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Ribose-5-phosphate isomerase A

Involved in the first step of the non-oxidative branch of the pentose phosphate pathway. It catalyzes the reversible conversion of ribose-5-phosphate to ribulose 5-phosphate. Can also act on D-ribose-5-diphosphate and D-ribose-5-triphosphate as substrate.

AlphaFold DB , UniProt , Accession P0A7Z0, Species ECOLI (Escherichia coli (strain K12)), Gene rpiA, Length 219 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
1M80.7Confident95.2Very high140 Ų14060.9 Ų60.969%0.6931%0.31SS*.  0138.60-78.1176.2142.600109.5E5 L6M1-E5 VanDerWaalsContact C-OE2 3.29Å; M1-E5 WeakPolarHBondContact CA-OE2 3.17Å; M1-E5 HydrophobicContact CB-CB 4.17Å; M1-E5 HydrophobicContact CG-CB 4.36Å; M1-L6 HydrophobicContact CB-CD2 3.79Å; M1-L6 HydrophobicContact CB-CG 4.09Å; M1-L6 HydrophobicContact CG-CD2 4.4Å; M1-L6 HydrophobicContact SD-CD2 3.68Å
2T93.3Very high95.4Very high76 Ų7665.1 Ų65.147%0.46632%0.32SS..  trans-72.1162169.771.70000110.2D4 E5 L6T2-D4 PolarHBondContact O-N 2.73Å; T2-E5 PolarHBondContact N-OE2 3.26Å; T2-E5 PolarHBondContact O-N 2.66Å; T2-E5 WeakPolarHBondContact OG1-CG 3.15Å; T2-E5 PolarHBondContact OG1-N 3.23Å; T2-E5 VanDerWaalsContact OG1-N 3.15Å; T2-L6 WeakPolarHBondContact O-CG 3.35Å; T2-L6 PolarHBondContact O-N 2.97Å; T2-L6 VanDerWaalsContact O-N 3.09Å
3Q92.3Very high95.7Very high92 Ų9262.2 Ų62.243%0.4331%0.312SS..Hα-helixtrans-59.9-34.8175.9-169.9177.930.900111.8L6 K7 D118Q3-L6 PolarHBondContact O-N 3.47Å; Q3-K7 VanDerWaalsContact O-CG 3.32Å; Q3-K7 WeakPolarHBondContact O-CG 3.49Å; Q3-K7 PolarHBondContact O-N 3.15Å; Q3-D118 HydrophobicContact CG-CB 4.48Å; Q3-D118 PolarHBondContact NE2-OD2 2.91Å
4D96Very high95.9Very high84 Ų8457.7 Ų57.745%0.44929%0.29SS..Hα-helixtrans-68.7-39.1177.4-167.565.5000112.1T2 L6 K7 K8 H34T2-D4 PolarHBondContact O-N 2.73Å; D4-L6 VanDerWaalsContact C-N 3.31Å; D4-L6 PolarHBondContact O-N 2.94Å; D4-K7 PolarHBondContact O-N 3.1Å; D4-K8 WeakPolarHBondContact O-CB 3.21Å; D4-K8 PolarHBondContact O-N 2.99Å; D4-H34 IonicContact OD1-CD2 2.8Å; D4-H34 IonicContact OD1-CE1 2.95Å; D4-H34 IonicContact OD1-NE2 2.86Å; D4-H34 PolarHBondContact OD1-NE2 3.01Å; D4-H34 IonicContact OD2-CE1 2.66Å; D4-H34 IonicContact OD2-NE2 3.45Å
5E97.1Very high96Very high95 Ų9555.9 Ų55.944%0.44428%0.281SS..Hα-helixtrans-60.9-39.7173-72.7169.516600111.9M1 T2 K8 A9M1-E5 VanDerWaalsContact C-OE2 3.29Å; M1-E5 WeakPolarHBondContact CA-OE2 3.17Å; M1-E5 HydrophobicContact CB-CB 4.17Å; M1-E5 HydrophobicContact CG-CB 4.36Å; T2-E5 PolarHBondContact N-OE2 3.26Å; T2-E5 PolarHBondContact O-N 2.66Å; T2-E5 WeakPolarHBondContact OG1-CG 3.15Å; T2-E5 PolarHBondContact OG1-N 3.23Å; T2-E5 VanDerWaalsContact OG1-N 3.15Å; E5-K8 PolarHBondContact O-N 3.36Å; E5-A9 WeakPolarHBondContact O-CB 3.3Å; E5-A9 PolarHBondContact O-N 3.41Å
6L97.1Very high96.1Very high17 Ų1760.1 Ų60.19%0.08930%0.3CS..Hα-helixtrans-65.5-44.5175.3-63.6177.8000111.6M1 T2 Q3 D4 K8 A9 V10 D118 T210M1-L6 HydrophobicContact CB-CD2 3.79Å; M1-L6 HydrophobicContact CB-CG 4.09Å; M1-L6 HydrophobicContact CG-CD2 4.4Å; M1-L6 HydrophobicContact SD-CD2 3.68Å; T2-L6 WeakPolarHBondContact O-CG 3.35Å; T2-L6 PolarHBondContact O-N 2.97Å; T2-L6 VanDerWaalsContact O-N 3.09Å; Q3-L6 PolarHBondContact O-N 3.47Å; D4-L6 VanDerWaalsContact C-N 3.31Å; D4-L6 PolarHBondContact O-N 2.94Å; L6-K8 VanDerWaalsContact C-N 3.32Å; L6-K8 PolarHBondContact O-N 3.06Å; L6-A9 PolarHBondContact O-N 2.87Å; L6-V10 PolarHBondContact O-N 2.83Å; L6-V10 VanDerWaalsContact O-N 3.16Å; L6-D118 HydrophobicContact CB-CB 3.93Å; L6-D118 HydrophobicContact CD1-CB 4.28Å; L6-T210 VanDerWaalsContact CD2-O 3.25Å; L6-T210 WeakPolarHBondContact CD2-O 3.37Å
7K97.8Very high96.2Very high30 Ų3059.3 Ų59.313%0.1329%0.293CS..Hα-helixtrans-60.7-42.1175.7-74175.8176.9176.50111.8Q3 D4 V10 G11 S30 T31Q3-K7 VanDerWaalsContact O-CG 3.32Å; Q3-K7 WeakPolarHBondContact O-CG 3.49Å; Q3-K7 PolarHBondContact O-N 3.15Å; D4-K7 PolarHBondContact O-N 3.1Å; K7-V10 WeakPolarHBondContact O-CG2 3.41Å; K7-G11 PolarHBondContact O-N 3.04Å; K7-S30 WeakPolarHBondContact CE-OG 3.28Å; K7-S30 PolarHBondContact NZ-OG 2.76Å; K7-T31 HydrophobicContact CB-CG2 3.97Å; K7-T31 HydrophobicContact CG-CG2 4.08Å; K7-T31 WeakPolarHBondContact CG-OG1 3.42Å
8K97.9Very high96.3Very high104 Ų10456.5 Ų56.545%0.45228%0.279SS..Hα-helixtrans-62.3-46.4174.9-172174.4179.9177.20111.3D4 E5 L6 V10 G11 W12D4-K8 WeakPolarHBondContact O-CB 3.21Å; D4-K8 PolarHBondContact O-N 2.99Å; E5-K8 PolarHBondContact O-N 3.36Å; L6-K8 VanDerWaalsContact C-N 3.32Å; L6-K8 PolarHBondContact O-N 3.06Å; K8-V10 PolarHBondContact O-N 2.85Å; K8-G11 PolarHBondContact O-N 2.89Å; K8-W12 PolarHBondContact O-N 3.47Å
