A0A087XGI4_POEFO Loading...

Sphingomyelin phosphodiesterase 3

AlphaFold DB , UniProt , Accession A0A087XGI4, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 692 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M60.4Low89.5Confident107 Ų10764.4 Ų64.453%0.52740%0.402SS..  0-175.40-52-175.3-178.200108.9D448 F517 S520M1-D448 VanDerWaalsContact CA-OD1 3.23Å; M1-D448 WeakPolarHBondContact CA-OD1 3.48Å; M1-D448 WeakPolarHBondContact CB-OD1 3.43Å; M1-D448 WeakPolarHBondContact CG-OD1 3.26Å; M1-D448 PolarHBondContact N-OD1 3.16Å; M1-F517 HydrophobicContact CE-CD2 3.96Å; M1-F517 HydrophobicContact CE-CE2 4.1Å; M1-F517 HydrophobicContact SD-CD2 4.49Å; M1-F517 HydrophobicContact SD-CE2 4.15Å; M1-S520 VanDerWaalsContact CE-OG 3.24Å; M1-S520 WeakPolarHBondContact CE-OG 3.47Å
2V82.3Confident90Very high111 Ų11165.8 Ų65.867%0.67342%0.415SS*.  trans-118.8122.6178.81790000109.7
3L93.4Very high90.5Very high33 Ų3363.8 Ų63.817%0.17340%0.399CS..  trans-77.2126.9175.9-64.1174.2000111.2T5 Y95 Y97 I446 A449L3-T5 PolarHBondContact O-N 3.41Å; L3-Y95 HydrophobicContact CD2-CE2 4.37Å; L3-Y97 HydrophobicContact CB-CD1 3.88Å; L3-Y97 HydrophobicContact CB-CE1 4.38Å; L3-Y97 HydrophobicContact CB-CG 4.06Å; L3-Y97 HydrophobicContact CD1-CD1 4.24Å; L3-Y97 HydrophobicContact CD1-CD2 4.28Å; L3-Y97 HydrophobicContact CD1-CE1 4.06Å; L3-Y97 HydrophobicContact CD1-CE2 4.1Å; L3-Y97 HydrophobicContact CD1-CG 4.33Å; L3-I446 HydrophobicContact CD1-CB 4.42Å; L3-I446 HydrophobicContact CD1-CG2 4.32Å; L3-I446 VanDerWaalsContact CD1-O 3.27Å; L3-I446 WeakPolarHBondContact CD1-O 3.39Å; L3-I446 HydrophobicContact CD2-CG2 4.1Å; L3-A449 HydrophobicContact CD2-CB 3.96Å
4H94.8Very high90.7Very high41 Ų4166.4 Ų66.419%0.1940%0.403CS..  trans-84.1103-174.6-55.1-55.7000112.7T6 Q93 Y95 Y97H4-T6 VanDerWaalsContact C-N 3.31Å; H4-Q93 HydrophobicContact CB-CB 3.87Å; H4-Q93 HydrophobicContact CB-CG 3.95Å; H4-Q93 PolarHBondContact CE1-OE1 2.93Å; H4-Q93 VanDerWaalsContact CE1-OE1 3.25Å; H4-Q93 PolarHBondContact NE2-OE1 2.89Å; H4-Y95 HydrophobicContact CB-CD2 4.42Å; H4-Y95 HydrophobicContact CB-CE2 4.18Å; H4-Y95 AromaticContact CD2-CE2 3.74Å; H4-Y95 AromaticContact CD2-CZ 3.62Å; H4-Y97 WeakPolarHBondContact O-CB 3.33Å; H4-Y97 PolarHBondContact O-N 2.82Å
5T94.6Very high91Very high96 Ų9671.1 Ų71.159%0.58942%0.417SS*.SBendtrans-80.3-8.2177.552.10000114.7L3 L96 Y97L3-T5 PolarHBondContact O-N 3.41Å; T5-L96 VanDerWaalsContact C-CD1 3.48Å; T5-L96 VanDerWaalsContact O-CD1 3.31Å; T5-L96 WeakPolarHBondContact O-CD1 3.29Å; T5-Y97 WeakPolarHBondContact CA-O 3.46Å; T5-Y97 HydrophobicContact CG2-CD1 3.96Å
6T93.3Very high91.4Very high68 Ų6870.2 Ų70.242%0.41741%0.409SS..SBendtrans-139.7146.7178.248.40000109.7H4 Y8H4-T6 VanDerWaalsContact C-N 3.31Å; T6-Y8 PolarHBondContact O-N 2.86Å; T6-Y8 PolarHBondContact OG1-O 3.08Å; T6-Y8 VanDerWaalsContact OG1-O 3.07Å
7P91.9Very high91.6Very high14 Ų1466.9 Ų66.99%0.09139%0.39CS..SBendtrans-66.5-17.2178.8-21.733.8000114.3R92 Q93 L96P7-R92 HydrophobicContact CB-CG 4.3Å; P7-R92 WeakPolarHBondContact O-CA 3.35Å; P7-Q93 PolarHBondContact O-N 3.45Å; P7-L96 HydrophobicContact CG-CD1 4.42Å; P7-L96 HydrophobicContact CG-CD2 4.31Å
8Y94.3Very high91.8Very high3 Ų365.2 Ų65.21%0.01239%0.388CS..SBendtrans-139.3149.7-176.6-63.2-74.8000111.6T6 S10 L13 H14 D17 L88 Q89 V91 R92T6-Y8 PolarHBondContact O-N 2.86Å; T6-Y8 PolarHBondContact OG1-O 3.08Å; T6-Y8 VanDerWaalsContact OG1-O 3.07Å; Y8-S10 VanDerWaalsContact C-N 3.27Å; Y8-S10 PolarHBondContact O-N 3.07Å; Y8-L13 HydrophobicContact CD1-CB 3.98Å; Y8-L13 HydrophobicContact CD1-CD1 4.46Å; Y8-L13 HydrophobicContact CG-CB 3.87Å; Y8-H14 HydrophobicContact CD2-CB 4.41Å; Y8-D17 HydrophobicContact CD2-CB 4.3Å; Y8-D17 HydrophobicContact CE2-CB 3.51Å; Y8-D17 WeakPolarHBondContact CE2-OD2 3.44Å; Y8-D17 PolarHBondContact OH-OD1 3.26Å; Y8-L88 HydrophobicContact CE1-CB 4.08Å; Y8-L88 WeakPolarHBondContact CE1-O 3.32Å; Y8-Q89 PolarHBondContact OH-NE2 2.93Å; Y8-V91 HydrophobicContact CD1-CG2 4.34Å; Y8-V91 HydrophobicContact CE1-CG2 4.36Å; Y8-R92 HydrophobicContact CE1-CB 3.81Å; Y8-R92 HydrophobicContact CE1-CG 4.06Å; Y8-R92 HydrophobicContact CE2-CG 4.48Å; Y8-R92 PolarHBondContact OH-NH1 3.1Å
9S91.4Very high92Very high100 Ų10065.4 Ų65.470%0.69939%0.387SS*.SBendtrans-72.2-10.9-179.755.20000115.4
10S93.6Very high92.3Very high50 Ų5062.1 Ų62.135%0.3537%0.367SS..SBendtrans-141.5150.3178.974.70000112.8Y8 C12 L13 H14Y8-S10 VanDerWaalsContact C-N 3.27Å; Y8-S10 PolarHBondContact O-N 3.07Å; S10-C12 PolarHBondContact O-N 2.8Å; S10-L13 PolarHBondContact O-N 3.19Å; S10-L13 WeakPolarHBondContact OG-CG 3.37Å; S10-L13 PolarHBondContact OG-N 2.77Å; S10-H14 PolarHBondContact O-N 3.28Å; S10-H14 VanDerWaalsContact O-N 3.16Å
11A94.4Very high92.3Very high85 Ų8562.8 Ų62.870%0.70236%0.363SS*.Hα-helixtrans-61.8-29.5176.200000112.9H14 F15A11-H14 PolarHBondContact O-N 3.42Å; A11-F15 WeakPolarHBondContact O-CB 3.23Å; A11-F15 PolarHBondContact O-N 2.57Å
12C95.9Very high94Very high82 Ų8261.7 Ų61.755%0.55437%0.366SS*.Hα-helixtrans-64.4-48.3175.6-177.20000111.6S10 H14 F15 L16S10-C12 PolarHBondContact O-N 2.8Å; C12-H14 VanDerWaalsContact C-N 3.31Å; C12-H14 PolarHBondContact O-N 2.6Å; C12-F15 PolarHBondContact O-N 2.85Å; C12-L16 WeakPolarHBondContact O-CG 3.05Å; C12-L16 PolarHBondContact O-N 3.28Å
13L95.8Very high94.8Very high40 Ų4058.2 Ų58.221%0.20934%0.344CS..Hα-helixtrans-62-39.8176-67.5171.3000111.7Y8 S10 L16 D17 L88 V91Y8-L13 HydrophobicContact CD1-CB 3.98Å; Y8-L13 HydrophobicContact CD1-CD1 4.46Å; Y8-L13 HydrophobicContact CG-CB 3.87Å; S10-L13 PolarHBondContact O-N 3.19Å; S10-L13 WeakPolarHBondContact OG-CG 3.37Å; S10-L13 PolarHBondContact OG-N 2.77Å; L13-L16 PolarHBondContact O-N 3.3Å; L13-D17 PolarHBondContact O-N 2.76Å; L13-L88 HydrophobicContact CB-CD2 4.43Å; L13-L88 HydrophobicContact CD2-CD2 3.5Å; L13-V91 HydrophobicContact CD1-CG2 4.26Å; L13-V91 HydrophobicContact CD2-CG2 4.44Å
14H93.6Very high94.9Very high99 Ų9958 Ų5846%0.45834%0.344SS..Hα-helixtrans-65.2-39175.6-170.3-64.1000112.7Y8 S10 A11 C12 D17 G18Y8-H14 HydrophobicContact CD2-CB 4.41Å; S10-H14 PolarHBondContact O-N 3.28Å; S10-H14 VanDerWaalsContact O-N 3.16Å; A11-H14 PolarHBondContact O-N 3.42Å; C12-H14 VanDerWaalsContact C-N 3.31Å; C12-H14 PolarHBondContact O-N 2.6Å; H14-D17 PolarHBondContact O-N 3.24Å; H14-G18 PolarHBondContact O-N 2.68Å
15F96.1Very high94.9Very high138 Ų13861.1 Ų61.161%0.60536%0.357SS*.Hα-helixtrans-65.3-42.2173.7174.1-97.1000111.5A11 C12 G18 L19A11-F15 WeakPolarHBondContact O-CB 3.23Å; A11-F15 PolarHBondContact O-N 2.57Å; C12-F15 PolarHBondContact O-N 2.85Å; F15-G18 PolarHBondContact O-N 2.84Å; F15-L19 HydrophobicContact CE1-CD2 4.29Å; F15-L19 WeakPolarHBondContact O-CB 3.33Å; F15-L19 PolarHBondContact O-N 2.95Å
16L96.9Very high95Very high56 Ų5659.2 Ų59.229%0.29335%0.346SS..Hα-helixtrans-64.4-39.1176.1-68.9171.7000112.2C12 L13 L19 S20 I84 L88C12-L16 WeakPolarHBondContact O-CG 3.05Å; C12-L16 PolarHBondContact O-N 3.28Å; L13-L16 PolarHBondContact O-N 3.3Å; L16-L19 PolarHBondContact O-N 3.29Å; L16-S20 WeakPolarHBondContact O-CB 3.07Å; L16-S20 PolarHBondContact O-N 2.98Å; L16-S20 PolarHBondContact O-OG 3.02Å; L16-I84 HydrophobicContact CB-CG2 4.32Å; L16-I84 HydrophobicContact CD2-CG2 4.49Å; L16-L88 HydrophobicContact CB-CD1 3.86Å; L16-L88 HydrophobicContact CB-CD2 4.28Å
17D94.4Very high95.1Very high15 Ų1556.7 Ų56.78%0.0833%0.331CS..Hα-helixtrans-62-48.4174-167.649.3000110.2Y8 L13 H14 L19 S20 W21 L88 Q89 R92Y8-D17 HydrophobicContact CD2-CB 4.3Å; Y8-D17 HydrophobicContact CE2-CB 3.51Å; Y8-D17 WeakPolarHBondContact CE2-OD2 3.44Å; Y8-D17 PolarHBondContact OH-OD1 3.26Å; L13-D17 PolarHBondContact O-N 2.76Å; H14-D17 PolarHBondContact O-N 3.24Å; D17-L19 PolarHBondContact O-N 3.43Å; D17-S20 WeakPolarHBondContact CA-OG 3.44Å; D17-S20 PolarHBondContact O-N 2.72Å; D17-S20 PolarHBondContact O-OG 2.69Å; D17-W21 PolarHBondContact O-N 3.33Å; D17-L88 HydrophobicContact CB-CD1 4.07Å; D17-Q89 PolarHBondContact OD1-NE2 2.83Å; D17-R92 IonicContact OD1-NH1 3.34Å; D17-R92 IonicContact OD2-CZ 3.52Å; D17-R92 IonicContact OD2-NH1 3.72Å; D17-R92 PolarHBondContact OD2-NH1 3.22Å
18G94.9Very high95.2Very high35 Ų3559.3 Ų59.336%0.36134%0.34SS..Hα-helixtrans-61.2-41.7176.200000113.9H14 F15 S22H14-G18 PolarHBondContact O-N 2.68Å; F15-G18 PolarHBondContact O-N 2.84Å; G18-S22 WeakPolarHBondContact O-CB 3.43Å; G18-S22 PolarHBondContact O-N 2.97Å; G18-S22 PolarHBondContact O-OG 3.43Å
19L96.6Very high95.2Very high69 Ų6963.8 Ų63.836%0.36136%0.357SS..Hα-helixtrans-64.4-44.4174.2176.462.5000111.3F15 L16 D17 S22 L23F15-L19 HydrophobicContact CE1-CD2 4.29Å; F15-L19 WeakPolarHBondContact O-CB 3.33Å; F15-L19 PolarHBondContact O-N 2.95Å; L16-L19 PolarHBondContact O-N 3.29Å; D17-L19 PolarHBondContact O-N 3.43Å; L19-S22 WeakPolarHBondContact O-CB 3.24Å; L19-S22 PolarHBondContact O-N 3.32Å; L19-L23 WeakPolarHBondContact O-CG 3.31Å; L19-L23 PolarHBondContact O-N 3.49Å; L19-L23 VanDerWaalsContact O-N 3.16Å
20S96.6Very high95.4Very high0 Ų059.6 Ų59.60%033%0.327CS..Hα-helixtrans-63.4-4418076.70000111.9L16 D17 L23 V24 G81 W85L16-S20 WeakPolarHBondContact O-CB 3.07Å; L16-S20 PolarHBondContact O-N 2.98Å; L16-S20 PolarHBondContact O-OG 3.02Å; D17-S20 WeakPolarHBondContact CA-OG 3.44Å; D17-S20 PolarHBondContact O-N 2.72Å; D17-S20 PolarHBondContact O-OG 2.69Å; S20-L23 PolarHBondContact O-N 2.82Å; S20-V24 WeakPolarHBondContact O-CG2 3.27Å; S20-V24 PolarHBondContact O-N 2.74Å; S20-G81 WeakPolarHBondContact CB-O 3.49Å; S20-W85 WeakPolarHBondContact OG-CB 3.43Å
21W94.2Very high95.4Very high76 Ų7660.9 Ų60.929%0.28833%0.329SS..Hα-helixtrans-65.8-36.3173.4-94.1111.4000112.5D17 L23 V24 F25 W85D17-W21 PolarHBondContact O-N 3.33Å; W21-L23 PolarHBondContact O-N 3.22Å; W21-V24 HydrophobicContact CE3-CB 4.37Å; W21-V24 HydrophobicContact CE3-CG1 4.29Å; W21-V24 HydrophobicContact CZ3-CG1 4.12Å; W21-V24 PolarHBondContact O-N 3.31Å; W21-F25 WeakPolarHBondContact O-CA 3.37Å; W21-F25 WeakPolarHBondContact O-CB 3.39Å; W21-F25 PolarHBondContact O-N 2.87Å; W21-W85 AromaticContact CD1-CD1 3.96Å; W21-W85 AromaticContact CD1-NE1 3.99Å; W21-W85 AromaticContact CE2-NE1 3.91Å; W21-W85 AromaticContact NE1-CD1 3.75Å; W21-W85 AromaticContact NE1-NE1 3.31Å
22S96.2Very high95.3Very high84 Ų8457.3 Ų57.359%0.58730%0.298SS*.Hα-helixtrans-62.1-29.8175.5-58.40000112.4G18 L19 P26G18-S22 WeakPolarHBondContact O-CB 3.43Å; G18-S22 PolarHBondContact O-N 2.97Å; G18-S22 PolarHBondContact O-OG 3.43Å; L19-S22 WeakPolarHBondContact O-CB 3.24Å; L19-S22 PolarHBondContact O-N 3.32Å; S22-P26 WeakPolarHBondContact O-CD 3.45Å
23L97.2Very high95Very high39 Ų3957 Ų5720%0.20429%0.285CS..Hα-helixtrans-82-36.1174.7-67.4170.4000113.2L19 S20 W21 F77 A78 L80 I84L19-L23 WeakPolarHBondContact O-CG 3.31Å; L19-L23 PolarHBondContact O-N 3.49Å; L19-L23 VanDerWaalsContact O-N 3.16Å; S20-L23 PolarHBondContact O-N 2.82Å; W21-L23 PolarHBondContact O-N 3.22Å; L23-F77 WeakPolarHBondContact CB-O 3.39Å; L23-F77 HydrophobicContact CD2-CB 4.24Å; L23-F77 HydrophobicContact CD2-CD1 4.27Å; L23-A78 PolarHBondContact O-N 3.33Å; L23-L80 HydrophobicContact CD1-CD2 4.28Å; L23-L80 HydrophobicContact CD1-CG 4.24Å; L23-I84 HydrophobicContact CD1-CD1 4.34Å
24V95.9Very high94.8Very high29 Ų2956.6 Ų56.618%0.17628%0.283CS..Hα-helixtrans-78.5-38.4179.5172.70000112.6S20 W21 C27 Y28S20-V24 WeakPolarHBondContact O-CG2 3.27Å; S20-V24 PolarHBondContact O-N 2.74Å; W21-V24 HydrophobicContact CE3-CB 4.37Å; W21-V24 HydrophobicContact CE3-CG1 4.29Å; W21-V24 HydrophobicContact CZ3-CG1 4.12Å; W21-V24 PolarHBondContact O-N 3.31Å; V24-C27 WeakPolarHBondContact O-CB 3.5Å; V24-C27 PolarHBondContact O-N 3.28Å; V24-C27 VanDerWaalsContact O-N 3.1Å; V24-Y28 PolarHBondContact O-N 3.36Å
25F95Very high94.6Very high105 Ų10556 Ų5646%0.46128%0.283SS..Hα-helixtrans-56.4-42.1-168.4177.5-98.5000114.5W21 C27 Y28 W29W21-F25 WeakPolarHBondContact O-CA 3.37Å; W21-F25 WeakPolarHBondContact O-CB 3.39Å; W21-F25 PolarHBondContact O-N 2.87Å; F25-C27 VanDerWaalsContact C-N 3.34Å; F25-C27 PolarHBondContact O-N 3.16Å; F25-Y28 HydrophobicContact CD2-CD1 4.16Å; F25-Y28 HydrophobicContact CE2-CD1 4.38Å; F25-Y28 PolarHBondContact O-N 3.07Å; F25-W29 HydrophobicContact CE1-CB 4.29Å; F25-W29 HydrophobicContact CE2-CB 4.39Å; F25-W29 HydrophobicContact CZ-CB 4.13Å; F25-W29 HydrophobicContact CZ-CG 4.26Å; F25-W29 VanDerWaalsContact O-CB 3.31Å; F25-W29 WeakPolarHBondContact O-CB 3.34Å; F25-W29 PolarHBondContact O-N 3.2Å
26P95.9Very high94.2Very high56 Ų5649.7 Ų49.736%0.36426%0.256SS..Hα-helixtrans-57.5-46.3176.2-25.535.5000112.1S22 W29 L30S22-P26 WeakPolarHBondContact O-CD 3.45Å; P26-W29 PolarHBondContact O-N 2.89Å; P26-L30 VanDerWaalsContact O-CB 3.29Å; P26-L30 WeakPolarHBondContact O-CB 3.49Å; P26-L30 VanDerWaalsContact O-CD1 3.28Å; P26-L30 WeakPolarHBondContact O-CD1 3.49Å; P26-L30 WeakPolarHBondContact O-CG 3.2Å; P26-L30 PolarHBondContact O-N 3.36Å
27C96.4Very high93.6Very high15 Ų1549.3 Ų49.310%0.10126%0.259CS..Hα-helixtrans-65.3-44.1178.3-176.80000112.2V24 F25 L31 L71 S74 A78V24-C27 WeakPolarHBondContact O-CB 3.5Å; V24-C27 PolarHBondContact O-N 3.28Å; V24-C27 VanDerWaalsContact O-N 3.1Å; F25-C27 VanDerWaalsContact C-N 3.34Å; F25-C27 PolarHBondContact O-N 3.16Å; C27-L31 VanDerWaalsContact O-CB 3.29Å; C27-L31 WeakPolarHBondContact O-CB 3.33Å; C27-L31 PolarHBondContact O-N 3.31Å; C27-L71 HydrophobicContact CB-CD1 4.48Å; C27-L71 WeakPolarHBondContact O-CD1 3.39Å; C27-L71 VanDerWaalsContact SG-CD1 3.53Å; C27-S74 VanDerWaalsContact CA-OG 3.23Å; C27-S74 WeakPolarHBondContact CA-OG 3.46Å; C27-S74 VanDerWaalsContact CB-OG 3.25Å; C27-S74 WeakPolarHBondContact CB-OG 3.23Å; C27-A78 HydrophobicContact CB-CB 3.41Å; C27-A78 VanDerWaalsContact CB-CB 3.41Å
28Y94.3Very high93.1Very high69 Ų6953.4 Ų53.427%0.27129%0.287SS..Hα-helixtrans-58.8-49.9175.9164.1-101.7000111.5V24 F25 L31 D32 P138 D397V24-Y28 PolarHBondContact O-N 3.36Å; F25-Y28 HydrophobicContact CD2-CD1 4.16Å; F25-Y28 HydrophobicContact CE2-CD1 4.38Å; F25-Y28 PolarHBondContact O-N 3.07Å; Y28-L31 PolarHBondContact O-N 2.83Å; Y28-D32 WeakPolarHBondContact O-CB 3.11Å; Y28-D32 PolarHBondContact O-N 2.8Å; Y28-P138 HydrophobicContact CE2-CG 4.44Å; Y28-P138 WeakPolarHBondContact OH-CG 3.48Å; Y28-D397 PolarHBondContact OH-OD2 3.32Å; Y28-D397 VanDerWaalsContact OH-OD2 3.14Å
29W94.2Very high92.8Very high97 Ų9753.6 Ų53.637%0.36728%0.281SS..Hα-helixtrans-66.7-40.8-177.7-178.288.3000112.2F25 P26 D32 R33 Y67F25-W29 HydrophobicContact CE1-CB 4.29Å; F25-W29 HydrophobicContact CE2-CB 4.39Å; F25-W29 HydrophobicContact CZ-CB 4.13Å; F25-W29 HydrophobicContact CZ-CG 4.26Å; F25-W29 VanDerWaalsContact O-CB 3.31Å; F25-W29 WeakPolarHBondContact O-CB 3.34Å; F25-W29 PolarHBondContact O-N 3.2Å; P26-W29 PolarHBondContact O-N 2.89Å; W29-D32 PolarHBondContact O-N 2.18Å; W29-R33 HydrophobicContact CD2-CG 4.03Å; W29-R33 HydrophobicContact CE3-CG 4.34Å; W29-R33 HydrophobicContact CH2-CG 4.23Å; W29-R33 HydrophobicContact CZ2-CG 3.9Å; W29-R33 HydrophobicContact CZ3-CG 4.44Å; W29-R33 WeakPolarHBondContact O-CB 3.38Å; W29-R33 WeakPolarHBondContact O-CG 3.5Å; W29-R33 PolarHBondContact O-N 3.41Å; W29-Y67 HydrophobicContact CH2-CE1 4.21Å; W29-Y67 HydrophobicContact CZ3-CE1 4.05Å
30L94.8Very high92.3Very high13 Ų1351 Ų517%0.06827%0.27CS..Hα-helixtrans-64.5-41176-70.1165.3000111.7P26 L34 Y67 L70 L71P26-L30 VanDerWaalsContact O-CB 3.29Å; P26-L30 WeakPolarHBondContact O-CB 3.49Å; P26-L30 VanDerWaalsContact O-CD1 3.28Å; P26-L30 WeakPolarHBondContact O-CD1 3.49Å; P26-L30 WeakPolarHBondContact O-CG 3.2Å; P26-L30 PolarHBondContact O-N 3.36Å; L30-L34 WeakPolarHBondContact O-CB 3.28Å; L30-L34 PolarHBondContact O-N 3.48Å; L30-Y67 HydrophobicContact CD2-CD1 3.63Å; L30-Y67 HydrophobicContact CD2-CE1 4.25Å; L30-L70 HydrophobicContact CD1-CB 3.73Å; L30-L70 HydrophobicContact CD2-CB 3.93Å; L30-L70 HydrophobicContact CD2-CD1 4.26Å; L30-L70 HydrophobicContact CG-CB 4.5Å; L30-L71 HydrophobicContact CB-CB 4.21Å; L30-L71 HydrophobicContact CB-CD1 4.17Å
31L93.4Very high92.1Very high76 Ų7651 Ų5140%0.39827%0.27SS..Hα-helixtrans-65.4-47.2175.5-179.961.7000111.5C27 Y28 R33 L34 L35 L71C27-L31 VanDerWaalsContact O-CB 3.29Å; C27-L31 WeakPolarHBondContact O-CB 3.33Å; C27-L31 PolarHBondContact O-N 3.31Å; Y28-L31 PolarHBondContact O-N 2.83Å; L31-R33 VanDerWaalsContact C-N 3.34Å; L31-R33 PolarHBondContact O-N 3.25Å; L31-L34 PolarHBondContact O-N 2.81Å; L31-L35 HydrophobicContact CD1-CD1 3.96Å; L31-L35 HydrophobicContact CD1-CG 4.06Å; L31-L35 HydrophobicContact CG-CD1 3.96Å; L31-L35 HydrophobicContact CG-CG 4.43Å; L31-L35 WeakPolarHBondContact O-CB 3.49Å; L31-L35 WeakPolarHBondContact O-CG 3.38Å; L31-L35 PolarHBondContact O-N 2.94Å; L31-L71 HydrophobicContact CB-CD1 4.03Å; L31-L71 HydrophobicContact CD1-CD2 4.2Å
32D92.9Very high91.9Very high10 Ų1049 Ų495%0.05327%0.268CS..Hα-helixtrans-58.1-45177-17756.6000111.3Y28 W29 A36 D139 S140Y28-D32 WeakPolarHBondContact O-CB 3.11Å; Y28-D32 PolarHBondContact O-N 2.8Å; W29-D32 PolarHBondContact O-N 2.18Å; D32-A36 WeakPolarHBondContact O-CB 3.46Å; D32-A36 PolarHBondContact O-N 3.16Å; D32-D139 PolarHBondContact OD1-N 3.36Å; D32-D139 WeakPolarHBondContact OD2-CB 3.31Å; D32-D139 PolarHBondContact OD2-N 3.44Å; D32-S140 VanDerWaalsContact OD1-CB 3.27Å; D32-S140 WeakPolarHBondContact OD1-CB 3.23Å; D32-S140 PolarHBondContact OD1-N 2.88Å; D32-S140 PolarHBondContact OD1-OG 3.42Å
33R90.7Very high91.5Very high75 Ų7547.8 Ų47.828%0.28325%0.254SS..Hα-helixtrans-66.6-38.2177.1-67.7-70.2148.3-148.8-13.4113W29 L31 S37 D139W29-R33 HydrophobicContact CD2-CG 4.03Å; W29-R33 HydrophobicContact CE3-CG 4.34Å; W29-R33 HydrophobicContact CH2-CG 4.23Å; W29-R33 HydrophobicContact CZ2-CG 3.9Å; W29-R33 HydrophobicContact CZ3-CG 4.44Å; W29-R33 WeakPolarHBondContact O-CB 3.38Å; W29-R33 WeakPolarHBondContact O-CG 3.5Å; W29-R33 PolarHBondContact O-N 3.41Å; L31-R33 VanDerWaalsContact C-N 3.34Å; L31-R33 PolarHBondContact O-N 3.25Å; R33-S37 PolarHBondContact O-N 2.8Å; R33-S37 VanDerWaalsContact O-N 3.15Å; R33-D139 IonicContact NH1-OD2 3.04Å
34L89.7Confident91.1Very high33 Ų3347.7 Ų47.717%0.17325%0.252CS..Hα-helixtrans-66.2-48176.7-175.463.7000111L30 L31 S37 A64 L68 L71L30-L34 WeakPolarHBondContact O-CB 3.28Å; L30-L34 PolarHBondContact O-N 3.48Å; L31-L34 PolarHBondContact O-N 2.81Å; L34-S37 WeakPolarHBondContact O-CB 3.27Å; L34-S37 PolarHBondContact O-N 2.89Å; L34-S37 PolarHBondContact O-OG 2.81Å; L34-A64 HydrophobicContact CD1-CB 4.2Å; L34-L68 HydrophobicContact CD2-CD1 4.4Å; L34-L71 HydrophobicContact CD2-CD2 4.15Å
35L89.9Confident90.7Very high85 Ų8552.3 Ų52.345%0.44527%0.27SS..Hα-helixtrans-64.7-41.6177.3-67.8174.9000112.1L31 S37 C38L31-L35 HydrophobicContact CD1-CD1 3.96Å; L31-L35 HydrophobicContact CD1-CG 4.06Å; L31-L35 HydrophobicContact CG-CD1 3.96Å; L31-L35 HydrophobicContact CG-CG 4.43Å; L31-L35 WeakPolarHBondContact O-CB 3.49Å; L31-L35 WeakPolarHBondContact O-CG 3.38Å; L31-L35 PolarHBondContact O-N 2.94Å; L35-S37 PolarHBondContact O-N 2.82Å; L35-C38 WeakPolarHBondContact O-CB 3.04Å; L35-C38 PolarHBondContact O-N 3.36Å
36A88.3Confident90.3Very high6 Ų651.6 Ų51.65%0.0526%0.264CS..Hα-helixtrans-58.3-32.1174.500000112.9D32 C38 V39 R143D32-A36 WeakPolarHBondContact O-CB 3.46Å; D32-A36 PolarHBondContact O-N 3.16Å; A36-C38 VanDerWaalsContact C-N 3.26Å; A36-C38 PolarHBondContact O-N 3.05Å; A36-V39 PolarHBondContact O-N 2.69Å; A36-R143 PolarHBondContact O-NH1 3.06Å
37S84Confident89.7Confident49 Ų4954 Ų5434%0.34327%0.271SS..Hα-helixtrans-68.5-23.9176.480.10000113.8R33 L34 L35R33-S37 PolarHBondContact O-N 2.8Å; R33-S37 VanDerWaalsContact O-N 3.15Å; L34-S37 WeakPolarHBondContact O-CB 3.27Å; L34-S37 PolarHBondContact O-N 2.89Å; L34-S37 PolarHBondContact O-OG 2.81Å; L35-S37 PolarHBondContact O-N 2.82Å
38C85.1Confident89Confident100 Ų10058.5 Ų58.568%0.67629%0.286SS*.Hα-helixtrans-81.3-22.5179-61.40000113.5L35 A36L35-C38 WeakPolarHBondContact O-CB 3.04Å; L35-C38 PolarHBondContact O-N 3.36Å; A36-C38 VanDerWaalsContact C-N 3.26Å; A36-C38 PolarHBondContact O-N 3.05Å
39V86.9Confident88.4Confident40 Ų4059.5 Ų59.524%0.24230%0.303CS..  trans-121105-174.4-171.60000110.3A36 R143 F144A36-V39 PolarHBondContact O-N 2.69Å; V39-R143 HydrophobicContact CB-CB 4.1Å; V39-R143 HydrophobicContact CG1-CB 3.87Å; V39-R143 WeakPolarHBondContact O-CD 3.31Å; V39-R143 PolarHBondContact O-NH1 3.13Å; V39-F144 HydrophobicContact CG2-CE1 4.49Å; V39-F144 HydrophobicContact CG2-CZ 4.15Å
40A87.6Confident87.8Confident14 Ų1461.4 Ų61.412%0.11632%0.316CS..  trans-93.9135.3179.600000112.6E44 K45A40-E44 WeakPolarHBondContact CA-OE2 3.49Å; A40-E44 HydrophobicContact CB-CB 4.4Å; A40-K45 HydrophobicContact CB-CG 4.14Å; A40-K45 WeakPolarHBondContact O-CE 3.49Å; A40-K45 PolarHBondContact O-NZ 3.44Å
41T91.4Very high86.6Confident0 Ų066 Ų660%034%0.34CS..  trans-70.2163.8174.967.30000111.7L43 E44 K45 R143 N146T41-L43 VanDerWaalsContact C-N 3.28Å; T41-L43 PolarHBondContact O-N 2.89Å; T41-E44 PolarHBondContact N-OE2 3.29Å; T41-E44 PolarHBondContact O-N 3.08Å; T41-E44 WeakPolarHBondContact OG1-CG 3.31Å; T41-E44 PolarHBondContact OG1-N 2.99Å; T41-K45 WeakPolarHBondContact O-CB 3.44Å; T41-K45 WeakPolarHBondContact O-CD 3.37Å; T41-K45 VanDerWaalsContact O-CG 3.29Å; T41-K45 WeakPolarHBondContact O-CG 3.35Å; T41-K45 PolarHBondContact O-N 3.24Å; T41-R143 HydrophobicContact CG2-CG 4.26Å; T41-N146 WeakPolarHBondContact CA-OD1 3.39Å; T41-N146 WeakPolarHBondContact CB-O 3.46Å; T41-N146 VanDerWaalsContact CB-OD1 3.26Å; T41-N146 WeakPolarHBondContact CB-OD1 3.36Å; T41-N146 VanDerWaalsContact CG2-O 3.23Å; T41-N146 WeakPolarHBondContact CG2-O 3.47Å
42S90Very high85.3Confident35 Ų3567.7 Ų67.725%0.24536%0.356CS..Hα-helixtrans-63.5-34.4176.267.40000111.6K45 R46 N146 S588S42-K45 PolarHBondContact O-N 2.88Å; S42-R46 WeakPolarHBondContact O-CB 3.32Å; S42-R46 PolarHBondContact O-N 2.99Å; S42-N146 PolarHBondContact N-OD1 3.18Å; S42-N146 PolarHBondContact OG-ND2 3.49Å; S42-S588 PolarHBondContact OG-O 3.27Å
43L87.7Confident83.9Confident57 Ų5769.9 Ų69.930%0.29837%0.372SS..Hα-helixtrans-62.5-49171.4-179.161.5000112.1T41 K45 R46 Q47 Y591T41-L43 VanDerWaalsContact C-N 3.28Å; T41-L43 PolarHBondContact O-N 2.89Å; L43-K45 VanDerWaalsContact C-N 3.3Å; L43-K45 PolarHBondContact O-N 3.46Å; L43-R46 PolarHBondContact O-N 3.39Å; L43-Q47 WeakPolarHBondContact O-CG 3.36Å; L43-Q47 PolarHBondContact O-N 3.32Å; L43-Y591 HydrophobicContact CB-CD1 4.3Å; L43-Y591 HydrophobicContact CB-CD2 3.58Å; L43-Y591 HydrophobicContact CB-CE2 3.99Å; L43-Y591 HydrophobicContact CB-CG 3.73Å; L43-Y591 HydrophobicContact CD2-CD1 4.07Å; L43-Y591 HydrophobicContact CD2-CE1 4.27Å; L43-Y591 HydrophobicContact CD2-CG 4.32Å; L43-Y591 HydrophobicContact CG-CG 4.47Å
44E88.5Confident82.6Confident37 Ų3771 Ų7117%0.17339%0.391CS..Hα-helixtrans-62.2-38.1176.6-73.3175.4177.900111.6A40 T41 R48 R143A40-E44 WeakPolarHBondContact CA-OE2 3.49Å; A40-E44 HydrophobicContact CB-CB 4.4Å; T41-E44 PolarHBondContact N-OE2 3.29Å; T41-E44 PolarHBondContact O-N 3.08Å; T41-E44 WeakPolarHBondContact OG1-CG 3.31Å; T41-E44 PolarHBondContact OG1-N 2.99Å; E44-R48 WeakPolarHBondContact O-CB 3.36Å; E44-R48 WeakPolarHBondContact O-CG 3.49Å; E44-R48 PolarHBondContact O-N 2.73Å; E44-R48 IonicContact OE2-NH2 2.77Å; E44-R48 PolarHBondContact OE2-NH2 3Å; E44-R48 VanDerWaalsContact OE2-NH2 3.09Å; E44-R143 VanDerWaalsContact CD-NH1 3.29Å; E44-R143 IonicContact OE1-CZ 3.76Å; E44-R143 VanDerWaalsContact OE1-CZ 3.3Å; E44-R143 IonicContact OE1-NH1 2.73Å; E44-R143 PolarHBondContact OE1-NH1 3.28Å; E44-R143 IonicContact OE1-NH2 3.18Å; E44-R143 PolarHBondContact OE1-NH2 2.94Å; E44-R143 IonicContact OE2-CZ 3.74Å; E44-R143 IonicContact OE2-NH1 2.81Å; E44-R143 PolarHBondContact OE2-NH1 3.49Å
45K88.1Confident81.5Confident126 Ų12675.9 Ų75.955%0.54841%0.411SS..Hα-helixtrans-64.4-45.1174.4-73.1161.1175.5150.20111.7A40 T41 S42 L43 R48 S49A40-K45 HydrophobicContact CB-CG 4.14Å; A40-K45 WeakPolarHBondContact O-CE 3.49Å; A40-K45 PolarHBondContact O-NZ 3.44Å; T41-K45 WeakPolarHBondContact O-CB 3.44Å; T41-K45 WeakPolarHBondContact O-CD 3.37Å; T41-K45 VanDerWaalsContact O-CG 3.29Å; T41-K45 WeakPolarHBondContact O-CG 3.35Å; T41-K45 PolarHBondContact O-N 3.24Å; S42-K45 PolarHBondContact O-N 2.88Å; L43-K45 VanDerWaalsContact C-N 3.3Å; L43-K45 PolarHBondContact O-N 3.46Å; K45-R48 PolarHBondContact O-N 2.8Å; K45-S49 PolarHBondContact O-N 3.29Å; K45-S49 VanDerWaalsContact O-N 3.08Å
46R85.5Confident80.5Confident90 Ų9075.7 Ų75.734%0.3441%0.41SS..Hα-helixtrans-58.3-48.1175.6-173177.4-179-163.3-1.4110.5S42 L43 S49 Q50 D593S42-R46 WeakPolarHBondContact O-CB 3.32Å; S42-R46 PolarHBondContact O-N 2.99Å; L43-R46 PolarHBondContact O-N 3.39Å; R46-S49 PolarHBondContact O-N 3.39Å; R46-S49 PolarHBondContact O-OG 3.07Å; R46-Q50 WeakPolarHBondContact O-CG 3.42Å; R46-Q50 PolarHBondContact O-N 2.77Å; R46-D593 IonicContact CZ-OD1 2.82Å; R46-D593 IonicContact CZ-OD2 3.71Å; R46-D593 IonicContact NH1-OD1 3.84Å; R46-D593 PolarHBondContact NH1-OD1 3.41Å; R46-D593 IonicContact NH1-OD2 3.36Å; R46-D593 IonicContact NH2-OD1 3.38Å; R46-D593 PolarHBondContact NH2-OD1 3.46Å; R46-D593 IonicContact NH2-OD2 2.77Å; R46-D593 PolarHBondContact NH2-OD2 3.06Å
47Q84.1Confident79.7Confident106 Ų10679.8 Ų79.850%0.49544%0.435SS..Hα-helixtrans-60.3-49.1177.4-71.5170.2-7.400112.6L43 S49 Q50 D51L43-Q47 WeakPolarHBondContact O-CG 3.36Å; L43-Q47 PolarHBondContact O-N 3.32Å; Q47-S49 PolarHBondContact O-N 3.23Å; Q47-Q50 PolarHBondContact O-N 3.49Å; Q47-D51 PolarHBondContact O-N 2.93Å
48R82.8Confident79.1Confident110 Ų11082.2 Ų82.242%0.41544%0.443SS..Hα-helixtrans-61.3-26.8177.3-69.4172.1-152.9-174.87.3113.8E44 K45 D51 L56E44-R48 WeakPolarHBondContact O-CB 3.36Å; E44-R48 WeakPolarHBondContact O-CG 3.49Å; E44-R48 PolarHBondContact O-N 2.73Å; E44-R48 IonicContact OE2-NH2 2.77Å; E44-R48 PolarHBondContact OE2-NH2 3Å; E44-R48 VanDerWaalsContact OE2-NH2 3.09Å; K45-R48 PolarHBondContact O-N 2.8Å; R48-D51 CarbonylContact O-C 3.6Å; R48-L56 HydrophobicContact CG-CD2 3.68Å
49S81.4Confident78.4Confident91 Ų9179.9 Ų79.964%0.63643%0.427SS*.Hα-helixtrans-78.6-24.4175.674.60000113.7K45 R46 Q47K45-S49 PolarHBondContact O-N 3.29Å; K45-S49 VanDerWaalsContact O-N 3.08Å; R46-S49 PolarHBondContact O-N 3.39Å; R46-S49 PolarHBondContact O-OG 3.07Å; Q47-S49 PolarHBondContact O-N 3.23Å
50Q80.2Confident77.9Confident137 Ų13781 Ų8164%0.6444%0.435SS*.Hα-helixtrans-90-35.4-179.4-70.6174.9-14.100112.1R46 Q47R46-Q50 WeakPolarHBondContact O-CG 3.42Å; R46-Q50 PolarHBondContact O-N 2.77Å; Q47-Q50 PolarHBondContact O-N 3.49Å
51D69.9Low77.6Confident108 Ų10886 Ų8658%0.57846%0.459SS*.  trans-121.792.4171.5-174.43.9000109.6Q47 R48 C53Q47-D51 PolarHBondContact O-N 2.93Å; R48-D51 CarbonylContact O-C 3.6Å; D51-C53 PolarHBondContact O-N 3.34Å
52P66.3Low77.2Confident112 Ų11290.6 Ų90.673%0.72749%0.486SS*.  trans-75.355.8178.332.8-35.8000111.2S54P52-S54 PolarHBondContact O-N 2.92Å
53C63.9Low76.9Confident57 Ų5790.4 Ų90.439%0.38549%0.487SS..  trans-73.2108.7-176.7-1560000110.4D51 F55 L56D51-C53 PolarHBondContact O-N 3.34Å; C53-F55 PolarHBondContact O-N 3.23Å; C53-L56 PolarHBondContact O-N 3.42Å
54S63.8Low76.8Confident99 Ų9989 Ų8969%0.69248%0.484SS*.Hα-helixtrans-55-23.3175.357.20000113.1P52 L56 T57 L58P52-S54 PolarHBondContact O-N 2.92Å; S54-L56 VanDerWaalsContact C-N 3.33Å; S54-L56 PolarHBondContact O-N 3.22Å; S54-T57 PolarHBondContact O-N 2.83Å; S54-L58 WeakPolarHBondContact O-CB 3.29Å; S54-L58 PolarHBondContact O-N 3.35Å
55F66.6Low76.9Confident135 Ų13591 Ų9159%0.59250%0.5SS*.Hα-helixtrans-57-39.3173.2-172.4-105.6000113.1C53 L58 C59C53-F55 PolarHBondContact O-N 3.23Å; F55-L58 PolarHBondContact O-N 3.07Å; F55-C59 WeakPolarHBondContact CE1-SG 3.39Å; F55-C59 WeakPolarHBondContact O-CB 3.3Å; F55-C59 PolarHBondContact O-N 2.82Å; F55-C59 PolarHBondContact O-SG 3.43Å
56L67.4Low77Confident80 Ų8089.6 Ų89.642%0.41950%0.497SS..Hα-helixtrans-67.7-43.4179.4-176.565.6000111.3R48 C53 S54 L58 C59 V60R48-L56 HydrophobicContact CG-CD2 3.68Å; C53-L56 PolarHBondContact O-N 3.42Å; S54-L56 VanDerWaalsContact C-N 3.33Å; S54-L56 PolarHBondContact O-N 3.22Å; L56-L58 VanDerWaalsContact C-N 3.33Å; L56-L58 PolarHBondContact O-N 2.82Å; L56-C59 WeakPolarHBondContact O-CB 3.4Å; L56-C59 PolarHBondContact O-N 2.82Å; L56-V60 WeakPolarHBondContact O-CG2 3.45Å; L56-V60 PolarHBondContact O-N 2.87Å
57T71.4Confident77.2Confident93 Ų9388.6 Ų88.657%0.57149%0.494SS*.Hα-helixtrans-62.1-42.1175-53.80000111S54 V60 L61S54-T57 PolarHBondContact O-N 2.83Å; T57-V60 PolarHBondContact O-N 3.17Å; T57-L61 HydrophobicContact CG2-CD1 4.24Å; T57-L61 WeakPolarHBondContact O-CB 3.27Å; T57-L61 VanDerWaalsContact O-CG 3.3Å; T57-L61 WeakPolarHBondContact O-CG 3.4Å; T57-L61 PolarHBondContact O-N 3.32Å
58L71.6Confident77.6Confident100 Ų10087.6 Ų87.652%0.52449%0.492SS..Hα-helixtrans-63.7-42.8174.7-175.364.8000112S54 F55 L56 V60 L61 V62S54-L58 WeakPolarHBondContact O-CB 3.29Å; S54-L58 PolarHBondContact O-N 3.35Å; F55-L58 PolarHBondContact O-N 3.07Å; L56-L58 VanDerWaalsContact C-N 3.33Å; L56-L58 PolarHBondContact O-N 2.82Å; L58-V60 VanDerWaalsContact C-N 3.35Å; L58-V60 PolarHBondContact O-N 2.82Å; L58-L61 PolarHBondContact O-N 3.27Å; L58-V62 HydrophobicContact CD1-CG2 4.46Å; L58-V62 WeakPolarHBondContact O-CG2 3.13Å; L58-V62 PolarHBondContact O-N 3.17Å
59C71.8Confident78.1Confident50 Ų5087.8 Ų87.834%0.33850%0.501SS..Hα-helixtrans-59.4-43.3174.1-77.80000111.6F55 L56 V62 A63F55-C59 WeakPolarHBondContact CE1-SG 3.39Å; F55-C59 WeakPolarHBondContact O-CB 3.3Å; F55-C59 PolarHBondContact O-N 2.82Å; F55-C59 PolarHBondContact O-SG 3.43Å; L56-C59 WeakPolarHBondContact O-CB 3.4Å; L56-C59 PolarHBondContact O-N 2.82Å; C59-V62 PolarHBondContact O-N 3.09Å; C59-A63 WeakPolarHBondContact O-CA 3.45Å; C59-A63 WeakPolarHBondContact O-CB 3.41Å; C59-A63 PolarHBondContact O-N 2.82Å
60V76.8Confident78.8Confident65 Ų6587.3 Ų87.339%0.39449%0.49SS..Hα-helixtrans-65.2-43.5175.4173.60000111.2L56 T57 L58 V62 A63 A64L56-V60 WeakPolarHBondContact O-CG2 3.45Å; L56-V60 PolarHBondContact O-N 2.87Å; T57-V60 PolarHBondContact O-N 3.17Å; L58-V60 VanDerWaalsContact C-N 3.35Å; L58-V60 PolarHBondContact O-N 2.82Å; V60-V62 VanDerWaalsContact C-N 3.28Å; V60-V62 PolarHBondContact O-N 3.28Å; V60-A63 PolarHBondContact O-N 2.91Å; V60-A64 VanDerWaalsContact O-CB 3.23Å; V60-A64 WeakPolarHBondContact O-CB 3.43Å; V60-A64 PolarHBondContact O-N 2.97Å
61L81Confident79.5Confident119 Ų11981.6 Ų81.662%0.62346%0.464SS*.Hα-helixtrans-63-29.8178.4-74.4170.7000113.8T57 L58 P65T57-L61 HydrophobicContact CG2-CD1 4.24Å; T57-L61 WeakPolarHBondContact O-CB 3.27Å; T57-L61 VanDerWaalsContact O-CG 3.3Å; T57-L61 WeakPolarHBondContact O-CG 3.4Å; T57-L61 PolarHBondContact O-N 3.32Å; L58-L61 PolarHBondContact O-N 3.27Å; L61-P65 WeakPolarHBondContact O-CD 3.49Å; L61-P65 VanDerWaalsContact O-CG 3.27Å; L61-P65 WeakPolarHBondContact O-CG 3.37Å
62V82.9Confident80.8Confident96 Ų9681.2 Ų81.258%0.58246%0.462SS*.Hα-helixtrans-90.2-40.8176.4175.70000111.9L58 C59 V60 L66L58-V62 HydrophobicContact CD1-CG2 4.46Å; L58-V62 WeakPolarHBondContact O-CG2 3.13Å; L58-V62 PolarHBondContact O-N 3.17Å; C59-V62 PolarHBondContact O-N 3.09Å; V60-V62 VanDerWaalsContact C-N 3.28Å; V60-V62 PolarHBondContact O-N 3.28Å; V62-L66 PolarHBondContact O-N 2.88Å
63A83.6Confident82.2Confident31 Ų3178.9 Ų78.926%0.25645%0.452SS..Hα-helixtrans-74.4-36.1-176.500000112.7C59 V60 L66 Y67C59-A63 WeakPolarHBondContact O-CA 3.45Å; C59-A63 WeakPolarHBondContact O-CB 3.41Å; C59-A63 PolarHBondContact O-N 2.82Å; V60-A63 PolarHBondContact O-N 2.91Å; A63-L66 PolarHBondContact O-N 2.88Å; A63-Y67 HydrophobicContact CB-CD2 4.05Å; A63-Y67 HydrophobicContact CB-CE2 3.85Å; A63-Y67 WeakPolarHBondContact O-CB 3.35Å; A63-Y67 WeakPolarHBondContact O-CD2 3.49Å; A63-Y67 PolarHBondContact O-N 3.22Å
64A85.7Confident83.8Confident28 Ų2876.7 Ų76.723%0.23144%0.437CS..Hα-helixtrans-64.3-45.3-179.100000113.1L34 V60 L66 Y67 L68L34-A64 HydrophobicContact CD1-CB 4.2Å; V60-A64 VanDerWaalsContact O-CB 3.23Å; V60-A64 WeakPolarHBondContact O-CB 3.43Å; V60-A64 PolarHBondContact O-N 2.97Å; A64-L66 VanDerWaalsContact C-N 3.33Å; A64-L66 PolarHBondContact O-N 3.32Å; A64-Y67 PolarHBondContact O-N 3.37Å; A64-L68 WeakPolarHBondContact O-CB 3.33Å; A64-L68 PolarHBondContact O-N 3.41Å
65P89.8Confident85.4Confident78 Ų7876 Ų7651%0.50643%0.425SS..Hα-helixtrans-61.6-37.9171-24.835.3000113.5L61 L68 L69L61-P65 WeakPolarHBondContact O-CD 3.49Å; L61-P65 VanDerWaalsContact O-CG 3.27Å; L61-P65 WeakPolarHBondContact O-CG 3.37Å; P65-L68 PolarHBondContact O-N 3.08Å; P65-L69 WeakPolarHBondContact O-CB 3.27Å; P65-L69 PolarHBondContact O-N 3.4Å
66L90Very high86.8Confident96 Ų9673.6 Ų73.650%0.50342%0.423SS..Hα-helixtrans-66-47.4177.3-179.962.6000111.6V62 A63 A64 L68 L69 L70V62-L66 PolarHBondContact O-N 2.88Å; A63-L66 PolarHBondContact O-N 2.88Å; A64-L66 VanDerWaalsContact C-N 3.33Å; A64-L66 PolarHBondContact O-N 3.32Å; L66-L68 VanDerWaalsContact C-N 3.33Å; L66-L68 PolarHBondContact O-N 3.34Å; L66-L69 PolarHBondContact O-N 3.11Å; L66-L70 HydrophobicContact CD1-CD1 4.18Å; L66-L70 HydrophobicContact CD1-CG 4.33Å; L66-L70 HydrophobicContact CG-CD1 4.07Å; L66-L70 WeakPolarHBondContact O-CB 3.43Å; L66-L70 VanDerWaalsContact O-CG 3.29Å; L66-L70 WeakPolarHBondContact O-CG 3.25Å; L66-L70 PolarHBondContact O-N 3.24Å
67Y90Very high88.3Confident69 Ų6975.6 Ų75.627%0.27143%0.429SS..Hα-helixtrans-61.3-40.5175.1-74.3-48.9000111.7W29 L30 A63 A64 L70 L71W29-Y67 HydrophobicContact CH2-CE1 4.21Å; W29-Y67 HydrophobicContact CZ3-CE1 4.05Å; L30-Y67 HydrophobicContact CD2-CD1 3.63Å; L30-Y67 HydrophobicContact CD2-CE1 4.25Å; A63-Y67 HydrophobicContact CB-CD2 4.05Å; A63-Y67 HydrophobicContact CB-CE2 3.85Å; A63-Y67 WeakPolarHBondContact O-CB 3.35Å; A63-Y67 WeakPolarHBondContact O-CD2 3.49Å; A63-Y67 PolarHBondContact O-N 3.22Å; A64-Y67 PolarHBondContact O-N 3.37Å; Y67-L70 PolarHBondContact O-N 3.03Å; Y67-L71 WeakPolarHBondContact O-CB 3.48Å; Y67-L71 PolarHBondContact O-N 2.86Å
68L92.4Very high89.5Confident85 Ų8571.7 Ų71.745%0.44541%0.406SS..Hα-helixtrans-64.1-43.7175.5-17862000112.1L34 A64 P65 L66 L71 L72L34-L68 HydrophobicContact CD2-CD1 4.4Å; A64-L68 WeakPolarHBondContact O-CB 3.33Å; A64-L68 PolarHBondContact O-N 3.41Å; P65-L68 PolarHBondContact O-N 3.08Å; L66-L68 VanDerWaalsContact C-N 3.33Å; L66-L68 PolarHBondContact O-N 3.34Å; L68-L71 PolarHBondContact O-N 2.79Å; L68-L72 HydrophobicContact CD1-CG 4.49Å; L68-L72 HydrophobicContact CG-CD1 4.4Å; L68-L72 VanDerWaalsContact O-CG 3.3Å; L68-L72 WeakPolarHBondContact O-CG 3.27Å; L68-L72 PolarHBondContact O-N 2.93Å
69L94.4Very high90.7Very high115 Ų11572 Ų7260%0.60241%0.408SS*.Hα-helixtrans-62-47.2176.5179.765.9000111.7P65 L66 L71 L72 A73P65-L69 WeakPolarHBondContact O-CB 3.27Å; P65-L69 PolarHBondContact O-N 3.4Å; L66-L69 PolarHBondContact O-N 3.11Å; L69-L71 VanDerWaalsContact C-N 3.34Å; L69-L72 PolarHBondContact O-N 2.82Å; L69-A73 WeakPolarHBondContact O-CB 3.48Å; L69-A73 PolarHBondContact O-N 3Å
70L95.1Very high91.9Very high80 Ų8074 Ų7442%0.41942%0.415SS..Hα-helixtrans-64.4-39177.2-68.4172.3000111.5L30 L66 Y67 A73 S74L30-L70 HydrophobicContact CD1-CB 3.73Å; L30-L70 HydrophobicContact CD2-CB 3.93Å; L30-L70 HydrophobicContact CD2-CD1 4.26Å; L30-L70 HydrophobicContact CG-CB 4.5Å; L66-L70 HydrophobicContact CD1-CD1 4.18Å; L66-L70 HydrophobicContact CD1-CG 4.33Å; L66-L70 HydrophobicContact CG-CD1 4.07Å; L66-L70 WeakPolarHBondContact O-CB 3.43Å; L66-L70 VanDerWaalsContact O-CG 3.29Å; L66-L70 WeakPolarHBondContact O-CG 3.25Å; L66-L70 PolarHBondContact O-N 3.24Å; Y67-L70 PolarHBondContact O-N 3.03Å; L70-A73 PolarHBondContact O-N 2.9Å; L70-S74 WeakPolarHBondContact O-CB 3.39Å; L70-S74 PolarHBondContact O-N 2.79Å; L70-S74 PolarHBondContact O-OG 2.96Å
71L95.2Very high92.9Very high18 Ų1871 Ų719%0.09440%0.396CS..Hα-helixtrans-59.6-52.3176.5176.763.1000109.9C27 L30 L31 L34 Y67 L68 L69 A73 S74 L75C27-L71 HydrophobicContact CB-CD1 4.48Å; C27-L71 WeakPolarHBondContact O-CD1 3.39Å; C27-L71 VanDerWaalsContact SG-CD1 3.53Å; L30-L71 HydrophobicContact CB-CB 4.21Å; L30-L71 HydrophobicContact CB-CD1 4.17Å; L31-L71 HydrophobicContact CB-CD1 4.03Å; L31-L71 HydrophobicContact CD1-CD2 4.2Å; L34-L71 HydrophobicContact CD2-CD2 4.15Å; Y67-L71 WeakPolarHBondContact O-CB 3.48Å; Y67-L71 PolarHBondContact O-N 2.86Å; L68-L71 PolarHBondContact O-N 2.79Å; L69-L71 VanDerWaalsContact C-N 3.34Å; L71-A73 VanDerWaalsContact C-N 3.31Å; L71-A73 PolarHBondContact O-N 3.28Å; L71-S74 PolarHBondContact O-N 3.35Å; L71-S74 PolarHBondContact O-OG 3.42Å; L71-L75 PolarHBondContact O-N 2.87Å; L71-L75 VanDerWaalsContact O-N 3.1Å
72L96.3Very high93.5Very high100 Ų10068.8 Ų68.852%0.52438%0.381SS..Hα-helixtrans-58.9-40.4177-68.5173.5000112.4L68 L69 S74 L75L68-L72 HydrophobicContact CD1-CG 4.49Å; L68-L72 HydrophobicContact CG-CD1 4.4Å; L68-L72 VanDerWaalsContact O-CG 3.3Å; L68-L72 WeakPolarHBondContact O-CG 3.27Å; L68-L72 PolarHBondContact O-N 2.93Å; L69-L72 PolarHBondContact O-N 2.82Å; L72-S74 VanDerWaalsContact C-N 3.29Å; L72-S74 PolarHBondContact O-N 2.92Å; L72-L75 HydrophobicContact CD2-CD1 3.9Å; L72-L75 PolarHBondContact O-N 2.65Å
73A96.8Very high94.1Very high63 Ų6369.1 Ų69.152%0.52138%0.379SS..Hα-helixtrans-66.2-29.4175.300000113.2L69 L70 L71 P76L69-A73 WeakPolarHBondContact O-CB 3.48Å; L69-A73 PolarHBondContact O-N 3Å; L70-A73 PolarHBondContact O-N 2.9Å; L71-A73 VanDerWaalsContact C-N 3.31Å; L71-A73 PolarHBondContact O-N 3.28Å; A73-P76 WeakPolarHBondContact O-CD 3.14Å
74S97.2Very high94.6Very high11 Ų1169.9 Ų69.98%0.07738%0.378CS..Hα-helixtrans-83.1-21.6179.573.30000114.6C27 L70 L71 L72 P76 F77 A78C27-S74 VanDerWaalsContact CA-OG 3.23Å; C27-S74 WeakPolarHBondContact CA-OG 3.46Å; C27-S74 VanDerWaalsContact CB-OG 3.25Å; C27-S74 WeakPolarHBondContact CB-OG 3.23Å; L70-S74 WeakPolarHBondContact O-CB 3.39Å; L70-S74 PolarHBondContact O-N 2.79Å; L70-S74 PolarHBondContact O-OG 2.96Å; L71-S74 PolarHBondContact O-N 3.35Å; L71-S74 PolarHBondContact O-OG 3.42Å; L72-S74 VanDerWaalsContact C-N 3.29Å; L72-S74 PolarHBondContact O-N 2.92Å; S74-P76 VanDerWaalsContact C-CD 3.49Å; S74-F77 PolarHBondContact O-N 3.41Å; S74-F77 VanDerWaalsContact O-N 3.13Å; S74-A78 PolarHBondContact O-N 3.43Å
75L97Very high95Very high84 Ų8469.4 Ų69.444%0.4437%0.37SS..Hα-helixtrans-52.8-42.8-176.7-77.8173.2000115L71 L72 F77 A78 L79L71-L75 PolarHBondContact O-N 2.87Å; L71-L75 VanDerWaalsContact O-N 3.1Å; L72-L75 HydrophobicContact CD2-CD1 3.9Å; L72-L75 PolarHBondContact O-N 2.65Å; L75-F77 VanDerWaalsContact C-N 3.33Å; L75-F77 PolarHBondContact O-N 3.05Å; L75-A78 PolarHBondContact O-N 3.39Å; L75-L79 WeakPolarHBondContact O-CB 3.39Å; L75-L79 PolarHBondContact O-N 2.62Å
76P97.4Very high95.1Very high85 Ų8566.7 Ų66.755%0.55236%0.355SS*.Hα-helixtrans-64.3-37.1179.5-22.434.8000112.9A73 S74 L80A73-P76 WeakPolarHBondContact O-CD 3.14Å; S74-P76 VanDerWaalsContact C-CD 3.49Å; P76-L80 PolarHBondContact O-N 3.48Å; P76-L80 VanDerWaalsContact O-N 3.14Å
77F97.2Very high95.1Very high121 Ų12166.3 Ų66.353%0.53136%0.358SS..Hα-helixtrans-69.5-43.8175.8-58.6-80000110.6L23 S74 L75 L79 L80 G81L23-F77 WeakPolarHBondContact CB-O 3.39Å; L23-F77 HydrophobicContact CD2-CB 4.24Å; L23-F77 HydrophobicContact CD2-CD1 4.27Å; S74-F77 PolarHBondContact O-N 3.41Å; S74-F77 VanDerWaalsContact O-N 3.13Å; L75-F77 VanDerWaalsContact C-N 3.33Å; L75-F77 PolarHBondContact O-N 3.05Å; F77-L79 VanDerWaalsContact C-N 3.32Å; F77-L79 PolarHBondContact O-N 2.88Å; F77-L80 PolarHBondContact O-N 3.11Å; F77-G81 PolarHBondContact O-N 3.12Å
78A97.1Very high95.2Very high11 Ų1163.6 Ų63.69%0.09135%0.348CS..Hα-helixtrans-63.3-35.9176.700000112.8L23 C27 S74 L75 G81 F82L23-A78 PolarHBondContact O-N 3.33Å; C27-A78 HydrophobicContact CB-CB 3.41Å; C27-A78 VanDerWaalsContact CB-CB 3.41Å; S74-A78 PolarHBondContact O-N 3.43Å; L75-A78 PolarHBondContact O-N 3.39Å; A78-G81 PolarHBondContact O-N 3.32Å; A78-F82 VanDerWaalsContact O-CB 3.28Å; A78-F82 WeakPolarHBondContact O-CB 3.47Å; A78-F82 PolarHBondContact O-N 2.96Å
79L96.8Very high95.2Very high108 Ų10859.6 Ų59.657%0.56533%0.327SS*.Hα-helixtrans-63.8-46.5172.6178.961.3000111.7L75 F77 F82 I83L75-L79 WeakPolarHBondContact O-CB 3.39Å; L75-L79 PolarHBondContact O-N 2.62Å; F77-L79 VanDerWaalsContact C-N 3.32Å; F77-L79 PolarHBondContact O-N 2.88Å; L79-F82 PolarHBondContact O-N 3.32Å; L79-I83 HydrophobicContact CD1-CD1 4.22Å; L79-I83 HydrophobicContact CG-CD1 4.12Å; L79-I83 VanDerWaalsContact O-CG1 3.29Å; L79-I83 WeakPolarHBondContact O-CG1 3.39Å; L79-I83 PolarHBondContact O-N 2.9Å
80L97.1Very high94.8Very high92 Ų9257.3 Ų57.348%0.48233%0.325SS..Hα-helixtrans-61.1-44.9175.4177.862.2000111.5L23 P76 F77 I83 I84L23-L80 HydrophobicContact CD1-CD2 4.28Å; L23-L80 HydrophobicContact CD1-CG 4.24Å; P76-L80 PolarHBondContact O-N 3.48Å; P76-L80 VanDerWaalsContact O-N 3.14Å; F77-L80 PolarHBondContact O-N 3.11Å; L80-I83 PolarHBondContact O-N 2.99Å; L80-I84 HydrophobicContact CG-CD1 4.47Å; L80-I84 WeakPolarHBondContact O-CG1 3.13Å; L80-I84 PolarHBondContact O-N 3.04Å
81G97Very high94.6Very high0 Ų057.2 Ų57.20%033%0.327CS..Hα-helixtrans-59.1-46.1174.500000111.9S20 F77 A78 I83 I84 W85S20-G81 WeakPolarHBondContact CB-O 3.49Å; F77-G81 PolarHBondContact O-N 3.12Å; A78-G81 PolarHBondContact O-N 3.32Å; G81-I83 VanDerWaalsContact C-N 3.35Å; G81-I83 PolarHBondContact O-N 3.11Å; G81-I84 PolarHBondContact O-N 3.37Å; G81-I84 VanDerWaalsContact O-N 3.14Å; G81-W85 VanDerWaalsContact O-CB 3.25Å; G81-W85 WeakPolarHBondContact O-CB 3.48Å; G81-W85 PolarHBondContact O-N 3.36Å
