A0A087XAD6_POEFO Loading...

NHL repeat-containing protein 2

Required for normal embryonic development.

AlphaFold DB , UniProt , Accession A0A087XAD6, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 721 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
1F34.8Very low52.4Low274 Ų27498.9 Ų98.9100%1.20258%0.583SS**  0860-61.1-87000106.7
2G34.7Very low55.3Low87 Ų8797.8 Ų97.890%0.89758%0.578SS**  cis93.446.435.100000111
3A32.6Very low57.8Low94 Ų9498.7 Ų98.778%0.77757%0.565SS**  trans-112.6113.2166.300000107.4M5A3-M5 PolarHBondContact O-N 3.13Å; A3-M5 VanDerWaalsContact O-N 3.13Å
4I35.6Very low60.1Low167 Ų16791.6 Ų91.686%0.85653%0.525SS*.  trans-66.1105.4171.4-64.6165.7000105.6A6I4-A6 PolarHBondContact O-N 3.1Å; I4-A6 VanDerWaalsContact O-N 3.1Å
5M36.6Very low62Low180 Ų18094.5 Ų94.589%0.88753%0.529SS*.  trans-65.5107.5163.2-77.2-167.3-69.600106.2A3 S7A3-M5 PolarHBondContact O-N 3.13Å; A3-M5 VanDerWaalsContact O-N 3.13Å; M5-S7 PolarHBondContact O-N 3.14Å; M5-S7 VanDerWaalsContact O-N 3.14Å
6A41.3Very low63.7Low62 Ų6293.3 Ų93.351%0.51253%0.527SS..  trans-57119.2165.300000106.8I4 H8I4-A6 PolarHBondContact O-N 3.1Å; I4-A6 VanDerWaalsContact O-N 3.1Å; A6-H8 VanDerWaalsContact C-N 3.28Å; A6-H8 PolarHBondContact O-CD2 3.19Å; A6-H8 PolarHBondContact O-N 3.36Å
7S50.8Low65.3Low86 Ų8688.6 Ų88.660%0.60150%0.5SS*.  trans-71.790.3174.962.70000107.9M5M5-S7 PolarHBondContact O-N 3.14Å; M5-S7 VanDerWaalsContact O-N 3.14Å
8H62Low67Low106 Ų10684.1 Ų84.149%0.49147%0.474SS..  trans-60.8146.3172.1-68.4-70.5000110.2A6A6-H8 VanDerWaalsContact C-N 3.28Å; A6-H8 PolarHBondContact O-CD2 3.19Å; A6-H8 PolarHBondContact O-N 3.36Å
9S74.3Confident68.4Low1 Ų181.8 Ų81.81%0.00746%0.464CS..  trans-93.1142.6-173.9-146.30000112.1D50 L51 K52 L156S9-D50 WeakPolarHBondContact CB-O 3.33Å; S9-D50 PolarHBondContact OG-O 3.43Å; S9-L51 WeakPolarHBondContact OG-CA 3.49Å; S9-L51 WeakPolarHBondContact OG-CD2 3.39Å; S9-K52 PolarHBondContact N-O 3.48Å; S9-K52 VanDerWaalsContact N-O 3.15Å; S9-L156 WeakPolarHBondContact O-CD2 3.49Å
10S84.3Confident69.8Low13 Ų1384 Ų849%0.09147%0.47CS..  trans-108.9163.7172.8700000111.9V12 R13 E157S10-V12 PolarHBondContact O-N 3.28Å; S10-V12 VanDerWaalsContact O-N 3.11Å; S10-R13 PolarHBondContact O-N 3.05Å; S10-R13 VanDerWaalsContact O-N 3.07Å; S10-E157 WeakPolarHBondContact CB-OE1 3.33Å; S10-E157 PolarHBondContact OG-OE1 3.01Å
11L89.4Confident71.1Confident18 Ų1880.4 Ų80.49%0.09445%0.45CS..Hα-helixtrans-59.1-24.5179.7-65.3-179.3000112.9R13 L14 F15 L156 V158 T163 V165 L173L11-R13 PolarHBondContact O-N 2.58Å; L11-L14 WeakPolarHBondContact O-CB 3.23Å; L11-L14 PolarHBondContact O-N 3.47Å; L11-F15 PolarHBondContact O-N 3.33Å; L11-F15 VanDerWaalsContact O-N 3.13Å; L11-L156 WeakPolarHBondContact CB-O 3.35Å; L11-L156 HydrophobicContact CG-CB 4.31Å; L11-L156 WeakPolarHBondContact CG-O 3.43Å; L11-L156 PolarHBondContact N-O 2.87Å; L11-L156 VanDerWaalsContact N-O 3.11Å; L11-V158 HydrophobicContact CD1-CG2 3.95Å; L11-T163 HydrophobicContact CD1-CG2 4.2Å; L11-V165 HydrophobicContact CD1-CG2 4.16Å; L11-V165 HydrophobicContact CD2-CG1 4.18Å; L11-V165 HydrophobicContact CD2-CG2 3.98Å; L11-L173 HydrophobicContact CD2-CD1 4.47Å; L11-L173 HydrophobicContact CD2-CD2 4Å
12V87.6Confident73.9Confident86 Ų8668.7 Ų68.752%0.52140%0.4SS..Hα-helixtrans-58-33176.2177.80000112.2S10 L14 P16 E157S10-V12 PolarHBondContact O-N 3.28Å; S10-V12 VanDerWaalsContact O-N 3.11Å; V12-L14 VanDerWaalsContact C-N 3.34Å; V12-P16 VanDerWaalsContact O-CD 3.29Å; V12-P16 WeakPolarHBondContact O-CD 3.44Å; V12-E157 WeakPolarHBondContact CG2-OE2 3.48Å
13R87.8Confident76.9Confident109 Ų10972.2 Ų72.241%0.41139%0.387SS..Hα-helixtrans-74.4-27.2177.7-64.3-167.7-177.6-171.15.5112.9S10 L11 I17 D50 L51S10-R13 PolarHBondContact O-N 3.05Å; S10-R13 VanDerWaalsContact O-N 3.07Å; L11-R13 PolarHBondContact O-N 2.58Å; R13-I17 WeakPolarHBondContact O-CD1 3.36Å; R13-D50 IonicContact NH1-OD2 3.95Å; R13-L51 HydrophobicContact CB-CD2 3.93Å
14L90.4Very high79.9Confident0 Ų069.1 Ų69.10%036%0.362CS..Hα-helixtrans-76.4-39.7179.2-17563.3000111.7L11 V12 I17 Q18 Y41 I45L11-L14 WeakPolarHBondContact O-CB 3.23Å; L11-L14 PolarHBondContact O-N 3.47Å; V12-L14 VanDerWaalsContact C-N 3.34Å; L14-I17 HydrophobicContact CD1-CD1 4.4Å; L14-I17 WeakPolarHBondContact O-CB 3.06Å; L14-I17 PolarHBondContact O-N 2.79Å; L14-Q18 HydrophobicContact CG-CB 4.4Å; L14-Q18 PolarHBondContact O-N 3.24Å; L14-Y41 VanDerWaalsContact CD1-OH 3.25Å; L14-Y41 WeakPolarHBondContact CD1-OH 3.15Å; L14-I45 HydrophobicContact CD1-CD1 3.35Å
15F88.3Confident82.8Confident135 Ų13561.5 Ų61.559%0.59232%0.322SS*.Hα-helixtrans-51.4-53-168.8-176.1-94.1000114.2L11 I17 Q18 S19L11-F15 PolarHBondContact O-N 3.33Å; L11-F15 VanDerWaalsContact O-N 3.13Å; F15-I17 PolarHBondContact O-N 3.34Å; F15-I17 VanDerWaalsContact O-N 3.09Å; F15-Q18 PolarHBondContact O-N 2.88Å; F15-S19 WeakPolarHBondContact O-CB 3.24Å; F15-S19 PolarHBondContact O-N 3.48Å; F15-S19 PolarHBondContact O-OG 3.38Å
16P89.1Confident85.6Confident75 Ų7558.3 Ų58.349%0.48731%0.309SS..Hα-helixtrans-63-23.7-178.6-20.833.3000114.1V12 Q20V12-P16 VanDerWaalsContact O-CD 3.29Å; V12-P16 WeakPolarHBondContact O-CD 3.44Å; P16-Q20 WeakPolarHBondContact O-CG 3.47Å; P16-Q20 PolarHBondContact O-NE2 2.91Å
17I91.3Very high88.2Confident14 Ų1460.2 Ų60.27%0.07231%0.311CS..Hα-helixtrans-81.6-49.5179.3-38.2160.9000109.3R13 L14 F15 Q20 Y41 I45 L51R13-I17 WeakPolarHBondContact O-CD1 3.36Å; L14-I17 HydrophobicContact CD1-CD1 4.4Å; L14-I17 WeakPolarHBondContact O-CB 3.06Å; L14-I17 PolarHBondContact O-N 2.79Å; F15-I17 PolarHBondContact O-N 3.34Å; F15-I17 VanDerWaalsContact O-N 3.09Å; I17-Q20 PolarHBondContact O-N 3.2Å; I17-Y41 HydrophobicContact CB-CE2 4.31Å; I17-Y41 HydrophobicContact CG2-CD2 4.4Å; I17-Y41 HydrophobicContact CG2-CE2 3.72Å; I17-I45 HydrophobicContact CD1-CD1 4.47Å; I17-L51 HydrophobicContact CD1-CD1 4.18Å
18Q95.2Very high90.3Very high6 Ų656.5 Ų56.53%0.02829%0.285CS..Hα-helixtrans-68.1-38.1-176.8-170.1-179.2-26.400111.3L14 F15 Q20 L21 D22 S176L14-Q18 HydrophobicContact CG-CB 4.4Å; L14-Q18 PolarHBondContact O-N 3.24Å; F15-Q18 PolarHBondContact O-N 2.88Å; Q18-Q20 PolarHBondContact O-N 2.83Å; Q18-Q20 VanDerWaalsContact O-N 3.11Å; Q18-L21 CarbonylContact O-C 3.08Å; Q18-L21 WeakPolarHBondContact O-CA 3.34Å; Q18-L21 WeakPolarHBondContact O-CB 3.47Å; Q18-L21 PolarHBondContact O-N 2.87Å; Q18-D22 PolarHBondContact O-N 2.97Å; Q18-S176 PolarHBondContact NE2-O 3.15Å; Q18-S176 PolarHBondContact OE1-O 2.83Å; Q18-S176 PolarHBondContact OE1-OG 3.42Å
19S93.9Very high91.9Very high41 Ų4157.5 Ų57.529%0.28730%0.299SS..Hα-helixtrans-59.5-27.7177.6-56.30000113.5F15 Y23F15-S19 WeakPolarHBondContact O-CB 3.24Å; F15-S19 PolarHBondContact O-N 3.48Å; F15-S19 PolarHBondContact O-OG 3.38Å; S19-Y23 PolarHBondContact O-N 2.04Å; S19-Y23 VanDerWaalsContact O-N 3.11Å
20Q95.5Very high93Very high125 Ų12560.9 Ų60.958%0.58432%0.32SS*.Hα-helixtrans-70.4-38.7173.6-66.1174.513.400111.8P16 I17 Q18 A24P16-Q20 WeakPolarHBondContact O-CG 3.47Å; P16-Q20 PolarHBondContact O-NE2 2.91Å; I17-Q20 PolarHBondContact O-N 3.2Å; Q18-Q20 PolarHBondContact O-N 2.83Å; Q18-Q20 VanDerWaalsContact O-N 3.11Å; Q20-A24 PolarHBondContact O-N 3.32Å
21L97.2Very high93.5Very high9 Ų965.4 Ų65.45%0.04734%0.339CS..Hα-helixtrans-65.8-45.8172.8172.866.6000110.2Q18 Y23 A24 L25 L37 V38 Y41 F175 F189Q18-L21 CarbonylContact O-C 3.08Å; Q18-L21 WeakPolarHBondContact O-CA 3.34Å; Q18-L21 WeakPolarHBondContact O-CB 3.47Å; Q18-L21 PolarHBondContact O-N 2.87Å; L21-Y23 VanDerWaalsContact C-N 3.33Å; L21-Y23 PolarHBondContact O-N 2.78Å; L21-A24 CarbonylContact O-C 3.59Å; L21-A24 PolarHBondContact O-N 3.3Å; L21-A24 VanDerWaalsContact O-N 3.08Å; L21-L25 HydrophobicContact CD1-CD1 4.04Å; L21-L25 HydrophobicContact CD1-CD2 4.34Å; L21-L25 HydrophobicContact CD1-CG 3.92Å; L21-L25 HydrophobicContact CD2-CD1 4.24Å; L21-L25 HydrophobicContact CG-CD1 3.75Å; L21-L25 HydrophobicContact CG-CG 4.09Å; L21-L25 WeakPolarHBondContact O-CG 3.31Å; L21-L25 PolarHBondContact O-N 3.26Å; L21-L37 HydrophobicContact CD1-CB 3.89Å; L21-V38 HydrophobicContact CD1-CG2 4.43Å; L21-V38 HydrophobicContact CD2-CG2 4.34Å; L21-Y41 HydrophobicContact CB-CD2 3.84Å; L21-Y41 HydrophobicContact CB-CE2 4.27Å; L21-Y41 HydrophobicContact CB-CG 4.4Å; L21-Y41 HydrophobicContact CD2-CD1 3.97Å; L21-Y41 HydrophobicContact CD2-CD2 3.88Å; L21-Y41 HydrophobicContact CD2-CE1 4.45Å; L21-Y41 HydrophobicContact CD2-CE2 4.33Å; L21-Y41 HydrophobicContact CD2-CG 3.66Å; L21-Y41 HydrophobicContact CG-CD2 4.38Å; L21-Y41 HydrophobicContact CG-CG 4.46Å; L21-F175 HydrophobicContact CD2-CD1 4.45Å; L21-F175 HydrophobicContact CD2-CE1 3.75Å; L21-F189 HydrophobicContact CD2-CE1 4.21Å; L21-F189 HydrophobicContact CD2-CZ 4.47Å
22D95.1Very high93.9Very high29 Ų2969.4 Ų69.416%0.15536%0.357CS..Hα-helixtrans-57.7-45.8-179.3-66.8-40.6000111.5Q18 A24 L25 D26 R185Q18-D22 PolarHBondContact O-N 2.97Å; D22-A24 VanDerWaalsContact C-N 3.32Å; D22-A24 PolarHBondContact O-N 2.95Å; D22-L25 PolarHBondContact O-N 3.24Å; D22-D26 VanDerWaalsContact O-CG 3.31Å; D22-D26 PolarHBondContact O-N 2.96Å; D22-R185 VanDerWaalsContact CG-NH1 3.35Å; D22-R185 IonicContact OD1-CZ 3.71Å; D22-R185 IonicContact OD1-NH1 2.82Å; D22-R185 PolarHBondContact OD1-NH1 2.94Å; D22-R185 IonicContact OD2-NH1 3.82Å
23Y95.8Very high94.4Very high161 Ų16169.1 Ų69.163%0.63135%0.35SS*.Hα-helixtrans-59.3-43175.3-175.5-86.1000112.1S19 L21 L25 D26 D27S19-Y23 PolarHBondContact O-N 2.04Å; S19-Y23 VanDerWaalsContact O-N 3.11Å; L21-Y23 VanDerWaalsContact C-N 3.33Å; L21-Y23 PolarHBondContact O-N 2.78Å; Y23-L25 VanDerWaalsContact C-N 3.35Å; Y23-L25 PolarHBondContact O-N 2.8Å; Y23-D26 PolarHBondContact O-N 3.2Å; Y23-D27 WeakPolarHBondContact CE1-OD2 3.32Å; Y23-D27 PolarHBondContact O-N 3.34Å
24A96.6Very high94.8Very high29 Ų2966.8 Ų66.824%0.2434%0.344CS..Hα-helixtrans-67.9-33.8177.700000112.7Q20 L21 D22 D27 A28 L37Q20-A24 PolarHBondContact O-N 3.32Å; L21-A24 CarbonylContact O-C 3.59Å; L21-A24 PolarHBondContact O-N 3.3Å; L21-A24 VanDerWaalsContact O-N 3.08Å; D22-A24 VanDerWaalsContact C-N 3.32Å; D22-A24 PolarHBondContact O-N 2.95Å; A24-D27 PolarHBondContact O-N 3.08Å; A24-A28 WeakPolarHBondContact O-CB 3.43Å; A24-A28 PolarHBondContact O-N 3.46Å; A24-L37 HydrophobicContact CB-CD1 3.94Å; A24-L37 HydrophobicContact CB-CD2 4.08Å
25L96.9Very high95.2Very high6 Ų669.9 Ų69.93%0.03136%0.358CS..Hα-helixtrans-70.2-32.3176.9-72.7173.5000112.7L21 D22 Y23 D27 A28 K34 L37 V38 L188 F189L21-L25 HydrophobicContact CD1-CD1 4.04Å; L21-L25 HydrophobicContact CD1-CD2 4.34Å; L21-L25 HydrophobicContact CD1-CG 3.92Å; L21-L25 HydrophobicContact CD2-CD1 4.24Å; L21-L25 HydrophobicContact CG-CD1 3.75Å; L21-L25 HydrophobicContact CG-CG 4.09Å; L21-L25 WeakPolarHBondContact O-CG 3.31Å; L21-L25 PolarHBondContact O-N 3.26Å; D22-L25 PolarHBondContact O-N 3.24Å; Y23-L25 VanDerWaalsContact C-N 3.35Å; Y23-L25 PolarHBondContact O-N 2.8Å; L25-D27 VanDerWaalsContact C-N 3.34Å; L25-A28 PolarHBondContact O-N 2.88Å; L25-K34 HydrophobicContact CD2-CB 3.77Å; L25-K34 HydrophobicContact CD2-CG 3.87Å; L25-L37 HydrophobicContact CD2-CB 4.27Å; L25-L37 HydrophobicContact CD2-CD1 4.23Å; L25-V38 HydrophobicContact CD1-CG2 4.41Å; L25-V38 HydrophobicContact CD2-CG2 4.22Å; L25-L188 HydrophobicContact CD1-CD2 4.37Å; L25-L188 HydrophobicContact CD2-CD2 4.06Å; L25-F189 HydrophobicContact CD1-CE1 3.67Å; L25-F189 HydrophobicContact CD1-CZ 4Å
26D94.5Very high95.7Very high113 Ų11367.2 Ų67.260%0.60435%0.35SS*.Hα-helixtrans-71.4-31.4176.2-67.7-22000111.6D22 Y23 R185D22-D26 VanDerWaalsContact O-CG 3.31Å; D22-D26 PolarHBondContact O-N 2.96Å; Y23-D26 PolarHBondContact O-N 3.2Å; D26-R185 IonicContact OD1-CZ 3.91Å; D26-R185 IonicContact OD1-NH2 2.65Å; D26-R185 PolarHBondContact OD1-NH2 2.69Å; D26-R185 IonicContact OD2-NH2 2.8Å; D26-R185 PolarHBondContact OD2-NH2 2.85Å
27D96Very high96.1Very high102 Ų10266.1 Ų66.155%0.54534%0.339SS..Hα-helixtrans-81-20.3174-76.5-17.3000113.2Y23 A24 L25Y23-D27 WeakPolarHBondContact CE1-OD2 3.32Å; Y23-D27 PolarHBondContact O-N 3.34Å; A24-D27 PolarHBondContact O-N 3.08Å; L25-D27 VanDerWaalsContact C-N 3.34Å
28A95.9Very high96.4Very high9 Ų965.5 Ų65.57%0.07434%0.336CS..  trans-71.1128.4-176.300000112.4A24 L25 E33 K34 L37A24-A28 WeakPolarHBondContact O-CB 3.43Å; A24-A28 PolarHBondContact O-N 3.46Å; L25-A28 PolarHBondContact O-N 2.88Å; A28-E33 WeakPolarHBondContact CA-OE2 3.46Å; A28-E33 HydrophobicContact CB-CB 4.36Å; A28-E33 HydrophobicContact CB-CG 3.84Å; A28-K34 HydrophobicContact CB-CG 3.64Å; A28-K34 WeakPolarHBondContact O-CE 2.91Å; A28-L37 HydrophobicContact CB-CD1 3.98Å
29T94.6Very high96.6Very high126 Ų12667.8 Ų67.877%0.77335%0.345SS*.  trans-97.8-17.7-171.558.80000113.7E33T29-E33 PolarHBondContact N-OE2 3.36Å
30T96.8Very high96.8Very high72 Ų7271.5 Ų71.544%0.44236%0.358SS..SBendtrans-124.1151.8-177.671.40000111.6Q32 E33 K34T30-Q32 VanDerWaalsContact C-N 3.3Å; T30-Q32 PolarHBondContact O-N 3.12Å; T30-E33 PolarHBondContact O-N 2.99Å; T30-E33 VanDerWaalsContact OG1-CB 3.26Å; T30-E33 WeakPolarHBondContact OG1-CB 3.44Å; T30-E33 PolarHBondContact OG1-N 3.48Å; T30-K34 PolarHBondContact O-N 2.69Å
31Q95.9Very high96.9Very high108 Ų10866.2 Ų66.251%0.50533%0.333SS..Hα-helixtrans-60.9-39.5176.5-178.159.324.600112.1E33 K34 E35Q31-E33 VanDerWaalsContact C-N 3.35Å; Q31-E33 PolarHBondContact O-N 3.26Å; Q31-K34 PolarHBondContact O-N 2.94Å; Q31-E35 WeakPolarHBondContact CG-OE1 3.37Å; Q31-E35 PolarHBondContact NE2-OE1 3.15Å; Q31-E35 VanDerWaalsContact NE2-OE1 3.11Å; Q31-E35 WeakPolarHBondContact O-CG 3.47Å; Q31-E35 PolarHBondContact O-N 3.48Å
32Q97Very high96.9Very high102 Ų10265.8 Ų65.848%0.47733%0.331SS..Hα-helixtrans-62.5-41.9178.3-172.262.65800112T30 K34 E35 D36T30-Q32 VanDerWaalsContact C-N 3.3Å; T30-Q32 PolarHBondContact O-N 3.12Å; Q32-K34 VanDerWaalsContact C-N 3.35Å; Q32-K34 PolarHBondContact O-N 2.9Å; Q32-E35 PolarHBondContact O-N 3.24Å; Q32-D36 PolarHBondContact NE2-OD1 3.29Å; Q32-D36 WeakPolarHBondContact O-CB 3.4Å; Q32-D36 PolarHBondContact O-N 2.79Å
33E97.6Very high97Very high80 Ų8069.5 Ų69.537%0.37435%0.345SS..Hα-helixtrans-62.5-42.5176.9-178.3175.8-151.100111.4A28 T29 T30 Q31 D36 L37A28-E33 WeakPolarHBondContact CA-OE2 3.46Å; A28-E33 HydrophobicContact CB-CB 4.36Å; A28-E33 HydrophobicContact CB-CG 3.84Å; T29-E33 PolarHBondContact N-OE2 3.36Å; T30-E33 PolarHBondContact O-N 2.99Å; T30-E33 VanDerWaalsContact OG1-CB 3.26Å; T30-E33 WeakPolarHBondContact OG1-CB 3.44Å; T30-E33 PolarHBondContact OG1-N 3.48Å; Q31-E33 VanDerWaalsContact C-N 3.35Å; Q31-E33 PolarHBondContact O-N 3.26Å; E33-D36 PolarHBondContact O-N 3.26Å; E33-L37 HydrophobicContact CG-CD1 4.35Å; E33-L37 WeakPolarHBondContact O-CB 3.49Å; E33-L37 VanDerWaalsContact O-CG 3.28Å; E33-L37 WeakPolarHBondContact O-CG 3.4Å; E33-L37 PolarHBondContact O-N 3.48Å
34K98Very high96.9Very high61 Ų6167.3 Ų67.327%0.26534%0.339SS..Hα-helixtrans-60.4-46.2174.6-69-178.3177.9-174.20111.9L25 A28 T30 Q31 Q32 L37 V38 L188L25-K34 HydrophobicContact CD2-CB 3.77Å; L25-K34 HydrophobicContact CD2-CG 3.87Å; A28-K34 HydrophobicContact CB-CG 3.64Å; A28-K34 WeakPolarHBondContact O-CE 2.91Å; T30-K34 PolarHBondContact O-N 2.69Å; Q31-K34 PolarHBondContact O-N 2.94Å; Q32-K34 VanDerWaalsContact C-N 3.35Å; Q32-K34 PolarHBondContact O-N 2.9Å; K34-L37 PolarHBondContact O-N 2.93Å; K34-V38 WeakPolarHBondContact O-CG2 3.47Å; K34-V38 PolarHBondContact O-N 2.75Å; K34-L188 HydrophobicContact CB-CD1 4.43Å; K34-L188 HydrophobicContact CB-CD2 4.12Å
35E97.9Very high96.8Very high65 Ų6566.1 Ų66.130%0.30433%0.328SS..Hα-helixtrans-62.1-42.7177.4-72.5173.6-164.600112.3Q31 Q32 V38 Y39 L188Q31-E35 WeakPolarHBondContact CG-OE1 3.37Å; Q31-E35 PolarHBondContact NE2-OE1 3.15Å; Q31-E35 VanDerWaalsContact NE2-OE1 3.11Å; Q31-E35 WeakPolarHBondContact O-CG 3.47Å; Q31-E35 PolarHBondContact O-N 3.48Å; Q32-E35 PolarHBondContact O-N 3.24Å; E35-V38 PolarHBondContact O-N 3.14Å; E35-Y39 WeakPolarHBondContact O-CB 3.44Å; E35-Y39 PolarHBondContact O-N 3.02Å; E35-L188 HydrophobicContact CG-CD1 4Å
36D97.9Very high96.6Very high79 Ų7966.8 Ų66.842%0.42233%0.332SS..Hα-helixtrans-65.8-41.5178.7-69.8-12.6000111.3Q32 E33 Y39 Q40Q32-D36 PolarHBondContact NE2-OD1 3.29Å; Q32-D36 WeakPolarHBondContact O-CB 3.4Å; Q32-D36 PolarHBondContact O-N 2.79Å; E33-D36 PolarHBondContact O-N 3.26Å; D36-Y39 PolarHBondContact O-N 3.46Å; D36-Q40 WeakPolarHBondContact O-CG 3.48Å; D36-Q40 PolarHBondContact O-N 3.45Å
37L98.4Very high96.3Very high51 Ų5168.5 Ų68.527%0.26734%0.337SS..Hα-helixtrans-59.8-46.9174.8-75.7169.8000111.7L21 A24 L25 A28 E33 K34 Y39 Q40 Y41L21-L37 HydrophobicContact CD1-CB 3.89Å; A24-L37 HydrophobicContact CB-CD1 3.94Å; A24-L37 HydrophobicContact CB-CD2 4.08Å; L25-L37 HydrophobicContact CD2-CB 4.27Å; L25-L37 HydrophobicContact CD2-CD1 4.23Å; A28-L37 HydrophobicContact CB-CD1 3.98Å; E33-L37 HydrophobicContact CG-CD1 4.35Å; E33-L37 WeakPolarHBondContact O-CB 3.49Å; E33-L37 VanDerWaalsContact O-CG 3.28Å; E33-L37 WeakPolarHBondContact O-CG 3.4Å; E33-L37 PolarHBondContact O-N 3.48Å; K34-L37 PolarHBondContact O-N 2.93Å; L37-Y39 VanDerWaalsContact C-N 3.33Å; L37-Y39 PolarHBondContact O-N 3.2Å; L37-Q40 PolarHBondContact O-N 2.78Å; L37-Y41 WeakPolarHBondContact O-CB 3.43Å; L37-Y41 PolarHBondContact O-N 2.79Å
38V98.5Very high95.9Very high1 Ų168 Ų681%0.00633%0.327CS..Hα-helixtrans-62-41.9176.6170.80000110.9L21 L25 K34 E35 Y41 L42 F175 L188 F189L21-V38 HydrophobicContact CD1-CG2 4.43Å; L21-V38 HydrophobicContact CD2-CG2 4.34Å; L25-V38 HydrophobicContact CD1-CG2 4.41Å; L25-V38 HydrophobicContact CD2-CG2 4.22Å; K34-V38 WeakPolarHBondContact O-CG2 3.47Å; K34-V38 PolarHBondContact O-N 2.75Å; E35-V38 PolarHBondContact O-N 3.14Å; V38-Y41 WeakPolarHBondContact O-CB 3.13Å; V38-Y41 PolarHBondContact O-N 2.9Å; V38-L42 HydrophobicContact CG1-CD1 3.92Å; V38-L42 HydrophobicContact CG1-CG 4.44Å; V38-L42 WeakPolarHBondContact O-CB 3.47Å; V38-L42 WeakPolarHBondContact O-CG 3.16Å; V38-L42 PolarHBondContact O-N 3.33Å; V38-F175 HydrophobicContact CG1-CZ 4.05Å; V38-L188 HydrophobicContact CG2-CD1 4.49Å; V38-L188 HydrophobicContact CG2-CD2 3.96Å; V38-L188 HydrophobicContact CG2-CG 4Å; V38-F189 HydrophobicContact CG1-CD1 4.49Å; V38-F189 HydrophobicContact CG2-CD1 4.01Å; V38-F189 HydrophobicContact CG2-CE1 4.01Å
39Y98.1Very high95.2Very high55 Ų5576.4 Ų76.422%0.21637%0.365CS..Hα-helixtrans-63.9-43.6177.7-167.9-81.1000112.4E35 D36 L37 Y41 L42 K43 Y196 E199E35-Y39 WeakPolarHBondContact O-CB 3.44Å; E35-Y39 PolarHBondContact O-N 3.02Å; D36-Y39 PolarHBondContact O-N 3.46Å; L37-Y39 VanDerWaalsContact C-N 3.33Å; L37-Y39 PolarHBondContact O-N 3.2Å; Y39-Y41 VanDerWaalsContact C-N 3.32Å; Y39-Y41 PolarHBondContact O-N 3.23Å; Y39-L42 PolarHBondContact O-N 2.77Å; Y39-K43 PolarHBondContact O-N 3.43Å; Y39-Y196 HydrophobicContact CD2-CD2 4.28Å; Y39-Y196 HydrophobicContact CE1-CD2 4.22Å; Y39-Y196 AromaticContact CE2-CD2 3.89Å; Y39-Y196 HydrophobicContact CE2-CD2 3.89Å; Y39-Y196 AromaticContact CZ-CD2 3.86Å; Y39-E199 VanDerWaalsContact CE2-OE2 3.23Å; Y39-E199 WeakPolarHBondContact CE2-OE2 3.44Å; Y39-E199 VanDerWaalsContact CZ-OE2 3.29Å; Y39-E199 PolarHBondContact OH-OE2 3.17Å
40Q97.4Very high94.6Very high118 Ų11873.1 Ų73.155%0.55134%0.343SS*.Hα-helixtrans-64.7-38.7176.2-67.3-54.5-32.100112D36 L37 K43 K44D36-Q40 WeakPolarHBondContact O-CG 3.48Å; D36-Q40 PolarHBondContact O-N 3.45Å; L37-Q40 PolarHBondContact O-N 2.78Å; Q40-K43 PolarHBondContact O-N 2.96Å; Q40-K44 PolarHBondContact O-N 3.26Å
41Y98.1Very high94.3Very high15 Ų1569.8 Ų69.86%0.05932%0.322CS..Hα-helixtrans-60-49.1172.9173-88.7000111.6L14 I17 L21 L37 V38 Y39 K43 K44 I45 L174 F175L14-Y41 VanDerWaalsContact CD1-OH 3.25Å; L14-Y41 WeakPolarHBondContact CD1-OH 3.15Å; I17-Y41 HydrophobicContact CB-CE2 4.31Å; I17-Y41 HydrophobicContact CG2-CD2 4.4Å; I17-Y41 HydrophobicContact CG2-CE2 3.72Å; L21-Y41 HydrophobicContact CB-CD2 3.84Å; L21-Y41 HydrophobicContact CB-CE2 4.27Å; L21-Y41 HydrophobicContact CB-CG 4.4Å; L21-Y41 HydrophobicContact CD2-CD1 3.97Å; L21-Y41 HydrophobicContact CD2-CD2 3.88Å; L21-Y41 HydrophobicContact CD2-CE1 4.45Å; L21-Y41 HydrophobicContact CD2-CE2 4.33Å; L21-Y41 HydrophobicContact CD2-CG 3.66Å; L21-Y41 HydrophobicContact CG-CD2 4.38Å; L21-Y41 HydrophobicContact CG-CG 4.46Å; L37-Y41 WeakPolarHBondContact O-CB 3.43Å; L37-Y41 PolarHBondContact O-N 2.79Å; V38-Y41 WeakPolarHBondContact O-CB 3.13Å; V38-Y41 PolarHBondContact O-N 2.9Å; Y39-Y41 VanDerWaalsContact C-N 3.32Å; Y39-Y41 PolarHBondContact O-N 3.23Å; Y41-K43 VanDerWaalsContact C-N 3.3Å; Y41-K43 PolarHBondContact O-N 2.93Å; Y41-K44 WeakPolarHBondContact O-CB 3.32Å; Y41-K44 PolarHBondContact O-N 3.03Å; Y41-I45 HydrophobicContact CD1-CG2 4.34Å; Y41-I45 HydrophobicContact CE1-CB 4.31Å; Y41-I45 HydrophobicContact CE1-CD1 3.88Å; Y41-I45 HydrophobicContact CE1-CG2 4.04Å; Y41-I45 PolarHBondContact O-N 2.87Å; Y41-I45 VanDerWaalsContact OH-CD1 3.22Å; Y41-I45 WeakPolarHBondContact OH-CD1 3.13Å; Y41-L174 VanDerWaalsContact CE1-O 3.3Å; Y41-L174 WeakPolarHBondContact CE1-O 3.27Å; Y41-L174 PolarHBondContact OH-O 2.93Å; Y41-F175 HydrophobicContact CD1-CD1 4.37Å; Y41-F175 AromaticContact CD1-CE1 3.42Å; Y41-F175 HydrophobicContact CD1-CE1 3.42Å; Y41-F175 VanDerWaalsContact CD1-CE1 3.42Å; Y41-F175 AromaticContact CD1-CZ 3.72Å; Y41-F175 HydrophobicContact CD1-CZ 3.72Å; Y41-F175 AromaticContact CE1-CD1 3.78Å; Y41-F175 HydrophobicContact CE1-CD1 3.78Å; Y41-F175 AromaticContact CE1-CE1 3.24Å; Y41-F175 HydrophobicContact CE1-CE1 3.24Å; Y41-F175 AromaticContact CE1-CZ 3.77Å; Y41-F175 HydrophobicContact CE1-CZ 3.77Å; Y41-F175 HydrophobicContact CG-CE1 4.42Å
42L98.1Very high94Very high0 Ų070.2 Ų70.20%032%0.322CS..Hα-helixtrans-59-41.8179.3-77.4166.8000111.9V38 Y39 K44 I45 D46 L174 F175 G192 A193 Y196V38-L42 HydrophobicContact CG1-CD1 3.92Å; V38-L42 HydrophobicContact CG1-CG 4.44Å; V38-L42 WeakPolarHBondContact O-CB 3.47Å; V38-L42 WeakPolarHBondContact O-CG 3.16Å; V38-L42 PolarHBondContact O-N 3.33Å; Y39-L42 PolarHBondContact O-N 2.77Å; L42-K44 VanDerWaalsContact C-N 3.31Å; L42-K44 PolarHBondContact O-N 2.71Å; L42-I45 HydrophobicContact CD2-CG2 4.43Å; L42-I45 WeakPolarHBondContact O-CG2 3.19Å; L42-I45 PolarHBondContact O-N 2.75Å; L42-D46 WeakPolarHBondContact O-CB 3.47Å; L42-D46 PolarHBondContact O-N 2.89Å; L42-L174 HydrophobicContact CD2-CB 4.41Å; L42-L174 HydrophobicContact CD2-CD1 4.11Å; L42-L174 HydrophobicContact CD2-CD2 4.07Å; L42-L174 HydrophobicContact CD2-CG 4.44Å; L42-F175 HydrophobicContact CD1-CZ 4.47Å; L42-F175 HydrophobicContact CD2-CE2 3.72Å; L42-F175 HydrophobicContact CD2-CZ 3.77Å; L42-F175 HydrophobicContact CG-CE2 4.34Å; L42-F175 HydrophobicContact CG-CZ 3.97Å; L42-G192 VanDerWaalsContact CD1-C 3.4Å; L42-G192 WeakPolarHBondContact CD1-O 3.34Å; L42-A193 HydrophobicContact CD1-CB 4.49Å; L42-A193 HydrophobicContact CD2-CB 4.45Å; L42-Y196 HydrophobicContact CB-CD1 4.28Å; L42-Y196 HydrophobicContact CB-CD2 4.08Å; L42-Y196 HydrophobicContact CB-CE2 4.48Å; L42-Y196 HydrophobicContact CB-CG 3.97Å; L42-Y196 HydrophobicContact CD1-CG 4.41Å
43K96.1Very high93.9Very high106 Ų10665.7 Ų65.746%0.46130%0.301SS..Hα-helixtrans-58.4-42.9174.4-174.1-179.6177.2-177.30112.3Y39 Q40 Y41 Y196Y39-K43 PolarHBondContact O-N 3.43Å; Q40-K43 PolarHBondContact O-N 2.96Å; Y41-K43 VanDerWaalsContact C-N 3.3Å; Y41-K43 PolarHBondContact O-N 2.93Å; K43-Y196 HydrophobicContact CB-CE2 4.06Å
44K94.4Very high93.7Very high116 Ų11662.4 Ų62.450%0.50429%0.287SS..Hα-helixtrans-71.3-36.5179.8-176.8-177.8176.7-174.70112.4Q40 Y41 L42Q40-K44 PolarHBondContact O-N 3.26Å; Y41-K44 WeakPolarHBondContact O-CB 3.32Å; Y41-K44 PolarHBondContact O-N 3.03Å; L42-K44 VanDerWaalsContact C-N 3.31Å; L42-K44 PolarHBondContact O-N 2.71Å
45I94.4Very high93.5Very high3 Ų362 Ų622%0.01529%0.287CS..Hα-helixtrans-82-30.4-176.5-156.1164000112.7L14 I17 Y41 L42 E47 R48 L51 L174L14-I45 HydrophobicContact CD1-CD1 3.35Å; I17-I45 HydrophobicContact CD1-CD1 4.47Å; Y41-I45 HydrophobicContact CD1-CG2 4.34Å; Y41-I45 HydrophobicContact CE1-CB 4.31Å; Y41-I45 HydrophobicContact CE1-CD1 3.88Å; Y41-I45 HydrophobicContact CE1-CG2 4.04Å; Y41-I45 PolarHBondContact O-N 2.87Å; Y41-I45 VanDerWaalsContact OH-CD1 3.22Å; Y41-I45 WeakPolarHBondContact OH-CD1 3.13Å; L42-I45 HydrophobicContact CD2-CG2 4.43Å; L42-I45 WeakPolarHBondContact O-CG2 3.19Å; L42-I45 PolarHBondContact O-N 2.75Å; I45-E47 PolarHBondContact O-N 3.02Å; I45-R48 VanDerWaalsContact O-CB 3.32Å; I45-R48 WeakPolarHBondContact O-CB 3.13Å; I45-R48 PolarHBondContact O-N 3.31Å; I45-L51 HydrophobicContact CD1-CD1 3.75Å; I45-L51 HydrophobicContact CG1-CD1 3.44Å; I45-L51 VanDerWaalsContact CG1-CD1 3.44Å; I45-L174 HydrophobicContact CG2-CD2 3.91Å
46D92.8Very high93.5Very high21 Ų2159.8 Ų59.811%0.11228%0.277CS..Hα-helixtrans-65.3-27179.4-166.349.3000112.9L42 R48 R170 Y196 Y197L42-D46 WeakPolarHBondContact O-CB 3.47Å; L42-D46 PolarHBondContact O-N 2.89Å; D46-R48 PolarHBondContact O-N 3.29Å; D46-R170 PolarHBondContact O-NH2 3.25Å; D46-R170 IonicContact OD1-CZ 3.72Å; D46-R170 VanDerWaalsContact OD1-CZ 3.29Å; D46-R170 IonicContact OD1-NH1 3.88Å; D46-R170 PolarHBondContact OD1-NH1 2.98Å; D46-R170 IonicContact OD1-NH2 3.29Å; D46-R170 PolarHBondContact OD1-NH2 3.32Å; D46-R170 IonicContact OD2-NH1 2.94Å; D46-R170 IonicContact OD2-NH2 2.69Å; D46-Y196 HydrophobicContact CB-CE1 3.81Å; D46-Y196 WeakPolarHBondContact CB-OH 3.42Å; D46-Y196 PolarHBondContact OD2-OH 3.32Å; D46-Y197 WeakPolarHBondContact OD1-CE1 3.48Å; D46-Y197 VanDerWaalsContact OD1-CZ 3.31Å; D46-Y197 PolarHBondContact OD1-OH 2.81Å
47E88.5Confident93.3Very high149 Ų14960.8 Ų60.870%0.69628%0.279SS*.THydrogen-bonded Turntrans-70.3-7.8175.1-67176.817600113.2I45I45-E47 PolarHBondContact O-N 3.02Å
48R87.9Confident93.1Very high90 Ų9064.8 Ų64.834%0.3431%0.306SS..  trans-96.5108.2-175.2-65.4-122.5-100.2-176.7-19.6112.4I45 D46 D50 L51I45-R48 VanDerWaalsContact O-CB 3.32Å; I45-R48 WeakPolarHBondContact O-CB 3.13Å; I45-R48 PolarHBondContact O-N 3.31Å; D46-R48 PolarHBondContact O-N 3.29Å; R48-D50 VanDerWaalsContact C-N 3.32Å; R48-D50 WeakPolarHBondContact CB-OD1 3.29Å; R48-D50 WeakPolarHBondContact CD-OD1 3.18Å; R48-L51 HydrophobicContact CB-CD1 3.93Å; R48-L51 HydrophobicContact CB-CG 4.1Å
49E81.4Confident92.9Very high186 Ų18668.6 Ų68.687%0.86935%0.345SS*.G310 helixtrans-77.4-16.7175.5-62.7-171.5167.600113.4L51E49-L51 PolarHBondContact O-N 3.01Å
50D82.2Confident92.9Very high58 Ų5867 Ų6731%0.3134%0.34SS..G310 helixtrans-80.61.3-178.570.3-59.7000114.3S9 R13 R48S9-D50 WeakPolarHBondContact CB-O 3.33Å; S9-D50 PolarHBondContact OG-O 3.43Å; R13-D50 IonicContact NH1-OD2 3.95Å; R48-D50 VanDerWaalsContact C-N 3.32Å; R48-D50 WeakPolarHBondContact CB-OD1 3.29Å; R48-D50 WeakPolarHBondContact CD-OD1 3.18Å
51L88.9Confident92.9Very high1 Ų166 Ų661%0.00534%0.335CS..G310 helixtrans-105.721.8-177.8-63.9-177.3000113.3S9 R13 I17 I45 R48 E49 N172 L173S9-L51 WeakPolarHBondContact OG-CA 3.49Å; S9-L51 WeakPolarHBondContact OG-CD2 3.39Å; R13-L51 HydrophobicContact CB-CD2 3.93Å; I17-L51 HydrophobicContact CD1-CD1 4.18Å; I45-L51 HydrophobicContact CD1-CD1 3.75Å; I45-L51 HydrophobicContact CG1-CD1 3.44Å; I45-L51 VanDerWaalsContact CG1-CD1 3.44Å; R48-L51 HydrophobicContact CB-CD1 3.93Å; R48-L51 HydrophobicContact CB-CG 4.1Å; E49-L51 PolarHBondContact O-N 3.01Å; L51-N172 CarbonylContact O-C 3.57Å; L51-N172 WeakPolarHBondContact O-CA 3.48Å; L51-L173 HydrophobicContact CB-CB 4.35Å; L51-L173 PolarHBondContact O-N 3.22Å
52K91Very high92.9Very high118 Ų11866.8 Ų66.851%0.51334%0.338SS..BIsolated β-bridgetrans-84.3134.1176.9-166173.7-179.31770111.7S9 R170S9-K52 PolarHBondContact N-O 3.48Å; S9-K52 VanDerWaalsContact N-O 3.15Å; K52-R170 WeakPolarHBondContact CE-O 3.33Å
53I93.9Very high92.8Very high6 Ų667.3 Ų67.33%0.03134%0.341CS..PPolyproline II helixtrans-91.3160.3177.170.3162.1000111.7L71 L82 L156 L167 G171 L173I53-L71 HydrophobicContact CD1-CD1 3.57Å; I53-L71 HydrophobicContact CG1-CD1 3.71Å; I53-L82 HydrophobicContact CD1-CD1 3.87Å; I53-L156 HydrophobicContact CB-CD2 4Å; I53-L156 HydrophobicContact CD1-CD1 4.46Å; I53-L156 HydrophobicContact CG2-CD2 3.62Å; I53-L167 HydrophobicContact CD1-CD1 3.51Å; I53-L167 HydrophobicContact CD1-CD2 3.86Å; I53-L167 HydrophobicContact CD1-CG 4.35Å; I53-L167 HydrophobicContact CG1-CD1 4.24Å; I53-L167 HydrophobicContact CG1-CD2 4.29Å; I53-L167 HydrophobicContact CG2-CD2 4.39Å; I53-G171 PolarHBondContact N-O 2.63Å; I53-G171 VanDerWaalsContact N-O 3.12Å; I53-L173 HydrophobicContact CG2-CD1 3.79Å; I53-L173 HydrophobicContact CG2-CD2 3.44Å; I53-L173 VanDerWaalsContact CG2-CD2 3.44Å; I53-L173 HydrophobicContact CG2-CG 3.36Å
54P92.9Very high92.9Very high11 Ų1162.7 Ų62.77%0.07132%0.321CS..PPolyproline II helixtrans-66.4160.6169.325.7-28.3000111.3L71 L152 E155P54-L71 WeakPolarHBondContact O-CD1 3.18Å; P54-L152 HydrophobicContact CG-CD1 3.96Å; P54-E155 HydrophobicContact CG-CB 4.22Å; P54-E155 WeakPolarHBondContact CG-OE2 3.41Å
55D95.4Very high92.9Very high53 Ų5358 Ų5828%0.28330%0.303SS..PPolyproline II helixtrans-78.8167.5172.5-145.8-30.3000110S70 L71 S72D55-S70 VanDerWaalsContact OD1-CA 3.32Å; D55-S70 WeakPolarHBondContact OD1-CA 3.43Å; D55-S70 PolarHBondContact OD1-OG 2.89Å; D55-S70 PolarHBondContact OD2-OG 2.94Å; D55-L71 PolarHBondContact OD1-N 3Å; D55-L71 PolarHBondContact OD2-N 3.03Å; D55-S72 PolarHBondContact OD2-N 3.36Å; D55-S72 PolarHBondContact OD2-OG 2.59Å
56F96.4Very high92.9Very high18 Ų1861.8 Ų61.88%0.07933%0.326CS..PPolyproline II helixtrans-60.4142.6173.9-60-74.5000110.9T58 W62 L69 L71 L75 L82 V115 V117 V145 L152F56-T58 PolarHBondContact O-N 2.7Å; F56-W62 HydrophobicContact CB-CZ2 4.17Å; F56-W62 HydrophobicContact CD1-CH2 4.31Å; F56-W62 HydrophobicContact CD1-CZ2 4.22Å; F56-W62 AromaticContact CD2-CH2 3.84Å; F56-W62 HydrophobicContact CD2-CH2 3.84Å; F56-W62 AromaticContact CD2-CZ2 3.8Å; F56-W62 HydrophobicContact CD2-CZ2 3.8Å; F56-W62 HydrophobicContact CE1-CH2 4.25Å; F56-W62 AromaticContact CE2-CH2 3.76Å; F56-W62 HydrophobicContact CE2-CH2 3.76Å; F56-W62 HydrophobicContact CE2-CZ2 4.21Å; F56-W62 HydrophobicContact CG-CH2 4.12Å; F56-W62 AromaticContact CG-CZ2 3.8Å; F56-W62 HydrophobicContact CG-CZ2 3.8Å; F56-W62 AromaticContact CZ-CH2 3.97Å; F56-W62 HydrophobicContact CZ-CH2 3.97Å; F56-L69 WeakPolarHBondContact CD2-O 3.37Å; F56-L71 HydrophobicContact CD2-CG 4.4Å; F56-L71 HydrophobicContact CE2-CD2 4.14Å; F56-L71 HydrophobicContact CE2-CG 4.02Å; F56-L75 HydrophobicContact CE2-CD1 4.04Å; F56-L82 HydrophobicContact CE1-CD2 4.22Å; F56-L82 HydrophobicContact CZ-CD2 3.73Å; F56-V115 HydrophobicContact CE1-CG1 4.33Å; F56-V115 HydrophobicContact CZ-CB 4.46Å; F56-V115 HydrophobicContact CZ-CG1 3.89Å; F56-V117 HydrophobicContact CE1-CG2 4.03Å; F56-V145 HydrophobicContact CD1-CG1 4.22Å; F56-V145 HydrophobicContact CE1-CG1 4.12Å; F56-L152 HydrophobicContact CD1-CD2 3.89Å; F56-L152 HydrophobicContact CE1-CD2 3.76Å
57Q94.8Very high93Very high101 Ų10167.1 Ų67.147%0.47235%0.35SS..PPolyproline II helixtrans-59.7139.3176.4-178177.3-8.800110.6L60 T151Q57-L60 HydrophobicContact CB-CD1 3.96Å; Q57-L60 HydrophobicContact CB-CD2 4.45Å; Q57-L60 HydrophobicContact CB-CG 4.03Å; Q57-L60 WeakPolarHBondContact O-CG 3.38Å; Q57-T151 PolarHBondContact OE1-OG1 3.18Å
58T94.3Very high93.4Very high134 Ų13463.5 Ų63.582%0.82234%0.34SS*.THydrogen-bonded Turntrans-70.5135.5177.856.20000111F56F56-T58 PolarHBondContact O-N 2.7Å
59G94.1Very high93.8Very high81 Ų8159.7 Ų59.784%0.83533%0.326SS*.THydrogen-bonded Turntrans92.91.1175.600000114.9
60L96.9Very high94.6Very high21 Ų2151.6 Ų51.611%0.1129%0.29CS..  trans-64.2148.5169.4-61.5-179.4000110.9Q57 W62 V145 D147Q57-L60 HydrophobicContact CB-CD1 3.96Å; Q57-L60 HydrophobicContact CB-CD2 4.45Å; Q57-L60 HydrophobicContact CB-CG 4.03Å; Q57-L60 WeakPolarHBondContact O-CG 3.38Å; L60-W62 VanDerWaalsContact O-CD1 3.26Å; L60-V145 HydrophobicContact CB-CG2 3.7Å; L60-V145 HydrophobicContact CD1-CG2 3.7Å; L60-V145 HydrophobicContact CG-CG2 4.36Å; L60-D147 HydrophobicContact CD1-CB 4.48Å
61E97.8Very high95.3Very high97 Ų9749.4 Ų49.445%0.45328%0.278SS..EExtended strand (participates in β ladder)trans-82.8142.3177-61.7172.5119.600110.4L128 N146E61-L128 HydrophobicContact CB-CD1 3.77Å; E61-L128 HydrophobicContact CB-CD2 3.95Å; E61-L128 HydrophobicContact CB-CG 4.39Å; E61-L128 HydrophobicContact CG-CD2 4.28Å; E61-N146 HydrophobicContact CB-CB 4.34Å; E61-N146 PolarHBondContact O-N 2.84Å; E61-N146 PolarHBondContact OE2-ND2 3.4Å
62W97.9Very high95.6Very high32 Ų3253 Ų5312%0.12130%0.303CS..EExtended strand (participates in β ladder)trans-126.6143.1-177.2-72.576.4000111.6F56 L60 T65 P68 L69 V115 P143 V144 V145F56-W62 HydrophobicContact CB-CZ2 4.17Å; F56-W62 HydrophobicContact CD1-CH2 4.31Å; F56-W62 HydrophobicContact CD1-CZ2 4.22Å; F56-W62 AromaticContact CD2-CH2 3.84Å; F56-W62 HydrophobicContact CD2-CH2 3.84Å; F56-W62 AromaticContact CD2-CZ2 3.8Å; F56-W62 HydrophobicContact CD2-CZ2 3.8Å; F56-W62 HydrophobicContact CE1-CH2 4.25Å; F56-W62 AromaticContact CE2-CH2 3.76Å; F56-W62 HydrophobicContact CE2-CH2 3.76Å; F56-W62 HydrophobicContact CE2-CZ2 4.21Å; F56-W62 HydrophobicContact CG-CH2 4.12Å; F56-W62 AromaticContact CG-CZ2 3.8Å; F56-W62 HydrophobicContact CG-CZ2 3.8Å; F56-W62 AromaticContact CZ-CH2 3.97Å; F56-W62 HydrophobicContact CZ-CH2 3.97Å; L60-W62 VanDerWaalsContact O-CD1 3.26Å; W62-T65 WeakPolarHBondContact CB-OG1 3.45Å; W62-T65 HydrophobicContact CE3-CG2 4.08Å; W62-P68 HydrophobicContact CG-CB 4.41Å; W62-L69 HydrophobicContact CE3-CB 4.46Å; W62-L69 HydrophobicContact CE3-CD1 4.32Å; W62-L69 HydrophobicContact CE3-CG 4.16Å; W62-L69 HydrophobicContact CH2-CB 3.69Å; W62-L69 HydrophobicContact CH2-CD1 4.37Å; W62-L69 HydrophobicContact CH2-CG 4.23Å; W62-L69 HydrophobicContact CZ2-CB 4.08Å; W62-L69 WeakPolarHBondContact CZ2-O 3.3Å; W62-L69 HydrophobicContact CZ3-CB 3.9Å; W62-L69 HydrophobicContact CZ3-CD1 3.8Å; W62-L69 HydrophobicContact CZ3-CG 3.89Å; W62-V115 HydrophobicContact CH2-CG1 3.88Å; W62-V115 HydrophobicContact CZ3-CG1 3.69Å; W62-P143 HydrophobicContact CE3-CB 4.47Å; W62-P143 HydrophobicContact CZ3-CB 4.23Å; W62-V144 CarbonylContact C-O 3.53Å; W62-V144 WeakPolarHBondContact CA-O 3.3Å; W62-V145 HydrophobicContact CD2-CB 3.79Å; W62-V145 HydrophobicContact CD2-CG2 4Å; W62-V145 HydrophobicContact CE3-CB 3.85Å; W62-V145 HydrophobicContact CG-CG2 4.42Å; W62-V145 HydrophobicContact CH2-CB 3.75Å; W62-V145 HydrophobicContact CH2-CG1 4.14Å; W62-V145 HydrophobicContact CH2-CG2 4.31Å; W62-V145 HydrophobicContact CZ2-CB 3.69Å; W62-V145 HydrophobicContact CZ2-CG1 4.33Å; W62-V145 HydrophobicContact CZ2-CG2 3.72Å; W62-V145 HydrophobicContact CZ3-CB 3.84Å; W62-V145 HydrophobicContact CZ3-CG1 4.43Å
63L97.4Very high95.8Very high12 Ų1254.2 Ų54.26%0.06331%0.308CS..EExtended strand (participates in β ladder)trans-115.9158.8172.1-60.5171.1000109.6T65 L128 I131 Q132 V135 V144L63-T65 PolarHBondContact O-N 3.03Å; L63-T65 VanDerWaalsContact O-N 3.1Å; L63-L128 HydrophobicContact CD1-CD1 4.1Å; L63-L128 HydrophobicContact CD2-CD1 3.94Å; L63-L128 HydrophobicContact CD2-CG 4.25Å; L63-L128 HydrophobicContact CG-CD1 3.87Å; L63-I131 HydrophobicContact CD1-CB 4.11Å; L63-I131 HydrophobicContact CD1-CG2 3.71Å; L63-Q132 HydrophobicContact CD1-CB 4.12Å; L63-Q132 HydrophobicContact CD2-CB 4.07Å; L63-Q132 HydrophobicContact CD2-CG 4.18Å; L63-V135 HydrophobicContact CD1-CG2 3.99Å; L63-V144 HydrophobicContact CB-CB 4.27Å; L63-V144 PolarHBondContact N-O 2.76Å; L63-V144 PolarHBondContact O-N 3.22Å; L63-V144 VanDerWaalsContact O-N 3.08Å
64N96.6Very high96Very high8 Ų857.4 Ų57.44%0.04332%0.323CS..SBendtrans5720.7-178.5-68.6-20.9000115V135 I140 H142 I210 K211 L212 Y213N64-V135 WeakPolarHBondContact ND2-CG1 3.29Å; N64-I140 PolarHBondContact ND2-O 2.8Å; N64-H142 WeakPolarHBondContact CB-O 3.3Å; N64-H142 PolarHBondContact ND2-O 3.02Å; N64-I210 WeakPolarHBondContact O-CA 3.35Å; N64-I210 WeakPolarHBondContact O-CG2 3.41Å; N64-K211 CarbonylContact C-O 3.56Å; N64-K211 VanDerWaalsContact CA-O 3.22Å; N64-K211 WeakPolarHBondContact CA-O 3.23Å; N64-K211 PolarHBondContact O-N 2.78Å; N64-L212 HydrophobicContact CB-CD2 4.23Å; N64-Y213 PolarHBondContact OD1-N 3.3Å
65T95.9Very high96.2Very high19 Ų1957 Ų5712%0.11732%0.32CS..BIsolated β-bridgetrans-132.1159.7177.363.40000111.2W62 L63 E67 L69 P143 G209W62-T65 WeakPolarHBondContact CB-OG1 3.45Å; W62-T65 HydrophobicContact CE3-CG2 4.08Å; L63-T65 PolarHBondContact O-N 3.03Å; L63-T65 VanDerWaalsContact O-N 3.1Å; T65-E67 PolarHBondContact OG1-O 3.46Å; T65-L69 HydrophobicContact CG2-CD1 3.82Å; T65-L69 HydrophobicContact CG2-CD2 4.37Å; T65-L69 HydrophobicContact CG2-CG 3.99Å; T65-P143 HydrophobicContact CG2-CB 3.54Å; T65-P143 HydrophobicContact CG2-CG 3.82Å; T65-G209 CarbonylContact C-O 3.19Å; T65-G209 WeakPolarHBondContact CA-O 3.44Å
66T93.9Very high96.3Very high81 Ų8155.3 Ų55.350%0.49731%0.314SS..SBendtrans-83-31.3172.955.20000112.4G209 K211T66-G209 PolarHBondContact N-O 2.88Å; T66-G209 WeakPolarHBondContact OG1-CA 3.49Å; T66-G209 PolarHBondContact OG1-O 2.74Å; T66-K211 HydrophobicContact CG2-CB 3.85Å; T66-K211 HydrophobicContact CG2-CD 4.42Å
67E94.3Very high96.4Very high134 Ų13454.7 Ų54.763%0.62631%0.313SS*.SBendtrans-149.4156.3-176.4-64.8-65.6160.200108.7T65T65-E67 PolarHBondContact OG1-O 3.46Å
68P96.9Very high96.5Very high73 Ų7349.9 Ų49.947%0.47429%0.29SS..  trans-54.2137.9173.7-26.835.9000112.8W62W62-P68 HydrophobicContact CG-CB 4.41Å
69L97.4Very high96.7Very high10 Ų1043.5 Ų43.55%0.05225%0.251CS..  trans-95.2147.9-178.6-54.2-178.5000111.9F56 W62 T65 E74 L75 P143 V208F56-L69 WeakPolarHBondContact CD2-O 3.37Å; W62-L69 HydrophobicContact CE3-CB 4.46Å; W62-L69 HydrophobicContact CE3-CD1 4.32Å; W62-L69 HydrophobicContact CE3-CG 4.16Å; W62-L69 HydrophobicContact CH2-CB 3.69Å; W62-L69 HydrophobicContact CH2-CD1 4.37Å; W62-L69 HydrophobicContact CH2-CG 4.23Å; W62-L69 HydrophobicContact CZ2-CB 4.08Å; W62-L69 WeakPolarHBondContact CZ2-O 3.3Å; W62-L69 HydrophobicContact CZ3-CB 3.9Å; W62-L69 HydrophobicContact CZ3-CD1 3.8Å; W62-L69 HydrophobicContact CZ3-CG 3.89Å; T65-L69 HydrophobicContact CG2-CD1 3.82Å; T65-L69 HydrophobicContact CG2-CD2 4.37Å; T65-L69 HydrophobicContact CG2-CG 3.99Å; L69-E74 HydrophobicContact CD2-CB 4.02Å; L69-E74 HydrophobicContact CD2-CG 4.31Å; L69-L75 HydrophobicContact CB-CD1 4.26Å; L69-L75 HydrophobicContact CB-CG 4.39Å; L69-L75 HydrophobicContact CD1-CD2 4.29Å; L69-P143 HydrophobicContact CD1-CB 3.76Å; L69-P143 HydrophobicContact CD1-CG 3.83Å; L69-V208 HydrophobicContact CD1-CG1 3.96Å; L69-V208 HydrophobicContact CD2-CG1 3.71Å
70S97.4Very high97Very high15 Ų1539.8 Ų39.811%0.10521%0.212CC..  trans-128.9139.1172.5153.90000112D55 S72 K73 E74 L75D55-S70 VanDerWaalsContact OD1-CA 3.32Å; D55-S70 WeakPolarHBondContact OD1-CA 3.43Å; D55-S70 PolarHBondContact OD1-OG 2.89Å; D55-S70 PolarHBondContact OD2-OG 2.94Å; S70-S72 PolarHBondContact O-N 3.44Å; S70-S72 PolarHBondContact OG-N 2.99Å; S70-S72 PolarHBondContact OG-OG 2.84Å; S70-S72 VanDerWaalsContact OG-OG 3.05Å; S70-K73 PolarHBondContact O-N 3.14Å; S70-K73 PolarHBondContact OG-N 3.44Å; S70-E74 WeakPolarHBondContact CB-OE2 3.47Å; S70-E74 PolarHBondContact N-OE2 2.96Å; S70-E74 PolarHBondContact O-N 3.38Å; S70-L75 WeakPolarHBondContact O-CB 3.22Å; S70-L75 PolarHBondContact O-N 3.48Å
71L96.9Very high97Very high13 Ų1338.9 Ų38.97%0.06821%0.207CC..THydrogen-bonded Turntrans-60.7-32.8174.8-67176.2000112.2I53 P54 D55 F56 L75 A76 V80 L167I53-L71 HydrophobicContact CD1-CD1 3.57Å; I53-L71 HydrophobicContact CG1-CD1 3.71Å; P54-L71 WeakPolarHBondContact O-CD1 3.18Å; D55-L71 PolarHBondContact OD1-N 3Å; D55-L71 PolarHBondContact OD2-N 3.03Å; F56-L71 HydrophobicContact CD2-CG 4.4Å; F56-L71 HydrophobicContact CE2-CD2 4.14Å; F56-L71 HydrophobicContact CE2-CG 4.02Å; L71-L75 HydrophobicContact CD2-CD1 3.92Å; L71-A76 PolarHBondContact O-N 3.07Å; L71-V80 HydrophobicContact CD2-CB 4.49Å; L71-V80 HydrophobicContact CD2-CG1 4.29Å; L71-V80 HydrophobicContact CD2-CG2 4.33Å; L71-L167 HydrophobicContact CD1-CD1 4.17Å; L71-L167 HydrophobicContact CD2-CD1 3.83Å
72S95.2Very high97.1Very high75 Ų7534.2 Ų34.252%0.52419%0.186SC..THydrogen-bonded Turntrans-89.8-9.1-178.2630000114.4D55 S70D55-S72 PolarHBondContact OD2-N 3.36Å; D55-S72 PolarHBondContact OD2-OG 2.59Å; S70-S72 PolarHBondContact O-N 3.44Å; S70-S72 PolarHBondContact OG-N 2.99Å; S70-S72 PolarHBondContact OG-OG 2.84Å; S70-S72 VanDerWaalsContact OG-OG 3.05Å
73K95.6Very high97.1Very high144 Ų14432.7 Ų32.763%0.62618%0.18SC*.THydrogen-bonded Turntrans-124.4-89.1-178.2-64176.6-175172.70111.6S70 L75 A76S70-K73 PolarHBondContact O-N 3.14Å; S70-K73 PolarHBondContact OG-N 3.44Å; K73-L75 PolarHBondContact O-N 3.18Å; K73-A76 VanDerWaalsContact O-CB 3.31Å; K73-A76 WeakPolarHBondContact O-CB 3.41Å; K73-A76 PolarHBondContact O-N 3.32Å; K73-A76 VanDerWaalsContact O-N 3.08Å
74E97.3Very high97.2Very high74 Ų7432.1 Ų32.135%0.34618%0.177SC..THydrogen-bonded Turntrans-63.2-32-171.3-66.367.4-138.400111.8L69 S70 H206L69-E74 HydrophobicContact CD2-CB 4.02Å; L69-E74 HydrophobicContact CD2-CG 4.31Å; S70-E74 WeakPolarHBondContact CB-OE2 3.47Å; S70-E74 PolarHBondContact N-OE2 2.96Å; S70-E74 PolarHBondContact O-N 3.38Å; E74-H206 PolarHBondContact O-NE2 2.69Å
75L97.9Very high97.3Very high2 Ų232 Ų321%0.0118%0.176CC..THydrogen-bonded Turntrans-98.20.1178.8-56.8174.5000113.3F56 L69 S70 L71 K73 G77 K78 V80 V113 V115 V208F56-L75 HydrophobicContact CE2-CD1 4.04Å; L69-L75 HydrophobicContact CB-CD1 4.26Å; L69-L75 HydrophobicContact CB-CG 4.39Å; L69-L75 HydrophobicContact CD1-CD2 4.29Å; S70-L75 WeakPolarHBondContact O-CB 3.22Å; S70-L75 PolarHBondContact O-N 3.48Å; L71-L75 HydrophobicContact CD2-CD1 3.92Å; K73-L75 PolarHBondContact O-N 3.18Å; L75-G77 PolarHBondContact O-N 3.06Å; L75-K78 VanDerWaalsContact O-CB 3.3Å; L75-K78 WeakPolarHBondContact O-CB 3.21Å; L75-K78 WeakPolarHBondContact O-CG 3.42Å; L75-K78 PolarHBondContact O-N 2.93Å; L75-V80 HydrophobicContact CB-CG2 3.94Å; L75-V80 HydrophobicContact CD1-CG1 4.3Å; L75-V80 HydrophobicContact CD1-CG2 4.2Å; L75-V80 HydrophobicContact CG-CG2 4.45Å; L75-V113 HydrophobicContact CD2-CB 3.98Å; L75-V113 HydrophobicContact CD2-CG1 3.78Å; L75-V113 HydrophobicContact CD2-CG2 3.96Å; L75-V115 HydrophobicContact CD1-CG2 4.18Å; L75-V208 HydrophobicContact CD2-CG1 4.38Å; L75-V208 HydrophobicContact CD2-CG2 4.16Å
76A97.4Very high97.3Very high18 Ų1831.1 Ų31.115%0.14917%0.17CC..THydrogen-bonded Turntrans-66.4122.7-177.900000111.5L71 K73 K204 H206L71-A76 PolarHBondContact O-N 3.07Å; K73-A76 VanDerWaalsContact O-CB 3.31Å; K73-A76 WeakPolarHBondContact O-CB 3.41Å; K73-A76 PolarHBondContact O-N 3.32Å; K73-A76 VanDerWaalsContact O-N 3.08Å; A76-K204 WeakPolarHBondContact O-CD 3.38Å; A76-H206 PolarHBondContact O-CE1 2.68Å; A76-H206 VanDerWaalsContact O-CE1 3.3Å
77G97.6Very high97.4Very high5 Ų527.4 Ų27.45%0.05215%0.147CC..THydrogen-bonded Turntrans9113.9-172.100000114.1L75 P169 L203 K204L75-G77 PolarHBondContact O-N 3.06Å; G77-P169 PolarHBondContact N-O 3.27Å; G77-L203 CarbonylContact O-C 3.6Å; G77-L203 VanDerWaalsContact O-CA 3.3Å; G77-L203 WeakPolarHBondContact O-CA 3.3Å; G77-K204 PolarHBondContact O-N 3.39Å
78K98.4Very high97.3Very high0 Ų021 Ų210%012%0.117CC..SBendtrans-115.3145.2174.3-55-64.7-173.9175.50110.7L75 V80 V108 G111 V113 G168 P169 K204 H206L75-K78 VanDerWaalsContact O-CB 3.3Å; L75-K78 WeakPolarHBondContact O-CB 3.21Å; L75-K78 WeakPolarHBondContact O-CG 3.42Å; L75-K78 PolarHBondContact O-N 2.93Å; K78-V80 HydrophobicContact CB-CG2 4.17Å; K78-V108 PolarHBondContact NZ-O 2.73Å; K78-G111 CarbonylContact C-O 3.54Å; K78-G111 WeakPolarHBondContact CA-O 3.28Å; K78-V113 HydrophobicContact CB-CG2 4.18Å; K78-V113 HydrophobicContact CD-CG2 4.39Å; K78-V113 HydrophobicContact CG-CG2 4.04Å; K78-G168 CarbonylContact O-C 3.59Å; K78-P169 VanDerWaalsContact O-CA 3.22Å; K78-P169 WeakPolarHBondContact O-CA 3.39Å; K78-K204 WeakPolarHBondContact CE-O 3.39Å; K78-K204 PolarHBondContact NZ-O 3.11Å; K78-H206 VanDerWaalsContact CE-O 3.3Å; K78-H206 WeakPolarHBondContact CE-O 2.97Å; K78-H206 PolarHBondContact NZ-O 3.29Å
79V98.6Very high97.2Very high0 Ų017.9 Ų17.90%010%0.097CC..EExtended strand (participates in β ladder)trans-70.4128.2156.2176.40000106.6G111 L112 V113 L166 L167 A193 L194 Y197 L203V79-G111 PolarHBondContact N-O 2.82Å; V79-L112 HydrophobicContact CB-CD1 4.15Å; V79-L112 HydrophobicContact CG1-CD1 3.81Å; V79-L112 CarbonylContact O-C 3.6Å; V79-L112 WeakPolarHBondContact O-CA 3.37Å; V79-V113 PolarHBondContact O-N 2.76Å; V79-L166 HydrophobicContact CG1-CD1 3.7Å; V79-L166 HydrophobicContact CG1-CD2 4.19Å; V79-L166 HydrophobicContact CG1-CG 3.93Å; V79-L167 WeakPolarHBondContact CA-O 3.45Å; V79-L167 WeakPolarHBondContact CG1-O 3.37Å; V79-A193 HydrophobicContact CG1-CB 4.17Å; V79-A193 HydrophobicContact CG2-CB 4.17Å; V79-L194 HydrophobicContact CB-CD2 3.95Å; V79-L194 HydrophobicContact CB-CG 4.46Å; V79-L194 HydrophobicContact CG2-CD2 3.8Å; V79-L194 HydrophobicContact CG2-CG 4.24Å; V79-Y197 HydrophobicContact CG2-CD2 4.26Å; V79-L203 HydrophobicContact CG2-CD2 4.07Å
80V98.8Very high96.9Very high3 Ų317.4 Ų17.42%0.01810%0.095CC..EExtended strand (participates in β ladder)trans-119127.6-177.5-178.50000109L71 L75 K78 L82 V113 V115 L166 L167L71-V80 HydrophobicContact CD2-CB 4.49Å; L71-V80 HydrophobicContact CD2-CG1 4.29Å; L71-V80 HydrophobicContact CD2-CG2 4.33Å; L75-V80 HydrophobicContact CB-CG2 3.94Å; L75-V80 HydrophobicContact CD1-CG1 4.3Å; L75-V80 HydrophobicContact CD1-CG2 4.2Å; L75-V80 HydrophobicContact CG-CG2 4.45Å; K78-V80 HydrophobicContact CB-CG2 4.17Å; V80-L82 HydrophobicContact CG1-CD2 3.83Å; V80-V113 CarbonylContact C-O 3.57Å; V80-V113 VanDerWaalsContact CA-O 3.29Å; V80-V113 WeakPolarHBondContact CA-O 3.42Å; V80-V115 HydrophobicContact CG1-CG2 4.15Å; V80-L166 CarbonylContact O-C 3.55Å; V80-L167 HydrophobicContact CB-CB 4.21Å; V80-L167 HydrophobicContact CB-CD1 4.24Å; V80-L167 HydrophobicContact CG1-CD1 4.41Å; V80-L167 PolarHBondContact N-O 3.01Å; V80-L167 PolarHBondContact O-N 3.11Å
81L98.8Very high96.7Very high1 Ų118 Ų181%0.00510%0.096CC..EExtended strand (participates in β ladder)trans-100.2113.2169.6-177.970.1000108.4L99 L102 V113 I114 V115 L164 L166 L186L81-L99 HydrophobicContact CD2-CD2 3.67Å; L81-L102 HydrophobicContact CD2-CD2 3.8Å; L81-V113 PolarHBondContact N-O 3.06Å; L81-I114 HydrophobicContact CB-CG1 4.21Å; L81-I114 HydrophobicContact CB-CG2 4.47Å; L81-I114 HydrophobicContact CD2-CD1 4.03Å; L81-I114 HydrophobicContact CD2-CG1 4.09Å; L81-I114 HydrophobicContact CD2-CG2 4.21Å; L81-I114 CarbonylContact O-C 3.5Å; L81-I114 WeakPolarHBondContact O-CA 3.47Å; L81-V115 PolarHBondContact O-N 3Å; L81-L164 HydrophobicContact CD1-CB 4.09Å; L81-L166 HydrophobicContact CB-CD1 3.97Å; L81-L166 HydrophobicContact CD1-CB 4.37Å; L81-L166 HydrophobicContact CD1-CD1 3.8Å; L81-L166 HydrophobicContact CG-CD1 4.5Å; L81-L186 HydrophobicContact CD1-CD1 3.84Å; L81-L186 HydrophobicContact CD2-CD1 3.82Å
82L98.8Very high96.7Very high0 Ų017.4 Ų17.40%09%0.094CC..EExtended strand (participates in β ladder)trans-85.8127.9168.5-54.6-177.2000108.8I53 F56 V80 F84 V115 V117 L152 L164 V165 L167I53-L82 HydrophobicContact CD1-CD1 3.87Å; F56-L82 HydrophobicContact CE1-CD2 4.22Å; F56-L82 HydrophobicContact CZ-CD2 3.73Å; V80-L82 HydrophobicContact CG1-CD2 3.83Å; L82-F84 HydrophobicContact CB-CD2 4.41Å; L82-F84 HydrophobicContact CB-CE2 3.9Å; L82-F84 HydrophobicContact CD1-CE2 4.08Å; L82-F84 HydrophobicContact CD1-CZ 4.13Å; L82-V115 WeakPolarHBondContact CA-O 3.42Å; L82-V115 HydrophobicContact CD2-CB 4.08Å; L82-V117 HydrophobicContact CB-CG2 4.1Å; L82-V117 HydrophobicContact CD2-CG2 4.07Å; L82-V117 HydrophobicContact CG-CG2 4.49Å; L82-L152 HydrophobicContact CD1-CD2 4.13Å; L82-L164 CarbonylContact O-C 3.58Å; L82-L164 WeakPolarHBondContact O-CA 3.49Å; L82-V165 HydrophobicContact CB-CB 4.25Å; L82-V165 PolarHBondContact N-O 3.07Å; L82-V165 PolarHBondContact O-N 2.94Å; L82-L167 HydrophobicContact CD1-CD1 3.87Å; L82-L167 HydrophobicContact CD2-CD1 4.35Å; L82-L167 HydrophobicContact CG-CD1 3.91Å; L82-L167 HydrophobicContact CG-CG 4.46Å
83D98.6Very high96.6Very high0 Ų014.1 Ų14.10%07%0.07CC..EExtended strand (participates in β ladder)trans-107.3103.1170.7173.529.2000109.6F85 I95 L99 V115 G116 V117 L164D83-F85 PolarHBondContact O-N 2.91Å; D83-I95 WeakPolarHBondContact OD1-CD1 3.32Å; D83-L99 HydrophobicContact CB-CD1 4.12Å; D83-L99 WeakPolarHBondContact OD2-CD1 3.34Å; D83-V115 PolarHBondContact N-O 3.41Å; D83-G116 CarbonylContact O-C 3.54Å; D83-V117 PolarHBondContact O-N 3.34Å; D83-L164 HydrophobicContact CB-CD2 3.71Å; D83-L164 WeakPolarHBondContact OD1-CD2 3.49Å
84F98.6Very high96.6Very high0 Ų07.7 Ų7.70%04%0.042CC..EExtended strand (participates in β ladder)trans-80.199.4173.9-70.4-87.6000109.3L82 V117 L152 W153 L156 V158 P162 T163 V165L82-F84 HydrophobicContact CB-CD2 4.41Å; L82-F84 HydrophobicContact CB-CE2 3.9Å; L82-F84 HydrophobicContact CD1-CE2 4.08Å; L82-F84 HydrophobicContact CD1-CZ 4.13Å; F84-V117 HydrophobicContact CD1-CB 3.93Å; F84-V117 HydrophobicContact CD1-CG1 3.85Å; F84-V117 HydrophobicContact CE1-CB 3.99Å; F84-V117 HydrophobicContact CE1-CG1 3.64Å; F84-V117 HydrophobicContact CE1-CG2 4.41Å; F84-V117 HydrophobicContact CG-CB 4.42Å; F84-V117 HydrophobicContact CZ-CG1 4.43Å; F84-V117 HydrophobicContact CZ-CG2 4.47Å; F84-L152 HydrophobicContact CE1-CB 4.27Å; F84-L152 HydrophobicContact CE1-CD2 4.31Å; F84-L152 HydrophobicContact CE1-CG 4.11Å; F84-L152 HydrophobicContact CZ-CD2 4.04Å; F84-L152 HydrophobicContact CZ-CG 3.96Å; F84-W153 HydrophobicContact CB-CE3 3.82Å; F84-W153 HydrophobicContact CB-CZ3 3.89Å; F84-W153 HydrophobicContact CD1-CB 4.13Å; F84-W153 AromaticContact CD1-CE3 3.96Å; F84-W153 HydrophobicContact CD1-CE3 3.96Å; F84-W153 HydrophobicContact CE1-CB 4.24Å; F84-W153 HydrophobicContact CG-CE3 4.23Å; F84-L156 HydrophobicContact CE2-CD1 4.01Å; F84-L156 HydrophobicContact CZ-CD1 3.7Å; F84-V158 HydrophobicContact CB-CG1 4.32Å; F84-V158 HydrophobicContact CD1-CG2 4.28Å; F84-V158 HydrophobicContact CD2-CG2 4.12Å; F84-V158 HydrophobicContact CE1-CG2 4.37Å; F84-V158 HydrophobicContact CE2-CG2 4.22Å; F84-V158 HydrophobicContact CG-CG1 4.45Å; F84-V158 HydrophobicContact CG-CG2 4.16Å; F84-V158 HydrophobicContact CZ-CG2 4.36Å; F84-P162 VanDerWaalsContact O-CA 3.32Å; F84-P162 WeakPolarHBondContact O-CA 3.48Å; F84-T163 WeakPolarHBondContact CB-O 3.14Å; F84-T163 WeakPolarHBondContact CD2-O 3.4Å; F84-T163 PolarHBondContact N-O 3.05Å; F84-T163 PolarHBondContact O-N 3.17Å; F84-T163 VanDerWaalsContact O-N 3.15Å; F84-V165 HydrophobicContact CD2-CG2 4.06Å; F84-V165 HydrophobicContact CE2-CB 4.3Å; F84-V165 HydrophobicContact CE2-CG2 3.77Å
85F98.3Very high96.5Very high5 Ų54.4 Ų4.42%0.0223%0.027CC..EExtended strand (participates in β ladder)trans-134.3165.1-171.487.2-70.1000112.6D83 C92 V117 H118 S119 I140 V144D83-F85 PolarHBondContact O-N 2.91Å; F85-C92 HydrophobicContact CB-CB 4.11Å; F85-V117 PolarHBondContact N-O 3.47Å; F85-H118 HydrophobicContact CE1-CB 3.88Å; F85-H118 HydrophobicContact CZ-CB 4.2Å; F85-H118 CarbonylContact O-C 3.57Å; F85-H118 WeakPolarHBondContact O-CA 3.39Å; F85-S119 PolarHBondContact O-N 3.07Å; F85-I140 HydrophobicContact CE2-CD1 3.88Å; F85-I140 HydrophobicContact CZ-CD1 4.07Å; F85-V144 HydrophobicContact CE1-CG1 4.11Å; F85-V144 HydrophobicContact CZ-CG1 4.14Å; F85-V144 HydrophobicContact CZ-CG2 4.46Å
86T96.9Very high96.5Very high0 Ų04.8 Ų4.80%03%0.029CC..  trans-141.8141.5169.3-1610000107.3C88 C89 C92 K121 E125 W161T86-C88 VanDerWaalsContact C-N 3.31Å; T86-C88 PolarHBondContact O-N 3.46Å; T86-C89 HydrophobicContact CG2-CB 3.78Å; T86-C89 PolarHBondContact O-N 3.12Å; T86-C92 WeakPolarHBondContact O-CB 3.22Å; T86-K121 HydrophobicContact CG2-CB 4.1Å; T86-K121 PolarHBondContact OG1-N 3.3Å; T86-E125 PolarHBondContact OG1-OE1 2.93Å; T86-E125 PolarHBondContact OG1-OE2 3.48Å; T86-E125 VanDerWaalsContact OG1-OE2 3.13Å; T86-W161 HydrophobicContact CG2-CD2 4.25Å; T86-W161 HydrophobicContact CG2-CG 4.1Å
87Y95.8Very high96.3Very high3 Ų37.1 Ų7.11%0.0124%0.043CC..THydrogen-bonded Turntrans-79.4-12-167.867.5-102.9000114.3C89 H118 N124 E125 I131 A134 Y495 E533Y87-C89 VanDerWaalsContact C-N 3.32Å; Y87-H118 AromaticContact CD1-NE2 3.39Å; Y87-H118 WeakPolarHBondContact CD1-NE2 3.48Å; Y87-H118 AromaticContact CE1-NE2 3.87Å; Y87-N124 PolarHBondContact OH-ND2 2.88Å; Y87-E125 HydrophobicContact CD1-CB 4.44Å; Y87-E125 HydrophobicContact CD1-CG 4.34Å; Y87-E125 HydrophobicContact CE1-CB 3.7Å; Y87-E125 HydrophobicContact CE1-CG 3.68Å; Y87-E125 HydrophobicContact CE2-CG 4.1Å; Y87-E125 PolarHBondContact N-OE1 2.59Å; Y87-I131 HydrophobicContact CE1-CG1 4.18Å; Y87-A134 HydrophobicContact CD1-CB 3.56Å; Y87-A134 HydrophobicContact CD2-CB 3.79Å; Y87-A134 HydrophobicContact CE1-CB 4.17Å; Y87-A134 HydrophobicContact CE2-CB 4.37Å; Y87-A134 HydrophobicContact CG-CB 3.35Å; Y87-Y495 WeakPolarHBondContact CD2-OH 3.2Å; Y87-Y495 HydrophobicContact CE2-CE1 4.13Å; Y87-Y495 AromaticContact CE2-CZ 3.71Å; Y87-Y495 WeakPolarHBondContact CE2-OH 3.29Å; Y87-E533 PolarHBondContact OH-OE1 3.27Å
88C93.3Very high96.2Very high0 Ų08.5 Ų8.50%05%0.049CC..THydrogen-bonded Turntrans-70.7-29173.979.40000113.1T86 M93 F122 E125 Q411 E432 H476 Y495T86-C88 VanDerWaalsContact C-N 3.31Å; T86-C88 PolarHBondContact O-N 3.46Å; C88-M93 WeakPolarHBondContact O-CE 3.27Å; C88-F122 HydrophobicContact CB-CD2 4.02Å; C88-F122 HydrophobicContact CB-CE2 4.05Å; C88-F122 VanDerWaalsContact SG-CE2 3.52Å; C88-E125 VanDerWaalsContact CB-OE1 3.28Å; C88-E125 WeakPolarHBondContact CB-OE1 3.18Å; C88-E125 PolarHBondContact N-OE1 3.11Å; C88-Q411 PolarHBondContact O-NE2 2.83Å; C88-Q411 PolarHBondContact O-OE1 3.04Å; C88-E432 PolarHBondContact SG-OE1 2.88Å; C88-E432 VanDerWaalsContact SG-OE1 3.32Å; C88-H476 PolarHBondContact O-NE2 3.04Å; C88-Y495 WeakPolarHBondContact CA-OH 3.38Å; C88-Y495 HydrophobicContact CB-CE2 3.79Å; C88-Y495 WeakPolarHBondContact CB-OH 3.44Å
89C93.3Very high96.2Very high8 Ų88.5 Ų8.55%0.0545%0.049CC..  trans-83121.4-166.4178.70000111.8T86 Y87 N91 C92 M93T86-C89 HydrophobicContact CG2-CB 3.78Å; T86-C89 PolarHBondContact O-N 3.12Å; Y87-C89 VanDerWaalsContact C-N 3.32Å; C89-N91 VanDerWaalsContact C-N 3.26Å; C89-N91 PolarHBondContact O-N 2.99Å; C89-C92 HydrophobicContact CB-CB 4.11Å; C89-C92 WeakPolarHBondContact O-CB 3.42Å; C89-C92 PolarHBondContact O-N 3.08Å; C89-C92 VanDerWaalsContact O-N 3.07Å; C89-M93 PolarHBondContact O-N 3.39Å; C89-M93 VanDerWaalsContact O-N 3.17Å
