; V255-G274 VanDerWaalsContact CG1-O 3.28Å; V255-G274 WeakPolarHBondContact CG1-O 3.28Å; S256-G274 PolarHBondContact N-O 3.06Å; S256-G274 PolarHBondContact OG-O 2.95Å; S256-G274 VanDerWaalsContact OG-O 3.13Å; C257-G274 PolarHBondContact N-O 2.63Å; C257-G274 PolarHBondContact O-N 3.05Å
275S98.6Very high96.3Very high0 Ų027 Ų270%015%0.151CC..EExtended strand (participates in β ladder)trans-135.5165.2-173.6171.70000113.7H251 A253 V254 D277 C278 T279 I316H251-S275 VanDerWaalsContact CE1-CB 3.47Å; H251-S275 WeakPolarHBondContact CE1-CB 3.42Å; H251-S275 WeakPolarHBondContact ND1-CB 2.92Å; A253-S275 VanDerWaalsContact C-OG 3.31Å; A253-S275 PolarHBondContact O-OG 3Å; V254-S275 WeakPolarHBondContact O-CA 3.4Å; V254-S275 PolarHBondContact O-OG 3.37Å; V254-S275 VanDerWaalsContact O-OG 3.05Å; S275-D277 VanDerWaalsContact CB-OD1 3.25Å; S275-D277 WeakPolarHBondContact CB-OD1 3.25Å; S275-D277 PolarHBondContact O-N 3.24Å; S275-D277 VanDerWaalsContact OG-CG 3.31Å; S275-D277 PolarHBondContact OG-N 3.03Å; S275-D277 VanDerWaalsContact OG-N 3.13Å; S275-D277 PolarHBondContact OG-OD1 2.62Å; S275-C278 PolarHBondContact O-N 3.1Å; S275-T279 PolarHBondContact N-O 3.1Å; S275-I316 PolarHBondContact O-N 2.9Å; S275-I316 VanDerWaalsContact O-N 3.08Å
276R98.4Very high96.8Very high68 Ų6826.1 Ų26.126%0.25715%0.146SC..THydrogen-bonded Turntrans-59.2-16.2164.7-74.5-178.7-173.4165.41.6113.9D205 H207 A253 V254 C278 E315D205-R276 IonicContact OD1-CZ 2.71Å; D205-R276 IonicContact OD1-NH1 2.9Å; D205-R276 PolarHBondContact OD1-NH1 3.44Å; D205-R276 IonicContact OD1-NH2 3.47Å; D205-R276 PolarHBondContact OD1-NH2 3.04Å; D205-R276 IonicContact OD2-NH1 3.85Å; H207-R276 PolarHBondContact O-NH2 3.21Å; A253-R276 HydrophobicContact CB-CB 3.7Å; V254-R276 PolarHBondContact O-N 3.25Å; R276-C278 PolarHBondContact O-N 2.85Å; R276-E315 HydrophobicContact CB-CG 4.4Å; R276-E315 HydrophobicContact CG-CB 4.3Å; R276-E315 HydrophobicContact CG-CG 3.71Å; R276-E315 WeakPolarHBondContact CG-OE1 3.43Å; R276-E315 IonicContact NE-OE1 3.76Å; R276-E315 PolarHBondContact NE-OE1 3.37Å; R276-E315 IonicContact NE-OE2 2.97Å
277D98.4Very high97.2Very high36 Ų3622.5 Ų22.519%0.19312%0.123CC..THydrogen-bonded Turntrans-807.8174.868.815.5000114.1H251 K252 A253 S275 T279H251-D277 WeakPolarHBondContact CA-OD2 3.24Å; H251-D277 WeakPolarHBondContact CB-OD2 3.1Å; H251-D277 IonicContact CG-OD2 3.45Å; H251-D277 IonicContact ND1-OD1 3.76Å; H251-D277 PolarHBondContact ND1-OD1 3.22Å; H251-D277 IonicContact ND1-OD2 3.46Å; H251-D277 PolarHBondContact ND1-OD2 3Å; H251-D277 VanDerWaalsContact ND1-OD2 3.14Å; K252-D277 HydrophobicContact CB-CB 4.15Å; K252-D277 PolarHBondContact N-OD2 2.78Å; A253-D277 HydrophobicContact CB-CB 3.98Å; S275-D277 VanDerWaalsContact CB-OD1 3.25Å; S275-D277 WeakPolarHBondContact CB-OD1 3.25Å; S275-D277 PolarHBondContact O-N 3.24Å; S275-D277 VanDerWaalsContact OG-CG 3.31Å; S275-D277 PolarHBondContact OG-N 3.03Å; S275-D277 VanDerWaalsContact OG-N 3.13Å; S275-D277 PolarHBondContact OG-OD1 2.62Å; D277-T279 VanDerWaalsContact CG-OG1 3.28Å; D277-T279 PolarHBondContact O-N 3.44Å; D277-T279 WeakPolarHBondContact OD1-CB 3.45Å; D277-T279 PolarHBondContact OD1-N 3.25Å; D277-T279 PolarHBondContact OD1-OG1 2.84Å; D277-T279 PolarHBondContact OD2-OG1 2.93Å
278C98.2Very high97.2Very high33 Ų3329.5 Ų29.522%0.22315%0.146CC..SBendtrans6812.4179.5-46.50000114.9S275 R276 H312 G314S275-C278 PolarHBondContact O-N 3.1Å; R276-C278 PolarHBondContact O-N 2.85Å; C278-H312 HydrophobicContact CB-CB 4.42Å; C278-H312 WeakPolarHBondContact CB-O 3.23Å; C278-G314 VanDerWaalsContact SG-CA 3.55Å; C278-G314 PolarHBondContact SG-N 3.42Å; C278-G314 PolarHBondContact SG-O 3.16Å
279T98.5Very high97.2Very high29 Ų2931 Ų3118%0.17815%0.151CC..  trans-109.1154.9179.170.60000112.4H251 S275 D277 L281 I310 I316H251-T279 PolarHBondContact CE1-O 3.12Å; H251-T279 PolarHBondContact ND1-OG1 2.87Å; S275-T279 PolarHBondContact N-O 3.1Å; D277-T279 VanDerWaalsContact CG-OG1 3.28Å; D277-T279 PolarHBondContact O-N 3.44Å; D277-T279 WeakPolarHBondContact OD1-CB 3.45Å; D277-T279 PolarHBondContact OD1-N 3.25Å; D277-T279 PolarHBondContact OD1-OG1 2.84Å; D277-T279 PolarHBondContact OD2-OG1 2.93Å; T279-L281 WeakPolarHBondContact OG1-CD1 3.36Å; T279-I310 HydrophobicContact CG2-CG2 4.37Å; T279-I316 WeakPolarHBondContact O-CG1 3.35Å
280V98.8Very high97.1Very high1 Ų130.7 Ų30.71%0.00615%0.149CC..EExtended strand (participates in β ladder)trans-116.4128.1166.7178.40000109.1A272 S273 L309 I316 I319 V328A272-V280 HydrophobicContact CB-CG1 4.07Å; S273-V280 CarbonylContact O-C 3.54Å; S273-V280 VanDerWaalsContact O-CA 3.24Å; S273-V280 WeakPolarHBondContact O-CA 3Å; V280-L309 HydrophobicContact CB-CB 4.09Å; V280-L309 HydrophobicContact CB-CD1 4.11Å; V280-L309 HydrophobicContact CB-CG 4.31Å; V280-L309 HydrophobicContact CG1-CD1 3.89Å; V280-L309 HydrophobicContact CG1-CG 4.45Å; V280-L309 PolarHBondContact N-O 3.01Å; V280-L309 PolarHBondContact O-N 2.94Å; V280-I316 HydrophobicContact CG2-CD1 4.04Å; V280-I316 HydrophobicContact CG2-CG1 3.89Å; V280-I316 HydrophobicContact CG2-CG2 3.99Å; V280-I319 HydrophobicContact CB-CD1 4.39Å; V280-I319 HydrophobicContact CG1-CD1 3.67Å; V280-I319 HydrophobicContact CG1-CG1 4.31Å; V280-I319 HydrophobicContact CG2-CD1 3.89Å; V280-I319 HydrophobicContact CG2-CG1 4.1Å; V280-V328 HydrophobicContact CG1-CG1 4.44Å
281L98.6Very high97Very high4 Ų431.2 Ų31.22%0.02115%0.153CC..EExtended strand (participates in β ladder)trans-104.9131.2175.2-83.953.5000108.8H251 A272 S273 T279 W283 P305 I308H251-L281 VanDerWaalsContact CE1-CD1 3.43Å; H251-L281 WeakPolarHBondContact CE1-CD1 3.38Å; A272-L281 CarbonylContact C-O 3.54Å; A272-L281 VanDerWaalsContact CA-O 3.27Å; A272-L281 WeakPolarHBondContact CA-O 3.3Å; S273-L281 PolarHBondContact N-O 3.32Å; S273-L281 PolarHBondContact O-N 2.98Å; T279-L281 WeakPolarHBondContact OG1-CD1 3.36Å; L281-W283 HydrophobicContact CB-CZ2 3.84Å; L281-W283 HydrophobicContact CD2-CH2 4.15Å; L281-W283 HydrophobicContact CD2-CZ2 3.59Å; L281-W283 HydrophobicContact CG-CZ2 4.31Å; L281-W283 PolarHBondContact O-NE1 2.82Å; L281-P305 HydrophobicContact CB-CB 4.13Å; L281-P305 HydrophobicContact CD2-CB 4.32Å; L281-P305 HydrophobicContact CD2-CG 4.16Å; L281-P305 HydrophobicContact CG-CB 4.11Å; L281-P305 HydrophobicContact CG-CG 4.25Å; L281-I308 HydrophobicContact CD1-CG2 4.11Å; L281-I308 HydrophobicContact CG-CG1 4.4Å
282L98.5Very high96.9Very high0 Ų031.1 Ų31.10%015%0.153CC..EExtended strand (participates in β ladder)trans-101.1134.6175.8-166.369.8000109.6F270 L271 A272 P305 K306 A307 V321 V328 T342F270-L282 HydrophobicContact CB-CD1 3.92Å; F270-L282 HydrophobicContact CB-CG 4.49Å; F270-L282 HydrophobicContact CD1-CD1 4.46Å; F270-L282 HydrophobicContact CD1-CD2 4.12Å; F270-L282 HydrophobicContact CD1-CG 4.14Å; F270-L282 HydrophobicContact CE1-CD2 4.44Å; F270-L282 HydrophobicContact CG-CD1 4.31Å; F270-L282 HydrophobicContact CG-CD2 4.42Å; F270-L282 HydrophobicContact CG-CG 4.45Å; L271-L282 CarbonylContact O-C 3.55Å; A272-L282 HydrophobicContact CB-CD1 4.07Å; L282-P305 CarbonylContact O-C 3.59Å; L282-P305 WeakPolarHBondContact O-CA 3.28Å; L282-K306 HydrophobicContact CD2-CD 4.45Å; L282-K306 WeakPolarHBondContact O-CB 3.44Å; L282-K306 PolarHBondContact O-N 3.28Å; L282-A307 HydrophobicContact CB-CB 4.2Å; L282-A307 PolarHBondContact N-O 3.07Å; L282-A307 PolarHBondContact O-N 2.76Å; L282-V321 HydrophobicContact CD1-CG1 4.33Å; L282-V321 HydrophobicContact CD1-CG2 4.47Å; L282-V328 HydrophobicContact CD1-CG2 3.94Å; L282-V328 HydrophobicContact CD2-CG2 4.32Å; L282-T342 HydrophobicContact CD2-CG2 4.12Å; L282-T342 WeakPolarHBondContact CD2-O 3.15Å
283W97.8Very high96.6Very high1 Ų132.7 Ų32.70%0.00416%0.162CC..EExtended strand (participates in β ladder)trans-127.8151.3-174.3-48.485.6000110.4F234 L248 F270 L271 S273 L281 L292 V303 P305F234-W283 HydrophobicContact CE1-CD2 4.38Å; F234-W283 AromaticContact CE1-CE2 3.57Å; F234-W283 HydrophobicContact CE1-CH2 4.38Å; F234-W283 AromaticContact CE1-CZ2 3.58Å; F234-W283 HydrophobicContact CE1-CZ2 3.58Å; F234-W283 AromaticContact CE1-NE1 3.61Å; F234-W283 AromaticContact CZ-CD1 3.98Å; F234-W283 AromaticContact CZ-CD2 4Å; F234-W283 HydrophobicContact CZ-CD2 4Å; F234-W283 AromaticContact CZ-CE2 3.64Å; F234-W283 HydrophobicContact CZ-CG 4.22Å; F234-W283 HydrophobicContact CZ-CZ2 4.04Å; F234-W283 AromaticContact CZ-NE1 3.62Å; L248-W283 HydrophobicContact CD1-CD2 4.29Å; L248-W283 HydrophobicContact CD1-CE3 3.75Å; L248-W283 HydrophobicContact CD1-CH2 4.34Å; L248-W283 HydrophobicContact CD1-CZ3 3.77Å; F270-W283 WeakPolarHBondContact CA-O 3.31Å; L271-W283 HydrophobicContact CB-CB 4.31Å; L271-W283 PolarHBondContact N-O 2.78Å; L271-W283 PolarHBondContact O-N 3.18Å; S273-W283 PolarHBondContact OG-NE1 3.02Å; L281-W283 HydrophobicContact CB-CZ2 3.84Å; L281-W283 HydrophobicContact CD2-CH2 4.15Å; L281-W283 HydrophobicContact CD2-CZ2 3.59Å; L281-W283 HydrophobicContact CG-CZ2 4.31Å; L281-W283 PolarHBondContact O-NE1 2.82Å; W283-L292 HydrophobicContact CB-CD1 4.11Å; W283-L292 HydrophobicContact CB-CD2 3.85Å; W283-L292 HydrophobicContact CG-CD1 4.33Å; W283-V303 HydrophobicContact CE3-CG1 4.17Å; W283-V303 HydrophobicContact CZ3-CG1 4.26Å; W283-P305 HydrophobicContact CD2-CB 4.22Å; W283-P305 HydrophobicContact CE3-CB 4.08Å; W283-P305 HydrophobicContact CH2-CB 4.11Å; W283-P305 HydrophobicContact CH2-CG 4.38Å; W283-P305 HydrophobicContact CZ2-CB 4.23Å; W283-P305 HydrophobicContact CZ3-CB 4.03Å; W283-P305 HydrophobicContact CZ3-CG 4.48Å
284H95.9Very high96Very high60 Ų6033.6 Ų33.628%0.27817%0.171SC..EExtended strand (participates in β ladder)trans-101.6120.1177.2-173.4-93.3000111D268 L292 V293D268-H284 IonicContact OD2-CE1 3.66Å; D268-H284 PolarHBondContact OD2-CE1 3.05Å; D268-H284 IonicContact OD2-NE2 3.74Å; H284-L292 WeakPolarHBondContact O-CA 3.13Å; H284-L292 WeakPolarHBondContact O-CD2 3.33Å; H284-V293 HydrophobicContact CB-CG2 4.11Å; H284-V293 WeakPolarHBondContact ND1-CG2 3.33Å; H284-V293 PolarHBondContact O-N 3.32Å
285W96.4Very high94.7Very high13 Ų1340.5 Ų40.55%0.04920%0.203CC..EExtended strand (participates in β ladder)trans-91.6122.2174.9172.3-103.3000111.1T218 Y223 F225 L236 D268 C269 G290 L291 L292T218-W285 HydrophobicContact CG2-CH2 4.14Å; T218-W285 HydrophobicContact CG2-CZ2 3.58Å; Y223-W285 HydrophobicContact CD1-CH2 4.42Å; Y223-W285 AromaticContact CD2-CH2 3.62Å; Y223-W285 HydrophobicContact CD2-CH2 3.62Å; Y223-W285 AromaticContact CD2-CZ2 3.65Å; Y223-W285 HydrophobicContact CD2-CZ2 3.65Å; Y223-W285 HydrophobicContact CE2-CH2 4.12Å; Y223-W285 HydrophobicContact CE2-CZ2 4.09Å; Y223-W285 AromaticContact CG-CH2 3.78Å; Y223-W285 HydrophobicContact CG-CH2 3.78Å; Y223-W285 HydrophobicContact CG-CZ2 4.25Å; F225-W285 HydrophobicContact CE1-CE3 4.46Å; F225-W285 HydrophobicContact CE1-CZ3 4.36Å; F225-W285 HydrophobicContact CE2-CE3 4.27Å; F225-W285 HydrophobicContact CE2-CZ3 4.29Å; F225-W285 HydrophobicContact CZ-CD2 4.3Å; F225-W285 AromaticContact CZ-CE3 3.51Å; F225-W285 HydrophobicContact CZ-CE3 3.51Å; F225-W285 HydrophobicContact CZ-CH2 4.43Å; F225-W285 AromaticContact CZ-CZ3 3.56Å; F225-W285 HydrophobicContact CZ-CZ3 3.56Å; L236-W285 HydrophobicContact CD1-CH2 4.1Å; L236-W285 HydrophobicContact CD1-CZ3 3.9Å; L236-W285 HydrophobicContact CD2-CH2 4.2Å; L236-W285 HydrophobicContact CD2-CZ3 3.69Å; L236-W285 HydrophobicContact CG-CZ3 4.46Å; D268-W285 VanDerWaalsContact CA-O 3.29Å; D268-W285 WeakPolarHBondContact CA-O 3.22Å; D268-W285 VanDerWaalsContact CB-O 3.22Å; D268-W285 WeakPolarHBondContact CB-O 3.12Å; C269-W285 PolarHBondContact N-O 3.42Å; C269-W285 WeakPolarHBondContact O-CB 3.47Å; C269-W285 PolarHBondContact O-N 3.19Å; C269-W285 VanDerWaalsContact SG-CD1 3.58Å; W285-G290 WeakPolarHBondContact CH2-O 3.26Å; W285-G290 VanDerWaalsContact CZ3-C 3.49Å; W285-L291 VanDerWaalsContact CE3-C 3.45Å; W285-L291 VanDerWaalsContact CZ3-N 3.32Å; W285-L292 HydrophobicContact CB-CD2 3.98Å; W285-L292 HydrophobicContact CE3-CD2 4.07Å; W285-L292 HydrophobicContact CE3-CG 4.25Å
286N94.9Very high93Very high31 Ų3147.5 Ų47.517%0.16624%0.236CC..EExtended strand (participates in β ladder)trans-95.6109.1171.5-170.1-69.6000110.1D268 K288 Q289 G290 L291 V293D268-N286 WeakPolarHBondContact OD1-CA 3.44Å; N286-K288 VanDerWaalsContact C-N 3.32Å; N286-K288 PolarHBondContact O-N 3.04Å; N286-K288 WeakPolarHBondContact OD1-CB 3.43Å; N286-K288 PolarHBondContact OD1-N 2.84Å; N286-K288 VanDerWaalsContact OD1-N 3.13Å; N286-Q289 HydrophobicContact CB-CB 4.24Å; N286-Q289 PolarHBondContact O-N 3.46Å; N286-Q289 WeakPolarHBondContact OD1-CB 3.43Å; N286-Q289 WeakPolarHBondContact OD1-CG 3.41Å; N286-Q289 PolarHBondContact OD1-N 3.38Å; N286-G290 WeakPolarHBondContact O-CA 3.29Å; N286-G290 PolarHBondContact O-N 2.93Å; N286-L291 PolarHBondContact N-O 3.02Å; N286-L291 PolarHBondContact O-N 3.21Å; N286-V293 HydrophobicContact CB-CG1 3.88Å; N286-V293 HydrophobicContact CB-CG2 4.19Å
287A93.6Very high91Very high29 Ų2949 Ų4924%0.2426%0.263CS..THydrogen-bonded Turntrans-67.5-32.1-176.600000112.7D268D268-A287 PolarHBondContact OD1-N 3.02Å
288K92.3Very high88.8Confident202 Ų20252.8 Ų52.888%0.87829%0.292SS*.THydrogen-bonded Turntrans-70.8-41.4179.5-175.3179.6178.9-178.80112N286N286-K288 VanDerWaalsContact C-N 3.32Å; N286-K288 PolarHBondContact O-N 3.04Å; N286-K288 WeakPolarHBondContact OD1-CB 3.43Å; N286-K288 PolarHBondContact OD1-N 2.84Å; N286-K288 VanDerWaalsContact OD1-N 3.13Å
289Q92.5Very high86.7Confident102 Ų10254.6 Ų54.648%0.47731%0.305SS..THydrogen-bonded Turntrans-84.6-19.1178.1-64.7-177.8-39.400112.5R245 N286 L291 V293R245-Q289 PolarHBondContact NH2-O 3.24Å; N286-Q289 HydrophobicContact CB-CB 4.24Å; N286-Q289 PolarHBondContact O-N 3.46Å; N286-Q289 WeakPolarHBondContact OD1-CB 3.43Å; N286-Q289 WeakPolarHBondContact OD1-CG 3.41Å; N286-Q289 PolarHBondContact OD1-N 3.38Å; Q289-L291 HydrophobicContact CB-CD1 4.31Å; Q289-L291 HydrophobicContact CB-CD2 4.14Å; Q289-L291 HydrophobicContact CB-CG 3.78Å; Q289-V293 VanDerWaalsContact OE1-CG1 3.22Å
290G94.6Very high84.7Confident0 Ų058.4 Ų58.40%034%0.34CS..THydrogen-bonded Turntrans6440.6-178.300000112.2R245 W285 N286R245-G290 WeakPolarHBondContact CD-O 3.44Å; R245-G290 PolarHBondContact NE-O 2.84Å; W285-G290 WeakPolarHBondContact CH2-O 3.26Å; W285-G290 VanDerWaalsContact CZ3-C 3.49Å; N286-G290 WeakPolarHBondContact O-CA 3.29Å; N286-G290 PolarHBondContact O-N 2.93Å
291L95.6Very high82.9Confident45 Ų4567.7 Ų67.724%0.23638%0.383CS..EExtended strand (participates in β ladder)trans-154.1162.8-179.358.983.5000111.2L236 Q246 W285 N286 Q289 V293L236-L291 HydrophobicContact CD2-CB 4.4Å; Q246-L291 HydrophobicContact CG-CB 4.49Å; W285-L291 VanDerWaalsContact CE3-C 3.45Å; W285-L291 VanDerWaalsContact CZ3-N 3.32Å; N286-L291 PolarHBondContact N-O 3.02Å; N286-L291 PolarHBondContact O-N 3.21Å; Q289-L291 HydrophobicContact CB-CD1 4.31Å; Q289-L291 HydrophobicContact CB-CD2 4.14Å; Q289-L291 HydrophobicContact CB-CG 3.78Å; L291-V293 HydrophobicContact CD1-CG1 3.41Å; L291-V293 VanDerWaalsContact CD1-CG1 3.41Å
292L96.2Very high81.7Confident0 Ų071.7 Ų71.70%041%0.411CS..EExtended strand (participates in β ladder)trans-79.4134.5169.5-69.1174.8000109.8F225 F234 Q246 L248 L271 W283 H284 W285 V303F225-L292 HydrophobicContact CD1-CD1 4.46Å; F225-L292 HydrophobicContact CE1-CD1 3.65Å; F225-L292 HydrophobicContact CE1-CD2 4.35Å; F225-L292 HydrophobicContact CE1-CG 3.87Å; F225-L292 HydrophobicContact CZ-CD1 4.36Å; F225-L292 HydrophobicContact CZ-CD2 4.27Å; F225-L292 HydrophobicContact CZ-CG 4.17Å; F234-L292 HydrophobicContact CE2-CD1 3.7Å; F234-L292 HydrophobicContact CZ-CD1 3.84Å; Q246-L292 PolarHBondContact NE2-O 3.38Å; L248-L292 HydrophobicContact CD1-CB 3.9Å; L248-L292 HydrophobicContact CD1-CD1 3.26Å; L248-L292 HydrophobicContact CD1-CG 4.19Å; L248-L292 HydrophobicContact CG-CD1 4.13Å; L271-L292 HydrophobicContact CB-CD2 4.23Å; L271-L292 HydrophobicContact CD2-CD1 3.81Å; L271-L292 HydrophobicContact CD2-CD2 4.37Å; W283-L292 HydrophobicContact CB-CD1 4.11Å; W283-L292 HydrophobicContact CB-CD2 3.85Å; W283-L292 HydrophobicContact CG-CD1 4.33Å; H284-L292 WeakPolarHBondContact O-CA 3.13Å; H284-L292 WeakPolarHBondContact O-CD2 3.33Å; W285-L292 HydrophobicContact CB-CD2 3.98Å; W285-L292 HydrophobicContact CE3-CD2 4.07Å; W285-L292 HydrophobicContact CE3-CG 4.25Å; L292-V303 HydrophobicContact CB-CG1 4.08Å; L292-V303 WeakPolarHBondContact O-CG2 3.22Å