82F94.5Very high94.5Very high73 Ų7356.7 Ų56.732%0.3232%0.324SS..Hα-helixtrans-61.6-39.3177.5-176.6-92.8000112.9A78 L79 I84 W85 A86 F431A78-F82 VanDerWaalsContact O-CB 3.28Å; A78-F82 WeakPolarHBondContact O-CB 3.47Å; A78-F82 PolarHBondContact O-N 2.96Å; L79-F82 PolarHBondContact O-N 3.32Å; F82-I84 VanDerWaalsContact C-N 3.28Å; F82-I84 PolarHBondContact O-N 3.4Å; F82-W85 AromaticContact CD2-CE3 3.82Å; F82-W85 HydrophobicContact CD2-CE3 3.82Å; F82-W85 HydrophobicContact CD2-CZ3 4.11Å; F82-W85 AromaticContact CE2-CE3 3.93Å; F82-W85 HydrophobicContact CE2-CE3 3.93Å; F82-W85 AromaticContact CE2-CZ3 3.82Å; F82-W85 HydrophobicContact CE2-CZ3 3.82Å; F82-W85 PolarHBondContact O-N 3.42Å; F82-A86 HydrophobicContact CE1-CB 4.16Å; F82-A86 HydrophobicContact CZ-CB 4.17Å; F82-A86 WeakPolarHBondContact O-CB 3.21Å; F82-A86 PolarHBondContact O-N 3.41Å; F82-F431 HydrophobicContact CE2-CE1 4.37Å; F82-F431 HydrophobicContact CE2-CE2 4.44Å; F82-F431 AromaticContact CE2-CZ 3.84Å; F82-F431 HydrophobicContact CE2-CZ 3.84Å; F82-F431 AromaticContact CZ-CE2 4Å; F82-F431 HydrophobicContact CZ-CE2 4Å; F82-F431 AromaticContact CZ-CZ 3.86Å; F82-F431 HydrophobicContact CZ-CZ 3.86Å
83I95.4Very high94.4Very high104 Ų10454 Ų5453%0.53331%0.309SS..Hα-helixtrans-62.5-34.8175.9-70.2163.9000111.6L79 L80 G81 P87L79-I83 HydrophobicContact CD1-CD1 4.22Å; L79-I83 HydrophobicContact CG-CD1 4.12Å; L79-I83 VanDerWaalsContact O-CG1 3.29Å; L79-I83 WeakPolarHBondContact O-CG1 3.39Å; L79-I83 PolarHBondContact O-N 2.9Å; L80-I83 PolarHBondContact O-N 2.99Å; G81-I83 VanDerWaalsContact C-N 3.35Å; G81-I83 PolarHBondContact O-N 3.11Å; I83-P87 WeakPolarHBondContact O-CD 3.48Å; I83-P87 WeakPolarHBondContact O-CG 3.42Å
84I95Very high94.3Very high47 Ų4751.8 Ų51.824%0.24129%0.289CS..Hα-helixtrans-76.6-43.3173.5-60.6165.5000110.6L16 L23 L80 G81 F82 L88L16-I84 HydrophobicContact CB-CG2 4.32Å; L16-I84 HydrophobicContact CD2-CG2 4.49Å; L23-I84 HydrophobicContact CD1-CD1 4.34Å; L80-I84 HydrophobicContact CG-CD1 4.47Å; L80-I84 WeakPolarHBondContact O-CG1 3.13Å; L80-I84 PolarHBondContact O-N 3.04Å; G81-I84 PolarHBondContact O-N 3.37Å; G81-I84 VanDerWaalsContact O-N 3.14Å; F82-I84 VanDerWaalsContact C-N 3.28Å; F82-I84 PolarHBondContact O-N 3.4Å; I84-L88 HydrophobicContact CG2-CD1 4.29Å; I84-L88 WeakPolarHBondContact O-CG 3.49Å
85W93.9Very high94.2Very high17 Ų1751.6 Ų51.66%0.06429%0.287CS..Hα-helixtrans-67.9-47.4-172.8178.773.7000113.3S20 W21 G81 F82 L88 Q89 Y422 F431S20-W85 WeakPolarHBondContact OG-CB 3.43Å; W21-W85 AromaticContact CD1-CD1 3.96Å; W21-W85 AromaticContact CD1-NE1 3.99Å; W21-W85 AromaticContact CE2-NE1 3.91Å; W21-W85 AromaticContact NE1-CD1 3.75Å; W21-W85 AromaticContact NE1-NE1 3.31Å; G81-W85 VanDerWaalsContact O-CB 3.25Å; G81-W85 WeakPolarHBondContact O-CB 3.48Å; G81-W85 PolarHBondContact O-N 3.36Å; F82-W85 AromaticContact CD2-CE3 3.82Å; F82-W85 HydrophobicContact CD2-CE3 3.82Å; F82-W85 HydrophobicContact CD2-CZ3 4.11Å; F82-W85 AromaticContact CE2-CE3 3.93Å; F82-W85 HydrophobicContact CE2-CE3 3.93Å; F82-W85 AromaticContact CE2-CZ3 3.82Å; F82-W85 HydrophobicContact CE2-CZ3 3.82Å; F82-W85 PolarHBondContact O-N 3.42Å; W85-L88 WeakPolarHBondContact O-CB 3.44Å; W85-L88 PolarHBondContact O-N 3.15Å; W85-L88 VanDerWaalsContact O-N 3.08Å; W85-Q89 HydrophobicContact CD2-CG 4.04Å; W85-Q89 VanDerWaalsContact CE2-CD 3.49Å; W85-Q89 HydrophobicContact CE3-CG 4.43Å; W85-Q89 HydrophobicContact CH2-CG 4.25Å; W85-Q89 HydrophobicContact CZ2-CG 3.8Å; W85-Q89 WeakPolarHBondContact O-CG 3.46Å; W85-Q89 PolarHBondContact O-N 3.35Å; W85-Q89 PolarHBondContact O-NE2 3.48Å; W85-Y422 HydrophobicContact CH2-CD1 4.3Å; W85-Y422 HydrophobicContact CH2-CG 4.14Å; W85-Y422 HydrophobicContact CZ2-CD1 4.1Å; W85-Y422 HydrophobicContact CZ2-CD2 4.2Å; W85-Y422 AromaticContact CZ2-CG 3.74Å; W85-Y422 HydrophobicContact CZ2-CG 3.74Å; W85-F431 HydrophobicContact CH2-CE1 4.22Å; W85-F431 HydrophobicContact CH2-CZ 4.18Å; W85-F431 AromaticContact CZ3-CE1 3.94Å; W85-F431 HydrophobicContact CZ3-CE1 3.94Å; W85-F431 AromaticContact CZ3-CZ 3.61Å; W85-F431 HydrophobicContact CZ3-CZ 3.61Å
86A91.1Very high94.2Very high22 Ų2248.5 Ų48.518%0.18227%0.271CS..Hα-helixtrans-61.9-43.3-170.600000113.6F82 L88 Q89F82-A86 HydrophobicContact CE1-CB 4.16Å; F82-A86 HydrophobicContact CZ-CB 4.17Å; F82-A86 WeakPolarHBondContact O-CB 3.21Å; F82-A86 PolarHBondContact O-N 3.41Å; A86-L88 VanDerWaalsContact C-N 3.31Å; A86-L88 PolarHBondContact O-N 2.95Å; A86-Q89 PolarHBondContact O-N 3.21Å
87P90.9Very high94.2Very high87 Ų8745.9 Ų45.957%0.56525%0.25SS*.Hα-helixtrans-62.2-33.3172.6-24.335.3000114I83 Q89 A90I83-P87 WeakPolarHBondContact O-CD 3.48Å; I83-P87 WeakPolarHBondContact O-CG 3.42Å; P87-Q89 PolarHBondContact O-N 2.71Å; P87-A90 PolarHBondContact O-N 2.93Å
88L92.2Very high94.2Very high12 Ų1241.5 Ų41.56%0.06323%0.233CC..Hα-helixtrans-63.2-31.3177.4-62.8169.4000111.4Y8 L13 L16 D17 I84 W85 A86 A90 V91 R92Y8-L88 HydrophobicContact CE1-CB 4.08Å; Y8-L88 WeakPolarHBondContact CE1-O 3.32Å; L13-L88 HydrophobicContact CB-CD2 4.43Å; L13-L88 HydrophobicContact CD2-CD2 3.5Å; L16-L88 HydrophobicContact CB-CD1 3.86Å; L16-L88 HydrophobicContact CB-CD2 4.28Å; D17-L88 HydrophobicContact CB-CD1 4.07Å; I84-L88 HydrophobicContact CG2-CD1 4.29Å; I84-L88 WeakPolarHBondContact O-CG 3.49Å; W85-L88 WeakPolarHBondContact O-CB 3.44Å; W85-L88 PolarHBondContact O-N 3.15Å; W85-L88 VanDerWaalsContact O-N 3.08Å; A86-L88 VanDerWaalsContact C-N 3.31Å; A86-L88 PolarHBondContact O-N 2.95Å; L88-A90 PolarHBondContact O-N 3.13Å; L88-V91 CarbonylContact O-C 3.59Å; L88-V91 VanDerWaalsContact O-CG2 3.23Å; L88-V91 WeakPolarHBondContact O-CG2 3.12Å; L88-V91 PolarHBondContact O-N 2.82Å; L88-R92 PolarHBondContact O-N 3.24Å; L88-R92 VanDerWaalsContact O-N 3.11Å
89Q90.7Very high94.1Very high2 Ų246.3 Ų46.31%0.00925%0.25CC..Hα-helixtrans-66.8-25.5-176.7-50.1-44-58.400112.9Y8 D17 W85 A86 P87 V91 R92 Y422Y8-Q89 PolarHBondContact OH-NE2 2.93Å; D17-Q89 PolarHBondContact OD1-NE2 2.83Å; W85-Q89 HydrophobicContact CD2-CG 4.04Å; W85-Q89 VanDerWaalsContact CE2-CD 3.49Å; W85-Q89 HydrophobicContact CE3-CG 4.43Å; W85-Q89 HydrophobicContact CH2-CG 4.25Å; W85-Q89 HydrophobicContact CZ2-CG 3.8Å; W85-Q89 WeakPolarHBondContact O-CG 3.46Å; W85-Q89 PolarHBondContact O-N 3.35Å; W85-Q89 PolarHBondContact O-NE2 3.48Å; A86-Q89 PolarHBondContact O-N 3.21Å; P87-Q89 PolarHBondContact O-N 2.71Å; Q89-V91 VanDerWaalsContact C-N 3.26Å; Q89-V91 PolarHBondContact O-N 2.85Å; Q89-R92 PolarHBondContact O-N 3.16Å; Q89-Y422 WeakPolarHBondContact CB-O 3Å
90A87.8Confident93.9Very high67 Ų6747.7 Ų47.755%0.55425%0.247SC*.Hα-helixtrans-64.4-29.4173.500000113.1P87 L88P87-A90 PolarHBondContact O-N 2.93Å; L88-A90 PolarHBondContact O-N 3.13Å
91V91Very high93.1Very high77 Ų7752.9 Ų52.947%0.46726%0.261SS..Hα-helixtrans-1074.5-179.9-60.70000113.7Y8 L13 L88 Q89Y8-V91 HydrophobicContact CD1-CG2 4.34Å; Y8-V91 HydrophobicContact CE1-CG2 4.36Å; L13-V91 HydrophobicContact CD1-CG2 4.26Å; L13-V91 HydrophobicContact CD2-CG2 4.44Å; L88-V91 CarbonylContact O-C 3.59Å; L88-V91 VanDerWaalsContact O-CG2 3.23Å; L88-V91 WeakPolarHBondContact O-CG2 3.12Å; L88-V91 PolarHBondContact O-N 2.82Å; Q89-V91 VanDerWaalsContact C-N 3.26Å; Q89-V91 PolarHBondContact O-N 2.85Å
92R92.3Very high91.9Very high7 Ų756.3 Ų56.33%0.02628%0.283CS..SBendtrans-68.7140.4174.9-164.1-175.9-171.589.7-4.1110.4P7 Y8 D17 L88 Q89 D418 R421P7-R92 HydrophobicContact CB-CG 4.3Å; P7-R92 WeakPolarHBondContact O-CA 3.35Å; Y8-R92 HydrophobicContact CE1-CB 3.81Å; Y8-R92 HydrophobicContact CE1-CG 4.06Å; Y8-R92 HydrophobicContact CE2-CG 4.48Å; Y8-R92 PolarHBondContact OH-NH1 3.1Å; D17-R92 IonicContact OD1-NH1 3.34Å; D17-R92 IonicContact OD2-CZ 3.52Å; D17-R92 IonicContact OD2-NH1 3.72Å; D17-R92 PolarHBondContact OD2-NH1 3.22Å; L88-R92 PolarHBondContact O-N 3.24Å; L88-R92 VanDerWaalsContact O-N 3.11Å; Q89-R92 PolarHBondContact O-N 3.16Å; R92-D418 IonicContact CZ-OD2 3.81Å; R92-D418 IonicContact NE-OD2 3.53Å; R92-D418 IonicContact NH2-OD2 2.73Å; R92-D418 PolarHBondContact NH2-OD2 3.28Å; R92-R421 PolarHBondContact O-NE 3.31Å
93Q93.9Very high90.5Very high45 Ų4558.1 Ų58.121%0.2130%0.296CS..  trans-64.2149171.3-61.3-59.2-1.500111H4 P7 Y95H4-Q93 HydrophobicContact CB-CB 3.87Å; H4-Q93 HydrophobicContact CB-CG 3.95Å; H4-Q93 PolarHBondContact CE1-OE1 2.93Å; H4-Q93 VanDerWaalsContact CE1-OE1 3.25Å; H4-Q93 PolarHBondContact NE2-OE1 2.89Å; P7-Q93 PolarHBondContact O-N 3.45Å; Q93-Y95 PolarHBondContact O-N 3.46Å
94P93.7Very high88.4Confident16 Ų1661.3 Ų61.310%0.10431%0.306CS..SBendtrans-74-9.1-173.730.9-35.1000114.4G420 Y451P94-G420 PolarHBondContact O-N 2.74Å; P94-Y451 HydrophobicContact CB-CD1 4.18Å
95Y95.9Very high86.2Confident6 Ų665.5 Ų65.52%0.02433%0.329CS..  trans-162167175.755.9-102.2000109.9L3 H4 Q93 L416 A449 L469L3-Y95 HydrophobicContact CD2-CE2 4.37Å; H4-Y95 HydrophobicContact CB-CD2 4.42Å; H4-Y95 HydrophobicContact CB-CE2 4.18Å; H4-Y95 AromaticContact CD2-CE2 3.74Å; H4-Y95 AromaticContact CD2-CZ 3.62Å; Q93-Y95 PolarHBondContact O-N 3.46Å; Y95-L416 HydrophobicContact CD2-CD2 3.64Å; Y95-L416 HydrophobicContact CE2-CD2 3.82Å; Y95-L416 HydrophobicContact CG-CD2 4.35Å; Y95-A449 HydrophobicContact CE1-CB 3.98Å; Y95-A449 VanDerWaalsContact CE1-O 3.29Å; Y95-A449 WeakPolarHBondContact CE1-O 3.37Å; Y95-A449 HydrophobicContact CE2-CB 4.29Å; Y95-A449 PolarHBondContact OH-O 2.86Å; Y95-L469 HydrophobicContact CD1-CD1 4.48Å
96L96.3Very high84Confident20 Ų2069.6 Ų69.611%0.10535%0.349CS..EExtended strand (participates in β ladder)trans-118110171.3176.959.7000110.7T5 P7 T98 S417 D418T5-L96 VanDerWaalsContact C-CD1 3.48Å; T5-L96 VanDerWaalsContact O-CD1 3.31Å; T5-L96 WeakPolarHBondContact O-CD1 3.29Å; P7-L96 HydrophobicContact CG-CD1 4.42Å; P7-L96 HydrophobicContact CG-CD2 4.31Å; L96-T98 HydrophobicContact CD1-CG2 4.48Å; L96-T98 HydrophobicContact CD2-CG2 4.41Å; L96-T98 HydrophobicContact CG-CG2 4.05Å; L96-S417 WeakPolarHBondContact CA-O 3.4Å; L96-S417 WeakPolarHBondContact CB-O 3.42Å; L96-S417 PolarHBondContact N-O 3.26Å; L96-S417 PolarHBondContact O-N 2.91Å; L96-S417 PolarHBondContact O-OG 3.43Å; L96-D418 HydrophobicContact CB-CB 4.31Å
97Y97.6Very high81.6Confident30 Ų3071.7 Ų71.712%0.11837%0.366CS..EExtended strand (participates in β ladder)trans-81.1129.8170172.7-110.9000110.4L3 H4 T5 Y414 L416 I446L3-Y97 HydrophobicContact CB-CD1 3.88Å; L3-Y97 HydrophobicContact CB-CE1 4.38Å; L3-Y97 HydrophobicContact CB-CG 4.06Å; L3-Y97 HydrophobicContact CD1-CD1 4.24Å; L3-Y97 HydrophobicContact CD1-CD2 4.28Å; L3-Y97 HydrophobicContact CD1-CE1 4.06Å; L3-Y97 HydrophobicContact CD1-CE2 4.1Å; L3-Y97 HydrophobicContact CD1-CG 4.33Å; H4-Y97 WeakPolarHBondContact O-CB 3.33Å; H4-Y97 PolarHBondContact O-N 2.82Å; T5-Y97 WeakPolarHBondContact CA-O 3.46Å; T5-Y97 HydrophobicContact CG2-CD1 3.96Å; Y97-Y414 HydrophobicContact CE2-CD1 4.28Å; Y97-Y414 VanDerWaalsContact OH-CD1 3.31Å; Y97-Y414 WeakPolarHBondContact OH-CD1 3.3Å; Y97-L416 HydrophobicContact CD2-CD2 3.96Å; Y97-L416 HydrophobicContact CG-CD2 4.35Å; Y97-I446 HydrophobicContact CD2-CD1 4.44Å; Y97-I446 HydrophobicContact CE2-CB 4.18Å; Y97-I446 HydrophobicContact CE2-CD1 4.32Å
98T97Very high79Confident29 Ų2974.9 Ų74.918%0.17837%0.373CS..EExtended strand (participates in β ladder)trans-130.1133.1175.356.80000110.4L96 H409 V415L96-T98 HydrophobicContact CD1-CG2 4.48Å; L96-T98 HydrophobicContact CD2-CG2 4.41Å; L96-T98 HydrophobicContact CG-CG2 4.05Å; T98-H409 PolarHBondContact OG1-NE2 2.88Å; T98-V415 PolarHBondContact N-O 2.82Å; T98-V415 PolarHBondContact O-N 2.9Å; T98-V415 PolarHBondContact OG1-O 2.98Å
99Y95.2Very high76.5Confident111 Ų11183 Ų8344%0.43541%0.411SS..EExtended strand (participates in β ladder)trans-112.9136.9171.5172.7-115.3000109.9R101 P413 Y414Y99-R101 HydrophobicContact CE1-CB 4.32Å; Y99-P413 CarbonylContact C-O 3.56Å; Y99-P413 VanDerWaalsContact CA-O 3.27Å; Y99-P413 WeakPolarHBondContact CA-O 3.42Å; Y99-P413 HydrophobicContact CD2-CB 4.27Å; Y99-P413 WeakPolarHBondContact CD2-O 3.25Å; Y99-P413 HydrophobicContact CE2-CB 3.99Å; Y99-Y414 AromaticContact CD2-CD1 3.49Å; Y99-Y414 HydrophobicContact CD2-CD1 3.49Å; Y99-Y414 VanDerWaalsContact CD2-CD1 3.49Å; Y99-Y414 AromaticContact CD2-CE1 3.2Å; Y99-Y414 HydrophobicContact CD2-CE1 3.2Å; Y99-Y414 HydrophobicContact CD2-CG 4.39Å; Y99-Y414 AromaticContact CD2-CZ 3.91Å; Y99-Y414 HydrophobicContact CE2-CD1 4.09Å; Y99-Y414 AromaticContact CE2-CE1 3.37Å; Y99-Y414 HydrophobicContact CE2-CE1 3.37Å; Y99-Y414 HydrophobicContact CE2-CE2 4.5Å; Y99-Y414 AromaticContact CE2-CZ 3.6Å; Y99-Y414 HydrophobicContact CG-CD1 4.4Å; Y99-Y414 HydrophobicContact CG-CE1 4.2Å
100R92.7Very high74.1Confident137 Ų13784.5 Ų84.552%0.51743%0.427SS..  trans-128.3135.7160.1-68.3-169.5177.3-171.7-8.6109.7H409 P413R100-H409 WeakPolarHBondContact CB-ND1 3.46Å; R100-H409 HydrophobicContact CG-CB 4.49Å; R100-P413 PolarHBondContact N-O 2.92Å; R100-P413 WeakPolarHBondContact O-CA 3.29Å; R100-P413 WeakPolarHBondContact O-CB 3.47Å
101R81.8Confident71.5Confident202 Ų20290.4 Ų90.476%0.76244%0.443SS*.PPolyproline II helixtrans-68.6132.6173.8-163.9175.1-162.7160.77.2108.7Y99Y99-R101 HydrophobicContact CE1-CB 4.32Å
102P71.8Confident68.8Low72 Ų7290.1 Ų90.147%0.46845%0.448SS..PPolyproline II helixtrans-58.8140171.6-23.333.8000111P413P102-P413 HydrophobicContact CG-CB 4.2Å; P102-P413 HydrophobicContact CG-CG 4.41Å
103D63.7Low66.1Low111 Ų11191.8 Ų91.859%0.59447%0.468SS*.PPolyproline II helixtrans-65.8135.5176.2-71.9-45.5000110.5N105 Q106 A107D103-N105 PolarHBondContact O-N 3.21Å; D103-N105 VanDerWaalsContact O-N 3.12Å; D103-Q106 PolarHBondContact O-N 2.92Å; D103-A107 PolarHBondContact O-N 3.34Å
104K52.3Low63.4Low171 Ų17192.8 Ų92.874%0.74349%0.491SS*.Hα-helixtrans-54.3-37.8-174.4-67.7-175.7178.7-178.90112.8Q106 A107K104-Q106 VanDerWaalsContact C-N 3.26Å; K104-Q106 PolarHBondContact O-N 3.38Å; K104-A107 WeakPolarHBondContact O-CB 3.44Å; K104-A107 PolarHBondContact O-N 3.08Å; K104-A107 VanDerWaalsContact O-N 3.11Å
105N48.2Very low61.3Low135 Ų13593.3 Ų93.372%0.72250%0.496SS*.Hα-helixtrans-68.6-23.6-178.3-59.26.6000112.9D103D103-N105 PolarHBondContact O-N 3.21Å; D103-N105 VanDerWaalsContact O-N 3.12Å
106Q47.2Very low58.9Low103 Ų10395.3 Ų95.348%0.48152%0.519SS..Hα-helixtrans-82.9-25.6173-66.6-175.77.600112.4D103 K104 E108 G110 R410D103-Q106 PolarHBondContact O-N 2.92Å; K104-Q106 VanDerWaalsContact C-N 3.26Å; K104-Q106 PolarHBondContact O-N 3.38Å; Q106-E108 VanDerWaalsContact C-N 3.27Å; Q106-E108 PolarHBondContact O-N 2.79Å; Q106-G110 PolarHBondContact O-N 3.14Å; Q106-R410 PolarHBondContact OE1-O 2.83Å
107A41.1Very low57.1Low66 Ų6697.1 Ų97.155%0.54553%0.531SS..Hα-helixtrans-67.3-27.6177.300000112.8D103 K104D103-A107 PolarHBondContact O-N 3.34Å; K104-A107 WeakPolarHBondContact O-CB 3.44Å; K104-A107 PolarHBondContact O-N 3.08Å; K104-A107 VanDerWaalsContact O-N 3.11Å
108E36.8Very low55.3Low153 Ų15397.5 Ų97.572%0.71554%0.544SS*.Hα-helixtrans-86.7-32.9-179.2-66.8-176.6163.200113.6Q106 G110Q106-E108 VanDerWaalsContact C-N 3.27Å; Q106-E108 PolarHBondContact O-N 2.79Å; E108-G110 VanDerWaalsContact C-N 3.33Å
109Q38.4Very low53.9Low184 Ų184101.1 Ų101.186%0.8656%0.559SS**Hα-helixtrans-79.6-16.6172.9-73.8-176-12.900113.2Q111Q109-Q111 PolarHBondContact O-N 3.26Å
110G40.5Very low52.9Low33 Ų3396 Ų9634%0.3454%0.539SS..  trans-90.339.6177.700000114.7Q106 E108 A112Q106-G110 PolarHBondContact O-N 3.14Å; E108-G110 VanDerWaalsContact C-N 3.33Å; G110-A112 CarbonylContact O-C 3.53Å; G110-A112 PolarHBondContact O-N 3.4Å
111Q33.4Very low51.7Low191 Ų19197 Ų9789%0.89354%0.543SS*.  trans-72.725.1-177.5-142.6170.520.500114.5Q109Q109-Q111 PolarHBondContact O-N 3.26Å
112A34.6Very low50.4Low70 Ų7088.5 Ų88.558%0.57951%0.513SS*.SBendtrans-119.377.4157.600000108.5G110G110-A112 CarbonylContact O-C 3.53Å; G110-A112 PolarHBondContact O-N 3.4Å
113G35.8Very low49.9Very low43 Ų4392.1 Ų92.144%0.44352%0.524SS..  trans7865.6169.600000115.6A115 R443G113-A115 PolarHBondContact O-N 2.71Å; G113-A115 VanDerWaalsContact O-N 3.13Å; G113-R443 PolarHBondContact O-NH1 3.5Å
114G36.4Very low49.7Very low66 Ų6689.6 Ų89.668%0.6852%0.524SS*.  trans-55.9112.114100000108G116G114-G116 PolarHBondContact O-N 2.96Å
115A49.6Very low51.2Low26 Ų2683.8 Ų83.822%0.21550%0.498CS..  trans-74.362.2-171.300000112.4G113 R443 Y444G113-A115 PolarHBondContact O-N 2.71Å; G113-A115 VanDerWaalsContact O-N 3.13Å; A115-R443 HydrophobicContact CB-CB 4.17Å; A115-Y444 HydrophobicContact CB-CD1 4.26Å; A115-Y444 HydrophobicContact CB-CE1 3.8Å; A115-Y444 HydrophobicContact CB-CE2 4.42Å
116G47.3Very low53.3Low49 Ų4978.8 Ų78.851%0.50547%0.473SS..  trans-64.7148.2166.400000110.4G114 G118G114-G116 PolarHBondContact O-N 2.96Å; G116-G118 PolarHBondContact O-N 2.87Å
117T58.2Low55.6Low57 Ų5773.9 Ų73.935%0.3545%0.45SS..  trans-74.456.1169.6550000110.1P445 H474T117-P445 HydrophobicContact CG2-CG 3.88Å; T117-H474 VanDerWaalsContact CB-CE1 3.48Å; T117-H474 WeakPolarHBondContact CB-CE1 3.45Å; T117-H474 WeakPolarHBondContact CG2-ND1 3.43Å
118G59.3Low58.2Low39 Ų3970.8 Ų70.840%0.40243%0.425SS..  trans-76.1-177.6179.600000112.6G116 W120 T477G116-G118 PolarHBondContact O-N 2.87Å; G118-W120 PolarHBondContact O-N 2.86Å; G118-T477 PolarHBondContact O-N 3.11Å
119E68.4Low61.2Low104 Ų10463.5 Ų63.549%0.48639%0.391SS..BIsolated β-bridgetrans-52121.8173.3-174.4-176.3-127.600110.6R121 T477 H479E119-R121 PolarHBondContact O-N 3.35Å; E119-R121 IonicContact OE2-CZ 3.57Å; E119-R121 VanDerWaalsContact OE2-CZ 3.23Å; E119-R121 IonicContact OE2-NE 2.85Å; E119-R121 PolarHBondContact OE2-NE 2.77Å; E119-R121 IonicContact OE2-NH2 3.56Å; E119-R121 PolarHBondContact OE2-NH2 3.4Å; E119-T477 CarbonylContact C-O 3.5Å; E119-H479 VanDerWaalsContact CD-ND1 3.33Å; E119-H479 IonicContact OE1-CE1 3.59Å; E119-H479 PolarHBondContact OE1-CE1 2.94Å; E119-H479 IonicContact OE1-ND1 2.8Å; E119-H479 PolarHBondContact OE1-ND1 2.67Å; E119-H479 IonicContact OE2-CE1 2.68Å
120W73.6Confident64.1Low3 Ų354.7 Ų54.71%0.01135%0.35CS..  trans-77.5112.5176178.8-84000109.3G118 F127 V475 T477 V484 A536 W657 V685G118-W120 PolarHBondContact O-N 2.86Å; W120-F127 AromaticContact CH2-CE2 3.59Å; W120-F127 HydrophobicContact CH2-CE2 3.59Å; W120-F127 AromaticContact CH2-CZ 3.56Å; W120-F127 HydrophobicContact CH2-CZ 3.56Å; W120-F127 HydrophobicContact CZ3-CE2 4.11Å; W120-F127 AromaticContact CZ3-CZ 3.57Å; W120-F127 HydrophobicContact CZ3-CZ 3.57Å; W120-V475 HydrophobicContact CE3-CG2 4.28Å; W120-V475 HydrophobicContact CH2-CG2 4.18Å; W120-V475 HydrophobicContact CZ3-CB 3.97Å; W120-V475 HydrophobicContact CZ3-CG2 3.48Å; W120-V475 VanDerWaalsContact CZ3-CG2 3.48Å; W120-T477 WeakPolarHBondContact CB-O 3.22Å; W120-T477 PolarHBondContact N-O 2.85Å; W120-V484 HydrophobicContact CB-CG2 3.87Å; W120-V484 HydrophobicContact CD2-CB 4Å; W120-V484 HydrophobicContact CD2-CG1 3.78Å; W120-V484 HydrophobicContact CD2-CG2 3.81Å; W120-V484 HydrophobicContact CE3-CB 3.73Å; W120-V484 HydrophobicContact CE3-CG1 3.57Å; W120-V484 HydrophobicContact CE3-CG2 4.03Å; W120-V484 HydrophobicContact CG-CB 4.41Å; W120-V484 HydrophobicContact CG-CG2 3.71Å; W120-V484 HydrophobicContact CH2-CG1 3.85Å; W120-V484 HydrophobicContact CZ2-CG1 4.03Å; W120-V484 HydrophobicContact CZ3-CB 4.19Å; W120-V484 HydrophobicContact CZ3-CG1 3.62Å; W120-A536 HydrophobicContact CH2-CB 3.54Å; W120-A536 HydrophobicContact CZ2-CB 4.04Å; W120-A536 HydrophobicContact CZ3-CB 4.3Å; W120-W657 AromaticContact CD1-CZ2 3.84Å; W120-W657 HydrophobicContact CD2-CH2 4.48Å; W120-W657 AromaticContact CE2-CH2 3.79Å; W120-W657 HydrophobicContact CZ2-CH2 4.12Å; W120-W657 HydrophobicContact CZ2-CZ3 4.06Å; W120-W657 AromaticContact NE1-CE2 3.93Å; W120-W657 AromaticContact NE1-CH2 3.49Å; W120-W657 AromaticContact NE1-CZ2 3.3Å; W120-W657 VanDerWaalsContact NE1-CZ2 3.3Å; W120-V685 HydrophobicContact CZ2-CB 4.24Å; W120-V685 HydrophobicContact CZ2-CG1 4.1Å
121R66.3Low66.8Low160 Ų16053.1 Ų53.160%0.60433%0.333SS*.  trans-103.4119.3166.8-62.8-176.3-178.8-149.5-4.8107.5E119 Q123E119-R121 PolarHBondContact O-N 3.35Å; E119-R121 IonicContact OE2-CZ 3.57Å; E119-R121 VanDerWaalsContact OE2-CZ 3.23Å; E119-R121 IonicContact OE2-NE 2.85Å; E119-R121 PolarHBondContact OE2-NE 2.77Å; E119-R121 IonicContact OE2-NH2 3.56Å; E119-R121 PolarHBondContact OE2-NH2 3.4Å; R121-Q123 VanDerWaalsContact C-N 3.28Å; R121-Q123 PolarHBondContact O-N 2.93Å
122P55.8Low69.9Low22 Ų2244 Ų4414%0.14329%0.291CS..  trans-75.1-15.4-17629.2-34.3000113G124 S686 T687P122-G124 PolarHBondContact O-N 3Å; P122-G124 VanDerWaalsContact O-N 3.08Å; P122-S686 VanDerWaalsContact O-CA 3.27Å; P122-S686 WeakPolarHBondContact O-CA 3.42Å; P122-T687 HydrophobicContact CB-CG2 3.67Å; P122-T687 HydrophobicContact CG-CG2 3.47Å; P122-T687 VanDerWaalsContact CG-CG2 3.47Å
123Q59.9Low73Confident148 Ų14840.7 Ų40.769%0.69226%0.263SS*.THydrogen-bonded Turntrans-71.1104.5176.4-72.2-178.3-17.400111.5R121R121-Q123 VanDerWaalsContact C-N 3.28Å; R121-Q123 PolarHBondContact O-N 2.93Å
124G59.8Low75.9Confident58 Ų5838.7 Ų38.760%0.59824%0.242SC*.THydrogen-bonded Turntrans75.436165.200000115.2P122P122-G124 PolarHBondContact O-N 3Å; P122-G124 VanDerWaalsContact O-N 3.08Å
125R84.6Confident78.8Confident49 Ų4935.5 Ų35.519%0.18521%0.21CC..EExtended strand (participates in β ladder)trans-96.2112.2176.4-166.4172.4-173.8-170.9-2.9111.2F127 Y444 V475 V685R125-F127 HydrophobicContact CG-CE2 4.12Å; R125-F127 HydrophobicContact CG-CZ 4Å; R125-Y444 PolarHBondContact NH2-OH 2.65Å; R125-Y444 VanDerWaalsContact NH2-OH 3.09Å; R125-V475 PolarHBondContact NH1-O 3.03Å; R125-V475 PolarHBondContact NH2-O 2.84Å; R125-V685 PolarHBondContact N-O 2.9Å; R125-V685 PolarHBondContact O-N 3.23Å
126S91.4Very high81.1Confident30 Ų3034.3 Ų34.321%0.2120%0.2CC..EExtended strand (participates in β ladder)trans-105.3141.2-175.8-39.30000113E662 L683S126-E662 WeakPolarHBondContact CB-OE2 3.39Å; S126-E662 PolarHBondContact OG-OE1 2.87Å; S126-E662 PolarHBondContact OG-OE2 2.85Å; S126-L683 CarbonylContact C-O 3.56Å; S126-L683 VanDerWaalsContact CA-O 3.29Å; S126-L683 WeakPolarHBondContact CA-O 3.29Å
127F95.4Very high83.3Confident0 Ų033 Ų330%018%0.181CC..EExtended strand (participates in β ladder)trans-115.1135.5176.3-62.4-83.5000110.4W120 R125 F129 D388 F389 Y444 V475 F537 R682 L683 V685W120-F127 AromaticContact CH2-CE2 3.59Å; W120-F127 HydrophobicContact CH2-CE2 3.59Å; W120-F127 AromaticContact CH2-CZ 3.56Å; W120-F127 HydrophobicContact CH2-CZ 3.56Å; W120-F127 HydrophobicContact CZ3-CE2 4.11Å; W120-F127 AromaticContact CZ3-CZ 3.57Å; W120-F127 HydrophobicContact CZ3-CZ 3.57Å; R125-F127 HydrophobicContact CG-CE2 4.12Å; R125-F127 HydrophobicContact CG-CZ 4Å; F127-F129 HydrophobicContact CB-CE2 3.57Å; F127-F129 HydrophobicContact CB-CZ 3.6Å; F127-F129 WeakPolarHBondContact O-CE2 3.37Å; F127-D388 WeakPolarHBondContact CA-OD2 3.38Å; F127-F389 HydrophobicContact CB-CE2 4.2Å; F127-F389 AromaticContact CD1-CE2 3.87Å; F127-F389 HydrophobicContact CD1-CE2 3.87Å; F127-F389 HydrophobicContact CD1-CZ 4.4Å; F127-F389 HydrophobicContact CG-CE2 4.38Å; F127-Y444 AromaticContact CD1-CE2 3.91Å; F127-Y444 HydrophobicContact CD1-CE2 3.91Å; F127-Y444 AromaticContact CE1-CE2 3.83Å; F127-Y444 HydrophobicContact CE1-CE2 3.83Å; F127-Y444 AromaticContact CE1-CZ 3.76Å; F127-V475 HydrophobicContact CD1-CG1 4.39Å; F127-V475 HydrophobicContact CE1-CB 3.82Å; F127-V475 HydrophobicContact CE1-CG1 3.77Å; F127-V475 HydrophobicContact CZ-CB 4Å; F127-V475 HydrophobicContact CZ-CG1 4.35Å; F127-V475 HydrophobicContact CZ-CG2 4.36Å; F127-F537 HydrophobicContact CB-CE1 4.23Å; F127-F537 AromaticContact CD1-CE1 3.78Å; F127-F537 HydrophobicContact CD1-CE1 3.78Å; F127-F537 HydrophobicContact CD1-CZ 4.48Å; F127-F537 AromaticContact CD2-CD1 3.84Å; F127-F537 HydrophobicContact CD2-CD1 3.84Å; F127-F537 AromaticContact CD2-CE1 3.79Å; F127-F537 HydrophobicContact CD2-CE1 3.79Å; F127-F537 HydrophobicContact CE1-CE1 4.11Å; F127-F537 HydrophobicContact CE2-CD1 4.3Å; F127-F537 HydrophobicContact CE2-CE1 4.16Å; F127-F537 HydrophobicContact CG-CD1 4.04Å; F127-F537 AromaticContact CG-CE1 3.61Å; F127-F537 HydrophobicContact CG-CE1 3.61Å; F127-F537 HydrophobicContact CZ-CE1 4.31Å; F127-R682 WeakPolarHBondContact O-CA 3.3Å; F127-L683 PolarHBondContact N-O 3.04Å; F127-L683 PolarHBondContact O-N 2.99Å; F127-V685 HydrophobicContact CD2-CG2 4Å; F127-V685 HydrophobicContact CE2-CG2 3.9Å
128C97.5Very high85Confident1 Ų130.7 Ų30.71%0.00717%0.167CC..EExtended strand (participates in β ladder)trans-108.7123179.2-172.30000111.6P384 L387 D388 F389 M681C128-P384 WeakPolarHBondContact SG-CG 3.34Å; C128-L387 HydrophobicContact CB-CD1 4.32Å; C128-L387 WeakPolarHBondContact O-CD1 3.48Å; C128-D388 PolarHBondContact N-OD2 3.21Å; C128-D388 WeakPolarHBondContact O-CA 3.17Å; C128-D388 WeakPolarHBondContact O-CB 2.96Å; C128-D388 PolarHBondContact O-N 2.79Å; C128-F389 PolarHBondContact O-N 2.87Å; C128-M681 WeakPolarHBondContact CA-O 3.33Å
129F98.7Very high86.6Confident0 Ų029.1 Ų29.10%015%0.149CC..EExtended strand (participates in β ladder)trans-114.3144.6-178.1-51.1-94.6000109.5F127 F389 L488 F537 V539 A680 M681 L683F127-F129 HydrophobicContact CB-CE2 3.57Å; F127-F129 HydrophobicContact CB-CZ 3.6Å; F127-F129 WeakPolarHBondContact O-CE2 3.37Å; F129-F389 CarbonylContact C-O 3.54Å; F129-F389 WeakPolarHBondContact CA-O 3.36Å; F129-F389 HydrophobicContact CD1-CB 3.96Å; F129-F389 AromaticContact CD1-CD2 3.56Å; F129-F389 HydrophobicContact CD1-CD2 3.56Å; F129-F389 HydrophobicContact CD1-CE2 4.44Å; F129-F389 HydrophobicContact CD1-CG 4.08Å; F129-F389 AromaticContact CE1-CD2 3.37Å; F129-F389 HydrophobicContact CE1-CD2 3.37Å; F129-F389 AromaticContact CE1-CE2 3.82Å; F129-F389 HydrophobicContact CE1-CE2 3.82Å; F129-F389 HydrophobicContact CE1-CG 4.16Å; F129-F389 HydrophobicContact CG-CD2 4.38Å; F129-F389 HydrophobicContact CZ-CD2 4.06Å; F129-F389 HydrophobicContact CZ-CE2 4.2Å; F129-L488 HydrophobicContact CD1-CD2 3.73Å; F129-L488 HydrophobicContact CE1-CD2 3.67Å; F129-F537 AromaticContact CE1-CD2 3.82Å; F129-F537 HydrophobicContact CE1-CD2 3.82Å; F129-F537 AromaticContact CE1-CE2 3.6Å; F129-F537 HydrophobicContact CE1-CE2 3.6Å; F129-F537 HydrophobicContact CE1-CG 4.43Å; F129-F537 HydrophobicContact CE1-CZ 4.03Å; F129-F537 HydrophobicContact CZ-CD1 4.05Å; F129-F537 AromaticContact CZ-CD2 3.73Å; F129-F537 HydrophobicContact CZ-CD2 3.73Å; F129-F537 HydrophobicContact CZ-CE1 4.12Å; F129-F537 AromaticContact CZ-CE2 3.81Å; F129-F537 HydrophobicContact CZ-CE2 3.81Å; F129-F537 AromaticContact CZ-CG 3.86Å; F129-F537 HydrophobicContact CZ-CG 3.86Å; F129-F537 HydrophobicContact CZ-CZ 4.01Å; F129-V539 HydrophobicContact CD1-CB 4.25Å; F129-V539 HydrophobicContact CD1-CG1 4.09Å; F129-V539 HydrophobicContact CD1-CG2 4.17Å; F129-V539 HydrophobicContact CE1-CB 4.17Å; F129-V539 HydrophobicContact CE1-CG1 4.49Å; F129-V539 HydrophobicContact CE1-CG2 3.77Å; F129-V539 HydrophobicContact CE2-CG2 4.2Å; F129-V539 HydrophobicContact CG-CG1 4.3Å; F129-V539 HydrophobicContact CZ-CG2 3.79Å; F129-A680 CarbonylContact O-C 3.5Å; F129-A680 WeakPolarHBondContact O-CA 3.38Å; F129-A680 VanDerWaalsContact O-CB 3.3Å; F129-A680 WeakPolarHBondContact O-CB 3.4Å; F129-M681 HydrophobicContact CD2-CE 4.14Å; F129-M681 PolarHBondContact N-O 3.02Å; F129-M681 PolarHBondContact O-N 2.86Å; F129-L683 HydrophobicContact CD2-CB 4.47Å; F129-L683 HydrophobicContact CE2-CB 3.84Å; F129-L683 HydrophobicContact CE2-CD2 4.21Å
130C98.8Very high87.7Confident0 Ų024.6 Ų24.60%013%0.129CC..EExtended strand (participates in β ladder)trans-143.9139.3174.2-177.60000111.8F383 L387 F389 L390 A391 L541 V679 A680C130-F383 WeakPolarHBondContact SG-CE1 3.34Å; C130-L387 HydrophobicContact CB-CD1 3.53Å; C130-L387 HydrophobicContact CB-CD2 3.96Å; C130-L387 HydrophobicContact CB-CG 4.4Å; C130-F389 PolarHBondContact N-O 2.81Å; C130-L390 HydrophobicContact CB-CD1 4Å; C130-L390 WeakPolarHBondContact O-CA 3.48Å; C130-A391 PolarHBondContact O-N 3.24Å; C130-L541 WeakPolarHBondContact O-CD1 3.33Å; C130-V679 CarbonylContact C-O 3.6Å; C130-V679 VanDerWaalsContact CA-O 3.23Å; C130-V679 WeakPolarHBondContact CA-O 3.44Å; C130-V679 PolarHBondContact SG-O 3.01Å; C130-A680 HydrophobicContact CB-CB 4Å
131S98.7Very high88.7Confident0 Ų027.8 Ų27.80%015%0.146CC..EExtended strand (participates in β ladder)trans-114.8143168.6-159.10000110.6A391 Q393 G542 S678 V679S131-A391 WeakPolarHBondContact CA-O 3.28Å; S131-Q393 PolarHBondContact OG-NE2 3.46Å; S131-Q393 VanDerWaalsContact OG-NE2 3.08Å; S131-Q393 PolarHBondContact OG-OE1 3.49Å; S131-Q393 VanDerWaalsContact OG-OE1 3.11Å; S131-G542 WeakPolarHBondContact OG-CA 3.3Å; S131-G542 PolarHBondContact OG-N 2.67Å; S131-S678 WeakPolarHBondContact O-CA 3.41Å; S131-S678 WeakPolarHBondContact O-CB 3.43Å; S131-V679 PolarHBondContact N-O 3.06Å; S131-V679 PolarHBondContact O-N 2.65Å
132A98.4Very high90Very high0 Ų020.2 Ų20.20%012%0.118CC..EExtended strand (participates in β ladder)trans-152119.7172.100000112.1V134 A391 L392 Q393 L670 S678A132-V134 HydrophobicContact CB-CG1 4.18Å; A132-V134 PolarHBondContact O-N 2.93Å; A132-A391 PolarHBondContact N-O 3.48Å; A132-L392 HydrophobicContact CB-CD2 3.8Å; A132-L392 VanDerWaalsContact O-CA 3.32Å; A132-L392 WeakPolarHBondContact O-CA 3.37Å; A132-Q393 PolarHBondContact O-N 3.2Å; A132-Q393 VanDerWaalsContact O-N 3.08Å; A132-Q393 PolarHBondContact O-OE1 3.01Å; A132-L670 HydrophobicContact CB-CD1 4.38Å; A132-S678 VanDerWaalsContact CB-OG 3.22Å; A132-S678 WeakPolarHBondContact CB-OG 3.41Å
133N98.5Very high91.8Very high0 Ų020.4 Ų20.40%012%0.115CC..EExtended strand (participates in β ladder)trans-71.5124160.4-167-16000109.2C135 Q393 E394 D543 T674 H676N133-C135 PolarHBondContact OD1-N 2.61Å; N133-C135 PolarHBondContact OD1-SG 2.92Å; N133-Q393 HydrophobicContact CB-CB 4.09Å; N133-Q393 PolarHBondContact OD1-O 3.49Å; N133-E394 PolarHBondContact ND2-OE1 3.17Å; N133-E394 VanDerWaalsContact OD1-CB 3.26Å; N133-E394 WeakPolarHBondContact OD1-CB 3.38Å; N133-E394 VanDerWaalsContact OD1-CD 3.27Å; N133-E394 WeakPolarHBondContact OD1-CG 3.39Å; N133-D543 PolarHBondContact ND2-OD2 2.88Å; N133-T674 PolarHBondContact O-OG1 2.95Å; N133-H676 HydrophobicContact CB-CB 4.04Å; N133-H676 PolarHBondContact ND2-NE2 2.77Å
134V98Very high93.3Very high0 Ų020.2 Ų20.20%011%0.113CC..  trans-114.81.2-173.3-63.50000114.1A132 L136 R153 L157 L392 Q393 V395 L670A132-V134 HydrophobicContact CB-CG1 4.18Å; A132-V134 PolarHBondContact O-N 2.93Å; V134-L136 VanDerWaalsContact C-N 3.29Å; V134-L136 HydrophobicContact CB-CG 4.4Å; V134-L136 HydrophobicContact CG2-CB 4.49Å; V134-L136 HydrophobicContact CG2-CD1 3.9Å; V134-L136 HydrophobicContact CG2-CG 3.92Å; V134-L136 PolarHBondContact O-N 3.3Å; V134-L136 VanDerWaalsContact O-N 3.12Å; V134-R153 PolarHBondContact O-NH2 2.83Å; V134-L157 HydrophobicContact CB-CD1 4.02Å; V134-L157 HydrophobicContact CB-CD2 4.38Å; V134-L157 HydrophobicContact CG1-CD2 4.18Å; V134-L392 HydrophobicContact CG1-CD2 4.01Å; V134-Q393 VanDerWaalsContact CG2-O 3.28Å; V134-Q393 WeakPolarHBondContact CG2-O 3.42Å; V134-Q393 PolarHBondContact N-O 3.11Å; V134-Q393 VanDerWaalsContact N-O 3.13Å; V134-V395 HydrophobicContact CG2-CG2 3.76Å; V134-L670 HydrophobicContact CG1-CD1 4.21Å
135C96.7Very high94.9Very high0 Ų019.6 Ų19.60%010%0.096CC..  trans42.451.2173.8-600000113.8N133 L137 L147 R153 E394 D675N133-C135 PolarHBondContact OD1-N 2.61Å; N133-C135 PolarHBondContact OD1-SG 2.92Å; C135-L137 HydrophobicContact CB-CD1 3.97Å; C135-L137 PolarHBondContact O-N 2.91Å; C135-L147 HydrophobicContact CB-CD1 3.75Å; C135-R153 VanDerWaalsContact O-CZ 3.32Å; C135-R153 PolarHBondContact O-NH1 3.18Å; C135-R153 PolarHBondContact O-NH2 3.37Å; C135-E394 WeakPolarHBondContact CA-OE2 3.05Å; C135-E394 PolarHBondContact SG-OE2 2.76Å; C135-D675 PolarHBondContact SG-OD1 2.78Å
136L97.3Very high95.4Very high0 Ų018 Ų180%09%0.091CC..  trans-9154.9178.1-71178.9000110.9V134 T150 R153 A154 L157 E394 F396 D397 A400 L404V134-L136 VanDerWaalsContact C-N 3.29Å; V134-L136 HydrophobicContact CB-CG 4.4Å; V134-L136 HydrophobicContact CG2-CB 4.49Å; V134-L136 HydrophobicContact CG2-CD1 3.9Å; V134-L136 HydrophobicContact CG2-CG 3.92Å; V134-L136 PolarHBondContact O-N 3.3Å; V134-L136 VanDerWaalsContact O-N 3.12Å; L136-T150 HydrophobicContact CB-CG2 4.1Å; L136-T150 HydrophobicContact CD2-CG2 3.69Å; L136-R153 HydrophobicContact CD2-CB 4.2Å; L136-A154 HydrophobicContact CD1-CB 3.82Å; L136-A154 HydrophobicContact CD2-CB 3.91Å; L136-L157 HydrophobicContact CD1-CD1 3.97Å; L136-L157 HydrophobicContact CD2-CD1 3.71Å; L136-L157 HydrophobicContact CG-CD1 3.94Å; L136-E394 CarbonylContact C-O 3.51Å; L136-E394 VanDerWaalsContact CA-O 3.3Å; L136-E394 WeakPolarHBondContact CA-O 3.39Å; L136-E394 WeakPolarHBondContact CB-O 3.31Å; L136-E394 PolarHBondContact N-O 3.09Å; L136-F396 PolarHBondContact O-N 2.86Å; L136-D397 WeakPolarHBondContact O-CB 3.15Å; L136-D397 PolarHBondContact O-N 3.04Å; L136-A400 HydrophobicContact CB-CB 4.31Å; L136-A400 HydrophobicContact CD1-CB 4.35Å; L136-A400 HydrophobicContact CD2-CB 4.43Å; L136-L404 HydrophobicContact CD1-CD2 3.75Å
137L94.8Very high95.6Very high22 Ų2216.6 Ų16.612%0.1158%0.081CC..  trans-75163.1173.1-52.4119.3000111C135 L141 A142 T150 F396C135-L137 HydrophobicContact CB-CD1 3.97Å; C135-L137 PolarHBondContact O-N 2.91Å; L137-L141 HydrophobicContact CB-CB 3.9Å; L137-L141 HydrophobicContact CD2-CB 4.3Å; L137-A142 HydrophobicContact CB-CB 4.29Å; L137-A142 HydrophobicContact CD1-CB 4.45Å; L137-T150 WeakPolarHBondContact O-CB 3.3Å; L137-T150 WeakPolarHBondContact O-CG2 3.4Å; L137-T150 PolarHBondContact O-OG1 3.17Å; L137-F396 HydrophobicContact CD2-CD2 3.84Å; L137-F396 HydrophobicContact CD2-CE2 4Å; L137-F396 HydrophobicContact CG-CD2 4.01Å; L137-F396 HydrophobicContact CG-CE2 4.49Å
138P93.8Very high95.5Very high8 Ų817.7 Ų17.75%0.0529%0.089CC..  trans-43.8146.3160.7-27.734.6000111.9Y28 S140 L141 A142Y28-P138 HydrophobicContact CE2-CG 4.44Å; Y28-P138 WeakPolarHBondContact OH-CG 3.48Å; P138-S140 VanDerWaalsContact C-N 3.26Å; P138-S140 PolarHBondContact O-N 2.93Å; P138-L141 HydrophobicContact CB-CG 4.48Å; P138-L141 HydrophobicContact CG-CD1 4.21Å; P138-L141 PolarHBondContact O-N 3.13Å; P138-A142 PolarHBondContact O-N 2.79Å
139D92.3Very high95.3Very high6 Ų620.8 Ų20.83%0.03211%0.105CC..Hα-helixtrans-59.4-38.9-167.7-161.186.3000112D32 R33 L141 R143 D149D32-D139 PolarHBondContact OD1-N 3.36Å; D32-D139 WeakPolarHBondContact OD2-CB 3.31Å; D32-D139 PolarHBondContact OD2-N 3.44Å; R33-D139 IonicContact NH1-OD2 3.04Å; D139-L141 VanDerWaalsContact C-N 3.35Å; D139-L141 PolarHBondContact O-N 3.37Å; D139-R143 WeakPolarHBondContact O-CD 3.47Å; D139-R143 WeakPolarHBondContact O-CG 3.47Å; D139-R143 PolarHBondContact O-N 3.21Å; D139-R143 IonicContact OD2-CZ 2.61Å; D139-R143 IonicContact OD2-NE 3.55Å; D139-R143 PolarHBondContact OD2-NE 2.86Å; D139-R143 IonicContact OD2-NH2 3.64Å; D139-R143 PolarHBondContact OD2-NH2 3.46Å; D139-D149 VanDerWaalsContact OD1-CA 3.32Å; D139-D149 WeakPolarHBondContact OD1-CA 3.42Å; D139-D149 PolarHBondContact OD1-N 3.12Å
140S92Very high95.2Very high10 Ų1020.9 Ų20.97%0.0711%0.106CC..Hα-helixtrans-61.4-3617452.90000114.2D32 P138 F144D32-S140 VanDerWaalsContact OD1-CB 3.27Å; D32-S140 WeakPolarHBondContact OD1-CB 3.23Å; D32-S140 PolarHBondContact OD1-N 2.88Å; D32-S140 PolarHBondContact OD1-OG 3.42Å; P138-S140 VanDerWaalsContact C-N 3.26Å; P138-S140 PolarHBondContact O-N 2.93Å; S140-F144 WeakPolarHBondContact O-CE2 3.12Å
141L93.2Very high95Very high70 Ų7023.2 Ų23.237%0.36612%0.117SC..Hα-helixtrans-81.6-40.4178.6-65.8-176.1000111.6L137 P138 D139 R143 F144L137-L141 HydrophobicContact CB-CB 3.9Å; L137-L141 HydrophobicContact CD2-CB 4.3Å; P138-L141 HydrophobicContact CB-CG 4.48Å; P138-L141 HydrophobicContact CG-CD1 4.21Å; P138-L141 PolarHBondContact O-N 3.13Å; D139-L141 VanDerWaalsContact C-N 3.35Å; D139-L141 PolarHBondContact O-N 3.37Å; L141-R143 PolarHBondContact O-N 2.83Å; L141-R143 VanDerWaalsContact O-N 3.11Å; L141-F144 HydrophobicContact CD2-CE2 4.49Å; L141-F144 PolarHBondContact O-N 3.32Å; L141-F144 VanDerWaalsContact O-N 3.08Å
142A94.6Very high94.9Very high0 Ų031.9 Ų31.90%015%0.149CC..Hα-helixtrans-56.4-30.1176.100000112.5L137 P138 F144 N145 L147L137-A142 HydrophobicContact CB-CB 4.29Å; L137-A142 HydrophobicContact CD1-CB 4.45Å; P138-A142 PolarHBondContact O-N 2.79Å; A142-F144 VanDerWaalsContact C-N 3.26Å; A142-F144 PolarHBondContact O-N 2.91Å; A142-N145 CarbonylContact O-C 3.57Å; A142-N145 PolarHBondContact O-N 3.44Å; A142-N145 VanDerWaalsContact O-N 3.14Å; A142-L147 CarbonylContact C-O 3.41Å; A142-L147 HydrophobicContact CB-CB 4.21Å; A142-L147 WeakPolarHBondContact O-CA 3.26Å; A142-L147 WeakPolarHBondContact O-CB 3.39Å; A142-L147 PolarHBondContact O-N 2.84Å
143R94.1Very high94.9Very high26 Ų2632.4 Ų32.410%0.09815%0.151CC..THydrogen-bonded Turntrans-65.8-20.1179-75.6160.8175.5-77-12.2114.6A36 V39 T41 E44 D139 L141 N146 L147A36-R143 PolarHBondContact O-NH1 3.06Å; V39-R143 HydrophobicContact CB-CB 4.1Å; V39-R143 HydrophobicContact CG1-CB 3.87Å; V39-R143 WeakPolarHBondContact O-CD 3.31Å; V39-R143 PolarHBondContact O-NH1 3.13Å; T41-R143 HydrophobicContact CG2-CG 4.26Å; E44-R143 VanDerWaalsContact CD-NH1 3.29Å; E44-R143 IonicContact OE1-CZ 3.76Å; E44-R143 VanDerWaalsContact OE1-CZ 3.3Å; E44-R143 IonicContact OE1-NH1 2.73Å; E44-R143 PolarHBondContact OE1-NH1 3.28Å; E44-R143 IonicContact OE1-NH2 3.18Å; E44-R143 PolarHBondContact OE1-NH2 2.94Å; E44-R143 IonicContact OE2-CZ 3.74Å; E44-R143 IonicContact OE2-NH1 2.81Å; E44-R143 PolarHBondContact OE2-NH1 3.49Å; D139-R143 WeakPolarHBondContact O-CD 3.47Å; D139-R143 WeakPolarHBondContact O-CG 3.47Å; D139-R143 PolarHBondContact O-N 3.21Å; D139-R143 IonicContact OD2-CZ 2.61Å; D139-R143 IonicContact OD2-NE 3.55Å; D139-R143 PolarHBondContact OD2-NE 2.86Å; D139-R143 IonicContact OD2-NH2 3.64Å; D139-R143 PolarHBondContact OD2-NH2 3.46Å; L141-R143 PolarHBondContact O-N 2.83Å; L141-R143 VanDerWaalsContact O-N 3.11Å; R143-N146 WeakPolarHBondContact O-CA 3.45Å; R143-N146 PolarHBondContact O-N 3.05Å; R143-L147 WeakPolarHBondContact CA-O 3.38Å; R143-L147 WeakPolarHBondContact CG-O 3.34Å; R143-L147 PolarHBondContact N-O 2.75Å; R143-L147 VanDerWaalsContact N-O 3.08Å
144F91.4Very high94.9Very high144 Ų14432.4 Ų32.463%0.63215%0.151SC*.THydrogen-bonded Turntrans-71-37.3171.9-69.9-82.5000111.6V39 S140 L141 A142 N146V39-F144 HydrophobicContact CG2-CE1 4.49Å; V39-F144 HydrophobicContact CG2-CZ 4.15Å; S140-F144 WeakPolarHBondContact O-CE2 3.12Å; L141-F144 HydrophobicContact CD2-CE2 4.49Å; L141-F144 PolarHBondContact O-N 3.32Å; L141-F144 VanDerWaalsContact O-N 3.08Å; A142-F144 VanDerWaalsContact C-N 3.26Å; A142-F144 PolarHBondContact O-N 2.91Å; F144-N146 PolarHBondContact O-N 2.91Å; F144-N146 VanDerWaalsContact O-N 3.13Å
145N91.8Very high94.9Very high46 Ų4639.4 Ų39.425%0.24618%0.178CC..THydrogen-bonded Turntrans-79.820.9168.6-63.834.1000111.9A142 L147 D675A142-N145 CarbonylContact O-C 3.57Å; A142-N145 PolarHBondContact O-N 3.44Å; A142-N145 VanDerWaalsContact O-N 3.14Å; N145-L147 HydrophobicContact CB-CD1 4.07Å; N145-L147 WeakPolarHBondContact O-CG 3.17Å; N145-L147 PolarHBondContact O-N 3.07Å; N145-D675 WeakPolarHBondContact CB-OD2 3.4Å; N145-D675 PolarHBondContact ND2-OD2 3.01Å
146N95.1Very high94.9Very high15 Ų1542 Ų428%0.0819%0.19CC..THydrogen-bonded Turntrans59.811.3-176.3-162.234.8000115.6T41 S42 R143 F144 P587 L590 Y591T41-N146 WeakPolarHBondContact CA-OD1 3.39Å; T41-N146 WeakPolarHBondContact CB-O 3.46Å; T41-N146 VanDerWaalsContact CB-OD1 3.26Å; T41-N146 WeakPolarHBondContact CB-OD1 3.36Å; T41-N146 VanDerWaalsContact CG2-O 3.23Å; T41-N146 WeakPolarHBondContact CG2-O 3.47Å; S42-N146 PolarHBondContact N-OD1 3.18Å; S42-N146 PolarHBondContact OG-ND2 3.49Å; R143-N146 WeakPolarHBondContact O-CA 3.45Å; R143-N146 PolarHBondContact O-N 3.05Å; F144-N146 PolarHBondContact O-N 2.91Å; F144-N146 VanDerWaalsContact O-N 3.13Å; N146-P587 HydrophobicContact CB-CB 3.98Å; N146-P587 VanDerWaalsContact CB-O 3.31Å; N146-P587 WeakPolarHBondContact CB-O 3.46Å; N146-P587 PolarHBondContact ND2-O 3.25Å; N146-L590 HydrophobicContact CB-CD1 4.48Å; N146-Y591 VanDerWaalsContact O-CE2 3.23Å; N146-Y591 WeakPolarHBondContact O-CE2 3.45Å; N146-Y591 PolarHBondContact O-OH 2.9Å; N146-Y591 VanDerWaalsContact O-OH 3.06Å
147L95.5Very high95Very high0 Ų042 Ų420%019%0.19CC..  trans-96.8153.3-176-66.1157.5000111.9C135 A142 R143 N145 L590C135-L147 HydrophobicContact CB-CD1 3.75Å; A142-L147 CarbonylContact C-O 3.41Å; A142-L147 HydrophobicContact CB-CB 4.21Å; A142-L147 WeakPolarHBondContact O-CA 3.26Å; A142-L147 WeakPolarHBondContact O-CB 3.39Å; A142-L147 PolarHBondContact O-N 2.84Å; R143-L147 WeakPolarHBondContact CA-O 3.38Å; R143-L147 WeakPolarHBondContact CG-O 3.34Å; R143-L147 PolarHBondContact N-O 2.75Å; R143-L147 VanDerWaalsContact N-O 3.08Å; N145-L147 HydrophobicContact CB-CD1 4.07Å; N145-L147 WeakPolarHBondContact O-CG 3.17Å; N145-L147 PolarHBondContact O-N 3.07Å; L147-L590 HydrophobicContact CD2-CD1 4.16Å; L147-L590 HydrophobicContact CG-CD1 4.34Å
148S93.9Very high95.1Very high23 Ų2341 Ų4116%0.16119%0.185CC..  trans-151164.7178.860.30000112.2R153S148-R153 WeakPolarHBondContact O-CD 3.48Å
149D93.6Very high95.3Very high66 Ų6644.5 Ų44.535%0.35320%0.199SC..  trans59.555.7-177.8-167.3-1.3000112.1D139 Q151 R152 R153D139-D149 VanDerWaalsContact OD1-CA 3.32Å; D139-D149 WeakPolarHBondContact OD1-CA 3.42Å; D139-D149 PolarHBondContact OD1-N 3.12Å; D149-Q151 PolarHBondContact O-N 2.95Å; D149-Q151 VanDerWaalsContact O-N 3.1Å; D149-R152 HydrophobicContact CB-CB 4.31Å; D149-R152 PolarHBondContact O-N 3.14Å; D149-R152 VanDerWaalsContact O-N 3.13Å; D149-R152 WeakPolarHBondContact OD1-CB 3.32Å; D149-R152 PolarHBondContact OD1-N 3.36Å; D149-R152 VanDerWaalsContact OD1-N 3.14Å; D149-R152 WeakPolarHBondContact OD2-CB 3.47Å; D149-R152 WeakPolarHBondContact OD2-CD 3.45Å; D149-R153 WeakPolarHBondContact O-CB 3.33Å; D149-R153 WeakPolarHBondContact O-CG 3.5Å; D149-R153 PolarHBondContact O-N 3.23Å