90I91.9Very high96Very high0 Ų09.3 Ų9.30%05%0.053CC..Hα-helixtrans-61.1-34.8179-164.163.2000112.8C92 M93 H94 W339 Q411I90-C92 VanDerWaalsContact C-N 3.27Å; I90-C92 PolarHBondContact O-N 2.82Å; I90-M93 HydrophobicContact CB-CE 4.47Å; I90-M93 HydrophobicContact CD1-CB 4.43Å; I90-M93 HydrophobicContact CD1-CE 4.05Å; I90-M93 HydrophobicContact CD1-SD 3.91Å; I90-M93 PolarHBondContact O-N 3.21Å; I90-M93 VanDerWaalsContact O-N 3.16Å; I90-H94 PolarHBondContact O-N 3.04Å; I90-H94 PolarHBondContact O-ND1 3.24Å; I90-W339 HydrophobicContact CD1-CE3 4.13Å; I90-W339 HydrophobicContact CD1-CZ3 3.55Å; I90-Q411 HydrophobicContact CB-CG 4.19Å; I90-Q411 VanDerWaalsContact CB-OE1 3.22Å; I90-Q411 HydrophobicContact CG2-CG 4.34Å
91N92.6Very high95.9Very high26 Ų2614.9 Ų14.914%0.1398%0.078CC..Hα-helixtrans-64.1-34.2177.2-52.1-42.6000111.4C89C89-N91 VanDerWaalsContact C-N 3.26Å; C89-N91 PolarHBondContact O-N 2.99Å
92C96.4Very high95.8Very high2 Ų214.9 Ų14.91%0.0148%0.079CC..Hα-helixtrans-69.2-42.1173.9-680000111.3F85 T86 C89 I90 H94 I95F85-C92 HydrophobicContact CB-CB 4.11Å; T86-C92 WeakPolarHBondContact O-CB 3.22Å; C89-C92 HydrophobicContact CB-CB 4.11Å; C89-C92 WeakPolarHBondContact O-CB 3.42Å; C89-C92 PolarHBondContact O-N 3.08Å; C89-C92 VanDerWaalsContact O-N 3.07Å; I90-C92 VanDerWaalsContact C-N 3.27Å; I90-C92 PolarHBondContact O-N 2.82Å; C92-H94 VanDerWaalsContact C-N 3.29Å; C92-H94 PolarHBondContact O-N 2.88Å; C92-I95 WeakPolarHBondContact O-CG1 3.49Å; C92-I95 PolarHBondContact O-N 2.92Å
93M94.4Very high95.6Very high5 Ų517.2 Ų17.23%0.0259%0.089CC..Hα-helixtrans-60.5-40.2177.3-62.7178.5-124.800111.7C88 C89 I90 I95 L96 Y138 W339C88-M93 WeakPolarHBondContact O-CE 3.27Å; C89-M93 PolarHBondContact O-N 3.39Å; C89-M93 VanDerWaalsContact O-N 3.17Å; I90-M93 HydrophobicContact CB-CE 4.47Å; I90-M93 HydrophobicContact CD1-CB 4.43Å; I90-M93 HydrophobicContact CD1-CE 4.05Å; I90-M93 HydrophobicContact CD1-SD 3.91Å; I90-M93 PolarHBondContact O-N 3.21Å; I90-M93 VanDerWaalsContact O-N 3.16Å; M93-I95 VanDerWaalsContact C-N 3.25Å; M93-I95 PolarHBondContact O-N 2.8Å; M93-L96 WeakPolarHBondContact O-CB 3.49Å; M93-L96 PolarHBondContact O-N 3.08Å; M93-Y138 HydrophobicContact CG-CD1 4.38Å; M93-Y138 HydrophobicContact CG-CE1 3.89Å; M93-Y138 HydrophobicContact SD-CD1 4.43Å; M93-Y138 HydrophobicContact SD-CE1 3.46Å; M93-Y138 WeakPolarHBondContact SD-CE1 3.46Å; M93-Y138 VanDerWaalsContact SD-CZ 3.58Å; M93-Y138 PolarHBondContact SD-OH 3.45Å; M93-W339 HydrophobicContact CE-CH2 3.89Å; M93-W339 HydrophobicContact CE-CZ3 4.27Å; M93-W339 HydrophobicContact SD-CH2 3.78Å; M93-W339 HydrophobicContact SD-CZ3 4.04Å
94H95.1Very high95.5Very high10 Ų1025.1 Ų25.15%0.04612%0.124CC..Hα-helixtrans-64.1-23.5-178-65.4153.8000114.8I90 C92 P97 E180 Q320 S337I90-H94 PolarHBondContact O-N 3.04Å; I90-H94 PolarHBondContact O-ND1 3.24Å; C92-H94 VanDerWaalsContact C-N 3.29Å; C92-H94 PolarHBondContact O-N 2.88Å; H94-P97 WeakPolarHBondContact O-CD 3.24Å; H94-E180 VanDerWaalsContact CB-OE2 3.27Å; H94-E180 WeakPolarHBondContact CB-OE2 3.35Å; H94-E180 IonicContact CE1-OE2 2.72Å; H94-E180 IonicContact CG-OE2 3.19Å; H94-E180 IonicContact ND1-OE2 3.97Å; H94-E180 PolarHBondContact ND1-OE2 2.8Å; H94-Q320 PolarHBondContact CE1-NE2 3.26Å; H94-Q320 VanDerWaalsContact CG-NE2 3.3Å; H94-Q320 PolarHBondContact ND1-NE2 3.14Å; H94-S337 PolarHBondContact NE2-OG 3.3Å
95I96Very high95.4Very high4 Ų432 Ų322%0.02115%0.15CC..Hα-helixtrans-88.7-14.717865.4154000113.2D83 C92 M93 P97 D98 L99 P162 L164 E180D83-I95 WeakPolarHBondContact OD1-CD1 3.32Å; C92-I95 WeakPolarHBondContact O-CG1 3.49Å; C92-I95 PolarHBondContact O-N 2.92Å; M93-I95 VanDerWaalsContact C-N 3.25Å; M93-I95 PolarHBondContact O-N 2.8Å; I95-P97 VanDerWaalsContact C-CD 3.47Å; I95-P97 VanDerWaalsContact C-N 3.35Å; I95-D98 WeakPolarHBondContact O-CB 3.46Å; I95-D98 PolarHBondContact O-N 3.1Å; I95-L99 HydrophobicContact CD1-CD1 4.21Å; I95-L99 WeakPolarHBondContact O-CG 3.46Å; I95-L99 PolarHBondContact O-N 3.47Å; I95-P162 HydrophobicContact CD1-CB 3.48Å; I95-P162 VanDerWaalsContact CD1-CB 3.48Å; I95-P162 HydrophobicContact CD1-CG 3.61Å; I95-P162 HydrophobicContact CG1-CB 4.22Å; I95-P162 HydrophobicContact CG1-CG 3.96Å; I95-P162 HydrophobicContact CG2-CG 3.96Å; I95-L164 HydrophobicContact CD1-CD2 3.83Å; I95-L164 HydrophobicContact CD1-CG 4.34Å; I95-E180 HydrophobicContact CG2-CB 3.83Å
96L96.3Very high95.3Very high11 Ų1133 Ų336%0.05815%0.154CC..Hα-helixtrans-57.5-39.1-179.8-61.6178.1000113.3M93 D98 L99 H100 Y138 I140M93-L96 WeakPolarHBondContact O-CB 3.49Å; M93-L96 PolarHBondContact O-N 3.08Å; L96-D98 VanDerWaalsContact C-N 3.31Å; L96-D98 PolarHBondContact O-N 3.15Å; L96-L99 HydrophobicContact CD2-CD1 4.24Å; L96-L99 PolarHBondContact O-N 3.12Å; L96-H100 WeakPolarHBondContact O-CB 3.31Å; L96-H100 VanDerWaalsContact O-CG 3.28Å; L96-H100 PolarHBondContact O-N 3.25Å; L96-H100 PolarHBondContact O-ND1 3.43Å; L96-Y138 HydrophobicContact CD1-CG 4.15Å; L96-I140 HydrophobicContact CD1-CD1 4.31Å; L96-I140 HydrophobicContact CD1-CG1 4.22Å; L96-I140 HydrophobicContact CD2-CD1 4.17Å; L96-I140 HydrophobicContact CD2-CG1 4.15Å
97P93.7Very high95.2Very high67 Ų6735 Ų3544%0.43517%0.168SC..Hα-helixtrans-59-39.2172.4-25.335.9000113.6H94 I95 H100 Q101H94-P97 WeakPolarHBondContact O-CD 3.24Å; I95-P97 VanDerWaalsContact C-CD 3.47Å; I95-P97 VanDerWaalsContact C-N 3.35Å; P97-H100 PolarHBondContact O-N 3.45Å; P97-Q101 WeakPolarHBondContact O-CB 3.31Å; P97-Q101 PolarHBondContact O-N 2.87Å
98D95.6Very high95.2Very high34 Ų3435.8 Ų35.818%0.18217%0.174CC..Hα-helixtrans-65.7-43.4176.8-68.1-32.3000110.6I95 L96 Q101 L102 S183 L186I95-D98 WeakPolarHBondContact O-CB 3.46Å; I95-D98 PolarHBondContact O-N 3.1Å; L96-D98 VanDerWaalsContact C-N 3.31Å; L96-D98 PolarHBondContact O-N 3.15Å; D98-Q101 PolarHBondContact O-N 2.87Å; D98-L102 PolarHBondContact O-N 2.77Å; D98-S183 VanDerWaalsContact CG-CB 3.45Å; D98-S183 WeakPolarHBondContact OD1-CB 3.19Å; D98-S183 PolarHBondContact OD1-OG 3.32Å; D98-S183 WeakPolarHBondContact OD2-CB 3.25Å; D98-L186 HydrophobicContact CB-CD2 4.45Å
99L97.8Very high95.3Very high0 Ų040.7 Ų40.70%020%0.197CC..Hα-helixtrans-62.4-45.9175.9-59.8-176.6000111.5L81 D83 I95 L96 Q101 L102 E103 I114 L164 L186L81-L99 HydrophobicContact CD2-CD2 3.67Å; D83-L99 HydrophobicContact CB-CD1 4.12Å; D83-L99 WeakPolarHBondContact OD2-CD1 3.34Å; I95-L99 HydrophobicContact CD1-CD1 4.21Å; I95-L99 WeakPolarHBondContact O-CG 3.46Å; I95-L99 PolarHBondContact O-N 3.47Å; L96-L99 HydrophobicContact CD2-CD1 4.24Å; L96-L99 PolarHBondContact O-N 3.12Å; L99-Q101 VanDerWaalsContact C-N 3.29Å; L99-Q101 PolarHBondContact O-N 2.98Å; L99-L102 WeakPolarHBondContact O-CB 3.34Å; L99-L102 PolarHBondContact O-N 3.32Å; L99-L102 VanDerWaalsContact O-N 3.11Å; L99-E103 WeakPolarHBondContact O-CG 3.29Å; L99-E103 PolarHBondContact O-N 3.16Å; L99-I114 HydrophobicContact CB-CD1 4.17Å; L99-I114 HydrophobicContact CD2-CD1 4.3Å; L99-L164 HydrophobicContact CD2-CD1 4.35Å; L99-L164 HydrophobicContact CD2-CD2 4.12Å; L99-L186 HydrophobicContact CD2-CD2 4.1Å
100H95.5Very high95.4Very high17 Ų1743.7 Ų43.78%0.07921%0.212CC..Hα-helixtrans-60.9-37175.7-71.5144.3000112.7L96 P97 L102 E103 K104 D139L96-H100 WeakPolarHBondContact O-CB 3.31Å; L96-H100 VanDerWaalsContact O-CG 3.28Å; L96-H100 PolarHBondContact O-N 3.25Å; L96-H100 PolarHBondContact O-ND1 3.43Å; P97-H100 PolarHBondContact O-N 3.45Å; H100-L102 VanDerWaalsContact C-N 3.34Å; H100-E103 IonicContact CD2-OE2 3.24Å; H100-K104 VanDerWaalsContact O-CG 3.28Å; H100-K104 WeakPolarHBondContact O-CG 3.23Å; H100-K104 PolarHBondContact O-N 3.15Å; H100-K104 VanDerWaalsContact O-N 3.15Å; H100-D139 PolarHBondContact CE1-O 2.66Å; H100-D139 PolarHBondContact NE2-O 2.79Å
101Q95.5Very high95.7Very high119 Ų11943.7 Ų43.756%0.55621%0.212SC*.Hα-helixtrans-66.4-40.3175.1-171.9177.63500111P97 D98 L99 K104 R105P97-Q101 WeakPolarHBondContact O-CB 3.31Å; P97-Q101 PolarHBondContact O-N 2.87Å; D98-Q101 PolarHBondContact O-N 2.87Å; L99-Q101 VanDerWaalsContact C-N 3.29Å; L99-Q101 PolarHBondContact O-N 2.98Å; Q101-K104 PolarHBondContact O-N 3.11Å; Q101-R105 WeakPolarHBondContact O-CB 3.11Å; Q101-R105 PolarHBondContact O-N 3.38Å
102L97.1Very high96Very high2 Ų242.6 Ų42.61%0.0121%0.206CC..Hα-helixtrans-66.2-42.7178.9-169.767.3000112.2L81 D98 L99 H100 K104 R105 H106 L112 I114 L186 A190L81-L102 HydrophobicContact CD2-CD2 3.8Å; D98-L102 PolarHBondContact O-N 2.77Å; L99-L102 WeakPolarHBondContact O-CB 3.34Å; L99-L102 PolarHBondContact O-N 3.32Å; L99-L102 VanDerWaalsContact O-N 3.11Å; H100-L102 VanDerWaalsContact C-N 3.34Å; L102-K104 VanDerWaalsContact C-N 3.34Å; L102-K104 PolarHBondContact O-N 3.03Å; L102-R105 WeakPolarHBondContact O-CB 3.41Å; L102-R105 PolarHBondContact O-N 3.34Å; L102-R105 VanDerWaalsContact O-N 3.13Å; L102-H106 PolarHBondContact O-N 3.16Å; L102-L112 HydrophobicContact CD1-CD2 4.26Å; L102-L112 HydrophobicContact CD2-CD2 3.88Å; L102-L112 HydrophobicContact CG-CD2 3.68Å; L102-I114 HydrophobicContact CB-CD1 4.31Å; L102-I114 HydrophobicContact CD2-CD1 4.13Å; L102-L186 HydrophobicContact CD2-CD1 4.1Å; L102-L186 HydrophobicContact CD2-CD2 4.21Å; L102-L186 HydrophobicContact CD2-CG 4.05Å; L102-A190 HydrophobicContact CD1-CB 3.89Å; L102-A190 HydrophobicContact CD2-CB 4.27Å
103E95.3Very high96.1Very high48 Ų4842.7 Ų42.722%0.22421%0.207CC..Hα-helixtrans-61.8-40.1174-70.4-179.2162.800113L99 H100 R105 H106 I114 H142L99-E103 WeakPolarHBondContact O-CG 3.29Å; L99-E103 PolarHBondContact O-N 3.16Å; H100-E103 IonicContact CD2-OE2 3.24Å; E103-R105 PolarHBondContact O-N 3.27Å; E103-H106 CarbonylContact O-C 3.53Å; E103-H106 VanDerWaalsContact O-O 3.09Å; E103-I114 HydrophobicContact CG-CD1 3.52Å; E103-I114 HydrophobicContact CG-CG1 4.09Å; E103-H142 WeakPolarHBondContact OE1-CA 3.42Å; E103-H142 WeakPolarHBondContact OE1-CB 3.35Å; E103-H142 IonicContact OE1-CE1 2.7Å; E103-H142 IonicContact OE1-CG 3.11Å; E103-H142 PolarHBondContact OE1-N 3.14Å; E103-H142 IonicContact OE1-ND1 3.98Å; E103-H142 PolarHBondContact OE1-ND1 3.11Å
104K95.6Very high96.3Very high167 Ų16742.7 Ų42.773%0.72621%0.207SC*.Hα-helixtrans-66.3-29.3175.8-75.1173.7-176.4173.80112H100 Q101 L102H100-K104 VanDerWaalsContact O-CG 3.28Å; H100-K104 WeakPolarHBondContact O-CG 3.23Å; H100-K104 PolarHBondContact O-N 3.15Å; H100-K104 VanDerWaalsContact O-N 3.15Å; Q101-K104 PolarHBondContact O-N 3.11Å; L102-K104 VanDerWaalsContact C-N 3.34Å; L102-K104 PolarHBondContact O-N 3.03Å
105R96.8Very high96.4Very high144 Ų14442.2 Ų42.254%0.54321%0.205SC..Hα-helixtrans-79.4-39.9179.9-174.6-178.3178.382-4.6112.1Q101 L102 E103 D191Q101-R105 WeakPolarHBondContact O-CB 3.11Å; Q101-R105 PolarHBondContact O-N 3.38Å; L102-R105 WeakPolarHBondContact O-CB 3.41Å; L102-R105 PolarHBondContact O-N 3.34Å; L102-R105 VanDerWaalsContact O-N 3.13Å; E103-R105 PolarHBondContact O-N 3.27Å; R105-D191 IonicContact CZ-OD2 2.89Å; R105-D191 IonicContact NE-OD1 3.64Å; R105-D191 PolarHBondContact NE-OD1 3.26Å; R105-D191 IonicContact NE-OD2 2.55Å; R105-D191 PolarHBondContact NE-OD2 3.24Å; R105-D191 IonicContact NH2-OD2 2.63Å; R105-D191 PolarHBondContact NH2-OD2 2.8Å
106H96.9Very high96.6Very high26 Ų2642 Ų4212%0.1220%0.204CC..SBendtrans-130.4115.6-177.8-56.4-71.5000111.1L102 E103 D110 L112 D191 L194L102-H106 PolarHBondContact O-N 3.16Å; E103-H106 CarbonylContact O-C 3.53Å; E103-H106 VanDerWaalsContact O-O 3.09Å; H106-D110 HydrophobicContact CB-CB 4.38Å; H106-L112 HydrophobicContact CB-CB 3.78Å; H106-L112 HydrophobicContact CB-CD2 3.77Å; H106-L112 HydrophobicContact CB-CG 4.43Å; H106-D191 IonicContact CD2-OD1 3.92Å; H106-D191 IonicContact CE1-OD1 3.74Å; H106-D191 PolarHBondContact CE1-OD1 2.96Å; H106-D191 IonicContact NE2-OD1 2.63Å; H106-D191 PolarHBondContact NE2-OD1 3.04Å; H106-L194 HydrophobicContact CB-CD1 4.08Å; H106-L194 WeakPolarHBondContact ND1-CD1 3.43Å
107S94.9Very high96.7Very high41 Ų4141.5 Ų41.529%0.28720%0.201SC..  trans-75.7169.417565.20000112.5E109 D110 G111 L112S107-E109 PolarHBondContact O-N 3.35Å; S107-E109 PolarHBondContact OG-N 3.32Å; S107-D110 WeakPolarHBondContact CB-OD2 3.22Å; S107-D110 PolarHBondContact N-OD2 2.9Å; S107-D110 WeakPolarHBondContact O-CB 3.47Å; S107-D110 PolarHBondContact O-N 3.29Å; S107-D110 VanDerWaalsContact O-N 3.12Å; S107-D110 PolarHBondContact OG-N 2.74Å; S107-D110 VanDerWaalsContact OG-N 3.15Å; S107-D110 PolarHBondContact OG-OD2 3.24Å; S107-G111 PolarHBondContact O-N 2.82Å; S107-L112 PolarHBondContact O-N 2.88Å
108V95.9Very high96.9Very high21 Ų2138.3 Ų38.313%0.12718%0.18CC..THydrogen-bonded Turntrans-56.8-39.3170.4176.40000110.5K78 D110 G111 L112 V113 V208 I210K78-V108 PolarHBondContact NZ-O 2.73Å; V108-D110 VanDerWaalsContact C-N 3.34Å; V108-G111 PolarHBondContact O-N 2.87Å; V108-G111 VanDerWaalsContact O-N 3.16Å; V108-L112 WeakPolarHBondContact CA-O 3.24Å; V108-V113 HydrophobicContact CG1-CG2 4.29Å; V108-V113 HydrophobicContact CG2-CG2 4.41Å; V108-V208 HydrophobicContact CG1-CB 3.93Å; V108-V208 HydrophobicContact CG1-CG2 3.68Å; V108-I210 HydrophobicContact CG2-CD1 3.75Å
109E95.1Very high97Very high103 Ų10336.7 Ų36.748%0.48117%0.171SC..THydrogen-bonded Turntrans-67.1-32.8178.4-66.872.3-160.600112.6S107 G111S107-E109 PolarHBondContact O-N 3.35Å; S107-E109 PolarHBondContact OG-N 3.32Å; E109-G111 PolarHBondContact O-N 3.13Å
110D95.8Very high96.8Very high70 Ų7037.5 Ų37.537%0.37418%0.178SC..THydrogen-bonded Turntrans-68.1-19.6174.2-63.7-47.6000112.7H106 S107 V108 R198H106-D110 HydrophobicContact CB-CB 4.38Å; S107-D110 WeakPolarHBondContact CB-OD2 3.22Å; S107-D110 PolarHBondContact N-OD2 2.9Å; S107-D110 WeakPolarHBondContact O-CB 3.47Å; S107-D110 PolarHBondContact O-N 3.29Å; S107-D110 VanDerWaalsContact O-N 3.12Å; S107-D110 PolarHBondContact OG-N 2.74Å; S107-D110 VanDerWaalsContact OG-N 3.15Å; S107-D110 PolarHBondContact OG-OD2 3.24Å; V108-D110 VanDerWaalsContact C-N 3.34Å; D110-R198 PolarHBondContact O-NH2 3.04Å; D110-R198 VanDerWaalsContact O-NH2 3.16Å
111G97.1Very high96.6Very high0 Ų037.8 Ų37.80%018%0.179CC..THydrogen-bonded Turntrans112.97.8172.800000114.8K78 V79 S107 V108 E109K78-G111 CarbonylContact C-O 3.54Å; K78-G111 WeakPolarHBondContact CA-O 3.28Å; V79-G111 PolarHBondContact N-O 2.82Å; S107-G111 PolarHBondContact O-N 2.82Å; V108-G111 PolarHBondContact O-N 2.87Å; V108-G111 VanDerWaalsContact O-N 3.16Å; E109-G111 PolarHBondContact O-N 3.13Å
112L98.4Very high96.3Very high4 Ų432.2 Ų32.22%0.02115%0.153CC..EExtended strand (participates in β ladder)trans-104.2138.6178.5-174.466.7000111.5V79 L102 H106 S107 V108 L194V79-L112 HydrophobicContact CB-CD1 4.15Å; V79-L112 HydrophobicContact CG1-CD1 3.81Å; V79-L112 CarbonylContact O-C 3.6Å; V79-L112 WeakPolarHBondContact O-CA 3.37Å; L102-L112 HydrophobicContact CD1-CD2 4.26Å; L102-L112 HydrophobicContact CD2-CD2 3.88Å; L102-L112 HydrophobicContact CG-CD2 3.68Å; H106-L112 HydrophobicContact CB-CB 3.78Å; H106-L112 HydrophobicContact CB-CD2 3.77Å; H106-L112 HydrophobicContact CB-CG 4.43Å; S107-L112 PolarHBondContact O-N 2.88Å; V108-L112 WeakPolarHBondContact CA-O 3.24Å; L112-L194 HydrophobicContact CB-CD1 4.26Å; L112-L194 HydrophobicContact CB-CD2 4.29Å
113V98.5Very high96.1Very high4 Ų435.4 Ų35.42%0.02417%0.174CC..EExtended strand (participates in β ladder)trans-134.6127.9167.8-174.10000108.9L75 K78 V79 V80 L81 V108 V115 P143 V208L75-V113 HydrophobicContact CD2-CB 3.98Å; L75-V113 HydrophobicContact CD2-CG1 3.78Å; L75-V113 HydrophobicContact CD2-CG2 3.96Å; K78-V113 HydrophobicContact CB-CG2 4.18Å; K78-V113 HydrophobicContact CD-CG2 4.39Å; K78-V113 HydrophobicContact CG-CG2 4.04Å; V79-V113 PolarHBondContact O-N 2.76Å; V80-V113 CarbonylContact C-O 3.57Å; V80-V113 VanDerWaalsContact CA-O 3.29Å; V80-V113 WeakPolarHBondContact CA-O 3.42Å; L81-V113 PolarHBondContact N-O 3.06Å; V108-V113 HydrophobicContact CG1-CG2 4.29Å; V108-V113 HydrophobicContact CG2-CG2 4.41Å; V113-V115 HydrophobicContact CG1-CG2 4.18Å; V113-P143 HydrophobicContact CG1-CG 4.47Å; V113-V208 HydrophobicContact CG2-CG2 4.05Å
114I98.7Very high96Very high5 Ų533.6 Ų33.63%0.02617%0.166CC..EExtended strand (participates in β ladder)trans-91.8137.5168.7-51.3-173.6000108L81 L99 L102 E103 H142 P143L81-I114 HydrophobicContact CB-CG1 4.21Å; L81-I114 HydrophobicContact CB-CG2 4.47Å; L81-I114 HydrophobicContact CD2-CD1 4.03Å; L81-I114 HydrophobicContact CD2-CG1 4.09Å; L81-I114 HydrophobicContact CD2-CG2 4.21Å; L81-I114 CarbonylContact O-C 3.5Å; L81-I114 WeakPolarHBondContact O-CA 3.47Å; L99-I114 HydrophobicContact CB-CD1 4.17Å; L99-I114 HydrophobicContact CD2-CD1 4.3Å; L102-I114 HydrophobicContact CB-CD1 4.31Å; L102-I114 HydrophobicContact CD2-CD1 4.13Å; E103-I114 HydrophobicContact CG-CD1 3.52Å; E103-I114 HydrophobicContact CG-CG1 4.09Å; I114-H142 HydrophobicContact CB-CB 4.03Å; I114-H142 HydrophobicContact CG2-CB 4.31Å; I114-H142 WeakPolarHBondContact O-CB 3.2Å; I114-P143 WeakPolarHBondContact O-CD 3.43Å
115V98.8Very high96Very high0 Ų025.7 Ų25.70%013%0.131CC..EExtended strand (participates in β ladder)trans-129.2115.3173.5-179.80000108.3F56 W62 L75 V80 L81 L82 D83 V113 V117 P143 V145F56-V115 HydrophobicContact CE1-CG1 4.33Å; F56-V115 HydrophobicContact CZ-CB 4.46Å; F56-V115 HydrophobicContact CZ-CG1 3.89Å; W62-V115 HydrophobicContact CH2-CG1 3.88Å; W62-V115 HydrophobicContact CZ3-CG1 3.69Å; L75-V115 HydrophobicContact CD1-CG2 4.18Å; V80-V115 HydrophobicContact CG1-CG2 4.15Å; L81-V115 PolarHBondContact O-N 3Å; L82-V115 WeakPolarHBondContact CA-O 3.42Å; L82-V115 HydrophobicContact CD2-CB 4.08Å; D83-V115 PolarHBondContact N-O 3.41Å; V113-V115 HydrophobicContact CG1-CG2 4.18Å; V115-V117 HydrophobicContact CG1-CG2 4.42Å; V115-V117 PolarHBondContact O-N 2.97Å; V115-P143 WeakPolarHBondContact CA-O 3.44Å; V115-P143 HydrophobicContact CG2-CB 4.39Å; V115-V145 HydrophobicContact CG1-CG1 4.35Å
116G98.6Very high95.9Very high0 Ų022.2 Ų22.20%012%0.12CC..EExtended strand (participates in β ladder)trans-72.4111.1169.600000109.8D83 H118 P143 V144 V145D83-G116 CarbonylContact O-C 3.54Å; G116-H118 PolarHBondContact O-N 2.96Å; G116-P143 PolarHBondContact N-O 3.5Å; G116-V144 CarbonylContact O-C 3.53Å; G116-V144 VanDerWaalsContact O-CA 3.28Å; G116-V144 WeakPolarHBondContact O-CA 3.33Å; G116-V145 PolarHBondContact O-N 3.47Å
117V98.6Very high95.9Very high0 Ų024.4 Ų24.40%014%0.135CC..EExtended strand (participates in β ladder)trans-91.685.2173-171.50000107.5F56 L82 D83 F84 F85 V115 S119 V145 D147 L152F56-V117 HydrophobicContact CE1-CG2 4.03Å; L82-V117 HydrophobicContact CB-CG2 4.1Å; L82-V117 HydrophobicContact CD2-CG2 4.07Å; L82-V117 HydrophobicContact CG-CG2 4.49Å; D83-V117 PolarHBondContact O-N 3.34Å; F84-V117 HydrophobicContact CD1-CB 3.93Å; F84-V117 HydrophobicContact CD1-CG1 3.85Å; F84-V117 HydrophobicContact CE1-CB 3.99Å; F84-V117 HydrophobicContact CE1-CG1 3.64Å; F84-V117 HydrophobicContact CE1-CG2 4.41Å; F84-V117 HydrophobicContact CG-CB 4.42Å; F84-V117 HydrophobicContact CZ-CG1 4.43Å; F84-V117 HydrophobicContact CZ-CG2 4.47Å; F85-V117 PolarHBondContact N-O 3.47Å; V115-V117 HydrophobicContact CG1-CG2 4.42Å; V115-V117 PolarHBondContact O-N 2.97Å; V117-S119 PolarHBondContact O-N 3.29Å; V117-S119 PolarHBondContact O-OG 3.41Å; V117-S119 VanDerWaalsContact O-OG 3.13Å; V117-V145 HydrophobicContact CB-CG1 4.29Å; V117-V145 HydrophobicContact CG1-CG1 4.14Å; V117-V145 HydrophobicContact CG2-CG1 4.22Å; V117-D147 HydrophobicContact CG1-CB 4.04Å; V117-L152 HydrophobicContact CG1-CD2 4.35Å; V117-L152 HydrophobicContact CG2-CD2 4.45Å
118H98.6Very high95.9Very high0 Ų024.2 Ų24.20%013%0.131CC..EExtended strand (participates in β ladder)trans-67.5108.7-177.5-179.6-85.4000109.5F85 Y87 G116 E125 I131 V144 V145 D147F85-H118 HydrophobicContact CE1-CB 3.88Å; F85-H118 HydrophobicContact CZ-CB 4.2Å; F85-H118 CarbonylContact O-C 3.57Å; F85-H118 WeakPolarHBondContact O-CA 3.39Å; Y87-H118 AromaticContact CD1-NE2 3.39Å; Y87-H118 WeakPolarHBondContact CD1-NE2 3.48Å; Y87-H118 AromaticContact CE1-NE2 3.87Å; G116-H118 PolarHBondContact O-N 2.96Å; H118-E125 PolarHBondContact CE1-O 3.35Å; H118-I131 WeakPolarHBondContact ND1-CD1 3.43Å; H118-V144 HydrophobicContact CB-CG1 4.04Å; H118-V145 WeakPolarHBondContact CB-O 3.35Å; H118-V145 PolarHBondContact N-O 3.4Å; H118-D147 CarbonylContact O-C 3.59Å; H118-D147 PolarHBondContact O-N 3.12Å
119S97.2Very high95.9Very high0 Ų028.2 Ų28.20%015%0.151CC..  trans-115.493.1-176.5-54.10000108.3F85 V117 W161F85-S119 PolarHBondContact O-N 3.07Å; V117-S119 PolarHBondContact O-N 3.29Å; V117-S119 PolarHBondContact O-OG 3.41Å; V117-S119 VanDerWaalsContact O-OG 3.13Å; S119-W161 WeakPolarHBondContact O-CZ2 3.45Å; S119-W161 PolarHBondContact O-NE1 3.48Å
120A94.5Very high95.9Very high16 Ų1623.4 Ų23.413%0.13213%0.129CC..  trans-59.5134.3-167.100000113.6E125 K126A120-E125 HydrophobicContact CB-CB 3.86Å; A120-K126 HydrophobicContact CB-CG 3.72Å
121K90.9Very high95.9Very high23 Ų2320.1 Ų20.110%0.111%0.111CC..SBendtrans-84-43.4167.4175.3175.5175.6-1790111.5T86 E125 W161 E432 F460T86-K121 HydrophobicContact CG2-CB 4.1Å; T86-K121 PolarHBondContact OG1-N 3.3Å; K121-E125 PolarHBondContact N-OE2 2.87Å; K121-W161 HydrophobicContact CB-CH2 4.08Å; K121-W161 HydrophobicContact CB-CZ2 4.28Å; K121-W161 HydrophobicContact CB-CZ3 4.42Å; K121-W161 HydrophobicContact CG-CH2 4.44Å; K121-W161 HydrophobicContact CG-CZ3 4.48Å; K121-E432 IonicContact NZ-OE2 3.77Å; K121-E432 PolarHBondContact NZ-OE2 2.94Å; K121-F460 HydrophobicContact CD-CE1 4.4Å; K121-F460 HydrophobicContact CG-CD1 4.43Å; K121-F460 HydrophobicContact CG-CE1 4.03Å
122F89.5Confident95.9Very high2 Ų221.6 Ų21.61%0.00912%0.118CC..SBendtrans-107.1150.4-176.2-65.2-81.7000112.2C88 N124 E125 F462 Q475 H476 Y495C88-F122 HydrophobicContact CB-CD2 4.02Å; C88-F122 HydrophobicContact CB-CE2 4.05Å; C88-F122 VanDerWaalsContact SG-CE2 3.52Å; F122-N124 VanDerWaalsContact C-N 3.26Å; F122-N124 PolarHBondContact O-N 2.97Å; F122-E125 HydrophobicContact CB-CG 4.15Å; F122-E125 WeakPolarHBondContact CB-OE2 3.28Å; F122-E125 VanDerWaalsContact CD2-OE2 3.3Å; F122-E125 WeakPolarHBondContact CD2-OE2 3.46Å; F122-E125 PolarHBondContact N-OE2 2.94Å; F122-E125 WeakPolarHBondContact O-CB 3.16Å; F122-E125 PolarHBondContact O-N 2.9Å; F122-F462 HydrophobicContact CD1-CB 4.1Å; F122-F462 AromaticContact CD1-CD1 3.42Å; F122-F462 HydrophobicContact CD1-CD1 3.42Å; F122-F462 VanDerWaalsContact CD1-CD1 3.42Å; F122-F462 AromaticContact CD1-CD2 3.99Å; F122-F462 HydrophobicContact CD1-CD2 3.99Å; F122-F462 AromaticContact CD1-CE1 3.68Å; F122-F462 HydrophobicContact CD1-CE1 3.68Å; F122-F462 HydrophobicContact CD1-CE2 4.26Å; F122-F462 AromaticContact CD1-CG 3.56Å; F122-F462 HydrophobicContact CD1-CG 3.56Å; F122-F462 HydrophobicContact CD1-CZ 4.1Å; F122-F462 HydrophobicContact CE1-CB 3.79Å; F122-F462 AromaticContact CE1-CD1 3.18Å; F122-F462 HydrophobicContact CE1-CD1 3.18Å; F122-F462 HydrophobicContact CE1-CD2 4.43Å; F122-F462 AromaticContact CE1-CE1 3.77Å; F122-F462 HydrophobicContact CE1-CE1 3.77Å; F122-F462 AromaticContact CE1-CG 3.56Å; F122-F462 HydrophobicContact CE1-CG 3.56Å; F122-F462 HydrophobicContact CZ-CD1 4.24Å; F122-Q475 HydrophobicContact CB-CG 4.43Å; F122-Q475 HydrophobicContact CD1-CG 3.7Å; F122-Q475 HydrophobicContact CE1-CG 4.31Å; F122-Q475 HydrophobicContact CG-CG 4.33Å; F122-H476 AromaticContact CE2-CD2 3.78Å; F122-Y495 HydrophobicContact CB-CD2 3.92Å; F122-Y495 HydrophobicContact CB-CE2 4.26Å; F122-Y495 HydrophobicContact CD2-CD2 4.07Å; F122-Y495 AromaticContact CD2-CE2 3.84Å; F122-Y495 HydrophobicContact CD2-CE2 3.84Å; F122-Y495 HydrophobicContact CG-CD2 4.01Å; F122-Y495 HydrophobicContact CG-CE2 4.23Å
123P93Very high95.8Very high70 Ų7022.2 Ų22.246%0.45512%0.123SC..G310 helixtrans-55.2-37.6176.5-27.435000114.1E125 K126 F462P123-E125 PolarHBondContact O-N 2.84Å; P123-K126 WeakPolarHBondContact O-CB 3.45Å; P123-K126 PolarHBondContact O-N 3.28Å; P123-K126 VanDerWaalsContact O-N 3.15Å; P123-F462 VanDerWaalsContact CD-CE2 3.48Å; P123-F462 HydrophobicContact CG-CE2 4.05Å
124N93.7Very high95.6Very high10 Ų1022.1 Ų22.15%0.05312%0.123CC..G310 helixtrans-59.3-31.9177.2179.467.9000113.2Y87 F122 K126 V127 N130 Y495 H497 E533Y87-N124 PolarHBondContact OH-ND2 2.88Å; F122-N124 VanDerWaalsContact C-N 3.26Å; F122-N124 PolarHBondContact O-N 2.97Å; N124-K126 VanDerWaalsContact C-N 3.27Å; N124-K126 PolarHBondContact O-N 2.86Å; N124-V127 PolarHBondContact O-N 2.99Å; N124-N130 PolarHBondContact O-ND2 2.99Å; N124-N130 PolarHBondContact OD1-ND2 3Å; N124-Y495 HydrophobicContact CB-CD2 4Å; N124-Y495 HydrophobicContact CB-CG 3.89Å; N124-Y495 WeakPolarHBondContact ND2-CD1 3.27Å; N124-H497 PolarHBondContact OD1-CE1 2.88Å; N124-H497 PolarHBondContact OD1-NE2 3.28Å; N124-E533 PolarHBondContact ND2-OE1 2.8Å
125E94.1Very high95.5Very high0 Ų022.2 Ų22.20%012%0.123CC..G310 helixtrans-77.9-12.8-178-54.2176.797.500112.4T86 Y87 C88 H118 A120 K121 F122 P123 V127 I131 Y495T86-E125 PolarHBondContact OG1-OE1 2.93Å; T86-E125 PolarHBondContact OG1-OE2 3.48Å; T86-E125 VanDerWaalsContact OG1-OE2 3.13Å; Y87-E125 HydrophobicContact CD1-CB 4.44Å; Y87-E125 HydrophobicContact CD1-CG 4.34Å; Y87-E125 HydrophobicContact CE1-CB 3.7Å; Y87-E125 HydrophobicContact CE1-CG 3.68Å; Y87-E125 HydrophobicContact CE2-CG 4.1Å; Y87-E125 PolarHBondContact N-OE1 2.59Å; C88-E125 VanDerWaalsContact CB-OE1 3.28Å; C88-E125 WeakPolarHBondContact CB-OE1 3.18Å; C88-E125 PolarHBondContact N-OE1 3.11Å; H118-E125 PolarHBondContact CE1-O 3.35Å; A120-E125 HydrophobicContact CB-CB 3.86Å; K121-E125 PolarHBondContact N-OE2 2.87Å; F122-E125 HydrophobicContact CB-CG 4.15Å; F122-E125 WeakPolarHBondContact CB-OE2 3.28Å; F122-E125 VanDerWaalsContact CD2-OE2 3.3Å; F122-E125 WeakPolarHBondContact CD2-OE2 3.46Å; F122-E125 PolarHBondContact N-OE2 2.94Å; F122-E125 WeakPolarHBondContact O-CB 3.16Å; F122-E125 PolarHBondContact O-N 2.9Å; P123-E125 PolarHBondContact O-N 2.84Å; E125-V127 PolarHBondContact O-N 3.36Å; E125-I131 VanDerWaalsContact O-CD1 3.27Å; E125-I131 WeakPolarHBondContact O-CD1 3.49Å; E125-I131 WeakPolarHBondContact O-CG1 3.45Å; E125-Y495 HydrophobicContact CG-CD2 4.47Å; E125-Y495 HydrophobicContact CG-CE2 3.84Å
126K95Very high95.3Very high72 Ų7223.9 Ų23.931%0.31313%0.132SC..G310 helixtrans-72.4-18174-63-169.4178.8-131.90113.1A120 P123 N124 N146 D148 E149A120-K126 HydrophobicContact CB-CG 3.72Å; P123-K126 WeakPolarHBondContact O-CB 3.45Å; P123-K126 PolarHBondContact O-N 3.28Å; P123-K126 VanDerWaalsContact O-N 3.15Å; N124-K126 VanDerWaalsContact C-N 3.27Å; N124-K126 PolarHBondContact O-N 2.86Å; K126-N146 PolarHBondContact O-ND2 3.08Å; K126-D148 HydrophobicContact CB-CB 4.06Å; K126-D148 HydrophobicContact CD-CB 4.37Å; K126-D148 WeakPolarHBondContact CE-O 3.31Å; K126-D148 HydrophobicContact CG-CB 4.18Å; K126-D148 PolarHBondContact NZ-O 3.05Å; K126-E149 IonicContact NZ-OE1 3.31Å; K126-E149 PolarHBondContact NZ-OE1 2.92Å; K126-E149 IonicContact NZ-OE2 2.9Å
127V96.4Very high95.1Very high72 Ų7225.8 Ų25.844%0.43614%0.139SC..SBendtrans-81.9120.3-176.6-1790000110N124 E125 D129 N130 I131N124-V127 PolarHBondContact O-N 2.99Å; E125-V127 PolarHBondContact O-N 3.36Å; V127-D129 VanDerWaalsContact C-N 3.33Å; V127-D129 PolarHBondContact O-N 3.38Å; V127-N130 HydrophobicContact CB-CB 4.46Å; V127-N130 WeakPolarHBondContact O-CB 3.36Å; V127-N130 PolarHBondContact O-N 3.21Å; V127-I131 PolarHBondContact O-N 3.46Å
128L95.9Very high94.9Very high37 Ų3727.8 Ų27.819%0.19415%0.147CC..Hα-helixtrans-53.9-43.9-174.9-17368.7000113.7E61 L63 N130 I131 Q132 N146E61-L128 HydrophobicContact CB-CD1 3.77Å; E61-L128 HydrophobicContact CB-CD2 3.95Å; E61-L128 HydrophobicContact CB-CG 4.39Å; E61-L128 HydrophobicContact CG-CD2 4.28Å; L63-L128 HydrophobicContact CD1-CD1 4.1Å; L63-L128 HydrophobicContact CD2-CD1 3.94Å; L63-L128 HydrophobicContact CD2-CG 4.25Å; L63-L128 HydrophobicContact CG-CD1 3.87Å; L128-N130 PolarHBondContact O-N 3.31Å; L128-I131 PolarHBondContact O-N 2.89Å; L128-I131 VanDerWaalsContact O-N 3.14Å; L128-Q132 WeakPolarHBondContact O-CB 3.37Å; L128-Q132 PolarHBondContact O-N 3.49Å; L128-N146 HydrophobicContact CD1-CB 4.21Å
129D94.9Very high94.6Very high104 Ų10429.9 Ų29.956%0.55616%0.158SC*.Hα-helixtrans-61.9-30.8-178.8-75.1-19.4000112.8V127 S133V127-D129 VanDerWaalsContact C-N 3.33Å; V127-D129 PolarHBondContact O-N 3.38Å; D129-S133 PolarHBondContact O-N 3.13Å; D129-S133 PolarHBondContact O-OG 2.94Å
130N95.1Very high94.6Very high2 Ų230.2 Ų30.21%0.01116%0.16CC..Hα-helixtrans-75.2-40.4176.4-64.3-22.1000110.9N124 V127 L128 Q132 S133 A134N124-N130 PolarHBondContact O-ND2 2.99Å; N124-N130 PolarHBondContact OD1-ND2 3Å; V127-N130 HydrophobicContact CB-CB 4.46Å; V127-N130 WeakPolarHBondContact O-CB 3.36Å; V127-N130 PolarHBondContact O-N 3.21Å; L128-N130 PolarHBondContact O-N 3.31Å; N130-Q132 VanDerWaalsContact C-N 3.32Å; N130-S133 WeakPolarHBondContact O-CB 3.36Å; N130-S133 PolarHBondContact O-N 2.94Å; N130-A134 PolarHBondContact O-N 2.92Å
131I97Very high94.6Very high1 Ų130.8 Ų30.81%0.00516%0.163CC..Hα-helixtrans-62.2-43.2172.1-54.1169.1000109.9L63 Y87 H118 E125 V127 L128 S133 A134 V135 V144 N146L63-I131 HydrophobicContact CD1-CB 4.11Å; L63-I131 HydrophobicContact CD1-CG2 3.71Å; Y87-I131 HydrophobicContact CE1-CG1 4.18Å; H118-I131 WeakPolarHBondContact ND1-CD1 3.43Å; E125-I131 VanDerWaalsContact O-CD1 3.27Å; E125-I131 WeakPolarHBondContact O-CD1 3.49Å; E125-I131 WeakPolarHBondContact O-CG1 3.45Å; V127-I131 PolarHBondContact O-N 3.46Å; L128-I131 PolarHBondContact O-N 2.89Å; L128-I131 VanDerWaalsContact O-N 3.14Å; I131-S133 VanDerWaalsContact C-N 3.29Å; I131-S133 PolarHBondContact O-N 3.24Å; I131-A134 CarbonylContact O-C 3.55Å; I131-A134 WeakPolarHBondContact O-CA 3.37Å; I131-A134 WeakPolarHBondContact O-CB 3.43Å; I131-A134 PolarHBondContact O-N 3.35Å; I131-V135 HydrophobicContact CG2-CG2 4.41Å; I131-V135 WeakPolarHBondContact O-CG2 3.33Å; I131-V135 PolarHBondContact O-N 2.91Å; I131-V144 HydrophobicContact CG2-CG1 4.27Å; I131-N146 HydrophobicContact CD1-CB 3.8Å; I131-N146 WeakPolarHBondContact CD1-OD1 3.37Å
132Q96.4Very high94.9Very high32 Ų3229.8 Ų29.815%0.1516%0.158CC..Hα-helixtrans-58.7-42.4175.7-174.2179.4-92.800111.3L63 L128 N130 A134 V135 L136 Y213L63-Q132 HydrophobicContact CD1-CB 4.12Å; L63-Q132 HydrophobicContact CD2-CB 4.07Å; L63-Q132 HydrophobicContact CD2-CG 4.18Å; L128-Q132 WeakPolarHBondContact O-CB 3.37Å; L128-Q132 PolarHBondContact O-N 3.49Å; N130-Q132 VanDerWaalsContact C-N 3.32Å; Q132-A134 VanDerWaalsContact C-N 3.35Å; Q132-V135 PolarHBondContact O-N 2.99Å; Q132-L136 WeakPolarHBondContact O-CG 3.47Å; Q132-L136 PolarHBondContact O-N 2.95Å; Q132-L136 VanDerWaalsContact O-N 3.13Å; Q132-Y213 VanDerWaalsContact CD-CZ 3.44Å; Q132-Y213 HydrophobicContact CG-CD1 3.44Å; Q132-Y213 VanDerWaalsContact CG-CD1 3.44Å; Q132-Y213 HydrophobicContact CG-CE1 3.58Å; Q132-Y213 HydrophobicContact CG-CG 4.05Å; Q132-Y213 PolarHBondContact NE2-OH 3.36Å
133S95.9Very high95.3Very high17 Ų1729.8 Ų29.812%0.11916%0.158CC..Hα-helixtrans-62.8-40.1173.2-59.10000111.8D129 N130 I131 L136 R137D129-S133 PolarHBondContact O-N 3.13Å; D129-S133 PolarHBondContact O-OG 2.94Å; N130-S133 WeakPolarHBondContact O-CB 3.36Å; N130-S133 PolarHBondContact O-N 2.94Å; I131-S133 VanDerWaalsContact C-N 3.29Å; I131-S133 PolarHBondContact O-N 3.24Å; S133-L136 PolarHBondContact O-N 3.09Å; S133-R137 WeakPolarHBondContact O-CB 3.32Å; S133-R137 VanDerWaalsContact O-CG 3.28Å; S133-R137 WeakPolarHBondContact O-CG 3.47Å; S133-R137 PolarHBondContact O-N 2.87Å; S133-R137 PolarHBondContact O-NE 3.44Å
134A95.7Very high95.6Very high2 Ų226.4 Ų26.42%0.01714%0.137CC..Hα-helixtrans-64.5-44.4174.200000113Y87 N130 I131 Q132 L136 R137 Y138Y87-A134 HydrophobicContact CD1-CB 3.56Å; Y87-A134 HydrophobicContact CD2-CB 3.79Å; Y87-A134 HydrophobicContact CE1-CB 4.17Å; Y87-A134 HydrophobicContact CE2-CB 4.37Å; Y87-A134 HydrophobicContact CG-CB 3.35Å; N130-A134 PolarHBondContact O-N 2.92Å; I131-A134 CarbonylContact O-C 3.55Å; I131-A134 WeakPolarHBondContact O-CA 3.37Å; I131-A134 WeakPolarHBondContact O-CB 3.43Å; I131-A134 PolarHBondContact O-N 3.35Å; Q132-A134 VanDerWaalsContact C-N 3.35Å; A134-L136 PolarHBondContact O-N 2.9Å; A134-R137 PolarHBondContact O-N 3.42Å; A134-R137 VanDerWaalsContact O-N 3.12Å; A134-Y138 HydrophobicContact CB-CD2 4.2Å; A134-Y138 HydrophobicContact CB-CE2 4.26Å; A134-Y138 WeakPolarHBondContact O-CD2 3.13Å; A134-Y138 PolarHBondContact O-N 3.25Å
135V96.4Very high95.8Very high6 Ų626 Ų264%0.03613%0.134CC..Hα-helixtrans-54.6-42.6175.3163.50000110.9L63 N64 I131 Q132 D139 I140 V144L63-V135 HydrophobicContact CD1-CG2 3.99Å; N64-V135 WeakPolarHBondContact ND2-CG1 3.29Å; I131-V135 HydrophobicContact CG2-CG2 4.41Å; I131-V135 WeakPolarHBondContact O-CG2 3.33Å; I131-V135 PolarHBondContact O-N 2.91Å; Q132-V135 PolarHBondContact O-N 2.99Å; V135-D139 PolarHBondContact O-N 3.37Å; V135-I140 HydrophobicContact CB-CB 4.44Å; V135-I140 HydrophobicContact CG1-CB 4.17Å; V135-I140 HydrophobicContact CG2-CB 4.39Å; V135-I140 HydrophobicContact CG2-CD1 4.43Å; V135-I140 PolarHBondContact O-N 2.8Å; V135-V144 HydrophobicContact CG2-CG2 4.1Å
136L94.9Very high96Very high36 Ų3626.1 Ų26.119%0.18814%0.135CC..Hα-helixtrans-68.9-46.2175.1-65.1169.1000112.7Q132 S133 A134 Y138 D139 Y213 R214 L217 F224Q132-L136 WeakPolarHBondContact O-CG 3.47Å; Q132-L136 PolarHBondContact O-N 2.95Å; Q132-L136 VanDerWaalsContact O-N 3.13Å; S133-L136 PolarHBondContact O-N 3.09Å; A134-L136 PolarHBondContact O-N 2.9Å; L136-Y138 VanDerWaalsContact C-N 3.3Å; L136-Y138 PolarHBondContact O-N 2.82Å; L136-D139 PolarHBondContact O-N 2.8Å; L136-Y213 HydrophobicContact CD1-CD1 3.84Å; L136-Y213 HydrophobicContact CD1-CE1 3.9Å; L136-Y213 HydrophobicContact CD2-CD1 4Å; L136-Y213 HydrophobicContact CG-CD1 4.13Å; L136-R214 HydrophobicContact CD2-CB 3.51Å; L136-L217 HydrophobicContact CD1-CD1 3.45Å; L136-L217 VanDerWaalsContact CD1-CD1 3.45Å; L136-L217 HydrophobicContact CD2-CD1 3.69Å; L136-L217 HydrophobicContact CG-CD1 4.21Å; L136-F224 HydrophobicContact CB-CE2 3.72Å; L136-F224 HydrophobicContact CB-CZ 3.65Å; L136-F224 HydrophobicContact CD1-CZ 3.94Å; L136-F224 HydrophobicContact CG-CZ 4.49Å
137R93.6Very high96.1Very high40 Ų4022.8 Ų22.815%0.15112%0.121CC..Hα-helixtrans-58.4-41.4-179.4-80.3-178.5-63.7179.2-3.5112.6S133 A134 F224 E533S133-R137 WeakPolarHBondContact O-CB 3.32Å; S133-R137 VanDerWaalsContact O-CG 3.28Å; S133-R137 WeakPolarHBondContact O-CG 3.47Å; S133-R137 PolarHBondContact O-N 2.87Å; S133-R137 PolarHBondContact O-NE 3.44Å; A134-R137 PolarHBondContact O-N 3.42Å; A134-R137 VanDerWaalsContact O-N 3.12Å; R137-F224 HydrophobicContact CG-CB 3.78Å; R137-F224 HydrophobicContact CG-CD1 3.36Å; R137-F224 HydrophobicContact CG-CD2 3.72Å; R137-F224 HydrophobicContact CG-CE1 3.77Å; R137-F224 HydrophobicContact CG-CE2 4.1Å; R137-F224 HydrophobicContact CG-CG 3.33Å; R137-F224 HydrophobicContact CG-CZ 4.12Å; R137-E533 IonicContact CZ-OE2 2.67Å; R137-E533 VanDerWaalsContact CZ-OE2 3.22Å; R137-E533 IonicContact NH1-OE2 2.76Å; R137-E533 PolarHBondContact NH1-OE2 3.46Å; R137-E533 IonicContact NH2-OE2 3.34Å; R137-E533 PolarHBondContact NH2-OE2 2.84Å
138Y93.6Very high95.8Very high42 Ų4222 Ų2217%0.16511%0.114CC..THydrogen-bonded Turntrans-100.110.2-174.3-58.7-64000113.7M93 L96 A134 L136 I140M93-Y138 HydrophobicContact CG-CD1 4.38Å; M93-Y138 HydrophobicContact CG-CE1 3.89Å; M93-Y138 HydrophobicContact SD-CD1 4.43Å; M93-Y138 HydrophobicContact SD-CE1 3.46Å; M93-Y138 WeakPolarHBondContact SD-CE1 3.46Å; M93-Y138 VanDerWaalsContact SD-CZ 3.58Å; M93-Y138 PolarHBondContact SD-OH 3.45Å; L96-Y138 HydrophobicContact CD1-CG 4.15Å; A134-Y138 HydrophobicContact CB-CD2 4.2Å; A134-Y138 HydrophobicContact CB-CE2 4.26Å; A134-Y138 WeakPolarHBondContact O-CD2 3.13Å; A134-Y138 PolarHBondContact O-N 3.25Å; L136-Y138 VanDerWaalsContact C-N 3.3Å; L136-Y138 PolarHBondContact O-N 2.82Å; Y138-I140 PolarHBondContact O-N 2.79Å
139D93Very high95.7Very high44 Ų4425.7 Ų25.724%0.23513%0.13CC..THydrogen-bonded Turntrans58.629.7176.7-165.535.9000113.9H100 V135 L136 C141 R214 R266H100-D139 PolarHBondContact CE1-O 2.66Å; H100-D139 PolarHBondContact NE2-O 2.79Å; V135-D139 PolarHBondContact O-N 3.37Å; L136-D139 PolarHBondContact O-N 2.8Å; D139-C141 PolarHBondContact O-N 3.19Å; D139-C141 PolarHBondContact O-SG 2.69Å; D139-R214 IonicContact OD1-CZ 4Å; D139-R214 IonicContact OD1-NH1 3.69Å; D139-R214 PolarHBondContact OD1-NH1 3.28Å; D139-R266 IonicContact OD2-CZ 3.22Å; D139-R266 IonicContact OD2-NH1 2.98Å; D139-R266 PolarHBondContact OD2-NH1 3Å; D139-R266 IonicContact OD2-NH2 3.12Å; D139-R266 PolarHBondContact OD2-NH2 2.95Å; D139-R266 VanDerWaalsContact OD2-NH2 3.1Å
140I96.3Very high95.7Very high7 Ų721.4 Ų21.44%0.03611%0.109CC..  trans-67.5117.2-176.9-63.2175.2000109.7N64 F85 L96 V135 Y138 H142 V144N64-I140 PolarHBondContact ND2-O 2.8Å; F85-I140 HydrophobicContact CE2-CD1 3.88Å; F85-I140 HydrophobicContact CZ-CD1 4.07Å; L96-I140 HydrophobicContact CD1-CD1 4.31Å; L96-I140 HydrophobicContact CD1-CG1 4.22Å; L96-I140 HydrophobicContact CD2-CD1 4.17Å; L96-I140 HydrophobicContact CD2-CG1 4.15Å; V135-I140 HydrophobicContact CB-CB 4.44Å; V135-I140 HydrophobicContact CG1-CB 4.17Å; V135-I140 HydrophobicContact CG2-CB 4.39Å; V135-I140 HydrophobicContact CG2-CD1 4.43Å; V135-I140 PolarHBondContact O-N 2.8Å; Y138-I140 PolarHBondContact O-N 2.79Å; I140-H142 WeakPolarHBondContact CG2-NE2 3.45Å; I140-V144 HydrophobicContact CG2-CG2 3.79Å
141C95.3Very high95.6Very high28 Ų2823.3 Ų23.319%0.18912%0.121CC..  trans-104.6-11.7-175.3-67.20000114.7D139 L212D139-C141 PolarHBondContact O-N 3.19Å; D139-C141 PolarHBondContact O-SG 2.69Å; C141-L212 HydrophobicContact CB-CD2 4.36Å; C141-L212 VanDerWaalsContact O-CD2 3.24Å; C141-L212 WeakPolarHBondContact O-CD2 3.3Å
142H97.4Very high95.6Very high1 Ų123.6 Ų23.61%0.00512%0.122CC..SBendtrans-78.7161.3172.829.9-86.3000112.8N64 E103 I114 I140N64-H142 WeakPolarHBondContact CB-O 3.3Å; N64-H142 PolarHBondContact ND2-O 3.02Å; E103-H142 WeakPolarHBondContact OE1-CA 3.42Å; E103-H142 WeakPolarHBondContact OE1-CB 3.35Å; E103-H142 IonicContact OE1-CE1 2.7Å; E103-H142 IonicContact OE1-CG 3.11Å; E103-H142 PolarHBondContact OE1-N 3.14Å; E103-H142 IonicContact OE1-ND1 3.98Å; E103-H142 PolarHBondContact OE1-ND1 3.11Å; I114-H142 HydrophobicContact CB-CB 4.03Å; I114-H142 HydrophobicContact CG2-CB 4.31Å; I114-H142 WeakPolarHBondContact O-CB 3.2Å; I140-H142 WeakPolarHBondContact CG2-NE2 3.45Å
143P98.3Very high95.5Very high2 Ų223 Ų231%0.01312%0.119CC..  trans-44.7135.8158.1-29.636.1000113.3W62 T65 L69 V113 I114 V115 G116 I210W62-P143 HydrophobicContact CE3-CB 4.47Å; W62-P143 HydrophobicContact CZ3-CB 4.23Å; T65-P143 HydrophobicContact CG2-CB 3.54Å; T65-P143 HydrophobicContact CG2-CG 3.82Å; L69-P143 HydrophobicContact CD1-CB 3.76Å; L69-P143 HydrophobicContact CD1-CG 3.83Å; V113-P143 HydrophobicContact CG1-CG 4.47Å; I114-P143 WeakPolarHBondContact O-CD 3.43Å; V115-P143 WeakPolarHBondContact CA-O 3.44Å; V115-P143 HydrophobicContact CG2-CB 4.39Å; G116-P143 PolarHBondContact N-O 3.5Å; P143-I210 HydrophobicContact CG-CD1 4.45Å; P143-I210 HydrophobicContact CG-CG1 4.19Å
144V98.6Very high95.4Very high0 Ų028.3 Ų28.30%014%0.141CC..EExtended strand (participates in β ladder)trans-129132.7172.3176.80000108.9W62 L63 F85 G116 H118 I131 V135 I140W62-V144 CarbonylContact C-O 3.53Å; W62-V144 WeakPolarHBondContact CA-O 3.3Å; L63-V144 HydrophobicContact CB-CB 4.27Å; L63-V144 PolarHBondContact N-O 2.76Å; L63-V144 PolarHBondContact O-N 3.22Å; L63-V144 VanDerWaalsContact O-N 3.08Å; F85-V144 HydrophobicContact CE1-CG1 4.11Å; F85-V144 HydrophobicContact CZ-CG1 4.14Å; F85-V144 HydrophobicContact CZ-CG2 4.46Å; G116-V144 CarbonylContact O-C 3.53Å; G116-V144 VanDerWaalsContact O-CA 3.28Å; G116-V144 WeakPolarHBondContact O-CA 3.33Å; H118-V144 HydrophobicContact CB-CG1 4.04Å; I131-V144 HydrophobicContact CG2-CG1 4.27Å; V135-V144 HydrophobicContact CG2-CG2 4.1Å; I140-V144 HydrophobicContact CG2-CG2 3.79Å
145V98.4Very high95.3Very high0 Ų032.7 Ų32.70%016%0.162CC..EExtended strand (participates in β ladder)trans-108135.1171.6610000109.4F56 L60 W62 V115 G116 V117 H118 D147F56-V145 HydrophobicContact CD1-CG1 4.22Å; F56-V145 HydrophobicContact CE1-CG1 4.12Å; L60-V145 HydrophobicContact CB-CG2 3.7Å; L60-V145 HydrophobicContact CD1-CG2 3.7Å; L60-V145 HydrophobicContact CG-CG2 4.36Å; W62-V145 HydrophobicContact CD2-CB 3.79Å; W62-V145 HydrophobicContact CD2-CG2 4Å; W62-V145 HydrophobicContact CE3-CB 3.85Å; W62-V145 HydrophobicContact CG-CG2 4.42Å; W62-V145 HydrophobicContact CH2-CB 3.75Å; W62-V145 HydrophobicContact CH2-CG1 4.14Å; W62-V145 HydrophobicContact CH2-CG2 4.31Å; W62-V145 HydrophobicContact CZ2-CB 3.69Å; W62-V145 HydrophobicContact CZ2-CG1 4.33Å; W62-V145 HydrophobicContact CZ2-CG2 3.72Å; W62-V145 HydrophobicContact CZ3-CB 3.84Å; W62-V145 HydrophobicContact CZ3-CG1 4.43Å; V115-V145 HydrophobicContact CG1-CG1 4.35Å; G116-V145 PolarHBondContact O-N 3.47Å; V117-V145 HydrophobicContact CB-CG1 4.29Å; V117-V145 HydrophobicContact CG1-CG1 4.14Å; V117-V145 HydrophobicContact CG2-CG1 4.22Å; H118-V145 WeakPolarHBondContact CB-O 3.35Å; H118-V145 PolarHBondContact N-O 3.4Å; V145-D147 PolarHBondContact O-N 3.2Å
146N98.4Very high95.2Very high4 Ų432.4 Ų32.42%0.02116%0.16CC..EExtended strand (participates in β ladder)trans-8393.5170.3-174.718.9000108.9E61 K126 L128 I131 D148E61-N146 HydrophobicContact CB-CB 4.34Å; E61-N146 PolarHBondContact O-N 2.84Å; E61-N146 PolarHBondContact OE2-ND2 3.4Å; K126-N146 PolarHBondContact O-ND2 3.08Å; L128-N146 HydrophobicContact CD1-CB 4.21Å; I131-N146 HydrophobicContact CD1-CB 3.8Å; I131-N146 WeakPolarHBondContact CD1-OD1 3.37Å; N146-D148 VanDerWaalsContact C-N 3.29Å; N146-D148 PolarHBondContact O-N 3.01Å
147D96.8Very high95.2Very high2 Ų235.9 Ų35.91%0.01118%0.175CC..  trans-90.769.7170.1-173.818.8000108.4L60 V117 H118 V145 E149 A150 T151 L152L60-D147 HydrophobicContact CD1-CB 4.48Å; V117-D147 HydrophobicContact CG1-CB 4.04Å; H118-D147 CarbonylContact O-C 3.59Å; H118-D147 PolarHBondContact O-N 3.12Å; V145-D147 PolarHBondContact O-N 3.2Å; D147-E149 VanDerWaalsContact C-N 3.27Å; D147-E149 PolarHBondContact O-N 2.9Å; D147-A150 WeakPolarHBondContact O-CA 3.49Å; D147-A150 PolarHBondContact O-N 3.04Å; D147-A150 PolarHBondContact OD1-N 3.38Å; D147-T151 VanDerWaalsContact CG-N 3.29Å; D147-T151 PolarHBondContact OD1-N 3.39Å; D147-T151 PolarHBondContact OD2-N 2.8Å; D147-L152 PolarHBondContact OD2-N 3.21Å
148D91Very high95.2Very high54 Ų5434.5 Ų34.529%0.28917%0.171SC..THydrogen-bonded Turntrans-61.9-31.2-169.966.3-27.3000113.8K126 N146K126-D148 HydrophobicContact CB-CB 4.06Å; K126-D148 HydrophobicContact CD-CB 4.37Å; K126-D148 WeakPolarHBondContact CE-O 3.31Å; K126-D148 HydrophobicContact CG-CB 4.18Å; K126-D148 PolarHBondContact NZ-O 3.05Å; N146-D148 VanDerWaalsContact C-N 3.29Å; N146-D148 PolarHBondContact O-N 3.01Å
149E93.4Very high95.1Very high116 Ų11637.7 Ų37.754%0.54220%0.2SC..THydrogen-bonded Turntrans-92.86.5173.2-64.3-57.7125.500113.5K126 D147 T151K126-E149 IonicContact NZ-OE1 3.31Å; K126-E149 PolarHBondContact NZ-OE1 2.92Å; K126-E149 IonicContact NZ-OE2 2.9Å; D147-E149 VanDerWaalsContact C-N 3.27Å; D147-E149 PolarHBondContact O-N 2.9Å; E149-T151 PolarHBondContact O-N 2.88Å
150A93.6Very high95.1Very high13 Ų1337.7 Ų37.711%0.10720%0.203CC..  trans52.439.3177.400000112.5D147 W153 H154D147-A150 WeakPolarHBondContact O-CA 3.49Å; D147-A150 PolarHBondContact O-N 3.04Å; D147-A150 PolarHBondContact OD1-N 3.38Å; A150-W153 HydrophobicContact CB-CB 3.96Å; A150-W153 HydrophobicContact CB-CG 4.28Å; A150-W153 WeakPolarHBondContact O-CB 3.37Å; A150-W153 PolarHBondContact O-N 2.85Å; A150-H154 WeakPolarHBondContact O-CB 3.37Å; A150-H154 PolarHBondContact O-CD2 3.13Å; A150-H154 VanDerWaalsContact O-CG 3.29Å; A150-H154 PolarHBondContact O-N 3.24Å
151T94.6Very high95Very high42 Ų4239.9 Ų39.926%0.25821%0.21SC..Hα-helixtrans-65.1-49.1-173.7-57.10000110.8Q57 D147 E149 W153 H154 E155Q57-T151 PolarHBondContact OE1-OG1 3.18Å; D147-T151 VanDerWaalsContact CG-N 3.29Å; D147-T151 PolarHBondContact OD1-N 3.39Å; D147-T151 PolarHBondContact OD2-N 2.8Å; E149-T151 PolarHBondContact O-N 2.88Å; T151-W153 VanDerWaalsContact C-N 3.32Å; T151-W153 PolarHBondContact O-N 2.66Å; T151-H154 PolarHBondContact O-N 3.36Å; T151-E155 WeakPolarHBondContact O-CG 3.23Å; T151-E155 PolarHBondContact O-N 3Å
152L95Very high95.1Very high7 Ų738.5 Ų38.54%0.03720%0.201CC..Hα-helixtrans-70.3-34.4-178.8-171.563.2000111P54 F56 L82 F84 V117 D147 E155 L156P54-L152 HydrophobicContact CG-CD1 3.96Å; F56-L152 HydrophobicContact CD1-CD2 3.89Å; F56-L152 HydrophobicContact CE1-CD2 3.76Å; L82-L152 HydrophobicContact CD1-CD2 4.13Å; F84-L152 HydrophobicContact CE1-CB 4.27Å; F84-L152 HydrophobicContact CE1-CD2 4.31Å; F84-L152 HydrophobicContact CE1-CG 4.11Å; F84-L152 HydrophobicContact CZ-CD2 4.04Å; F84-L152 HydrophobicContact CZ-CG 3.96Å; V117-L152 HydrophobicContact CG1-CD2 4.35Å; V117-L152 HydrophobicContact CG2-CD2 4.45Å; D147-L152 PolarHBondContact OD2-N 3.21Å; L152-E155 PolarHBondContact O-N 3.29Å; L152-L156 HydrophobicContact CD1-CD1 4.44Å; L152-L156 HydrophobicContact CD1-CG 4.36Å; L152-L156 HydrophobicContact CG-CD1 4.39Å; L152-L156 WeakPolarHBondContact O-CB 3.48Å; L152-L156 WeakPolarHBondContact O-CG 3.3Å; L152-L156 PolarHBondContact O-N 2.83Å
153W95Very high95.2Very high19 Ų1938.6 Ų38.67%0.07220%0.202CC..Hα-helixtrans-56-49170.7171.2-70.8000111.2F84 A150 T151 E157 V158 C160 W161F84-W153 HydrophobicContact CB-CE3 3.82Å; F84-W153 HydrophobicContact CB-CZ3 3.89Å; F84-W153 HydrophobicContact CD1-CB 4.13Å; F84-W153 AromaticContact CD1-CE3 3.96Å; F84-W153 HydrophobicContact CD1-CE3 3.96Å; F84-W153 HydrophobicContact CE1-CB 4.24Å; F84-W153 HydrophobicContact CG-CE3 4.23Å; A150-W153 HydrophobicContact CB-CB 3.96Å; A150-W153 HydrophobicContact CB-CG 4.28Å; A150-W153 WeakPolarHBondContact O-CB 3.37Å; A150-W153 PolarHBondContact O-N 2.85Å; T151-W153 VanDerWaalsContact C-N 3.32Å; T151-W153 PolarHBondContact O-N 2.66Å; W153-E157 PolarHBondContact O-N 2.82Å; W153-V158 HydrophobicContact CD2-CB 3.53Å; W153-V158 HydrophobicContact CD2-CG1 3.65Å; W153-V158 VanDerWaalsContact CE2-O 3.31Å; W153-V158 HydrophobicContact CE3-CB 3.83Å; W153-V158 HydrophobicContact CE3-CG1 3.46Å; W153-V158 VanDerWaalsContact CE3-CG1 3.46Å; W153-V158 HydrophobicContact CG-CB 3.87Å; W153-V158 HydrophobicContact CG-CG1 4.49Å; W153-V158 HydrophobicContact CH2-CB 4.41Å; W153-V158 HydrophobicContact CH2-CG1 3.54Å; W153-V158 HydrophobicContact CZ2-CB 4.15Å; W153-V158 HydrophobicContact CZ2-CG1 3.7Å; W153-V158 HydrophobicContact CZ3-CB 4.24Å; W153-V158 HydrophobicContact CZ3-CG1 3.39Å; W153-V158 PolarHBondContact NE1-O 2.63Å; W153-V158 PolarHBondContact O-N 3.4Å; W153-C160 WeakPolarHBondContact CH2-O 3.25Å; W153-W161 AromaticContact CH2-CD1 3.78Å; W153-W161 AromaticContact CH2-CD2 3.57Å; W153-W161 HydrophobicContact CH2-CD2 3.57Å; W153-W161 AromaticContact CH2-CE2 3.52Å; W153-W161 HydrophobicContact CH2-CE3 4.15Å; W153-W161 AromaticContact CH2-CG 3.76Å; W153-W161 HydrophobicContact CH2-CG 3.76Å; W153-W161 HydrophobicContact CH2-CZ2 4.07Å; W153-W161 AromaticContact CH2-NE1 3.66Å; W153-W161 HydrophobicContact CZ2-CD2 4.37Å; W153-W161 HydrophobicContact CZ2-CZ2 4.3Å; W153-W161 AromaticContact CZ3-CD1 3.46Å; W153-W161 VanDerWaalsContact CZ3-CD1 3.46Å; W153-W161 HydrophobicContact CZ3-CD2 4.03Å; W153-W161 AromaticContact CZ3-CE2 3.66Å; W153-W161 AromaticContact CZ3-CG 3.93Å; W153-W161 HydrophobicContact CZ3-CG 3.93Å; W153-W161 HydrophobicContact CZ3-CZ2 4.34Å; W153-W161 AromaticContact CZ3-NE1 3.31Å; W153-W161 VanDerWaalsContact CZ3-NE1 3.31Å
154H93.6Very high95.2Very high129 Ų12938.9 Ų38.960%0.59720%0.203SC*.Hα-helixtrans-69-41.4179.9-71.9-45.6000112.8A150 T151 L156 E157A150-H154 WeakPolarHBondContact O-CB 3.37Å; A150-H154 PolarHBondContact O-CD2 3.13Å; A150-H154 VanDerWaalsContact O-CG 3.29Å; A150-H154 PolarHBondContact O-N 3.24Å; T151-H154 PolarHBondContact O-N 3.36Å; H154-L156 VanDerWaalsContact C-N 3.27Å; H154-L156 PolarHBondContact O-N 3.2Å; H154-E157 PolarHBondContact O-N 3.03Å; H154-E157 VanDerWaalsContact O-N 3.14Å
155E93.3Very high95.2Very high94 Ų9438.9 Ų38.944%0.43920%0.203SC..Hα-helixtrans-62.5-34.6177.7-74.9-178153.100112.6P54 T151 L152P54-E155 HydrophobicContact CG-CB 4.22Å; P54-E155 WeakPolarHBondContact CG-OE2 3.41Å; T151-E155 WeakPolarHBondContact O-CG 3.23Å; T151-E155 PolarHBondContact O-N 3Å; L152-E155 PolarHBondContact O-N 3.29Å
156L94.4Very high95.2Very high0 Ų039.1 Ų39.10%021%0.205CC..THydrogen-bonded Turntrans-87.9-2.9177.2-65.2-171.3000114.1S9 L11 I53 F84 L152 H154 V158S9-L156 WeakPolarHBondContact O-CD2 3.49Å; L11-L156 WeakPolarHBondContact CB-O 3.35Å; L11-L156 HydrophobicContact CG-CB 4.31Å; L11-L156 WeakPolarHBondContact CG-O 3.43Å; L11-L156 PolarHBondContact N-O 2.87Å; L11-L156 VanDerWaalsContact N-O 3.11Å; I53-L156 HydrophobicContact CB-CD2 4Å; I53-L156 HydrophobicContact CD1-CD1 4.46Å; I53-L156 HydrophobicContact CG2-CD2 3.62Å; F84-L156 HydrophobicContact CE2-CD1 4.01Å; F84-L156 HydrophobicContact CZ-CD1 3.7Å; L152-L156 HydrophobicContact CD1-CD1 4.44Å; L152-L156 HydrophobicContact CD1-CG 4.36Å; L152-L156 HydrophobicContact CG-CD1 4.39Å; L152-L156 WeakPolarHBondContact O-CB 3.48Å; L152-L156 WeakPolarHBondContact O-CG 3.3Å; L152-L156 PolarHBondContact O-N 2.83Å; H154-L156 VanDerWaalsContact C-N 3.27Å; H154-L156 PolarHBondContact O-N 3.2Å; L156-V158 VanDerWaalsContact C-N 3.29Å; L156-V158 HydrophobicContact CB-CG2 4.02Å; L156-V158 PolarHBondContact O-N 2.98Å
157E94.7Very high95.2Very high109 Ų10939 Ų3951%0.50920%0.204SC..THydrogen-bonded Turntrans57.739.5-175.7-57.1174.9-132.300112.6S10 V12 W153 H154S10-E157 WeakPolarHBondContact CB-OE1 3.33Å; S10-E157 PolarHBondContact OG-OE1 3.01Å; V12-E157 WeakPolarHBondContact CG2-OE2 3.48Å; W153-E157 PolarHBondContact O-N 2.82Å; H154-E157 PolarHBondContact O-N 3.03Å; H154-E157 VanDerWaalsContact O-N 3.14Å
158V94.3Very high95.3Very high11 Ų1138.9 Ų38.97%0.06720%0.204CC..  trans-65.7144.5172.8-174.50000109.4L11 F84 W153 L156 T163L11-V158 HydrophobicContact CD1-CG2 3.95Å; F84-V158 HydrophobicContact CB-CG1 4.32Å; F84-V158 HydrophobicContact CD1-CG2 4.28Å; F84-V158 HydrophobicContact CD2-CG2 4.12Å; F84-V158 HydrophobicContact CE1-CG2 4.37Å; F84-V158 HydrophobicContact CE2-CG2 4.22Å; F84-V158 HydrophobicContact CG-CG1 4.45Å; F84-V158 HydrophobicContact CG-CG2 4.16Å; F84-V158 HydrophobicContact CZ-CG2 4.36Å; W153-V158 HydrophobicContact CD2-CB 3.53Å; W153-V158 HydrophobicContact CD2-CG1 3.65Å; W153-V158 VanDerWaalsContact CE2-O 3.31Å; W153-V158 HydrophobicContact CE3-CB 3.83Å; W153-V158 HydrophobicContact CE3-CG1 3.46Å; W153-V158 VanDerWaalsContact CE3-CG1 3.46Å; W153-V158 HydrophobicContact CG-CB 3.87Å; W153-V158 HydrophobicContact CG-CG1 4.49Å; W153-V158 HydrophobicContact CH2-CB 4.41Å; W153-V158 HydrophobicContact CH2-CG1 3.54Å; W153-V158 HydrophobicContact CZ2-CB 4.15Å; W153-V158 HydrophobicContact CZ2-CG1 3.7Å; W153-V158 HydrophobicContact CZ3-CB 4.24Å; W153-V158 HydrophobicContact CZ3-CG1 3.39Å; W153-V158 PolarHBondContact NE1-O 2.63Å; W153-V158 PolarHBondContact O-N 3.4Å; L156-V158 VanDerWaalsContact C-N 3.29Å; L156-V158 HydrophobicContact CB-CG2 4.02Å; L156-V158 PolarHBondContact O-N 2.98Å; V158-T163 HydrophobicContact CG1-CG2 4.09Å; V158-T163 WeakPolarHBondContact CG1-OG1 3.36Å
159S90.9Very high95.6Very high110 Ų11036.6 Ų36.677%0.76919%0.192SC*.  trans-140.54.1-173.554.50000114.8
160C93.3Very high95.6Very high44 Ų4436 Ų3630%0.29718%0.184SC..SBendtrans-150.3137.5-175.8179.80000111.1W153 P162 T163 V178W153-C160 WeakPolarHBondContact CH2-O 3.25Å; C160-P162 CarbonylContact O-C 3.51Å; C160-P162 VanDerWaalsContact O-C 3.27Å; C160-T163 PolarHBondContact O-N 2.68Å; C160-T163 PolarHBondContact O-OG1 3.06Å; C160-V178 HydrophobicContact CB-CG1 3.56Å
161W95.4Very high95.7Very high52 Ų5235.5 Ų35.520%0.19718%0.181CC..SBendtrans-98.3131171-74.9-75.1000110.3T86 S119 K121 W153 F460T86-W161 HydrophobicContact CG2-CD2 4.25Å; T86-W161 HydrophobicContact CG2-CG 4.1Å; S119-W161 WeakPolarHBondContact O-CZ2 3.45Å; S119-W161 PolarHBondContact O-NE1 3.48Å; K121-W161 HydrophobicContact CB-CH2 4.08Å; K121-W161 HydrophobicContact CB-CZ2 4.28Å; K121-W161 HydrophobicContact CB-CZ3 4.42Å; K121-W161 HydrophobicContact CG-CH2 4.44Å; K121-W161 HydrophobicContact CG-CZ3 4.48Å; W153-W161 AromaticContact CH2-CD1 3.78Å; W153-W161 AromaticContact CH2-CD2 3.57Å; W153-W161 HydrophobicContact CH2-CD2 3.57Å; W153-W161 AromaticContact CH2-CE2 3.52Å; W153-W161 HydrophobicContact CH2-CE3 4.15Å; W153-W161 AromaticContact CH2-CG 3.76Å; W153-W161 HydrophobicContact CH2-CG 3.76Å; W153-W161 HydrophobicContact CH2-CZ2 4.07Å; W153-W161 AromaticContact CH2-NE1 3.66Å; W153-W161 HydrophobicContact CZ2-CD2 4.37Å; W153-W161 HydrophobicContact CZ2-CZ2 4.3Å; W153-W161 AromaticContact CZ3-CD1 3.46Å; W153-W161 VanDerWaalsContact CZ3-CD1 3.46Å; W153-W161 HydrophobicContact CZ3-CD2 4.03Å; W153-W161 AromaticContact CZ3-CE2 3.66Å; W153-W161 AromaticContact CZ3-CG 3.93Å; W153-W161 HydrophobicContact CZ3-CG 3.93Å; W153-W161 HydrophobicContact CZ3-CZ2 4.34Å; W153-W161 AromaticContact CZ3-NE1 3.31Å; W153-W161 VanDerWaalsContact CZ3-NE1 3.31Å; W161-F460 HydrophobicContact CZ3-CE1 4.32Å; W161-F460 HydrophobicContact CZ3-CZ 4.28Å
162P97.8Very high95.7Very high0 Ų033.9 Ų33.90%017%0.171CC..SBendcis-75.6161.3-1531.9-34.1000112F84 I95 C160 G179F84-P162 VanDerWaalsContact O-CA 3.32Å; F84-P162 WeakPolarHBondContact O-CA 3.48Å; I95-P162 HydrophobicContact CD1-CB 3.48Å; I95-P162 VanDerWaalsContact CD1-CB 3.48Å; I95-P162 HydrophobicContact CD1-CG 3.61Å; I95-P162 HydrophobicContact CG1-CB 4.22Å; I95-P162 HydrophobicContact CG1-CG 3.96Å; I95-P162 HydrophobicContact CG2-CG 3.96Å; C160-P162 CarbonylContact O-C 3.51Å; C160-P162 VanDerWaalsContact O-C 3.27Å; P162-G179 WeakPolarHBondContact O-CA 3.36Å; P162-G179 PolarHBondContact O-N 3.44Å
163T98.4Very high95.8Very high2 Ų233.6 Ų33.61%0.01217%0.169CC..EExtended strand (participates in β ladder)trans-130.8123.5162.9-67.90000109.3L11 F84 V158 C160 V165 V178L11-T163 HydrophobicContact CD1-CG2 4.2Å; F84-T163 WeakPolarHBondContact CB-O 3.14Å; F84-T163 WeakPolarHBondContact CD2-O 3.4Å; F84-T163 PolarHBondContact N-O 3.05Å; F84-T163 PolarHBondContact O-N 3.17Å; F84-T163 VanDerWaalsContact O-N 3.15Å; V158-T163 HydrophobicContact CG1-CG2 4.09Å; V158-T163 WeakPolarHBondContact CG1-OG1 3.36Å; C160-T163 PolarHBondContact O-N 2.68Å; C160-T163 PolarHBondContact O-OG1 3.06Å; T163-V165 HydrophobicContact CG2-CG2 4.1Å; T163-V178 HydrophobicContact CG2-CG2 4.41Å