9A98.2Very high96.2Very high32 Ų3259.8 Ų59.826%0.26429%0.294SS..Hα-helixtrans-57.1-46.5-179.900000112.4E5 L6 W12 A13 V214E5-A9 WeakPolarHBondContact O-CB 3.3Å; E5-A9 PolarHBondContact O-N 3.41Å; L6-A9 PolarHBondContact O-N 2.87Å; A9-W12 PolarHBondContact O-N 3.29Å; A9-A13 VanDerWaalsContact O-CB 3.31Å; A9-A13 WeakPolarHBondContact O-CB 3.24Å; A9-A13 PolarHBondContact O-N 3.03Å; A9-V214 HydrophobicContact CB-CG2 3.93Å
10V98.6Very high96.2Very high0 Ų060.8 Ų60.80%031%0.305CS..Hα-helixtrans-71.5-37.2178.4-640000113.1L6 K7 K8 W12 A13 A14 T31 I116 L207 V214L6-V10 PolarHBondContact O-N 2.83Å; L6-V10 VanDerWaalsContact O-N 3.16Å; K7-V10 WeakPolarHBondContact O-CG2 3.41Å; K8-V10 PolarHBondContact O-N 2.85Å; V10-W12 VanDerWaalsContact C-N 3.3Å; V10-W12 PolarHBondContact O-N 3.43Å; V10-A13 PolarHBondContact O-N 3.1Å; V10-A14 PolarHBondContact O-N 3.07Å; V10-A14 VanDerWaalsContact O-N 3.09Å; V10-T31 HydrophobicContact CG2-CG2 3.62Å; V10-I116 HydrophobicContact CB-CB 4.06Å; V10-I116 HydrophobicContact CB-CG2 4.2Å; V10-I116 HydrophobicContact CG2-CB 3.87Å; V10-I116 WeakPolarHBondContact O-CG2 3.42Å; V10-L207 HydrophobicContact CB-CB 4.28Å; V10-L207 HydrophobicContact CG1-CB 4.3Å; V10-L207 WeakPolarHBondContact CG1-O 3.22Å; V10-V214 HydrophobicContact CG1-CG1 4.17Å; V10-V214 HydrophobicContact CG1-CG2 4.09Å
11G98Very high96.2Very high0 Ų060 Ų600%031%0.312CS..Hα-helixtrans-60.1-41.717500000111.7K7 K8 F35K7-G11 PolarHBondContact O-N 3.04Å; K8-G11 PolarHBondContact O-N 2.89Å; G11-F35 WeakPolarHBondContact O-CD2 3.49Å
12W98.4Very high96.9Very high111 Ų11155.3 Ų55.342%0.4229%0.291SS..Hα-helixtrans-74.2-38.6176.8-77.865.4000112.9K8 A9 V10 A14 L15 A38 T41K8-W12 PolarHBondContact O-N 3.47Å; A9-W12 PolarHBondContact O-N 3.29Å; V10-W12 VanDerWaalsContact C-N 3.3Å; V10-W12 PolarHBondContact O-N 3.43Å; W12-A14 PolarHBondContact O-N 3.14Å; W12-L15 WeakPolarHBondContact O-CB 3.47Å; W12-L15 WeakPolarHBondContact O-CG 3.27Å; W12-L15 PolarHBondContact O-N 3.33Å; W12-L15 VanDerWaalsContact O-N 3.13Å; W12-A38 HydrophobicContact CB-CB 4.46Å; W12-A38 HydrophobicContact CD2-CB 3.79Å; W12-A38 HydrophobicContact CE3-CB 4.26Å; W12-A38 HydrophobicContact CG-CB 3.88Å; W12-A38 HydrophobicContact CZ2-CB 4.48Å; W12-T41 HydrophobicContact CH2-CG2 3.85Å; W12-T41 HydrophobicContact CZ3-CG2 4.26Å
13A98.4Very high97.1Very high27 Ų2752.7 Ų52.722%0.22328%0.275CS..Hα-helixtrans-61.3-28.1176.800000112.6A9 V10 L15 Q16 L207 V214A9-A13 VanDerWaalsContact O-CB 3.31Å; A9-A13 WeakPolarHBondContact O-CB 3.24Å; A9-A13 PolarHBondContact O-N 3.03Å; V10-A13 PolarHBondContact O-N 3.1Å; A13-L15 PolarHBondContact O-N 2.72Å; A13-Q16 VanDerWaalsContact O-CG 3.27Å; A13-Q16 WeakPolarHBondContact O-CG 3.47Å; A13-Q16 PolarHBondContact O-N 2.87Å; A13-L207 HydrophobicContact CB-CD1 4.01Å; A13-V214 HydrophobicContact CB-CB 4.35Å; A13-V214 HydrophobicContact CB-CG1 3.99Å; A13-V214 HydrophobicContact CB-CG2 4.07Å
14A98.4Very high97.3Very high0 Ų048.3 Ų48.30%025%0.254CS..G310 helixtrans-64.5-19.4177.100000114.2V10 W12 Q16 Y17 F35 V80 I116 L207V10-A14 PolarHBondContact O-N 3.07Å; V10-A14 VanDerWaalsContact O-N 3.09Å; W12-A14 PolarHBondContact O-N 3.14Å; A14-Q16 PolarHBondContact O-N 2.88Å; A14-Q16 VanDerWaalsContact O-N 3.14Å; A14-Y17 PolarHBondContact O-N 2.83Å; A14-Y17 VanDerWaalsContact O-N 3.07Å; A14-F35 HydrophobicContact CB-CD2 3.76Å; A14-F35 HydrophobicContact CB-CE2 3.93Å; A14-V80 HydrophobicContact CB-CG1 3.74Å; A14-V80 HydrophobicContact CB-CG2 4.5Å; A14-I116 HydrophobicContact CB-CG2 3.85Å; A14-L207 HydrophobicContact CB-CD1 3.98Å
15L97.8Very high97.5Very high30 Ų3044.3 Ų44.316%0.15723%0.233CC..G310 helixtrans-58.3-27.3176.2-69.3-175.2000113.1W12 A13 Y17 V18 F35 A38 L39 M42W12-L15 WeakPolarHBondContact O-CB 3.47Å; W12-L15 WeakPolarHBondContact O-CG 3.27Å; W12-L15 PolarHBondContact O-N 3.33Å; W12-L15 VanDerWaalsContact O-N 3.13Å; A13-L15 PolarHBondContact O-N 2.72Å; L15-Y17 PolarHBondContact O-N 3.05Å; L15-Y17 VanDerWaalsContact O-N 3.1Å; L15-V18 HydrophobicContact CD2-CG2 4.39Å; L15-V18 WeakPolarHBondContact O-CB 3.49Å; L15-V18 PolarHBondContact O-N 3.4Å; L15-F35 HydrophobicContact CD2-CD2 4.46Å; L15-F35 HydrophobicContact CD2-CE2 4.05Å; L15-A38 HydrophobicContact CD1-CB 3.76Å; L15-A38 HydrophobicContact CD2-CB 3.98Å; L15-A38 HydrophobicContact CG-CB 3.83Å; L15-L39 HydrophobicContact CD2-CB 4.46Å; L15-L39 HydrophobicContact CD2-CD1 4.29Å; L15-M42 HydrophobicContact CB-SD 4.42Å; L15-M42 HydrophobicContact CD2-CG 4.37Å; L15-M42 HydrophobicContact CD2-SD 3.8Å; L15-M42 HydrophobicContact CG-SD 4.48Å