150T96.1Very high95.6Very high3 Ų346.6 Ų46.62%0.01821%0.206CC..Hα-helixtrans-49.2-37.6179.5-57.60000112.4L136 L137 A154 D397 A400L136-T150 HydrophobicContact CB-CG2 4.1Å; L136-T150 HydrophobicContact CD2-CG2 3.69Å; L137-T150 WeakPolarHBondContact O-CB 3.3Å; L137-T150 WeakPolarHBondContact O-CG2 3.4Å; L137-T150 PolarHBondContact O-OG1 3.17Å; T150-A154 VanDerWaalsContact O-CB 3.29Å; T150-A154 WeakPolarHBondContact O-CB 3.34Å; T150-A154 PolarHBondContact O-N 2.99Å; T150-D397 HydrophobicContact CG2-CB 4.2Å; T150-A400 HydrophobicContact CG2-CB 3.72Å
151Q95.6Very high95.8Very high48 Ų4846.1 Ų46.122%0.22420%0.203CC..Hα-helixtrans-70.2-40.6-177.6-58.3-57.6-33.800112.8D149 R155 D397 G399 A400 R403D149-Q151 PolarHBondContact O-N 2.95Å; D149-Q151 VanDerWaalsContact O-N 3.1Å; Q151-R155 PolarHBondContact O-N 3.25Å; Q151-D397 PolarHBondContact NE2-OD1 3.29Å; Q151-G399 PolarHBondContact OE1-O 3.18Å; Q151-A400 VanDerWaalsContact OE1-N 3.1Å; Q151-R403 WeakPolarHBondContact O-CD 3.43Å
152R96.9Very high95.9Very high183 Ų18344.7 Ų44.769%0.69119%0.193SC*.Hα-helixtrans-72.5-43.6173.6-176.9-175.3171.8-161.7-3111.1D149 A154 R155 E156D149-R152 HydrophobicContact CB-CB 4.31Å; D149-R152 PolarHBondContact O-N 3.14Å; D149-R152 VanDerWaalsContact O-N 3.13Å; D149-R152 WeakPolarHBondContact OD1-CB 3.32Å; D149-R152 PolarHBondContact OD1-N 3.36Å; D149-R152 VanDerWaalsContact OD1-N 3.14Å; D149-R152 WeakPolarHBondContact OD2-CB 3.47Å; D149-R152 WeakPolarHBondContact OD2-CD 3.45Å; R152-A154 VanDerWaalsContact C-N 3.33Å; R152-A154 PolarHBondContact O-N 3.31Å; R152-R155 WeakPolarHBondContact O-CB 3.39Å; R152-R155 PolarHBondContact O-N 2.99Å; R152-R155 VanDerWaalsContact O-N 3.12Å; R152-E156 PolarHBondContact O-N 3.15Å
153R97.4Very high95.9Very high10 Ų1047.9 Ų47.94%0.03821%0.21CC..Hα-helixtrans-52.1-50.9174.1-77.6174.856.4-128.4-7.3110.6V134 C135 L136 S148 D149 R155 E156 L157 L673V134-R153 PolarHBondContact O-NH2 2.83Å; C135-R153 VanDerWaalsContact O-CZ 3.32Å; C135-R153 PolarHBondContact O-NH1 3.18Å; C135-R153 PolarHBondContact O-NH2 3.37Å; L136-R153 HydrophobicContact CD2-CB 4.2Å; S148-R153 WeakPolarHBondContact O-CD 3.48Å; D149-R153 WeakPolarHBondContact O-CB 3.33Å; D149-R153 WeakPolarHBondContact O-CG 3.5Å; D149-R153 PolarHBondContact O-N 3.23Å; R153-R155 VanDerWaalsContact C-N 3.29Å; R153-R155 PolarHBondContact O-N 2.83Å; R153-E156 PolarHBondContact O-N 3.46Å; R153-E156 VanDerWaalsContact O-N 3.08Å; R153-L157 HydrophobicContact CB-CD1 4.38Å; R153-L157 VanDerWaalsContact O-CB 3.31Å; R153-L157 WeakPolarHBondContact O-CB 3.23Å; R153-L157 WeakPolarHBondContact O-CD1 3.48Å; R153-L157 WeakPolarHBondContact O-CG 3.4Å; R153-L157 PolarHBondContact O-N 3.43Å; R153-L673 HydrophobicContact CG-CD2 4.33Å; R153-L673 VanDerWaalsContact CZ-O 3.22Å; R153-L673 PolarHBondContact NE-O 3.35Å; R153-L673 PolarHBondContact NH2-O 3.38Å
154A98.3Very high95.9Very high0 Ų046.6 Ų46.60%021%0.205CC..Hα-helixtrans-56.4-38.2178.300000114.2L136 T150 R152 G158 A400 R403 L404L136-A154 HydrophobicContact CD1-CB 3.82Å; L136-A154 HydrophobicContact CD2-CB 3.91Å; T150-A154 VanDerWaalsContact O-CB 3.29Å; T150-A154 WeakPolarHBondContact O-CB 3.34Å; T150-A154 PolarHBondContact O-N 2.99Å; R152-A154 VanDerWaalsContact C-N 3.33Å; R152-A154 PolarHBondContact O-N 3.31Å; A154-G158 PolarHBondContact O-N 2.85Å; A154-A400 HydrophobicContact CB-CB 3.76Å; A154-A400 WeakPolarHBondContact CB-O 3.29Å; A154-R403 HydrophobicContact CB-CB 4.34Å; A154-L404 HydrophobicContact CB-CB 4.31Å
155R97.9Very high96Very high148 Ų14839.8 Ų39.856%0.55818%0.175SC*.Hα-helixtrans-69.1-43.4175.5-175.9-173.3-69.9-175.9-3.8111.6Q151 R152 R153 K159Q151-R155 PolarHBondContact O-N 3.25Å; R152-R155 WeakPolarHBondContact O-CB 3.39Å; R152-R155 PolarHBondContact O-N 2.99Å; R152-R155 VanDerWaalsContact O-N 3.12Å; R153-R155 VanDerWaalsContact C-N 3.29Å; R153-R155 PolarHBondContact O-N 2.83Å; R155-K159 WeakPolarHBondContact O-CB 3.26Å; R155-K159 PolarHBondContact O-N 2.71Å; R155-K159 VanDerWaalsContact O-N 3.17Å
156E98.1Very high95.8Very high55 Ų5540.7 Ų40.726%0.25719%0.185SC..Hα-helixtrans-74.2-41.7-178.4-173.561-156.600111.9R152 R153 G158 K159 R160 L673R152-E156 PolarHBondContact O-N 3.15Å; R153-E156 PolarHBondContact O-N 3.46Å; R153-E156 VanDerWaalsContact O-N 3.08Å; E156-G158 PolarHBondContact O-N 3.23Å; E156-K159 CarbonylContact O-C 3.59Å; E156-K159 WeakPolarHBondContact O-CB 3.39Å; E156-K159 PolarHBondContact O-N 3.02Å; E156-K159 VanDerWaalsContact O-N 3.12Å; E156-K159 IonicContact OE1-NZ 3.3Å; E156-K159 VanDerWaalsContact OE2-CD 3.3Å; E156-K159 WeakPolarHBondContact OE2-CD 3.5Å; E156-K159 IonicContact OE2-NZ 3.88Å; E156-K159 PolarHBondContact OE2-NZ 2.92Å; E156-R160 HydrophobicContact CG-CG 4.33Å; E156-R160 WeakPolarHBondContact O-CG 3.28Å; E156-R160 PolarHBondContact O-N 3.48Å; E156-R160 IonicContact OE1-NE 3.09Å; E156-R160 PolarHBondContact OE1-NE 3.47Å; E156-L673 HydrophobicContact CB-CD1 4.26Å; E156-L673 HydrophobicContact CB-CD2 4.48Å; E156-L673 HydrophobicContact CG-CD1 3.86Å; E156-L673 HydrophobicContact CG-CD2 4.31Å
157L98.1Very high95.5Very high0 Ų044.5 Ų44.50%020%0.198CC..Hα-helixtrans-49.5-57.8171-75.1162.9000110.7V134 L136 R153 K159 R160 I161 L404 L670 L673V134-L157 HydrophobicContact CB-CD1 4.02Å; V134-L157 HydrophobicContact CB-CD2 4.38Å; V134-L157 HydrophobicContact CG1-CD2 4.18Å; L136-L157 HydrophobicContact CD1-CD1 3.97Å; L136-L157 HydrophobicContact CD2-CD1 3.71Å; L136-L157 HydrophobicContact CG-CD1 3.94Å; R153-L157 HydrophobicContact CB-CD1 4.38Å; R153-L157 VanDerWaalsContact O-CB 3.31Å; R153-L157 WeakPolarHBondContact O-CB 3.23Å; R153-L157 WeakPolarHBondContact O-CD1 3.48Å; R153-L157 WeakPolarHBondContact O-CG 3.4Å; R153-L157 PolarHBondContact O-N 3.43Å; L157-K159 VanDerWaalsContact C-N 3.26Å; L157-K159 PolarHBondContact O-N 3.31Å; L157-R160 PolarHBondContact O-N 3.25Å; L157-I161 WeakPolarHBondContact O-CB 3.39Å; L157-I161 WeakPolarHBondContact O-CD1 3.48Å; L157-I161 VanDerWaalsContact O-CG1 3.27Å; L157-I161 WeakPolarHBondContact O-CG1 3.08Å; L157-I161 PolarHBondContact O-N 3.25Å; L157-L404 HydrophobicContact CB-CD1 4.42Å; L157-L670 HydrophobicContact CD2-CB 4.35Å; L157-L670 HydrophobicContact CD2-CD1 3.67Å; L157-L670 HydrophobicContact CD2-CD2 3.85Å; L157-L670 HydrophobicContact CD2-CG 4.16Å; L157-L673 HydrophobicContact CD2-CB 3.72Å; L157-L673 HydrophobicContact CD2-CD1 4.08Å; L157-L673 HydrophobicContact CG-CB 4.15Å; L157-L673 HydrophobicContact CG-CD1 4.17Å
158G97.8Very high94.6Very high0 Ų049.4 Ų49.40%023%0.23CC..Hα-helixtrans-63-30.6179.800000113.8A154 E156 R162A154-G158 PolarHBondContact O-N 2.85Å; E156-G158 PolarHBondContact O-N 3.23Å; G158-R162 WeakPolarHBondContact O-CB 3.17Å; G158-R162 PolarHBondContact O-N 2.98Å; G158-R162 VanDerWaalsContact O-N 3.13Å
159K97.5Very high93.2Very high82 Ų8252.1 Ų52.136%0.35724%0.24SC..Hα-helixtrans-70.9-44.6173.9179.2-163.2169.2-159.30111.5R155 E156 L157 N163R155-K159 WeakPolarHBondContact O-CB 3.26Å; R155-K159 PolarHBondContact O-N 2.71Å; R155-K159 VanDerWaalsContact O-N 3.17Å; E156-K159 CarbonylContact O-C 3.59Å; E156-K159 WeakPolarHBondContact O-CB 3.39Å; E156-K159 PolarHBondContact O-N 3.02Å; E156-K159 VanDerWaalsContact O-N 3.12Å; E156-K159 IonicContact OE1-NZ 3.3Å; E156-K159 VanDerWaalsContact OE2-CD 3.3Å; E156-K159 WeakPolarHBondContact OE2-CD 3.5Å; E156-K159 IonicContact OE2-NZ 3.88Å; E156-K159 PolarHBondContact OE2-NZ 2.92Å; L157-K159 VanDerWaalsContact C-N 3.26Å; L157-K159 PolarHBondContact O-N 3.31Å; K159-N163 WeakPolarHBondContact O-CB 3.5Å; K159-N163 PolarHBondContact O-N 3.17Å; K159-N163 PolarHBondContact O-OD1 2.67Å
160R97.9Very high91.9Very high49 Ų4954.6 Ų54.619%0.18525%0.253CS..Hα-helixtrans-65.7-47.7178.3-69-164.3-168.8171.75.9111.5E156 L157 R162 N163 G164 Q669 L670 A671 L673E156-R160 HydrophobicContact CG-CG 4.33Å; E156-R160 WeakPolarHBondContact O-CG 3.28Å; E156-R160 PolarHBondContact O-N 3.48Å; E156-R160 IonicContact OE1-NE 3.09Å; E156-R160 PolarHBondContact OE1-NE 3.47Å; L157-R160 PolarHBondContact O-N 3.25Å; R160-R162 PolarHBondContact O-N 3.4Å; R160-N163 PolarHBondContact O-N 3.47Å; R160-G164 PolarHBondContact O-N 3.18Å; R160-Q669 HydrophobicContact CB-CG 4.31Å; R160-Q669 WeakPolarHBondContact CD-O 3.49Å; R160-Q669 PolarHBondContact NH1-O 3.41Å; R160-Q669 PolarHBondContact O-NE2 3.23Å; R160-Q669 PolarHBondContact O-OE1 3.29Å; R160-L670 HydrophobicContact CB-CD2 4.16Å; R160-A671 PolarHBondContact NH1-O 2.77Å; R160-L673 VanDerWaalsContact CZ-CD1 3.48Å
161I97.8Very high90Very high0 Ų059.7 Ų59.70%028%0.275CS..Hα-helixtrans-53.6-55.6174.4-68.9163.3000110.6L157 N163 G164 A165 F383 L390 L392 L408 F412 L670L157-I161 WeakPolarHBondContact O-CB 3.39Å; L157-I161 WeakPolarHBondContact O-CD1 3.48Å; L157-I161 VanDerWaalsContact O-CG1 3.27Å; L157-I161 WeakPolarHBondContact O-CG1 3.08Å; L157-I161 PolarHBondContact O-N 3.25Å; I161-N163 VanDerWaalsContact C-N 3.35Å; I161-N163 PolarHBondContact O-N 3.18Å; I161-G164 PolarHBondContact O-N 2.9Å; I161-A165 WeakPolarHBondContact O-CB 3.45Å; I161-A165 PolarHBondContact O-N 2.82Å; I161-F383 HydrophobicContact CB-CD2 4.38Å; I161-F383 HydrophobicContact CB-CE2 4.3Å; I161-F383 HydrophobicContact CG1-CD2 4.08Å; I161-F383 HydrophobicContact CG1-CE1 4.27Å; I161-F383 HydrophobicContact CG1-CE2 3.52Å; I161-F383 HydrophobicContact CG1-CZ 3.65Å; I161-L390 HydrophobicContact CD1-CD2 4.39Å; I161-L390 HydrophobicContact CG2-CD2 3.65Å; I161-L392 HydrophobicContact CD1-CD2 4.38Å; I161-L408 HydrophobicContact CB-CD2 4.3Å; I161-L408 HydrophobicContact CD1-CD2 4.48Å; I161-L408 HydrophobicContact CG2-CD2 3.8Å; I161-F412 HydrophobicContact CG2-CE2 4.39Å; I161-L670 HydrophobicContact CG1-CD2 4.31Å
162R94.8Very high88.6Confident40 Ų4060.7 Ų60.715%0.15128%0.281CS..Hα-helixtrans-56.2-49.4177.9-177.3-159.466.6-139.61.2111.4G158 R160 G164 A165 S166 R410G158-R162 WeakPolarHBondContact O-CB 3.17Å; G158-R162 PolarHBondContact O-N 2.98Å; G158-R162 VanDerWaalsContact O-N 3.13Å; R160-R162 PolarHBondContact O-N 3.4Å; R162-G164 VanDerWaalsContact C-N 3.28Å; R162-G164 PolarHBondContact O-N 2.91Å; R162-A165 PolarHBondContact O-N 3.46Å; R162-S166 VanDerWaalsContact O-CB 3.3Å; R162-S166 WeakPolarHBondContact O-CB 3.5Å; R162-S166 PolarHBondContact O-N 3.21Å; R162-S166 PolarHBondContact O-OG 3.14Å; R162-S166 VanDerWaalsContact O-OG 3.07Å; R162-R410 VanDerWaalsContact NH1-CD 3.34Å
163N94.3Very high86.5Confident67 Ų6759.1 Ų59.136%0.35828%0.276SS..Hα-helixtrans-64-30.4-177.2-778000113K159 R160 I161 R167K159-N163 WeakPolarHBondContact O-CB 3.5Å; K159-N163 PolarHBondContact O-N 3.17Å; K159-N163 PolarHBondContact O-OD1 2.67Å; R160-N163 PolarHBondContact O-N 3.47Å; I161-N163 VanDerWaalsContact C-N 3.35Å; I161-N163 PolarHBondContact O-N 3.18Å; N163-R167 VanDerWaalsContact O-CG 3.29Å; N163-R167 WeakPolarHBondContact O-CG 3.37Å
164G94.2Very high84.9Confident0 Ų063.3 Ų63.30%030%0.298CS..Hα-helixtrans-74.1-50172.600000112R160 I161 R162 S166 R167 F383R160-G164 PolarHBondContact O-N 3.18Å; I161-G164 PolarHBondContact O-N 2.9Å; R162-G164 VanDerWaalsContact C-N 3.28Å; R162-G164 PolarHBondContact O-N 2.91Å; G164-S166 VanDerWaalsContact C-N 3.29Å; G164-S166 PolarHBondContact O-N 3.4Å; G164-R167 WeakPolarHBondContact O-CB 3.46Å; G164-R167 WeakPolarHBondContact O-CD 3.49Å; G164-R167 WeakPolarHBondContact O-CG 3.38Å; G164-R167 PolarHBondContact O-N 3.01Å; G164-R167 VanDerWaalsContact O-N 3.14Å; G164-F383 CarbonylContact C-O 3.1Å
165A92.8Very high82.2Confident0 Ų070 Ų700%033%0.334CS..Hα-helixtrans-60.4-35.8179.400000113.4I161 R162 R167 N386 L387 Y411I161-A165 WeakPolarHBondContact O-CB 3.45Å; I161-A165 PolarHBondContact O-N 2.82Å; R162-A165 PolarHBondContact O-N 3.46Å; A165-R167 VanDerWaalsContact C-N 3.3Å; A165-R167 PolarHBondContact O-N 3.31Å; A165-N386 PolarHBondContact O-N 3.04Å; A165-L387 HydrophobicContact CB-CB 3.81Å; A165-L387 HydrophobicContact CB-CD2 4.43Å; A165-Y411 HydrophobicContact CB-CD1 4Å; A165-Y411 HydrophobicContact CB-CD2 4.48Å; A165-Y411 HydrophobicContact CB-CE1 3.57Å; A165-Y411 HydrophobicContact CB-CE2 4.09Å; A165-Y411 HydrophobicContact CB-CG 4.44Å; A165-Y411 PolarHBondContact O-OH 3Å
166S88.9Confident79.6Confident66 Ų6667.1 Ų67.146%0.46234%0.336SS..THydrogen-bonded Turntrans-84.410.7178.676.60000114.6R162 G164R162-S166 VanDerWaalsContact O-CB 3.3Å; R162-S166 WeakPolarHBondContact O-CB 3.5Å; R162-S166 PolarHBondContact O-N 3.21Å; R162-S166 PolarHBondContact O-OG 3.14Å; R162-S166 VanDerWaalsContact O-OG 3.07Å; G164-S166 VanDerWaalsContact C-N 3.29Å; G164-S166 PolarHBondContact O-N 3.4Å
167R88.1Confident77.2Confident94 Ų9470.8 Ų70.836%0.35537%0.365SS..SBendtrans-69.4138.1176.6-70.1168.172.9-139.27.5110N163 G164 A165 Q169 F382 A385N163-R167 VanDerWaalsContact O-CG 3.29Å; N163-R167 WeakPolarHBondContact O-CG 3.37Å; G164-R167 WeakPolarHBondContact O-CB 3.46Å; G164-R167 WeakPolarHBondContact O-CD 3.49Å; G164-R167 WeakPolarHBondContact O-CG 3.38Å; G164-R167 PolarHBondContact O-N 3.01Å; G164-R167 VanDerWaalsContact O-N 3.14Å; A165-R167 VanDerWaalsContact C-N 3.3Å; A165-R167 PolarHBondContact O-N 3.31Å; R167-Q169 PolarHBondContact O-N 3.36Å; R167-F382 VanDerWaalsContact CZ-CG 3.5Å; R167-A385 HydrophobicContact CB-CB 4.29Å; R167-A385 VanDerWaalsContact O-CB 3.3Å; R167-A385 WeakPolarHBondContact O-CB 3.06Å
168P76.1Confident74.5Confident103 Ų10376.2 Ų76.267%0.66940%0.398SS*.  trans-65133.2170.627.8-33.6000109.8I170P168-I170 VanDerWaalsContact C-N 3.34Å; P168-I170 HydrophobicContact CB-CG1 4.3Å; P168-I170 HydrophobicContact CG-CD1 4.35Å; P168-I170 HydrophobicContact CG-CG1 4.26Å; P168-I170 PolarHBondContact O-N 2.7Å
169Q66.4Low71.8Confident80 Ų8083.4 Ų83.437%0.37444%0.437SS..  trans-79.481.9176.8-168.1177.511.900110.2R167 K171 A385 N386R167-Q169 PolarHBondContact O-N 3.36Å; Q169-K171 PolarHBondContact O-N 2.85Å; Q169-K171 VanDerWaalsContact O-N 3.13Å; Q169-A385 HydrophobicContact CB-CB 4.2Å; Q169-N386 PolarHBondContact OE1-ND2 3.2Å
170I66.3Low68.9Low119 Ų11986.1 Ų86.161%0.6146%0.46SS*.  trans-77.498.1179.9-52.5177.1000109.6P168 I172P168-I170 VanDerWaalsContact C-N 3.34Å; P168-I170 HydrophobicContact CB-CG1 4.3Å; P168-I170 HydrophobicContact CG-CD1 4.35Å; P168-I170 HydrophobicContact CG-CG1 4.26Å; P168-I170 PolarHBondContact O-N 2.7Å; I170-I172 HydrophobicContact CG2-CD1 4.41Å; I170-I172 HydrophobicContact CG2-CG1 3.79Å
171K56Low66.5Low110 Ų11089.5 Ų89.548%0.47849%0.491SS..  trans-85.2105.2166.9-67.9-175.3178.8-177.60109.1Q169 Y173Q169-K171 PolarHBondContact O-N 2.85Å; Q169-K171 VanDerWaalsContact O-N 3.13Å; K171-Y173 HydrophobicContact CB-CE2 3.84Å; K171-Y173 WeakPolarHBondContact O-CD2 3.49Å
172I65.1Low63.7Low69 Ų6996.8 Ų96.835%0.35453%0.529SS..  trans-86.7114.8175-54.2-178.8000108.8I170 I174 S186I170-I172 HydrophobicContact CG2-CD1 4.41Å; I170-I172 HydrophobicContact CG2-CG1 3.79Å; I172-I174 HydrophobicContact CG2-CG1 4.03Å; I172-S186 PolarHBondContact O-N 3.04Å
173Y53.2Low60.8Low149 Ų14999.4 Ų99.458%0.58455%0.553SS**BIsolated β-bridgetrans-91124.8170.2-61.7-90.5000108.6K171K171-Y173 HydrophobicContact CB-CE2 3.84Å; K171-Y173 WeakPolarHBondContact O-CD2 3.49Å
174I63.8Low58.1Low98 Ų9898.6 Ų98.650%0.50356%0.556SS.*  trans-111.993.2177.5-54.5178.6000108.3I172 S176I172-I174 HydrophobicContact CG2-CG1 4.03Å; I174-S176 PolarHBondContact O-N 2.86Å; I174-S176 VanDerWaalsContact O-N 3.12Å
175D41Very low55.2Low141 Ų141101.6 Ų101.675%0.75458%0.58SS**  trans-74.698.1171.5-72.4-27000109.6
176S44.4Very low52.4Low87 Ų87103.8 Ų103.861%0.60860%0.596SS**  trans-78.6124.1176.4-165.10000110.2I174 T178I174-S176 PolarHBondContact O-N 2.86Å; I174-S176 VanDerWaalsContact O-N 3.12Å; S176-T178 PolarHBondContact O-N 2.93Å
177P46.2Very low49.9Very low133 Ų133107.3 Ų107.386%0.86460%0.603SS**SBendtrans-68.77.3-170.9-20.832.3000117
178T42.5Very low47.2Very low114 Ų114106 Ų10670%0.69961%0.609SS**SBendtrans-105.186.8-176.550.40000112.5S176S176-T178 PolarHBondContact O-N 2.93Å
179N40.1Very low45.1Very low151 Ų151106.4 Ų106.481%0.80761%0.613SS**SBendtrans48.1125.6159.4-87.4-49.5000120.2
180T37.5Very low43.3Very low139 Ų139110.5 Ų110.585%0.85364%0.637SS**SBendtrans68.1115.6171.3570000116.7I182T180-I182 PolarHBondContact O-N 2.86Å
181S48Very low41.6Very low119 Ų119108.9 Ų108.983%0.83264%0.642SS**  trans-60.7116.6-173.949.30000114.9
182I38.8Very low40.3Very low153 Ų153110 Ų11079%0.78566%0.658SS**  trans-139.2114.1145.4-57.9-177.9000107.2T180 A184T180-I182 PolarHBondContact O-N 2.86Å; I182-A184 PolarHBondContact O-N 2.92Å
183S34.2Very low38.6Very low96 Ų96109.9 Ų109.967%0.67167%0.674SS**  trans-64106.9177.5-51.20000110.5
184A36Very low37.3Very low50 Ų50112.8 Ų112.841%0.41369%0.69SS.*  trans-94.1100.8173.400000109.4I182 S186I182-A184 PolarHBondContact O-N 2.92Å; A184-S186 PolarHBondContact O-N 2.89Å
185A33.1Very low35.6Very low62 Ų62119.6 Ų119.651%0.51271%0.709SS.*BIsolated β-bridgetrans-60.8124.8163.600000108.6
186S35.7Very low35Very low46 Ų46124.8 Ų124.832%0.32272%0.718SS.*  trans-118.8106.7175.6-178.30000108.8I172 A184 S188I172-S186 PolarHBondContact O-N 3.04Å; A184-S186 PolarHBondContact O-N 2.89Å; S186-S188 PolarHBondContact O-N 2.88Å; S186-S188 VanDerWaalsContact O-N 3.13Å
187F36.1Very low34.3Very low140 Ų140127.5 Ų127.561%0.61473%0.731SS**  trans-68.2108.9166.7-65.1-73.6000108.5
188S31.3Very low33.4Very low68 Ų68126.9 Ų126.948%0.47673%0.73SS.*  trans-114.297.6173.4-68.70000108.9S186 L190S186-S188 PolarHBondContact O-N 2.88Å; S186-S188 VanDerWaalsContact O-N 3.13Å; S188-L190 PolarHBondContact O-N 2.8Å
189S32.1Very low32.7Very low110 Ų110126.6 Ų126.677%0.76973%0.733SS**  trans-60.6123.1159.348.10000108.2A191S189-A191 PolarHBondContact O-N 3.3Å
190L27.3Very low32.1Very low166 Ų166126.8 Ų126.887%0.86973%0.733SS**  trans-71.877.3179.8-88.6164.9000111.1S188S188-L190 PolarHBondContact O-N 2.8Å
191A30.5Very low31.7Very low86 Ų86126.9 Ų126.971%0.71173%0.728SS**  trans-92.994.4164.500000109S189 G193S189-A191 PolarHBondContact O-N 3.3Å; A191-G193 PolarHBondContact O-N 2.89Å
192T29.6Very low30.8Very low132 Ų132129.4 Ų129.481%0.8173%0.727SS**  trans-71.486.2178.348.70000111.5
193G28.2Very low30.2Very low67 Ų67133.3 Ų133.369%0.69173%0.732SS**  trans-116.189.7174.400000112.3A191 R195A191-G193 PolarHBondContact O-N 2.89Å; G193-R195 PolarHBondContact O-N 2.81Å
194F26.2Very low30.3Very low211 Ų211133.1 Ų133.193%0.92573%0.728SS**  trans-62.6117.4173-94.6-93.2000111
195R28Very low29.8Very low241 Ų241139.2 Ų139.291%0.90975%0.748SS**  trans-118.5126.8158.8-77.9-166.3177-160.21.2110G193G193-R195 PolarHBondContact O-N 2.81Å
196R29.4Very low29.5Very low250 Ų250145.7 Ų145.794%0.94377%0.768SS**  trans-71.3136.4178.3-59.8177.7-169.7167.53.7109.9
197T28.6Very low29.1Very low143 Ų143149 Ų14988%0.87779%0.786SS**  trans-89.3131.9167.351.30000110.1
198S28.9Very low28.6Very low120 Ų120151.1 Ų151.184%0.83980%0.798SS**  trans-126.4118.8161.755.30000108.9
199S27.9Very low28.4Very low108 Ų108153.3 Ų153.376%0.75581%0.808SS**  trans-91.3144.7-178.751.20000112.3
200L27.1Very low28.1Very low155 Ų155153.2 Ų153.281%0.81280%0.803SS**  trans171.7140.6147.3-11475.7000105.7
201D29.4Very low28.2Very low142 Ų142152.6 Ų152.676%0.75980%0.801SS**  cis-154.3168.1-4.8-138.3-19.8000110.6
202Q28.8Very low28Very low171 Ų171152 Ų15280%0.79980%0.802SS**  trans-83.6148.3174.2-63.6169.9-7.400110.6
203R26.8Very low28.6Very low235 Ų235151.2 Ų151.289%0.88780%0.8SS**  175175.487.2-113-151.8134.4120.5-7.8110.1
204P35.7Very low28.6Very low93 Ų93155.1 Ų155.160%0.60481%0.805SS**  trans-127.3175.1-141.141.5-25000117.3
205E25.3Very low28.9Very low177 Ų177153.7 Ų153.783%0.82780%0.801SS**  trans52125149.2-74.9177.3-170.700121.4
206Q26.4Very low28.9Very low199 Ų199147 Ų14793%0.9379%0.791SS**  -155.4149.8108.4-112.8177.44.300113.3
207V27.1Very low28.8Very low116 Ų116144 Ų14470%0.70379%0.785SS**  trans-99.6145.1-178.1171.50000109.3
208H27.1Very low29Very low184 Ų184144 Ų14485%0.85279%0.785SS**  trans-164.8150.4136.3-106.647000113.7
209T25.8Very low29Very low114 Ų114145.2 Ų145.270%0.69978%0.782SS**  trans-77.8174.717553.10000110.8
210T26.6Very low28.9Very low107 Ų107146.3 Ų146.366%0.65679%0.789SS**  cis-173.2154.330.8-19.10000109.3
211N28Very low29.1Very low154 Ų154144 Ų14482%0.82478%0.783SS**  trans50.8140153-58.7-14.9000122.6
212G27.2Very low29.1Very low72 Ų72143.5 Ų143.574%0.74279%0.785SS**  trans-83.1-161.8170.900000114.4
213P41.6Very low29.4Very low117 Ų117143.5 Ų143.576%0.7678%0.784SS**  cis-134.8-170.821.443.8-26.4000116.2
214D29.8Very low29.8Very low149 Ų149141 Ų14180%0.79778%0.782SS**  trans73.4148157.6-71.9-30.7000123.4
215Q31Very low29.6Very low180 Ų180143.8 Ų143.884%0.84179%0.792SS**  trans-66.7149.3-162-54.6164.514.700115
216S27.8Very low30Very low100 Ų100138.7 Ų138.770%0.69979%0.787SS**  178.8156.3118.152.90000115
217F28.8Very low30.1Very low188 Ų188134.8 Ų134.883%0.82578%0.781SS**  trans58.592163.3-59.4-66.4000121
218T31.7Very low30.5Very low144 Ų144136 Ų13688%0.88378%0.784SS**  trans-92.4127.2142.831.10000110.4
219N28.8Very low30.8Very low145 Ų145133.9 Ų133.978%0.77578%0.779SS**  trans-109.1124.9165.2-99.1-29.5000109.2
220C25.3Very low31.1Very low131 Ų131135 Ų13589%0.88579%0.786SS**  trans-140.997156.2-156.60000107.4
221P32.8Very low31.5Very low106 Ų106134 Ų13469%0.68879%0.788SS**  trans-102.297-160.235.7-32.3000114
222V29.8Very low32Very low132 Ų132134.1 Ų134.180%0.879%0.789SS**  trans-144.2102.3150.2-172.30000109.1
223H34.4Very low32Very low171 Ų171136.9 Ų136.979%0.79280%0.796SS**  trans6.6129.3159.5-49.6-80.1000118.6
224H34.2Very low31.8Very low181 Ų181136.9 Ų136.984%0.83880%0.796SS**  cis66.6141.238.5-107.1-38.7000116.8
225D32.6Very low31.9Very low153 Ų153137.2 Ų137.282%0.81880%0.796SS**  trans-71148-153.3-49.3-99.8000117
226G32.8Very low31.9Very low69 Ų69136.8 Ų136.871%0.71179%0.794SS**  trans149.6101.5155.500000117.9
227S29.8Very low32Very low117 Ų117139.9 Ų139.982%0.81880%0.802SS**  trans69.4134.4158.162.90000121.7
228D33.8Very low32.1Very low141 Ų141135.8 Ų135.875%0.75480%0.803SS**  trans60.9105.1148.2-67.46.6000123
229N35.2Very low32Very low140 Ų140131.6 Ų131.675%0.74979%0.788SS**  trans80138.4138.2-66.6-43.1000121.3
230T31.8Very low32Very low138 Ų138130.9 Ų130.985%0.84779%0.789SS**  trans84.6106.8163.762.30000120.7
231A35Very low32.2Very low86 Ų86130.1 Ų130.171%0.71178%0.781SS**  68.7121.1128.300000122.5
232D37.3Very low31.9Very low157 Ų157132.5 Ų132.584%0.8479%0.788SS**  trans61.695.9139.8-56.6-20.2000121.3
233C27Very low31.8Very low130 Ų130131.3 Ų131.388%0.87879%0.785SS**  trans-150.6116141.6-1530000111.7
234P38.9Very low31.5Very low117 Ų117127.2 Ų127.276%0.7678%0.776SS**  trans-106.899.2-172.736.2-29.9000113.9
235L32Very low31.4Very low155 Ų155125.9 Ų125.981%0.81278%0.775SS**  trans-143.4133.6157.5-76.5-179.1000111
236H31.1Very low30.9Very low172 Ų172124.3 Ų124.380%0.79678%0.775SS**  trans68.5124179.8-56.3-87.4000118
237L29.6Very low31.5Very low165 Ų165126 Ų12686%0.86477%0.773SS**  -161.4159102.6-129.781.9000111.9
238A29.3Very low31.5Very low101 Ų101127 Ų12784%0.83577%0.768SS**  trans-139.3130.6166.100000109.7
239G30.3Very low31.3Very low57 Ų57129 Ų12959%0.58877%0.772SS**  trans81.9145.4178.200000114.9
240T29Very low31.8Very low129 Ų129127.5 Ų127.579%0.79177%0.77SS**  cis-165.1154.66.910.60000112.6
241T28.6Very low31.7Very low115 Ų115126.4 Ų126.471%0.70677%0.768SS**  trans72.8139148.350.20000123.7
242N26.8Very low31.4Very low157 Ų157126.6 Ų126.684%0.8476%0.764SS**  trans76.9115.1160.3-53.7-18.7000117
243S27.6Very low31.1Very low106 Ų106125.8 Ų125.874%0.74176%0.76SS**  -156.4169.458.763.70000115.9
244S29.9Very low31.3Very low86 Ų86123.8 Ų123.860%0.60175%0.753SS**  trans48.995.3145.760.30000119.4
245D30.8Very low31Very low152 Ų152124.2 Ų124.281%0.81375%0.754SS**  171.1153.981.5-87.4-20000113.5
246C23.3Very low31.2Very low121 Ų121124 Ų12482%0.81875%0.753SS**  trans-123.8168.6162.3-75.10000106.3
247P44.9Very low31Very low105 Ų105122 Ų12268%0.68276%0.757SS**  cis-147.417720.334.2-9.6000117.6
248I29.2Very low31.7Very low137 Ų137120 Ų12070%0.70375%0.754SS**  trans56.4120136.8-69.8165.5000118.9
249H30.1Very low31.7Very low183 Ų183123.5 Ų123.585%0.84776%0.755SS**  -175169.971.9-114.9-40.2000111.8
250P46.4Very low31.8Very low108 Ų108129.6 Ų129.670%0.70177%0.768SS**  trans-110.8159.6-174.741.4-33.1000115.9
251S28.7Very low31.9Very low115 Ų115128.1 Ų128.180%0.80476%0.763SS**  trans170.1154.7160.246.90000107.8
252S28.5Very low32Very low90 Ų90128.1 Ų128.163%0.62976%0.763SS**  cis180165-20.159.20000105.2
253D30.5Very low32.3Very low141 Ų141129 Ų12975%0.75476%0.762SS**  trans61.2104.5154.2-48.4-36.7000121.9
254A31.1Very low32.4Very low88 Ų88126.9 Ų126.973%0.72776%0.757SS**  61.6155.9107.600000123.9
255T33.5Very low32.5Very low126 Ų126131.2 Ų131.277%0.77377%0.768SS**  trans75.7104.1160310000120.7
256D35.2Very low32.4Very low151 Ų151130.2 Ų130.281%0.80776%0.762SS**  35.2130.4120.5-63-22.8000121.4
257C27.2Very low32.7Very low130 Ų130131.1 Ų131.188%0.87876%0.759SS**  trans-150.8157.6144.9-99.60000111.3
258P44.6Very low32.1Very low123 Ų123131.7 Ų131.780%0.79977%0.765SS**  trans-130.2-169.9-135.639.7-22.3000117
259M30.3Very low32.1Very low173 Ų173128.7 Ų128.785%0.85277%0.769SS**  trans-42.1154-175.7-60.5-160.6-59.900120.5
260H32.7Very low32.2Very low186 Ų186128.6 Ų128.686%0.86177%0.768SS**  trans-148.2143.2138.8-90.6-88000107.8
261S29.6Very low31.6Very low97 Ų97130.8 Ų130.868%0.67877%0.769SS**  cis-164.7162.4-21.930.70000110
262T31Very low31.6Very low116 Ų116131.8 Ų131.871%0.71277%0.765SS**  trans-50.7164.3166.942.10000113.8
263E32.4Very low31.8Very low175 Ų175133.3 Ų133.382%0.81877%0.774SS**  cis-161.8-177.83.1-119.4167.2-84.100108.1
264G30.4Very low32.1Very low62 Ų62132.6 Ų132.664%0.63978%0.777SS**  cis166.8-176.92.100000112.8
265Q32.3Very low32.1Very low177 Ų177136.4 Ų136.483%0.82778%0.782SS**  trans73.2127166.5-71.2-174.30.700124.1
266N29Very low31.9Very low131 Ų131139.6 Ų139.670%0.70179%0.788SS**  trans81.6118.7139.6-69.917.7000124.6
267D29.2Very low31.5Very low140 Ų140135.6 Ų135.675%0.74978%0.782SS**  103.6119.5126.8-99.2-31.7000123.4
268S31.3Very low31.4Very low116 Ų116138.5 Ų138.581%0.81178%0.783SS**  trans67.8132.4146.573.30000121.4
269G29.9Very low30.5Very low75 Ų75139 Ų13977%0.77378%0.784SS**  trans143.376.2156.300000118.9
270H32.4Very low30.4Very low181 Ų181135.4 Ų135.484%0.83878%0.781SS**  trans37117.5146-83-74.8000122.9
271H32.8Very low30.2Very low153 Ų153135.9 Ų135.971%0.70878%0.784SS**  6.8144.5112.9-71.1-75.4000118
272D30.5Very low30Very low137 Ų137141.4 Ų141.473%0.73380%0.795SS**  cis-162.4174.312.6-107.6-26.9000111.2
273C31.2Very low29.8Very low122 Ų122145.3 Ų145.382%0.82480%0.803SS**  trans-63.1161.5164.1-72.60000113
274P36.6Very low29.9Very low125 Ų125143 Ų14381%0.81280%0.803SS**  trans-127.1141.3140.431.2-18.3000114.3
275M31.6Very low29.6Very low169 Ų169145.3 Ų145.383%0.83381%0.809SS**  trans-89.6179166.2-92.7-86-8000111.1
276H30.6Very low29.4Very low193 Ų193144 Ų14489%0.89481%0.813SS**  trans80.1144.6-173.5-54.5-80.9000114.6
277G25.2Very low29.3Very low67 Ų67146.4 Ų146.469%0.69182%0.82SS**  cis154.9143.5-3.800000111.9
278E26.6Very low29Very low191 Ų191144.9 Ų144.989%0.89382%0.819SS**  trans72129165.4-65.2-162.514300121.7
279V25.5Very low29.2Very low134 Ų134145.2 Ų145.281%0.81282%0.819SS**  trans56.6109.2138.1-175.80000119.5
280A27.4Very low29.2Very low97 Ų97148.8 Ų148.880%0.80282%0.82SS**  -173.4150.4115.100000113
281Q27.9Very low28.9Very low195 Ų195149.5 Ų149.591%0.91182%0.823SS**  trans-67151.9176.4-60.9161.9-39.400112.5
282K25.6Very low28.7Very low213 Ų213148.1 Ų148.193%0.92683%0.825SS**  trans-143.7109.9157.6-116.6175.4-177.6175.50111.8
283K27.9Very low28.7Very low199 Ų199147.6 Ų147.687%0.86583%0.832SS**  trans-99158.9154.3-109.1-173.2175.31800108.7
284P33.4Very low28.5Very low127 Ų127145.4 Ų145.483%0.82583%0.83SS**  trans-89.5163.8-162.536.1-37000113.8
285S25Very low28.1Very low109 Ų109145.8 Ų145.876%0.76283%0.83SS**  trans-151.6107.2172.160.80000112.7
286T27.6Very low27.9Very low149 Ų149146.8 Ų146.891%0.91483%0.833SS**  trans-161.2104.5150.33.90000110.9
287E27.2Very low27.8Very low182 Ų182144.4 Ų144.485%0.8583%0.825SS**  trans-91.7153.8153.1-62.8-17612700107.5
288C23.3Very low27.7Very low108 Ų108146 Ų14673%0.7383%0.826SS**  -179.9178.569.5-118.60000108.2
289P35.8Very low27.8Very low123 Ų123143.9 Ų143.980%0.79982%0.819SS**  cis-128.2179.85.138.5-20.3000115.7
290L28.5Very low27.8Very low151 Ų151142.4 Ų142.479%0.79181%0.814SS**  trans-74.4152.9-172.4-63.8149.6000115
291H26.8Very low27.8Very low196 Ų196141.7 Ų141.791%0.90781%0.808SS**  trans-129.4139.2147.4-114-85.5000109.7
292T29.2Very low28Very low123 Ų123138.4 Ų138.476%0.75580%0.804SS**  trans-98.1118-161.750.50000114.2
293S30.9Very low28.2Very low127 Ų127136.7 Ų136.789%0.88880%0.799SS**  trans167.5140.6146.641.30000109
294G26.8Very low28.4Very low75 Ų75133.1 Ų133.177%0.77380%0.796SS**  cis164.132.9-0.300000115
295V28.1Very low28.3Very low133 Ų133134.4 Ų134.481%0.80680%0.797SS**  trans-145.1126.9166.8-177.20000108.4I297V295-I297 HydrophobicContact CG1-CG1 4.16Å
296Q26.4Very low28.6Very low191 Ų191134.5 Ų134.589%0.89379%0.794SS**  trans-117.6101.3-178.2-169.1175.69.600109.2
297I28.3Very low28.7Very low142 Ų142136.8 Ų136.873%0.72880%0.795SS**  trans-98.1108171.8-56179.9000107.4V295 I299V295-I297 HydrophobicContact CG1-CG1 4.16Å; I297-I299 HydrophobicContact CG2-CD1 4.47Å; I297-I299 HydrophobicContact CG2-CG1 4.03Å; I297-I299 PolarHBondContact O-N 2.98Å
298S23.8Very low28.9Very low101 Ų101137.2 Ų137.271%0.70680%0.797SS**  trans-85110.1173.1-170.70000109
299I27.8Very low29.1Very low146 Ų146140.9 Ų140.975%0.74980%0.803SS**  trans-107.498.8165.1-56.5-179.2000106.4I297 A301I297-I299 HydrophobicContact CG2-CD1 4.47Å; I297-I299 HydrophobicContact CG2-CG1 4.03Å; I297-I299 PolarHBondContact O-N 2.98Å; I299-A301 PolarHBondContact O-N 3.12Å; I299-A301 VanDerWaalsContact O-N 3.12Å
300S26.9Very low28.8Very low103 Ų103144.7 Ų144.772%0.7281%0.81SS**  trans-65.5108.5170.5-56.40000108.8
301A27.3Very low28.7Very low82 Ų82141.8 Ų141.868%0.67881%0.808SS**PPolyproline II helixtrans-65.2138.9165.900000108.9I299 E303I299-A301 PolarHBondContact O-N 3.12Å; I299-A301 VanDerWaalsContact O-N 3.12Å; A301-E303 PolarHBondContact O-N 3.26Å
302P31.9Very low28.8Very low126 Ų126142 Ų14282%0.81881%0.809SS**PPolyproline II helixtrans-59.8134.7166-18.631.5000109.3
303E29.9Very low28.7Very low177 Ų177142.9 Ų142.983%0.82782%0.815SS**PPolyproline II helixtrans-62.7148.2171.4-66.8-167.8142.900110.1A301 D305A301-E303 PolarHBondContact O-N 3.26Å; E303-D305 PolarHBondContact O-N 3.09Å
304P31.7Very low28.4Very low124 Ų124140.4 Ų140.481%0.80581%0.809SS**PPolyproline II helixtrans-69123.2175.328.4-33000110
305D32.1Very low28.5Very low155 Ų155144.3 Ų144.383%0.82981%0.812SS**PPolyproline II helixtrans-52.3138.3171.9-70.8-49.4000110.8E303E303-D305 PolarHBondContact O-N 3.09Å
306P31.1Very low28.6Very low110 Ų110147.5 Ų147.571%0.71482%0.818SS**PPolyproline II helixtrans-63.2155.918026.2-33.9000112E308P306-E308 PolarHBondContact O-N 2.79Å; P306-E308 VanDerWaalsContact O-N 3.13Å
307Q29.8Very low28.7Very low197 Ų197148.6 Ų148.692%0.92181%0.814SS**  trans-65111.2175.8-64.5170.2-73.100110
308E30.9Very low28.7Very low191 Ų191147.9 Ų147.989%0.89381%0.812SS**PPolyproline II helixtrans-81.5119.4168.3-69.4-171.7151.500110.4P306P306-E308 PolarHBondContact O-N 2.79Å; P306-E308 VanDerWaalsContact O-N 3.13Å
309E27.1Very low28.9Very low185 Ų185150.8 Ų150.886%0.86482%0.819SS**PPolyproline II helixtrans-69.7163.7169.3-69.7-175.7126.700111.7A311E309-A311 PolarHBondContact O-N 3.08Å
310E29.4Very low28.9Very low203 Ų203148.5 Ų148.595%0.94982%0.821SS**PPolyproline II helixtrans-71.9121.2-176.8-61.7178.8140.700111.4
311A26.1Very low28.8Very low90 Ų90147.7 Ų147.774%0.74483%0.829SS**  trans-130.6114.6167.100000110.3E309E309-A311 PolarHBondContact O-N 3.08Å
312E28.8Very low28.7Very low200 Ų200147.9 Ų147.994%0.93584%0.839SS**  trans-68.3131.8174.1-62.7-178.4122.400110.6
313T28Very low28.6Very low143 Ų143149.1 Ų149.188%0.87784%0.839SS**  trans-94.9107.5173.935.60000111.6
314G24.8Very low28.5Very low74 Ų74146.7 Ų146.776%0.76384%0.836SS**  trans-74148.1166.300000112.4
315N29.5Very low28.3Very low157 Ų157144.3 Ų144.384%0.8484%0.835SS**  trans-58.7142179.8-66.7-53000113.4
316H29.5Very low28.2Very low201 Ų201142.1 Ų142.193%0.93183%0.831SS**  trans-148.2162.5136.6-100.3-69.3000111.1
317R28.9Very low28.1Very low214 Ų214144.4 Ų144.481%0.80883%0.834SS**  trans-128.4154.5-159.6-139-174.4180179.42.6111.2
318D28.2Very low28.1Very low126 Ų126141.8 Ų141.867%0.67483%0.832SS**  trans86.2142.2147.9-63.3-32.3000123.1
319L27.4Very low28Very low163 Ų163136.8 Ų136.885%0.85382%0.823SS**  trans88.590150.2-71.4154.3000122.7
320A27.8Very low28.1Very low98 Ų98133.5 Ų133.581%0.8182%0.821SS**  38.1129.7117.900000123.3
321G25.3Very low28.1Very low85 Ų85135.1 Ų135.188%0.87682%0.818SS**  trans124.1146.4134.800000117.7
322G25.7Very low28.3Very low86 Ų86138.7 Ų138.789%0.88782%0.82SS**  trans113.3119156.800000117
323D27.9Very low28.3Very low152 Ų152135.2 Ų135.281%0.81382%0.817SS**  trans-95.5179.1172.9-178.327.1000111.4
324T28.5Very low28.4Very low126 Ų126134 Ų13477%0.77381%0.805SS**  trans100.3108.8162.570.50000119.7
325G27.6Very low28.6Very low75 Ų75137.4 Ų137.477%0.77381%0.811SS**  109.390.8102.800000122.2
326S30.7Very low28.7Very low109 Ų109138.6 Ų138.676%0.76280%0.804SS**  98.7144118.6-1430000123.6
327M28.2Very low28.5Very low158 Ų158140 Ų14078%0.77880%0.802SS**  trans64.7139.9166.4-48-49-82.700118
328T30.8Very low28.6Very low141 Ų141137.3 Ų137.387%0.86580%0.799SS**  cis-137.9159.434.351.10000115.3
329A28.6Very low28.6Very low87 Ų87135 Ų13572%0.71981%0.805SS**  trans-122.9149.9-177.100000114.6
330S27.6Very low28.5Very low116 Ų116131.1 Ų131.181%0.81180%0.804SS**  trans166.6149154.3-82.20000109.7
331R29.6Very low28.7Very low236 Ų236133.9 Ų133.989%0.89181%0.805SS**  cis-154.6157.8-2.5-122.3171.581153.24.4109.9
332E31Very low28.9Very low166 Ų166136.2 Ų136.278%0.77680%0.803SS**  trans-77.1160.2-179.7-55.7161.7115.400114
333S28.8Very low29.1Very low127 Ų127136.4 Ų136.489%0.88880%0.796SS**  trans-142.1137.6138.161.30000110.6
334L30Very low29.2Very low116 Ų116136 Ų13661%0.60780%0.799SS**  trans-139.4129.9-165-149.4174.1000107.9R336L334-R336 HydrophobicContact CD2-CB 4.48Å; L334-R336 HydrophobicContact CD2-CG 4.27Å
335T29.6Very low29.3Very low146 Ų146133.1 Ų133.190%0.89679%0.794SS**  trans-132.7110.7164.740.90000110.4
336R31.9Very low29.3Very low183 Ų183137.6 Ų137.669%0.69180%0.798SS**  trans-101.1152.6168.8-103-165-80.6170.8-9.5109.5L334L334-R336 HydrophobicContact CD2-CB 4.48Å; L334-R336 HydrophobicContact CD2-CG 4.27Å
337Y23.8Very low29.5Very low230 Ų230137.6 Ų137.690%0.90280%0.798SS**  trans-140.2124.2152.5-115.4-91.9000109.9
338H31.3Very low29.5Very low157 Ų157135.6 Ų135.673%0.72780%0.8SS**  trans-91.7165.1156.1-69.3-37.8000107.2
339G28.1Very low29.5Very low79 Ų79135.9 Ų135.981%0.81480%0.796SS**  cis163.2171.1400000107.7
340G26.6Very low29.5Very low81 Ų81139.8 Ų139.884%0.83581%0.805SS**  trans167.1133.2174.400000115.3
341D31.8Very low29.8Very low155 Ų155140.3 Ų140.383%0.82980%0.804SS**  trans-76.8151.2-174.8-61.1-65.9000114.9
342T29.5Very low29.7Very low135 Ų135136.2 Ų136.283%0.82880%0.798SS**  171.6126.2105.331.90000115.3
343A29.6Very low29.7Very low89 Ų89133.2 Ų133.274%0.73680%0.796SS**  trans57.7142133.500000125
344V30.5Very low29.7Very low145 Ų145134.7 Ų134.788%0.87979%0.788SS**  trans71.8125.7160.4-1610000117.7
345G30.3Very low30.1Very low65 Ų65135.8 Ų135.867%0.6780%0.8SS**  trans-108.7176.5174.500000113.5
346I27.9Very low30.2Very low168 Ų168134.3 Ų134.386%0.86279%0.792SS**  trans-151.5143.4165.8-93.2144.2000107.2
347S33.7Very low30Very low109 Ų109136.6 Ų136.676%0.76280%0.801SS**  trans-90.6154.9172.159.90000111.7
348S29.2Very low30.6Very low116 Ų116132.5 Ų132.581%0.81180%0.8SS**  trans-150.8108.8158.840.30000111.6
349N29.6Very low30.3Very low147 Ų147130 Ų13079%0.78680%0.8SS**  trans-66.9154.5160.6-64.5-26.6000109.3
350N28.6Very low31Very low169 Ų169134 Ų13490%0.90480%0.801SS**  trans-154.9109.3143-105.8-21.4000111.4
351T34.5Very low31.1Very low128 Ų128139.5 Ų139.579%0.78580%0.803SS**  trans-82.7132.7166.1-50.40000108.4
352L27.2Very low31.1Very low149 Ų149141.7 Ų141.778%0.7881%0.805SS**  trans-138104.5161.3-151.779.8000111.5
353S31.9Very low31.2Very low103 Ų103144.8 Ų144.872%0.7280%0.801SS**  trans-73.4125.9172.551.50000111.3
354H28.4Very low31.2Very low158 Ų158146.4 Ų146.473%0.73181%0.805SS**  trans-140.1108.1163.7-93.5-77.3000112
355V38.3Very low31.4Very low140 Ų140143.5 Ų143.585%0.84880%0.804SS**  trans-84.7134.8161.61770000108.5
356P32Very low31.7Very low114 Ų114146.9 Ų146.974%0.7480%0.796SS**  trans-137.6112.5147.132-15.1000114.2
357R26.4Very low32.4Very low232 Ų232148.6 Ų148.688%0.87580%0.797SS**  trans33.5128.8138.9-73.9-175.2162.9122.4-0.9121.2
358T37.8Very low32.6Very low144 Ų144154.9 Ų154.988%0.88381%0.805SS**  trans-34.312915154.30000115.1
359S24.6Very low33.2Very low104 Ų104157.2 Ų157.273%0.72780%0.796SS**  trans-146.3128.7154.168.50000111.5
360I41.9Very low33.9Very low163 Ų163157.4 Ų157.484%0.83679%0.792SS**  trans-88.1115.5176-64.3164.2000107.8
361F28.4Very low34.6Very low197 Ų197152.5 Ų152.586%0.86478%0.781SS**  trans-140.7145.4165.6-95.2-77.6000113.7
362K32.8Very low35.8Very low200 Ų200154 Ų15487%0.8778%0.784SS**PPolyproline II helixtrans-81.8141.9-168.2-66.4173.9176.4176.50112.1
363R31.4Very low38.1Very low200 Ų200149.6 Ų149.676%0.75576%0.76SS**PPolyproline II helixtrans-75.2134.5174.3-63.6173.8175.6155.3-2.3111.8
364P30.8Very low40.7Very low124 Ų124151.1 Ų151.181%0.80577%0.765SS**PPolyproline II helixtrans-90.9144.916133.9-30000111.9
365G34Very low43.7Very low84 Ų84144.6 Ų144.687%0.86673%0.734SS**  trans72.151153.300000119.6
366R36.6Very low46.3Very low136 Ų136143 Ų14351%0.51372%0.721SS.*  trans-80.5122.3169.9-142.9-172.9-162.9-168.25.9110.1
367K41.5Very low49.3Very low203 Ų203139.9 Ų139.988%0.88370%0.696SS**  trans-58.3138.4152.1-85.4-174.7175.8-179.50107R369K367-R369 PolarHBondContact O-N 3.16Å
368R38.2Very low52.6Low242 Ų242132.9 Ų132.991%0.91367%0.674SS**  trans-5594.4-169.6-75.4179.9171.8173.1-4.3112.4
369R42.7Very low55.4Low165 Ų165127.4 Ų127.462%0.62364%0.639SS**  trans-76.9131.6146.7-70-169.8-175.3-176.42106.6K367 G371K367-R369 PolarHBondContact O-N 3.16Å; R369-G371 PolarHBondContact O-N 2.83Å
370H44.4Very low58.9Low151 Ų151123 Ų12370%0.69961%0.608SS**  trans-56.8137.5165.8-68.2-67.4000108.6
371G43.3Very low61.6Low66 Ų66115.3 Ų115.368%0.6857%0.569SS**SBendtrans-109.64.9-158.800000115.6R369R369-G371 PolarHBondContact O-N 2.83Å
372D58.6Low64.8Low159 Ų159108.9 Ų108.985%0.8554%0.54SS*.SBendtrans-122.4-24.5-161.9-117.56.9000114.2
373E76.7Confident67.9Low57 Ų5799.4 Ų99.427%0.26650%0.499SS..  trans-94.5146179.7-60.9-69.9173.400110.9F375 K577 W579E373-F375 WeakPolarHBondContact OE2-CE1 3.43Å; E373-K577 VanDerWaalsContact CD-NZ 3.28Å; E373-K577 WeakPolarHBondContact OE1-CD 3.35Å; E373-K577 WeakPolarHBondContact OE1-CE 3.47Å; E373-K577 IonicContact OE1-NZ 3.35Å; E373-K577 PolarHBondContact OE1-NZ 3.48Å; E373-K577 IonicContact OE2-NZ 3.48Å; E373-K577 PolarHBondContact OE2-NZ 3.03Å; E373-W579 PolarHBondContact OE1-NE1 2.84Å
374T85.2Confident70.8Confident135 Ų13590.1 Ų90.183%0.82847%0.465SS*.SBendtrans-87.4-6-179.452.40000113.9
375F91.8Very high73.7Confident21 Ų2184.8 Ų84.89%0.09243%0.431CS..SBendtrans-134.4160-172.662.9-92000111.8E373 H377 P568 W579 I661 F664E373-F375 WeakPolarHBondContact OE2-CE1 3.43Å; F375-H377 HydrophobicContact CE2-CB 4.43Å; F375-P568 HydrophobicContact CZ-CB 4.27Å; F375-W579 HydrophobicContact CE2-CH2 4.12Å; F375-W579 HydrophobicContact CE2-CZ2 4.02Å; F375-W579 HydrophobicContact CZ-CH2 4.21Å; F375-W579 AromaticContact CZ-CZ2 3.8Å; F375-W579 HydrophobicContact CZ-CZ2 3.8Å; F375-I661 HydrophobicContact CB-CB 4.12Å; F375-I661 HydrophobicContact CB-CG2 4.02Å; F375-I661 WeakPolarHBondContact CB-O 3.34Å; F375-I661 HydrophobicContact CD1-CB 3.98Å; F375-I661 HydrophobicContact CD1-CD1 4.26Å; F375-I661 HydrophobicContact CD1-CG2 4.15Å; F375-I661 HydrophobicContact CD2-CB 4.3Å; F375-I661 HydrophobicContact CD2-CG2 3.57Å; F375-I661 HydrophobicContact CE1-CB 4.46Å; F375-I661 HydrophobicContact CE1-CD1 3.91Å; F375-I661 HydrophobicContact CE2-CG2 3.99Å; F375-I661 HydrophobicContact CG-CB 3.89Å; F375-I661 HydrophobicContact CG-CG2 3.66Å; F375-I661 HydrophobicContact CZ-CD1 4.14Å; F375-I661 HydrophobicContact CZ-CG2 4.44Å; F375-F664 HydrophobicContact CD2-CB 4.33Å; F375-F664 HydrophobicContact CE2-CB 3.85Å
376D92.3Very high76.4Confident105 Ų10582.3 Ų82.356%0.56140%0.398SS*.EExtended strand (participates in β ladder)trans-77.8134.9179.5-76.4-32.7000110.6E662 E663 F664D376-E662 PolarHBondContact N-O 2.78Å; D376-E663 CarbonylContact O-C 3.5Å; D376-E663 VanDerWaalsContact O-CA 3.27Å; D376-E663 WeakPolarHBondContact O-CA 3.5Å; D376-F664 PolarHBondContact O-N 3.25Å
377H95.5Very high79.3Confident49 Ų4975.9 Ų75.923%0.22737%0.374CS..EExtended strand (participates in β ladder)trans-131130.8175.762.662.9000111.6F375 W579 F664F375-H377 HydrophobicContact CE2-CB 4.43Å; H377-W579 HydrophobicContact CB-CD2 4.05Å; H377-W579 HydrophobicContact CB-CE3 3.85Å; H377-W579 HydrophobicContact CB-CH2 4.37Å; H377-W579 HydrophobicContact CB-CZ3 4.03Å; H377-W579 AromaticContact CD2-CD1 3.67Å; H377-W579 AromaticContact CD2-CD2 3.8Å; H377-W579 AromaticContact CD2-CE2 3.82Å; H377-W579 AromaticContact CD2-CG 3.75Å; H377-W579 AromaticContact CD2-NE1 3.72Å; H377-W579 AromaticContact CE1-CD1 3.92Å; H377-W579 AromaticContact CE1-CG 3.64Å; H377-W579 AromaticContact CG-CD2 3.68Å; H377-W579 AromaticContact CG-CE3 3.94Å; H377-W579 AromaticContact CG-CG 3.84Å; H377-W579 AromaticContact ND1-CG 3.77Å; H377-W579 AromaticContact NE2-CD1 3.47Å; H377-W579 AromaticContact NE2-CG 3.64Å; H377-W579 AromaticContact NE2-NE1 3.97Å; H377-F664 VanDerWaalsContact CA-O 3.24Å; H377-F664 WeakPolarHBondContact CA-O 3.47Å