293V93.2Very high81.3Confident32 Ų3273.1 Ų73.119%0.19442%0.42CS..EExtended strand (participates in β ladder)trans-116.3144.8-178.9-64.90000110.9H284 N286 Q289 L291H284-V293 HydrophobicContact CB-CG2 4.11Å; H284-V293 WeakPolarHBondContact ND1-CG2 3.33Å; H284-V293 PolarHBondContact O-N 3.32Å; N286-V293 HydrophobicContact CB-CG1 3.88Å; N286-V293 HydrophobicContact CB-CG2 4.19Å; Q289-V293 VanDerWaalsContact OE1-CG1 3.22Å; L291-V293 HydrophobicContact CD1-CG1 3.41Å; L291-V293 VanDerWaalsContact CD1-CG1 3.41Å
294G85.9Confident81Confident19 Ų1975 Ų7520%0.19643%0.434CS..  trans-88.9162.7167.800000111.5
295E71.1Confident81Confident145 Ų14573.9 Ų73.968%0.67843%0.431SS*.SBendtrans-69.7-35.4177-169.2163.4-166.200111.8A297E295-A297 PolarHBondContact O-N 3.22Å
296H63.3Low81Confident147 Ų14777 Ų7768%0.68145%0.445SS*.  trans-91.976.2175.7-60-56.6000110.9S298H296-S298 PolarHBondContact O-N 3.25Å
297A56.3Low81.1Confident99 Ų9976 Ų7682%0.81844%0.441SS*.THydrogen-bonded Turntrans-66.824.7179.600000115.4E295E295-A297 PolarHBondContact O-N 3.22Å
298S52.6Low81.3Confident116 Ų11679.5 Ų79.581%0.81146%0.455SS*.THydrogen-bonded Turntrans-81.6-19.8-176670000114.2H296H296-S298 PolarHBondContact O-N 3.25Å
299S53.9Low81.6Confident72 Ų7270 Ų7050%0.50341%0.413SS..  trans-138127.4172.461.20000110.5E301S299-E301 PolarHBondContact O-N 2.98Å; S299-E301 VanDerWaalsContact O-N 3.14Å
300A57.1Low81.8Confident109 Ų10970.4 Ų70.490%0.90142%0.418SS*.THydrogen-bonded Turntrans-67.9-8.9-176.800000114
301E61.4Low82Confident196 Ų19672.6 Ų72.692%0.91644%0.44SS*.THydrogen-bonded Turntrans-93.8-13.1-166.8-63.7-158.216100115S299S299-E301 PolarHBondContact O-N 2.98Å; S299-E301 VanDerWaalsContact O-N 3.14Å
302S72.8Confident82Confident87 Ų8771.1 Ų71.161%0.60843%0.432SS*.  trans-135.5105.7-178.9179.30000111.1S304S302-S304 PolarHBondContact O-N 3.16Å
303V89.6Confident82Confident30 Ų3078.2 Ų78.218%0.18247%0.47CS..  trans-80.3115.2171.6179.80000108.2L248 W283 L292L248-V303 HydrophobicContact CD1-CB 4.35Å; L248-V303 HydrophobicContact CD1-CG1 4.04Å; L248-V303 HydrophobicContact CD2-CB 4.3Å; L248-V303 HydrophobicContact CD2-CG2 4.38Å; W283-V303 HydrophobicContact CE3-CG1 4.17Å; W283-V303 HydrophobicContact CZ3-CG1 4.26Å; L292-V303 HydrophobicContact CB-CG1 4.08Å; L292-V303 WeakPolarHBondContact O-CG2 3.22Å
304S92.2Very high82Confident42 Ų4277.4 Ų77.429%0.29447%0.468SS..  trans-89.914517463.60000111.3S302S302-S304 PolarHBondContact O-N 3.16Å
305P96Very high82.6Confident35 Ų3579.5 Ų79.523%0.22747%0.473CS..  trans-63.4148.5169.828.6-34.4000110.1L281 L282 W283 I308L281-P305 HydrophobicContact CB-CB 4.13Å; L281-P305 HydrophobicContact CD2-CB 4.32Å; L281-P305 HydrophobicContact CD2-CG 4.16Å; L281-P305 HydrophobicContact CG-CB 4.11Å; L281-P305 HydrophobicContact CG-CG 4.25Å; L282-P305 CarbonylContact O-C 3.59Å; L282-P305 WeakPolarHBondContact O-CA 3.28Å; W283-P305 HydrophobicContact CD2-CB 4.22Å; W283-P305 HydrophobicContact CE3-CB 4.08Å; W283-P305 HydrophobicContact CH2-CB 4.11Å; W283-P305 HydrophobicContact CH2-CG 4.38Å; W283-P305 HydrophobicContact CZ2-CB 4.23Å; W283-P305 HydrophobicContact CZ3-CB 4.03Å; W283-P305 HydrophobicContact CZ3-CG 4.48Å; P305-I308 HydrophobicContact CG-CG1 4.19Å
306K95.3Very high83.8Confident79 Ų7972.6 Ų72.634%0.34344%0.441SS..SBendtrans-67.8-41.8173.1175.5176.9175.459.40111.7F270 L282F270-K306 HydrophobicContact CD1-CD 4.37Å; F270-K306 HydrophobicContact CE1-CD 3.58Å; F270-K306 HydrophobicContact CZ-CD 4.32Å; L282-K306 HydrophobicContact CD2-CD 4.45Å; L282-K306 WeakPolarHBondContact O-CB 3.44Å; L282-K306 PolarHBondContact O-N 3.28Å
307A97.2Very high85.4Confident10 Ų1066.7 Ų66.78%0.08342%0.416CS..EExtended strand (participates in β ladder)trans-148.1150.4-17900000110.4L282 L309L282-A307 HydrophobicContact CB-CB 4.2Å; L282-A307 PolarHBondContact N-O 3.07Å; L282-A307 PolarHBondContact O-N 2.76Å; A307-L309 HydrophobicContact CB-CD2 4.05Å
308I97.8Very high87.4Confident102 Ų10262.1 Ų62.152%0.52338%0.378SS..EExtended strand (participates in β ladder)trans-116111.8173.9-56.9175.3000106.8L281 P305 I310L281-I308 HydrophobicContact CD1-CG2 4.11Å; L281-I308 HydrophobicContact CG-CG1 4.4Å; P305-I308 HydrophobicContact CG-CG1 4.19Å; I308-I310 HydrophobicContact CG2-CG2 4.12Å
309L98.6Very high89.6Confident2 Ų257.1 Ų57.11%0.0134%0.342CS..EExtended strand (participates in β ladder)trans-95.5122.2-177.5-38178.8000108.8V280 A307 V328 H340V280-L309 HydrophobicContact CB-CB 4.09Å; V280-L309 HydrophobicContact CB-CD1 4.11Å; V280-L309 HydrophobicContact CB-CG 4.31Å; V280-L309 HydrophobicContact CG1-CD1 3.89Å; V280-L309 HydrophobicContact CG1-CG 4.45Å; V280-L309 PolarHBondContact N-O 3.01Å; V280-L309 PolarHBondContact O-N 2.94Å; A307-L309 HydrophobicContact CB-CD2 4.05Å; L309-V328 HydrophobicContact CD1-CB 3.65Å; L309-V328 HydrophobicContact CD1-CG1 3.49Å; L309-V328 VanDerWaalsContact CD1-CG1 3.49Å; L309-V328 HydrophobicContact CD1-CG2 3.95Å; L309-H340 HydrophobicContact CD1-CB 4.04Å; L309-H340 HydrophobicContact CD2-CB 4.08Å; L309-H340 HydrophobicContact CG-CB 4.45Å
310I98Very high91.7Very high112 Ų11255.7 Ų55.757%0.57433%0.327SS*.  trans-120.7162.7-175.761170.8000111.3T279 I308 H340T279-I310 HydrophobicContact CG2-CG2 4.37Å; I308-I310 HydrophobicContact CG2-CG2 4.12Å; I310-H340 PolarHBondContact O-NE2 3.34Å
311G97.1Very high93.7Very high45 Ų4550.6 Ų50.646%0.46429%0.285SS..  trans128.8-9.1173.200000114.9L338G311-L338 VanDerWaalsContact C-CD1 3.41Å
312H97.2Very high95.4Very high15 Ų1541.9 Ų41.97%0.06925%0.245CC..  trans-79.9146.6171.6-74.3-78.6000111C278 I316 S330 S332 A336C278-H312 HydrophobicContact CB-CB 4.42Å; C278-H312 WeakPolarHBondContact CB-O 3.23Å; H312-I316 HydrophobicContact CB-CD1 3.78Å; H312-I316 WeakPolarHBondContact CD2-CD1 3.22Å; H312-S330 PolarHBondContact CE1-O 2.89Å; H312-S330 WeakPolarHBondContact NE2-CB 3.32Å; H312-S330 PolarHBondContact NE2-O 3.37Å; H312-S330 PolarHBondContact NE2-OG 2.96Å; H312-S332 VanDerWaalsContact ND1-CB 3.27Å; H312-S332 WeakPolarHBondContact ND1-CB 3.38Å; H312-S332 PolarHBondContact ND1-OG 3.13Å; H312-A336 PolarHBondContact CE1-O 3.13Å; H312-A336 VanDerWaalsContact CE1-O 3.23Å
313D94.6Very high96.4Very high149 Ų14939.5 Ų39.580%0.79723%0.231SC*.SBendtrans-102.75.2177.5-58.2-47.8000112.7
314G95.2Very high96.5Very high15 Ų1542.9 Ų42.916%0.15525%0.245CC..SBendtrans-149.3170.8-17800000113C278 I316 S332C278-G314 VanDerWaalsContact SG-CA 3.55Å; C278-G314 PolarHBondContact SG-N 3.42Å; C278-G314 PolarHBondContact SG-O 3.16Å; G314-I316 PolarHBondContact O-N 3.09Å; G314-S332 WeakPolarHBondContact O-CB 3.45Å
315E96.5Very high96.7Very high63 Ų6344 Ų4429%0.29425%0.246SC..  trans-52132.6178.3172.1174.3-163.300111S256 R276 S317 S332 V333S256-E315 WeakPolarHBondContact CB-OE1 3.41Å; R276-E315 HydrophobicContact CB-CG 4.4Å; R276-E315 HydrophobicContact CG-CB 4.3Å; R276-E315 HydrophobicContact CG-CG 3.71Å; R276-E315 WeakPolarHBondContact CG-OE1 3.43Å; R276-E315 IonicContact NE-OE1 3.76Å; R276-E315 PolarHBondContact NE-OE1 3.37Å; R276-E315 IonicContact NE-OE2 2.97Å; E315-S317 PolarHBondContact O-N 2.61Å; E315-S332 CarbonylContact O-C 3.59Å; E315-S332 WeakPolarHBondContact O-CA 3.25Å; E315-S332 WeakPolarHBondContact O-CB 3.22Å; E315-V333 HydrophobicContact CB-CG2 4.32Å; E315-V333 PolarHBondContact O-N 3.37Å
316I98.3Very high96.7Very high0 Ų043.2 Ų43.20%024%0.243CC..EExtended strand (participates in β ladder)trans-68.5122.5177.2-53-54.9000109.2S256 S275 T279 V280 H312 G314 I319 A331S256-I316 WeakPolarHBondContact CB-O 3.45Å; S256-I316 PolarHBondContact OG-O 3Å; S275-I316 PolarHBondContact O-N 2.9Å; S275-I316 VanDerWaalsContact O-N 3.08Å; T279-I316 WeakPolarHBondContact O-CG1 3.35Å; V280-I316 HydrophobicContact CG2-CD1 4.04Å; V280-I316 HydrophobicContact CG2-CG1 3.89Å; V280-I316 HydrophobicContact CG2-CG2 3.99Å; H312-I316 HydrophobicContact CB-CD1 3.78Å; H312-I316 WeakPolarHBondContact CD2-CD1 3.22Å; G314-I316 PolarHBondContact O-N 3.09Å; I316-I319 HydrophobicContact CG2-CD1 4.02Å; I316-I319 HydrophobicContact CG2-CG1 3.73Å; I316-A331 CarbonylContact C-O 3.5Å; I316-A331 WeakPolarHBondContact CA-O 3.43Å; I316-A331 WeakPolarHBondContact CG2-O 3.21Å
317S96.7Very high96.9Very high23 Ų2340.3 Ų40.316%0.16123%0.232CC..EExtended strand (participates in β ladder)trans-93-38.2-177.263.40000112.6N213 E315 A331 P360N213-S317 PolarHBondContact ND2-O 3.44Å; E315-S317 PolarHBondContact O-N 2.61Å; S317-A331 PolarHBondContact N-O 3.11Å; S317-A331 PolarHBondContact OG-O 3.12Å; S317-P360 WeakPolarHBondContact CB-O 3.34Å; S317-P360 PolarHBondContact OG-O 2.91Å
318C97.3Very high96.9Very high2 Ų239.9 Ų39.91%0.01423%0.228CC..EExtended strand (participates in β ladder)trans-159.2156.6177.956.70000111.6A331 L363C318-A331 PolarHBondContact O-N 3.32Å; C318-A331 VanDerWaalsContact SG-CB 3.54Å; C318-L363 HydrophobicContact CB-CB 4.46Å; C318-L363 VanDerWaalsContact SG-CB 3.58Å
319I98.6Very high97Very high12 Ų1235 Ų356%0.06220%0.203CC..EExtended strand (participates in β ladder)trans-135.7149.1179.4-58.8158.8000108.3A259 A272 V280 I316 V321 V328 V329A259-I319 HydrophobicContact CB-CB 3.81Å; A259-I319 HydrophobicContact CB-CG2 3.94Å; A259-I319 VanDerWaalsContact CB-O 3.23Å; A259-I319 WeakPolarHBondContact CB-O 3.47Å; A272-I319 HydrophobicContact CB-CD1 4.28Å; A272-I319 HydrophobicContact CB-CG2 3.77Å; V280-I319 HydrophobicContact CB-CD1 4.39Å; V280-I319 HydrophobicContact CG1-CD1 3.67Å; V280-I319 HydrophobicContact CG1-CG1 4.31Å; V280-I319 HydrophobicContact CG2-CD1 3.89Å; V280-I319 HydrophobicContact CG2-CG1 4.1Å; I316-I319 HydrophobicContact CG2-CD1 4.02Å; I316-I319 HydrophobicContact CG2-CG1 3.73Å; I319-V321 HydrophobicContact CG2-CG2 4.12Å; I319-V328 HydrophobicContact CG2-CG1 3.84Å; I319-V329 CarbonylContact C-O 3.47Å; I319-V329 WeakPolarHBondContact CA-O 3.33Å
320H98.5Very high97Very high42 Ų4234.9 Ų34.919%0.19420%0.202CC..EExtended strand (participates in β ladder)trans-131.8136.9165.2-170.495.8000109.2V329 L363H320-V329 PolarHBondContact N-O 2.87Å; H320-V329 PolarHBondContact O-N 2.82Å; H320-L363 HydrophobicContact CB-CD2 3.81Å; H320-L363 HydrophobicContact CB-CG 4Å
321V98.3Very high96.9Very high2 Ų229.6 Ų29.61%0.01218%0.175CC..EExtended strand (participates in β ladder)trans-119.8124.5179.4-1720000109.2A259 S261 F270 A272 L282 I319 V328A259-V321 HydrophobicContact CB-CG2 4.32Å; S261-V321 WeakPolarHBondContact CA-O 3.39Å; F270-V321 HydrophobicContact CB-CG1 3.86Å; A272-V321 HydrophobicContact CB-CG2 3.51Å; L282-V321 HydrophobicContact CD1-CG1 4.33Å; L282-V321 HydrophobicContact CD1-CG2 4.47Å; I319-V321 HydrophobicContact CG2-CG2 4.12Å; V321-V328 HydrophobicContact CG1-CG2 4.23Å; V321-V328 HydrophobicContact CG2-CG1 4.38Å
322S97Very high96.9Very high12 Ų1227.5 Ų27.58%0.08415%0.153CC..EExtended strand (participates in β ladder)trans-114.6100.3169.8-175.60000109.6E324 H325 G326 L327S322-E324 VanDerWaalsContact C-N 3.25Å; S322-E324 PolarHBondContact O-N 3.32Å; S322-H325 PolarHBondContact O-N 3.07Å; S322-H325 PolarHBondContact OG-ND1 3.34Å; S322-G326 PolarHBondContact O-N 2.82Å; S322-L327 PolarHBondContact N-O 3.1Å; S322-L327 PolarHBondContact O-N 3.06Å
323A94.7Very high96.7Very high38 Ų3830.3 Ų30.331%0.31417%0.171SC..THydrogen-bonded Turntrans-62.2-36.6175.600000111.6F270 H325 G326F270-A323 HydrophobicContact CD2-CB 3.88Å; F270-A323 HydrophobicContact CE2-CB 4.23Å; A323-H325 VanDerWaalsContact C-N 3.31Å; A323-H325 PolarHBondContact O-N 2.92Å; A323-G326 PolarHBondContact O-N 2.95Å
324E92.5Very high96.5Very high101 Ų10125.4 Ų25.447%0.47216%0.156SC..THydrogen-bonded Turntrans-57.8-42177.8178.6176.9-16200112.7S322 R367S322-E324 VanDerWaalsContact C-N 3.25Å; S322-E324 PolarHBondContact O-N 3.32Å; E324-R367 IonicContact OE1-CZ 2.66Å; E324-R367 IonicContact OE1-NE 3.25Å; E324-R367 PolarHBondContact OE1-NE 3.2Å; E324-R367 IonicContact OE1-NH2 3.79Å; E324-R367 PolarHBondContact OE1-NH2 3.05Å; E324-R367 IonicContact OE2-CZ 3.75Å; E324-R367 IonicContact OE2-NE 3.99Å; E324-R367 PolarHBondContact OE2-NE 3.46Å; E324-R367 IonicContact OE2-NH2 3.73Å; E324-R367 PolarHBondContact OE2-NH2 2.96Å
325H95.2Very high96.1Very high66 Ų6625.9 Ų25.931%0.30616%0.161SC..THydrogen-bonded Turntrans-93.1-4.2179.9-60.394000113.2S322 A323 L327 R367 C369S322-H325 PolarHBondContact O-N 3.07Å; S322-H325 PolarHBondContact OG-ND1 3.34Å; A323-H325 VanDerWaalsContact C-N 3.31Å; A323-H325 PolarHBondContact O-N 2.92Å; H325-L327 VanDerWaalsContact C-N 3.26Å; H325-L327 HydrophobicContact CB-CB 4.37Å; H325-L327 HydrophobicContact CB-CD1 3.95Å; H325-L327 HydrophobicContact CB-CG 3.87Å; H325-L327 PolarHBondContact O-N 2.99Å; H325-R367 PolarHBondContact CE1-O 2.77Å; H325-R367 PolarHBondContact NE2-O 2.95Å; H325-C369 PolarHBondContact CD2-SG 2.92Å
326G96.7Very high95.9Very high17 Ų1723.2 Ų23.218%0.17515%0.15CC..THydrogen-bonded Turntrans61.633.2-171.800000113.1S322 A323 T341 T342S322-G326 PolarHBondContact O-N 2.82Å; A323-G326 PolarHBondContact O-N 2.95Å; G326-T341 CarbonylContact O-C 3.59Å; G326-T341 VanDerWaalsContact O-CA 3.3Å; G326-T341 WeakPolarHBondContact O-CA 3.47Å; G326-T342 PolarHBondContact O-N 3.17Å
327L98.2Very high95.8Very high19 Ų1923.2 Ų23.210%0.09915%0.15CC..EExtended strand (participates in β ladder)trans-116.6143.6-175-62.3-178.9000112.8S322 H325 I339 H340 L347 T385S322-L327 PolarHBondContact N-O 3.1Å; S322-L327 PolarHBondContact O-N 3.06Å; H325-L327 VanDerWaalsContact C-N 3.26Å; H325-L327 HydrophobicContact CB-CB 4.37Å; H325-L327 HydrophobicContact CB-CD1 3.95Å; H325-L327 HydrophobicContact CB-CG 3.87Å; H325-L327 PolarHBondContact O-N 2.99Å; L327-I339 HydrophobicContact CD1-CG2 4.4Å; L327-I339 HydrophobicContact CD2-CG2 3.96Å; L327-H340 WeakPolarHBondContact CA-O 3.38Å; L327-L347 HydrophobicContact CD2-CD1 3.65Å; L327-T385 HydrophobicContact CD1-CG2 3.85Å
328V98.7Very high95.8Very high0 Ų022.5 Ų22.50%014%0.144CC..EExtended strand (participates in β ladder)trans-121.1123165.7-175.20000107.6V280 L282 L309 I319 V321 I339 H340 T342V280-V328 HydrophobicContact CG1-CG1 4.44Å; L282-V328 HydrophobicContact CD1-CG2 3.94Å; L282-V328 HydrophobicContact CD2-CG2 4.32Å; L309-V328 HydrophobicContact CD1-CB 3.65Å; L309-V328 HydrophobicContact CD1-CG1 3.49Å; L309-V328 VanDerWaalsContact CD1-CG1 3.49Å; L309-V328 HydrophobicContact CD1-CG2 3.95Å; I319-V328 HydrophobicContact CG2-CG1 3.84Å; V321-V328 HydrophobicContact CG1-CG2 4.23Å; V321-V328 HydrophobicContact CG2-CG1 4.38Å; V328-I339 WeakPolarHBondContact O-CA 3.15Å; V328-H340 PolarHBondContact N-O 3.06Å; V328-H340 PolarHBondContact O-N 2.92Å; V328-T342 HydrophobicContact CG2-CG2 4.33Å
329V98.6Very high95.9Very high0 Ų022.5 Ų22.50%014%0.144CC..EExtended strand (participates in β ladder)trans-110123.6175.5-172.40000107.8I319 H320 L337 L338 I339 L363 M365 I371I319-V329 CarbonylContact C-O 3.47Å; I319-V329 WeakPolarHBondContact CA-O 3.33Å; H320-V329 PolarHBondContact N-O 2.87Å; H320-V329 PolarHBondContact O-N 2.82Å; V329-L337 HydrophobicContact CG1-CD2 4.35Å; V329-L338 CarbonylContact C-O 3.11Å; V329-L338 WeakPolarHBondContact CA-O 3.46Å; V329-I339 HydrophobicContact CG1-CG1 4.28Å; V329-I339 HydrophobicContact CG2-CG1 4.14Å; V329-I339 HydrophobicContact CG2-CG2 4.38Å; V329-L363 HydrophobicContact CB-CD2 3.86Å; V329-L363 HydrophobicContact CG1-CD1 3.98Å; V329-L363 HydrophobicContact CG1-CD2 3.62Å; V329-L363 HydrophobicContact CG1-CG 4.4Å; V329-L363 VanDerWaalsContact O-CD2 3.28Å; V329-L363 WeakPolarHBondContact O-CD2 3.36Å; V329-M365 HydrophobicContact CG2-SD 3.76Å; V329-I371 HydrophobicContact CG1-CD1 4.32Å; V329-I371 HydrophobicContact CG2-CD1 4.21Å
330S98.6Very high95.9Very high0 Ų022 Ų220%014%0.141CC..EExtended strand (participates in β ladder)trans-126.9149-177.953.50000110.9H312 L337 L338H312-S330 PolarHBondContact CE1-O 2.89Å; H312-S330 WeakPolarHBondContact NE2-CB 3.32Å; H312-S330 PolarHBondContact NE2-O 3.37Å; H312-S330 PolarHBondContact NE2-OG 2.96Å; S330-L337 CarbonylContact O-C 3.51Å; S330-L337 VanDerWaalsContact O-CA 3.24Å; S330-L337 WeakPolarHBondContact O-CA 3.42Å; S330-L338 PolarHBondContact N-O 3.48Å; S330-L338 PolarHBondContact O-N 2.78Å