16Q97.4Very high97.6Very high124 Ų12439.8 Ų39.858%0.57921%0.212SC*.G310 helixtrans-63.2-17.9178.779-174.9-18.500113.6A13 A14A13-Q16 VanDerWaalsContact O-CG 3.27Å; A13-Q16 WeakPolarHBondContact O-CG 3.47Å; A13-Q16 PolarHBondContact O-N 2.87Å; A14-Q16 PolarHBondContact O-N 2.88Å; A14-Q16 VanDerWaalsContact O-N 3.14Å
17Y97.9Very high97.6Very high46 Ų4639 Ų3918%0.1821%0.207CC..G310 helixtrans-92.5-12.5177.6-63.6-83.4000112.9A14 L15 Q19 I114 V205 L207A14-Y17 PolarHBondContact O-N 2.83Å; A14-Y17 VanDerWaalsContact O-N 3.07Å; L15-Y17 PolarHBondContact O-N 3.05Å; L15-Y17 VanDerWaalsContact O-N 3.1Å; Y17-Q19 PolarHBondContact O-N 3.49Å; Y17-I114 HydrophobicContact CD1-CD1 3.84Å; Y17-I114 HydrophobicContact CD2-CD1 4.42Å; Y17-I114 HydrophobicContact CD2-CG1 4.43Å; Y17-I114 HydrophobicContact CD2-CG2 4.02Å; Y17-I114 HydrophobicContact CE1-CD1 4.25Å; Y17-I114 HydrophobicContact CE2-CG2 4.22Å; Y17-I114 HydrophobicContact CG-CD1 3.95Å; Y17-I114 HydrophobicContact CG-CG1 4.13Å; Y17-V205 HydrophobicContact CE1-CG1 4.36Å; Y17-V205 HydrophobicContact CE1-CG2 4.28Å; Y17-V205 HydrophobicContact CE2-CG1 4.44Å; Y17-V205 WeakPolarHBondContact OH-CG1 3.43Å; Y17-L207 HydrophobicContact CD2-CD1 4.38Å; Y17-L207 HydrophobicContact CE2-CD1 3.91Å; Y17-L207 HydrophobicContact CE2-CD2 3.98Å; Y17-L207 HydrophobicContact CE2-CG 4.26Å
18V97.6Very high97.6Very high9 Ų938.5 Ų38.56%0.05521%0.207CC..PPolyproline II helixtrans-76.3120.1-179.7179.80000109.2L15 V24 F35 L39 M42 I46 I78L15-V18 HydrophobicContact CD2-CG2 4.39Å; L15-V18 WeakPolarHBondContact O-CB 3.49Å; L15-V18 PolarHBondContact O-N 3.4Å; V18-V24 HydrophobicContact CG1-CG2 3.84Å; V18-V24 HydrophobicContact CG2-CG2 4.46Å; V18-F35 HydrophobicContact CG2-CE2 4.14Å; V18-F35 HydrophobicContact CG2-CZ 4.08Å; V18-L39 HydrophobicContact CG1-CD1 4.21Å; V18-L39 HydrophobicContact CG2-CD1 4.05Å; V18-M42 HydrophobicContact CB-CE 4.03Å; V18-M42 HydrophobicContact CB-SD 4.12Å; V18-M42 HydrophobicContact CG1-CE 3.63Å; V18-M42 HydrophobicContact CG1-SD 4.06Å; V18-I46 HydrophobicContact CG1-CG2 3.59Å; V18-I78 HydrophobicContact CB-CD1 4.49Å; V18-I78 HydrophobicContact CG2-CD1 3.8Å
19Q95.7Very high97.6Very high120 Ų12035.3 Ų35.356%0.56120%0.203SC*.PPolyproline II helixtrans-90.1133.1175.3-65.5-62.5-36.400110.4Y17 T22Y17-Q19 PolarHBondContact O-N 3.49Å; Q19-T22 HydrophobicContact CB-CG2 3.75Å; Q19-T22 PolarHBondContact O-N 3.45Å; Q19-T22 PolarHBondContact O-OG1 2.84Å
20P95.6Very high97.5Very high79 Ų7936.7 Ų36.751%0.51321%0.211SC..THydrogen-bonded Turntrans-57.6145172.7-24.935000112.3T22 Q45P20-T22 VanDerWaalsContact C-N 3.34Å; P20-Q45 CarbonylContact C-O 3.52Å; P20-Q45 WeakPolarHBondContact CA-O 3.5Å; P20-Q45 HydrophobicContact CB-CB 4.43Å
21G95.5Very high97.4Very high44 Ų4437.4 Ų37.445%0.45422%0.216SC..THydrogen-bonded Turntrans7224-179.400000114Q45G21-Q45 PolarHBondContact N-O 3.19Å
22T95.8Very high97.4Very high41 Ų4137.4 Ų37.425%0.25222%0.216SC..  trans-120.5165.8178.267.10000112.4Q19 P20 I46 E47Q19-T22 HydrophobicContact CB-CG2 3.75Å; Q19-T22 PolarHBondContact O-N 3.45Å; Q19-T22 PolarHBondContact O-OG1 2.84Å; P20-T22 VanDerWaalsContact C-N 3.34Å; T22-I46 WeakPolarHBondContact O-CB 3.27Å; T22-E47 PolarHBondContact O-N 3.45Å
23I97.3Very high97.4Very high22 Ų2233.5 Ų33.511%0.11321%0.207CC..EExtended strand (participates in β ladder)trans-95.7131.2169.3-56.2174000108.7E47 V50 F68 V73 L76I23-E47 HydrophobicContact CG1-CB 3.98Å; I23-V50 HydrophobicContact CG2-CG2 3.94Å; I23-F68 HydrophobicContact CD1-CD2 3.81Å; I23-F68 HydrophobicContact CD1-CE2 3.72Å; I23-F68 HydrophobicContact CD1-CG 4.25Å; I23-F68 HydrophobicContact CD1-CZ 4.11Å; I23-F68 HydrophobicContact CG1-CD2 4.1Å; I23-F68 HydrophobicContact CG1-CE2 3.85Å; I23-F68 HydrophobicContact CG2-CD2 3.99Å; I23-V73 HydrophobicContact CD1-CB 4.5Å; I23-V73 HydrophobicContact CD1-CG1 4.02Å; I23-V73 HydrophobicContact CD1-CG2 3.69Å; I23-V73 HydrophobicContact CG2-CG2 4.46Å; I23-L76 HydrophobicContact CB-CD2 3.98Å; I23-L76 HydrophobicContact CG2-CD2 3.61Å
24V98.1Very high97.4Very high0 Ų033.5 Ų33.50%020%0.202CC..EExtended strand (participates in β ladder)trans-105126.8-175.6-175.20000110.4V18 V26 F35 L39 I46 G48 A49 V50 I78V18-V24 HydrophobicContact CG1-CG2 3.84Å; V18-V24 HydrophobicContact CG2-CG2 4.46Å; V24-V26 HydrophobicContact CG1-CG2 4.35Å; V24-F35 HydrophobicContact CG1-CE1 4.06Å; V24-F35 HydrophobicContact CG1-CZ 3.9Å; V24-L39 HydrophobicContact CB-CD2 4.44Å; V24-L39 HydrophobicContact CG1-CD2 4.45Å; V24-L39 HydrophobicContact CG2-CD1 4.35Å; V24-I46 HydrophobicContact CG2-CG2 4.18Å; V24-G48 PolarHBondContact N-O 3Å; V24-G48 VanDerWaalsContact N-O 3.1Å; V24-A49 CarbonylContact O-C 3.56Å; V24-A49 WeakPolarHBondContact O-CA 3.33Å; V24-A49 WeakPolarHBondContact O-CB 3.48Å; V24-V50 PolarHBondContact O-N 2.95Å; V24-I78 HydrophobicContact CG1-CD1 4.13Å; V24-I78 HydrophobicContact CG1-CG1 3.95Å