378E95.6Very high81.9Confident86 Ų8666.3 Ų66.340%0.40233%0.332SS..EExtended strand (participates in β ladder)trans-143.6164.5-176.368.6166.5-145.200115.2S380 F664 S665 F666E378-S380 WeakPolarHBondContact OE1-CB 3.42Å; E378-S380 PolarHBondContact OE1-OG 3.19Å; E378-F664 PolarHBondContact N-O 2.97Å; E378-S665 VanDerWaalsContact O-CA 3.26Å; E378-S665 WeakPolarHBondContact O-CA 3.29Å; E378-F666 PolarHBondContact O-N 3.47Å
379I98.1Very high84.8Confident29 Ų2954.8 Ų54.815%0.14929%0.289CS..EExtended strand (participates in β ladder)trans-103.4120.5161.8-56.1169.6000105.4L581 Q602 M605 E606 F666 T668I379-L581 HydrophobicContact CD1-CD2 3.98Å; I379-L581 HydrophobicContact CG1-CD2 4.09Å; I379-Q602 HydrophobicContact CG2-CG 4.16Å; I379-Q602 PolarHBondContact O-NE2 3.11Å; I379-M605 HydrophobicContact CD1-CB 3.97Å; I379-M605 HydrophobicContact CG2-CB 4.02Å; I379-E606 HydrophobicContact CD1-CG 4.12Å; I379-F666 CarbonylContact C-O 3.55Å; I379-F666 WeakPolarHBondContact CA-O 3.47Å; I379-T668 HydrophobicContact CG2-CG2 3.95Å
380S97.4Very high87.5Confident11 Ų1147 Ų478%0.07726%0.259CS..EExtended strand (participates in β ladder)trans-119.8131.3-168.1-149.60000112.5E378 F382 F666 I667 T668E378-S380 WeakPolarHBondContact OE1-CB 3.42Å; E378-S380 PolarHBondContact OE1-OG 3.19Å; S380-F382 PolarHBondContact O-N 3.05Å; S380-F382 VanDerWaalsContact O-N 3.11Å; S380-F666 PolarHBondContact N-O 3.25Å; S380-I667 CarbonylContact O-C 3.51Å; S380-I667 WeakPolarHBondContact O-CA 3.26Å; S380-T668 PolarHBondContact O-N 3.36Å; S380-T668 PolarHBondContact O-OG1 2.94Å
381A97.4Very high90.1Very high2 Ų239.8 Ų39.82%0.01723%0.226CC..SBendtrans-69.4-0.1171.900000114P598 E599 T668 Q669A381-P598 HydrophobicContact CB-CB 4.02Å; A381-E599 HydrophobicContact CB-CG 4.06Å; A381-T668 WeakPolarHBondContact CA-OG1 3.44Å; A381-Q669 VanDerWaalsContact O-CB 3.26Å; A381-Q669 WeakPolarHBondContact O-CB 3.09Å; A381-Q669 VanDerWaalsContact O-CG 3.27Å; A381-Q669 WeakPolarHBondContact O-CG 3.46Å
382F96.3Very high92.7Very high62 Ų6236.6 Ų36.627%0.27219%0.194SC..SBendtrans-138.6148.2-174.3-56.6-83.4000111.6R167 S380R167-F382 VanDerWaalsContact CZ-CG 3.5Å; S380-F382 PolarHBondContact O-N 3.05Å; S380-F382 VanDerWaalsContact O-N 3.11Å
383F97.2Very high94.6Very high0 Ų029 Ų290%015%0.153CC..PPolyproline II helixtrans-59.5145.8159.4-73.1-88.6000109.6C130 I161 G164 L387 I667 Q669 L670C130-F383 WeakPolarHBondContact SG-CE1 3.34Å; I161-F383 HydrophobicContact CB-CD2 4.38Å; I161-F383 HydrophobicContact CB-CE2 4.3Å; I161-F383 HydrophobicContact CG1-CD2 4.08Å; I161-F383 HydrophobicContact CG1-CE1 4.27Å; I161-F383 HydrophobicContact CG1-CE2 3.52Å; I161-F383 HydrophobicContact CG1-CZ 3.65Å; G164-F383 CarbonylContact C-O 3.1Å; F383-L387 HydrophobicContact CD1-CD2 4.38Å; F383-I667 HydrophobicContact CD1-CD1 3.74Å; F383-I667 HydrophobicContact CD1-CG2 4.29Å; F383-I667 HydrophobicContact CD2-CG2 4.14Å; F383-I667 HydrophobicContact CE1-CD1 4.09Å; F383-I667 HydrophobicContact CE1-CG2 4.31Å; F383-I667 HydrophobicContact CE2-CG2 4.14Å; F383-I667 HydrophobicContact CG-CD1 4.38Å; F383-I667 HydrophobicContact CG-CG2 4.18Å; F383-I667 HydrophobicContact CZ-CG2 4.22Å; F383-Q669 HydrophobicContact CD2-CB 4.03Å; F383-Q669 VanDerWaalsContact CD2-OE1 3.3Å; F383-Q669 HydrophobicContact CE2-CB 4.07Å; F383-L670 HydrophobicContact CE2-CD1 4.3Å; F383-L670 HydrophobicContact CE2-CD2 3.61Å; F383-L670 HydrophobicContact CE2-CG 3.77Å; F383-L670 HydrophobicContact CZ-CD1 3.84Å; F383-L670 HydrophobicContact CZ-CD2 4.03Å; F383-L670 HydrophobicContact CZ-CG 3.76Å
384P93.9Very high95.6Very high6 Ų627.4 Ų27.44%0.03915%0.145CC..PPolyproline II helixtrans-60.4141.4-18024.6-35.8000111.3C128 L387 A680C128-P384 WeakPolarHBondContact SG-CG 3.34Å; P384-L387 HydrophobicContact CG-CD1 4.26Å; P384-A680 HydrophobicContact CG-CB 3.81Å
385A91.6Very high96.2Very high12 Ų1221.1 Ų21.110%0.09911%0.107CC..THydrogen-bonded Turntrans-61.1145.7170.800000110.3R167 Q169 L387 R682R167-A385 HydrophobicContact CB-CB 4.29Å; R167-A385 VanDerWaalsContact O-CB 3.3Å; R167-A385 WeakPolarHBondContact O-CB 3.06Å; Q169-A385 HydrophobicContact CB-CB 4.2Å; A385-L387 VanDerWaalsContact C-N 3.33Å; A385-L387 PolarHBondContact O-N 3.43Å; A385-R682 PolarHBondContact O-NH2 3.1Å
386N91.1Very high96.4Very high32 Ų3220.8 Ų20.817%0.17111%0.105CC..THydrogen-bonded Turntrans58.441.5-179.5-55.9-38.8000112.8A165 Q169 D388 Y411A165-N386 PolarHBondContact O-N 3.04Å; Q169-N386 PolarHBondContact OE1-ND2 3.2Å; N386-D388 PolarHBondContact O-N 2.76Å; N386-Y411 WeakPolarHBondContact CA-OH 3.14Å
387L95.8Very high96.5Very high0 Ų016.5 Ų16.50%08%0.082CC..  trans-60.1128172.8-177.759.4000110.1C128 C130 A165 F383 P384 A385 F389 L390 Y411 F412 R443C128-L387 HydrophobicContact CB-CD1 4.32Å; C128-L387 WeakPolarHBondContact O-CD1 3.48Å; C130-L387 HydrophobicContact CB-CD1 3.53Å; C130-L387 HydrophobicContact CB-CD2 3.96Å; C130-L387 HydrophobicContact CB-CG 4.4Å; A165-L387 HydrophobicContact CB-CB 3.81Å; A165-L387 HydrophobicContact CB-CD2 4.43Å; F383-L387 HydrophobicContact CD1-CD2 4.38Å; P384-L387 HydrophobicContact CG-CD1 4.26Å; A385-L387 VanDerWaalsContact C-N 3.33Å; A385-L387 PolarHBondContact O-N 3.43Å; L387-F389 WeakPolarHBondContact CD1-O 3.3Å; L387-L390 HydrophobicContact CD2-CB 4.35Å; L387-L390 HydrophobicContact CD2-CD1 4.23Å; L387-Y411 PolarHBondContact N-OH 3.07Å; L387-Y411 VanDerWaalsContact O-CE1 3.23Å; L387-Y411 WeakPolarHBondContact O-CE1 3.42Å; L387-Y411 PolarHBondContact O-OH 2.79Å; L387-F412 HydrophobicContact CB-CZ 4.4Å; L387-F412 HydrophobicContact CD2-CZ 3.89Å; L387-F412 HydrophobicContact CG-CE1 4.47Å; L387-F412 HydrophobicContact CG-CZ 3.94Å; L387-R443 VanDerWaalsContact O-CD 3.28Å; L387-R443 WeakPolarHBondContact O-CD 3.12Å; L387-R443 PolarHBondContact O-NE 2.86Å
388D97.6Very high96.3Very high3 Ų318.6 Ų18.62%0.0169%0.092CC..  trans-100.9-37.4-175.4-67.3-62.3000113.2F127 C128 N386 S442 R443 Y444F127-D388 WeakPolarHBondContact CA-OD2 3.38Å; C128-D388 PolarHBondContact N-OD2 3.21Å; C128-D388 WeakPolarHBondContact O-CA 3.17Å; C128-D388 WeakPolarHBondContact O-CB 2.96Å; C128-D388 PolarHBondContact O-N 2.79Å; N386-D388 PolarHBondContact O-N 2.76Å; D388-S442 CarbonylContact O-C 3.55Å; D388-S442 WeakPolarHBondContact O-CA 3.23Å; D388-R443 PolarHBondContact O-N 2.88Å; D388-R443 IonicContact OD1-CZ 3.29Å; D388-R443 IonicContact OD1-NE 3.24Å; D388-R443 PolarHBondContact OD1-NE 2.9Å; D388-R443 IonicContact OD1-NH2 3.46Å; D388-R443 PolarHBondContact OD1-NH2 2.95Å; D388-Y444 HydrophobicContact CB-CD2 4.3Å; D388-Y444 HydrophobicContact CB-CE2 3.95Å; D388-Y444 WeakPolarHBondContact OD1-CE2 3.38Å
389F98.7Very high96.1Very high0 Ų015.5 Ų15.50%08%0.083CC..EExtended strand (participates in β ladder)trans-135.9132-175.6-52.3-76000110.7F127 C128 F129 C130 L387 A441 S442 Y444 V473 V475 L488 F537F127-F389 HydrophobicContact CB-CE2 4.2Å; F127-F389 AromaticContact CD1-CE2 3.87Å; F127-F389 HydrophobicContact CD1-CE2 3.87Å; F127-F389 HydrophobicContact CD1-CZ 4.4Å; F127-F389 HydrophobicContact CG-CE2 4.38Å; C128-F389 PolarHBondContact O-N 2.87Å; F129-F389 CarbonylContact C-O 3.54Å; F129-F389 WeakPolarHBondContact CA-O 3.36Å; F129-F389 HydrophobicContact CD1-CB 3.96Å; F129-F389 AromaticContact CD1-CD2 3.56Å; F129-F389 HydrophobicContact CD1-CD2 3.56Å; F129-F389 HydrophobicContact CD1-CE2 4.44Å; F129-F389 HydrophobicContact CD1-CG 4.08Å; F129-F389 AromaticContact CE1-CD2 3.37Å; F129-F389 HydrophobicContact CE1-CD2 3.37Å; F129-F389 AromaticContact CE1-CE2 3.82Å; F129-F389 HydrophobicContact CE1-CE2 3.82Å; F129-F389 HydrophobicContact CE1-CG 4.16Å; F129-F389 HydrophobicContact CG-CD2 4.38Å; F129-F389 HydrophobicContact CZ-CD2 4.06Å; F129-F389 HydrophobicContact CZ-CE2 4.2Å; C130-F389 PolarHBondContact N-O 2.81Å; L387-F389 WeakPolarHBondContact CD1-O 3.3Å; F389-A441 WeakPolarHBondContact CA-O 3.45Å; F389-S442 WeakPolarHBondContact CD1-OG 3.27Å; F389-S442 WeakPolarHBondContact CE1-OG 3.47Å; F389-Y444 AromaticContact CE1-CD2 3.9Å; F389-Y444 HydrophobicContact CE1-CD2 3.9Å; F389-Y444 HydrophobicContact CE1-CG 4.47Å; F389-Y444 HydrophobicContact CE2-CD2 4.18Å; F389-Y444 HydrophobicContact CE2-CE2 4.49Å; F389-Y444 AromaticContact CZ-CD2 3.44Å; F389-Y444 HydrophobicContact CZ-CD2 3.44Å; F389-Y444 VanDerWaalsContact CZ-CD2 3.44Å; F389-Y444 HydrophobicContact CZ-CE2 4.14Å; F389-Y444 HydrophobicContact CZ-CG 4.19Å; F389-V473 HydrophobicContact CE1-CB 4.18Å; F389-V473 HydrophobicContact CE1-CG1 4.07Å; F389-V473 HydrophobicContact CE1-CG2 3.77Å; F389-V473 HydrophobicContact CZ-CG2 3.95Å; F389-V475 HydrophobicContact CZ-CG1 4.08Å; F389-L488 HydrophobicContact CB-CD1 4.34Å; F389-L488 HydrophobicContact CB-CD2 4.3Å; F389-L488 HydrophobicContact CD1-CD1 3.39Å; F389-L488 HydrophobicContact CD1-CD2 4.47Å; F389-L488 HydrophobicContact CE1-CD1 3.82Å; F389-L488 HydrophobicContact CG-CD1 3.94Å; F389-L488 HydrophobicContact CG-CD2 4.2Å; F389-F537 HydrophobicContact CD2-CZ 4.43Å; F389-F537 HydrophobicContact CE2-CE1 4.14Å; F389-F537 HydrophobicContact CE2-CE2 4.24Å; F389-F537 AromaticContact CE2-CZ 3.51Å; F389-F537 HydrophobicContact CE2-CZ 3.51Å; F389-F537 HydrophobicContact CZ-CE1 4.4Å; F389-F537 HydrophobicContact CZ-CE2 4.41Å; F389-F537 AromaticContact CZ-CZ 3.59Å; F389-F537 HydrophobicContact CZ-CZ 3.59Å
390L98.8Very high96Very high0 Ų014.1 Ų14.10%08%0.076CC..EExtended strand (participates in β ladder)trans-131.1117.2180175.773.4000109.9C130 I161 L387 L392 L408 F412 L440 A441C130-L390 HydrophobicContact CB-CD1 4Å; C130-L390 WeakPolarHBondContact O-CA 3.48Å; I161-L390 HydrophobicContact CD1-CD2 4.39Å; I161-L390 HydrophobicContact CG2-CD2 3.65Å; L387-L390 HydrophobicContact CD2-CB 4.35Å; L387-L390 HydrophobicContact CD2-CD1 4.23Å; L390-L392 HydrophobicContact CD1-CD2 3.77Å; L390-L392 HydrophobicContact CD1-CG 4.49Å; L390-L392 HydrophobicContact CD2-CD1 4.2Å; L390-L392 HydrophobicContact CD2-CD2 4.04Å; L390-L392 HydrophobicContact CD2-CG 4.13Å; L390-L392 HydrophobicContact CG-CD2 3.85Å; L390-L392 HydrophobicContact CG-CG 4.04Å; L390-L408 HydrophobicContact CD2-CD1 4.39Å; L390-L408 HydrophobicContact CD2-CD2 3.9Å; L390-F412 HydrophobicContact CB-CE1 4.49Å; L390-F412 HydrophobicContact CB-CE2 4.13Å; L390-F412 HydrophobicContact CB-CZ 3.88Å; L390-F412 HydrophobicContact CD2-CE2 3.89Å; L390-F412 HydrophobicContact CD2-CZ 4.42Å; L390-L440 WeakPolarHBondContact O-CA 3.32Å; L390-A441 HydrophobicContact CB-CB 4.36Å; L390-A441 PolarHBondContact N-O 2.88Å; L390-A441 PolarHBondContact O-N 3.43Å
391A98.8Very high96Very high0 Ų013.7 Ų13.70%07%0.073CC..EExtended strand (participates in β ladder)trans-98.8131.5168.200000109.7C130 S131 A132 L439 L440 C490 L541C130-A391 PolarHBondContact O-N 3.24Å; S131-A391 WeakPolarHBondContact CA-O 3.28Å; A132-A391 PolarHBondContact N-O 3.48Å; A391-L439 WeakPolarHBondContact CA-O 3.32Å; A391-L440 HydrophobicContact CB-CD1 4.31Å; A391-C490 HydrophobicContact CB-CB 4.02Å; A391-L541 HydrophobicContact CB-CD1 3.44Å; A391-L541 VanDerWaalsContact CB-CD1 3.44Å; A391-L541 HydrophobicContact CB-CD2 4.44Å; A391-L541 HydrophobicContact CB-CG 3.61Å
392L98.8Very high95.8Very high0 Ų014.9 Ų14.90%08%0.08CC..EExtended strand (participates in β ladder)trans-121.6141174.6-56.6179.7000110.4A132 V134 I161 L390 V395 L404 L408 L438 L439A132-L392 HydrophobicContact CB-CD2 3.8Å; A132-L392 VanDerWaalsContact O-CA 3.32Å; A132-L392 WeakPolarHBondContact O-CA 3.37Å; V134-L392 HydrophobicContact CG1-CD2 4.01Å; I161-L392 HydrophobicContact CD1-CD2 4.38Å; L390-L392 HydrophobicContact CD1-CD2 3.77Å; L390-L392 HydrophobicContact CD1-CG 4.49Å; L390-L392 HydrophobicContact CD2-CD1 4.2Å; L390-L392 HydrophobicContact CD2-CD2 4.04Å; L390-L392 HydrophobicContact CD2-CG 4.13Å; L390-L392 HydrophobicContact CG-CD2 3.85Å; L390-L392 HydrophobicContact CG-CG 4.04Å; L392-V395 HydrophobicContact CB-CG2 3.68Å; L392-V395 HydrophobicContact CD1-CG2 4.43Å; L392-L404 HydrophobicContact CD1-CD1 4.47Å; L392-L404 HydrophobicContact CD1-CD2 3.74Å; L392-L404 HydrophobicContact CD1-CG 4.44Å; L392-L408 HydrophobicContact CD1-CD1 4.11Å; L392-L438 WeakPolarHBondContact O-CA 3.41Å; L392-L439 HydrophobicContact CB-CB 4.32Å; L392-L439 HydrophobicContact CD1-CD2 4.2Å; L392-L439 PolarHBondContact N-O 3.11Å; L392-L439 PolarHBondContact O-N 3.21Å
393Q98.6Very high95.9Very high0 Ų016.5 Ų16.50%08%0.084CC..EExtended strand (participates in β ladder)trans-109.6158.4174.5-59.573.44000110.6S131 A132 N133 V134 V395 G437 L438 H492 D543S131-Q393 PolarHBondContact OG-NE2 3.46Å; S131-Q393 VanDerWaalsContact OG-NE2 3.08Å; S131-Q393 PolarHBondContact OG-OE1 3.49Å; S131-Q393 VanDerWaalsContact OG-OE1 3.11Å; A132-Q393 PolarHBondContact O-N 3.2Å; A132-Q393 VanDerWaalsContact O-N 3.08Å; A132-Q393 PolarHBondContact O-OE1 3.01Å; N133-Q393 HydrophobicContact CB-CB 4.09Å; N133-Q393 PolarHBondContact OD1-O 3.49Å; V134-Q393 VanDerWaalsContact CG2-O 3.28Å; V134-Q393 WeakPolarHBondContact CG2-O 3.42Å; V134-Q393 PolarHBondContact N-O 3.11Å; V134-Q393 VanDerWaalsContact N-O 3.13Å; Q393-V395 VanDerWaalsContact C-N 3.29Å; Q393-V395 PolarHBondContact O-N 3.26Å; Q393-G437 CarbonylContact C-O 3.59Å; Q393-L438 HydrophobicContact CG-CD2 4.18Å; Q393-H492 HydrophobicContact CG-CB 4.2Å; Q393-D543 HydrophobicContact CG-CB 4.11Å
394E97.5Very high95.9Very high22 Ų2216.5 Ų16.510%0.1038%0.084CC..  trans57.330.4-179-56.4-167.5-167.500116.8N133 C135 L136 F396 G437 H492N133-E394 PolarHBondContact ND2-OE1 3.17Å; N133-E394 VanDerWaalsContact OD1-CB 3.26Å; N133-E394 WeakPolarHBondContact OD1-CB 3.38Å; N133-E394 VanDerWaalsContact OD1-CD 3.27Å; N133-E394 WeakPolarHBondContact OD1-CG 3.39Å; C135-E394 WeakPolarHBondContact CA-OE2 3.05Å; C135-E394 PolarHBondContact SG-OE2 2.76Å; L136-E394 CarbonylContact C-O 3.51Å; L136-E394 VanDerWaalsContact CA-O 3.3Å; L136-E394 WeakPolarHBondContact CA-O 3.39Å; L136-E394 WeakPolarHBondContact CB-O 3.31Å; L136-E394 PolarHBondContact N-O 3.09Å; E394-F396 HydrophobicContact CB-CD2 3.87Å; E394-F396 HydrophobicContact CB-CE2 3.63Å; E394-F396 HydrophobicContact CB-CZ 4.48Å; E394-F396 HydrophobicContact CG-CD2 4.32Å; E394-F396 HydrophobicContact CG-CE2 3.58Å; E394-F396 HydrophobicContact CG-CZ 4.2Å; E394-F396 PolarHBondContact O-N 2.8Å; E394-G437 PolarHBondContact N-O 3.28Å; E394-G437 VanDerWaalsContact N-O 3.09Å; E394-H492 IonicContact OE1-CE1 3.74Å; E394-H492 PolarHBondContact OE1-CE1 3.17Å
395V97.9Very high96Very high3 Ų318.2 Ų18.22%0.0189%0.09CC..  trans-78.260.1169.3-164.40000110.3V134 L392 Q393 T401 L404 G437 L439V134-V395 HydrophobicContact CG2-CG2 3.76Å; L392-V395 HydrophobicContact CB-CG2 3.68Å; L392-V395 HydrophobicContact CD1-CG2 4.43Å; Q393-V395 VanDerWaalsContact C-N 3.29Å; Q393-V395 PolarHBondContact O-N 3.26Å; V395-T401 HydrophobicContact CG1-CG2 4.07Å; V395-T401 WeakPolarHBondContact CG1-OG1 3.49Å; V395-T401 PolarHBondContact O-OG1 3.07Å; V395-L404 HydrophobicContact CG1-CD2 3.93Å; V395-L404 HydrophobicContact CG2-CD2 4.24Å; V395-G437 WeakPolarHBondContact CB-O 3.16Å; V395-G437 PolarHBondContact N-O 3.13Å; V395-L439 HydrophobicContact CB-CB 4.42Å; V395-L439 HydrophobicContact CG1-CD1 4.18Å; V395-L439 HydrophobicContact CG2-CB 4.07Å
396F95.6Very high96.2Very high14 Ų1425 Ų256%0.06111%0.113CC..  trans-84.5-45.3-170.9-65.5-62.5000114.4L136 L137 E394 H398 L434 N435 A464L136-F396 PolarHBondContact O-N 2.86Å; L137-F396 HydrophobicContact CD2-CD2 3.84Å; L137-F396 HydrophobicContact CD2-CE2 4Å; L137-F396 HydrophobicContact CG-CD2 4.01Å; L137-F396 HydrophobicContact CG-CE2 4.49Å; E394-F396 HydrophobicContact CB-CD2 3.87Å; E394-F396 HydrophobicContact CB-CE2 3.63Å; E394-F396 HydrophobicContact CB-CZ 4.48Å; E394-F396 HydrophobicContact CG-CD2 4.32Å; E394-F396 HydrophobicContact CG-CE2 3.58Å; E394-F396 HydrophobicContact CG-CZ 4.2Å; E394-F396 PolarHBondContact O-N 2.8Å; F396-H398 PolarHBondContact O-N 3.36Å; F396-L434 HydrophobicContact CD1-CB 3.94Å; F396-L434 HydrophobicContact CD1-CD1 4.34Å; F396-L434 HydrophobicContact CE1-CB 4.27Å; F396-L434 HydrophobicContact CG-CD1 4.32Å; F396-N435 WeakPolarHBondContact CE1-O 3.42Å; F396-A464 HydrophobicContact CE1-CB 4.28Å; F396-A464 HydrophobicContact CZ-CB 4.49Å
397D95Very high96.5Very high15 Ų1524.8 Ų24.88%0.0811%0.111CC..  trans-70127.6-176.3176.5-79.3000111Y28 L136 T150 Q151 G399 A400 T401Y28-D397 PolarHBondContact OH-OD2 3.32Å; Y28-D397 VanDerWaalsContact OH-OD2 3.14Å; L136-D397 WeakPolarHBondContact O-CB 3.15Å; L136-D397 PolarHBondContact O-N 3.04Å; T150-D397 HydrophobicContact CG2-CB 4.2Å; Q151-D397 PolarHBondContact NE2-OD1 3.29Å; D397-G399 PolarHBondContact O-N 3.28Å; D397-G399 WeakPolarHBondContact OD1-CA 3.36Å; D397-G399 PolarHBondContact OD1-N 3.25Å; D397-A400 HydrophobicContact CB-CB 3.83Å; D397-A400 WeakPolarHBondContact O-CB 3.38Å; D397-A400 PolarHBondContact O-N 3.07Å; D397-A400 WeakPolarHBondContact OD1-CB 3.39Å; D397-A400 PolarHBondContact OD1-N 3.13Å; D397-T401 WeakPolarHBondContact O-CB 3.3Å; D397-T401 PolarHBondContact O-N 3.4Å; D397-T401 PolarHBondContact O-OG1 2.96Å
398H90.6Very high96.5Very high94 Ų9424.8 Ų24.844%0.43511%0.111SC..Hα-helixtrans-66-36.7-173.5-172.884.3000113.5F396 T402F396-H398 PolarHBondContact O-N 3.36Å; H398-T402 PolarHBondContact O-N 2.9Å; H398-T402 VanDerWaalsContact O-N 3.12Å; H398-T402 PolarHBondContact O-OG1 3.13Å
399G92.4Very high96.5Very high20 Ų2025.6 Ų25.621%0.20612%0.115CC..Hα-helixtrans-70-38.8176.600000112Q151 D397 T402 R403Q151-G399 PolarHBondContact OE1-O 3.18Å; D397-G399 PolarHBondContact O-N 3.28Å; D397-G399 WeakPolarHBondContact OD1-CA 3.36Å; D397-G399 PolarHBondContact OD1-N 3.25Å; G399-T402 PolarHBondContact O-N 3.39Å; G399-R403 WeakPolarHBondContact O-CG 3.42Å; G399-R403 PolarHBondContact O-N 3.49Å; G399-R403 PolarHBondContact O-NH1 3.33Å; G399-R403 VanDerWaalsContact O-NH1 3.13Å
400A95.7Very high96.2Very high0 Ų032.1 Ų32.10%014%0.139CC..Hα-helixtrans-66.9-49176.800000110.3L136 T150 Q151 A154 D397 T402 R403 L404L136-A400 HydrophobicContact CB-CB 4.31Å; L136-A400 HydrophobicContact CD1-CB 4.35Å; L136-A400 HydrophobicContact CD2-CB 4.43Å; T150-A400 HydrophobicContact CG2-CB 3.72Å; Q151-A400 VanDerWaalsContact OE1-N 3.1Å; A154-A400 HydrophobicContact CB-CB 3.76Å; A154-A400 WeakPolarHBondContact CB-O 3.29Å; D397-A400 HydrophobicContact CB-CB 3.83Å; D397-A400 WeakPolarHBondContact O-CB 3.38Å; D397-A400 PolarHBondContact O-N 3.07Å; D397-A400 WeakPolarHBondContact OD1-CB 3.39Å; D397-A400 PolarHBondContact OD1-N 3.13Å; A400-T402 VanDerWaalsContact C-N 3.27Å; A400-T402 PolarHBondContact O-N 2.91Å; A400-R403 PolarHBondContact O-N 2.88Å; A400-L404 WeakPolarHBondContact O-CB 3.31Å; A400-L404 PolarHBondContact O-N 2.95Å
401T95.9Very high96Very high3 Ų334 Ų342%0.01815%0.147CC..Hα-helixtrans-49.1-48.4172.4-55.90000111.1V395 D397 R405V395-T401 HydrophobicContact CG1-CG2 4.07Å; V395-T401 WeakPolarHBondContact CG1-OG1 3.49Å; V395-T401 PolarHBondContact O-OG1 3.07Å; D397-T401 WeakPolarHBondContact O-CB 3.3Å; D397-T401 PolarHBondContact O-N 3.4Å; D397-T401 PolarHBondContact O-OG1 2.96Å; T401-R405 WeakPolarHBondContact O-CB 3.48Å; T401-R405 PolarHBondContact O-N 3.06Å
402T95.1Very high95.9Very high26 Ų2634 Ų3416%0.1615%0.147CC..Hα-helixtrans-65.9-41.1179.5-680000112.5H398 G399 A400 R406H398-T402 PolarHBondContact O-N 2.9Å; H398-T402 VanDerWaalsContact O-N 3.12Å; H398-T402 PolarHBondContact O-OG1 3.13Å; G399-T402 PolarHBondContact O-N 3.39Å; A400-T402 VanDerWaalsContact C-N 3.27Å; A400-T402 PolarHBondContact O-N 2.91Å; T402-R406 VanDerWaalsContact O-CG 3.26Å; T402-R406 WeakPolarHBondContact O-CG 3.31Å; T402-R406 PolarHBondContact O-N 3.41Å; T402-R406 VanDerWaalsContact O-N 3.15Å
403R96.9Very high95.8Very high97 Ų9734.5 Ų34.537%0.36615%0.15SC..Hα-helixtrans-66.6-44.4177.3-73.8171.9176.873.24.1112.1Q151 A154 G399 A400 R406 Q407Q151-R403 WeakPolarHBondContact O-CD 3.43Å; A154-R403 HydrophobicContact CB-CB 4.34Å; G399-R403 WeakPolarHBondContact O-CG 3.42Å; G399-R403 PolarHBondContact O-N 3.49Å; G399-R403 PolarHBondContact O-NH1 3.33Å; G399-R403 VanDerWaalsContact O-NH1 3.13Å; A400-R403 PolarHBondContact O-N 2.88Å; R403-R406 PolarHBondContact O-N 3.05Å; R403-Q407 PolarHBondContact O-N 3.32Å
404L98.1Very high95.8Very high0 Ų036.3 Ų36.30%016%0.157CC..Hα-helixtrans-61.7-53.2176.3174.959.6000111.2L136 A154 L157 L392 V395 A400 R406 Q407 L408 L439L136-L404 HydrophobicContact CD1-CD2 3.75Å; A154-L404 HydrophobicContact CB-CB 4.31Å; L157-L404 HydrophobicContact CB-CD1 4.42Å; L392-L404 HydrophobicContact CD1-CD1 4.47Å; L392-L404 HydrophobicContact CD1-CD2 3.74Å; L392-L404 HydrophobicContact CD1-CG 4.44Å; V395-L404 HydrophobicContact CG1-CD2 3.93Å; V395-L404 HydrophobicContact CG2-CD2 4.24Å; A400-L404 WeakPolarHBondContact O-CB 3.31Å; A400-L404 PolarHBondContact O-N 2.95Å; L404-R406 VanDerWaalsContact C-N 3.27Å; L404-R406 PolarHBondContact O-N 3.43Å; L404-Q407 WeakPolarHBondContact O-CA 3.24Å; L404-Q407 WeakPolarHBondContact O-CB 3.24Å; L404-Q407 PolarHBondContact O-N 3.41Å; L404-L408 HydrophobicContact CD1-CD1 4.04Å; L404-L408 HydrophobicContact CD1-CD2 4.39Å; L404-L408 HydrophobicContact CD1-CG 4.03Å; L404-L408 HydrophobicContact CG-CD1 3.95Å; L404-L408 HydrophobicContact CG-CG 4.33Å; L404-L408 PolarHBondContact O-N 3.14Å; L404-L439 HydrophobicContact CD2-CD1 4.39Å
405R96.6Very high95.8Very high42 Ų4235.2 Ų35.216%0.15815%0.152CC..Hα-helixtrans-56.3-37.5178.2-178.8175.468.5-156.2-3112.7T401 Q407 L408 H409 V415 S417T401-R405 WeakPolarHBondContact O-CB 3.48Å; T401-R405 PolarHBondContact O-N 3.06Å; R405-Q407 VanDerWaalsContact C-N 3.3Å; R405-Q407 PolarHBondContact O-N 3.35Å; R405-L408 PolarHBondContact O-N 3.24Å; R405-H409 WeakPolarHBondContact O-CB 3.44Å; R405-H409 PolarHBondContact O-CD2 3.29Å; R405-H409 PolarHBondContact O-N 3.13Å; R405-V415 HydrophobicContact CG-CG1 4.31Å; R405-S417 WeakPolarHBondContact CD-OG 3.38Å; R405-S417 PolarHBondContact NH1-OG 3.1Å
406R95.7Very high95.9Very high153 Ų15335.1 Ų35.158%0.57715%0.151SC*.Hα-helixtrans-64.7-28.7174.3-75.6174.9-170.8-170.95.3113.5T402 R403 L404T402-R406 VanDerWaalsContact O-CG 3.26Å; T402-R406 WeakPolarHBondContact O-CG 3.31Å; T402-R406 PolarHBondContact O-N 3.41Å; T402-R406 VanDerWaalsContact O-N 3.15Å; R403-R406 PolarHBondContact O-N 3.05Å; L404-R406 VanDerWaalsContact C-N 3.27Å; L404-R406 PolarHBondContact O-N 3.43Å
407Q96.2Very high95.9Very high28 Ų2834.4 Ų34.413%0.13115%0.149CC..Hα-helixtrans-82.2-42.7174.7-65-64.6-28.600111.6R403 L404 R405 H409 R410R403-Q407 PolarHBondContact O-N 3.32Å; L404-Q407 WeakPolarHBondContact O-CA 3.24Å; L404-Q407 WeakPolarHBondContact O-CB 3.24Å; L404-Q407 PolarHBondContact O-N 3.41Å; R405-Q407 VanDerWaalsContact C-N 3.3Å; R405-Q407 PolarHBondContact O-N 3.35Å; Q407-H409 PolarHBondContact O-N 2.78Å; Q407-R410 WeakPolarHBondContact O-CB 3.38Å; Q407-R410 PolarHBondContact O-N 3.42Å
408L96.8Very high95.9Very high1 Ų134.1 Ų34.11%0.00515%0.147CC..Hα-helixtrans-62.5-39.6179-65.4179000112.5I161 L390 L392 L404 R405 R410 Y411 F412 L439I161-L408 HydrophobicContact CB-CD2 4.3Å; I161-L408 HydrophobicContact CD1-CD2 4.48Å; I161-L408 HydrophobicContact CG2-CD2 3.8Å; L390-L408 HydrophobicContact CD2-CD1 4.39Å; L390-L408 HydrophobicContact CD2-CD2 3.9Å; L392-L408 HydrophobicContact CD1-CD1 4.11Å; L404-L408 HydrophobicContact CD1-CD1 4.04Å; L404-L408 HydrophobicContact CD1-CD2 4.39Å; L404-L408 HydrophobicContact CD1-CG 4.03Å; L404-L408 HydrophobicContact CG-CD1 3.95Å; L404-L408 HydrophobicContact CG-CG 4.33Å; L404-L408 PolarHBondContact O-N 3.14Å; R405-L408 PolarHBondContact O-N 3.24Å; L408-R410 PolarHBondContact O-N 3.12Å; L408-Y411 PolarHBondContact O-N 3.27Å; L408-F412 HydrophobicContact CB-CD2 4.32Å; L408-F412 HydrophobicContact CD2-CD2 4.26Å; L408-F412 HydrophobicContact CD2-CE2 4.38Å; L408-F412 PolarHBondContact O-N 3Å; L408-L439 HydrophobicContact CD1-CD1 4.4Å; L408-L439 HydrophobicContact CD1-CD2 3.83Å
409H95.9Very high96.2Very high20 Ų2029.6 Ų29.69%0.09313%0.126CC..THydrogen-bonded Turntrans-59.9-11.4177-100.1-56.3000115.5T98 R100 R405 Q407 Y411 F412 P413T98-H409 PolarHBondContact OG1-NE2 2.88Å; R100-H409 WeakPolarHBondContact CB-ND1 3.46Å; R100-H409 HydrophobicContact CG-CB 4.49Å; R405-H409 WeakPolarHBondContact O-CB 3.44Å; R405-H409 PolarHBondContact O-CD2 3.29Å; R405-H409 PolarHBondContact O-N 3.13Å; Q407-H409 PolarHBondContact O-N 2.78Å; H409-Y411 PolarHBondContact O-N 2.84Å; H409-F412 WeakPolarHBondContact CA-O 3.23Å; H409-F412 PolarHBondContact ND1-O 3.35Å; H409-P413 PolarHBondContact CE1-O 3.45Å
410R93.9Very high96.2Very high137 Ų13728.7 Ų28.752%0.51712%0.116SC..THydrogen-bonded Turntrans-805.6172.6-59172.9176.6-149.9-3.7112.8Q106 R162 Q407 L408Q106-R410 PolarHBondContact OE1-O 2.83Å; R162-R410 VanDerWaalsContact NH1-CD 3.34Å; Q407-R410 WeakPolarHBondContact O-CB 3.38Å; Q407-R410 PolarHBondContact O-N 3.42Å; L408-R410 PolarHBondContact O-N 3.12Å
411Y94.6Very high95.7Very high38 Ų3832.1 Ų32.115%0.14913%0.129CC..THydrogen-bonded Turntrans-152.4-42.1-179.9178.3-90000112A165 N386 L387 L408 H409 P413 R443A165-Y411 HydrophobicContact CB-CD1 4Å; A165-Y411 HydrophobicContact CB-CD2 4.48Å; A165-Y411 HydrophobicContact CB-CE1 3.57Å; A165-Y411 HydrophobicContact CB-CE2 4.09Å; A165-Y411 HydrophobicContact CB-CG 4.44Å; A165-Y411 PolarHBondContact O-OH 3Å; N386-Y411 WeakPolarHBondContact CA-OH 3.14Å; L387-Y411 PolarHBondContact N-OH 3.07Å; L387-Y411 VanDerWaalsContact O-CE1 3.23Å; L387-Y411 WeakPolarHBondContact O-CE1 3.42Å; L387-Y411 PolarHBondContact O-OH 2.79Å; L408-Y411 PolarHBondContact O-N 3.27Å; H409-Y411 PolarHBondContact O-N 2.84Å; Y411-P413 WeakPolarHBondContact O-CD 3.45Å; Y411-R443 HydrophobicContact CE1-CG 4.08Å; Y411-R443 WeakPolarHBondContact OH-CD 3.26Å
412F96.7Very high95.1Very high0 Ų033 Ų330%013%0.132CC..  trans-95.3101.7174.2-64-69.6000111I161 L387 L390 L408 H409 Y414 V415 A441 R443I161-F412 HydrophobicContact CG2-CE2 4.39Å; L387-F412 HydrophobicContact CB-CZ 4.4Å; L387-F412 HydrophobicContact CD2-CZ 3.89Å; L387-F412 HydrophobicContact CG-CE1 4.47Å; L387-F412 HydrophobicContact CG-CZ 3.94Å; L390-F412 HydrophobicContact CB-CE1 4.49Å; L390-F412 HydrophobicContact CB-CE2 4.13Å; L390-F412 HydrophobicContact CB-CZ 3.88Å; L390-F412 HydrophobicContact CD2-CE2 3.89Å; L390-F412 HydrophobicContact CD2-CZ 4.42Å; L408-F412 HydrophobicContact CB-CD2 4.32Å; L408-F412 HydrophobicContact CD2-CD2 4.26Å; L408-F412 HydrophobicContact CD2-CE2 4.38Å; L408-F412 PolarHBondContact O-N 3Å; H409-F412 WeakPolarHBondContact CA-O 3.23Å; H409-F412 PolarHBondContact ND1-O 3.35Å; F412-Y414 VanDerWaalsContact C-N 3.27Å; F412-Y414 PolarHBondContact O-N 3.32Å; F412-V415 HydrophobicContact CB-CG2 4.37Å; F412-A441 HydrophobicContact CB-CB 3.83Å; F412-A441 HydrophobicContact CD1-CB 4.26Å; F412-A441 HydrophobicContact CD2-CB 3.86Å; F412-A441 HydrophobicContact CE2-CB 4.48Å; F412-A441 HydrophobicContact CG-CB 3.72Å; F412-R443 HydrophobicContact CD1-CG 3.9Å; F412-R443 HydrophobicContact CE1-CG 4.06Å
413P96.5Very high94.4Very high12 Ų1231.9 Ų31.98%0.07813%0.126CC..SBendtrans-64.1-26.6178.322.1-34000114.3Y99 R100 P102 H409 Y411Y99-P413 CarbonylContact C-O 3.56Å; Y99-P413 VanDerWaalsContact CA-O 3.27Å; Y99-P413 WeakPolarHBondContact CA-O 3.42Å; Y99-P413 HydrophobicContact CD2-CB 4.27Å; Y99-P413 WeakPolarHBondContact CD2-O 3.25Å; Y99-P413 HydrophobicContact CE2-CB 3.99Å; R100-P413 PolarHBondContact N-O 2.92Å; R100-P413 WeakPolarHBondContact O-CA 3.29Å; R100-P413 WeakPolarHBondContact O-CB 3.47Å; P102-P413 HydrophobicContact CG-CB 4.2Å; P102-P413 HydrophobicContact CG-CG 4.41Å; H409-P413 PolarHBondContact CE1-O 3.45Å; Y411-P413 WeakPolarHBondContact O-CD 3.45Å
414Y97.9Very high93.4Very high37 Ų3734.7 Ų34.715%0.14514%0.137CC..EExtended strand (participates in β ladder)trans-114.2122.3-176.6-51.3-78.5000110.3Y97 Y99 F412 A441 S442 Y444 P445Y97-Y414 HydrophobicContact CE2-CD1 4.28Å; Y97-Y414 VanDerWaalsContact OH-CD1 3.31Å; Y97-Y414 WeakPolarHBondContact OH-CD1 3.3Å; Y99-Y414 AromaticContact CD2-CD1 3.49Å; Y99-Y414 HydrophobicContact CD2-CD1 3.49Å; Y99-Y414 VanDerWaalsContact CD2-CD1 3.49Å; Y99-Y414 AromaticContact CD2-CE1 3.2Å; Y99-Y414 HydrophobicContact CD2-CE1 3.2Å; Y99-Y414 HydrophobicContact CD2-CG 4.39Å; Y99-Y414 AromaticContact CD2-CZ 3.91Å; Y99-Y414 HydrophobicContact CE2-CD1 4.09Å; Y99-Y414 AromaticContact CE2-CE1 3.37Å; Y99-Y414 HydrophobicContact CE2-CE1 3.37Å; Y99-Y414 HydrophobicContact CE2-CE2 4.5Å; Y99-Y414 AromaticContact CE2-CZ 3.6Å; Y99-Y414 HydrophobicContact CG-CD1 4.4Å; Y99-Y414 HydrophobicContact CG-CE1 4.2Å; F412-Y414 VanDerWaalsContact C-N 3.27Å; F412-Y414 PolarHBondContact O-N 3.32Å; Y414-A441 CarbonylContact O-C 3.55Å; Y414-A441 WeakPolarHBondContact O-CA 3.22Å; Y414-S442 PolarHBondContact N-O 3.45Å; Y414-S442 PolarHBondContact O-N 2.92Å; Y414-Y444 WeakPolarHBondContact CD2-O 3.37Å; Y414-Y444 VanDerWaalsContact CE2-C 3.42Å; Y414-P445 HydrophobicContact CE1-CB 4.26Å; Y414-P445 HydrophobicContact CE2-CB 4.36Å; Y414-P445 HydrophobicContact CE2-CG 4.06Å; Y414-P445 VanDerWaalsContact CE2-N 3.33Å
415V98.5Very high91.7Very high0 Ų039.5 Ų39.50%016%0.158CC..EExtended strand (participates in β ladder)trans-138.4121.8-179.7-175.80000111.4T98 R405 F412 L439 L440 A441T98-V415 PolarHBondContact N-O 2.82Å; T98-V415 PolarHBondContact O-N 2.9Å; T98-V415 PolarHBondContact OG1-O 2.98Å; R405-V415 HydrophobicContact CG-CG1 4.31Å; F412-V415 HydrophobicContact CB-CG2 4.37Å; V415-L439 HydrophobicContact CG1-CD1 4.41Å; V415-L439 HydrophobicContact CG1-CD2 3.87Å; V415-L439 HydrophobicContact CG1-CG 4.07Å; V415-L440 CarbonylContact C-O 3.51Å; V415-L440 WeakPolarHBondContact CA-O 3.47Å; V415-A441 HydrophobicContact CG1-CB 4.47Å; V415-A441 HydrophobicContact CG2-CB 3.99Å
416L98.4Very high89.9Confident0 Ų041.2 Ų41.20%019%0.188CC..EExtended strand (participates in β ladder)trans-88.9124.6161.6-63169.2000108.4Y95 Y97 L439 L440 I446 A449 L469 A471Y95-L416 HydrophobicContact CD2-CD2 3.64Å; Y95-L416 HydrophobicContact CE2-CD2 3.82Å; Y95-L416 HydrophobicContact CG-CD2 4.35Å; Y97-L416 HydrophobicContact CD2-CD2 3.96Å; Y97-L416 HydrophobicContact CG-CD2 4.35Å; L416-L439 WeakPolarHBondContact O-CA 3.48Å; L416-L439 WeakPolarHBondContact O-CG 3.22Å; L416-L440 HydrophobicContact CB-CB 4.36Å; L416-L440 HydrophobicContact CD1-CD2 4.25Å; L416-L440 PolarHBondContact N-O 3.13Å; L416-L440 PolarHBondContact O-N 3.46Å; L416-I446 HydrophobicContact CD1-CD1 3.89Å; L416-I446 HydrophobicContact CD1-CG2 4.43Å; L416-I446 HydrophobicContact CD2-CD1 4.49Å; L416-I446 HydrophobicContact CG-CD1 3.72Å; L416-A449 HydrophobicContact CD1-CB 3.61Å; L416-A449 HydrophobicContact CD2-CB 4.15Å; L416-L469 HydrophobicContact CB-CD2 4.25Å; L416-L469 HydrophobicContact CD1-CD1 4.31Å; L416-L469 HydrophobicContact CD1-CD2 4.12Å; L416-L469 HydrophobicContact CD1-CG 4.5Å; L416-A471 HydrophobicContact CD1-CB 4.21Å
417S97.4Very high87.3Confident0 Ų040.4 Ų40.40%021%0.205CC..EExtended strand (participates in β ladder)trans-143.8170.3-175.656.10000110.4L96 R405 V419L96-S417 WeakPolarHBondContact CA-O 3.4Å; L96-S417 WeakPolarHBondContact CB-O 3.42Å; L96-S417 PolarHBondContact N-O 3.26Å; L96-S417 PolarHBondContact O-N 2.91Å; L96-S417 PolarHBondContact O-OG 3.43Å; R405-S417 WeakPolarHBondContact CD-OG 3.38Å; R405-S417 PolarHBondContact NH1-OG 3.1Å; S417-V419 VanDerWaalsContact C-N 3.26Å; S417-V419 PolarHBondContact O-N 3.1Å
418D95.1Very high85.2Confident8 Ų841.9 Ų41.94%0.04322%0.217CC..SBendtrans52.647.8-179-16732000111.7R92 L96 N435R92-D418 IonicContact CZ-OD2 3.81Å; R92-D418 IonicContact NE-OD2 3.53Å; R92-D418 IonicContact NH2-OD2 2.73Å; R92-D418 PolarHBondContact NH2-OD2 3.28Å; L96-D418 HydrophobicContact CB-CB 4.31Å; D418-N435 PolarHBondContact OD1-ND2 3.48Å; D418-N435 VanDerWaalsContact OD1-ND2 3.11Å
419V96.1Very high83.3Confident0 Ų047 Ų470%025%0.253CS..  trans-84.9138.5-173.6179.50000109.1S417 N435 S436 L438 Y451 L469S417-V419 VanDerWaalsContact C-N 3.26Å; S417-V419 PolarHBondContact O-N 3.1Å; V419-N435 WeakPolarHBondContact O-CB 3.36Å; V419-S436 WeakPolarHBondContact CB-OG 3.3Å; V419-S436 WeakPolarHBondContact CG1-OG 3.34Å; V419-S436 WeakPolarHBondContact O-CB 3.44Å; V419-S436 PolarHBondContact O-N 3.4Å; V419-S436 PolarHBondContact O-OG 3.03Å; V419-L438 HydrophobicContact CB-CB 4.16Å; V419-L438 WeakPolarHBondContact CB-O 3.28Å; V419-L438 HydrophobicContact CG1-CB 4.23Å; V419-L438 VanDerWaalsContact CG2-O 3.29Å; V419-L438 WeakPolarHBondContact CG2-O 3.43Å; V419-Y451 HydrophobicContact CG1-CD2 3.38Å; V419-Y451 HydrophobicContact CG1-CE2 4.05Å; V419-Y451 HydrophobicContact CG1-CG 3.68Å; V419-L469 HydrophobicContact CG1-CB 4.28Å; V419-L469 HydrophobicContact CG1-CD1 4.01Å; V419-L469 HydrophobicContact CG1-CD2 4.44Å; V419-L469 HydrophobicContact CG1-CG 4.48Å; V419-L469 HydrophobicContact CG2-CD1 4.42Å; V419-L469 HydrophobicContact CG2-CD2 4Å
420G91.4Very high82.3Confident0 Ų052.4 Ų52.40%027%0.273CS..SBendtrans102.1156.2-174.100000112.5P94P94-G420 PolarHBondContact O-N 2.74Å
421R85.4Confident81.9Confident73 Ų7346.6 Ų46.628%0.27525%0.252SS..  trans-110.5139.9174.7-62.8-171.5-171.6174.11.2110R92R92-R421 PolarHBondContact O-NE 3.31Å
422Y84.1Confident81.7Confident20 Ų2046.2 Ų46.28%0.07825%0.251CS..  trans-78.6165.4170-54.5-85.1000110.8W85 Q89 K432 F433 N435W85-Y422 HydrophobicContact CH2-CD1 4.3Å; W85-Y422 HydrophobicContact CH2-CG 4.14Å; W85-Y422 HydrophobicContact CZ2-CD1 4.1Å; W85-Y422 HydrophobicContact CZ2-CD2 4.2Å; W85-Y422 AromaticContact CZ2-CG 3.74Å; W85-Y422 HydrophobicContact CZ2-CG 3.74Å; Q89-Y422 WeakPolarHBondContact CB-O 3Å; Y422-K432 CarbonylContact C-O 3.59Å; Y422-K432 WeakPolarHBondContact CA-O 3.49Å; Y422-F433 WeakPolarHBondContact CD1-O 3.49Å; Y422-N435 HydrophobicContact CE1-CB 3.88Å; Y422-N435 HydrophobicContact CE2-CB 4.24Å; Y422-N435 PolarHBondContact OH-ND2 2.85Å
423G79.8Confident81.3Confident3 Ų351.6 Ų51.63%0.03127%0.274CS..BIsolated β-bridgetrans80.4-151.1172.700000115.5F431 K432G423-F431 VanDerWaalsContact CA-CE2 3.48Å; G423-K432 PolarHBondContact N-O 3.14Å; G423-K432 PolarHBondContact O-N 3.4Å
424W76.9Confident81.1Confident157 Ų15753 Ų5360%0.59528%0.281SS*.  trans-94.6134.4177.4-66.3-83.3000110.9F431W424-F431 AromaticContact CD2-CD2 3.66Å; W424-F431 HydrophobicContact CD2-CD2 3.66Å; W424-F431 HydrophobicContact CD2-CE2 4.35Å; W424-F431 AromaticContact CE2-CD2 3.71Å; W424-F431 AromaticContact CE3-CD2 3.51Å; W424-F431 HydrophobicContact CE3-CD2 3.51Å; W424-F431 AromaticContact CE3-CE2 3.74Å; W424-F431 HydrophobicContact CE3-CE2 3.74Å; W424-F431 AromaticContact CH2-CD2 3.48Å; W424-F431 HydrophobicContact CH2-CD2 3.48Å; W424-F431 VanDerWaalsContact CH2-CD2 3.48Å; W424-F431 AromaticContact CH2-CE2 3.91Å; W424-F431 HydrophobicContact CH2-CE2 3.91Å; W424-F431 HydrophobicContact CZ2-CB 4.24Å; W424-F431 AromaticContact CZ2-CD2 3.64Å; W424-F431 HydrophobicContact CZ2-CD2 3.64Å; W424-F431 HydrophobicContact CZ2-CE2 4.5Å; W424-F431 HydrophobicContact CZ2-CG 4.41Å; W424-F431 AromaticContact CZ3-CD2 3.42Å; W424-F431 HydrophobicContact CZ3-CD2 3.42Å; W424-F431 VanDerWaalsContact CZ3-CD2 3.42Å; W424-F431 AromaticContact CZ3-CE2 3.5Å; W424-F431 HydrophobicContact CZ3-CE2 3.5Å
425K61.6Low80.8Confident100 Ų10051.4 Ų51.444%0.43528%0.275SS..  trans-130.3124.7170.6-170.6-170.3176.3-163.10109.2C428 E452K425-C428 WeakPolarHBondContact O-CB 3.48Å; K425-E452 IonicContact NZ-OE2 3.95Å
426G59Low80.7Confident78 Ų7851.4 Ų51.480%0.80428%0.275SS*.THydrogen-bonded Turntrans62.4-145.7178.300000113.6C428G426-C428 VanDerWaalsContact C-N 3.3Å; G426-C428 PolarHBondContact O-N 2.87Å
427C41.3Very low80.6Confident136 Ų13651.4 Ų51.492%0.91928%0.275SS*.THydrogen-bonded Turntrans-859.117943.30000114.4S429C427-S429 PolarHBondContact O-N 3.32Å
428C51.9Low80.7Confident59 Ų5951.5 Ų51.540%0.39928%0.275SS..  trans-65.8121.4174.2-640000110.7K425 G426 R430K425-C428 WeakPolarHBondContact O-CB 3.48Å; G426-C428 VanDerWaalsContact C-N 3.3Å; G426-C428 PolarHBondContact O-N 2.87Å; C428-R430 VanDerWaalsContact C-N 3.26Å; C428-R430 PolarHBondContact O-N 3.05Å
429S57.8Low80.9Confident109 Ų10951.2 Ų51.276%0.76227%0.274SS*.  trans-76.3-2-171.156.70000115.6C427C427-S429 PolarHBondContact O-N 3.32Å
430R74.5Confident81Confident133 Ų13351.2 Ų51.250%0.50227%0.274SS..SBendtrans-123.1140.5-173-66.6-179.6-179.8131.33.1112.2C428 G457C428-R430 VanDerWaalsContact C-N 3.26Å; C428-R430 PolarHBondContact O-N 3.05Å; R430-G457 PolarHBondContact NH1-O 2.75Å
431F84.9Confident81.3Confident16 Ų1651.2 Ų51.27%0.0727%0.274CS..  trans-75.6133.5176.6-168.3-86.5000111F82 W85 G423 W424 F433F82-F431 HydrophobicContact CE2-CE1 4.37Å; F82-F431 HydrophobicContact CE2-CE2 4.44Å; F82-F431 AromaticContact CE2-CZ 3.84Å; F82-F431 HydrophobicContact CE2-CZ 3.84Å; F82-F431 AromaticContact CZ-CE2 4Å; F82-F431 HydrophobicContact CZ-CE2 4Å; F82-F431 AromaticContact CZ-CZ 3.86Å; F82-F431 HydrophobicContact CZ-CZ 3.86Å; W85-F431 HydrophobicContact CH2-CE1 4.22Å; W85-F431 HydrophobicContact CH2-CZ 4.18Å; W85-F431 AromaticContact CZ3-CE1 3.94Å; W85-F431 HydrophobicContact CZ3-CE1 3.94Å; W85-F431 AromaticContact CZ3-CZ 3.61Å; W85-F431 HydrophobicContact CZ3-CZ 3.61Å; G423-F431 VanDerWaalsContact CA-CE2 3.48Å; W424-F431 AromaticContact CD2-CD2 3.66Å; W424-F431 HydrophobicContact CD2-CD2 3.66Å; W424-F431 HydrophobicContact CD2-CE2 4.35Å; W424-F431 AromaticContact CE2-CD2 3.71Å; W424-F431 AromaticContact CE3-CD2 3.51Å; W424-F431 HydrophobicContact CE3-CD2 3.51Å; W424-F431 AromaticContact CE3-CE2 3.74Å; W424-F431 HydrophobicContact CE3-CE2 3.74Å; W424-F431 AromaticContact CH2-CD2 3.48Å; W424-F431 HydrophobicContact CH2-CD2 3.48Å; W424-F431 VanDerWaalsContact CH2-CD2 3.48Å; W424-F431 AromaticContact CH2-CE2 3.91Å; W424-F431 HydrophobicContact CH2-CE2 3.91Å; W424-F431 HydrophobicContact CZ2-CB 4.24Å; W424-F431 AromaticContact CZ2-CD2 3.64Å; W424-F431 HydrophobicContact CZ2-CD2 3.64Å; W424-F431 HydrophobicContact CZ2-CE2 4.5Å; W424-F431 HydrophobicContact CZ2-CG 4.41Å; W424-F431 AromaticContact CZ3-CD2 3.42Å; W424-F431 HydrophobicContact CZ3-CD2 3.42Å; W424-F431 VanDerWaalsContact CZ3-CD2 3.42Å; W424-F431 AromaticContact CZ3-CE2 3.5Å; W424-F431 HydrophobicContact CZ3-CE2 3.5Å; F431-F433 HydrophobicContact CB-CE2 4.09Å; F431-F433 HydrophobicContact CB-CZ 4.4Å; F431-F433 AromaticContact CD1-CD1 3.69Å; F431-F433 HydrophobicContact CD1-CD1 3.69Å; F431-F433 AromaticContact CD1-CD2 3.74Å; F431-F433 HydrophobicContact CD1-CD2 3.74Å; F431-F433 AromaticContact CD1-CE1 3.61Å; F431-F433 HydrophobicContact CD1-CE1 3.61Å; F431-F433 AromaticContact CD1-CE2 3.66Å; F431-F433 HydrophobicContact CD1-CE2 3.66Å; F431-F433 AromaticContact CD1-CG 3.76Å; F431-F433 HydrophobicContact CD1-CG 3.76Å; F431-F433 AromaticContact CD1-CZ 3.6Å; F431-F433 HydrophobicContact CD1-CZ 3.6Å; F431-F433 AromaticContact CE1-CD1 3.7Å; F431-F433 HydrophobicContact CE1-CD1 3.7Å; F431-F433 AromaticContact CE1-CE1 3.74Å; F431-F433 HydrophobicContact CE1-CE1 3.74Å; F431-F433 HydrophobicContact CE1-CG 4.12Å; F431-F433 HydrophobicContact CE1-CZ 4.2Å; F431-F433 HydrophobicContact CG-CE2 4.24Å; F431-F433 HydrophobicContact CG-CZ 4.2Å
432K90.7Very high81.9Confident30 Ų3047.7 Ų47.713%0.1326%0.261CS..BIsolated β-bridgetrans-90.1109.2172.4-58.8-54-166.31700110.7Y422 G423 A462 L463 A464 A465Y422-K432 CarbonylContact C-O 3.59Å; Y422-K432 WeakPolarHBondContact CA-O 3.49Å; G423-K432 PolarHBondContact N-O 3.14Å; G423-K432 PolarHBondContact O-N 3.4Å; K432-A462 WeakPolarHBondContact CD-O 3.41Å; K432-A462 PolarHBondContact NZ-O 3.35Å; K432-L463 CarbonylContact C-O 3.34Å; K432-L463 WeakPolarHBondContact CA-O 3.45Å; K432-A464 WeakPolarHBondContact CD-O 3.47Å; K432-A464 WeakPolarHBondContact CE-O 3.33Å; K432-A464 PolarHBondContact NZ-O 3.32Å; K432-A465 HydrophobicContact CB-CB 4.44Å; K432-A465 HydrophobicContact CG-CB 4.3Å
433F89.1Confident82.5Confident113 Ų11348.4 Ų48.450%0.49626%0.263SS..  trans-86.7-32.7176.7-70.5-82000112.4Y422 F431 L463Y422-F433 WeakPolarHBondContact CD1-O 3.49Å; F431-F433 HydrophobicContact CB-CE2 4.09Å; F431-F433 HydrophobicContact CB-CZ 4.4Å; F431-F433 AromaticContact CD1-CD1 3.69Å; F431-F433 HydrophobicContact CD1-CD1 3.69Å; F431-F433 AromaticContact CD1-CD2 3.74Å; F431-F433 HydrophobicContact CD1-CD2 3.74Å; F431-F433 AromaticContact CD1-CE1 3.61Å; F431-F433 HydrophobicContact CD1-CE1 3.61Å; F431-F433 AromaticContact CD1-CE2 3.66Å; F431-F433 HydrophobicContact CD1-CE2 3.66Å; F431-F433 AromaticContact CD1-CG 3.76Å; F431-F433 HydrophobicContact CD1-CG 3.76Å; F431-F433 AromaticContact CD1-CZ 3.6Å; F431-F433 HydrophobicContact CD1-CZ 3.6Å; F431-F433 AromaticContact CE1-CD1 3.7Å; F431-F433 HydrophobicContact CE1-CD1 3.7Å; F431-F433 AromaticContact CE1-CE1 3.74Å; F431-F433 HydrophobicContact CE1-CE1 3.74Å; F431-F433 HydrophobicContact CE1-CG 4.12Å; F431-F433 HydrophobicContact CE1-CZ 4.2Å; F431-F433 HydrophobicContact CG-CE2 4.24Å; F431-F433 HydrophobicContact CG-CZ 4.2Å; F433-L463 HydrophobicContact CD2-CB 4.26Å; F433-L463 HydrophobicContact CD2-CD2 4.04Å; F433-L463 HydrophobicContact CE2-CD2 4.23Å; F433-L463 PolarHBondContact N-O 3.13Å
434L91Very high83.3Confident42 Ų4248.8 Ų48.822%0.2226%0.264CS..BIsolated β-bridgetrans-105.6150.1173.2-57.5177.7000109.5F396 L463 A464 A465F396-L434 HydrophobicContact CD1-CB 3.94Å; F396-L434 HydrophobicContact CD1-CD1 4.34Å; F396-L434 HydrophobicContact CE1-CB 4.27Å; F396-L434 HydrophobicContact CG-CD1 4.32Å; L434-L463 PolarHBondContact N-O 3.05Å; L434-L463 VanDerWaalsContact N-O 3.16Å; L434-A464 HydrophobicContact CB-CB 4.13Å; L434-A465 PolarHBondContact O-N 3.29Å; L434-A465 VanDerWaalsContact O-N 3.11Å
435N93Very high84.2Confident2 Ų242.4 Ų42.41%0.01124%0.243CC..  trans-72.8-160.4170.268.811.1000109.5F396 D418 V419 Y422 G437 A465F396-N435 WeakPolarHBondContact CE1-O 3.42Å; D418-N435 PolarHBondContact OD1-ND2 3.48Å; D418-N435 VanDerWaalsContact OD1-ND2 3.11Å; V419-N435 WeakPolarHBondContact O-CB 3.36Å; Y422-N435 HydrophobicContact CE1-CB 3.88Å; Y422-N435 HydrophobicContact CE2-CB 4.24Å; Y422-N435 PolarHBondContact OH-ND2 2.85Å; N435-G437 VanDerWaalsContact C-N 3.32Å; N435-G437 PolarHBondContact OD1-N 2.93Å; N435-A465 PolarHBondContact O-N 3.45Å