331A97.2Very high95.9Very high0 Ų020.9 Ų20.90%014%0.137CC..EExtended strand (participates in β ladder)trans-129.1144.3-179.200000109.4I316 S317 C318 L337 P360I316-A331 CarbonylContact C-O 3.5Å; I316-A331 WeakPolarHBondContact CA-O 3.43Å; I316-A331 WeakPolarHBondContact CG2-O 3.21Å; S317-A331 PolarHBondContact N-O 3.11Å; S317-A331 PolarHBondContact OG-O 3.12Å; C318-A331 PolarHBondContact O-N 3.32Å; C318-A331 VanDerWaalsContact SG-CB 3.54Å; A331-L337 HydrophobicContact CB-CG 4.06Å; A331-P360 HydrophobicContact CB-CB 3.85Å; A331-P360 HydrophobicContact CB-CG 3.64Å
332S95.5Very high95.8Very high2 Ų221 Ų211%0.01414%0.139CC..EExtended strand (participates in β ladder)trans-121.3151.5177.561.80000112.1H312 G314 E315 G334 G335 P360H312-S332 VanDerWaalsContact ND1-CB 3.27Å; H312-S332 WeakPolarHBondContact ND1-CB 3.38Å; H312-S332 PolarHBondContact ND1-OG 3.13Å; G314-S332 WeakPolarHBondContact O-CB 3.45Å; E315-S332 CarbonylContact O-C 3.59Å; E315-S332 WeakPolarHBondContact O-CA 3.25Å; E315-S332 WeakPolarHBondContact O-CB 3.22Å; S332-G334 PolarHBondContact O-N 2.78Å; S332-G335 PolarHBondContact O-N 3.19Å; S332-G335 VanDerWaalsContact O-N 3.1Å; S332-G335 WeakPolarHBondContact OG-CA 3.3Å; S332-P360 WeakPolarHBondContact O-CD 3.21Å
333V94Very high95.8Very high73 Ų7326.5 Ų26.544%0.44216%0.163SC..THydrogen-bonded Turntrans-56.9129.2173-179.30000109.5E315 G335E315-V333 HydrophobicContact CB-CG2 4.32Å; E315-V333 PolarHBondContact O-N 3.37Å; V333-G335 PolarHBondContact O-N 3.37Å
334G89.6Confident95.9Very high46 Ų4626 Ų2647%0.47416%0.161SC..THydrogen-bonded Turntrans65.33.6-178.800000116.2S332 R358 S359S332-G334 PolarHBondContact O-N 2.78Å; G334-R358 CarbonylContact C-O 3.6Å; G334-R358 WeakPolarHBondContact CA-O 3.25Å; G334-S359 PolarHBondContact N-OG 2.88Å
335G88.5Confident96.1Very high25 Ų2525.9 Ų25.926%0.25816%0.163SC..SBendtrans-119.8-172.2-170.300000114.6S332 V333 R358 P360S332-G335 PolarHBondContact O-N 3.19Å; S332-G335 VanDerWaalsContact O-N 3.1Å; S332-G335 WeakPolarHBondContact OG-CA 3.3Å; V333-G335 PolarHBondContact O-N 3.37Å; G335-R358 PolarHBondContact N-O 2.9Å; G335-P360 WeakPolarHBondContact O-CD 3.37Å
336A91Very high96.3Very high8 Ų827.1 Ų27.17%0.06617%0.172CC..  trans-80.7168.2178.200000112.1H312 C349 L350 R351H312-A336 PolarHBondContact CE1-O 3.13Å; H312-A336 VanDerWaalsContact CE1-O 3.23Å; A336-C349 WeakPolarHBondContact CB-SG 3.32Å; A336-L350 WeakPolarHBondContact CB-O 3.38Å; A336-R351 HydrophobicContact CB-CG 3.71Å
337L95.8Very high96.3Very high0 Ų029.6 Ų29.60%018%0.181CC..EExtended strand (participates in β ladder)trans-87.1135.1160.2-71.474.5000108.6V329 S330 A331 C349 L350 P360 L363 I371 V373 Y375V329-L337 HydrophobicContact CG1-CD2 4.35Å; S330-L337 CarbonylContact O-C 3.51Å; S330-L337 VanDerWaalsContact O-CA 3.24Å; S330-L337 WeakPolarHBondContact O-CA 3.42Å; A331-L337 HydrophobicContact CB-CG 4.06Å; L337-C349 CarbonylContact O-C 3.09Å; L337-C349 WeakPolarHBondContact O-CA 3.47Å; L337-L350 HydrophobicContact CB-CB 4.15Å; L337-L350 HydrophobicContact CB-CG 4.49Å; L337-L350 PolarHBondContact N-O 2.85Å; L337-L350 PolarHBondContact O-N 2.68Å; L337-P360 HydrophobicContact CD1-CB 3.75Å; L337-P360 HydrophobicContact CD1-CG 3.9Å; L337-P360 HydrophobicContact CG-CB 4.5Å; L337-L363 HydrophobicContact CD2-CD1 3.73Å; L337-I371 HydrophobicContact CD2-CG2 4.28Å; L337-V373 HydrophobicContact CD1-CG1 4.13Å; L337-V373 HydrophobicContact CD1-CG2 4.46Å; L337-V373 HydrophobicContact CD2-CB 4.43Å; L337-V373 HydrophobicContact CD2-CG1 4.13Å; L337-V373 HydrophobicContact CD2-CG2 3.4Å; L337-V373 VanDerWaalsContact CD2-CG2 3.4Å; L337-Y375 HydrophobicContact CD1-CE1 4.38Å; L337-Y375 WeakPolarHBondContact CD1-OH 3.05Å
338L97.6Very high96.2Very high7 Ų734.9 Ų34.94%0.03720%0.199CC..EExtended strand (participates in β ladder)trans-108.3146.5171.7-58.6-174.6000109.8G311 V329 S330 L346 R348 C349G311-L338 VanDerWaalsContact C-CD1 3.41Å; V329-L338 CarbonylContact C-O 3.11Å; V329-L338 WeakPolarHBondContact CA-O 3.46Å; S330-L338 PolarHBondContact N-O 3.48Å; S330-L338 PolarHBondContact O-N 2.78Å; L338-L346 HydrophobicContact CB-CD1 3.93Å; L338-L346 HydrophobicContact CD1-CD1 4.18Å; L338-L346 HydrophobicContact CD2-CD1 4.14Å; L338-L346 HydrophobicContact CG-CD1 4.3Å; L338-R348 WeakPolarHBondContact CA-O 3.28Å; L338-C349 HydrophobicContact CD2-CB 3.68Å
339I98.5Very high96Very high2 Ų237.7 Ų37.71%0.0122%0.219CC..EExtended strand (participates in β ladder)trans-117.1119170.5-54.1-178000106.9L327 V328 V329 L347 R348 L350 I371 T385L327-I339 HydrophobicContact CD1-CG2 4.4Å; L327-I339 HydrophobicContact CD2-CG2 3.96Å; V328-I339 WeakPolarHBondContact O-CA 3.15Å; V329-I339 HydrophobicContact CG1-CG1 4.28Å; V329-I339 HydrophobicContact CG2-CG1 4.14Å; V329-I339 HydrophobicContact CG2-CG2 4.38Å; I339-L347 HydrophobicContact CG2-CD1 4.35Å; I339-L347 WeakPolarHBondContact O-CA 3.42Å; I339-L347 WeakPolarHBondContact O-CB 3.36Å; I339-L347 PolarHBondContact O-N 3.49Å; I339-R348 HydrophobicContact CB-CB 4.15Å; I339-R348 HydrophobicContact CD1-CB 4.22Å; I339-R348 HydrophobicContact CG1-CB 4.28Å; I339-R348 PolarHBondContact N-O 3.49Å; I339-R348 PolarHBondContact O-N 2.97Å; I339-L350 HydrophobicContact CD1-CD1 4.04Å; I339-L350 HydrophobicContact CD1-CD2 4.44Å; I339-L350 HydrophobicContact CD1-CG 4.33Å; I339-I371 HydrophobicContact CD1-CD1 3.79Å; I339-T385 WeakPolarHBondContact CD1-O 3.43Å
340H98.7Very high95.8Very high1 Ų138 Ų381%0.00522%0.22CC..EExtended strand (participates in β ladder)trans-111.2158.9171.9-61.579.7000111.1L309 I310 L327 V328 D345L309-H340 HydrophobicContact CD1-CB 4.04Å; L309-H340 HydrophobicContact CD2-CB 4.08Å; L309-H340 HydrophobicContact CG-CB 4.45Å; I310-H340 PolarHBondContact O-NE2 3.34Å; L327-H340 WeakPolarHBondContact CA-O 3.38Å; V328-H340 PolarHBondContact N-O 3.06Å; V328-H340 PolarHBondContact O-N 2.92Å; H340-D345 CarbonylContact C-O 3.18Å; H340-D345 WeakPolarHBondContact CA-O 3.49Å
341T98.2Very high95.3Very high19 Ų1945.5 Ų45.512%0.11725%0.248CC..EExtended strand (participates in β ladder)trans-73.7160.4162.566.40000110.3G326 Q343 G344 D345 L347G326-T341 CarbonylContact O-C 3.59Å; G326-T341 VanDerWaalsContact O-CA 3.3Å; G326-T341 WeakPolarHBondContact O-CA 3.47Å; T341-Q343 PolarHBondContact O-N 3.22Å; T341-Q343 VanDerWaalsContact O-N 3.09Å; T341-Q343 PolarHBondContact OG1-N 3.19Å; T341-G344 PolarHBondContact O-N 3.29Å; T341-G344 VanDerWaalsContact O-N 3.13Å; T341-G344 PolarHBondContact OG1-N 3.23Å; T341-D345 HydrophobicContact CG2-CB 4.02Å; T341-D345 PolarHBondContact N-O 3.39Å; T341-D345 WeakPolarHBondContact OG1-CB 2.98Å; T341-D345 PolarHBondContact OG1-N 3.14Å; T341-D345 PolarHBondContact OG1-OD2 2.82Å; T341-D345 VanDerWaalsContact OG1-OD2 3.13Å; T341-L347 HydrophobicContact CG2-CD1 3.75Å; T341-L347 HydrophobicContact CG2-CD2 3.74Å; T341-L347 HydrophobicContact CG2-CG 3.8Å
342T97Very high94.7Very high6 Ų646.1 Ų46.14%0.03725%0.252CS..THydrogen-bonded Turntrans-64.2-6.7168.347.40000114.1F270 L282 G326 V328F270-T342 HydrophobicContact CD2-CG2 4.08Å; F270-T342 HydrophobicContact CE2-CG2 3.92Å; L282-T342 HydrophobicContact CD2-CG2 4.12Å; L282-T342 WeakPolarHBondContact CD2-O 3.15Å; G326-T342 PolarHBondContact O-N 3.17Å; V328-T342 HydrophobicContact CG2-CG2 4.33Å
343Q96.2Very high93.9Very high127 Ų12749 Ų4959%0.59328%0.282SS*.THydrogen-bonded Turntrans-96.3-13.7178-68.56921.200112.1T341T341-Q343 PolarHBondContact O-N 3.22Å; T341-Q343 VanDerWaalsContact O-N 3.09Å; T341-Q343 PolarHBondContact OG1-N 3.19Å
344G96.7Very high92.9Very high26 Ų2649.6 Ų49.627%0.26830%0.303SS..SBendtrans113.2-5.7177.200000115.6T341 L346T341-G344 PolarHBondContact O-N 3.29Å; T341-G344 VanDerWaalsContact O-N 3.13Å; T341-G344 PolarHBondContact OG1-N 3.23Å; G344-L346 PolarHBondContact O-N 3.41Å
345D98.2Very high92.3Very high99 Ų9950.1 Ų50.153%0.52930%0.295SS..  trans-76.9127.1-175.7-52-61.7000111H340 T341 L347H340-D345 CarbonylContact C-O 3.18Å; H340-D345 WeakPolarHBondContact CA-O 3.49Å; T341-D345 HydrophobicContact CG2-CB 4.02Å; T341-D345 PolarHBondContact N-O 3.39Å; T341-D345 WeakPolarHBondContact OG1-CB 2.98Å; T341-D345 PolarHBondContact OG1-N 3.14Å; T341-D345 PolarHBondContact OG1-OD2 2.82Å; T341-D345 VanDerWaalsContact OG1-OD2 3.13Å; D345-L347 PolarHBondContact O-N 3.25Å
346L98.3Very high91.7Very high92 Ų9255.4 Ų55.448%0.48232%0.317SS..EExtended strand (participates in β ladder)trans-74116.2171.9176.261.6000110L338 G344L338-L346 HydrophobicContact CB-CD1 3.93Å; L338-L346 HydrophobicContact CD1-CD1 4.18Å; L338-L346 HydrophobicContact CD2-CD1 4.14Å; L338-L346 HydrophobicContact CG-CD1 4.3Å; G344-L346 PolarHBondContact O-N 3.41Å
347L97.8Very high91Very high70 Ų7057.6 Ų57.637%0.36633%0.325SS..EExtended strand (participates in β ladder)trans-93.9-46.7-179.4-60.3-178.6000112.6L327 I339 T341 D345L327-L347 HydrophobicContact CD2-CD1 3.65Å; I339-L347 HydrophobicContact CG2-CD1 4.35Å; I339-L347 WeakPolarHBondContact O-CA 3.42Å; I339-L347 WeakPolarHBondContact O-CB 3.36Å; I339-L347 PolarHBondContact O-N 3.49Å; T341-L347 HydrophobicContact CG2-CD1 3.75Å; T341-L347 HydrophobicContact CG2-CD2 3.74Å; T341-L347 HydrophobicContact CG2-CG 3.8Å; D345-L347 PolarHBondContact O-N 3.25Å
348R96.3Very high89.9Confident129 Ų12965.2 Ų65.249%0.48735%0.354SS..EExtended strand (participates in β ladder)trans-147.5153.9-169.8-62.8-66.5-178.7-95.20.7112.4L338 I339 L350 S386L338-R348 WeakPolarHBondContact CA-O 3.28Å; I339-R348 HydrophobicContact CB-CB 4.15Å; I339-R348 HydrophobicContact CD1-CB 4.22Å; I339-R348 HydrophobicContact CG1-CB 4.28Å; I339-R348 PolarHBondContact N-O 3.49Å; I339-R348 PolarHBondContact O-N 2.97Å; R348-L350 HydrophobicContact CB-CD2 4.03Å; R348-S386 PolarHBondContact NE-O 2.82Å
349C94.9Very high89.5Confident60 Ų6065.9 Ų65.941%0.40536%0.359SS..EExtended strand (participates in β ladder)trans-124.6109.7169.7170.90000108.3A336 L337 L338 R351A336-C349 WeakPolarHBondContact CB-SG 3.32Å; L337-C349 CarbonylContact O-C 3.09Å; L337-C349 WeakPolarHBondContact O-CA 3.47Å; L338-C349 HydrophobicContact CD2-CB 3.68Å; C349-R351 PolarHBondContact SG-NH1 2.9Å
350L93.4Very high89.4Confident5 Ų565.8 Ų65.83%0.02636%0.359CS..EExtended strand (participates in β ladder)trans-95.8124.8-179.1-43.6-170.4000109.9A336 L337 I339 R348 I371 F383A336-L350 WeakPolarHBondContact CB-O 3.38Å; L337-L350 HydrophobicContact CB-CB 4.15Å; L337-L350 HydrophobicContact CB-CG 4.49Å; L337-L350 PolarHBondContact N-O 2.85Å; L337-L350 PolarHBondContact O-N 2.68Å; I339-L350 HydrophobicContact CD1-CD1 4.04Å; I339-L350 HydrophobicContact CD1-CD2 4.44Å; I339-L350 HydrophobicContact CD1-CG 4.33Å; R348-L350 HydrophobicContact CB-CD2 4.03Å; L350-I371 HydrophobicContact CD1-CD1 4.04Å; L350-F383 HydrophobicContact CB-CD1 4.42Å; L350-F383 HydrophobicContact CB-CE1 4.44Å; L350-F383 HydrophobicContact CD1-CB 3.92Å; L350-F383 HydrophobicContact CD1-CD1 4.27Å; L350-F383 HydrophobicContact CD1-CG 4.06Å
351R89.1Confident89.2Confident159 Ų15969.2 Ų69.260%0.637%0.372SS*.  trans-126.3140.9168.8-68.8-174.3171.298.61.5108.4A336 C349 G353A336-R351 HydrophobicContact CB-CG 3.71Å; C349-R351 PolarHBondContact SG-NH1 2.9Å; R351-G353 VanDerWaalsContact C-N 3.34Å; R351-G353 PolarHBondContact O-N 3.33Å
352P83.4Confident89.1Confident12 Ų1268.5 Ų68.58%0.07837%0.367CS..  trans-67.197.1169.228.5-30.7000107.8G354 L355 F357 Y375 F383P352-G354 PolarHBondContact O-N 2.9Å; P352-L355 HydrophobicContact CB-CB 4.17Å; P352-L355 HydrophobicContact CB-CD1 4.14Å; P352-L355 PolarHBondContact O-N 3.24Å; P352-F357 HydrophobicContact CG-CD2 4.32Å; P352-Y375 HydrophobicContact CG-CE1 4.33Å; P352-F383 HydrophobicContact CB-CZ 4.27Å
353G78Confident89.2Confident62 Ų6268.4 Ų68.464%0.63937%0.367SS*.THydrogen-bonded Turntrans-58.1130.4-172.500000112.3R351 L355R351-G353 VanDerWaalsContact C-N 3.34Å; R351-G353 PolarHBondContact O-N 3.33Å; G353-L355 VanDerWaalsContact C-N 3.25Å; G353-L355 PolarHBondContact O-N 2.82Å
354G73.3Confident89.2Confident86 Ų8663.1 Ų63.189%0.88734%0.342SS*.THydrogen-bonded Turntrans75.45.517800000115.4P352P352-G354 PolarHBondContact O-N 2.9Å
355L78Confident89.3Confident57 Ų5762.2 Ų62.230%0.29833%0.331SS..  trans-114.9134.9-178.3-58.4175.9000110.4P352 G353 F357 H392P352-L355 HydrophobicContact CB-CB 4.17Å; P352-L355 HydrophobicContact CB-CD1 4.14Å; P352-L355 PolarHBondContact O-N 3.24Å; G353-L355 VanDerWaalsContact C-N 3.25Å; G353-L355 PolarHBondContact O-N 2.82Å; L355-F357 VanDerWaalsContact C-N 3.33Å; L355-F357 HydrophobicContact CB-CD1 4.45Å; L355-F357 HydrophobicContact CB-CD2 3.88Å; L355-F357 HydrophobicContact CB-CE1 4.01Å; L355-F357 HydrophobicContact CB-CE2 3.42Å; L355-F357 VanDerWaalsContact CB-CE2 3.42Å; L355-F357 HydrophobicContact CB-CG 4.39Å; L355-F357 HydrophobicContact CB-CZ 3.49Å; L355-F357 VanDerWaalsContact CB-CZ 3.49Å; L355-F357 HydrophobicContact CD1-CD2 4.44Å; L355-F357 HydrophobicContact CD1-CE2 3.37Å; L355-F357 HydrophobicContact CD1-CZ 3.58Å; L355-F357 HydrophobicContact CD2-CE1 4.44Å; L355-F357 HydrophobicContact CD2-CE2 4.36Å; L355-F357 HydrophobicContact CD2-CZ 3.78Å; L355-F357 HydrophobicContact CG-CE2 3.85Å; L355-F357 HydrophobicContact CG-CZ 3.77Å; L355-F357 PolarHBondContact O-N 3.23Å; L355-H392 HydrophobicContact CD1-CB 4.42Å
356D75.7Confident89.1Confident136 Ų13657.8 Ų57.873%0.72731%0.308SS*.  trans-86.68.3-171.6-83.1-38.3000114.9R358D356-R358 PolarHBondContact O-N 3.04Å; D356-R358 PolarHBondContact O-NH1 3.38Å; D356-R358 IonicContact OD1-NH1 3.97Å
357F75.5Confident88.7Confident55 Ų5555.9 Ų55.924%0.24129%0.294CS..  trans-72130.4-176.6-16.4-57.8000111.1P352 L355 N379 H392P352-F357 HydrophobicContact CG-CD2 4.32Å; L355-F357 VanDerWaalsContact C-N 3.33Å; L355-F357 HydrophobicContact CB-CD1 4.45Å; L355-F357 HydrophobicContact CB-CD2 3.88Å; L355-F357 HydrophobicContact CB-CE1 4.01Å; L355-F357 HydrophobicContact CB-CE2 3.42Å; L355-F357 VanDerWaalsContact CB-CE2 3.42Å; L355-F357 HydrophobicContact CB-CG 4.39Å; L355-F357 HydrophobicContact CB-CZ 3.49Å; L355-F357 VanDerWaalsContact CB-CZ 3.49Å; L355-F357 HydrophobicContact CD1-CD2 4.44Å; L355-F357 HydrophobicContact CD1-CE2 3.37Å; L355-F357 HydrophobicContact CD1-CZ 3.58Å; L355-F357 HydrophobicContact CD2-CE1 4.44Å; L355-F357 HydrophobicContact CD2-CE2 4.36Å; L355-F357 HydrophobicContact CD2-CZ 3.78Å; L355-F357 HydrophobicContact CG-CE2 3.85Å; L355-F357 HydrophobicContact CG-CZ 3.77Å; L355-F357 PolarHBondContact O-N 3.23Å; F357-N379 HydrophobicContact CD2-CB 4.03Å; F357-N379 WeakPolarHBondContact CE1-OD1 3.06Å; F357-N379 HydrophobicContact CE2-CB 4.14Å; F357-N379 WeakPolarHBondContact CE2-OD1 3.34Å; F357-N379 HydrophobicContact CG-CB 4.36Å; F357-N379 WeakPolarHBondContact CZ-OD1 3.31Å; F357-H392 AromaticContact CE2-CD2 3.91Å; F357-H392 AromaticContact CE2-NE2 3.5Å; F357-H392 AromaticContact CZ-CE1 3.61Å; F357-H392 AromaticContact CZ-NE2 3.41Å; F357-H392 WeakPolarHBondContact CZ-NE2 3.28Å
358R73.2Confident88.4Confident159 Ų15957.5 Ų57.560%0.630%0.3SS*.  trans-90.4-49.9-163.2-64.3-79.7-164.9-101.73113.7G334 G335 D356G334-R358 CarbonylContact C-O 3.6Å; G334-R358 WeakPolarHBondContact CA-O 3.25Å; G335-R358 PolarHBondContact N-O 2.9Å; D356-R358 PolarHBondContact O-N 3.04Å; D356-R358 PolarHBondContact O-NH1 3.38Å; D356-R358 IonicContact OD1-NH1 3.97Å
359S90.1Very high88.4Confident21 Ų2152.7 Ų52.715%0.14729%0.286CS..  trans-117.2107.9-164.1-51.50000113.1G334 R361 Y375 D376G334-S359 PolarHBondContact N-OG 2.88Å; S359-R361 PolarHBondContact O-N 3.33Å; S359-Y375 WeakPolarHBondContact O-CA 3.49Å; S359-D376 VanDerWaalsContact CB-OD2 3.28Å; S359-D376 WeakPolarHBondContact CB-OD2 3.46Å; S359-D376 PolarHBondContact N-OD2 2.92Å
360P95.1Very high88.5Confident1 Ų152.4 Ų52.41%0.00628%0.278CS..  trans-62.6125.3164.326.8-35.1000110.1S317 A331 S332 G335 L337 V373 Y375S317-P360 WeakPolarHBondContact CB-O 3.34Å; S317-P360 PolarHBondContact OG-O 2.91Å; A331-P360 HydrophobicContact CB-CB 3.85Å; A331-P360 HydrophobicContact CB-CG 3.64Å; S332-P360 WeakPolarHBondContact O-CD 3.21Å; G335-P360 WeakPolarHBondContact O-CD 3.37Å; L337-P360 HydrophobicContact CD1-CB 3.75Å; L337-P360 HydrophobicContact CD1-CG 3.9Å; L337-P360 HydrophobicContact CG-CB 4.5Å; P360-V373 HydrophobicContact CB-CG1 3.78Å; P360-Y375 HydrophobicContact CB-CD1 3.98Å; P360-Y375 HydrophobicContact CB-CE1 3.69Å; P360-Y375 HydrophobicContact CG-CE1 4.17Å
361R94.9Very high88.7Confident72 Ų7252.1 Ų52.127%0.27228%0.276SS..  trans-106.4-37.5-174.4-63.7-166.9-63.6124.14.6113.7S359 C374 Y375 D376 I399S359-R361 PolarHBondContact O-N 3.33Å; R361-C374 PolarHBondContact N-O 2.78Å; R361-C374 PolarHBondContact NH2-SG 3.29Å; R361-C374 VanDerWaalsContact NH2-SG 3.38Å; R361-Y375 PolarHBondContact NE-O 2.61Å; R361-Y375 PolarHBondContact NH2-O 2.86Å; R361-D376 WeakPolarHBondContact CD-OD1 3.35Å; R361-D376 IonicContact NE-OD1 3.86Å; R361-I399 PolarHBondContact NH1-O 3.26Å; R361-I399 PolarHBondContact NH2-O 2.98Å