25G98.6Very high97.4Very high0 Ų033.5 Ų33.50%020%0.202CC..EExtended strand (participates in β ladder)trans-74.9130.4168.200000111.1I78 Y79 V80G25-I78 PolarHBondContact N-O 3.16Å; G25-Y79 VanDerWaalsContact C-CD2 3.48Å; G25-Y79 WeakPolarHBondContact O-CA 3.3Å; G25-V80 PolarHBondContact O-N 2.94Å
26V98.7Very high97.4Very high0 Ų032.1 Ų32.10%020%0.195CC..EExtended strand (participates in β ladder)trans-121.6125.4-173.1178.70000111.7V24 F35 I36 L39 A49 V50 S52 L60V24-V26 HydrophobicContact CG1-CG2 4.35Å; V26-F35 HydrophobicContact CG2-CE1 4.23Å; V26-I36 HydrophobicContact CG1-CD1 3.63Å; V26-I36 HydrophobicContact CG1-CG1 3.44Å; V26-I36 VanDerWaalsContact CG1-CG1 3.44Å; V26-L39 HydrophobicContact CG2-CD2 4.18Å; V26-A49 HydrophobicContact CG2-CB 3.81Å; V26-V50 PolarHBondContact N-O 3.23Å; V26-S52 WeakPolarHBondContact O-CB 3.18Å; V26-S52 PolarHBondContact O-N 3Å; V26-S52 PolarHBondContact O-OG 3.43Å; V26-L60 HydrophobicContact CB-CD1 4.19Å; V26-L60 HydrophobicContact CG1-CD1 4.22Å; V26-L60 HydrophobicContact CG2-CD1 4.27Å; V26-L60 HydrophobicContact CG2-CD2 4.24Å
27G98.4Very high97.5Very high0 Ų029.1 Ų29.10%018%0.183CC..  trans-69.9-170.9176.700000116S52 S56 Y79 V80 D81G27-S52 WeakPolarHBondContact CA-OG 3.34Å; G27-S52 PolarHBondContact O-OG 3.24Å; G27-S56 WeakPolarHBondContact O-CB 3.49Å; G27-S56 PolarHBondContact O-OG 3.07Å; G27-Y79 WeakPolarHBondContact CA-OH 3.14Å; G27-V80 WeakPolarHBondContact CA-O 3.26Å; G27-V80 PolarHBondContact N-O 2.88Å; G27-D81 WeakPolarHBondContact CA-OD1 3.48Å
28T97.9Very high97.5Very high19 Ų1926.9 Ų26.912%0.11717%0.174CC..  trans-131.3151-177.5-65.20000111.9S52 S53 S56 D81 A99 E103T28-S52 PolarHBondContact N-OG 3.01Å; T28-S52 PolarHBondContact OG1-OG 2.96Å; T28-S53 VanDerWaalsContact CG2-OG 3.27Å; T28-S53 WeakPolarHBondContact CG2-OG 3.32Å; T28-S53 WeakPolarHBondContact OG1-CB 3.41Å; T28-S53 PolarHBondContact OG1-OG 2.95Å; T28-S56 PolarHBondContact OG1-OG 3.45Å; T28-D81 PolarHBondContact N-OD1 2.78Å; T28-A99 HydrophobicContact CG2-CB 3.78Å; T28-E103 WeakPolarHBondContact CB-OE1 3.27Å
29G96.5Very high97.5Very high37 Ų3726.5 Ų26.538%0.38117%0.172SC..SBendtrans101.7-177.317600000114.3T31 A32 A33G29-T31 VanDerWaalsContact C-N 3.31Å; G29-T31 PolarHBondContact O-N 3.15Å; G29-A32 PolarHBondContact O-N 3.28Å; G29-A33 PolarHBondContact O-N 3.04Å
30S96.1Very high97.6Very high62 Ų6221.6 Ų21.643%0.43415%0.153SC..Hα-helixtrans-61.5-35-167.561.70000114.1K7 H34K7-S30 WeakPolarHBondContact CE-OG 3.28Å; K7-S30 PolarHBondContact NZ-OG 2.76Å; S30-H34 PolarHBondContact O-CD2 3.13Å; S30-H34 VanDerWaalsContact O-CD2 3.26Å
31T97.4Very high97.7Very high15 Ų1522.1 Ų22.19%0.09216%0.156CC..Hα-helixtrans-77.5-40.7-179.4-41.10000110.6K7 V10 G29 A33 H34 F35 I116K7-T31 HydrophobicContact CB-CG2 3.97Å; K7-T31 HydrophobicContact CG-CG2 4.08Å; K7-T31 WeakPolarHBondContact CG-OG1 3.42Å; V10-T31 HydrophobicContact CG2-CG2 3.62Å; G29-T31 VanDerWaalsContact C-N 3.31Å; G29-T31 PolarHBondContact O-N 3.15Å; T31-A33 VanDerWaalsContact C-N 3.26Å; T31-A33 PolarHBondContact O-N 3.5Å; T31-H34 PolarHBondContact O-N 2.98Å; T31-F35 PolarHBondContact O-N 3.41Å; T31-I116 HydrophobicContact CG2-CB 4.13Å; T31-I116 HydrophobicContact CG2-CD1 3.93Å; T31-I116 HydrophobicContact CG2-CG1 3.91Å
32A98Very high97.8Very high0 Ų021.1 Ų21.10%014%0.139CC..Hα-helixtrans-61.2-34.7172.500000111.9G29 H34 F35 I36G29-A32 PolarHBondContact O-N 3.28Å; A32-H34 VanDerWaalsContact C-N 3.32Å; A32-H34 PolarHBondContact O-N 2.96Å; A32-F35 CarbonylContact O-C 3.56Å; A32-F35 WeakPolarHBondContact O-CA 3.35Å; A32-F35 WeakPolarHBondContact O-CB 3.12Å; A32-F35 PolarHBondContact O-N 3.3Å; A32-F35 VanDerWaalsContact O-N 3.08Å; A32-I36 WeakPolarHBondContact O-CG1 3.26Å; A32-I36 PolarHBondContact O-N 3.02Å
33A98.1Very high97.8Very high29 Ų2924 Ų2424%0.2415%0.148CC..Hα-helixtrans-58.3-42.1174.600000112.5G29 T31 F35 I36 D37 K59G29-A33 PolarHBondContact O-N 3.04Å; T31-A33 VanDerWaalsContact C-N 3.26Å; T31-A33 PolarHBondContact O-N 3.5Å; A33-F35 VanDerWaalsContact C-N 3.33Å; A33-F35 PolarHBondContact O-N 3.03Å; A33-I36 PolarHBondContact O-N 3.46Å; A33-D37 PolarHBondContact O-N 2.7Å; A33-K59 HydrophobicContact CB-CD 4.02Å; A33-K59 WeakPolarHBondContact O-CE 3.48Å
34H98.4Very high97.8Very high26 Ų2626.9 Ų26.912%0.1218%0.183CC..Hα-helixtrans-65.4-35.3174.5-73.3-69.1000112.5D4 S30 T31 A32 D37 A38D4-H34 IonicContact OD1-CD2 2.8Å; D4-H34 IonicContact OD1-CE1 2.95Å; D4-H34 IonicContact OD1-NE2 2.86Å; D4-H34 PolarHBondContact OD1-NE2 3.01Å; D4-H34 IonicContact OD2-CE1 2.66Å; D4-H34 IonicContact OD2-NE2 3.45Å; S30-H34 PolarHBondContact O-CD2 3.13Å; S30-H34 VanDerWaalsContact O-CD2 3.26Å; T31-H34 PolarHBondContact O-N 2.98Å; A32-H34 VanDerWaalsContact C-N 3.32Å; A32-H34 PolarHBondContact O-N 2.96Å; H34-D37 PolarHBondContact O-N 2.81Å; H34-A38 WeakPolarHBondContact O-CB 3.42Å; H34-A38 PolarHBondContact O-N 2.8Å