164L98.6Very high95.9Very high9 Ų932.7 Ų32.75%0.04717%0.166CC..EExtended strand (participates in β ladder)trans-96.2131.2176-59.4-178.6000110.2L81 L82 D83 I95 L99 S176 L177 L186L81-L164 HydrophobicContact CD1-CB 4.09Å; L82-L164 CarbonylContact O-C 3.58Å; L82-L164 WeakPolarHBondContact O-CA 3.49Å; D83-L164 HydrophobicContact CB-CD2 3.71Å; D83-L164 WeakPolarHBondContact OD1-CD2 3.49Å; I95-L164 HydrophobicContact CD1-CD2 3.83Å; I95-L164 HydrophobicContact CD1-CG 4.34Å; L99-L164 HydrophobicContact CD2-CD1 4.35Å; L99-L164 HydrophobicContact CD2-CD2 4.12Å; L164-S176 CarbonylContact O-C 3.53Å; L164-S176 VanDerWaalsContact O-CA 3.25Å; L164-S176 WeakPolarHBondContact O-CA 3.48Å; L164-L177 HydrophobicContact CB-CB 4.22Å; L164-L177 PolarHBondContact N-O 2.76Å; L164-L177 PolarHBondContact O-N 2.92Å; L164-L186 HydrophobicContact CD1-CD1 3.98Å; L164-L186 HydrophobicContact CD1-CD2 3.86Å; L164-L186 HydrophobicContact CD1-CG 4.42Å
165V98.5Very high96.1Very high0 Ų026.7 Ų26.70%014%0.138CC..EExtended strand (participates in β ladder)trans-125.4116.4177.7-1780000109.7L11 L82 F84 T163 L167 L173 F175L11-V165 HydrophobicContact CD1-CG2 4.16Å; L11-V165 HydrophobicContact CD2-CG1 4.18Å; L11-V165 HydrophobicContact CD2-CG2 3.98Å; L82-V165 HydrophobicContact CB-CB 4.25Å; L82-V165 PolarHBondContact N-O 3.07Å; L82-V165 PolarHBondContact O-N 2.94Å; F84-V165 HydrophobicContact CD2-CG2 4.06Å; F84-V165 HydrophobicContact CE2-CB 4.3Å; F84-V165 HydrophobicContact CE2-CG2 3.77Å; T163-V165 HydrophobicContact CG2-CG2 4.1Å; V165-L167 HydrophobicContact CG1-CD2 3.85Å; V165-L173 HydrophobicContact CG1-CD2 3.36Å; V165-F175 WeakPolarHBondContact CA-O 3.42Å
166L98.5Very high96.3Very high5 Ų522.9 Ų22.93%0.02612%0.122CC..EExtended strand (participates in β ladder)trans-93.9129.8177.8-162.476.2000110.5V79 V80 L81 L174 F175 F189 A193V79-L166 HydrophobicContact CG1-CD1 3.7Å; V79-L166 HydrophobicContact CG1-CD2 4.19Å; V79-L166 HydrophobicContact CG1-CG 3.93Å; V80-L166 CarbonylContact O-C 3.55Å; L81-L166 HydrophobicContact CB-CD1 3.97Å; L81-L166 HydrophobicContact CD1-CB 4.37Å; L81-L166 HydrophobicContact CD1-CD1 3.8Å; L81-L166 HydrophobicContact CG-CD1 4.5Å; L166-L174 HydrophobicContact CD2-CD1 4.46Å; L166-L174 WeakPolarHBondContact O-CA 3.37Å; L166-L174 WeakPolarHBondContact O-CB 3.5Å; L166-L174 PolarHBondContact O-N 3.17Å; L166-F175 HydrophobicContact CB-CB 4.18Å; L166-F175 HydrophobicContact CB-CD2 4.11Å; L166-F175 HydrophobicContact CD2-CD2 3.63Å; L166-F175 HydrophobicContact CD2-CE2 4.07Å; L166-F175 HydrophobicContact CG-CD2 4.43Å; L166-F175 PolarHBondContact N-O 2.79Å; L166-F175 PolarHBondContact O-N 3.13Å; L166-F189 HydrophobicContact CD2-CB 4.29Å; L166-A193 HydrophobicContact CD2-CB 3.82Å
167L98.4Very high96.4Very high0 Ų023.4 Ų23.40%013%0.125CC..EExtended strand (participates in β ladder)trans-116.9146.6-177-51.1177.2000111.5I53 L71 V79 V80 L82 V165 N172 L173I53-L167 HydrophobicContact CD1-CD1 3.51Å; I53-L167 HydrophobicContact CD1-CD2 3.86Å; I53-L167 HydrophobicContact CD1-CG 4.35Å; I53-L167 HydrophobicContact CG1-CD1 4.24Å; I53-L167 HydrophobicContact CG1-CD2 4.29Å; I53-L167 HydrophobicContact CG2-CD2 4.39Å; L71-L167 HydrophobicContact CD1-CD1 4.17Å; L71-L167 HydrophobicContact CD2-CD1 3.83Å; V79-L167 WeakPolarHBondContact CA-O 3.45Å; V79-L167 WeakPolarHBondContact CG1-O 3.37Å; V80-L167 HydrophobicContact CB-CB 4.21Å; V80-L167 HydrophobicContact CB-CD1 4.24Å; V80-L167 HydrophobicContact CG1-CD1 4.41Å; V80-L167 PolarHBondContact N-O 3.01Å; V80-L167 PolarHBondContact O-N 3.11Å; L82-L167 HydrophobicContact CD1-CD1 3.87Å; L82-L167 HydrophobicContact CD2-CD1 4.35Å; L82-L167 HydrophobicContact CG-CD1 3.91Å; L82-L167 HydrophobicContact CG-CG 4.46Å; V165-L167 HydrophobicContact CG1-CD2 3.85Å; L167-N172 CarbonylContact C-O 3.47Å; L167-N172 VanDerWaalsContact CA-O 3.3Å; L167-N172 WeakPolarHBondContact CA-O 3.36Å; L167-L173 HydrophobicContact CD2-CD2 3.72Å; L167-L173 HydrophobicContact CD2-CG 4.45Å
168G98Very high96.5Very high1 Ų121.9 Ų21.91%0.0112%0.122CC..  trans-79.4175.3169.500000113.3K78 R170 G171 N172K78-G168 CarbonylContact O-C 3.59Å; G168-R170 PolarHBondContact O-N 2.65Å; G168-G171 PolarHBondContact O-N 3.42Å; G168-N172 WeakPolarHBondContact CA-OD1 3.34Å; G168-N172 PolarHBondContact N-O 3.22Å
169P97.1Very high96.4Very high6 Ų622 Ų224%0.03913%0.127CC..THydrogen-bonded Turntrans-61-10.2-174.524.5-33.7000115.4G77 K78 Y197 Q202G77-P169 PolarHBondContact N-O 3.27Å; K78-P169 VanDerWaalsContact O-CA 3.22Å; K78-P169 WeakPolarHBondContact O-CA 3.39Å; P169-Y197 VanDerWaalsContact CD-CE2 3.49Å; P169-Y197 VanDerWaalsContact CD-CZ 3.48Å; P169-Y197 HydrophobicContact CG-CD1 3.46Å; P169-Y197 VanDerWaalsContact CG-CD1 3.46Å; P169-Y197 HydrophobicContact CG-CD2 4.27Å; P169-Y197 HydrophobicContact CG-CE1 3.71Å; P169-Y197 HydrophobicContact CG-CE2 4.48Å; P169-Y197 HydrophobicContact CG-CG 3.77Å; P169-Q202 HydrophobicContact CB-CB 4.49Å; P169-Q202 HydrophobicContact CG-CB 3.94Å
170R95.1Very high96.5Very high102 Ų10219.7 Ų19.739%0.38510%0.103SC..THydrogen-bonded Turntrans-111.69.2-178.7-51.4-175.3-56.8-79.8-1.4112.6D46 K52 G168 N172D46-R170 PolarHBondContact O-NH2 3.25Å; D46-R170 IonicContact OD1-CZ 3.72Å; D46-R170 VanDerWaalsContact OD1-CZ 3.29Å; D46-R170 IonicContact OD1-NH1 3.88Å; D46-R170 PolarHBondContact OD1-NH1 2.98Å; D46-R170 IonicContact OD1-NH2 3.29Å; D46-R170 PolarHBondContact OD1-NH2 3.32Å; D46-R170 IonicContact OD2-NH1 2.94Å; D46-R170 IonicContact OD2-NH2 2.69Å; K52-R170 WeakPolarHBondContact CE-O 3.33Å; G168-R170 PolarHBondContact O-N 2.65Å; R170-N172 PolarHBondContact N-OD1 3.12Å
171G95Very high96.5Very high4 Ų420.6 Ų20.64%0.04112%0.121CC..SBendtrans73.528.6-173.600000113.2I53 G168I53-G171 PolarHBondContact N-O 2.63Å; I53-G171 VanDerWaalsContact N-O 3.12Å; G168-G171 PolarHBondContact O-N 3.42Å
172N94.9Very high96.4Very high8 Ų820.9 Ų20.94%0.04312%0.124CC..BIsolated β-bridgetrans-93132.5177.656.6-72.2000110.8L51 L167 G168 R170 L174 Y197L51-N172 CarbonylContact O-C 3.57Å; L51-N172 WeakPolarHBondContact O-CA 3.48Å; L167-N172 CarbonylContact C-O 3.47Å; L167-N172 VanDerWaalsContact CA-O 3.3Å; L167-N172 WeakPolarHBondContact CA-O 3.36Å; G168-N172 WeakPolarHBondContact CA-OD1 3.34Å; G168-N172 PolarHBondContact N-O 3.22Å; R170-N172 PolarHBondContact N-OD1 3.12Å; N172-L174 WeakPolarHBondContact ND2-CD2 3.23Å; N172-L174 PolarHBondContact O-N 3.26Å; N172-Y197 PolarHBondContact ND2-OH 2.79Å
173L96.1Very high96.3Very high0 Ų022.5 Ų22.50%014%0.135CC..EExtended strand (participates in β ladder)trans-60.5128.4177.3-69.5169.2000110.9L11 L51 I53 V165 L167L11-L173 HydrophobicContact CD2-CD1 4.47Å; L11-L173 HydrophobicContact CD2-CD2 4Å; L51-L173 HydrophobicContact CB-CB 4.35Å; L51-L173 PolarHBondContact O-N 3.22Å; I53-L173 HydrophobicContact CG2-CD1 3.79Å; I53-L173 HydrophobicContact CG2-CD2 3.44Å; I53-L173 VanDerWaalsContact CG2-CD2 3.44Å; I53-L173 HydrophobicContact CG2-CG 3.36Å; V165-L173 HydrophobicContact CG1-CD2 3.36Å; L167-L173 HydrophobicContact CD2-CD2 3.72Å; L167-L173 HydrophobicContact CD2-CG 4.45Å
174L97.3Very high96.1Very high0 Ų030.1 Ų30.10%017%0.171CC..EExtended strand (participates in β ladder)trans-112.9-50.8175-54.6178.2000111.7Y41 L42 I45 L166 N172 A193 Y197Y41-L174 VanDerWaalsContact CE1-O 3.3Å; Y41-L174 WeakPolarHBondContact CE1-O 3.27Å; Y41-L174 PolarHBondContact OH-O 2.93Å; L42-L174 HydrophobicContact CD2-CB 4.41Å; L42-L174 HydrophobicContact CD2-CD1 4.11Å; L42-L174 HydrophobicContact CD2-CD2 4.07Å; L42-L174 HydrophobicContact CD2-CG 4.44Å; I45-L174 HydrophobicContact CG2-CD2 3.91Å; L166-L174 HydrophobicContact CD2-CD1 4.46Å; L166-L174 WeakPolarHBondContact O-CA 3.37Å; L166-L174 WeakPolarHBondContact O-CB 3.5Å; L166-L174 PolarHBondContact O-N 3.17Å; N172-L174 WeakPolarHBondContact ND2-CD2 3.23Å; N172-L174 PolarHBondContact O-N 3.26Å; L174-A193 HydrophobicContact CD1-CB 3.88Å; L174-Y197 HydrophobicContact CD1-CE2 3.85Å; L174-Y197 HydrophobicContact CD2-CE2 4.26Å
175F98Very high96Very high3 Ų332.8 Ų32.81%0.01318%0.18CC..EExtended strand (participates in β ladder)trans-145.7153.6-175.3-53.5-82.1000110.8L21 V38 Y41 L42 V165 L166 F189L21-F175 HydrophobicContact CD2-CD1 4.45Å; L21-F175 HydrophobicContact CD2-CE1 3.75Å; V38-F175 HydrophobicContact CG1-CZ 4.05Å; Y41-F175 HydrophobicContact CD1-CD1 4.37Å; Y41-F175 AromaticContact CD1-CE1 3.42Å; Y41-F175 HydrophobicContact CD1-CE1 3.42Å; Y41-F175 VanDerWaalsContact CD1-CE1 3.42Å; Y41-F175 AromaticContact CD1-CZ 3.72Å; Y41-F175 HydrophobicContact CD1-CZ 3.72Å; Y41-F175 AromaticContact CE1-CD1 3.78Å; Y41-F175 HydrophobicContact CE1-CD1 3.78Å; Y41-F175 AromaticContact CE1-CE1 3.24Å; Y41-F175 HydrophobicContact CE1-CE1 3.24Å; Y41-F175 AromaticContact CE1-CZ 3.77Å; Y41-F175 HydrophobicContact CE1-CZ 3.77Å; Y41-F175 HydrophobicContact CG-CE1 4.42Å; L42-F175 HydrophobicContact CD1-CZ 4.47Å; L42-F175 HydrophobicContact CD2-CE2 3.72Å; L42-F175 HydrophobicContact CD2-CZ 3.77Å; L42-F175 HydrophobicContact CG-CE2 4.34Å; L42-F175 HydrophobicContact CG-CZ 3.97Å; V165-F175 WeakPolarHBondContact CA-O 3.42Å; L166-F175 HydrophobicContact CB-CB 4.18Å; L166-F175 HydrophobicContact CB-CD2 4.11Å; L166-F175 HydrophobicContact CD2-CD2 3.63Å; L166-F175 HydrophobicContact CD2-CE2 4.07Å; L166-F175 HydrophobicContact CG-CD2 4.43Å; L166-F175 PolarHBondContact N-O 2.79Å; L166-F175 PolarHBondContact O-N 3.13Å; F175-F189 HydrophobicContact CB-CD2 3.77Å; F175-F189 HydrophobicContact CB-CE2 4.27Å; F175-F189 HydrophobicContact CB-CG 4.44Å; F175-F189 HydrophobicContact CD1-CB 4.43Å; F175-F189 HydrophobicContact CD1-CD1 4.17Å; F175-F189 AromaticContact CD1-CD2 3.68Å; F175-F189 HydrophobicContact CD1-CD2 3.68Å; F175-F189 HydrophobicContact CD1-CE1 4.35Å; F175-F189 AromaticContact CD1-CE2 3.86Å; F175-F189 HydrophobicContact CD1-CE2 3.86Å; F175-F189 AromaticContact CD1-CG 3.84Å; F175-F189 HydrophobicContact CD1-CG 3.84Å; F175-F189 HydrophobicContact CD1-CZ 4.2Å; F175-F189 HydrophobicContact CD2-CB 3.76Å; F175-F189 HydrophobicContact CD2-CD2 4.26Å; F175-F189 HydrophobicContact CD2-CG 4.08Å; F175-F189 AromaticContact CE1-CD1 3.99Å; F175-F189 HydrophobicContact CE1-CD1 3.99Å; F175-F189 HydrophobicContact CE1-CD2 4.33Å; F175-F189 HydrophobicContact CE1-CE1 4.24Å; F175-F189 HydrophobicContact CE1-CG 4.05Å; F175-F189 HydrophobicContact CE2-CB 3.9Å; F175-F189 HydrophobicContact CE2-CG 4.26Å; F175-F189 HydrophobicContact CG-CB 4.04Å; F175-F189 AromaticContact CG-CD2 3.64Å; F175-F189 HydrophobicContact CG-CD2 3.64Å; F175-F189 HydrophobicContact CG-CE2 4.21Å; F175-F189 AromaticContact CG-CG 3.86Å; F175-F189 HydrophobicContact CG-CG 3.86Å; F175-F189 HydrophobicContact CZ-CB 4.32Å; F175-F189 HydrophobicContact CZ-CD1 4.27Å; F175-F189 HydrophobicContact CZ-CG 4.25Å
176S97.3Very high96Very high15 Ų1533.1 Ų33.111%0.10518%0.182CC..EExtended strand (participates in β ladder)trans-129.6133.9165.559.40000110.8Q18 L164Q18-S176 PolarHBondContact NE2-O 3.15Å; Q18-S176 PolarHBondContact OE1-O 2.83Å; Q18-S176 PolarHBondContact OE1-OG 3.42Å; L164-S176 CarbonylContact O-C 3.53Å; L164-S176 VanDerWaalsContact O-CA 3.25Å; L164-S176 WeakPolarHBondContact O-CA 3.48Å
177L97.3Very high96Very high11 Ų1134.7 Ų34.76%0.05819%0.191CC..EExtended strand (participates in β ladder)trans-120.1123.3171.9-62167.2000108.2L164 H182 R185 L186 F189L164-L177 HydrophobicContact CB-CB 4.22Å; L164-L177 PolarHBondContact N-O 2.76Å; L164-L177 PolarHBondContact O-N 2.92Å; L177-H182 HydrophobicContact CB-CB 4.29Å; L177-H182 HydrophobicContact CD1-CB 4.01Å; L177-H182 HydrophobicContact CD2-CB 4.21Å; L177-H182 HydrophobicContact CG-CB 4.41Å; L177-R185 HydrophobicContact CD1-CB 4.49Å; L177-R185 HydrophobicContact CD2-CB 4.06Å; L177-L186 HydrophobicContact CD1-CB 3.85Å; L177-L186 HydrophobicContact CD1-CD1 4.26Å; L177-F189 HydrophobicContact CD1-CD2 4.35Å; L177-F189 HydrophobicContact CD2-CD2 4.24Å; L177-F189 HydrophobicContact CD2-CE2 3.78Å; L177-F189 HydrophobicContact CG-CD2 4.4Å; L177-F189 HydrophobicContact CG-CE2 4.39Å
178V96.2Very high96Very high76 Ų7635.6 Ų35.646%0.46120%0.196SC..EExtended strand (participates in β ladder)trans-106.7126.9-173.4-176.60000109.6C160 T163 H182C160-V178 HydrophobicContact CB-CG1 3.56Å; T163-V178 HydrophobicContact CG2-CG2 4.41Å; V178-H182 PolarHBondContact O-NE2 2.91Å
179G93.3Very high96Very high15 Ų1535.7 Ų35.716%0.15520%0.197CC..SBendtrans81.7-167.2-177.900000113.9P162 H182P162-G179 WeakPolarHBondContact O-CA 3.36Å; P162-G179 PolarHBondContact O-N 3.44Å; G179-H182 PolarHBondContact O-CD2 3.43Å
180E92.7Very high96.1Very high60 Ų6035.4 Ų35.428%0.2820%0.195SC..SBendtrans-92.3171.5-178.462.1172.7-172.600113.4H94 I95 H182 Q320H94-E180 VanDerWaalsContact CB-OE2 3.27Å; H94-E180 WeakPolarHBondContact CB-OE2 3.35Å; H94-E180 IonicContact CE1-OE2 2.72Å; H94-E180 IonicContact CG-OE2 3.19Å; H94-E180 IonicContact ND1-OE2 3.97Å; H94-E180 PolarHBondContact ND1-OE2 2.8Å; I95-E180 HydrophobicContact CG2-CB 3.83Å; E180-H182 PolarHBondContact O-CD2 2.9Å; E180-H182 PolarHBondContact O-NE2 3Å; E180-Q320 PolarHBondContact OE2-NE2 2.97Å
181G91.6Very high96.2Very high64 Ų6432.8 Ų32.866%0.6619%0.188SC*.  trans8318.617000000115.8
182H94.8Very high96.4Very high58 Ų5833.3 Ų33.327%0.26919%0.193SC..  trans-102.717.9-176.8-60.3-66.6000114.5L177 V178 G179 E180 E184 R185 L186L177-H182 HydrophobicContact CB-CB 4.29Å; L177-H182 HydrophobicContact CD1-CB 4.01Å; L177-H182 HydrophobicContact CD2-CB 4.21Å; L177-H182 HydrophobicContact CG-CB 4.41Å; V178-H182 PolarHBondContact O-NE2 2.91Å; G179-H182 PolarHBondContact O-CD2 3.43Å; E180-H182 PolarHBondContact O-CD2 2.9Å; E180-H182 PolarHBondContact O-NE2 3Å; H182-E184 VanDerWaalsContact C-N 3.31Å; H182-E184 PolarHBondContact O-N 3.41Å; H182-E184 VanDerWaalsContact O-N 3.14Å; H182-R185 PolarHBondContact O-N 3.41Å; H182-L186 WeakPolarHBondContact O-CB 3.41Å; H182-L186 PolarHBondContact O-N 2.84Å
183S94.3Very high96.5Very high33 Ų3332.9 Ų32.923%0.23119%0.191CC..Hα-helixtrans-43-48.6-176.4-170.90000114.7D98 T187D98-S183 VanDerWaalsContact CG-CB 3.45Å; D98-S183 WeakPolarHBondContact OD1-CB 3.19Å; D98-S183 PolarHBondContact OD1-OG 3.32Å; D98-S183 WeakPolarHBondContact OD2-CB 3.25Å; S183-T187 PolarHBondContact O-N 2.84Å; S183-T187 PolarHBondContact O-OG1 3.47Å
184E95.1Very high96.7Very high163 Ų16333 Ų3376%0.76219%0.192SC*.Hα-helixtrans-66.2-46.1179.6-65.7-172.6177.400112.4H182 T187 L188H182-E184 VanDerWaalsContact C-N 3.31Å; H182-E184 PolarHBondContact O-N 3.41Å; H182-E184 VanDerWaalsContact O-N 3.14Å; E184-T187 PolarHBondContact O-N 3.4Å; E184-L188 WeakPolarHBondContact O-CB 3.35Å; E184-L188 PolarHBondContact O-N 3.29Å
185R96.7Very high96.7Very high65 Ų6538 Ų3825%0.24521%0.211CC..Hα-helixtrans-66.9-40.4178.7-73.1-169177.1-171.14.1111.2D22 D26 L177 H182 T187 L188 F189D22-R185 VanDerWaalsContact CG-NH1 3.35Å; D22-R185 IonicContact OD1-CZ 3.71Å; D22-R185 IonicContact OD1-NH1 2.82Å; D22-R185 PolarHBondContact OD1-NH1 2.94Å; D22-R185 IonicContact OD2-NH1 3.82Å; D26-R185 IonicContact OD1-CZ 3.91Å; D26-R185 IonicContact OD1-NH2 2.65Å; D26-R185 PolarHBondContact OD1-NH2 2.69Å; D26-R185 IonicContact OD2-NH2 2.8Å; D26-R185 PolarHBondContact OD2-NH2 2.85Å; L177-R185 HydrophobicContact CD1-CB 4.49Å; L177-R185 HydrophobicContact CD2-CB 4.06Å; H182-R185 PolarHBondContact O-N 3.41Å; R185-T187 PolarHBondContact O-N 2.93Å; R185-L188 PolarHBondContact O-N 3.03Å; R185-F189 HydrophobicContact CB-CE2 4.31Å; R185-F189 HydrophobicContact CB-CZ 4.39Å; R185-F189 WeakPolarHBondContact O-CB 3.03Å; R185-F189 WeakPolarHBondContact O-CG 3.36Å; R185-F189 PolarHBondContact O-N 3.4Å
186L98.1Very high96.7Very high6 Ų638.5 Ų38.53%0.03121%0.213CC..Hα-helixtrans-56.6-50.7175.5175.260.3000111L81 D98 L99 L102 L164 L177 H182 F189 A190L81-L186 HydrophobicContact CD1-CD1 3.84Å; L81-L186 HydrophobicContact CD2-CD1 3.82Å; D98-L186 HydrophobicContact CB-CD2 4.45Å; L99-L186 HydrophobicContact CD2-CD2 4.1Å; L102-L186 HydrophobicContact CD2-CD1 4.1Å; L102-L186 HydrophobicContact CD2-CD2 4.21Å; L102-L186 HydrophobicContact CD2-CG 4.05Å; L164-L186 HydrophobicContact CD1-CD1 3.98Å; L164-L186 HydrophobicContact CD1-CD2 3.86Å; L164-L186 HydrophobicContact CD1-CG 4.42Å; L177-L186 HydrophobicContact CD1-CB 3.85Å; L177-L186 HydrophobicContact CD1-CD1 4.26Å; H182-L186 WeakPolarHBondContact O-CB 3.41Å; H182-L186 PolarHBondContact O-N 2.84Å; L186-F189 PolarHBondContact O-N 3.05Å; L186-A190 WeakPolarHBondContact O-CB 3.39Å; L186-A190 PolarHBondContact O-N 2.95Å
187T97.9Very high96.8Very high38 Ų3837.8 Ų37.823%0.23321%0.208CC..Hα-helixtrans-62.8-46.3178.8-57.90000111.3S183 E184 R185 F189 A190 D191S183-T187 PolarHBondContact O-N 2.84Å; S183-T187 PolarHBondContact O-OG1 3.47Å; E184-T187 PolarHBondContact O-N 3.4Å; R185-T187 PolarHBondContact O-N 2.93Å; T187-F189 VanDerWaalsContact C-N 3.34Å; T187-F189 PolarHBondContact O-N 2.79Å; T187-A190 PolarHBondContact O-N 3.11Å; T187-D191 VanDerWaalsContact O-CB 3.29Å; T187-D191 WeakPolarHBondContact O-CB 3.28Å; T187-D191 VanDerWaalsContact O-CG 3.31Å; T187-D191 PolarHBondContact O-N 3.11Å
188L98.4Very high96.8Very high20 Ų2043.3 Ų43.311%0.10523%0.228CC..Hα-helixtrans-58.5-44.7178.7177.866.8000112L25 K34 E35 V38 E184 R185 G192L25-L188 HydrophobicContact CD1-CD2 4.37Å; L25-L188 HydrophobicContact CD2-CD2 4.06Å; K34-L188 HydrophobicContact CB-CD1 4.43Å; K34-L188 HydrophobicContact CB-CD2 4.12Å; E35-L188 HydrophobicContact CG-CD1 4Å; V38-L188 HydrophobicContact CG2-CD1 4.49Å; V38-L188 HydrophobicContact CG2-CD2 3.96Å; V38-L188 HydrophobicContact CG2-CG 4Å; E184-L188 WeakPolarHBondContact O-CB 3.35Å; E184-L188 PolarHBondContact O-N 3.29Å; R185-L188 PolarHBondContact O-N 3.03Å; L188-G192 PolarHBondContact O-N 3.33Å
189F98.6Very high96.9Very high3 Ų344.6 Ų44.61%0.01323%0.229CC..Hα-helixtrans-71-42.2-178.6-66-10.3000112.2L21 L25 V38 L166 F175 L177 R185 L186 T187 A193L21-F189 HydrophobicContact CD2-CE1 4.21Å; L21-F189 HydrophobicContact CD2-CZ 4.47Å; L25-F189 HydrophobicContact CD1-CE1 3.67Å; L25-F189 HydrophobicContact CD1-CZ 4Å; V38-F189 HydrophobicContact CG1-CD1 4.49Å; V38-F189 HydrophobicContact CG2-CD1 4.01Å; V38-F189 HydrophobicContact CG2-CE1 4.01Å; L166-F189 HydrophobicContact CD2-CB 4.29Å; F175-F189 HydrophobicContact CB-CD2 3.77Å; F175-F189 HydrophobicContact CB-CE2 4.27Å; F175-F189 HydrophobicContact CB-CG 4.44Å; F175-F189 HydrophobicContact CD1-CB 4.43Å; F175-F189 HydrophobicContact CD1-CD1 4.17Å; F175-F189 AromaticContact CD1-CD2 3.68Å; F175-F189 HydrophobicContact CD1-CD2 3.68Å; F175-F189 HydrophobicContact CD1-CE1 4.35Å; F175-F189 AromaticContact CD1-CE2 3.86Å; F175-F189 HydrophobicContact CD1-CE2 3.86Å; F175-F189 AromaticContact CD1-CG 3.84Å; F175-F189 HydrophobicContact CD1-CG 3.84Å; F175-F189 HydrophobicContact CD1-CZ 4.2Å; F175-F189 HydrophobicContact CD2-CB 3.76Å; F175-F189 HydrophobicContact CD2-CD2 4.26Å; F175-F189 HydrophobicContact CD2-CG 4.08Å; F175-F189 AromaticContact CE1-CD1 3.99Å; F175-F189 HydrophobicContact CE1-CD1 3.99Å; F175-F189 HydrophobicContact CE1-CD2 4.33Å; F175-F189 HydrophobicContact CE1-CE1 4.24Å; F175-F189 HydrophobicContact CE1-CG 4.05Å; F175-F189 HydrophobicContact CE2-CB 3.9Å; F175-F189 HydrophobicContact CE2-CG 4.26Å; F175-F189 HydrophobicContact CG-CB 4.04Å; F175-F189 AromaticContact CG-CD2 3.64Å; F175-F189 HydrophobicContact CG-CD2 3.64Å; F175-F189 HydrophobicContact CG-CE2 4.21Å; F175-F189 AromaticContact CG-CG 3.86Å; F175-F189 HydrophobicContact CG-CG 3.86Å; F175-F189 HydrophobicContact CZ-CB 4.32Å; F175-F189 HydrophobicContact CZ-CD1 4.27Å; F175-F189 HydrophobicContact CZ-CG 4.25Å; L177-F189 HydrophobicContact CD1-CD2 4.35Å; L177-F189 HydrophobicContact CD2-CD2 4.24Å; L177-F189 HydrophobicContact CD2-CE2 3.78Å; L177-F189 HydrophobicContact CG-CD2 4.4Å; L177-F189 HydrophobicContact CG-CE2 4.39Å; R185-F189 HydrophobicContact CB-CE2 4.31Å; R185-F189 HydrophobicContact CB-CZ 4.39Å; R185-F189 WeakPolarHBondContact O-CB 3.03Å; R185-F189 WeakPolarHBondContact O-CG 3.36Å; R185-F189 PolarHBondContact O-N 3.4Å; L186-F189 PolarHBondContact O-N 3.05Å; T187-F189 VanDerWaalsContact C-N 3.34Å; T187-F189 PolarHBondContact O-N 2.79Å; F189-A193 VanDerWaalsContact O-CB 3.31Å; F189-A193 WeakPolarHBondContact O-CB 3.43Å; F189-A193 PolarHBondContact O-N 2.89Å
190A98.5Very high97.1Very high0 Ų048.5 Ų48.50%024%0.243CC..Hα-helixtrans-63.6-49.2175.900000111.9L102 L186 T187 G192 A193 L194L102-A190 HydrophobicContact CD1-CB 3.89Å; L102-A190 HydrophobicContact CD2-CB 4.27Å; L186-A190 WeakPolarHBondContact O-CB 3.39Å; L186-A190 PolarHBondContact O-N 2.95Å; T187-A190 PolarHBondContact O-N 3.11Å; A190-G192 VanDerWaalsContact C-N 3.33Å; A190-G192 PolarHBondContact O-N 2.87Å; A190-A193 PolarHBondContact O-N 2.91Å; A190-L194 WeakPolarHBondContact O-CB 3.33Å; A190-L194 WeakPolarHBondContact O-CG 3.41Å; A190-L194 PolarHBondContact O-N 2.89Å
191D98.4Very high97.3Very high46 Ų4648.9 Ų48.925%0.24626%0.263CS..Hα-helixtrans-59.1-45177.5-76.67.3000110.8R105 H106 T187 R195R105-D191 IonicContact CZ-OD2 2.89Å; R105-D191 IonicContact NE-OD1 3.64Å; R105-D191 PolarHBondContact NE-OD1 3.26Å; R105-D191 IonicContact NE-OD2 2.55Å; R105-D191 PolarHBondContact NE-OD2 3.24Å; R105-D191 IonicContact NH2-OD2 2.63Å; R105-D191 PolarHBondContact NH2-OD2 2.8Å; H106-D191 IonicContact CD2-OD1 3.92Å; H106-D191 IonicContact CE1-OD1 3.74Å; H106-D191 PolarHBondContact CE1-OD1 2.96Å; H106-D191 IonicContact NE2-OD1 2.63Å; H106-D191 PolarHBondContact NE2-OD1 3.04Å; T187-D191 VanDerWaalsContact O-CB 3.29Å; T187-D191 WeakPolarHBondContact O-CB 3.28Å; T187-D191 VanDerWaalsContact O-CG 3.31Å; T187-D191 PolarHBondContact O-N 3.11Å; D191-R195 WeakPolarHBondContact O-CB 3.2Å; D191-R195 PolarHBondContact O-N 2.87Å
192G98.4Very high97.6Very high15 Ų1548.5 Ų48.516%0.15524%0.244CC..Hα-helixtrans-61.8-46.7177.500000113L42 L188 A190 R195 Y196L42-G192 VanDerWaalsContact CD1-C 3.4Å; L42-G192 WeakPolarHBondContact CD1-O 3.34Å; L188-G192 PolarHBondContact O-N 3.33Å; A190-G192 VanDerWaalsContact C-N 3.33Å; A190-G192 PolarHBondContact O-N 2.87Å; G192-R195 PolarHBondContact O-N 3.03Å; G192-Y196 WeakPolarHBondContact O-CB 3.4Å; G192-Y196 PolarHBondContact O-N 2.96Å
193A98.6Very high97.7Very high0 Ų047.3 Ų47.30%024%0.24CC..Hα-helixtrans-63.4-46.7178.700000111.8L42 V79 L166 L174 F189 A190 R195 Y196 Y197L42-A193 HydrophobicContact CD1-CB 4.49Å; L42-A193 HydrophobicContact CD2-CB 4.45Å; V79-A193 HydrophobicContact CG1-CB 4.17Å; V79-A193 HydrophobicContact CG2-CB 4.17Å; L166-A193 HydrophobicContact CD2-CB 3.82Å; L174-A193 HydrophobicContact CD1-CB 3.88Å; F189-A193 VanDerWaalsContact O-CB 3.31Å; F189-A193 WeakPolarHBondContact O-CB 3.43Å; F189-A193 PolarHBondContact O-N 2.89Å; A190-A193 PolarHBondContact O-N 2.91Å; A193-R195 PolarHBondContact O-N 2.9Å; A193-Y196 PolarHBondContact O-N 2.77Å; A193-Y197 VanDerWaalsContact O-CD2 3.28Å; A193-Y197 WeakPolarHBondContact O-CD2 3.42Å; A193-Y197 PolarHBondContact O-N 3.24Å
194L98.6Very high97.9Very high2 Ų251.1 Ų51.11%0.0125%0.252CS..Hα-helixtrans-60.9-44.6177.4-72.4168000111.4V79 H106 L112 A190 R198 L203V79-L194 HydrophobicContact CB-CD2 3.95Å; V79-L194 HydrophobicContact CB-CG 4.46Å; V79-L194 HydrophobicContact CG2-CD2 3.8Å; V79-L194 HydrophobicContact CG2-CG 4.24Å; H106-L194 HydrophobicContact CB-CD1 4.08Å; H106-L194 WeakPolarHBondContact ND1-CD1 3.43Å; L112-L194 HydrophobicContact CB-CD1 4.26Å; L112-L194 HydrophobicContact CB-CD2 4.29Å; A190-L194 WeakPolarHBondContact O-CB 3.33Å; A190-L194 WeakPolarHBondContact O-CG 3.41Å; A190-L194 PolarHBondContact O-N 2.89Å; L194-R198 WeakPolarHBondContact O-CB 3.24Å; L194-R198 PolarHBondContact O-N 3.27Å; L194-L203 HydrophobicContact CD2-CD1 4.01Å; L194-L203 WeakPolarHBondContact O-CD1 3.45Å
195R98.3Very high97.9Very high106 Ų10648.7 Ų48.740%0.425%0.248SC..Hα-helixtrans-59.4-52175.7177.8178.1172.6-176.7-5.2111.4D191 G192 A193 Y197 R198 E199D191-R195 WeakPolarHBondContact O-CB 3.2Å; D191-R195 PolarHBondContact O-N 2.87Å; G192-R195 PolarHBondContact O-N 3.03Å; A193-R195 PolarHBondContact O-N 2.9Å; R195-Y197 PolarHBondContact O-N 2.78Å; R195-R198 PolarHBondContact O-N 2.97Å; R195-E199 WeakPolarHBondContact CG-OE1 3.34Å; R195-E199 IonicContact NE-OE1 3.48Å; R195-E199 PolarHBondContact NE-OE1 3.01Å; R195-E199 VanDerWaalsContact NE-OE1 3.11Å; R195-E199 IonicContact NH2-OE1 2.7Å; R195-E199 WeakPolarHBondContact O-CG 3.43Å; R195-E199 PolarHBondContact O-N 2.55Å
196Y98.6Very high97.9Very high12 Ų1248.6 Ų48.65%0.04725%0.25CS..Hα-helixtrans-56.7-52.7-178.3177.8-96.4000111.7Y39 L42 K43 D46 G192 A193 R198 E199 Q200Y39-Y196 HydrophobicContact CD2-CD2 4.28Å; Y39-Y196 HydrophobicContact CE1-CD2 4.22Å; Y39-Y196 AromaticContact CE2-CD2 3.89Å; Y39-Y196 HydrophobicContact CE2-CD2 3.89Å; Y39-Y196 AromaticContact CZ-CD2 3.86Å; L42-Y196 HydrophobicContact CB-CD1 4.28Å; L42-Y196 HydrophobicContact CB-CD2 4.08Å; L42-Y196 HydrophobicContact CB-CE2 4.48Å; L42-Y196 HydrophobicContact CB-CG 3.97Å; L42-Y196 HydrophobicContact CD1-CG 4.41Å; K43-Y196 HydrophobicContact CB-CE2 4.06Å; D46-Y196 HydrophobicContact CB-CE1 3.81Å; D46-Y196 WeakPolarHBondContact CB-OH 3.42Å; D46-Y196 PolarHBondContact OD2-OH 3.32Å; G192-Y196 WeakPolarHBondContact O-CB 3.4Å; G192-Y196 PolarHBondContact O-N 2.96Å; A193-Y196 PolarHBondContact O-N 2.77Å; Y196-R198 VanDerWaalsContact C-N 3.34Å; Y196-R198 PolarHBondContact O-N 2.93Å; Y196-E199 PolarHBondContact O-N 2.99Å; Y196-Q200 HydrophobicContact CE1-CG 4.21Å; Y196-Q200 WeakPolarHBondContact O-CG 3.37Å; Y196-Q200 PolarHBondContact O-N 3.3Å
197Y98.4Very high97.7Very high0 Ų052.5 Ų52.50%028%0.279CS..Hα-helixtrans-73.9-23.6-176.8-74.1-64.8000114.1D46 V79 P169 N172 L174 A193 R195 Q200 G201 Q202D46-Y197 WeakPolarHBondContact OD1-CE1 3.48Å; D46-Y197 VanDerWaalsContact OD1-CZ 3.31Å; D46-Y197 PolarHBondContact OD1-OH 2.81Å; V79-Y197 HydrophobicContact CG2-CD2 4.26Å; P169-Y197 VanDerWaalsContact CD-CE2 3.49Å; P169-Y197 VanDerWaalsContact CD-CZ 3.48Å; P169-Y197 HydrophobicContact CG-CD1 3.46Å; P169-Y197 VanDerWaalsContact CG-CD1 3.46Å; P169-Y197 HydrophobicContact CG-CD2 4.27Å; P169-Y197 HydrophobicContact CG-CE1 3.71Å; P169-Y197 HydrophobicContact CG-CE2 4.48Å; P169-Y197 HydrophobicContact CG-CG 3.77Å; N172-Y197 PolarHBondContact ND2-OH 2.79Å; L174-Y197 HydrophobicContact CD1-CE2 3.85Å; L174-Y197 HydrophobicContact CD2-CE2 4.26Å; A193-Y197 VanDerWaalsContact O-CD2 3.28Å; A193-Y197 WeakPolarHBondContact O-CD2 3.42Å; A193-Y197 PolarHBondContact O-N 3.24Å; R195-Y197 PolarHBondContact O-N 2.78Å; Y197-Q200 PolarHBondContact O-N 2.86Å; Y197-G201 PolarHBondContact O-N 2.83Å; Y197-Q202 HydrophobicContact CD1-CB 4.2Å; Y197-Q202 PolarHBondContact O-N 3.45Å
198R97.9Very high97.5Very high128 Ų12851.3 Ų51.348%0.48327%0.271SS..Hα-helixtrans-66.8-45.1170.4-170.8176.8-63.3116.20111.2D110 L194 R195 Y196 Q200 G201 L203D110-R198 PolarHBondContact O-NH2 3.04Å; D110-R198 VanDerWaalsContact O-NH2 3.16Å; L194-R198 WeakPolarHBondContact O-CB 3.24Å; L194-R198 PolarHBondContact O-N 3.27Å; R195-R198 PolarHBondContact O-N 2.97Å; Y196-R198 VanDerWaalsContact C-N 3.34Å; Y196-R198 PolarHBondContact O-N 2.93Å; R198-Q200 PolarHBondContact O-N 2.78Å; R198-G201 PolarHBondContact O-N 3.14Å; R198-L203 HydrophobicContact CB-CD1 3.99Å
199E97.9Very high97.2Very high102 Ų10251.8 Ų51.848%0.47728%0.281SS..Hα-helixtrans-63-31.2176.4-70.5173.6-168.900112Y39 R195 Y196 G201Y39-E199 VanDerWaalsContact CE2-OE2 3.23Å; Y39-E199 WeakPolarHBondContact CE2-OE2 3.44Å; Y39-E199 VanDerWaalsContact CZ-OE2 3.29Å; Y39-E199 PolarHBondContact OH-OE2 3.17Å; R195-E199 WeakPolarHBondContact CG-OE1 3.34Å; R195-E199 IonicContact NE-OE1 3.48Å; R195-E199 PolarHBondContact NE-OE1 3.01Å; R195-E199 VanDerWaalsContact NE-OE1 3.11Å; R195-E199 IonicContact NH2-OE1 2.7Å; R195-E199 WeakPolarHBondContact O-CG 3.43Å; R195-E199 PolarHBondContact O-N 2.55Å; Y196-E199 PolarHBondContact O-N 2.99Å; E199-G201 VanDerWaalsContact C-N 3.31Å
200Q96.9Very high96.9Very high97 Ų9755 Ų5545%0.45330%0.297SS..THydrogen-bonded Turntrans-80.5-5.8173.9-60.6-60.2-29.400114.2Y196 Y197 R198 Q202Y196-Q200 HydrophobicContact CE1-CG 4.21Å; Y196-Q200 WeakPolarHBondContact O-CG 3.37Å; Y196-Q200 PolarHBondContact O-N 3.3Å; Y197-Q200 PolarHBondContact O-N 2.86Å; R198-Q200 PolarHBondContact O-N 2.78Å; Q200-Q202 VanDerWaalsContact C-N 3.27Å; Q200-Q202 HydrophobicContact CB-CG 3.99Å; Q200-Q202 PolarHBondContact O-N 3.4Å
201G97.4Very high96.7Very high68 Ų6861.6 Ų61.670%0.70133%0.326SS*.THydrogen-bonded Turntrans66.125-177.500000114.5Y197 R198 E199Y197-G201 PolarHBondContact O-N 2.83Å; R198-G201 PolarHBondContact O-N 3.14Å; E199-G201 VanDerWaalsContact C-N 3.31Å
202Q97.1Very high96.4Very high57 Ų5760.8 Ų60.827%0.26632%0.322SS..  trans-96.6-11.8-177-64-17239.800113.8P169 Y197 Q200P169-Q202 HydrophobicContact CB-CB 4.49Å; P169-Q202 HydrophobicContact CG-CB 3.94Å; Y197-Q202 HydrophobicContact CD1-CB 4.2Å; Y197-Q202 PolarHBondContact O-N 3.45Å; Q200-Q202 VanDerWaalsContact C-N 3.27Å; Q200-Q202 HydrophobicContact CB-CG 3.99Å; Q200-Q202 PolarHBondContact O-N 3.4Å
203L97.8Very high95.8Very high33 Ų3363.9 Ų63.917%0.17333%0.329CS..  trans-79.6135.1176.2-61.8-176.1000111.5G77 V79 L194 R198G77-L203 CarbonylContact O-C 3.6Å; G77-L203 VanDerWaalsContact O-CA 3.3Å; G77-L203 WeakPolarHBondContact O-CA 3.3Å; V79-L203 HydrophobicContact CG2-CD2 4.07Å; L194-L203 HydrophobicContact CD2-CD1 4.01Å; L194-L203 WeakPolarHBondContact O-CD1 3.45Å; R198-L203 HydrophobicContact CB-CD1 3.99Å
204K97.2Very high95.2Very high113 Ų11369 Ų6949%0.49135%0.349SS..  trans-106.7148174.2-63.4-175.4-168.1162.90110.6A76 G77 K78 H206A76-K204 WeakPolarHBondContact O-CD 3.38Å; G77-K204 PolarHBondContact O-N 3.39Å; K78-K204 WeakPolarHBondContact CE-O 3.39Å; K78-K204 PolarHBondContact NZ-O 3.11Å; K204-H206 WeakPolarHBondContact CB-ND1 3.44Å
205T95.3Very high94.6Very high111 Ų11174.7 Ų74.768%0.68138%0.379SS*.  trans-99.17.9-178.557.30000113.6
206H96.6Very high93.8Very high63 Ų6373.4 Ų73.429%0.29239%0.386SS..  trans-63.6147-179.766.9-80.8000111.3E74 A76 K78 K204E74-H206 PolarHBondContact O-NE2 2.69Å; A76-H206 PolarHBondContact O-CE1 2.68Å; A76-H206 VanDerWaalsContact O-CE1 3.3Å; K78-H206 VanDerWaalsContact CE-O 3.3Å; K78-H206 WeakPolarHBondContact CE-O 2.97Å; K78-H206 PolarHBondContact NZ-O 3.29Å; K204-H206 WeakPolarHBondContact CB-ND1 3.44Å
207S94.6Very high92.9Very high89 Ų8976.3 Ų76.362%0.62240%0.402SS*.  trans-69.4149.6176.257.20000111.3
208V94.3Very high92Very high12 Ų1281.8 Ų81.87%0.07344%0.437CS..  trans-105.1135.8165.9177.20000106.9L69 L75 V108 V113 I210L69-V208 HydrophobicContact CD1-CG1 3.96Å; L69-V208 HydrophobicContact CD2-CG1 3.71Å; L75-V208 HydrophobicContact CD2-CG1 4.38Å; L75-V208 HydrophobicContact CD2-CG2 4.16Å; V108-V208 HydrophobicContact CG1-CB 3.93Å; V108-V208 HydrophobicContact CG1-CG2 3.68Å; V113-V208 HydrophobicContact CG2-CG2 4.05Å; V208-I210 VanDerWaalsContact C-N 3.26Å; V208-I210 HydrophobicContact CG1-CG1 4.43Å; V208-I210 PolarHBondContact O-N 3.36Å
209G92Very high91.2Very high30 Ų3081.6 Ų81.631%0.30946%0.456SS..  trans-70.477.1-174.500000112.4T65 T66T65-G209 CarbonylContact C-O 3.19Å; T65-G209 WeakPolarHBondContact CA-O 3.44Å; T66-G209 PolarHBondContact N-O 2.88Å; T66-G209 WeakPolarHBondContact OG1-CA 3.49Å; T66-G209 PolarHBondContact OG1-O 2.74Å
210I93.1Very high90.5Very high70 Ų7079.1 Ų79.136%0.35945%0.45SS..BIsolated β-bridgetrans-87.6130.5177-61.8176.6000108.9N64 V108 P143 V208 L212N64-I210 WeakPolarHBondContact O-CA 3.35Å; N64-I210 WeakPolarHBondContact O-CG2 3.41Å; V108-I210 HydrophobicContact CG2-CD1 3.75Å; P143-I210 HydrophobicContact CG-CD1 4.45Å; P143-I210 HydrophobicContact CG-CG1 4.19Å; V208-I210 VanDerWaalsContact C-N 3.26Å; V208-I210 HydrophobicContact CG1-CG1 4.43Å; V208-I210 PolarHBondContact O-N 3.36Å; I210-L212 HydrophobicContact CG2-CD2 4.1Å
211K93.8Very high90.1Very high140 Ų14078.1 Ų78.161%0.60945%0.447SS*.  trans-142.8104177.2-177.7-175.2176.8-171.40109.7N64 T66N64-K211 CarbonylContact C-O 3.56Å; N64-K211 VanDerWaalsContact CA-O 3.22Å; N64-K211 WeakPolarHBondContact CA-O 3.23Å; N64-K211 PolarHBondContact O-N 2.78Å; T66-K211 HydrophobicContact CG2-CB 3.85Å; T66-K211 HydrophobicContact CG2-CD 4.42Å
212L92.3Very high90Very high29 Ų2975 Ų7515%0.15241%0.414CS..  trans-70.7131.4-176.5-53.9-178.2000111.1N64 C141 I210 R214 D215N64-L212 HydrophobicContact CB-CD2 4.23Å; C141-L212 HydrophobicContact CB-CD2 4.36Å; C141-L212 VanDerWaalsContact O-CD2 3.24Å; C141-L212 WeakPolarHBondContact O-CD2 3.3Å; I210-L212 HydrophobicContact CG2-CD2 4.1Å; L212-R214 VanDerWaalsContact C-N 3.32Å; L212-R214 HydrophobicContact CB-CG 4.21Å; L212-R214 PolarHBondContact O-N 3.29Å; L212-D215 PolarHBondContact O-N 3.11Å
213Y84.9Confident89.9Confident79 Ų7973.1 Ų73.131%0.3141%0.407SS..G310 helixtrans-66.2-36.4179.1-178.9-114.6000112.3N64 Q132 L136 D215 S216 L217N64-Y213 PolarHBondContact OD1-N 3.3Å; Q132-Y213 VanDerWaalsContact CD-CZ 3.44Å; Q132-Y213 HydrophobicContact CG-CD1 3.44Å; Q132-Y213 VanDerWaalsContact CG-CD1 3.44Å; Q132-Y213 HydrophobicContact CG-CE1 3.58Å; Q132-Y213 HydrophobicContact CG-CG 4.05Å; Q132-Y213 PolarHBondContact NE2-OH 3.36Å; L136-Y213 HydrophobicContact CD1-CD1 3.84Å; L136-Y213 HydrophobicContact CD1-CE1 3.9Å; L136-Y213 HydrophobicContact CD2-CD1 4Å; L136-Y213 HydrophobicContact CG-CD1 4.13Å; Y213-D215 PolarHBondContact O-N 3.27Å; Y213-D215 VanDerWaalsContact O-N 3.11Å; Y213-S216 PolarHBondContact O-N 3.31Å; Y213-S216 PolarHBondContact O-OG 3.29Å; Y213-L217 HydrophobicContact CD1-CD1 4.06Å; Y213-L217 HydrophobicContact CD1-CG 4.41Å; Y213-L217 HydrophobicContact CE1-CD1 3.83Å; Y213-L217 HydrophobicContact CE1-CD2 3.73Å; Y213-L217 HydrophobicContact CE1-CG 4.03Å
214R85.4Confident89.8Confident109 Ų10972.1 Ų72.141%0.41140%0.401SS..G310 helixtrans-55.2-32.5-178.976.7-175.4-177.2-173.3-8.2113.5L136 D139 L212 S216 L217L136-R214 HydrophobicContact CD2-CB 3.51Å; D139-R214 IonicContact OD1-CZ 4Å; D139-R214 IonicContact OD1-NH1 3.69Å; D139-R214 PolarHBondContact OD1-NH1 3.28Å; L212-R214 VanDerWaalsContact C-N 3.32Å; L212-R214 HydrophobicContact CB-CG 4.21Å; L212-R214 PolarHBondContact O-N 3.29Å; R214-S216 PolarHBondContact O-N 2.65Å; R214-S216 VanDerWaalsContact O-N 3.14Å; R214-L217 PolarHBondContact O-N 2.95Å
215D86.3Confident89.9Confident121 Ų12166.7 Ų66.765%0.64738%0.378SS*.G310 helixtrans-70.1-11.5-176.6-60.4-11.7000112.2L212 Y213L212-D215 PolarHBondContact O-N 3.11Å; Y213-D215 PolarHBondContact O-N 3.27Å; Y213-D215 VanDerWaalsContact O-N 3.11Å
216S81.6Confident90Very high78 Ų7861.5 Ų61.555%0.54535%0.346SS..G310 helixtrans-99-6.217871.70000114.5Y213 R214Y213-S216 PolarHBondContact O-N 3.31Å; Y213-S216 PolarHBondContact O-OG 3.29Å; R214-S216 PolarHBondContact O-N 2.65Å; R214-S216 VanDerWaalsContact O-N 3.14Å
217L80.9Confident90.1Very high73 Ų7358.8 Ų58.838%0.38233%0.334SS..PPolyproline II helixtrans-90.5141.4-171.8-66.4175.2000112.8L136 Y213 R214L136-L217 HydrophobicContact CD1-CD1 3.45Å; L136-L217 VanDerWaalsContact CD1-CD1 3.45Å; L136-L217 HydrophobicContact CD2-CD1 3.69Å; L136-L217 HydrophobicContact CG-CD1 4.21Å; Y213-L217 HydrophobicContact CD1-CD1 4.06Å; Y213-L217 HydrophobicContact CD1-CG 4.41Å; Y213-L217 HydrophobicContact CE1-CD1 3.83Å; Y213-L217 HydrophobicContact CE1-CD2 3.73Å; Y213-L217 HydrophobicContact CE1-CG 4.03Å; R214-L217 PolarHBondContact O-N 2.95Å
218P79.6Confident90.3Very high115 Ų11554.9 Ų54.975%0.74731%0.306SS*.PPolyproline II helixtrans-71.8157.1169.832.1-34.4000110.9
219S79.4Confident90.5Very high124 Ų12455 Ų5587%0.86731%0.308SS*.PPolyproline II helixtrans-68.9141.9170.254.50000111.4
220S85.1Confident90.6Very high51 Ų5154.2 Ų54.236%0.35730%0.297SS..  trans-117.3163.6176.555.90000110.9L222 H244S220-L222 WeakPolarHBondContact CB-O 3.28Å; S220-L222 PolarHBondContact OG-O 3.06Å; S220-H244 PolarHBondContact O-CE1 3.43Å; S220-H244 VanDerWaalsContact O-CE1 3.23Å
221I88.4Confident90.6Very high76 Ų7651.5 Ų51.539%0.3928%0.283SS..SBendtrans-72.2-46.8178.1-59.4174000110.5H244 R246 Q569 T571I221-H244 PolarHBondContact O-CE1 2.76Å; I221-R246 PolarHBondContact O-NH2 3.42Å; I221-Q569 HydrophobicContact CD1-CB 4.37Å; I221-Q569 HydrophobicContact CG2-CB 4.27Å; I221-T571 HydrophobicContact CD1-CG2 4.29Å
222L93.8Very high90Very high1 Ų150.8 Ų50.81%0.00528%0.282CS..SBendtrans-106.5151166.9-56.9-177.9000109.7S220 P225 I239 D241 L248 H552 I554 Q569S220-L222 WeakPolarHBondContact CB-O 3.28Å; S220-L222 PolarHBondContact OG-O 3.06Å; L222-P225 HydrophobicContact CB-CG 4.26Å; L222-P225 HydrophobicContact CD1-CB 4.02Å; L222-P225 HydrophobicContact CD1-CG 3.85Å; L222-I239 HydrophobicContact CD1-CG2 4.47Å; L222-I239 HydrophobicContact CD2-CG2 4.44Å; L222-D241 VanDerWaalsContact CA-OD1 3.3Å; L222-D241 WeakPolarHBondContact CA-OD1 3.44Å; L222-D241 HydrophobicContact CD2-CB 4.22Å; L222-L248 HydrophobicContact CD2-CD1 3.33Å; L222-H552 WeakPolarHBondContact CB-O 3.46Å; L222-H552 WeakPolarHBondContact O-CB 3.34Å; L222-I554 HydrophobicContact CD1-CD1 4.13Å; L222-I554 HydrophobicContact CD1-CG1 3.9Å; L222-Q569 VanDerWaalsContact CG-NE2 3.26Å
223S95.3Very high89.2Confident18 Ų1852.1 Ų52.113%0.12630%0.303CS..SBendtrans-126.8111.3171.2-175.40000108.3D241 G243 H244S223-D241 PolarHBondContact N-OD1 3.29Å; S223-G243 VanDerWaalsContact O-CA 3.25Å; S223-G243 WeakPolarHBondContact O-CA 3.45Å; S223-G243 PolarHBondContact O-N 2.94Å; S223-H244 VanDerWaalsContact CB-CE1 3.48Å; S223-H244 WeakPolarHBondContact CB-CE1 3.46Å; S223-H244 WeakPolarHBondContact CB-NE2 3.41Å; S223-H244 PolarHBondContact N-CE1 2.95Å; S223-H244 PolarHBondContact N-ND1 3.47Å
224F97Very high88.7Confident12 Ų1253 Ų535%0.05331%0.313CS..SBendtrans46.156.9178.5-55.4-73.9000114.3L136 R137 G226 T242 T549 H552L136-F224 HydrophobicContact CB-CE2 3.72Å; L136-F224 HydrophobicContact CB-CZ 3.65Å; L136-F224 HydrophobicContact CD1-CZ 3.94Å; L136-F224 HydrophobicContact CG-CZ 4.49Å; R137-F224 HydrophobicContact CG-CB 3.78Å; R137-F224 HydrophobicContact CG-CD1 3.36Å; R137-F224 HydrophobicContact CG-CD2 3.72Å; R137-F224 HydrophobicContact CG-CE1 3.77Å; R137-F224 HydrophobicContact CG-CE2 4.1Å; R137-F224 HydrophobicContact CG-CG 3.33Å; R137-F224 HydrophobicContact CG-CZ 4.12Å; F224-G226 PolarHBondContact O-N 3.12Å; F224-T242 VanDerWaalsContact O-CB 3.26Å; F224-T242 WeakPolarHBondContact O-CB 3.35Å; F224-T242 PolarHBondContact O-OG1 3.45Å; F224-T549 WeakPolarHBondContact CA-O 3.42Å; F224-T549 HydrophobicContact CB-CG2 3.92Å; F224-T549 HydrophobicContact CD1-CG2 4.44Å; F224-H552 AromaticContact CD1-CE1 3.79Å; F224-H552 AromaticContact CD2-CE1 3.86Å; F224-H552 AromaticContact CE1-CE1 3.54Å; F224-H552 AromaticContact CE1-NE2 3.73Å; F224-H552 AromaticContact CE2-CE1 3.61Å; F224-H552 AromaticContact CG-CE1 3.95Å; F224-H552 AromaticContact CZ-CE1 3.44Å; F224-H552 VanDerWaalsContact CZ-CE1 3.44Å; F224-H552 WeakPolarHBondContact CZ-CE1 3.45Å; F224-H552 AromaticContact CZ-NE2 3.84Å; F224-H552 PolarHBondContact N-ND1 2.91Å
225P98.2Very high88.6Confident0 Ų053.7 Ų53.70%032%0.319CS..  trans-61.5114.2-178.628.2-35.8000110.3L222 I239 A240 A547 T549 I554L222-P225 HydrophobicContact CB-CG 4.26Å; L222-P225 HydrophobicContact CD1-CB 4.02Å; L222-P225 HydrophobicContact CD1-CG 3.85Å; P225-I239 HydrophobicContact CB-CG2 4.05Å; P225-A240 CarbonylContact C-O 3.55Å; P225-A240 VanDerWaalsContact CA-O 3.22Å; P225-A240 WeakPolarHBondContact CA-O 3.44Å; P225-A547 WeakPolarHBondContact O-CB 3.35Å; P225-T549 PolarHBondContact O-OG1 3.04Å; P225-I554 HydrophobicContact CB-CD1 4.02Å; P225-I554 HydrophobicContact CG-CD1 4.17Å
226G97.9Very high89Confident1 Ų149.5 Ų49.51%0.0130%0.295CS..  trans-81.7-38.4-173.400000113.6F224 A240 T242 G535 G536F224-G226 PolarHBondContact O-N 3.12Å; G226-A240 PolarHBondContact N-O 2.8Å; G226-A240 VanDerWaalsContact N-O 3.12Å; G226-T242 PolarHBondContact N-OG1 3.43Å; G226-G535 CarbonylContact O-C 3.5Å; G226-G535 WeakPolarHBondContact O-CA 3.34Å; G226-G536 PolarHBondContact O-N 3.48Å; G226-G536 VanDerWaalsContact O-N 3.15Å
227K98.6Very high89.7Confident7 Ų745.8 Ų45.83%0.0327%0.269CS..EExtended strand (participates in β ladder)trans-141.7157.3-176.2-64.8-69-173.1-1780113.2A240 Q282 V284 D340 S413 L478 G535K227-A240 HydrophobicContact CB-CB 4.3Å; K227-A240 PolarHBondContact O-N 3.43Å; K227-Q282 WeakPolarHBondContact CB-O 3.46Å; K227-Q282 VanDerWaalsContact CG-C 3.48Å; K227-Q282 HydrophobicContact CG-CB 4.35Å; K227-V284 HydrophobicContact CB-CG2 4.15Å; K227-D340 IonicContact NZ-OD2 2.73Å; K227-S413 WeakPolarHBondContact CE-O 3.35Å; K227-S413 PolarHBondContact NZ-O 3.37Å; K227-L478 PolarHBondContact NZ-O 3.22Å; K227-G535 WeakPolarHBondContact CE-O 3.33Å; K227-G535 PolarHBondContact NZ-O 2.99Å
228V98.3Very high90.5Very high7 Ų742.3 Ų42.34%0.04225%0.251CS..EExtended strand (participates in β ladder)trans-143.6136.1177.562.10000110L237 A238 I239 C538 A547 I554V228-L237 HydrophobicContact CG2-CD1 3.45Å; V228-L237 VanDerWaalsContact CG2-CD1 3.45Å; V228-L237 HydrophobicContact CG2-CD2 3.73Å; V228-L237 HydrophobicContact CG2-CG 3.55Å; V228-A238 CarbonylContact C-O 3.35Å; V228-A238 WeakPolarHBondContact CA-O 3.41Å; V228-I239 HydrophobicContact CG2-CG1 4.08Å; V228-C538 WeakPolarHBondContact O-CB 3.5Å; V228-C538 PolarHBondContact O-SG 3.09Å; V228-A547 HydrophobicContact CB-CB 4.33Å; V228-A547 HydrophobicContact CG1-CB 4.04Å; V228-I554 HydrophobicContact CB-CD1 4.48Å; V228-I554 HydrophobicContact CG2-CG2 4.43Å
229A97.7Very high91.4Very high13 Ų1336.9 Ų36.911%0.10722%0.216CC..EExtended strand (participates in β ladder)trans-136.7147.8176.600000111.6L237 A238 V284 I286A229-L237 CarbonylContact O-C 3.57Å; A229-L237 WeakPolarHBondContact O-CA 3.37Å; A229-L237 WeakPolarHBondContact O-CD1 3.39Å; A229-A238 PolarHBondContact N-O 3.19Å; A229-A238 PolarHBondContact O-N 3.29Å; A229-V284 HydrophobicContact CB-CB 4.48Å; A229-V284 HydrophobicContact CB-CG2 3.9Å; A229-V284 WeakPolarHBondContact CB-O 3.26Å; A229-I286 HydrophobicContact CB-CG2 4.26Å
230V95.6Very high92.3Very high15 Ų1531 Ų319%0.09117%0.174CC..EExtended strand (participates in β ladder)trans-119.3134.1-175.9630000110.5Q232 K236 L237 C538 I539 R540V230-Q232 PolarHBondContact O-N 3.38Å; V230-K236 WeakPolarHBondContact CA-O 3.42Å; V230-L237 HydrophobicContact CB-CD1 3.89Å; V230-L237 HydrophobicContact CG2-CD1 4.34Å; V230-C538 HydrophobicContact CG1-CB 4.31Å; V230-I539 WeakPolarHBondContact CG1-O 3.29Å; V230-R540 HydrophobicContact CG1-CB 3.93Å; V230-R540 HydrophobicContact CG2-CB 3.92Å; V230-R540 HydrophobicContact CG2-CG 4.37Å
231D92.8Very high92.9Very high12 Ų1228.5 Ų28.56%0.06416%0.157CC..  trans-81.5115.2169-179.510.9000108.8G233 N234 K235 K236 I286 G288D231-G233 PolarHBondContact O-N 3.29Å; D231-G233 PolarHBondContact OD1-N 2.97Å; D231-N234 WeakPolarHBondContact OD2-CB 3.32Å; D231-N234 PolarHBondContact OD2-N 3.23Å; D231-N234 PolarHBondContact OD2-ND2 3.25Å; D231-K235 PolarHBondContact O-N 2.97Å; D231-K236 HydrophobicContact CB-CB 4.44Å; D231-K236 PolarHBondContact N-O 3.4Å; D231-I286 HydrophobicContact CB-CD1 4.43Å; D231-I286 HydrophobicContact CB-CG1 4.21Å; D231-I286 HydrophobicContact CB-CG2 3.99Å; D231-G288 WeakPolarHBondContact OD2-CA 3.39Å; D231-G288 PolarHBondContact OD2-N 2.93Å; D231-G288 VanDerWaalsContact OD2-N 3.09Å
232Q81.3Confident93.4Very high125 Ų12525.4 Ų25.458%0.58414%0.142SC*.THydrogen-bonded Turntrans-61.8-29.8-179.7-57.1-62-18.300111.8V230 I539V230-Q232 PolarHBondContact O-N 3.38Å; Q232-I539 PolarHBondContact NE2-O 3.26Å
233G75.8Confident93.4Very high58 Ų5826.5 Ų26.560%0.59815%0.153SC*.THydrogen-bonded Turntrans-87.3-47.4-175.800000114.7D231D231-G233 PolarHBondContact O-N 3.29Å; D231-G233 PolarHBondContact OD1-N 2.97Å
234N73.1Confident93.5Very high96 Ų9627.5 Ų27.551%0.51316%0.156SC..THydrogen-bonded Turntrans-109.313.3-167-56.8-71.1000115.2D231 K236 G288D231-N234 WeakPolarHBondContact OD2-CB 3.32Å; D231-N234 PolarHBondContact OD2-N 3.23Å; D231-N234 PolarHBondContact OD2-ND2 3.25Å; N234-K236 PolarHBondContact O-N 3.43Å; N234-K236 VanDerWaalsContact O-N 3.17Å; N234-G288 WeakPolarHBondContact ND2-CA 3.48Å
235K84.4Confident93.5Very high124 Ų12428.5 Ų28.554%0.53916%0.16SC..  trans54.836.3175.9-54.3175.7178.9177.10112.8D231 S252 T253D231-K235 PolarHBondContact O-N 2.97Å; K235-S252 WeakPolarHBondContact CA-OG 3.24Å; K235-S252 WeakPolarHBondContact CB-OG 3.41Å; K235-S252 WeakPolarHBondContact O-CB 3.28Å; K235-S252 PolarHBondContact O-N 2.98Å; K235-S252 PolarHBondContact O-OG 3.28Å; K235-T253 HydrophobicContact CB-CG2 4.47Å; K235-T253 HydrophobicContact CD-CG2 3.97Å
236K93.9Very high93.5Very high33 Ų3330.7 Ų30.714%0.14317%0.169CC..EExtended strand (participates in β ladder)trans-102.8148.9170.9-64.2-177.3-176.7-175.30110.5V230 D231 N234 V249 V250 L258 I286 D289V230-K236 WeakPolarHBondContact CA-O 3.42Å; D231-K236 HydrophobicContact CB-CB 4.44Å; D231-K236 PolarHBondContact N-O 3.4Å; N234-K236 PolarHBondContact O-N 3.43Å; N234-K236 VanDerWaalsContact O-N 3.17Å; K236-V249 HydrophobicContact CB-CG1 4.22Å; K236-V249 HydrophobicContact CD-CG1 4.18Å; K236-V250 CarbonylContact C-O 3.59Å; K236-V250 WeakPolarHBondContact CA-O 3.42Å; K236-L258 HydrophobicContact CD-CD1 4.29Å; K236-L258 HydrophobicContact CG-CD1 4.03Å; K236-I286 HydrophobicContact CB-CD1 3.81Å; K236-D289 IonicContact NZ-OD1 3.91Å; K236-D289 PolarHBondContact NZ-OD1 2.86Å
237L95.6Very high93.5Very high0 Ų030.7 Ų30.70%017%0.168CC..EExtended strand (participates in β ladder)trans-121.5123.3173.2-169.779.8000107.5V228 A229 V230 I239 V249 V250 Y545 V567V228-L237 HydrophobicContact CG2-CD1 3.45Å; V228-L237 VanDerWaalsContact CG2-CD1 3.45Å; V228-L237 HydrophobicContact CG2-CD2 3.73Å; V228-L237 HydrophobicContact CG2-CG 3.55Å; A229-L237 CarbonylContact O-C 3.57Å; A229-L237 WeakPolarHBondContact O-CA 3.37Å; A229-L237 WeakPolarHBondContact O-CD1 3.39Å; V230-L237 HydrophobicContact CB-CD1 3.89Å; V230-L237 HydrophobicContact CG2-CD1 4.34Å; L237-I239 HydrophobicContact CD2-CD1 4.04Å; L237-I239 HydrophobicContact CD2-CG1 4Å; L237-I239 HydrophobicContact CG-CG1 4.28Å; L237-V249 CarbonylContact O-C 3.52Å; L237-V249 WeakPolarHBondContact O-CA 3.33Å; L237-V250 HydrophobicContact CB-CG2 3.74Å; L237-V250 HydrophobicContact CD2-CG2 3.93Å; L237-V250 HydrophobicContact CG-CG2 4.36Å; L237-V250 PolarHBondContact N-O 2.98Å; L237-V250 PolarHBondContact O-N 3.28Å; L237-Y545 HydrophobicContact CD1-CD1 4.04Å; L237-Y545 HydrophobicContact CD1-CD2 4.28Å; L237-Y545 HydrophobicContact CD1-CE1 4.43Å; L237-Y545 HydrophobicContact CD1-CG 3.98Å; L237-Y545 HydrophobicContact CD2-CD1 4.07Å; L237-Y545 HydrophobicContact CD2-CE1 4.49Å; L237-V567 HydrophobicContact CD2-CG2 4.2Å
238A97.8Very high93.5Very high0 Ų030.5 Ų30.50%017%0.168CC..EExtended strand (participates in β ladder)trans-93.4131.2168.200000108.7V228 A229 L248 V284 I286 V291V228-A238 CarbonylContact C-O 3.35Å; V228-A238 WeakPolarHBondContact CA-O 3.41Å; A229-A238 PolarHBondContact N-O 3.19Å; A229-A238 PolarHBondContact O-N 3.29Å; A238-L248 CarbonylContact C-O 3.56Å; A238-L248 WeakPolarHBondContact CA-O 3.37Å; A238-V284 HydrophobicContact CB-CB 4.31Å; A238-V284 HydrophobicContact CB-CG2 4.31Å; A238-I286 HydrophobicContact CB-CB 4.22Å; A238-I286 HydrophobicContact CB-CD1 4.34Å; A238-I286 HydrophobicContact CB-CG2 4.29Å; A238-V291 HydrophobicContact CB-CG1 3.97Å; A238-V291 HydrophobicContact CB-CG2 4.43Å
239I98.5Very high93.4Very high1 Ų130.2 Ų30.21%0.00517%0.166CC..EExtended strand (participates in β ladder)trans-121.2125.4177-59.4161.4000107.1L222 P225 V228 L237 D241 I247 L248 V250 I554L222-I239 HydrophobicContact CD1-CG2 4.47Å; L222-I239 HydrophobicContact CD2-CG2 4.44Å; P225-I239 HydrophobicContact CB-CG2 4.05Å; V228-I239 HydrophobicContact CG2-CG1 4.08Å; L237-I239 HydrophobicContact CD2-CD1 4.04Å; L237-I239 HydrophobicContact CD2-CG1 4Å; L237-I239 HydrophobicContact CG-CG1 4.28Å; I239-D241 PolarHBondContact O-N 3.36Å; I239-I247 WeakPolarHBondContact O-CA 3.25Å; I239-L248 HydrophobicContact CB-CB 4.33Å; I239-L248 PolarHBondContact N-O 3.04Å; I239-L248 PolarHBondContact O-N 3.12Å; I239-V250 HydrophobicContact CD1-CG1 4.35Å; I239-V250 HydrophobicContact CD1-CG2 4.02Å; I239-I554 HydrophobicContact CD1-CD1 4.46Å; I239-I554 HydrophobicContact CD1-CG1 3.78Å; I239-I554 HydrophobicContact CG1-CD1 4.33Å; I239-I554 HydrophobicContact CG1-CG1 4.13Å; I239-I554 HydrophobicContact CG2-CD1 3.93Å; I239-I554 HydrophobicContact CG2-CG1 4.36Å
240A98.6Very high93.2Very high0 Ų029.8 Ų29.80%016%0.162CC..EExtended strand (participates in β ladder)trans-82103.1166.100000108.4P225 G226 K227 T242 I247 Q282 V284P225-A240 CarbonylContact C-O 3.55Å; P225-A240 VanDerWaalsContact CA-O 3.22Å; P225-A240 WeakPolarHBondContact CA-O 3.44Å; G226-A240 PolarHBondContact N-O 2.8Å; G226-A240 VanDerWaalsContact N-O 3.12Å; K227-A240 HydrophobicContact CB-CB 4.3Å; K227-A240 PolarHBondContact O-N 3.43Å; A240-T242 PolarHBondContact O-N 2.82Å; A240-T242 VanDerWaalsContact O-N 3.12Å; A240-T242 PolarHBondContact O-OG1 3.18Å; A240-I247 HydrophobicContact CB-CD1 4.07Å; A240-Q282 WeakPolarHBondContact CB-O 3.36Å; A240-V284 HydrophobicContact CB-CG1 4Å
241D98.1Very high93Very high0 Ų029.8 Ų29.80%016%0.163CC..EExtended strand (participates in β ladder)trans-87.172.1177.8-172.517.6000108.2L222 S223 I239 G243 H244 H245 R246 L248L222-D241 VanDerWaalsContact CA-OD1 3.3Å; L222-D241 WeakPolarHBondContact CA-OD1 3.44Å; L222-D241 HydrophobicContact CD2-CB 4.22Å; S223-D241 PolarHBondContact N-OD1 3.29Å; I239-D241 PolarHBondContact O-N 3.36Å; D241-G243 PolarHBondContact O-N 3.28Å; D241-H244 CarbonylContact O-C 3.6Å; D241-H244 PolarHBondContact O-N 3.11Å; D241-H244 IonicContact OD1-ND1 3.8Å; D241-H244 PolarHBondContact OD1-ND1 3.4Å; D241-H244 WeakPolarHBondContact OD2-CB 3.45Å; D241-H244 IonicContact OD2-CE1 3.16Å; D241-H244 IonicContact OD2-CG 3.93Å; D241-H244 IonicContact OD2-ND1 2.63Å; D241-H244 PolarHBondContact OD2-ND1 3.15Å; D241-H245 PolarHBondContact O-N 2.88Å; D241-H245 VanDerWaalsContact O-N 3.15Å; D241-R246 HydrophobicContact CB-CG 3.8Å; D241-R246 PolarHBondContact N-O 2.97Å; D241-R246 PolarHBondContact O-N 3.47Å; D241-R246 IonicContact OD2-CZ 2.74Å; D241-R246 VanDerWaalsContact OD2-CZ 3.3Å; D241-R246 IonicContact OD2-NE 3.34Å; D241-R246 PolarHBondContact OD2-NE 2.98Å; D241-R246 IonicContact OD2-NH2 2.77Å; D241-R246 PolarHBondContact OD2-NH2 3.06Å; D241-L248 HydrophobicContact CB-CD1 4.26Å; D241-L248 HydrophobicContact CB-CG 4.32Å
242T98.2Very high92.6Very high11 Ų1129.8 Ų29.87%0.06716%0.163CC..G310 helixtrans-56.7-46.9-162-51.80000112.9F224 G226 A240 H244 H245 P281 Q282F224-T242 VanDerWaalsContact O-CB 3.26Å; F224-T242 WeakPolarHBondContact O-CB 3.35Å; F224-T242 PolarHBondContact O-OG1 3.45Å; G226-T242 PolarHBondContact N-OG1 3.43Å; A240-T242 PolarHBondContact O-N 2.82Å; A240-T242 VanDerWaalsContact O-N 3.12Å; A240-T242 PolarHBondContact O-OG1 3.18Å; T242-H244 PolarHBondContact O-N 3.42Å; T242-H245 WeakPolarHBondContact O-CA 3.32Å; T242-H245 PolarHBondContact O-N 3.13Å; T242-H245 PolarHBondContact O-ND1 2.94Å; T242-P281 WeakPolarHBondContact CB-O 3.44Å; T242-P281 WeakPolarHBondContact CG2-O 3.47Å; T242-P281 PolarHBondContact OG1-O 3.14Å; T242-Q282 VanDerWaalsContact CG2-NE2 3.29Å
243G95.4Very high92.6Very high23 Ų2328 Ų2824%0.23716%0.161CC..G310 helixtrans-72.5-12.1-179.300000114.3S223 D241S223-G243 VanDerWaalsContact O-CA 3.25Å; S223-G243 WeakPolarHBondContact O-CA 3.45Å; S223-G243 PolarHBondContact O-N 2.94Å; D241-G243 PolarHBondContact O-N 3.28Å
244H95.9Very high92.9Very high39 Ų3928.5 Ų28.518%0.18115%0.153CC..G310 helixtrans-102.36.9167.1-68.5140.6000112.7S220 I221 S223 D241 T242 R246 G263S220-H244 PolarHBondContact O-CE1 3.43Å; S220-H244 VanDerWaalsContact O-CE1 3.23Å; I221-H244 PolarHBondContact O-CE1 2.76Å; S223-H244 VanDerWaalsContact CB-CE1 3.48Å; S223-H244 WeakPolarHBondContact CB-CE1 3.46Å; S223-H244 WeakPolarHBondContact CB-NE2 3.41Å; S223-H244 PolarHBondContact N-CE1 2.95Å; S223-H244 PolarHBondContact N-ND1 3.47Å; D241-H244 CarbonylContact O-C 3.6Å; D241-H244 PolarHBondContact O-N 3.11Å; D241-H244 IonicContact OD1-ND1 3.8Å; D241-H244 PolarHBondContact OD1-ND1 3.4Å; D241-H244 WeakPolarHBondContact OD2-CB 3.45Å; D241-H244 IonicContact OD2-CE1 3.16Å; D241-H244 IonicContact OD2-CG 3.93Å; D241-H244 IonicContact OD2-ND1 2.63Å; D241-H244 PolarHBondContact OD2-ND1 3.15Å; T242-H244 PolarHBondContact O-N 3.42Å; H244-R246 VanDerWaalsContact C-N 3.26Å; H244-R246 HydrophobicContact CB-CG 3.92Å; H244-R246 PolarHBondContact O-N 3.29Å; H244-G263 VanDerWaalsContact O-CA 3.23Å; H244-G263 WeakPolarHBondContact O-CA 3.34Å
245H97.7Very high93.3Very high33 Ų3324.1 Ų24.115%0.15313%0.131CC..THydrogen-bonded Turntrans52.141.7177.7-49.8-53.8000113.6D241 T242 G263 P264 S280D241-H245 PolarHBondContact O-N 2.88Å; D241-H245 VanDerWaalsContact O-N 3.15Å; T242-H245 WeakPolarHBondContact O-CA 3.32Å; T242-H245 PolarHBondContact O-N 3.13Å; T242-H245 PolarHBondContact O-ND1 2.94Å; H245-G263 PolarHBondContact O-N 3.18Å; H245-P264 PolarHBondContact CD2-O 3.03Å; H245-S280 PolarHBondContact CE1-OG 3.34Å; H245-S280 VanDerWaalsContact CE1-OG 3.25Å; H245-S280 PolarHBondContact ND1-N 3.45Å; H245-S280 VanDerWaalsContact ND1-N 3.11Å; H245-S280 PolarHBondContact ND1-OG 2.83Å
246R98Very high93.5Very high47 Ų4723.2 Ų23.218%0.17713%0.128CC..EExtended strand (participates in β ladder)trans-145.1164.8-173.973.3-174.1-177166.9-2.6113.3I221 D241 H244 V261 G262I221-R246 PolarHBondContact O-NH2 3.42Å; D241-R246 HydrophobicContact CB-CG 3.8Å; D241-R246 PolarHBondContact N-O 2.97Å; D241-R246 PolarHBondContact O-N 3.47Å; D241-R246 IonicContact OD2-CZ 2.74Å; D241-R246 VanDerWaalsContact OD2-CZ 3.3Å; D241-R246 IonicContact OD2-NE 3.34Å; D241-R246 PolarHBondContact OD2-NE 2.98Å; D241-R246 IonicContact OD2-NH2 2.77Å; D241-R246 PolarHBondContact OD2-NH2 3.06Å; H244-R246 VanDerWaalsContact C-N 3.26Å; H244-R246 HydrophobicContact CB-CG 3.92Å; H244-R246 PolarHBondContact O-N 3.29Å; R246-V261 WeakPolarHBondContact CA-O 3.41Å; R246-V261 WeakPolarHBondContact CB-O 3.45Å; R246-G262 VanDerWaalsContact CB-C 3.42Å; R246-G262 VanDerWaalsContact CB-O 3.23Å; R246-G262 WeakPolarHBondContact CB-O 3.15Å
247I98.6Very high93.3Very high0 Ų023.1 Ų23.10%013%0.128CC..EExtended strand (participates in β ladder)trans-110.7131.2171.5-53.5-57.1000109.3I239 A240 V261 F278 P281 V284 V291 V293I239-I247 WeakPolarHBondContact O-CA 3.25Å; A240-I247 HydrophobicContact CB-CD1 4.07Å; I247-V261 PolarHBondContact N-O 2.82Å; I247-V261 PolarHBondContact O-N 3.34Å; I247-F278 HydrophobicContact CG1-CD2 4.43Å; I247-F278 HydrophobicContact CG1-CE2 4.06Å; I247-F278 HydrophobicContact CG1-CZ 4.12Å; I247-P281 HydrophobicContact CD1-CB 3.85Å; I247-P281 HydrophobicContact CD1-CG 3.83Å; I247-V284 HydrophobicContact CD1-CG1 3.9Å; I247-V291 HydrophobicContact CG2-CG1 4.45Å; I247-V293 HydrophobicContact CD1-CG1 3.78Å; I247-V293 HydrophobicContact CD1-CG2 4.14Å; I247-V293 HydrophobicContact CG1-CG1 4.22Å; I247-V293 HydrophobicContact CG1-CG2 3.91Å