362I97.2Very high89.1Confident4 Ų444.7 Ų44.72%0.02125%0.248CC..EExtended strand (participates in β ladder)trans-138.1136.8-177.2-51.5169.4000108.6W212 V373 C374 I399 M402W212-I362 HydrophobicContact CH2-CG2 4.46Å; W212-I362 HydrophobicContact CZ2-CG1 4.32Å; W212-I362 HydrophobicContact CZ2-CG2 3.93Å; I362-V373 WeakPolarHBondContact O-CA 3.19Å; I362-C374 HydrophobicContact CB-CB 4.1Å; I362-C374 PolarHBondContact N-O 3.41Å; I362-C374 PolarHBondContact O-N 3.28Å; I362-I399 HydrophobicContact CD1-CG2 3.78Å; I362-M402 HydrophobicContact CB-SD 3.95Å; I362-M402 HydrophobicContact CD1-CG 4.07Å; I362-M402 HydrophobicContact CD1-SD 4.13Å; I362-M402 HydrophobicContact CG2-CB 3.98Å; I362-M402 HydrophobicContact CG2-CG 4.08Å; I362-M402 HydrophobicContact CG2-SD 3.76Å
363L97.3Very high89.8Confident5 Ų544.1 Ų44.13%0.02625%0.245CC..EExtended strand (participates in β ladder)trans-130.4127.7-174.5171.766.1000109.6C318 H320 V329 L337 I371 V373C318-L363 HydrophobicContact CB-CB 4.46Å; C318-L363 VanDerWaalsContact SG-CB 3.58Å; H320-L363 HydrophobicContact CB-CD2 3.81Å; H320-L363 HydrophobicContact CB-CG 4Å; V329-L363 HydrophobicContact CB-CD2 3.86Å; V329-L363 HydrophobicContact CG1-CD1 3.98Å; V329-L363 HydrophobicContact CG1-CD2 3.62Å; V329-L363 HydrophobicContact CG1-CG 4.4Å; V329-L363 VanDerWaalsContact O-CD2 3.28Å; V329-L363 WeakPolarHBondContact O-CD2 3.36Å; L337-L363 HydrophobicContact CD2-CD1 3.73Å; L363-I371 HydrophobicContact CD1-CG2 3.33Å; L363-V373 HydrophobicContact CD1-CG2 4.2Å
364L98Very high90.7Very high15 Ų1541.1 Ų41.18%0.07921%0.214CC..EExtended strand (participates in β ladder)trans-124.6144.4169.4-57.7176.9000108.9I371 V372 M402 L404 F411L364-I371 CarbonylContact O-C 3.53Å; L364-I371 WeakPolarHBondContact O-CA 3.45Å; L364-V372 HydrophobicContact CB-CB 4.36Å; L364-V372 PolarHBondContact N-O 3.37Å; L364-V372 PolarHBondContact O-N 3.38Å; L364-M402 HydrophobicContact CD1-CB 3.88Å; L364-M402 HydrophobicContact CD1-CE 3.93Å; L364-M402 HydrophobicContact CG-CB 4.42Å; L364-L404 HydrophobicContact CB-CB 4.49Å; L364-L404 HydrophobicContact CD1-CB 4.15Å; L364-L404 HydrophobicContact CD1-CD1 4.29Å; L364-F411 HydrophobicContact CD1-CB 3.89Å
365M97.2Very high91.7Very high8 Ų837.2 Ų37.24%0.03917%0.173CC..EExtended strand (participates in β ladder)trans-129.9131.9169.8-167.5173.578.300110V329 F370 I371 T385 L404V329-M365 HydrophobicContact CG2-SD 3.76Å; M365-F370 CarbonylContact C-O 3.44Å; M365-F370 VanDerWaalsContact CA-O 3.27Å; M365-F370 WeakPolarHBondContact CA-O 3.44Å; M365-I371 HydrophobicContact CB-CG1 4.38Å; M365-I371 HydrophobicContact CG-CG1 3.81Å; M365-I371 HydrophobicContact SD-CD1 4.37Å; M365-I371 HydrophobicContact SD-CG1 3.98Å; M365-T385 HydrophobicContact SD-CG2 3.82Å; M365-L404 WeakPolarHBondContact O-CD2 3.34Å
366S94.8Very high92.3Very high5 Ų536.9 Ų36.94%0.03517%0.171CC..  trans-84.4161.6173.374.50000111.5E368 C369 F370 L404S366-E368 PolarHBondContact O-N 2.97Å; S366-E368 PolarHBondContact OG-N 2.59Å; S366-C369 PolarHBondContact O-N 2.93Å; S366-F370 PolarHBondContact N-O 2.89Å; S366-F370 WeakPolarHBondContact OG-CB 3.26Å; S366-F370 PolarHBondContact OG-N 2.91Å; S366-F370 VanDerWaalsContact OG-N 3.14Å; S366-L404 VanDerWaalsContact CA-CD2 3.48Å
367R90.8Very high93Very high52 Ų5237.2 Ų37.220%0.19617%0.173CC..THydrogen-bonded Turntrans-63-27.3171.3-63.7-178.867.7-157.8-2.7112.2E324 H325 C369E324-R367 IonicContact OE1-CZ 2.66Å; E324-R367 IonicContact OE1-NE 3.25Å; E324-R367 PolarHBondContact OE1-NE 3.2Å; E324-R367 IonicContact OE1-NH2 3.79Å; E324-R367 PolarHBondContact OE1-NH2 3.05Å; E324-R367 IonicContact OE2-CZ 3.75Å; E324-R367 IonicContact OE2-NE 3.99Å; E324-R367 PolarHBondContact OE2-NE 3.46Å; E324-R367 IonicContact OE2-NH2 3.73Å; E324-R367 PolarHBondContact OE2-NH2 2.96Å; H325-R367 PolarHBondContact CE1-O 2.77Å; H325-R367 PolarHBondContact NE2-O 2.95Å; R367-C369 PolarHBondContact O-N 2.87Å; R367-C369 VanDerWaalsContact O-N 3.11Å
368E91.5Very high93.7Very high104 Ų10434.9 Ų34.949%0.48616%0.164SC..THydrogen-bonded Turntrans-7815.8173.3-56.4-63.7166.200112.9R89 S366 F370R89-E368 IonicContact NE-OE1 3.35Å; R89-E368 IonicContact NH2-OE1 3.08Å; S366-E368 PolarHBondContact O-N 2.97Å; S366-E368 PolarHBondContact OG-N 2.59Å; E368-F370 VanDerWaalsContact C-N 3.28Å; E368-F370 HydrophobicContact CB-CD2 3.9Å; E368-F370 HydrophobicContact CB-CE2 3.98Å; E368-F370 PolarHBondContact O-N 3.36Å
369C95Very high94.8Very high28 Ų2827.9 Ų27.919%0.18914%0.139CC..SBendtrans62.328.5175.7-72.80000115.1H325 S366 R367 T385H325-C369 PolarHBondContact CD2-SG 2.92Å; S366-C369 PolarHBondContact O-N 2.93Å; R367-C369 PolarHBondContact O-N 2.87Å; R367-C369 VanDerWaalsContact O-N 3.11Å; C369-T385 HydrophobicContact CB-CG2 3.68Å; C369-T385 WeakPolarHBondContact CB-OG1 3.49Å; C369-T385 PolarHBondContact O-N 2.92Å; C369-T385 VanDerWaalsContact O-N 3.11Å
370F97.4Very high95Very high54 Ų5426.9 Ų26.924%0.23713%0.132CC..EExtended strand (participates in β ladder)trans-92.1134.2167.2-65.8-67.7000110.6M365 S366 E368 L382 F383 T384 I390 V425 L426M365-F370 CarbonylContact C-O 3.44Å; M365-F370 VanDerWaalsContact CA-O 3.27Å; M365-F370 WeakPolarHBondContact CA-O 3.44Å; S366-F370 PolarHBondContact N-O 2.89Å; S366-F370 WeakPolarHBondContact OG-CB 3.26Å; S366-F370 PolarHBondContact OG-N 2.91Å; S366-F370 VanDerWaalsContact OG-N 3.14Å; E368-F370 VanDerWaalsContact C-N 3.28Å; E368-F370 HydrophobicContact CB-CD2 3.9Å; E368-F370 HydrophobicContact CB-CE2 3.98Å; E368-F370 PolarHBondContact O-N 3.36Å; F370-L382 HydrophobicContact CB-CD1 3.94Å; F370-L382 HydrophobicContact CD1-CD1 4.29Å; F370-L382 HydrophobicContact CG-CD1 4.41Å; F370-F383 WeakPolarHBondContact CA-O 3.42Å; F370-T384 HydrophobicContact CE1-CG2 4.41Å; F370-I390 HydrophobicContact CD1-CD1 3.61Å; F370-I390 HydrophobicContact CE1-CD1 3.47Å; F370-I390 VanDerWaalsContact CE1-CD1 3.47Å; F370-V425 HydrophobicContact CB-CG1 4.28Å; F370-L426 HydrophobicContact CD1-CD2 4.23Å; F370-L426 HydrophobicContact CD2-CD2 4.1Å; F370-L426 HydrophobicContact CE1-CD2 3.87Å; F370-L426 HydrophobicContact CE2-CD2 3.74Å; F370-L426 HydrophobicContact CG-CD2 4.34Å; F370-L426 HydrophobicContact CZ-CD2 3.62Å
371I97.9Very high95.1Very high0 Ų026.8 Ų26.80%013%0.131CC..EExtended strand (participates in β ladder)trans-111.6115.5179.3-61.4169.1000108.3V329 L337 I339 L350 L363 L364 M365 V373 L382 F383 T385V329-I371 HydrophobicContact CG1-CD1 4.32Å; V329-I371 HydrophobicContact CG2-CD1 4.21Å; L337-I371 HydrophobicContact CD2-CG2 4.28Å; I339-I371 HydrophobicContact CD1-CD1 3.79Å; L350-I371 HydrophobicContact CD1-CD1 4.04Å; L363-I371 HydrophobicContact CD1-CG2 3.33Å; L364-I371 CarbonylContact O-C 3.53Å; L364-I371 WeakPolarHBondContact O-CA 3.45Å; M365-I371 HydrophobicContact CB-CG1 4.38Å; M365-I371 HydrophobicContact CG-CG1 3.81Å; M365-I371 HydrophobicContact SD-CD1 4.37Å; M365-I371 HydrophobicContact SD-CG1 3.98Å; I371-V373 HydrophobicContact CG2-CG2 3.74Å; I371-L382 CarbonylContact O-C 3.53Å; I371-L382 WeakPolarHBondContact O-CA 3.24Å; I371-F383 HydrophobicContact CB-CB 4.25Å; I371-F383 PolarHBondContact N-O 2.81Å; I371-F383 PolarHBondContact O-N 2.9Å; I371-T385 HydrophobicContact CD1-CG2 4.03Å; I371-T385 HydrophobicContact CG1-CG2 4.33Å
372V98Very high95.2Very high2 Ų223.4 Ų23.41%0.01212%0.118CC..EExtended strand (participates in β ladder)trans-98.5127.3172.4-1750000108.5L364 C381 L382 M402 F411 V425 L428L364-V372 HydrophobicContact CB-CB 4.36Å; L364-V372 PolarHBondContact N-O 3.37Å; L364-V372 PolarHBondContact O-N 3.38Å; V372-C381 WeakPolarHBondContact CA-O 3.49Å; V372-L382 HydrophobicContact CG2-CD1 3.92Å; V372-M402 HydrophobicContact CG1-CE 3.86Å; V372-F411 HydrophobicContact CG1-CE1 4.26Å; V372-F411 HydrophobicContact CG1-CZ 4.31Å; V372-V425 HydrophobicContact CG2-CG1 3.85Å; V372-V425 HydrophobicContact CG2-CG2 4.43Å; V372-L428 HydrophobicContact CG1-CD2 4.22Å
373V97.2Very high95.2Very high0 Ų023.2 Ų23.20%012%0.118CC..EExtended strand (participates in β ladder)trans-124.9128-178.2-166.80000109.4L337 P360 I362 L363 I371 Y375 L380 C381 F383L337-V373 HydrophobicContact CD1-CG1 4.13Å; L337-V373 HydrophobicContact CD1-CG2 4.46Å; L337-V373 HydrophobicContact CD2-CB 4.43Å; L337-V373 HydrophobicContact CD2-CG1 4.13Å; L337-V373 HydrophobicContact CD2-CG2 3.4Å; L337-V373 VanDerWaalsContact CD2-CG2 3.4Å; P360-V373 HydrophobicContact CB-CG1 3.78Å; I362-V373 WeakPolarHBondContact O-CA 3.19Å; L363-V373 HydrophobicContact CD1-CG2 4.2Å; I371-V373 HydrophobicContact CG2-CG2 3.74Å; V373-Y375 HydrophobicContact CB-CD2 4.21Å; V373-Y375 HydrophobicContact CB-CE2 3.62Å; V373-Y375 HydrophobicContact CG1-CD2 3.83Å; V373-Y375 HydrophobicContact CG1-CE1 4.36Å; V373-Y375 HydrophobicContact CG1-CE2 3.36Å; V373-Y375 HydrophobicContact CG1-CG 4.49Å; V373-L380 WeakPolarHBondContact O-CA 3.21Å; V373-C381 PolarHBondContact N-O 3.14Å; V373-C381 PolarHBondContact O-N 2.84Å; V373-F383 HydrophobicContact CG2-CD2 3.88Å; V373-F383 HydrophobicContact CG2-CE2 3.99Å
374C96.4Very high95.1Very high0 Ų024.2 Ų24.20%012%0.124CC..EExtended strand (participates in β ladder)trans-100.7120.8167.3-177.20000109.6R361 I362 L380 I399 M402R361-C374 PolarHBondContact N-O 2.78Å; R361-C374 PolarHBondContact NH2-SG 3.29Å; R361-C374 VanDerWaalsContact NH2-SG 3.38Å; I362-C374 HydrophobicContact CB-CB 4.1Å; I362-C374 PolarHBondContact N-O 3.41Å; I362-C374 PolarHBondContact O-N 3.28Å; C374-L380 HydrophobicContact CB-CD2 3.8Å; C374-I399 HydrophobicContact CB-CG2 4.48Å; C374-M402 HydrophobicContact CB-SD 3.55Å; C374-M402 VanDerWaalsContact CB-SD 3.55Å
375Y95.2Very high95Very high3 Ų325.1 Ų25.11%0.01213%0.13CC..  trans-97-172173.5-66.1-97.5000110.2L337 P352 S359 P360 R361 V373 N379 C381 F383L337-Y375 HydrophobicContact CD1-CE1 4.38Å; L337-Y375 WeakPolarHBondContact CD1-OH 3.05Å; P352-Y375 HydrophobicContact CG-CE1 4.33Å; S359-Y375 WeakPolarHBondContact O-CA 3.49Å; P360-Y375 HydrophobicContact CB-CD1 3.98Å; P360-Y375 HydrophobicContact CB-CE1 3.69Å; P360-Y375 HydrophobicContact CG-CE1 4.17Å; R361-Y375 PolarHBondContact NE-O 2.61Å; R361-Y375 PolarHBondContact NH2-O 2.86Å; V373-Y375 HydrophobicContact CB-CD2 4.21Å; V373-Y375 HydrophobicContact CB-CE2 3.62Å; V373-Y375 HydrophobicContact CG1-CD2 3.83Å; V373-Y375 HydrophobicContact CG1-CE1 4.36Å; V373-Y375 HydrophobicContact CG1-CE2 3.36Å; V373-Y375 HydrophobicContact CG1-CG 4.49Å; Y375-N379 PolarHBondContact N-O 3.47Å; Y375-C381 HydrophobicContact CE2-CB 3.96Å; Y375-F383 HydrophobicContact CE2-CE2 4.46Å
376D91Very high94.9Very high50 Ų5028.6 Ų28.627%0.26716%0.155SC..G310 helixtrans-61.3159169.9-57.9-41.9000111.6S359 R361 G378 N379S359-D376 VanDerWaalsContact CB-OD2 3.28Å; S359-D376 WeakPolarHBondContact CB-OD2 3.46Å; S359-D376 PolarHBondContact N-OD2 2.92Å; R361-D376 WeakPolarHBondContact CD-OD1 3.35Å; R361-D376 IonicContact NE-OD1 3.86Å; D376-G378 PolarHBondContact O-N 3.33Å; D376-G378 VanDerWaalsContact O-N 3.13Å; D376-N379 WeakPolarHBondContact O-CB 3.44Å; D376-N379 PolarHBondContact O-N 2.93Å; D376-N379 PolarHBondContact O-ND2 3.13Å
377D89.9Confident94.7Very high144 Ų14429.9 Ų29.977%0.7717%0.169SC*.G310 helixtrans53.735.2173.9-52.2-38.1000115.1N379D377-N379 PolarHBondContact O-N 2.95Å
378G90.5Very high94.9Very high5 Ų536 Ų365%0.05219%0.192CC..G310 helixtrans7213.3174.600000114.7D376 L380 T395D376-G378 PolarHBondContact O-N 3.33Å; D376-G378 VanDerWaalsContact O-N 3.13Å; G378-L380 PolarHBondContact O-N 2.76Å; G378-T395 WeakPolarHBondContact CA-O 3.17Å; G378-T395 WeakPolarHBondContact O-CG2 3.35Å; G378-T395 PolarHBondContact O-N 2.95Å
379N94.5Very high95Very high12 Ų1233.8 Ų33.86%0.06418%0.184CC..EExtended strand (participates in β ladder)trans-71.6113.8176.9-73.5-79.6000110.6F357 Y375 D376 D377 H392 V394F357-N379 HydrophobicContact CD2-CB 4.03Å; F357-N379 WeakPolarHBondContact CE1-OD1 3.06Å; F357-N379 HydrophobicContact CE2-CB 4.14Å; F357-N379 WeakPolarHBondContact CE2-OD1 3.34Å; F357-N379 HydrophobicContact CG-CB 4.36Å; F357-N379 WeakPolarHBondContact CZ-OD1 3.31Å; Y375-N379 PolarHBondContact N-O 3.47Å; D376-N379 WeakPolarHBondContact O-CB 3.44Å; D376-N379 PolarHBondContact O-N 2.93Å; D376-N379 PolarHBondContact O-ND2 3.13Å; D377-N379 PolarHBondContact O-N 2.95Å; N379-H392 PolarHBondContact OD1-NE2 3.5Å; N379-V394 WeakPolarHBondContact OD1-CG2 3.32Å
380L96.2Very high95Very high0 Ų036 Ų360%019%0.192CC..EExtended strand (participates in β ladder)trans-105.3127.3173.7-71.4171.3000109.7V373 C374 G378 H392 V393 T395 I399 M402 F411 Y423 L428V373-L380 WeakPolarHBondContact O-CA 3.21Å; C374-L380 HydrophobicContact CB-CD2 3.8Å; G378-L380 PolarHBondContact O-N 2.76Å; L380-H392 WeakPolarHBondContact O-CA 3.35Å; L380-V393 PolarHBondContact N-O 3.16Å; L380-V393 PolarHBondContact O-N 3.12Å; L380-T395 HydrophobicContact CD1-CG2 3.98Å; L380-T395 HydrophobicContact CG-CG2 4.4Å; L380-I399 HydrophobicContact CD1-CD1 3.99Å; L380-I399 HydrophobicContact CD2-CD1 3.83Å; L380-I399 HydrophobicContact CG-CD1 4.09Å; L380-M402 HydrophobicContact CD2-CE 4.09Å; L380-M402 HydrophobicContact CD2-SD 4.48Å; L380-F411 HydrophobicContact CD1-CE2 4.47Å; L380-F411 HydrophobicContact CD1-CZ 4.22Å; L380-Y423 HydrophobicContact CD1-CD1 4.43Å; L380-Y423 HydrophobicContact CD1-CE1 4.13Å; L380-L428 HydrophobicContact CB-CD1 4.3Å
381C95.9Very high94.9Very high0 Ų037.1 Ų37.10%020%0.197CC..EExtended strand (participates in β ladder)trans-121.7142.8174.4-64.20000111V372 V373 Y375 F383 L389 K391V372-C381 WeakPolarHBondContact CA-O 3.49Å; V373-C381 PolarHBondContact N-O 3.14Å; V373-C381 PolarHBondContact O-N 2.84Å; Y375-C381 HydrophobicContact CE2-CB 3.96Å; C381-F383 HydrophobicContact CB-CD2 4.06Å; C381-F383 HydrophobicContact CB-CE2 3.36Å; C381-F383 HydrophobicContact CB-CZ 3.96Å; C381-L389 HydrophobicContact CB-CD1 3.87Å; C381-K391 CarbonylContact C-O 3.54Å; C381-K391 WeakPolarHBondContact CA-O 3.37Å
382L97.2Very high94.8Very high0 Ų040.1 Ų40.10%021%0.211CC..EExtended strand (participates in β ladder)trans-112.8118.9172.8179.270.5000108.8F370 I371 V372 I390 K391 V425 L426 L428F370-L382 HydrophobicContact CB-CD1 3.94Å; F370-L382 HydrophobicContact CD1-CD1 4.29Å; F370-L382 HydrophobicContact CG-CD1 4.41Å; I371-L382 CarbonylContact O-C 3.53Å; I371-L382 WeakPolarHBondContact O-CA 3.24Å; V372-L382 HydrophobicContact CG2-CD1 3.92Å; L382-I390 HydrophobicContact CB-CB 4.44Å; L382-I390 HydrophobicContact CD2-CB 3.94Å; L382-I390 HydrophobicContact CD2-CD1 4.06Å; L382-I390 HydrophobicContact CD2-CG2 3.86Å; L382-I390 HydrophobicContact CG-CB 4.11Å; L382-I390 HydrophobicContact CG-CD1 4.07Å; L382-I390 PolarHBondContact O-N 2.82Å; L382-K391 HydrophobicContact CB-CB 4.24Å; L382-K391 PolarHBondContact N-O 2.53Å; L382-K391 PolarHBondContact O-N 3Å; L382-V425 HydrophobicContact CD1-CG1 3.94Å; L382-L426 HydrophobicContact CD2-CD2 4.37Å; L382-L428 HydrophobicContact CB-CD1 3.95Å; L382-L428 HydrophobicContact CB-CD2 4.35Å; L382-L428 HydrophobicContact CB-CG 4.25Å
383F96.8Very high94.7Very high1 Ų142 Ų420%0.00422%0.223CC..EExtended strand (participates in β ladder)trans-114.7159.8174.6-60.1-93.9000111.2L350 P352 F370 I371 V373 Y375 C381 R388 L389L350-F383 HydrophobicContact CB-CD1 4.42Å; L350-F383 HydrophobicContact CB-CE1 4.44Å; L350-F383 HydrophobicContact CD1-CB 3.92Å; L350-F383 HydrophobicContact CD1-CD1 4.27Å; L350-F383 HydrophobicContact CD1-CG 4.06Å; P352-F383 HydrophobicContact CB-CZ 4.27Å; F370-F383 WeakPolarHBondContact CA-O 3.42Å; I371-F383 HydrophobicContact CB-CB 4.25Å; I371-F383 PolarHBondContact N-O 2.81Å; I371-F383 PolarHBondContact O-N 2.9Å; V373-F383 HydrophobicContact CG2-CD2 3.88Å; V373-F383 HydrophobicContact CG2-CE2 3.99Å; Y375-F383 HydrophobicContact CE2-CE2 4.46Å; C381-F383 HydrophobicContact CB-CD2 4.06Å; C381-F383 HydrophobicContact CB-CE2 3.36Å; C381-F383 HydrophobicContact CB-CZ 3.96Å; F383-R388 CarbonylContact C-O 3.57Å; F383-R388 VanDerWaalsContact CA-O 3.23Å; F383-R388 WeakPolarHBondContact CA-O 3.49Å; F383-L389 HydrophobicContact CD1-CB 3.94Å; F383-L389 HydrophobicContact CD1-CD1 4.04Å; F383-L389 HydrophobicContact CD2-CD1 4.49Å; F383-L389 HydrophobicContact CE1-CB 3.77Å; F383-L389 HydrophobicContact CE1-CD1 3.66Å; F383-L389 HydrophobicContact CE1-CG 4.25Å; F383-L389 HydrophobicContact CE2-CD1 4.16Å; F383-L389 HydrophobicContact CG-CD1 4.44Å; F383-L389 HydrophobicContact CZ-CD1 3.73Å