35F98.7Very high97.7Very high0 Ų032 Ų320%021%0.207CC..Hα-helixtrans-66-41.4172172.3-114000111.9G11 A14 L15 V18 V24 V26 T31 A32 A33 D37 A38 L39 V80 I116G11-F35 WeakPolarHBondContact O-CD2 3.49Å; A14-F35 HydrophobicContact CB-CD2 3.76Å; A14-F35 HydrophobicContact CB-CE2 3.93Å; L15-F35 HydrophobicContact CD2-CD2 4.46Å; L15-F35 HydrophobicContact CD2-CE2 4.05Å; V18-F35 HydrophobicContact CG2-CE2 4.14Å; V18-F35 HydrophobicContact CG2-CZ 4.08Å; V24-F35 HydrophobicContact CG1-CE1 4.06Å; V24-F35 HydrophobicContact CG1-CZ 3.9Å; V26-F35 HydrophobicContact CG2-CE1 4.23Å; T31-F35 PolarHBondContact O-N 3.41Å; A32-F35 CarbonylContact O-C 3.56Å; A32-F35 WeakPolarHBondContact O-CA 3.35Å; A32-F35 WeakPolarHBondContact O-CB 3.12Å; A32-F35 PolarHBondContact O-N 3.3Å; A32-F35 VanDerWaalsContact O-N 3.08Å; A33-F35 VanDerWaalsContact C-N 3.33Å; A33-F35 PolarHBondContact O-N 3.03Å; F35-D37 VanDerWaalsContact C-N 3.31Å; F35-D37 PolarHBondContact O-N 2.76Å; F35-A38 CarbonylContact O-C 3.57Å; F35-A38 WeakPolarHBondContact O-CB 3.27Å; F35-A38 PolarHBondContact O-N 3.14Å; F35-A38 VanDerWaalsContact O-N 3.16Å; F35-L39 HydrophobicContact CE1-CD2 4.37Å; F35-L39 HydrophobicContact CZ-CD1 4.25Å; F35-L39 HydrophobicContact CZ-CD2 4.48Å; F35-L39 WeakPolarHBondContact O-CB 3.42Å; F35-L39 PolarHBondContact O-N 2.66Å; F35-V80 HydrophobicContact CB-CG1 4.42Å; F35-V80 HydrophobicContact CD1-CB 3.76Å; F35-V80 HydrophobicContact CD1-CG1 3.76Å; F35-V80 HydrophobicContact CD1-CG2 4.42Å; F35-V80 HydrophobicContact CD2-CG1 4.01Å; F35-V80 HydrophobicContact CE1-CB 3.49Å; F35-V80 VanDerWaalsContact CE1-CB 3.49Å; F35-V80 HydrophobicContact CE1-CG1 3.95Å; F35-V80 HydrophobicContact CE1-CG2 3.75Å; F35-V80 HydrophobicContact CE2-CB 4.3Å; F35-V80 HydrophobicContact CE2-CG1 4.17Å; F35-V80 HydrophobicContact CE2-CG2 4.01Å; F35-V80 HydrophobicContact CG-CB 4.28Å; F35-V80 HydrophobicContact CG-CG1 3.79Å; F35-V80 HydrophobicContact CZ-CB 3.78Å; F35-V80 HydrophobicContact CZ-CG1 4.14Å; F35-V80 HydrophobicContact CZ-CG2 3.5Å; F35-I116 HydrophobicContact CB-CD1 3.81Å
36I98.6Very high97.6Very high1 Ų132.8 Ų32.81%0.00521%0.211CC..Hα-helixtrans-60.3-43175.7-67.4165.4000110.7V26 A32 A33 A38 L39 G40 K59 L60 L63V26-I36 HydrophobicContact CG1-CD1 3.63Å; V26-I36 HydrophobicContact CG1-CG1 3.44Å; V26-I36 VanDerWaalsContact CG1-CG1 3.44Å; A32-I36 WeakPolarHBondContact O-CG1 3.26Å; A32-I36 PolarHBondContact O-N 3.02Å; A33-I36 PolarHBondContact O-N 3.46Å; I36-A38 VanDerWaalsContact C-N 3.34Å; I36-A38 PolarHBondContact O-N 3.41Å; I36-L39 PolarHBondContact O-N 2.97Å; I36-G40 PolarHBondContact O-N 3.18Å; I36-K59 HydrophobicContact CB-CD 4.06Å; I36-K59 HydrophobicContact CB-CG 4.42Å; I36-K59 HydrophobicContact CD1-CB 4.39Å; I36-K59 HydrophobicContact CD1-CD 4.11Å; I36-K59 HydrophobicContact CG2-CB 4.22Å; I36-K59 HydrophobicContact CG2-CD 3.89Å; I36-K59 HydrophobicContact CG2-CG 3.69Å; I36-L60 HydrophobicContact CD1-CG 4.46Å; I36-L60 HydrophobicContact CG1-CD2 4.26Å; I36-L60 HydrophobicContact CG1-CG 4.43Å; I36-L60 HydrophobicContact CG2-CD2 3.93Å; I36-L60 HydrophobicContact CG2-CG 4.17Å; I36-L63 HydrophobicContact CG2-CD1 3.75Å; I36-L63 VanDerWaalsContact O-CD1 3.26Å; I36-L63 WeakPolarHBondContact O-CD1 3.26Å
37D98.5Very high97.5Very high61 Ų6138.4 Ų38.433%0.32624%0.237SC..Hα-helixtrans-61.6-42.3175.1-71.1-33.8000111.8A33 H34 F35 G40 K59A33-D37 PolarHBondContact O-N 2.7Å; H34-D37 PolarHBondContact O-N 2.81Å; F35-D37 VanDerWaalsContact C-N 3.31Å; F35-D37 PolarHBondContact O-N 2.76Å; D37-G40 PolarHBondContact O-N 3.23Å; D37-K59 WeakPolarHBondContact OD1-CE 3.3Å; D37-K59 IonicContact OD1-NZ 3.67Å; D37-K59 PolarHBondContact OD1-NZ 2.63Å; D37-K59 WeakPolarHBondContact OD2-CE 3.47Å; D37-K59 IonicContact OD2-NZ 3.73Å; D37-K59 PolarHBondContact OD2-NZ 2.79Å
38A98.2Very high97.5Very high0 Ų038.5 Ų38.50%024%0.238CC..Hα-helixtrans-63.5-43.917500000111.3W12 L15 H34 F35 I36 G40 T41W12-A38 HydrophobicContact CB-CB 4.46Å; W12-A38 HydrophobicContact CD2-CB 3.79Å; W12-A38 HydrophobicContact CE3-CB 4.26Å; W12-A38 HydrophobicContact CG-CB 3.88Å; W12-A38 HydrophobicContact CZ2-CB 4.48Å; L15-A38 HydrophobicContact CD1-CB 3.76Å; L15-A38 HydrophobicContact CD2-CB 3.98Å; L15-A38 HydrophobicContact CG-CB 3.83Å; H34-A38 WeakPolarHBondContact O-CB 3.42Å; H34-A38 PolarHBondContact O-N 2.8Å; F35-A38 CarbonylContact O-C 3.57Å; F35-A38 WeakPolarHBondContact O-CB 3.27Å; F35-A38 PolarHBondContact O-N 3.14Å; F35-A38 VanDerWaalsContact O-N 3.16Å; I36-A38 VanDerWaalsContact C-N 3.34Å; I36-A38 PolarHBondContact O-N 3.41Å; A38-G40 PolarHBondContact O-N 3.13Å; A38-T41 WeakPolarHBondContact O-CB 3.36Å; A38-T41 WeakPolarHBondContact O-CG2 3.45Å; A38-T41 PolarHBondContact O-N 3.09Å; A38-T41 PolarHBondContact O-OG1 2.77Å