248L97.6Very high93.2Very high4 Ų426.3 Ų26.32%0.02115%0.145CC..EExtended strand (participates in β ladder)trans-106.8131.4171.2-61.9176.7000109.7L222 A238 I239 D241 V250 H259 V260L222-L248 HydrophobicContact CD2-CD1 3.33Å; A238-L248 CarbonylContact C-O 3.56Å; A238-L248 WeakPolarHBondContact CA-O 3.37Å; I239-L248 HydrophobicContact CB-CB 4.33Å; I239-L248 PolarHBondContact N-O 3.04Å; I239-L248 PolarHBondContact O-N 3.12Å; D241-L248 HydrophobicContact CB-CD1 4.26Å; D241-L248 HydrophobicContact CB-CG 4.32Å; L248-V250 HydrophobicContact CB-CG1 4.44Å; L248-H259 WeakPolarHBondContact CA-O 3.25Å; L248-V260 HydrophobicContact CD2-CB 4.1Å; L248-V260 HydrophobicContact CD2-CG1 3.84Å; L248-V260 HydrophobicContact CD2-CG2 3.74Å
249V96.6Very high93Very high0 Ų029.1 Ų29.10%016%0.158CC..EExtended strand (participates in β ladder)trans-109.7120.5168.8-175.70000107.6K236 L237 L258 H259 I286 V291 L306K236-V249 HydrophobicContact CB-CG1 4.22Å; K236-V249 HydrophobicContact CD-CG1 4.18Å; L237-V249 CarbonylContact O-C 3.52Å; L237-V249 WeakPolarHBondContact O-CA 3.33Å; V249-L258 HydrophobicContact CG1-CD1 4.47Å; V249-L258 WeakPolarHBondContact O-CA 3.28Å; V249-L258 WeakPolarHBondContact O-CB 3.26Å; V249-L258 PolarHBondContact O-N 3.16Å; V249-H259 HydrophobicContact CB-CB 4.15Å; V249-H259 HydrophobicContact CG2-CB 4.43Å; V249-H259 PolarHBondContact N-O 3.38Å; V249-H259 PolarHBondContact O-N 3.17Å; V249-I286 HydrophobicContact CG1-CD1 4.37Å; V249-V291 HydrophobicContact CG2-CG2 4.12Å; V249-L306 HydrophobicContact CG1-CD1 4.15Å; V249-L306 HydrophobicContact CG2-CD1 4.15Å; V249-L306 HydrophobicContact CG2-CD2 4.27Å
250V94.4Very high92.9Very high4 Ų431.2 Ų31.22%0.02417%0.171CC..EExtended strand (participates in β ladder)trans-125.3156.9-177.3-510000111.1K236 L237 I239 L248 S252 E256 Q257 V567K236-V250 CarbonylContact C-O 3.59Å; K236-V250 WeakPolarHBondContact CA-O 3.42Å; L237-V250 HydrophobicContact CB-CG2 3.74Å; L237-V250 HydrophobicContact CD2-CG2 3.93Å; L237-V250 HydrophobicContact CG-CG2 4.36Å; L237-V250 PolarHBondContact N-O 2.98Å; L237-V250 PolarHBondContact O-N 3.28Å; I239-V250 HydrophobicContact CD1-CG1 4.35Å; I239-V250 HydrophobicContact CD1-CG2 4.02Å; L248-V250 HydrophobicContact CB-CG1 4.44Å; V250-S252 PolarHBondContact O-N 3.41Å; V250-E256 CarbonylContact C-O 3.59Å; V250-E256 VanDerWaalsContact CA-O 3.23Å; V250-E256 WeakPolarHBondContact CA-O 3.18Å; V250-E256 WeakPolarHBondContact CB-O 3.37Å; V250-Q257 HydrophobicContact CG1-CB 4.49Å; V250-Q257 HydrophobicContact CG1-CG 4.17Å; V250-V567 HydrophobicContact CG2-CG1 4.37Å
251S90.5Very high92.8Very high16 Ų1631.2 Ų31.211%0.11217%0.171CC..EExtended strand (participates in β ladder)trans-66.6118.7168.7166.30000109.3T253 T254 G255 E256S251-T253 PolarHBondContact O-N 2.84Å; S251-T253 VanDerWaalsContact O-N 3.14Å; S251-T253 PolarHBondContact OG-N 3.18Å; S251-T253 PolarHBondContact OG-OG1 2.79Å; S251-T254 WeakPolarHBondContact CB-OG1 3.47Å; S251-T254 PolarHBondContact OG-N 3.44Å; S251-T254 VanDerWaalsContact OG-N 3.1Å; S251-T254 PolarHBondContact OG-OG1 3.24Å; S251-G255 WeakPolarHBondContact O-CA 3.38Å; S251-G255 PolarHBondContact O-N 3.27Å; S251-E256 PolarHBondContact N-O 3.38Å
252S85.3Confident92.7Very high11 Ų1131.8 Ų31.88%0.07718%0.177CC..THydrogen-bonded Turntrans-71.7-2.6177.463.40000113.9K235 V250 R540 Y545K235-S252 WeakPolarHBondContact CA-OG 3.24Å; K235-S252 WeakPolarHBondContact CB-OG 3.41Å; K235-S252 WeakPolarHBondContact O-CB 3.28Å; K235-S252 PolarHBondContact O-N 2.98Å; K235-S252 PolarHBondContact O-OG 3.28Å; V250-S252 PolarHBondContact O-N 3.41Å; S252-R540 PolarHBondContact O-NH2 2.75Å; S252-R540 VanDerWaalsContact O-NH2 3.16Å; S252-R540 PolarHBondContact OG-NH1 2.88Å; S252-Y545 PolarHBondContact O-OH 3.37Å
253T80.5Confident92.3Very high88 Ų8832.7 Ų32.754%0.5419%0.188SC..THydrogen-bonded Turntrans-105.5-39.9174.846.20000112.8K235 S251K235-T253 HydrophobicContact CB-CG2 4.47Å; K235-T253 HydrophobicContact CD-CG2 3.97Å; S251-T253 PolarHBondContact O-N 2.84Å; S251-T253 VanDerWaalsContact O-N 3.14Å; S251-T253 PolarHBondContact OG-N 3.18Å; S251-T253 PolarHBondContact OG-OG1 2.79Å
254T81.5Confident92Very high69 Ų6936.4 Ų36.442%0.42321%0.208SC..THydrogen-bonded Turntrans-102.2-21.7-177.457.60000112.6S251 E256S251-T254 WeakPolarHBondContact CB-OG1 3.47Å; S251-T254 PolarHBondContact OG-N 3.44Å; S251-T254 VanDerWaalsContact OG-N 3.1Å; S251-T254 PolarHBondContact OG-OG1 3.24Å; T254-E256 PolarHBondContact O-N 3.13Å; T254-E256 VanDerWaalsContact OG1-CB 3.29Å; T254-E256 WeakPolarHBondContact OG1-CB 3.39Å; T254-E256 PolarHBondContact OG1-N 3.47Å
255G82.6Confident91.8Very high4 Ų441.6 Ų41.64%0.04123%0.232CC..  trans74.33.4-170.100000113.8S251 Q257 R568S251-G255 WeakPolarHBondContact O-CA 3.38Å; S251-G255 PolarHBondContact O-N 3.27Å; G255-Q257 PolarHBondContact O-N 2.8Å; G255-R568 CarbonylContact C-O 3.5Å; G255-R568 WeakPolarHBondContact CA-O 3.4Å
256E87.7Confident91.7Very high104 Ų10445.3 Ų45.349%0.48625%0.245SC..  trans-59.8133.4176.7-177.5179.6-173.900111.1V250 S251 T254 L258V250-E256 CarbonylContact C-O 3.59Å; V250-E256 VanDerWaalsContact CA-O 3.23Å; V250-E256 WeakPolarHBondContact CA-O 3.18Å; V250-E256 WeakPolarHBondContact CB-O 3.37Å; S251-E256 PolarHBondContact N-O 3.38Å; T254-E256 PolarHBondContact O-N 3.13Å; T254-E256 VanDerWaalsContact OG1-CB 3.29Å; T254-E256 WeakPolarHBondContact OG1-CB 3.39Å; T254-E256 PolarHBondContact OG1-N 3.47Å; E256-L258 PolarHBondContact O-N 3.45Å
257Q91Very high91.6Very high32 Ų3244 Ų4415%0.1525%0.247CC..EExtended strand (participates in β ladder)trans-75.4126178.8-156.3-156.6-96.100110.5V250 G255 V260 D572V250-Q257 HydrophobicContact CG1-CB 4.49Å; V250-Q257 HydrophobicContact CG1-CG 4.17Å; G255-Q257 PolarHBondContact O-N 2.8Å; Q257-V260 VanDerWaalsContact CD-CG2 3.42Å; Q257-D572 PolarHBondContact NE2-OD1 3.47Å; Q257-D572 PolarHBondContact NE2-OD2 2.93Å
258L92.1Very high91.6Very high67 Ų6750.9 Ų50.935%0.35127%0.273SS..EExtended strand (participates in β ladder)trans-101.2-42.3-178.8-55177.5000111.2K236 V249 E256K236-L258 HydrophobicContact CD-CD1 4.29Å; K236-L258 HydrophobicContact CG-CD1 4.03Å; V249-L258 HydrophobicContact CG1-CD1 4.47Å; V249-L258 WeakPolarHBondContact O-CA 3.28Å; V249-L258 WeakPolarHBondContact O-CB 3.26Å; V249-L258 PolarHBondContact O-N 3.16Å; E256-L258 PolarHBondContact O-N 3.45Å
259H94.3Very high91.6Very high58 Ų5855.7 Ų55.727%0.26930%0.295SS..EExtended strand (participates in β ladder)trans-145.6143.4178.9-57.6-88.2000111.5L248 V249 V261 L306L248-H259 WeakPolarHBondContact CA-O 3.25Å; V249-H259 HydrophobicContact CB-CB 4.15Å; V249-H259 HydrophobicContact CG2-CB 4.43Å; V249-H259 PolarHBondContact N-O 3.38Å; V249-H259 PolarHBondContact O-N 3.17Å; H259-V261 HydrophobicContact CB-CG2 4.4Å; H259-L306 HydrophobicContact CB-CD2 4.22Å
260V95.6Very high91.7Very high46 Ų4658.7 Ų58.728%0.27931%0.311SS..EExtended strand (participates in β ladder)trans-112.7131.1160.4-170.10000107.6L248 Q257L248-V260 HydrophobicContact CD2-CB 4.1Å; L248-V260 HydrophobicContact CD2-CG1 3.84Å; L248-V260 HydrophobicContact CD2-CG2 3.74Å; Q257-V260 VanDerWaalsContact CD-CG2 3.42Å
261V97.5Very high91.8Very high0 Ų059 Ų590%032%0.315CS..EExtended strand (participates in β ladder)trans-130.9115.9178-167.70000108.7R246 I247 H259 L273 A276 F278 V304 V311R246-V261 WeakPolarHBondContact CA-O 3.41Å; R246-V261 WeakPolarHBondContact CB-O 3.45Å; I247-V261 PolarHBondContact N-O 2.82Å; I247-V261 PolarHBondContact O-N 3.34Å; H259-V261 HydrophobicContact CB-CG2 4.4Å; V261-L273 HydrophobicContact CG1-CB 4.24Å; V261-L273 HydrophobicContact CG1-CD2 3.89Å; V261-L273 HydrophobicContact CG2-CB 4.33Å; V261-L273 HydrophobicContact CG2-CD1 4.22Å; V261-L273 HydrophobicContact CG2-CD2 4.03Å; V261-L273 HydrophobicContact CG2-CG 4.41Å; V261-A276 HydrophobicContact CG1-CB 4.37Å; V261-F278 HydrophobicContact CB-CE2 4.33Å; V261-F278 HydrophobicContact CG1-CE2 3.94Å; V261-F278 HydrophobicContact CG1-CZ 4.25Å; V261-F278 WeakPolarHBondContact O-CE2 3.17Å; V261-V304 HydrophobicContact CG1-CG1 4.28Å; V261-V304 HydrophobicContact CG2-CG1 4.05Å; V261-V311 HydrophobicContact CG1-CG2 3.53Å
262G95.6Very high92.1Very high12 Ų1262.1 Ų62.112%0.12433%0.331CS..EExtended strand (participates in β ladder)trans82.7-176.7-176.100000116R246 A276R246-G262 VanDerWaalsContact CB-C 3.42Å; R246-G262 VanDerWaalsContact CB-O 3.23Å; R246-G262 WeakPolarHBondContact CB-O 3.15Å; G262-A276 WeakPolarHBondContact CA-O 3.3Å
263G90.9Very high92.6Very high30 Ų3063 Ų6331%0.30933%0.334SS..  trans74.8172.1-176.100000114.7H244 H245H244-G263 VanDerWaalsContact O-CA 3.23Å; H244-G263 WeakPolarHBondContact O-CA 3.34Å; H245-G263 PolarHBondContact O-N 3.18Å
264P88.6Confident93.1Very high100 Ų10064.1 Ų64.165%0.64935%0.346SS*.SBendcis-79.6-14-4.433.5-35.6000113.5H245H245-P264 PolarHBondContact CD2-O 3.03Å
265E91.5Very high93.7Very high148 Ų14865.9 Ų65.969%0.69235%0.349SS*.SBendtrans-83.9143.9-178.6-62.5-61.8152.700111.6
266R94.9Very high94.4Very high111 Ų11166 Ų6642%0.41935%0.349SS..  trans-66.4142.4170.559.4178.7164.2-148.7-18.8111.4D139 F278 N279D139-R266 IonicContact OD2-CZ 3.22Å; D139-R266 IonicContact OD2-NH1 2.98Å; D139-R266 PolarHBondContact OD2-NH1 3Å; D139-R266 IonicContact OD2-NH2 3.12Å; D139-R266 PolarHBondContact OD2-NH2 2.95Å; D139-R266 VanDerWaalsContact OD2-NH2 3.1Å; R266-F278 CarbonylContact C-O 3.3Å; R266-F278 WeakPolarHBondContact CA-O 3.43Å; R266-N279 HydrophobicContact CB-CB 4.29Å; R266-N279 WeakPolarHBondContact CB-OD1 3.17Å
267G96.5Very high94.9Very high21 Ų2162 Ų6222%0.21633%0.333CS..  trans-175.6-177.6175.400000112.1S277 F278 N279 N298G267-S277 VanDerWaalsContact C-OG 3.29Å; G267-S277 WeakPolarHBondContact CA-OG 3.15Å; G267-S277 CarbonylContact O-C 3.53Å; G267-S277 VanDerWaalsContact O-C 3.29Å; G267-F278 PolarHBondContact N-O 3.36Å; G267-F278 CarbonylContact O-C 3.58Å; G267-F278 WeakPolarHBondContact O-CA 3.44Å; G267-F278 PolarHBondContact O-N 3.07Å; G267-F278 VanDerWaalsContact O-O 3.07Å; G267-N279 PolarHBondContact O-N 3.3Å; G267-N298 PolarHBondContact O-ND2 3.01Å
268R97.6Very high95.2Very high144 Ų14460.4 Ų60.454%0.54333%0.326SS..  trans-13219.3-178.768.3-179.4-175.6-174.52.8113.4D270 S277 L300 R302 G318R268-D270 PolarHBondContact O-N 3.19Å; R268-S277 PolarHBondContact N-OG 2.63Å; R268-L300 HydrophobicContact CB-CD1 4.27Å; R268-R302 PolarHBondContact O-NH2 3.38Å; R268-G318 PolarHBondContact NH1-O 3.26Å
269Q98.1Very high95.5Very high105 Ų10558.5 Ų58.549%0.49132%0.316SS..  trans-71.2129.4-174.3-179164.9-8.300110A276 S277 R302Q269-A276 VanDerWaalsContact O-CA 3.24Å; Q269-A276 WeakPolarHBondContact O-CA 3.48Å; Q269-S277 WeakPolarHBondContact CB-OG 3.47Å; Q269-S277 PolarHBondContact N-OG 3.32Å; Q269-S277 PolarHBondContact O-N 3.16Å; Q269-R302 VanDerWaalsContact C-NH2 3.28Å; Q269-R302 PolarHBondContact O-NH2 2.98Å
270D98.4Very high95.7Very high62 Ų6256.5 Ų56.533%0.33231%0.308SS..  trans-84.6171.1163.7-78.5-25.4000109.7R268 R302 V311 S312 T313R268-D270 PolarHBondContact O-N 3.19Å; D270-R302 IonicContact OD1-CZ 3.14Å; D270-R302 IonicContact OD1-NE 2.88Å; D270-R302 PolarHBondContact OD1-NE 2.74Å; D270-R302 IonicContact OD1-NH2 2.69Å; D270-R302 PolarHBondContact OD1-NH2 3.2Å; D270-V311 WeakPolarHBondContact CB-O 3.44Å; D270-S312 VanDerWaalsContact OD1-C 3.27Å; D270-S312 WeakPolarHBondContact OD1-CA 3.15Å; D270-T313 VanDerWaalsContact CG-N 3.32Å; D270-T313 VanDerWaalsContact CG-OG1 3.31Å; D270-T313 PolarHBondContact OD1-N 2.98Å; D270-T313 VanDerWaalsContact OD1-N 3.08Å; D270-T313 PolarHBondContact OD1-OG1 3.11Å; D270-T313 VanDerWaalsContact OD1-OG1 3.1Å; D270-T313 WeakPolarHBondContact OD2-CB 3.42Å; D270-T313 PolarHBondContact OD2-N 2.78Å; D270-T313 PolarHBondContact OD2-OG1 2.75Å
271G96.9Very high95.8Very high11 Ų1154.3 Ų54.311%0.11330%0.295CS..EExtended strand (participates in β ladder)trans134.4-148.8176.600000112.9R310 V311G271-R310 CarbonylContact O-C 3.28Å; G271-R310 VanDerWaalsContact O-CA 3.26Å; G271-R310 WeakPolarHBondContact O-CA 3.28Å; G271-V311 PolarHBondContact N-O 2.87Å; G271-V311 PolarHBondContact O-N 2.83Å
272D96.8Very high95.9Very high82 Ų8255.6 Ų55.644%0.43930%0.301SS..EExtended strand (participates in β ladder)trans-70156.2175.8-66.2-16.8000110.6S274 E275 A276 G309D272-S274 PolarHBondContact O-N 3.44Å; D272-E275 PolarHBondContact O-N 2.77Å; D272-A276 PolarHBondContact O-N 3.35Å; D272-G309 WeakPolarHBondContact CA-O 3.07Å
273L95.1Very high96Very high28 Ų2855 Ų5515%0.14730%0.295CS..THydrogen-bonded Turntrans-54.4-31.2-175.7-58.5-173.2000113.9V261 V304 L306 G309 V311V261-L273 HydrophobicContact CG1-CB 4.24Å; V261-L273 HydrophobicContact CG1-CD2 3.89Å; V261-L273 HydrophobicContact CG2-CB 4.33Å; V261-L273 HydrophobicContact CG2-CD1 4.22Å; V261-L273 HydrophobicContact CG2-CD2 4.03Å; V261-L273 HydrophobicContact CG2-CG 4.41Å; L273-V304 HydrophobicContact CD2-CG1 3.75Å; L273-L306 HydrophobicContact CD1-CD2 4.47Å; L273-G309 VanDerWaalsContact CG-C 3.5Å; L273-G309 WeakPolarHBondContact CG-O 3.25Å; L273-G309 PolarHBondContact N-O 3.18Å; L273-G309 VanDerWaalsContact N-O 3.08Å; L273-V311 HydrophobicContact CD2-CG2 3.98Å
274S91.6Very high96.4Very high113 Ų11353.9 Ų53.979%0.7928%0.282SS*.THydrogen-bonded Turntrans-79.8-17.818054.90000114.6D272D272-S274 PolarHBondContact O-N 3.44Å
275E93.6Very high96.8Very high106 Ų10649.5 Ų49.550%0.49525%0.254SS..THydrogen-bonded Turntrans-105.3-22.6-178.9-61-174.2161.800112.4D272D272-E275 PolarHBondContact O-N 2.77Å
276A97.3Very high97.1Very high5 Ų543.1 Ų43.14%0.04123%0.225CC..  trans-61.4143.9-179.800000111.4V261 G262 Q269 D272 V311V261-A276 HydrophobicContact CG1-CB 4.37Å; G262-A276 WeakPolarHBondContact CA-O 3.3Å; Q269-A276 VanDerWaalsContact O-CA 3.24Å; Q269-A276 WeakPolarHBondContact O-CA 3.48Å; D272-A276 PolarHBondContact O-N 3.35Å; A276-V311 HydrophobicContact CB-CB 3.59Å; A276-V311 HydrophobicContact CB-CG1 4.18Å; A276-V311 HydrophobicContact CB-CG2 3.37Å
277S98.3Very high97.1Very high20 Ų2042.4 Ų42.414%0.1423%0.225CC..  trans-135.5149.8174.847.40000111.5G267 R268 Q269 R302G267-S277 VanDerWaalsContact C-OG 3.29Å; G267-S277 WeakPolarHBondContact CA-OG 3.15Å; G267-S277 CarbonylContact O-C 3.53Å; G267-S277 VanDerWaalsContact O-C 3.29Å; R268-S277 PolarHBondContact N-OG 2.63Å; Q269-S277 WeakPolarHBondContact CB-OG 3.47Å; Q269-S277 PolarHBondContact N-OG 3.32Å; Q269-S277 PolarHBondContact O-N 3.16Å; S277-R302 PolarHBondContact O-NH1 3.19Å
278F98.7Very high97Very high0 Ų042.2 Ų42.20%022%0.223CC..  trans-121.8168.5177.7-56.3-84.2000109.7I247 V261 R266 G267 P281 V293 D295 R302 V304 V311I247-F278 HydrophobicContact CG1-CD2 4.43Å; I247-F278 HydrophobicContact CG1-CE2 4.06Å; I247-F278 HydrophobicContact CG1-CZ 4.12Å; V261-F278 HydrophobicContact CB-CE2 4.33Å; V261-F278 HydrophobicContact CG1-CE2 3.94Å; V261-F278 HydrophobicContact CG1-CZ 4.25Å; V261-F278 WeakPolarHBondContact O-CE2 3.17Å; R266-F278 CarbonylContact C-O 3.3Å; R266-F278 WeakPolarHBondContact CA-O 3.43Å; G267-F278 PolarHBondContact N-O 3.36Å; G267-F278 CarbonylContact O-C 3.58Å; G267-F278 WeakPolarHBondContact O-CA 3.44Å; G267-F278 PolarHBondContact O-N 3.07Å; G267-F278 VanDerWaalsContact O-O 3.07Å; F278-P281 HydrophobicContact CB-CB 4.37Å; F278-P281 HydrophobicContact CB-CG 4.01Å; F278-P281 HydrophobicContact CG-CG 4.47Å; F278-V293 HydrophobicContact CD1-CG1 4.33Å; F278-V293 HydrophobicContact CE1-CB 4.44Å; F278-V293 HydrophobicContact CE1-CG1 4.26Å; F278-V293 HydrophobicContact CE1-CG2 4.42Å; F278-D295 HydrophobicContact CD1-CB 4.3Å; F278-R302 HydrophobicContact CD1-CG 4.13Å; F278-R302 HydrophobicContact CE1-CB 3.93Å; F278-R302 HydrophobicContact CE1-CG 3.93Å; F278-V304 HydrophobicContact CZ-CG2 4.06Å; F278-V311 HydrophobicContact CE1-CG1 4.26Å; F278-V311 HydrophobicContact CZ-CG1 4.06Å; F278-V311 HydrophobicContact CZ-CG2 4.4Å
279N97.9Very high96.8Very high27 Ų2738.2 Ų38.214%0.14421%0.212CC..SBendtrans-132.7102.8173.9-170.714000107.9R266 G267 D295 E297 N298R266-N279 HydrophobicContact CB-CB 4.29Å; R266-N279 WeakPolarHBondContact CB-OD1 3.17Å; G267-N279 PolarHBondContact O-N 3.3Å; N279-D295 PolarHBondContact N-OD1 3.48Å; N279-E297 HydrophobicContact CB-CB 4.06Å; N279-E297 VanDerWaalsContact CG-CB 3.47Å; N279-E297 VanDerWaalsContact ND2-CB 3.35Å; N279-E297 WeakPolarHBondContact ND2-CB 3.43Å; N279-E297 PolarHBondContact ND2-O 3.36Å; N279-E297 WeakPolarHBondContact O-CB 3.43Å; N279-E297 PolarHBondContact O-N 2.91Å; N279-N298 HydrophobicContact CB-CB 4.4Å; N279-N298 VanDerWaalsContact CB-ND2 3.31Å; N279-N298 WeakPolarHBondContact CB-ND2 3.33Å; N279-N298 WeakPolarHBondContact CB-OD1 3.1Å; N279-N298 PolarHBondContact N-ND2 3.06Å
280S97.5Very high96.8Very high16 Ų1634.6 Ų34.611%0.11220%0.197CC..SBendtrans4462.3-177.7-60.60000113.8H245H245-S280 PolarHBondContact CE1-OG 3.34Å; H245-S280 VanDerWaalsContact CE1-OG 3.25Å; H245-S280 PolarHBondContact ND1-N 3.45Å; H245-S280 VanDerWaalsContact ND1-N 3.11Å; H245-S280 PolarHBondContact ND1-OG 2.83Å
281P98.6Very high96.8Very high0 Ų031.6 Ų31.60%018%0.181CC..EExtended strand (participates in β ladder)trans-64.9142.4-179.929-34.8000111.5T242 I247 F278 V293 A294T242-P281 WeakPolarHBondContact CB-O 3.44Å; T242-P281 WeakPolarHBondContact CG2-O 3.47Å; T242-P281 PolarHBondContact OG1-O 3.14Å; I247-P281 HydrophobicContact CD1-CB 3.85Å; I247-P281 HydrophobicContact CD1-CG 3.83Å; F278-P281 HydrophobicContact CB-CB 4.37Å; F278-P281 HydrophobicContact CB-CG 4.01Å; F278-P281 HydrophobicContact CG-CG 4.47Å; P281-V293 HydrophobicContact CB-CG1 3.7Å; P281-A294 WeakPolarHBondContact CA-O 3.49Å
282Q98.6Very high96.9Very high27 Ų2732.6 Ų32.613%0.12618%0.182CC..EExtended strand (participates in β ladder)trans-114.4-105.1176-63.8-69.1-2200109.6K227 A240 T242 V284 A294 T296 W339K227-Q282 WeakPolarHBondContact CB-O 3.46Å; K227-Q282 VanDerWaalsContact CG-C 3.48Å; K227-Q282 HydrophobicContact CG-CB 4.35Å; A240-Q282 WeakPolarHBondContact CB-O 3.36Å; T242-Q282 VanDerWaalsContact CG2-NE2 3.29Å; Q282-V284 PolarHBondContact O-N 3.11Å; Q282-A294 PolarHBondContact N-O 2.85Å; Q282-T296 VanDerWaalsContact CB-OG1 3.28Å; Q282-T296 WeakPolarHBondContact CB-OG1 3.5Å; Q282-T296 HydrophobicContact CG-CG2 4.32Å; Q282-T296 WeakPolarHBondContact CG-OG1 3.28Å; Q282-W339 VanDerWaalsContact CB-O 3.24Å; Q282-W339 WeakPolarHBondContact CB-O 3.28Å; Q282-W339 HydrophobicContact CG-CD2 4.4Å
283G98.4Very high97Very high0 Ų028.7 Ų28.70%016%0.161CC..EExtended strand (participates in β ladder)trans-39.8128.6-177.700000114.6V293 A294 W339 D340G283-V293 CarbonylContact O-C 3.38Å; G283-V293 WeakPolarHBondContact O-CA 3.41Å; G283-A294 PolarHBondContact O-N 2.98Å; G283-W339 WeakPolarHBondContact CA-O 3.42Å; G283-W339 PolarHBondContact N-O 3.02Å; G283-D340 WeakPolarHBondContact CA-OD1 3.22Å
284V98.7Very high97.2Very high6 Ų627.4 Ų27.44%0.03615%0.154CC..EExtended strand (participates in β ladder)trans-130.1138.2170.7-750000109.7K227 A229 A238 A240 I247 Q282 V291 Y292 V293K227-V284 HydrophobicContact CB-CG2 4.15Å; A229-V284 HydrophobicContact CB-CB 4.48Å; A229-V284 HydrophobicContact CB-CG2 3.9Å; A229-V284 WeakPolarHBondContact CB-O 3.26Å; A238-V284 HydrophobicContact CB-CB 4.31Å; A238-V284 HydrophobicContact CB-CG2 4.31Å; A240-V284 HydrophobicContact CB-CG1 4Å; I247-V284 HydrophobicContact CD1-CG1 3.9Å; Q282-V284 PolarHBondContact O-N 3.11Å; V284-V291 HydrophobicContact CB-CG1 4.37Å; V284-V291 HydrophobicContact CG1-CG1 4.35Å; V284-Y292 CarbonylContact C-O 3.58Å; V284-Y292 VanDerWaalsContact CA-O 3.29Å; V284-Y292 WeakPolarHBondContact CA-O 3.44Å; V284-V293 HydrophobicContact CG1-CG2 4.38Å
285A98.3Very high97.5Very high8 Ų822 Ų227%0.06612%0.116CC..EExtended strand (participates in β ladder)trans-128.9137.1167.700000108.6V291 Y292 V341 L354A285-V291 CarbonylContact O-C 3.56Å; A285-V291 VanDerWaalsContact O-CA 3.32Å; A285-V291 WeakPolarHBondContact O-CA 3.48Å; A285-Y292 PolarHBondContact N-O 3.32Å; A285-Y292 PolarHBondContact O-N 3.15Å; A285-V341 HydrophobicContact CB-CG2 4.15Å; A285-L354 HydrophobicContact CB-CD1 4.48Å
286I97.2Very high97.8Very high14 Ų1417 Ų177%0.0729%0.093CC..EExtended strand (participates in β ladder)trans-128.1132.2-178.4-175.5172.3000110.4A229 D231 K236 A238 V249 V290 V291A229-I286 HydrophobicContact CB-CG2 4.26Å; D231-I286 HydrophobicContact CB-CD1 4.43Å; D231-I286 HydrophobicContact CB-CG1 4.21Å; D231-I286 HydrophobicContact CB-CG2 3.99Å; K236-I286 HydrophobicContact CB-CD1 3.81Å; A238-I286 HydrophobicContact CB-CB 4.22Å; A238-I286 HydrophobicContact CB-CD1 4.34Å; A238-I286 HydrophobicContact CB-CG2 4.29Å; V249-I286 HydrophobicContact CG1-CD1 4.37Å; I286-V290 WeakPolarHBondContact CA-O 3.29Å; I286-V291 HydrophobicContact CB-CG2 4.34Å; I286-V291 HydrophobicContact CD1-CG2 3.96Å; I286-V291 HydrophobicContact CG1-CG2 4.01Å
287K95.1Very high97.8Very high95 Ų9518.6 Ų18.641%0.41310%0.1SC..EExtended strand (participates in β ladder)trans-139113.5171.3-178.6174.7179176.50108.6D289 V290 L343 D351K287-D289 PolarHBondContact O-N 3.4Å; K287-V290 PolarHBondContact N-O 3.18Å; K287-V290 PolarHBondContact O-N 3.02Å; K287-L343 HydrophobicContact CB-CD1 3.54Å; K287-L343 HydrophobicContact CD-CD1 3.84Å; K287-L343 HydrophobicContact CG-CD1 4.31Å; K287-D351 WeakPolarHBondContact CD-OD2 3.15Å; K287-D351 WeakPolarHBondContact CE-OD2 3.47Å; K287-D351 IonicContact NZ-OD2 3.14Å; K287-D351 PolarHBondContact NZ-OD2 3.4Å
288G93.4Very high97.8Very high17 Ų1718.3 Ų18.318%0.17510%0.096CC..THydrogen-bonded Turntrans61.9-120.5-172.900000111.9D231 N234D231-G288 WeakPolarHBondContact OD2-CA 3.39Å; D231-G288 PolarHBondContact OD2-N 2.93Å; D231-G288 VanDerWaalsContact OD2-N 3.09Å; N234-G288 WeakPolarHBondContact ND2-CA 3.48Å
289D94.6Very high97.8Very high60 Ų6019.1 Ų19.132%0.32110%0.1SC..THydrogen-bonded Turntrans-102.714-177.6-66.8-48.7000113.3K236 K287 L306 V307K236-D289 IonicContact NZ-OD1 3.91Å; K236-D289 PolarHBondContact NZ-OD1 2.86Å; K287-D289 PolarHBondContact O-N 3.4Å; D289-L306 HydrophobicContact CB-CB 4.14Å; D289-L306 VanDerWaalsContact O-CB 3.31Å; D289-L306 WeakPolarHBondContact O-CB 3.34Å; D289-L306 WeakPolarHBondContact O-CG 3.49Å; D289-L306 PolarHBondContact O-N 2.67Å; D289-V307 HydrophobicContact CB-CG2 3.61Å; D289-V307 WeakPolarHBondContact OD2-CG2 3.18Å
290V97.8Very high97.8Very high29 Ų2918.1 Ų18.118%0.17610%0.095CC..EExtended strand (participates in β ladder)trans-113.8127.1178.3-178.30000109.7I286 K287 Y292 K303 V304I286-V290 WeakPolarHBondContact CA-O 3.29Å; K287-V290 PolarHBondContact N-O 3.18Å; K287-V290 PolarHBondContact O-N 3.02Å; V290-Y292 HydrophobicContact CB-CE2 4.44Å; V290-Y292 HydrophobicContact CG1-CD2 4.21Å; V290-Y292 HydrophobicContact CG1-CE1 4.32Å; V290-Y292 HydrophobicContact CG1-CE2 3.62Å; V290-K303 HydrophobicContact CG1-CD 4.17Å; V290-K303 VanDerWaalsContact CG1-CE 3.48Å; V290-K303 HydrophobicContact CG1-CG 3.74Å; V290-V304 WeakPolarHBondContact CA-O 3.29Å
291V98.6Very high97.9Very high0 Ų017.4 Ų17.40%09%0.09CC..EExtended strand (participates in β ladder)trans-111.2126.4170.8-168.40000109A238 I247 V249 V284 A285 I286 V293 K303 V304 L306A238-V291 HydrophobicContact CB-CG1 3.97Å; A238-V291 HydrophobicContact CB-CG2 4.43Å; I247-V291 HydrophobicContact CG2-CG1 4.45Å; V249-V291 HydrophobicContact CG2-CG2 4.12Å; V284-V291 HydrophobicContact CB-CG1 4.37Å; V284-V291 HydrophobicContact CG1-CG1 4.35Å; A285-V291 CarbonylContact O-C 3.56Å; A285-V291 VanDerWaalsContact O-CA 3.32Å; A285-V291 WeakPolarHBondContact O-CA 3.48Å; I286-V291 HydrophobicContact CB-CG2 4.34Å; I286-V291 HydrophobicContact CD1-CG2 3.96Å; I286-V291 HydrophobicContact CG1-CG2 4.01Å; V291-V293 HydrophobicContact CG1-CG2 4.12Å; V291-K303 CarbonylContact O-C 3.22Å; V291-K303 WeakPolarHBondContact O-CA 3.47Å; V291-V304 HydrophobicContact CB-CB 4.09Å; V291-V304 HydrophobicContact CB-CG2 4.49Å; V291-V304 PolarHBondContact N-O 2.85Å; V291-V304 PolarHBondContact O-N 3.4Å; V291-L306 HydrophobicContact CG2-CD1 4.44Å
292Y98.9Very high97.9Very high32 Ų3217.4 Ų17.413%0.1259%0.09CC..EExtended strand (participates in β ladder)trans-96.4136.2168.3-59.7-89000108.5V284 A285 V290 R302 K303 L314 L343 L354 L369V284-Y292 CarbonylContact C-O 3.58Å; V284-Y292 VanDerWaalsContact CA-O 3.29Å; V284-Y292 WeakPolarHBondContact CA-O 3.44Å; A285-Y292 PolarHBondContact N-O 3.32Å; A285-Y292 PolarHBondContact O-N 3.15Å; V290-Y292 HydrophobicContact CB-CE2 4.44Å; V290-Y292 HydrophobicContact CG1-CD2 4.21Å; V290-Y292 HydrophobicContact CG1-CE1 4.32Å; V290-Y292 HydrophobicContact CG1-CE2 3.62Å; Y292-R302 CarbonylContact C-O 3.58Å; Y292-R302 WeakPolarHBondContact CA-O 3.46Å; Y292-K303 HydrophobicContact CE1-CG 4.42Å; Y292-L314 HydrophobicContact CD1-CD1 3.73Å; Y292-L314 HydrophobicContact CE1-CD1 3.72Å; Y292-L343 HydrophobicContact CD2-CD1 4.49Å; Y292-L343 HydrophobicContact CD2-CD2 4.15Å; Y292-L343 HydrophobicContact CD2-CG 4.41Å; Y292-L343 HydrophobicContact CE2-CD1 4.2Å; Y292-L343 HydrophobicContact CE2-CD2 3.8Å; Y292-L343 HydrophobicContact CE2-CG 4.34Å; Y292-L354 HydrophobicContact CD1-CD1 4.39Å; Y292-L354 HydrophobicContact CD1-CD2 4.1Å; Y292-L354 HydrophobicContact CD2-CD1 4.29Å; Y292-L354 HydrophobicContact CG-CD1 3.95Å; Y292-L354 HydrophobicContact CG-CD2 4.22Å; Y292-L369 HydrophobicContact CE1-CD1 4Å; Y292-L369 HydrophobicContact CE1-CD2 3.81Å
293V98.9Very high97.9Very high0 Ų018.4 Ų18.40%09%0.094CC..EExtended strand (participates in β ladder)trans-128.8128.5-172-174.60000109.2I247 F278 P281 G283 V284 V291 D295 I301 R302 V304I247-V293 HydrophobicContact CD1-CG1 3.78Å; I247-V293 HydrophobicContact CD1-CG2 4.14Å; I247-V293 HydrophobicContact CG1-CG1 4.22Å; I247-V293 HydrophobicContact CG1-CG2 3.91Å; F278-V293 HydrophobicContact CD1-CG1 4.33Å; F278-V293 HydrophobicContact CE1-CB 4.44Å; F278-V293 HydrophobicContact CE1-CG1 4.26Å; F278-V293 HydrophobicContact CE1-CG2 4.42Å; P281-V293 HydrophobicContact CB-CG1 3.7Å; G283-V293 CarbonylContact O-C 3.38Å; G283-V293 WeakPolarHBondContact O-CA 3.41Å; V284-V293 HydrophobicContact CG1-CG2 4.38Å; V291-V293 HydrophobicContact CG1-CG2 4.12Å; V293-D295 PolarHBondContact O-N 3.43Å; V293-I301 CarbonylContact O-C 3.46Å; V293-I301 WeakPolarHBondContact O-CA 3.48Å; V293-R302 HydrophobicContact CB-CB 4.2Å; V293-R302 PolarHBondContact N-O 3.42Å; V293-R302 PolarHBondContact O-N 2.84Å; V293-V304 HydrophobicContact CG2-CG2 4.06Å
294A98.9Very high97.9Very high0 Ų018.4 Ų18.40%09%0.094CC..EExtended strand (participates in β ladder)trans-83101.4161.500000108.3P281 Q282 G283 T296 I301 P338 V341P281-A294 WeakPolarHBondContact CA-O 3.49Å; Q282-A294 PolarHBondContact N-O 2.85Å; G283-A294 PolarHBondContact O-N 2.98Å; A294-T296 PolarHBondContact O-N 3.46Å; A294-T296 PolarHBondContact O-OG1 3.5Å; A294-I301 HydrophobicContact CB-CD1 4.42Å; A294-P338 HydrophobicContact CB-CB 3.97Å; A294-P338 HydrophobicContact CB-CG 4.26Å; A294-P338 WeakPolarHBondContact CB-O 3.17Å; A294-V341 HydrophobicContact CB-CG1 4.09Å
295D98.8Very high97.9Very high0 Ų019 Ų190%010%0.097CC..EExtended strand (participates in β ladder)trans-91.580.4-178.4-174.417.7000108.2F278 N279 V293 N298 H299 L300 R302F278-D295 HydrophobicContact CD1-CB 4.3Å; N279-D295 PolarHBondContact N-OD1 3.48Å; V293-D295 PolarHBondContact O-N 3.43Å; D295-N298 VanDerWaalsContact CG-ND2 3.27Å; D295-N298 PolarHBondContact O-N 3.23Å; D295-N298 PolarHBondContact OD1-ND2 3.27Å; D295-N298 PolarHBondContact OD2-ND2 3.18Å; D295-H299 PolarHBondContact O-N 3.32Å; D295-H299 VanDerWaalsContact O-N 3.1Å; D295-L300 HydrophobicContact CB-CB 4.21Å; D295-L300 PolarHBondContact N-O 2.98Å; D295-L300 PolarHBondContact O-N 3.4Å; D295-L300 VanDerWaalsContact O-N 3.13Å; D295-R302 HydrophobicContact CB-CG 3.54Å; D295-R302 IonicContact OD2-CZ 3.79Å; D295-R302 IonicContact OD2-NH1 2.73Å; D295-R302 PolarHBondContact OD2-NH1 3.08Å
296T98.6Very high97.8Very high2 Ų219.3 Ų19.31%0.01210%0.097CC..G310 helixtrans-62-50.6-154.4-55.30000113.5Q282 A294 N298 H299 P338 W339Q282-T296 VanDerWaalsContact CB-OG1 3.28Å; Q282-T296 WeakPolarHBondContact CB-OG1 3.5Å; Q282-T296 HydrophobicContact CG-CG2 4.32Å; Q282-T296 WeakPolarHBondContact CG-OG1 3.28Å; A294-T296 PolarHBondContact O-N 3.46Å; A294-T296 PolarHBondContact O-OG1 3.5Å; T296-N298 VanDerWaalsContact C-N 3.27Å; T296-N298 PolarHBondContact O-N 3.45Å; T296-H299 WeakPolarHBondContact O-CA 3.16Å; T296-H299 PolarHBondContact O-N 3.3Å; T296-P338 WeakPolarHBondContact CB-O 3.43Å; T296-P338 WeakPolarHBondContact CG2-O 3.44Å; T296-P338 PolarHBondContact OG1-O 2.99Å; T296-W339 HydrophobicContact CG2-CE3 3.83Å; T296-W339 HydrophobicContact CG2-CZ3 4.08Å
297E97.3Very high97.7Very high38 Ų3823.9 Ų23.918%0.17813%0.126CC..G310 helixtrans-78.6-11-178.1-66.5-6715600112.9N279 H299N279-E297 HydrophobicContact CB-CB 4.06Å; N279-E297 VanDerWaalsContact CG-CB 3.47Å; N279-E297 VanDerWaalsContact ND2-CB 3.35Å; N279-E297 WeakPolarHBondContact ND2-CB 3.43Å; N279-E297 PolarHBondContact ND2-O 3.36Å; N279-E297 WeakPolarHBondContact O-CB 3.43Å; N279-E297 PolarHBondContact O-N 2.91Å; E297-H299 VanDerWaalsContact C-N 3.34Å
298N98.3Very high97.7Very high13 Ų1325.8 Ų25.87%0.0714%0.136CC..G310 helixtrans-86.8-12.2165-77.5-36.8000112.1G267 N279 D295 T296 L300 G318G267-N298 PolarHBondContact O-ND2 3.01Å; N279-N298 HydrophobicContact CB-CB 4.4Å; N279-N298 VanDerWaalsContact CB-ND2 3.31Å; N279-N298 WeakPolarHBondContact CB-ND2 3.33Å; N279-N298 WeakPolarHBondContact CB-OD1 3.1Å; N279-N298 PolarHBondContact N-ND2 3.06Å; D295-N298 VanDerWaalsContact CG-ND2 3.27Å; D295-N298 PolarHBondContact O-N 3.23Å; D295-N298 PolarHBondContact OD1-ND2 3.27Å; D295-N298 PolarHBondContact OD2-ND2 3.18Å; T296-N298 VanDerWaalsContact C-N 3.27Å; T296-N298 PolarHBondContact O-N 3.45Å; N298-L300 VanDerWaalsContact C-N 3.28Å; N298-L300 HydrophobicContact CB-CB 4.23Å; N298-L300 HydrophobicContact CB-CD1 3.9Å; N298-L300 HydrophobicContact CB-CG 3.85Å; N298-L300 PolarHBondContact O-N 3.39Å; N298-G318 CarbonylContact O-C 3.5Å; N298-G318 VanDerWaalsContact O-C 3.25Å; N298-G318 WeakPolarHBondContact O-CA 3.49Å
299H98.6Very high97.9Very high17 Ų1726 Ų268%0.07914%0.138CC..THydrogen-bonded Turntrans51.249.2-168.4-37.1-87.3000111.5D295 T296 E297 G316 Q320 I335 S337D295-H299 PolarHBondContact O-N 3.32Å; D295-H299 VanDerWaalsContact O-N 3.1Å; T296-H299 WeakPolarHBondContact O-CA 3.16Å; T296-H299 PolarHBondContact O-N 3.3Å; E297-H299 VanDerWaalsContact C-N 3.34Å; H299-G316 WeakPolarHBondContact O-CA 3.4Å; H299-Q320 VanDerWaalsContact CD2-CA 3.48Å; H299-Q320 WeakPolarHBondContact CD2-CA 3.12Å; H299-Q320 PolarHBondContact CD2-N 3.17Å; H299-Q320 WeakPolarHBondContact NE2-CA 3.45Å; H299-Q320 WeakPolarHBondContact NE2-CB 3.48Å; H299-Q320 PolarHBondContact NE2-N 2.73Å; H299-I335 HydrophobicContact CB-CG1 4.39Å; H299-I335 WeakPolarHBondContact CB-O 3.36Å; H299-I335 WeakPolarHBondContact O-CD1 3.4Å; H299-I335 WeakPolarHBondContact O-CG1 3.43Å; H299-S337 PolarHBondContact CE1-OG 2.8Å; H299-S337 PolarHBondContact ND1-N 3.2Å; H299-S337 VanDerWaalsContact ND1-N 3.15Å; H299-S337 PolarHBondContact ND1-OG 3.02Å; H299-S337 VanDerWaalsContact ND1-OG 3.13Å
300L98.9Very high98.1Very high7 Ų729.6 Ų29.64%0.03715%0.147CC..EExtended strand (participates in β ladder)trans-125.7152.7-179.7-64.2179.3000111.7R268 D295 N298 R302 T313 A315 G316 G318R268-L300 HydrophobicContact CB-CD1 4.27Å; D295-L300 HydrophobicContact CB-CB 4.21Å; D295-L300 PolarHBondContact N-O 2.98Å; D295-L300 PolarHBondContact O-N 3.4Å; D295-L300 VanDerWaalsContact O-N 3.13Å; N298-L300 VanDerWaalsContact C-N 3.28Å; N298-L300 HydrophobicContact CB-CB 4.23Å; N298-L300 HydrophobicContact CB-CD1 3.9Å; N298-L300 HydrophobicContact CB-CG 3.85Å; N298-L300 PolarHBondContact O-N 3.39Å; L300-R302 HydrophobicContact CB-CG 4.34Å; L300-T313 HydrophobicContact CB-CG2 4.43Å; L300-T313 HydrophobicContact CD1-CG2 4.21Å; L300-T313 HydrophobicContact CD2-CG2 3.79Å; L300-T313 HydrophobicContact CG-CG2 4.36Å; L300-A315 CarbonylContact C-O 3.54Å; L300-A315 WeakPolarHBondContact CA-O 3.33Å; L300-G316 VanDerWaalsContact CD2-O 3.29Å; L300-G316 WeakPolarHBondContact CD2-O 3.17Å; L300-G318 VanDerWaalsContact CD2-N 3.31Å
301I98.9Very high98.1Very high0 Ų028.2 Ų28.20%014%0.139CC..EExtended strand (participates in β ladder)trans-104.4123159.9-55.6-58.3000107.7V293 A294 L314 A315 I335 P338 V341 L354 I356 L367V293-I301 CarbonylContact O-C 3.46Å; V293-I301 WeakPolarHBondContact O-CA 3.48Å; A294-I301 HydrophobicContact CB-CD1 4.42Å; I301-L314 HydrophobicContact CG2-CB 4.39Å; I301-L314 PolarHBondContact O-N 2.79Å; I301-A315 HydrophobicContact CB-CB 4.03Å; I301-A315 HydrophobicContact CG1-CB 4.05Å; I301-A315 PolarHBondContact N-O 2.88Å; I301-A315 PolarHBondContact O-N 3.01Å; I301-I335 HydrophobicContact CD1-CD1 4.29Å; I301-I335 HydrophobicContact CG1-CD1 3.87Å; I301-P338 HydrophobicContact CD1-CB 3.54Å; I301-P338 HydrophobicContact CD1-CG 3.81Å; I301-V341 HydrophobicContact CD1-CG1 4.08Å; I301-L354 HydrophobicContact CG2-CD2 3.67Å; I301-I356 HydrophobicContact CD1-CD1 4.07Å; I301-I356 HydrophobicContact CD1-CG1 4.25Å; I301-I356 HydrophobicContact CD1-CG2 4.05Å; I301-I356 HydrophobicContact CG1-CD1 3.89Å; I301-L367 HydrophobicContact CB-CD2 4.44Å; I301-L367 HydrophobicContact CG2-CD2 4.04Å
302R98.9Very high98.1Very high0 Ų030.6 Ų30.60%016%0.155CC..EExtended strand (participates in β ladder)trans-112.7150.7-177.6-42.4-68.3-69.9-79.6-3.8110.2R268 Q269 D270 S277 F278 Y292 V293 D295 L300 V311 S312 T313R268-R302 PolarHBondContact O-NH2 3.38Å; Q269-R302 VanDerWaalsContact C-NH2 3.28Å; Q269-R302 PolarHBondContact O-NH2 2.98Å; D270-R302 IonicContact OD1-CZ 3.14Å; D270-R302 IonicContact OD1-NE 2.88Å; D270-R302 PolarHBondContact OD1-NE 2.74Å; D270-R302 IonicContact OD1-NH2 2.69Å; D270-R302 PolarHBondContact OD1-NH2 3.2Å; S277-R302 PolarHBondContact O-NH1 3.19Å; F278-R302 HydrophobicContact CD1-CG 4.13Å; F278-R302 HydrophobicContact CE1-CB 3.93Å; F278-R302 HydrophobicContact CE1-CG 3.93Å; Y292-R302 CarbonylContact C-O 3.58Å; Y292-R302 WeakPolarHBondContact CA-O 3.46Å; V293-R302 HydrophobicContact CB-CB 4.2Å; V293-R302 PolarHBondContact N-O 3.42Å; V293-R302 PolarHBondContact O-N 2.84Å; D295-R302 HydrophobicContact CB-CG 3.54Å; D295-R302 IonicContact OD2-CZ 3.79Å; D295-R302 IonicContact OD2-NH1 2.73Å; D295-R302 PolarHBondContact OD2-NH1 3.08Å; L300-R302 HydrophobicContact CB-CG 4.34Å; R302-V311 HydrophobicContact CB-CG1 4.4Å; R302-S312 WeakPolarHBondContact CA-O 3.36Å; R302-T313 PolarHBondContact NE-OG1 3.5Å; R302-T313 VanDerWaalsContact NE-OG1 3.16Å
303K98.8Very high98.1Very high48 Ų4830.4 Ų30.421%0.20916%0.158CC..EExtended strand (participates in β ladder)trans-115.7127.3171-178-167.1170.3-157.50108.5V290 V291 Y292 D305 V311 S312 L314V290-K303 HydrophobicContact CG1-CD 4.17Å; V290-K303 VanDerWaalsContact CG1-CE 3.48Å; V290-K303 HydrophobicContact CG1-CG 3.74Å; V291-K303 CarbonylContact O-C 3.22Å; V291-K303 WeakPolarHBondContact O-CA 3.47Å; Y292-K303 HydrophobicContact CE1-CG 4.42Å; K303-D305 IonicContact NZ-OD2 2.72Å; K303-D305 PolarHBondContact NZ-OD2 3.07Å; K303-V311 CarbonylContact O-C 3.56Å; K303-V311 VanDerWaalsContact O-CA 3.26Å; K303-V311 WeakPolarHBondContact O-CA 3.35Å; K303-S312 PolarHBondContact N-O 3.41Å; K303-S312 PolarHBondContact O-N 3.29Å; K303-L314 HydrophobicContact CB-CD1 3.83Å; K303-L314 HydrophobicContact CB-CD2 4Å; K303-L314 HydrophobicContact CB-CG 3.79Å; K303-L314 HydrophobicContact CD-CD2 4.47Å
304V98.8Very high98.1Very high1 Ų132.3 Ų32.31%0.00617%0.168CC..EExtended strand (participates in β ladder)trans-104.1118.6167.6-1740000107.8V261 L273 F278 V290 V291 V293 L306 V311V261-V304 HydrophobicContact CG1-CG1 4.28Å; V261-V304 HydrophobicContact CG2-CG1 4.05Å; L273-V304 HydrophobicContact CD2-CG1 3.75Å; F278-V304 HydrophobicContact CZ-CG2 4.06Å; V290-V304 WeakPolarHBondContact CA-O 3.29Å; V291-V304 HydrophobicContact CB-CB 4.09Å; V291-V304 HydrophobicContact CB-CG2 4.49Å; V291-V304 PolarHBondContact N-O 2.85Å; V291-V304 PolarHBondContact O-N 3.4Å; V293-V304 HydrophobicContact CG2-CG2 4.06Å; V304-L306 HydrophobicContact CG1-CD2 3.8Å; V304-V311 HydrophobicContact CG1-CG2 4.32Å; V304-V311 HydrophobicContact CG2-CG2 4.1Å
305D98.3Very high98.1Very high17 Ų1732.3 Ų32.39%0.09117%0.168CC..EExtended strand (participates in β ladder)trans-104.3104.2174.8-164.7-54.7000108.5K303 V307 Q308 G309 R310K303-D305 IonicContact NZ-OD2 2.72Å; K303-D305 PolarHBondContact NZ-OD2 3.07Å; D305-V307 VanDerWaalsContact C-N 3.32Å; D305-V307 PolarHBondContact O-N 3.43Å; D305-V307 PolarHBondContact OD1-N 2.78Å; D305-Q308 HydrophobicContact CB-CB 4.17Å; D305-Q308 WeakPolarHBondContact OD1-CB 3.29Å; D305-Q308 WeakPolarHBondContact OD1-CG 3.26Å; D305-Q308 PolarHBondContact OD1-N 2.89Å; D305-G309 WeakPolarHBondContact O-CA 3.38Å; D305-G309 PolarHBondContact O-N 2.77Å; D305-R310 PolarHBondContact N-O 3.38Å; D305-R310 PolarHBondContact O-N 3.03Å
306L96.1Very high98.1Very high16 Ų1632.4 Ų32.48%0.08417%0.169CC..THydrogen-bonded Turntrans-74.3-23.4-173.5-57.7172.7000112.5V249 H259 L273 D289 V291 V304V249-L306 HydrophobicContact CG1-CD1 4.15Å; V249-L306 HydrophobicContact CG2-CD1 4.15Å; V249-L306 HydrophobicContact CG2-CD2 4.27Å; H259-L306 HydrophobicContact CB-CD2 4.22Å; L273-L306 HydrophobicContact CD1-CD2 4.47Å; D289-L306 HydrophobicContact CB-CB 4.14Å; D289-L306 VanDerWaalsContact O-CB 3.31Å; D289-L306 WeakPolarHBondContact O-CB 3.34Å; D289-L306 WeakPolarHBondContact O-CG 3.49Å; D289-L306 PolarHBondContact O-N 2.67Å; V291-L306 HydrophobicContact CG2-CD1 4.44Å; V304-L306 HydrophobicContact CG1-CD2 3.8Å
307V95.1Very high98.1Very high110 Ų11035.3 Ų35.367%0.66719%0.186SC*.THydrogen-bonded Turntrans-77.1-46.5175.8170.80000110.3D289 D305 G309D289-V307 HydrophobicContact CB-CG2 3.61Å; D289-V307 WeakPolarHBondContact OD2-CG2 3.18Å; D305-V307 VanDerWaalsContact C-N 3.32Å; D305-V307 PolarHBondContact O-N 3.43Å; D305-V307 PolarHBondContact OD1-N 2.78Å; V307-G309 VanDerWaalsContact C-N 3.26Å
308Q95.9Very high98.1Very high134 Ų13434 Ų3463%0.62618%0.183SC*.THydrogen-bonded Turntrans-76.5-18.3177.4-63.7-176.8900112.5D305 R310D305-Q308 HydrophobicContact CB-CB 4.17Å; D305-Q308 WeakPolarHBondContact OD1-CB 3.29Å; D305-Q308 WeakPolarHBondContact OD1-CG 3.26Å; D305-Q308 PolarHBondContact OD1-N 2.89Å; Q308-R310 HydrophobicContact CB-CG 4.49Å
309G96.9Very high97.9Very high21 Ų2137.3 Ų37.322%0.21620%0.204CC..THydrogen-bonded Turntrans69.835.5-176.900000112.7D272 L273 D305 V307D272-G309 WeakPolarHBondContact CA-O 3.07Å; L273-G309 VanDerWaalsContact CG-C 3.5Å; L273-G309 WeakPolarHBondContact CG-O 3.25Å; L273-G309 PolarHBondContact N-O 3.18Å; L273-G309 VanDerWaalsContact N-O 3.08Å; D305-G309 WeakPolarHBondContact O-CA 3.38Å; D305-G309 PolarHBondContact O-N 2.77Å; V307-G309 VanDerWaalsContact C-N 3.26Å
310R98Very high97.8Very high136 Ų13639.5 Ų39.551%0.51321%0.214SC..EExtended strand (participates in β ladder)trans-133.2148.4-172.6-65-169.770.2-172-0.2114G271 D305 Q308G271-R310 CarbonylContact O-C 3.28Å; G271-R310 VanDerWaalsContact O-CA 3.26Å; G271-R310 WeakPolarHBondContact O-CA 3.28Å; D305-R310 PolarHBondContact N-O 3.38Å; D305-R310 PolarHBondContact O-N 3.03Å; Q308-R310 HydrophobicContact CB-CG 4.49Å
311V98.8Very high97.7Very high1 Ų139.4 Ų39.41%0.00621%0.214CC..EExtended strand (participates in β ladder)trans-110.6136.1169-174.50000109.7V261 D270 G271 L273 A276 F278 R302 K303 V304V261-V311 HydrophobicContact CG1-CG2 3.53Å; D270-V311 WeakPolarHBondContact CB-O 3.44Å; G271-V311 PolarHBondContact N-O 2.87Å; G271-V311 PolarHBondContact O-N 2.83Å; L273-V311 HydrophobicContact CD2-CG2 3.98Å; A276-V311 HydrophobicContact CB-CB 3.59Å; A276-V311 HydrophobicContact CB-CG1 4.18Å; A276-V311 HydrophobicContact CB-CG2 3.37Å; F278-V311 HydrophobicContact CE1-CG1 4.26Å; F278-V311 HydrophobicContact CZ-CG1 4.06Å; F278-V311 HydrophobicContact CZ-CG2 4.4Å; R302-V311 HydrophobicContact CB-CG1 4.4Å; K303-V311 CarbonylContact O-C 3.56Å; K303-V311 VanDerWaalsContact O-CA 3.26Å; K303-V311 WeakPolarHBondContact O-CA 3.35Å; V304-V311 HydrophobicContact CG1-CG2 4.32Å; V304-V311 HydrophobicContact CG2-CG2 4.1Å
312S98.6Very high97.6Very high49 Ų4945 Ų4534%0.34325%0.249SC..EExtended strand (participates in β ladder)trans-139.2146.417661.40000111.9D270 R302 K303D270-S312 VanDerWaalsContact OD1-C 3.27Å; D270-S312 WeakPolarHBondContact OD1-CA 3.15Å; R302-S312 WeakPolarHBondContact CA-O 3.36Å; K303-S312 PolarHBondContact N-O 3.41Å; K303-S312 PolarHBondContact O-N 3.29Å
313T98.8Very high97.5Very high29 Ų2947.6 Ų47.618%0.17826%0.263CS..EExtended strand (participates in β ladder)trans-79.9125.8172.6-56.30000110.9D270 L300 R302D270-T313 VanDerWaalsContact CG-N 3.32Å; D270-T313 VanDerWaalsContact CG-OG1 3.31Å; D270-T313 PolarHBondContact OD1-N 2.98Å; D270-T313 VanDerWaalsContact OD1-N 3.08Å; D270-T313 PolarHBondContact OD1-OG1 3.11Å; D270-T313 VanDerWaalsContact OD1-OG1 3.1Å; D270-T313 WeakPolarHBondContact OD2-CB 3.42Å; D270-T313 PolarHBondContact OD2-N 2.78Å; D270-T313 PolarHBondContact OD2-OG1 2.75Å; L300-T313 HydrophobicContact CB-CG2 4.43Å; L300-T313 HydrophobicContact CD1-CG2 4.21Å; L300-T313 HydrophobicContact CD2-CG2 3.79Å; L300-T313 HydrophobicContact CG-CG2 4.36Å; R302-T313 PolarHBondContact NE-OG1 3.5Å; R302-T313 VanDerWaalsContact NE-OG1 3.16Å
314L98.8Very high97.5Very high40 Ų4050 Ų5021%0.20927%0.273CS..EExtended strand (participates in β ladder)trans-98.5-35.8176.9-60.8-174.7000113.1Y292 I301 K303 G330 P331 L367 L369Y292-L314 HydrophobicContact CD1-CD1 3.73Å; Y292-L314 HydrophobicContact CE1-CD1 3.72Å; I301-L314 HydrophobicContact CG2-CB 4.39Å; I301-L314 PolarHBondContact O-N 2.79Å; K303-L314 HydrophobicContact CB-CD1 3.83Å; K303-L314 HydrophobicContact CB-CD2 4Å; K303-L314 HydrophobicContact CB-CG 3.79Å; K303-L314 HydrophobicContact CD-CD2 4.47Å; L314-G330 CarbonylContact O-C 3.58Å; L314-G330 VanDerWaalsContact O-C 3.32Å; L314-G330 WeakPolarHBondContact O-CA 3.4Å; L314-P331 WeakPolarHBondContact O-CD 3.42Å; L314-L367 HydrophobicContact CB-CD2 3.78Å; L314-L367 HydrophobicContact CD1-CD2 4.17Å; L314-L369 HydrophobicContact CD1-CD2 4.22Å
315A98.8Very high97.3Very high0 Ų055.1 Ų55.10%030%0.297CS..EExtended strand (participates in β ladder)trans-149157.9178.600000112.6L300 I301 G330 L367 C387L300-A315 CarbonylContact C-O 3.54Å; L300-A315 WeakPolarHBondContact CA-O 3.33Å; I301-A315 HydrophobicContact CB-CB 4.03Å; I301-A315 HydrophobicContact CG1-CB 4.05Å; I301-A315 PolarHBondContact N-O 2.88Å; I301-A315 PolarHBondContact O-N 3.01Å; A315-G330 VanDerWaalsContact CA-C 3.48Å; A315-G330 WeakPolarHBondContact CA-O 3.41Å; A315-L367 HydrophobicContact CB-CD1 4.19Å; A315-L367 HydrophobicContact CB-CD2 4.12Å; A315-C387 HydrophobicContact CB-CB 4.36Å
316G98.6Very high97.2Very high2 Ų255.4 Ų55.42%0.02130%0.304CS..  trans96.3152.8-17800000113.3H299 L300 G330 Q333H299-G316 WeakPolarHBondContact O-CA 3.4Å; L300-G316 VanDerWaalsContact CD2-O 3.29Å; L300-G316 WeakPolarHBondContact CD2-O 3.17Å; G316-G330 PolarHBondContact N-O 2.72Å; G316-Q333 WeakPolarHBondContact CA-O 3.28Å; G316-Q333 PolarHBondContact N-O 3.13Å
317V98.3Very high97.2Very high62 Ų6256.6 Ų56.638%0.37632%0.321SS..  trans-103.3-1.6-178.7-60.70000113.2P334V317-P334 HydrophobicContact CG1-CG 4.2Å; V317-P334 HydrophobicContact CG2-CB 4.08Å; V317-P334 HydrophobicContact CG2-CG 4.29Å
318G97.1Very high97.3Very high11 Ų1153 Ų5311%0.11330%0.302CS..SBendtrans88.214.2177.200000115R268 N298 L300R268-G318 PolarHBondContact NH1-O 3.26Å; N298-G318 CarbonylContact O-C 3.5Å; N298-G318 VanDerWaalsContact O-C 3.25Å; N298-G318 WeakPolarHBondContact O-CA 3.49Å; L300-G318 VanDerWaalsContact CD2-N 3.31Å
319T95.5Very high97.4Very high83 Ų8350.7 Ų50.751%0.50929%0.293SS..SBendtrans-148.2158.2175.557.30000109.5G321T319-G321 PolarHBondContact O-N 3.33Å
320Q96.6Very high97.3Very high63 Ų6349.8 Ų49.829%0.29428%0.283SS..  trans-57.3123.3-178.4-168.1-171.7-2.600111.5H94 E180 H299 S336H94-Q320 PolarHBondContact CE1-NE2 3.26Å; H94-Q320 VanDerWaalsContact CG-NE2 3.3Å; H94-Q320 PolarHBondContact ND1-NE2 3.14Å; E180-Q320 PolarHBondContact OE2-NE2 2.97Å; H299-Q320 VanDerWaalsContact CD2-CA 3.48Å; H299-Q320 WeakPolarHBondContact CD2-CA 3.12Å; H299-Q320 PolarHBondContact CD2-N 3.17Å; H299-Q320 WeakPolarHBondContact NE2-CA 3.45Å; H299-Q320 WeakPolarHBondContact NE2-CB 3.48Å; H299-Q320 PolarHBondContact NE2-N 2.73Å; Q320-S336 WeakPolarHBondContact CG-OG 3.45Å
321G96.7Very high97.2Very high4 Ų447.1 Ų47.14%0.04128%0.283CS..  trans-89.4149.9173.800000112.7T319 I335 S336T319-G321 PolarHBondContact O-N 3.33Å; G321-I335 WeakPolarHBondContact CA-O 3.37Å; G321-I335 PolarHBondContact N-O 2.87Å; G321-S336 WeakPolarHBondContact O-CB 3.22Å; G321-S336 PolarHBondContact O-OG 3.39Å; G321-S336 VanDerWaalsContact O-OG 3.13Å
322T96.1Very high97.2Very high119 Ų11953.9 Ų53.973%0.7332%0.315SS*.  trans-115.44.4171560000112.7K324T322-K324 PolarHBondContact O-N 3.06Å
323D97.7Very high97.2Very high54 Ų5451.6 Ų51.629%0.28930%0.299SS..  trans-66.6128.7176-172.2-9.4000110.4E325 G326 Q333 W365D323-E325 PolarHBondContact OD1-N 2.9Å; D323-G326 PolarHBondContact OD1-N 2.59Å; D323-G326 WeakPolarHBondContact OD2-CA 3.3Å; D323-G326 PolarHBondContact OD2-N 2.77Å; D323-Q333 PolarHBondContact OD2-NE2 2.77Å; D323-W365 WeakPolarHBondContact O-CZ2 3.22Å
324K97.4Very high97.2Very high98 Ų9852.3 Ų52.343%0.42630%0.304SS..SBendtrans-109.60.1-178.6-59-172.3-179.5-162.20113T322 Q363 R389 G394T322-K324 PolarHBondContact O-N 3.06Å; K324-Q363 PolarHBondContact O-NE2 3.23Å; K324-R389 WeakPolarHBondContact O-CD 3.27Å; K324-R389 PolarHBondContact O-NH1 3.31Å; K324-G394 PolarHBondContact NZ-O 2.86Å
325E96.4Very high97.2Very high108 Ų10850.5 Ų50.551%0.50530%0.295SS..SBendtrans-115.2-54.1-175.5-62-68.4136.400110.5D323 V388 R389D323-E325 PolarHBondContact OD1-N 2.9Å; E325-V388 WeakPolarHBondContact O-CG2 3.49Å; E325-R389 WeakPolarHBondContact O-CB 3.35Å; E325-R389 PolarHBondContact O-N 2.67Å; E325-R389 IonicContact OE1-CZ 2.95Å; E325-R389 IonicContact OE1-NH1 3.51Å; E325-R389 PolarHBondContact OE1-NH1 3.41Å; E325-R389 IonicContact OE1-NH2 2.79Å; E325-R389 IonicContact OE2-CZ 3.3Å; E325-R389 VanDerWaalsContact OE2-CZ 3.26Å; E325-R389 IonicContact OE2-NH1 3.37Å; E325-R389 PolarHBondContact OE2-NH1 3.21Å; E325-R389 VanDerWaalsContact OE2-NH1 3.12Å; E325-R389 IonicContact OE2-NH2 3.93Å; E325-R389 PolarHBondContact OE2-NH2 2.79Å
326G96.2Very high97.1Very high24 Ų2450.6 Ų50.625%0.24730%0.295CS..EExtended strand (participates in β ladder)trans69.2-161.5-173.600000114.7D323D323-G326 PolarHBondContact OD1-N 2.59Å; D323-G326 WeakPolarHBondContact OD2-CA 3.3Å; D323-G326 PolarHBondContact OD2-N 2.77Å
327G95Very high97.1Very high41 Ų4150.5 Ų50.542%0.42329%0.294SS..EExtended strand (participates in β ladder)trans116-4.9-179.200000114.4Q333 C387G327-Q333 VanDerWaalsContact N-OE1 3.09Å; G327-C387 WeakPolarHBondContact CA-O 3.39Å; G327-C387 PolarHBondContact N-O 2.81Å
328A97.3Very high97.2Very high34 Ų3447.6 Ų47.628%0.28128%0.276SS..EExtended strand (participates in β ladder)trans-75.2167172.100000111.6G330 Q332 Q333 C387A328-G330 PolarHBondContact O-N 3.23Å; A328-Q332 HydrophobicContact CB-CB 4.49Å; A328-Q333 HydrophobicContact CB-CB 4.03Å; A328-Q333 VanDerWaalsContact CB-OE1 3.29Å; A328-C387 PolarHBondContact O-N 2.88Å
329M97.2Very high97.2Very high86 Ų8647.6 Ų47.642%0.42427%0.273SS..EExtended strand (participates in β ladder)trans-81.6112-179.2-64.1-64.2-66.900110.3Q332 A384 G385M329-Q332 WeakPolarHBondContact O-CB 3.39Å; M329-Q332 PolarHBondContact O-N 3.4Å; M329-A384 WeakPolarHBondContact CE-O 3.18Å; M329-G385 CarbonylContact C-O 3.58Å
330G95.4Very high97.4Very high2 Ų244.3 Ų44.32%0.02125%0.252CS..G310 helixtrans37.3-105.6163.100000114.4L314 A315 G316 A328 Q332 Q333 G385L314-G330 CarbonylContact O-C 3.58Å; L314-G330 VanDerWaalsContact O-C 3.32Å; L314-G330 WeakPolarHBondContact O-CA 3.4Å; A315-G330 VanDerWaalsContact CA-C 3.48Å; A315-G330 WeakPolarHBondContact CA-O 3.41Å; G316-G330 PolarHBondContact N-O 2.72Å; A328-G330 PolarHBondContact O-N 3.23Å; G330-Q332 PolarHBondContact O-N 3.31Å; G330-Q333 WeakPolarHBondContact O-CB 3.39Å; G330-Q333 PolarHBondContact O-N 2.89Å; G330-G385 WeakPolarHBondContact CA-O 3.14Å; G330-G385 PolarHBondContact N-O 3.31Å
331P96.4Very high97.5Very high79 Ų7941.5 Ų41.551%0.51324%0.24SC..G310 helixtrans-62.4-9.3-176.5-23.334.8000115.9L314L314-P331 WeakPolarHBondContact O-CD 3.42Å
332Q98Very high97.6Very high143 Ų14342.7 Ų42.767%0.66825%0.246SC*.G310 helixtrans-95.2-12.5175.9-59.9172.71.500112.5A328 M329 G330 P334A328-Q332 HydrophobicContact CB-CB 4.49Å; M329-Q332 WeakPolarHBondContact O-CB 3.39Å; M329-Q332 PolarHBondContact O-N 3.4Å; G330-Q332 PolarHBondContact O-N 3.31Å; Q332-P334 VanDerWaalsContact O-CD 3.31Å; Q332-P334 WeakPolarHBondContact O-CD 3.49Å
333Q98.5Very high97.7Very high2 Ų237.9 Ų37.91%0.00922%0.216CC..SBendtrans-87.2115.2-178.6-18059.660.900109.8G316 D323 G327 A328 G330 I335 W365 C387G316-Q333 WeakPolarHBondContact CA-O 3.28Å; G316-Q333 PolarHBondContact N-O 3.13Å; D323-Q333 PolarHBondContact OD2-NE2 2.77Å; G327-Q333 VanDerWaalsContact N-OE1 3.09Å; A328-Q333 HydrophobicContact CB-CB 4.03Å; A328-Q333 VanDerWaalsContact CB-OE1 3.29Å; G330-Q333 WeakPolarHBondContact O-CB 3.39Å; G330-Q333 PolarHBondContact O-N 2.89Å; Q333-I335 HydrophobicContact CG-CG2 4.12Å; Q333-W365 HydrophobicContact CG-CZ3 3.91Å; Q333-C387 HydrophobicContact CB-CB 3.97Å; Q333-C387 HydrophobicContact CG-CB 3.85Å; Q333-C387 PolarHBondContact OE1-O 3.47Å
334P98.5Very high97.6Very high43 Ų4335.3 Ų35.328%0.27920%0.202SC..  trans-64.5136.9167.9-17.632.4000110V317 Q332V317-P334 HydrophobicContact CG1-CG 4.2Å; V317-P334 HydrophobicContact CG2-CB 4.08Å; V317-P334 HydrophobicContact CG2-CG 4.29Å; Q332-P334 VanDerWaalsContact O-CD 3.31Å; Q332-P334 WeakPolarHBondContact O-CD 3.49Å
335I98.7Very high97.4Very high3 Ų333.5 Ų33.52%0.01520%0.199CC..  trans-133.4166.7175.464.1178.3000108.8H299 I301 G321 Q333 P338 M358 W365H299-I335 HydrophobicContact CB-CG1 4.39Å; H299-I335 WeakPolarHBondContact CB-O 3.36Å; H299-I335 WeakPolarHBondContact O-CD1 3.4Å; H299-I335 WeakPolarHBondContact O-CG1 3.43Å; I301-I335 HydrophobicContact CD1-CD1 4.29Å; I301-I335 HydrophobicContact CG1-CD1 3.87Å; G321-I335 WeakPolarHBondContact CA-O 3.37Å; G321-I335 PolarHBondContact N-O 2.87Å; Q333-I335 HydrophobicContact CG-CG2 4.12Å; I335-P338 HydrophobicContact CD1-CG 4Å; I335-M358 HydrophobicContact CB-CE 3.68Å; I335-M358 HydrophobicContact CB-SD 3.87Å; I335-M358 HydrophobicContact CD1-CE 4.42Å; I335-M358 HydrophobicContact CG2-CE 3.86Å; I335-W365 HydrophobicContact CG2-CE3 4.43Å; I335-W365 HydrophobicContact CG2-CZ3 4.32Å
336S98.6Very high97Very high2 Ų228.5 Ų28.51%0.01418%0.176CC..  trans-134.8100.8-171.8-157.10000111.5Q320 G321 M358 G360Q320-S336 WeakPolarHBondContact CG-OG 3.45Å; G321-S336 WeakPolarHBondContact O-CB 3.22Å; G321-S336 PolarHBondContact O-OG 3.39Å; G321-S336 VanDerWaalsContact O-OG 3.13Å; S336-M358 PolarHBondContact N-SD 3.22Å; S336-M358 VanDerWaalsContact N-SD 3.38Å; S336-M358 WeakPolarHBondContact O-CG 3.38Å; S336-G360 WeakPolarHBondContact O-CA 3.26Å; S336-G360 PolarHBondContact O-N 3.16Å
337S98.4Very high96.2Very high0 Ų029.3 Ų29.30%019%0.185CC..  trans54.263.7172.2-570000111.8H94 H299 W339 A359H94-S337 PolarHBondContact NE2-OG 3.3Å; H299-S337 PolarHBondContact CE1-OG 2.8Å; H299-S337 PolarHBondContact ND1-N 3.2Å; H299-S337 VanDerWaalsContact ND1-N 3.15Å; H299-S337 PolarHBondContact ND1-OG 3.02Å; H299-S337 VanDerWaalsContact ND1-OG 3.13Å; S337-W339 PolarHBondContact O-N 3.44Å; S337-A359 WeakPolarHBondContact O-CB 3.26Å; S337-A359 PolarHBondContact O-N 3.16Å
338P98.8Very high95.6Very high0 Ų030.8 Ų30.80%020%0.199CC..EExtended strand (participates in β ladder)trans-61.1127.6172.829.7-34.7000108.3A294 T296 I301 I335 I356 M358A294-P338 HydrophobicContact CB-CB 3.97Å; A294-P338 HydrophobicContact CB-CG 4.26Å; A294-P338 WeakPolarHBondContact CB-O 3.17Å; T296-P338 WeakPolarHBondContact CB-O 3.43Å; T296-P338 WeakPolarHBondContact CG2-O 3.44Å; T296-P338 PolarHBondContact OG1-O 2.99Å; I301-P338 HydrophobicContact CD1-CB 3.54Å; I301-P338 HydrophobicContact CD1-CG 3.81Å; I335-P338 HydrophobicContact CD1-CG 4Å; P338-I356 HydrophobicContact CB-CG2 3.68Å; P338-M358 HydrophobicContact CB-CE 4.43Å; P338-M358 HydrophobicContact CB-SD 4.11Å
339W98.8Very high95Very high12 Ų1231.1 Ų31.15%0.04520%0.202CC..EExtended strand (participates in β ladder)trans-112.4-34.1-169.9-155.9-73.1000113.1I90 M93 Q282 G283 T296 S337 A357 A359 S413I90-W339 HydrophobicContact CD1-CE3 4.13Å; I90-W339 HydrophobicContact CD1-CZ3 3.55Å; M93-W339 HydrophobicContact CE-CH2 3.89Å; M93-W339 HydrophobicContact CE-CZ3 4.27Å; M93-W339 HydrophobicContact SD-CH2 3.78Å; M93-W339 HydrophobicContact SD-CZ3 4.04Å; Q282-W339 VanDerWaalsContact CB-O 3.24Å; Q282-W339 WeakPolarHBondContact CB-O 3.28Å; Q282-W339 HydrophobicContact CG-CD2 4.4Å; G283-W339 WeakPolarHBondContact CA-O 3.42Å; G283-W339 PolarHBondContact N-O 3.02Å; T296-W339 HydrophobicContact CG2-CE3 3.83Å; T296-W339 HydrophobicContact CG2-CZ3 4.08Å; S337-W339 PolarHBondContact O-N 3.44Å; W339-A357 PolarHBondContact N-O 2.73Å; W339-A359 HydrophobicContact CB-CB 3.88Å; W339-A359 HydrophobicContact CD2-CB 4.26Å; W339-A359 HydrophobicContact CE3-CB 3.8Å; W339-A359 HydrophobicContact CG-CB 4.35Å; W339-S413 VanDerWaalsContact CD1-CB 3.46Å; W339-S413 VanDerWaalsContact CD1-O 3.26Å
340D98.9Very high94.6Very high14 Ų1434.3 Ų34.38%0.07522%0.216CC..EExtended strand (participates in β ladder)trans-140.5153.6173.1-153.57.9000112K227 G283 I356 A357 S413 G414 L415K227-D340 IonicContact NZ-OD2 2.73Å; G283-D340 WeakPolarHBondContact CA-OD1 3.22Å; D340-I356 WeakPolarHBondContact O-CA 3.5Å; D340-A357 HydrophobicContact CB-CB 4.1Å; D340-A357 PolarHBondContact O-N 3.24Å; D340-S413 WeakPolarHBondContact CB-O 3.33Å; D340-G414 VanDerWaalsContact OD2-CA 3.26Å; D340-G414 WeakPolarHBondContact OD2-CA 3.35Å; D340-L415 HydrophobicContact CB-CG 4.4Å; D340-L415 PolarHBondContact OD2-N 3.47Å
341V98.9Very high94.5Very high4 Ų436 Ų362%0.02423%0.225CC..EExtended strand (participates in β ladder)trans-137.1141.5177.1-71.10000111.2A285 A294 I301 L354 W355 I356A285-V341 HydrophobicContact CB-CG2 4.15Å; A294-V341 HydrophobicContact CB-CG1 4.09Å; I301-V341 HydrophobicContact CD1-CG1 4.08Å; V341-L354 HydrophobicContact CB-CD1 4.06Å; V341-L354 HydrophobicContact CB-CD2 4.09Å; V341-L354 HydrophobicContact CB-CG 4.05Å; V341-L354 HydrophobicContact CG1-CD2 3.89Å; V341-L354 HydrophobicContact CG1-CG 4.21Å; V341-W355 VanDerWaalsContact CA-O 3.24Å; V341-W355 WeakPolarHBondContact CA-O 3.28Å; V341-I356 HydrophobicContact CG1-CB 4.47Å; V341-I356 HydrophobicContact CG1-CG1 4.09Å; V341-I356 HydrophobicContact CG1-CG2 4.3Å
342T98.4Very high94.5Very high28 Ų2832.2 Ų32.217%0.17220%0.2CC..EExtended strand (participates in β ladder)trans-142.2142.3168.8-177.70000110.3W355 L415 L426T342-W355 HydrophobicContact CG2-CB 3.99Å; T342-W355 HydrophobicContact CG2-CG 4.48Å; T342-W355 PolarHBondContact N-O 3.22Å; T342-W355 PolarHBondContact O-N 3.05Å; T342-L415 HydrophobicContact CG2-CB 3.79Å; T342-L415 HydrophobicContact CG2-CD1 4.21Å; T342-L426 HydrophobicContact CG2-CD1 3.68Å