436S95.6Very high85.9Confident0 Ų038 Ų380%022%0.223CC..  trans-78.3-15.9-179.569.60000114.2V419 L438 A465V419-S436 WeakPolarHBondContact CB-OG 3.3Å; V419-S436 WeakPolarHBondContact CG1-OG 3.34Å; V419-S436 WeakPolarHBondContact O-CB 3.44Å; V419-S436 PolarHBondContact O-N 3.4Å; V419-S436 PolarHBondContact O-OG 3.03Å; S436-L438 PolarHBondContact O-N 3.48Å; S436-L438 WeakPolarHBondContact OG-CB 3.44Å; S436-L438 WeakPolarHBondContact OG-CG 3.49Å; S436-L438 PolarHBondContact OG-N 3.08Å; S436-L438 VanDerWaalsContact OG-N 3.12Å; S436-A465 WeakPolarHBondContact CA-O 3.49Å; S436-A465 WeakPolarHBondContact CB-O 3.25Å
437G96.7Very high87.6Confident0 Ų036.4 Ų36.40%020%0.197CC..  trans68.15.4-168.400000114.2Q393 E394 V395 N435Q393-G437 CarbonylContact C-O 3.59Å; E394-G437 PolarHBondContact N-O 3.28Å; E394-G437 VanDerWaalsContact N-O 3.09Å; V395-G437 WeakPolarHBondContact CB-O 3.16Å; V395-G437 PolarHBondContact N-O 3.13Å; N435-G437 VanDerWaalsContact C-N 3.32Å; N435-G437 PolarHBondContact OD1-N 2.93Å
438L98.6Very high90.2Very high3 Ų330.9 Ų30.92%0.01616%0.158CC..  trans-84.4140.3-179.3-54.5-179.8000112L392 Q393 V419 S436 L469 H492L392-L438 WeakPolarHBondContact O-CA 3.41Å; Q393-L438 HydrophobicContact CG-CD2 4.18Å; V419-L438 HydrophobicContact CB-CB 4.16Å; V419-L438 WeakPolarHBondContact CB-O 3.28Å; V419-L438 HydrophobicContact CG1-CB 4.23Å; V419-L438 VanDerWaalsContact CG2-O 3.29Å; V419-L438 WeakPolarHBondContact CG2-O 3.43Å; S436-L438 PolarHBondContact O-N 3.48Å; S436-L438 WeakPolarHBondContact OG-CB 3.44Å; S436-L438 WeakPolarHBondContact OG-CG 3.49Å; S436-L438 PolarHBondContact OG-N 3.08Å; S436-L438 VanDerWaalsContact OG-N 3.12Å; L438-L469 HydrophobicContact CD1-CB 3.96Å; L438-H492 HydrophobicContact CD2-CB 3.81Å
439L98.7Very high92.4Very high1 Ų128.2 Ų28.21%0.00514%0.14CC..EExtended strand (participates in β ladder)trans-138.9133.6168.1-177.2160.3000108.7A391 L392 V395 L404 L408 V415 L416 A441A391-L439 WeakPolarHBondContact CA-O 3.32Å; L392-L439 HydrophobicContact CB-CB 4.32Å; L392-L439 HydrophobicContact CD1-CD2 4.2Å; L392-L439 PolarHBondContact N-O 3.11Å; L392-L439 PolarHBondContact O-N 3.21Å; V395-L439 HydrophobicContact CB-CB 4.42Å; V395-L439 HydrophobicContact CG1-CD1 4.18Å; V395-L439 HydrophobicContact CG2-CB 4.07Å; L404-L439 HydrophobicContact CD2-CD1 4.39Å; L408-L439 HydrophobicContact CD1-CD1 4.4Å; L408-L439 HydrophobicContact CD1-CD2 3.83Å; V415-L439 HydrophobicContact CG1-CD1 4.41Å; V415-L439 HydrophobicContact CG1-CD2 3.87Å; V415-L439 HydrophobicContact CG1-CG 4.07Å; L416-L439 WeakPolarHBondContact O-CA 3.48Å; L416-L439 WeakPolarHBondContact O-CG 3.22Å; L439-A441 HydrophobicContact CD2-CB 4.15Å
440L98.8Very high94.3Very high0 Ų025 Ų250%011%0.111CC..EExtended strand (participates in β ladder)trans-120.3122.7173.5-176.671.2000109.6L390 A391 V415 L416 L469 A471 L488L390-L440 WeakPolarHBondContact O-CA 3.32Å; A391-L440 HydrophobicContact CB-CD1 4.31Å; V415-L440 CarbonylContact C-O 3.51Å; V415-L440 WeakPolarHBondContact CA-O 3.47Å; L416-L440 HydrophobicContact CB-CB 4.36Å; L416-L440 HydrophobicContact CD1-CD2 4.25Å; L416-L440 PolarHBondContact N-O 3.13Å; L416-L440 PolarHBondContact O-N 3.46Å; L440-L469 HydrophobicContact CB-CD2 3.79Å; L440-A471 HydrophobicContact CD2-CB 3.54Å; L440-L488 HydrophobicContact CD1-CD1 4.5Å; L440-L488 HydrophobicContact CD2-CB 4.33Å; L440-L488 HydrophobicContact CD2-CD1 4.17Å
441A98.6Very high95.4Very high0 Ų019.2 Ų19.20%09%0.089CC..EExtended strand (participates in β ladder)trans-115.3142.3175.600000110.6F389 L390 F412 Y414 V415 L439F389-A441 WeakPolarHBondContact CA-O 3.45Å; L390-A441 HydrophobicContact CB-CB 4.36Å; L390-A441 PolarHBondContact N-O 2.88Å; L390-A441 PolarHBondContact O-N 3.43Å; F412-A441 HydrophobicContact CB-CB 3.83Å; F412-A441 HydrophobicContact CD1-CB 4.26Å; F412-A441 HydrophobicContact CD2-CB 3.86Å; F412-A441 HydrophobicContact CE2-CB 4.48Å; F412-A441 HydrophobicContact CG-CB 3.72Å; Y414-A441 CarbonylContact O-C 3.55Å; Y414-A441 WeakPolarHBondContact O-CA 3.22Å; V415-A441 HydrophobicContact CG1-CB 4.47Å; V415-A441 HydrophobicContact CG2-CB 3.99Å; L439-A441 HydrophobicContact CD2-CB 4.15Å
442S98.3Very high95.9Very high0 Ų020.7 Ų20.70%010%0.097CC..EExtended strand (participates in β ladder)trans-143.4147.1-176.4-173.20000113.2D388 F389 Y414 Y444D388-S442 CarbonylContact O-C 3.55Å; D388-S442 WeakPolarHBondContact O-CA 3.23Å; F389-S442 WeakPolarHBondContact CD1-OG 3.27Å; F389-S442 WeakPolarHBondContact CE1-OG 3.47Å; Y414-S442 PolarHBondContact N-O 3.45Å; Y414-S442 PolarHBondContact O-N 2.92Å; S442-Y444 VanDerWaalsContact C-N 3.34Å; S442-Y444 PolarHBondContact OG-N 3.46Å; S442-Y444 PolarHBondContact OG-O 3.25Å
443R96.1Very high96.1Very high35 Ų3520.8 Ų20.813%0.13210%0.101CC..SBendtrans-78.5-18.6165.8-59.7-156.3-49.4147.86.3113.3G113 A115 L387 D388 Y411 F412G113-R443 PolarHBondContact O-NH1 3.5Å; A115-R443 HydrophobicContact CB-CB 4.17Å; L387-R443 VanDerWaalsContact O-CD 3.28Å; L387-R443 WeakPolarHBondContact O-CD 3.12Å; L387-R443 PolarHBondContact O-NE 2.86Å; D388-R443 PolarHBondContact O-N 2.88Å; D388-R443 IonicContact OD1-CZ 3.29Å; D388-R443 IonicContact OD1-NE 3.24Å; D388-R443 PolarHBondContact OD1-NE 2.9Å; D388-R443 IonicContact OD1-NH2 3.46Å; D388-R443 PolarHBondContact OD1-NH2 2.95Å; Y411-R443 HydrophobicContact CE1-CG 4.08Å; Y411-R443 WeakPolarHBondContact OH-CD 3.26Å; F412-R443 HydrophobicContact CD1-CG 3.9Å; F412-R443 HydrophobicContact CE1-CG 4.06Å
444Y95.9Very high96.4Very high10 Ų1015.6 Ų15.64%0.0398%0.078CC..SBendtrans-105.5145.9-174.5-69.5-79.3000111.8A115 R125 F127 D388 F389 Y414 S442 I446 V475A115-Y444 HydrophobicContact CB-CD1 4.26Å; A115-Y444 HydrophobicContact CB-CE1 3.8Å; A115-Y444 HydrophobicContact CB-CE2 4.42Å; R125-Y444 PolarHBondContact NH2-OH 2.65Å; R125-Y444 VanDerWaalsContact NH2-OH 3.09Å; F127-Y444 AromaticContact CD1-CE2 3.91Å; F127-Y444 HydrophobicContact CD1-CE2 3.91Å; F127-Y444 AromaticContact CE1-CE2 3.83Å; F127-Y444 HydrophobicContact CE1-CE2 3.83Å; F127-Y444 AromaticContact CE1-CZ 3.76Å; D388-Y444 HydrophobicContact CB-CD2 4.3Å; D388-Y444 HydrophobicContact CB-CE2 3.95Å; D388-Y444 WeakPolarHBondContact OD1-CE2 3.38Å; F389-Y444 AromaticContact CE1-CD2 3.9Å; F389-Y444 HydrophobicContact CE1-CD2 3.9Å; F389-Y444 HydrophobicContact CE1-CG 4.47Å; F389-Y444 HydrophobicContact CE2-CD2 4.18Å; F389-Y444 HydrophobicContact CE2-CE2 4.49Å; F389-Y444 AromaticContact CZ-CD2 3.44Å; F389-Y444 HydrophobicContact CZ-CD2 3.44Å; F389-Y444 VanDerWaalsContact CZ-CD2 3.44Å; F389-Y444 HydrophobicContact CZ-CE2 4.14Å; F389-Y444 HydrophobicContact CZ-CG 4.19Å; Y414-Y444 WeakPolarHBondContact CD2-O 3.37Å; Y414-Y444 VanDerWaalsContact CE2-C 3.42Å; S442-Y444 VanDerWaalsContact C-N 3.34Å; S442-Y444 PolarHBondContact OG-N 3.46Å; S442-Y444 PolarHBondContact OG-O 3.25Å; Y444-I446 PolarHBondContact O-N 3.11Å; Y444-V475 HydrophobicContact CD1-CB 4.26Å; Y444-V475 HydrophobicContact CD1-CG1 4.07Å; Y444-V475 HydrophobicContact CD2-CG1 4.18Å; Y444-V475 HydrophobicContact CE1-CB 4.37Å; Y444-V475 HydrophobicContact CE1-CG1 4.45Å; Y444-V475 HydrophobicContact CG-CG1 3.92Å
445P96.1Very high96.4Very high24 Ų2417.1 Ų17.116%0.1569%0.091CC..  trans-55.2127.2177.8-21.728.5000112T117 Y414 V473 H474T117-P445 HydrophobicContact CG2-CG 3.88Å; Y414-P445 HydrophobicContact CE1-CB 4.26Å; Y414-P445 HydrophobicContact CE2-CB 4.36Å; Y414-P445 HydrophobicContact CE2-CG 4.06Å; Y414-P445 VanDerWaalsContact CE2-N 3.33Å; P445-V473 CarbonylContact O-C 3.49Å; P445-V473 WeakPolarHBondContact O-CA 3.43Å; P445-H474 HydrophobicContact CB-CB 4.34Å; P445-H474 WeakPolarHBondContact CD-O 3.4Å; P445-H474 PolarHBondContact O-N 3.29Å
446I97.1Very high96.4Very high6 Ų618.1 Ų18.13%0.03110%0.096CC..EExtended strand (participates in β ladder)trans-79.6131.5168.3-55.7175.1000107.1L3 Y97 L416 Y444 A471 V473L3-I446 HydrophobicContact CD1-CB 4.42Å; L3-I446 HydrophobicContact CD1-CG2 4.32Å; L3-I446 VanDerWaalsContact CD1-O 3.27Å; L3-I446 WeakPolarHBondContact CD1-O 3.39Å; L3-I446 HydrophobicContact CD2-CG2 4.1Å; Y97-I446 HydrophobicContact CD2-CD1 4.44Å; Y97-I446 HydrophobicContact CE2-CB 4.18Å; Y97-I446 HydrophobicContact CE2-CD1 4.32Å; L416-I446 HydrophobicContact CD1-CD1 3.89Å; L416-I446 HydrophobicContact CD1-CG2 4.43Å; L416-I446 HydrophobicContact CD2-CD1 4.49Å; L416-I446 HydrophobicContact CG-CD1 3.72Å; Y444-I446 PolarHBondContact O-N 3.11Å; I446-A471 HydrophobicContact CG2-CB 4.45Å; I446-V473 HydrophobicContact CG1-CG1 4.05Å
447L95.3Very high96Very high46 Ų4618.7 Ų18.724%0.24110%0.101CC..EExtended strand (participates in β ladder)trans-96.8-50.1178.4-61.1177.1000110.8K472 H474 V485L447-K472 HydrophobicContact CD1-CG 4.35Å; L447-K472 PolarHBondContact N-O 3.38Å; L447-H474 HydrophobicContact CD1-CB 4.03Å; L447-H474 HydrophobicContact CD2-CB 3.96Å; L447-H474 HydrophobicContact CG-CB 4.02Å; L447-V485 HydrophobicContact CD1-CG1 3.9Å
448D96.8Very high95.7Very high19 Ų1924 Ų2410%0.10212%0.121CC..EExtended strand (participates in β ladder)trans-136.8149.5-177.1-70.4-73.5000110.3M1 A471 K472 F517M1-D448 VanDerWaalsContact CA-OD1 3.23Å; M1-D448 WeakPolarHBondContact CA-OD1 3.48Å; M1-D448 WeakPolarHBondContact CB-OD1 3.43Å; M1-D448 WeakPolarHBondContact CG-OD1 3.26Å; M1-D448 PolarHBondContact N-OD1 3.16Å; D448-A471 CarbonylContact O-C 3.58Å; D448-A471 WeakPolarHBondContact O-CA 3.43Å; D448-K472 HydrophobicContact CB-CB 4.1Å; D448-K472 PolarHBondContact N-O 2.98Å; D448-K472 PolarHBondContact O-N 2.9Å; D448-F517 HydrophobicContact CB-CE2 4.12Å; D448-F517 HydrophobicContact CB-CZ 3.92Å
449A97.6Very high95.3Very high4 Ų426.4 Ų26.43%0.03315%0.147CC..EExtended strand (participates in β ladder)trans-148.5141.6169.800000111.5L3 Y95 L416 F470L3-A449 HydrophobicContact CD2-CB 3.96Å; Y95-A449 HydrophobicContact CE1-CB 3.98Å; Y95-A449 VanDerWaalsContact CE1-O 3.29Å; Y95-A449 WeakPolarHBondContact CE1-O 3.37Å; Y95-A449 HydrophobicContact CE2-CB 4.29Å; Y95-A449 PolarHBondContact OH-O 2.86Å; L416-A449 HydrophobicContact CD1-CB 3.61Å; L416-A449 HydrophobicContact CD2-CB 4.15Å; A449-F470 CarbonylContact C-O 3.58Å; A449-F470 WeakPolarHBondContact CA-O 3.11Å
450R97Very high94.7Very high41 Ų4134.3 Ų34.316%0.15518%0.184CC..EExtended strand (participates in β ladder)trans-134.7139.4176.9-175.7177.9124.3-179.72108.5E452 F470 E516 F517R450-E452 IonicContact CZ-OE1 3.98Å; R450-E452 IonicContact NE-OE1 3.65Å; R450-E452 PolarHBondContact NE-OE1 3.04Å; R450-E452 IonicContact NH2-OE1 2.96Å; R450-F470 PolarHBondContact N-O 3.43Å; R450-F470 PolarHBondContact O-N 3.39Å; R450-E516 IonicContact CZ-OE2 2.72Å; R450-E516 IonicContact NH1-OE2 3.81Å; R450-E516 PolarHBondContact NH1-OE2 3.26Å; R450-E516 IonicContact NH2-OE2 3.61Å; R450-E516 PolarHBondContact NH2-OE2 3.26Å; R450-F517 HydrophobicContact CB-CD2 3.52Å; R450-F517 HydrophobicContact CB-CE2 3.79Å; R450-F517 HydrophobicContact CB-CG 4.5Å; R450-F517 HydrophobicContact CG-CD2 4.5Å
451Y97.2Very high94.1Very high11 Ų1135.6 Ų35.64%0.04319%0.191CC..EExtended strand (participates in β ladder)trans-125.3135.2173157.9-87.9000109.7P94 V419 C453 A465 A468P94-Y451 HydrophobicContact CB-CD1 4.18Å; V419-Y451 HydrophobicContact CG1-CD2 3.38Å; V419-Y451 HydrophobicContact CG1-CE2 4.05Å; V419-Y451 HydrophobicContact CG1-CG 3.68Å; Y451-C453 HydrophobicContact CE1-CB 4.15Å; Y451-C453 WeakPolarHBondContact OH-CA 3.4Å; Y451-C453 VanDerWaalsContact OH-CB 3.26Å; Y451-C453 WeakPolarHBondContact OH-CB 3.31Å; Y451-A465 WeakPolarHBondContact OH-CB 3.23Å; Y451-A465 PolarHBondContact OH-O 2.73Å; Y451-A468 WeakPolarHBondContact CA-O 3.38Å; Y451-A468 WeakPolarHBondContact CD2-O 3.41Å
452E95.9Very high93.6Very high47 Ų4735.7 Ų35.722%0.2219%0.191CC..EExtended strand (participates in β ladder)trans-124.7141172.4-62.9-56.2164.100111.5K425 R450 G467 A468 W513K425-E452 IonicContact NZ-OE2 3.95Å; R450-E452 IonicContact CZ-OE1 3.98Å; R450-E452 IonicContact NE-OE1 3.65Å; R450-E452 PolarHBondContact NE-OE1 3.04Å; R450-E452 IonicContact NH2-OE1 2.96Å; E452-G467 CarbonylContact O-C 3.55Å; E452-G467 WeakPolarHBondContact O-CA 3.38Å; E452-A468 PolarHBondContact N-O 2.88Å; E452-A468 PolarHBondContact O-N 3.04Å; E452-W513 HydrophobicContact CB-CD2 3.77Å; E452-W513 HydrophobicContact CB-CE3 3.48Å; E452-W513 VanDerWaalsContact CB-CE3 3.48Å; E452-W513 HydrophobicContact CB-CH2 3.87Å; E452-W513 HydrophobicContact CB-CZ2 4.16Å; E452-W513 HydrophobicContact CB-CZ3 3.53Å; E452-W513 HydrophobicContact CG-CD2 3.97Å; E452-W513 HydrophobicContact CG-CE3 4.16Å; E452-W513 HydrophobicContact CG-CG 4.23Å
453C95.4Very high93.3Very high33 Ų3339.4 Ų39.422%0.22321%0.211CC..EExtended strand (participates in β ladder)trans-94.9134.4178.1-176.10000109.5Y451 K466Y451-C453 HydrophobicContact CE1-CB 4.15Å; Y451-C453 WeakPolarHBondContact OH-CA 3.4Å; Y451-C453 VanDerWaalsContact OH-CB 3.26Å; Y451-C453 WeakPolarHBondContact OH-CB 3.31Å; C453-K466 PolarHBondContact SG-O 2.93Å
454Y95.1Very high93.1Very high4 Ų438 Ų382%0.01621%0.206CC..  trans-66.9134.6173.4-65.9-56.2000111K466 G467 T491 L493 Q506 L509 W513Y454-K466 PolarHBondContact N-O 3.28Å; Y454-G467 VanDerWaalsContact CE2-CA 3.49Å; Y454-T491 PolarHBondContact OH-OG1 3.08Å; Y454-T491 VanDerWaalsContact OH-OG1 3.1Å; Y454-L493 HydrophobicContact CD2-CD2 4.46Å; Y454-L493 HydrophobicContact CE2-CD2 3.49Å; Y454-L493 VanDerWaalsContact CE2-CD2 3.49Å; Y454-L493 WeakPolarHBondContact OH-CD2 3.34Å; Y454-Q506 HydrophobicContact CD1-CB 3.76Å; Y454-Q506 HydrophobicContact CD1-CG 3.57Å; Y454-Q506 HydrophobicContact CD2-CB 4.25Å; Y454-Q506 HydrophobicContact CD2-CG 3.92Å; Y454-Q506 HydrophobicContact CE1-CB 3.66Å; Y454-Q506 HydrophobicContact CE1-CG 4.03Å; Y454-Q506 WeakPolarHBondContact CE1-O 3.21Å; Y454-Q506 HydrophobicContact CE2-CB 4.2Å; Y454-Q506 HydrophobicContact CE2-CG 4.38Å; Y454-Q506 HydrophobicContact CG-CB 4.06Å; Y454-Q506 HydrophobicContact CG-CG 3.51Å; Y454-Q506 PolarHBondContact OH-O 2.91Å; Y454-L509 HydrophobicContact CD1-CB 4.4Å; Y454-L509 HydrophobicContact CD1-CD1 4.25Å; Y454-L509 HydrophobicContact CE1-CB 4.18Å; Y454-W513 AromaticContact CD1-CH2 3.8Å; Y454-W513 HydrophobicContact CD1-CH2 3.8Å; Y454-W513 AromaticContact CD1-CZ3 3.53Å; Y454-W513 HydrophobicContact CD1-CZ3 3.53Å; Y454-W513 HydrophobicContact CE1-CE3 4.25Å; Y454-W513 HydrophobicContact CE1-CH2 4.21Å; Y454-W513 AromaticContact CE1-CZ3 3.51Å; Y454-W513 HydrophobicContact CE1-CZ3 3.51Å
455P91.8Very high93Very high74 Ų7437.5 Ų37.548%0.48121%0.205SC..SBendtrans-82.3-20.1-17332.6-36000113.6L509P455-L509 HydrophobicContact CG-CD1 4.01Å
456N91.5Very high92.9Very high23 Ų2336.9 Ų36.912%0.12320%0.2CC..  trans-106.35-158.666-12.7000115.3V502 E505 Q506N456-V502 HydrophobicContact CB-CG1 4.36Å; N456-V502 WeakPolarHBondContact ND2-CG1 3.49Å; N456-V502 PolarHBondContact ND2-O 3.18Å; N456-E505 PolarHBondContact ND2-OE2 2.91Å; N456-Q506 VanDerWaalsContact OD1-CG 3.32Å; N456-Q506 WeakPolarHBondContact OD1-CG 3.49Å; N456-Q506 PolarHBondContact OD1-NE2 2.95Å
457G87.9Confident92.9Very high11 Ų1136.6 Ų36.611%0.11320%0.198CC..  trans-55.4141.3-179.400000114.3R430 A462R430-G457 PolarHBondContact NH1-O 2.75Å; G457-A462 VanDerWaalsContact O-CB 3.31Å; G457-A462 WeakPolarHBondContact O-CB 3.28Å
458R89.8Confident93.1Very high112 Ų11234.4 Ų34.442%0.42319%0.187SC..  trans-119.1169.3-174.9-58.6-179.1177.8176.50.6111.8E460 D461 A462 H494 I496 D499 V502R458-E460 PolarHBondContact O-N 3.26Å; R458-D461 WeakPolarHBondContact O-CB 3.26Å; R458-D461 PolarHBondContact O-N 3.43Å; R458-A462 PolarHBondContact O-N 3.03Å; R458-H494 PolarHBondContact N-CE1 3.36Å; R458-H494 PolarHBondContact N-ND1 3.1Å; R458-H494 PolarHBondContact O-CE1 3.05Å; R458-I496 HydrophobicContact CB-CD1 4.36Å; R458-D499 WeakPolarHBondContact CD-OD2 3.29Å; R458-D499 IonicContact CZ-OD1 3.39Å; R458-D499 IonicContact NE-OD1 2.62Å; R458-D499 IonicContact NH1-OD1 2.76Å; R458-D499 PolarHBondContact NH1-OD1 3.12Å; R458-V502 HydrophobicContact CG-CG2 4.36Å
459G89.6Confident93.2Very high53 Ų5333.5 Ų33.555%0.54618%0.182SC..THydrogen-bonded Turntrans52.2-133.8178.400000113.4A462G459-A462 VanDerWaalsContact O-CB 3.24Å; G459-A462 WeakPolarHBondContact O-CB 3.35Å; G459-A462 PolarHBondContact O-N 3.11Å
460E86.2Confident93.2Very high168 Ų16833.4 Ų33.479%0.78518%0.18SC*.THydrogen-bonded Turntrans-70.4-36.5179-62.2178.8-178.200112.1R458 A462 L463R458-E460 PolarHBondContact O-N 3.26Å; E460-A462 PolarHBondContact O-N 2.76Å; E460-A462 VanDerWaalsContact O-N 3.1Å; E460-L463 VanDerWaalsContact O-CB 3.26Å; E460-L463 WeakPolarHBondContact O-CB 3.44Å; E460-L463 WeakPolarHBondContact O-CG 3.37Å; E460-L463 PolarHBondContact O-N 3.48Å
461D87.5Confident93.3Very high27 Ų2731.4 Ų31.414%0.14417%0.173CC..G310 helixtrans-57.7-24.7173-96.112.8000113.2R458 L463 A464 K466 H494 A495R458-D461 WeakPolarHBondContact O-CB 3.26Å; R458-D461 PolarHBondContact O-N 3.43Å; D461-L463 PolarHBondContact O-N 2.89Å; D461-A464 PolarHBondContact O-N 3.02Å; D461-K466 VanDerWaalsContact CG-CE 3.41Å; D461-K466 WeakPolarHBondContact OD1-CE 3.42Å; D461-K466 IonicContact OD1-NZ 3.56Å; D461-K466 PolarHBondContact OD1-NZ 3.24Å; D461-K466 WeakPolarHBondContact OD2-CD 3.25Å; D461-K466 VanDerWaalsContact OD2-CE 3.26Å; D461-K466 WeakPolarHBondContact OD2-CE 3.26Å; D461-K466 IonicContact OD2-NZ 3.95Å; D461-K466 PolarHBondContact OD2-NZ 3.04Å; D461-H494 WeakPolarHBondContact OD2-CA 3.37Å; D461-H494 IonicContact OD2-ND1 2.62Å; D461-A495 PolarHBondContact OD2-N 2.75Å
462A88.6Confident93.3Very high2 Ų231 Ų312%0.01717%0.171CC..G310 helixtrans-63.2-21.417300000113.3K432 G457 R458 G459 E460K432-A462 WeakPolarHBondContact CD-O 3.41Å; K432-A462 PolarHBondContact NZ-O 3.35Å; G457-A462 VanDerWaalsContact O-CB 3.31Å; G457-A462 WeakPolarHBondContact O-CB 3.28Å; R458-A462 PolarHBondContact O-N 3.03Å; G459-A462 VanDerWaalsContact O-CB 3.24Å; G459-A462 WeakPolarHBondContact O-CB 3.35Å; G459-A462 PolarHBondContact O-N 3.11Å; E460-A462 PolarHBondContact O-N 2.76Å; E460-A462 VanDerWaalsContact O-N 3.1Å
463L90.3Very high93.3Very high77 Ų7728.7 Ų28.740%0.40316%0.161SC..G310 helixtrans-87.7-16178.2-51.3-179.2000113.1K432 F433 L434 E460 D461K432-L463 CarbonylContact C-O 3.34Å; K432-L463 WeakPolarHBondContact CA-O 3.45Å; F433-L463 HydrophobicContact CD2-CB 4.26Å; F433-L463 HydrophobicContact CD2-CD2 4.04Å; F433-L463 HydrophobicContact CE2-CD2 4.23Å; F433-L463 PolarHBondContact N-O 3.13Å; L434-L463 PolarHBondContact N-O 3.05Å; L434-L463 VanDerWaalsContact N-O 3.16Å; E460-L463 VanDerWaalsContact O-CB 3.26Å; E460-L463 WeakPolarHBondContact O-CB 3.44Å; E460-L463 WeakPolarHBondContact O-CG 3.37Å; E460-L463 PolarHBondContact O-N 3.48Å; D461-L463 PolarHBondContact O-N 2.89Å
464A92.1Very high93.3Very high5 Ų529 Ų294%0.04116%0.159CC..BIsolated β-bridgetrans-95.6148.2174.100000111.3F396 K432 L434 D461 K466F396-A464 HydrophobicContact CE1-CB 4.28Å; F396-A464 HydrophobicContact CZ-CB 4.49Å; K432-A464 WeakPolarHBondContact CD-O 3.47Å; K432-A464 WeakPolarHBondContact CE-O 3.33Å; K432-A464 PolarHBondContact NZ-O 3.32Å; L434-A464 HydrophobicContact CB-CB 4.13Å; D461-A464 PolarHBondContact O-N 3.02Å; A464-K466 HydrophobicContact CB-CG 4.21Å; A464-K466 PolarHBondContact O-N 2.71Å
465A94Very high93.2Very high0 Ų028.8 Ų28.80%016%0.158CC..  trans-84.150.5175.700000111.4K432 L434 N435 S436 Y451K432-A465 HydrophobicContact CB-CB 4.44Å; K432-A465 HydrophobicContact CG-CB 4.3Å; L434-A465 PolarHBondContact O-N 3.29Å; L434-A465 VanDerWaalsContact O-N 3.11Å; N435-A465 PolarHBondContact O-N 3.45Å; S436-A465 WeakPolarHBondContact CA-O 3.49Å; S436-A465 WeakPolarHBondContact CB-O 3.25Å; Y451-A465 WeakPolarHBondContact OH-CB 3.23Å; Y451-A465 PolarHBondContact OH-O 2.73Å
466K95Very high93.2Very high12 Ų1225.2 Ų25.25%0.05214%0.135CC..  trans-55.9142.2175.8-71.7-160.6177.2-175.80110.8C453 Y454 D461 A464 H492 L493C453-K466 PolarHBondContact SG-O 2.93Å; Y454-K466 PolarHBondContact N-O 3.28Å; D461-K466 VanDerWaalsContact CG-CE 3.41Å; D461-K466 WeakPolarHBondContact OD1-CE 3.42Å; D461-K466 IonicContact OD1-NZ 3.56Å; D461-K466 PolarHBondContact OD1-NZ 3.24Å; D461-K466 WeakPolarHBondContact OD2-CD 3.25Å; D461-K466 VanDerWaalsContact OD2-CE 3.26Å; D461-K466 WeakPolarHBondContact OD2-CE 3.26Å; D461-K466 IonicContact OD2-NZ 3.95Å; D461-K466 PolarHBondContact OD2-NZ 3.04Å; A464-K466 HydrophobicContact CB-CG 4.21Å; A464-K466 PolarHBondContact O-N 2.71Å; K466-H492 VanDerWaalsContact CE-CE1 3.41Å; K466-H492 WeakPolarHBondContact CE-CE1 3.36Å; K466-H492 WeakPolarHBondContact CE-NE2 3.16Å; K466-H492 PolarHBondContact NZ-CE1 3.18Å; K466-H492 PolarHBondContact NZ-NE2 2.91Å; K466-L493 VanDerWaalsContact CD-O 3.28Å; K466-L493 WeakPolarHBondContact CD-O 3.48Å; K466-L493 PolarHBondContact NZ-O 3.48Å; K466-L493 VanDerWaalsContact NZ-O 3.11Å
467G96.6Very high93Very high0 Ų025.9 Ų25.90%014%0.14CC..EExtended strand (participates in β ladder)trans174.4-172.5-161.500000113.1E452 Y454 T491 H492E452-G467 CarbonylContact O-C 3.55Å; E452-G467 WeakPolarHBondContact O-CA 3.38Å; Y454-G467 VanDerWaalsContact CE2-CA 3.49Å; G467-T491 PolarHBondContact O-OG1 2.8Å; G467-T491 VanDerWaalsContact O-OG1 3.09Å; G467-H492 PolarHBondContact O-N 2.81Å
468A98.5Very high92.9Very high0 Ų026.1 Ų26.10%014%0.139CC..EExtended strand (participates in β ladder)trans-122.7135.6179.300000111.2Y451 E452 F470 T489 C490 L510Y451-A468 WeakPolarHBondContact CA-O 3.38Å; Y451-A468 WeakPolarHBondContact CD2-O 3.41Å; E452-A468 PolarHBondContact N-O 2.88Å; E452-A468 PolarHBondContact O-N 3.04Å; A468-F470 HydrophobicContact CB-CE2 3.72Å; A468-F470 HydrophobicContact CB-CZ 3.68Å; A468-T489 HydrophobicContact CB-CG2 4.39Å; A468-C490 CarbonylContact C-O 3.53Å; A468-C490 WeakPolarHBondContact CA-O 3.44Å; A468-L510 HydrophobicContact CB-CD1 3.62Å
469L98.7Very high92.5Very high0 Ų026.4 Ų26.40%015%0.145CC..EExtended strand (participates in β ladder)trans-109.3113.5172.8175.672.2000109.2Y95 L416 V419 L438 L440 T489 C490Y95-L469 HydrophobicContact CD1-CD1 4.48Å; L416-L469 HydrophobicContact CB-CD2 4.25Å; L416-L469 HydrophobicContact CD1-CD1 4.31Å; L416-L469 HydrophobicContact CD1-CD2 4.12Å; L416-L469 HydrophobicContact CD1-CG 4.5Å; V419-L469 HydrophobicContact CG1-CB 4.28Å; V419-L469 HydrophobicContact CG1-CD1 4.01Å; V419-L469 HydrophobicContact CG1-CD2 4.44Å; V419-L469 HydrophobicContact CG1-CG 4.48Å; V419-L469 HydrophobicContact CG2-CD1 4.42Å; V419-L469 HydrophobicContact CG2-CD2 4Å; L438-L469 HydrophobicContact CD1-CB 3.96Å; L440-L469 HydrophobicContact CB-CD2 3.79Å; L469-T489 CarbonylContact O-C 3.47Å; L469-T489 WeakPolarHBondContact O-CA 3.45Å; L469-C490 HydrophobicContact CB-CB 4.35Å; L469-C490 PolarHBondContact N-O 2.73Å; L469-C490 PolarHBondContact O-N 2.81Å
470F98.6Very high92.2Very high1 Ų130.7 Ų30.70%0.00415%0.151CC..EExtended strand (participates in β ladder)trans-96.1138.4174.8-51.9-88.1000109.6A449 R450 A468 L488 T489 L510 W513 G514 F517A449-F470 CarbonylContact C-O 3.58Å; A449-F470 WeakPolarHBondContact CA-O 3.11Å; R450-F470 PolarHBondContact N-O 3.43Å; R450-F470 PolarHBondContact O-N 3.39Å; A468-F470 HydrophobicContact CB-CE2 3.72Å; A468-F470 HydrophobicContact CB-CZ 3.68Å; F470-L488 CarbonylContact C-O 3.54Å; F470-L488 WeakPolarHBondContact CA-O 3.42Å; F470-T489 HydrophobicContact CD1-CG2 3.6Å; F470-T489 WeakPolarHBondContact CD1-OG1 3.35Å; F470-T489 HydrophobicContact CE1-CG2 3.42Å; F470-T489 VanDerWaalsContact CE1-CG2 3.42Å; F470-T489 HydrophobicContact CG-CG2 4.45Å; F470-T489 HydrophobicContact CZ-CG2 4.15Å; F470-L510 HydrophobicContact CE1-CD1 4.36Å; F470-L510 HydrophobicContact CZ-CD1 4.26Å; F470-W513 HydrophobicContact CE1-CB 4.46Å; F470-W513 HydrophobicContact CE2-CB 3.69Å; F470-W513 HydrophobicContact CZ-CB 3.52Å; F470-G514 VanDerWaalsContact CE1-CA 3.42Å; F470-F517 HydrophobicContact CB-CB 4.14Å; F470-F517 HydrophobicContact CB-CD1 3.52Å; F470-F517 HydrophobicContact CB-CD2 4.06Å; F470-F517 HydrophobicContact CB-CE1 3.86Å; F470-F517 HydrophobicContact CB-CE2 4.37Å; F470-F517 HydrophobicContact CB-CG 3.62Å; F470-F517 HydrophobicContact CB-CZ 4.28Å; F470-F517 HydrophobicContact CG-CB 4.23Å; F470-F517 HydrophobicContact CG-CD1 4.38Å; F470-F517 HydrophobicContact CG-CG 4.26Å
471A98.4Very high92.1Very high0 Ų031 Ų310%015%0.153CC..EExtended strand (participates in β ladder)trans-140.6144.1175.500000111.7L416 L440 I446 D448 L488L416-A471 HydrophobicContact CD1-CB 4.21Å; L440-A471 HydrophobicContact CD2-CB 3.54Å; I446-A471 HydrophobicContact CG2-CB 4.45Å; D448-A471 CarbonylContact O-C 3.58Å; D448-A471 WeakPolarHBondContact O-CA 3.43Å; A471-L488 HydrophobicContact CB-CB 4.43Å; A471-L488 PolarHBondContact N-O 3.24Å; A471-L488 PolarHBondContact O-N 3.48Å
472K97.9Very high92.1Very high1 Ų131.2 Ų31.20%0.00415%0.153CC..EExtended strand (participates in β ladder)trans-111.2127172.5-174.9176.6178.2164.40108.3L447 D448 V485 G486 Y487 F517 S521 D533L447-K472 HydrophobicContact CD1-CG 4.35Å; L447-K472 PolarHBondContact N-O 3.38Å; D448-K472 HydrophobicContact CB-CB 4.1Å; D448-K472 PolarHBondContact N-O 2.98Å; D448-K472 PolarHBondContact O-N 2.9Å; K472-V485 HydrophobicContact CG-CB 4.39Å; K472-G486 WeakPolarHBondContact CA-O 3.46Å; K472-Y487 HydrophobicContact CB-CD1 4.16Å; K472-Y487 HydrophobicContact CB-CE1 3.89Å; K472-Y487 HydrophobicContact CD-CE1 3.74Å; K472-Y487 WeakPolarHBondContact CE-OH 3.45Å; K472-Y487 HydrophobicContact CG-CD1 4.24Å; K472-Y487 HydrophobicContact CG-CE1 3.68Å; K472-Y487 PolarHBondContact NZ-OH 3.17Å; K472-F517 HydrophobicContact CB-CE1 4.13Å; K472-F517 HydrophobicContact CB-CZ 4.1Å; K472-S521 PolarHBondContact NZ-O 3.39Å; K472-D533 WeakPolarHBondContact CE-OD2 3.12Å; K472-D533 IonicContact NZ-OD2 2.82Å; K472-D533 PolarHBondContact NZ-OD2 3.3Å
473V96.6Very high92.2Very high0 Ų035.5 Ų35.50%017%0.169CC..EExtended strand (participates in β ladder)trans-119.9143.6-175.1-70.60000112F389 P445 I446 V475 V485 G486 L488 F537F389-V473 HydrophobicContact CE1-CB 4.18Å; F389-V473 HydrophobicContact CE1-CG1 4.07Å; F389-V473 HydrophobicContact CE1-CG2 3.77Å; F389-V473 HydrophobicContact CZ-CG2 3.95Å; P445-V473 CarbonylContact O-C 3.49Å; P445-V473 WeakPolarHBondContact O-CA 3.43Å; I446-V473 HydrophobicContact CG1-CG1 4.05Å; V473-V475 HydrophobicContact CG2-CG1 4.16Å; V473-V485 CarbonylContact O-C 3.59Å; V473-V485 WeakPolarHBondContact O-CA 3.25Å; V473-V485 WeakPolarHBondContact O-CB 3.17Å; V473-G486 VanDerWaalsContact CG2-O 3.3Å; V473-G486 WeakPolarHBondContact CG2-O 3.48Å; V473-G486 PolarHBondContact N-O 3.34Å; V473-G486 PolarHBondContact O-N 2.77Å; V473-L488 HydrophobicContact CG1-CD1 3.91Å; V473-L488 HydrophobicContact CG2-CD1 4.12Å; V473-F537 HydrophobicContact CG2-CE2 4.26Å; V473-F537 HydrophobicContact CG2-CZ 4.01Å
474H94.6Very high92.3Very high38 Ų3831.9 Ų31.918%0.17615%0.15CC..EExtended strand (participates in β ladder)trans-92.2111.7175.4-179.6-164.3000110.2T117 P445 L447 G476 T477 R483 V484T117-H474 VanDerWaalsContact CB-CE1 3.48Å; T117-H474 WeakPolarHBondContact CB-CE1 3.45Å; T117-H474 WeakPolarHBondContact CG2-ND1 3.43Å; P445-H474 HydrophobicContact CB-CB 4.34Å; P445-H474 WeakPolarHBondContact CD-O 3.4Å; P445-H474 PolarHBondContact O-N 3.29Å; L447-H474 HydrophobicContact CD1-CB 4.03Å; L447-H474 HydrophobicContact CD2-CB 3.96Å; L447-H474 HydrophobicContact CG-CB 4.02Å; H474-G476 PolarHBondContact CD2-O 3.28Å; H474-G476 PolarHBondContact NE2-O 3Å; H474-T477 PolarHBondContact NE2-N 3.05Å; H474-T477 PolarHBondContact NE2-OG1 2.87Å; H474-R483 WeakPolarHBondContact CD2-CG 3.32Å; H474-V484 PolarHBondContact CD2-O 2.99Å
475V93Very high92.4Very high0 Ų031.6 Ų31.60%015%0.148CC..EExtended strand (participates in β ladder)trans-104-19.7-173.9-69.80000114W120 R125 F127 F389 Y444 V473 V484 A536 F537W120-V475 HydrophobicContact CE3-CG2 4.28Å; W120-V475 HydrophobicContact CH2-CG2 4.18Å; W120-V475 HydrophobicContact CZ3-CB 3.97Å; W120-V475 HydrophobicContact CZ3-CG2 3.48Å; W120-V475 VanDerWaalsContact CZ3-CG2 3.48Å; R125-V475 PolarHBondContact NH1-O 3.03Å; R125-V475 PolarHBondContact NH2-O 2.84Å; F127-V475 HydrophobicContact CD1-CG1 4.39Å; F127-V475 HydrophobicContact CE1-CB 3.82Å; F127-V475 HydrophobicContact CE1-CG1 3.77Å; F127-V475 HydrophobicContact CZ-CB 4Å; F127-V475 HydrophobicContact CZ-CG1 4.35Å; F127-V475 HydrophobicContact CZ-CG2 4.36Å; F389-V475 HydrophobicContact CZ-CG1 4.08Å; Y444-V475 HydrophobicContact CD1-CB 4.26Å; Y444-V475 HydrophobicContact CD1-CG1 4.07Å; Y444-V475 HydrophobicContact CD2-CG1 4.18Å; Y444-V475 HydrophobicContact CE1-CB 4.37Å; Y444-V475 HydrophobicContact CE1-CG1 4.45Å; Y444-V475 HydrophobicContact CG-CG1 3.92Å; V473-V475 HydrophobicContact CG2-CG1 4.16Å; V475-V484 HydrophobicContact CG2-CB 4.25Å; V475-V484 HydrophobicContact CG2-CG1 3.88Å; V475-V484 VanDerWaalsContact CG2-O 3.28Å; V475-V484 WeakPolarHBondContact CG2-O 3.45Å; V475-V484 PolarHBondContact N-O 3.21Å; V475-A536 HydrophobicContact CG2-CB 4.15Å; V475-F537 HydrophobicContact CG1-CE1 3.97Å; V475-F537 HydrophobicContact CG1-CZ 4Å
476G90.9Very high92.5Very high0 Ų031.6 Ų31.60%015%0.148CC..EExtended strand (participates in β ladder)trans177.1-168.6170.300000112.7H474 V484H474-G476 PolarHBondContact CD2-O 3.28Å; H474-G476 PolarHBondContact NE2-O 3Å; G476-V484 PolarHBondContact N-O 2.93Å; G476-V484 WeakPolarHBondContact O-CB 3.35Å; G476-V484 PolarHBondContact O-N 3.1Å
477T88.8Confident92.7Very high36 Ų3631.4 Ų31.422%0.22115%0.146CC..EExtended strand (participates in β ladder)trans-134.6126.2179.7-56.10000109.8G118 E119 W120 H474 Q482G118-T477 PolarHBondContact O-N 3.11Å; E119-T477 CarbonylContact C-O 3.5Å; W120-T477 WeakPolarHBondContact CB-O 3.22Å; W120-T477 PolarHBondContact N-O 2.85Å; H474-T477 PolarHBondContact NE2-N 3.05Å; H474-T477 PolarHBondContact NE2-OG1 2.87Å; T477-Q482 CarbonylContact C-O 3.48Å; T477-Q482 WeakPolarHBondContact CA-O 3.43Å
478S84.9Confident92.7Very high16 Ų1631.5 Ų31.511%0.11215%0.147CC..  trans-64.8165.3-176.886.50000112.6Q480 E481 Q482S478-Q480 PolarHBondContact O-N 3.08Å; S478-Q480 VanDerWaalsContact O-N 3.07Å; S478-Q480 PolarHBondContact OG-N 3.32Å; S478-Q480 VanDerWaalsContact OG-N 3.1Å; S478-E481 PolarHBondContact O-N 3.2Å; S478-Q482 PolarHBondContact N-O 2.97Å; S478-Q482 WeakPolarHBondContact OG-CB 3.21Å; S478-Q482 PolarHBondContact OG-N 2.98Å
479H81.9Confident92.8Very high118 Ų11831.7 Ų31.755%0.54615%0.148SC..THydrogen-bonded Turntrans-59.1-15.6171.7-58.5-68.6000113.8E119E119-H479 VanDerWaalsContact CD-ND1 3.33Å; E119-H479 IonicContact OE1-CE1 3.59Å; E119-H479 PolarHBondContact OE1-CE1 2.94Å; E119-H479 IonicContact OE1-ND1 2.8Å; E119-H479 PolarHBondContact OE1-ND1 2.67Å; E119-H479 IonicContact OE2-CE1 2.68Å
480Q83.3Confident92.7Very high144 Ų14431.7 Ų31.767%0.67315%0.148SC*.THydrogen-bonded Turntrans-98.518.9174.7-58.2-175.711.900112.3S478 Q482S478-Q480 PolarHBondContact O-N 3.08Å; S478-Q480 VanDerWaalsContact O-N 3.07Å; S478-Q480 PolarHBondContact OG-N 3.32Å; S478-Q480 VanDerWaalsContact OG-N 3.1Å; Q480-Q482 HydrophobicContact CB-CG 4.37Å; Q480-Q482 PolarHBondContact O-N 3.21Å; Q480-Q482 VanDerWaalsContact O-N 3.08Å
481E83.7Confident92.7Very high174 Ų17431.7 Ų31.781%0.81315%0.148SC*.SBendtrans59.813-175.9-56.7-169.7157.400115.1S478S478-E481 PolarHBondContact O-N 3.2Å
482Q87.4Confident92.7Very high32 Ų3231.7 Ų31.715%0.1515%0.148CC..PPolyproline II helixtrans-73.9138.9174.4-60.3179.9-8400110.8T477 S478 Q480 L531 E532 L534T477-Q482 CarbonylContact C-O 3.48Å; T477-Q482 WeakPolarHBondContact CA-O 3.43Å; S478-Q482 PolarHBondContact N-O 2.97Å; S478-Q482 WeakPolarHBondContact OG-CB 3.21Å; S478-Q482 PolarHBondContact OG-N 2.98Å; Q480-Q482 HydrophobicContact CB-CG 4.37Å; Q480-Q482 PolarHBondContact O-N 3.21Å; Q480-Q482 VanDerWaalsContact O-N 3.08Å; Q482-L531 HydrophobicContact CG-CB 3.78Å; Q482-L531 HydrophobicContact CG-CD1 3.55Å; Q482-L531 HydrophobicContact CG-CG 4.29Å; Q482-E532 PolarHBondContact NE2-O 3.34Å; Q482-L534 HydrophobicContact CB-CD1 4.16Å; Q482-L534 HydrophobicContact CB-CG 4.04Å
483R90.6Very high92.7Very high92 Ų9231.6 Ų31.635%0.34715%0.148SC..EExtended strand (participates in β ladder)trans-70.1135.5174.5-167.6-171.9-61.9132.1-6.4109.8H474 V485 D533 L534H474-R483 WeakPolarHBondContact CD2-CG 3.32Å; R483-V485 HydrophobicContact CG-CG1 3.93Å; R483-D533 WeakPolarHBondContact CB-OD1 3.23Å; R483-D533 WeakPolarHBondContact CD-OD1 3.44Å; R483-D533 IonicContact CZ-OD1 3.19Å; R483-D533 IonicContact NE-OD1 3.65Å; R483-D533 IonicContact NH1-OD1 3.86Å; R483-D533 PolarHBondContact NH1-OD1 3.26Å; R483-D533 IonicContact NH1-OD2 3.55Å; R483-D533 CarbonylContact O-C 3.57Å; R483-D533 WeakPolarHBondContact O-CA 3.24Å; R483-L534 PolarHBondContact O-N 3.32Å
484V92.3Very high92.7Very high0 Ų031.7 Ų31.70%015%0.148CC..EExtended strand (participates in β ladder)trans-103.8125.4171.5-169.80000109.2W120 H474 V475 G476 L534 A536 W657W120-V484 HydrophobicContact CB-CG2 3.87Å; W120-V484 HydrophobicContact CD2-CB 4Å; W120-V484 HydrophobicContact CD2-CG1 3.78Å; W120-V484 HydrophobicContact CD2-CG2 3.81Å; W120-V484 HydrophobicContact CE3-CB 3.73Å; W120-V484 HydrophobicContact CE3-CG1 3.57Å; W120-V484 HydrophobicContact CE3-CG2 4.03Å; W120-V484 HydrophobicContact CG-CB 4.41Å; W120-V484 HydrophobicContact CG-CG2 3.71Å; W120-V484 HydrophobicContact CH2-CG1 3.85Å; W120-V484 HydrophobicContact CZ2-CG1 4.03Å; W120-V484 HydrophobicContact CZ3-CB 4.19Å; W120-V484 HydrophobicContact CZ3-CG1 3.62Å; H474-V484 PolarHBondContact CD2-O 2.99Å; V475-V484 HydrophobicContact CG2-CB 4.25Å; V475-V484 HydrophobicContact CG2-CG1 3.88Å; V475-V484 VanDerWaalsContact CG2-O 3.28Å; V475-V484 WeakPolarHBondContact CG2-O 3.45Å; V475-V484 PolarHBondContact N-O 3.21Å; G476-V484 PolarHBondContact N-O 2.93Å; G476-V484 WeakPolarHBondContact O-CB 3.35Å; G476-V484 PolarHBondContact O-N 3.1Å; V484-L534 CarbonylContact C-O 3.6Å; V484-L534 WeakPolarHBondContact CA-O 3.34Å; V484-L534 HydrophobicContact CG1-CB 4.45Å; V484-L534 WeakPolarHBondContact CG1-O 3.49Å; V484-L534 HydrophobicContact CG2-CB 4.29Å; V484-L534 HydrophobicContact CG2-CD1 4.32Å; V484-A536 HydrophobicContact CG1-CB 3.8Å; V484-W657 HydrophobicContact CB-CH2 4.4Å; V484-W657 HydrophobicContact CG1-CH2 3.52Å; V484-W657 HydrophobicContact CG1-CZ3 3.62Å; V484-W657 HydrophobicContact CG2-CH2 3.97Å
485V94.8Very high92.6Very high0 Ų031.4 Ų31.40%015%0.153CC..EExtended strand (participates in β ladder)trans-124161.5-172.8-58.30000112.1L447 K472 V473 R483 Y487 D533 L534 V535 A536L447-V485 HydrophobicContact CD1-CG1 3.9Å; K472-V485 HydrophobicContact CG-CB 4.39Å; V473-V485 CarbonylContact O-C 3.59Å; V473-V485 WeakPolarHBondContact O-CA 3.25Å; V473-V485 WeakPolarHBondContact O-CB 3.17Å; R483-V485 HydrophobicContact CG-CG1 3.93Å; V485-Y487 HydrophobicContact CG2-CE2 4.45Å; V485-D533 HydrophobicContact CB-CB 4.47Å; V485-D533 HydrophobicContact CG1-CB 3.88Å; V485-D533 HydrophobicContact CG2-CB 3.74Å; V485-L534 PolarHBondContact N-O 2.91Å; V485-V535 HydrophobicContact CG2-CG2 4.2Å; V485-A536 PolarHBondContact O-N 3.13Å
486G96.1Very high92.2Very high0 Ų034.6 Ų34.60%017%0.169CC..EExtended strand (participates in β ladder)trans-132.9153.4167.900000111.3K472 V473 F537K472-G486 WeakPolarHBondContact CA-O 3.46Å; V473-G486 VanDerWaalsContact CG2-O 3.3Å; V473-G486 WeakPolarHBondContact CG2-O 3.48Å; V473-G486 PolarHBondContact N-O 3.34Å; V473-G486 PolarHBondContact O-N 2.77Å; G486-F537 WeakPolarHBondContact CA-O 3.4Å
487Y98.1Very high91.6Very high7 Ų740 Ų403%0.02719%0.194CC..EExtended strand (participates in β ladder)trans-107.3138175.6-69.6-74.7000110.7K472 V485 F517 R518 S522 V535 F537 V539K472-Y487 HydrophobicContact CB-CD1 4.16Å; K472-Y487 HydrophobicContact CB-CE1 3.89Å; K472-Y487 HydrophobicContact CD-CE1 3.74Å; K472-Y487 WeakPolarHBondContact CE-OH 3.45Å; K472-Y487 HydrophobicContact CG-CD1 4.24Å; K472-Y487 HydrophobicContact CG-CE1 3.68Å; K472-Y487 PolarHBondContact NZ-OH 3.17Å; V485-Y487 HydrophobicContact CG2-CE2 4.45Å; Y487-F517 HydrophobicContact CD1-CD1 4.22Å; Y487-F517 AromaticContact CD1-CE1 3.94Å; Y487-F517 HydrophobicContact CD1-CE1 3.94Å; Y487-F517 HydrophobicContact CE1-CD1 4.38Å; Y487-F517 HydrophobicContact CE1-CE1 4.1Å; Y487-R518 HydrophobicContact CD1-CG 4.06Å; Y487-R518 HydrophobicContact CD2-CG 4.19Å; Y487-R518 HydrophobicContact CE1-CG 3.99Å; Y487-R518 HydrophobicContact CE2-CG 4.12Å; Y487-R518 HydrophobicContact CG-CG 4.16Å; Y487-S522 PolarHBondContact OH-OG 2.7Å; Y487-V535 HydrophobicContact CD2-CG1 3.95Å; Y487-V535 HydrophobicContact CD2-CG2 4.45Å; Y487-V535 HydrophobicContact CE2-CG1 4.21Å; Y487-V535 HydrophobicContact CE2-CG2 3.87Å; Y487-F537 PolarHBondContact N-O 3.23Å; Y487-V539 PolarHBondContact O-N 3.12Å
488L98.6Very high91.2Very high2 Ų241 Ų411%0.0121%0.211CC..EExtended strand (participates in β ladder)trans-131.5131.4-179-68.4166000109F129 F389 L440 F470 A471 V473 F537 V539 L541F129-L488 HydrophobicContact CD1-CD2 3.73Å; F129-L488 HydrophobicContact CE1-CD2 3.67Å; F389-L488 HydrophobicContact CB-CD1 4.34Å; F389-L488 HydrophobicContact CB-CD2 4.3Å; F389-L488 HydrophobicContact CD1-CD1 3.39Å; F389-L488 HydrophobicContact CD1-CD2 4.47Å; F389-L488 HydrophobicContact CE1-CD1 3.82Å; F389-L488 HydrophobicContact CG-CD1 3.94Å; F389-L488 HydrophobicContact CG-CD2 4.2Å; L440-L488 HydrophobicContact CD1-CD1 4.5Å; L440-L488 HydrophobicContact CD2-CB 4.33Å; L440-L488 HydrophobicContact CD2-CD1 4.17Å; F470-L488 CarbonylContact C-O 3.54Å; F470-L488 WeakPolarHBondContact CA-O 3.42Å; A471-L488 HydrophobicContact CB-CB 4.43Å; A471-L488 PolarHBondContact N-O 3.24Å; A471-L488 PolarHBondContact O-N 3.48Å; V473-L488 HydrophobicContact CG1-CD1 3.91Å; V473-L488 HydrophobicContact CG2-CD1 4.12Å; L488-F537 HydrophobicContact CD2-CE2 4.2Å; L488-F537 HydrophobicContact CG-CE2 4.35Å; L488-V539 CarbonylContact C-O 3.59Å; L488-V539 WeakPolarHBondContact CA-O 3.36Å; L488-V539 HydrophobicContact CD2-CB 4.4Å; L488-L541 HydrophobicContact CD2-CD2 4.29Å
489T98.7Very high91.4Very high5 Ų541.4 Ų41.43%0.03121%0.212CC..EExtended strand (participates in β ladder)trans-124.3112171.8-52.90000109.8A468 L469 F470 L510 V539 I540 L541A468-T489 HydrophobicContact CB-CG2 4.39Å; L469-T489 CarbonylContact O-C 3.47Å; L469-T489 WeakPolarHBondContact O-CA 3.45Å; F470-T489 HydrophobicContact CD1-CG2 3.6Å; F470-T489 WeakPolarHBondContact CD1-OG1 3.35Å; F470-T489 HydrophobicContact CE1-CG2 3.42Å; F470-T489 VanDerWaalsContact CE1-CG2 3.42Å; F470-T489 HydrophobicContact CG-CG2 4.45Å; F470-T489 HydrophobicContact CZ-CG2 4.15Å; T489-L510 HydrophobicContact CG2-CD1 3.56Å; T489-V539 PolarHBondContact N-O 3.49Å; T489-I540 WeakPolarHBondContact O-CA 3.44Å; T489-L541 PolarHBondContact O-N 3.45Å
490C98.3Very high92Very high0 Ų036.3 Ų36.30%019%0.19CC..EExtended strand (participates in β ladder)trans-96126.6172.1175.70000109.2A391 A468 L469 L541A391-C490 HydrophobicContact CB-CB 4.02Å; A468-C490 CarbonylContact C-O 3.53Å; A468-C490 WeakPolarHBondContact CA-O 3.44Å; L469-C490 HydrophobicContact CB-CB 4.35Å; L469-C490 PolarHBondContact N-O 2.73Å; L469-C490 PolarHBondContact O-N 2.81Å; C490-L541 VanDerWaalsContact CA-O 3.3Å; C490-L541 WeakPolarHBondContact CA-O 3.38Å
491T98.8Very high92.5Very high0 Ų032.8 Ų32.80%018%0.182CC..EExtended strand (participates in β ladder)trans-135.9160.9179.2-165.20000113Y454 G467 L493 L510 L541 G542 D543 L544Y454-T491 PolarHBondContact OH-OG1 3.08Å; Y454-T491 VanDerWaalsContact OH-OG1 3.1Å; G467-T491 PolarHBondContact O-OG1 2.8Å; G467-T491 VanDerWaalsContact O-OG1 3.09Å; T491-L493 HydrophobicContact CG2-CD2 4.29Å; T491-L510 HydrophobicContact CG2-CD1 4.43Å; T491-L510 HydrophobicContact CG2-CD2 4.33Å; T491-L541 PolarHBondContact N-O 3.18Å; T491-G542 WeakPolarHBondContact O-CA 3.17Å; T491-D543 PolarHBondContact O-N 3.12Å; T491-L544 HydrophobicContact CG2-CD2 3.56Å
492H98.4Very high93.1Very high0 Ų024.6 Ų24.60%014%0.143CC..EExtended strand (participates in β ladder)trans-140.4112.3166.8-176.6178.8000108Q393 E394 L438 K466 G467 D543 N545Q393-H492 HydrophobicContact CG-CB 4.2Å; E394-H492 IonicContact OE1-CE1 3.74Å; E394-H492 PolarHBondContact OE1-CE1 3.17Å; L438-H492 HydrophobicContact CD2-CB 3.81Å; K466-H492 VanDerWaalsContact CE-CE1 3.41Å; K466-H492 WeakPolarHBondContact CE-CE1 3.36Å; K466-H492 WeakPolarHBondContact CE-NE2 3.16Å; K466-H492 PolarHBondContact NZ-CE1 3.18Å; K466-H492 PolarHBondContact NZ-NE2 2.91Å; G467-H492 PolarHBondContact O-N 2.81Å; H492-D543 WeakPolarHBondContact CA-O 3.2Å; H492-D543 IonicContact NE2-OD2 2.9Å; H492-N545 PolarHBondContact CD2-ND2 2.98Å; H492-N545 VanDerWaalsContact CD2-ND2 3.26Å; H492-N545 PolarHBondContact NE2-ND2 3.28Å; H492-N545 VanDerWaalsContact NE2-ND2 3.11Å
493L98.1Very high93.6Very high0 Ų023.1 Ų23.10%014%0.136CC..  trans-84.3173.8-178.1-56-167.4000113.3Y454 K466 T491 A495 R503 Q506 L507 D543 L544 N545 F546Y454-L493 HydrophobicContact CD2-CD2 4.46Å; Y454-L493 HydrophobicContact CE2-CD2 3.49Å; Y454-L493 VanDerWaalsContact CE2-CD2 3.49Å; Y454-L493 WeakPolarHBondContact OH-CD2 3.34Å; K466-L493 VanDerWaalsContact CD-O 3.28Å; K466-L493 WeakPolarHBondContact CD-O 3.48Å; K466-L493 PolarHBondContact NZ-O 3.48Å; K466-L493 VanDerWaalsContact NZ-O 3.11Å; T491-L493 HydrophobicContact CG2-CD2 4.29Å; L493-A495 PolarHBondContact O-N 3.24Å; L493-R503 HydrophobicContact CB-CG 4.44Å; L493-Q506 HydrophobicContact CD2-CB 4.04Å; L493-L507 HydrophobicContact CD1-CD2 3.6Å; L493-L507 HydrophobicContact CD1-CG 4.05Å; L493-D543 PolarHBondContact N-O 3.13Å; L493-L544 WeakPolarHBondContact CB-O 3.29Å; L493-L544 HydrophobicContact CD1-CB 3.97Å; L493-L544 HydrophobicContact CD1-CD2 3.96Å; L493-L544 HydrophobicContact CD1-CG 4.49Å; L493-L544 HydrophobicContact CG-CB 4.4Å; L493-L544 HydrophobicContact CG-CD2 3.99Å; L493-N545 PolarHBondContact O-ND2 2.87Å; L493-F546 HydrophobicContact CD1-CD1 4.45Å; L493-F546 HydrophobicContact CD1-CE1 4.31Å