384T96.2Very high94.5Very high25 Ų2546 Ų4615%0.15325%0.247CC..EExtended strand (participates in β ladder)trans-90.7157.7158.260.30000110.4F370 S386 G387 R388 I390F370-T384 HydrophobicContact CE1-CG2 4.41Å; T384-S386 PolarHBondContact O-N 3.07Å; T384-S386 PolarHBondContact OG1-OG 2.89Å; T384-G387 WeakPolarHBondContact O-CA 3.32Å; T384-G387 PolarHBondContact O-N 2.9Å; T384-G387 PolarHBondContact OG1-N 3.06Å; T384-R388 PolarHBondContact N-O 3.04Å; T384-R388 WeakPolarHBondContact OG1-CB 3.27Å; T384-R388 PolarHBondContact OG1-N 2.97Å; T384-R388 VanDerWaalsContact OG1-N 3.16Å; T384-I390 HydrophobicContact CG2-CD1 3.41Å; T384-I390 VanDerWaalsContact CG2-CD1 3.41Å; T384-I390 HydrophobicContact CG2-CG1 3.95Å
385T95.9Very high94.4Very high34 Ų3446.8 Ų46.821%0.20925%0.252CS..THydrogen-bonded Turntrans-60.8-22168.653.90000113.5L327 I339 M365 C369 I371 G387L327-T385 HydrophobicContact CD1-CG2 3.85Å; I339-T385 WeakPolarHBondContact CD1-O 3.43Å; M365-T385 HydrophobicContact SD-CG2 3.82Å; C369-T385 HydrophobicContact CB-CG2 3.68Å; C369-T385 WeakPolarHBondContact CB-OG1 3.49Å; C369-T385 PolarHBondContact O-N 2.92Å; C369-T385 VanDerWaalsContact O-N 3.11Å; I371-T385 HydrophobicContact CD1-CG2 4.03Å; I371-T385 HydrophobicContact CG1-CG2 4.33Å; T385-G387 PolarHBondContact O-N 2.9Å
386S94.4Very high94.3Very high82 Ų8254.4 Ų54.457%0.57329%0.293SS*.THydrogen-bonded Turntrans-71-12.317261.20000113.8R348 T384R348-S386 PolarHBondContact NE-O 2.82Å; T384-S386 PolarHBondContact O-N 3.07Å; T384-S386 PolarHBondContact OG1-OG 2.89Å
387G91.6Very high94.3Very high32 Ų3253.5 Ų53.533%0.3329%0.288SS..SBendtrans98.115.1172.600000115.9T384 T385T384-G387 WeakPolarHBondContact O-CA 3.32Å; T384-G387 PolarHBondContact O-N 2.9Å; T384-G387 PolarHBondContact OG1-N 3.06Å; T385-G387 PolarHBondContact O-N 2.9Å
388R93.7Very high94.5Very high180 Ų18049.9 Ų49.968%0.67927%0.268SS*.  trans-85.5128.2175.4-178.3179.2177.1-179.50.3110.1F383 T384 I390F383-R388 CarbonylContact C-O 3.57Å; F383-R388 VanDerWaalsContact CA-O 3.23Å; F383-R388 WeakPolarHBondContact CA-O 3.49Å; T384-R388 PolarHBondContact N-O 3.04Å; T384-R388 WeakPolarHBondContact OG1-CB 3.27Å; T384-R388 PolarHBondContact OG1-N 2.97Å; T384-R388 VanDerWaalsContact OG1-N 3.16Å; R388-I390 PolarHBondContact O-N 2.86Å
389L94.6Very high94.9Very high58 Ų5849.6 Ų49.630%0.30427%0.266SS..EExtended strand (participates in β ladder)trans-71.7117.5162.9179.465.2000108.6C381 F383 K391C381-L389 HydrophobicContact CB-CD1 3.87Å; F383-L389 HydrophobicContact CD1-CB 3.94Å; F383-L389 HydrophobicContact CD1-CD1 4.04Å; F383-L389 HydrophobicContact CD2-CD1 4.49Å; F383-L389 HydrophobicContact CE1-CB 3.77Å; F383-L389 HydrophobicContact CE1-CD1 3.66Å; F383-L389 HydrophobicContact CE1-CG 4.25Å; F383-L389 HydrophobicContact CE2-CD1 4.16Å; F383-L389 HydrophobicContact CG-CD1 4.44Å; F383-L389 HydrophobicContact CZ-CD1 3.73Å; L389-K391 WeakPolarHBondContact CD1-O 3.39Å
390I95.1Very high95Very high73 Ų7350.5 Ų50.537%0.37427%0.272SS..EExtended strand (participates in β ladder)trans-88-47.8177.1-63.9164.3000110F370 L382 T384 R388F370-I390 HydrophobicContact CD1-CD1 3.61Å; F370-I390 HydrophobicContact CE1-CD1 3.47Å; F370-I390 VanDerWaalsContact CE1-CD1 3.47Å; L382-I390 HydrophobicContact CB-CB 4.44Å; L382-I390 HydrophobicContact CD2-CB 3.94Å; L382-I390 HydrophobicContact CD2-CD1 4.06Å; L382-I390 HydrophobicContact CD2-CG2 3.86Å; L382-I390 HydrophobicContact CG-CB 4.11Å; L382-I390 HydrophobicContact CG-CD1 4.07Å; L382-I390 PolarHBondContact O-N 2.82Å; T384-I390 HydrophobicContact CG2-CD1 3.41Å; T384-I390 VanDerWaalsContact CG2-CD1 3.41Å; T384-I390 HydrophobicContact CG2-CG1 3.95Å; R388-I390 PolarHBondContact O-N 2.86Å
391K95.3Very high95.1Very high78 Ų7850.6 Ų50.634%0.33927%0.273SS..EExtended strand (participates in β ladder)trans-151146.9-172.6-157.5167.8-172.3-178.20111.9C381 L382 L389 V393 Q427 L428C381-K391 CarbonylContact C-O 3.54Å; C381-K391 WeakPolarHBondContact CA-O 3.37Å; L382-K391 HydrophobicContact CB-CB 4.24Å; L382-K391 PolarHBondContact N-O 2.53Å; L382-K391 PolarHBondContact O-N 3Å; L389-K391 WeakPolarHBondContact CD1-O 3.39Å; K391-V393 HydrophobicContact CG-CG2 4.36Å; K391-Q427 WeakPolarHBondContact CD-O 3.43Å; K391-Q427 WeakPolarHBondContact CE-O 3.24Å; K391-Q427 PolarHBondContact NZ-O 2.87Å; K391-L428 HydrophobicContact CB-CD1 4.04Å; K391-L428 HydrophobicContact CG-CD1 4.29Å
392H95Very high95.2Very high63 Ų6351.1 Ų51.129%0.29228%0.275SS..EExtended strand (participates in β ladder)trans-130.8135.3170162.6-116.2000108.4L355 F357 N379 L380L355-H392 HydrophobicContact CD1-CB 4.42Å; F357-H392 AromaticContact CE2-CD2 3.91Å; F357-H392 AromaticContact CE2-NE2 3.5Å; F357-H392 AromaticContact CZ-CE1 3.61Å; F357-H392 AromaticContact CZ-NE2 3.41Å; F357-H392 WeakPolarHBondContact CZ-NE2 3.28Å; N379-H392 PolarHBondContact OD1-NE2 3.5Å; L380-H392 WeakPolarHBondContact O-CA 3.35Å
393V95.3Very high95.2Very high42 Ų4252 Ų5226%0.25528%0.281SS..EExtended strand (participates in β ladder)trans-139.4142.9175.5176.30000107.8L380 K391 L428L380-V393 PolarHBondContact N-O 3.16Å; L380-V393 PolarHBondContact O-N 3.12Å; K391-V393 HydrophobicContact CG-CG2 4.36Å; V393-L428 HydrophobicContact CB-CB 4.15Å; V393-L428 HydrophobicContact CG2-CB 3.77Å; V393-L428 HydrophobicContact CG2-CD1 4.32Å
394V94.2Very high95.2Very high83 Ų8353.8 Ų53.850%0.50329%0.29SS..EExtended strand (participates in β ladder)trans-100.5130.1168.7-173.40000107.7N379N379-V394 WeakPolarHBondContact OD1-CG2 3.32Å
395T94.4Very high95.1Very high17 Ų1752.6 Ų52.610%0.10428%0.283CS..  trans-112.6142172.4-1760000110.5G378 L380 N397 I399 Y423G378-T395 WeakPolarHBondContact CA-O 3.17Å; G378-T395 WeakPolarHBondContact O-CG2 3.35Å; G378-T395 PolarHBondContact O-N 2.95Å; L380-T395 HydrophobicContact CD1-CG2 3.98Å; L380-T395 HydrophobicContact CG-CG2 4.4Å; T395-N397 HydrophobicContact CG2-CB 4.25Å; T395-N397 PolarHBondContact O-N 3.37Å; T395-N397 PolarHBondContact OG1-N 2.89Å; T395-N397 PolarHBondContact OG1-ND2 3.14Å; T395-I399 HydrophobicContact CG2-CD1 3.86Å; T395-I399 HydrophobicContact CG2-CG1 4.26Å; T395-Y423 PolarHBondContact OG1-OH 2.84Å
396D92.6Very high94.8Very high163 Ų16353 Ų5387%0.87228%0.281SS*.SBendtrans-71.9-8.6174.5-56.6-36.5000112.8
397N91.4Very high94.3Very high32 Ų3250.1 Ų50.117%0.17126%0.259CS..SBendtrans-76.7124.8-178.5-65.4-34.2000110.5T395 I399 F421 Y423T395-N397 HydrophobicContact CG2-CB 4.25Å; T395-N397 PolarHBondContact O-N 3.37Å; T395-N397 PolarHBondContact OG1-N 2.89Å; T395-N397 PolarHBondContact OG1-ND2 3.14Å; N397-I399 VanDerWaalsContact C-N 3.31Å; N397-I399 WeakPolarHBondContact O-CG1 3.4Å; N397-I399 PolarHBondContact O-N 2.89Å; N397-F421 HydrophobicContact CB-CE2 4.28Å; N397-F421 HydrophobicContact CB-CZ 4.49Å; N397-F421 VanDerWaalsContact CG-CZ 3.48Å; N397-F421 WeakPolarHBondContact OD1-CZ 3.45Å; N397-Y423 PolarHBondContact ND2-OH 2.87Å
398N94.7Very high94.3Very high67 Ų6749 Ų4936%0.35825%0.248SC..  trans-78.583.4176.1-166.8-24.3000110.6T400 S415 K416 E417N398-T400 PolarHBondContact O-N 2.82Å; N398-S415 CarbonylContact O-C 3.51Å; N398-S415 VanDerWaalsContact O-CA 3.25Å; N398-S415 WeakPolarHBondContact O-CA 3.37Å; N398-K416 HydrophobicContact CB-CB 3.83Å; N398-K416 WeakPolarHBondContact ND2-CD 3.33Å; N398-K416 PolarHBondContact O-N 3.22Å; N398-E417 VanDerWaalsContact CB-OE1 3.32Å; N398-E417 WeakPolarHBondContact CB-OE1 3.26Å
399I97.3Very high94.3Very high0 Ų043.5 Ų43.50%023%0.23CC..EExtended strand (participates in β ladder)trans-62.3123.4-175.6-58.4-169.8000111.1R361 I362 C374 L380 T395 N397 M402 V413R361-I399 PolarHBondContact NH1-O 3.26Å; R361-I399 PolarHBondContact NH2-O 2.98Å; I362-I399 HydrophobicContact CD1-CG2 3.78Å; C374-I399 HydrophobicContact CB-CG2 4.48Å; L380-I399 HydrophobicContact CD1-CD1 3.99Å; L380-I399 HydrophobicContact CD2-CD1 3.83Å; L380-I399 HydrophobicContact CG-CD1 4.09Å; T395-I399 HydrophobicContact CG2-CD1 3.86Å; T395-I399 HydrophobicContact CG2-CG1 4.26Å; N397-I399 VanDerWaalsContact C-N 3.31Å; N397-I399 WeakPolarHBondContact O-CG1 3.4Å; N397-I399 PolarHBondContact O-N 2.89Å; I399-M402 HydrophobicContact CG2-CG 3.66Å; I399-M402 HydrophobicContact CG2-SD 3.92Å; I399-V413 HydrophobicContact CB-CG2 3.96Å; I399-V413 HydrophobicContact CD1-CG2 3.91Å; I399-V413 HydrophobicContact CG1-CG2 3.63Å; I399-V413 HydrophobicContact CG2-CG2 3.57Å
400T97.2Very high94.3Very high31 Ų3141.2 Ų41.219%0.1922%0.217CC..EExtended strand (participates in β ladder)trans-108.7-30.9178.756.80000113.5N398 G414 K416 I441N398-T400 PolarHBondContact O-N 2.82Å; T400-G414 PolarHBondContact N-O 3.23Å; T400-G414 PolarHBondContact OG1-O 3.03Å; T400-G414 VanDerWaalsContact OG1-O 3.05Å; T400-K416 HydrophobicContact CG2-CB 4.04Å; T400-I441 VanDerWaalsContact CB-O 3.27Å; T400-I441 WeakPolarHBondContact CB-O 3.41Å; T400-I441 PolarHBondContact OG1-O 2.84Å
401C97.9Very high94.5Very high2 Ų237.8 Ų37.81%0.01420%0.199CC..EExtended strand (participates in β ladder)trans-155.2152.3-178.655.20000110V413 G414 S443 I444C401-V413 WeakPolarHBondContact O-CA 3.5Å; C401-G414 PolarHBondContact O-N 2.86Å; C401-S443 VanDerWaalsContact SG-C 3.58Å; C401-I444 HydrophobicContact CB-CG2 4.16Å
402M98.3Very high94.6Very high10 Ų1034 Ų345%0.04918%0.183CC..EExtended strand (participates in β ladder)trans-142.4150.7178.9-55.7163.565.600110.1I362 L364 V372 C374 L380 I399 F411 V412 V413I362-M402 HydrophobicContact CB-SD 3.95Å; I362-M402 HydrophobicContact CD1-CG 4.07Å; I362-M402 HydrophobicContact CD1-SD 4.13Å; I362-M402 HydrophobicContact CG2-CB 3.98Å; I362-M402 HydrophobicContact CG2-CG 4.08Å; I362-M402 HydrophobicContact CG2-SD 3.76Å; L364-M402 HydrophobicContact CD1-CB 3.88Å; L364-M402 HydrophobicContact CD1-CE 3.93Å; L364-M402 HydrophobicContact CG-CB 4.42Å; V372-M402 HydrophobicContact CG1-CE 3.86Å; C374-M402 HydrophobicContact CB-SD 3.55Å; C374-M402 VanDerWaalsContact CB-SD 3.55Å; L380-M402 HydrophobicContact CD2-CE 4.09Å; L380-M402 HydrophobicContact CD2-SD 4.48Å; I399-M402 HydrophobicContact CG2-CG 3.66Å; I399-M402 HydrophobicContact CG2-SD 3.92Å; M402-F411 HydrophobicContact CE-CD2 3.49Å; M402-F411 VanDerWaalsContact CE-CD2 3.49Å; M402-F411 HydrophobicContact CE-CE2 3.55Å; M402-F411 HydrophobicContact CE-CG 4.3Å; M402-F411 HydrophobicContact CE-CZ 4.39Å; M402-V412 CarbonylContact C-O 3.59Å; M402-V412 VanDerWaalsContact CA-O 3.23Å; M402-V412 WeakPolarHBondContact CA-O 3.41Å; M402-V413 HydrophobicContact CG-CB 4.22Å; M402-V413 HydrophobicContact CG-CG2 4.36Å
403C97.4Very high94.8Very high18 Ų1831 Ų3112%0.12217%0.169CC..EExtended strand (participates in β ladder)trans-138.9146.5167.464.60000110.5F411 V412 I444C403-F411 CarbonylContact O-C 3.51Å; C403-F411 VanDerWaalsContact O-CA 3.26Å; C403-F411 WeakPolarHBondContact O-CA 3.37Å; C403-F411 WeakPolarHBondContact O-CB 3.14Å; C403-V412 PolarHBondContact N-O 2.84Å; C403-V412 PolarHBondContact O-N 2.71Å; C403-I444 HydrophobicContact CB-CG2 4.08Å
404L96.6Very high94.9Very high39 Ų3929 Ų2920%0.20416%0.157CC..EExtended strand (participates in β ladder)trans-91142.1178.5-16271.9000109.7L364 M365 S366 F411 V425L364-L404 HydrophobicContact CB-CB 4.49Å; L364-L404 HydrophobicContact CD1-CB 4.15Å; L364-L404 HydrophobicContact CD1-CD1 4.29Å; M365-L404 WeakPolarHBondContact O-CD2 3.34Å; S366-L404 VanDerWaalsContact CA-CD2 3.48Å; L404-F411 HydrophobicContact CD1-CB 4.01Å; L404-V425 HydrophobicContact CD1-CG2 3.63Å
405S94.2Very high95.1Very high1 Ų125.1 Ų25.11%0.00713%0.134CC..  trans-66.2145.1161.760.20000110D407 G408 Y410S405-D407 VanDerWaalsContact C-N 3.3Å; S405-D407 WeakPolarHBondContact CB-OD1 3.46Å; S405-D407 PolarHBondContact O-N 3.13Å; S405-D407 PolarHBondContact OG-OD1 2.77Å; S405-G408 WeakPolarHBondContact O-CA 3.4Å; S405-G408 PolarHBondContact O-N 2.88Å; S405-Y410 WeakPolarHBondContact CB-O 3.33Å; S405-Y410 PolarHBondContact N-O 3.12Å; S405-Y410 WeakPolarHBondContact OG-CA 3.36Å; S405-Y410 PolarHBondContact OG-N 3.45Å; S405-Y410 PolarHBondContact OG-O 3.33Å
406R88.7Confident95.2Very high41 Ų4130.3 Ų30.316%0.15516%0.155CC..THydrogen-bonded Turntrans-61.8-31.1-177-176.5179.1-84.6-77.8-4.1114.9Q90 Y127 H448 H450Q90-R406 HydrophobicContact CB-CG 4.22Å; Y127-R406 PolarHBondContact OH-NH2 3.08Å; R406-H448 PolarHBondContact NH2-ND1 3.49Å; R406-H450 WeakPolarHBondContact CB-CE1 3.33Å; R406-H450 WeakPolarHBondContact CB-NE2 3.19Å; R406-H450 PolarHBondContact N-CE1 2.92Å; R406-H450 PolarHBondContact N-NE2 3.15Å
407D85.4Confident95.4Very high22 Ų2227.4 Ų27.412%0.11814%0.136CC..THydrogen-bonded Turntrans-72.6-16171.757.4-37.2000112I92 S405 E409 H450I92-D407 WeakPolarHBondContact CD1-OD2 3.48Å; I92-D407 HydrophobicContact CG1-CB 4.41Å; S405-D407 VanDerWaalsContact C-N 3.3Å; S405-D407 WeakPolarHBondContact CB-OD1 3.46Å; S405-D407 PolarHBondContact O-N 3.13Å; S405-D407 PolarHBondContact OG-OD1 2.77Å; D407-E409 VanDerWaalsContact C-N 3.26Å; D407-E409 PolarHBondContact O-N 3.36Å; D407-H450 IonicContact OD1-CE1 3.37Å; D407-H450 IonicContact OD1-ND1 2.68Å
408G91.7Very high95.6Very high9 Ų925.9 Ų25.99%0.09313%0.128CC..SBendtrans76.99.7172.500000114.3S405 V425S405-G408 WeakPolarHBondContact O-CA 3.4Å; S405-G408 PolarHBondContact O-N 2.88Å; G408-V425 VanDerWaalsContact O-CG2 3.32Å; G408-V425 WeakPolarHBondContact O-CG2 3.27Å
409E92.2Very high95.7Very high65 Ų6522.9 Ų22.930%0.30411%0.112SC..SBendtrans-85.4-29.7178.9-64.4-157.8150.900112.7D407 V425 H473D407-E409 VanDerWaalsContact C-N 3.26Å; D407-E409 PolarHBondContact O-N 3.36Å; E409-V425 WeakPolarHBondContact O-CB 3.18Å; E409-V425 WeakPolarHBondContact O-CG2 3.34Å; E409-V425 PolarHBondContact O-N 2.92Å; E409-H473 IonicContact OE1-NE2 3.27Å; E409-H473 IonicContact OE2-CD2 2.76Å; E409-H473 PolarHBondContact OE2-CD2 2.9Å; E409-H473 IonicContact OE2-NE2 2.68Å
410Y96.2Very high95.7Very high10 Ų1022.9 Ų22.94%0.03911%0.112CC..EExtended strand (participates in β ladder)trans-125.5151.5-176.1-47.2-79.4000111.6I92 S405 Y423 L431 F469 W472 H473I92-Y410 HydrophobicContact CD1-CE2 4.23Å; S405-Y410 WeakPolarHBondContact CB-O 3.33Å; S405-Y410 PolarHBondContact N-O 3.12Å; S405-Y410 WeakPolarHBondContact OG-CA 3.36Å; S405-Y410 PolarHBondContact OG-N 3.45Å; S405-Y410 PolarHBondContact OG-O 3.33Å; Y410-Y423 CarbonylContact C-O 3.56Å; Y410-Y423 WeakPolarHBondContact CA-O 3.46Å; Y410-L431 HydrophobicContact CD1-CD1 3.63Å; Y410-L431 HydrophobicContact CE1-CD1 3.71Å; Y410-F469 HydrophobicContact CD1-CD1 4.33Å; Y410-F469 HydrophobicContact CD2-CB 3.97Å; Y410-F469 AromaticContact CD2-CD1 3.54Å; Y410-F469 HydrophobicContact CD2-CD1 3.54Å; Y410-F469 HydrophobicContact CD2-CE1 4.33Å; Y410-F469 HydrophobicContact CD2-CG 4Å; Y410-F469 HydrophobicContact CE2-CB 4.04Å; Y410-F469 HydrophobicContact CE2-CD1 4.36Å; Y410-F469 AromaticContact CG-CD1 3.56Å; Y410-F469 HydrophobicContact CG-CD1 3.56Å; Y410-F469 HydrophobicContact CG-CE1 4.07Å; Y410-F469 HydrophobicContact CG-CG 4.46Å; Y410-W472 HydrophobicContact CE1-CB 3.86Å; Y410-H473 VanDerWaalsContact OH-CA 3.3Å; Y410-H473 WeakPolarHBondContact OH-CA 3.29Å; Y410-H473 PolarHBondContact OH-N 3.37Å
411F97.9Very high95.7Very high0 Ų021.7 Ų21.70%010%0.104CC..EExtended strand (participates in β ladder)trans-130.1147.516463.8-84000109.8L364 V372 L380 M402 C403 L404 Y423 V425 L428L364-F411 HydrophobicContact CD1-CB 3.89Å; V372-F411 HydrophobicContact CG1-CE1 4.26Å; V372-F411 HydrophobicContact CG1-CZ 4.31Å; L380-F411 HydrophobicContact CD1-CE2 4.47Å; L380-F411 HydrophobicContact CD1-CZ 4.22Å; M402-F411 HydrophobicContact CE-CD2 3.49Å; M402-F411 VanDerWaalsContact CE-CD2 3.49Å; M402-F411 HydrophobicContact CE-CE2 3.55Å; M402-F411 HydrophobicContact CE-CG 4.3Å; M402-F411 HydrophobicContact CE-CZ 4.39Å; C403-F411 CarbonylContact O-C 3.51Å; C403-F411 VanDerWaalsContact O-CA 3.26Å; C403-F411 WeakPolarHBondContact O-CA 3.37Å; C403-F411 WeakPolarHBondContact O-CB 3.14Å; L404-F411 HydrophobicContact CD1-CB 4.01Å; F411-Y423 HydrophobicContact CE1-CG 4.28Å; F411-Y423 VanDerWaalsContact CE2-CB 3.49Å; F411-Y423 HydrophobicContact CE2-CD1 4.22Å; F411-Y423 HydrophobicContact CE2-CD2 4.17Å; F411-Y423 AromaticContact CE2-CG 3.73Å; F411-Y423 HydrophobicContact CE2-CG 3.73Å; F411-Y423 AromaticContact CZ-CD1 3.79Å; F411-Y423 HydrophobicContact CZ-CD1 3.79Å; F411-Y423 HydrophobicContact CZ-CD2 4.49Å; F411-Y423 AromaticContact CZ-CG 3.61Å; F411-Y423 HydrophobicContact CZ-CG 3.61Å; F411-Y423 PolarHBondContact N-O 3.21Å; F411-Y423 PolarHBondContact O-N 2.93Å; F411-V425 HydrophobicContact CD1-CB 4.48Å; F411-V425 HydrophobicContact CD1-CG2 3.68Å; F411-V425 HydrophobicContact CE1-CG2 4.48Å; F411-L428 HydrophobicContact CE1-CD2 3.96Å; F411-L428 HydrophobicContact CZ-CD2 4.16Å