343L97.4Very high94.4Very high19 Ų1925.4 Ų25.410%0.09917%0.168CC..EExtended strand (participates in β ladder)trans-66.2152.8169.1-70.8169000109.9K287 Y292 D351 L354 L369 L417K287-L343 HydrophobicContact CB-CD1 3.54Å; K287-L343 HydrophobicContact CD-CD1 3.84Å; K287-L343 HydrophobicContact CG-CD1 4.31Å; Y292-L343 HydrophobicContact CD2-CD1 4.49Å; Y292-L343 HydrophobicContact CD2-CD2 4.15Å; Y292-L343 HydrophobicContact CD2-CG 4.41Å; Y292-L343 HydrophobicContact CE2-CD1 4.2Å; Y292-L343 HydrophobicContact CE2-CD2 3.8Å; Y292-L343 HydrophobicContact CE2-CG 4.34Å; L343-D351 HydrophobicContact CB-CB 4.34Å; L343-L354 HydrophobicContact CD2-CD1 3.94Å; L343-L354 HydrophobicContact CG-CD1 4.26Å; L343-L369 HydrophobicContact CD2-CD1 3.58Å; L343-L417 WeakPolarHBondContact O-CD2 3.36Å
344G95.7Very high94.4Very high0 Ų025.3 Ų25.30%017%0.168CC..EExtended strand (participates in β ladder)trans-173.5-172.5168.700000112D351 N352 V353G344-D351 CarbonylContact O-C 3.49Å; G344-D351 VanDerWaalsContact O-C 3.28Å; G344-D351 WeakPolarHBondContact O-CA 3.47Å; G344-N352 PolarHBondContact O-N 3.47Å; G344-V353 PolarHBondContact N-O 3.49Å; G344-V353 WeakPolarHBondContact O-CG1 3.11Å; G344-V353 PolarHBondContact O-N 2.95Å; G344-V353 VanDerWaalsContact O-N 3.11Å; G344-V353 VanDerWaalsContact O-O 3.09Å
345T93.6Very high94.4Very high60 Ų6023.3 Ų23.337%0.36816%0.155SC..  trans-116.9130.8-174.3-57.60000110.7A349 D351 N352T345-A349 WeakPolarHBondContact CG2-O 3.43Å; T345-D351 PolarHBondContact OG1-N 3.03Å; T345-D351 VanDerWaalsContact OG1-N 3.07Å; T345-N352 WeakPolarHBondContact CA-OD1 3.25Å
346A89.4Confident94.4Very high3 Ų323.2 Ų23.23%0.02515%0.154CC..SBendtrans-133.276.917500000109.7N352 V353 W355 F368 K373 L374A346-N352 PolarHBondContact N-OD1 3.08Å; A346-N352 PolarHBondContact O-ND2 3.41Å; A346-V353 HydrophobicContact CB-CB 4.16Å; A346-V353 HydrophobicContact CB-CG1 3.61Å; A346-W355 HydrophobicContact CB-CH2 3.63Å; A346-W355 HydrophobicContact CB-CZ2 3.84Å; A346-F368 HydrophobicContact CB-CE1 4.12Å; A346-F368 HydrophobicContact CB-CZ 4.42Å; A346-K373 CarbonylContact C-O 3.55Å; A346-K373 VanDerWaalsContact C-O 3.22Å; A346-K373 CarbonylContact O-C 3.22Å; A346-K373 PolarHBondContact O-N 2.71Å; A346-L374 HydrophobicContact CB-CD2 4.49Å
347G78.8Confident94.4Very high41 Ų4123.1 Ų23.142%0.42315%0.153SC..SBendtrans62.1125.9-17900000113.3N352 G372G347-N352 PolarHBondContact O-ND2 2.84Å; G347-G372 WeakPolarHBondContact O-CA 3.5Å
348G81.9Confident94.5Very high71 Ų7123.1 Ų23.173%0.73215%0.153SC*.SBendtrans104.9-138.8-176.400000111.7
349A83.9Confident94.5Very high41 Ų4123.1 Ų23.134%0.33915%0.153SC..SBendtrans-71.3155.7-176.100000112.7T345 N352 E370T345-A349 WeakPolarHBondContact CG2-O 3.43Å; A349-N352 HydrophobicContact CB-CB 4.35Å; A349-N352 VanDerWaalsContact O-CB 3.27Å; A349-N352 WeakPolarHBondContact O-CB 3.45Å; A349-N352 PolarHBondContact O-N 3.1Å; A349-N352 PolarHBondContact O-OD1 3.35Å; A349-E370 VanDerWaalsContact CB-OE2 3.3Å; A349-E370 WeakPolarHBondContact CB-OE2 3.35Å
350E90.6Very high94.4Very high154 Ų15422.8 Ų22.872%0.7215%0.154SC*.THydrogen-bonded Turntrans-63.6135.8174-175.4-179.3-176.200110.7N352E350-N352 PolarHBondContact O-N 3.08Å
351D93Very high94.4Very high37 Ų3722.5 Ų22.520%0.19815%0.153CC..THydrogen-bonded Turntrans58.831.1-178.5-64.3-26000114.4K287 L343 G344 T345 V353K287-D351 WeakPolarHBondContact CD-OD2 3.15Å; K287-D351 WeakPolarHBondContact CE-OD2 3.47Å; K287-D351 IonicContact NZ-OD2 3.14Å; K287-D351 PolarHBondContact NZ-OD2 3.4Å; L343-D351 HydrophobicContact CB-CB 4.34Å; G344-D351 CarbonylContact O-C 3.49Å; G344-D351 VanDerWaalsContact O-C 3.28Å; G344-D351 WeakPolarHBondContact O-CA 3.47Å; T345-D351 PolarHBondContact OG1-N 3.03Å; T345-D351 VanDerWaalsContact OG1-N 3.07Å; D351-V353 PolarHBondContact O-N 3.45Å
352N95.1Very high94.3Very high0 Ų023 Ų230%016%0.155CC..  trans-76.2-1.3179.773.6-32.4000115G344 T345 A346 G347 A349 E350 L369 E370 D371G344-N352 PolarHBondContact O-N 3.47Å; T345-N352 WeakPolarHBondContact CA-OD1 3.25Å; A346-N352 PolarHBondContact N-OD1 3.08Å; A346-N352 PolarHBondContact O-ND2 3.41Å; G347-N352 PolarHBondContact O-ND2 2.84Å; A349-N352 HydrophobicContact CB-CB 4.35Å; A349-N352 VanDerWaalsContact O-CB 3.27Å; A349-N352 WeakPolarHBondContact O-CB 3.45Å; A349-N352 PolarHBondContact O-N 3.1Å; A349-N352 PolarHBondContact O-OD1 3.35Å; E350-N352 PolarHBondContact O-N 3.08Å; N352-L369 PolarHBondContact O-N 2.97Å; N352-E370 HydrophobicContact CB-CB 4.04Å; N352-E370 PolarHBondContact O-N 3.32Å; N352-D371 PolarHBondContact ND2-O 2.88Å
353V96.8Very high94.4Very high0 Ų021.6 Ų21.60%015%0.147CC..EExtended strand (participates in β ladder)trans-137.5143.9179.665.10000111.4G344 A346 D351 W355 A366 L367G344-V353 PolarHBondContact N-O 3.49Å; G344-V353 WeakPolarHBondContact O-CG1 3.11Å; G344-V353 PolarHBondContact O-N 2.95Å; G344-V353 VanDerWaalsContact O-N 3.11Å; G344-V353 VanDerWaalsContact O-O 3.09Å; A346-V353 HydrophobicContact CB-CB 4.16Å; A346-V353 HydrophobicContact CB-CG1 3.61Å; D351-V353 PolarHBondContact O-N 3.45Å; V353-W355 HydrophobicContact CG1-CD2 4.12Å; V353-W355 HydrophobicContact CG1-CH2 3.99Å; V353-W355 HydrophobicContact CG1-CZ2 3.51Å; V353-W355 HydrophobicContact CG1-CZ3 4.45Å; V353-W355 HydrophobicContact CG2-CD2 4.42Å; V353-W355 HydrophobicContact CG2-CE3 4.17Å; V353-W355 HydrophobicContact CG2-CH2 4.42Å; V353-W355 HydrophobicContact CG2-CZ3 4.16Å; V353-A366 HydrophobicContact CG2-CB 3.8Å; V353-L367 WeakPolarHBondContact CA-O 3.49Å; V353-L367 WeakPolarHBondContact CG2-O 3.35Å
354L98.4Very high94.4Very high0 Ų020.7 Ų20.70%014%0.142CC..EExtended strand (participates in β ladder)trans-99.4115.7165-166.674000108.6A285 Y292 I301 V341 L343 L367A285-L354 HydrophobicContact CB-CD1 4.48Å; Y292-L354 HydrophobicContact CD1-CD1 4.39Å; Y292-L354 HydrophobicContact CD1-CD2 4.1Å; Y292-L354 HydrophobicContact CD2-CD1 4.29Å; Y292-L354 HydrophobicContact CG-CD1 3.95Å; Y292-L354 HydrophobicContact CG-CD2 4.22Å; I301-L354 HydrophobicContact CG2-CD2 3.67Å; V341-L354 HydrophobicContact CB-CD1 4.06Å; V341-L354 HydrophobicContact CB-CD2 4.09Å; V341-L354 HydrophobicContact CB-CG 4.05Å; V341-L354 HydrophobicContact CG1-CD2 3.89Å; V341-L354 HydrophobicContact CG1-CG 4.21Å; L343-L354 HydrophobicContact CD2-CD1 3.94Å; L343-L354 HydrophobicContact CG-CD1 4.26Å; L354-L367 HydrophobicContact CB-CB 4.33Å; L354-L367 PolarHBondContact N-O 3.32Å; L354-L367 PolarHBondContact O-N 2.83Å
355W98.7Very high94.6Very high1 Ų120.7 Ų20.70%0.00414%0.142CC..EExtended strand (participates in β ladder)trans-78.8136.7170.7-56.5118.1000109.5V341 T342 A346 V353 A366 L374 W390 L415 L426 L441V341-W355 VanDerWaalsContact CA-O 3.24Å; V341-W355 WeakPolarHBondContact CA-O 3.28Å; T342-W355 HydrophobicContact CG2-CB 3.99Å; T342-W355 HydrophobicContact CG2-CG 4.48Å; T342-W355 PolarHBondContact N-O 3.22Å; T342-W355 PolarHBondContact O-N 3.05Å; A346-W355 HydrophobicContact CB-CH2 3.63Å; A346-W355 HydrophobicContact CB-CZ2 3.84Å; V353-W355 HydrophobicContact CG1-CD2 4.12Å; V353-W355 HydrophobicContact CG1-CH2 3.99Å; V353-W355 HydrophobicContact CG1-CZ2 3.51Å; V353-W355 HydrophobicContact CG1-CZ3 4.45Å; V353-W355 HydrophobicContact CG2-CD2 4.42Å; V353-W355 HydrophobicContact CG2-CE3 4.17Å; V353-W355 HydrophobicContact CG2-CH2 4.42Å; V353-W355 HydrophobicContact CG2-CZ3 4.16Å; W355-A366 HydrophobicContact CE3-CB 3.9Å; W355-A366 HydrophobicContact CZ3-CB 3.66Å; W355-L374 HydrophobicContact CH2-CD2 3.87Å; W355-L374 HydrophobicContact CZ3-CD2 3.73Å; W355-W390 HydrophobicContact CD2-CE3 4.22Å; W355-W390 HydrophobicContact CD2-CZ3 4.16Å; W355-W390 HydrophobicContact CE3-CD2 4.35Å; W355-W390 AromaticContact CE3-CE3 3.49Å; W355-W390 HydrophobicContact CE3-CE3 3.49Å; W355-W390 VanDerWaalsContact CE3-CE3 3.49Å; W355-W390 AromaticContact CE3-CZ3 3.89Å; W355-W390 HydrophobicContact CE3-CZ3 3.89Å; W355-W390 HydrophobicContact CH2-CD2 4.06Å; W355-W390 AromaticContact CH2-CE3 3.7Å; W355-W390 HydrophobicContact CH2-CE3 3.7Å; W355-W390 HydrophobicContact CH2-CH2 4.26Å; W355-W390 AromaticContact CH2-CZ3 3.79Å; W355-W390 HydrophobicContact CH2-CZ3 3.79Å; W355-W390 HydrophobicContact CZ2-CE3 4.41Å; W355-W390 HydrophobicContact CZ2-CH2 4.49Å; W355-W390 HydrophobicContact CZ2-CZ3 4.09Å; W355-W390 HydrophobicContact CZ3-CB 4.41Å; W355-W390 AromaticContact CZ3-CD2 3.65Å; W355-W390 HydrophobicContact CZ3-CD2 3.65Å; W355-W390 AromaticContact CZ3-CE3 3.18Å; W355-W390 HydrophobicContact CZ3-CE3 3.18Å; W355-W390 HydrophobicContact CZ3-CG 4.17Å; W355-W390 AromaticContact CZ3-CZ3 3.7Å; W355-W390 HydrophobicContact CZ3-CZ3 3.7Å; W355-L415 HydrophobicContact CB-CD1 4.05Å; W355-L426 HydrophobicContact CB-CD2 4.01Å; W355-L426 HydrophobicContact CG-CD2 4.11Å; W355-L441 HydrophobicContact CZ2-CD2 4.03Å
356I98.9Very high94.8Very high0 Ų017.9 Ų17.90%012%0.124CC..EExtended strand (participates in β ladder)trans-127.4124.9-174.2-51.3162.5000108.8I301 P338 D340 V341 M358 I364 W365 L367I301-I356 HydrophobicContact CD1-CD1 4.07Å; I301-I356 HydrophobicContact CD1-CG1 4.25Å; I301-I356 HydrophobicContact CD1-CG2 4.05Å; I301-I356 HydrophobicContact CG1-CD1 3.89Å; P338-I356 HydrophobicContact CB-CG2 3.68Å; D340-I356 WeakPolarHBondContact O-CA 3.5Å; V341-I356 HydrophobicContact CG1-CB 4.47Å; V341-I356 HydrophobicContact CG1-CG1 4.09Å; V341-I356 HydrophobicContact CG1-CG2 4.3Å; I356-M358 HydrophobicContact CB-CE 4.4Å; I356-M358 HydrophobicContact CG2-CE 3.68Å; I356-M358 PolarHBondContact O-N 2.83Å; I356-I364 WeakPolarHBondContact O-CA 2.91Å; I356-W365 HydrophobicContact CB-CB 4.1Å; I356-W365 HydrophobicContact CD1-CB 4.43Å; I356-W365 PolarHBondContact N-O 2.92Å; I356-W365 PolarHBondContact O-N 2.95Å; I356-L367 HydrophobicContact CD1-CB 3.9Å
357A98.9Very high95.2Very high0 Ų017.9 Ų17.90%012%0.124CC..EExtended strand (participates in β ladder)trans-82.2105.9166.400000108.2W339 D340 A359 I364 P412 L415W339-A357 PolarHBondContact N-O 2.73Å; D340-A357 HydrophobicContact CB-CB 4.1Å; D340-A357 PolarHBondContact O-N 3.24Å; A357-A359 PolarHBondContact O-N 2.85Å; A357-I364 HydrophobicContact CB-CD1 4.34Å; A357-P412 HydrophobicContact CB-CB 4.18Å; A357-P412 WeakPolarHBondContact CB-O 3.3Å; A357-L415 HydrophobicContact CB-CD1 3.96Å; A357-L415 HydrophobicContact CB-CD2 4.07Å; A357-L415 HydrophobicContact CB-CG 3.76Å
358M98.8Very high96.1Very high0 Ų016 Ų160%010%0.104CC..EExtended strand (participates in β ladder)trans-92.990.9-177.2-15965.366.200108.9I335 S336 P338 I356 T361 H362 Q363 W365I335-M358 HydrophobicContact CB-CE 3.68Å; I335-M358 HydrophobicContact CB-SD 3.87Å; I335-M358 HydrophobicContact CD1-CE 4.42Å; I335-M358 HydrophobicContact CG2-CE 3.86Å; S336-M358 PolarHBondContact N-SD 3.22Å; S336-M358 VanDerWaalsContact N-SD 3.38Å; S336-M358 WeakPolarHBondContact O-CG 3.38Å; P338-M358 HydrophobicContact CB-CE 4.43Å; P338-M358 HydrophobicContact CB-SD 4.11Å; I356-M358 HydrophobicContact CB-CE 4.4Å; I356-M358 HydrophobicContact CG2-CE 3.68Å; I356-M358 PolarHBondContact O-N 2.83Å; M358-T361 VanDerWaalsContact CG-OG1 3.31Å; M358-T361 WeakPolarHBondContact CG-OG1 3.17Å; M358-H362 WeakPolarHBondContact O-CA 3.19Å; M358-H362 PolarHBondContact O-N 3.36Å; M358-H362 VanDerWaalsContact O-N 3.08Å; M358-Q363 WeakPolarHBondContact CA-O 3.31Å; M358-Q363 HydrophobicContact CB-CB 4.36Å; M358-Q363 VanDerWaalsContact CB-O 3.3Å; M358-Q363 WeakPolarHBondContact CB-O 3.36Å; M358-Q363 PolarHBondContact N-O 2.83Å; M358-Q363 PolarHBondContact O-N 3.44Å; M358-W365 VanDerWaalsContact CB-CD1 3.42Å; M358-W365 HydrophobicContact CB-CG 4.16Å; M358-W365 HydrophobicContact CE-CB 3.99Å; M358-W365 HydrophobicContact CE-CD2 4.02Å; M358-W365 HydrophobicContact CE-CE3 4.46Å; M358-W365 HydrophobicContact CE-CG 3.8Å; M358-W365 HydrophobicContact CG-CG 4.46Å
359A98.7Very high96.8Very high0 Ų014.9 Ų14.90%08%0.081CC..THydrogen-bonded Turntrans-63.8-44.5-174.600000111.6S337 W339 A357 T361 H362 Q411S337-A359 WeakPolarHBondContact O-CB 3.26Å; S337-A359 PolarHBondContact O-N 3.16Å; W339-A359 HydrophobicContact CB-CB 3.88Å; W339-A359 HydrophobicContact CD2-CB 4.26Å; W339-A359 HydrophobicContact CE3-CB 3.8Å; W339-A359 HydrophobicContact CG-CB 4.35Å; A357-A359 PolarHBondContact O-N 2.85Å; A359-T361 PolarHBondContact O-N 2.96Å; A359-H362 PolarHBondContact O-N 2.73Å; A359-H362 VanDerWaalsContact O-N 3.14Å; A359-H362 PolarHBondContact O-ND1 3.29Å; A359-H362 VanDerWaalsContact O-ND1 3.09Å; A359-Q411 HydrophobicContact CB-CG 3.92Å
360G97.6Very high97.4Very high6 Ų618 Ų186%0.0629%0.089CC..THydrogen-bonded Turntrans-68.5-27.7-172.200000114.9S336S336-G360 WeakPolarHBondContact O-CA 3.26Å; S336-G360 PolarHBondContact O-N 3.16Å
361T98.1Very high97.6Very high8 Ų814.3 Ų14.35%0.0497%0.074CC..THydrogen-bonded Turntrans-108.810.4171.256.50000113.4M358 A359 Q363 G394M358-T361 VanDerWaalsContact CG-OG1 3.31Å; M358-T361 WeakPolarHBondContact CG-OG1 3.17Å; A359-T361 PolarHBondContact O-N 2.96Å; T361-Q363 VanDerWaalsContact O-CG 3.31Å; T361-Q363 WeakPolarHBondContact O-CG 3.35Å; T361-Q363 PolarHBondContact O-N 3.02Å; T361-Q363 PolarHBondContact OG1-OE1 2.78Å; T361-G394 WeakPolarHBondContact O-CA 3.46Å
362H98.5Very high97.6Very high13 Ų1312.9 Ų12.96%0.067%0.068CC..THydrogen-bonded Turntrans52.253.6178.7-36.5-61.2000114.2M358 A359 F409 Q411M358-H362 WeakPolarHBondContact O-CA 3.19Å; M358-H362 PolarHBondContact O-N 3.36Å; M358-H362 VanDerWaalsContact O-N 3.08Å; A359-H362 PolarHBondContact O-N 2.73Å; A359-H362 VanDerWaalsContact O-N 3.14Å; A359-H362 PolarHBondContact O-ND1 3.29Å; A359-H362 VanDerWaalsContact O-ND1 3.09Å; H362-F409 HydrophobicContact CB-CB 4.43Å; H362-F409 VanDerWaalsContact CB-O 3.23Å; H362-F409 WeakPolarHBondContact CB-O 3.45Å; H362-F409 WeakPolarHBondContact O-CB 3.45Å; H362-Q411 PolarHBondContact ND1-N 3.04Å
363Q98.8Very high97.4Very high0 Ų016.9 Ų16.90%09%0.085CC..EExtended strand (participates in β ladder)trans-143.5161.6-171.2-78.2171.8-28.600112.5K324 M358 T361 W365 R389 A391 G392 P412K324-Q363 PolarHBondContact O-NE2 3.23Å; M358-Q363 WeakPolarHBondContact CA-O 3.31Å; M358-Q363 HydrophobicContact CB-CB 4.36Å; M358-Q363 VanDerWaalsContact CB-O 3.3Å; M358-Q363 WeakPolarHBondContact CB-O 3.36Å; M358-Q363 PolarHBondContact N-O 2.83Å; M358-Q363 PolarHBondContact O-N 3.44Å; T361-Q363 VanDerWaalsContact O-CG 3.31Å; T361-Q363 WeakPolarHBondContact O-CG 3.35Å; T361-Q363 PolarHBondContact O-N 3.02Å; T361-Q363 PolarHBondContact OG1-OE1 2.78Å; Q363-W365 VanDerWaalsContact CB-CD1 3.5Å; Q363-W365 VanDerWaalsContact CB-NE1 3.31Å; Q363-R389 HydrophobicContact CB-CG 4.48Å; Q363-R389 HydrophobicContact CG-CG 4.29Å; Q363-A391 WeakPolarHBondContact CA-O 3.31Å; Q363-G392 WeakPolarHBondContact CG-O 3.32Å; Q363-G392 PolarHBondContact NE2-O 2.69Å; Q363-P412 WeakPolarHBondContact O-CG 3.36Å
364I98.8Very high96.9Very high0 Ų017.2 Ų17.20%09%0.087CC..EExtended strand (participates in β ladder)trans-106.6124166-53.9-53.3000108.6I356 A357 W390 A391 F409 P412 L415 L426 V428 L439I356-I364 WeakPolarHBondContact O-CA 2.91Å; A357-I364 HydrophobicContact CB-CD1 4.34Å; I364-W390 HydrophobicContact CG2-CE3 4.18Å; I364-W390 WeakPolarHBondContact O-CA 3.42Å; I364-W390 PolarHBondContact O-N 3.42Å; I364-A391 HydrophobicContact CB-CB 4.45Å; I364-A391 PolarHBondContact N-O 2.73Å; I364-A391 PolarHBondContact O-N 2.8Å; I364-F409 HydrophobicContact CD1-CE1 4.37Å; I364-F409 HydrophobicContact CG1-CD1 4.4Å; I364-F409 HydrophobicContact CG1-CE1 3.93Å; I364-F409 HydrophobicContact CG1-CE2 4.07Å; I364-F409 HydrophobicContact CG1-CZ 3.74Å; I364-P412 HydrophobicContact CD1-CB 3.79Å; I364-P412 HydrophobicContact CD1-CG 4.03Å; I364-L415 HydrophobicContact CD1-CD2 4.05Å; I364-L426 HydrophobicContact CG2-CD2 4.04Å; I364-V428 HydrophobicContact CD1-CG1 3.97Å; I364-V428 HydrophobicContact CD1-CG2 4.19Å; I364-V428 HydrophobicContact CG1-CG2 4.34Å; I364-L439 HydrophobicContact CB-CD2 4.11Å; I364-L439 HydrophobicContact CG1-CD2 4.24Å; I364-L439 HydrophobicContact CG2-CD2 3.97Å
365W98.7Very high95.9Very high0 Ų018.2 Ų18.20%09%0.093CC..EExtended strand (participates in β ladder)trans-113.4162.6-176.1-76.159.8000111.4D323 Q333 I335 I356 M358 Q363 V388 R389D323-W365 WeakPolarHBondContact O-CZ2 3.22Å; Q333-W365 HydrophobicContact CG-CZ3 3.91Å; I335-W365 HydrophobicContact CG2-CE3 4.43Å; I335-W365 HydrophobicContact CG2-CZ3 4.32Å; I356-W365 HydrophobicContact CB-CB 4.1Å; I356-W365 HydrophobicContact CD1-CB 4.43Å; I356-W365 PolarHBondContact N-O 2.92Å; I356-W365 PolarHBondContact O-N 2.95Å; M358-W365 VanDerWaalsContact CB-CD1 3.42Å; M358-W365 HydrophobicContact CB-CG 4.16Å; M358-W365 HydrophobicContact CE-CB 3.99Å; M358-W365 HydrophobicContact CE-CD2 4.02Å; M358-W365 HydrophobicContact CE-CE3 4.46Å; M358-W365 HydrophobicContact CE-CG 3.8Å; M358-W365 HydrophobicContact CG-CG 4.46Å; Q363-W365 VanDerWaalsContact CB-CD1 3.5Å; Q363-W365 VanDerWaalsContact CB-NE1 3.31Å; W365-V388 WeakPolarHBondContact CA-O 3.47Å; W365-V388 VanDerWaalsContact CE3-C 3.49Å; W365-R389 HydrophobicContact CD2-CB 4.24Å; W365-R389 HydrophobicContact CZ2-CB 4.24Å
366A97.8Very high94.4Very high0 Ų024.8 Ų24.80%012%0.122CC..EExtended strand (participates in β ladder)trans-128.7127.6178.300000109.4V353 W355 F368 L374 C387 V388V353-A366 HydrophobicContact CG2-CB 3.8Å; W355-A366 HydrophobicContact CE3-CB 3.9Å; W355-A366 HydrophobicContact CZ3-CB 3.66Å; A366-F368 HydrophobicContact CB-CE2 4.27Å; A366-L374 HydrophobicContact CB-CD2 3.82Å; A366-C387 CarbonylContact O-C 3.6Å; A366-C387 WeakPolarHBondContact O-CA 3.27Å; A366-V388 PolarHBondContact N-O 2.95Å; A366-V388 PolarHBondContact O-N 3.35Å
367L98.5Very high92.2Very high4 Ų429.9 Ų29.92%0.02115%0.149CC..EExtended strand (participates in β ladder)trans-109.3111.8165.8171.766.7000108.5I301 L314 A315 V353 L354 I356 L369 T386 C387I301-L367 HydrophobicContact CB-CD2 4.44Å; I301-L367 HydrophobicContact CG2-CD2 4.04Å; L314-L367 HydrophobicContact CB-CD2 3.78Å; L314-L367 HydrophobicContact CD1-CD2 4.17Å; A315-L367 HydrophobicContact CB-CD1 4.19Å; A315-L367 HydrophobicContact CB-CD2 4.12Å; V353-L367 WeakPolarHBondContact CA-O 3.49Å; V353-L367 WeakPolarHBondContact CG2-O 3.35Å; L354-L367 HydrophobicContact CB-CB 4.33Å; L354-L367 PolarHBondContact N-O 3.32Å; L354-L367 PolarHBondContact O-N 2.83Å; I356-L367 HydrophobicContact CD1-CB 3.9Å; L367-L369 PolarHBondContact O-N 3.2Å; L367-T386 WeakPolarHBondContact CA-O 3.46Å; L367-C387 HydrophobicContact CD1-CB 3.9Å
368F97.6Very high89.9Confident1 Ų131.5 Ų31.50%0.00416%0.16CC..EExtended strand (participates in β ladder)trans-71.5118.9178.3-77.3-86.7000110A346 A366 L374 S382 G385 T386 V388A346-F368 HydrophobicContact CB-CE1 4.12Å; A346-F368 HydrophobicContact CB-CZ 4.42Å; A366-F368 HydrophobicContact CB-CE2 4.27Å; F368-L374 HydrophobicContact CE2-CD2 4.17Å; F368-L374 HydrophobicContact CE2-CG 4.03Å; F368-L374 HydrophobicContact CZ-CD2 3.82Å; F368-L374 HydrophobicContact CZ-CG 3.79Å; F368-S382 VanDerWaalsContact CD2-CB 3.45Å; F368-S382 WeakPolarHBondContact CE2-OG 3.44Å; F368-G385 WeakPolarHBondContact O-CA 3.34Å; F368-G385 PolarHBondContact O-N 3.2Å; F368-T386 PolarHBondContact N-O 3.05Å; F368-V388 HydrophobicContact CE2-CG1 4.22Å
369L97.4Very high87.7Confident47 Ų4740 Ų4025%0.24621%0.206CC..SBendtrans-84.9-32.5175.3-58.8178.1000110.8Y292 L314 L343 N352 L367Y292-L369 HydrophobicContact CE1-CD1 4Å; Y292-L369 HydrophobicContact CE1-CD2 3.81Å; L314-L369 HydrophobicContact CD1-CD2 4.22Å; L343-L369 HydrophobicContact CD2-CD1 3.58Å; N352-L369 PolarHBondContact O-N 2.97Å; L367-L369 PolarHBondContact O-N 3.2Å
370E96.4Very high86Confident108 Ų10843.9 Ų43.951%0.50523%0.233SC..SBendtrans-130.9172169.5-56.1-176.7-178.800109.7A349 N352 G372A349-E370 VanDerWaalsContact CB-OE2 3.3Å; A349-E370 WeakPolarHBondContact CB-OE2 3.35Å; N352-E370 HydrophobicContact CB-CB 4.04Å; N352-E370 PolarHBondContact O-N 3.32Å; E370-G372 PolarHBondContact O-N 3.17Å
371D94.1Very high85.3Confident76 Ų7648.9 Ų48.941%0.40626%0.258SS..SBendtrans-56.7137.5174.4-78.712.6000110.3N352 S382 K383 A384N352-D371 PolarHBondContact ND2-O 2.88Å; D371-S382 WeakPolarHBondContact CA-O 3.44Å; D371-K383 WeakPolarHBondContact OD1-CA 3.42Å; D371-K383 WeakPolarHBondContact OD1-CD 3.26Å; D371-K383 WeakPolarHBondContact OD2-CD 3.41Å; D371-K383 IonicContact OD2-NZ 2.8Å; D371-K383 PolarHBondContact OD2-NZ 2.92Å; D371-A384 PolarHBondContact OD1-N 2.68Å
372G92.6Very high84.9Confident7 Ų749.1 Ų49.17%0.07226%0.26CS..BIsolated β-bridgetrans-168.2-166-175.800000113.3G347 E370 S382G347-G372 WeakPolarHBondContact O-CA 3.5Å; E370-G372 PolarHBondContact O-N 3.17Å; G372-S382 PolarHBondContact N-O 3.12Å; G372-S382 PolarHBondContact O-N 3.16Å
373K90.5Very high84.7Confident83 Ų8354.2 Ų54.236%0.36128%0.282SS..  trans-153.7128.5-176.5-174.9171.9-177.7158.20113.1A346 C378A346-K373 CarbonylContact C-O 3.55Å; A346-K373 VanDerWaalsContact C-O 3.22Å; A346-K373 CarbonylContact O-C 3.22Å; A346-K373 PolarHBondContact O-N 2.71Å; K373-C378 WeakPolarHBondContact CE-O 3.3Å; K373-C378 PolarHBondContact NZ-O 3.03Å; K373-C378 VanDerWaalsContact NZ-O 3.11Å
374L87.9Confident84.5Confident8 Ų856.1 Ų56.14%0.04230%0.298CS..  trans-68.2148.3173.6-70.4-178000113A346 W355 A366 F368 V388 W390A346-L374 HydrophobicContact CB-CD2 4.49Å; W355-L374 HydrophobicContact CH2-CD2 3.87Å; W355-L374 HydrophobicContact CZ3-CD2 3.73Å; A366-L374 HydrophobicContact CB-CD2 3.82Å; F368-L374 HydrophobicContact CE2-CD2 4.17Å; F368-L374 HydrophobicContact CE2-CG 4.03Å; F368-L374 HydrophobicContact CZ-CD2 3.82Å; F368-L374 HydrophobicContact CZ-CG 3.79Å; L374-V388 HydrophobicContact CD1-CG1 3.91Å; L374-W390 HydrophobicContact CD1-CB 4.11Å; L374-W390 HydrophobicContact CD1-CG 4.29Å; L374-W390 HydrophobicContact CD2-CB 4.23Å; L374-W390 HydrophobicContact CD2-CD2 4.48Å; L374-W390 HydrophobicContact CD2-CG 3.98Å
375P77.3Confident84.4Confident20 Ų2057.3 Ų57.313%0.1331%0.31CS..SBendtrans-62.5131.8171.6-21.133.5000112.2W390 L441P375-W390 HydrophobicContact CB-CZ2 4.47Å; P375-W390 HydrophobicContact CG-CZ2 3.83Å; P375-L441 WeakPolarHBondContact CB-O 3.42Å; P375-L441 WeakPolarHBondContact CG-O 3.41Å
376K67.4Low84.4Confident139 Ų13958.1 Ų58.160%0.60432%0.315SS*.SBendtrans32.593.7179.3-80.7-166.8-172.21620115.7D443K376-D443 HydrophobicContact CD-CB 3.87Å; K376-D443 HydrophobicContact CG-CB 4.28Å; K376-D443 IonicContact NZ-OD2 2.63Å
377N50.9Low84.4Confident107 Ų10758.1 Ų58.157%0.57232%0.315SS*.SBendtrans157.5-5.3147.5-88.5-18.3000113.1
378C52.4Low84.3Confident34 Ų3459.1 Ų59.123%0.2332%0.321CS..  trans-98.3107175.5-52.70000109.2K373 S380K373-C378 WeakPolarHBondContact CE-O 3.3Å; K373-C378 PolarHBondContact NZ-O 3.03Å; K373-C378 VanDerWaalsContact NZ-O 3.11Å; C378-S380 WeakPolarHBondContact CB-O 3.24Å; C378-S380 PolarHBondContact O-N 3.11Å
379N51.2Low84.3Confident179 Ų17959.8 Ų59.896%0.95732%0.324SS*.SBendtrans-71.81.2164.8-84-14.1000112.1
380S64Low84.3Confident81 Ų8157.7 Ų57.757%0.56631%0.313SS*.SBendtrans-124.4141.6179.154.40000111C378C378-S380 WeakPolarHBondContact CB-O 3.24Å; C378-S380 PolarHBondContact O-N 3.11Å
381D82.1Confident84.3Confident112 Ų11252.6 Ų52.660%0.59929%0.289SS*.PPolyproline II helixtrans-65.6142.7168.9-56.6-36.6000109.7
382S89.6Confident84.5Confident13 Ų1349 Ų499%0.09127%0.269CS..BIsolated β-bridgetrans-89.6130.2173.2-66.50000108.9F368 D371 G372F368-S382 VanDerWaalsContact CD2-CB 3.45Å; F368-S382 WeakPolarHBondContact CE2-OG 3.44Å; D371-S382 WeakPolarHBondContact CA-O 3.44Å; G372-S382 PolarHBondContact N-O 3.12Å; G372-S382 PolarHBondContact O-N 3.16Å
383K93.9Very high84.8Confident119 Ų11950.4 Ų50.452%0.51728%0.279SS..PPolyproline II helixtrans-79.9151178.2-67.7-65.4174-172.70111.3D371 G385 T386D371-K383 WeakPolarHBondContact OD1-CA 3.42Å; D371-K383 WeakPolarHBondContact OD1-CD 3.26Å; D371-K383 WeakPolarHBondContact OD2-CD 3.41Å; D371-K383 IonicContact OD2-NZ 2.8Å; D371-K383 PolarHBondContact OD2-NZ 2.92Å; K383-G385 PolarHBondContact O-N 3.41Å; K383-T386 PolarHBondContact N-OG1 3.34Å; K383-T386 VanDerWaalsContact O-CB 3.24Å; K383-T386 WeakPolarHBondContact O-CB 3.38Å; K383-T386 PolarHBondContact O-N 2.85Å; K383-T386 PolarHBondContact O-OG1 3.28Å
384A96.1Very high85.1Confident41 Ų4146.7 Ų46.734%0.33926%0.263SS..THydrogen-bonded Turntrans-49129.7170.300000110.6M329 D371M329-A384 WeakPolarHBondContact CE-O 3.18Å; D371-A384 PolarHBondContact OD1-N 2.68Å
385G96.9Very high85.6Confident24 Ų2448.6 Ų48.625%0.24728%0.277CS..THydrogen-bonded Turntrans91.2-9.8-174.100000115.1M329 G330 F368 K383 C387M329-G385 CarbonylContact C-O 3.58Å; G330-G385 WeakPolarHBondContact CA-O 3.14Å; G330-G385 PolarHBondContact N-O 3.31Å; F368-G385 WeakPolarHBondContact O-CA 3.34Å; F368-G385 PolarHBondContact O-N 3.2Å; K383-G385 PolarHBondContact O-N 3.41Å; G385-C387 PolarHBondContact O-N 2.89Å
386T97.4Very high86.5Confident17 Ų1750.4 Ų50.410%0.10428%0.284CS..EExtended strand (participates in β ladder)trans-63.3127.1175.1-54.80000110.2L367 F368 K383 V388L367-T386 WeakPolarHBondContact CA-O 3.46Å; F368-T386 PolarHBondContact N-O 3.05Å; K383-T386 PolarHBondContact N-OG1 3.34Å; K383-T386 VanDerWaalsContact O-CB 3.24Å; K383-T386 WeakPolarHBondContact O-CB 3.38Å; K383-T386 PolarHBondContact O-N 2.85Å; K383-T386 PolarHBondContact O-OG1 3.28Å; T386-V388 HydrophobicContact CG2-CB 4.38Å; T386-V388 HydrophobicContact CG2-CG1 4.39Å
387C98.3Very high88Confident0 Ų045.3 Ų45.30%026%0.262CS..EExtended strand (participates in β ladder)trans-116118.2174-171.20000109.9A315 G327 A328 Q333 A366 L367 G385A315-C387 HydrophobicContact CB-CB 4.36Å; G327-C387 WeakPolarHBondContact CA-O 3.39Å; G327-C387 PolarHBondContact N-O 2.81Å; A328-C387 PolarHBondContact O-N 2.88Å; Q333-C387 HydrophobicContact CB-CB 3.97Å; Q333-C387 HydrophobicContact CG-CB 3.85Å; Q333-C387 PolarHBondContact OE1-O 3.47Å; A366-C387 CarbonylContact O-C 3.6Å; A366-C387 WeakPolarHBondContact O-CA 3.27Å; L367-C387 HydrophobicContact CD1-CB 3.9Å; G385-C387 PolarHBondContact O-N 2.89Å
388V97.1Very high90.2Very high25 Ų2540.4 Ų40.415%0.15224%0.236CC..EExtended strand (participates in β ladder)trans-149.1149.5-167.565.80000111.9E325 W365 A366 F368 L374 T386 W390E325-V388 WeakPolarHBondContact O-CG2 3.49Å; W365-V388 WeakPolarHBondContact CA-O 3.47Å; W365-V388 VanDerWaalsContact CE3-C 3.49Å; A366-V388 PolarHBondContact N-O 2.95Å; A366-V388 PolarHBondContact O-N 3.35Å; F368-V388 HydrophobicContact CE2-CG1 4.22Å; L374-V388 HydrophobicContact CD1-CG1 3.91Å; T386-V388 HydrophobicContact CG2-CB 4.38Å; T386-V388 HydrophobicContact CG2-CG1 4.39Å; V388-W390 PolarHBondContact O-N 2.96Å
389R97.4Very high92.4Very high16 Ų1642.8 Ų42.86%0.0624%0.24CC..EExtended strand (participates in β ladder)trans-65130171.2173.6-140.346.7-141.8-13.8110.2K324 E325 Q363 W365 G392 H405K324-R389 WeakPolarHBondContact O-CD 3.27Å; K324-R389 PolarHBondContact O-NH1 3.31Å; E325-R389 WeakPolarHBondContact O-CB 3.35Å; E325-R389 PolarHBondContact O-N 2.67Å; E325-R389 IonicContact OE1-CZ 2.95Å; E325-R389 IonicContact OE1-NH1 3.51Å; E325-R389 PolarHBondContact OE1-NH1 3.41Å; E325-R389 IonicContact OE1-NH2 2.79Å; E325-R389 IonicContact OE2-CZ 3.3Å; E325-R389 VanDerWaalsContact OE2-CZ 3.26Å; E325-R389 IonicContact OE2-NH1 3.37Å; E325-R389 PolarHBondContact OE2-NH1 3.21Å; E325-R389 VanDerWaalsContact OE2-NH1 3.12Å; E325-R389 IonicContact OE2-NH2 3.93Å; E325-R389 PolarHBondContact OE2-NH2 2.79Å; Q363-R389 HydrophobicContact CB-CG 4.48Å; Q363-R389 HydrophobicContact CG-CG 4.29Å; W365-R389 HydrophobicContact CD2-CB 4.24Å; W365-R389 HydrophobicContact CZ2-CB 4.24Å; R389-G392 WeakPolarHBondContact CD-O 3.31Å; R389-H405 PolarHBondContact NH2-CE1 3.23Å; R389-H405 PolarHBondContact NH2-ND1 3.49Å
390W96.3Very high94.6Very high3 Ų336.8 Ų36.81%0.01121%0.208CC..EExtended strand (participates in β ladder)trans-94.7-47.8168.9-179.128000112.5W355 I364 L374 P375 V388 P404 H405 L426 L439 A440 L441W355-W390 HydrophobicContact CD2-CE3 4.22Å; W355-W390 HydrophobicContact CD2-CZ3 4.16Å; W355-W390 HydrophobicContact CE3-CD2 4.35Å; W355-W390 AromaticContact CE3-CE3 3.49Å; W355-W390 HydrophobicContact CE3-CE3 3.49Å; W355-W390 VanDerWaalsContact CE3-CE3 3.49Å; W355-W390 AromaticContact CE3-CZ3 3.89Å; W355-W390 HydrophobicContact CE3-CZ3 3.89Å; W355-W390 HydrophobicContact CH2-CD2 4.06Å; W355-W390 AromaticContact CH2-CE3 3.7Å; W355-W390 HydrophobicContact CH2-CE3 3.7Å; W355-W390 HydrophobicContact CH2-CH2 4.26Å; W355-W390 AromaticContact CH2-CZ3 3.79Å; W355-W390 HydrophobicContact CH2-CZ3 3.79Å; W355-W390 HydrophobicContact CZ2-CE3 4.41Å; W355-W390 HydrophobicContact CZ2-CH2 4.49Å; W355-W390 HydrophobicContact CZ2-CZ3 4.09Å; W355-W390 HydrophobicContact CZ3-CB 4.41Å; W355-W390 AromaticContact CZ3-CD2 3.65Å; W355-W390 HydrophobicContact CZ3-CD2 3.65Å; W355-W390 AromaticContact CZ3-CE3 3.18Å; W355-W390 HydrophobicContact CZ3-CE3 3.18Å; W355-W390 HydrophobicContact CZ3-CG 4.17Å; W355-W390 AromaticContact CZ3-CZ3 3.7Å; W355-W390 HydrophobicContact CZ3-CZ3 3.7Å; I364-W390 HydrophobicContact CG2-CE3 4.18Å; I364-W390 WeakPolarHBondContact O-CA 3.42Å; I364-W390 PolarHBondContact O-N 3.42Å; L374-W390 HydrophobicContact CD1-CB 4.11Å; L374-W390 HydrophobicContact CD1-CG 4.29Å; L374-W390 HydrophobicContact CD2-CB 4.23Å; L374-W390 HydrophobicContact CD2-CD2 4.48Å; L374-W390 HydrophobicContact CD2-CG 3.98Å; P375-W390 HydrophobicContact CB-CZ2 4.47Å; P375-W390 HydrophobicContact CG-CZ2 3.83Å; V388-W390 PolarHBondContact O-N 2.96Å; W390-P404 WeakPolarHBondContact O-CB 3.5Å; W390-H405 PolarHBondContact O-CD2 3.21Å; W390-L426 HydrophobicContact CZ3-CD2 4.18Å; W390-L439 HydrophobicContact CD2-CD2 3.91Å; W390-L439 HydrophobicContact CE3-CD2 3.38Å; W390-L439 HydrophobicContact CE3-CG 4.15Å; W390-L439 HydrophobicContact CH2-CD1 4.19Å; W390-L439 HydrophobicContact CH2-CD2 3.69Å; W390-L439 HydrophobicContact CH2-CG 3.49Å; W390-L439 VanDerWaalsContact CH2-CG 3.49Å; W390-L439 HydrophobicContact CZ2-CD1 4.09Å; W390-L439 HydrophobicContact CZ2-CD2 4.18Å; W390-L439 HydrophobicContact CZ2-CG 3.9Å; W390-L439 HydrophobicContact CZ3-CD2 3.28Å; W390-L439 HydrophobicContact CZ3-CG 3.65Å; W390-A440 WeakPolarHBondContact CZ2-O 3.43Å; W390-L441 HydrophobicContact CH2-CD2 3.81Å; W390-L441 HydrophobicContact CZ3-CD2 4.33Å
391A97.8Very high96.3Very high0 Ų035.1 Ų35.10%019%0.193CC..EExtended strand (participates in β ladder)trans-141.9153.4-178.900000112.6Q363 I364 P404 F409 L439 V446Q363-A391 WeakPolarHBondContact CA-O 3.31Å; I364-A391 HydrophobicContact CB-CB 4.45Å; I364-A391 PolarHBondContact N-O 2.73Å; I364-A391 PolarHBondContact O-N 2.8Å; A391-P404 HydrophobicContact CB-CB 3.72Å; A391-F409 HydrophobicContact CB-CE2 4Å; A391-F409 HydrophobicContact CB-CZ 4.4Å; A391-L439 HydrophobicContact CB-CD1 3.95Å; A391-L439 HydrophobicContact CB-CD2 3.84Å; A391-V446 HydrophobicContact CB-CG2 4.23Å
392G98.2Very high97Very high0 Ų033 Ų330%019%0.191CC..  trans103.6128.9-178.800000113.4Q363 R389 G394 P404 A407Q363-G392 WeakPolarHBondContact CG-O 3.32Å; Q363-G392 PolarHBondContact NE2-O 2.69Å; R389-G392 WeakPolarHBondContact CD-O 3.31Å; G392-G394 PolarHBondContact O-N 2.98Å; G392-P404 PolarHBondContact N-O 3.34Å; G392-A407 CarbonylContact C-O 3.48Å; G392-A407 WeakPolarHBondContact CA-O 3.45Å
393S98Very high97.3Very high38 Ų3839.2 Ų39.227%0.26621%0.213SC..  trans-70.5-17.9174.866.60000113.3S395 A407 S408S393-S395 VanDerWaalsContact C-N 3.33Å; S393-S395 WeakPolarHBondContact OG-CB 3.3Å; S393-S395 PolarHBondContact OG-N 2.88Å; S393-S395 VanDerWaalsContact OG-N 3.1Å; S393-S395 PolarHBondContact OG-OG 2.93Å; S393-A407 PolarHBondContact N-O 2.91Å; S393-S408 PolarHBondContact OG-OG 3.49Å
394G97.1Very high97.4Very high4 Ų433.7 Ų33.74%0.04119%0.19CC..SBendtrans75.918.7-168.100000114.6K324 T361 G392K324-G394 PolarHBondContact NZ-O 2.86Å; T361-G394 WeakPolarHBondContact O-CA 3.46Å; G392-G394 PolarHBondContact O-N 2.98Å
395S97.4Very high97.4Very high48 Ų4834.9 Ų34.934%0.33619%0.188SC..SBendtrans-88.4144.8158.9-50.50000108.9S393 E397S393-S395 VanDerWaalsContact C-N 3.33Å; S393-S395 WeakPolarHBondContact OG-CB 3.3Å; S393-S395 PolarHBondContact OG-N 2.88Å; S393-S395 VanDerWaalsContact OG-N 3.1Å; S393-S395 PolarHBondContact OG-OG 2.93Å; S395-E397 WeakPolarHBondContact CB-OE1 3.42Å; S395-E397 PolarHBondContact O-N 3.25Å
396E97.1Very high97.4Very high59 Ų5940.2 Ų40.228%0.27620%0.204SC..BIsolated β-bridgetrans-80.492.6174.2-160.9-177.9-177.300110.8F409 A410 L459E396-F409 CarbonylContact C-O 3.48Å; E396-F409 VanDerWaalsContact CA-O 3.28Å; E396-F409 WeakPolarHBondContact CA-O 3.26Å; E396-A410 HydrophobicContact CG-CB 3.96Å; E396-L459 HydrophobicContact CG-CD1 3.85Å
397E97.9Very high97.4Very high31 Ų3139.4 Ų39.415%0.14520%0.199CC..SBendtrans-150.9156.8-176.3-54.4177.1-158.400111.8S395 R399 S408 F409 P456 L457S395-E397 WeakPolarHBondContact CB-OE1 3.42Å; S395-E397 PolarHBondContact O-N 3.25Å; E397-R399 HydrophobicContact CB-CB 4.26Å; E397-R399 PolarHBondContact O-N 3.09Å; E397-R399 IonicContact OE2-CZ 3.41Å; E397-R399 IonicContact OE2-NE 2.58Å; E397-R399 PolarHBondContact OE2-NE 2.81Å; E397-R399 IonicContact OE2-NH2 3.26Å; E397-R399 PolarHBondContact OE2-NH2 2.93Å; E397-S408 CarbonylContact O-C 3.27Å; E397-F409 PolarHBondContact N-O 3.16Å; E397-F409 CarbonylContact O-C 3.59Å; E397-F409 VanDerWaalsContact O-C 3.3Å; E397-F409 WeakPolarHBondContact O-CA 3.49Å; E397-F409 PolarHBondContact O-N 2.97Å; E397-P456 WeakPolarHBondContact CB-O 3.35Å; E397-L457 HydrophobicContact CG-CD2 3.92Å
398N98.1Very high97.4Very high4 Ų439.5 Ų39.52%0.02120%0.2CC..  trans-88.546.4170-166.71.1000112.1S435 P456N398-S435 PolarHBondContact OD1-OG 3.12Å; N398-P456 PolarHBondContact N-O 3.29Å
399R98.5Very high97.5Very high85 Ų8538.3 Ų38.332%0.32119%0.193SC..  trans-93.1118.3-172.8-168.2176.5-61.2-86.3-5.8112.5E397 A407 S408 R437 P456E397-R399 HydrophobicContact CB-CB 4.26Å; E397-R399 PolarHBondContact O-N 3.09Å; E397-R399 IonicContact OE2-CZ 3.41Å; E397-R399 IonicContact OE2-NE 2.58Å; E397-R399 PolarHBondContact OE2-NE 2.81Å; E397-R399 IonicContact OE2-NH2 3.26Å; E397-R399 PolarHBondContact OE2-NH2 2.93Å; R399-A407 WeakPolarHBondContact O-CA 3.46Å; R399-S408 PolarHBondContact O-N 3.49Å; R399-R437 PolarHBondContact O-NH1 3.19Å; R399-P456 HydrophobicContact CB-CB 3.9Å; R399-P456 HydrophobicContact CG-CB 4.22Å
400N98.2Very high97.5Very high52 Ų5237.6 Ų37.628%0.27819%0.19SC..  trans-90.8144.4171.2-63.4-77.1000110.9R437 H448N400-R437 WeakPolarHBondContact OD1-CD 3.43Å; N400-H448 PolarHBondContact OD1-N 3.13Å
401N98.1Very high97.6Very high47 Ų4737.4 Ų37.425%0.25119%0.19SC..BIsolated β-bridgetrans-157.2148.7-180-152-67.7000112.4Y403 K406 A407 V446N401-Y403 PolarHBondContact O-N 3.16Å; N401-Y403 PolarHBondContact OD1-N 3.01Å; N401-K406 HydrophobicContact CB-CB 4.21Å; N401-A407 HydrophobicContact CB-CB 3.96Å; N401-V446 PolarHBondContact N-O 3.2Å; N401-V446 VanDerWaalsContact N-O 3.09Å; N401-V446 PolarHBondContact O-N 2.83Å
402A97.1Very high97.7Very high66 Ų6637.4 Ų37.455%0.54519%0.19SC..SBendtrans-68.8-24.517200000112.8
403Y95.6Very high97.7Very high144 Ų14437.4 Ų37.457%0.56519%0.19SC*.SBendtrans-100.8120.3175.4-61.3-84.9000109.7N401 H405 K406 A407N401-Y403 PolarHBondContact O-N 3.16Å; N401-Y403 PolarHBondContact OD1-N 3.01Å; Y403-H405 VanDerWaalsContact C-N 3.31Å; Y403-H405 PolarHBondContact O-N 3.07Å; Y403-K406 PolarHBondContact O-N 2.82Å; Y403-A407 PolarHBondContact O-N 3.31Å
404P95.9Very high97.7Very high4 Ų435.6 Ų35.63%0.02618%0.177CC..G310 helixtrans-58.1-38.3-170.616.7-29.7000113.8W390 A391 G392 K406 A407 G444W390-P404 WeakPolarHBondContact O-CB 3.5Å; A391-P404 HydrophobicContact CB-CB 3.72Å; G392-P404 PolarHBondContact N-O 3.34Å; P404-K406 VanDerWaalsContact C-N 3.25Å; P404-K406 PolarHBondContact O-N 3.18Å; P404-A407 PolarHBondContact O-N 2.99Å; P404-G444 WeakPolarHBondContact CA-O 3.38Å; P404-G444 VanDerWaalsContact CB-O 3.28Å; P404-G444 WeakPolarHBondContact CB-O 3.36Å
405H95.9Very high97.8Very high66 Ų6635.9 Ų35.931%0.30618%0.177SC..G310 helixtrans-75.1-13.1-178.8-58.6-175000113.6R389 W390 Y403R389-H405 PolarHBondContact NH2-CE1 3.23Å; R389-H405 PolarHBondContact NH2-ND1 3.49Å; W390-H405 PolarHBondContact O-CD2 3.21Å; Y403-H405 VanDerWaalsContact C-N 3.31Å; Y403-H405 PolarHBondContact O-N 3.07Å
406K97.1Very high97.9Very high135 Ų13533.9 Ų33.959%0.58716%0.164SC*.G310 helixtrans-100.4-6.9175.5-65-173.7178.2-178.20112.9N401 Y403 P404N401-K406 HydrophobicContact CB-CB 4.21Å; Y403-K406 PolarHBondContact O-N 2.82Å; P404-K406 VanDerWaalsContact C-N 3.25Å; P404-K406 PolarHBondContact O-N 3.18Å
407A97.9Very high97.9Very high0 Ų032.9 Ų32.90%016%0.16CC..  trans-75159.9162.400000108.3G392 S393 R399 N401 Y403 P404 V446G392-A407 CarbonylContact C-O 3.48Å; G392-A407 WeakPolarHBondContact CA-O 3.45Å; S393-A407 PolarHBondContact N-O 2.91Å; R399-A407 WeakPolarHBondContact O-CA 3.46Å; N401-A407 HydrophobicContact CB-CB 3.96Å; Y403-A407 PolarHBondContact O-N 3.31Å; P404-A407 PolarHBondContact O-N 2.99Å; A407-V446 HydrophobicContact CB-CB 3.62Å; A407-V446 HydrophobicContact CB-CG1 4.15Å; A407-V446 HydrophobicContact CB-CG2 3.53Å
408S98.2Very high97.9Very high3 Ų331.4 Ų31.42%0.02115%0.153CC..  trans-139.1146.7179.4-55.70000107.6S393 E397 R399 R437S393-S408 PolarHBondContact OG-OG 3.49Å; E397-S408 CarbonylContact O-C 3.27Å; R399-S408 PolarHBondContact O-N 3.49Å; S408-R437 VanDerWaalsContact O-CZ 3.24Å; S408-R437 PolarHBondContact O-NH1 3.25Å; S408-R437 PolarHBondContact O-NH2 3.3Å
409F98.8Very high97.7Very high0 Ų034 Ų340%018%0.176CC..BIsolated β-bridgetrans-115.2170.4177.9-58.8-107.6000112.1H362 I364 A391 E396 E397 P412 V428 D430 R437 V446H362-F409 HydrophobicContact CB-CB 4.43Å; H362-F409 VanDerWaalsContact CB-O 3.23Å; H362-F409 WeakPolarHBondContact CB-O 3.45Å; H362-F409 WeakPolarHBondContact O-CB 3.45Å; I364-F409 HydrophobicContact CD1-CE1 4.37Å; I364-F409 HydrophobicContact CG1-CD1 4.4Å; I364-F409 HydrophobicContact CG1-CE1 3.93Å; I364-F409 HydrophobicContact CG1-CE2 4.07Å; I364-F409 HydrophobicContact CG1-CZ 3.74Å; A391-F409 HydrophobicContact CB-CE2 4Å; A391-F409 HydrophobicContact CB-CZ 4.4Å; E396-F409 CarbonylContact C-O 3.48Å; E396-F409 VanDerWaalsContact CA-O 3.28Å; E396-F409 WeakPolarHBondContact CA-O 3.26Å; E397-F409 PolarHBondContact N-O 3.16Å; E397-F409 CarbonylContact O-C 3.59Å; E397-F409 VanDerWaalsContact O-C 3.3Å; E397-F409 WeakPolarHBondContact O-CA 3.49Å; E397-F409 PolarHBondContact O-N 2.97Å; F409-P412 HydrophobicContact CB-CG 4.12Å; F409-P412 HydrophobicContact CD1-CB 4.34Å; F409-V428 HydrophobicContact CD1-CG1 4.07Å; F409-V428 HydrophobicContact CE1-CB 4.31Å; F409-V428 HydrophobicContact CE1-CG1 3.98Å; F409-V428 HydrophobicContact CE1-CG2 4.21Å; F409-D430 WeakPolarHBondContact CB-OD1 3.42Å; F409-R437 VanDerWaalsContact CB-NH2 3.27Å; F409-R437 VanDerWaalsContact CD1-CZ 3.42Å; F409-V446 HydrophobicContact CE1-CG1 4.33Å; F409-V446 HydrophobicContact CE2-CG2 4.18Å; F409-V446 HydrophobicContact CZ-CG1 3.92Å; F409-V446 HydrophobicContact CZ-CG2 3.79Å
410A98.4Very high97.5Very high0 Ų033.1 Ų33.10%018%0.175CC..SBendtrans-138.987.2-179.600000106.6E396 D430 S431 E432 L459E396-A410 HydrophobicContact CG-CB 3.96Å; A410-D430 PolarHBondContact N-OD1 3.37Å; A410-S431 PolarHBondContact O-N 3.35Å; A410-E432 HydrophobicContact CB-CB 3.84Å; A410-E432 WeakPolarHBondContact O-CB 3.43Å; A410-E432 PolarHBondContact O-N 2.85Å; A410-L459 HydrophobicContact CB-CD2 3.79Å
411Q98.4Very high97.4Very high0 Ų037.6 Ų37.60%019%0.194CC..  trans5366-178.1-162.2174.9-63.700113C88 I90 A359 H362 S413 S431 E432 H476C88-Q411 PolarHBondContact O-NE2 2.83Å; C88-Q411 PolarHBondContact O-OE1 3.04Å; I90-Q411 HydrophobicContact CB-CG 4.19Å; I90-Q411 VanDerWaalsContact CB-OE1 3.22Å; I90-Q411 HydrophobicContact CG2-CG 4.34Å; A359-Q411 HydrophobicContact CB-CG 3.92Å; H362-Q411 PolarHBondContact ND1-N 3.04Å; Q411-S413 PolarHBondContact O-N 2.83Å; Q411-S413 PolarHBondContact O-OG 3.45Å; Q411-S413 VanDerWaalsContact O-OG 3.13Å; Q411-S431 WeakPolarHBondContact O-CB 3.41Å; Q411-S431 PolarHBondContact O-N 3.15Å; Q411-S431 PolarHBondContact O-OG 3.21Å; Q411-S431 VanDerWaalsContact O-OG 3.11Å; Q411-E432 HydrophobicContact CB-CB 4.12Å; Q411-E432 HydrophobicContact CB-CG 3.46Å; Q411-E432 VanDerWaalsContact CB-CG 3.46Å; Q411-E432 HydrophobicContact CG-CG 4.22Å; Q411-H476 PolarHBondContact NE2-NE2 3.45Å
412P98.8Very high97.2Very high0 Ų040.1 Ų40.10%021%0.213CC..EExtended strand (participates in β ladder)trans-63126.617528-33.6000109.6A357 Q363 I364 F409 V428 A429A357-P412 HydrophobicContact CB-CB 4.18Å; A357-P412 WeakPolarHBondContact CB-O 3.3Å; Q363-P412 WeakPolarHBondContact O-CG 3.36Å; I364-P412 HydrophobicContact CD1-CB 3.79Å; I364-P412 HydrophobicContact CD1-CG 4.03Å; F409-P412 HydrophobicContact CB-CG 4.12Å; F409-P412 HydrophobicContact CD1-CB 4.34Å; P412-V428 HydrophobicContact CB-CG1 3.75Å; P412-A429 WeakPolarHBondContact CA-O 3.35Å
413S98.8Very high97.2Very high0 Ų039.5 Ų39.50%020%0.197CC..EExtended strand (participates in β ladder)trans-128.2-6.1-171.6-58.90000114.6K227 W339 D340 Q411 A429 S431 L478K227-S413 WeakPolarHBondContact CE-O 3.35Å; K227-S413 PolarHBondContact NZ-O 3.37Å; W339-S413 VanDerWaalsContact CD1-CB 3.46Å; W339-S413 VanDerWaalsContact CD1-O 3.26Å; D340-S413 WeakPolarHBondContact CB-O 3.33Å; Q411-S413 PolarHBondContact O-N 2.83Å; Q411-S413 PolarHBondContact O-OG 3.45Å; Q411-S413 VanDerWaalsContact O-OG 3.13Å; S413-A429 PolarHBondContact N-O 3.35Å; S413-S431 WeakPolarHBondContact CB-OG 3.23Å; S413-S431 PolarHBondContact OG-OG 2.95Å; S413-L478 CarbonylContact C-O 3.45Å
414G98.8Very high97.2Very high0 Ų033.8 Ų33.80%018%0.178CC..EExtended strand (participates in β ladder)trans-145.1138-178.400000112.3D340 V428 A429 L478D340-G414 VanDerWaalsContact OD2-CA 3.26Å; D340-G414 WeakPolarHBondContact OD2-CA 3.35Å; G414-V428 CarbonylContact O-C 3.58Å; G414-V428 WeakPolarHBondContact O-CA 3.48Å; G414-A429 PolarHBondContact O-N 2.88Å; G414-L478 WeakPolarHBondContact CA-O 3.38Å; G414-L478 PolarHBondContact N-O 2.81Å
415L98.9Very high97.3Very high9 Ų934 Ų345%0.04718%0.179CC..EExtended strand (participates in β ladder)trans-128.6139.3179-65.4-177000112.1D340 T342 W355 A357 I364 L426 Y427 V428D340-L415 HydrophobicContact CB-CG 4.4Å; D340-L415 PolarHBondContact OD2-N 3.47Å; T342-L415 HydrophobicContact CG2-CB 3.79Å; T342-L415 HydrophobicContact CG2-CD1 4.21Å; W355-L415 HydrophobicContact CB-CD1 4.05Å; A357-L415 HydrophobicContact CB-CD1 3.96Å; A357-L415 HydrophobicContact CB-CD2 4.07Å; A357-L415 HydrophobicContact CB-CG 3.76Å; I364-L415 HydrophobicContact CD1-CD2 4.05Å; L415-L426 HydrophobicContact CB-CD1 4.27Å; L415-L426 HydrophobicContact CD1-CD2 4.29Å; L415-L426 HydrophobicContact CD2-CD1 4.5Å; L415-L426 HydrophobicContact CD2-CD2 3.83Å; L415-L426 HydrophobicContact CD2-CG 4.08Å; L415-Y427 WeakPolarHBondContact CA-O 3.49Å; L415-V428 HydrophobicContact CD2-CB 4.4Å; L415-V428 HydrophobicContact CD2-CG1 4.3Å; L415-V428 HydrophobicContact CD2-CG2 3.87Å
416A98.6Very high97.5Very high6 Ų630.8 Ų30.85%0.0517%0.165CC..EExtended strand (participates in β ladder)trans-140.9122.9169.700000111.2Y427 V480 W482 L489A416-Y427 PolarHBondContact N-O 2.79Å; A416-Y427 PolarHBondContact O-N 3.36Å; A416-V480 HydrophobicContact CB-CB 4.2Å; A416-V480 HydrophobicContact CB-CG2 3.88Å; A416-W482 HydrophobicContact CB-CB 4.02Å; A416-L489 HydrophobicContact CB-CD1 4.23Å
417L97.8Very high97.5Very high39 Ų3924.6 Ų24.620%0.20414%0.138CC..EExtended strand (participates in β ladder)trans-81.9127.9179.1-176.568.6000111.3L343 A419 L426 L441L343-L417 WeakPolarHBondContact O-CD2 3.36Å; L417-A419 HydrophobicContact CD1-CB 4.49Å; L417-A419 HydrophobicContact CD2-CB 4.13Å; L417-A419 HydrophobicContact CG-CB 4.12Å; L417-L426 HydrophobicContact CB-CD1 4.35Å; L417-L426 HydrophobicContact CD1-CD1 4.39Å; L417-L441 HydrophobicContact CD1-CD1 3.72Å; L417-L441 HydrophobicContact CD1-CD2 4.09Å; L417-L441 HydrophobicContact CD1-CG 4.46Å
418A97.8Very high97.6Very high0 Ų024.6 Ų24.60%014%0.138CC..EExtended strand (participates in β ladder)trans-119.882.1166.900000108.4E420 W423 S424 C425 Y427 W482A418-E420 VanDerWaalsContact C-N 3.34Å; A418-W423 HydrophobicContact CB-CB 3.92Å; A418-W423 HydrophobicContact CB-CG 4.47Å; A418-S424 CarbonylContact O-C 3.57Å; A418-S424 WeakPolarHBondContact O-CA 3.4Å; A418-S424 PolarHBondContact O-N 3.37Å; A418-C425 CarbonylContact C-O 3.32Å; A418-C425 PolarHBondContact N-O 3.11Å; A418-C425 PolarHBondContact O-N 3.4Å; A418-Y427 HydrophobicContact CB-CD2 4.15Å; A418-Y427 HydrophobicContact CB-CE2 3.68Å; A418-W482 HydrophobicContact CB-CD2 3.83Å; A418-W482 HydrophobicContact CB-CG 3.84Å; A418-W482 HydrophobicContact CB-CZ2 4.28Å
419A94.6Very high97.6Very high59 Ų5924.5 Ų24.549%0.48814%0.137SC..  trans-74.9-25.5-171.500000113L417L417-A419 HydrophobicContact CD1-CB 4.49Å; L417-A419 HydrophobicContact CD2-CB 4.13Å; L417-A419 HydrophobicContact CG-CB 4.12Å
420E94.8Very high97.6Very high65 Ų6524.5 Ų24.530%0.30414%0.137SC..SBendtrans-74.8150-175.174.5-77.2-170.200113.1A418 W423 S424 W482 A484A418-E420 VanDerWaalsContact C-N 3.34Å; E420-W423 WeakPolarHBondContact O-CA 3.38Å; E420-W423 WeakPolarHBondContact O-CB 3.14Å; E420-W423 PolarHBondContact O-N 2.89Å; E420-S424 PolarHBondContact O-N 2.71Å; E420-W482 VanDerWaalsContact OE1-CE2 3.28Å; E420-W482 VanDerWaalsContact OE1-CZ2 3.3Å; E420-W482 WeakPolarHBondContact OE1-CZ2 3.32Å; E420-W482 PolarHBondContact OE1-NE1 2.86Å; E420-A484 WeakPolarHBondContact OE1-CB 3.4Å
421E94.2Very high97.6Very high147 Ų14724.5 Ų24.569%0.68714%0.137SC*.THydrogen-bonded Turntrans-70.9143.8170.9-69-68.9170.100110.4
422P95.3Very high97.5Very high100 Ų10024.6 Ų24.665%0.64914%0.137SC*.THydrogen-bonded Turncis-90.9128.738-37.4000114.4
423W96.6Very high97.5Very high52 Ų5224.6 Ų24.620%0.19714%0.137CC..THydrogen-bonded Turntrans-82.1-56.9-171.8-46.3113.3000111.6A418 E420 C425 W482 P504 K505A418-W423 HydrophobicContact CB-CB 3.92Å; A418-W423 HydrophobicContact CB-CG 4.47Å; E420-W423 WeakPolarHBondContact O-CA 3.38Å; E420-W423 WeakPolarHBondContact O-CB 3.14Å; E420-W423 PolarHBondContact O-N 2.89Å; W423-C425 WeakPolarHBondContact O-CB 3.32Å; W423-C425 PolarHBondContact O-N 2.89Å; W423-C425 VanDerWaalsContact O-N 3.13Å; W423-W482 AromaticContact CD1-CH2 3.99Å; W423-W482 AromaticContact CD1-CZ2 3.45Å; W423-W482 VanDerWaalsContact CD1-CZ2 3.45Å; W423-W482 HydrophobicContact CD2-CH2 4.06Å; W423-W482 HydrophobicContact CD2-CZ2 4.29Å; W423-W482 AromaticContact CE2-CH2 3.68Å; W423-W482 AromaticContact CE2-CZ2 3.91Å; W423-W482 HydrophobicContact CG-CH2 4.26Å; W423-W482 HydrophobicContact CG-CZ2 4.04Å; W423-W482 HydrophobicContact CZ2-CH2 4.09Å; W423-W482 AromaticContact NE1-CH2 3.64Å; W423-W482 AromaticContact NE1-CZ2 3.36Å; W423-P504 HydrophobicContact CE3-CB 4.25Å; W423-P504 HydrophobicContact CE3-CG 4.02Å; W423-P504 HydrophobicContact CH2-CB 4.35Å; W423-P504 HydrophobicContact CH2-CG 3.6Å; W423-P504 HydrophobicContact CZ2-CG 4.23Å; W423-P504 HydrophobicContact CZ3-CB 3.78Å; W423-P504 HydrophobicContact CZ3-CG 3.48Å; W423-P504 VanDerWaalsContact CZ3-CG 3.48Å; W423-K505 HydrophobicContact CH2-CB 4.04Å; W423-K505 HydrophobicContact CZ3-CB 4.44Å
424S96.4Very high97.5Very high24 Ų2424.6 Ų24.617%0.16814%0.137CC..  trans37.753.9-179.6-162.40000112.7A418 E420 L441A418-S424 CarbonylContact O-C 3.57Å; A418-S424 WeakPolarHBondContact O-CA 3.4Å; A418-S424 PolarHBondContact O-N 3.37Å; E420-S424 PolarHBondContact O-N 2.71Å; S424-L441 WeakPolarHBondContact O-CB 3.42Å; S424-L441 PolarHBondContact O-N 2.86Å
425C97.9Very high97.5Very high8 Ų824.6 Ų24.65%0.05414%0.137CC..EExtended strand (participates in β ladder)trans-147.6162.3-175660000113.5A418 W423 L439A418-C425 CarbonylContact C-O 3.32Å; A418-C425 PolarHBondContact N-O 3.11Å; A418-C425 PolarHBondContact O-N 3.4Å; W423-C425 WeakPolarHBondContact O-CB 3.32Å; W423-C425 PolarHBondContact O-N 2.89Å; W423-C425 VanDerWaalsContact O-N 3.13Å; C425-L439 CarbonylContact C-O 3.6Å; C425-L439 VanDerWaalsContact CA-O 3.27Å; C425-L439 WeakPolarHBondContact CA-O 3.27Å; C425-L439 WeakPolarHBondContact CB-O 3.44Å
426L98.4Very high97.5Very high0 Ų024.2 Ų24.20%014%0.135CC..EExtended strand (participates in β ladder)trans-101.9121.7167.9-173.968.4000108.2T342 W355 I364 W390 L415 L417 S438 L439T342-L426 HydrophobicContact CG2-CD1 3.68Å; W355-L426 HydrophobicContact CB-CD2 4.01Å; W355-L426 HydrophobicContact CG-CD2 4.11Å; I364-L426 HydrophobicContact CG2-CD2 4.04Å; W390-L426 HydrophobicContact CZ3-CD2 4.18Å; L415-L426 HydrophobicContact CB-CD1 4.27Å; L415-L426 HydrophobicContact CD1-CD2 4.29Å; L415-L426 HydrophobicContact CD2-CD1 4.5Å; L415-L426 HydrophobicContact CD2-CD2 3.83Å; L415-L426 HydrophobicContact CD2-CG 4.08Å; L417-L426 HydrophobicContact CB-CD1 4.35Å; L417-L426 HydrophobicContact CD1-CD1 4.39Å; L426-S438 CarbonylContact O-C 3.49Å; L426-S438 WeakPolarHBondContact O-CA 3.47Å; L426-L439 HydrophobicContact CB-CB 4.4Å; L426-L439 PolarHBondContact N-O 3.26Å; L426-L439 PolarHBondContact O-N 2.81Å
427Y98.9Very high97.5Very high5 Ų523.9 Ų23.92%0.0213%0.133CC..EExtended strand (participates in β ladder)trans-82.2140.1170.4-66.5-67000110.2L415 A416 A418 R437 L449 W482 L489 P504L415-Y427 WeakPolarHBondContact CA-O 3.49Å; A416-Y427 PolarHBondContact N-O 2.79Å; A416-Y427 PolarHBondContact O-N 3.36Å; A418-Y427 HydrophobicContact CB-CD2 4.15Å; A418-Y427 HydrophobicContact CB-CE2 3.68Å; Y427-R437 CarbonylContact C-O 3.55Å; Y427-R437 VanDerWaalsContact CA-O 3.32Å; Y427-R437 WeakPolarHBondContact CA-O 3.3Å; Y427-L449 HydrophobicContact CD1-CD2 3.89Å; Y427-L449 HydrophobicContact CE1-CD2 3.77Å; Y427-W482 HydrophobicContact CD2-CE3 4.24Å; Y427-W482 HydrophobicContact CE2-CD2 4.07Å; Y427-W482 AromaticContact CE2-CE3 3.62Å; Y427-W482 HydrophobicContact CE2-CE3 3.62Å; Y427-W482 AromaticContact CE2-CZ3 3.95Å; Y427-W482 HydrophobicContact CE2-CZ3 3.95Å; Y427-L489 HydrophobicContact CD1-CD2 3.85Å; Y427-L489 HydrophobicContact CD2-CD1 3.61Å; Y427-L489 HydrophobicContact CD2-CD2 4.24Å; Y427-L489 HydrophobicContact CD2-CG 4.46Å; Y427-L489 HydrophobicContact CE1-CD2 4.39Å; Y427-L489 HydrophobicContact CE2-CD1 4.3Å; Y427-L489 HydrophobicContact CG-CD1 3.82Å; Y427-L489 HydrophobicContact CG-CD2 3.76Å; Y427-L489 HydrophobicContact CG-CG 4.42Å; Y427-P504 HydrophobicContact CE1-CB 4.37Å; Y427-P504 WeakPolarHBondContact OH-CB 3.13Å
428V98.9Very high97.5Very high0 Ų023 Ų230%013%0.129CC..EExtended strand (participates in β ladder)trans-127.5124.2-175.3-174.70000109.1I364 F409 P412 G414 L415 I436 R437I364-V428 HydrophobicContact CD1-CG1 3.97Å; I364-V428 HydrophobicContact CD1-CG2 4.19Å; I364-V428 HydrophobicContact CG1-CG2 4.34Å; F409-V428 HydrophobicContact CD1-CG1 4.07Å; F409-V428 HydrophobicContact CE1-CB 4.31Å; F409-V428 HydrophobicContact CE1-CG1 3.98Å; F409-V428 HydrophobicContact CE1-CG2 4.21Å; P412-V428 HydrophobicContact CB-CG1 3.75Å; G414-V428 CarbonylContact O-C 3.58Å; G414-V428 WeakPolarHBondContact O-CA 3.48Å; L415-V428 HydrophobicContact CD2-CB 4.4Å; L415-V428 HydrophobicContact CD2-CG1 4.3Å; L415-V428 HydrophobicContact CD2-CG2 3.87Å; V428-I436 WeakPolarHBondContact O-CA 3.23Å; V428-R437 PolarHBondContact N-O 2.82Å; V428-R437 PolarHBondContact O-N 2.79Å
429A98.9Very high97.5Very high0 Ų023 Ų230%013%0.129CC..EExtended strand (participates in β ladder)trans-81.9111.1163.300000108.3P412 S413 G414 I436 P477 V480P412-A429 WeakPolarHBondContact CA-O 3.35Å; S413-A429 PolarHBondContact N-O 3.35Å; G414-A429 PolarHBondContact O-N 2.88Å; A429-I436 HydrophobicContact CB-CD1 4.07Å; A429-P477 WeakPolarHBondContact CB-O 3.3Å; A429-V480 HydrophobicContact CB-CG1 4.01Å; A429-V480 HydrophobicContact CB-CG2 4.33Å
430D98.8Very high97.7Very high0 Ų020.9 Ų20.90%011%0.112CC..EExtended strand (participates in β ladder)trans-106.894.3-176-165.146.9000108.5F409 A410 S433 S434 S435 R437F409-D430 WeakPolarHBondContact CB-OD1 3.42Å; A410-D430 PolarHBondContact N-OD1 3.37Å; D430-S433 WeakPolarHBondContact CB-OG 3.3Å; D430-S433 VanDerWaalsContact CG-OG 3.22Å; D430-S433 PolarHBondContact O-OG 2.95Å; D430-S433 VanDerWaalsContact O-OG 3.12Å; D430-S433 PolarHBondContact OD2-OG 2.85Å; D430-S434 PolarHBondContact O-N 3.05Å; D430-S434 VanDerWaalsContact O-N 3.16Å; D430-S435 WeakPolarHBondContact CB-O 3.49Å; D430-S435 PolarHBondContact N-O 3.46Å; D430-S435 PolarHBondContact O-N 3.32Å; D430-R437 VanDerWaalsContact CG-NH2 3.3Å; D430-R437 IonicContact OD1-NH2 3.1Å; D430-R437 PolarHBondContact OD1-NH2 3.11Å; D430-R437 IonicContact OD2-CZ 3.65Å; D430-R437 VanDerWaalsContact OD2-CZ 3.31Å; D430-R437 IonicContact OD2-NE 2.68Å; D430-R437 PolarHBondContact OD2-NE 2.74Å; D430-R437 IonicContact OD2-NH2 3.47Å; D430-R437 PolarHBondContact OD2-NH2 2.56Å
431S98.6Very high97.7Very high0 Ų019.1 Ų19.10%011%0.105CC..THydrogen-bonded Turntrans-69.1-51-155.8-50.30000112.6A410 Q411 S413 S433 S434 H476 P477A410-S431 PolarHBondContact O-N 3.35Å; Q411-S431 WeakPolarHBondContact O-CB 3.41Å; Q411-S431 PolarHBondContact O-N 3.15Å; Q411-S431 PolarHBondContact O-OG 3.21Å; Q411-S431 VanDerWaalsContact O-OG 3.11Å; S413-S431 WeakPolarHBondContact CB-OG 3.23Å; S413-S431 PolarHBondContact OG-OG 2.95Å; S431-S433 VanDerWaalsContact C-N 3.28Å; S431-S433 PolarHBondContact O-N 3.44Å; S431-S434 WeakPolarHBondContact O-CA 3.48Å; S431-S434 PolarHBondContact O-N 2.96Å; S431-S434 PolarHBondContact O-OG 3.12Å; S431-H476 WeakPolarHBondContact O-CA 3.37Å; S431-P477 PolarHBondContact OG-O 3.04Å
432E96.6Very high97.5Very high2 Ų220.3 Ų20.31%0.00911%0.108CC..THydrogen-bonded Turntrans-71.5-24.4-175.6-71.4-64.7125.200112.2C88 K121 A410 Q411 S434 H476C88-E432 PolarHBondContact SG-OE1 2.88Å; C88-E432 VanDerWaalsContact SG-OE1 3.32Å; K121-E432 IonicContact NZ-OE2 3.77Å; K121-E432 PolarHBondContact NZ-OE2 2.94Å; A410-E432 HydrophobicContact CB-CB 3.84Å; A410-E432 WeakPolarHBondContact O-CB 3.43Å; A410-E432 PolarHBondContact O-N 2.85Å; Q411-E432 HydrophobicContact CB-CB 4.12Å; Q411-E432 HydrophobicContact CB-CG 3.46Å; Q411-E432 VanDerWaalsContact CB-CG 3.46Å; Q411-E432 HydrophobicContact CG-CG 4.22Å; E432-S434 VanDerWaalsContact C-N 3.32Å; E432-H476 IonicContact OE1-CD2 2.68Å; E432-H476 PolarHBondContact OE1-CD2 2.97Å; E432-H476 IonicContact OE1-NE2 2.99Å; E432-H476 PolarHBondContact OE1-NE2 2.79Å
433S97.8Very high97.4Very high0 Ų017.7 Ų17.70%09%0.088CC..THydrogen-bonded Turntrans-85-6.817171.30000113.7D430 S431 S435D430-S433 WeakPolarHBondContact CB-OG 3.3Å; D430-S433 VanDerWaalsContact CG-OG 3.22Å; D430-S433 PolarHBondContact O-OG 2.95Å; D430-S433 VanDerWaalsContact O-OG 3.12Å; D430-S433 PolarHBondContact OD2-OG 2.85Å; S431-S433 VanDerWaalsContact C-N 3.28Å; S431-S433 PolarHBondContact O-N 3.44Å; S433-S435 VanDerWaalsContact C-N 3.26Å; S433-S435 PolarHBondContact O-N 2.83Å; S433-S435 PolarHBondContact OG-OG 3.07Å