39L98.2Very high97.5Very high0 Ų037.6 Ų37.60%023%0.232CC..Hα-helixtrans-61.7-34.7-179.9-168.465.8000111.3L15 V18 V24 V26 F35 I36 T41 M42 K43 I46 L60 I65L15-L39 HydrophobicContact CD2-CB 4.46Å; L15-L39 HydrophobicContact CD2-CD1 4.29Å; V18-L39 HydrophobicContact CG1-CD1 4.21Å; V18-L39 HydrophobicContact CG2-CD1 4.05Å; V24-L39 HydrophobicContact CB-CD2 4.44Å; V24-L39 HydrophobicContact CG1-CD2 4.45Å; V24-L39 HydrophobicContact CG2-CD1 4.35Å; V26-L39 HydrophobicContact CG2-CD2 4.18Å; F35-L39 HydrophobicContact CE1-CD2 4.37Å; F35-L39 HydrophobicContact CZ-CD1 4.25Å; F35-L39 HydrophobicContact CZ-CD2 4.48Å; F35-L39 WeakPolarHBondContact O-CB 3.42Å; F35-L39 PolarHBondContact O-N 2.66Å; I36-L39 PolarHBondContact O-N 2.97Å; L39-T41 PolarHBondContact O-N 2.93Å; L39-T41 VanDerWaalsContact O-N 3.14Å; L39-M42 HydrophobicContact CD1-CG 4.36Å; L39-M42 CarbonylContact O-C 3.58Å; L39-M42 PolarHBondContact O-N 2.8Å; L39-K43 PolarHBondContact O-N 2.83Å; L39-K43 VanDerWaalsContact O-N 3.13Å; L39-I46 HydrophobicContact CD1-CD1 3.86Å; L39-I46 HydrophobicContact CD2-CD1 3.94Å; L39-I46 HydrophobicContact CG-CD1 3.79Å; L39-L60 HydrophobicContact CD2-CD2 4.34Å; L39-I65 HydrophobicContact CB-CD1 4.34Å; L39-I65 HydrophobicContact CD2-CD1 4.19Å; L39-I65 HydrophobicContact CG-CD1 4.14Å
40G98Very high97.6Very high17 Ų1736 Ų3618%0.17522%0.215CC..Hα-helixtrans-55.2-27.6173.100000114.4I36 D37 A38 M42I36-G40 PolarHBondContact O-N 3.18Å; D37-G40 PolarHBondContact O-N 3.23Å; A38-G40 PolarHBondContact O-N 3.13Å; G40-M42 VanDerWaalsContact C-N 3.29Å; G40-M42 PolarHBondContact O-N 3.24Å
41T97.7Very high97.7Very high91 Ų9133.7 Ų33.756%0.55820%0.199SC*.THydrogen-bonded Turntrans-72.7-22.1178.471.50000113.4W12 A38 L39W12-T41 HydrophobicContact CH2-CG2 3.85Å; W12-T41 HydrophobicContact CZ3-CG2 4.26Å; A38-T41 WeakPolarHBondContact O-CB 3.36Å; A38-T41 WeakPolarHBondContact O-CG2 3.45Å; A38-T41 PolarHBondContact O-N 3.09Å; A38-T41 PolarHBondContact O-OG1 2.77Å; L39-T41 PolarHBondContact O-N 2.93Å; L39-T41 VanDerWaalsContact O-N 3.14Å
42M96.5Very high97.8Very high22 Ų2233 Ų3311%0.10820%0.195CC..THydrogen-bonded Turntrans-12119.3179.268.1-178.7-66.800113L15 V18 L39 G40 G44 Q45L15-M42 HydrophobicContact CB-SD 4.42Å; L15-M42 HydrophobicContact CD2-CG 4.37Å; L15-M42 HydrophobicContact CD2-SD 3.8Å; L15-M42 HydrophobicContact CG-SD 4.48Å; V18-M42 HydrophobicContact CB-CE 4.03Å; V18-M42 HydrophobicContact CB-SD 4.12Å; V18-M42 HydrophobicContact CG1-CE 3.63Å; V18-M42 HydrophobicContact CG1-SD 4.06Å; L39-M42 HydrophobicContact CD1-CG 4.36Å; L39-M42 CarbonylContact O-C 3.58Å; L39-M42 PolarHBondContact O-N 2.8Å; G40-M42 VanDerWaalsContact C-N 3.29Å; G40-M42 PolarHBondContact O-N 3.24Å; M42-G44 PolarHBondContact O-N 3.14Å; M42-Q45 HydrophobicContact CE-CB 4.34Å; M42-Q45 WeakPolarHBondContact O-CA 3.49Å; M42-Q45 WeakPolarHBondContact O-CB 3.23Å; M42-Q45 PolarHBondContact O-N 3.48Å
43K95.7Very high97.8Very high103 Ų10333.2 Ų33.245%0.44820%0.196SC..G310 helixtrans-53.9-29.6-177.468176.5177.8174.80114.9L39 Q45 I46 L63 I65L39-K43 PolarHBondContact O-N 2.83Å; L39-K43 VanDerWaalsContact O-N 3.13Å; K43-Q45 PolarHBondContact O-N 2.75Å; K43-I46 WeakPolarHBondContact O-CG1 3.47Å; K43-L63 VanDerWaalsContact CD-O 3.27Å; K43-L63 WeakPolarHBondContact CD-O 3.37Å; K43-L63 PolarHBondContact NZ-O 3Å; K43-I65 HydrophobicContact CB-CD1 4.48Å; K43-I65 HydrophobicContact CB-CG1 3.77Å
44G96.8Very high97.8Very high81 Ų8135.6 Ų35.684%0.83521%0.205SC*.G310 helixtrans-76.7-3.2176.800000114.3M42M42-G44 PolarHBondContact O-N 3.14Å
45Q97.2Very high97.7Very high107 Ų10737.4 Ų37.450%0.523%0.225SC..G310 helixtrans-106.5-8178.5-57.5-179.845.700112.3P20 G21 M42 K43P20-Q45 CarbonylContact C-O 3.52Å; P20-Q45 WeakPolarHBondContact CA-O 3.5Å; P20-Q45 HydrophobicContact CB-CB 4.43Å; G21-Q45 PolarHBondContact N-O 3.19Å; M42-Q45 HydrophobicContact CE-CB 4.34Å; M42-Q45 WeakPolarHBondContact O-CA 3.49Å; M42-Q45 WeakPolarHBondContact O-CB 3.23Å; M42-Q45 PolarHBondContact O-N 3.48Å; K43-Q45 PolarHBondContact O-N 2.75Å
46I97Very high97.7Very high17 Ų1737.7 Ų37.79%0.08723%0.227CC..SBendtrans-112.5156.4177.562.3175.9000109.6V18 T22 V24 L39 K43 I65V18-I46 HydrophobicContact CG1-CG2 3.59Å; T22-I46 WeakPolarHBondContact O-CB 3.27Å; V24-I46 HydrophobicContact CG2-CG2 4.18Å; L39-I46 HydrophobicContact CD1-CD1 3.86Å; L39-I46 HydrophobicContact CD2-CD1 3.94Å; L39-I46 HydrophobicContact CG-CD1 3.79Å; K43-I46 WeakPolarHBondContact O-CG1 3.47Å; I46-I65 HydrophobicContact CD1-CG2 4.23Å