494H96.6Very high94Very high1 Ų119.8 Ų19.81%0.00513%0.127CC..  trans-63.7124.4177.2-176.674.2000113R458 D461 I496 D499 V502 R503 N545R458-H494 PolarHBondContact N-CE1 3.36Å; R458-H494 PolarHBondContact N-ND1 3.1Å; R458-H494 PolarHBondContact O-CE1 3.05Å; D461-H494 WeakPolarHBondContact OD2-CA 3.37Å; D461-H494 IonicContact OD2-ND1 2.62Å; H494-I496 WeakPolarHBondContact NE2-CB 3.39Å; H494-D499 IonicContact CD2-OD2 3.38Å; H494-D499 IonicContact CE1-OD2 3.9Å; H494-D499 WeakPolarHBondContact NE2-CB 3.22Å; H494-D499 IonicContact NE2-OD2 3.58Å; H494-D499 PolarHBondContact NE2-OD2 2.91Å; H494-V502 HydrophobicContact CB-CG1 3.82Å; H494-R503 HydrophobicContact CB-CG 4.29Å; H494-R503 WeakPolarHBondContact O-CD 3.46Å; H494-R503 WeakPolarHBondContact O-CG 3.27Å; H494-R503 PolarHBondContact O-NH1 3.39Å; H494-N545 WeakPolarHBondContact O-CB 3.18Å
495A92.2Very high94.3Very high33 Ų3324.1 Ų24.127%0.27315%0.147SC..  trans-88.5-16.7-166.900000115.8D461 L493 E497 N545D461-A495 PolarHBondContact OD2-N 2.75Å; L493-A495 PolarHBondContact O-N 3.24Å; A495-E497 PolarHBondContact O-N 3.47Å; A495-N545 WeakPolarHBondContact CA-OD1 3.35Å; A495-N545 HydrophobicContact CB-CB 4.42Å; A495-N545 VanDerWaalsContact CB-OD1 3.24Å; A495-N545 WeakPolarHBondContact CB-OD1 3.31Å
496I82.9Confident94.5Very high67 Ų6724.2 Ų24.234%0.34415%0.147SC..  trans-68.6125.4-174.6-53-178.9000109.8R458 H494 D499 R503R458-I496 HydrophobicContact CB-CD1 4.36Å; H494-I496 WeakPolarHBondContact NE2-CB 3.39Å; I496-D499 HydrophobicContact CB-CB 4.4Å; I496-D499 PolarHBondContact O-N 3.44Å; I496-R503 PolarHBondContact O-NH1 3.03Å
497E79.6Confident94.6Very high113 Ų11324.2 Ų24.253%0.52815%0.147SC..THydrogen-bonded Turntrans-62.9140177.4-58.4-166.9149.900111.5A495 D499 R641A495-E497 PolarHBondContact O-N 3.47Å; E497-D499 PolarHBondContact O-N 3.46Å; E497-R641 IonicContact OE1-CZ 3.56Å; E497-R641 IonicContact OE1-NH1 2.76Å; E497-R641 PolarHBondContact OE1-NH1 2.99Å; E497-R641 IonicContact OE1-NH2 2.93Å
498G79Confident94.6Very high56 Ų5628.1 Ų28.158%0.57717%0.169SC*.THydrogen-bonded Turntrans79.2-7.6-178.900000115.6S500G498-S500 PolarHBondContact O-N 2.72Å; G498-S500 VanDerWaalsContact O-N 3.08Å
499D90.8Very high94.6Very high25 Ų2529.3 Ų29.313%0.13418%0.175CC..  trans-8032.8172.4-99.8-26.3000112.4R458 H494 I496 E497 S501 V502 R503R458-D499 WeakPolarHBondContact CD-OD2 3.29Å; R458-D499 IonicContact CZ-OD1 3.39Å; R458-D499 IonicContact NE-OD1 2.62Å; R458-D499 IonicContact NH1-OD1 2.76Å; R458-D499 PolarHBondContact NH1-OD1 3.12Å; H494-D499 IonicContact CD2-OD2 3.38Å; H494-D499 IonicContact CE1-OD2 3.9Å; H494-D499 WeakPolarHBondContact NE2-CB 3.22Å; H494-D499 IonicContact NE2-OD2 3.58Å; H494-D499 PolarHBondContact NE2-OD2 2.91Å; I496-D499 HydrophobicContact CB-CB 4.4Å; I496-D499 PolarHBondContact O-N 3.44Å; E497-D499 PolarHBondContact O-N 3.46Å; D499-S501 PolarHBondContact O-N 3.3Å; D499-V502 HydrophobicContact CB-CB 4.34Å; D499-V502 HydrophobicContact CB-CG2 4Å; D499-V502 WeakPolarHBondContact O-CA 3.31Å; D499-V502 VanDerWaalsContact O-CB 3.23Å; D499-V502 WeakPolarHBondContact O-CB 3.46Å; D499-V502 PolarHBondContact O-N 2.77Å; D499-R503 PolarHBondContact O-N 3.05Å
500S93Very high94.6Very high11 Ų1129.2 Ų29.28%0.07717%0.174CC..Hα-helixtrans-48.6-40.1-173.4-61.10000114.9G498 V502 R503 C504 E552 E556G498-S500 PolarHBondContact O-N 2.72Å; G498-S500 VanDerWaalsContact O-N 3.08Å; S500-V502 PolarHBondContact O-N 2.92Å; S500-R503 PolarHBondContact O-N 3.44Å; S500-R503 VanDerWaalsContact O-N 3.11Å; S500-C504 PolarHBondContact O-N 3.1Å; S500-C504 PolarHBondContact O-SG 2.9Å; S500-C504 VanDerWaalsContact O-SG 3.36Å; S500-E552 PolarHBondContact OG-O 3.41Å; S500-E556 VanDerWaalsContact CA-OE1 3.22Å; S500-E556 WeakPolarHBondContact CA-OE1 3.2Å; S500-E556 VanDerWaalsContact CB-CD 3.45Å; S500-E556 VanDerWaalsContact CB-OE1 3.23Å; S500-E556 WeakPolarHBondContact CB-OE1 3.46Å; S500-E556 WeakPolarHBondContact CB-OE2 3.32Å; S500-E556 PolarHBondContact OG-OE1 2.85Å; S500-E556 PolarHBondContact OG-OE2 2.79Å
501S95.5Very high94.6Very high71 Ų7130 Ų3050%0.49718%0.178SC..Hα-helixtrans-57.4-33.7175.258.90000114D499 E505D499-S501 PolarHBondContact O-N 3.3Å; S501-E505 PolarHBondContact O-N 3.43Å
502V96.1Very high94.6Very high2 Ų234.9 Ų34.91%0.01220%0.201CC..Hα-helixtrans-68.3-45.8175.8-176.70000109.6N456 R458 H494 D499 S500 E505 Q506N456-V502 HydrophobicContact CB-CG1 4.36Å; N456-V502 WeakPolarHBondContact ND2-CG1 3.49Å; N456-V502 PolarHBondContact ND2-O 3.18Å; R458-V502 HydrophobicContact CG-CG2 4.36Å; H494-V502 HydrophobicContact CB-CG1 3.82Å; D499-V502 HydrophobicContact CB-CB 4.34Å; D499-V502 HydrophobicContact CB-CG2 4Å; D499-V502 WeakPolarHBondContact O-CA 3.31Å; D499-V502 VanDerWaalsContact O-CB 3.23Å; D499-V502 WeakPolarHBondContact O-CB 3.46Å; D499-V502 PolarHBondContact O-N 2.77Å; S500-V502 PolarHBondContact O-N 2.92Å; V502-E505 PolarHBondContact O-N 3.29Å; V502-Q506 VanDerWaalsContact O-CG 3.24Å; V502-Q506 WeakPolarHBondContact O-CG 3.4Å; V502-Q506 PolarHBondContact O-N 2.99Å
503R98.1Very high94.6Very high1 Ų136.3 Ų36.30%0.00421%0.207CC..Hα-helixtrans-65.2-42177.8-72.8-172.6-68.8-106.38.9112.1L493 H494 I496 D499 S500 E505 Q506 L507 L544 N545 D553 E556L493-R503 HydrophobicContact CB-CG 4.44Å; H494-R503 HydrophobicContact CB-CG 4.29Å; H494-R503 WeakPolarHBondContact O-CD 3.46Å; H494-R503 WeakPolarHBondContact O-CG 3.27Å; H494-R503 PolarHBondContact O-NH1 3.39Å; I496-R503 PolarHBondContact O-NH1 3.03Å; D499-R503 PolarHBondContact O-N 3.05Å; S500-R503 PolarHBondContact O-N 3.44Å; S500-R503 VanDerWaalsContact O-N 3.11Å; R503-E505 PolarHBondContact O-N 3.44Å; R503-Q506 CarbonylContact O-C 3.59Å; R503-Q506 WeakPolarHBondContact O-CB 3.23Å; R503-Q506 PolarHBondContact O-N 2.95Å; R503-Q506 VanDerWaalsContact O-N 3.13Å; R503-L507 WeakPolarHBondContact O-CG 3.29Å; R503-L507 PolarHBondContact O-N 2.89Å; R503-L544 WeakPolarHBondContact CD-O 3.49Å; R503-N545 PolarHBondContact NH1-O 2.93Å; R503-D553 IonicContact CZ-OD1 3.07Å; R503-D553 IonicContact NH2-OD1 3.92Å; R503-D553 PolarHBondContact NH2-OD1 3.37Å; R503-E556 HydrophobicContact CB-CG 3.86Å; R503-E556 IonicContact CZ-OE1 2.79Å; R503-E556 IonicContact NE-OE1 3.25Å; R503-E556 PolarHBondContact NE-OE1 2.71Å; R503-E556 IonicContact NH2-OE1 3.94Å; R503-E556 PolarHBondContact NH2-OE1 3.31Å
504C98.4Very high94.5Very high22 Ų2236.4 Ų36.415%0.14921%0.208CC..Hα-helixtrans-57.2-49.9174.4-650000112.2S500 Q506 L507 D508 H559S500-C504 PolarHBondContact O-N 3.1Å; S500-C504 PolarHBondContact O-SG 2.9Å; S500-C504 VanDerWaalsContact O-SG 3.36Å; C504-Q506 PolarHBondContact O-N 3.47Å; C504-L507 WeakPolarHBondContact O-CA 3.28Å; C504-L507 WeakPolarHBondContact O-CB 3.08Å; C504-L507 PolarHBondContact O-N 3.46Å; C504-D508 PolarHBondContact O-N 3.35Å; C504-H559 PolarHBondContact O-NE2 2.99Å
505E98.2Very high94.5Very high90 Ų9038.6 Ų38.642%0.42123%0.226SC..Hα-helixtrans-60-35.1176.1-178.3-170.4174.100111.9N456 S501 V502 R503 D508 L509N456-E505 PolarHBondContact ND2-OE2 2.91Å; S501-E505 PolarHBondContact O-N 3.43Å; V502-E505 PolarHBondContact O-N 3.29Å; R503-E505 PolarHBondContact O-N 3.44Å; E505-D508 PolarHBondContact O-N 2.98Å; E505-L509 HydrophobicContact CG-CD1 4.4Å; E505-L509 WeakPolarHBondContact O-CB 3.39Å; E505-L509 VanDerWaalsContact O-CG 3.25Å; E505-L509 WeakPolarHBondContact O-CG 3.37Å; E505-L509 PolarHBondContact O-N 3.44Å
506Q98.4Very high94.7Very high2 Ų240.1 Ų40.11%0.00923%0.228CC..Hα-helixtrans-69-31.5174.4-68.7178.3-5.300113.2Y454 N456 L493 V502 R503 C504 L510Y454-Q506 HydrophobicContact CD1-CB 3.76Å; Y454-Q506 HydrophobicContact CD1-CG 3.57Å; Y454-Q506 HydrophobicContact CD2-CB 4.25Å; Y454-Q506 HydrophobicContact CD2-CG 3.92Å; Y454-Q506 HydrophobicContact CE1-CB 3.66Å; Y454-Q506 HydrophobicContact CE1-CG 4.03Å; Y454-Q506 WeakPolarHBondContact CE1-O 3.21Å; Y454-Q506 HydrophobicContact CE2-CB 4.2Å; Y454-Q506 HydrophobicContact CE2-CG 4.38Å; Y454-Q506 HydrophobicContact CG-CB 4.06Å; Y454-Q506 HydrophobicContact CG-CG 3.51Å; Y454-Q506 PolarHBondContact OH-O 2.91Å; N456-Q506 VanDerWaalsContact OD1-CG 3.32Å; N456-Q506 WeakPolarHBondContact OD1-CG 3.49Å; N456-Q506 PolarHBondContact OD1-NE2 2.95Å; L493-Q506 HydrophobicContact CD2-CB 4.04Å; V502-Q506 VanDerWaalsContact O-CG 3.24Å; V502-Q506 WeakPolarHBondContact O-CG 3.4Å; V502-Q506 PolarHBondContact O-N 2.99Å; R503-Q506 CarbonylContact O-C 3.59Å; R503-Q506 WeakPolarHBondContact O-CB 3.23Å; R503-Q506 PolarHBondContact O-N 2.95Å; R503-Q506 VanDerWaalsContact O-N 3.13Å; C504-Q506 PolarHBondContact O-N 3.47Å; Q506-L510 VanDerWaalsContact O-CB 3.3Å; Q506-L510 WeakPolarHBondContact O-CB 3.27Å; Q506-L510 PolarHBondContact O-N 2.86Å
507L98.8Very high95.3Very high0 Ų037.1 Ų37.10%021%0.212CC..Hα-helixtrans-73.9-38.1173.9-68.6-179.8000112.3L493 R503 C504 L510 L511 F546 H559 L561L493-L507 HydrophobicContact CD1-CD2 3.6Å; L493-L507 HydrophobicContact CD1-CG 4.05Å; R503-L507 WeakPolarHBondContact O-CG 3.29Å; R503-L507 PolarHBondContact O-N 2.89Å; C504-L507 WeakPolarHBondContact O-CA 3.28Å; C504-L507 WeakPolarHBondContact O-CB 3.08Å; C504-L507 PolarHBondContact O-N 3.46Å; L507-L510 HydrophobicContact CD2-CD2 4.03Å; L507-L510 WeakPolarHBondContact O-CB 3.1Å; L507-L510 PolarHBondContact O-N 3.07Å; L507-L511 WeakPolarHBondContact O-CG 3.45Å; L507-L511 PolarHBondContact O-N 2.86Å; L507-L511 VanDerWaalsContact O-N 3.11Å; L507-F546 HydrophobicContact CD1-CE1 3.85Å; L507-F546 HydrophobicContact CD1-CZ 4.23Å; L507-H559 WeakPolarHBondContact CB-CE1 3.39Å; L507-H559 WeakPolarHBondContact CB-ND1 3.29Å; L507-H559 HydrophobicContact CD1-CB 3.83Å; L507-L561 HydrophobicContact CD1-CD2 4.47Å; L507-L561 HydrophobicContact CD2-CD2 3.87Å
508D98.6Very high95.9Very high89 Ų8934.8 Ų34.848%0.47620%0.198SC..Hα-helixtrans-58.6-48.8170.3-77.3-44.2000110.6C504 E505 L510 L511 Q512 H559C504-D508 PolarHBondContact O-N 3.35Å; E505-D508 PolarHBondContact O-N 2.98Å; D508-L510 VanDerWaalsContact C-N 3.34Å; D508-L510 PolarHBondContact O-N 2.81Å; D508-L511 PolarHBondContact O-N 3.12Å; D508-Q512 PolarHBondContact O-N 2.8Å; D508-H559 IonicContact OD1-CE1 3.67Å; D508-H559 IonicContact OD1-NE2 2.65Å; D508-H559 PolarHBondContact OD1-NE2 2.9Å
509L98.6Very high96.5Very high28 Ų2838.6 Ų38.615%0.14720%0.201CC..Hα-helixtrans-63-37.4176.4-70.1171.2000112.5Y454 P455 E505 Q512 W513Y454-L509 HydrophobicContact CD1-CB 4.4Å; Y454-L509 HydrophobicContact CD1-CD1 4.25Å; Y454-L509 HydrophobicContact CE1-CB 4.18Å; P455-L509 HydrophobicContact CG-CD1 4.01Å; E505-L509 HydrophobicContact CG-CD1 4.4Å; E505-L509 WeakPolarHBondContact O-CB 3.39Å; E505-L509 VanDerWaalsContact O-CG 3.25Å; E505-L509 WeakPolarHBondContact O-CG 3.37Å; E505-L509 PolarHBondContact O-N 3.44Å; L509-Q512 PolarHBondContact O-N 2.62Å; L509-W513 HydrophobicContact CB-CD2 4.17Å; L509-W513 HydrophobicContact CB-CE3 4.13Å; L509-W513 HydrophobicContact CB-CH2 3.98Å; L509-W513 HydrophobicContact CB-CZ2 3.98Å; L509-W513 HydrophobicContact CB-CZ3 4.05Å; L509-W513 HydrophobicContact CD1-CH2 3.98Å; L509-W513 HydrophobicContact CD1-CZ2 4.03Å; L509-W513 HydrophobicContact CD2-CZ2 3.8Å; L509-W513 HydrophobicContact CG-CH2 4.39Å; L509-W513 HydrophobicContact CG-CZ2 4.16Å; L509-W513 VanDerWaalsContact O-CB 3.27Å; L509-W513 WeakPolarHBondContact O-CB 3.44Å; L509-W513 VanDerWaalsContact O-CD2 3.29Å; L509-W513 PolarHBondContact O-N 2.93Å
510L98.6Very high96.6Very high2 Ų239.7 Ų39.71%0.0121%0.211CC..Hα-helixtrans-59-47175.9-176.767.2000111.4A468 F470 T489 T491 Q506 L507 D508 G514 I540 L561A468-L510 HydrophobicContact CB-CD1 3.62Å; F470-L510 HydrophobicContact CE1-CD1 4.36Å; F470-L510 HydrophobicContact CZ-CD1 4.26Å; T489-L510 HydrophobicContact CG2-CD1 3.56Å; T491-L510 HydrophobicContact CG2-CD1 4.43Å; T491-L510 HydrophobicContact CG2-CD2 4.33Å; Q506-L510 VanDerWaalsContact O-CB 3.3Å; Q506-L510 WeakPolarHBondContact O-CB 3.27Å; Q506-L510 PolarHBondContact O-N 2.86Å; L507-L510 HydrophobicContact CD2-CD2 4.03Å; L507-L510 WeakPolarHBondContact O-CB 3.1Å; L507-L510 PolarHBondContact O-N 3.07Å; D508-L510 VanDerWaalsContact C-N 3.34Å; D508-L510 PolarHBondContact O-N 2.81Å; L510-G514 PolarHBondContact O-N 3.2Å; L510-I540 HydrophobicContact CD2-CD1 4.35Å; L510-I540 HydrophobicContact CD2-CG2 4.15Å; L510-L561 HydrophobicContact CD2-CD1 4.37Å
511L98.3Very high96.4Very high16 Ų1639.6 Ų39.68%0.08421%0.21CC..Hα-helixtrans-65.9-47.2177.5-68.5-179.7000111.7L507 D508 G514 A515 L561 Y565L507-L511 WeakPolarHBondContact O-CG 3.45Å; L507-L511 PolarHBondContact O-N 2.86Å; L507-L511 VanDerWaalsContact O-N 3.11Å; D508-L511 PolarHBondContact O-N 3.12Å; L511-G514 PolarHBondContact O-N 3.17Å; L511-A515 PolarHBondContact O-N 3.21Å; L511-A515 VanDerWaalsContact O-N 3.07Å; L511-L561 HydrophobicContact CD2-CD1 3.74Å; L511-L561 HydrophobicContact CG-CD1 4.38Å; L511-Y565 HydrophobicContact CD2-CD2 4.11Å; L511-Y565 HydrophobicContact CD2-CE2 3.77Å
512Q98.3Very high95.8Very high103 Ų10339 Ų3948%0.48121%0.206SC..Hα-helixtrans-59.2-53179.1-175.4-170.9-3000111.4D508 L509 G514 A515 E516D508-Q512 PolarHBondContact O-N 2.8Å; L509-Q512 PolarHBondContact O-N 2.62Å; Q512-G514 VanDerWaalsContact C-N 3.31Å; Q512-G514 PolarHBondContact O-N 2.76Å; Q512-A515 PolarHBondContact O-N 2.91Å; Q512-E516 WeakPolarHBondContact CG-OE1 3.47Å; Q512-E516 PolarHBondContact NE2-OE1 3.05Å; Q512-E516 WeakPolarHBondContact O-CG 3.3Å; Q512-E516 PolarHBondContact O-N 2.88Å
513W98.3Very high94.5Very high30 Ų3045.7 Ų45.711%0.11424%0.237CC..Hα-helixtrans-66.4-31.9-177.9-64.5-22.3000112.7E452 Y454 F470 L509 F517E452-W513 HydrophobicContact CB-CD2 3.77Å; E452-W513 HydrophobicContact CB-CE3 3.48Å; E452-W513 VanDerWaalsContact CB-CE3 3.48Å; E452-W513 HydrophobicContact CB-CH2 3.87Å; E452-W513 HydrophobicContact CB-CZ2 4.16Å; E452-W513 HydrophobicContact CB-CZ3 3.53Å; E452-W513 HydrophobicContact CG-CD2 3.97Å; E452-W513 HydrophobicContact CG-CE3 4.16Å; E452-W513 HydrophobicContact CG-CG 4.23Å; Y454-W513 AromaticContact CD1-CH2 3.8Å; Y454-W513 HydrophobicContact CD1-CH2 3.8Å; Y454-W513 AromaticContact CD1-CZ3 3.53Å; Y454-W513 HydrophobicContact CD1-CZ3 3.53Å; Y454-W513 HydrophobicContact CE1-CE3 4.25Å; Y454-W513 HydrophobicContact CE1-CH2 4.21Å; Y454-W513 AromaticContact CE1-CZ3 3.51Å; Y454-W513 HydrophobicContact CE1-CZ3 3.51Å; F470-W513 HydrophobicContact CE1-CB 4.46Å; F470-W513 HydrophobicContact CE2-CB 3.69Å; F470-W513 HydrophobicContact CZ-CB 3.52Å; L509-W513 HydrophobicContact CB-CD2 4.17Å; L509-W513 HydrophobicContact CB-CE3 4.13Å; L509-W513 HydrophobicContact CB-CH2 3.98Å; L509-W513 HydrophobicContact CB-CZ2 3.98Å; L509-W513 HydrophobicContact CB-CZ3 4.05Å; L509-W513 HydrophobicContact CD1-CH2 3.98Å; L509-W513 HydrophobicContact CD1-CZ2 4.03Å; L509-W513 HydrophobicContact CD2-CZ2 3.8Å; L509-W513 HydrophobicContact CG-CH2 4.39Å; L509-W513 HydrophobicContact CG-CZ2 4.16Å; L509-W513 VanDerWaalsContact O-CB 3.27Å; L509-W513 WeakPolarHBondContact O-CB 3.44Å; L509-W513 VanDerWaalsContact O-CD2 3.29Å; L509-W513 PolarHBondContact O-N 2.93Å; W513-F517 VanDerWaalsContact O-CB 3.31Å; W513-F517 WeakPolarHBondContact O-CB 3.44Å; W513-F517 PolarHBondContact O-N 3.02Å
514G97.1Very high92.7Very high2 Ų248.8 Ų48.82%0.02126%0.259CS..Hα-helixtrans-62.9-46.517200000112.3F470 L510 L511 Q512 F517 R518F470-G514 VanDerWaalsContact CE1-CA 3.42Å; L510-G514 PolarHBondContact O-N 3.2Å; L511-G514 PolarHBondContact O-N 3.17Å; Q512-G514 VanDerWaalsContact C-N 3.31Å; Q512-G514 PolarHBondContact O-N 2.76Å; G514-F517 PolarHBondContact O-N 3.03Å; G514-R518 WeakPolarHBondContact O-CG 3.33Å; G514-R518 PolarHBondContact O-N 2.97Å
515A95.6Very high90.7Very high48 Ų4852.2 Ų52.240%0.39728%0.281SS..Hα-helixtrans-62.4-44.8175.900000112.3L511 Q512 F517 R518 Q519L511-A515 PolarHBondContact O-N 3.21Å; L511-A515 VanDerWaalsContact O-N 3.07Å; Q512-A515 PolarHBondContact O-N 2.91Å; A515-F517 VanDerWaalsContact C-N 3.35Å; A515-F517 PolarHBondContact O-N 3.49Å; A515-R518 PolarHBondContact O-N 2.82Å; A515-Q519 PolarHBondContact O-N 2.63Å
516E96.6Very high88.4Confident64 Ų6457.9 Ų57.930%0.29931%0.307SS..Hα-helixtrans-61.4-39.6174.5-68.8169.8-174.700112.6R450 Q512 Q519 S520R450-E516 IonicContact CZ-OE2 2.72Å; R450-E516 IonicContact NH1-OE2 3.81Å; R450-E516 PolarHBondContact NH1-OE2 3.26Å; R450-E516 IonicContact NH2-OE2 3.61Å; R450-E516 PolarHBondContact NH2-OE2 3.26Å; Q512-E516 WeakPolarHBondContact CG-OE1 3.47Å; Q512-E516 PolarHBondContact NE2-OE1 3.05Å; Q512-E516 WeakPolarHBondContact O-CG 3.3Å; Q512-E516 PolarHBondContact O-N 2.88Å; E516-Q519 PolarHBondContact O-N 3.29Å; E516-S520 WeakPolarHBondContact O-CB 3.43Å; E516-S520 PolarHBondContact O-N 3.11Å; E516-S520 PolarHBondContact O-OG 2.82Å
517F95.9Very high86.3Confident4 Ų461.9 Ų61.92%0.01835%0.349CS..Hα-helixtrans-65.9-44.4177.5177.4-106.8000111.5M1 D448 R450 F470 K472 Y487 W513 G514 A515 S520 S521M1-F517 HydrophobicContact CE-CD2 3.96Å; M1-F517 HydrophobicContact CE-CE2 4.1Å; M1-F517 HydrophobicContact SD-CD2 4.49Å; M1-F517 HydrophobicContact SD-CE2 4.15Å; D448-F517 HydrophobicContact CB-CE2 4.12Å; D448-F517 HydrophobicContact CB-CZ 3.92Å; R450-F517 HydrophobicContact CB-CD2 3.52Å; R450-F517 HydrophobicContact CB-CE2 3.79Å; R450-F517 HydrophobicContact CB-CG 4.5Å; R450-F517 HydrophobicContact CG-CD2 4.5Å; F470-F517 HydrophobicContact CB-CB 4.14Å; F470-F517 HydrophobicContact CB-CD1 3.52Å; F470-F517 HydrophobicContact CB-CD2 4.06Å; F470-F517 HydrophobicContact CB-CE1 3.86Å; F470-F517 HydrophobicContact CB-CE2 4.37Å; F470-F517 HydrophobicContact CB-CG 3.62Å; F470-F517 HydrophobicContact CB-CZ 4.28Å; F470-F517 HydrophobicContact CG-CB 4.23Å; F470-F517 HydrophobicContact CG-CD1 4.38Å; F470-F517 HydrophobicContact CG-CG 4.26Å; K472-F517 HydrophobicContact CB-CE1 4.13Å; K472-F517 HydrophobicContact CB-CZ 4.1Å; Y487-F517 HydrophobicContact CD1-CD1 4.22Å; Y487-F517 AromaticContact CD1-CE1 3.94Å; Y487-F517 HydrophobicContact CD1-CE1 3.94Å; Y487-F517 HydrophobicContact CE1-CD1 4.38Å; Y487-F517 HydrophobicContact CE1-CE1 4.1Å; W513-F517 VanDerWaalsContact O-CB 3.31Å; W513-F517 WeakPolarHBondContact O-CB 3.44Å; W513-F517 PolarHBondContact O-N 3.02Å; G514-F517 PolarHBondContact O-N 3.03Å; A515-F517 VanDerWaalsContact C-N 3.35Å; A515-F517 PolarHBondContact O-N 3.49Å; F517-S520 PolarHBondContact O-N 3.03Å; F517-S520 PolarHBondContact O-OG 2.77Å; F517-S521 VanDerWaalsContact O-CB 3.31Å; F517-S521 WeakPolarHBondContact O-CB 3.26Å; F517-S521 PolarHBondContact O-N 2.81Å; F517-S521 PolarHBondContact O-OG 2.96Å
518R92.6Very high84.2Confident64 Ų6468 Ų6824%0.24238%0.378CS..Hα-helixtrans-57.7-51.6172.9-72.7-172.5-72.2-99.94.5111.1Y487 G514 A515 S520 S521 S522 D538 Y565Y487-R518 HydrophobicContact CD1-CG 4.06Å; Y487-R518 HydrophobicContact CD2-CG 4.19Å; Y487-R518 HydrophobicContact CE1-CG 3.99Å; Y487-R518 HydrophobicContact CE2-CG 4.12Å; Y487-R518 HydrophobicContact CG-CG 4.16Å; G514-R518 WeakPolarHBondContact O-CG 3.33Å; G514-R518 PolarHBondContact O-N 2.97Å; A515-R518 PolarHBondContact O-N 2.82Å; R518-S520 VanDerWaalsContact C-N 3.33Å; R518-S520 PolarHBondContact O-N 3.03Å; R518-S521 PolarHBondContact O-N 3.26Å; R518-S521 PolarHBondContact O-OG 3.39Å; R518-S522 PolarHBondContact O-N 2.85Å; R518-S522 PolarHBondContact O-OG 2.96Å; R518-D538 WeakPolarHBondContact CD-OD2 3.08Å; R518-D538 IonicContact CZ-OD2 2.89Å; R518-D538 IonicContact NE-OD2 3.23Å; R518-D538 IonicContact NH1-OD1 2.74Å; R518-D538 IonicContact NH1-OD2 3.89Å; R518-D538 PolarHBondContact NH1-OD2 3.36Å; R518-Y565 PolarHBondContact NH1-OH 2.9Å
519Q91.6Very high82.2Confident137 Ų13774 Ų7464%0.6440%0.399SS*.Hα-helixtrans-58.4-42.6-179.7-170.4-17822.500112.8A515 E516A515-Q519 PolarHBondContact O-N 2.63Å; E516-Q519 PolarHBondContact O-N 3.29Å
520S91.4Very high80.5Confident47 Ų4775.7 Ų75.733%0.32941%0.411SS..Hα-helixtrans-81.4-17.9-177.855.40000114.9M1 E516 F517 R518M1-S520 VanDerWaalsContact CE-OG 3.24Å; M1-S520 WeakPolarHBondContact CE-OG 3.47Å; E516-S520 WeakPolarHBondContact O-CB 3.43Å; E516-S520 PolarHBondContact O-N 3.11Å; E516-S520 PolarHBondContact O-OG 2.82Å; F517-S520 PolarHBondContact O-N 3.03Å; F517-S520 PolarHBondContact O-OG 2.77Å; R518-S520 VanDerWaalsContact C-N 3.33Å; R518-S520 PolarHBondContact O-N 3.03Å
521S89.2Confident79.3Confident10 Ų1080.4 Ų80.47%0.0744%0.436CS..Hα-helixtrans-99-10.7176.1620000114.1K472 F517 R518K472-S521 PolarHBondContact NZ-O 3.39Å; F517-S521 VanDerWaalsContact O-CB 3.31Å; F517-S521 WeakPolarHBondContact O-CB 3.26Å; F517-S521 PolarHBondContact O-N 2.81Å; F517-S521 PolarHBondContact O-OG 2.96Å; R518-S521 PolarHBondContact O-N 3.26Å; R518-S521 PolarHBondContact O-OG 3.39Å
522S83.3Confident78.6Confident57 Ų5787 Ų8740%0.39947%0.466SS..SBendtrans-85.7-12.2169.8-69.10000114.3Y487 R518 S524Y487-S522 PolarHBondContact OH-OG 2.7Å; R518-S522 PolarHBondContact O-N 2.85Å; R518-S522 PolarHBondContact O-OG 2.96Å; S522-S524 PolarHBondContact O-N 3.3Å
523Q67.9Low78.2Confident144 Ų14483.3 Ų83.367%0.67345%0.449SS*.PPolyproline II helixtrans-74121.7177.7-71.3176.41.200111.1
524S60.8Low77.8Confident65 Ų6582.5 Ų82.546%0.45545%0.447SS..PPolyproline II helixtrans-73.6153172.158.70000111.5S522S522-S524 PolarHBondContact O-N 3.3Å
525P57.5Low77.7Confident95 Ų9583.4 Ų83.462%0.61745%0.452SS*.PPolyproline II helixtrans-59.3137.4169.6-20.933.1000111.1G527 E528P525-G527 PolarHBondContact O-N 2.74Å; P525-G527 VanDerWaalsContact O-N 3.16Å; P525-E528 PolarHBondContact O-N 2.89Å
526E49.5Very low77.6Confident209 Ų20981.1 Ų81.198%0.97743%0.433SS*.THydrogen-bonded Turntrans-54.6121.1-179.3-67.8-174.6142.400111.8
527G54.9Low77.6Confident86 Ų8678 Ų7889%0.88742%0.419SS*.THydrogen-bonded Turntrans112.8-14.8173.500000115.7P525P525-G527 PolarHBondContact O-N 2.74Å; P525-G527 VanDerWaalsContact O-N 3.16Å
528E54.7Low77.6Confident129 Ų12978.1 Ų78.160%0.60342%0.42SS*.  trans-100.7121.4-179.3-153.8169.9-13300111.2P525 V530P525-E528 PolarHBondContact O-N 2.89Å; E528-V530 HydrophobicContact CB-CG2 3.93Å; E528-V530 HydrophobicContact CG-CG2 3.66Å; E528-V530 PolarHBondContact O-N 2.85Å
529K55.5Low77.9Confident213 Ų21375 Ų7593%0.92641%0.408SS*.  trans-76.259.6176.5-71.9-171.6177.8-176.90111.4
530V63.2Low78.3Confident64 Ų6468.7 Ų68.739%0.38838%0.378SS..PPolyproline II helixtrans-76.8129.4174.2-171.10000108.2E528E528-V530 HydrophobicContact CB-CG2 3.93Å; E528-V530 HydrophobicContact CG-CG2 3.66Å; E528-V530 PolarHBondContact O-N 2.85Å
531L73.3Confident78.6Confident102 Ų10266.5 Ų66.553%0.53436%0.363SS..PPolyproline II helixtrans-64.7146.9170.8-66.2170.3000109.5Q482Q482-L531 HydrophobicContact CG-CB 3.78Å; Q482-L531 HydrophobicContact CG-CD1 3.55Å; Q482-L531 HydrophobicContact CG-CG 4.29Å
532E82.9Confident79Confident155 Ų15566 Ų6672%0.72436%0.36SS*.PPolyproline II helixtrans-58.1139.7179.1-169165.5-164.400111.3Q482Q482-E532 PolarHBondContact NE2-O 3.34Å
533D89.8Confident79.8Confident24 Ų2463.3 Ų63.313%0.12834%0.341CS..PPolyproline II helixtrans-67.4131.9179.9-68.6-33.4000109.8K472 R483 V485K472-D533 WeakPolarHBondContact CE-OD2 3.12Å; K472-D533 IonicContact NZ-OD2 2.82Å; K472-D533 PolarHBondContact NZ-OD2 3.3Å; R483-D533 WeakPolarHBondContact CB-OD1 3.23Å; R483-D533 WeakPolarHBondContact CD-OD1 3.44Å; R483-D533 IonicContact CZ-OD1 3.19Å; R483-D533 IonicContact NE-OD1 3.65Å; R483-D533 IonicContact NH1-OD1 3.86Å; R483-D533 PolarHBondContact NH1-OD1 3.26Å; R483-D533 IonicContact NH1-OD2 3.55Å; R483-D533 CarbonylContact O-C 3.57Å; R483-D533 WeakPolarHBondContact O-CA 3.24Å; V485-D533 HydrophobicContact CB-CB 4.47Å; V485-D533 HydrophobicContact CG1-CB 3.88Å; V485-D533 HydrophobicContact CG2-CB 3.74Å
534L91.6Very high81.2Confident13 Ų1356.6 Ų56.67%0.06831%0.31CS..EExtended strand (participates in β ladder)trans-79.9123.3175.3-53.2-176.5000110.1Q482 R483 V484 V485 W657Q482-L534 HydrophobicContact CB-CD1 4.16Å; Q482-L534 HydrophobicContact CB-CG 4.04Å; R483-L534 PolarHBondContact O-N 3.32Å; V484-L534 CarbonylContact C-O 3.6Å; V484-L534 WeakPolarHBondContact CA-O 3.34Å; V484-L534 HydrophobicContact CG1-CB 4.45Å; V484-L534 WeakPolarHBondContact CG1-O 3.49Å; V484-L534 HydrophobicContact CG2-CB 4.29Å; V484-L534 HydrophobicContact CG2-CD1 4.32Å; V485-L534 PolarHBondContact N-O 2.91Å; L534-W657 HydrophobicContact CB-CH2 3.75Å; L534-W657 HydrophobicContact CB-CZ3 4.12Å; L534-W657 HydrophobicContact CD1-CH2 3.98Å; L534-W657 HydrophobicContact CD1-CZ2 4.08Å
535V93.7Very high83Confident21 Ų2154.6 Ų54.613%0.12729%0.294CS..EExtended strand (participates in β ladder)trans-88.1118.7-179.1-174.70000110.5V485 Y487 G652 Q654V485-V535 HydrophobicContact CG2-CG2 4.2Å; Y487-V535 HydrophobicContact CD2-CG1 3.95Å; Y487-V535 HydrophobicContact CD2-CG2 4.45Å; Y487-V535 HydrophobicContact CE2-CG1 4.21Å; Y487-V535 HydrophobicContact CE2-CG2 3.87Å; V535-G652 WeakPolarHBondContact CB-O 3.38Å; V535-Q654 PolarHBondContact O-N 3.01Å
536A93.7Very high84.9Confident0 Ų050 Ų500%026%0.264CS..EExtended strand (participates in β ladder)trans-88-33.1178.700000113.8W120 V475 V484 V485 W657 L659 V685W120-A536 HydrophobicContact CH2-CB 3.54Å; W120-A536 HydrophobicContact CZ2-CB 4.04Å; W120-A536 HydrophobicContact CZ3-CB 4.3Å; V475-A536 HydrophobicContact CG2-CB 4.15Å; V484-A536 HydrophobicContact CG1-CB 3.8Å; V485-A536 PolarHBondContact O-N 3.13Å; A536-W657 HydrophobicContact CB-CE3 4.43Å; A536-W657 HydrophobicContact CB-CZ3 3.99Å; A536-L659 WeakPolarHBondContact O-CD2 3.24Å; A536-V685 HydrophobicContact CB-CG2 4.4Å; A536-V685 WeakPolarHBondContact O-CG2 3.39Å
537F95.9Very high87.1Confident0 Ų040.1 Ų40.10%022%0.218CC..EExtended strand (participates in β ladder)trans-162.6156.7178.654.9-101000111.3F127 F129 F389 V473 V475 G486 Y487 L488 V539 L683F127-F537 HydrophobicContact CB-CE1 4.23Å; F127-F537 AromaticContact CD1-CE1 3.78Å; F127-F537 HydrophobicContact CD1-CE1 3.78Å; F127-F537 HydrophobicContact CD1-CZ 4.48Å; F127-F537 AromaticContact CD2-CD1 3.84Å; F127-F537 HydrophobicContact CD2-CD1 3.84Å; F127-F537 AromaticContact CD2-CE1 3.79Å; F127-F537 HydrophobicContact CD2-CE1 3.79Å; F127-F537 HydrophobicContact CE1-CE1 4.11Å; F127-F537 HydrophobicContact CE2-CD1 4.3Å; F127-F537 HydrophobicContact CE2-CE1 4.16Å; F127-F537 HydrophobicContact CG-CD1 4.04Å; F127-F537 AromaticContact CG-CE1 3.61Å; F127-F537 HydrophobicContact CG-CE1 3.61Å; F127-F537 HydrophobicContact CZ-CE1 4.31Å; F129-F537 AromaticContact CE1-CD2 3.82Å; F129-F537 HydrophobicContact CE1-CD2 3.82Å; F129-F537 AromaticContact CE1-CE2 3.6Å; F129-F537 HydrophobicContact CE1-CE2 3.6Å; F129-F537 HydrophobicContact CE1-CG 4.43Å; F129-F537 HydrophobicContact CE1-CZ 4.03Å; F129-F537 HydrophobicContact CZ-CD1 4.05Å; F129-F537 AromaticContact CZ-CD2 3.73Å; F129-F537 HydrophobicContact CZ-CD2 3.73Å; F129-F537 HydrophobicContact CZ-CE1 4.12Å; F129-F537 AromaticContact CZ-CE2 3.81Å; F129-F537 HydrophobicContact CZ-CE2 3.81Å; F129-F537 AromaticContact CZ-CG 3.86Å; F129-F537 HydrophobicContact CZ-CG 3.86Å; F129-F537 HydrophobicContact CZ-CZ 4.01Å; F389-F537 HydrophobicContact CD2-CZ 4.43Å; F389-F537 HydrophobicContact CE2-CE1 4.14Å; F389-F537 HydrophobicContact CE2-CE2 4.24Å; F389-F537 AromaticContact CE2-CZ 3.51Å; F389-F537 HydrophobicContact CE2-CZ 3.51Å; F389-F537 HydrophobicContact CZ-CE1 4.4Å; F389-F537 HydrophobicContact CZ-CE2 4.41Å; F389-F537 AromaticContact CZ-CZ 3.59Å; F389-F537 HydrophobicContact CZ-CZ 3.59Å; V473-F537 HydrophobicContact CG2-CE2 4.26Å; V473-F537 HydrophobicContact CG2-CZ 4.01Å; V475-F537 HydrophobicContact CG1-CE1 3.97Å; V475-F537 HydrophobicContact CG1-CZ 4Å; G486-F537 WeakPolarHBondContact CA-O 3.4Å; Y487-F537 PolarHBondContact N-O 3.23Å; L488-F537 HydrophobicContact CD2-CE2 4.2Å; L488-F537 HydrophobicContact CG-CE2 4.35Å; F537-V539 HydrophobicContact CB-CG2 4.36Å; F537-V539 HydrophobicContact CD2-CG2 4.08Å; F537-L683 HydrophobicContact CB-CD2 4Å
538D97.6Very high89.1Confident5 Ų536 Ų363%0.02718%0.176CC..EExtended strand (participates in β ladder)trans-132.5117.5166.6-162.2-39.9000108.6R518 Y565 Y648 G649R518-D538 WeakPolarHBondContact CD-OD2 3.08Å; R518-D538 IonicContact CZ-OD2 2.89Å; R518-D538 IonicContact NE-OD2 3.23Å; R518-D538 IonicContact NH1-OD1 2.74Å; R518-D538 IonicContact NH1-OD2 3.89Å; R518-D538 PolarHBondContact NH1-OD2 3.36Å; D538-Y565 HydrophobicContact CB-CE1 4.45Å; D538-Y565 WeakPolarHBondContact OD1-CE1 3.42Å; D538-Y565 PolarHBondContact OD1-OH 3.11Å; D538-Y648 WeakPolarHBondContact O-CA 3.43Å; D538-G649 PolarHBondContact O-N 3.36Å
539V98.6Very high90.9Very high0 Ų032.2 Ų32.20%016%0.163CC..EExtended strand (participates in β ladder)trans-130126.8-171.4-178.80000111F129 Y487 L488 T489 F537 L541 I646 L647 M681 L683F129-V539 HydrophobicContact CD1-CB 4.25Å; F129-V539 HydrophobicContact CD1-CG1 4.09Å; F129-V539 HydrophobicContact CD1-CG2 4.17Å; F129-V539 HydrophobicContact CE1-CB 4.17Å; F129-V539 HydrophobicContact CE1-CG1 4.49Å; F129-V539 HydrophobicContact CE1-CG2 3.77Å; F129-V539 HydrophobicContact CE2-CG2 4.2Å; F129-V539 HydrophobicContact CG-CG1 4.3Å; F129-V539 HydrophobicContact CZ-CG2 3.79Å; Y487-V539 PolarHBondContact O-N 3.12Å; L488-V539 CarbonylContact C-O 3.59Å; L488-V539 WeakPolarHBondContact CA-O 3.36Å; L488-V539 HydrophobicContact CD2-CB 4.4Å; T489-V539 PolarHBondContact N-O 3.49Å; F537-V539 HydrophobicContact CB-CG2 4.36Å; F537-V539 HydrophobicContact CD2-CG2 4.08Å; V539-L541 HydrophobicContact CG1-CD2 4.1Å; V539-I646 HydrophobicContact CG1-CG2 3.79Å; V539-L647 CarbonylContact C-O 3.49Å; V539-L647 VanDerWaalsContact CA-O 3.31Å; V539-L647 WeakPolarHBondContact CA-O 3.38Å; V539-L647 WeakPolarHBondContact CG1-O 3.45Å; V539-M681 HydrophobicContact CG1-CE 4.42Å; V539-M681 HydrophobicContact CG2-CE 4.46Å; V539-L683 HydrophobicContact CG2-CD2 4.44Å
540I98.8Very high92.6Very high3 Ų322.7 Ų22.72%0.01512%0.123CC..EExtended strand (participates in β ladder)trans-101.4130.5168.8-59.1178.8000107.9T489 L510 L561 Y565 L647T489-I540 WeakPolarHBondContact O-CA 3.44Å; L510-I540 HydrophobicContact CD2-CD1 4.35Å; L510-I540 HydrophobicContact CD2-CG2 4.15Å; I540-L561 HydrophobicContact CD1-CD1 3.74Å; I540-Y565 HydrophobicContact CD1-CD1 3.83Å; I540-Y565 HydrophobicContact CD1-CD2 3.69Å; I540-Y565 HydrophobicContact CD1-CE1 3.66Å; I540-Y565 HydrophobicContact CD1-CE2 3.5Å; I540-Y565 HydrophobicContact CD1-CG 3.85Å; I540-Y565 VanDerWaalsContact CD1-CZ 3.47Å; I540-Y565 HydrophobicContact CG1-CD1 3.87Å; I540-Y565 HydrophobicContact CG1-CE1 3.62Å; I540-Y565 HydrophobicContact CG1-CE2 4.39Å; I540-Y565 HydrophobicContact CG1-CG 4.37Å; I540-L647 HydrophobicContact CB-CB 4.39Å; I540-L647 PolarHBondContact N-O 3.44Å; I540-L647 PolarHBondContact O-N 3.12Å
541L98.3Very high93.9Very high1 Ų123.2 Ų23.21%0.00513%0.13CC..EExtended strand (participates in β ladder)trans-144141.9177.964165000112C130 A391 L488 T489 C490 T491 V539 Y645 I646C130-L541 WeakPolarHBondContact O-CD1 3.33Å; A391-L541 HydrophobicContact CB-CD1 3.44Å; A391-L541 VanDerWaalsContact CB-CD1 3.44Å; A391-L541 HydrophobicContact CB-CD2 4.44Å; A391-L541 HydrophobicContact CB-CG 3.61Å; L488-L541 HydrophobicContact CD2-CD2 4.29Å; T489-L541 PolarHBondContact O-N 3.45Å; C490-L541 VanDerWaalsContact CA-O 3.3Å; C490-L541 WeakPolarHBondContact CA-O 3.38Å; T491-L541 PolarHBondContact N-O 3.18Å; V539-L541 HydrophobicContact CG1-CD2 4.1Å; L541-Y645 VanDerWaalsContact CA-O 3.29Å; L541-Y645 WeakPolarHBondContact CA-O 3.37Å; L541-I646 HydrophobicContact CB-CB 4.46Å; L541-I646 HydrophobicContact CB-CG1 3.98Å; L541-I646 HydrophobicContact CB-CG2 4.41Å
542G98.3Very high94.7Very high1 Ų122.7 Ų22.71%0.0113%0.125CC..EExtended strand (participates in β ladder)trans157.7-178.1179.700000115.3S131 T491 Y645S131-G542 WeakPolarHBondContact OG-CA 3.3Å; S131-G542 PolarHBondContact OG-N 2.67Å; T491-G542 WeakPolarHBondContact O-CA 3.17Å; G542-Y645 PolarHBondContact N-O 3.34Å; G542-Y645 PolarHBondContact O-N 3.34Å
543D98.6Very high95.3Very high0 Ų015.4 Ų15.40%09%0.091CC..EExtended strand (participates in β ladder)trans-86.8111.8173.1-175.1-13.3000109.1N133 Q393 T491 H492 L493 N545 H676N133-D543 PolarHBondContact ND2-OD2 2.88Å; Q393-D543 HydrophobicContact CG-CB 4.11Å; T491-D543 PolarHBondContact O-N 3.12Å; H492-D543 WeakPolarHBondContact CA-O 3.2Å; H492-D543 IonicContact NE2-OD2 2.9Å; L493-D543 PolarHBondContact N-O 3.13Å; D543-N545 VanDerWaalsContact CG-ND2 3.32Å; D543-N545 PolarHBondContact OD1-N 2.88Å; D543-N545 PolarHBondContact OD1-ND2 3.14Å; D543-N545 PolarHBondContact OD2-ND2 3.13Å; D543-H676 IonicContact OD2-CE1 2.67Å; D543-H676 PolarHBondContact OD2-CE1 2.85Å; D543-H676 VanDerWaalsContact OD2-CE1 3.25Å; D543-H676 IonicContact OD2-NE2 3.62Å
544L98.4Very high95.5Very high2 Ų219.5 Ų19.51%0.0111%0.107CC..  trans-92.9-6.3-179.6-54.1-169.7000112.9T491 L493 R503 F546 L561 I643 Y645T491-L544 HydrophobicContact CG2-CD2 3.56Å; L493-L544 WeakPolarHBondContact CB-O 3.29Å; L493-L544 HydrophobicContact CD1-CB 3.97Å; L493-L544 HydrophobicContact CD1-CD2 3.96Å; L493-L544 HydrophobicContact CD1-CG 4.49Å; L493-L544 HydrophobicContact CG-CB 4.4Å; L493-L544 HydrophobicContact CG-CD2 3.99Å; R503-L544 WeakPolarHBondContact CD-O 3.49Å; L544-F546 HydrophobicContact CB-CD1 3.72Å; L544-F546 HydrophobicContact CB-CE1 3.53Å; L544-F546 HydrophobicContact CB-CZ 4.27Å; L544-F546 HydrophobicContact CD1-CE1 3.79Å; L544-F546 HydrophobicContact CD1-CZ 3.89Å; L544-F546 HydrophobicContact CG-CE1 4.28Å; L544-F546 VanDerWaalsContact O-CD1 3.25Å; L544-F546 WeakPolarHBondContact O-CD1 3.34Å; L544-F546 PolarHBondContact O-N 3.11Å; L544-L561 HydrophobicContact CD1-CD2 4.39Å; L544-I643 PolarHBondContact N-O 3.33Å; L544-Y645 HydrophobicContact CB-CD2 3.8Å; L544-Y645 HydrophobicContact CB-CE2 4Å; L544-Y645 HydrophobicContact CD1-CD1 4.41Å; L544-Y645 HydrophobicContact CD1-CD2 3.48Å; L544-Y645 VanDerWaalsContact CD1-CD2 3.48Å; L544-Y645 HydrophobicContact CD1-CE2 4.02Å; L544-Y645 HydrophobicContact CD1-CG 3.7Å; L544-Y645 HydrophobicContact CG-CD2 3.54Å; L544-Y645 HydrophobicContact CG-CE2 4.2Å; L544-Y645 HydrophobicContact CG-CG 4.12Å
545N97.8Very high95.8Very high23 Ų2323.7 Ų23.712%0.12313%0.129CC..SBendtrans52.424.3178-83.7-82.4000115.6H492 L493 H494 A495 R503 D543H492-N545 PolarHBondContact CD2-ND2 2.98Å; H492-N545 VanDerWaalsContact CD2-ND2 3.26Å; H492-N545 PolarHBondContact NE2-ND2 3.28Å; H492-N545 VanDerWaalsContact NE2-ND2 3.11Å; L493-N545 PolarHBondContact O-ND2 2.87Å; H494-N545 WeakPolarHBondContact O-CB 3.18Å; A495-N545 WeakPolarHBondContact CA-OD1 3.35Å; A495-N545 HydrophobicContact CB-CB 4.42Å; A495-N545 VanDerWaalsContact CB-OD1 3.24Å; A495-N545 WeakPolarHBondContact CB-OD1 3.31Å; R503-N545 PolarHBondContact NH1-O 2.93Å; D543-N545 VanDerWaalsContact CG-ND2 3.32Å; D543-N545 PolarHBondContact OD1-N 2.88Å; D543-N545 PolarHBondContact OD1-ND2 3.14Å; D543-N545 PolarHBondContact OD2-ND2 3.13Å
546F97.6Very high96Very high0 Ų022.7 Ų22.70%012%0.123CC..  trans-140.5146.8171.375.5-102.7000108.1L493 L507 L544 D553 E556 F562 Y645L493-F546 HydrophobicContact CD1-CD1 4.45Å; L493-F546 HydrophobicContact CD1-CE1 4.31Å; L507-F546 HydrophobicContact CD1-CE1 3.85Å; L507-F546 HydrophobicContact CD1-CZ 4.23Å; L544-F546 HydrophobicContact CB-CD1 3.72Å; L544-F546 HydrophobicContact CB-CE1 3.53Å; L544-F546 HydrophobicContact CB-CZ 4.27Å; L544-F546 HydrophobicContact CD1-CE1 3.79Å; L544-F546 HydrophobicContact CD1-CZ 3.89Å; L544-F546 HydrophobicContact CG-CE1 4.28Å; L544-F546 VanDerWaalsContact O-CD1 3.25Å; L544-F546 WeakPolarHBondContact O-CD1 3.34Å; L544-F546 PolarHBondContact O-N 3.11Å; F546-D553 WeakPolarHBondContact CA-OD2 3.48Å; F546-D553 HydrophobicContact CB-CB 3.88Å; F546-E556 HydrophobicContact CB-CB 4.05Å; F546-E556 HydrophobicContact CB-CG 4.1Å; F546-E556 HydrophobicContact CD1-CB 3.6Å; F546-E556 HydrophobicContact CD1-CG 3.93Å; F546-E556 HydrophobicContact CD2-CB 3.48Å; F546-E556 VanDerWaalsContact CD2-CB 3.48Å; F546-E556 HydrophobicContact CD2-CG 4.43Å; F546-E556 HydrophobicContact CE1-CB 3.82Å; F546-E556 HydrophobicContact CE1-CG 4.47Å; F546-E556 HydrophobicContact CE2-CB 3.71Å; F546-E556 HydrophobicContact CG-CB 3.44Å; F546-E556 VanDerWaalsContact CG-CB 3.44Å; F546-E556 HydrophobicContact CG-CG 3.92Å; F546-E556 HydrophobicContact CZ-CB 3.88Å; F546-F562 AromaticContact CE2-CE2 3.9Å; F546-F562 HydrophobicContact CE2-CE2 3.9Å; F546-F562 AromaticContact CE2-CZ 3.88Å; F546-F562 HydrophobicContact CE2-CZ 3.88Å; F546-F562 AromaticContact CZ-CE2 3.74Å; F546-F562 HydrophobicContact CZ-CE2 3.74Å; F546-F562 AromaticContact CZ-CZ 3.72Å; F546-F562 HydrophobicContact CZ-CZ 3.72Å; F546-Y645 HydrophobicContact CE2-CE2 4.47Å; F546-Y645 WeakPolarHBondContact O-CE2 3.07Å; F546-Y645 PolarHBondContact O-OH 2.61Å
547D96.2Very high96.3Very high0 Ų023 Ų230%012%0.124CC..  trans-101.2168179.369.748.2000113.1C549 S550 D553 Q557 R641 R642 I643D547-C549 PolarHBondContact OD1-N 2.92Å; D547-S550 WeakPolarHBondContact OD1-CA 3.3Å; D547-S550 WeakPolarHBondContact OD1-CB 3.03Å; D547-S550 PolarHBondContact OD1-N 3.46Å; D547-S550 PolarHBondContact OD1-OG 3.36Å; D547-S550 WeakPolarHBondContact OD2-CB 3.08Å; D547-S550 PolarHBondContact OD2-OG 2.82Å; D547-D553 PolarHBondContact N-OD2 2.92Å; D547-Q557 VanDerWaalsContact O-CG 3.25Å; D547-Q557 WeakPolarHBondContact O-CG 3.47Å; D547-Q557 PolarHBondContact O-NE2 2.61Å; D547-R641 HydrophobicContact CB-CB 4.05Å; D547-R641 HydrophobicContact CB-CG 4.34Å; D547-R641 WeakPolarHBondContact OD2-CG 3.36Å; D547-R641 IonicContact OD2-CZ 2.9Å; D547-R641 IonicContact OD2-NE 2.96Å; D547-R641 PolarHBondContact OD2-NE 2.94Å; D547-R641 IonicContact OD2-NH2 3.28Å; D547-R642 WeakPolarHBondContact CA-O 3.02Å; D547-I643 HydrophobicContact CB-CG2 4.16Å
548N96.8Very high96.4Very high0 Ų028.3 Ų28.30%015%0.149CC..SBendtrans-105.936.3173.1-165.358.5000113R570 G572 G574 E575 D576 Y645N548-R570 PolarHBondContact OD1-NH1 2.91Å; N548-G572 PolarHBondContact ND2-O 2.86Å; N548-G572 PolarHBondContact OD1-O 2.79Å; N548-G574 CarbonylContact O-C 3.59Å; N548-G574 VanDerWaalsContact O-CA 3.3Å; N548-G574 WeakPolarHBondContact O-CA 3.17Å; N548-G574 PolarHBondContact OD1-N 3.3Å; N548-E575 PolarHBondContact ND2-O 3.49Å; N548-E575 PolarHBondContact O-N 2.85Å; N548-D576 WeakPolarHBondContact CB-OD1 3.18Å; N548-D576 PolarHBondContact ND2-OD1 2.82Å; N548-Y645 PolarHBondContact N-OH 2.82Å
549C92.2Very high96.4Very high49 Ų4928.9 Ų28.933%0.33115%0.152SC..SBendtrans-145-18.3-179.867.90000116D547D547-C549 PolarHBondContact OD1-N 2.92Å
550S91.6Very high96.4Very high14 Ų1432.3 Ų32.310%0.09817%0.173CC..  trans-87.9160.9179.577.10000112.5D547 D553 Q557D547-S550 WeakPolarHBondContact OD1-CA 3.3Å; D547-S550 WeakPolarHBondContact OD1-CB 3.03Å; D547-S550 PolarHBondContact OD1-N 3.46Å; D547-S550 PolarHBondContact OD1-OG 3.36Å; D547-S550 WeakPolarHBondContact OD2-CB 3.08Å; D547-S550 PolarHBondContact OD2-OG 2.82Å; S550-D553 WeakPolarHBondContact OG-CB 3.3Å; S550-D553 PolarHBondContact OG-N 3.46Å; S550-D553 PolarHBondContact OG-OD2 2.97Å; S550-Q557 PolarHBondContact O-NE2 2.77Å
551S90.4Very high96.3Very high74 Ų7432.2 Ų32.252%0.51717%0.172SC..SBendtrans-82.2-14.6172.556.20000114.4K621S551-K621 WeakPolarHBondContact OG-CE 3.49Å; S551-K621 PolarHBondContact OG-NZ 3.34Å
552E90.1Very high96.3Very high92 Ų9233.4 Ų33.443%0.4318%0.177SC..SBendtrans-82.3-40.7-176.5-53.6-39100.300110.4S500 K554 K621S500-E552 PolarHBondContact OG-O 3.41Å; E552-K554 PolarHBondContact O-N 3.25Å; E552-K554 VanDerWaalsContact O-N 3.1Å; E552-K621 WeakPolarHBondContact OE1-CE 3.29Å; E552-K621 IonicContact OE1-NZ 3.74Å; E552-K621 PolarHBondContact OE1-NZ 3.09Å; E552-K621 IonicContact OE2-NZ 2.8Å; E552-K621 PolarHBondContact OE2-NZ 3.4Å
553D94.6Very high96.2Very high2 Ų238.3 Ų38.31%0.01121%0.212CC..THydrogen-bonded Turntrans-80.316.2180-65.1-30000113.1R503 F546 D547 S550 L555 E556 Q557 R641R503-D553 IonicContact CZ-OD1 3.07Å; R503-D553 IonicContact NH2-OD1 3.92Å; R503-D553 PolarHBondContact NH2-OD1 3.37Å; F546-D553 WeakPolarHBondContact CA-OD2 3.48Å; F546-D553 HydrophobicContact CB-CB 3.88Å; D547-D553 PolarHBondContact N-OD2 2.92Å; S550-D553 WeakPolarHBondContact OG-CB 3.3Å; S550-D553 PolarHBondContact OG-N 3.46Å; S550-D553 PolarHBondContact OG-OD2 2.97Å; D553-L555 VanDerWaalsContact C-N 3.31Å; D553-L555 PolarHBondContact O-N 2.95Å; D553-E556 WeakPolarHBondContact CA-OE2 3.46Å; D553-E556 PolarHBondContact O-N 3.43Å; D553-Q557 WeakPolarHBondContact O-CG 3.02Å; D553-Q557 PolarHBondContact O-N 2.88Å; D553-R641 IonicContact OD2-NH2 2.71Å; D553-R641 PolarHBondContact OD2-NH2 3.05Å
554K95.5Very high96.1Very high110 Ų11041.4 Ų41.448%0.47823%0.226SC..Hα-helixtrans-61.7-32.4-172.6-180-180173.7-172.50113.8E552 Q558E552-K554 PolarHBondContact O-N 3.25Å; E552-K554 VanDerWaalsContact O-N 3.1Å; K554-Q558 WeakPolarHBondContact O-CG 3.29Å; K554-Q558 PolarHBondContact O-N 2.83Å
555L97.6Very high96.1Very high101 Ų10141.8 Ų41.853%0.52923%0.227SC..Hα-helixtrans-71.3-42-177.5-62.6177.9000110.4D553 Q558 H559D553-L555 VanDerWaalsContact C-N 3.31Å; D553-L555 PolarHBondContact O-N 2.95Å; L555-Q558 CarbonylContact O-C 3.02Å; L555-Q558 PolarHBondContact O-N 2.84Å; L555-H559 PolarHBondContact O-N 3.34Å