434S98.6Very high97.3Very high1 Ų115.2 Ų15.21%0.0078%0.079CC..THydrogen-bonded Turntrans49.646.9-174.7-66.60000112.6D430 S431 E432 G452 L474 H476D430-S434 PolarHBondContact O-N 3.05Å; D430-S434 VanDerWaalsContact O-N 3.16Å; S431-S434 WeakPolarHBondContact O-CA 3.48Å; S431-S434 PolarHBondContact O-N 2.96Å; S431-S434 PolarHBondContact O-OG 3.12Å; E432-S434 VanDerWaalsContact C-N 3.32Å; S434-G452 PolarHBondContact O-N 2.9Å; S434-G452 VanDerWaalsContact O-N 3.15Å; S434-L474 WeakPolarHBondContact CB-O 3.46Å; S434-H476 PolarHBondContact OG-N 2.85Å
435S98.8Very high97.4Very high0 Ų014.2 Ų14.20%07%0.072CC..EExtended strand (participates in β ladder)trans-135.8157.1-177780000112.9N398 D430 S433 V450N398-S435 PolarHBondContact OD1-OG 3.12Å; D430-S435 WeakPolarHBondContact CB-O 3.49Å; D430-S435 PolarHBondContact N-O 3.46Å; D430-S435 PolarHBondContact O-N 3.32Å; S433-S435 VanDerWaalsContact C-N 3.26Å; S433-S435 PolarHBondContact O-N 2.83Å; S433-S435 PolarHBondContact OG-OG 3.07Å; S435-V450 WeakPolarHBondContact CA-O 3.24Å
436I98.9Very high97.4Very high0 Ų014 Ų140%07%0.071CC..EExtended strand (participates in β ladder)trans-109.4135.8168.9-52.2-57.3000108.5V428 A429 L449 V450 L474 P477 V480 L489 V491V428-I436 WeakPolarHBondContact O-CA 3.23Å; A429-I436 HydrophobicContact CB-CD1 4.07Å; I436-L449 HydrophobicContact CB-CB 4.43Å; I436-L449 HydrophobicContact CB-CD2 4.46Å; I436-L449 HydrophobicContact CG2-CB 4.39Å; I436-L449 HydrophobicContact CG2-CD2 3.82Å; I436-L449 WeakPolarHBondContact O-CA 3.16Å; I436-L449 WeakPolarHBondContact O-CB 3.28Å; I436-L449 PolarHBondContact O-N 2.77Å; I436-V450 HydrophobicContact CB-CG2 3.85Å; I436-V450 HydrophobicContact CG1-CG2 3.88Å; I436-V450 PolarHBondContact N-O 3.15Å; I436-V450 PolarHBondContact O-N 3.35Å; I436-L474 HydrophobicContact CD1-CD1 4.1Å; I436-L474 HydrophobicContact CG1-CD1 3.69Å; I436-P477 HydrophobicContact CD1-CB 4.14Å; I436-P477 HydrophobicContact CD1-CG 4.1Å; I436-V480 HydrophobicContact CD1-CG1 3.87Å; I436-V480 HydrophobicContact CG2-CG1 4.32Å; I436-L489 HydrophobicContact CG2-CD2 3.69Å; I436-V491 HydrophobicContact CD1-CG1 3.76Å; I436-V491 HydrophobicContact CD1-CG2 4.19Å; I436-V491 HydrophobicContact CG1-CG1 4.26Å; I436-V491 HydrophobicContact CG1-CG2 4.01Å
437R98.8Very high97.4Very high0 Ų019.7 Ų19.70%010%0.095CC..EExtended strand (participates in β ladder)trans-128.8157.8-176.6-59.4-158.8-76.9168.2-14.8111.8R399 N400 S408 F409 Y427 V428 D430 K447R399-R437 PolarHBondContact O-NH1 3.19Å; N400-R437 WeakPolarHBondContact OD1-CD 3.43Å; S408-R437 VanDerWaalsContact O-CZ 3.24Å; S408-R437 PolarHBondContact O-NH1 3.25Å; S408-R437 PolarHBondContact O-NH2 3.3Å; F409-R437 VanDerWaalsContact CB-NH2 3.27Å; F409-R437 VanDerWaalsContact CD1-CZ 3.42Å; Y427-R437 CarbonylContact C-O 3.55Å; Y427-R437 VanDerWaalsContact CA-O 3.32Å; Y427-R437 WeakPolarHBondContact CA-O 3.3Å; V428-R437 PolarHBondContact N-O 2.82Å; V428-R437 PolarHBondContact O-N 2.79Å; D430-R437 VanDerWaalsContact CG-NH2 3.3Å; D430-R437 IonicContact OD1-NH2 3.1Å; D430-R437 PolarHBondContact OD1-NH2 3.11Å; D430-R437 IonicContact OD2-CZ 3.65Å; D430-R437 VanDerWaalsContact OD2-CZ 3.31Å; D430-R437 IonicContact OD2-NE 2.68Å; D430-R437 PolarHBondContact OD2-NE 2.74Å; D430-R437 IonicContact OD2-NH2 3.47Å; D430-R437 PolarHBondContact OD2-NH2 2.56Å; R437-K447 WeakPolarHBondContact CA-O 3.37Å
438S98.6Very high97.4Very high19 Ų1921 Ų2113%0.13310%0.102CC..EExtended strand (participates in β ladder)trans-117.2130.1173.264.10000109.5L426 V446 K447L426-S438 CarbonylContact O-C 3.49Å; L426-S438 WeakPolarHBondContact O-CA 3.47Å; S438-V446 WeakPolarHBondContact O-CA 3.45Å; S438-K447 PolarHBondContact N-O 3.15Å; S438-K447 PolarHBondContact O-N 2.88Å; S438-K447 PolarHBondContact OG-O 2.68Å
439L98.2Very high97.4Very high0 Ų021.3 Ų21.30%010%0.103CC..EExtended strand (participates in β ladder)trans-110.3112.3174.2170.858.8000108.8I364 W390 A391 C425 L426 L441 G444 V446I364-L439 HydrophobicContact CB-CD2 4.11Å; I364-L439 HydrophobicContact CG1-CD2 4.24Å; I364-L439 HydrophobicContact CG2-CD2 3.97Å; W390-L439 HydrophobicContact CD2-CD2 3.91Å; W390-L439 HydrophobicContact CE3-CD2 3.38Å; W390-L439 HydrophobicContact CE3-CG 4.15Å; W390-L439 HydrophobicContact CH2-CD1 4.19Å; W390-L439 HydrophobicContact CH2-CD2 3.69Å; W390-L439 HydrophobicContact CH2-CG 3.49Å; W390-L439 VanDerWaalsContact CH2-CG 3.49Å; W390-L439 HydrophobicContact CZ2-CD1 4.09Å; W390-L439 HydrophobicContact CZ2-CD2 4.18Å; W390-L439 HydrophobicContact CZ2-CG 3.9Å; W390-L439 HydrophobicContact CZ3-CD2 3.28Å; W390-L439 HydrophobicContact CZ3-CG 3.65Å; A391-L439 HydrophobicContact CB-CD1 3.95Å; A391-L439 HydrophobicContact CB-CD2 3.84Å; C425-L439 CarbonylContact C-O 3.6Å; C425-L439 VanDerWaalsContact CA-O 3.27Å; C425-L439 WeakPolarHBondContact CA-O 3.27Å; C425-L439 WeakPolarHBondContact CB-O 3.44Å; L426-L439 HydrophobicContact CB-CB 4.4Å; L426-L439 PolarHBondContact N-O 3.26Å; L426-L439 PolarHBondContact O-N 2.81Å; L439-L441 PolarHBondContact O-N 3.46Å; L439-G444 WeakPolarHBondContact CD1-O 3.41Å; L439-V446 HydrophobicContact CD1-CG2 3.62Å
440A97.2Very high97.4Very high16 Ų1621.3 Ų21.313%0.13210%0.103CC..EExtended strand (participates in β ladder)trans-69.8127.8-173.300000112W390 K442 D443 G444 A445W390-A440 WeakPolarHBondContact CZ2-O 3.43Å; A440-K442 PolarHBondContact O-N 2.75Å; A440-D443 WeakPolarHBondContact CB-OD1 3.33Å; A440-G444 VanDerWaalsContact O-CA 3.28Å; A440-G444 WeakPolarHBondContact O-CA 3.22Å; A440-G444 PolarHBondContact O-N 2.83Å; A440-A445 HydrophobicContact CB-CB 4.35Å; A440-A445 PolarHBondContact N-O 2.8Å
441L94.4Very high97.4Very high28 Ų2821.3 Ų21.315%0.14710%0.103CC..THydrogen-bonded Turntrans-70.1-17177.6-63.5167.8000112.4W355 P375 W390 L417 S424 L439W355-L441 HydrophobicContact CZ2-CD2 4.03Å; P375-L441 WeakPolarHBondContact CB-O 3.42Å; P375-L441 WeakPolarHBondContact CG-O 3.41Å; W390-L441 HydrophobicContact CH2-CD2 3.81Å; W390-L441 HydrophobicContact CZ3-CD2 4.33Å; L417-L441 HydrophobicContact CD1-CD1 3.72Å; L417-L441 HydrophobicContact CD1-CD2 4.09Å; L417-L441 HydrophobicContact CD1-CG 4.46Å; S424-L441 WeakPolarHBondContact O-CB 3.42Å; S424-L441 PolarHBondContact O-N 2.86Å; L439-L441 PolarHBondContact O-N 3.46Å
442K91.7Very high97.2Very high172 Ų17221.3 Ų21.375%0.74810%0.103SC*.THydrogen-bonded Turntrans-80-40.7-179.5-176174.8-178.8172.70113.6A440A440-K442 PolarHBondContact O-N 2.75Å
443D92.1Very high97.2Very high44 Ų4425.9 Ų25.924%0.23513%0.125CC..THydrogen-bonded Turntrans-1432.8-169.568.7-4.9000115.1K376 A440 A445K376-D443 HydrophobicContact CD-CB 3.87Å; K376-D443 HydrophobicContact CG-CB 4.28Å; K376-D443 IonicContact NZ-OD2 2.63Å; A440-D443 WeakPolarHBondContact CB-OD1 3.33Å; D443-A445 VanDerWaalsContact C-N 3.26Å; D443-A445 PolarHBondContact O-N 3.37Å; D443-A445 WeakPolarHBondContact OD1-CB 3.38Å; D443-A445 PolarHBondContact OD1-N 3.13Å
444G94.9Very high97Very high0 Ų036.4 Ų36.40%016%0.164CC..  trans7411.5178.600000114.4P404 L439 A440 V446P404-G444 WeakPolarHBondContact CA-O 3.38Å; P404-G444 VanDerWaalsContact CB-O 3.28Å; P404-G444 WeakPolarHBondContact CB-O 3.36Å; L439-G444 WeakPolarHBondContact CD1-O 3.41Å; A440-G444 VanDerWaalsContact O-CA 3.28Å; A440-G444 WeakPolarHBondContact O-CA 3.22Å; A440-G444 PolarHBondContact O-N 2.83Å; G444-V446 PolarHBondContact O-N 3.29Å
445A97.6Very high96.9Very high4 Ų440.1 Ų40.13%0.03318%0.184CC..  trans-65.2124177.500000111A440 D443A440-A445 HydrophobicContact CB-CB 4.35Å; A440-A445 PolarHBondContact N-O 2.8Å; D443-A445 VanDerWaalsContact C-N 3.26Å; D443-A445 PolarHBondContact O-N 3.37Å; D443-A445 WeakPolarHBondContact OD1-CB 3.38Å; D443-A445 PolarHBondContact OD1-N 3.13Å
446V98.6Very high96.8Very high3 Ų341.4 Ų41.42%0.01819%0.193CC..EExtended strand (participates in β ladder)trans-92.5122.9173.2-178.50000108.9A391 N401 A407 F409 S438 L439 G444A391-V446 HydrophobicContact CB-CG2 4.23Å; N401-V446 PolarHBondContact N-O 3.2Å; N401-V446 VanDerWaalsContact N-O 3.09Å; N401-V446 PolarHBondContact O-N 2.83Å; A407-V446 HydrophobicContact CB-CB 3.62Å; A407-V446 HydrophobicContact CB-CG1 4.15Å; A407-V446 HydrophobicContact CB-CG2 3.53Å; F409-V446 HydrophobicContact CE1-CG1 4.33Å; F409-V446 HydrophobicContact CE2-CG2 4.18Å; F409-V446 HydrophobicContact CZ-CG1 3.92Å; F409-V446 HydrophobicContact CZ-CG2 3.79Å; S438-V446 WeakPolarHBondContact O-CA 3.45Å; L439-V446 HydrophobicContact CD1-CG2 3.62Å; G444-V446 PolarHBondContact O-N 3.29Å
447K98.4Very high96.6Very high120 Ų12046.6 Ų46.652%0.52222%0.22SC..EExtended strand (participates in β ladder)trans-128.6146.5-177.5-60.3174.7-174.6168.20111R437 S438R437-K447 WeakPolarHBondContact CA-O 3.37Å; S438-K447 PolarHBondContact N-O 3.15Å; S438-K447 PolarHBondContact O-N 2.88Å; S438-K447 PolarHBondContact OG-O 2.68Å
448H98.6Very high96.5Very high33 Ų3348.5 Ų48.515%0.15323%0.23CC..EExtended strand (participates in β ladder)trans-67.2136.4172.2171.5-89.3000111.4N400 G451 K507N400-H448 PolarHBondContact OD1-N 3.13Å; H448-G451 PolarHBondContact NE2-O 3.31Å; H448-K507 PolarHBondContact O-NZ 2.78Å
449L98.8Very high96.3Very high6 Ų648.4 Ų48.43%0.03123%0.228CC..EExtended strand (participates in β ladder)trans-106.9-68.1170-166.965.8000111.4Y427 I436 L489 V502 P504 K507Y427-L449 HydrophobicContact CD1-CD2 3.89Å; Y427-L449 HydrophobicContact CE1-CD2 3.77Å; I436-L449 HydrophobicContact CB-CB 4.43Å; I436-L449 HydrophobicContact CB-CD2 4.46Å; I436-L449 HydrophobicContact CG2-CB 4.39Å; I436-L449 HydrophobicContact CG2-CD2 3.82Å; I436-L449 WeakPolarHBondContact O-CA 3.16Å; I436-L449 WeakPolarHBondContact O-CB 3.28Å; I436-L449 PolarHBondContact O-N 2.77Å; L449-L489 HydrophobicContact CD2-CD2 3.72Å; L449-V502 HydrophobicContact CD2-CG1 3.87Å; L449-V502 HydrophobicContact CG-CG1 4.13Å; L449-P504 HydrophobicContact CD1-CB 4.05Å; L449-K507 HydrophobicContact CD1-CG 4.38Å
450V98.9Very high96Very high0 Ų053.8 Ų53.80%025%0.251CS..EExtended strand (participates in β ladder)trans-148.9161.7-178.7-64.50000111.3S435 I436 G469 A472 L474 V502 K507 C509S435-V450 WeakPolarHBondContact CA-O 3.24Å; I436-V450 HydrophobicContact CB-CG2 3.85Å; I436-V450 HydrophobicContact CG1-CG2 3.88Å; I436-V450 PolarHBondContact N-O 3.15Å; I436-V450 PolarHBondContact O-N 3.35Å; V450-G469 VanDerWaalsContact CA-O 3.3Å; V450-G469 WeakPolarHBondContact CA-O 3.47Å; V450-A472 HydrophobicContact CB-CB 4.27Å; V450-L474 HydrophobicContact CG2-CD1 4.39Å; V450-V502 HydrophobicContact CG1-CG1 3.95Å; V450-V502 HydrophobicContact CG2-CG1 4.34Å; V450-V502 HydrophobicContact CG2-CG2 3.87Å; V450-K507 HydrophobicContact CG1-CB 4.45Å; V450-K507 VanDerWaalsContact CG1-O 3.31Å; V450-K507 WeakPolarHBondContact CG1-O 3.23Å; V450-C509 HydrophobicContact CB-CB 4.3Å; V450-C509 HydrophobicContact CG1-CB 4.08Å; V450-C509 HydrophobicContact CG2-CB 4.39Å
451G98.5Very high95.9Very high0 Ų053.5 Ų53.50%025%0.249CC..EExtended strand (participates in β ladder)trans81.5176.5178.500000113.8H448 G469 A472H448-G451 PolarHBondContact NE2-O 3.31Å; G451-G469 PolarHBondContact N-O 3.19Å; G451-A472 WeakPolarHBondContact CA-O 3.5Å
452G96.2Very high96Very high0 Ų054.6 Ų54.60%025%0.252CS..SBendtrans62.4-153.7-178.200000114.9S434 K473S434-G452 PolarHBondContact O-N 2.9Å; S434-G452 VanDerWaalsContact O-N 3.15Å; G452-K473 PolarHBondContact O-NZ 3.24Å
453E95.1Very high96.3Very high98 Ų9847.2 Ų47.246%0.45823%0.226SC..  trans-138.7-174.6175.7-145.5-170.6155.500111.2N458 A461E453-N458 PolarHBondContact OE2-ND2 3.34Å; E453-A461 HydrophobicContact CB-CB 3.69Å
454R94.6Very high96.6Very high220 Ų22048.1 Ų48.183%0.8323%0.23SC*.SBendtrans-83.6-28-179.4-64.7-175.3-179-162.82.4113.6P456R454-P456 VanDerWaalsContact O-CD 3.3Å; R454-P456 WeakPolarHBondContact O-CD 3.42Å
455D96.9Very high96.8Very high79 Ų7951.6 Ų51.642%0.42225%0.252SS..  trans-70.5114.9175.4-178.20.4000108.9L457 N458D455-L457 PolarHBondContact O-N 2.95Å; D455-L457 PolarHBondContact OD1-N 2.92Å; D455-N458 HydrophobicContact CB-CB 3.98Å; D455-N458 PolarHBondContact O-N 2.78Å
456P95.9Very high96.8Very high28 Ų2854.8 Ų54.818%0.18227%0.268CS..THydrogen-bonded Turntrans-64.6-19.4-179.127.9-36.2000113.3E397 N398 R399 R454E397-P456 WeakPolarHBondContact CB-O 3.35Å; N398-P456 PolarHBondContact N-O 3.29Å; R399-P456 HydrophobicContact CB-CB 3.9Å; R399-P456 HydrophobicContact CG-CB 4.22Å; R454-P456 VanDerWaalsContact O-CD 3.3Å; R454-P456 WeakPolarHBondContact O-CD 3.42Å
457L95.1Very high96.8Very high109 Ų10955.1 Ų55.157%0.57127%0.272SS*.THydrogen-bonded Turntrans-89.8-11.5179.1-58.1-179.3000112.8E397 D455 L459E397-L457 HydrophobicContact CG-CD2 3.92Å; D455-L457 PolarHBondContact O-N 2.95Å; D455-L457 PolarHBondContact OD1-N 2.92Å; L457-L459 PolarHBondContact O-N 3.43Å
458N95.3Very high96.8Very high39 Ų3955.2 Ų55.221%0.20927%0.272CS..  trans-81.999.5179.3-173.27.5000111.1E453 D455 F460E453-N458 PolarHBondContact OE2-ND2 3.34Å; D455-N458 HydrophobicContact CB-CB 3.98Å; D455-N458 PolarHBondContact O-N 2.78Å; N458-F460 PolarHBondContact OD1-N 3.4Å
459L94.4Very high96.8Very high18 Ų1854 Ų549%0.09427%0.269CS..  trans-92.38.4173.7-57.8-178.8000113.4E396 A410 L457E396-L459 HydrophobicContact CG-CD1 3.85Å; A410-L459 HydrophobicContact CB-CD2 3.79Å; L457-L459 PolarHBondContact O-N 3.43Å
460F92.9Very high96.8Very high113 Ų11355.6 Ų55.650%0.49628%0.279SS..  trans-109.213-178.1-58.7-90.3000112.7K121 W161 N458 F462K121-F460 HydrophobicContact CD-CE1 4.4Å; K121-F460 HydrophobicContact CG-CD1 4.43Å; K121-F460 HydrophobicContact CG-CE1 4.03Å; W161-F460 HydrophobicContact CZ3-CE1 4.32Å; W161-F460 HydrophobicContact CZ3-CZ 4.28Å; N458-F460 PolarHBondContact OD1-N 3.4Å; F460-F462 VanDerWaalsContact C-CD1 3.48Å; F460-F462 HydrophobicContact CB-CD1 4.49Å; F460-F462 HydrophobicContact CB-CE1 4.01Å; F460-F462 HydrophobicContact CD1-CE1 4.06Å; F460-F462 HydrophobicContact CG-CE1 4.5Å; F460-F462 WeakPolarHBondContact O-CD1 3.22Å; F460-F462 PolarHBondContact O-N 2.92Å
461A95.5Very high96.8Very high9 Ų961 Ų617%0.07431%0.308CS..  trans-84.150.3-178.900000113.4E453 K473E453-A461 HydrophobicContact CB-CB 3.69Å; A461-K473 WeakPolarHBondContact O-CD 3.34Å
462F97.1Very high96.8Very high51 Ų5161 Ų6122%0.22431%0.308CS..  trans-102172.1-177.853-106.3000113F122 P123 F460 L474 Q475F122-F462 HydrophobicContact CD1-CB 4.1Å; F122-F462 AromaticContact CD1-CD1 3.42Å; F122-F462 HydrophobicContact CD1-CD1 3.42Å; F122-F462 VanDerWaalsContact CD1-CD1 3.42Å; F122-F462 AromaticContact CD1-CD2 3.99Å; F122-F462 HydrophobicContact CD1-CD2 3.99Å; F122-F462 AromaticContact CD1-CE1 3.68Å; F122-F462 HydrophobicContact CD1-CE1 3.68Å; F122-F462 HydrophobicContact CD1-CE2 4.26Å; F122-F462 AromaticContact CD1-CG 3.56Å; F122-F462 HydrophobicContact CD1-CG 3.56Å; F122-F462 HydrophobicContact CD1-CZ 4.1Å; F122-F462 HydrophobicContact CE1-CB 3.79Å; F122-F462 AromaticContact CE1-CD1 3.18Å; F122-F462 HydrophobicContact CE1-CD1 3.18Å; F122-F462 HydrophobicContact CE1-CD2 4.43Å; F122-F462 AromaticContact CE1-CE1 3.77Å; F122-F462 HydrophobicContact CE1-CE1 3.77Å; F122-F462 AromaticContact CE1-CG 3.56Å; F122-F462 HydrophobicContact CE1-CG 3.56Å; F122-F462 HydrophobicContact CZ-CD1 4.24Å; P123-F462 VanDerWaalsContact CD-CE2 3.48Å; P123-F462 HydrophobicContact CG-CE2 4.05Å; F460-F462 VanDerWaalsContact C-CD1 3.48Å; F460-F462 HydrophobicContact CB-CD1 4.49Å; F460-F462 HydrophobicContact CB-CE1 4.01Å; F460-F462 HydrophobicContact CD1-CE1 4.06Å; F460-F462 HydrophobicContact CG-CE1 4.5Å; F460-F462 WeakPolarHBondContact O-CD1 3.22Å; F460-F462 PolarHBondContact O-N 2.92Å; F462-L474 CarbonylContact C-O 3.52Å; F462-L474 VanDerWaalsContact CA-O 3.26Å; F462-L474 WeakPolarHBondContact CA-O 3.22Å; F462-L474 WeakPolarHBondContact CB-O 3.42Å; F462-Q475 HydrophobicContact CB-CG 4.34Å
463G97.3Very high96.9Very high18 Ų1863 Ų6319%0.18632%0.317CS..  trans152.7-166.817600000111.7K473 L474 N496G463-K473 CarbonylContact O-C 3.6Å; G463-L474 PolarHBondContact N-O 2.93Å; G463-L474 CarbonylContact O-C 3.54Å; G463-L474 VanDerWaalsContact O-CA 3.26Å; G463-L474 WeakPolarHBondContact O-CA 3.33Å; G463-L474 PolarHBondContact O-N 2.86Å; G463-L474 VanDerWaalsContact O-N 3.12Å; G463-L474 VanDerWaalsContact O-O 3.07Å; G463-N496 PolarHBondContact O-ND2 3.18Å
464D98.4Very high97.1Very high63 Ų6358.3 Ų58.334%0.33730%0.295SS..  trans-128.785.5178.3-176.517.1000110.8N496 K498 K500D464-N496 HydrophobicContact CB-CB 4.41Å; D464-K498 IonicContact OD1-NZ 3.81Å; D464-K498 IonicContact OD2-NZ 3.65Å; D464-K498 PolarHBondContact OD2-NZ 2.87Å; D464-K500 WeakPolarHBondContact OD1-CE 3.26Å; D464-K500 IonicContact OD1-NZ 2.76Å; D464-K500 PolarHBondContact OD1-NZ 3.27Å
465V98.6Very high97.3Very high73 Ų7348.5 Ų48.544%0.44226%0.258SS..BIsolated β-bridgetrans-134.3124.6-178.1-177.30000109.2A472 K473V465-A472 CarbonylContact O-C 3.58Å; V465-A472 VanDerWaalsContact O-CA 3.29Å; V465-A472 WeakPolarHBondContact O-CA 3.47Å; V465-K473 HydrophobicContact CB-CB 3.91Å; V465-K473 HydrophobicContact CB-CG 4.11Å; V465-K473 HydrophobicContact CG2-CB 4.09Å; V465-K473 HydrophobicContact CG2-CG 4.14Å; V465-K473 PolarHBondContact N-O 3.06Å; V465-K473 PolarHBondContact O-N 3.48Å
466D98.8Very high97.3Very high70 Ų7045 Ų4537%0.37424%0.239SC..  trans-76.5135.4168.6-70.1-5.2000109.2K500 T510 T511D466-K500 IonicContact OD1-NZ 3.26Å; D466-K500 PolarHBondContact OD1-NZ 3.09Å; D466-T510 HydrophobicContact CB-CG2 4.48Å; D466-T510 WeakPolarHBondContact OD2-CA 3.11Å; D466-T511 VanDerWaalsContact CG-N 3.25Å; D466-T511 PolarHBondContact OD1-N 3.41Å; D466-T511 VanDerWaalsContact OD1-N 3.12Å; D466-T511 PolarHBondContact OD1-OG1 3.14Å; D466-T511 PolarHBondContact OD2-N 2.77Å; D466-T511 PolarHBondContact OD2-OG1 3.38Å
467G98.6Very high97.5Very high11 Ų1143.6 Ų43.611%0.11323%0.23CC..EExtended strand (participates in β ladder)trans177.8-177.5-168.800000113.4Q508 C509G467-Q508 VanDerWaalsContact C-NE2 3.31Å; G467-Q508 PolarHBondContact O-NE2 3.46Å; G467-Q508 VanDerWaalsContact O-NE2 3.11Å; G467-C509 PolarHBondContact N-O 2.9Å; G467-C509 PolarHBondContact O-N 2.88Å
468K98.6Very high97.6Very high121 Ų12139.1 Ų39.153%0.52621%0.207SC..EExtended strand (participates in β ladder)trans-106.8128.5-178.1179.2172.1169.1167.80111.1V470 D471 T506 K507K468-V470 PolarHBondContact O-N 3.4Å; K468-D471 WeakPolarHBondContact O-CB 3.49Å; K468-D471 PolarHBondContact O-N 3.13Å; K468-T506 WeakPolarHBondContact CD-O 3.47Å; K468-T506 WeakPolarHBondContact CE-O 3.42Å; K468-K507 CarbonylContact C-O 3.55Å; K468-K507 VanDerWaalsContact CA-O 3.31Å; K468-K507 WeakPolarHBondContact CA-O 3.32Å; K468-K507 HydrophobicContact CG-CB 4.32Å
469G98.5Very high97.8Very high8 Ų837.3 Ų37.38%0.08220%0.197CC..G310 helixtrans56.7-121.4177.400000111.7V450 G451 D471 A472 K507V450-G469 VanDerWaalsContact CA-O 3.3Å; V450-G469 WeakPolarHBondContact CA-O 3.47Å; G451-G469 PolarHBondContact N-O 3.19Å; G469-D471 PolarHBondContact O-N 2.7Å; G469-A472 PolarHBondContact O-N 2.77Å; G469-K507 PolarHBondContact N-O 3.38Å
470V97.6Very high98Very high39 Ų3936.6 Ų36.624%0.23619%0.194CC..G310 helixtrans-71.6-15.9-179.6-63.30000113.2K468 A472 K473K468-V470 PolarHBondContact O-N 3.4Å; V470-A472 VanDerWaalsContact C-N 3.27Å; V470-K473 PolarHBondContact O-NZ 2.99Å
471D98.3Very high98.3Very high113 Ų11331.5 Ų31.560%0.60417%0.173SC*.G310 helixtrans-75.3-23.3177.9-57.8-28.2000111.3K468 G469K468-D471 WeakPolarHBondContact O-CB 3.49Å; K468-D471 PolarHBondContact O-N 3.13Å; G469-D471 PolarHBondContact O-N 2.7Å
472A98.7Very high98.4Very high0 Ų032.3 Ų32.30%017%0.174CC..SBendtrans-68146.116800000110.2V450 G451 V465 G469 V470 C509V450-A472 HydrophobicContact CB-CB 4.27Å; G451-A472 WeakPolarHBondContact CA-O 3.5Å; V465-A472 CarbonylContact O-C 3.58Å; V465-A472 VanDerWaalsContact O-CA 3.29Å; V465-A472 WeakPolarHBondContact O-CA 3.47Å; G469-A472 PolarHBondContact O-N 2.77Å; V470-A472 VanDerWaalsContact C-N 3.27Å; A472-C509 HydrophobicContact CB-CB 3.7Å
473K98.7Very high98.4Very high43 Ų4330.1 Ų30.119%0.18717%0.165CC..BIsolated β-bridgetrans-127.6137.9172.2-65.7-76.4170-87.80109.7G452 A461 G463 V465 V470 K500G452-K473 PolarHBondContact O-NZ 3.24Å; A461-K473 WeakPolarHBondContact O-CD 3.34Å; G463-K473 CarbonylContact O-C 3.6Å; V465-K473 HydrophobicContact CB-CB 3.91Å; V465-K473 HydrophobicContact CB-CG 4.11Å; V465-K473 HydrophobicContact CG2-CB 4.09Å; V465-K473 HydrophobicContact CG2-CG 4.14Å; V465-K473 PolarHBondContact N-O 3.06Å; V465-K473 PolarHBondContact O-N 3.48Å; V470-K473 PolarHBondContact O-NZ 2.99Å; K473-K500 PolarHBondContact O-NZ 3.42Å
474L98.8Very high98.3Very high0 Ų031.9 Ų31.90%018%0.177CC..  trans-125.1168177.5-57.5173.7000107.8S434 I436 V450 F462 G463 P477 D493 K500S434-L474 WeakPolarHBondContact CB-O 3.46Å; I436-L474 HydrophobicContact CD1-CD1 4.1Å; I436-L474 HydrophobicContact CG1-CD1 3.69Å; V450-L474 HydrophobicContact CG2-CD1 4.39Å; F462-L474 CarbonylContact C-O 3.52Å; F462-L474 VanDerWaalsContact CA-O 3.26Å; F462-L474 WeakPolarHBondContact CA-O 3.22Å; F462-L474 WeakPolarHBondContact CB-O 3.42Å; G463-L474 PolarHBondContact N-O 2.93Å; G463-L474 CarbonylContact O-C 3.54Å; G463-L474 VanDerWaalsContact O-CA 3.26Å; G463-L474 WeakPolarHBondContact O-CA 3.33Å; G463-L474 PolarHBondContact O-N 2.86Å; G463-L474 VanDerWaalsContact O-N 3.12Å; G463-L474 VanDerWaalsContact O-O 3.07Å; L474-P477 HydrophobicContact CB-CG 4.3Å; L474-P477 HydrophobicContact CD1-CB 4.48Å; L474-P477 HydrophobicContact CD1-CG 4.14Å; L474-D493 WeakPolarHBondContact CA-OD1 3.18Å; L474-D493 WeakPolarHBondContact CB-OD1 3.47Å; L474-D493 HydrophobicContact CD2-CB 4.26Å; L474-D493 WeakPolarHBondContact CD2-OD2 3.42Å; L474-K500 HydrophobicContact CD2-CD 3.73Å; L474-K500 HydrophobicContact CD2-CG 4.39Å
475Q98.6Very high98Very high13 Ų1336.1 Ų36.16%0.06120%0.195CC..SBendtrans-139.7108.1175.2-159.5-178.714100109.1F122 F462 D493 Y495 N496F122-Q475 HydrophobicContact CB-CG 4.43Å; F122-Q475 HydrophobicContact CD1-CG 3.7Å; F122-Q475 HydrophobicContact CE1-CG 4.31Å; F122-Q475 HydrophobicContact CG-CG 4.33Å; F462-Q475 HydrophobicContact CB-CG 4.34Å; Q475-D493 PolarHBondContact N-OD1 3.46Å; Q475-Y495 HydrophobicContact CG-CD2 4.36Å; Q475-Y495 WeakPolarHBondContact O-CB 3.23Å; Q475-Y495 PolarHBondContact O-N 3.07Å; Q475-Y495 VanDerWaalsContact O-N 3.13Å; Q475-N496 VanDerWaalsContact CB-OD1 3.23Å; Q475-N496 WeakPolarHBondContact CB-OD1 3.14Å; Q475-N496 PolarHBondContact N-ND2 2.65Å; Q475-N496 PolarHBondContact NE2-OD1 2.8Å
476H98.4Very high97.8Very high5 Ų535.5 Ų35.52%0.02319%0.188CC..SBendtrans46.958.2178.9-151.7-99.3000114.2C88 F122 Q411 S431 E432 S434 L478 S494 Y495C88-H476 PolarHBondContact O-NE2 3.04Å; F122-H476 AromaticContact CE2-CD2 3.78Å; Q411-H476 PolarHBondContact NE2-NE2 3.45Å; S431-H476 WeakPolarHBondContact O-CA 3.37Å; E432-H476 IonicContact OE1-CD2 2.68Å; E432-H476 PolarHBondContact OE1-CD2 2.97Å; E432-H476 IonicContact OE1-NE2 2.99Å; E432-H476 PolarHBondContact OE1-NE2 2.79Å; S434-H476 PolarHBondContact OG-N 2.85Å; H476-L478 PolarHBondContact O-N 3.03Å; H476-S494 VanDerWaalsContact O-CB 3.29Å; H476-S494 WeakPolarHBondContact O-CB 3.34Å; H476-S494 PolarHBondContact O-OG 2.87Å; H476-Y495 HydrophobicContact CB-CD1 4.05Å; H476-Y495 HydrophobicContact CB-CD2 3.47Å; H476-Y495 VanDerWaalsContact CB-CD2 3.47Å; H476-Y495 HydrophobicContact CB-CE1 4.24Å; H476-Y495 HydrophobicContact CB-CE2 3.68Å; H476-Y495 HydrophobicContact CB-CG 3.66Å; H476-Y495 AromaticContact CG-CE2 3.83Å; H476-Y495 AromaticContact CG-CZ 3.88Å; H476-Y495 AromaticContact ND1-CE1 3.93Å; H476-Y495 AromaticContact ND1-CZ 3.73Å
477P98.8Very high97.7Very high0 Ų034 Ų340%018%0.183CC..EExtended strand (participates in β ladder)trans-69.7120.2-179.230-34.9000110.7A429 S431 I436 L474 V491 A492A429-P477 WeakPolarHBondContact CB-O 3.3Å; S431-P477 PolarHBondContact OG-O 3.04Å; I436-P477 HydrophobicContact CD1-CB 4.14Å; I436-P477 HydrophobicContact CD1-CG 4.1Å; L474-P477 HydrophobicContact CB-CG 4.3Å; L474-P477 HydrophobicContact CD1-CB 4.48Å; L474-P477 HydrophobicContact CD1-CG 4.14Å; P477-V491 HydrophobicContact CB-CG1 3.86Å; P477-A492 VanDerWaalsContact CA-O 3.26Å; P477-A492 WeakPolarHBondContact CA-O 3.06Å
478L98.8Very high97.7Very high14 Ų1437.3 Ų37.37%0.07319%0.192CC..EExtended strand (participates in β ladder)trans-97.9-23.1-175-70.4172.3000113.1K227 S413 G414 H476 A492 S494 G535K227-L478 PolarHBondContact NZ-O 3.22Å; S413-L478 CarbonylContact C-O 3.45Å; G414-L478 WeakPolarHBondContact CA-O 3.38Å; G414-L478 PolarHBondContact N-O 2.81Å; H476-L478 PolarHBondContact O-N 3.03Å; L478-A492 PolarHBondContact N-O 2.83Å; L478-S494 VanDerWaalsContact CB-OG 3.3Å; L478-S494 WeakPolarHBondContact CB-OG 3.39Å; L478-S494 VanDerWaalsContact CG-OG 3.24Å; L478-S494 WeakPolarHBondContact CG-OG 3.28Å; L478-S494 PolarHBondContact N-OG 3.44Å; L478-G535 WeakPolarHBondContact CB-O 3.41Å
479G98.7Very high97.7Very high1 Ų131.6 Ų31.61%0.0117%0.167CC..EExtended strand (participates in β ladder)trans-132.8144.1-171.700000113.8V491 A492 I537G479-V491 CarbonylContact O-C 3.58Å; G479-V491 WeakPolarHBondContact O-CA 3.41Å; G479-A492 PolarHBondContact O-N 2.81Å; G479-I537 VanDerWaalsContact C-CG2 3.48Å
480V98.9Very high97.7Very high4 Ų431.6 Ų31.62%0.02416%0.164CC..EExtended strand (participates in β ladder)trans-133.3145.3169.6-78.90000110.9A416 A429 I436 L489 Y490 V491A416-V480 HydrophobicContact CB-CB 4.2Å; A416-V480 HydrophobicContact CB-CG2 3.88Å; A429-V480 HydrophobicContact CB-CG1 4.01Å; A429-V480 HydrophobicContact CB-CG2 4.33Å; I436-V480 HydrophobicContact CD1-CG1 3.87Å; I436-V480 HydrophobicContact CG2-CG1 4.32Å; V480-L489 HydrophobicContact CB-CD1 4.12Å; V480-L489 HydrophobicContact CG1-CD2 4.34Å; V480-L489 HydrophobicContact CG1-CG 4.48Å; V480-Y490 CarbonylContact C-O 3.53Å; V480-Y490 WeakPolarHBondContact CA-O 3.38Å; V480-V491 HydrophobicContact CG1-CG2 4.17Å
481A98.6Very high97.8Very high6 Ų629.7 Ų29.75%0.0515%0.153CC..EExtended strand (participates in β ladder)trans-138.2128.4175.200000111.1Y490 I537 I539 L544A481-Y490 PolarHBondContact N-O 2.83Å; A481-Y490 PolarHBondContact O-N 3.46Å; A481-I537 HydrophobicContact CB-CG1 4.2Å; A481-I537 HydrophobicContact CB-CG2 4.04Å; A481-I539 HydrophobicContact CB-CB 4.5Å; A481-I539 HydrophobicContact CB-CG2 4.38Å; A481-L544 HydrophobicContact CB-CD1 4.36Å
482W98.3Very high97.8Very high25 Ų2524.3 Ų24.310%0.09512%0.124CC..EExtended strand (participates in β ladder)trans-95.6131.7-178.5175-115.5000112A416 A418 E420 W423 Y427 S487 R488 L489 P504 I539A416-W482 HydrophobicContact CB-CB 4.02Å; A418-W482 HydrophobicContact CB-CD2 3.83Å; A418-W482 HydrophobicContact CB-CG 3.84Å; A418-W482 HydrophobicContact CB-CZ2 4.28Å; E420-W482 VanDerWaalsContact OE1-CE2 3.28Å; E420-W482 VanDerWaalsContact OE1-CZ2 3.3Å; E420-W482 WeakPolarHBondContact OE1-CZ2 3.32Å; E420-W482 PolarHBondContact OE1-NE1 2.86Å; W423-W482 AromaticContact CD1-CH2 3.99Å; W423-W482 AromaticContact CD1-CZ2 3.45Å; W423-W482 VanDerWaalsContact CD1-CZ2 3.45Å; W423-W482 HydrophobicContact CD2-CH2 4.06Å; W423-W482 HydrophobicContact CD2-CZ2 4.29Å; W423-W482 AromaticContact CE2-CH2 3.68Å; W423-W482 AromaticContact CE2-CZ2 3.91Å; W423-W482 HydrophobicContact CG-CH2 4.26Å; W423-W482 HydrophobicContact CG-CZ2 4.04Å; W423-W482 HydrophobicContact CZ2-CH2 4.09Å; W423-W482 AromaticContact NE1-CH2 3.64Å; W423-W482 AromaticContact NE1-CZ2 3.36Å; Y427-W482 HydrophobicContact CD2-CE3 4.24Å; Y427-W482 HydrophobicContact CE2-CD2 4.07Å; Y427-W482 AromaticContact CE2-CE3 3.62Å; Y427-W482 HydrophobicContact CE2-CE3 3.62Å; Y427-W482 AromaticContact CE2-CZ3 3.95Å; Y427-W482 HydrophobicContact CE2-CZ3 3.95Å; W482-S487 VanDerWaalsContact CH2-CA 3.5Å; W482-R488 VanDerWaalsContact CE3-O 3.24Å; W482-L489 HydrophobicContact CB-CD1 4.35Å; W482-L489 HydrophobicContact CE3-CB 4.13Å; W482-L489 HydrophobicContact CE3-CD1 4.32Å; W482-L489 HydrophobicContact CZ3-CB 4.41Å; W482-P504 HydrophobicContact CH2-CG 3.99Å; W482-P504 HydrophobicContact CZ3-CG 3.78Å; W482-I539 WeakPolarHBondContact O-CG2 3.37Å
483S97Very high97.8Very high6 Ų624.3 Ų24.34%0.04212%0.124CC..EExtended strand (participates in β ladder)trans-108.7104.9170-176.70000110.2Q486 S487 R488S483-Q486 PolarHBondContact OG-N 3.06Å; S483-S487 VanDerWaalsContact O-CA 3.29Å; S483-S487 WeakPolarHBondContact O-CA 3.49Å; S483-S487 PolarHBondContact O-N 2.74Å; S483-R488 PolarHBondContact N-O 3.38Å; S483-R488 PolarHBondContact O-N 3.48Å
484A94.4Very high97.8Very high54 Ų5422.3 Ų22.345%0.44612%0.116SC..THydrogen-bonded Turntrans-63-42.2176.400000111.8E420 Q486 S487E420-A484 WeakPolarHBondContact OE1-CB 3.4Å; A484-Q486 VanDerWaalsContact C-N 3.33Å; A484-Q486 PolarHBondContact O-N 3.1Å; A484-S487 PolarHBondContact O-N 3.16Å
485E92.2Very high97.8Very high152 Ų15222.8 Ų22.871%0.7112%0.117SC*.THydrogen-bonded Turntrans-59.7-42.3-179.3-65.5179.3-175.700112.5
486Q94.5Very high97.8Very high61 Ų6122.6 Ų22.629%0.28512%0.117SC..THydrogen-bonded Turntrans-94.6-11.4-177.2-58.3177.81.300112.6S483 A484 R488 Y490 N542S483-Q486 PolarHBondContact OG-N 3.06Å; A484-Q486 VanDerWaalsContact C-N 3.33Å; A484-Q486 PolarHBondContact O-N 3.1Å; Q486-R488 VanDerWaalsContact C-N 3.29Å; Q486-R488 HydrophobicContact CB-CB 4.22Å; Q486-R488 HydrophobicContact CB-CG 3.98Å; Q486-R488 WeakPolarHBondContact O-CG 3.47Å; Q486-R488 PolarHBondContact O-N 2.91Å; Q486-Y490 PolarHBondContact OE1-OH 3.12Å; Q486-N542 PolarHBondContact NE2-OD1 2.93Å
487S96.8Very high97.8Very high39 Ų3922.9 Ų22.927%0.27312%0.118SC..THydrogen-bonded Turntrans50.550.7-169-67.20000111.7W482 S483 A484W482-S487 VanDerWaalsContact CH2-CA 3.5Å; S483-S487 VanDerWaalsContact O-CA 3.29Å; S483-S487 WeakPolarHBondContact O-CA 3.49Å; S483-S487 PolarHBondContact O-N 2.74Å; A484-S487 PolarHBondContact O-N 3.16Å
488R98.2Very high97.8Very high80 Ų8024.2 Ų24.230%0.30212%0.124SC..EExtended strand (participates in β ladder)trans-131.9141.3-177.6-67.7-64.7175.7-109.917.8110.8W482 S483 Q486 Y490 V501 D503W482-R488 VanDerWaalsContact CE3-O 3.24Å; S483-R488 PolarHBondContact N-O 3.38Å; S483-R488 PolarHBondContact O-N 3.48Å; Q486-R488 VanDerWaalsContact C-N 3.29Å; Q486-R488 HydrophobicContact CB-CB 4.22Å; Q486-R488 HydrophobicContact CB-CG 3.98Å; Q486-R488 WeakPolarHBondContact O-CG 3.47Å; Q486-R488 PolarHBondContact O-N 2.91Å; R488-Y490 HydrophobicContact CB-CE2 4.16Å; R488-V501 HydrophobicContact CB-CG2 4.12Å; R488-V501 HydrophobicContact CG-CG2 4.3Å; R488-D503 IonicContact CZ-OD2 3.39Å; R488-D503 VanDerWaalsContact NH1-CG 3.25Å; R488-D503 IonicContact NH1-OD1 3.92Å; R488-D503 IonicContact NH1-OD2 3.19Å; R488-D503 PolarHBondContact NH1-OD2 3.42Å; R488-D503 IonicContact NH2-OD2 3.01Å; R488-D503 PolarHBondContact NH2-OD2 2.98Å
489L98.8Very high97.8Very high0 Ų023.5 Ų23.50%012%0.12CC..EExtended strand (participates in β ladder)trans-105.7127.3172.5-175.872.2000109.1A416 Y427 I436 L449 V480 W482 V501 V502A416-L489 HydrophobicContact CB-CD1 4.23Å; Y427-L489 HydrophobicContact CD1-CD2 3.85Å; Y427-L489 HydrophobicContact CD2-CD1 3.61Å; Y427-L489 HydrophobicContact CD2-CD2 4.24Å; Y427-L489 HydrophobicContact CD2-CG 4.46Å; Y427-L489 HydrophobicContact CE1-CD2 4.39Å; Y427-L489 HydrophobicContact CE2-CD1 4.3Å; Y427-L489 HydrophobicContact CG-CD1 3.82Å; Y427-L489 HydrophobicContact CG-CD2 3.76Å; Y427-L489 HydrophobicContact CG-CG 4.42Å; I436-L489 HydrophobicContact CG2-CD2 3.69Å; L449-L489 HydrophobicContact CD2-CD2 3.72Å; V480-L489 HydrophobicContact CB-CD1 4.12Å; V480-L489 HydrophobicContact CG1-CD2 4.34Å; V480-L489 HydrophobicContact CG1-CG 4.48Å; W482-L489 HydrophobicContact CB-CD1 4.35Å; W482-L489 HydrophobicContact CE3-CB 4.13Å; W482-L489 HydrophobicContact CE3-CD1 4.32Å; W482-L489 HydrophobicContact CZ3-CB 4.41Å; L489-V501 CarbonylContact O-C 3.54Å; L489-V501 WeakPolarHBondContact O-CA 3.27Å; L489-V502 HydrophobicContact CB-CB 4.24Å; L489-V502 PolarHBondContact N-O 2.84Å; L489-V502 PolarHBondContact O-N 2.87Å
490Y98.9Very high97.8Very high8 Ų823.5 Ų23.53%0.03112%0.12CC..EExtended strand (participates in β ladder)trans-99.2139.4174.7-62.6-77.6000109.5V480 A481 Q486 R488 K500 V501 L512 I539 L544 L559V480-Y490 CarbonylContact C-O 3.53Å; V480-Y490 WeakPolarHBondContact CA-O 3.38Å; A481-Y490 PolarHBondContact N-O 2.83Å; A481-Y490 PolarHBondContact O-N 3.46Å; Q486-Y490 PolarHBondContact OE1-OH 3.12Å; R488-Y490 HydrophobicContact CB-CE2 4.16Å; Y490-K500 CarbonylContact C-O 3.04Å; Y490-K500 WeakPolarHBondContact CA-O 3.42Å; Y490-V501 HydrophobicContact CD1-CB 4.13Å; Y490-V501 HydrophobicContact CD1-CG2 4.1Å; Y490-V501 HydrophobicContact CE1-CB 4.06Å; Y490-V501 HydrophobicContact CE1-CG2 3.73Å; Y490-L512 HydrophobicContact CD1-CD2 3.69Å; Y490-L512 HydrophobicContact CE1-CD2 3.62Å; Y490-I539 HydrophobicContact CD2-CD1 4.04Å; Y490-I539 HydrophobicContact CE2-CD1 3.63Å; Y490-L544 HydrophobicContact CD1-CD2 4.08Å; Y490-L544 HydrophobicContact CD2-CD1 4.03Å; Y490-L544 HydrophobicContact CG-CD1 3.93Å; Y490-L544 HydrophobicContact CG-CD2 4.19Å; Y490-L559 HydrophobicContact CE1-CD1 4.46Å; Y490-L559 HydrophobicContact CE1-CD2 4.42Å; Y490-L559 HydrophobicContact CE2-CD1 4.28Å; Y490-L559 WeakPolarHBondContact OH-CD1 3.36Å
491V98.9Very high97.8Very high0 Ų024.3 Ų24.30%013%0.125CC..EExtended strand (participates in β ladder)trans-125.8126.2-175.4-176.50000108.2I436 P477 G479 V480 D493 I499 K500 V502I436-V491 HydrophobicContact CD1-CG1 3.76Å; I436-V491 HydrophobicContact CD1-CG2 4.19Å; I436-V491 HydrophobicContact CG1-CG1 4.26Å; I436-V491 HydrophobicContact CG1-CG2 4.01Å; P477-V491 HydrophobicContact CB-CG1 3.86Å; G479-V491 CarbonylContact O-C 3.58Å; G479-V491 WeakPolarHBondContact O-CA 3.41Å; V480-V491 HydrophobicContact CG1-CG2 4.17Å; V491-D493 PolarHBondContact O-N 2.89Å; V491-I499 CarbonylContact O-C 3.25Å; V491-I499 WeakPolarHBondContact O-CA 3.4Å; V491-K500 HydrophobicContact CB-CB 4.3Å; V491-K500 PolarHBondContact N-O 2.9Å; V491-K500 PolarHBondContact O-N 3.2Å; V491-V502 HydrophobicContact CG2-CG2 3.87Å
492A98.8Very high97.8Very high0 Ų024 Ų240%012%0.123CC..EExtended strand (participates in β ladder)trans-81.8100.3163.400000107.7P477 L478 G479 S494 I499 P534 I537P477-A492 VanDerWaalsContact CA-O 3.26Å; P477-A492 WeakPolarHBondContact CA-O 3.06Å; L478-A492 PolarHBondContact N-O 2.83Å; G479-A492 PolarHBondContact O-N 2.81Å; A492-S494 PolarHBondContact O-N 3.48Å; A492-S494 PolarHBondContact O-OG 2.81Å; A492-I499 HydrophobicContact CB-CD1 4.17Å; A492-P534 HydrophobicContact CB-CB 4.37Å; A492-P534 HydrophobicContact CB-CG 4.41Å; A492-I537 HydrophobicContact CB-CB 4.3Å; A492-I537 HydrophobicContact CB-CG2 4.17Å
493D98.8Very high97.8Very high0 Ų024 Ų240%013%0.125CC..EExtended strand (participates in β ladder)trans-89.180.1179.7-170.718.2000108.5L474 Q475 V491 Y495 N496 H497 K498 K500L474-D493 WeakPolarHBondContact CA-OD1 3.18Å; L474-D493 WeakPolarHBondContact CB-OD1 3.47Å; L474-D493 HydrophobicContact CD2-CB 4.26Å; L474-D493 WeakPolarHBondContact CD2-OD2 3.42Å; Q475-D493 PolarHBondContact N-OD1 3.46Å; V491-D493 PolarHBondContact O-N 2.89Å; D493-Y495 PolarHBondContact O-N 3.37Å; D493-N496 VanDerWaalsContact CG-ND2 3.32Å; D493-N496 CarbonylContact O-C 3.3Å; D493-N496 PolarHBondContact O-N 3.38Å; D493-N496 PolarHBondContact OD1-ND2 2.76Å; D493-N496 PolarHBondContact OD2-ND2 2.76Å; D493-H497 PolarHBondContact O-N 3.14Å; D493-K498 PolarHBondContact N-O 3.01Å; D493-K498 PolarHBondContact O-N 2.87Å; D493-K500 HydrophobicContact CB-CG 4.08Å; D493-K500 WeakPolarHBondContact OD2-CE 3.48Å; D493-K500 IonicContact OD2-NZ 3.63Å
494S98.7Very high97.8Very high0 Ų024.4 Ų24.40%013%0.127CC..G310 helixtrans-62.2-49.2-152.4-250000113.2H476 L478 A492 N496 H497 E533 P534H476-S494 VanDerWaalsContact O-CB 3.29Å; H476-S494 WeakPolarHBondContact O-CB 3.34Å; H476-S494 PolarHBondContact O-OG 2.87Å; L478-S494 VanDerWaalsContact CB-OG 3.3Å; L478-S494 WeakPolarHBondContact CB-OG 3.39Å; L478-S494 VanDerWaalsContact CG-OG 3.24Å; L478-S494 WeakPolarHBondContact CG-OG 3.28Å; L478-S494 PolarHBondContact N-OG 3.44Å; A492-S494 PolarHBondContact O-N 3.48Å; A492-S494 PolarHBondContact O-OG 2.81Å; S494-N496 VanDerWaalsContact C-N 3.27Å; S494-N496 PolarHBondContact O-N 2.68Å; S494-H497 PolarHBondContact O-N 2.89Å; S494-H497 PolarHBondContact O-ND1 2.79Å; S494-E533 WeakPolarHBondContact O-CA 3.38Å; S494-P534 PolarHBondContact OG-O 2.88Å
495Y98.4Very high98Very high10 Ų1030.2 Ų30.24%0.03914%0.142CC..G310 helixtrans-80.9-10-176.8-72.97.8000112.8Y87 C88 F122 N124 E125 Q475 H476 D493 H497 E533Y87-Y495 WeakPolarHBondContact CD2-OH 3.2Å; Y87-Y495 HydrophobicContact CE2-CE1 4.13Å; Y87-Y495 AromaticContact CE2-CZ 3.71Å; Y87-Y495 WeakPolarHBondContact CE2-OH 3.29Å; C88-Y495 WeakPolarHBondContact CA-OH 3.38Å; C88-Y495 HydrophobicContact CB-CE2 3.79Å; C88-Y495 WeakPolarHBondContact CB-OH 3.44Å; F122-Y495 HydrophobicContact CB-CD2 3.92Å; F122-Y495 HydrophobicContact CB-CE2 4.26Å; F122-Y495 HydrophobicContact CD2-CD2 4.07Å; F122-Y495 AromaticContact CD2-CE2 3.84Å; F122-Y495 HydrophobicContact CD2-CE2 3.84Å; F122-Y495 HydrophobicContact CG-CD2 4.01Å; F122-Y495 HydrophobicContact CG-CE2 4.23Å; N124-Y495 HydrophobicContact CB-CD2 4Å; N124-Y495 HydrophobicContact CB-CG 3.89Å; N124-Y495 WeakPolarHBondContact ND2-CD1 3.27Å; E125-Y495 HydrophobicContact CG-CD2 4.47Å; E125-Y495 HydrophobicContact CG-CE2 3.84Å; Q475-Y495 HydrophobicContact CG-CD2 4.36Å; Q475-Y495 WeakPolarHBondContact O-CB 3.23Å; Q475-Y495 PolarHBondContact O-N 3.07Å; Q475-Y495 VanDerWaalsContact O-N 3.13Å; H476-Y495 HydrophobicContact CB-CD1 4.05Å; H476-Y495 HydrophobicContact CB-CD2 3.47Å; H476-Y495 VanDerWaalsContact CB-CD2 3.47Å; H476-Y495 HydrophobicContact CB-CE1 4.24Å; H476-Y495 HydrophobicContact CB-CE2 3.68Å; H476-Y495 HydrophobicContact CB-CG 3.66Å; H476-Y495 AromaticContact CG-CE2 3.83Å; H476-Y495 AromaticContact CG-CZ 3.88Å; H476-Y495 AromaticContact ND1-CE1 3.93Å; H476-Y495 AromaticContact ND1-CZ 3.73Å; D493-Y495 PolarHBondContact O-N 3.37Å; Y495-H497 VanDerWaalsContact C-N 3.32Å; Y495-E533 HydrophobicContact CD1-CG 3.96Å; Y495-E533 HydrophobicContact CE1-CG 4.18Å
496N98.5Very high98.3Very high10 Ų1025.9 Ų25.95%0.05313%0.126CC..G310 helixtrans-91.31.6166.2-68-28.7000112.2G463 D464 Q475 D493 S494 K498G463-N496 PolarHBondContact O-ND2 3.18Å; D464-N496 HydrophobicContact CB-CB 4.41Å; Q475-N496 VanDerWaalsContact CB-OD1 3.23Å; Q475-N496 WeakPolarHBondContact CB-OD1 3.14Å; Q475-N496 PolarHBondContact N-ND2 2.65Å; Q475-N496 PolarHBondContact NE2-OD1 2.8Å; D493-N496 VanDerWaalsContact CG-ND2 3.32Å; D493-N496 CarbonylContact O-C 3.3Å; D493-N496 PolarHBondContact O-N 3.38Å; D493-N496 PolarHBondContact OD1-ND2 2.76Å; D493-N496 PolarHBondContact OD2-ND2 2.76Å; S494-N496 VanDerWaalsContact C-N 3.27Å; S494-N496 PolarHBondContact O-N 2.68Å; N496-K498 WeakPolarHBondContact O-CG 3.31Å; N496-K498 PolarHBondContact O-N 3.46Å
497H98.3Very high98.5Very high11 Ų1126.6 Ų26.65%0.05113%0.128CC..THydrogen-bonded Turntrans53.438.3179.4-47.5-49.4000113.4N124 D493 S494 Y495 A518 F531 E533N124-H497 PolarHBondContact OD1-CE1 2.88Å; N124-H497 PolarHBondContact OD1-NE2 3.28Å; D493-H497 PolarHBondContact O-N 3.14Å; S494-H497 PolarHBondContact O-N 2.89Å; S494-H497 PolarHBondContact O-ND1 2.79Å; Y495-H497 VanDerWaalsContact C-N 3.32Å; H497-A518 PolarHBondContact CD2-N 3.32Å; H497-F531 WeakPolarHBondContact O-CD2 3.31Å; H497-E533 PolarHBondContact ND1-N 2.87Å
498K98.6Very high98.6Very high27 Ų2728.1 Ų28.112%0.11713%0.131CC..EExtended strand (participates in β ladder)trans-133.9153.4-171.4-82.3171.6177.41790112.2D464 D493 N496 T511 A513 G516D464-K498 IonicContact OD1-NZ 3.81Å; D464-K498 IonicContact OD2-NZ 3.65Å; D464-K498 PolarHBondContact OD2-NZ 2.87Å; D493-K498 PolarHBondContact N-O 3.01Å; D493-K498 PolarHBondContact O-N 2.87Å; N496-K498 WeakPolarHBondContact O-CG 3.31Å; N496-K498 PolarHBondContact O-N 3.46Å; K498-T511 HydrophobicContact CD-CG2 3.89Å; K498-T511 HydrophobicContact CG-CG2 4.21Å; K498-A513 WeakPolarHBondContact CA-O 3.38Å; K498-G516 VanDerWaalsContact CE-CA 3.42Å
499I98.8Very high98.6Very high0 Ų024.3 Ų24.30%012%0.117CC..EExtended strand (participates in β ladder)trans-101.6123.1161.7-52.3-52.9000107.6V491 A492 L512 A513 F531 P534 I537 L544 V546 L557V491-I499 CarbonylContact O-C 3.25Å; V491-I499 WeakPolarHBondContact O-CA 3.4Å; A492-I499 HydrophobicContact CB-CD1 4.17Å; I499-L512 HydrophobicContact CG2-CD2 4.06Å; I499-L512 WeakPolarHBondContact O-CA 3.35Å; I499-L512 WeakPolarHBondContact O-CB 3.2Å; I499-L512 PolarHBondContact O-N 3.23Å; I499-A513 HydrophobicContact CB-CB 4.28Å; I499-A513 PolarHBondContact N-O 3.19Å; I499-A513 PolarHBondContact O-N 3.1Å; I499-A513 VanDerWaalsContact O-N 3.08Å; I499-F531 HydrophobicContact CD1-CZ 4.45Å; I499-F531 HydrophobicContact CG1-CD2 4.47Å; I499-F531 HydrophobicContact CG1-CE1 4.29Å; I499-F531 HydrophobicContact CG1-CE2 3.8Å; I499-F531 HydrophobicContact CG1-CZ 3.7Å; I499-P534 HydrophobicContact CD1-CB 4.48Å; I499-P534 HydrophobicContact CD1-CG 4.31Å; I499-I537 HydrophobicContact CD1-CD1 4.23Å; I499-I537 HydrophobicContact CG2-CD1 3.83Å; I499-L544 HydrophobicContact CG2-CD2 3.91Å; I499-V546 HydrophobicContact CD1-CG1 3.9Å; I499-V546 HydrophobicContact CD1-CG2 3.92Å; I499-V546 HydrophobicContact CG1-CG2 4.12Å; I499-L557 HydrophobicContact CG1-CD2 4.44Å
500K98.8Very high98.6Very high0 Ų026.9 Ų26.90%013%0.132CC..EExtended strand (participates in β ladder)trans-103.8157.3173.2-59.4-147.7177.8-165.60111D464 D466 K473 L474 Y490 V491 D493 C509 T510D464-K500 WeakPolarHBondContact OD1-CE 3.26Å; D464-K500 IonicContact OD1-NZ 2.76Å; D464-K500 PolarHBondContact OD1-NZ 3.27Å; D466-K500 IonicContact OD1-NZ 3.26Å; D466-K500 PolarHBondContact OD1-NZ 3.09Å; K473-K500 PolarHBondContact O-NZ 3.42Å; L474-K500 HydrophobicContact CD2-CD 3.73Å; L474-K500 HydrophobicContact CD2-CG 4.39Å; Y490-K500 CarbonylContact C-O 3.04Å; Y490-K500 WeakPolarHBondContact CA-O 3.42Å; V491-K500 HydrophobicContact CB-CB 4.3Å; V491-K500 PolarHBondContact N-O 2.9Å; V491-K500 PolarHBondContact O-N 3.2Å; D493-K500 HydrophobicContact CB-CG 4.08Å; D493-K500 WeakPolarHBondContact OD2-CE 3.48Å; D493-K500 IonicContact OD2-NZ 3.63Å; K500-C509 VanDerWaalsContact CD-SG 3.59Å; K500-T510 CarbonylContact C-O 3.55Å; K500-T510 WeakPolarHBondContact CA-O 3.48Å
501V98.8Very high98.6Very high21 Ų2128.7 Ų28.713%0.12714%0.144CC..EExtended strand (participates in β ladder)trans-121.6135173.261.50000109.2R488 L489 Y490 C509 T510 L512R488-V501 HydrophobicContact CB-CG2 4.12Å; R488-V501 HydrophobicContact CG-CG2 4.3Å; L489-V501 CarbonylContact O-C 3.54Å; L489-V501 WeakPolarHBondContact O-CA 3.27Å; Y490-V501 HydrophobicContact CD1-CB 4.13Å; Y490-V501 HydrophobicContact CD1-CG2 4.1Å; Y490-V501 HydrophobicContact CE1-CB 4.06Å; Y490-V501 HydrophobicContact CE1-CG2 3.73Å; V501-C509 WeakPolarHBondContact O-CA 3.32Å; V501-T510 WeakPolarHBondContact CG1-OG1 3.34Å; V501-T510 PolarHBondContact N-O 3.22Å; V501-T510 PolarHBondContact O-N 3.24Å; V501-L512 HydrophobicContact CB-CB 4.31Å; V501-L512 HydrophobicContact CG1-CB 4.21Å
502V98.9Very high98.5Very high0 Ų030.5 Ų30.50%015%0.154CC..EExtended strand (participates in β ladder)trans-119.7128-179-178.70000109.3L449 V450 L489 V491 P504 Q508 C509L449-V502 HydrophobicContact CD2-CG1 3.87Å; L449-V502 HydrophobicContact CG-CG1 4.13Å; V450-V502 HydrophobicContact CG1-CG1 3.95Å; V450-V502 HydrophobicContact CG2-CG1 4.34Å; V450-V502 HydrophobicContact CG2-CG2 3.87Å; L489-V502 HydrophobicContact CB-CB 4.24Å; L489-V502 PolarHBondContact N-O 2.84Å; L489-V502 PolarHBondContact O-N 2.87Å; V491-V502 HydrophobicContact CG2-CG2 3.87Å; V502-P504 VanDerWaalsContact O-CD 3.3Å; V502-P504 WeakPolarHBondContact O-CD 3.25Å; V502-Q508 CarbonylContact C-O 3.1Å; V502-Q508 VanDerWaalsContact CA-O 3.27Å; V502-Q508 WeakPolarHBondContact CA-O 3.47Å; V502-C509 HydrophobicContact CG2-CB 4.06Å
503D98.6Very high98.5Very high26 Ų2630.5 Ų30.514%0.13915%0.154CC..EExtended strand (participates in β ladder)trans-89.1107.6164178.5-43.2000108.1R488 K505 T506 K507 Q508R488-D503 IonicContact CZ-OD2 3.39Å; R488-D503 VanDerWaalsContact NH1-CG 3.25Å; R488-D503 IonicContact NH1-OD1 3.92Å; R488-D503 IonicContact NH1-OD2 3.19Å; R488-D503 PolarHBondContact NH1-OD2 3.42Å; R488-D503 IonicContact NH2-OD2 3.01Å; R488-D503 PolarHBondContact NH2-OD2 2.98Å; D503-K505 VanDerWaalsContact C-N 3.27Å; D503-K505 PolarHBondContact O-N 2.92Å; D503-K505 WeakPolarHBondContact OD1-CA 3.28Å; D503-K505 WeakPolarHBondContact OD1-CB 3.1Å; D503-K505 PolarHBondContact OD1-N 2.89Å; D503-T506 WeakPolarHBondContact CB-OG1 3.48Å; D503-T506 VanDerWaalsContact CG-OG1 3.27Å; D503-T506 PolarHBondContact O-N 2.81Å; D503-T506 PolarHBondContact OD1-N 3.29Å; D503-T506 PolarHBondContact OD1-OG1 2.76Å; D503-K507 WeakPolarHBondContact O-CA 3.39Å; D503-K507 PolarHBondContact O-N 3.25Å; D503-Q508 PolarHBondContact N-O 2.69Å; D503-Q508 PolarHBondContact O-N 3.43Å
504P98.1Very high98.4Very high13 Ų1330.8 Ų30.88%0.08416%0.157CC..THydrogen-bonded Turntrans-70-20-174.426.8-36000114.4W423 Y427 L449 W482 V502W423-P504 HydrophobicContact CE3-CB 4.25Å; W423-P504 HydrophobicContact CE3-CG 4.02Å; W423-P504 HydrophobicContact CH2-CB 4.35Å; W423-P504 HydrophobicContact CH2-CG 3.6Å; W423-P504 HydrophobicContact CZ2-CG 4.23Å; W423-P504 HydrophobicContact CZ3-CB 3.78Å; W423-P504 HydrophobicContact CZ3-CG 3.48Å; W423-P504 VanDerWaalsContact CZ3-CG 3.48Å; Y427-P504 HydrophobicContact CE1-CB 4.37Å; Y427-P504 WeakPolarHBondContact OH-CB 3.13Å; L449-P504 HydrophobicContact CD1-CB 4.05Å; W482-P504 HydrophobicContact CH2-CG 3.99Å; W482-P504 HydrophobicContact CZ3-CG 3.78Å; V502-P504 VanDerWaalsContact O-CD 3.3Å; V502-P504 WeakPolarHBondContact O-CD 3.25Å
505K97.3Very high98.1Very high177 Ų17733.3 Ų33.377%0.7718%0.178SC*.THydrogen-bonded Turntrans-74.3-44.9176.8-177.4176.3-178.2177.90110.9W423 D503W423-K505 HydrophobicContact CH2-CB 4.04Å; W423-K505 HydrophobicContact CZ3-CB 4.44Å; D503-K505 VanDerWaalsContact C-N 3.27Å; D503-K505 PolarHBondContact O-N 2.92Å; D503-K505 WeakPolarHBondContact OD1-CA 3.28Å; D503-K505 WeakPolarHBondContact OD1-CB 3.1Å; D503-K505 PolarHBondContact OD1-N 2.89Å
506T98.1Very high97.8Very high60 Ų6034.1 Ų34.137%0.36819%0.189SC..THydrogen-bonded Turntrans-89.9-15.8-17964.80000112.9K468 D503 Q508K468-T506 WeakPolarHBondContact CD-O 3.47Å; K468-T506 WeakPolarHBondContact CE-O 3.42Å; D503-T506 WeakPolarHBondContact CB-OG1 3.48Å; D503-T506 VanDerWaalsContact CG-OG1 3.27Å; D503-T506 PolarHBondContact O-N 2.81Å; D503-T506 PolarHBondContact OD1-N 3.29Å; D503-T506 PolarHBondContact OD1-OG1 2.76Å; T506-Q508 PolarHBondContact O-N 2.87Å; T506-Q508 WeakPolarHBondContact OG1-CB 3.48Å; T506-Q508 PolarHBondContact OG1-N 3.41Å
507K98.6Very high97.4Very high76 Ų7640.9 Ų40.933%0.3322%0.22SC..THydrogen-bonded Turntrans59.823.6-169.1-53.6-170.9173.1-156.60113.5H448 L449 V450 K468 G469 D503H448-K507 PolarHBondContact O-NZ 2.78Å; L449-K507 HydrophobicContact CD1-CG 4.38Å; V450-K507 HydrophobicContact CG1-CB 4.45Å; V450-K507 VanDerWaalsContact CG1-O 3.31Å; V450-K507 WeakPolarHBondContact CG1-O 3.23Å; K468-K507 CarbonylContact C-O 3.55Å; K468-K507 VanDerWaalsContact CA-O 3.31Å; K468-K507 WeakPolarHBondContact CA-O 3.32Å; K468-K507 HydrophobicContact CG-CB 4.32Å; G469-K507 PolarHBondContact N-O 3.38Å; D503-K507 WeakPolarHBondContact O-CA 3.39Å; D503-K507 PolarHBondContact O-N 3.25Å
508Q98.8Very high97.1Very high72 Ų7242.5 Ų42.534%0.33624%0.236SC..EExtended strand (participates in β ladder)trans-78.7127.9175.4-175.964.252.700109.4G467 V502 D503 T506 T510G467-Q508 VanDerWaalsContact C-NE2 3.31Å; G467-Q508 PolarHBondContact O-NE2 3.46Å; G467-Q508 VanDerWaalsContact O-NE2 3.11Å; V502-Q508 CarbonylContact C-O 3.1Å; V502-Q508 VanDerWaalsContact CA-O 3.27Å; V502-Q508 WeakPolarHBondContact CA-O 3.47Å; D503-Q508 PolarHBondContact N-O 2.69Å; D503-Q508 PolarHBondContact O-N 3.43Å; T506-Q508 PolarHBondContact O-N 2.87Å; T506-Q508 WeakPolarHBondContact OG1-CB 3.48Å; T506-Q508 PolarHBondContact OG1-N 3.41Å; Q508-T510 HydrophobicContact CG-CG2 4.11Å
509C98.9Very high96.9Very high0 Ų042.2 Ų42.20%024%0.24CC..EExtended strand (participates in β ladder)trans-110.8132.2170.3-1740000108.9V450 G467 A472 K500 V501 V502V450-C509 HydrophobicContact CB-CB 4.3Å; V450-C509 HydrophobicContact CG1-CB 4.08Å; V450-C509 HydrophobicContact CG2-CB 4.39Å; G467-C509 PolarHBondContact N-O 2.9Å; G467-C509 PolarHBondContact O-N 2.88Å; A472-C509 HydrophobicContact CB-CB 3.7Å; K500-C509 VanDerWaalsContact CD-SG 3.59Å; V501-C509 WeakPolarHBondContact O-CA 3.32Å; V502-C509 HydrophobicContact CG2-CB 4.06Å
510T98.7Very high96.6Very high54 Ų5445.4 Ų45.433%0.33126%0.257SS..EExtended strand (participates in β ladder)trans-141.2152.2176.750.70000111.1D466 K500 V501 Q508 L512D466-T510 HydrophobicContact CB-CG2 4.48Å; D466-T510 WeakPolarHBondContact OD2-CA 3.11Å; K500-T510 CarbonylContact C-O 3.55Å; K500-T510 WeakPolarHBondContact CA-O 3.48Å; V501-T510 WeakPolarHBondContact CG1-OG1 3.34Å; V501-T510 PolarHBondContact N-O 3.22Å; V501-T510 PolarHBondContact O-N 3.24Å; Q508-T510 HydrophobicContact CG-CG2 4.11Å; T510-L512 PolarHBondContact O-N 3.13Å
511T98.6Very high96.4Very high45 Ų4547.8 Ų47.828%0.27628%0.277SS..EExtended strand (participates in β ladder)trans-67.1125.6173.2-60.50000110D466 K498D466-T511 VanDerWaalsContact CG-N 3.25Å; D466-T511 PolarHBondContact OD1-N 3.41Å; D466-T511 VanDerWaalsContact OD1-N 3.12Å; D466-T511 PolarHBondContact OD1-OG1 3.14Å; D466-T511 PolarHBondContact OD2-N 2.77Å; D466-T511 PolarHBondContact OD2-OG1 3.38Å; K498-T511 HydrophobicContact CD-CG2 3.89Å; K498-T511 HydrophobicContact CG-CG2 4.21Å
512L98.1Very high95.9Very high39 Ų3949.7 Ų49.720%0.20429%0.286CS..EExtended strand (participates in β ladder)trans-92.9-50.4173.7177.271.7000110.7Y490 I499 V501 T510 F526 L544 L559Y490-L512 HydrophobicContact CD1-CD2 3.69Å; Y490-L512 HydrophobicContact CE1-CD2 3.62Å; I499-L512 HydrophobicContact CG2-CD2 4.06Å; I499-L512 WeakPolarHBondContact O-CA 3.35Å; I499-L512 WeakPolarHBondContact O-CB 3.2Å; I499-L512 PolarHBondContact O-N 3.23Å; V501-L512 HydrophobicContact CB-CB 4.31Å; V501-L512 HydrophobicContact CG1-CB 4.21Å; T510-L512 PolarHBondContact O-N 3.13Å; L512-F526 HydrophobicContact CD1-CD2 3.98Å; L512-F526 HydrophobicContact CD1-CE2 4.07Å; L512-F526 HydrophobicContact CD2-CE2 4.43Å; L512-F526 HydrophobicContact CG-CD2 3.92Å; L512-F526 HydrophobicContact CG-CE2 4.15Å; L512-F526 WeakPolarHBondContact O-CB 3.41Å; L512-L544 HydrophobicContact CD2-CD2 4.18Å; L512-L559 HydrophobicContact CD2-CD2 4.07Å
513A97.8Very high94.7Very high0 Ų051 Ų510%030%0.3CS..EExtended strand (participates in β ladder)trans-148.2156.8-174.600000111.3K498 I499 F526 T529 F531 L557K498-A513 WeakPolarHBondContact CA-O 3.38Å; I499-A513 HydrophobicContact CB-CB 4.28Å; I499-A513 PolarHBondContact N-O 3.19Å; I499-A513 PolarHBondContact O-N 3.1Å; I499-A513 VanDerWaalsContact O-N 3.08Å; A513-F526 WeakPolarHBondContact CA-O 3.45Å; A513-F526 HydrophobicContact CB-CB 3.62Å; A513-F526 HydrophobicContact CB-CD2 4.3Å; A513-F526 HydrophobicContact CB-CG 3.9Å; A513-T529 HydrophobicContact CB-CG2 3.95Å; A513-F531 HydrophobicContact CB-CE2 4.04Å; A513-F531 HydrophobicContact CB-CZ 4.39Å; A513-L557 HydrophobicContact CB-CD2 3.61Å
514G96.9Very high93.6Very high6 Ų655 Ų556%0.06233%0.327CS..  trans110128.7179.700000112.5G516 F526 T529G514-G516 PolarHBondContact O-N 3.23Å; G514-F526 PolarHBondContact N-O 3.07Å; G514-T529 CarbonylContact C-O 3.54Å; G514-T529 WeakPolarHBondContact CA-O 3.2Å
515A92.8Very high93Very high53 Ų5359.3 Ų59.344%0.43835%0.346SS..  trans-69.5-19.5176.300000113.1T529A515-T529 PolarHBondContact N-O 3.45Å
516G91.2Very high92.8Very high27 Ų2751.4 Ų51.428%0.27831%0.312SS..SBendtrans92.42.1-177.200000115.1K498 G514K498-G516 VanDerWaalsContact CE-CA 3.42Å; G514-G516 PolarHBondContact O-N 3.23Å
517E90Very high92.4Very high151 Ų15152.7 Ų52.771%0.70632%0.32SS*.SBendtrans-121.7146.6174.9-65.7176.9-179.500109.1G519E517-G519 PolarHBondContact O-N 2.87Å
518A93.4Very high92Very high46 Ų4655.7 Ų55.738%0.3833%0.333SS..BIsolated β-bridgetrans-59.1131.6175.300000109.8H497 F531H497-A518 PolarHBondContact CD2-N 3.32Å; A518-F531 WeakPolarHBondContact CA-O 3.36Å
519G93.5Very high91.8Very high21 Ų2152.3 Ų52.322%0.21632%0.317CS..  trans169.6177.2174.700000113.3E517 C530 F531 N551E517-G519 PolarHBondContact O-N 2.87Å; G519-C530 CarbonylContact O-C 3.49Å; G519-C530 VanDerWaalsContact O-C 3.3Å; G519-C530 WeakPolarHBondContact O-CB 3.4Å; G519-F531 PolarHBondContact N-O 3Å; G519-F531 VanDerWaalsContact N-O 3.08Å; G519-F531 CarbonylContact O-C 3.59Å; G519-F531 PolarHBondContact O-N 2.88Å; G519-N551 PolarHBondContact O-ND2 2.99Å
520D93.6Very high91.7Very high66 Ų6653.3 Ų53.335%0.35332%0.324SS..  trans-114.54.5-170-174.336000114L522 K553 K555D520-L522 PolarHBondContact O-N 2.8Å; D520-K553 WeakPolarHBondContact OD1-CD 3.47Å; D520-K553 IonicContact OD1-NZ 2.63Å; D520-K553 PolarHBondContact OD1-NZ 3.43Å; D520-K553 IonicContact OD2-NZ 2.76Å; D520-K553 PolarHBondContact OD2-NZ 3.14Å; D520-K555 IonicContact OD1-NZ 3.84Å
521A92.8Very high91.7Very high51 Ų5150.7 Ų50.742%0.42131%0.308SS..  trans-58.4130.8178.900000111.2T529 C530A521-T529 CarbonylContact O-C 3.54Å; A521-T529 VanDerWaalsContact O-CA 3.28Å; A521-T529 WeakPolarHBondContact O-CA 3.33Å; A521-T529 PolarHBondContact O-OG1 3.38Å; A521-C530 HydrophobicContact CB-CB 4.28Å; A521-C530 PolarHBondContact O-N 3.08Å
522L89.3Confident91.7Very high60 Ų6049.4 Ų49.431%0.31430%0.299SS..  trans-77.5-32.8172.2-67.3172.9000111.6D520 T529 K555 V564 L566D520-L522 PolarHBondContact O-N 2.8Å; L522-T529 WeakPolarHBondContact O-CA 3Å; L522-T529 WeakPolarHBondContact O-CB 3.46Å; L522-T529 PolarHBondContact O-OG1 3.02Å; L522-K555 HydrophobicContact CD2-CD 4.32Å; L522-K555 HydrophobicContact CD2-CG 4.26Å; L522-V564 HydrophobicContact CD2-CG1 3.95Å; L522-L566 HydrophobicContact CD1-CD1 4.5Å; L522-L566 HydrophobicContact CD1-CG 4.27Å; L522-L566 HydrophobicContact CD2-CD2 3.81Å; L522-L566 HydrophobicContact CD2-CG 4.03Å
523G74Confident91.7Very high28 Ų2847.6 Ų47.629%0.28929%0.29SS..  trans61.1161.6-170.800000112.9Q525G523-Q525 VanDerWaalsContact C-N 3.27Å
524P75.5Confident91.7Very high109 Ų10947.6 Ų47.671%0.70829%0.29SS*.SBendtrans-78.4-14.1168.330.8-33.2000112.6
525Q85.5Confident91.8Very high105 Ų10547.4 Ų47.449%0.49129%0.288SS..SBendtrans-142.3158.4-175.4-63.3178.36.100111G523 T527 K528 T529G523-Q525 VanDerWaalsContact C-N 3.27Å; Q525-T527 VanDerWaalsContact C-N 3.29Å; Q525-T527 PolarHBondContact O-N 2.88Å; Q525-K528 PolarHBondContact O-N 2.87Å; Q525-T529 PolarHBondContact O-N 3.45Å