412V98.3Very high95.7Very high0 Ų021.6 Ų21.60%010%0.104CC..EExtended strand (participates in β ladder)trans-107.3142177-165.40000108.4M402 C403 V420 F421 V422 I444 L446 I453 F469M402-V412 CarbonylContact C-O 3.59Å; M402-V412 VanDerWaalsContact CA-O 3.23Å; M402-V412 WeakPolarHBondContact CA-O 3.41Å; C403-V412 PolarHBondContact N-O 2.84Å; C403-V412 PolarHBondContact O-N 2.71Å; V412-V420 HydrophobicContact CG1-CG1 3.62Å; V412-F421 VanDerWaalsContact CA-O 3.32Å; V412-F421 WeakPolarHBondContact CA-O 3.48Å; V412-F421 VanDerWaalsContact CG1-O 3.24Å; V412-F421 WeakPolarHBondContact CG1-O 3.3Å; V412-V422 HydrophobicContact CG2-CG2 4.41Å; V412-I444 HydrophobicContact CB-CD1 3.97Å; V412-I444 HydrophobicContact CG1-CD1 3.36Å; V412-I444 HydrophobicContact CG1-CG1 4.41Å; V412-L446 HydrophobicContact CG2-CD1 4.21Å; V412-L446 HydrophobicContact CG2-CD2 4.06Å; V412-L446 HydrophobicContact CG2-CG 4.37Å; V412-I453 HydrophobicContact CG1-CD1 3.73Å; V412-I453 HydrophobicContact CG1-CG1 4.16Å; V412-I453 HydrophobicContact CG1-CG2 4.06Å; V412-I453 HydrophobicContact CG2-CD1 4.15Å; V412-I453 HydrophobicContact CG2-CG1 4.27Å; V412-F469 HydrophobicContact CG2-CE1 4.23Å; V412-F469 HydrophobicContact CG2-CZ 3.91Å
413V98.3Very high95.7Very high0 Ų021.4 Ų21.40%010%0.102CC..EExtended strand (participates in β ladder)trans-130.7138.7-177.646.40000110.7I399 C401 M402 V420 F421 Y423I399-V413 HydrophobicContact CB-CG2 3.96Å; I399-V413 HydrophobicContact CD1-CG2 3.91Å; I399-V413 HydrophobicContact CG1-CG2 3.63Å; I399-V413 HydrophobicContact CG2-CG2 3.57Å; C401-V413 WeakPolarHBondContact O-CA 3.5Å; M402-V413 HydrophobicContact CG-CB 4.22Å; M402-V413 HydrophobicContact CG-CG2 4.36Å; V413-V420 CarbonylContact O-C 3.5Å; V413-V420 WeakPolarHBondContact O-CA 3.39Å; V413-F421 HydrophobicContact CG1-CB 3.77Å; V413-F421 HydrophobicContact CG1-CD2 4.33Å; V413-F421 HydrophobicContact CG1-CG 4.48Å; V413-F421 PolarHBondContact N-O 3.39Å; V413-F421 PolarHBondContact O-N 2.83Å; V413-Y423 HydrophobicContact CG1-CD2 3.49Å; V413-Y423 VanDerWaalsContact CG1-CD2 3.49Å; V413-Y423 HydrophobicContact CG1-CE2 3.43Å; V413-Y423 VanDerWaalsContact CG1-CE2 3.43Å
414G98.1Very high95.6Very high0 Ų021.3 Ų21.30%010%0.102CC..EExtended strand (participates in β ladder)trans-101145.4165.200000111.4T400 C401T400-G414 PolarHBondContact N-O 3.23Å; T400-G414 PolarHBondContact OG1-O 3.03Å; T400-G414 VanDerWaalsContact OG1-O 3.05Å; C401-G414 PolarHBondContact O-N 2.86Å
415S97.5Very high95.6Very high1 Ų119.5 Ų19.51%0.0079%0.093CC..EExtended strand (participates in β ladder)trans-113.7164.7178.8900000114.1N398 E417 G418 A419 I441N398-S415 CarbonylContact O-C 3.51Å; N398-S415 VanDerWaalsContact O-CA 3.25Å; N398-S415 WeakPolarHBondContact O-CA 3.37Å; S415-E417 WeakPolarHBondContact CB-OE2 3.33Å; S415-E417 PolarHBondContact O-N 3.02Å; S415-E417 PolarHBondContact OG-N 2.86Å; S415-E417 PolarHBondContact OG-OE2 3.42Å; S415-G418 PolarHBondContact O-N 2.88Å; S415-A419 PolarHBondContact N-O 3.05Å; S415-A419 PolarHBondContact OG-N 3.07Å; S415-I441 PolarHBondContact O-N 3.08Å
416K97.2Very high95.7Very high125 Ų12524 Ų2454%0.54312%0.116SC..THydrogen-bonded Turntrans-65.1-25.5174.6-169.5-178.5176.4-174.90112.5N398 T400 G418 A440N398-K416 HydrophobicContact CB-CB 3.83Å; N398-K416 WeakPolarHBondContact ND2-CD 3.33Å; N398-K416 PolarHBondContact O-N 3.22Å; T400-K416 HydrophobicContact CG2-CB 4.04Å; K416-G418 PolarHBondContact O-N 3.39Å; K416-A440 HydrophobicContact CG-CB 4.38Å; K416-A440 WeakPolarHBondContact O-CA 3.26Å; K416-A440 WeakPolarHBondContact O-CB 3.39Å
417E96.6Very high95.9Very high103 Ų10327.2 Ų27.248%0.48113%0.133SC..THydrogen-bonded Turntrans-82.10.5178.6-56.668.3-144.400112.3N398 S415N398-E417 VanDerWaalsContact CB-OE1 3.32Å; N398-E417 WeakPolarHBondContact CB-OE1 3.26Å; S415-E417 WeakPolarHBondContact CB-OE2 3.33Å; S415-E417 PolarHBondContact O-N 3.02Å; S415-E417 PolarHBondContact OG-N 2.86Å; S415-E417 PolarHBondContact OG-OE2 3.42Å
418G96.3Very high96.5Very high0 Ų026.3 Ų26.30%013%0.128CC..SBendtrans84.58.617700000114.5S415 K416 A436 C437 S439S415-G418 PolarHBondContact O-N 2.88Å; K416-G418 PolarHBondContact O-N 3.39Å; G418-A436 WeakPolarHBondContact O-CA 3.41Å; G418-C437 PolarHBondContact O-N 3.3Å; G418-S439 WeakPolarHBondContact CA-O 3.49Å
419A96.2Very high96.7Very high4 Ų428.4 Ų28.43%0.03314%0.139CC..  trans-89.5149.4176.200000111.6S415 F421 A436S415-A419 PolarHBondContact N-O 3.05Å; S415-A419 PolarHBondContact OG-N 3.07Å; A419-F421 HydrophobicContact CB-CD2 4.28Å; A419-F421 HydrophobicContact CB-CE1 4.47Å; A419-F421 HydrophobicContact CB-CE2 3.39Å; A419-F421 HydrophobicContact CB-CZ 3.51Å; A419-A436 HydrophobicContact CB-CB 4.18Å
420V98.1Very high96.8Very high0 Ų028.1 Ų28.10%014%0.144CC..EExtended strand (participates in β ladder)trans-112.8138170.51760000108.1V412 V413 Y434 I441 I444 I453 A455 Y465V412-V420 HydrophobicContact CG1-CG1 3.62Å; V413-V420 CarbonylContact O-C 3.5Å; V413-V420 WeakPolarHBondContact O-CA 3.39Å; V420-Y434 HydrophobicContact CB-CD2 3.94Å; V420-Y434 HydrophobicContact CB-CG 4.37Å; V420-Y434 HydrophobicContact CG1-CD2 3.77Å; V420-Y434 HydrophobicContact CG1-CE2 4.26Å; V420-Y434 WeakPolarHBondContact O-CD2 3.32Å; V420-Y434 PolarHBondContact O-N 3.4Å; V420-I441 HydrophobicContact CG2-CD1 4.31Å; V420-I441 HydrophobicContact CG2-CG1 4.13Å; V420-I444 HydrophobicContact CG1-CD1 3.91Å; V420-I453 HydrophobicContact CG1-CD1 4.37Å; V420-I453 HydrophobicContact CG1-CG2 4.1Å; V420-A455 HydrophobicContact CG2-CB 3.95Å; V420-Y465 HydrophobicContact CB-CE2 4.36Å; V420-Y465 HydrophobicContact CG2-CD2 4.47Å; V420-Y465 HydrophobicContact CG2-CE2 3.79Å
421F97.3Very high96.7Very high5 Ų530 Ų302%0.02215%0.154CC..EExtended strand (participates in β ladder)trans-133.9151179.4-48.7-104.4000111.5N397 V412 V413 A419 Y423 H432 Q433N397-F421 HydrophobicContact CB-CE2 4.28Å; N397-F421 HydrophobicContact CB-CZ 4.49Å; N397-F421 VanDerWaalsContact CG-CZ 3.48Å; N397-F421 WeakPolarHBondContact OD1-CZ 3.45Å; V412-F421 VanDerWaalsContact CA-O 3.32Å; V412-F421 WeakPolarHBondContact CA-O 3.48Å; V412-F421 VanDerWaalsContact CG1-O 3.24Å; V412-F421 WeakPolarHBondContact CG1-O 3.3Å; V413-F421 HydrophobicContact CG1-CB 3.77Å; V413-F421 HydrophobicContact CG1-CD2 4.33Å; V413-F421 HydrophobicContact CG1-CG 4.48Å; V413-F421 PolarHBondContact N-O 3.39Å; V413-F421 PolarHBondContact O-N 2.83Å; A419-F421 HydrophobicContact CB-CD2 4.28Å; A419-F421 HydrophobicContact CB-CE1 4.47Å; A419-F421 HydrophobicContact CB-CE2 3.39Å; A419-F421 HydrophobicContact CB-CZ 3.51Å; F421-Y423 HydrophobicContact CB-CD2 3.98Å; F421-Y423 HydrophobicContact CB-CE2 3.6Å; F421-Y423 HydrophobicContact CG-CE2 4.25Å; F421-H432 CarbonylContact C-O 3.51Å; F421-H432 WeakPolarHBondContact CA-O 3.42Å; F421-H432 WeakPolarHBondContact CB-O 3.48Å; F421-Q433 HydrophobicContact CD1-CB 3.6Å; F421-Q433 HydrophobicContact CD1-CG 3.66Å; F421-Q433 HydrophobicContact CE1-CB 3.79Å; F421-Q433 HydrophobicContact CE1-CG 3.38Å; F421-Q433 HydrophobicContact CZ-CG 4.12Å
422V97.2Very high96.6Very high0 Ų031.7 Ų31.70%016%0.162CC..EExtended strand (participates in β ladder)trans-108.2129171.4-178.20000108.5V412 L431 H432 Y434 I453 V467 F469 W472V412-V422 HydrophobicContact CG2-CG2 4.41Å; V422-L431 PolarHBondContact O-N 3.07Å; V422-H432 HydrophobicContact CB-CB 4.23Å; V422-H432 HydrophobicContact CG2-CB 4.48Å; V422-H432 PolarHBondContact N-O 3.15Å; V422-H432 PolarHBondContact O-N 3.28Å; V422-Y434 HydrophobicContact CG2-CE2 3.97Å; V422-I453 HydrophobicContact CG2-CD1 4.26Å; V422-V467 HydrophobicContact CG2-CG2 4.23Å; V422-F469 HydrophobicContact CG1-CD1 4.16Å; V422-F469 HydrophobicContact CG1-CE1 3.76Å; V422-W472 HydrophobicContact CB-CZ3 4.44Å; V422-W472 HydrophobicContact CG1-CE3 4.28Å; V422-W472 HydrophobicContact CG1-CZ3 3.99Å; V422-W472 HydrophobicContact CG2-CH2 4.46Å; V422-W472 HydrophobicContact CG2-CZ3 4.48Å
423Y97.7Very high96.3Very high6 Ų637.4 Ų37.42%0.02419%0.189CC..EExtended strand (participates in β ladder)trans-119.6150.4178.8-80.9-112.7000111.5L380 T395 N397 Y410 F411 V413 F421 T429 C430L380-Y423 HydrophobicContact CD1-CD1 4.43Å; L380-Y423 HydrophobicContact CD1-CE1 4.13Å; T395-Y423 PolarHBondContact OG1-OH 2.84Å; N397-Y423 PolarHBondContact ND2-OH 2.87Å; Y410-Y423 CarbonylContact C-O 3.56Å; Y410-Y423 WeakPolarHBondContact CA-O 3.46Å; F411-Y423 HydrophobicContact CE1-CG 4.28Å; F411-Y423 VanDerWaalsContact CE2-CB 3.49Å; F411-Y423 HydrophobicContact CE2-CD1 4.22Å; F411-Y423 HydrophobicContact CE2-CD2 4.17Å; F411-Y423 AromaticContact CE2-CG 3.73Å; F411-Y423 HydrophobicContact CE2-CG 3.73Å; F411-Y423 AromaticContact CZ-CD1 3.79Å; F411-Y423 HydrophobicContact CZ-CD1 3.79Å; F411-Y423 HydrophobicContact CZ-CD2 4.49Å; F411-Y423 AromaticContact CZ-CG 3.61Å; F411-Y423 HydrophobicContact CZ-CG 3.61Å; F411-Y423 PolarHBondContact N-O 3.21Å; F411-Y423 PolarHBondContact O-N 2.93Å; V413-Y423 HydrophobicContact CG1-CD2 3.49Å; V413-Y423 VanDerWaalsContact CG1-CD2 3.49Å; V413-Y423 HydrophobicContact CG1-CE2 3.43Å; V413-Y423 VanDerWaalsContact CG1-CE2 3.43Å; F421-Y423 HydrophobicContact CB-CD2 3.98Å; F421-Y423 HydrophobicContact CB-CE2 3.6Å; F421-Y423 HydrophobicContact CG-CE2 4.25Å; Y423-T429 WeakPolarHBondContact CA-O 3.48Å; Y423-T429 VanDerWaalsContact CD1-C 3.41Å; Y423-T429 WeakPolarHBondContact CD1-O 3.2Å; Y423-C430 HydrophobicContact CD1-CB 4.4Å; Y423-C430 HydrophobicContact CD2-CB 4.42Å; Y423-C430 HydrophobicContact CE1-CB 3.94Å; Y423-C430 HydrophobicContact CE2-CB 3.95Å
424S95.8Very high96.2Very high16 Ų1637.6 Ų37.611%0.11219%0.189CC..EExtended strand (participates in β ladder)trans-77.8132.9163.8174.10000110.3Q427 L428 T429S424-Q427 PolarHBondContact OG-N 2.98Å; S424-L428 VanDerWaalsContact O-CA 3.24Å; S424-L428 WeakPolarHBondContact O-CA 3.25Å; S424-L428 PolarHBondContact O-N 3.05Å; S424-T429 PolarHBondContact N-O 2.86Å
425V97Very high95.8Very high1 Ų142.8 Ų42.81%0.00622%0.224CC..THydrogen-bonded Turntrans-64.3-52.5177168.80000111.3F370 V372 L382 L404 G408 E409 F411 L428F370-V425 HydrophobicContact CB-CG1 4.28Å; V372-V425 HydrophobicContact CG2-CG1 3.85Å; V372-V425 HydrophobicContact CG2-CG2 4.43Å; L382-V425 HydrophobicContact CD1-CG1 3.94Å; L404-V425 HydrophobicContact CD1-CG2 3.63Å; G408-V425 VanDerWaalsContact O-CG2 3.32Å; G408-V425 WeakPolarHBondContact O-CG2 3.27Å; E409-V425 WeakPolarHBondContact O-CB 3.18Å; E409-V425 WeakPolarHBondContact O-CG2 3.34Å; E409-V425 PolarHBondContact O-N 2.92Å; F411-V425 HydrophobicContact CD1-CB 4.48Å; F411-V425 HydrophobicContact CD1-CG2 3.68Å; F411-V425 HydrophobicContact CE1-CG2 4.48Å; V425-L428 WeakPolarHBondContact O-CD2 3.4Å
426L95.4Very high95.5Very high97 Ų9745.6 Ų45.651%0.50825%0.248SC..THydrogen-bonded Turntrans-69.3-37.5-175.7-67.5178.9000112.5F370 L382F370-L426 HydrophobicContact CD1-CD2 4.23Å; F370-L426 HydrophobicContact CD2-CD2 4.1Å; F370-L426 HydrophobicContact CE1-CD2 3.87Å; F370-L426 HydrophobicContact CE2-CD2 3.74Å; F370-L426 HydrophobicContact CG-CD2 4.34Å; F370-L426 HydrophobicContact CZ-CD2 3.62Å; L382-L426 HydrophobicContact CD2-CD2 4.37Å
427Q94.5Very high95.3Very high108 Ų10841.1 Ų41.151%0.50523%0.232SC..THydrogen-bonded Turntrans-90.5-18-176.2-62-175.5-15.900113.2K391 S424 T429K391-Q427 WeakPolarHBondContact CD-O 3.43Å; K391-Q427 WeakPolarHBondContact CE-O 3.24Å; K391-Q427 PolarHBondContact NZ-O 2.87Å; S424-Q427 PolarHBondContact OG-N 2.98Å; Q427-T429 HydrophobicContact CB-CG2 4.07Å; Q427-T429 WeakPolarHBondContact CB-OG1 3.37Å; Q427-T429 PolarHBondContact O-N 3.39Å; Q427-T429 PolarHBondContact OE1-OG1 3.19Å
428L96.8Very high95Very high2 Ų242.2 Ų42.21%0.0124%0.241CC..  trans50.433.2-171.1-59.8-178.9000112.9V372 L380 L382 K391 V393 F411 S424 V425V372-L428 HydrophobicContact CG1-CD2 4.22Å; L380-L428 HydrophobicContact CB-CD1 4.3Å; L382-L428 HydrophobicContact CB-CD1 3.95Å; L382-L428 HydrophobicContact CB-CD2 4.35Å; L382-L428 HydrophobicContact CB-CG 4.25Å; K391-L428 HydrophobicContact CB-CD1 4.04Å; K391-L428 HydrophobicContact CG-CD1 4.29Å; V393-L428 HydrophobicContact CB-CB 4.15Å; V393-L428 HydrophobicContact CG2-CB 3.77Å; V393-L428 HydrophobicContact CG2-CD1 4.32Å; F411-L428 HydrophobicContact CE1-CD2 3.96Å; F411-L428 HydrophobicContact CZ-CD2 4.16Å; S424-L428 VanDerWaalsContact O-CA 3.24Å; S424-L428 WeakPolarHBondContact O-CA 3.25Å; S424-L428 PolarHBondContact O-N 3.05Å; V425-L428 WeakPolarHBondContact O-CD2 3.4Å
429T95.5Very high95Very high53 Ų5343.3 Ų43.333%0.32525%0.249SC..  trans-104.5140.318046.70000110.3Y423 S424 Q427 L431Y423-T429 WeakPolarHBondContact CA-O 3.48Å; Y423-T429 VanDerWaalsContact CD1-C 3.41Å; Y423-T429 WeakPolarHBondContact CD1-O 3.2Å; S424-T429 PolarHBondContact N-O 2.86Å; Q427-T429 HydrophobicContact CB-CG2 4.07Å; Q427-T429 WeakPolarHBondContact CB-OG1 3.37Å; Q427-T429 PolarHBondContact O-N 3.39Å; Q427-T429 PolarHBondContact OE1-OG1 3.19Å; T429-L431 PolarHBondContact O-N 2.84Å
430C95.8Very high95.1Very high60 Ų6043.8 Ų43.841%0.40525%0.253SS..EExtended strand (participates in β ladder)trans-70.9118.8170.5-1770000109Y423Y423-C430 HydrophobicContact CD1-CB 4.4Å; Y423-C430 HydrophobicContact CD2-CB 4.42Å; Y423-C430 HydrophobicContact CE1-CB 3.94Å; Y423-C430 HydrophobicContact CE2-CB 3.95Å
431L94.2Very high95.1Very high50 Ų5043.8 Ų43.826%0.26225%0.253SS..EExtended strand (participates in β ladder)trans-94.4-30179.9-58.7177.4000111.9Y410 V422 T429 W472Y410-L431 HydrophobicContact CD1-CD1 3.63Å; Y410-L431 HydrophobicContact CE1-CD1 3.71Å; V422-L431 PolarHBondContact O-N 3.07Å; T429-L431 PolarHBondContact O-N 2.84Å; L431-W472 HydrophobicContact CB-CD2 4.18Å; L431-W472 HydrophobicContact CB-CG 4.19Å; L431-W472 HydrophobicContact CD1-CB 3.91Å; L431-W472 HydrophobicContact CD1-CD2 4.19Å; L431-W472 HydrophobicContact CD1-CG 3.86Å
432H93.9Very high95.1Very high35 Ų3547.6 Ų47.616%0.16227%0.27CS..EExtended strand (participates in β ladder)trans-157.4147.3-176.8-166.957.3000111.9D106 F421 V422 Y434 W472D106-H432 IonicContact OD2-NE2 3.73Å; F421-H432 CarbonylContact C-O 3.51Å; F421-H432 WeakPolarHBondContact CA-O 3.42Å; F421-H432 WeakPolarHBondContact CB-O 3.48Å; V422-H432 HydrophobicContact CB-CB 4.23Å; V422-H432 HydrophobicContact CG2-CB 4.48Å; V422-H432 PolarHBondContact N-O 3.15Å; V422-H432 PolarHBondContact O-N 3.28Å; H432-Y434 AromaticContact CD2-CE2 3.68Å; H432-Y434 AromaticContact CD2-CZ 3.71Å; H432-Y434 AromaticContact NE2-CE1 3.98Å; H432-W472 HydrophobicContact CB-CH2 3.8Å; H432-W472 HydrophobicContact CB-CZ2 3.42Å; H432-W472 VanDerWaalsContact CB-CZ2 3.42Å; H432-W472 AromaticContact CG-CZ2 3.82Å
433Q94Very high95.2Very high119 Ų11947.7 Ų47.756%0.55627%0.27SS*.EExtended strand (participates in β ladder)trans-129.4124.5176.9174.4177-14.100108.5F421F421-Q433 HydrophobicContact CD1-CB 3.6Å; F421-Q433 HydrophobicContact CD1-CG 3.66Å; F421-Q433 HydrophobicContact CE1-CB 3.79Å; F421-Q433 HydrophobicContact CE1-CG 3.38Å; F421-Q433 HydrophobicContact CZ-CG 4.12Å
434Y94.5Very high95.2Very high4 Ų448.1 Ų48.12%0.01627%0.272CS..PPolyproline II helixtrans-81.2155.4171.4-67.4-88.4000110.7D106 V420 V422 H432 A436 I453 Y465 N466 V467D106-Y434 HydrophobicContact CB-CD1 3.86Å; D106-Y434 HydrophobicContact CB-CE1 3.91Å; V420-Y434 HydrophobicContact CB-CD2 3.94Å; V420-Y434 HydrophobicContact CB-CG 4.37Å; V420-Y434 HydrophobicContact CG1-CD2 3.77Å; V420-Y434 HydrophobicContact CG1-CE2 4.26Å; V420-Y434 WeakPolarHBondContact O-CD2 3.32Å; V420-Y434 PolarHBondContact O-N 3.4Å; V422-Y434 HydrophobicContact CG2-CE2 3.97Å; H432-Y434 AromaticContact CD2-CE2 3.68Å; H432-Y434 AromaticContact CD2-CZ 3.71Å; H432-Y434 AromaticContact NE2-CE1 3.98Å; Y434-A436 PolarHBondContact O-N 3.02Å; Y434-I453 HydrophobicContact CE2-CD1 3.62Å; Y434-Y465 AromaticContact CD1-CD1 3.48Å; Y434-Y465 HydrophobicContact CD1-CD1 3.48Å; Y434-Y465 VanDerWaalsContact CD1-CD1 3.48Å; Y434-Y465 HydrophobicContact CD1-CE1 4.06Å; Y434-Y465 AromaticContact CD1-CG 3.94Å; Y434-Y465 HydrophobicContact CD1-CG 3.94Å; Y434-Y465 HydrophobicContact CE1-CD1 4.07Å; Y434-Y465 HydrophobicContact CE1-CG 4.19Å; Y434-Y465 HydrophobicContact CG-CD1 4Å; Y434-Y465 HydrophobicContact CG-CE1 4.24Å; Y434-Y465 HydrophobicContact CG-CG 4.34Å; Y434-N466 WeakPolarHBondContact CE1-O 3.25Å; Y434-N466 PolarHBondContact OH-O 3.35Å; Y434-V467 WeakPolarHBondContact OH-CB 3.13Å