47E96.7Very high97.7Very high119 Ų11938.8 Ų38.856%0.55623%0.234SC*.  trans-75.6-33.6174.1-64.7-172.9175.700111.2T22 I23 F68T22-E47 PolarHBondContact O-N 3.45Å; I23-E47 HydrophobicContact CG1-CB 3.98Å; E47-F68 HydrophobicContact CB-CE2 4.41Å
48G97.5Very high97.7Very high1 Ų142.7 Ų42.71%0.0125%0.25CC..EExtended strand (participates in β ladder)trans163.9-157.3178.500000112V24 H66V24-G48 PolarHBondContact N-O 3Å; V24-G48 VanDerWaalsContact N-O 3.1Å; G48-H66 CarbonylContact C-O 3.53Å; G48-H66 VanDerWaalsContact CA-O 3.24Å; G48-H66 WeakPolarHBondContact CA-O 3.41Å
49A98.5Very high97.7Very high0 Ų045.4 Ų45.40%026%0.261CS..EExtended strand (participates in β ladder)trans-139.3155.9179.500000112.3V24 V26 L60 I65 H66 V67 F68V24-A49 CarbonylContact O-C 3.56Å; V24-A49 WeakPolarHBondContact O-CA 3.33Å; V24-A49 WeakPolarHBondContact O-CB 3.48Å; V26-A49 HydrophobicContact CG2-CB 3.81Å; A49-L60 HydrophobicContact CB-CD1 4Å; A49-L60 HydrophobicContact CB-CD2 4.03Å; A49-I65 HydrophobicContact CB-CG2 4.06Å; A49-H66 PolarHBondContact N-O 3.02Å; A49-V67 CarbonylContact O-C 3.59Å; A49-V67 VanDerWaalsContact O-CA 3.28Å; A49-V67 WeakPolarHBondContact O-CA 3.49Å; A49-F68 PolarHBondContact O-N 3.43Å
50V98.7Very high97.8Very high3 Ų345.4 Ų45.42%0.01826%0.261CS..EExtended strand (participates in β ladder)trans-108.1131.3162.4-179.60000107.9I23 V24 V26 F68 L70 V73 L76 I106I23-V50 HydrophobicContact CG2-CG2 3.94Å; V24-V50 PolarHBondContact O-N 2.95Å; V26-V50 PolarHBondContact N-O 3.23Å; V50-F68 HydrophobicContact CG2-CB 4.2Å; V50-L70 HydrophobicContact CG1-CB 3.84Å; V50-L70 HydrophobicContact CG1-CD1 3.97Å; V50-L70 HydrophobicContact CG1-CG 4.42Å; V50-L70 HydrophobicContact CG2-CD1 4.35Å; V50-V73 HydrophobicContact CG2-CG2 3.97Å; V50-L76 HydrophobicContact CB-CD1 4.23Å; V50-L76 HydrophobicContact CB-CD2 4.43Å; V50-L76 HydrophobicContact CG2-CD1 4.35Å; V50-L76 HydrophobicContact CG2-CD2 3.95Å; V50-I106 HydrophobicContact CG1-CD1 3.77Å; V50-I106 HydrophobicContact CG1-CG1 4.03Å
51S98.3Very high97.8Very high15 Ų1550.9 Ų50.911%0.10528%0.281CS..EExtended strand (participates in β ladder)trans-106.9137.2-170.7-177.30000112.9S53 S56 T57 I106S51-S53 PolarHBondContact OG-O 3.37Å; S51-S56 WeakPolarHBondContact OG-CB 3.49Å; S51-T57 WeakPolarHBondContact CB-OG1 3.2Å; S51-T57 PolarHBondContact OG-N 2.98Å; S51-T57 PolarHBondContact OG-OG1 2.75Å; S51-I106 WeakPolarHBondContact O-CD1 3.42Å
52S98.4Very high97.8Very high0 Ų050.9 Ų50.90%028%0.284CS..SBendtrans-86-3.1179550000115.2V26 G27 T28 R102V26-S52 WeakPolarHBondContact O-CB 3.18Å; V26-S52 PolarHBondContact O-N 3Å; V26-S52 PolarHBondContact O-OG 3.43Å; G27-S52 WeakPolarHBondContact CA-OG 3.34Å; G27-S52 PolarHBondContact O-OG 3.24Å; T28-S52 PolarHBondContact N-OG 3.01Å; T28-S52 PolarHBondContact OG1-OG 2.96Å; S52-R102 WeakPolarHBondContact O-CB 3.31Å
53S98.4Very high97.9Very high4 Ų452.2 Ų52.23%0.02829%0.291CS..SBendtrans-156.3164.817562.20000112.6T28 S51 A55 S56 T57 D163T28-S53 VanDerWaalsContact CG2-OG 3.27Å; T28-S53 WeakPolarHBondContact CG2-OG 3.32Å; T28-S53 WeakPolarHBondContact OG1-CB 3.41Å; T28-S53 PolarHBondContact OG1-OG 2.95Å; S51-S53 PolarHBondContact OG-O 3.37Å; S53-A55 VanDerWaalsContact C-N 3.3Å; S53-S56 PolarHBondContact O-N 3.42Å; S53-S56 WeakPolarHBondContact OG-CB 3.24Å; S53-S56 PolarHBondContact OG-N 3.21Å; S53-S56 PolarHBondContact OG-OG 3.35Å; S53-T57 WeakPolarHBondContact O-CB 3.38Å; S53-T57 PolarHBondContact O-N 3.04Å; S53-T57 PolarHBondContact O-OG1 2.67Å; S53-D163 VanDerWaalsContact CA-OD2 3.27Å; S53-D163 WeakPolarHBondContact CA-OD2 3.43Å; S53-D163 WeakPolarHBondContact CB-OD2 3.34Å
54D97.7Very high98Very high79 Ų7949.9 Ų49.942%0.42230%0.297SS..Hα-helixtrans-62.6-40.3172.2-66.8-8.5000110.7S56 T57 E58 R102 D163D54-S56 PolarHBondContact O-N 3.33Å; D54-T57 WeakPolarHBondContact O-CB 3.05Å; D54-T57 PolarHBondContact O-N 3.14Å; D54-T57 VanDerWaalsContact O-N 3.15Å; D54-E58 WeakPolarHBondContact O-CG 3.44Å; D54-E58 PolarHBondContact O-N 3.32Å; D54-R102 IonicContact OD1-CZ 2.75Å; D54-R102 IonicContact OD1-NH1 3.98Å; D54-R102 PolarHBondContact OD1-NH1 2.94Å; D54-R102 IonicContact OD1-NH2 2.63Å; D54-D163 PolarHBondContact N-OD2 2.95Å
55A97.5Very high98.1Very high65 Ų6546.4 Ų46.454%0.53726%0.259SS..Hα-helixtrans-61.8-44.6176.600000113.1S53 T57 E58 K59S53-A55 VanDerWaalsContact C-N 3.3Å; A55-T57 VanDerWaalsContact C-N 3.31Å; A55-E58 PolarHBondContact O-N 2.62Å; A55-K59 PolarHBondContact O-N 2.94Å