526F93.7Very high92Very high10 Ų1044.9 Ų44.94%0.04427%0.267CS..G310 helixtrans-53.8-36-178.2-740.4000115.4L512 A513 G514 K528 T529 L557 N558 L559 N562 V564L512-F526 HydrophobicContact CD1-CD2 3.98Å; L512-F526 HydrophobicContact CD1-CE2 4.07Å; L512-F526 HydrophobicContact CD2-CE2 4.43Å; L512-F526 HydrophobicContact CG-CD2 3.92Å; L512-F526 HydrophobicContact CG-CE2 4.15Å; L512-F526 WeakPolarHBondContact O-CB 3.41Å; A513-F526 WeakPolarHBondContact CA-O 3.45Å; A513-F526 HydrophobicContact CB-CB 3.62Å; A513-F526 HydrophobicContact CB-CD2 4.3Å; A513-F526 HydrophobicContact CB-CG 3.9Å; G514-F526 PolarHBondContact N-O 3.07Å; F526-K528 PolarHBondContact O-N 2.82Å; F526-T529 WeakPolarHBondContact O-CG2 3.4Å; F526-T529 PolarHBondContact O-N 2.82Å; F526-L557 HydrophobicContact CD1-CD2 4.21Å; F526-L557 HydrophobicContact CD1-CG 4.12Å; F526-L557 HydrophobicContact CE1-CB 3.68Å; F526-L557 HydrophobicContact CE1-CD2 4.07Å; F526-L557 HydrophobicContact CE1-CG 3.71Å; F526-L557 HydrophobicContact CG-CD2 4.49Å; F526-L557 HydrophobicContact CZ-CB 3.75Å; F526-L557 HydrophobicContact CZ-CD2 4.23Å; F526-L557 HydrophobicContact CZ-CG 4.14Å; F526-N558 WeakPolarHBondContact CZ-O 3.41Å; F526-L559 HydrophobicContact CE2-CD2 3.88Å; F526-L559 HydrophobicContact CZ-CD2 4.06Å; F526-N562 VanDerWaalsContact CB-OD1 3.31Å; F526-N562 WeakPolarHBondContact CB-OD1 3.23Å; F526-N562 VanDerWaalsContact CD1-OD1 3.28Å; F526-N562 WeakPolarHBondContact CD1-OD1 3.29Å; F526-N562 WeakPolarHBondContact CD2-OD1 3.23Å; F526-N562 WeakPolarHBondContact CG-OD1 3.11Å; F526-N562 PolarHBondContact N-OD1 2.96Å; F526-V564 HydrophobicContact CD1-CG2 3.67Å; F526-V564 HydrophobicContact CE1-CG2 4.05Å
527T89.4Confident92.4Very high88 Ų8844.1 Ų44.154%0.5426%0.257SS..G310 helixtrans-74.4-12.2-178.954.40000113.7Q525Q525-T527 VanDerWaalsContact C-N 3.29Å; Q525-T527 PolarHBondContact O-N 2.88Å
528K90.4Very high92.7Very high139 Ų13937.7 Ų37.760%0.60423%0.228SC*.G310 helixtrans-110-3.5179-63.1-59.6-174.7-175.80113.1Q525 F526Q525-K528 PolarHBondContact O-N 2.87Å; F526-K528 PolarHBondContact O-N 2.82Å
529T94.9Very high92.8Very high0 Ų036.1 Ų36.10%021%0.213CC..  trans-71.7141.3167.7-169.10000109A513 G514 A515 A521 L522 Q525 F526 F531 V564A513-T529 HydrophobicContact CB-CG2 3.95Å; G514-T529 CarbonylContact C-O 3.54Å; G514-T529 WeakPolarHBondContact CA-O 3.2Å; A515-T529 PolarHBondContact N-O 3.45Å; A521-T529 CarbonylContact O-C 3.54Å; A521-T529 VanDerWaalsContact O-CA 3.28Å; A521-T529 WeakPolarHBondContact O-CA 3.33Å; A521-T529 PolarHBondContact O-OG1 3.38Å; L522-T529 WeakPolarHBondContact O-CA 3Å; L522-T529 WeakPolarHBondContact O-CB 3.46Å; L522-T529 PolarHBondContact O-OG1 3.02Å; Q525-T529 PolarHBondContact O-N 3.45Å; F526-T529 WeakPolarHBondContact O-CG2 3.4Å; F526-T529 PolarHBondContact O-N 2.82Å; T529-F531 HydrophobicContact CG2-CD2 4.28Å; T529-F531 HydrophobicContact CG2-CE2 3.43Å; T529-F531 VanDerWaalsContact CG2-CE2 3.43Å; T529-F531 HydrophobicContact CG2-CZ 3.72Å; T529-V564 HydrophobicContact CG2-CG2 4.1Å
530C96.7Very high92.8Very high21 Ų2137.1 Ų37.114%0.14221%0.21CC..  trans-101.2156.3165-620000108.5G519 A521 K555G519-C530 CarbonylContact O-C 3.49Å; G519-C530 VanDerWaalsContact O-C 3.3Å; G519-C530 WeakPolarHBondContact O-CB 3.4Å; A521-C530 HydrophobicContact CB-CB 4.28Å; A521-C530 PolarHBondContact O-N 3.08Å; C530-K555 PolarHBondContact O-NZ 2.87Å
531F98.1Very high92.6Very high0 Ų035.4 Ų35.40%021%0.208CC..BIsolated β-bridgetrans-129.3168.8167.1-61.9-85.1000107.5H497 I499 A513 A518 G519 T529 P534 V546 D548 K555 L557H497-F531 WeakPolarHBondContact O-CD2 3.31Å; I499-F531 HydrophobicContact CD1-CZ 4.45Å; I499-F531 HydrophobicContact CG1-CD2 4.47Å; I499-F531 HydrophobicContact CG1-CE1 4.29Å; I499-F531 HydrophobicContact CG1-CE2 3.8Å; I499-F531 HydrophobicContact CG1-CZ 3.7Å; A513-F531 HydrophobicContact CB-CE2 4.04Å; A513-F531 HydrophobicContact CB-CZ 4.39Å; A518-F531 WeakPolarHBondContact CA-O 3.36Å; G519-F531 PolarHBondContact N-O 3Å; G519-F531 VanDerWaalsContact N-O 3.08Å; G519-F531 CarbonylContact O-C 3.59Å; G519-F531 PolarHBondContact O-N 2.88Å; T529-F531 HydrophobicContact CG2-CD2 4.28Å; T529-F531 HydrophobicContact CG2-CE2 3.43Å; T529-F531 VanDerWaalsContact CG2-CE2 3.43Å; T529-F531 HydrophobicContact CG2-CZ 3.72Å; F531-P534 HydrophobicContact CB-CG 4.09Å; F531-P534 HydrophobicContact CG-CG 4.48Å; F531-V546 HydrophobicContact CD1-CG1 4.06Å; F531-V546 HydrophobicContact CE1-CB 4.22Å; F531-V546 HydrophobicContact CE1-CG1 3.91Å; F531-V546 HydrophobicContact CE1-CG2 4.37Å; F531-D548 WeakPolarHBondContact CA-OD1 3.35Å; F531-D548 HydrophobicContact CD1-CB 4.42Å; F531-K555 HydrophobicContact CD1-CD 3.83Å; F531-K555 HydrophobicContact CE1-CB 4.15Å; F531-K555 HydrophobicContact CE1-CD 3.69Å; F531-L557 HydrophobicContact CE1-CD1 4.25Å; F531-L557 HydrophobicContact CZ-CD1 3.97Å; F531-L557 HydrophobicContact CZ-CD2 4.26Å
532N98.1Very high92.5Very high18 Ų1835 Ų3510%0.09620%0.199CC..SBendtrans-140.6103.9171-167.7-11.1000108.8D548 N550 N551N532-D548 PolarHBondContact N-OD1 2.99Å; N532-N550 HydrophobicContact CB-CB 3.8Å; N532-N550 WeakPolarHBondContact O-CB 3.19Å; N532-N550 PolarHBondContact O-N 3.4Å; N532-N550 WeakPolarHBondContact OD1-CB 3.46Å; N532-N550 PolarHBondContact OD1-ND2 2.83Å; N532-N551 WeakPolarHBondContact CB-ND2 3.47Å; N532-N551 PolarHBondContact N-ND2 2.97Å
533E98.3Very high92.8Very high0 Ų034.1 Ų34.10%019%0.194CC..  trans42.463.1-174.2-63.2-177.9-163.300114.7Y87 N124 R137 S494 Y495 H497 G535 T549 N550Y87-E533 PolarHBondContact OH-OE1 3.27Å; N124-E533 PolarHBondContact ND2-OE1 2.8Å; R137-E533 IonicContact CZ-OE2 2.67Å; R137-E533 VanDerWaalsContact CZ-OE2 3.22Å; R137-E533 IonicContact NH1-OE2 2.76Å; R137-E533 PolarHBondContact NH1-OE2 3.46Å; R137-E533 IonicContact NH2-OE2 3.34Å; R137-E533 PolarHBondContact NH2-OE2 2.84Å; S494-E533 WeakPolarHBondContact O-CA 3.38Å; Y495-E533 HydrophobicContact CD1-CG 3.96Å; Y495-E533 HydrophobicContact CE1-CG 4.18Å; H497-E533 PolarHBondContact ND1-N 2.87Å; E533-G535 PolarHBondContact O-N 2.88Å; E533-G535 VanDerWaalsContact O-N 3.08Å; E533-T549 WeakPolarHBondContact O-CB 3.3Å; E533-T549 PolarHBondContact O-OG1 3.19Å; E533-N550 WeakPolarHBondContact CG-ND2 3.18Å; E533-N550 PolarHBondContact OE2-ND2 3.18Å
534P98.6Very high93.9Very high0 Ų032.8 Ų32.80%018%0.181CC..EExtended strand (participates in β ladder)trans-62.8114.2179.626.2-34.7000111.3A492 S494 I499 F531 V546 A547A492-P534 HydrophobicContact CB-CB 4.37Å; A492-P534 HydrophobicContact CB-CG 4.41Å; S494-P534 PolarHBondContact OG-O 2.88Å; I499-P534 HydrophobicContact CD1-CB 4.48Å; I499-P534 HydrophobicContact CD1-CG 4.31Å; F531-P534 HydrophobicContact CB-CG 4.09Å; F531-P534 HydrophobicContact CG-CG 4.48Å; P534-V546 HydrophobicContact CB-CG1 3.56Å; P534-A547 CarbonylContact C-O 3.57Å; P534-A547 WeakPolarHBondContact CA-O 3.31Å
535G98Very high94.9Very high3 Ų327.9 Ų27.93%0.03115%0.148CC..EExtended strand (participates in β ladder)trans-87.5-21-172.300000114.4G226 K227 L478 E533 A547 T549G226-G535 CarbonylContact O-C 3.5Å; G226-G535 WeakPolarHBondContact O-CA 3.34Å; K227-G535 WeakPolarHBondContact CE-O 3.33Å; K227-G535 PolarHBondContact NZ-O 2.99Å; L478-G535 WeakPolarHBondContact CB-O 3.41Å; E533-G535 PolarHBondContact O-N 2.88Å; E533-G535 VanDerWaalsContact O-N 3.08Å; G535-A547 PolarHBondContact N-O 3.26Å; G535-T549 PolarHBondContact N-OG1 2.9Å
536G97.4Very high95.6Very high0 Ų022.9 Ų22.90%012%0.124CC..EExtended strand (participates in β ladder)trans-147.6150.8-171.700000113.5G226 V546 A547G226-G536 PolarHBondContact O-N 3.48Å; G226-G536 VanDerWaalsContact O-N 3.15Å; G536-V546 WeakPolarHBondContact O-CA 3.32Å; G536-A547 PolarHBondContact O-N 3.2Å
537I98.6Very high95.8Very high11 Ų1122.4 Ų22.46%0.05612%0.122CC..EExtended strand (participates in β ladder)trans-150.6136.8-178-170.3172000110G479 A481 A492 I499 L544 Y545 V546G479-I537 VanDerWaalsContact C-CG2 3.48Å; A481-I537 HydrophobicContact CB-CG1 4.2Å; A481-I537 HydrophobicContact CB-CG2 4.04Å; A492-I537 HydrophobicContact CB-CB 4.3Å; A492-I537 HydrophobicContact CB-CG2 4.17Å; I499-I537 HydrophobicContact CD1-CD1 4.23Å; I499-I537 HydrophobicContact CG2-CD1 3.83Å; I537-L544 HydrophobicContact CD1-CD1 3.74Å; I537-L544 HydrophobicContact CD1-CD2 3.73Å; I537-L544 HydrophobicContact CD1-CG 3.82Å; I537-L544 HydrophobicContact CG1-CD1 3.62Å; I537-L544 HydrophobicContact CG1-CD2 4.32Å; I537-L544 HydrophobicContact CG1-CG 3.83Å; I537-Y545 CarbonylContact C-O 3.56Å; I537-Y545 VanDerWaalsContact CA-O 3.27Å; I537-Y545 WeakPolarHBondContact CA-O 3.22Å; I537-V546 HydrophobicContact CD1-CG2 4.3Å; I537-V546 HydrophobicContact CG1-CG2 4.17Å
538C97.7Very high96.2Very high15 Ų1518.2 Ų18.210%0.10110%0.097CC..EExtended strand (participates in β ladder)trans-144160.8170.169.60000111.1V228 V230 L544 Y545V228-C538 WeakPolarHBondContact O-CB 3.5Å; V228-C538 PolarHBondContact O-SG 3.09Å; V230-C538 HydrophobicContact CG1-CB 4.31Å; C538-L544 CarbonylContact O-C 3.58Å; C538-L544 WeakPolarHBondContact O-CA 3.19Å; C538-Y545 PolarHBondContact N-O 2.99Å; C538-Y545 PolarHBondContact O-N 3.37Å
539I95.7Very high96.6Very high13 Ų1312 Ų127%0.0677%0.07CC..EExtended strand (participates in β ladder)trans-127.4141.7-176.5-165.1177.1000111.9V230 Q232 A481 W482 Y490 G541 L543 L544 L559V230-I539 WeakPolarHBondContact CG1-O 3.29Å; Q232-I539 PolarHBondContact NE2-O 3.26Å; A481-I539 HydrophobicContact CB-CB 4.5Å; A481-I539 HydrophobicContact CB-CG2 4.38Å; W482-I539 WeakPolarHBondContact O-CG2 3.37Å; Y490-I539 HydrophobicContact CD2-CD1 4.04Å; Y490-I539 HydrophobicContact CE2-CD1 3.63Å; I539-G541 WeakPolarHBondContact CD1-O 3.39Å; I539-G541 WeakPolarHBondContact CG1-O 3.44Å; I539-L543 WeakPolarHBondContact CA-O 3.46Å; I539-L543 WeakPolarHBondContact CG1-O 3.48Å; I539-L544 HydrophobicContact CB-CD1 3.88Å; I539-L544 HydrophobicContact CD1-CD1 4.45Å; I539-L544 HydrophobicContact CG1-CD1 4.19Å; I539-L559 HydrophobicContact CD1-CD1 4.04Å
540R91.7Very high96.7Very high43 Ų4312.4 Ų12.416%0.1627%0.072CC..EExtended strand (participates in β ladder)trans-135.4114.5166.2-178.7-17071.9-173.3-10109.8V230 S252 N542 L543 Y545V230-R540 HydrophobicContact CG1-CB 3.93Å; V230-R540 HydrophobicContact CG2-CB 3.92Å; V230-R540 HydrophobicContact CG2-CG 4.37Å; S252-R540 PolarHBondContact O-NH2 2.75Å; S252-R540 VanDerWaalsContact O-NH2 3.16Å; S252-R540 PolarHBondContact OG-NH1 2.88Å; R540-N542 PolarHBondContact O-N 2.76Å; R540-L543 PolarHBondContact N-O 3.34Å; R540-L543 PolarHBondContact O-N 3.32Å; R540-Y545 HydrophobicContact CB-CE2 4.32Å; R540-Y545 PolarHBondContact NH2-OH 2.85Å; R540-Y545 VanDerWaalsContact NH2-OH 3.14Å
541G90Very high96.6Very high29 Ų2912.4 Ų12.430%0.2997%0.071SC..THydrogen-bonded Turntrans54.2-120.6-171.300000109.9I539I539-G541 WeakPolarHBondContact CD1-O 3.39Å; I539-G541 WeakPolarHBondContact CG1-O 3.44Å
542N92.1Very high96.5Very high43 Ų4315.2 Ų15.223%0.238%0.084CC..THydrogen-bonded Turntrans-98.213.4178.6-64.4-30.3000114.2Q486 R540 L559 D560Q486-N542 PolarHBondContact NE2-OD1 2.93Å; R540-N542 PolarHBondContact O-N 2.76Å; N542-L559 HydrophobicContact CB-CB 4.21Å; N542-L559 WeakPolarHBondContact O-CB 3.39Å; N542-L559 WeakPolarHBondContact O-CG 3.17Å; N542-L559 PolarHBondContact O-N 2.91Å; N542-D560 VanDerWaalsContact CB-OD2 3.32Å; N542-D560 WeakPolarHBondContact CB-OD2 3.46Å; N542-D560 PolarHBondContact ND2-OD1 3.06Å; N542-D560 PolarHBondContact ND2-OD2 2.79Å
543L94.5Very high96.4Very high42 Ų4217.2 Ų17.222%0.229%0.092CC..EExtended strand (participates in β ladder)trans-106.4120.9177-60.2179.2000110.3I539 R540 Y545 V556 N558I539-L543 WeakPolarHBondContact CA-O 3.46Å; I539-L543 WeakPolarHBondContact CG1-O 3.48Å; R540-L543 PolarHBondContact N-O 3.34Å; R540-L543 PolarHBondContact O-N 3.32Å; L543-Y545 HydrophobicContact CB-CE2 3.92Å; L543-V556 HydrophobicContact CB-CG1 4.36Å; L543-V556 HydrophobicContact CD2-CG1 4.31Å; L543-N558 HydrophobicContact CD2-CB 3.8Å; L543-N558 WeakPolarHBondContact CD2-ND2 3.39Å
544L96.8Very high96.3Very high0 Ų017.3 Ų17.30%09%0.092CC..EExtended strand (participates in β ladder)trans-105.9117.1176.9-170.573.5000108.8A481 Y490 I499 L512 I537 C538 I539 V556 L557A481-L544 HydrophobicContact CB-CD1 4.36Å; Y490-L544 HydrophobicContact CD1-CD2 4.08Å; Y490-L544 HydrophobicContact CD2-CD1 4.03Å; Y490-L544 HydrophobicContact CG-CD1 3.93Å; Y490-L544 HydrophobicContact CG-CD2 4.19Å; I499-L544 HydrophobicContact CG2-CD2 3.91Å; L512-L544 HydrophobicContact CD2-CD2 4.18Å; I537-L544 HydrophobicContact CD1-CD1 3.74Å; I537-L544 HydrophobicContact CD1-CD2 3.73Å; I537-L544 HydrophobicContact CD1-CG 3.82Å; I537-L544 HydrophobicContact CG1-CD1 3.62Å; I537-L544 HydrophobicContact CG1-CD2 4.32Å; I537-L544 HydrophobicContact CG1-CG 3.83Å; C538-L544 CarbonylContact O-C 3.58Å; C538-L544 WeakPolarHBondContact O-CA 3.19Å; I539-L544 HydrophobicContact CB-CD1 3.88Å; I539-L544 HydrophobicContact CD1-CD1 4.45Å; I539-L544 HydrophobicContact CG1-CD1 4.19Å; L544-V556 CarbonylContact O-C 3.47Å; L544-V556 WeakPolarHBondContact O-CA 3.3Å; L544-L557 HydrophobicContact CB-CB 4.11Å; L544-L557 HydrophobicContact CD2-CD2 4.29Å; L544-L557 PolarHBondContact N-O 3.48Å; L544-L557 PolarHBondContact O-N 2.78Å
545Y97.6Very high96.2Very high5 Ų517.3 Ų17.32%0.029%0.092CC..EExtended strand (participates in β ladder)trans-96.2128.7177.4-57.2-97.9000108.4L237 S252 I537 C538 R540 L543 I554 K555 V556 V567L237-Y545 HydrophobicContact CD1-CD1 4.04Å; L237-Y545 HydrophobicContact CD1-CD2 4.28Å; L237-Y545 HydrophobicContact CD1-CE1 4.43Å; L237-Y545 HydrophobicContact CD1-CG 3.98Å; L237-Y545 HydrophobicContact CD2-CD1 4.07Å; L237-Y545 HydrophobicContact CD2-CE1 4.49Å; S252-Y545 PolarHBondContact O-OH 3.37Å; I537-Y545 CarbonylContact C-O 3.56Å; I537-Y545 VanDerWaalsContact CA-O 3.27Å; I537-Y545 WeakPolarHBondContact CA-O 3.22Å; C538-Y545 PolarHBondContact N-O 2.99Å; C538-Y545 PolarHBondContact O-N 3.37Å; R540-Y545 HydrophobicContact CB-CE2 4.32Å; R540-Y545 PolarHBondContact NH2-OH 2.85Å; R540-Y545 VanDerWaalsContact NH2-OH 3.14Å; L543-Y545 HydrophobicContact CB-CE2 3.92Å; Y545-I554 HydrophobicContact CD1-CG2 4.47Å; Y545-K555 CarbonylContact C-O 3.55Å; Y545-K555 WeakPolarHBondContact CA-O 3.18Å; Y545-V556 HydrophobicContact CD1-CG1 4.28Å; Y545-V556 HydrophobicContact CD1-CG2 3.69Å; Y545-V556 HydrophobicContact CE1-CG1 4.05Å; Y545-V556 HydrophobicContact CE1-CG2 3.85Å; Y545-V567 HydrophobicContact CD1-CG2 4.02Å; Y545-V567 HydrophobicContact CE1-CG2 4.31Å
546V98.6Very high96.1Very high0 Ų017.7 Ų17.70%09%0.094CC..EExtended strand (participates in β ladder)trans-121121.7-177.9179.90000108I499 F531 P534 G536 I537 D548 I554 K555 L557I499-V546 HydrophobicContact CD1-CG1 3.9Å; I499-V546 HydrophobicContact CD1-CG2 3.92Å; I499-V546 HydrophobicContact CG1-CG2 4.12Å; F531-V546 HydrophobicContact CD1-CG1 4.06Å; F531-V546 HydrophobicContact CE1-CB 4.22Å; F531-V546 HydrophobicContact CE1-CG1 3.91Å; F531-V546 HydrophobicContact CE1-CG2 4.37Å; P534-V546 HydrophobicContact CB-CG1 3.56Å; G536-V546 WeakPolarHBondContact O-CA 3.32Å; I537-V546 HydrophobicContact CD1-CG2 4.3Å; I537-V546 HydrophobicContact CG1-CG2 4.17Å; V546-D548 PolarHBondContact O-N 2.99Å; V546-I554 CarbonylContact O-C 3.59Å; V546-I554 VanDerWaalsContact O-CA 3.3Å; V546-I554 WeakPolarHBondContact O-CA 3.36Å; V546-K555 HydrophobicContact CB-CB 4.43Å; V546-K555 PolarHBondContact N-O 3.24Å; V546-K555 PolarHBondContact O-N 3.16Å; V546-L557 HydrophobicContact CG2-CD1 4.1Å
547A98.4Very high96Very high0 Ų017.7 Ų17.70%09%0.094CC..EExtended strand (participates in β ladder)trans-76.7100167.600000108P225 V228 P534 G535 G536 T549 I554P225-A547 WeakPolarHBondContact O-CB 3.35Å; V228-A547 HydrophobicContact CB-CB 4.33Å; V228-A547 HydrophobicContact CG1-CB 4.04Å; P534-A547 CarbonylContact C-O 3.57Å; P534-A547 WeakPolarHBondContact CA-O 3.31Å; G535-A547 PolarHBondContact N-O 3.26Å; G536-A547 PolarHBondContact O-N 3.2Å; A547-T549 PolarHBondContact O-N 2.93Å; A547-I554 HydrophobicContact CB-CD1 3.91Å
548D98.1Very high95.8Very high0 Ų019.2 Ų19.20%010%0.103CC..EExtended strand (participates in β ladder)trans-90.979.7-176.3-167.614.5000108.8F531 N532 V546 N550 N551 H552 K553 K555F531-D548 WeakPolarHBondContact CA-OD1 3.35Å; F531-D548 HydrophobicContact CD1-CB 4.42Å; N532-D548 PolarHBondContact N-OD1 2.99Å; V546-D548 PolarHBondContact O-N 2.99Å; D548-N550 PolarHBondContact O-N 2.96Å; D548-N551 HydrophobicContact CB-CB 4.37Å; D548-N551 VanDerWaalsContact CG-ND2 3.28Å; D548-N551 CarbonylContact O-C 3.54Å; D548-N551 PolarHBondContact O-N 3.07Å; D548-N551 VanDerWaalsContact O-N 3.11Å; D548-N551 PolarHBondContact OD1-ND2 3.26Å; D548-N551 WeakPolarHBondContact OD2-CB 3.38Å; D548-N551 PolarHBondContact OD2-ND2 2.98Å; D548-H552 PolarHBondContact O-N 3.45Å; D548-H552 VanDerWaalsContact O-N 3.16Å; D548-K553 PolarHBondContact N-O 3.1Å; D548-K553 PolarHBondContact O-N 3.21Å; D548-K555 HydrophobicContact CB-CD 4.27Å; D548-K555 HydrophobicContact CB-CG 4.41Å; D548-K555 VanDerWaalsContact OD2-CD 3.25Å; D548-K555 WeakPolarHBondContact OD2-CD 3.47Å; D548-K555 WeakPolarHBondContact OD2-CE 3.12Å; D548-K555 IonicContact OD2-NZ 3.22Å; D548-K555 PolarHBondContact OD2-NZ 3.29Å
549T98.2Very high95.7Very high8 Ų820.1 Ų20.15%0.04911%0.106CC..G310 helixtrans-52.6-59.1-158.6-410000112.7F224 P225 E533 G535 A547 N551 H552F224-T549 WeakPolarHBondContact CA-O 3.42Å; F224-T549 HydrophobicContact CB-CG2 3.92Å; F224-T549 HydrophobicContact CD1-CG2 4.44Å; P225-T549 PolarHBondContact O-OG1 3.04Å; E533-T549 WeakPolarHBondContact O-CB 3.3Å; E533-T549 PolarHBondContact O-OG1 3.19Å; G535-T549 PolarHBondContact N-OG1 2.9Å; A547-T549 PolarHBondContact O-N 2.93Å; T549-N551 PolarHBondContact O-N 3.07Å; T549-H552 PolarHBondContact O-N 3.26Å
550N96.8Very high95.5Very high9 Ų925.1 Ų25.15%0.04813%0.133CC..G310 helixtrans-77.9-8.5-173.9-67.1-8.9000112.4N532 E533 D548 H552N532-N550 HydrophobicContact CB-CB 3.8Å; N532-N550 WeakPolarHBondContact O-CB 3.19Å; N532-N550 PolarHBondContact O-N 3.4Å; N532-N550 WeakPolarHBondContact OD1-CB 3.46Å; N532-N550 PolarHBondContact OD1-ND2 2.83Å; E533-N550 WeakPolarHBondContact CG-ND2 3.18Å; E533-N550 PolarHBondContact OE2-ND2 3.18Å; D548-N550 PolarHBondContact O-N 2.96Å; N550-H552 PolarHBondContact O-CD2 2.77Å; N550-H552 VanDerWaalsContact O-CD2 3.31Å
551N95.9Very high95.5Very high22 Ų2226.4 Ų26.412%0.11815%0.148CC..G310 helixtrans-93.91.1168.9-71.5-37000112.9G519 N532 D548 T549 K553G519-N551 PolarHBondContact O-ND2 2.99Å; N532-N551 WeakPolarHBondContact CB-ND2 3.47Å; N532-N551 PolarHBondContact N-ND2 2.97Å; D548-N551 HydrophobicContact CB-CB 4.37Å; D548-N551 VanDerWaalsContact CG-ND2 3.28Å; D548-N551 CarbonylContact O-C 3.54Å; D548-N551 PolarHBondContact O-N 3.07Å; D548-N551 VanDerWaalsContact O-N 3.11Å; D548-N551 PolarHBondContact OD1-ND2 3.26Å; D548-N551 WeakPolarHBondContact OD2-CB 3.38Å; D548-N551 PolarHBondContact OD2-ND2 2.98Å; T549-N551 PolarHBondContact O-N 3.07Å; N551-K553 VanDerWaalsContact C-N 3.27Å; N551-K553 VanDerWaalsContact O-CG 3.26Å; N551-K553 WeakPolarHBondContact O-CG 3.5Å; N551-K553 PolarHBondContact O-N 3.36Å
552H95.8Very high95.6Very high58 Ų5828.2 Ų28.227%0.26915%0.151SC..THydrogen-bonded Turntrans58.934.7176.3-54.5-95.2000113.3L222 F224 D548 T549 N550L222-H552 WeakPolarHBondContact CB-O 3.46Å; L222-H552 WeakPolarHBondContact O-CB 3.34Å; F224-H552 AromaticContact CD1-CE1 3.79Å; F224-H552 AromaticContact CD2-CE1 3.86Å; F224-H552 AromaticContact CE1-CE1 3.54Å; F224-H552 AromaticContact CE1-NE2 3.73Å; F224-H552 AromaticContact CE2-CE1 3.61Å; F224-H552 AromaticContact CG-CE1 3.95Å; F224-H552 AromaticContact CZ-CE1 3.44Å; F224-H552 VanDerWaalsContact CZ-CE1 3.44Å; F224-H552 WeakPolarHBondContact CZ-CE1 3.45Å; F224-H552 AromaticContact CZ-NE2 3.84Å; F224-H552 PolarHBondContact N-ND1 2.91Å; D548-H552 PolarHBondContact O-N 3.45Å; D548-H552 VanDerWaalsContact O-N 3.16Å; T549-H552 PolarHBondContact O-N 3.26Å; N550-H552 PolarHBondContact O-CD2 2.77Å; N550-H552 VanDerWaalsContact O-CD2 3.31Å
553K95.4Very high95.6Very high60 Ų6028.3 Ų28.326%0.26116%0.155SC..EExtended strand (participates in β ladder)trans-141.1158-168.9-75.9169.7-164.8-175.70113.2D520 D548 N551 L566D520-K553 WeakPolarHBondContact OD1-CD 3.47Å; D520-K553 IonicContact OD1-NZ 2.63Å; D520-K553 PolarHBondContact OD1-NZ 3.43Å; D520-K553 IonicContact OD2-NZ 2.76Å; D520-K553 PolarHBondContact OD2-NZ 3.14Å; D548-K553 PolarHBondContact N-O 3.1Å; D548-K553 PolarHBondContact O-N 3.21Å; N551-K553 VanDerWaalsContact C-N 3.27Å; N551-K553 VanDerWaalsContact O-CG 3.26Å; N551-K553 WeakPolarHBondContact O-CG 3.5Å; N551-K553 PolarHBondContact O-N 3.36Å; K553-L566 HydrophobicContact CB-CD2 4.18Å; K553-L566 HydrophobicContact CD-CD1 4.14Å; K553-L566 HydrophobicContact CD-CD2 3.97Å; K553-L566 HydrophobicContact CG-CD2 4.37Å
554I96.6Very high95.5Very high2 Ų227 Ų271%0.0115%0.149CC..EExtended strand (participates in β ladder)trans-106.3112.7163.1-49.9-56.4000108.8L222 P225 V228 I239 Y545 V546 A547 V567L222-I554 HydrophobicContact CD1-CD1 4.13Å; L222-I554 HydrophobicContact CD1-CG1 3.9Å; P225-I554 HydrophobicContact CB-CD1 4.02Å; P225-I554 HydrophobicContact CG-CD1 4.17Å; V228-I554 HydrophobicContact CB-CD1 4.48Å; V228-I554 HydrophobicContact CG2-CG2 4.43Å; I239-I554 HydrophobicContact CD1-CD1 4.46Å; I239-I554 HydrophobicContact CD1-CG1 3.78Å; I239-I554 HydrophobicContact CG1-CD1 4.33Å; I239-I554 HydrophobicContact CG1-CG1 4.13Å; I239-I554 HydrophobicContact CG2-CD1 3.93Å; I239-I554 HydrophobicContact CG2-CG1 4.36Å; Y545-I554 HydrophobicContact CD1-CG2 4.47Å; V546-I554 CarbonylContact O-C 3.59Å; V546-I554 VanDerWaalsContact O-CA 3.3Å; V546-I554 WeakPolarHBondContact O-CA 3.36Å; A547-I554 HydrophobicContact CB-CD1 3.91Å; I554-V567 HydrophobicContact CB-CB 4.13Å; I554-V567 HydrophobicContact CB-CG2 3.73Å; I554-V567 HydrophobicContact CG2-CB 4.46Å; I554-V567 HydrophobicContact CG2-CG2 3.53Å; I554-V567 PolarHBondContact O-N 3.48Å
555K96.3Very high95.3Very high0 Ų029.7 Ų29.70%017%0.168CC..EExtended strand (participates in β ladder)trans-88.5140174.5-76.1178.4177.2162.20110.1D520 L522 C530 F531 Y545 V546 D548 L557 V564 S565 L566D520-K555 IonicContact OD1-NZ 3.84Å; L522-K555 HydrophobicContact CD2-CD 4.32Å; L522-K555 HydrophobicContact CD2-CG 4.26Å; C530-K555 PolarHBondContact O-NZ 2.87Å; F531-K555 HydrophobicContact CD1-CD 3.83Å; F531-K555 HydrophobicContact CE1-CB 4.15Å; F531-K555 HydrophobicContact CE1-CD 3.69Å; Y545-K555 CarbonylContact C-O 3.55Å; Y545-K555 WeakPolarHBondContact CA-O 3.18Å; V546-K555 HydrophobicContact CB-CB 4.43Å; V546-K555 PolarHBondContact N-O 3.24Å; V546-K555 PolarHBondContact O-N 3.16Å; D548-K555 HydrophobicContact CB-CD 4.27Å; D548-K555 HydrophobicContact CB-CG 4.41Å; D548-K555 VanDerWaalsContact OD2-CD 3.25Å; D548-K555 WeakPolarHBondContact OD2-CD 3.47Å; D548-K555 WeakPolarHBondContact OD2-CE 3.12Å; D548-K555 IonicContact OD2-NZ 3.22Å; D548-K555 PolarHBondContact OD2-NZ 3.29Å; K555-L557 HydrophobicContact CB-CD1 4.29Å; K555-V564 HydrophobicContact CB-CG1 4.36Å; K555-S565 CarbonylContact C-O 3.57Å; K555-S565 WeakPolarHBondContact CA-O 3.5Å; K555-L566 HydrophobicContact CG-CD2 3.77Å
556V95.5Very high95.1Very high12 Ų1232.4 Ų32.47%0.07318%0.183CC..EExtended strand (participates in β ladder)trans-118.3112.2179.9-171.70000108.5L543 L544 Y545 V564 S565 V567L543-V556 HydrophobicContact CB-CG1 4.36Å; L543-V556 HydrophobicContact CD2-CG1 4.31Å; L544-V556 CarbonylContact O-C 3.47Å; L544-V556 WeakPolarHBondContact O-CA 3.3Å; Y545-V556 HydrophobicContact CD1-CG1 4.28Å; Y545-V556 HydrophobicContact CD1-CG2 3.69Å; Y545-V556 HydrophobicContact CE1-CG1 4.05Å; Y545-V556 HydrophobicContact CE1-CG2 3.85Å; V556-V564 WeakPolarHBondContact O-CA 3.47Å; V556-S565 PolarHBondContact N-O 3Å; V556-S565 PolarHBondContact O-N 3Å; V556-S565 PolarHBondContact O-OG 2.86Å; V556-V567 HydrophobicContact CG2-CG2 3.46Å; V556-V567 VanDerWaalsContact CG2-CG2 3.46Å
557L96Very high94.5Very high0 Ų033.1 Ų33.10%019%0.187CC..EExtended strand (participates in β ladder)trans-95.9119.3177.1-79.666.3000107.9I499 A513 F526 F531 L544 V546 K555 V564I499-L557 HydrophobicContact CG1-CD2 4.44Å; A513-L557 HydrophobicContact CB-CD2 3.61Å; F526-L557 HydrophobicContact CD1-CD2 4.21Å; F526-L557 HydrophobicContact CD1-CG 4.12Å; F526-L557 HydrophobicContact CE1-CB 3.68Å; F526-L557 HydrophobicContact CE1-CD2 4.07Å; F526-L557 HydrophobicContact CE1-CG 3.71Å; F526-L557 HydrophobicContact CG-CD2 4.49Å; F526-L557 HydrophobicContact CZ-CB 3.75Å; F526-L557 HydrophobicContact CZ-CD2 4.23Å; F526-L557 HydrophobicContact CZ-CG 4.14Å; F531-L557 HydrophobicContact CE1-CD1 4.25Å; F531-L557 HydrophobicContact CZ-CD1 3.97Å; F531-L557 HydrophobicContact CZ-CD2 4.26Å; L544-L557 HydrophobicContact CB-CB 4.11Å; L544-L557 HydrophobicContact CD2-CD2 4.29Å; L544-L557 PolarHBondContact N-O 3.48Å; L544-L557 PolarHBondContact O-N 2.78Å; V546-L557 HydrophobicContact CG2-CD1 4.1Å; K555-L557 HydrophobicContact CB-CD1 4.29Å; L557-V564 HydrophobicContact CD1-CG1 4.05Å; L557-V564 HydrophobicContact CG-CG2 4.19Å
558N94.7Very high93.3Very high43 Ų4343 Ų4323%0.2322%0.224CC..EExtended strand (participates in β ladder)trans-94.5109.3174.7-179.7-53.6000109.1F526 L543 D560 S561 N562 S563F526-N558 WeakPolarHBondContact CZ-O 3.41Å; L543-N558 HydrophobicContact CD2-CB 3.8Å; L543-N558 WeakPolarHBondContact CD2-ND2 3.39Å; N558-D560 VanDerWaalsContact C-N 3.27Å; N558-D560 PolarHBondContact O-N 2.8Å; N558-D560 PolarHBondContact OD1-N 2.84Å; N558-D560 VanDerWaalsContact OD1-N 3.11Å; N558-S561 WeakPolarHBondContact CB-OG 3.48Å; N558-S561 PolarHBondContact OD1-N 2.93Å; N558-S561 PolarHBondContact OD1-OG 2.59Å; N558-N562 WeakPolarHBondContact O-CA 3.46Å; N558-N562 PolarHBondContact O-N 2.78Å; N558-S563 PolarHBondContact N-O 3.29Å; N558-S563 PolarHBondContact O-N 3.02Å
559L94.7Very high91.4Very high33 Ų3345.4 Ų45.417%0.17324%0.235CC..THydrogen-bonded Turntrans-68.8-23.4-173.6-58.5177.2000113.1Y490 L512 F526 I539 N542Y490-L559 HydrophobicContact CE1-CD1 4.46Å; Y490-L559 HydrophobicContact CE1-CD2 4.42Å; Y490-L559 HydrophobicContact CE2-CD1 4.28Å; Y490-L559 WeakPolarHBondContact OH-CD1 3.36Å; L512-L559 HydrophobicContact CD2-CD2 4.07Å; F526-L559 HydrophobicContact CE2-CD2 3.88Å; F526-L559 HydrophobicContact CZ-CD2 4.06Å; I539-L559 HydrophobicContact CD1-CD1 4.04Å; N542-L559 HydrophobicContact CB-CB 4.21Å; N542-L559 WeakPolarHBondContact O-CB 3.39Å; N542-L559 WeakPolarHBondContact O-CG 3.17Å; N542-L559 PolarHBondContact O-N 2.91Å
560D92Very high88.6Confident119 Ų11948 Ų4864%0.63625%0.254SS*.THydrogen-bonded Turntrans-79-45.3178.1-65.1-38.8000112.2N542 N558N542-D560 VanDerWaalsContact CB-OD2 3.32Å; N542-D560 WeakPolarHBondContact CB-OD2 3.46Å; N542-D560 PolarHBondContact ND2-OD1 3.06Å; N542-D560 PolarHBondContact ND2-OD2 2.79Å; N558-D560 VanDerWaalsContact C-N 3.27Å; N558-D560 PolarHBondContact O-N 2.8Å; N558-D560 PolarHBondContact OD1-N 2.84Å; N558-D560 VanDerWaalsContact OD1-N 3.11Å
561S91.4Very high85.7Confident69 Ų6953.1 Ų53.148%0.48329%0.285SS..THydrogen-bonded Turntrans-92.2-7.5-176.760.30000113.5N558 S563N558-S561 WeakPolarHBondContact CB-OG 3.48Å; N558-S561 PolarHBondContact OD1-N 2.93Å; N558-S561 PolarHBondContact OD1-OG 2.59Å; S561-S563 PolarHBondContact O-N 2.62Å; S561-S563 PolarHBondContact OG-OG 2.89Å
562N92Very high82.6Confident67 Ų6755.1 Ų55.136%0.35830%0.296SS..THydrogen-bonded Turntrans53.839-174.1-169.318.6000112F526 N558F526-N562 VanDerWaalsContact CB-OD1 3.31Å; F526-N562 WeakPolarHBondContact CB-OD1 3.23Å; F526-N562 VanDerWaalsContact CD1-OD1 3.28Å; F526-N562 WeakPolarHBondContact CD1-OD1 3.29Å; F526-N562 WeakPolarHBondContact CD2-OD1 3.23Å; F526-N562 WeakPolarHBondContact CG-OD1 3.11Å; F526-N562 PolarHBondContact N-OD1 2.96Å; N558-N562 WeakPolarHBondContact O-CA 3.46Å; N558-N562 PolarHBondContact O-N 2.78Å
563S92.4Very high79.4Confident45 Ų4558.2 Ų58.232%0.31532%0.324SS..EExtended strand (participates in β ladder)trans-116.5147-17666.60000111.6N558 S561N558-S563 PolarHBondContact N-O 3.29Å; N558-S563 PolarHBondContact O-N 3.02Å; S561-S563 PolarHBondContact O-N 2.62Å; S561-S563 PolarHBondContact OG-OG 2.89Å
564V93.5Very high76.3Confident16 Ų1658 Ų5810%0.09733%0.334CS..EExtended strand (participates in β ladder)trans-112.6132.8177.9-168.70000109.2L522 F526 T529 K555 V556 L557L522-V564 HydrophobicContact CD2-CG1 3.95Å; F526-V564 HydrophobicContact CD1-CG2 3.67Å; F526-V564 HydrophobicContact CE1-CG2 4.05Å; T529-V564 HydrophobicContact CG2-CG2 4.1Å; K555-V564 HydrophobicContact CB-CG1 4.36Å; V556-V564 WeakPolarHBondContact O-CA 3.47Å; L557-V564 HydrophobicContact CD1-CG1 4.05Å; L557-V564 HydrophobicContact CG-CG2 4.19Å
565S92.5Very high73.1Confident56 Ų5663.9 Ų63.939%0.39237%0.374SS..EExtended strand (participates in β ladder)trans-137176.2175.760.90000110.3K555 V556K555-S565 CarbonylContact C-O 3.57Å; K555-S565 WeakPolarHBondContact CA-O 3.5Å; V556-S565 PolarHBondContact N-O 3Å; V556-S565 PolarHBondContact O-N 3Å; V556-S565 PolarHBondContact O-OG 2.86Å
566L92.4Very high69.9Low62 Ų6268.7 Ų68.733%0.32540%0.404SS..EExtended strand (participates in β ladder)trans-105.9148.3173.8-63.2176.9000109.7L522 K553 K555 R568L522-L566 HydrophobicContact CD1-CD1 4.5Å; L522-L566 HydrophobicContact CD1-CG 4.27Å; L522-L566 HydrophobicContact CD2-CD2 3.81Å; L522-L566 HydrophobicContact CD2-CG 4.03Å; K553-L566 HydrophobicContact CB-CD2 4.18Å; K553-L566 HydrophobicContact CD-CD1 4.14Å; K553-L566 HydrophobicContact CD-CD2 3.97Å; K553-L566 HydrophobicContact CG-CD2 4.37Å; K555-L566 HydrophobicContact CG-CD2 3.77Å; L566-R568 PolarHBondContact O-N 2.76Å; L566-R568 VanDerWaalsContact O-N 3.16Å
567V86.6Confident66.6Low15 Ų1577.2 Ų77.29%0.09144%0.44CS..  trans-61.1119.6162.7177.50000107.4L237 V250 Y545 I554 V556 Q569L237-V567 HydrophobicContact CD2-CG2 4.2Å; V250-V567 HydrophobicContact CG2-CG1 4.37Å; Y545-V567 HydrophobicContact CD1-CG2 4.02Å; Y545-V567 HydrophobicContact CE1-CG2 4.31Å; I554-V567 HydrophobicContact CB-CB 4.13Å; I554-V567 HydrophobicContact CB-CG2 3.73Å; I554-V567 HydrophobicContact CG2-CB 4.46Å; I554-V567 HydrophobicContact CG2-CG2 3.53Å; I554-V567 PolarHBondContact O-N 3.48Å; V556-V567 HydrophobicContact CG2-CG2 3.46Å; V556-V567 VanDerWaalsContact CG2-CG2 3.46Å; V567-Q569 PolarHBondContact O-N 3.01Å
568R71.9Confident63.4Low206 Ų20683 Ų8378%0.77748%0.478SS*.  trans-68.492.3178.4-69.7-177.5179.2170.1-0.4109.2G255 L566 C570G255-R568 CarbonylContact C-O 3.5Å; G255-R568 WeakPolarHBondContact CA-O 3.4Å; L566-R568 PolarHBondContact O-N 2.76Å; L566-R568 VanDerWaalsContact O-N 3.16Å; R568-C570 PolarHBondContact O-N 3.44Å; R568-C570 VanDerWaalsContact O-N 3.07Å
569Q58.1Low60.3Low51 Ų5188.3 Ų88.324%0.23851%0.505CS..  trans-71.6107174-70.8164.87.900108.1I221 L222 V567 T571I221-Q569 HydrophobicContact CD1-CB 4.37Å; I221-Q569 HydrophobicContact CG2-CB 4.27Å; L222-Q569 VanDerWaalsContact CG-NE2 3.26Å; V567-Q569 PolarHBondContact O-N 3.01Å; Q569-T571 PolarHBondContact O-N 2.86Å
570C40.3Very low57.3Low64 Ų6490 Ų9043%0.43253%0.53SS..PPolyproline II helixtrans-63.7118.3164-69.80000106.7R568 D572R568-C570 PolarHBondContact O-N 3.44Å; R568-C570 VanDerWaalsContact O-N 3.07Å; C570-D572 PolarHBondContact O-N 2.67Å
571T34.9Very low54.5Low115 Ų11590.2 Ų90.271%0.70654%0.535SS*.PPolyproline II helixtrans-52.7122.2170.347.20000108.6I221 Q569 S573I221-T571 HydrophobicContact CD1-CG2 4.29Å; Q569-T571 PolarHBondContact O-N 2.86Å; T571-S573 PolarHBondContact O-N 2.83Å
572D32.1Very low52.1Low65 Ų6592 Ų9235%0.34854%0.543SS..PPolyproline II helixtrans-67.9134.6-174.3-146.728.3000111Q257 C570 A574Q257-D572 PolarHBondContact NE2-OD1 3.47Å; Q257-D572 PolarHBondContact NE2-OD2 2.93Å; C570-D572 PolarHBondContact O-N 2.67Å; D572-A574 HydrophobicContact CB-CB 4.35Å; D572-A574 PolarHBondContact O-N 2.83Å
573S28.3Very low50.2Low123 Ų12398.6 Ų98.686%0.8657%0.569SS**  trans-66.950.2157.349.10000110.8T571T571-S573 PolarHBondContact O-N 2.83Å
574A30Very low48.8Very low56 Ų5698.4 Ų98.446%0.46357%0.566SS.*  trans-85.8134.9161.400000107D572 V576D572-A574 HydrophobicContact CB-CB 4.35Å; D572-A574 PolarHBondContact O-N 2.83Å; A574-V576 PolarHBondContact O-N 3.16Å
575S30.5Very low47.7Very low124 Ų124100.1 Ų100.187%0.86758%0.577SS**  trans-6075.7178.743.60000112K577S575-K577 VanDerWaalsContact C-N 3.35Å; S575-K577 PolarHBondContact O-N 3.38Å
576V27.6Very low47Very low101 Ų101103.8 Ų103.861%0.61260%0.597SS**  trans-61.3104155.51790000104.5A574 P578 L579A574-V576 PolarHBondContact O-N 3.16Å; V576-P578 VanDerWaalsContact O-N 3.08Å; V576-L579 HydrophobicContact CG1-CD1 4.1Å
577K26.6Very low46.5Very low192 Ų192102.9 Ų102.984%0.83559%0.593SS**  trans-43.9122.8152.8-84.7-178.6177.3175.20105S575 L579S575-K577 VanDerWaalsContact C-N 3.35Å; S575-K577 PolarHBondContact O-N 3.38Å; K577-L579 PolarHBondContact O-N 2.71Å
578P28.2Very low46.3Very low122 Ų122103.6 Ų103.679%0.79260%0.598SS**  trans-52.5109.9-172.8-17.322.9000107.7V576 G580V576-P578 VanDerWaalsContact O-N 3.08Å; P578-G580 PolarHBondContact O-N 3.03Å
579L30.4Very low46.7Very low154 Ų154103.8 Ų103.881%0.80660%0.604SS**  trans-55.1120159.8-98.8107000103.5V576 K577 V581V576-L579 HydrophobicContact CG1-CD1 4.1Å; K577-L579 PolarHBondContact O-N 2.71Å; L579-V581 PolarHBondContact O-N 3.29Å
580G30.8Very low47.9Very low67 Ų67106.6 Ų106.669%0.69163%0.629SS**  trans-46.1135.3-168.900000110.7P578 T582P578-G580 PolarHBondContact O-N 3.03Å; G580-T582 PolarHBondContact O-N 3.27Å
581V33.4Very low50.2Low125 Ų125104 Ų10476%0.75861%0.613SS**  trans-11.8106.2163.3-178.30000110.1L579 K583L579-V581 PolarHBondContact O-N 3.29Å; V581-K583 PolarHBondContact O-N 2.84Å
582T41.9Very low52.8Low106 Ų106100.3 Ų100.365%0.6559%0.594SS**  trans-43.1115.8165.3-17.40000105.2G580 V584G580-T582 PolarHBondContact O-N 3.27Å; T582-V584 VanDerWaalsContact O-CG2 3.3Å; T582-V584 WeakPolarHBondContact O-CG2 3.33Å; T582-V584 PolarHBondContact O-N 3.24Å
583K51.7Low55.7Low205 Ų205105.6 Ų105.689%0.89161%0.609SS**  trans-61.292.3-175-87-177.6177.6174.70108.3V581V581-K583 PolarHBondContact O-N 2.84Å
584V62.5Low58.8Low41 Ų41104 Ų10425%0.24859%0.587CS.*PPolyproline II helixtrans-65.1134.7174.4-170.40000106.6T582 A630 W680T582-V584 VanDerWaalsContact O-CG2 3.3Å; T582-V584 WeakPolarHBondContact O-CG2 3.33Å; T582-V584 PolarHBondContact O-N 3.24Å; V584-A630 HydrophobicContact CB-CB 4.42Å; V584-A630 HydrophobicContact CG1-CB 3.87Å; V584-A630 HydrophobicContact CG2-CB 3.93Å; V584-W680 HydrophobicContact CB-CH2 4.41Å; V584-W680 HydrophobicContact CG1-CD2 4.16Å; V584-W680 HydrophobicContact CG1-CE3 3.67Å; V584-W680 HydrophobicContact CG1-CH2 3.15Å; V584-W680 HydrophobicContact CG1-CZ2 3.64Å; V584-W680 HydrophobicContact CG1-CZ3 3.16Å
585P70.7Confident61.8Low53 Ų53108 Ų10834%0.34460%0.6SS.*PPolyproline II helixtrans-55.4144.1179.6-22.631.8000110.9L587 W680P585-L587 PolarHBondContact O-N 2.91Å; P585-W680 HydrophobicContact CG-CG 4.45Å; P585-W680 VanDerWaalsContact O-CE2 3.24Å; P585-W680 WeakPolarHBondContact O-CZ2 3.34Å; P585-W680 PolarHBondContact O-NE1 3.22Å
586T78.9Confident64.8Low132 Ų132103.2 Ų103.281%0.8157%0.565SS**PPolyproline II helixtrans-63.2136.8173.444.60000109.9P588T586-P588 VanDerWaalsContact O-CD 3.25Å; T586-P588 WeakPolarHBondContact O-CD 3.47Å
587L82.1Confident67.9Low43 Ų43103.1 Ų103.123%0.22557%0.566CS.*PPolyproline II helixtrans-62.8119.7-179-147104.4000109.3P585 A591 W680P585-L587 PolarHBondContact O-N 2.91Å; L587-A591 HydrophobicContact CD2-CB 3.46Å; L587-A591 VanDerWaalsContact CD2-CB 3.46Å; L587-A591 HydrophobicContact CG-CB 3.77Å; L587-W680 HydrophobicContact CD1-CH2 4.22Å; L587-W680 HydrophobicContact CD1-CZ2 3.68Å
588P80.8Confident71Confident31 Ų3197.7 Ų97.720%0.20155%0.55CS.*PPolyproline II helixtrans-58.7151179-24.633.8000112T586 S590 A591 M693 A695T586-P588 VanDerWaalsContact O-CD 3.25Å; T586-P588 WeakPolarHBondContact O-CD 3.47Å; P588-S590 PolarHBondContact O-N 2.89Å; P588-S590 VanDerWaalsContact O-N 3.14Å; P588-A591 WeakPolarHBondContact O-CB 3.17Å; P588-A591 PolarHBondContact O-N 2.86Å; P588-M693 HydrophobicContact CG-CE 3.7Å; P588-M693 HydrophobicContact CG-SD 4.1Å; P588-A695 HydrophobicContact CG-CB 4.36Å
589K81.7Confident74.1Confident209 Ų20993 Ų9391%0.90952%0.519SS*.THydrogen-bonded Turntrans-60-24.6173.7-69.9-174.9179.5179.70113A591K589-A591 VanDerWaalsContact C-N 3.33Å
590S81.6Confident76.9Confident110 Ų11089 Ų8977%0.76950%0.502SS*.THydrogen-bonded Turntrans-83.9-3.1177.156.30000114.1P588P588-S590 PolarHBondContact O-N 2.89Å; P588-S590 VanDerWaalsContact O-N 3.14Å
591A89.1Confident79.7Confident10 Ų1086 Ų868%0.08347%0.47CS..SBendtrans-68136-178.700000111L587 P588 K589 R593 A695L587-A591 HydrophobicContact CD2-CB 3.46Å; L587-A591 VanDerWaalsContact CD2-CB 3.46Å; L587-A591 HydrophobicContact CG-CB 3.77Å; P588-A591 WeakPolarHBondContact O-CB 3.17Å; P588-A591 PolarHBondContact O-N 2.86Å; K589-A591 VanDerWaalsContact C-N 3.33Å; A591-R593 PolarHBondContact O-N 2.85Å; A591-A695 VanDerWaalsContact CA-O 3.24Å; A591-A695 WeakPolarHBondContact CA-O 2.87Å; A591-A695 HydrophobicContact CB-CB 3.95Å; A591-A695 VanDerWaalsContact CB-O 3.31Å; A591-A695 WeakPolarHBondContact CB-O 3.33Å
592A90Very high82.3Confident38 Ų3881 Ų8131%0.31444%0.441SS..EExtended strand (participates in β ladder)trans-66.4133.2175.300000109.9A695 A696 S697A592-A695 PolarHBondContact N-O 3.13Å; A592-A696 HydrophobicContact CB-CB 4.3Å; A592-A696 CarbonylContact O-C 3.51Å; A592-A696 VanDerWaalsContact O-CA 3.27Å; A592-A696 WeakPolarHBondContact O-CA 3.41Å; A592-S697 PolarHBondContact O-N 2.94Å
593R93.7Very high84.3Confident176 Ų17676 Ų7666%0.66441%0.41SS*.EExtended strand (participates in β ladder)trans-117.8124.2174.4-63.6179.2-175.2152.70.1108.3A591 S697A591-R593 PolarHBondContact O-N 2.85Å; R593-S697 CarbonylContact C-O 3.6Å; R593-S697 WeakPolarHBondContact CA-O 3.42Å
594K93.5Very high85.7Confident90 Ų9067.2 Ų67.239%0.39138%0.378SS..EExtended strand (participates in β ladder)trans-128.1131.4-178-65.4-173.1179.9178.60109.8S697 F698 S699 H719K594-S697 PolarHBondContact N-O 2.81Å; K594-F698 HydrophobicContact CB-CD1 4.02Å; K594-F698 HydrophobicContact CB-CE1 4.46Å; K594-F698 HydrophobicContact CD-CD1 4.37Å; K594-F698 HydrophobicContact CD-CE1 4.02Å; K594-F698 CarbonylContact O-C 3.55Å; K594-F698 VanDerWaalsContact O-CA 3.26Å; K594-F698 WeakPolarHBondContact O-CA 3.49Å; K594-S699 PolarHBondContact O-N 3.11Å; K594-H719 WeakPolarHBondContact CE-ND1 3.4Å; K594-H719 PolarHBondContact NZ-ND1 2.83Å; K594-H719 VanDerWaalsContact NZ-ND1 3.12Å
595D91.9Very high87Confident139 Ų13966.9 Ų66.974%0.74337%0.374SS*.EExtended strand (participates in β ladder)trans-92.5126.9170.9-58.1-42.4000108.7S699D595-S699 WeakPolarHBondContact OD1-CB 3.37Å
596L94.1Very high87.9Confident23 Ų2365.8 Ų65.812%0.1237%0.366CS..PPolyproline II helixtrans-88.3155.3177.3-60.6177.5000109.9F698 S699 Q700 P701 V715 F717L596-F698 HydrophobicContact CD1-CB 4.2Å; L596-F698 HydrophobicContact CG-CB 4.46Å; L596-S699 WeakPolarHBondContact CB-O 3.33Å; L596-S699 PolarHBondContact N-O 3.44Å; L596-Q700 VanDerWaalsContact CB-OE1 3.3Å; L596-Q700 HydrophobicContact CD1-CB 4.28Å; L596-P701 VanDerWaalsContact O-CD 3.22Å; L596-P701 WeakPolarHBondContact O-CD 3.35Å; L596-V715 HydrophobicContact CD1-CG1 4.5Å; L596-F717 HydrophobicContact CD1-CD1 3.74Å; L596-F717 HydrophobicContact CD1-CD2 4.27Å; L596-F717 HydrophobicContact CD1-CE1 3.62Å; L596-F717 HydrophobicContact CD1-CE2 4.14Å; L596-F717 HydrophobicContact CD1-CG 4.08Å; L596-F717 HydrophobicContact CD1-CZ 3.82Å; L596-F717 HydrophobicContact CD2-CB 4.17Å; L596-F717 HydrophobicContact CD2-CD1 4.43Å; L596-F717 HydrophobicContact CD2-CD2 4.15Å; L596-F717 HydrophobicContact CD2-CG 4.01Å
597P91.9Very high88.5Confident100 Ų10059.5 Ų59.565%0.64933%0.328SS*.PPolyproline II helixtrans-59.2142173.3-22.133.5000111.2Q700P597-Q700 PolarHBondContact O-NE2 3.3Å
598P91.7Very high89.1Confident77 Ų7758 Ų5850%0.532%0.319SS..PPolyproline II helixtrans-55.7140.8177-24.733.3000112.3P701 Q703P598-P701 WeakPolarHBondContact CA-O 3.34Å; P598-P701 HydrophobicContact CB-CB 4.17Å; P598-P701 HydrophobicContact CG-CB 4.18Å; P598-P701 HydrophobicContact CG-CG 4.43Å; P598-Q703 HydrophobicContact CB-CG 4.39Å
599V93Very high89.7Confident23 Ų2356.6 Ų56.614%0.13931%0.31CS..EExtended strand (participates in β ladder)trans-116132.7176.170.90000110.2Q700 P701 L702 Q703 V713 V715V599-Q700 HydrophobicContact CG1-CG 4.06Å; V599-P701 PolarHBondContact N-O 2.73Å; V599-L702 HydrophobicContact CG1-CD2 3.49Å; V599-L702 VanDerWaalsContact CG1-CD2 3.49Å; V599-Q703 PolarHBondContact O-N 2.85Å; V599-V713 HydrophobicContact CG2-CG1 3.47Å; V599-V713 VanDerWaalsContact CG2-CG1 3.47Å; V599-V715 HydrophobicContact CB-CG2 3.96Å; V599-V715 HydrophobicContact CG1-CG2 3.98Å; V599-V715 HydrophobicContact CG2-CG2 3.87Å
600T90.7Very high90.4Very high72 Ų7247.3 Ų47.344%0.44227%0.272SS..EExtended strand (participates in β ladder)trans-86.4128.9175-48.80000109.8Q703 N705T600-Q703 VanDerWaalsContact CA-O 3.32Å; T600-Q703 WeakPolarHBondContact CA-O 3.5Å; T600-Q703 PolarHBondContact OG1-OE1 3.39Å; T600-N705 VanDerWaalsContact CG2-ND2 3.3Å; T600-N705 WeakPolarHBondContact CG2-ND2 3.14Å
601A89.6Confident91.1Very high2 Ų242.1 Ų42.12%0.01724%0.235CC..EExtended strand (participates in β ladder)trans-140.2155176.400000110.2V607 L662 Q703 I704 N705 V713A601-V607 HydrophobicContact CB-CG2 3.92Å; A601-L662 HydrophobicContact CB-CD1 3.51Å; A601-Q703 PolarHBondContact N-O 2.73Å; A601-I704 CarbonylContact O-C 3.54Å; A601-I704 VanDerWaalsContact O-CA 3.25Å; A601-I704 WeakPolarHBondContact O-CA 3.37Å; A601-N705 PolarHBondContact O-N 3.44Å; A601-V713 HydrophobicContact CB-CG2 4.31Å
602S87.9Confident91.4Very high21 Ų2144.9 Ų44.915%0.14725%0.251CS..EExtended strand (participates in β ladder)trans-97.4153.2177.5-90.20000111.9G604 Q605 S707S602-G604 PolarHBondContact O-N 3.01Å; S602-Q605 WeakPolarHBondContact O-CB 3.35Å; S602-Q605 PolarHBondContact O-N 3.03Å; S602-Q605 VanDerWaalsContact O-N 3.07Å; S602-S707 WeakPolarHBondContact CB-O 3.46Å; S602-S707 PolarHBondContact OG-O 2.8Å
603A83.3Confident91.6Very high1 Ų143.5 Ų43.51%0.00824%0.239CC..THydrogen-bonded Turntrans-51.1133.8168.800000110.6P663 V666 N705 P708 G709A603-P663 CarbonylContact C-O 3.56Å; A603-P663 WeakPolarHBondContact CA-O 3.47Å; A603-P663 WeakPolarHBondContact CB-O 3.37Å; A603-V666 HydrophobicContact CB-CG2 4.28Å; A603-N705 PolarHBondContact N-O 2.77Å; A603-P708 WeakPolarHBondContact O-CA 3.24Å; A603-G709 PolarHBondContact O-N 3.41Å
604G81.8Confident91.5Very high21 Ų2137.6 Ų37.622%0.21622%0.224CC..THydrogen-bonded Turntrans87.9-17.1-175.700000116.4S602 L662 P663S602-G604 PolarHBondContact O-N 3.01Å; G604-L662 VanDerWaalsContact CA-O 3.23Å; G604-L662 WeakPolarHBondContact CA-O 3.19Å; G604-L662 PolarHBondContact N-O 3.17Å; G604-P663 PolarHBondContact N-O 2.96Å
605Q88.6Confident91.4Very high33 Ų3335 Ų3515%0.15422%0.215CC..PPolyproline II helixtrans-77156.3-179.9-69-169.7-45.100113S602 L662 G709 D710S602-Q605 WeakPolarHBondContact O-CB 3.35Å; S602-Q605 PolarHBondContact O-N 3.03Å; S602-Q605 VanDerWaalsContact O-N 3.07Å; Q605-L662 WeakPolarHBondContact O-CB 3.28Å; Q605-L662 WeakPolarHBondContact O-CG 3.28Å; Q605-L662 PolarHBondContact O-N 3.41Å; Q605-G709 VanDerWaalsContact CG-C 3.5Å; Q605-G709 WeakPolarHBondContact CG-O 3.08Å; Q605-D710 PolarHBondContact NE2-O 3.29Å
606T90.3Very high91.3Very high30 Ų3031.4 Ų31.418%0.18420%0.199CC..EExtended strand (participates in β ladder)trans-98.2121.6174.4-56.80000110.7I608 G711 E712 V713T606-I608 HydrophobicContact CG2-CG1 4.12Å; T606-G711 PolarHBondContact N-O 3.22Å; T606-G711 VanDerWaalsContact N-O 3.12Å; T606-E712 CarbonylContact O-C 3.57Å; T606-E712 VanDerWaalsContact O-CA 3.28Å; T606-E712 WeakPolarHBondContact O-CA 3.45Å; T606-V713 PolarHBondContact O-N 2.75Å
607V91.7Very high91Very high1 Ų139.8 Ų39.81%0.00624%0.237CC..EExtended strand (participates in β ladder)trans-88.2126.2171.1-1780000108.8A601 S659 A660 L662 L702 V713A601-V607 HydrophobicContact CB-CG2 3.92Å; V607-S659 CarbonylContact O-C 3.54Å; V607-S659 VanDerWaalsContact O-CA 3.32Å; V607-S659 WeakPolarHBondContact O-CA 3.29Å; V607-A660 PolarHBondContact N-O 2.88Å; V607-A660 PolarHBondContact O-N 3.41Å; V607-L662 HydrophobicContact CG2-CD1 4.13Å; V607-L662 HydrophobicContact CG2-CD2 4.46Å; V607-L662 HydrophobicContact CG2-CG 4.22Å; V607-L702 HydrophobicContact CG1-CD2 4.28Å; V607-L702 HydrophobicContact CG2-CD2 4.32Å; V607-V713 CarbonylContact C-O 3.58Å; V607-V713 WeakPolarHBondContact CA-O 3.24Å
608I93.3Very high90.7Very high10 Ų1036.8 Ų36.85%0.05123%0.225CC..EExtended strand (participates in β ladder)trans-113.5114.8179.1-58.4179.7000109.4T606 R657 V658 E712 V713 T714 V715T606-I608 HydrophobicContact CG2-CG1 4.12Å; I608-R657 HydrophobicContact CG2-CB 4.25Å; I608-V658 CarbonylContact C-O 3.48Å; I608-V658 WeakPolarHBondContact CA-O 3.33Å; I608-E712 HydrophobicContact CD1-CB 3.96Å; I608-E712 HydrophobicContact CD1-CG 3.97Å; I608-E712 WeakPolarHBondContact CD1-OE2 3.37Å; I608-V713 PolarHBondContact N-O 3.46Å; I608-T714 HydrophobicContact CB-CG2 4.45Å; I608-T714 HydrophobicContact CG2-CG2 4.41Å; I608-T714 CarbonylContact O-C 3.33Å; I608-T714 WeakPolarHBondContact O-CA 3.43Å; I608-V715 PolarHBondContact O-N 3.25Å
609L95.2Very high90.6Very high2 Ų234.2 Ų34.21%0.0121%0.207CC..EExtended strand (participates in β ladder)trans-85.2113.7168.8-57.7-178.7000108.6L631 R657 V658 L675 L677 Q700 V715 F717L609-L631 HydrophobicContact CD1-CD1 4.02Å; L609-R657 WeakPolarHBondContact O-CA 3.37Å; L609-V658 PolarHBondContact N-O 2.84Å; L609-V658 PolarHBondContact O-N 3.23Å; L609-L675 HydrophobicContact CD1-CD2 3.99Å; L609-L675 HydrophobicContact CG-CD2 4.43Å; L609-L677 HydrophobicContact CB-CD2 4.28Å; L609-L677 HydrophobicContact CD1-CB 3.75Å; L609-L677 HydrophobicContact CD1-CD2 4.25Å; L609-Q700 HydrophobicContact CD2-CB 4.04Å; L609-Q700 HydrophobicContact CD2-CG 3.92Å; L609-V715 HydrophobicContact CD2-CB 4.11Å; L609-V715 HydrophobicContact CD2-CG2 4.4Å; L609-F717 HydrophobicContact CB-CE1 4.05Å; L609-F717 HydrophobicContact CB-CZ 4.37Å; L609-F717 HydrophobicContact CD2-CE1 4.24Å
610S95.3Very high90.4Very high15 Ų1539 Ų3911%0.10523%0.226CC..EExtended strand (participates in β ladder)trans-110.493-179.1-175.40000109.7L656 V715 A716 F717S610-L656 CarbonylContact C-O 3.57Å; S610-L656 WeakPolarHBondContact CA-O 3.43Å; S610-V715 PolarHBondContact N-O 3.43Å; S610-A716 WeakPolarHBondContact O-CA 3.39Å; S610-F717 PolarHBondContact O-N 2.88Å
611L96.2Very high90.3Very high0 Ų037.2 Ų37.20%021%0.214CC..EExtended strand (participates in β ladder)trans-96.7115.6-175.6169.759000111.2M613 P655 L656 L677 V679 F698 F717 H719L611-M613 HydrophobicContact CD1-CG 4.04Å; L611-M613 HydrophobicContact CD2-CG 3.83Å; L611-M613 HydrophobicContact CD2-SD 3.73Å; L611-M613 HydrophobicContact CG-CG 3.61Å; L611-M613 HydrophobicContact CG-SD 4.12Å; L611-P655 CarbonylContact O-C 3.55Å; L611-P655 WeakPolarHBondContact O-CA 3.3Å; L611-L656 HydrophobicContact CB-CB 4.49Å; L611-L656 PolarHBondContact N-O 2.94Å; L611-L656 PolarHBondContact O-N 3.44Å; L611-L677 HydrophobicContact CB-CD2 4.38Å; L611-L677 HydrophobicContact CD2-CD2 4.23Å; L611-V679 HydrophobicContact CD2-CG1 3.97Å; L611-V679 HydrophobicContact CD2-CG2 4.39Å; L611-F698 HydrophobicContact CD1-CE1 4.42Å; L611-F698 HydrophobicContact CD1-CE2 4.32Å; L611-F698 HydrophobicContact CD1-CZ 3.98Å; L611-F698 HydrophobicContact CD2-CD2 4.25Å; L611-F698 HydrophobicContact CD2-CE2 3.62Å; L611-F698 HydrophobicContact CD2-CZ 4.09Å; L611-F717 WeakPolarHBondContact CA-O 3.33Å; L611-F717 HydrophobicContact CB-CD2 4.36Å; L611-F717 HydrophobicContact CB-CE2 3.8Å; L611-F717 HydrophobicContact CB-CZ 3.91Å; L611-F717 HydrophobicContact CD1-CD2 3.61Å; L611-F717 HydrophobicContact CD1-CE2 3.55Å; L611-F717 HydrophobicContact CD2-CE2 4.25Å; L611-F717 HydrophobicContact CG-CD2 4.48Å; L611-F717 HydrophobicContact CG-CE2 4.02Å; L611-H719 HydrophobicContact CD1-CB 3.96Å
612T95.3Very high90Very high68 Ų6838.2 Ų38.242%0.41722%0.22SC..EExtended strand (participates in β ladder)trans-88.1125.4169.2-520000109.7F717 A718 H719T612-F717 PolarHBondContact N-O 2.79Å; T612-A718 CarbonylContact O-C 3.03Å; T612-A718 VanDerWaalsContact O-CA 3.23Å; T612-A718 WeakPolarHBondContact O-CA 3.3Å; T612-H719 PolarHBondContact O-N 2.96Å
613M94.6Very high89.5Confident10 Ų1045 Ų455%0.04925%0.254CS..EExtended strand (participates in β ladder)trans-118.3139.3-176.3-61.4177.5-76.800110.5L611 I649 L652 L656 V679 L681 H719 F721L611-M613 HydrophobicContact CD1-CG 4.04Å; L611-M613 HydrophobicContact CD2-CG 3.83Å; L611-M613 HydrophobicContact CD2-SD 3.73Å; L611-M613 HydrophobicContact CG-CG 3.61Å; L611-M613 HydrophobicContact CG-SD 4.12Å; M613-I649 HydrophobicContact CE-CD1 4.11Å; M613-I649 HydrophobicContact CE-CG2 4Å; M613-I649 HydrophobicContact SD-CD1 4.42Å; M613-L652 HydrophobicContact CB-CD2 4.18Å; M613-L652 HydrophobicContact CE-CD2 3.76Å; M613-L656 HydrophobicContact CE-CB 3.67Å; M613-L656 HydrophobicContact CE-CD2 4.04Å; M613-L656 HydrophobicContact CE-CG 4.46Å; M613-V679 HydrophobicContact SD-CG2 4.43Å; M613-L681 HydrophobicContact SD-CD1 4.26Å; M613-L681 HydrophobicContact SD-CD2 4.35Å; M613-H719 WeakPolarHBondContact CA-O 3.27Å; M613-F721 HydrophobicContact CB-CD2 4.48Å; M613-F721 HydrophobicContact CB-CE2 4.18Å; M613-F721 HydrophobicContact CG-CE2 3.94Å; M613-F721 HydrophobicContact SD-CE2 4.01Å
614S92.1Very high89Confident51 Ų5153.6 Ų53.636%0.35729%0.294SS..EExtended strand (participates in β ladder)trans-127.2139.4172.468.10000110.7H719 S720 F721S614-H719 PolarHBondContact N-O 2.63Å; S614-H719 VanDerWaalsContact N-O 3.08Å; S614-S720 WeakPolarHBondContact O-CA 3.34Å; S614-S720 WeakPolarHBondContact OG-CA 3.06Å; S614-S720 VanDerWaalsContact OG-CB 3.27Å; S614-S720 WeakPolarHBondContact OG-CB 3.19Å; S614-S720 PolarHBondContact OG-OG 3.11Å; S614-F721 PolarHBondContact O-N 2.72Å
615L91.8Very high88.9Confident37 Ų3754 Ų5419%0.19430%0.296CS..PPolyproline II helixtrans-94.3162.7170-62.4177.8000110.7V619 L621 L652 L681 Y683 F721L615-V619 HydrophobicContact CB-CG2 3.66Å; L615-V619 HydrophobicContact CD1-CG2 4.23Å; L615-V619 HydrophobicContact CG-CG2 4.49Å; L615-L621 HydrophobicContact CD1-CD2 4.08Å; L615-L621 HydrophobicContact CD1-CG 4.46Å; L615-L652 HydrophobicContact CD1-CD1 3.59Å; L615-L652 HydrophobicContact CD2-CD1 4.22Å; L615-L652 HydrophobicContact CG-CD1 3.54Å; L615-L681 HydrophobicContact CD2-CD1 3.84Å; L615-Y683 HydrophobicContact CD1-CD1 4.49Å; L615-Y683 HydrophobicContact CD1-CG 4.2Å; L615-Y683 HydrophobicContact CD2-CD1 3.58Å; L615-Y683 HydrophobicContact CD2-CE1 3.86Å; L615-Y683 HydrophobicContact CD2-CG 4.01Å; L615-F721 HydrophobicContact CD2-CB 4.27Å
616P88.2Confident88.6Confident62 Ų6257 Ų5740%0.40332%0.318SS..PPolyproline II helixtrans-56161167.4-24.634.8000112.7V619 F721P616-V619 HydrophobicContact CB-CG2 4.25Å; P616-V619 WeakPolarHBondContact O-CG2 3.24Å; P616-F721 WeakPolarHBondContact CD-O 2.93Å; P616-F721 WeakPolarHBondContact CG-O 3.35Å
617E88.1Confident88.6Confident200 Ų20055.7 Ų55.794%0.93531%0.31SS*.THydrogen-bonded Turntrans-64.5142.2174.1-70.2-176.817200111.5
618G86.5Confident88.6Confident37 Ų3756.9 Ų56.938%0.38132%0.318SS..THydrogen-bonded Turntrans77.720175.500000115.5L685 E686G618-L685 WeakPolarHBondContact O-CA 3.49Å; G618-E686 PolarHBondContact O-N 3.22Å
619V89.3Confident88.7Confident22 Ų2257.6 Ų57.613%0.13332%0.32CS..EExtended strand (participates in β ladder)trans-127.3150.6172.6-64.90000112.1L615 P616 Y683 C684 L685L615-V619 HydrophobicContact CB-CG2 3.66Å; L615-V619 HydrophobicContact CD1-CG2 4.23Å; L615-V619 HydrophobicContact CG-CG2 4.49Å; P616-V619 HydrophobicContact CB-CG2 4.25Å; P616-V619 WeakPolarHBondContact O-CG2 3.24Å; V619-Y683 HydrophobicContact CB-CD2 3.77Å; V619-Y683 HydrophobicContact CB-CE2 4.45Å; V619-Y683 HydrophobicContact CG1-CD2 3.94Å; V619-Y683 HydrophobicContact CG1-CE2 4.3Å; V619-Y683 HydrophobicContact CG2-CD2 3.76Å; V619-Y683 HydrophobicContact CG2-CE2 4.16Å; V619-Y683 HydrophobicContact CG2-CG 4.48Å; V619-C684 CarbonylContact C-O 3.53Å; V619-C684 VanDerWaalsContact CA-O 3.23Å; V619-C684 WeakPolarHBondContact CA-O 3.43Å; V619-C684 WeakPolarHBondContact CB-O 3.33Å; V619-L685 HydrophobicContact CG1-CD2 3.69Å; V619-L685 HydrophobicContact CG1-CG 4.31Å
620K88.8Confident88.6Confident125 Ų12558.1 Ų58.154%0.54332%0.324SS..EExtended strand (participates in β ladder)trans-132.3156.9174.664.9175.2-176.4174.10111.6Y683 C684 E686K620-Y683 CarbonylContact O-C 3.56Å; K620-Y683 WeakPolarHBondContact O-CA 3.35Å; K620-Y683 WeakPolarHBondContact O-CB 2.96Å; K620-C684 PolarHBondContact N-O 2.95Å; K620-C684 PolarHBondContact O-N 2.84Å; K620-E686 HydrophobicContact CB-CG 4.35Å; K620-E686 HydrophobicContact CD-CG 4.45Å; K620-E686 HydrophobicContact CG-CG 4.2Å
621L89.3Confident88.5Confident34 Ų3457.9 Ų57.918%0.17832%0.322CS..EExtended strand (participates in β ladder)trans-58146.6170.4-64.7-176.7000110.2L615 I649 L652 L681 F682L615-L621 HydrophobicContact CD1-CD2 4.08Å; L615-L621 HydrophobicContact CD1-CG 4.46Å; L621-I649 HydrophobicContact CD1-CG2 4.46Å; L621-L652 HydrophobicContact CD1-CD1 4.25Å; L621-L652 HydrophobicContact CD1-CD2 4.23Å; L621-L652 HydrophobicContact CD1-CG 3.91Å; L621-L652 HydrophobicContact CD2-CD1 4.1Å; L621-L652 HydrophobicContact CG-CD1 4.12Å; L621-L652 HydrophobicContact CG-CG 4.32Å; L621-L681 HydrophobicContact CD2-CD2 4.45Å; L621-F682 WeakPolarHBondContact CA-O 3.39Å
622T82.1Confident88.2Confident23 Ų2359.8 Ų59.814%0.14134%0.336CS..  trans-102.3138.4177.8-178.30000111.8E624 A625 F682 C684T622-E624 VanDerWaalsContact C-N 3.32Å; T622-E624 PolarHBondContact OG1-N 3.12Å; T622-A625 HydrophobicContact CG2-CB 4.07Å; T622-F682 HydrophobicContact CG2-CB 3.75Å; T622-F682 PolarHBondContact N-O 3.49Å; T622-C684 VanDerWaalsContact CB-SG 3.51Å
623D76.9Confident87.8Confident164 Ų16456.8 Ų56.888%0.87732%0.317SS*.SBendtrans-78.1-20.6174.7-58-41.3000111.8A625D623-A625 VanDerWaalsContact C-N 3.31Å; D623-A625 PolarHBondContact O-N 2.72Å
624E74.4Confident87.1Confident181 Ų18163 Ų6385%0.84635%0.346SS*.SBendtrans-72.7-23-179.4-63.6-177.2179.400113.1T622T622-E624 VanDerWaalsContact C-N 3.32Å; T622-E624 PolarHBondContact OG1-N 3.12Å
625A79.2Confident86.4Confident30 Ų3063.3 Ų63.325%0.24836%0.357CS..SBendtrans-140.2104.8177.800000109.8T622 D623 S627 F682T622-A625 HydrophobicContact CG2-CB 4.07Å; D623-A625 VanDerWaalsContact C-N 3.31Å; D623-A625 PolarHBondContact O-N 2.72Å; A625-S627 PolarHBondContact O-N 2.96Å; A625-F682 HydrophobicContact CB-CB 4.02Å; A625-F682 HydrophobicContact CB-CD1 3.78Å; A625-F682 HydrophobicContact CB-CE1 4.36Å; A625-F682 HydrophobicContact CB-CG 3.87Å; A625-F682 VanDerWaalsContact O-CB 3.29Å; A625-F682 WeakPolarHBondContact O-CB 3.49Å