435C89.5Confident95.3Very high109 Ų10947.8 Ų47.874%0.73627%0.271SS*.PPolyproline II helixtrans-54.5131.6172.4-64.40000110.7
436A91.1Very high95.3Very high61 Ų6148.9 Ų48.950%0.50428%0.277SS..PPolyproline II helixtrans-65.1138.8179.500000111.2G418 A419 Y434G418-A436 WeakPolarHBondContact O-CA 3.41Å; A419-A436 HydrophobicContact CB-CB 4.18Å; Y434-A436 PolarHBondContact O-N 3.02Å
437C93Very high95.3Very high31 Ų3144.3 Ų44.321%0.20925%0.253CS..  trans-80.1177.1171.9-65.60000112.6G418 S439 L457 Y465G418-C437 PolarHBondContact O-N 3.3Å; C437-S439 PolarHBondContact O-N 2.86Å; C437-L457 HydrophobicContact CB-CD2 3.29Å; C437-Y465 PolarHBondContact SG-OH 2.95Å
438D90.6Very high95.2Very high126 Ų12641 Ų4167%0.67424%0.237SC*.SBendtrans-70.4-8.8179.368.5-6.6000115.1S459D438-S459 PolarHBondContact OD1-OG 3.11Å
439S96.8Very high94.8Very high23 Ų2342.1 Ų42.116%0.16124%0.243CC..SBendtrans-159163.7-171.959.80000112.2G418 C437 L457 S459G418-S439 WeakPolarHBondContact CA-O 3.49Å; C437-S439 PolarHBondContact O-N 2.86Å; S439-L457 WeakPolarHBondContact O-CD2 3.43Å; S439-L457 WeakPolarHBondContact OG-CD2 3.37Å; S439-S459 VanDerWaalsContact OG-CB 3.29Å; S439-S459 WeakPolarHBondContact OG-CB 3.49Å; S439-S459 PolarHBondContact OG-N 3.36Å; S439-S459 PolarHBondContact OG-OG 2.92Å; S439-S459 VanDerWaalsContact OG-OG 3.1Å
440A98Very high94.5Very high14 Ų1440 Ų4012%0.11623%0.23CC..  trans-56.4138-178.500000112.8K416 L457 A458K416-A440 HydrophobicContact CG-CB 4.38Å; K416-A440 WeakPolarHBondContact O-CA 3.26Å; K416-A440 WeakPolarHBondContact O-CB 3.39Å; A440-L457 CarbonylContact O-C 3.59Å; A440-L457 WeakPolarHBondContact O-CA 3.1Å; A440-A458 HydrophobicContact CB-CB 4.14Å; A440-A458 PolarHBondContact O-N 2.98Å
441I98.4Very high94.2Very high0 Ų040.5 Ų40.50%022%0.223CC..EExtended strand (participates in β ladder)trans-73.9132.3166.9-49.3-51.9000108T400 S415 V420 S443 A455 L457T400-I441 VanDerWaalsContact CB-O 3.27Å; T400-I441 WeakPolarHBondContact CB-O 3.41Å; T400-I441 PolarHBondContact OG1-O 2.84Å; S415-I441 PolarHBondContact O-N 3.08Å; V420-I441 HydrophobicContact CG2-CD1 4.31Å; V420-I441 HydrophobicContact CG2-CG1 4.13Å; I441-S443 WeakPolarHBondContact CG2-O 3.39Å; I441-A455 HydrophobicContact CD1-CB 4.15Å; I441-A455 HydrophobicContact CG2-CB 4.11Å; I441-L457 HydrophobicContact CD1-CD2 3.69Å; I441-L457 HydrophobicContact CD1-CG 4Å
442K98.2Very high94.2Very high85 Ų8538.4 Ų38.437%0.3721%0.212SC..EExtended strand (participates in β ladder)trans-115.1-26-177.7-68.2-63.3-173.4177.40112.9P118 V119 G456 A458P118-K442 HydrophobicContact CB-CG 4.49Å; V119-K442 WeakPolarHBondContact O-CB 3.3Å; K442-G456 PolarHBondContact N-O 2.86Å; K442-A458 HydrophobicContact CG-CB 4.11Å
443S98.5Very high94.3Very high1 Ų136.8 Ų36.81%0.00720%0.204CC..EExtended strand (participates in β ladder)trans-147.5152.6175.552.70000110.5V119 L122 C401 I441 G456V119-S443 PolarHBondContact O-OG 3.27Å; L122-S443 WeakPolarHBondContact CG-OG 3.39Å; C401-S443 VanDerWaalsContact SG-C 3.58Å; I441-S443 WeakPolarHBondContact CG2-O 3.39Å; S443-G456 PolarHBondContact N-O 3.44Å; S443-G456 PolarHBondContact O-N 3.09Å
444I98.5Very high94.5Very high15 Ų1531.1 Ų31.18%0.07718%0.178CC..EExtended strand (participates in β ladder)trans-141.7141.3178.3-161.9163.3000110C401 C403 V412 V420 I453 L454C401-I444 HydrophobicContact CB-CG2 4.16Å; C403-I444 HydrophobicContact CB-CG2 4.08Å; V412-I444 HydrophobicContact CB-CD1 3.97Å; V412-I444 HydrophobicContact CG1-CD1 3.36Å; V412-I444 HydrophobicContact CG1-CG1 4.41Å; V420-I444 HydrophobicContact CG1-CD1 3.91Å; I444-I453 HydrophobicContact CD1-CG2 3.79Å; I444-I453 HydrophobicContact CG1-CG2 3.77Å; I444-L454 CarbonylContact C-O 3.58Å; I444-L454 VanDerWaalsContact CA-O 3.3Å; I444-L454 WeakPolarHBondContact CA-O 3.44Å
445A98.2Very high94.7Very high9 Ų930.9 Ų30.97%0.07418%0.177CC..EExtended strand (participates in β ladder)trans-143.2151176.700000110.3L122 A124 L454L122-A445 HydrophobicContact CB-CB 3.94Å; A124-A445 HydrophobicContact CB-CB 3.82Å; A445-L454 PolarHBondContact N-O 2.81Å; A445-L454 PolarHBondContact O-N 3.33Å
446L97Very high95.1Very high25 Ų2525.7 Ų25.713%0.13114%0.142CC..EExtended strand (participates in β ladder)trans-103.4135.4171.8-77.2170.1000109.8A124 V412 I453 V467 F469A124-L446 VanDerWaalsContact CB-O 3.31Å; A124-L446 WeakPolarHBondContact CB-O 3.13Å; V412-L446 HydrophobicContact CG2-CD1 4.21Å; V412-L446 HydrophobicContact CG2-CD2 4.06Å; V412-L446 HydrophobicContact CG2-CG 4.37Å; L446-I453 HydrophobicContact CD2-CB 4.45Å; L446-I453 HydrophobicContact CD2-CG1 3.57Å; L446-V467 HydrophobicContact CD2-CG1 4.39Å; L446-F469 HydrophobicContact CD1-CE2 4.45Å; L446-F469 HydrophobicContact CD1-CZ 4.16Å; L446-F469 HydrophobicContact CD2-CE2 4.03Å; L446-F469 HydrophobicContact CD2-CZ 3.92Å
447A94.6Very high95.5Very high1 Ų122.9 Ų22.91%0.00812%0.118CC..  trans-62.3146.8166.600000110T126 W149 N449 H450 F452 L454T126-A447 WeakPolarHBondContact OG1-CA 3.5Å; W149-A447 HydrophobicContact CH2-CB 4.4Å; W149-A447 HydrophobicContact CZ2-CB 3.96Å; A447-N449 WeakPolarHBondContact CB-OD1 3.32Å; A447-N449 PolarHBondContact O-N 3.36Å; A447-N449 VanDerWaalsContact O-N 3.12Å; A447-H450 PolarHBondContact O-N 2.87Å; A447-F452 HydrophobicContact CB-CB 3.91Å; A447-F452 HydrophobicContact CB-CD2 4.34Å; A447-F452 PolarHBondContact N-O 2.84Å; A447-L454 HydrophobicContact CB-CD1 4.35Å
448H91.8Very high95.7Very high37 Ų3722.7 Ų22.717%0.17112%0.119CC..THydrogen-bonded Turntrans-58.7-30.1-175.9-178.768.7000112.3I95 T126 Y127 R406 H450I95-H448 WeakPolarHBondContact CG2-O 3.38Å; T126-H448 WeakPolarHBondContact OG1-CB 3.49Å; T126-H448 PolarHBondContact OG1-N 2.86Å; Y127-H448 AromaticContact CD1-CD2 3.74Å; Y127-H448 AromaticContact CD1-CE1 3.3Å; Y127-H448 WeakPolarHBondContact CD1-CE1 3.15Å; Y127-H448 AromaticContact CD1-CG 3.72Å; Y127-H448 AromaticContact CD1-ND1 3.44Å; Y127-H448 WeakPolarHBondContact CD1-ND1 3.33Å; Y127-H448 AromaticContact CD1-NE2 3.47Å; Y127-H448 WeakPolarHBondContact CD1-NE2 3.31Å; Y127-H448 AromaticContact CE1-CE1 3.12Å; Y127-H448 WeakPolarHBondContact CE1-CE1 3.42Å; Y127-H448 AromaticContact CE1-CG 3.98Å; Y127-H448 AromaticContact CE1-ND1 3.22Å; Y127-H448 WeakPolarHBondContact CE1-ND1 3.39Å; Y127-H448 AromaticContact CE1-NE2 3.79Å; Y127-H448 AromaticContact CZ-ND1 3.77Å; R406-H448 PolarHBondContact NH2-ND1 3.49Å; H448-H450 PolarHBondContact O-CD2 2.83Å; H448-H450 PolarHBondContact O-N 3.05Å
449N88.1Confident96Very high27 Ų2717.7 Ų17.714%0.1449%0.094CC..THydrogen-bonded Turntrans-77.9-1.517768.93.6000114.5A447 R451A447-N449 WeakPolarHBondContact CB-OD1 3.32Å; A447-N449 PolarHBondContact O-N 3.36Å; A447-N449 VanDerWaalsContact O-N 3.12Å; N449-R451 PolarHBondContact O-N 2.84Å; N449-R451 PolarHBondContact OD1-N 3.32Å
450H89.1Confident95.9Very high8 Ų816.6 Ų16.64%0.0379%0.086CC..SBendtrans60.919.1-179.2-72.2-152.7000115.8R406 D407 A447 H448 F469R406-H450 WeakPolarHBondContact CB-CE1 3.33Å; R406-H450 WeakPolarHBondContact CB-NE2 3.19Å; R406-H450 PolarHBondContact N-CE1 2.92Å; R406-H450 PolarHBondContact N-NE2 3.15Å; D407-H450 IonicContact OD1-CE1 3.37Å; D407-H450 IonicContact OD1-ND1 2.68Å; A447-H450 PolarHBondContact O-N 2.87Å; H448-H450 PolarHBondContact O-CD2 2.83Å; H448-H450 PolarHBondContact O-N 3.05Å; H450-F469 HydrophobicContact CB-CD2 4.22Å; H450-F469 HydrophobicContact CB-CE2 4.4Å; H450-F469 WeakPolarHBondContact O-CD2 3.5Å
451R89.7Confident95.8Very high71 Ų7116.1 Ų16.127%0.2688%0.082SC..SBendtrans-102-13.1-179.8-70.3178.9173.5178.3-5.1113.9S96 L98 N449 N466 V467S96-R451 PolarHBondContact O-NH2 3.27Å; L98-R451 VanDerWaalsContact C-NH2 3.31Å; L98-R451 PolarHBondContact O-NH2 2.84Å; N449-R451 PolarHBondContact O-N 2.84Å; N449-R451 PolarHBondContact OD1-N 3.32Å; R451-N466 WeakPolarHBondContact O-CA 3.28Å; R451-N466 PolarHBondContact O-OD1 3.04Å; R451-V467 WeakPolarHBondContact CA-O 3.43Å; R451-V467 PolarHBondContact O-N 3.1Å
452F94.4Very high95.7Very high6 Ų616.1 Ų16.13%0.0268%0.082CC..EExtended strand (participates in β ladder)trans-134.6135.6-174.2-55.9-81.9000112.1W149 F153 A447 V464 Y465W149-F452 HydrophobicContact CH2-CB 3.74Å; W149-F452 HydrophobicContact CH2-CD1 4.34Å; W149-F452 AromaticContact CH2-CD2 3.7Å; W149-F452 HydrophobicContact CH2-CD2 3.7Å; W149-F452 HydrophobicContact CH2-CE2 4.38Å; W149-F452 AromaticContact CH2-CG 3.66Å; W149-F452 HydrophobicContact CH2-CG 3.66Å; W149-F452 HydrophobicContact CZ2-CB 4.23Å; W149-F452 AromaticContact CZ2-CD2 3.48Å; W149-F452 HydrophobicContact CZ2-CD2 3.48Å; W149-F452 VanDerWaalsContact CZ2-CD2 3.48Å; W149-F452 HydrophobicContact CZ2-CE2 4.02Å; W149-F452 AromaticContact CZ2-CG 3.96Å; W149-F452 HydrophobicContact CZ2-CG 3.96Å; F153-F452 AromaticContact CD1-CE1 3.92Å; F153-F452 HydrophobicContact CD1-CE1 3.92Å; F153-F452 AromaticContact CD1-CZ 3.7Å; F153-F452 HydrophobicContact CD1-CZ 3.7Å; F153-F452 AromaticContact CE1-CE1 3.93Å; F153-F452 HydrophobicContact CE1-CE1 3.93Å; F153-F452 HydrophobicContact CE1-CZ 4.13Å; A447-F452 HydrophobicContact CB-CB 3.91Å; A447-F452 HydrophobicContact CB-CD2 4.34Å; A447-F452 PolarHBondContact N-O 2.84Å; F452-V464 HydrophobicContact CB-CG1 4.15Å; F452-V464 HydrophobicContact CD1-CG1 3.98Å; F452-V464 HydrophobicContact CG-CG1 4.38Å; F452-Y465 CarbonylContact C-O 3.59Å; F452-Y465 WeakPolarHBondContact CA-O 3.06Å
453I97.1Very high95.6Very high0 Ų012.2 Ų12.20%07%0.065CC..EExtended strand (participates in β ladder)trans-101.8131.9167.9-61.6159.2000107.5V412 V420 V422 Y434 I444 L446 V464 Y465 V467V412-I453 HydrophobicContact CG1-CD1 3.73Å; V412-I453 HydrophobicContact CG1-CG1 4.16Å; V412-I453 HydrophobicContact CG1-CG2 4.06Å; V412-I453 HydrophobicContact CG2-CD1 4.15Å; V412-I453 HydrophobicContact CG2-CG1 4.27Å; V420-I453 HydrophobicContact CG1-CD1 4.37Å; V420-I453 HydrophobicContact CG1-CG2 4.1Å; V422-I453 HydrophobicContact CG2-CD1 4.26Å; Y434-I453 HydrophobicContact CE2-CD1 3.62Å; I444-I453 HydrophobicContact CD1-CG2 3.79Å; I444-I453 HydrophobicContact CG1-CG2 3.77Å; L446-I453 HydrophobicContact CD2-CB 4.45Å; L446-I453 HydrophobicContact CD2-CG1 3.57Å; I453-V464 CarbonylContact O-C 3.58Å; I453-V464 WeakPolarHBondContact O-CA 3.48Å; I453-Y465 HydrophobicContact CG2-CD2 4.48Å; I453-Y465 PolarHBondContact N-O 3.43Å; I453-Y465 PolarHBondContact O-N 3.32Å; I453-V467 HydrophobicContact CD1-CB 3.71Å; I453-V467 HydrophobicContact CD1-CG1 4.06Å; I453-V467 HydrophobicContact CD1-CG2 3.97Å; I453-V467 HydrophobicContact CG1-CB 4Å; I453-V467 HydrophobicContact CG1-CG1 3.79Å
454L98.2Very high95.5Very high0 Ų012.2 Ų12.20%07%0.065CC..EExtended strand (participates in β ladder)trans-109.7123.9172.6-59.296.4000108.8L122 A124 V135 W149 I444 A445 A447 V463 V464L122-L454 HydrophobicContact CD1-CB 4.1Å; A124-L454 HydrophobicContact CB-CD1 3.98Å; V135-L454 HydrophobicContact CB-CD2 4.22Å; V135-L454 HydrophobicContact CG1-CD2 3.73Å; V135-L454 HydrophobicContact CG2-CD2 3.54Å; W149-L454 HydrophobicContact CE3-CD2 4.42Å; W149-L454 HydrophobicContact CZ3-CD2 4.1Å; I444-L454 CarbonylContact C-O 3.58Å; I444-L454 VanDerWaalsContact CA-O 3.3Å; I444-L454 WeakPolarHBondContact CA-O 3.44Å; A445-L454 PolarHBondContact N-O 2.81Å; A445-L454 PolarHBondContact O-N 3.33Å; A447-L454 HydrophobicContact CB-CD1 4.35Å; L454-V463 CarbonylContact C-O 3.59Å; L454-V463 WeakPolarHBondContact CA-O 3.43Å; L454-V464 HydrophobicContact CD2-CG2 4.32Å; L454-V464 HydrophobicContact CG-CG2 4.45Å
455A98.5Very high95.3Very high0 Ų011.9 Ų11.90%06%0.063CC..EExtended strand (participates in β ladder)trans-118.5122.6-179.500000110.4V420 I441 I462 V463 Y465V420-A455 HydrophobicContact CG2-CB 3.95Å; I441-A455 HydrophobicContact CD1-CB 4.15Å; I441-A455 HydrophobicContact CG2-CB 4.11Å; A455-I462 CarbonylContact O-C 3.57Å; A455-I462 WeakPolarHBondContact O-CA 3.01Å; A455-V463 PolarHBondContact N-O 2.74Å; A455-V463 PolarHBondContact O-N 2.84Å; A455-Y465 HydrophobicContact CB-CE2 4.02Å
456G98.3Very high95Very high0 Ų012.4 Ų12.40%07%0.065CC..EExtended strand (participates in β ladder)trans-93.9128.3176.600000110.5L122 K442 S443L122-G456 VanDerWaalsContact CD1-N 3.3Å; K442-G456 PolarHBondContact N-O 2.86Å; S443-G456 PolarHBondContact N-O 3.44Å; S443-G456 PolarHBondContact O-N 3.09Å
457L98.2Very high94.7Very high1 Ų111.4 Ų11.41%0.0056%0.06CC..EExtended strand (participates in β ladder)trans-104.3156.1-169.7-71122.8000113.3P118 V119 C437 S439 A440 I441 S459 G460 A461 V463P118-L457 WeakPolarHBondContact CA-O 3.39Å; V119-L457 PolarHBondContact N-O 3.29Å; C437-L457 HydrophobicContact CB-CD2 3.29Å; S439-L457 WeakPolarHBondContact O-CD2 3.43Å; S439-L457 WeakPolarHBondContact OG-CD2 3.37Å; A440-L457 CarbonylContact O-C 3.59Å; A440-L457 WeakPolarHBondContact O-CA 3.1Å; I441-L457 HydrophobicContact CD1-CD2 3.69Å; I441-L457 HydrophobicContact CD1-CG 4Å; L457-S459 PolarHBondContact O-N 3Å; L457-G460 PolarHBondContact O-N 3.08Å; L457-G460 VanDerWaalsContact O-N 3.15Å; L457-A461 HydrophobicContact CB-CB 4.38Å; L457-A461 WeakPolarHBondContact CB-O 3.22Å; L457-A461 HydrophobicContact CD1-CB 3.82Å; L457-A461 PolarHBondContact N-O 2.82Å; L457-V463 HydrophobicContact CD1-CB 4.11Å; L457-V463 HydrophobicContact CD1-CG2 3.32Å
458A98Very high94.4Very high28 Ų2813.7 Ų13.723%0.2317%0.072CC..THydrogen-bonded Turntrans-64.1-23.1170.600000113P118 A440 K442 G460P118-A458 WeakPolarHBondContact CG-O 3.45Å; A440-A458 HydrophobicContact CB-CB 4.14Å; A440-A458 PolarHBondContact O-N 2.98Å; K442-A458 HydrophobicContact CG-CB 4.11Å; A458-G460 PolarHBondContact O-N 2.94Å
459S96Very high94.2Very high20 Ų2012 Ų1214%0.146%0.064CC..THydrogen-bonded Turntrans-74.7-3.9173.962.40000114.7N116 D438 S439 L457N116-S459 WeakPolarHBondContact CA-O 3.27Å; D438-S459 PolarHBondContact OD1-OG 3.11Å; S439-S459 VanDerWaalsContact OG-CB 3.29Å; S439-S459 WeakPolarHBondContact OG-CB 3.49Å; S439-S459 PolarHBondContact OG-N 3.36Å; S439-S459 PolarHBondContact OG-OG 2.92Å; S439-S459 VanDerWaalsContact OG-OG 3.1Å; L457-S459 PolarHBondContact O-N 3Å
460G94.7Very high93.8Very high0 Ų011 Ų110%06%0.059CC..SBendtrans81.816.2-174.700000114.5F113 S117 L457 A458F113-G460 WeakPolarHBondContact CB-O 3.33Å; F113-G460 WeakPolarHBondContact CD2-O 3.4Å; F113-G460 PolarHBondContact N-O 3.28Å; S117-G460 WeakPolarHBondContact O-CA 3.44Å; L457-G460 PolarHBondContact O-N 3.08Å; L457-G460 VanDerWaalsContact O-N 3.15Å; A458-G460 PolarHBondContact O-N 2.94Å
461A95.7Very high93.3Very high5 Ų516.3 Ų16.34%0.0418%0.078CC..EExtended strand (participates in β ladder)trans-96.6158.5172.900000112.7I110 M111 K112 L457I110-A461 HydrophobicContact CG2-CB 4.29Å; M111-A461 CarbonylContact O-C 3.48Å; M111-A461 VanDerWaalsContact O-CA 3.28Å; M111-A461 WeakPolarHBondContact O-CA 3.15Å; K112-A461 HydrophobicContact CB-CB 4.2Å; K112-A461 HydrophobicContact CG-CB 4.26Å; L457-A461 HydrophobicContact CB-CB 4.38Å; L457-A461 WeakPolarHBondContact CB-O 3.22Å; L457-A461 HydrophobicContact CD1-CB 3.82Å; L457-A461 PolarHBondContact N-O 2.82Å
462I97.3Very high93Very high0 Ų015.5 Ų15.50%08%0.075CC..EExtended strand (participates in β ladder)trans-118.1126165.9-60.7174.5000106.9M111 F113 V119 L122 L180 A455M111-I462 HydrophobicContact CE-CB 4.35Å; M111-I462 HydrophobicContact CE-CD1 3.73Å; M111-I462 HydrophobicContact CE-CG1 4.43Å; M111-I462 PolarHBondContact N-O 3Å; M111-I462 PolarHBondContact O-N 3.44Å; F113-I462 HydrophobicContact CE2-CD1 3.78Å; F113-I462 HydrophobicContact CE2-CG1 4.22Å; F113-I462 HydrophobicContact CZ-CD1 3.76Å; V119-I462 HydrophobicContact CG1-CD1 4.47Å; V119-I462 HydrophobicContact CG1-CG1 4.23Å; V119-I462 HydrophobicContact CG2-CG1 4.18Å; L122-I462 HydrophobicContact CD1-CG2 4.48Å; L122-I462 HydrophobicContact CD2-CD1 3.73Å; L122-I462 HydrophobicContact CD2-CG1 4.2Å; L180-I462 HydrophobicContact CD2-CB 4.42Å; L180-I462 HydrophobicContact CD2-CG2 3.88Å; A455-I462 CarbonylContact O-C 3.57Å; A455-I462 WeakPolarHBondContact O-CA 3.01Å