556E98.4Very high96.1Very high0 Ų044.8 Ų44.80%024%0.24CC..Hα-helixtrans-66.6-43.8175.6-53.793128.500110.9S500 R503 F546 D553 Q558 H559 F562S500-E556 VanDerWaalsContact CA-OE1 3.22Å; S500-E556 WeakPolarHBondContact CA-OE1 3.2Å; S500-E556 VanDerWaalsContact CB-CD 3.45Å; S500-E556 VanDerWaalsContact CB-OE1 3.23Å; S500-E556 WeakPolarHBondContact CB-OE1 3.46Å; S500-E556 WeakPolarHBondContact CB-OE2 3.32Å; S500-E556 PolarHBondContact OG-OE1 2.85Å; S500-E556 PolarHBondContact OG-OE2 2.79Å; R503-E556 HydrophobicContact CB-CG 3.86Å; R503-E556 IonicContact CZ-OE1 2.79Å; R503-E556 IonicContact NE-OE1 3.25Å; R503-E556 PolarHBondContact NE-OE1 2.71Å; R503-E556 IonicContact NH2-OE1 3.94Å; R503-E556 PolarHBondContact NH2-OE1 3.31Å; F546-E556 HydrophobicContact CB-CB 4.05Å; F546-E556 HydrophobicContact CB-CG 4.1Å; F546-E556 HydrophobicContact CD1-CB 3.6Å; F546-E556 HydrophobicContact CD1-CG 3.93Å; F546-E556 HydrophobicContact CD2-CB 3.48Å; F546-E556 VanDerWaalsContact CD2-CB 3.48Å; F546-E556 HydrophobicContact CD2-CG 4.43Å; F546-E556 HydrophobicContact CE1-CB 3.82Å; F546-E556 HydrophobicContact CE1-CG 4.47Å; F546-E556 HydrophobicContact CE2-CB 3.71Å; F546-E556 HydrophobicContact CG-CB 3.44Å; F546-E556 VanDerWaalsContact CG-CB 3.44Å; F546-E556 HydrophobicContact CG-CG 3.92Å; F546-E556 HydrophobicContact CZ-CB 3.88Å; D553-E556 WeakPolarHBondContact CA-OE2 3.46Å; D553-E556 PolarHBondContact O-N 3.43Å; E556-Q558 PolarHBondContact O-N 3.4Å; E556-H559 WeakPolarHBondContact O-CB 3.27Å; E556-H559 PolarHBondContact O-N 2.9Å; E556-F562 WeakPolarHBondContact O-CE2 3.4Å
557Q98Very high96.1Very high6 Ų645.5 Ų45.53%0.02824%0.243CC..Hα-helixtrans-54.9-34172.5-70.816414.200112.6D547 S550 D553 R570 P573 G574D547-Q557 VanDerWaalsContact O-CG 3.25Å; D547-Q557 WeakPolarHBondContact O-CG 3.47Å; D547-Q557 PolarHBondContact O-NE2 2.61Å; S550-Q557 PolarHBondContact O-NE2 2.77Å; D553-Q557 WeakPolarHBondContact O-CG 3.02Å; D553-Q557 PolarHBondContact O-N 2.88Å; Q557-R570 VanDerWaalsContact O-CZ 3.26Å; Q557-R570 PolarHBondContact O-NH1 3.14Å; Q557-R570 PolarHBondContact O-NH2 3.3Å; Q557-P573 HydrophobicContact CB-CB 4.12Å; Q557-P573 WeakPolarHBondContact O-CB 3.49Å; Q557-G574 VanDerWaalsContact OE1-CA 3.23Å
558Q98.2Very high96.1Very high112 Ų11245.7 Ų45.752%0.52324%0.244SC..THydrogen-bonded Turntrans-92.56.4-179.5-66.6-175.1-18.700113.6K554 L555 E556 P573K554-Q558 WeakPolarHBondContact O-CG 3.29Å; K554-Q558 PolarHBondContact O-N 2.83Å; L555-Q558 CarbonylContact O-C 3.02Å; L555-Q558 PolarHBondContact O-N 2.84Å; E556-Q558 PolarHBondContact O-N 3.4Å; Q558-P573 HydrophobicContact CG-CB 3.76Å; Q558-P573 HydrophobicContact CG-CG 4.35Å
559H98.6Very high96.2Very high17 Ų1745.7 Ų45.78%0.07924%0.244CC..  trans-66.1146.9-177.1-160.6-94.5000113.4C504 L507 D508 L555 E556 L561 F562C504-H559 PolarHBondContact O-NE2 2.99Å; L507-H559 WeakPolarHBondContact CB-CE1 3.39Å; L507-H559 WeakPolarHBondContact CB-ND1 3.29Å; L507-H559 HydrophobicContact CD1-CB 3.83Å; D508-H559 IonicContact OD1-CE1 3.67Å; D508-H559 IonicContact OD1-NE2 2.65Å; D508-H559 PolarHBondContact OD1-NE2 2.9Å; L555-H559 PolarHBondContact O-N 3.34Å; E556-H559 WeakPolarHBondContact O-CB 3.27Å; E556-H559 PolarHBondContact O-N 2.9Å; H559-L561 HydrophobicContact CB-CB 4.46Å; H559-L561 WeakPolarHBondContact ND1-CB 3.26Å; H559-L561 PolarHBondContact ND1-N 3.32Å; H559-L561 VanDerWaalsContact ND1-N 3.18Å; H559-L561 PolarHBondContact O-N 2.95Å; H559-L561 VanDerWaalsContact O-N 3.07Å; H559-F562 PolarHBondContact O-N 2.99Å; H559-F562 VanDerWaalsContact O-N 3.14Å
560T97.8Very high96.4Very high72 Ų7245.5 Ų45.544%0.44224%0.237SC..THydrogen-bonded Turntrans-60.7-17.3178.754.20000113.9F562 S563 Q564T560-F562 PolarHBondContact O-N 2.76Å; T560-S563 WeakPolarHBondContact O-CB 3.39Å; T560-S563 PolarHBondContact O-N 3.36Å; T560-Q564 PolarHBondContact O-N 3.28Å
561L98.1Very high96.6Very high0 Ų050.1 Ų50.10%026%0.26CS..Hα-helixtrans-47.8-48.7169.8176.675.9000110.7L507 L510 L511 I540 L544 H559 S563 Q564 Y565 L647L507-L561 HydrophobicContact CD1-CD2 4.47Å; L507-L561 HydrophobicContact CD2-CD2 3.87Å; L510-L561 HydrophobicContact CD2-CD1 4.37Å; L511-L561 HydrophobicContact CD2-CD1 3.74Å; L511-L561 HydrophobicContact CG-CD1 4.38Å; I540-L561 HydrophobicContact CD1-CD1 3.74Å; L544-L561 HydrophobicContact CD1-CD2 4.39Å; H559-L561 HydrophobicContact CB-CB 4.46Å; H559-L561 WeakPolarHBondContact ND1-CB 3.26Å; H559-L561 PolarHBondContact ND1-N 3.32Å; H559-L561 VanDerWaalsContact ND1-N 3.18Å; H559-L561 PolarHBondContact O-N 2.95Å; H559-L561 VanDerWaalsContact O-N 3.07Å; L561-S563 PolarHBondContact O-N 2.89Å; L561-S563 VanDerWaalsContact O-N 3.17Å; L561-Q564 PolarHBondContact O-N 2.79Å; L561-Q564 VanDerWaalsContact O-N 3.12Å; L561-Y565 HydrophobicContact CD1-CD2 4.07Å; L561-Y565 PolarHBondContact O-N 2.78Å; L561-L647 HydrophobicContact CD1-CD1 4.3Å; L561-L647 HydrophobicContact CD2-CD1 3.63Å; L561-L647 HydrophobicContact CG-CD1 3.97Å
562F98.1Very high96.9Very high26 Ų2647.3 Ų47.311%0.11424%0.242CC..Hα-helixtrans-750.3-177.7-63.3-72000113.9F546 E556 H559 T560 Y565 D567 Y645 L647F546-F562 AromaticContact CE2-CE2 3.9Å; F546-F562 HydrophobicContact CE2-CE2 3.9Å; F546-F562 AromaticContact CE2-CZ 3.88Å; F546-F562 HydrophobicContact CE2-CZ 3.88Å; F546-F562 AromaticContact CZ-CE2 3.74Å; F546-F562 HydrophobicContact CZ-CE2 3.74Å; F546-F562 AromaticContact CZ-CZ 3.72Å; F546-F562 HydrophobicContact CZ-CZ 3.72Å; E556-F562 WeakPolarHBondContact O-CE2 3.4Å; H559-F562 PolarHBondContact O-N 2.99Å; H559-F562 VanDerWaalsContact O-N 3.14Å; T560-F562 PolarHBondContact O-N 2.76Å; F562-Y565 WeakPolarHBondContact CA-O 3.3Å; F562-D567 HydrophobicContact CD1-CB 4.23Å; F562-D567 HydrophobicContact CE1-CB 4.18Å; F562-Y645 HydrophobicContact CE1-CD1 4.38Å; F562-Y645 HydrophobicContact CE1-CE1 4.19Å; F562-Y645 HydrophobicContact CZ-CE1 4.1Å; F562-L647 HydrophobicContact CE1-CD1 4.39Å; F562-L647 HydrophobicContact CE1-CD2 4.05Å
563S95.4Very high97.3Very high105 Ų10546 Ų4673%0.73424%0.242SC*.Hα-helixtrans-95.4-27.2168.7-52.80000112.5T560 L561T560-S563 WeakPolarHBondContact O-CB 3.39Å; T560-S563 PolarHBondContact O-N 3.36Å; L561-S563 PolarHBondContact O-N 2.89Å; L561-S563 VanDerWaalsContact O-N 3.17Å
564Q96.1Very high97.3Very high65 Ų6547 Ų4730%0.30425%0.253SS..Hα-helixtrans-96.3-30.5177.9-66.2177.818.100112.8T560 L561T560-Q564 PolarHBondContact O-N 3.28Å; L561-Q564 PolarHBondContact O-N 2.79Å; L561-Q564 VanDerWaalsContact O-N 3.12Å
565Y98.1Very high97.3Very high9 Ų948 Ų484%0.03526%0.259CS..EExtended strand (participates in β ladder)trans-125.1129.9179.5-64.7-99.2000110.6L511 R518 D538 I540 L561 F562 Y648 G649L511-Y565 HydrophobicContact CD2-CD2 4.11Å; L511-Y565 HydrophobicContact CD2-CE2 3.77Å; R518-Y565 PolarHBondContact NH1-OH 2.9Å; D538-Y565 HydrophobicContact CB-CE1 4.45Å; D538-Y565 WeakPolarHBondContact OD1-CE1 3.42Å; D538-Y565 PolarHBondContact OD1-OH 3.11Å; I540-Y565 HydrophobicContact CD1-CD1 3.83Å; I540-Y565 HydrophobicContact CD1-CD2 3.69Å; I540-Y565 HydrophobicContact CD1-CE1 3.66Å; I540-Y565 HydrophobicContact CD1-CE2 3.5Å; I540-Y565 HydrophobicContact CD1-CG 3.85Å; I540-Y565 VanDerWaalsContact CD1-CZ 3.47Å; I540-Y565 HydrophobicContact CG1-CD1 3.87Å; I540-Y565 HydrophobicContact CG1-CE1 3.62Å; I540-Y565 HydrophobicContact CG1-CE2 4.39Å; I540-Y565 HydrophobicContact CG1-CG 4.37Å; L561-Y565 HydrophobicContact CD1-CD2 4.07Å; L561-Y565 PolarHBondContact O-N 2.78Å; F562-Y565 WeakPolarHBondContact CA-O 3.3Å; Y565-Y648 CarbonylContact C-O 3.56Å; Y565-Y648 WeakPolarHBondContact CA-O 3.34Å; Y565-G649 VanDerWaalsContact CD1-N 3.31Å
566K97.6Very high97.2Very high87 Ų8744.9 Ų44.938%0.37824%0.243SC..EExtended strand (participates in β ladder)trans-87.7133.5-176.7-61.8173.8-169.41730110.2L647 Y648 D650K566-L647 VanDerWaalsContact O-CA 3.31Å; K566-L647 WeakPolarHBondContact O-CA 3.23Å; K566-Y648 HydrophobicContact CB-CD1 4.2Å; K566-Y648 HydrophobicContact CB-CE1 3.68Å; K566-Y648 HydrophobicContact CB-CE2 4.26Å; K566-Y648 HydrophobicContact CD-CE2 3.91Å; K566-Y648 PolarHBondContact N-O 3.17Å; K566-Y648 WeakPolarHBondContact O-CD1 3.14Å; K566-Y648 PolarHBondContact O-N 3.14Å; K566-Y648 VanDerWaalsContact O-N 3.13Å; K566-D650 VanDerWaalsContact CE-OD1 3.27Å; K566-D650 WeakPolarHBondContact CE-OD1 3.33Å; K566-D650 WeakPolarHBondContact CE-OD2 3.47Å; K566-D650 IonicContact NZ-OD1 3.71Å; K566-D650 PolarHBondContact NZ-OD1 3.13Å; K566-D650 IonicContact NZ-OD2 3.18Å; K566-D650 PolarHBondContact NZ-OD2 3Å
567D98.1Very high97.1Very high14 Ų1446.2 Ų46.28%0.07525%0.249CC..  trans-98.1114.5172.3-179.6-13000109.5F562 C569 R570 R642 Y645 L647F562-D567 HydrophobicContact CD1-CB 4.23Å; F562-D567 HydrophobicContact CE1-CB 4.18Å; D567-C569 PolarHBondContact O-N 3.08Å; D567-C569 WeakPolarHBondContact OD1-CB 3.11Å; D567-C569 PolarHBondContact OD1-N 3.08Å; D567-R570 HydrophobicContact CB-CB 3.68Å; D567-R570 PolarHBondContact O-N 3.47Å; D567-R642 IonicContact OD1-CZ 3.3Å; D567-R642 IonicContact OD1-NH1 3.7Å; D567-R642 PolarHBondContact OD1-NH1 2.73Å; D567-R642 IonicContact OD1-NH2 2.87Å; D567-R642 IonicContact OD2-CZ 3.94Å; D567-R642 VanDerWaalsContact OD2-CZ 3.3Å; D567-R642 IonicContact OD2-NH1 2.67Å; D567-R642 PolarHBondContact OD2-NH1 2.87Å; D567-R642 IonicContact OD2-NH2 2.71Å; D567-R642 PolarHBondContact OD2-NH2 3.22Å; D567-Y645 WeakPolarHBondContact OD2-CD1 3.41Å; D567-Y645 VanDerWaalsContact OD2-CE1 3.26Å; D567-Y645 WeakPolarHBondContact OD2-CE1 3.31Å; D567-L647 HydrophobicContact CB-CD2 3.54Å
568P97.3Very high96.9Very high4 Ų451.2 Ų51.23%0.02628%0.282CS..THydrogen-bonded Turntrans-55.4-30.2178.4-28.937.6000115.2F375 K577 W579 I646 Y648 I661 F664 M681F375-P568 HydrophobicContact CZ-CB 4.27Å; P568-K577 WeakPolarHBondContact O-CD 3.22Å; P568-K577 WeakPolarHBondContact O-CE 3.43Å; P568-K577 PolarHBondContact O-NZ 3.31Å; P568-W579 WeakPolarHBondContact O-CZ2 3.32Å; P568-I646 VanDerWaalsContact CD-O 3.3Å; P568-I646 WeakPolarHBondContact CD-O 3.27Å; P568-Y648 HydrophobicContact CG-CD1 4.44Å; P568-Y648 HydrophobicContact CG-CE1 4.23Å; P568-I661 HydrophobicContact CB-CD1 3.85Å; P568-I661 HydrophobicContact CG-CD1 3.8Å; P568-F664 HydrophobicContact CB-CD2 3.59Å; P568-F664 HydrophobicContact CB-CE2 3.78Å; P568-F664 HydrophobicContact CB-CG 4.39Å; P568-F664 HydrophobicContact CG-CD2 3.78Å; P568-F664 HydrophobicContact CG-CE2 3.76Å; P568-M681 HydrophobicContact CG-SD 3.74Å
569C97.7Very high96.7Very high0 Ų048 Ų480%027%0.265CS..THydrogen-bonded Turntrans-87.9-7.2-174.8-71.20000114D567 K577 W579 A580 R642 F664D567-C569 PolarHBondContact O-N 3.08Å; D567-C569 WeakPolarHBondContact OD1-CB 3.11Å; D567-C569 PolarHBondContact OD1-N 3.08Å; C569-K577 WeakPolarHBondContact O-CB 3.35Å; C569-K577 WeakPolarHBondContact O-CG 3.34Å; C569-K577 PolarHBondContact O-N 2.93Å; C569-W579 HydrophobicContact CB-CH2 4.33Å; C569-W579 WeakPolarHBondContact SG-CH2 3.05Å; C569-W579 VanDerWaalsContact SG-CZ3 3.52Å; C569-A580 HydrophobicContact CB-CB 3.74Å; C569-R642 VanDerWaalsContact CB-CZ 3.43Å; C569-F664 WeakPolarHBondContact SG-CE1 3.16Å; C569-F664 WeakPolarHBondContact SG-CZ 3.47Å
570R97.1Very high96.6Very high45 Ų4547.3 Ų47.317%0.1726%0.262CS..EExtended strand (participates in β ladder)trans-99.1139.1-168.6179.4168162.1131-13.6112.3N548 Q557 D567 G572N548-R570 PolarHBondContact OD1-NH1 2.91Å; Q557-R570 VanDerWaalsContact O-CZ 3.26Å; Q557-R570 PolarHBondContact O-NH1 3.14Å; Q557-R570 PolarHBondContact O-NH2 3.3Å; D567-R570 HydrophobicContact CB-CB 3.68Å; D567-R570 PolarHBondContact O-N 3.47Å; R570-G572 WeakPolarHBondContact CG-O 3.31Å
571L96Very high96.6Very high112 Ų11244 Ų4459%0.58624%0.242SC*.EExtended strand (participates in β ladder)trans-95.9-41.1161.9-68.1175000110.6E575 K577L571-E575 HydrophobicContact CB-CB 4.34Å; L571-E575 PolarHBondContact N-O 2.8Å; L571-K577 HydrophobicContact CD2-CG 3.66Å; L571-K577 HydrophobicContact CG-CB 4.44Å; L571-K577 HydrophobicContact CG-CG 3.64Å
572G96.9Very high96.6Very high14 Ų1444.1 Ų44.114%0.14424%0.243CC..EExtended strand (participates in β ladder)trans-167.1-179.8-178.200000112.8N548 R570 G574 E575N548-G572 PolarHBondContact ND2-O 2.86Å; N548-G572 PolarHBondContact OD1-O 2.79Å; R570-G572 WeakPolarHBondContact CG-O 3.31Å; G572-G574 PolarHBondContact O-N 2.9Å; G572-E575 PolarHBondContact N-O 2.8Å; G572-E575 PolarHBondContact O-N 3.39Å; G572-E575 VanDerWaalsContact O-O 3.06Å
573P97.5Very high96.6Very high65 Ų6542.9 Ų42.942%0.42224%0.237SC..THydrogen-bonded Turntrans-63.9116.3175.127.3-33.9000110.6Q557 Q558 E575Q557-P573 HydrophobicContact CB-CB 4.12Å; Q557-P573 WeakPolarHBondContact O-CB 3.49Å; Q558-P573 HydrophobicContact CG-CB 3.76Å; Q558-P573 HydrophobicContact CG-CG 4.35Å; P573-E575 VanDerWaalsContact C-N 3.28Å
574G95.4Very high96.7Very high24 Ų2439.1 Ų39.125%0.24721%0.209CC..THydrogen-bonded Turntrans79.77.3-175.600000114.3N548 Q557 G572N548-G574 CarbonylContact O-C 3.59Å; N548-G574 VanDerWaalsContact O-CA 3.3Å; N548-G574 WeakPolarHBondContact O-CA 3.17Å; N548-G574 PolarHBondContact OD1-N 3.3Å; Q557-G574 VanDerWaalsContact OE1-CA 3.23Å; G572-G574 PolarHBondContact O-N 2.9Å
575E95.6Very high96.7Very high130 Ų13036.4 Ų36.461%0.60720%0.196SC*.EExtended strand (participates in β ladder)trans-131.2104-179.8-65.9-170.1174.500111.4N548 L571 G572 P573N548-E575 PolarHBondContact ND2-O 3.49Å; N548-E575 PolarHBondContact O-N 2.85Å; L571-E575 HydrophobicContact CB-CB 4.34Å; L571-E575 PolarHBondContact N-O 2.8Å; G572-E575 PolarHBondContact N-O 2.8Å; G572-E575 PolarHBondContact O-N 3.39Å; G572-E575 VanDerWaalsContact O-O 3.06Å; P573-E575 VanDerWaalsContact C-N 3.28Å
576D96.2Very high96.5Very high36 Ų3638.7 Ų38.719%0.19321%0.209CC..EExtended strand (participates in β ladder)trans-85.2152.9170.3-89.3-0.9000112.4N548 A580 R642N548-D576 WeakPolarHBondContact CB-OD1 3.18Å; N548-D576 PolarHBondContact ND2-OD1 2.82Å; D576-A580 HydrophobicContact CB-CB 4.09Å; D576-R642 IonicContact OD1-CZ 2.73Å; D576-R642 IonicContact OD1-NE 3.5Å; D576-R642 IonicContact OD1-NH2 2.65Å; D576-R642 PolarHBondContact OD1-NH2 3.44Å; D576-R642 IonicContact OD2-CZ 3.6Å; D576-R642 IonicContact OD2-NE 3.73Å; D576-R642 PolarHBondContact OD2-NE 2.81Å; D576-R642 IonicContact OD2-NH2 3.57Å
577K95.8Very high96.3Very high27 Ų2736.3 Ų36.312%0.11720%0.203CC..  trans-63.3149.3173.6-73.5171.2166.7-167.60110.8E373 P568 C569 L571 W579 A580E373-K577 VanDerWaalsContact CD-NZ 3.28Å; E373-K577 WeakPolarHBondContact OE1-CD 3.35Å; E373-K577 WeakPolarHBondContact OE1-CE 3.47Å; E373-K577 IonicContact OE1-NZ 3.35Å; E373-K577 PolarHBondContact OE1-NZ 3.48Å; E373-K577 IonicContact OE2-NZ 3.48Å; E373-K577 PolarHBondContact OE2-NZ 3.03Å; P568-K577 WeakPolarHBondContact O-CD 3.22Å; P568-K577 WeakPolarHBondContact O-CE 3.43Å; P568-K577 PolarHBondContact O-NZ 3.31Å; C569-K577 WeakPolarHBondContact O-CB 3.35Å; C569-K577 WeakPolarHBondContact O-CG 3.34Å; C569-K577 PolarHBondContact O-N 2.93Å; L571-K577 HydrophobicContact CD2-CG 3.66Å; L571-K577 HydrophobicContact CG-CB 4.44Å; L571-K577 HydrophobicContact CG-CG 3.64Å; K577-W579 HydrophobicContact CB-CZ2 4.48Å; K577-W579 HydrophobicContact CD-CZ2 3.67Å; K577-W579 PolarHBondContact O-N 2.85Å; K577-A580 WeakPolarHBondContact O-CB 3.49Å; K577-A580 PolarHBondContact O-N 3.07Å
578P93.7Very high95.9Very high112 Ų11239.3 Ų39.373%0.72723%0.225SC*.THydrogen-bonded Turntrans-58.9-23.5-174.4-26.635.3000115.9N639P578-N639 PolarHBondContact O-ND2 3.49Å; P578-N639 VanDerWaalsContact O-ND2 3.07Å
579W94.4Very high95.6Very high44 Ų4439.3 Ų39.317%0.16723%0.226CC..THydrogen-bonded Turntrans-91.6-13.417860.4-101.2000114E373 F375 H377 P568 C569 K577 F664 F666E373-W579 PolarHBondContact OE1-NE1 2.84Å; F375-W579 HydrophobicContact CE2-CH2 4.12Å; F375-W579 HydrophobicContact CE2-CZ2 4.02Å; F375-W579 HydrophobicContact CZ-CH2 4.21Å; F375-W579 AromaticContact CZ-CZ2 3.8Å; F375-W579 HydrophobicContact CZ-CZ2 3.8Å; H377-W579 HydrophobicContact CB-CD2 4.05Å; H377-W579 HydrophobicContact CB-CE3 3.85Å; H377-W579 HydrophobicContact CB-CH2 4.37Å; H377-W579 HydrophobicContact CB-CZ3 4.03Å; H377-W579 AromaticContact CD2-CD1 3.67Å; H377-W579 AromaticContact CD2-CD2 3.8Å; H377-W579 AromaticContact CD2-CE2 3.82Å; H377-W579 AromaticContact CD2-CG 3.75Å; H377-W579 AromaticContact CD2-NE1 3.72Å; H377-W579 AromaticContact CE1-CD1 3.92Å; H377-W579 AromaticContact CE1-CG 3.64Å; H377-W579 AromaticContact CG-CD2 3.68Å; H377-W579 AromaticContact CG-CE3 3.94Å; H377-W579 AromaticContact CG-CG 3.84Å; H377-W579 AromaticContact ND1-CG 3.77Å; H377-W579 AromaticContact NE2-CD1 3.47Å; H377-W579 AromaticContact NE2-CG 3.64Å; H377-W579 AromaticContact NE2-NE1 3.97Å; P568-W579 WeakPolarHBondContact O-CZ2 3.32Å; C569-W579 HydrophobicContact CB-CH2 4.33Å; C569-W579 WeakPolarHBondContact SG-CH2 3.05Å; C569-W579 VanDerWaalsContact SG-CZ3 3.52Å; K577-W579 HydrophobicContact CB-CZ2 4.48Å; K577-W579 HydrophobicContact CD-CZ2 3.67Å; K577-W579 PolarHBondContact O-N 2.85Å; W579-F664 HydrophobicContact CH2-CB 4.37Å; W579-F664 HydrophobicContact CH2-CD1 4.03Å; W579-F664 HydrophobicContact CH2-CG 4.19Å; W579-F664 AromaticContact CZ3-CD1 3.74Å; W579-F664 HydrophobicContact CZ3-CD1 3.74Å; W579-F664 HydrophobicContact CZ3-CE1 4.27Å; W579-F664 HydrophobicContact CZ3-CG 4.32Å; W579-F666 HydrophobicContact CE3-CE2 4.12Å; W579-F666 AromaticContact CZ3-CE2 3.95Å; W579-F666 HydrophobicContact CZ3-CE2 3.95Å; W579-F666 HydrophobicContact CZ3-CZ 4.47Å
580A96.6Very high95.3Very high2 Ų239.7 Ų39.72%0.01723%0.227CC..  trans-67.9146.3179.300000110.7C569 D576 K577 N639 F666C569-A580 HydrophobicContact CB-CB 3.74Å; D576-A580 HydrophobicContact CB-CB 4.09Å; K577-A580 WeakPolarHBondContact O-CB 3.49Å; K577-A580 PolarHBondContact O-N 3.07Å; A580-N639 VanDerWaalsContact O-CB 3.23Å; A580-N639 WeakPolarHBondContact O-CB 3.25Å; A580-N639 PolarHBondContact O-ND2 3Å; A580-F666 HydrophobicContact CB-CZ 4.5Å
581L96.4Very high95.1Very high4 Ų439 Ų392%0.02123%0.225CC..  trans-123.5142-168.9-173.163.6000110.3I379 M605 R611 L615 N639 R642 F666 L677I379-L581 HydrophobicContact CD1-CD2 3.98Å; I379-L581 HydrophobicContact CG1-CD2 4.09Å; L581-M605 HydrophobicContact CD1-SD 4.45Å; L581-M605 HydrophobicContact CD2-CB 4.02Å; L581-M605 HydrophobicContact CD2-CG 4.27Å; L581-M605 HydrophobicContact CD2-SD 4.33Å; L581-R611 HydrophobicContact CD1-CG 3.95Å; L581-L615 HydrophobicContact CD1-CD1 3.74Å; L581-L615 HydrophobicContact CG-CD1 4.32Å; L581-N639 HydrophobicContact CD1-CB 4.47Å; L581-R642 WeakPolarHBondContact O-CB 3.22Å; L581-R642 WeakPolarHBondContact O-CD 3.43Å; L581-R642 WeakPolarHBondContact O-CG 3.21Å; L581-F666 HydrophobicContact CB-CD1 3.87Å; L581-F666 HydrophobicContact CB-CD2 3.7Å; L581-F666 HydrophobicContact CB-CE1 3.87Å; L581-F666 HydrophobicContact CB-CE2 3.69Å; L581-F666 HydrophobicContact CB-CG 3.79Å; L581-F666 HydrophobicContact CB-CZ 3.79Å; L581-F666 HydrophobicContact CD2-CB 3.83Å; L581-F666 HydrophobicContact CD2-CD1 4.42Å; L581-F666 HydrophobicContact CD2-CD2 4.32Å; L581-F666 HydrophobicContact CD2-CG 3.95Å; L581-F666 HydrophobicContact CG-CG 4.43Å; L581-F666 VanDerWaalsContact N-CZ 3.25Å; L581-F666 WeakPolarHBondContact O-CE1 3.12Å; L581-L677 HydrophobicContact CD2-CD1 3.51Å; L581-L677 HydrophobicContact CG-CD1 4.16Å
582G97.8Very high94.9Very high1 Ų136.9 Ų36.91%0.0121%0.214CC..  trans-63.9141.6167.500000111.1L615 N639 R641G582-L615 VanDerWaalsContact O-CD2 3.27Å; G582-L615 WeakPolarHBondContact O-CD2 3.32Å; G582-N639 WeakPolarHBondContact CA-O 3.47Å; G582-N639 PolarHBondContact N-O 2.67Å; G582-R641 CarbonylContact C-O 3.52Å; G582-R641 VanDerWaalsContact CA-C 3.42Å; G582-R641 WeakPolarHBondContact CA-O 3.48Å
583T98.4Very high94.6Very high0 Ų041 Ų410%023%0.233CC..  trans-103.5-21.5-173.755.20000112.6R641 R642 I643 D644 F666 H676 L677 V679T583-R641 PolarHBondContact N-O 3.48Å; T583-R642 HydrophobicContact CG2-CG 4.09Å; T583-I643 PolarHBondContact OG1-N 2.62Å; T583-D644 WeakPolarHBondContact CB-OD2 3.48Å; T583-D644 HydrophobicContact CG2-CB 4.09Å; T583-D644 PolarHBondContact OG1-N 3.25Å; T583-D644 VanDerWaalsContact OG1-N 3.11Å; T583-D644 PolarHBondContact OG1-OD2 3.45Å; T583-F666 HydrophobicContact CG2-CD1 4.09Å; T583-F666 HydrophobicContact CG2-CE1 4.05Å; T583-H676 CarbonylContact O-C 3.57Å; T583-H676 VanDerWaalsContact O-CA 3.32Å; T583-H676 WeakPolarHBondContact O-CA 3.44Å; T583-L677 PolarHBondContact O-N 3.38Å; T583-V679 HydrophobicContact CG2-CG2 3.63Å
584L97.6Very high94.2Very high27 Ų2743.1 Ų43.114%0.14124%0.241CC..BIsolated β-bridgetrans-85117.1176.7-174.763.5000111.4L615 V616 R641 I643L584-L615 WeakPolarHBondContact O-CD2 3.37Å; L584-V616 HydrophobicContact CB-CB 4.34Å; L584-V616 HydrophobicContact CB-CG2 4.49Å; L584-V616 HydrophobicContact CD2-CB 3.87Å; L584-V616 HydrophobicContact CD2-CG1 4.07Å; L584-V616 HydrophobicContact CD2-CG2 3.85Å; L584-V616 HydrophobicContact CG-CB 3.99Å; L584-V616 HydrophobicContact CG-CG2 3.73Å; L584-V616 PolarHBondContact O-N 2.8Å; L584-R641 PolarHBondContact N-O 3.37Å; L584-I643 HydrophobicContact CB-CD1 4.05Å; L584-I643 HydrophobicContact CB-CG1 4.39Å; L584-I643 HydrophobicContact CD1-CD1 4.4Å; L584-I643 HydrophobicContact CD2-CD1 4.1Å; L584-I643 HydrophobicContact CG-CD1 4.42Å
585L96.7Very high94Very high7 Ų742.2 Ų42.24%0.03723%0.231CC..BIsolated β-bridgetrans-80.8149.8174.4-59.5167.7000110.5P587 L590 L601 Y614 L615 D675 L677L585-P587 VanDerWaalsContact O-CD 3.24Å; L585-P587 WeakPolarHBondContact O-CD 3.24Å; L585-L590 HydrophobicContact CB-CD2 3.98Å; L585-L590 HydrophobicContact CD1-CD2 3.82Å; L585-L601 HydrophobicContact CD1-CD2 4.4Å; L585-L601 HydrophobicContact CD2-CD1 4.16Å; L585-Y614 CarbonylContact C-O 3.59Å; L585-Y614 VanDerWaalsContact CA-O 3.27Å; L585-Y614 WeakPolarHBondContact CA-O 3.48Å; L585-L615 HydrophobicContact CD2-CD2 3.93Å; L585-D675 VanDerWaalsContact CB-O 3.24Å; L585-D675 WeakPolarHBondContact CB-O 3.34Å; L585-D675 PolarHBondContact N-O 3.26Å; L585-L677 HydrophobicContact CD1-CD2 4.34Å; L585-L677 HydrophobicContact CD2-CD2 4.03Å; L585-L677 HydrophobicContact CD2-CG 4.2Å; L585-L677 HydrophobicContact CG-CD2 4.42Å; L585-L677 HydrophobicContact CG-CG 4.48Å
586D94.5Very high93.7Very high58 Ų5838.7 Ų38.731%0.3122%0.22SC..PPolyproline II helixtrans-69.4117.4168.2-174.7-42000109.2S588 G589 Y614D586-S588 PolarHBondContact O-N 3.33Å; D586-S588 VanDerWaalsContact O-N 3.09Å; D586-S588 VanDerWaalsContact OD1-CB 3.24Å; D586-S588 WeakPolarHBondContact OD1-CB 3.42Å; D586-S588 PolarHBondContact OD1-N 2.78Å; D586-S588 PolarHBondContact OD1-OG 3.15Å; D586-G589 PolarHBondContact O-N 3.45Å; D586-Y614 PolarHBondContact N-O 3.19Å
587P92.5Very high93.7Very high37 Ų3738.6 Ų38.624%0.2422%0.222CC..G310 helixtrans-59.8-25.9-176.6-27.237.2000113.8N146 L585 G589 L590 D675N146-P587 HydrophobicContact CB-CB 3.98Å; N146-P587 VanDerWaalsContact CB-O 3.31Å; N146-P587 WeakPolarHBondContact CB-O 3.46Å; N146-P587 PolarHBondContact ND2-O 3.25Å; L585-P587 VanDerWaalsContact O-CD 3.24Å; L585-P587 WeakPolarHBondContact O-CD 3.24Å; P587-G589 VanDerWaalsContact C-N 3.34Å; P587-G589 PolarHBondContact O-N 3.46Å; P587-L590 HydrophobicContact CB-CD1 4.33Å; P587-L590 WeakPolarHBondContact O-CG 3.47Å; P587-D675 HydrophobicContact CG-CB 4.4Å
588S90.3Very high93.8Very high77 Ų7738.2 Ų38.254%0.53822%0.223SC..G310 helixtrans-66.5-33.9-175.269.20000113.4S42 D586S42-S588 PolarHBondContact OG-O 3.27Å; D586-S588 PolarHBondContact O-N 3.33Å; D586-S588 VanDerWaalsContact O-N 3.09Å; D586-S588 VanDerWaalsContact OD1-CB 3.24Å; D586-S588 WeakPolarHBondContact OD1-CB 3.42Å; D586-S588 PolarHBondContact OD1-N 2.78Å; D586-S588 PolarHBondContact OD1-OG 3.15Å
589G90.5Very high94Very high4 Ų436.7 Ų36.74%0.04121%0.206CC..G310 helixtrans-92.2-2.3-176.800000115.9D586 P587 Y591 D592 V595D586-G589 PolarHBondContact O-N 3.45Å; P587-G589 VanDerWaalsContact C-N 3.34Å; P587-G589 PolarHBondContact O-N 3.46Å; G589-Y591 PolarHBondContact O-N 2.76Å; G589-D592 WeakPolarHBondContact CA-OD2 3.27Å; G589-D592 WeakPolarHBondContact O-CB 3.21Å; G589-D592 PolarHBondContact O-N 2.96Å; G589-V595 WeakPolarHBondContact O-CG2 3.39Å
590L92Very high94.1Very high7 Ų736.1 Ų36.14%0.03721%0.209CC..THydrogen-bonded Turntrans-54.7-18.6-172.2-67.3174000116.5N146 L147 L585 P587 D675N146-L590 HydrophobicContact CB-CD1 4.48Å; L147-L590 HydrophobicContact CD2-CD1 4.16Å; L147-L590 HydrophobicContact CG-CD1 4.34Å; L585-L590 HydrophobicContact CB-CD2 3.98Å; L585-L590 HydrophobicContact CD1-CD2 3.82Å; P587-L590 HydrophobicContact CB-CD1 4.33Å; P587-L590 WeakPolarHBondContact O-CG 3.47Å; L590-D675 HydrophobicContact CD1-CB 4.12Å; L590-D675 HydrophobicContact CD2-CB 4.34Å
591Y91.3Very high94.1Very high31 Ų3136.2 Ų36.212%0.12221%0.209CC..THydrogen-bonded Turntrans-11712.2-178-54-65.6000113.7L43 N146 G589L43-Y591 HydrophobicContact CB-CD1 4.3Å; L43-Y591 HydrophobicContact CB-CD2 3.58Å; L43-Y591 HydrophobicContact CB-CE2 3.99Å; L43-Y591 HydrophobicContact CB-CG 3.73Å; L43-Y591 HydrophobicContact CD2-CD1 4.07Å; L43-Y591 HydrophobicContact CD2-CE1 4.27Å; L43-Y591 HydrophobicContact CD2-CG 4.32Å; L43-Y591 HydrophobicContact CG-CG 4.47Å; N146-Y591 VanDerWaalsContact O-CE2 3.23Å; N146-Y591 WeakPolarHBondContact O-CE2 3.45Å; N146-Y591 PolarHBondContact O-OH 2.9Å; N146-Y591 VanDerWaalsContact O-OH 3.06Å; G589-Y591 PolarHBondContact O-N 2.76Å
592D93.1Very high94.2Very high67 Ų6738.1 Ų38.136%0.35822%0.218SC..SBendtrans-71.4144.1172.5-67.4-28.7000109.8G589 D594 V595 S596 Y614G589-D592 WeakPolarHBondContact CA-OD2 3.27Å; G589-D592 WeakPolarHBondContact O-CB 3.21Å; G589-D592 PolarHBondContact O-N 2.96Å; D592-D594 PolarHBondContact O-N 2.87Å; D592-D594 VanDerWaalsContact O-N 3.09Å; D592-V595 HydrophobicContact CB-CG2 4.19Å; D592-V595 PolarHBondContact O-N 2.9Å; D592-S596 WeakPolarHBondContact O-CB 3.49Å; D592-S596 PolarHBondContact O-N 3.18Å; D592-Y614 HydrophobicContact CB-CE1 4.09Å
593D90.1Very high94.2Very high100 Ų10044.2 Ų44.254%0.53524%0.244SC..THydrogen-bonded Turntrans-62.6-28.4-166.1-57-29.8000111.1R46 V595 S596R46-D593 IonicContact CZ-OD1 2.82Å; R46-D593 IonicContact CZ-OD2 3.71Å; R46-D593 IonicContact NH1-OD1 3.84Å; R46-D593 PolarHBondContact NH1-OD1 3.41Å; R46-D593 IonicContact NH1-OD2 3.36Å; R46-D593 IonicContact NH2-OD1 3.38Å; R46-D593 PolarHBondContact NH2-OD1 3.46Å; R46-D593 IonicContact NH2-OD2 2.77Å; R46-D593 PolarHBondContact NH2-OD2 3.06Å; D593-V595 PolarHBondContact O-N 2.91Å; D593-S596 PolarHBondContact O-OG 3.07Å
594D89.3Confident94.1Very high110 Ų11045.2 Ų45.259%0.58825%0.25SC*.THydrogen-bonded Turntrans-75-13.2177.3-66-40.3000115.2D592 S600 V604D592-D594 PolarHBondContact O-N 2.87Å; D592-D594 VanDerWaalsContact O-N 3.09Å; D594-S600 CarbonylContact O-C 3.58Å; D594-S600 WeakPolarHBondContact O-CB 2.91Å; D594-V604 WeakPolarHBondContact O-CG2 3.37Å
595V91.8Very high94.1Very high6 Ų643.9 Ų43.94%0.03624%0.243CC..THydrogen-bonded Turntrans-126.1-6.8178.3-66.80000114.4G589 D592 D593 S597 L601 V604 Y614G589-V595 WeakPolarHBondContact O-CG2 3.39Å; D592-V595 HydrophobicContact CB-CG2 4.19Å; D592-V595 PolarHBondContact O-N 2.9Å; D593-V595 PolarHBondContact O-N 2.91Å; V595-S597 PolarHBondContact O-N 3.46Å; V595-S597 VanDerWaalsContact O-N 3.11Å; V595-L601 HydrophobicContact CB-CB 4.49Å; V595-L601 HydrophobicContact CB-CD1 4.06Å; V595-L601 HydrophobicContact CG1-CD1 3.87Å; V595-V604 HydrophobicContact CG1-CB 4.08Å; V595-V604 HydrophobicContact CG1-CG1 3.89Å; V595-V604 HydrophobicContact CG1-CG2 3.91Å; V595-Y614 HydrophobicContact CB-CD1 4.32Å; V595-Y614 HydrophobicContact CB-CE1 4.28Å; V595-Y614 HydrophobicContact CG1-CD1 3.64Å; V595-Y614 HydrophobicContact CG1-CD2 3.95Å; V595-Y614 HydrophobicContact CG1-CE1 3.7Å; V595-Y614 HydrophobicContact CG1-CE2 4.01Å; V595-Y614 HydrophobicContact CG1-CG 3.75Å; V595-Y614 HydrophobicContact CG2-CD1 3.82Å; V595-Y614 HydrophobicContact CG2-CE1 3.55Å
596S89.1Confident94.1Very high56 Ų5648.9 Ų48.939%0.39227%0.266SS..SBendtrans-64.3-13.1-177.666.30000116D592 D593D592-S596 WeakPolarHBondContact O-CB 3.49Å; D592-S596 PolarHBondContact O-N 3.18Å; D593-S596 PolarHBondContact O-OG 3.07Å
597S95.9Very high94.1Very high34 Ų3449.6 Ų49.624%0.23827%0.27CS..SBendtrans-121.5151.2178.793.40000112.4V595 E599 S600 L601V595-S597 PolarHBondContact O-N 3.46Å; V595-S597 VanDerWaalsContact O-N 3.11Å; S597-E599 VanDerWaalsContact C-N 3.33Å; S597-E599 PolarHBondContact O-N 2.66Å; S597-S600 PolarHBondContact O-N 3.28Å; S597-S600 WeakPolarHBondContact OG-CB 3.39Å; S597-S600 PolarHBondContact OG-N 3.39Å; S597-S600 VanDerWaalsContact OG-N 3.1Å; S597-S600 PolarHBondContact OG-OG 3.43Å; S597-L601 WeakPolarHBondContact O-CB 3.49Å; S597-L601 PolarHBondContact O-N 3.26Å
598P97.3Very high94.1Very high19 Ų1952.3 Ų52.312%0.12328%0.279CS..Hα-helixtrans-53-46.4178.1-29.738.3000114.2A381 Q602 T668 Q669 A671A381-P598 HydrophobicContact CB-CB 4.02Å; P598-Q602 WeakPolarHBondContact O-CB 3.23Å; P598-Q602 PolarHBondContact O-N 3.03Å; P598-T668 WeakPolarHBondContact CA-O 3.44Å; P598-T668 PolarHBondContact O-OG1 3.49Å; P598-Q669 HydrophobicContact CG-CG 4.43Å; P598-A671 HydrophobicContact CG-CB 4.49Å
599E97.4Very high94.1Very high79 Ų7954.3 Ų54.337%0.36928%0.28SS..Hα-helixtrans-75.9-23.2-177.8-61.979.6-177.700112.9A381 S597 K603A381-E599 HydrophobicContact CB-CG 4.06Å; S597-E599 VanDerWaalsContact C-N 3.33Å; S597-E599 PolarHBondContact O-N 2.66Å; E599-K603 VanDerWaalsContact O-CD 3.3Å; E599-K603 WeakPolarHBondContact O-CD 3.47Å; E599-K603 VanDerWaalsContact O-CE 3.31Å; E599-K603 WeakPolarHBondContact O-CE 3.23Å; E599-K603 WeakPolarHBondContact O-CG 3.33Å
600S97Very high94.3Very high33 Ų3354.5 Ų54.523%0.23128%0.282CS..Hα-helixtrans-76.5-50.8170.9-49.20000109.9D594 S597 Q602 K603 V604D594-S600 CarbonylContact O-C 3.58Å; D594-S600 WeakPolarHBondContact O-CB 2.91Å; S597-S600 PolarHBondContact O-N 3.28Å; S597-S600 WeakPolarHBondContact OG-CB 3.39Å; S597-S600 PolarHBondContact OG-N 3.39Å; S597-S600 VanDerWaalsContact OG-N 3.1Å; S597-S600 PolarHBondContact OG-OG 3.43Å; S600-Q602 VanDerWaalsContact C-N 3.28Å; S600-Q602 PolarHBondContact O-N 3.07Å; S600-K603 WeakPolarHBondContact O-CB 3.39Å; S600-K603 PolarHBondContact O-N 3.41Å; S600-K603 VanDerWaalsContact O-N 3.07Å; S600-V604 WeakPolarHBondContact O-CG2 3.16Å; S600-V604 PolarHBondContact O-N 3.22Å
601L97.8Very high94.4Very high4 Ų455.6 Ų55.62%0.02129%0.286CS..Hα-helixtrans-59.3-36.9177.5-17957.9000112.1L585 V595 S597 K603 V604 M605 T668 A671 L677L585-L601 HydrophobicContact CD1-CD2 4.4Å; L585-L601 HydrophobicContact CD2-CD1 4.16Å; V595-L601 HydrophobicContact CB-CB 4.49Å; V595-L601 HydrophobicContact CB-CD1 4.06Å; V595-L601 HydrophobicContact CG1-CD1 3.87Å; S597-L601 WeakPolarHBondContact O-CB 3.49Å; S597-L601 PolarHBondContact O-N 3.26Å; L601-K603 PolarHBondContact O-N 2.73Å; L601-V604 PolarHBondContact O-N 3.18Å; L601-M605 HydrophobicContact CD1-CE 3.95Å; L601-M605 HydrophobicContact CD1-CG 3.98Å; L601-M605 HydrophobicContact CD1-SD 4.44Å; L601-M605 HydrophobicContact CG-CG 4.32Å; L601-M605 WeakPolarHBondContact O-CB 3.45Å; L601-M605 VanDerWaalsContact O-CG 3.27Å; L601-M605 WeakPolarHBondContact O-CG 3.34Å; L601-M605 PolarHBondContact O-N 3.43Å; L601-T668 HydrophobicContact CB-CG2 4.29Å; L601-T668 HydrophobicContact CD2-CG2 4.15Å; L601-T668 HydrophobicContact CG-CG2 3.78Å; L601-A671 HydrophobicContact CB-CB 4.22Å; L601-A671 HydrophobicContact CD2-CB 3.81Å; L601-L677 HydrophobicContact CD2-CD2 3.94Å; L601-L677 HydrophobicContact CG-CD2 4.47Å
602Q98.3Very high94.4Very high43 Ų4357.4 Ų57.420%0.20129%0.294CS..Hα-helixtrans-54.3-51.7172.6-175.2-176.62400111.5I379 P598 S600 V604 M605 E606 T668I379-Q602 HydrophobicContact CG2-CG 4.16Å; I379-Q602 PolarHBondContact O-NE2 3.11Å; P598-Q602 WeakPolarHBondContact O-CB 3.23Å; P598-Q602 PolarHBondContact O-N 3.03Å; S600-Q602 VanDerWaalsContact C-N 3.28Å; S600-Q602 PolarHBondContact O-N 3.07Å; Q602-V604 VanDerWaalsContact C-N 3.33Å; Q602-V604 PolarHBondContact O-N 3.13Å; Q602-M605 PolarHBondContact O-N 3.28Å; Q602-E606 WeakPolarHBondContact O-CG 3.13Å; Q602-E606 PolarHBondContact O-N 3.09Å; Q602-T668 HydrophobicContact CB-CG2 4.46Å
603K97.4Very high94.4Very high130 Ų13060.5 Ų60.557%0.56531%0.307SS*.Hα-helixtrans-64.8-36.1179.8-65162.8-169.2154.70112.6E599 S600 L601 N607E599-K603 VanDerWaalsContact O-CD 3.3Å; E599-K603 WeakPolarHBondContact O-CD 3.47Å; E599-K603 VanDerWaalsContact O-CE 3.31Å; E599-K603 WeakPolarHBondContact O-CE 3.23Å; E599-K603 WeakPolarHBondContact O-CG 3.33Å; S600-K603 WeakPolarHBondContact O-CB 3.39Å; S600-K603 PolarHBondContact O-N 3.41Å; S600-K603 VanDerWaalsContact O-N 3.07Å; L601-K603 PolarHBondContact O-N 2.73Å; K603-N607 PolarHBondContact O-N 2.95Å
604V96.8Very high94.6Very high20 Ų2056.7 Ų56.712%0.12129%0.285CS..Hα-helixtrans-67-40.1176.4175.40000110.7D594 V595 S600 L601 Q602 N607 G610 R611 Y614D594-V604 WeakPolarHBondContact O-CG2 3.37Å; V595-V604 HydrophobicContact CG1-CB 4.08Å; V595-V604 HydrophobicContact CG1-CG1 3.89Å; V595-V604 HydrophobicContact CG1-CG2 3.91Å; S600-V604 WeakPolarHBondContact O-CG2 3.16Å; S600-V604 PolarHBondContact O-N 3.22Å; L601-V604 PolarHBondContact O-N 3.18Å; Q602-V604 VanDerWaalsContact C-N 3.33Å; Q602-V604 PolarHBondContact O-N 3.13Å; V604-N607 PolarHBondContact O-N 3.24Å; V604-G610 CarbonylContact O-C 3.57Å; V604-R611 PolarHBondContact O-N 2.91Å; V604-Y614 HydrophobicContact CG1-CD2 3.44Å; V604-Y614 VanDerWaalsContact CG1-CD2 3.44Å; V604-Y614 HydrophobicContact CG1-CE2 4Å; V604-Y614 HydrophobicContact CG1-CG 4.14Å
605M97.3Very high95Very high0 Ų051.8 Ų51.80%026%0.258CS..Hα-helixtrans-72.5-31.5176.8-66.7-61.199.800113.2I379 L581 L601 Q602 N607 R611 L615 T668 L677I379-M605 HydrophobicContact CD1-CB 3.97Å; I379-M605 HydrophobicContact CG2-CB 4.02Å; L581-M605 HydrophobicContact CD1-SD 4.45Å; L581-M605 HydrophobicContact CD2-CB 4.02Å; L581-M605 HydrophobicContact CD2-CG 4.27Å; L581-M605 HydrophobicContact CD2-SD 4.33Å; L601-M605 HydrophobicContact CD1-CE 3.95Å; L601-M605 HydrophobicContact CD1-CG 3.98Å; L601-M605 HydrophobicContact CD1-SD 4.44Å; L601-M605 HydrophobicContact CG-CG 4.32Å; L601-M605 WeakPolarHBondContact O-CB 3.45Å; L601-M605 VanDerWaalsContact O-CG 3.27Å; L601-M605 WeakPolarHBondContact O-CG 3.34Å; L601-M605 PolarHBondContact O-N 3.43Å; Q602-M605 PolarHBondContact O-N 3.28Å; M605-N607 VanDerWaalsContact C-N 3.28Å; M605-N607 PolarHBondContact O-N 2.87Å; M605-R611 VanDerWaalsContact O-CD 3.29Å; M605-R611 WeakPolarHBondContact O-CD 3.49Å; M605-R611 VanDerWaalsContact O-CG 3.25Å; M605-R611 WeakPolarHBondContact O-CG 3.49Å; M605-R611 PolarHBondContact O-NH1 3.34Å; M605-R611 HydrophobicContact SD-CG 4.46Å; M605-L615 HydrophobicContact CE-CD2 4.47Å; M605-L615 HydrophobicContact CE-CG 4.06Å; M605-L615 HydrophobicContact SD-CD1 3.83Å; M605-L615 HydrophobicContact SD-CD2 3.82Å; M605-L615 HydrophobicContact SD-CG 3.77Å; M605-T668 HydrophobicContact CG-CG2 4.38Å; M605-L677 HydrophobicContact CG-CD1 4.13Å; M605-L677 HydrophobicContact SD-CD1 3.93Å
606E95.8Very high95.1Very high112 Ų11253.1 Ų53.152%0.52327%0.267SS..Hα-helixtrans-63.3-33170.7-73.8172.5173.900112.2I379 Q602 R611I379-E606 HydrophobicContact CD1-CG 4.12Å; Q602-E606 WeakPolarHBondContact O-CG 3.13Å; Q602-E606 PolarHBondContact O-N 3.09Å; E606-R611 VanDerWaalsContact C-NH1 3.35Å; E606-R611 PolarHBondContact O-NH1 3.13Å
607N94.6Very high95.2Very high72 Ų7251.6 Ų51.639%0.38525%0.253SS..SBendtrans-86.7135.8-178.9176.9-90.7000113.1K603 V604 M605 E609 G610 R611K603-N607 PolarHBondContact O-N 2.95Å; V604-N607 PolarHBondContact O-N 3.24Å; M605-N607 VanDerWaalsContact C-N 3.28Å; M605-N607 PolarHBondContact O-N 2.87Å; N607-E609 PolarHBondContact ND2-OE2 2.81Å; N607-E609 WeakPolarHBondContact OD1-CA 3.37Å; N607-E609 WeakPolarHBondContact OD1-CB 3.38Å; N607-E609 PolarHBondContact OD1-N 3.29Å; N607-E609 PolarHBondContact OD1-OE2 2.97Å; N607-G610 PolarHBondContact O-N 3Å; N607-G610 PolarHBondContact OD1-N 2.98Å; N607-R611 WeakPolarHBondContact O-CG 3.23Å; N607-R611 PolarHBondContact O-N 3.45Å; N607-R611 PolarHBondContact O-NH1 3.44Å
608E92.9Very high94.7Very high95 Ų9551.6 Ų51.644%0.44425%0.252SS..Hα-helixtrans-71.5-35.3-175.9-168.4-175.8142.600113.3K612E608-K612 WeakPolarHBondContact O-CG 3.31Å; E608-K612 PolarHBondContact O-N 3.45Å; E608-K612 WeakPolarHBondContact OE1-CE 3.37Å; E608-K612 IonicContact OE1-NZ 2.67Å; E608-K612 PolarHBondContact OE1-NZ 2.78Å
609E91.6Very high93.4Very high119 Ų11954.9 Ų54.956%0.55627%0.274SS*.Hα-helixtrans-68.1-41.9174.4-64.566.7-143.700111.2N607 K612 E613N607-E609 PolarHBondContact ND2-OE2 2.81Å; N607-E609 WeakPolarHBondContact OD1-CA 3.37Å; N607-E609 WeakPolarHBondContact OD1-CB 3.38Å; N607-E609 PolarHBondContact OD1-N 3.29Å; N607-E609 PolarHBondContact OD1-OE2 2.97Å; E609-K612 WeakPolarHBondContact O-CB 3.33Å; E609-K612 PolarHBondContact O-N 3.02Å; E609-K612 VanDerWaalsContact O-N 3.13Å; E609-E613 PolarHBondContact O-N 3.47Å; E609-E613 VanDerWaalsContact O-N 3.17Å
610G93.1Very high91.8Very high8 Ų853.1 Ų53.18%0.08227%0.27CS..Hα-helixtrans-61.6-43.9175.400000112.4V604 N607 K612 E613 Y614V604-G610 CarbonylContact O-C 3.57Å; N607-G610 PolarHBondContact O-N 3Å; N607-G610 PolarHBondContact OD1-N 2.98Å; G610-K612 VanDerWaalsContact C-N 3.3Å; G610-K612 PolarHBondContact O-N 3.34Å; G610-E613 PolarHBondContact O-N 3.45Å; G610-E613 VanDerWaalsContact O-N 3.14Å; G610-Y614 WeakPolarHBondContact O-CD2 3.38Å; G610-Y614 PolarHBondContact O-N 3.11Å
611R94.8Very high89.9Confident30 Ų3058.8 Ų58.811%0.11329%0.29CS..Hα-helixtrans-54.6-45.1170.1-73.4-165.9-60.5-81.39.9112.3L581 V604 M605 E606 N607 E613 L615 F617 N639L581-R611 HydrophobicContact CD1-CG 3.95Å; V604-R611 PolarHBondContact O-N 2.91Å; M605-R611 VanDerWaalsContact O-CD 3.29Å; M605-R611 WeakPolarHBondContact O-CD 3.49Å; M605-R611 VanDerWaalsContact O-CG 3.25Å; M605-R611 WeakPolarHBondContact O-CG 3.49Å; M605-R611 PolarHBondContact O-NH1 3.34Å; M605-R611 HydrophobicContact SD-CG 4.46Å; E606-R611 VanDerWaalsContact C-NH1 3.35Å; E606-R611 PolarHBondContact O-NH1 3.13Å; N607-R611 WeakPolarHBondContact O-CG 3.23Å; N607-R611 PolarHBondContact O-N 3.45Å; N607-R611 PolarHBondContact O-NH1 3.44Å; R611-E613 PolarHBondContact O-N 3.29Å; R611-L615 HydrophobicContact CB-CD1 4.02Å; R611-L615 HydrophobicContact CG-CD1 3.96Å; R611-L615 WeakPolarHBondContact O-CB 3.24Å; R611-L615 PolarHBondContact O-N 2.78Å; R611-F617 WeakPolarHBondContact O-CE2 3.19Å; R611-N639 PolarHBondContact NE-OD1 2.83Å; R611-N639 PolarHBondContact NH2-OD1 2.89Å
612K92.2Very high87.7Confident68 Ų6866.2 Ų66.230%0.29633%0.33SS..Hα-helixtrans-68.7-15.6-179.6-72.1169.4-171.9160.90114.6E608 E609 G610 F617 L636E608-K612 WeakPolarHBondContact O-CG 3.31Å; E608-K612 PolarHBondContact O-N 3.45Å; E608-K612 WeakPolarHBondContact OE1-CE 3.37Å; E608-K612 IonicContact OE1-NZ 2.67Å; E608-K612 PolarHBondContact OE1-NZ 2.78Å; E609-K612 WeakPolarHBondContact O-CB 3.33Å; E609-K612 PolarHBondContact O-N 3.02Å; E609-K612 VanDerWaalsContact O-N 3.13Å; G610-K612 VanDerWaalsContact C-N 3.3Å; G610-K612 PolarHBondContact O-N 3.34Å; K612-F617 HydrophobicContact CG-CE2 4.32Å; K612-F617 HydrophobicContact CG-CZ 4.02Å; K612-L636 HydrophobicContact CB-CD1 4.09Å; K612-L636 HydrophobicContact CD-CB 4.4Å; K612-L636 WeakPolarHBondContact CE-O 3.27Å; K612-L636 HydrophobicContact CG-CB 4.08Å; K612-L636 HydrophobicContact CG-CD1 4.25Å
613E92.2Very high85.3Confident133 Ų13370.5 Ų70.562%0.62135%0.35SS*.Hα-helixtrans-97.7-34.9178-174.9161.1-145.300112.4E609 G610 R611E609-E613 PolarHBondContact O-N 3.47Å; E609-E613 VanDerWaalsContact O-N 3.17Å; G610-E613 PolarHBondContact O-N 3.45Å; G610-E613 VanDerWaalsContact O-N 3.14Å; R611-E613 PolarHBondContact O-N 3.29Å
614Y95.3Very high82.3Confident20 Ų2069 Ų698%0.07836%0.355CS..Hα-helixtrans-115.1-5.3-170.7-66.9-83.3000115.9L585 D586 D592 V595 V604 G610L585-Y614 CarbonylContact C-O 3.59Å; L585-Y614 VanDerWaalsContact CA-O 3.27Å; L585-Y614 WeakPolarHBondContact CA-O 3.48Å; D586-Y614 PolarHBondContact N-O 3.19Å; D592-Y614 HydrophobicContact CB-CE1 4.09Å; V595-Y614 HydrophobicContact CB-CD1 4.32Å; V595-Y614 HydrophobicContact CB-CE1 4.28Å; V595-Y614 HydrophobicContact CG1-CD1 3.64Å; V595-Y614 HydrophobicContact CG1-CD2 3.95Å; V595-Y614 HydrophobicContact CG1-CE1 3.7Å; V595-Y614 HydrophobicContact CG1-CE2 4.01Å; V595-Y614 HydrophobicContact CG1-CG 3.75Å; V595-Y614 HydrophobicContact CG2-CD1 3.82Å; V595-Y614 HydrophobicContact CG2-CE1 3.55Å; V604-Y614 HydrophobicContact CG1-CD2 3.44Å; V604-Y614 VanDerWaalsContact CG1-CD2 3.44Å; V604-Y614 HydrophobicContact CG1-CE2 4Å; V604-Y614 HydrophobicContact CG1-CG 4.14Å; G610-Y614 WeakPolarHBondContact O-CD2 3.38Å; G610-Y614 PolarHBondContact O-N 3.11Å
615L95.8Very high79.6Confident6 Ų675.1 Ų75.13%0.03140%0.395CS..BIsolated β-bridgetrans-103.5147.4169.8-66.9172000111.3L581 G582 L584 L585 M605 R611 F617 N639 L677L581-L615 HydrophobicContact CD1-CD1 3.74Å; L581-L615 HydrophobicContact CG-CD1 4.32Å; G582-L615 VanDerWaalsContact O-CD2 3.27Å; G582-L615 WeakPolarHBondContact O-CD2 3.32Å; L584-L615 WeakPolarHBondContact O-CD2 3.37Å; L585-L615 HydrophobicContact CD2-CD2 3.93Å; M605-L615 HydrophobicContact CE-CD2 4.47Å; M605-L615 HydrophobicContact CE-CG 4.06Å; M605-L615 HydrophobicContact SD-CD1 3.83Å; M605-L615 HydrophobicContact SD-CD2 3.82Å; M605-L615 HydrophobicContact SD-CG 3.77Å; R611-L615 HydrophobicContact CB-CD1 4.02Å; R611-L615 HydrophobicContact CG-CD1 3.96Å; R611-L615 WeakPolarHBondContact O-CB 3.24Å; R611-L615 PolarHBondContact O-N 2.78Å; L615-F617 HydrophobicContact CB-CE2 4.18Å; L615-F617 WeakPolarHBondContact O-CD2 3.27Å; L615-N639 WeakPolarHBondContact CD1-O 3.14Å; L615-L677 HydrophobicContact CD2-CD1 4.44Å
616V94.2Very high76.7Confident34 Ų3479.7 Ų79.721%0.20643%0.433CS..  trans-71.1133.4168.6-179.80000109.2L584 G640 R641L584-V616 HydrophobicContact CB-CB 4.34Å; L584-V616 HydrophobicContact CB-CG2 4.49Å; L584-V616 HydrophobicContact CD2-CB 3.87Å; L584-V616 HydrophobicContact CD2-CG1 4.07Å; L584-V616 HydrophobicContact CD2-CG2 3.85Å; L584-V616 HydrophobicContact CG-CB 3.99Å; L584-V616 HydrophobicContact CG-CG2 3.73Å; L584-V616 PolarHBondContact O-N 2.8Å; V616-G640 CarbonylContact O-C 3.41Å; V616-G640 WeakPolarHBondContact O-CA 3.4Å; V616-R641 WeakPolarHBondContact O-CG 3.4Å; V616-R641 PolarHBondContact O-N 3.09Å