626P82.7Confident85.9Confident95 Ų9563 Ų6362%0.61736%0.356SS*.  trans-68.8130.8-171.326.2-33.7000111.6F682P626-F682 WeakPolarHBondContact O-CD2 3.37Å
627S89.4Confident85.6Confident3 Ų365.6 Ų65.62%0.02136%0.363CS..EExtended strand (participates in β ladder)trans-72.6145.5169.1-61.60000110.2A625 S648 I649 W680 L681 F682A625-S627 PolarHBondContact O-N 2.96Å; S627-S648 CarbonylContact O-C 3.58Å; S627-S648 WeakPolarHBondContact O-CA 3.5Å; S627-I649 WeakPolarHBondContact CB-O 3.04Å; S627-I649 PolarHBondContact O-N 3.19Å; S627-W680 CarbonylContact C-O 3.57Å; S627-W680 VanDerWaalsContact CA-O 3.23Å; S627-W680 WeakPolarHBondContact CA-O 3.26Å; S627-W680 VanDerWaalsContact CB-O 3.29Å; S627-W680 WeakPolarHBondContact CB-O 3.47Å; S627-L681 WeakPolarHBondContact OG-CA 3.43Å; S627-F682 PolarHBondContact OG-N 3.37Å; S627-F682 PolarHBondContact OG-O 2.83Å
628C92.6Very high85.2Confident25 Ų2559.3 Ų59.317%0.16933%0.33CS..EExtended strand (participates in β ladder)trans-148.9166.5-172.766.80000113.2G647 I649 V679 W680C628-G647 CarbonylContact C-O 3.58Å; C628-G647 WeakPolarHBondContact CA-O 3.48Å; C628-G647 VanDerWaalsContact CB-O 3.28Å; C628-G647 WeakPolarHBondContact CB-O 3.29Å; C628-I649 WeakPolarHBondContact O-CD1 3.36Å; C628-V679 CarbonylContact O-C 3.18Å; C628-V679 WeakPolarHBondContact O-CA 3.36Å; C628-W680 PolarHBondContact N-O 2.79Å; C628-W680 PolarHBondContact O-N 2.81Å
629W94.4Very high84.9Confident26 Ų2657.6 Ų57.610%0.09831%0.313CS..EExtended strand (participates in β ladder)trans-131.7156.917464.5-92.8000110.9L631 V644 S646 G647 I649 L656 V658 L677 S678 V679W629-L631 HydrophobicContact CZ3-CB 4.25Å; W629-V644 HydrophobicContact CH2-CG1 4.06Å; W629-V644 HydrophobicContact CZ2-CG1 4.38Å; W629-S646 CarbonylContact O-C 3.29Å; W629-S646 WeakPolarHBondContact O-CA 3.48Å; W629-S646 VanDerWaalsContact O-CB 3.25Å; W629-S646 WeakPolarHBondContact O-CB 3.35Å; W629-G647 VanDerWaalsContact CD1-O 3.31Å; W629-G647 PolarHBondContact N-O 2.82Å; W629-G647 PolarHBondContact O-N 3.08Å; W629-I649 HydrophobicContact CB-CD1 4.23Å; W629-I649 HydrophobicContact CB-CG1 4.47Å; W629-L656 HydrophobicContact CB-CD2 3.95Å; W629-L656 HydrophobicContact CG-CD1 4.37Å; W629-L656 HydrophobicContact CG-CD2 4Å; W629-V658 HydrophobicContact CD2-CG2 3.69Å; W629-V658 HydrophobicContact CE3-CB 4.5Å; W629-V658 HydrophobicContact CE3-CG1 3.93Å; W629-V658 HydrophobicContact CE3-CG2 3.7Å; W629-V658 HydrophobicContact CG-CG2 4.32Å; W629-V658 HydrophobicContact CH2-CB 4.47Å; W629-V658 HydrophobicContact CH2-CG1 3.7Å; W629-V658 HydrophobicContact CH2-CG2 4.06Å; W629-V658 HydrophobicContact CZ2-CG1 4.46Å; W629-V658 HydrophobicContact CZ2-CG2 4.04Å; W629-V658 HydrophobicContact CZ3-CB 4.31Å; W629-V658 HydrophobicContact CZ3-CG1 3.39Å; W629-V658 HydrophobicContact CZ3-CG2 3.9Å; W629-L677 HydrophobicContact CB-CD1 4.21Å; W629-L677 HydrophobicContact CE3-CD1 3.98Å; W629-S678 CarbonylContact C-O 3.59Å; W629-S678 WeakPolarHBondContact CA-O 3.32Å; W629-V679 HydrophobicContact CB-CG1 3.86Å
630A93.4Very high84.5Confident12 Ų1257.9 Ų57.910%0.09931%0.313CS..EExtended strand (participates in β ladder)trans-146143.4174.200000111.3V584 A645 L677 S678 W680V584-A630 HydrophobicContact CB-CB 4.42Å; V584-A630 HydrophobicContact CG1-CB 3.87Å; V584-A630 HydrophobicContact CG2-CB 3.93Å; A630-A645 CarbonylContact C-O 2.93Å; A630-A645 VanDerWaalsContact CA-O 3.28Å; A630-A645 WeakPolarHBondContact CA-O 3.13Å; A630-L677 CarbonylContact O-C 3.56Å; A630-S678 PolarHBondContact N-O 3.4Å; A630-S678 PolarHBondContact O-N 2.84Å; A630-W680 HydrophobicContact CB-CH2 4.02Å; A630-W680 HydrophobicContact CB-CZ3 3.75Å
631L92.4Very high83.8Confident10 Ų1057.9 Ų57.95%0.05232%0.315CS..EExtended strand (participates in β ladder)trans-105.6136.1175.7-156.161.6000108.4L609 W629 L640 A645 V658 A660 L675 R676 L677L609-L631 HydrophobicContact CD1-CD1 4.02Å; W629-L631 HydrophobicContact CZ3-CB 4.25Å; L631-L640 HydrophobicContact CB-CD1 4.35Å; L631-L640 HydrophobicContact CB-CD2 4.33Å; L631-L640 HydrophobicContact CD2-CD2 3.48Å; L631-L640 VanDerWaalsContact CD2-CD2 3.48Å; L631-L640 HydrophobicContact CG-CD1 4.38Å; L631-L640 HydrophobicContact CG-CD2 3.84Å; L631-L640 WeakPolarHBondContact O-CD1 3.31Å; L631-A645 HydrophobicContact CB-CB 4.46Å; L631-A645 PolarHBondContact N-O 3.1Å; L631-V658 HydrophobicContact CD1-CG1 4.26Å; L631-V658 HydrophobicContact CD2-CG1 3.98Å; L631-A660 HydrophobicContact CD2-CB 4.11Å; L631-L675 HydrophobicContact CD1-CD1 3.94Å; L631-L675 HydrophobicContact CD1-CD2 3.95Å; L631-L675 HydrophobicContact CD1-CG 3.64Å; L631-L675 HydrophobicContact CD2-CD1 3.83Å; L631-L675 HydrophobicContact CD2-CD2 4.13Å; L631-L675 HydrophobicContact CD2-CG 4.22Å; L631-L675 HydrophobicContact CG-CD1 3.65Å; L631-L675 HydrophobicContact CG-CD2 4.36Å; L631-L675 HydrophobicContact CG-CG 3.96Å; L631-R676 CarbonylContact C-O 3.58Å; L631-R676 WeakPolarHBondContact CA-O 3.41Å; L631-L677 HydrophobicContact CD1-CB 4.13Å; L631-L677 HydrophobicContact CD1-CD1 4.35Å
632S90.2Very high82.8Confident41 Ų4164.5 Ų64.529%0.28735%0.351SS..EExtended strand (participates in β ladder)trans-139.7145.9178.251.80000109.5R676S632-R676 PolarHBondContact N-O 2.97Å; S632-R676 PolarHBondContact O-N 3Å; S632-R676 WeakPolarHBondContact OG-CB 3.26Å; S632-R676 PolarHBondContact OG-O 3.01Å
633A87.3Confident82.8Confident4 Ų466 Ų663%0.03336%0.356CS..  trans-134.278.9177.300000107.3G635 N636 E637 L639 L640 L675A633-G635 PolarHBondContact O-N 2.58Å; A633-N636 HydrophobicContact CB-CB 4.25Å; A633-N636 VanDerWaalsContact CB-O 3.32Å; A633-N636 WeakPolarHBondContact CB-O 3.45Å; A633-N636 CarbonylContact O-C 3.56Å; A633-N636 WeakPolarHBondContact O-CA 3.35Å; A633-N636 PolarHBondContact O-N 2.96Å; A633-E637 PolarHBondContact O-N 3.18Å; A633-E637 VanDerWaalsContact O-N 3.16Å; A633-L639 HydrophobicContact CB-CB 4.2Å; A633-L639 HydrophobicContact CB-CD1 4.19Å; A633-L640 HydrophobicContact CB-CD1 4.13Å; A633-L640 HydrophobicContact CB-CG 4.2Å; A633-L675 HydrophobicContact CB-CD1 4.46Å
634E80.2Confident82.9Confident141 Ų14163.2 Ų63.266%0.65935%0.345SS*.THydrogen-bonded Turntrans-62.9120-173-168.8173.5-178.700110.1N636 R676E634-N636 PolarHBondContact O-N 3.42Å; E634-R676 IonicContact OE2-CZ 2.68Å; E634-R676 IonicContact OE2-NH1 3.89Å; E634-R676 PolarHBondContact OE2-NH1 2.86Å; E634-R676 IonicContact OE2-NH2 3.16Å
635G76.9Confident83.5Confident57 Ų5756.2 Ų56.259%0.58832%0.318SS*.THydrogen-bonded Turntrans75.93.8-174.400000114.9A633 E637A633-G635 PolarHBondContact O-N 2.58Å; G635-E637 PolarHBondContact N-OE1 3.04Å
636N82.3Confident84.1Confident32 Ų3256.5 Ų56.517%0.17132%0.318CS..  trans-139.839.8177.8-64.6-75.6000111A633 E634 W638 L639 P673A633-N636 HydrophobicContact CB-CB 4.25Å; A633-N636 VanDerWaalsContact CB-O 3.32Å; A633-N636 WeakPolarHBondContact CB-O 3.45Å; A633-N636 CarbonylContact O-C 3.56Å; A633-N636 WeakPolarHBondContact O-CA 3.35Å; A633-N636 PolarHBondContact O-N 2.96Å; E634-N636 PolarHBondContact O-N 3.42Å; N636-W638 PolarHBondContact O-N 3.17Å; N636-W638 PolarHBondContact OD1-NE1 3.02Å; N636-L639 HydrophobicContact CB-CD1 4.09Å; N636-L639 WeakPolarHBondContact O-CB 3.44Å; N636-L639 PolarHBondContact O-N 3.45Å; N636-P673 HydrophobicContact CB-CB 3.77Å; N636-P673 VanDerWaalsContact CG-CB 3.46Å
637E80.9Confident84.3Confident116 Ų11653.1 Ų53.154%0.54230%0.3SS..G310 helixtrans-60.1-25.2-170.9-66.777.5-171.200112.9A633 G635 L639 L640 E641A633-E637 PolarHBondContact O-N 3.18Å; A633-E637 VanDerWaalsContact O-N 3.16Å; G635-E637 PolarHBondContact N-OE1 3.04Å; E637-L639 PolarHBondContact O-N 2.77Å; E637-L639 VanDerWaalsContact O-N 3.09Å; E637-L640 PolarHBondContact O-N 2.82Å; E637-E641 PolarHBondContact O-N 3.08Å
638W81.1Confident84.3Confident67 Ų6756.9 Ų56.925%0.25433%0.327SS..G310 helixtrans-53.6-25.3173.162.9-94.4000113.6N636 L640 E641 P663 V666 D670 I704N636-W638 PolarHBondContact O-N 3.17Å; N636-W638 PolarHBondContact OD1-NE1 3.02Å; W638-L640 PolarHBondContact O-N 3.02Å; W638-E641 PolarHBondContact O-N 3.03Å; W638-P663 HydrophobicContact CE3-CG 3.76Å; W638-P663 HydrophobicContact CZ3-CG 3.58Å; W638-V666 HydrophobicContact CH2-CG1 3.95Å; W638-V666 HydrophobicContact CH2-CG2 4.28Å; W638-V666 HydrophobicContact CZ3-CG2 4.32Å; W638-D670 HydrophobicContact CZ2-CB 4.15Å; W638-I704 HydrophobicContact CH2-CD1 4.33Å
639L78.4Confident84Confident2 Ų256.1 Ų56.11%0.0132%0.321CS..G310 helixtrans-65.5-22174.5-79.6172.6000113.8A633 N636 E637 Q643 L662 P673 L702 I704A633-L639 HydrophobicContact CB-CB 4.2Å; A633-L639 HydrophobicContact CB-CD1 4.19Å; N636-L639 HydrophobicContact CB-CD1 4.09Å; N636-L639 WeakPolarHBondContact O-CB 3.44Å; N636-L639 PolarHBondContact O-N 3.45Å; E637-L639 PolarHBondContact O-N 2.77Å; E637-L639 VanDerWaalsContact O-N 3.09Å; L639-Q643 PolarHBondContact O-NE2 2.77Å; L639-L662 HydrophobicContact CD2-CD2 3.63Å; L639-P673 HydrophobicContact CD1-CB 3.54Å; L639-P673 HydrophobicContact CD1-CG 3.66Å; L639-L702 HydrophobicContact CD1-CD1 4.3Å; L639-I704 HydrophobicContact CD2-CD1 4.43Å
640L82.4Confident83.6Confident27 Ų2761.1 Ų61.114%0.14135%0.354CS..G310 helixtrans-110.7-0.3-175.8-58.3-177.7000112.4L631 A633 E637 W638 N642 Q643 A645 L675L631-L640 HydrophobicContact CB-CD1 4.35Å; L631-L640 HydrophobicContact CB-CD2 4.33Å; L631-L640 HydrophobicContact CD2-CD2 3.48Å; L631-L640 VanDerWaalsContact CD2-CD2 3.48Å; L631-L640 HydrophobicContact CG-CD1 4.38Å; L631-L640 HydrophobicContact CG-CD2 3.84Å; L631-L640 WeakPolarHBondContact O-CD1 3.31Å; A633-L640 HydrophobicContact CB-CD1 4.13Å; A633-L640 HydrophobicContact CB-CG 4.2Å; E637-L640 PolarHBondContact O-N 2.82Å; W638-L640 PolarHBondContact O-N 3.02Å; L640-N642 PolarHBondContact O-N 3.28Å; L640-Q643 PolarHBondContact O-N 3.09Å; L640-A645 HydrophobicContact CD1-CB 4.33Å; L640-L675 HydrophobicContact CD2-CD1 3.85Å
641E72.8Confident83.2Confident125 Ų12564.5 Ų64.558%0.58437%0.37SS*.THydrogen-bonded Turntrans-60.4129.4175.4-77.3-179.8-170.800110.4E637 W638 Q643E637-E641 PolarHBondContact O-N 3.08Å; W638-E641 PolarHBondContact O-N 3.03Å; E641-Q643 VanDerWaalsContact C-N 3.26Å; E641-Q643 PolarHBondContact O-N 2.89Å
642N69.6Low83Confident173 Ų17365.7 Ų65.793%0.92538%0.377SS*.THydrogen-bonded Turntrans6226.9-177.8-48.9-56.9000114.5L640L640-N642 PolarHBondContact O-N 3.28Å
643Q81.3Confident82.7Confident54 Ų5469 Ų6925%0.25240%0.395SS..SBendtrans-128.2156.8179-59.5-175.45400112.3L639 L640 E641 A645 K661L639-Q643 PolarHBondContact O-NE2 2.77Å; L640-Q643 PolarHBondContact O-N 3.09Å; E641-Q643 VanDerWaalsContact C-N 3.26Å; E641-Q643 PolarHBondContact O-N 2.89Å; Q643-A645 PolarHBondContact O-N 2.93Å; Q643-A645 VanDerWaalsContact O-N 3.13Å; Q643-K661 PolarHBondContact NE2-O 2.86Å
644V78.9Confident82.8Confident106 Ų10675.1 Ų75.164%0.64242%0.423SS*.  trans-74.4105177.1-178.30000109W629 S646W629-V644 HydrophobicContact CH2-CG1 4.06Å; W629-V644 HydrophobicContact CZ2-CG1 4.38Å; V644-S646 VanDerWaalsContact CG1-O 3.22Å; V644-S646 WeakPolarHBondContact CG1-O 3.27Å
645A86.6Confident83.3Confident34 Ų3470.6 Ų70.628%0.28141%0.406SS..  trans-974.4-17800000113.9A630 L631 L640 Q643A630-A645 CarbonylContact C-O 2.93Å; A630-A645 VanDerWaalsContact CA-O 3.28Å; A630-A645 WeakPolarHBondContact CA-O 3.13Å; L631-A645 HydrophobicContact CB-CB 4.46Å; L631-A645 PolarHBondContact N-O 3.1Å; L640-A645 HydrophobicContact CD1-CB 4.33Å; Q643-A645 PolarHBondContact O-N 2.93Å; Q643-A645 VanDerWaalsContact O-N 3.13Å
646S91.9Very high84.1Confident36 Ų3669.1 Ų69.125%0.25238%0.384SS..EExtended strand (participates in β ladder)trans-159.7160.7173.763.20000111.7W629 V644W629-S646 CarbonylContact O-C 3.29Å; W629-S646 WeakPolarHBondContact O-CA 3.48Å; W629-S646 VanDerWaalsContact O-CB 3.25Å; W629-S646 WeakPolarHBondContact O-CB 3.35Å; V644-S646 VanDerWaalsContact CG1-O 3.22Å; V644-S646 WeakPolarHBondContact CG1-O 3.27Å
647G87.8Confident84.6Confident24 Ų2474.7 Ų74.725%0.24740%0.403CS..EExtended strand (participates in β ladder)trans-171.7178.2177.600000113.2C628 W629C628-G647 CarbonylContact C-O 3.58Å; C628-G647 WeakPolarHBondContact CA-O 3.48Å; C628-G647 VanDerWaalsContact CB-O 3.28Å; C628-G647 WeakPolarHBondContact CB-O 3.29Å; W629-G647 VanDerWaalsContact CD1-O 3.31Å; W629-G647 PolarHBondContact N-O 2.82Å; W629-G647 PolarHBondContact O-N 3.08Å
648S89.1Confident85.2Confident83 Ų8369.3 Ų69.358%0.5838%0.378SS*.EExtended strand (participates in β ladder)trans-92.6154.7-179.2-56.60000112.4S627S627-S648 CarbonylContact O-C 3.58Å; S627-S648 WeakPolarHBondContact O-CA 3.5Å
649I87.3Confident85.7Confident9 Ų969.4 Ų69.45%0.04639%0.389CS..EExtended strand (participates in β ladder)trans-118.2107.7173.3-55.9168.3000106.9M613 L621 S627 C628 W629 L652 L656 V679 L681M613-I649 HydrophobicContact CE-CD1 4.11Å; M613-I649 HydrophobicContact CE-CG2 4Å; M613-I649 HydrophobicContact SD-CD1 4.42Å; L621-I649 HydrophobicContact CD1-CG2 4.46Å; S627-I649 WeakPolarHBondContact CB-O 3.04Å; S627-I649 PolarHBondContact O-N 3.19Å; C628-I649 WeakPolarHBondContact O-CD1 3.36Å; W629-I649 HydrophobicContact CB-CD1 4.23Å; W629-I649 HydrophobicContact CB-CG1 4.47Å; I649-L652 HydrophobicContact CG2-CD2 3.58Å; I649-L656 HydrophobicContact CD1-CD2 4.14Å; I649-L656 HydrophobicContact CG1-CD2 4.28Å; I649-V679 HydrophobicContact CD1-CB 4.13Å; I649-V679 HydrophobicContact CD1-CG1 4.2Å; I649-L681 HydrophobicContact CB-CD2 4.38Å; I649-L681 HydrophobicContact CD1-CD2 3.68Å; I649-L681 HydrophobicContact CG2-CD2 4.09Å
650V85.3Confident86.2Confident130 Ų13069.5 Ų69.579%0.78839%0.39SS*.  trans-111.6-14.4-177.9-62.80000112.8
651D84.9Confident86.5Confident83 Ų8374.1 Ų74.144%0.44441%0.409SS..  trans-144.2138.2-176.7-174.27.7000109.9T653D651-T653 VanDerWaalsContact CG-OG1 3.23Å; D651-T653 WeakPolarHBondContact OD1-CB 3.45Å; D651-T653 VanDerWaalsContact OD1-CG2 3.24Å; D651-T653 WeakPolarHBondContact OD1-CG2 3.48Å; D651-T653 PolarHBondContact OD1-N 2.79Å; D651-T653 PolarHBondContact OD1-OG1 2.8Å; D651-T653 PolarHBondContact OD2-OG1 2.79Å
652L88.6Confident87.2Confident36 Ų3668.3 Ų68.319%0.18838%0.382CS..SBendtrans-113-0.9176.9-54.4-179.5000112.5M613 L615 L621 I649 Q654 L681M613-L652 HydrophobicContact CB-CD2 4.18Å; M613-L652 HydrophobicContact CE-CD2 3.76Å; L615-L652 HydrophobicContact CD1-CD1 3.59Å; L615-L652 HydrophobicContact CD2-CD1 4.22Å; L615-L652 HydrophobicContact CG-CD1 3.54Å; L621-L652 HydrophobicContact CD1-CD1 4.25Å; L621-L652 HydrophobicContact CD1-CD2 4.23Å; L621-L652 HydrophobicContact CD1-CG 3.91Å; L621-L652 HydrophobicContact CD2-CD1 4.1Å; L621-L652 HydrophobicContact CG-CD1 4.12Å; L621-L652 HydrophobicContact CG-CG 4.32Å; I649-L652 HydrophobicContact CG2-CD2 3.58Å; L652-Q654 PolarHBondContact O-N 2.88Å; L652-L681 HydrophobicContact CD2-CD2 4.42Å
653T83.8Confident87.7Confident109 Ų10962.2 Ų62.267%0.66935%0.352SS*.SBendtrans-69.1-21.7178.568.90000112.7D651D651-T653 VanDerWaalsContact CG-OG1 3.23Å; D651-T653 WeakPolarHBondContact OD1-CB 3.45Å; D651-T653 VanDerWaalsContact OD1-CG2 3.24Å; D651-T653 WeakPolarHBondContact OD1-CG2 3.48Å; D651-T653 PolarHBondContact OD1-N 2.79Å; D651-T653 PolarHBondContact OD1-OG1 2.8Å; D651-T653 PolarHBondContact OD2-OG1 2.79Å
654Q87.9Confident87.5Confident134 Ų13463.8 Ų63.863%0.62637%0.374SS*.SBendtrans-119.4150.3174.7-63-64.2-25.700110.6L652 L656L652-Q654 PolarHBondContact O-N 2.88Å; Q654-L656 PolarHBondContact O-N 3.28Å
655P90.5Very high87.1Confident46 Ų4663 Ų6330%0.29938%0.378SS..  trans-59.6135.8173.4-21.632.7000111.7L611 R657L611-P655 CarbonylContact O-C 3.55Å; L611-P655 WeakPolarHBondContact O-CA 3.3Å; P655-R657 PolarHBondContact O-N 2.84Å
656L93.8Very high86.2Confident25 Ų2562.4 Ų62.413%0.13137%0.372CS..EExtended strand (participates in β ladder)trans-66.8117.2169.3173.366.8000108.8S610 L611 M613 W629 I649 Q654 V658 V679S610-L656 CarbonylContact C-O 3.57Å; S610-L656 WeakPolarHBondContact CA-O 3.43Å; L611-L656 HydrophobicContact CB-CB 4.49Å; L611-L656 PolarHBondContact N-O 2.94Å; L611-L656 PolarHBondContact O-N 3.44Å; M613-L656 HydrophobicContact CE-CB 3.67Å; M613-L656 HydrophobicContact CE-CD2 4.04Å; M613-L656 HydrophobicContact CE-CG 4.46Å; W629-L656 HydrophobicContact CB-CD2 3.95Å; W629-L656 HydrophobicContact CG-CD1 4.37Å; W629-L656 HydrophobicContact CG-CD2 4Å; I649-L656 HydrophobicContact CD1-CD2 4.14Å; I649-L656 HydrophobicContact CG1-CD2 4.28Å; Q654-L656 PolarHBondContact O-N 3.28Å; L656-V658 HydrophobicContact CD1-CG2 4.25Å; L656-V658 HydrophobicContact CD2-CG2 4.26Å; L656-V658 HydrophobicContact CG-CG2 4.02Å; L656-V679 HydrophobicContact CD2-CG1 4.02Å
657R94.1Very high84.8Confident149 Ų14969.9 Ų69.956%0.56239%0.394SS*.EExtended strand (participates in β ladder)trans-106.3113.3177.8-62.2-175.177.6172.70.3110.3I608 L609 P655I608-R657 HydrophobicContact CG2-CB 4.25Å; L609-R657 WeakPolarHBondContact O-CA 3.37Å; P655-R657 PolarHBondContact O-N 2.84Å
658V92.5Very high83.3Confident3 Ų377.9 Ų77.92%0.01843%0.425CS..EExtended strand (participates in β ladder)trans-115.3123.7176.8178.10000108.8I608 L609 W629 L631 L656 L677I608-V658 CarbonylContact C-O 3.48Å; I608-V658 WeakPolarHBondContact CA-O 3.33Å; L609-V658 PolarHBondContact N-O 2.84Å; L609-V658 PolarHBondContact O-N 3.23Å; W629-V658 HydrophobicContact CD2-CG2 3.69Å; W629-V658 HydrophobicContact CE3-CB 4.5Å; W629-V658 HydrophobicContact CE3-CG1 3.93Å; W629-V658 HydrophobicContact CE3-CG2 3.7Å; W629-V658 HydrophobicContact CG-CG2 4.32Å; W629-V658 HydrophobicContact CH2-CB 4.47Å; W629-V658 HydrophobicContact CH2-CG1 3.7Å; W629-V658 HydrophobicContact CH2-CG2 4.06Å; W629-V658 HydrophobicContact CZ2-CG1 4.46Å; W629-V658 HydrophobicContact CZ2-CG2 4.04Å; W629-V658 HydrophobicContact CZ3-CB 4.31Å; W629-V658 HydrophobicContact CZ3-CG1 3.39Å; W629-V658 HydrophobicContact CZ3-CG2 3.9Å; L631-V658 HydrophobicContact CD1-CG1 4.26Å; L631-V658 HydrophobicContact CD2-CG1 3.98Å; L656-V658 HydrophobicContact CD1-CG2 4.25Å; L656-V658 HydrophobicContact CD2-CG2 4.26Å; L656-V658 HydrophobicContact CG-CG2 4.02Å; V658-L677 HydrophobicContact CB-CD1 4.38Å; V658-L677 HydrophobicContact CG1-CD1 4.42Å; V658-L677 HydrophobicContact CG2-CD1 3.93Å
659S91.7Very high81.6Confident69 Ų6978.5 Ų78.548%0.48343%0.43SS..EExtended strand (participates in β ladder)trans-107.1138.5-177.358.50000112.2V607V607-S659 CarbonylContact O-C 3.54Å; V607-S659 VanDerWaalsContact O-CA 3.32Å; V607-S659 WeakPolarHBondContact O-CA 3.29Å
660A89.9Confident80.3Confident4 Ų480.4 Ų80.43%0.03344%0.44CS..EExtended strand (participates in β ladder)trans-126.1118.2167.400000110V607 L631 L675V607-A660 PolarHBondContact N-O 2.88Å; V607-A660 PolarHBondContact O-N 3.41Å; L631-A660 HydrophobicContact CD2-CB 4.11Å; A660-L675 HydrophobicContact CB-CD1 4.44Å; A660-L675 HydrophobicContact CB-CD2 3.79Å
661K88.9Confident79.3Confident125 Ų12576.7 Ų76.754%0.54343%0.428SS..EExtended strand (participates in β ladder)trans-82.7125.2175.8-170.8172.4-176.7176.50110.3Q643Q643-K661 PolarHBondContact NE2-O 2.86Å
662L85.9Confident78.8Confident3 Ų377.9 Ų77.92%0.01643%0.434CS..PPolyproline II helixtrans-75.6138.8175.3-59.4-178.8000110A601 G604 Q605 V607 L639 L702 I704A601-L662 HydrophobicContact CB-CD1 3.51Å; G604-L662 VanDerWaalsContact CA-O 3.23Å; G604-L662 WeakPolarHBondContact CA-O 3.19Å; G604-L662 PolarHBondContact N-O 3.17Å; Q605-L662 WeakPolarHBondContact O-CB 3.28Å; Q605-L662 WeakPolarHBondContact O-CG 3.28Å; Q605-L662 PolarHBondContact O-N 3.41Å; V607-L662 HydrophobicContact CG2-CD1 4.13Å; V607-L662 HydrophobicContact CG2-CD2 4.46Å; V607-L662 HydrophobicContact CG2-CG 4.22Å; L639-L662 HydrophobicContact CD2-CD2 3.63Å; L662-L702 HydrophobicContact CD2-CD1 4.1Å; L662-I704 HydrophobicContact CD1-CD1 4.27Å; L662-I704 HydrophobicContact CD1-CG1 4.15Å; L662-I704 HydrophobicContact CD1-CG2 4.32Å; L662-I704 HydrophobicContact CD2-CD1 4Å
663P81.4Confident78.7Confident44 Ų4476.2 Ų76.229%0.28643%0.426SS..PPolyproline II helixtrans-56.1150.1173.8-28.738.2000112.9A603 G604 W638 A665 V666A603-P663 CarbonylContact C-O 3.56Å; A603-P663 WeakPolarHBondContact CA-O 3.47Å; A603-P663 WeakPolarHBondContact CB-O 3.37Å; G604-P663 PolarHBondContact N-O 2.96Å; W638-P663 HydrophobicContact CE3-CG 3.76Å; W638-P663 HydrophobicContact CZ3-CG 3.58Å; P663-A665 PolarHBondContact O-N 2.95Å; P663-V666 HydrophobicContact CB-CG2 4.46Å
664A77.1Confident78.9Confident87 Ų8774.3 Ų74.372%0.71941%0.411SS*.SBendtrans-68.8-16.3-179.600000113.6
665A70.6Confident79Confident89 Ų8968 Ų6874%0.73638%0.382SS*.  trans-135.5118.6174.100000108.9P663P663-A665 PolarHBondContact O-N 2.95Å
666V67.2Low79.1Confident23 Ų2369.9 Ų69.914%0.13938%0.383CS..  trans-119.1131.5174.2-1770000106.9A603 W638 P663 D670 I704A603-V666 HydrophobicContact CB-CG2 4.28Å; W638-V666 HydrophobicContact CH2-CG1 3.95Å; W638-V666 HydrophobicContact CH2-CG2 4.28Å; W638-V666 HydrophobicContact CZ3-CG2 4.32Å; P663-V666 HydrophobicContact CB-CG2 4.46Å; V666-D670 HydrophobicContact CG1-CB 4.21Å; V666-I704 HydrophobicContact CB-CG2 4.23Å; V666-I704 HydrophobicContact CG1-CG2 4.3Å; V666-I704 HydrophobicContact CG2-CG2 4.06Å
667R62.2Low79.2Confident192 Ų19268.7 Ų68.773%0.72538%0.377SS*.  trans-81.9143.5-179.2-59.5176.4177.4176.71.2108.5S669 D670R667-S669 WeakPolarHBondContact CB-OG 3.14Å; R667-S669 PolarHBondContact O-N 2.9Å; R667-D670 WeakPolarHBondContact CB-OD2 3.45Å; R667-D670 PolarHBondContact N-OD2 2.83Å; R667-D670 WeakPolarHBondContact O-CB 3.4Å; R667-D670 PolarHBondContact O-N 2.92Å
668E56.6Low79.2Confident192 Ų19262 Ų6290%0.89735%0.353SS*.G310 helixtrans-58.2-17.5174.8-71.9-177.116500113.1D670E668-D670 VanDerWaalsContact C-N 3.34Å
669S53.9Low79.3Confident97 Ų9761.9 Ų61.968%0.67835%0.352SS*.G310 helixtrans-76.1-11.1175.156.10000115.3R667 G671R667-S669 WeakPolarHBondContact CB-OG 3.14Å; R667-S669 PolarHBondContact O-N 2.9Å; S669-G671 VanDerWaalsContact C-N 3.29Å; S669-G671 PolarHBondContact O-N 3.33Å
670D59.5Low79.4Confident49 Ų4959.1 Ų59.126%0.26233%0.331SS..G310 helixtrans-85.61.9-168.1-58.1-20.4000113.4W638 V666 R667 E668W638-D670 HydrophobicContact CZ2-CB 4.15Å; V666-D670 HydrophobicContact CG1-CB 4.21Å; R667-D670 WeakPolarHBondContact CB-OD2 3.45Å; R667-D670 PolarHBondContact N-OD2 2.83Å; R667-D670 WeakPolarHBondContact O-CB 3.4Å; R667-D670 PolarHBondContact O-N 2.92Å; E668-D670 VanDerWaalsContact C-N 3.34Å
671G63.2Low79.6Confident51 Ų5159 Ų5953%0.52633%0.33SS..  trans69.3-171.3176.500000114.3S669 P673S669-G671 VanDerWaalsContact C-N 3.29Å; S669-G671 PolarHBondContact O-N 3.33Å; G671-P673 VanDerWaalsContact O-CD 3.27Å; G671-P673 WeakPolarHBondContact O-CD 3.33Å
672N76.1Confident79.7Confident109 Ų10955.3 Ų55.358%0.58331%0.314SS*.  trans-96.499.3169.8-76-24.4000107.7L702N672-L702 CarbonylContact C-O 3.5Å; N672-L702 WeakPolarHBondContact CA-O 3.48Å; N672-L702 VanDerWaalsContact CB-O 3.23Å; N672-L702 WeakPolarHBondContact CB-O 3.46Å
673P85.9Confident79.9Confident1 Ų155.9 Ų55.91%0.00632%0.316CS..  trans-77.5153.1-173.632.1-36.1000112N636 L639 G671 L702 I704N636-P673 HydrophobicContact CB-CB 3.77Å; N636-P673 VanDerWaalsContact CG-CB 3.46Å; L639-P673 HydrophobicContact CD1-CB 3.54Å; L639-P673 HydrophobicContact CD1-CG 3.66Å; G671-P673 VanDerWaalsContact O-CD 3.27Å; G671-P673 WeakPolarHBondContact O-CD 3.33Å; P673-L702 HydrophobicContact CG-CB 4.2Å; P673-L702 HydrophobicContact CG-CD1 4.37Å; P673-L702 WeakPolarHBondContact O-CB 3.43Å; P673-L702 PolarHBondContact O-N 2.7Å; P673-I704 HydrophobicContact CG-CD1 3.71Å; P673-I704 HydrophobicContact CG-CG1 4.47Å
674D86.9Confident80.2Confident69 Ų6954.5 Ų54.537%0.36931%0.307SS..EExtended strand (participates in β ladder)trans-104.5125.8176.7-76.5-19.4000110.8P701D674-P701 WeakPolarHBondContact OD1-CA 3.41Å; D674-P701 VanDerWaalsContact OD1-CB 3.3Å; D674-P701 WeakPolarHBondContact OD1-CB 3.37Å
675L91.2Very high80.7Confident2 Ų254.2 Ų54.21%0.0129%0.293CS..EExtended strand (participates in β ladder)trans-99117.2173-16870.5000109.6L609 L631 A633 L640 A660 Q700 L702L609-L675 HydrophobicContact CD1-CD2 3.99Å; L609-L675 HydrophobicContact CG-CD2 4.43Å; L631-L675 HydrophobicContact CD1-CD1 3.94Å; L631-L675 HydrophobicContact CD1-CD2 3.95Å; L631-L675 HydrophobicContact CD1-CG 3.64Å; L631-L675 HydrophobicContact CD2-CD1 3.83Å; L631-L675 HydrophobicContact CD2-CD2 4.13Å; L631-L675 HydrophobicContact CD2-CG 4.22Å; L631-L675 HydrophobicContact CG-CD1 3.65Å; L631-L675 HydrophobicContact CG-CD2 4.36Å; L631-L675 HydrophobicContact CG-CG 3.96Å; A633-L675 HydrophobicContact CB-CD1 4.46Å; L640-L675 HydrophobicContact CD2-CD1 3.85Å; A660-L675 HydrophobicContact CB-CD1 4.44Å; A660-L675 HydrophobicContact CB-CD2 3.79Å; L675-Q700 HydrophobicContact CB-CB 4.4Å; L675-Q700 PolarHBondContact N-O 2.93Å; L675-Q700 WeakPolarHBondContact O-CB 3.31Å; L675-Q700 PolarHBondContact O-N 2.93Å; L675-L702 HydrophobicContact CB-CD1 4.3Å
676R92.9Very high81.2Confident85 Ų8556 Ų5632%0.32129%0.286SS..EExtended strand (participates in β ladder)trans-108.4111.7-175.6-176.7-176.2-65.7153.93.5111.5L631 S632 E634 S697 F698L631-R676 CarbonylContact C-O 3.58Å; L631-R676 WeakPolarHBondContact CA-O 3.41Å; S632-R676 PolarHBondContact N-O 2.97Å; S632-R676 PolarHBondContact O-N 3Å; S632-R676 WeakPolarHBondContact OG-CB 3.26Å; S632-R676 PolarHBondContact OG-O 3.01Å; E634-R676 IonicContact OE2-CZ 2.68Å; E634-R676 IonicContact OE2-NH1 3.89Å; E634-R676 PolarHBondContact OE2-NH1 2.86Å; E634-R676 IonicContact OE2-NH2 3.16Å; R676-S697 WeakPolarHBondContact CD-OG 3.39Å; R676-S697 VanDerWaalsContact CG-OG 3.24Å; R676-S697 WeakPolarHBondContact CG-OG 3.46Å; R676-F698 CarbonylContact C-O 3.58Å; R676-F698 VanDerWaalsContact CA-O 3.28Å; R676-F698 WeakPolarHBondContact CA-O 3.41Å
677L94.9Very high81.3Confident0 Ų064.1 Ų64.10%032%0.322CS..EExtended strand (participates in β ladder)trans-90.9120.6171.7177.764.4000109.7L609 L611 W629 A630 L631 V658 V679 S697 F698 F717L609-L677 HydrophobicContact CB-CD2 4.28Å; L609-L677 HydrophobicContact CD1-CB 3.75Å; L609-L677 HydrophobicContact CD1-CD2 4.25Å; L611-L677 HydrophobicContact CB-CD2 4.38Å; L611-L677 HydrophobicContact CD2-CD2 4.23Å; W629-L677 HydrophobicContact CB-CD1 4.21Å; W629-L677 HydrophobicContact CE3-CD1 3.98Å; A630-L677 CarbonylContact O-C 3.56Å; L631-L677 HydrophobicContact CD1-CB 4.13Å; L631-L677 HydrophobicContact CD1-CD1 4.35Å; V658-L677 HydrophobicContact CB-CD1 4.38Å; V658-L677 HydrophobicContact CG1-CD1 4.42Å; V658-L677 HydrophobicContact CG2-CD1 3.93Å; L677-V679 HydrophobicContact CG-CG1 4.32Å; L677-S697 CarbonylContact O-C 3.49Å; L677-S697 WeakPolarHBondContact O-CA 3.49Å; L677-F698 PolarHBondContact N-O 3.23Å; L677-F698 WeakPolarHBondContact O-CD2 3.18Å; L677-F698 PolarHBondContact O-N 2.87Å; L677-F717 HydrophobicContact CD2-CZ 4.09Å
678S95.1Very high81.3Confident9 Ų957.1 Ų57.16%0.06331%0.311CS..EExtended strand (participates in β ladder)trans-114141.2174.2-58.70000109.9W629 A630 W680 A696 S697W629-S678 CarbonylContact C-O 3.59Å; W629-S678 WeakPolarHBondContact CA-O 3.32Å; A630-S678 PolarHBondContact N-O 3.4Å; A630-S678 PolarHBondContact O-N 2.84Å; S678-W680 WeakPolarHBondContact O-CZ3 3.48Å; S678-A696 CarbonylContact C-O 3.37Å; S678-A696 WeakPolarHBondContact CA-O 3.43Å; S678-S697 PolarHBondContact OG-OG 3.34Å
679V94.9Very high81.7Confident0 Ų058.3 Ų58.30%031%0.313CS..EExtended strand (participates in β ladder)trans-133.4144.1-179-60.30000110.1L611 M613 C628 W629 I649 L656 L677 A695 A696 F698 F721L611-V679 HydrophobicContact CD2-CG1 3.97Å; L611-V679 HydrophobicContact CD2-CG2 4.39Å; M613-V679 HydrophobicContact SD-CG2 4.43Å; C628-V679 CarbonylContact O-C 3.18Å; C628-V679 WeakPolarHBondContact O-CA 3.36Å; W629-V679 HydrophobicContact CB-CG1 3.86Å; I649-V679 HydrophobicContact CD1-CB 4.13Å; I649-V679 HydrophobicContact CD1-CG1 4.2Å; L656-V679 HydrophobicContact CD2-CG1 4.02Å; L677-V679 HydrophobicContact CG-CG1 4.32Å; V679-A695 CarbonylContact O-C 3.57Å; V679-A695 WeakPolarHBondContact O-CA 3.43Å; V679-A695 VanDerWaalsContact O-CB 3.31Å; V679-A695 WeakPolarHBondContact O-CB 3.36Å; V679-A696 HydrophobicContact CG2-CB 4.11Å; V679-A696 PolarHBondContact N-O 3.07Å; V679-A696 PolarHBondContact O-N 3.29Å; V679-F698 HydrophobicContact CG2-CE2 4.11Å; V679-F721 HydrophobicContact CG2-CE1 4.22Å; V679-F721 HydrophobicContact CG2-CE2 4.41Å; V679-F721 HydrophobicContact CG2-CZ 3.5Å; V679-F721 VanDerWaalsContact CG2-CZ 3.5Å
680W93.8Very high82.9Confident11 Ų1156.3 Ų56.34%0.04230%0.302CS..EExtended strand (participates in β ladder)trans-126.8117176-62.3-102.3000108.1V584 P585 L587 S627 C628 A630 S678 F682 K694 A695V584-W680 HydrophobicContact CB-CH2 4.41Å; V584-W680 HydrophobicContact CG1-CD2 4.16Å; V584-W680 HydrophobicContact CG1-CE3 3.67Å; V584-W680 HydrophobicContact CG1-CH2 3.15Å; V584-W680 HydrophobicContact CG1-CZ2 3.64Å; V584-W680 HydrophobicContact CG1-CZ3 3.16Å; P585-W680 HydrophobicContact CG-CG 4.45Å; P585-W680 VanDerWaalsContact O-CE2 3.24Å; P585-W680 WeakPolarHBondContact O-CZ2 3.34Å; P585-W680 PolarHBondContact O-NE1 3.22Å; L587-W680 HydrophobicContact CD1-CH2 4.22Å; L587-W680 HydrophobicContact CD1-CZ2 3.68Å; S627-W680 CarbonylContact C-O 3.57Å; S627-W680 VanDerWaalsContact CA-O 3.23Å; S627-W680 WeakPolarHBondContact CA-O 3.26Å; S627-W680 VanDerWaalsContact CB-O 3.29Å; S627-W680 WeakPolarHBondContact CB-O 3.47Å; C628-W680 PolarHBondContact N-O 2.79Å; C628-W680 PolarHBondContact O-N 2.81Å; A630-W680 HydrophobicContact CB-CH2 4.02Å; A630-W680 HydrophobicContact CB-CZ3 3.75Å; S678-W680 WeakPolarHBondContact O-CZ3 3.48Å; W680-F682 HydrophobicContact CB-CE2 4.19Å; W680-K694 CarbonylContact C-O 3.41Å; W680-K694 WeakPolarHBondContact CA-O 3.48Å; W680-A695 HydrophobicContact CG-CB 4.2Å
681L92.3Very high84.1Confident0 Ų057.5 Ų57.50%031%0.313CS..EExtended strand (participates in β ladder)trans-109126.2176.9-59.5-173.1000109.6M613 L615 L621 S627 I649 L652 Y683 M693 K694 F721M613-L681 HydrophobicContact SD-CD1 4.26Å; M613-L681 HydrophobicContact SD-CD2 4.35Å; L615-L681 HydrophobicContact CD2-CD1 3.84Å; L621-L681 HydrophobicContact CD2-CD2 4.45Å; S627-L681 WeakPolarHBondContact OG-CA 3.43Å; I649-L681 HydrophobicContact CB-CD2 4.38Å; I649-L681 HydrophobicContact CD1-CD2 3.68Å; I649-L681 HydrophobicContact CG2-CD2 4.09Å; L652-L681 HydrophobicContact CD2-CD2 4.42Å; L681-Y683 HydrophobicContact CB-CD1 4.19Å; L681-M693 CarbonylContact O-C 3.6Å; L681-M693 WeakPolarHBondContact O-CA 3.35Å; L681-K694 PolarHBondContact N-O 3.3Å; L681-K694 PolarHBondContact O-N 3.44Å; L681-F721 HydrophobicContact CD1-CD1 4.36Å; L681-F721 HydrophobicContact CD1-CD2 3.4Å; L681-F721 HydrophobicContact CD1-CE1 4.45Å; L681-F721 HydrophobicContact CD1-CE2 3.53Å; L681-F721 HydrophobicContact CD1-CG 3.85Å; L681-F721 HydrophobicContact CD1-CZ 4.08Å; L681-F721 HydrophobicContact CG-CD2 4.47Å; L681-F721 HydrophobicContact CG-CE2 4.31Å; L681-F721 HydrophobicContact CG-CZ 4.41Å
682F91.1Very high85.2Confident49 Ų4958.4 Ų58.422%0.21531%0.309CS..EExtended strand (participates in β ladder)trans-108.5119.8170.2-62-97.9000107.7L621 T622 A625 P626 S627 W680 M693L621-F682 WeakPolarHBondContact CA-O 3.39Å; T622-F682 HydrophobicContact CG2-CB 3.75Å; T622-F682 PolarHBondContact N-O 3.49Å; A625-F682 HydrophobicContact CB-CB 4.02Å; A625-F682 HydrophobicContact CB-CD1 3.78Å; A625-F682 HydrophobicContact CB-CE1 4.36Å; A625-F682 HydrophobicContact CB-CG 3.87Å; A625-F682 VanDerWaalsContact O-CB 3.29Å; A625-F682 WeakPolarHBondContact O-CB 3.49Å; P626-F682 WeakPolarHBondContact O-CD2 3.37Å; S627-F682 PolarHBondContact OG-N 3.37Å; S627-F682 PolarHBondContact OG-O 2.83Å; W680-F682 HydrophobicContact CB-CE2 4.19Å; F682-M693 HydrophobicContact CD1-CB 3.65Å; F682-M693 HydrophobicContact CD1-CG 3.72Å; F682-M693 HydrophobicContact CD2-CG 4.39Å; F682-M693 HydrophobicContact CE1-CB 3.68Å; F682-M693 HydrophobicContact CE1-CG 3.43Å; F682-M693 VanDerWaalsContact CE1-CG 3.43Å; F682-M693 HydrophobicContact CE2-CG 4.14Å; F682-M693 HydrophobicContact CG-CB 4.37Å; F682-M693 HydrophobicContact CG-CG 4.2Å; F682-M693 HydrophobicContact CZ-CB 4.41Å; F682-M693 HydrophobicContact CZ-CG 3.65Å
683Y91Very high85.8Confident15 Ų1556.7 Ų56.76%0.05930%0.298CS..EExtended strand (participates in β ladder)trans-142.3150.7-177.857.2-92.8000111.2L615 V619 K620 L681 C691 T692 K694L615-Y683 HydrophobicContact CD1-CD1 4.49Å; L615-Y683 HydrophobicContact CD1-CG 4.2Å; L615-Y683 HydrophobicContact CD2-CD1 3.58Å; L615-Y683 HydrophobicContact CD2-CE1 3.86Å; L615-Y683 HydrophobicContact CD2-CG 4.01Å; V619-Y683 HydrophobicContact CB-CD2 3.77Å; V619-Y683 HydrophobicContact CB-CE2 4.45Å; V619-Y683 HydrophobicContact CG1-CD2 3.94Å; V619-Y683 HydrophobicContact CG1-CE2 4.3Å; V619-Y683 HydrophobicContact CG2-CD2 3.76Å; V619-Y683 HydrophobicContact CG2-CE2 4.16Å; V619-Y683 HydrophobicContact CG2-CG 4.48Å; K620-Y683 CarbonylContact O-C 3.56Å; K620-Y683 WeakPolarHBondContact O-CA 3.35Å; K620-Y683 WeakPolarHBondContact O-CB 2.96Å; L681-Y683 HydrophobicContact CB-CD1 4.19Å; Y683-C691 WeakPolarHBondContact O-CA 3.48Å; Y683-T692 PolarHBondContact N-O 3.33Å; Y683-T692 PolarHBondContact O-N 2.63Å; Y683-K694 HydrophobicContact CE1-CB 4.09Å; Y683-K694 HydrophobicContact CE1-CG 3.81Å; Y683-K694 WeakPolarHBondContact OH-CG 3.45Å
684C88.6Confident86Confident15 Ų1560.9 Ų60.910%0.10132%0.316CS..EExtended strand (participates in β ladder)trans-124.4154.9-179.5-48.80000110.4V619 K620 T622 A690 C691V619-C684 CarbonylContact C-O 3.53Å; V619-C684 VanDerWaalsContact CA-O 3.23Å; V619-C684 WeakPolarHBondContact CA-O 3.43Å; V619-C684 WeakPolarHBondContact CB-O 3.33Å; K620-C684 PolarHBondContact N-O 2.95Å; K620-C684 PolarHBondContact O-N 2.84Å; T622-C684 VanDerWaalsContact CB-SG 3.51Å; C684-A690 WeakPolarHBondContact CA-O 3.15Å; C684-C691 HydrophobicContact CB-CB 4.09Å; C684-C691 WeakPolarHBondContact CB-SG 3.39Å; C684-C691 WeakPolarHBondContact SG-CB 3.49Å; C684-C691 CovalentContact SG-SG 2.04Å; C684-C691 PolarHBondContact SG-SG 3.07Å
685L86.3Confident86.3Confident81 Ų8158 Ų5842%0.42430%0.302SS..EExtended strand (participates in β ladder)trans-60135.9170.6-69.1168.8000110G618 V619 E687 A690G618-L685 WeakPolarHBondContact O-CA 3.49Å; V619-L685 HydrophobicContact CG1-CD2 3.69Å; V619-L685 HydrophobicContact CG1-CG 4.31Å; L685-E687 PolarHBondContact O-N 2.88Å; L685-A690 HydrophobicContact CD1-CB 4.09Å; L685-A690 PolarHBondContact N-O 3.22Å
686E80.8Confident86.5Confident126 Ų12657.9 Ų57.959%0.58930%0.302SS*.THydrogen-bonded Turntrans-63-32.5176.8-69.6-177.3155.700111.6G618 K620G618-E686 PolarHBondContact O-N 3.22Å; K620-E686 HydrophobicContact CB-CG 4.35Å; K620-E686 HydrophobicContact CD-CG 4.45Å; K620-E686 HydrophobicContact CG-CG 4.2Å
687E69.8Low86.6Confident193 Ų19354.2 Ų54.290%0.90229%0.289SS*.THydrogen-bonded Turntrans-115.169.3173.6-64.1-172.3168.700110.8L685L685-E687 PolarHBondContact O-N 2.88Å
688G61.9Low86.7Confident46 Ų4654.3 Ų54.347%0.47429%0.29SS..SBendtrans169.5171173.500000115
689K65.7Low86.6Confident216 Ų21654.3 Ų54.394%0.93929%0.289SS*.SBendtrans-97.211.1173.9-67.1-167.5177.1-170.60113.8
690A78.1Confident86.6Confident56 Ų5654.3 Ų54.346%0.46329%0.289SS..  trans-89.6116.6-179.200000110.2C684 L685C684-A690 WeakPolarHBondContact CA-O 3.15Å; L685-A690 HydrophobicContact CD1-CB 4.09Å; L685-A690 PolarHBondContact N-O 3.22Å
691C84.6Confident86.6Confident73 Ų7355.1 Ų55.149%0.49330%0.296SS..EExtended strand (participates in β ladder)trans-109.9142.2175.8-600000110.1Y683 C684Y683-C691 WeakPolarHBondContact O-CA 3.48Å; C684-C691 HydrophobicContact CB-CB 4.09Å; C684-C691 WeakPolarHBondContact CB-SG 3.39Å; C684-C691 WeakPolarHBondContact SG-CB 3.49Å; C684-C691 CovalentContact SG-SG 2.04Å; C684-C691 PolarHBondContact SG-SG 3.07Å
692T86.3Confident86.5Confident70 Ų7055.2 Ų55.243%0.42930%0.297SS..EExtended strand (participates in β ladder)trans-128144179.2-60.80000109.5Y683 K694Y683-T692 PolarHBondContact N-O 3.33Å; Y683-T692 PolarHBondContact O-N 2.63Å; T692-K694 HydrophobicContact CG2-CG 4.42Å
693M88.8Confident86.4Confident74 Ų7456.8 Ų56.837%0.36531%0.305SS..EExtended strand (participates in β ladder)trans-108.1132.3168-179.3-84.7-70.400109.8P588 L681 F682 A695P588-M693 HydrophobicContact CG-CE 3.7Å; P588-M693 HydrophobicContact CG-SD 4.1Å; L681-M693 CarbonylContact O-C 3.6Å; L681-M693 WeakPolarHBondContact O-CA 3.35Å; F682-M693 HydrophobicContact CD1-CB 3.65Å; F682-M693 HydrophobicContact CD1-CG 3.72Å; F682-M693 HydrophobicContact CD2-CG 4.39Å; F682-M693 HydrophobicContact CE1-CB 3.68Å; F682-M693 HydrophobicContact CE1-CG 3.43Å; F682-M693 VanDerWaalsContact CE1-CG 3.43Å; F682-M693 HydrophobicContact CE2-CG 4.14Å; F682-M693 HydrophobicContact CG-CB 4.37Å; F682-M693 HydrophobicContact CG-CG 4.2Å; F682-M693 HydrophobicContact CZ-CB 4.41Å; F682-M693 HydrophobicContact CZ-CG 3.65Å; M693-A695 HydrophobicContact SD-CB 4.4Å
694K91.4Very high86.2Confident88 Ų8857.3 Ų57.338%0.38331%0.308SS..EExtended strand (participates in β ladder)trans-124.4154.1169.4-68.7-70.6-169.9161.20110.1W680 L681 Y683 T692 F721W680-K694 CarbonylContact C-O 3.41Å; W680-K694 WeakPolarHBondContact CA-O 3.48Å; L681-K694 PolarHBondContact N-O 3.3Å; L681-K694 PolarHBondContact O-N 3.44Å; Y683-K694 HydrophobicContact CE1-CB 4.09Å; Y683-K694 HydrophobicContact CE1-CG 3.81Å; Y683-K694 WeakPolarHBondContact OH-CG 3.45Å; T692-K694 HydrophobicContact CG2-CG 4.42Å; K694-F721 HydrophobicContact CB-CD1 3.72Å; K694-F721 HydrophobicContact CB-CE1 4.48Å
695A93.1Very high85.8Confident8 Ų860.5 Ų60.57%0.06632%0.324CS..EExtended strand (participates in β ladder)trans-139.1151.2174.600000111P588 A591 A592 V679 W680 M693P588-A695 HydrophobicContact CG-CB 4.36Å; A591-A695 VanDerWaalsContact CA-O 3.24Å; A591-A695 WeakPolarHBondContact CA-O 2.87Å; A591-A695 HydrophobicContact CB-CB 3.95Å; A591-A695 VanDerWaalsContact CB-O 3.31Å; A591-A695 WeakPolarHBondContact CB-O 3.33Å; A592-A695 PolarHBondContact N-O 3.13Å; V679-A695 CarbonylContact O-C 3.57Å; V679-A695 WeakPolarHBondContact O-CA 3.43Å; V679-A695 VanDerWaalsContact O-CB 3.31Å; V679-A695 WeakPolarHBondContact O-CB 3.36Å; W680-A695 HydrophobicContact CG-CB 4.2Å; M693-A695 HydrophobicContact SD-CB 4.4Å
696A94.9Very high85.1Confident1 Ų159.7 Ų59.71%0.00833%0.329CS..EExtended strand (participates in β ladder)trans-139.2153.4172.200000110.1A592 S678 V679 F698 F721A592-A696 HydrophobicContact CB-CB 4.3Å; A592-A696 CarbonylContact O-C 3.51Å; A592-A696 VanDerWaalsContact O-CA 3.27Å; A592-A696 WeakPolarHBondContact O-CA 3.41Å; S678-A696 CarbonylContact C-O 3.37Å; S678-A696 WeakPolarHBondContact CA-O 3.43Å; V679-A696 HydrophobicContact CG2-CB 4.11Å; V679-A696 PolarHBondContact N-O 3.07Å; V679-A696 PolarHBondContact O-N 3.29Å; A696-F698 HydrophobicContact CB-CE2 3.78Å; A696-F698 HydrophobicContact CB-CZ 3.8Å; A696-F721 HydrophobicContact CB-CE1 3.55Å; A696-F721 HydrophobicContact CB-CZ 3.67Å
697S95.1Very high84.8Confident8 Ų857.6 Ų57.66%0.05633%0.328CS..EExtended strand (participates in β ladder)trans-132.7136.2176.7-164.90000109.7A592 R593 K594 R676 L677 S678A592-S697 PolarHBondContact O-N 2.94Å; R593-S697 CarbonylContact C-O 3.6Å; R593-S697 WeakPolarHBondContact CA-O 3.42Å; K594-S697 PolarHBondContact N-O 2.81Å; R676-S697 WeakPolarHBondContact CD-OG 3.39Å; R676-S697 VanDerWaalsContact CG-OG 3.24Å; R676-S697 WeakPolarHBondContact CG-OG 3.46Å; L677-S697 CarbonylContact O-C 3.49Å; L677-S697 WeakPolarHBondContact O-CA 3.49Å; S678-S697 PolarHBondContact OG-OG 3.34Å
698F96.1Very high84.8Confident2 Ų253.9 Ų53.91%0.00932%0.321CS..EExtended strand (participates in β ladder)trans-125.2117.1-175.1-52.8-92000108.5K594 L596 L611 R676 L677 V679 A696 F717 H719K594-F698 HydrophobicContact CB-CD1 4.02Å; K594-F698 HydrophobicContact CB-CE1 4.46Å; K594-F698 HydrophobicContact CD-CD1 4.37Å; K594-F698 HydrophobicContact CD-CE1 4.02Å; K594-F698 CarbonylContact O-C 3.55Å; K594-F698 VanDerWaalsContact O-CA 3.26Å; K594-F698 WeakPolarHBondContact O-CA 3.49Å; L596-F698 HydrophobicContact CD1-CB 4.2Å; L596-F698 HydrophobicContact CG-CB 4.46Å; L611-F698 HydrophobicContact CD1-CE1 4.42Å; L611-F698 HydrophobicContact CD1-CE2 4.32Å; L611-F698 HydrophobicContact CD1-CZ 3.98Å; L611-F698 HydrophobicContact CD2-CD2 4.25Å; L611-F698 HydrophobicContact CD2-CE2 3.62Å; L611-F698 HydrophobicContact CD2-CZ 4.09Å; R676-F698 CarbonylContact C-O 3.58Å; R676-F698 VanDerWaalsContact CA-O 3.28Å; R676-F698 WeakPolarHBondContact CA-O 3.41Å; L677-F698 PolarHBondContact N-O 3.23Å; L677-F698 WeakPolarHBondContact O-CD2 3.18Å; L677-F698 PolarHBondContact O-N 2.87Å; V679-F698 HydrophobicContact CG2-CE2 4.11Å; A696-F698 HydrophobicContact CB-CE2 3.78Å; A696-F698 HydrophobicContact CB-CZ 3.8Å; F698-F717 HydrophobicContact CB-CE2 3.97Å; F698-F717 HydrophobicContact CB-CZ 4.27Å; F698-F717 AromaticContact CD1-CD2 3.87Å; F698-F717 HydrophobicContact CD1-CD2 3.87Å; F698-F717 AromaticContact CD1-CE2 3.54Å; F698-F717 HydrophobicContact CD1-CE2 3.54Å; F698-F717 AromaticContact CD2-CE2 3.93Å; F698-F717 HydrophobicContact CD2-CE2 3.93Å; F698-F717 HydrophobicContact CE1-CD2 4.06Å; F698-F717 AromaticContact CE1-CE2 3.93Å; F698-F717 HydrophobicContact CE1-CE2 3.93Å; F698-F717 HydrophobicContact CE2-CE2 4.31Å; F698-F717 HydrophobicContact CG-CD2 4.32Å; F698-F717 AromaticContact CG-CE2 3.54Å; F698-F717 HydrophobicContact CG-CE2 3.54Å; F698-F717 HydrophobicContact CG-CZ 4.27Å; F698-F717 HydrophobicContact CZ-CE2 4.32Å; F698-H719 HydrophobicContact CE1-CB 3.93Å; F698-H719 AromaticContact CE1-ND1 3.52Å; F698-H719 HydrophobicContact CZ-CB 3.56Å; F698-H719 AromaticContact CZ-CG 3.61Å; F698-H719 AromaticContact CZ-ND1 3.46Å; F698-H719 WeakPolarHBondContact CZ-ND1 3.42Å
699S94Very high85.2Confident8 Ų852.4 Ų52.46%0.05631%0.306CS..EExtended strand (participates in β ladder)trans-91.4120.9175.5-151.70000109.1K594 D595 L596 P701K594-S699 PolarHBondContact O-N 3.11Å; D595-S699 WeakPolarHBondContact OD1-CB 3.37Å; L596-S699 WeakPolarHBondContact CB-O 3.33Å; L596-S699 PolarHBondContact N-O 3.44Å; S699-P701 WeakPolarHBondContact O-CD 3.43Å
700Q95.1Very high85.2Confident0 Ų049.9 Ų49.90%030%0.302CS..EExtended strand (participates in β ladder)trans-108.6103.3175.2178.358.363.300109.7L596 P597 V599 L609 L675 L702L596-Q700 VanDerWaalsContact CB-OE1 3.3Å; L596-Q700 HydrophobicContact CD1-CB 4.28Å; P597-Q700 PolarHBondContact O-NE2 3.3Å; V599-Q700 HydrophobicContact CG1-CG 4.06Å; L609-Q700 HydrophobicContact CD2-CB 4.04Å; L609-Q700 HydrophobicContact CD2-CG 3.92Å; L675-Q700 HydrophobicContact CB-CB 4.4Å; L675-Q700 PolarHBondContact N-O 2.93Å; L675-Q700 WeakPolarHBondContact O-CB 3.31Å; L675-Q700 PolarHBondContact O-N 2.93Å; Q700-L702 HydrophobicContact CG-CD2 3.97Å
701P93.1Very high85.5Confident29 Ų2949.4 Ų49.419%0.18830%0.303CS..EExtended strand (participates in β ladder)trans-68.7133.9172.1-17.531.6000111.3L596 P598 V599 D674 S699L596-P701 VanDerWaalsContact O-CD 3.22Å; L596-P701 WeakPolarHBondContact O-CD 3.35Å; P598-P701 WeakPolarHBondContact CA-O 3.34Å; P598-P701 HydrophobicContact CB-CB 4.17Å; P598-P701 HydrophobicContact CG-CB 4.18Å; P598-P701 HydrophobicContact CG-CG 4.43Å; V599-P701 PolarHBondContact N-O 2.73Å; D674-P701 WeakPolarHBondContact OD1-CA 3.41Å; D674-P701 VanDerWaalsContact OD1-CB 3.3Å; D674-P701 WeakPolarHBondContact OD1-CB 3.37Å; S699-P701 WeakPolarHBondContact O-CD 3.43Å
702L91.1Very high85.7Confident2 Ų251.9 Ų51.91%0.0131%0.307CS..EExtended strand (participates in β ladder)trans-108.2132.1178.2-54.9-179.1000110.5V599 V607 L639 L662 N672 P673 L675 Q700 I704V599-L702 HydrophobicContact CG1-CD2 3.49Å; V599-L702 VanDerWaalsContact CG1-CD2 3.49Å; V607-L702 HydrophobicContact CG1-CD2 4.28Å; V607-L702 HydrophobicContact CG2-CD2 4.32Å; L639-L702 HydrophobicContact CD1-CD1 4.3Å; L662-L702 HydrophobicContact CD2-CD1 4.1Å; N672-L702 CarbonylContact C-O 3.5Å; N672-L702 WeakPolarHBondContact CA-O 3.48Å; N672-L702 VanDerWaalsContact CB-O 3.23Å; N672-L702 WeakPolarHBondContact CB-O 3.46Å; P673-L702 HydrophobicContact CG-CB 4.2Å; P673-L702 HydrophobicContact CG-CD1 4.37Å; P673-L702 WeakPolarHBondContact O-CB 3.43Å; P673-L702 PolarHBondContact O-N 2.7Å; L675-L702 HydrophobicContact CB-CD1 4.3Å; Q700-L702 HydrophobicContact CG-CD2 3.97Å; L702-I704 HydrophobicContact CB-CG1 4.14Å
703Q88.9Confident86Confident82 Ų8250 Ų5038%0.38330%0.296SS..EExtended strand (participates in β ladder)trans-106.599.6166.9-68.8-178.4-11.700108.2P598 V599 T600 A601P598-Q703 HydrophobicContact CB-CG 4.39Å; V599-Q703 PolarHBondContact O-N 2.85Å; T600-Q703 VanDerWaalsContact CA-O 3.32Å; T600-Q703 WeakPolarHBondContact CA-O 3.5Å; T600-Q703 PolarHBondContact OG1-OE1 3.39Å; A601-Q703 PolarHBondContact N-O 2.73Å
704I85.5Confident86.1Confident26 Ų2649.7 Ų49.713%0.13330%0.298CS..EExtended strand (participates in β ladder)trans-92.3117.8-173.1-53.8176.9000110.4A601 W638 L639 L662 V666 P673 L702A601-I704 CarbonylContact O-C 3.54Å; A601-I704 VanDerWaalsContact O-CA 3.25Å; A601-I704 WeakPolarHBondContact O-CA 3.37Å; W638-I704 HydrophobicContact CH2-CD1 4.33Å; L639-I704 HydrophobicContact CD2-CD1 4.43Å; L662-I704 HydrophobicContact CD1-CD1 4.27Å; L662-I704 HydrophobicContact CD1-CG1 4.15Å; L662-I704 HydrophobicContact CD1-CG2 4.32Å; L662-I704 HydrophobicContact CD2-CD1 4Å; V666-I704 HydrophobicContact CB-CG2 4.23Å; V666-I704 HydrophobicContact CG1-CG2 4.3Å; V666-I704 HydrophobicContact CG2-CG2 4.06Å; P673-I704 HydrophobicContact CG-CD1 3.71Å; P673-I704 HydrophobicContact CG-CG1 4.47Å; L702-I704 HydrophobicContact CB-CG1 4.14Å
705N81.7Confident86.3Confident82 Ų8246.6 Ų46.644%0.43929%0.286SS..EExtended strand (participates in β ladder)trans-84133171.6-68.4-28.7000110.1T600 A601 A603 S707T600-N705 VanDerWaalsContact CG2-ND2 3.3Å; T600-N705 WeakPolarHBondContact CG2-ND2 3.14Å; A601-N705 PolarHBondContact O-N 3.44Å; A603-N705 PolarHBondContact N-O 2.77Å; N705-S707 PolarHBondContact O-N 3.3Å
706A72.1Confident86.3Confident63 Ų6349.9 Ų49.952%0.52131%0.314SS..SBendtrans-68.5-12.3179.900000114.1
707S73.3Confident86.3Confident82 Ų8251.1 Ų51.157%0.57332%0.319SS*.SBendtrans-71.8127.6174.6-52.10000110.3S602 N705 G709S602-S707 WeakPolarHBondContact CB-O 3.46Å; S602-S707 PolarHBondContact OG-O 2.8Å; N705-S707 PolarHBondContact O-N 3.3Å; S707-G709 PolarHBondContact O-N 3.26Å
708P70.8Confident86.3Confident116 Ų11654 Ų5475%0.75334%0.343SS*.  trans-63.1133.3179.424.3-31.6000110.2A603A603-P708 WeakPolarHBondContact O-CA 3.24Å
709G68.5Low86.2Confident15 Ų1554.5 Ų54.516%0.15535%0.346CS..  trans-129143.7176.700000110.8A603 Q605 S707A603-G709 PolarHBondContact O-N 3.41Å; Q605-G709 VanDerWaalsContact CG-C 3.5Å; Q605-G709 WeakPolarHBondContact CG-O 3.08Å; S707-G709 PolarHBondContact O-N 3.26Å
710D67.7Low86.1Confident162 Ų16258.4 Ų58.487%0.86637%0.373SS*.  trans-98.4148.3170.3-71.8-34.3000110Q605Q605-D710 PolarHBondContact NE2-O 3.29Å
711G82.9Confident85.8Confident46 Ų4660.2 Ų60.247%0.47438%0.381SS..SBendtrans110.1-169173.200000115.8T606T606-G711 PolarHBondContact N-O 3.22Å; T606-G711 VanDerWaalsContact N-O 3.12Å
712E89.4Confident85.5Confident126 Ų12661.8 Ų61.859%0.58939%0.39SS*.EExtended strand (participates in β ladder)trans-118137.8-173.4-59.8-179.9165.900111.4T606 I608T606-E712 CarbonylContact O-C 3.57Å; T606-E712 VanDerWaalsContact O-CA 3.28Å; T606-E712 WeakPolarHBondContact O-CA 3.45Å; I608-E712 HydrophobicContact CD1-CB 3.96Å; I608-E712 HydrophobicContact CD1-CG 3.97Å; I608-E712 WeakPolarHBondContact CD1-OE2 3.37Å
713V91.8Very high85.2Confident30 Ų3064.9 Ų64.918%0.18241%0.41CS..EExtended strand (participates in β ladder)trans-111.2107.9171.4-178.10000108.1V599 A601 T606 V607 I608V599-V713 HydrophobicContact CG2-CG1 3.47Å; V599-V713 VanDerWaalsContact CG2-CG1 3.47Å; A601-V713 HydrophobicContact CB-CG2 4.31Å; T606-V713 PolarHBondContact O-N 2.75Å; V607-V713 CarbonylContact C-O 3.58Å; V607-V713 WeakPolarHBondContact CA-O 3.24Å; I608-V713 PolarHBondContact N-O 3.46Å
714T92.4Very high85Confident68 Ų6864 Ų6442%0.41741%0.412SS..EExtended strand (participates in β ladder)trans-94.7123.9-179.1-60.70000111.3I608I608-T714 HydrophobicContact CB-CG2 4.45Å; I608-T714 HydrophobicContact CG2-CG2 4.41Å; I608-T714 CarbonylContact O-C 3.33Å; I608-T714 WeakPolarHBondContact O-CA 3.43Å
715V94Very high84.9Confident22 Ų2266.2 Ų66.213%0.13343%0.428CS..EExtended strand (participates in β ladder)trans-101.3108.3168-173.50000108.5L596 V599 I608 L609 S610 F717L596-V715 HydrophobicContact CD1-CG1 4.5Å; V599-V715 HydrophobicContact CB-CG2 3.96Å; V599-V715 HydrophobicContact CG1-CG2 3.98Å; V599-V715 HydrophobicContact CG2-CG2 3.87Å; I608-V715 PolarHBondContact O-N 3.25Å; L609-V715 HydrophobicContact CD2-CB 4.11Å; L609-V715 HydrophobicContact CD2-CG2 4.4Å; S610-V715 PolarHBondContact N-O 3.43Å; V715-F717 HydrophobicContact CG1-CD1 4.09Å
716A94Very high85.1Confident78 Ų7865.3 Ų65.365%0.64543%0.428SS*.EExtended strand (participates in β ladder)trans-97.2131.1176.900000111.3S610S610-A716 WeakPolarHBondContact O-CA 3.39Å
717F95.3Very high86Confident27 Ų2765.4 Ų65.412%0.11842%0.421CS..EExtended strand (participates in β ladder)trans-151.4166.2177.756.8-80.6000111.3L596 L609 S610 L611 T612 L677 F698 V715L596-F717 HydrophobicContact CD1-CD1 3.74Å; L596-F717 HydrophobicContact CD1-CD2 4.27Å; L596-F717 HydrophobicContact CD1-CE1 3.62Å; L596-F717 HydrophobicContact CD1-CE2 4.14Å; L596-F717 HydrophobicContact CD1-CG 4.08Å; L596-F717 HydrophobicContact CD1-CZ 3.82Å; L596-F717 HydrophobicContact CD2-CB 4.17Å; L596-F717 HydrophobicContact CD2-CD1 4.43Å; L596-F717 HydrophobicContact CD2-CD2 4.15Å; L596-F717 HydrophobicContact CD2-CG 4.01Å; L609-F717 HydrophobicContact CB-CE1 4.05Å; L609-F717 HydrophobicContact CB-CZ 4.37Å; L609-F717 HydrophobicContact CD2-CE1 4.24Å; S610-F717 PolarHBondContact O-N 2.88Å; L611-F717 WeakPolarHBondContact CA-O 3.33Å; L611-F717 HydrophobicContact CB-CD2 4.36Å; L611-F717 HydrophobicContact CB-CE2 3.8Å; L611-F717 HydrophobicContact CB-CZ 3.91Å; L611-F717 HydrophobicContact CD1-CD2 3.61Å; L611-F717 HydrophobicContact CD1-CE2 3.55Å; L611-F717 HydrophobicContact CD2-CE2 4.25Å; L611-F717 HydrophobicContact CG-CD2 4.48Å; L611-F717 HydrophobicContact CG-CE2 4.02Å; T612-F717 PolarHBondContact N-O 2.79Å; L677-F717 HydrophobicContact CD2-CZ 4.09Å; F698-F717 HydrophobicContact CB-CE2 3.97Å; F698-F717 HydrophobicContact CB-CZ 4.27Å; F698-F717 AromaticContact CD1-CD2 3.87Å; F698-F717 HydrophobicContact CD1-CD2 3.87Å; F698-F717 AromaticContact CD1-CE2 3.54Å; F698-F717 HydrophobicContact CD1-CE2 3.54Å; F698-F717 AromaticContact CD2-CE2 3.93Å; F698-F717 HydrophobicContact CD2-CE2 3.93Å; F698-F717 HydrophobicContact CE1-CD2 4.06Å; F698-F717 AromaticContact CE1-CE2 3.93Å; F698-F717 HydrophobicContact CE1-CE2 3.93Å; F698-F717 HydrophobicContact CE2-CE2 4.31Å; F698-F717 HydrophobicContact CG-CD2 4.32Å; F698-F717 AromaticContact CG-CE2 3.54Å; F698-F717 HydrophobicContact CG-CE2 3.54Å; F698-F717 HydrophobicContact CG-CZ 4.27Å; F698-F717 HydrophobicContact CZ-CE2 4.32Å; V715-F717 HydrophobicContact CG1-CD1 4.09Å
718A94Very high86.9Confident68 Ų6864.2 Ų64.256%0.56241%0.411SS*.EExtended strand (participates in β ladder)trans-131.7150.9-176.200000113T612T612-A718 CarbonylContact O-C 3.03Å; T612-A718 VanDerWaalsContact O-CA 3.23Å; T612-A718 WeakPolarHBondContact O-CA 3.3Å
719H94.7Very high88.2Confident13 Ų1360.2 Ų60.26%0.0638%0.384CS..EExtended strand (participates in β ladder)trans-145.4133.7176-166.7100.8000111.9K594 L611 T612 M613 S614 F698 F721K594-H719 WeakPolarHBondContact CE-ND1 3.4Å; K594-H719 PolarHBondContact NZ-ND1 2.83Å; K594-H719 VanDerWaalsContact NZ-ND1 3.12Å; L611-H719 HydrophobicContact CD1-CB 3.96Å; T612-H719 PolarHBondContact O-N 2.96Å; M613-H719 WeakPolarHBondContact CA-O 3.27Å; S614-H719 PolarHBondContact N-O 2.63Å; S614-H719 VanDerWaalsContact N-O 3.08Å; F698-H719 HydrophobicContact CE1-CB 3.93Å; F698-H719 AromaticContact CE1-ND1 3.52Å; F698-H719 HydrophobicContact CZ-CB 3.56Å; F698-H719 AromaticContact CZ-CG 3.61Å; F698-H719 AromaticContact CZ-ND1 3.46Å; F698-H719 WeakPolarHBondContact CZ-ND1 3.42Å; H719-F721 HydrophobicContact CB-CE2 4.34Å; H719-F721 AromaticContact CD2-CD1 3.95Å; H719-F721 AromaticContact CD2-CD2 3.65Å; H719-F721 AromaticContact CD2-CE1 3.83Å; H719-F721 AromaticContact CD2-CE2 3.49Å; H719-F721 VanDerWaalsContact CD2-CE2 3.49Å; H719-F721 WeakPolarHBondContact CD2-CE2 3.4Å; H719-F721 AromaticContact CD2-CG 3.87Å; H719-F721 AromaticContact CD2-CZ 3.57Å; H719-F721 AromaticContact NE2-CE1 3.96Å
720S92.3Very high89.8Confident89 Ų8964 Ų6462%0.62240%0.403SS*.EExtended strand (participates in β ladder)trans-108126.7173.6-54.20000109.3S614S614-S720 WeakPolarHBondContact O-CA 3.34Å; S614-S720 WeakPolarHBondContact OG-CA 3.06Å; S614-S720 VanDerWaalsContact OG-CB 3.27Å; S614-S720 WeakPolarHBondContact OG-CB 3.19Å; S614-S720 PolarHBondContact OG-OG 3.11Å
721F89.3Confident91.8Very high39 Ų3955.1 Ų55.117%0.17136%0.361CS..  trans-92.60-169.7-80.6-84.3000115.5M613 S614 L615 P616 V679 L681 K694 A696 H719M613-F721 HydrophobicContact CB-CD2 4.48Å; M613-F721 HydrophobicContact CB-CE2 4.18Å; M613-F721 HydrophobicContact CG-CE2 3.94Å; M613-F721 HydrophobicContact SD-CE2 4.01Å; S614-F721 PolarHBondContact O-N 2.72Å; L615-F721 HydrophobicContact CD2-CB 4.27Å; P616-F721 WeakPolarHBondContact CD-O 2.93Å; P616-F721 WeakPolarHBondContact CG-O 3.35Å; V679-F721 HydrophobicContact CG2-CE1 4.22Å; V679-F721 HydrophobicContact CG2-CE2 4.41Å; V679-F721 HydrophobicContact CG2-CZ 3.5Å; V679-F721 VanDerWaalsContact CG2-CZ 3.5Å; L681-F721 HydrophobicContact CD1-CD1 4.36Å; L681-F721 HydrophobicContact CD1-CD2 3.4Å; L681-F721 HydrophobicContact CD1-CE1 4.45Å; L681-F721 HydrophobicContact CD1-CE2 3.53Å; L681-F721 HydrophobicContact CD1-CG 3.85Å; L681-F721 HydrophobicContact CD1-CZ 4.08Å; L681-F721 HydrophobicContact CG-CD2 4.47Å; L681-F721 HydrophobicContact CG-CE2 4.31Å; L681-F721 HydrophobicContact CG-CZ 4.41Å; K694-F721 HydrophobicContact CB-CD1 3.72Å; K694-F721 HydrophobicContact CB-CE1 4.48Å; A696-F721 HydrophobicContact CB-CE1 3.55Å; A696-F721 HydrophobicContact CB-CZ 3.67Å; H719-F721 HydrophobicContact CB-CE2 4.34Å; H719-F721 AromaticContact CD2-CD1 3.95Å; H719-F721 AromaticContact CD2-CD2 3.65Å; H719-F721 AromaticContact CD2-CE1 3.83Å; H719-F721 AromaticContact CD2-CE2 3.49Å; H719-F721 VanDerWaalsContact CD2-CE2 3.49Å; H719-F721 WeakPolarHBondContact CD2-CE2 3.4Å; H719-F721 AromaticContact CD2-CG 3.87Å; H719-F721 AromaticContact CD2-CZ 3.57Å; H719-F721 AromaticContact NE2-CE1 3.96Å

Retrieved 721 of 721 residues in 1137 ms (Link to these results)

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