463V96.6Very high92.1Very high2 Ų215.8 Ų15.81%0.0128%0.077CC..EExtended strand (participates in β ladder)trans-108.3135.2175.1177.60000108.9L107 M109 I110 L454 A455 L457 Y465L107-V463 HydrophobicContact CD1-CG1 3.33Å; M109-V463 WeakPolarHBondContact O-CA 3.49Å; I110-V463 HydrophobicContact CB-CG2 4.46Å; I110-V463 HydrophobicContact CD1-CG2 4.39Å; I110-V463 HydrophobicContact CG1-CG2 4.06Å; I110-V463 HydrophobicContact CG2-CG2 4.05Å; L454-V463 CarbonylContact C-O 3.59Å; L454-V463 WeakPolarHBondContact CA-O 3.43Å; A455-V463 PolarHBondContact N-O 2.74Å; A455-V463 PolarHBondContact O-N 2.84Å; L457-V463 HydrophobicContact CD1-CB 4.11Å; L457-V463 HydrophobicContact CD1-CG2 3.32Å; V463-Y465 HydrophobicContact CB-CE2 3.97Å; V463-Y465 HydrophobicContact CG1-CD1 4.32Å; V463-Y465 HydrophobicContact CG1-CD2 3.93Å; V463-Y465 HydrophobicContact CG1-CE1 3.85Å; V463-Y465 HydrophobicContact CG1-CE2 3.4Å; V463-Y465 HydrophobicContact CG1-CG 4.37Å
464V96.2Very high90.8Very high1 Ų123.2 Ų23.21%0.00611%0.111CC..EExtended strand (participates in β ladder)trans-110.1119.2176.1-1750000108.1C108 M109 W149 P179 L180 F452 I453 L454C108-V464 WeakPolarHBondContact CA-O 3.39Å; C108-V464 HydrophobicContact CB-CB 4.32Å; C108-V464 HydrophobicContact CB-CG1 4.14Å; C108-V464 WeakPolarHBondContact CB-O 3.23Å; C108-V464 PolarHBondContact N-O 2.74Å; M109-V464 HydrophobicContact CB-CB 4.27Å; M109-V464 HydrophobicContact CB-CG2 4.43Å; M109-V464 PolarHBondContact N-O 3.42Å; M109-V464 PolarHBondContact O-N 2.75Å; W149-V464 HydrophobicContact CH2-CG1 4.25Å; W149-V464 HydrophobicContact CZ3-CG1 4.28Å; P179-V464 HydrophobicContact CG-CG1 4.4Å; L180-V464 HydrophobicContact CB-CG2 4.39Å; L180-V464 HydrophobicContact CD2-CG2 4.27Å; F452-V464 HydrophobicContact CB-CG1 4.15Å; F452-V464 HydrophobicContact CD1-CG1 3.98Å; F452-V464 HydrophobicContact CG-CG1 4.38Å; I453-V464 CarbonylContact O-C 3.58Å; I453-V464 WeakPolarHBondContact O-CA 3.48Å; L454-V464 HydrophobicContact CD2-CG2 4.32Å; L454-V464 HydrophobicContact CG-CG2 4.45Å
465Y94.5Very high89.2Confident8 Ų826.3 Ų26.33%0.03113%0.126CC..EExtended strand (participates in β ladder)trans-106150.3174.6-58.7-85.9000111D106 L107 V420 Y434 C437 F452 I453 A455 V463D106-Y465 CarbonylContact O-C 3.42Å; D106-Y465 WeakPolarHBondContact O-CA 3.14Å; D106-Y465 VanDerWaalsContact O-CB 3.28Å; D106-Y465 WeakPolarHBondContact O-CB 3.48Å; D106-Y465 WeakPolarHBondContact O-CD1 3.49Å; L107-Y465 HydrophobicContact CD1-CD1 4.4Å; L107-Y465 HydrophobicContact CD1-CE1 4.24Å; V420-Y465 HydrophobicContact CB-CE2 4.36Å; V420-Y465 HydrophobicContact CG2-CD2 4.47Å; V420-Y465 HydrophobicContact CG2-CE2 3.79Å; Y434-Y465 AromaticContact CD1-CD1 3.48Å; Y434-Y465 HydrophobicContact CD1-CD1 3.48Å; Y434-Y465 VanDerWaalsContact CD1-CD1 3.48Å; Y434-Y465 HydrophobicContact CD1-CE1 4.06Å; Y434-Y465 AromaticContact CD1-CG 3.94Å; Y434-Y465 HydrophobicContact CD1-CG 3.94Å; Y434-Y465 HydrophobicContact CE1-CD1 4.07Å; Y434-Y465 HydrophobicContact CE1-CG 4.19Å; Y434-Y465 HydrophobicContact CG-CD1 4Å; Y434-Y465 HydrophobicContact CG-CE1 4.24Å; Y434-Y465 HydrophobicContact CG-CG 4.34Å; C437-Y465 PolarHBondContact SG-OH 2.95Å; F452-Y465 CarbonylContact C-O 3.59Å; F452-Y465 WeakPolarHBondContact CA-O 3.06Å; I453-Y465 HydrophobicContact CG2-CD2 4.48Å; I453-Y465 PolarHBondContact N-O 3.43Å; I453-Y465 PolarHBondContact O-N 3.32Å; A455-Y465 HydrophobicContact CB-CE2 4.02Å; V463-Y465 HydrophobicContact CB-CE2 3.97Å; V463-Y465 HydrophobicContact CG1-CD1 4.32Å; V463-Y465 HydrophobicContact CG1-CD2 3.93Å; V463-Y465 HydrophobicContact CG1-CE1 3.85Å; V463-Y465 HydrophobicContact CG1-CE2 3.4Å; V463-Y465 HydrophobicContact CG1-CG 4.37Å
466N91.9Very high87.6Confident21 Ų2127.6 Ų27.611%0.11213%0.131CC..EExtended strand (participates in β ladder)trans-80.6140.3164.2-172.343.2000109.7M104 D106 Y434 R451M104-N466 HydrophobicContact CB-CB 4.45Å; M104-N466 WeakPolarHBondContact CB-ND2 3.12Å; D106-N466 PolarHBondContact O-N 3.23Å; Y434-N466 WeakPolarHBondContact CE1-O 3.25Å; Y434-N466 PolarHBondContact OH-O 3.35Å; R451-N466 WeakPolarHBondContact O-CA 3.28Å; R451-N466 PolarHBondContact O-OD1 3.04Å
467V90.6Very high85.8Confident3 Ų329.5 Ų29.52%0.01814%0.144CC..  trans-136.4137.817264.90000109.7V422 Y434 L446 R451 I453 F469 W472V422-V467 HydrophobicContact CG2-CG2 4.23Å; Y434-V467 WeakPolarHBondContact OH-CB 3.13Å; L446-V467 HydrophobicContact CD2-CG1 4.39Å; R451-V467 WeakPolarHBondContact CA-O 3.43Å; R451-V467 PolarHBondContact O-N 3.1Å; I453-V467 HydrophobicContact CD1-CB 3.71Å; I453-V467 HydrophobicContact CD1-CG1 4.06Å; I453-V467 HydrophobicContact CD1-CG2 3.97Å; I453-V467 HydrophobicContact CG1-CB 4Å; I453-V467 HydrophobicContact CG1-CG1 3.79Å; V467-F469 HydrophobicContact CB-CE2 4.4Å; V467-F469 HydrophobicContact CG1-CD2 4.16Å; V467-F469 HydrophobicContact CG1-CE2 3.58Å; V467-F469 HydrophobicContact CG1-CZ 4.04Å; V467-F469 HydrophobicContact CG2-CD1 4.19Å; V467-F469 HydrophobicContact CG2-CD2 4.13Å; V467-F469 HydrophobicContact CG2-CE1 3.93Å; V467-F469 HydrophobicContact CG2-CE2 3.87Å; V467-F469 HydrophobicContact CG2-CG 4.29Å; V467-F469 HydrophobicContact CG2-CZ 3.77Å; V467-W472 HydrophobicContact CG2-CZ3 4.2Å
468D87.3Confident83.9Confident49 Ų4935.6 Ų35.626%0.26217%0.172SC..  trans-126.691.4173.8-174.34.5000109.7N470 R471 W472 Y480D468-N470 PolarHBondContact O-N 3.4Å; D468-N470 WeakPolarHBondContact OD1-CB 3.28Å; D468-N470 PolarHBondContact OD1-N 3.23Å; D468-N470 PolarHBondContact OD1-ND2 2.97Å; D468-R471 WeakPolarHBondContact O-CB 3.36Å; D468-R471 PolarHBondContact O-N 3.22Å; D468-W472 WeakPolarHBondContact O-CZ3 3.49Å; D468-Y480 VanDerWaalsContact OD2-CZ 3.3Å; D468-Y480 PolarHBondContact OD2-OH 3.1Å
469F88.1Confident81.9Confident1 Ų141.7 Ų41.70%0.00419%0.189CC..G310 helixtrans-62.5-23.9-179.2-68.2-72.6000113.1I92 Y410 V412 V422 L446 H450 V467 R471 W472 H473I92-F469 HydrophobicContact CD1-CB 3.51Å; I92-F469 HydrophobicContact CD1-CG 4.34Å; Y410-F469 HydrophobicContact CD1-CD1 4.33Å; Y410-F469 HydrophobicContact CD2-CB 3.97Å; Y410-F469 AromaticContact CD2-CD1 3.54Å; Y410-F469 HydrophobicContact CD2-CD1 3.54Å; Y410-F469 HydrophobicContact CD2-CE1 4.33Å; Y410-F469 HydrophobicContact CD2-CG 4Å; Y410-F469 HydrophobicContact CE2-CB 4.04Å; Y410-F469 HydrophobicContact CE2-CD1 4.36Å; Y410-F469 AromaticContact CG-CD1 3.56Å; Y410-F469 HydrophobicContact CG-CD1 3.56Å; Y410-F469 HydrophobicContact CG-CE1 4.07Å; Y410-F469 HydrophobicContact CG-CG 4.46Å; V412-F469 HydrophobicContact CG2-CE1 4.23Å; V412-F469 HydrophobicContact CG2-CZ 3.91Å; V422-F469 HydrophobicContact CG1-CD1 4.16Å; V422-F469 HydrophobicContact CG1-CE1 3.76Å; L446-F469 HydrophobicContact CD1-CE2 4.45Å; L446-F469 HydrophobicContact CD1-CZ 4.16Å; L446-F469 HydrophobicContact CD2-CE2 4.03Å; L446-F469 HydrophobicContact CD2-CZ 3.92Å; H450-F469 HydrophobicContact CB-CD2 4.22Å; H450-F469 HydrophobicContact CB-CE2 4.4Å; H450-F469 WeakPolarHBondContact O-CD2 3.5Å; V467-F469 HydrophobicContact CB-CE2 4.4Å; V467-F469 HydrophobicContact CG1-CD2 4.16Å; V467-F469 HydrophobicContact CG1-CE2 3.58Å; V467-F469 HydrophobicContact CG1-CZ 4.04Å; V467-F469 HydrophobicContact CG2-CD1 4.19Å; V467-F469 HydrophobicContact CG2-CD2 4.13Å; V467-F469 HydrophobicContact CG2-CE1 3.93Å; V467-F469 HydrophobicContact CG2-CE2 3.87Å; V467-F469 HydrophobicContact CG2-CG 4.29Å; V467-F469 HydrophobicContact CG2-CZ 3.77Å; F469-R471 PolarHBondContact O-N 3.25Å; F469-R471 VanDerWaalsContact O-N 3.14Å; F469-W472 HydrophobicContact CD1-CE3 4.43Å; F469-W472 HydrophobicContact CD1-CZ3 4.3Å; F469-W472 PolarHBondContact O-N 3.03Å; F469-H473 PolarHBondContact O-N 3.25Å
470N80.4Confident79.9Confident7 Ų743.2 Ų43.24%0.03719%0.192CC..G310 helixtrans-64.3-22.2178.8-52.6-66.2000112.3I92 M99 D468 W472 H473 Y476 Y480I92-N470 VanDerWaalsContact CG2-OD1 3.32Å; I92-N470 WeakPolarHBondContact CG2-OD1 3.43Å; M99-N470 HydrophobicContact CE-CB 4.21Å; M99-N470 VanDerWaalsContact CE-ND2 3.28Å; M99-N470 WeakPolarHBondContact CE-ND2 3.36Å; M99-N470 WeakPolarHBondContact CE-OD1 3.45Å; M99-N470 HydrophobicContact SD-CB 4.21Å; D468-N470 PolarHBondContact O-N 3.4Å; D468-N470 WeakPolarHBondContact OD1-CB 3.28Å; D468-N470 PolarHBondContact OD1-N 3.23Å; D468-N470 PolarHBondContact OD1-ND2 2.97Å; N470-W472 PolarHBondContact O-N 3.38Å; N470-H473 PolarHBondContact O-N 3.08Å; N470-Y476 HydrophobicContact CB-CD2 4.44Å; N470-Y476 WeakPolarHBondContact O-CB 2.96Å; N470-Y480 HydrophobicContact CB-CE2 4.44Å
471R78.4Confident78Confident119 Ų11947.4 Ų47.445%0.44922%0.218SC..G310 helixtrans-54.6-33.7173.5-172.5-179.9-179-173.52.5112.5D468 F469 Y480D468-R471 WeakPolarHBondContact O-CB 3.36Å; D468-R471 PolarHBondContact O-N 3.22Å; F469-R471 PolarHBondContact O-N 3.25Å; F469-R471 VanDerWaalsContact O-N 3.14Å; R471-Y480 HydrophobicContact CB-CD1 4.44Å; R471-Y480 HydrophobicContact CB-CE1 4.47Å; R471-Y480 HydrophobicContact CB-CG 4.46Å; R471-Y480 HydrophobicContact CG-CD1 4.19Å; R471-Y480 HydrophobicContact CG-CG 4.18Å
472W81.7Confident75.6Confident55 Ų5554.4 Ų54.421%0.20825%0.248CC..THydrogen-bonded Turntrans-106.2-9.3-176.9-54-70.7000113.7Y410 V422 L431 H432 V467 D468 F469 N470Y410-W472 HydrophobicContact CE1-CB 3.86Å; V422-W472 HydrophobicContact CB-CZ3 4.44Å; V422-W472 HydrophobicContact CG1-CE3 4.28Å; V422-W472 HydrophobicContact CG1-CZ3 3.99Å; V422-W472 HydrophobicContact CG2-CH2 4.46Å; V422-W472 HydrophobicContact CG2-CZ3 4.48Å; L431-W472 HydrophobicContact CB-CD2 4.18Å; L431-W472 HydrophobicContact CB-CG 4.19Å; L431-W472 HydrophobicContact CD1-CB 3.91Å; L431-W472 HydrophobicContact CD1-CD2 4.19Å; L431-W472 HydrophobicContact CD1-CG 3.86Å; H432-W472 HydrophobicContact CB-CH2 3.8Å; H432-W472 HydrophobicContact CB-CZ2 3.42Å; H432-W472 VanDerWaalsContact CB-CZ2 3.42Å; H432-W472 AromaticContact CG-CZ2 3.82Å; V467-W472 HydrophobicContact CG2-CZ3 4.2Å; D468-W472 WeakPolarHBondContact O-CZ3 3.49Å; F469-W472 HydrophobicContact CD1-CE3 4.43Å; F469-W472 HydrophobicContact CD1-CZ3 4.3Å; F469-W472 PolarHBondContact O-N 3.03Å; N470-W472 PolarHBondContact O-N 3.38Å
473H75.8Confident73Confident11 Ų1157.8 Ų57.85%0.05128%0.275CS..SBendtrans-63.9135.1177.2-168.1-88.2000111D14 E409 Y410 F469 N470 E475 Y476 S477D14-H473 IonicContact OD2-CE1 3.7Å; D14-H473 IonicContact OD2-NE2 2.93Å; D14-H473 PolarHBondContact OD2-NE2 3.4Å; E409-H473 IonicContact OE1-NE2 3.27Å; E409-H473 IonicContact OE2-CD2 2.76Å; E409-H473 PolarHBondContact OE2-CD2 2.9Å; E409-H473 IonicContact OE2-NE2 2.68Å; Y410-H473 VanDerWaalsContact OH-CA 3.3Å; Y410-H473 WeakPolarHBondContact OH-CA 3.29Å; Y410-H473 PolarHBondContact OH-N 3.37Å; F469-H473 PolarHBondContact O-N 3.25Å; N470-H473 PolarHBondContact O-N 3.08Å; H473-E475 VanDerWaalsContact C-N 3.28Å; H473-E475 IonicContact CE1-OE2 3.64Å; H473-E475 PolarHBondContact ND1-N 3.25Å; H473-E475 PolarHBondContact O-N 3.03Å; H473-Y476 HydrophobicContact CB-CD2 3.96Å; H473-Y476 AromaticContact CG-CD2 3.9Å; H473-Y476 AromaticContact ND1-CD2 3.47Å; H473-Y476 WeakPolarHBondContact ND1-CD2 3.24Å; H473-Y476 AromaticContact ND1-CE2 3.6Å; H473-Y476 PolarHBondContact O-N 3.21Å; H473-S477 WeakPolarHBondContact O-CB 2.92Å; H473-S477 PolarHBondContact O-N 3.27Å
474H69.9Low70.4Confident156 Ų15663 Ų6372%0.72231%0.308SS*.THydrogen-bonded Turntrans-57.9-39.5-171.6178.9-89.7000112.6Y476 S477H474-Y476 VanDerWaalsContact C-N 3.35Å; H474-Y476 PolarHBondContact O-N 3.15Å; H474-S477 PolarHBondContact O-OG 3.37Å
475E65.7Low67.4Low66 Ų6669.9 Ų69.931%0.30834%0.344SS..THydrogen-bonded Turntrans-67.4-29.3178.6-64-175.3165.800114S13 D14 H473S13-E475 VanDerWaalsContact CA-OE1 3.27Å; S13-E475 WeakPolarHBondContact CA-OE1 3.31Å; D14-E475 PolarHBondContact N-OE1 3.13Å; H473-E475 VanDerWaalsContact C-N 3.28Å; H473-E475 IonicContact CE1-OE2 3.64Å; H473-E475 PolarHBondContact ND1-N 3.25Å; H473-E475 PolarHBondContact O-N 3.03Å
476Y63.8Low64.4Low27 Ų2779.4 Ų79.411%0.10640%0.395CS..THydrogen-bonded Turntrans-111.4-19.6-169.1-58.1-66.7000113.8M93 M99 N470 H473 H474 Q478 R479M93-Y476 HydrophobicContact CE-CE2 4.12Å; M93-Y476 WeakPolarHBondContact CE-OH 3.41Å; M93-Y476 HydrophobicContact CG-CE2 4.44Å; M93-Y476 HydrophobicContact SD-CE1 4.5Å; M93-Y476 HydrophobicContact SD-CE2 4.22Å; M93-Y476 PolarHBondContact SD-OH 2.93Å; M99-Y476 HydrophobicContact SD-CD1 4.31Å; M99-Y476 HydrophobicContact SD-CE1 4.35Å; M99-Y476 HydrophobicContact SD-CG 4.45Å; N470-Y476 HydrophobicContact CB-CD2 4.44Å; N470-Y476 WeakPolarHBondContact O-CB 2.96Å; H473-Y476 HydrophobicContact CB-CD2 3.96Å; H473-Y476 AromaticContact CG-CD2 3.9Å; H473-Y476 AromaticContact ND1-CD2 3.47Å; H473-Y476 WeakPolarHBondContact ND1-CD2 3.24Å; H473-Y476 AromaticContact ND1-CE2 3.6Å; H473-Y476 PolarHBondContact O-N 3.21Å; H474-Y476 VanDerWaalsContact C-N 3.35Å; H474-Y476 PolarHBondContact O-N 3.15Å; Y476-Q478 PolarHBondContact O-N 2.94Å; Y476-R479 WeakPolarHBondContact O-CB 3.17Å; Y476-R479 PolarHBondContact O-N 3.22Å
477S60.2Low63.1Low39 Ų3982.4 Ų82.427%0.27341%0.409SS..Hα-helixtrans-48.4-36.7179.962.30000113.5H473 H474 R479 Y480 T481H473-S477 WeakPolarHBondContact O-CB 2.92Å; H473-S477 PolarHBondContact O-N 3.27Å; H474-S477 PolarHBondContact O-OG 3.37Å; S477-R479 VanDerWaalsContact C-N 3.32Å; S477-R479 PolarHBondContact O-N 2.64Å; S477-Y480 PolarHBondContact O-N 2.65Å; S477-T481 PolarHBondContact O-N 3.34Å; S477-T481 PolarHBondContact O-OG1 2.89Å
478Q58.8Low61.6Low130 Ų13086.5 Ų86.561%0.60743%0.43SS*.Hα-helixtrans-67.7-25.7177.7-63.6-171.413.600114.2Y476 T481 K482Y476-Q478 PolarHBondContact O-N 2.94Å; Q478-T481 VanDerWaalsContact CA-OG1 3.26Å; Q478-T481 WeakPolarHBondContact CA-OG1 3.49Å; Q478-T481 PolarHBondContact O-OG1 2.99Å; Q478-K482 PolarHBondContact O-N 3.46Å
479R56.2Low60.2Low156 Ų15688.6 Ų88.659%0.58944%0.439SS*.Hα-helixtrans-78.2-29.9178.4-66.2-171.6178.3-177.71.4112Y476 S477 A483Y476-R479 WeakPolarHBondContact O-CB 3.17Å; Y476-R479 PolarHBondContact O-N 3.22Å; S477-R479 VanDerWaalsContact C-N 3.32Å; S477-R479 PolarHBondContact O-N 2.64Å; R479-A483 PolarHBondContact O-N 3.35Å
480Y54.6Low58.6Low51 Ų5193.8 Ų93.820%0.247%0.465CS..Hα-helixtrans-77.5-37.5174.5-72.4-93.8000112.3D468 N470 R471 S477 K482 A483 T484D468-Y480 VanDerWaalsContact OD2-CZ 3.3Å; D468-Y480 PolarHBondContact OD2-OH 3.1Å; N470-Y480 HydrophobicContact CB-CE2 4.44Å; R471-Y480 HydrophobicContact CB-CD1 4.44Å; R471-Y480 HydrophobicContact CB-CE1 4.47Å; R471-Y480 HydrophobicContact CB-CG 4.46Å; R471-Y480 HydrophobicContact CG-CD1 4.19Å; R471-Y480 HydrophobicContact CG-CG 4.18Å; S477-Y480 PolarHBondContact O-N 2.65Å; Y480-K482 PolarHBondContact O-N 3.42Å; Y480-A483 PolarHBondContact O-N 3.32Å; Y480-A483 VanDerWaalsContact O-N 3.12Å; Y480-T484 PolarHBondContact O-N 2.8Å; Y480-T484 PolarHBondContact O-OG1 2.92Å; Y480-T484 VanDerWaalsContact O-OG1 3.12Å
481T54.1Low57.2Low88 Ų8899.2 Ų99.254%0.5449%0.492SS..Hα-helixtrans-63.6-29.717621.90000112.9S477 Q478S477-T481 PolarHBondContact O-N 3.34Å; S477-T481 PolarHBondContact O-OG1 2.89Å; Q478-T481 VanDerWaalsContact CA-OG1 3.26Å; Q478-T481 WeakPolarHBondContact CA-OG1 3.49Å; Q478-T481 PolarHBondContact O-OG1 2.99Å
482K44.9Very low55.8Low152 Ų15297.9 Ų97.966%0.66149%0.494SS*.Hα-helixtrans-75.4-28.4173.5-72.8-178.5-179.7-178.60113.5Q478 Y480 T484 L485Q478-K482 PolarHBondContact O-N 3.46Å; Y480-K482 PolarHBondContact O-N 3.42Å; K482-T484 VanDerWaalsContact C-N 3.31Å; K482-L485 PolarHBondContact O-N 3.35Å
483A44.2Very low53.9Low71 Ų71100.9 Ų100.959%0.58752%0.515SS*.Hα-helixtrans-72.9-23.6179.500000112.9R479 Y480 L485R479-A483 PolarHBondContact O-N 3.35Å; Y480-A483 PolarHBondContact O-N 3.32Å; Y480-A483 VanDerWaalsContact O-N 3.12Å; A483-L485 VanDerWaalsContact C-N 3.33Å
484T41.4Very low52.2Low113 Ų113107.8 Ų107.869%0.69355%0.551SS**THydrogen-bonded Turntrans-83.5-3.1174.50.80000114.3Y480 K482Y480-T484 PolarHBondContact O-N 2.8Å; Y480-T484 PolarHBondContact O-OG1 2.92Å; Y480-T484 VanDerWaalsContact O-OG1 3.12Å; K482-T484 VanDerWaalsContact C-N 3.31Å
485L33Very low50.8Low144 Ų144103.8 Ų103.875%0.75454%0.536SS*.THydrogen-bonded Turntrans-103.76.9-176.9-83.2162.6000114.2K482 A483K482-L485 PolarHBondContact O-N 3.35Å; A483-L485 VanDerWaalsContact C-N 3.33Å
486N32.3Very low49.4Very low209 Ų209107.3 Ų107.3100%1.11856%0.557SS**  trans-121.20166.9-70-15.6000109

Retrieved 486 of 486 residues in 276.6 ms (Link to these results)

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