617F92Very high73.7Confident24 Ų2478.2 Ų78.211%0.10544%0.435CS..  trans-113.1156.3173.2-82.5-103.6000110.6R611 K612 L615 L636 G638 G640R611-F617 WeakPolarHBondContact O-CE2 3.19Å; K612-F617 HydrophobicContact CG-CE2 4.32Å; K612-F617 HydrophobicContact CG-CZ 4.02Å; L615-F617 HydrophobicContact CB-CE2 4.18Å; L615-F617 WeakPolarHBondContact O-CD2 3.27Å; F617-L636 HydrophobicContact CB-CD1 4.45Å; F617-L636 HydrophobicContact CB-CD2 3.9Å; F617-L636 HydrophobicContact CD1-CB 3.86Å; F617-L636 HydrophobicContact CD1-CD2 4.34Å; F617-L636 HydrophobicContact CD1-CG 4.46Å; F617-L636 HydrophobicContact CD2-CD1 3.96Å; F617-L636 HydrophobicContact CE1-CB 3.95Å; F617-L636 HydrophobicContact CE2-CD1 4.36Å; F617-L636 HydrophobicContact CG-CB 4.23Å; F617-L636 HydrophobicContact CG-CD1 4.06Å; F617-L636 HydrophobicContact CG-CD2 4.11Å; F617-L636 HydrophobicContact CG-CG 4.36Å; F617-L636 HydrophobicContact CZ-CB 4.41Å; F617-G638 WeakPolarHBondContact CE1-O 3.32Å; F617-G640 VanDerWaalsContact CE1-N 3.34Å; F617-G640 VanDerWaalsContact CZ-N 3.25Å
618P84.8Confident71Confident35 Ų3579 Ų7923%0.22746%0.46CS..PPolyproline II helixtrans-55.6134174.9-25.535.2000111.9S620 R641P618-S620 PolarHBondContact O-N 3.1Å; P618-R641 HydrophobicContact CG-CG 3.98Å
619P70.5Confident68.1Low88 Ų8881.5 Ų81.557%0.57147%0.472SS*.PPolyproline II helixtrans-63.8134.4-178.124.8-33.4000111.3K621P619-K621 PolarHBondContact O-N 2.91Å
620S63.6Low65.5Low41 Ų4186.3 Ų86.329%0.28749%0.491SS..PPolyproline II helixtrans-72.6129.3177.981.30000110.3P618 N622 Q623P618-S620 PolarHBondContact O-N 3.1Å; S620-N622 PolarHBondContact O-N 3.33Å; S620-Q623 PolarHBondContact O-N 2.94Å; S620-Q623 VanDerWaalsContact O-N 3.13Å
621K58.2Low62.8Low152 Ų15289.5 Ų89.566%0.66152%0.523SS*.THydrogen-bonded Turntrans-59-5.4-177.7-59.8-162.2177.2-150.40115.9S551 E552 P619S551-K621 WeakPolarHBondContact OG-CE 3.49Å; S551-K621 PolarHBondContact OG-NZ 3.34Å; E552-K621 WeakPolarHBondContact OE1-CE 3.29Å; E552-K621 IonicContact OE1-NZ 3.74Å; E552-K621 PolarHBondContact OE1-NZ 3.09Å; E552-K621 IonicContact OE2-NZ 2.8Å; E552-K621 PolarHBondContact OE2-NZ 3.4Å; P619-K621 PolarHBondContact O-N 2.91Å
622N49.9Very low60.1Low161 Ų16198.2 Ų98.286%0.86156%0.556SS**THydrogen-bonded Turntrans-103.910.9-179.1-68-13.4000113.8S620S620-N622 PolarHBondContact O-N 3.33Å
623Q48.5Very low57.8Low132 Ų132105.2 Ų105.262%0.61759%0.587SS**  trans-109.8123.6176.8-75.4-176.8600112.3S620S620-Q623 PolarHBondContact O-N 2.94Å; S620-Q623 VanDerWaalsContact O-N 3.13Å
624C34.7Very low55.9Low98 Ų98102.6 Ų102.666%0.66258%0.576SS**  trans-80.1148.2161-62.50000109.4A626C624-A626 PolarHBondContact O-N 3.18Å
625P39.7Very low54Low149 Ų149107.3 Ų107.397%0.96861%0.609SS**THydrogen-bonded Turntrans-68.410.5-174.3-20.833.5000116.9
626A35.6Very low52.8Low96 Ų96110.2 Ų110.279%0.79363%0.625SS**THydrogen-bonded Turntrans-121.51.5-159.500000115.9C624C624-A626 PolarHBondContact O-N 3.18Å
627S33.1Very low51.8Low81 Ų81117.9 Ų117.957%0.56666%0.655SS**  trans-113.9101.8179.950.30000112.7Q629S627-Q629 PolarHBondContact O-N 3.29Å
628G38Very low51.4Low88 Ų88118.8 Ų118.891%0.90767%0.671SS**  trans-69.350.917300000114.6K630G628-K630 PolarHBondContact O-N 2.97Å
629Q33Very low51.7Low148 Ų148118.7 Ų118.769%0.69267%0.668SS**  trans-88.777.3175-73.3-166-17.400111.5S627 G631S627-Q629 PolarHBondContact O-N 3.29Å; Q629-G631 PolarHBondContact O-N 3.44Å
630K36.7Very low52.8Low221 Ų221114.7 Ų114.796%0.96164%0.644SS**THydrogen-bonded Turntrans-55.8105153.7-82.9-169.6171.8-170.40107.7G628G628-K630 PolarHBondContact O-N 2.97Å
631G36.8Very low54.4Low74 Ų74113.5 Ų113.576%0.76363%0.633SS**THydrogen-bonded Turntrans163.6-26.2177.200000117.6Q629Q629-G631 PolarHBondContact O-N 3.44Å
632R37Very low56.3Low213 Ų213106.4 Ų106.480%0.80460%0.602SS**  trans-98.399.3174.7-83.6-175.9169.9178-2.2111.3I634R632-I634 VanDerWaalsContact C-N 3.27Å; R632-I634 PolarHBondContact O-N 2.87Å
633K44.8Very low58.6Low216 Ų21699 Ų9994%0.93956%0.562SS**  trans-66.684.8165.3-68.6-170.2176.5-169.10109.6
634I51.6Low60.9Low77 Ų7792.7 Ų92.740%0.39553%0.533SS..  trans-63.5139.6164-59.6177000107R632 L636R632-I634 VanDerWaalsContact C-N 3.27Å; R632-I634 PolarHBondContact O-N 2.87Å; I634-L636 PolarHBondContact O-N 2.98Å
635P56.6Low64Low120 Ų12088.1 Ų88.178%0.77950%0.502SS*.  trans-64.994.9176.3-2133.7000111.2K637P635-K637 PolarHBondContact O-N 2.98Å
636L69.9Low66.8Low67 Ų6781.1 Ų81.135%0.35146%0.456SS..  trans-63119.5165.3-64.2-179.5000107.9K612 F617 I634K612-L636 HydrophobicContact CB-CD1 4.09Å; K612-L636 HydrophobicContact CD-CB 4.4Å; K612-L636 WeakPolarHBondContact CE-O 3.27Å; K612-L636 HydrophobicContact CG-CB 4.08Å; K612-L636 HydrophobicContact CG-CD1 4.25Å; F617-L636 HydrophobicContact CB-CD1 4.45Å; F617-L636 HydrophobicContact CB-CD2 3.9Å; F617-L636 HydrophobicContact CD1-CB 3.86Å; F617-L636 HydrophobicContact CD1-CD2 4.34Å; F617-L636 HydrophobicContact CD1-CG 4.46Å; F617-L636 HydrophobicContact CD2-CD1 3.96Å; F617-L636 HydrophobicContact CE1-CB 3.95Å; F617-L636 HydrophobicContact CE2-CD1 4.36Å; F617-L636 HydrophobicContact CG-CB 4.23Å; F617-L636 HydrophobicContact CG-CD1 4.06Å; F617-L636 HydrophobicContact CG-CD2 4.11Å; F617-L636 HydrophobicContact CG-CG 4.36Å; F617-L636 HydrophobicContact CZ-CB 4.41Å; I634-L636 PolarHBondContact O-N 2.98Å
637K72.9Confident69.8Low195 Ų19576.5 Ų76.585%0.84842%0.418SS*.  trans-106.4139.7-177.8-172.9-172175.5-163.50109.3P635P635-K637 PolarHBondContact O-N 2.98Å
638G82.6Confident72.9Confident42 Ų4274.1 Ų74.143%0.43340%0.397SS..SBendtrans91.5-168.3-177.100000112.5F617F617-G638 WeakPolarHBondContact CE1-O 3.32Å
639N92.4Very high75.6Confident33 Ų3370.1 Ų70.118%0.17636%0.355CS..SBendtrans-113.427.8-174-68.1-36000112.8P578 A580 L581 G582 R611 L615P578-N639 PolarHBondContact O-ND2 3.49Å; P578-N639 VanDerWaalsContact O-ND2 3.07Å; A580-N639 VanDerWaalsContact O-CB 3.23Å; A580-N639 WeakPolarHBondContact O-CB 3.25Å; A580-N639 PolarHBondContact O-ND2 3Å; L581-N639 HydrophobicContact CD1-CB 4.47Å; G582-N639 WeakPolarHBondContact CA-O 3.47Å; G582-N639 PolarHBondContact N-O 2.67Å; R611-N639 PolarHBondContact NE-OD1 2.83Å; R611-N639 PolarHBondContact NH2-OD1 2.89Å; L615-N639 WeakPolarHBondContact CD1-O 3.14Å
640G94.3Very high78.1Confident5 Ų566.9 Ų66.95%0.05234%0.343CS..  trans94.8179.9-175.900000113.8V616 F617V616-G640 CarbonylContact O-C 3.41Å; V616-G640 WeakPolarHBondContact O-CA 3.4Å; F617-G640 VanDerWaalsContact CE1-N 3.34Å; F617-G640 VanDerWaalsContact CZ-N 3.25Å
641R95.8Very high80.2Confident15 Ų1562.9 Ų62.96%0.05733%0.327CS..  trans-85.2114.5176.3-64.6-173.775.1-157.95.2110.8E497 D547 D553 G582 T583 L584 V616 P618 I643E497-R641 IonicContact OE1-CZ 3.56Å; E497-R641 IonicContact OE1-NH1 2.76Å; E497-R641 PolarHBondContact OE1-NH1 2.99Å; E497-R641 IonicContact OE1-NH2 2.93Å; D547-R641 HydrophobicContact CB-CB 4.05Å; D547-R641 HydrophobicContact CB-CG 4.34Å; D547-R641 WeakPolarHBondContact OD2-CG 3.36Å; D547-R641 IonicContact OD2-CZ 2.9Å; D547-R641 IonicContact OD2-NE 2.96Å; D547-R641 PolarHBondContact OD2-NE 2.94Å; D547-R641 IonicContact OD2-NH2 3.28Å; D553-R641 IonicContact OD2-NH2 2.71Å; D553-R641 PolarHBondContact OD2-NH2 3.05Å; G582-R641 CarbonylContact C-O 3.52Å; G582-R641 VanDerWaalsContact CA-C 3.42Å; G582-R641 WeakPolarHBondContact CA-O 3.48Å; T583-R641 PolarHBondContact N-O 3.48Å; L584-R641 PolarHBondContact N-O 3.37Å; V616-R641 WeakPolarHBondContact O-CG 3.4Å; V616-R641 PolarHBondContact O-N 3.09Å; P618-R641 HydrophobicContact CG-CG 3.98Å; R641-I643 HydrophobicContact CB-CG2 4.31Å
642R97.8Very high82.2Confident3 Ų362.5 Ų62.51%0.01132%0.323CS..  trans-95.5104.7175-176176.664.990.8-3.7108.6D547 D567 C569 D576 L581 T583 Y645D547-R642 WeakPolarHBondContact CA-O 3.02Å; D567-R642 IonicContact OD1-CZ 3.3Å; D567-R642 IonicContact OD1-NH1 3.7Å; D567-R642 PolarHBondContact OD1-NH1 2.73Å; D567-R642 IonicContact OD1-NH2 2.87Å; D567-R642 IonicContact OD2-CZ 3.94Å; D567-R642 VanDerWaalsContact OD2-CZ 3.3Å; D567-R642 IonicContact OD2-NH1 2.67Å; D567-R642 PolarHBondContact OD2-NH1 2.87Å; D567-R642 IonicContact OD2-NH2 2.71Å; D567-R642 PolarHBondContact OD2-NH2 3.22Å; C569-R642 VanDerWaalsContact CB-CZ 3.43Å; D576-R642 IonicContact OD1-CZ 2.73Å; D576-R642 IonicContact OD1-NE 3.5Å; D576-R642 IonicContact OD1-NH2 2.65Å; D576-R642 PolarHBondContact OD1-NH2 3.44Å; D576-R642 IonicContact OD2-CZ 3.6Å; D576-R642 IonicContact OD2-NE 3.73Å; D576-R642 PolarHBondContact OD2-NE 2.81Å; D576-R642 IonicContact OD2-NH2 3.57Å; L581-R642 WeakPolarHBondContact O-CB 3.22Å; L581-R642 WeakPolarHBondContact O-CD 3.43Å; L581-R642 WeakPolarHBondContact O-CG 3.21Å; T583-R642 HydrophobicContact CG2-CG 4.09Å; R642-Y645 VanDerWaalsContact NH1-CD1 3.28Å; R642-Y645 PolarHBondContact O-OH 3.01Å
643I98.1Very high84.4Confident5 Ų553.3 Ų53.33%0.02629%0.29CS..  trans-116.3-13.5-17566.3175.3000113.3L544 D547 T583 L584 R641 Y645L544-I643 PolarHBondContact N-O 3.33Å; D547-I643 HydrophobicContact CB-CG2 4.16Å; T583-I643 PolarHBondContact OG1-N 2.62Å; L584-I643 HydrophobicContact CB-CD1 4.05Å; L584-I643 HydrophobicContact CB-CG1 4.39Å; L584-I643 HydrophobicContact CD1-CD1 4.4Å; L584-I643 HydrophobicContact CD2-CD1 4.1Å; L584-I643 HydrophobicContact CG-CD1 4.42Å; R641-I643 HydrophobicContact CB-CG2 4.31Å; I643-Y645 VanDerWaalsContact O-CD2 3.23Å; I643-Y645 WeakPolarHBondContact O-CD2 3.48Å; I643-Y645 WeakPolarHBondContact O-CE2 3.34Å
644D98.7Very high86.1Confident1 Ų146 Ų461%0.00526%0.259CS..EExtended strand (participates in β ladder)trans-93.1127171.3-56.5-102.4000109.7T583 H676 V679T583-D644 WeakPolarHBondContact CB-OD2 3.48Å; T583-D644 HydrophobicContact CG2-CB 4.09Å; T583-D644 PolarHBondContact OG1-N 3.25Å; T583-D644 VanDerWaalsContact OG1-N 3.11Å; T583-D644 PolarHBondContact OG1-OD2 3.45Å; D644-H676 IonicContact OD1-ND1 2.75Å; D644-H676 PolarHBondContact OD1-ND1 2.86Å; D644-H676 IonicContact OD2-CE1 3.43Å; D644-H676 IonicContact OD2-CG 3.03Å; D644-H676 IonicContact OD2-ND1 2.75Å; D644-H676 PolarHBondContact OD2-ND1 2.76Å; D644-V679 HydrophobicContact CB-CG2 3.96Å
645Y98.8Very high87.4Confident2 Ų251.3 Ų51.31%0.00828%0.282CS..EExtended strand (participates in β ladder)trans-123.4149.4-173.8-69.1-100.6000112.1L541 G542 L544 F546 N548 F562 D567 R642 I643 L647L541-Y645 VanDerWaalsContact CA-O 3.29Å; L541-Y645 WeakPolarHBondContact CA-O 3.37Å; G542-Y645 PolarHBondContact N-O 3.34Å; G542-Y645 PolarHBondContact O-N 3.34Å; L544-Y645 HydrophobicContact CB-CD2 3.8Å; L544-Y645 HydrophobicContact CB-CE2 4Å; L544-Y645 HydrophobicContact CD1-CD1 4.41Å; L544-Y645 HydrophobicContact CD1-CD2 3.48Å; L544-Y645 VanDerWaalsContact CD1-CD2 3.48Å; L544-Y645 HydrophobicContact CD1-CE2 4.02Å; L544-Y645 HydrophobicContact CD1-CG 3.7Å; L544-Y645 HydrophobicContact CG-CD2 3.54Å; L544-Y645 HydrophobicContact CG-CE2 4.2Å; L544-Y645 HydrophobicContact CG-CG 4.12Å; F546-Y645 HydrophobicContact CE2-CE2 4.47Å; F546-Y645 WeakPolarHBondContact O-CE2 3.07Å; F546-Y645 PolarHBondContact O-OH 2.61Å; N548-Y645 PolarHBondContact N-OH 2.82Å; F562-Y645 HydrophobicContact CE1-CD1 4.38Å; F562-Y645 HydrophobicContact CE1-CE1 4.19Å; F562-Y645 HydrophobicContact CZ-CE1 4.1Å; D567-Y645 WeakPolarHBondContact OD2-CD1 3.41Å; D567-Y645 VanDerWaalsContact OD2-CE1 3.26Å; D567-Y645 WeakPolarHBondContact OD2-CE1 3.31Å; R642-Y645 VanDerWaalsContact NH1-CD1 3.28Å; R642-Y645 PolarHBondContact O-OH 3.01Å; I643-Y645 VanDerWaalsContact O-CD2 3.23Å; I643-Y645 WeakPolarHBondContact O-CD2 3.48Å; I643-Y645 WeakPolarHBondContact O-CE2 3.34Å; Y645-L647 HydrophobicContact CD1-CD2 3.99Å
646I98.7Very high88.7Confident1 Ų150.7 Ų50.71%0.00527%0.272CS..EExtended strand (participates in β ladder)trans-128.8120.2158.4-56.9-176.3000106.7V539 L541 P568 V679 M681V539-I646 HydrophobicContact CG1-CG2 3.79Å; L541-I646 HydrophobicContact CB-CB 4.46Å; L541-I646 HydrophobicContact CB-CG1 3.98Å; L541-I646 HydrophobicContact CB-CG2 4.41Å; P568-I646 VanDerWaalsContact CD-O 3.3Å; P568-I646 WeakPolarHBondContact CD-O 3.27Å; I646-V679 HydrophobicContact CD1-CB 4.43Å; I646-V679 HydrophobicContact CD1-CG1 4.08Å; I646-V679 WeakPolarHBondContact CD1-O 3.47Å; I646-V679 HydrophobicContact CG1-CG1 4.1Å; I646-M681 HydrophobicContact CB-CB 4.49Å; I646-M681 HydrophobicContact CD1-CB 4.25Å; I646-M681 HydrophobicContact CG2-CB 4.01Å; I646-M681 HydrophobicContact CG2-CE 3.63Å; I646-M681 HydrophobicContact CG2-SD 4.04Å
647L98.7Very high89.6Confident0 Ų048.9 Ų48.90%026%0.261CS..EExtended strand (participates in β ladder)trans-123.1145.6-176.6-44.6175.3000109.3V539 I540 L561 F562 K566 D567 Y645V539-L647 CarbonylContact C-O 3.49Å; V539-L647 VanDerWaalsContact CA-O 3.31Å; V539-L647 WeakPolarHBondContact CA-O 3.38Å; V539-L647 WeakPolarHBondContact CG1-O 3.45Å; I540-L647 HydrophobicContact CB-CB 4.39Å; I540-L647 PolarHBondContact N-O 3.44Å; I540-L647 PolarHBondContact O-N 3.12Å; L561-L647 HydrophobicContact CD1-CD1 4.3Å; L561-L647 HydrophobicContact CD2-CD1 3.63Å; L561-L647 HydrophobicContact CG-CD1 3.97Å; F562-L647 HydrophobicContact CE1-CD1 4.39Å; F562-L647 HydrophobicContact CE1-CD2 4.05Å; K566-L647 VanDerWaalsContact O-CA 3.31Å; K566-L647 WeakPolarHBondContact O-CA 3.23Å; D567-L647 HydrophobicContact CB-CD2 3.54Å; Y645-L647 HydrophobicContact CD1-CD2 3.99Å
648Y97.8Very high90.4Very high31 Ų3144.7 Ų44.712%0.12224%0.243CC..EExtended strand (participates in β ladder)trans-128.3139.4176.468.9-79.3000111.7D538 Y565 K566 P568 L659 I661 M681 L683D538-Y648 WeakPolarHBondContact O-CA 3.43Å; Y565-Y648 CarbonylContact C-O 3.56Å; Y565-Y648 WeakPolarHBondContact CA-O 3.34Å; K566-Y648 HydrophobicContact CB-CD1 4.2Å; K566-Y648 HydrophobicContact CB-CE1 3.68Å; K566-Y648 HydrophobicContact CB-CE2 4.26Å; K566-Y648 HydrophobicContact CD-CE2 3.91Å; K566-Y648 PolarHBondContact N-O 3.17Å; K566-Y648 WeakPolarHBondContact O-CD1 3.14Å; K566-Y648 PolarHBondContact O-N 3.14Å; K566-Y648 VanDerWaalsContact O-N 3.13Å; P568-Y648 HydrophobicContact CG-CD1 4.44Å; P568-Y648 HydrophobicContact CG-CE1 4.23Å; Y648-L659 HydrophobicContact CD2-CD1 3.68Å; Y648-L659 HydrophobicContact CE2-CB 4.48Å; Y648-L659 HydrophobicContact CE2-CD1 4.35Å; Y648-I661 HydrophobicContact CE1-CD1 3.86Å; Y648-I661 HydrophobicContact CE1-CG1 4.19Å; Y648-M681 HydrophobicContact CD1-CE 4.42Å; Y648-M681 HydrophobicContact CD1-SD 4.14Å; Y648-L683 HydrophobicContact CD2-CD1 4.39Å; Y648-L683 HydrophobicContact CG-CD1 4.37Å
649G94.8Very high90.8Very high3 Ų343.8 Ų43.83%0.03123%0.228CC..EExtended strand (participates in β ladder)trans-94.1147.5172.300000110.9D538 Y565 I653D538-G649 PolarHBondContact O-N 3.36Å; Y565-G649 VanDerWaalsContact CD1-N 3.31Å; G649-I653 WeakPolarHBondContact O-CD1 3.01Å
650D85.4Confident90.8Very high80 Ų8045 Ų4543%0.42823%0.234SC..  trans-105.9-11.7167.156.5-32.3000113.3K566K566-D650 VanDerWaalsContact CE-OD1 3.27Å; K566-D650 WeakPolarHBondContact CE-OD1 3.33Å; K566-D650 WeakPolarHBondContact CE-OD2 3.47Å; K566-D650 IonicContact NZ-OD1 3.71Å; K566-D650 PolarHBondContact NZ-OD1 3.13Å; K566-D650 IonicContact NZ-OD2 3.18Å; K566-D650 PolarHBondContact NZ-OD2 3Å
651E81.5Confident90.8Very high138 Ų13845.8 Ų45.865%0.64524%0.237SC*.THydrogen-bonded Turntrans-67.9134.1171.6-63.5-17016700111.8I653E651-I653 VanDerWaalsContact C-N 3.29Å; E651-I653 PolarHBondContact O-N 2.79Å
652G77.7Confident90.7Very high65 Ų6549 Ų4967%0.6725%0.252SS*.THydrogen-bonded Turntrans78.74.8176.200000115.6V535V535-G652 WeakPolarHBondContact CB-O 3.38Å
653I84Confident90.6Very high20 Ų2050.8 Ų50.810%0.10326%0.261CS..SBendtrans-73.4153.3168.3-63.7-171.5000110G649 E651 Q655 W657 L659G649-I653 WeakPolarHBondContact O-CD1 3.01Å; E651-I653 VanDerWaalsContact C-N 3.29Å; E651-I653 PolarHBondContact O-N 2.79Å; I653-Q655 PolarHBondContact O-N 3.46Å; I653-W657 HydrophobicContact CG2-CB 4.11Å; I653-L659 HydrophobicContact CD1-CD1 3.2Å; I653-L659 HydrophobicContact CD1-CD2 4.07Å; I653-L659 HydrophobicContact CD1-CG 3.52Å
654Q81.3Confident90.6Very high63 Ų6350.7 Ų50.729%0.29426%0.26SS..  trans-52.3128.4173.9-177.662.311.100111.1V535 D656 W657V535-Q654 PolarHBondContact O-N 3.01Å; Q654-D656 VanDerWaalsContact C-N 3.26Å; Q654-D656 PolarHBondContact O-N 3.26Å; Q654-D656 VanDerWaalsContact O-N 3.08Å; Q654-W657 HydrophobicContact CB-CB 4.31Å; Q654-W657 HydrophobicContact CB-CD2 3.67Å; Q654-W657 HydrophobicContact CB-CE3 3.63Å; Q654-W657 HydrophobicContact CB-CG 3.98Å; Q654-W657 HydrophobicContact CB-CZ3 4.13Å; Q654-W657 HydrophobicContact CG-CD2 3.96Å; Q654-W657 HydrophobicContact CG-CE3 4.34Å; Q654-W657 HydrophobicContact CG-CG 4.19Å; Q654-W657 HydrophobicContact CG-CZ2 4.43Å; Q654-W657 WeakPolarHBondContact O-CB 3.3Å; Q654-W657 PolarHBondContact O-N 2.61Å
655Q77.9Confident90.6Very high188 Ų18850.7 Ų50.788%0.87926%0.261SS*.THydrogen-bonded Turntrans-57-32.5-166.4-69.7-177.8-9.300115.1I653 W657I653-Q655 PolarHBondContact O-N 3.46Å; Q655-W657 VanDerWaalsContact C-N 3.31Å
656D83.9Confident90.6Very high107 Ų10750.8 Ų50.857%0.57226%0.261SS*.THydrogen-bonded Turntrans-86.1-2.3-179.4-47.5-59000113.2Q654 T687 G688Q654-D656 VanDerWaalsContact C-N 3.26Å; Q654-D656 PolarHBondContact O-N 3.26Å; Q654-D656 VanDerWaalsContact O-N 3.08Å; D656-T687 WeakPolarHBondContact O-CA 3.44Å; D656-G688 PolarHBondContact O-N 3.22Å
657W88.6Confident90.6Very high30 Ų3050.8 Ų50.811%0.11426%0.261CS..EExtended strand (participates in β ladder)trans-102.7131.6-175.8-65.6-4000112.2W120 V484 L534 A536 I653 Q654 Q655 V685 S686W120-W657 AromaticContact CD1-CZ2 3.84Å; W120-W657 HydrophobicContact CD2-CH2 4.48Å; W120-W657 AromaticContact CE2-CH2 3.79Å; W120-W657 HydrophobicContact CZ2-CH2 4.12Å; W120-W657 HydrophobicContact CZ2-CZ3 4.06Å; W120-W657 AromaticContact NE1-CE2 3.93Å; W120-W657 AromaticContact NE1-CH2 3.49Å; W120-W657 AromaticContact NE1-CZ2 3.3Å; W120-W657 VanDerWaalsContact NE1-CZ2 3.3Å; V484-W657 HydrophobicContact CB-CH2 4.4Å; V484-W657 HydrophobicContact CG1-CH2 3.52Å; V484-W657 HydrophobicContact CG1-CZ3 3.62Å; V484-W657 HydrophobicContact CG2-CH2 3.97Å; L534-W657 HydrophobicContact CB-CH2 3.75Å; L534-W657 HydrophobicContact CB-CZ3 4.12Å; L534-W657 HydrophobicContact CD1-CH2 3.98Å; L534-W657 HydrophobicContact CD1-CZ2 4.08Å; A536-W657 HydrophobicContact CB-CE3 4.43Å; A536-W657 HydrophobicContact CB-CZ3 3.99Å; I653-W657 HydrophobicContact CG2-CB 4.11Å; Q654-W657 HydrophobicContact CB-CB 4.31Å; Q654-W657 HydrophobicContact CB-CD2 3.67Å; Q654-W657 HydrophobicContact CB-CE3 3.63Å; Q654-W657 HydrophobicContact CB-CG 3.98Å; Q654-W657 HydrophobicContact CB-CZ3 4.13Å; Q654-W657 HydrophobicContact CG-CD2 3.96Å; Q654-W657 HydrophobicContact CG-CE3 4.34Å; Q654-W657 HydrophobicContact CG-CG 4.19Å; Q654-W657 HydrophobicContact CG-CZ2 4.43Å; Q654-W657 WeakPolarHBondContact O-CB 3.3Å; Q654-W657 PolarHBondContact O-N 2.61Å; Q655-W657 VanDerWaalsContact C-N 3.31Å; W657-V685 HydrophobicContact CB-CG1 4.08Å; W657-V685 HydrophobicContact CD2-CG1 4.1Å; W657-V685 HydrophobicContact CE3-CG1 3.93Å; W657-V685 HydrophobicContact CG-CG1 4.19Å; W657-S686 CarbonylContact C-O 3.6Å; W657-S686 VanDerWaalsContact CA-O 3.23Å; W657-S686 WeakPolarHBondContact CA-O 3.34Å
658K89.2Confident90.6Very high107 Ų10750.8 Ų50.847%0.46526%0.261SS..EExtended strand (participates in β ladder)trans-108.6133.4176.4-180165172-88.40109.9D660 S686K658-D660 IonicContact NZ-OD1 3.4Å; K658-D660 PolarHBondContact NZ-OD1 3.22Å; K658-D660 IonicContact NZ-OD2 3.59Å; K658-D660 PolarHBondContact NZ-OD2 3.29Å; K658-S686 PolarHBondContact N-O 2.85Å; K658-S686 PolarHBondContact O-N 2.69Å; K658-S686 PolarHBondContact O-OG 2.84Å
659L91.7Very high90.6Very high23 Ų2350.1 Ų50.112%0.1226%0.259CS..EExtended strand (participates in β ladder)trans-89.6126.8168.3-68-171.5000110.3A536 Y648 I653 L683 A684 V685A536-L659 WeakPolarHBondContact O-CD2 3.24Å; Y648-L659 HydrophobicContact CD2-CD1 3.68Å; Y648-L659 HydrophobicContact CE2-CB 4.48Å; Y648-L659 HydrophobicContact CE2-CD1 4.35Å; I653-L659 HydrophobicContact CD1-CD1 3.2Å; I653-L659 HydrophobicContact CD1-CD2 4.07Å; I653-L659 HydrophobicContact CD1-CG 3.52Å; L659-L683 HydrophobicContact CB-CD1 4.2Å; L659-L683 HydrophobicContact CD1-CD1 4.45Å; L659-L683 HydrophobicContact CD1-CD2 3.89Å; L659-L683 HydrophobicContact CD1-CG 4.49Å; L659-L683 HydrophobicContact CD2-CD2 3.85Å; L659-L683 HydrophobicContact CD2-CG 4.02Å; L659-L683 HydrophobicContact CG-CD2 4.38Å; L659-A684 WeakPolarHBondContact CA-O 3.46Å; L659-V685 HydrophobicContact CD2-CG2 3.88Å
660D92.2Very high90.8Very high57 Ų5750.2 Ų50.231%0.30526%0.259SS..EExtended strand (participates in β ladder)trans-125.9138.5169.1-73-67.4000109.8K658 L683 A684K658-D660 IonicContact NZ-OD1 3.4Å; K658-D660 PolarHBondContact NZ-OD1 3.22Å; K658-D660 IonicContact NZ-OD2 3.59Å; K658-D660 PolarHBondContact NZ-OD2 3.29Å; D660-L683 CarbonylContact O-C 3.38Å; D660-A684 PolarHBondContact N-O 3.22Å; D660-A684 PolarHBondContact O-N 3.25Å
661I94.6Very high91.3Very high23 Ų2346.5 Ų46.512%0.11824%0.24CC..EExtended strand (participates in β ladder)trans-77.2131.9170.6-55.5164.3000107.1F375 P568 Y648 M681 L683F375-I661 HydrophobicContact CB-CB 4.12Å; F375-I661 HydrophobicContact CB-CG2 4.02Å; F375-I661 WeakPolarHBondContact CB-O 3.34Å; F375-I661 HydrophobicContact CD1-CB 3.98Å; F375-I661 HydrophobicContact CD1-CD1 4.26Å; F375-I661 HydrophobicContact CD1-CG2 4.15Å; F375-I661 HydrophobicContact CD2-CB 4.3Å; F375-I661 HydrophobicContact CD2-CG2 3.57Å; F375-I661 HydrophobicContact CE1-CB 4.46Å; F375-I661 HydrophobicContact CE1-CD1 3.91Å; F375-I661 HydrophobicContact CE2-CG2 3.99Å; F375-I661 HydrophobicContact CG-CB 3.89Å; F375-I661 HydrophobicContact CG-CG2 3.66Å; F375-I661 HydrophobicContact CZ-CD1 4.14Å; F375-I661 HydrophobicContact CZ-CG2 4.44Å; P568-I661 HydrophobicContact CB-CD1 3.85Å; P568-I661 HydrophobicContact CG-CD1 3.8Å; Y648-I661 HydrophobicContact CE1-CD1 3.86Å; Y648-I661 HydrophobicContact CE1-CG1 4.19Å; I661-M681 HydrophobicContact CG2-CG 4.4Å; I661-L683 HydrophobicContact CG1-CD1 4.29Å
662E93.8Very high91.9Very high81 Ų8140.9 Ų40.938%0.37922%0.218SC..EExtended strand (participates in β ladder)trans-97-40.4170.5-66.6-172.613400111.5S126 D376 R682 A684S126-E662 WeakPolarHBondContact CB-OE2 3.39Å; S126-E662 PolarHBondContact OG-OE1 2.87Å; S126-E662 PolarHBondContact OG-OE2 2.85Å; D376-E662 PolarHBondContact N-O 2.78Å; E662-R682 HydrophobicContact CB-CB 4.29Å; E662-R682 HydrophobicContact CB-CG 4.21Å; E662-R682 PolarHBondContact N-O 2.94Å; E662-R682 WeakPolarHBondContact OE2-CD 3.18Å; E662-R682 WeakPolarHBondContact OE2-CG 3.47Å; E662-A684 HydrophobicContact CG-CB 3.78Å
663E95.5Very high92.9Very high41 Ų4138.5 Ų38.519%0.19219%0.19CC..EExtended strand (participates in β ladder)trans-147.9137.8-167-164.6-168.9153.400109.5D376 M681 R682D376-E663 CarbonylContact O-C 3.5Å; D376-E663 VanDerWaalsContact O-CA 3.27Å; D376-E663 WeakPolarHBondContact O-CA 3.5Å; E663-M681 CarbonylContact O-C 3.54Å; E663-M681 WeakPolarHBondContact O-CA 3.43Å; E663-R682 HydrophobicContact CB-CB 3.64Å; E663-R682 PolarHBondContact O-N 3.34Å; E663-R682 IonicContact OE2-CZ 3.18Å; E663-R682 IonicContact OE2-NE 2.83Å; E663-R682 PolarHBondContact OE2-NE 3.18Å; E663-R682 IonicContact OE2-NH2 2.71Å; E663-R682 PolarHBondContact OE2-NH2 2.81Å; E663-R682 VanDerWaalsContact OE2-NH2 3.07Å
664F98.3Very high93.5Very high3 Ų337.6 Ų37.61%0.01319%0.186CC..EExtended strand (participates in β ladder)trans-134.1130.4166-166-77.9000109.8F375 D376 H377 E378 P568 C569 W579 F666 V679 A680 M681F375-F664 HydrophobicContact CD2-CB 4.33Å; F375-F664 HydrophobicContact CE2-CB 3.85Å; D376-F664 PolarHBondContact O-N 3.25Å; H377-F664 VanDerWaalsContact CA-O 3.24Å; H377-F664 WeakPolarHBondContact CA-O 3.47Å; E378-F664 PolarHBondContact N-O 2.97Å; P568-F664 HydrophobicContact CB-CD2 3.59Å; P568-F664 HydrophobicContact CB-CE2 3.78Å; P568-F664 HydrophobicContact CB-CG 4.39Å; P568-F664 HydrophobicContact CG-CD2 3.78Å; P568-F664 HydrophobicContact CG-CE2 3.76Å; C569-F664 WeakPolarHBondContact SG-CE1 3.16Å; C569-F664 WeakPolarHBondContact SG-CZ 3.47Å; W579-F664 HydrophobicContact CH2-CB 4.37Å; W579-F664 HydrophobicContact CH2-CD1 4.03Å; W579-F664 HydrophobicContact CH2-CG 4.19Å; W579-F664 AromaticContact CZ3-CD1 3.74Å; W579-F664 HydrophobicContact CZ3-CD1 3.74Å; W579-F664 HydrophobicContact CZ3-CE1 4.27Å; W579-F664 HydrophobicContact CZ3-CG 4.32Å; F664-F666 HydrophobicContact CD1-CE2 4.34Å; F664-F666 HydrophobicContact CE1-CE1 4.18Å; F664-F666 HydrophobicContact CE1-CE2 4.08Å; F664-F666 AromaticContact CE1-CZ 3.81Å; F664-F666 HydrophobicContact CE1-CZ 3.81Å; F664-V679 HydrophobicContact CE1-CG1 3.61Å; F664-V679 HydrophobicContact CE2-CG1 4.15Å; F664-V679 HydrophobicContact CZ-CG1 3.29Å; F664-A680 WeakPolarHBondContact CA-O 3.42Å; F664-M681 HydrophobicContact CD2-CB 4.02Å; F664-M681 HydrophobicContact CD2-CG 4.13Å; F664-M681 HydrophobicContact CE2-CB 4.34Å
665S98.1Very high94.3Very high2 Ų234.9 Ų34.91%0.01417%0.173CC..EExtended strand (participates in β ladder)trans-138.9140.1-175.252.30000114.9E378 A680E378-S665 VanDerWaalsContact O-CA 3.26Å; E378-S665 WeakPolarHBondContact O-CA 3.29Å; S665-A680 PolarHBondContact N-O 2.89Å; S665-A680 PolarHBondContact O-N 2.98Å
666F98.8Very high95.2Very high3 Ų326.4 Ų26.41%0.01313%0.133CC..EExtended strand (participates in β ladder)trans-96.3124.8167.2-61.1-83.6000108.7E378 I379 S380 W579 A580 L581 T583 F664 V679E378-F666 PolarHBondContact O-N 3.47Å; I379-F666 CarbonylContact C-O 3.55Å; I379-F666 WeakPolarHBondContact CA-O 3.47Å; S380-F666 PolarHBondContact N-O 3.25Å; W579-F666 HydrophobicContact CE3-CE2 4.12Å; W579-F666 AromaticContact CZ3-CE2 3.95Å; W579-F666 HydrophobicContact CZ3-CE2 3.95Å; W579-F666 HydrophobicContact CZ3-CZ 4.47Å; A580-F666 HydrophobicContact CB-CZ 4.5Å; L581-F666 HydrophobicContact CB-CD1 3.87Å; L581-F666 HydrophobicContact CB-CD2 3.7Å; L581-F666 HydrophobicContact CB-CE1 3.87Å; L581-F666 HydrophobicContact CB-CE2 3.69Å; L581-F666 HydrophobicContact CB-CG 3.79Å; L581-F666 HydrophobicContact CB-CZ 3.79Å; L581-F666 HydrophobicContact CD2-CB 3.83Å; L581-F666 HydrophobicContact CD2-CD1 4.42Å; L581-F666 HydrophobicContact CD2-CD2 4.32Å; L581-F666 HydrophobicContact CD2-CG 3.95Å; L581-F666 HydrophobicContact CG-CG 4.43Å; L581-F666 VanDerWaalsContact N-CZ 3.25Å; L581-F666 WeakPolarHBondContact O-CE1 3.12Å; T583-F666 HydrophobicContact CG2-CD1 4.09Å; T583-F666 HydrophobicContact CG2-CE1 4.05Å; F664-F666 HydrophobicContact CD1-CE2 4.34Å; F664-F666 HydrophobicContact CE1-CE1 4.18Å; F664-F666 HydrophobicContact CE1-CE2 4.08Å; F664-F666 AromaticContact CE1-CZ 3.81Å; F664-F666 HydrophobicContact CE1-CZ 3.81Å; F666-V679 HydrophobicContact CD1-CG2 4.15Å; F666-V679 HydrophobicContact CE1-CG2 4.32Å
667I98.7Very high95.9Very high1 Ų121.4 Ų21.41%0.00511%0.107CC..EExtended strand (participates in β ladder)trans-111.2121-163.9-61.1156.6000110.6S380 F383 Q669 S678 A680S380-I667 CarbonylContact O-C 3.51Å; S380-I667 WeakPolarHBondContact O-CA 3.26Å; F383-I667 HydrophobicContact CD1-CD1 3.74Å; F383-I667 HydrophobicContact CD1-CG2 4.29Å; F383-I667 HydrophobicContact CD2-CG2 4.14Å; F383-I667 HydrophobicContact CE1-CD1 4.09Å; F383-I667 HydrophobicContact CE1-CG2 4.31Å; F383-I667 HydrophobicContact CE2-CG2 4.14Å; F383-I667 HydrophobicContact CG-CD1 4.38Å; F383-I667 HydrophobicContact CG-CG2 4.18Å; F383-I667 HydrophobicContact CZ-CG2 4.22Å; I667-Q669 HydrophobicContact CG2-CB 3.87Å; I667-S678 PolarHBondContact N-O 3.42Å; I667-S678 PolarHBondContact O-N 3.01Å; I667-A680 HydrophobicContact CD1-CB 3.6Å
668T98.6Very high96.4Very high1 Ų120 Ų201%0.00610%0.101CC..  trans-96.53.3179.164.50000113.1I379 S380 A381 P598 L601 Q602 M605 L670 A671 L677I379-T668 HydrophobicContact CG2-CG2 3.95Å; S380-T668 PolarHBondContact O-N 3.36Å; S380-T668 PolarHBondContact O-OG1 2.94Å; A381-T668 WeakPolarHBondContact CA-OG1 3.44Å; P598-T668 WeakPolarHBondContact CA-O 3.44Å; P598-T668 PolarHBondContact O-OG1 3.49Å; L601-T668 HydrophobicContact CB-CG2 4.29Å; L601-T668 HydrophobicContact CD2-CG2 4.15Å; L601-T668 HydrophobicContact CG-CG2 3.78Å; Q602-T668 HydrophobicContact CB-CG2 4.46Å; M605-T668 HydrophobicContact CG-CG2 4.38Å; T668-L670 PolarHBondContact O-N 3Å; T668-A671 WeakPolarHBondContact O-CB 3.41Å; T668-A671 PolarHBondContact O-N 2.91Å; T668-L677 HydrophobicContact CG2-CD2 4.06Å
669Q98.3Very high96.8Very high17 Ų1714.9 Ų14.98%0.0798%0.079CC..THydrogen-bonded Turntrans-59-21.2-176.8-155.2174.26.500113.7R160 A381 F383 P598 I667R160-Q669 HydrophobicContact CB-CG 4.31Å; R160-Q669 WeakPolarHBondContact CD-O 3.49Å; R160-Q669 PolarHBondContact NH1-O 3.41Å; R160-Q669 PolarHBondContact O-NE2 3.23Å; R160-Q669 PolarHBondContact O-OE1 3.29Å; A381-Q669 VanDerWaalsContact O-CB 3.26Å; A381-Q669 WeakPolarHBondContact O-CB 3.09Å; A381-Q669 VanDerWaalsContact O-CG 3.27Å; A381-Q669 WeakPolarHBondContact O-CG 3.46Å; F383-Q669 HydrophobicContact CD2-CB 4.03Å; F383-Q669 VanDerWaalsContact CD2-OE1 3.3Å; F383-Q669 HydrophobicContact CE2-CB 4.07Å; P598-Q669 HydrophobicContact CG-CG 4.43Å; I667-Q669 HydrophobicContact CG2-CB 3.87Å
670L98.1Very high97.2Very high4 Ų413.9 Ų13.92%0.0217%0.074CC..THydrogen-bonded Turntrans-9112.6176.9-55.7-168.4000114.7A132 V134 L157 R160 I161 F383 T668 G672 L673 T674 S678A132-L670 HydrophobicContact CB-CD1 4.38Å; V134-L670 HydrophobicContact CG1-CD1 4.21Å; L157-L670 HydrophobicContact CD2-CB 4.35Å; L157-L670 HydrophobicContact CD2-CD1 3.67Å; L157-L670 HydrophobicContact CD2-CD2 3.85Å; L157-L670 HydrophobicContact CD2-CG 4.16Å; R160-L670 HydrophobicContact CB-CD2 4.16Å; I161-L670 HydrophobicContact CG1-CD2 4.31Å; F383-L670 HydrophobicContact CE2-CD1 4.3Å; F383-L670 HydrophobicContact CE2-CD2 3.61Å; F383-L670 HydrophobicContact CE2-CG 3.77Å; F383-L670 HydrophobicContact CZ-CD1 3.84Å; F383-L670 HydrophobicContact CZ-CD2 4.03Å; F383-L670 HydrophobicContact CZ-CG 3.76Å; T668-L670 PolarHBondContact O-N 3Å; L670-G672 PolarHBondContact O-N 3.08Å; L670-L673 WeakPolarHBondContact O-CA 3.24Å; L670-L673 VanDerWaalsContact O-CB 3.31Å; L670-L673 WeakPolarHBondContact O-CB 3.45Å; L670-L673 PolarHBondContact O-N 3.38Å; L670-T674 HydrophobicContact CB-CG2 3.85Å; L670-T674 HydrophobicContact CD1-CG2 4.19Å; L670-S678 WeakPolarHBondContact CD1-OG 3.34Å
671A97.3Very high97.5Very high3 Ų311.2 Ų11.23%0.0256%0.06CC..THydrogen-bonded Turntrans-41.4127.7172.800000112.9R160 P598 L601 T668 L673R160-A671 PolarHBondContact NH1-O 2.77Å; P598-A671 HydrophobicContact CG-CB 4.49Å; L601-A671 HydrophobicContact CB-CB 4.22Å; L601-A671 HydrophobicContact CD2-CB 3.81Å; T668-A671 WeakPolarHBondContact O-CB 3.41Å; T668-A671 PolarHBondContact O-N 2.91Å; A671-L673 VanDerWaalsContact C-N 3.25Å; A671-L673 PolarHBondContact O-N 3.41Å
672G94.6Very high97.6Very high19 Ų1910.9 Ų10.920%0.1966%0.057CC..THydrogen-bonded Turntrans71.65-177.900000116.1L670L670-G672 PolarHBondContact O-N 3.08Å
673L97Very high97.7Very high16 Ų167 Ų78%0.0844%0.039CC..THydrogen-bonded Turntrans-116-14.6-178.9-56.5179.3000114.4R153 E156 L157 R160 L670 A671R153-L673 HydrophobicContact CG-CD2 4.33Å; R153-L673 VanDerWaalsContact CZ-O 3.22Å; R153-L673 PolarHBondContact NE-O 3.35Å; R153-L673 PolarHBondContact NH2-O 3.38Å; E156-L673 HydrophobicContact CB-CD1 4.26Å; E156-L673 HydrophobicContact CB-CD2 4.48Å; E156-L673 HydrophobicContact CG-CD1 3.86Å; E156-L673 HydrophobicContact CG-CD2 4.31Å; L157-L673 HydrophobicContact CD2-CB 3.72Å; L157-L673 HydrophobicContact CD2-CD1 4.08Å; L157-L673 HydrophobicContact CG-CB 4.15Å; L157-L673 HydrophobicContact CG-CD1 4.17Å; R160-L673 VanDerWaalsContact CZ-CD1 3.48Å; L670-L673 WeakPolarHBondContact O-CA 3.24Å; L670-L673 VanDerWaalsContact O-CB 3.31Å; L670-L673 WeakPolarHBondContact O-CB 3.45Å; L670-L673 PolarHBondContact O-N 3.38Å; A671-L673 VanDerWaalsContact C-N 3.25Å; A671-L673 PolarHBondContact O-N 3.41Å
674T97.4Very high97.6Very high1 Ų15.5 Ų5.51%0.0063%0.034CC..  trans-156.9162.5176.1-169.90000108.4N133 L670 H676N133-T674 PolarHBondContact O-OG1 2.95Å; L670-T674 HydrophobicContact CB-CG2 3.85Å; L670-T674 HydrophobicContact CD1-CG2 4.19Å; T674-H676 WeakPolarHBondContact CG2-O 3.42Å
675D97Very high97.2Very high5 Ų55.4 Ų5.43%0.0273%0.033CC..SBendtrans-92.78.4174.150.7-20.2000113.2C135 N145 L585 P587 L590C135-D675 PolarHBondContact SG-OD1 2.78Å; N145-D675 WeakPolarHBondContact CB-OD2 3.4Å; N145-D675 PolarHBondContact ND2-OD2 3.01Å; L585-D675 VanDerWaalsContact CB-O 3.24Å; L585-D675 WeakPolarHBondContact CB-O 3.34Å; L585-D675 PolarHBondContact N-O 3.26Å; P587-D675 HydrophobicContact CG-CB 4.4Å; L590-D675 HydrophobicContact CD1-CB 4.12Å; L590-D675 HydrophobicContact CD2-CB 4.34Å
676H98.3Very high96.7Very high10 Ų106.6 Ų6.65%0.0464%0.042CC..BIsolated β-bridgetrans-114142.2171.7-71.9-124000113N133 D543 T583 D644 T674N133-H676 HydrophobicContact CB-CB 4.04Å; N133-H676 PolarHBondContact ND2-NE2 2.77Å; D543-H676 IonicContact OD2-CE1 2.67Å; D543-H676 PolarHBondContact OD2-CE1 2.85Å; D543-H676 VanDerWaalsContact OD2-CE1 3.25Å; D543-H676 IonicContact OD2-NE2 3.62Å; T583-H676 CarbonylContact O-C 3.57Å; T583-H676 VanDerWaalsContact O-CA 3.32Å; T583-H676 WeakPolarHBondContact O-CA 3.44Å; D644-H676 IonicContact OD1-ND1 2.75Å; D644-H676 PolarHBondContact OD1-ND1 2.86Å; D644-H676 IonicContact OD2-CE1 3.43Å; D644-H676 IonicContact OD2-CG 3.03Å; D644-H676 IonicContact OD2-ND1 2.75Å; D644-H676 PolarHBondContact OD2-ND1 2.76Å; T674-H676 WeakPolarHBondContact CG2-O 3.42Å
677L98.5Very high95.7Very high2 Ų28 Ų81%0.015%0.051CC..  trans-74.3133.8159.2-61.1-175.8000109.2L581 T583 L585 L601 M605 L615 T668L581-L677 HydrophobicContact CD2-CD1 3.51Å; L581-L677 HydrophobicContact CG-CD1 4.16Å; T583-L677 PolarHBondContact O-N 3.38Å; L585-L677 HydrophobicContact CD1-CD2 4.34Å; L585-L677 HydrophobicContact CD2-CD2 4.03Å; L585-L677 HydrophobicContact CD2-CG 4.2Å; L585-L677 HydrophobicContact CG-CD2 4.42Å; L585-L677 HydrophobicContact CG-CG 4.48Å; L601-L677 HydrophobicContact CD2-CD2 3.94Å; L601-L677 HydrophobicContact CG-CD2 4.47Å; M605-L677 HydrophobicContact CG-CD1 4.13Å; M605-L677 HydrophobicContact SD-CD1 3.93Å; L615-L677 HydrophobicContact CD2-CD1 4.44Å; T668-L677 HydrophobicContact CG2-CD2 4.06Å
678S98.6Very high94Very high0 Ų010.9 Ų10.90%08%0.08CC..EExtended strand (participates in β ladder)trans-76.6150.9172.9-41.80000110S131 A132 I667 L670S131-S678 WeakPolarHBondContact O-CA 3.41Å; S131-S678 WeakPolarHBondContact O-CB 3.43Å; A132-S678 VanDerWaalsContact CB-OG 3.22Å; A132-S678 WeakPolarHBondContact CB-OG 3.41Å; I667-S678 PolarHBondContact N-O 3.42Å; I667-S678 PolarHBondContact O-N 3.01Å; L670-S678 WeakPolarHBondContact CD1-OG 3.34Å
679V98.7Very high92Very high1 Ų118.6 Ų18.61%0.00612%0.116CC..EExtended strand (participates in β ladder)trans-118.1140.7-180-178.20000108.6C130 S131 T583 D644 I646 F664 F666C130-V679 CarbonylContact C-O 3.6Å; C130-V679 VanDerWaalsContact CA-O 3.23Å; C130-V679 WeakPolarHBondContact CA-O 3.44Å; C130-V679 PolarHBondContact SG-O 3.01Å; S131-V679 PolarHBondContact N-O 3.06Å; S131-V679 PolarHBondContact O-N 2.65Å; T583-V679 HydrophobicContact CG2-CG2 3.63Å; D644-V679 HydrophobicContact CB-CG2 3.96Å; I646-V679 HydrophobicContact CD1-CB 4.43Å; I646-V679 HydrophobicContact CD1-CG1 4.08Å; I646-V679 WeakPolarHBondContact CD1-O 3.47Å; I646-V679 HydrophobicContact CG1-CG1 4.1Å; F664-V679 HydrophobicContact CE1-CG1 3.61Å; F664-V679 HydrophobicContact CE2-CG1 4.15Å; F664-V679 HydrophobicContact CZ-CG1 3.29Å; F666-V679 HydrophobicContact CD1-CG2 4.15Å; F666-V679 HydrophobicContact CE1-CG2 4.32Å
680A98.7Very high89.6Confident1 Ų126.7 Ų26.71%0.00815%0.154CC..EExtended strand (participates in β ladder)trans-138154.3173.100000113.4F129 C130 P384 F664 S665 I667F129-A680 CarbonylContact O-C 3.5Å; F129-A680 WeakPolarHBondContact O-CA 3.38Å; F129-A680 VanDerWaalsContact O-CB 3.3Å; F129-A680 WeakPolarHBondContact O-CB 3.4Å; C130-A680 HydrophobicContact CB-CB 4Å; P384-A680 HydrophobicContact CG-CB 3.81Å; F664-A680 WeakPolarHBondContact CA-O 3.42Å; S665-A680 PolarHBondContact N-O 2.89Å; S665-A680 PolarHBondContact O-N 2.98Å; I667-A680 HydrophobicContact CD1-CB 3.6Å
681M98.3Very high86.6Confident2 Ų235.3 Ų35.31%0.0119%0.194CC..EExtended strand (participates in β ladder)trans-139.6138.4179.6-177-179.673.600109.5C128 F129 V539 P568 I646 Y648 I661 E663 F664 L683C128-M681 WeakPolarHBondContact CA-O 3.33Å; F129-M681 HydrophobicContact CD2-CE 4.14Å; F129-M681 PolarHBondContact N-O 3.02Å; F129-M681 PolarHBondContact O-N 2.86Å; V539-M681 HydrophobicContact CG1-CE 4.42Å; V539-M681 HydrophobicContact CG2-CE 4.46Å; P568-M681 HydrophobicContact CG-SD 3.74Å; I646-M681 HydrophobicContact CB-CB 4.49Å; I646-M681 HydrophobicContact CD1-CB 4.25Å; I646-M681 HydrophobicContact CG2-CB 4.01Å; I646-M681 HydrophobicContact CG2-CE 3.63Å; I646-M681 HydrophobicContact CG2-SD 4.04Å; Y648-M681 HydrophobicContact CD1-CE 4.42Å; Y648-M681 HydrophobicContact CD1-SD 4.14Å; I661-M681 HydrophobicContact CG2-CG 4.4Å; E663-M681 CarbonylContact O-C 3.54Å; E663-M681 WeakPolarHBondContact O-CA 3.43Å; F664-M681 HydrophobicContact CD2-CB 4.02Å; F664-M681 HydrophobicContact CD2-CG 4.13Å; F664-M681 HydrophobicContact CE2-CB 4.34Å; M681-L683 HydrophobicContact CE-CB 4.38Å; M681-L683 HydrophobicContact CE-CD1 4.37Å; M681-L683 HydrophobicContact CE-CD2 4.41Å
682R97.4Very high83.7Confident16 Ų1644.6 Ų44.66%0.0625%0.254CS..EExtended strand (participates in β ladder)trans-110.7124.5168.4-168.4179.9-57.9-77.3-4.5109.4F127 A385 E662 E663F127-R682 WeakPolarHBondContact O-CA 3.3Å; A385-R682 PolarHBondContact O-NH2 3.1Å; E662-R682 HydrophobicContact CB-CB 4.29Å; E662-R682 HydrophobicContact CB-CG 4.21Å; E662-R682 PolarHBondContact N-O 2.94Å; E662-R682 WeakPolarHBondContact OE2-CD 3.18Å; E662-R682 WeakPolarHBondContact OE2-CG 3.47Å; E663-R682 HydrophobicContact CB-CB 3.64Å; E663-R682 PolarHBondContact O-N 3.34Å; E663-R682 IonicContact OE2-CZ 3.18Å; E663-R682 IonicContact OE2-NE 2.83Å; E663-R682 PolarHBondContact OE2-NE 3.18Å; E663-R682 IonicContact OE2-NH2 2.71Å; E663-R682 PolarHBondContact OE2-NH2 2.81Å; E663-R682 VanDerWaalsContact OE2-NH2 3.07Å
683L95.2Very high83.2Confident0 Ų045.9 Ų45.90%026%0.257CS..EExtended strand (participates in β ladder)trans-119.4114-174.8-166.371.2000108.9S126 F127 F129 F537 V539 Y648 L659 D660 I661 M681S126-L683 CarbonylContact C-O 3.56Å; S126-L683 VanDerWaalsContact CA-O 3.29Å; S126-L683 WeakPolarHBondContact CA-O 3.29Å; F127-L683 PolarHBondContact N-O 3.04Å; F127-L683 PolarHBondContact O-N 2.99Å; F129-L683 HydrophobicContact CD2-CB 4.47Å; F129-L683 HydrophobicContact CE2-CB 3.84Å; F129-L683 HydrophobicContact CE2-CD2 4.21Å; F537-L683 HydrophobicContact CB-CD2 4Å; V539-L683 HydrophobicContact CG2-CD2 4.44Å; Y648-L683 HydrophobicContact CD2-CD1 4.39Å; Y648-L683 HydrophobicContact CG-CD1 4.37Å; L659-L683 HydrophobicContact CB-CD1 4.2Å; L659-L683 HydrophobicContact CD1-CD1 4.45Å; L659-L683 HydrophobicContact CD1-CD2 3.89Å; L659-L683 HydrophobicContact CD1-CG 4.49Å; L659-L683 HydrophobicContact CD2-CD2 3.85Å; L659-L683 HydrophobicContact CD2-CG 4.02Å; L659-L683 HydrophobicContact CG-CD2 4.38Å; D660-L683 CarbonylContact O-C 3.38Å; I661-L683 HydrophobicContact CG1-CD1 4.29Å; M681-L683 HydrophobicContact CE-CB 4.38Å; M681-L683 HydrophobicContact CE-CD1 4.37Å; M681-L683 HydrophobicContact CE-CD2 4.41Å
684A93.3Very high82.5Confident9 Ų947.4 Ų47.47%0.07427%0.266CS..EExtended strand (participates in β ladder)trans-79.8134.8169.900000110.1L659 D660 E662L659-A684 WeakPolarHBondContact CA-O 3.46Å; D660-A684 PolarHBondContact N-O 3.22Å; D660-A684 PolarHBondContact O-N 3.25Å; E662-A684 HydrophobicContact CG-CB 3.78Å
685V91.4Very high81.6Confident0 Ų050 Ų500%028%0.28CS..EExtended strand (participates in β ladder)trans-102.3128.1164.5-168.80000106.8W120 R125 F127 A536 W657 L659W120-V685 HydrophobicContact CZ2-CB 4.24Å; W120-V685 HydrophobicContact CZ2-CG1 4.1Å; R125-V685 PolarHBondContact N-O 2.9Å; R125-V685 PolarHBondContact O-N 3.23Å; F127-V685 HydrophobicContact CD2-CG2 4Å; F127-V685 HydrophobicContact CE2-CG2 3.9Å; A536-V685 HydrophobicContact CB-CG2 4.4Å; A536-V685 WeakPolarHBondContact O-CG2 3.39Å; W657-V685 HydrophobicContact CB-CG1 4.08Å; W657-V685 HydrophobicContact CD2-CG1 4.1Å; W657-V685 HydrophobicContact CE3-CG1 3.93Å; W657-V685 HydrophobicContact CG-CG1 4.19Å; L659-V685 HydrophobicContact CD2-CG2 3.88Å
686S87.5Confident80.7Confident28 Ų2852.6 Ų52.620%0.19630%0.295CS..EExtended strand (participates in β ladder)trans-132.1146.8179.961.80000111.3P122 W657 K658P122-S686 VanDerWaalsContact O-CA 3.27Å; P122-S686 WeakPolarHBondContact O-CA 3.42Å; W657-S686 CarbonylContact C-O 3.6Å; W657-S686 VanDerWaalsContact CA-O 3.23Å; W657-S686 WeakPolarHBondContact CA-O 3.34Å; K658-S686 PolarHBondContact N-O 2.85Å; K658-S686 PolarHBondContact O-N 2.69Å; K658-S686 PolarHBondContact O-OG 2.84Å
687T78.1Confident79.6Confident33 Ų3355.3 Ų55.320%0.20231%0.311CS..EExtended strand (participates in β ladder)trans-73.2133159.7300000109.1P122 D656 E689P122-T687 HydrophobicContact CB-CG2 3.67Å; P122-T687 HydrophobicContact CG-CG2 3.47Å; P122-T687 VanDerWaalsContact CG-CG2 3.47Å; D656-T687 WeakPolarHBondContact O-CA 3.44Å; T687-E689 PolarHBondContact O-N 3.26Å
688G63.1Low78.4Confident60 Ų6058.9 Ų58.962%0.61933%0.331SS*.SBendtrans-67.112.6-175.500000117D656 E690D656-G688 PolarHBondContact O-N 3.22Å; G688-E690 PolarHBondContact O-N 2.78Å
689E56.4Low76.9Confident163 Ų16363.1 Ų63.176%0.76235%0.354SS*.  trans-82.696.4172.2-64.5-174.9156.300109.6T687T687-E689 PolarHBondContact O-N 3.26Å
690E46.4Very low75.3Confident187 Ų18767.8 Ų67.887%0.87438%0.381SS*.  trans-63.5132.7157-68.7-173.6142.900108.4G688G688-E690 PolarHBondContact O-N 2.78Å
691E36.8Very low73.3Confident185 Ų18573.4 Ų73.486%0.86441%0.412SS*.  trans-60.5134.7174-93-170.4141.900110.5
692P35.9Very low71Confident198 Ų19879.9 Ų79.9100%1.28645%0.449SS*.  trans-77.70-173.131.7-37.3000115.7

Retrieved 692 of 692 residues in 169.9 ms (Link to these results)

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