56S98.4Very high98.2Very high6 Ų646.6 Ų46.64%0.04226%0.259CS..Hα-helixtrans-66.5-35.4174.7-71.90000111.6G27 T28 S51 S53 D54 K59 L60G27-S56 WeakPolarHBondContact O-CB 3.49Å; G27-S56 PolarHBondContact O-OG 3.07Å; T28-S56 PolarHBondContact OG1-OG 3.45Å; S51-S56 WeakPolarHBondContact OG-CB 3.49Å; S53-S56 PolarHBondContact O-N 3.42Å; S53-S56 WeakPolarHBondContact OG-CB 3.24Å; S53-S56 PolarHBondContact OG-N 3.21Å; S53-S56 PolarHBondContact OG-OG 3.35Å; D54-S56 PolarHBondContact O-N 3.33Å; S56-K59 PolarHBondContact O-N 2.92Å; S56-L60 WeakPolarHBondContact O-CB 3.35Å; S56-L60 WeakPolarHBondContact O-CD1 3.25Å; S56-L60 VanDerWaalsContact O-CG 3.3Å; S56-L60 WeakPolarHBondContact O-CG 3.42Å; S56-L60 PolarHBondContact O-N 3.37Å
57T98.6Very high98.2Very high24 Ų2447.2 Ų47.215%0.14726%0.264CS..Hα-helixtrans-62.6-46176.9-60.60000111.2S51 S53 D54 A55 K59 L60 K61 V67S51-T57 WeakPolarHBondContact CB-OG1 3.2Å; S51-T57 PolarHBondContact OG-N 2.98Å; S51-T57 PolarHBondContact OG-OG1 2.75Å; S53-T57 WeakPolarHBondContact O-CB 3.38Å; S53-T57 PolarHBondContact O-N 3.04Å; S53-T57 PolarHBondContact O-OG1 2.67Å; D54-T57 WeakPolarHBondContact O-CB 3.05Å; D54-T57 PolarHBondContact O-N 3.14Å; D54-T57 VanDerWaalsContact O-N 3.15Å; A55-T57 VanDerWaalsContact C-N 3.31Å; T57-K59 PolarHBondContact O-N 3.37Å; T57-L60 PolarHBondContact O-N 2.68Å; T57-K61 HydrophobicContact CG2-CD 4.03Å; T57-K61 WeakPolarHBondContact O-CB 3.34Å; T57-K61 WeakPolarHBondContact O-CG 3.32Å; T57-K61 PolarHBondContact O-N 3.31Å; T57-V67 HydrophobicContact CG2-CG1 4.26Å; T57-V67 HydrophobicContact CG2-CG2 4.47Å
58E98.4Very high98.3Very high142 Ų14243.6 Ų43.666%0.66425%0.247SC*.Hα-helixtrans-59.7-45.4176.9-73.2179.317200111.6D54 A55 K61 S62D54-E58 WeakPolarHBondContact O-CG 3.44Å; D54-E58 PolarHBondContact O-N 3.32Å; A55-E58 PolarHBondContact O-N 2.62Å; E58-K61 PolarHBondContact O-N 3.22Å; E58-S62 PolarHBondContact O-N 3.48Å
59K98.5Very high98.3Very high57 Ų5747.6 Ų47.625%0.24827%0.268CS..Hα-helixtrans-65.5-44.5179.8-167.9177.1170.367.80112A33 I36 D37 A55 S56 T57 K61 S62 L63A33-K59 HydrophobicContact CB-CD 4.02Å; A33-K59 WeakPolarHBondContact O-CE 3.48Å; I36-K59 HydrophobicContact CB-CD 4.06Å; I36-K59 HydrophobicContact CB-CG 4.42Å; I36-K59 HydrophobicContact CD1-CB 4.39Å; I36-K59 HydrophobicContact CD1-CD 4.11Å; I36-K59 HydrophobicContact CG2-CB 4.22Å; I36-K59 HydrophobicContact CG2-CD 3.89Å; I36-K59 HydrophobicContact CG2-CG 3.69Å; D37-K59 WeakPolarHBondContact OD1-CE 3.3Å; D37-K59 IonicContact OD1-NZ 3.67Å; D37-K59 PolarHBondContact OD1-NZ 2.63Å; D37-K59 WeakPolarHBondContact OD2-CE 3.47Å; D37-K59 IonicContact OD2-NZ 3.73Å; D37-K59 PolarHBondContact OD2-NZ 2.79Å; A55-K59 PolarHBondContact O-N 2.94Å; S56-K59 PolarHBondContact O-N 2.92Å; T57-K59 PolarHBondContact O-N 3.37Å; K59-K61 VanDerWaalsContact C-N 3.34Å; K59-K61 PolarHBondContact O-N 2.74Å; K59-S62 PolarHBondContact O-N 3Å; K59-S62 PolarHBondContact O-OG 2.56Å; K59-L63 PolarHBondContact O-N 3.48Å
60L98.8Very high98.3Very high0 Ų049.4 Ų49.40%028%0.277CS..Hα-helixtrans-57.3-47.6175-74.4163000111.3V26 I36 L39 A49 S56 T57 S62 L63 G64 I65 V67V26-L60 HydrophobicContact CB-CD1 4.19Å; V26-L60 HydrophobicContact CG1-CD1 4.22Å; V26-L60 HydrophobicContact CG2-CD1 4.27Å; V26-L60 HydrophobicContact CG2-CD2 4.24Å; I36-L60 HydrophobicContact CD1-CG 4.46Å; I36-L60 HydrophobicContact CG1-CD2 4.26Å; I36-L60 HydrophobicContact CG1-CG 4.43Å; I36-L60 HydrophobicContact CG2-CD2 3.93Å; I36-L60 HydrophobicContact CG2-CG 4.17Å; L39-L60 HydrophobicContact CD2-CD2 4.34Å; A49-L60 HydrophobicContact CB-CD1 4Å; A49-L60 HydrophobicContact CB-CD2 4.03Å; S56-L60 WeakPolarHBondContact O-CB 3.35Å; S56-L60 WeakPolarHBondContact O-CD1 3.25Å; S56-L60 VanDerWaalsContact O-CG 3.3Å; S56-L60 WeakPolarHBondContact O-CG 3.42Å; S56-L60 PolarHBondContact O-N 3.37Å; T57-L60 PolarHBondContact O-N 2.68Å; L60-S62 VanDerWaalsContact C-N 3.34Å; L60-S62 PolarHBondContact O-N 3.42Å; L60-L63 PolarHBondContact O-N 3.27Å; L60-L63 VanDerWaalsContact O-N 3.14Å; L60-G64 PolarHBondContact O-N 2.87Å; L60-I65 HydrophobicContact CB-CB 4.4Å; L60-I65 HydrophobicContact CD2-CB 4.17Å; L60-I65 HydrophobicContact CD2-CD1 3.78Å; L60-I65 HydrophobicContact CD2-CG2 4Å; L60-I65 PolarHBondContact O-N 3.25Å; L60-V67 HydrophobicContact CB-CG2 3.69Å; L60-V67 HydrophobicContact CD1-CG2 4.08Å
61K98.5Very high98.3Very high133 Ų13356.5 Ų56.558%0.57832%0.315SS*.Hα-helixtrans-61.7-38.9177.3-73.9176.5178.1175.30112.3T57 E58 K59 L63 G64 V67T57-K61 HydrophobicContact CG2-CD 4.03Å; T57-K61 WeakPolarHBondContact O-CB 3.34Å; T57-K61 WeakPolarHBondContact O-CG 3.32Å; T57-K61 PolarHBondContact O-N 3.31Å; E58-K61 PolarHBondContact O-N 3.22Å; K59-K61 VanDerWaalsContact C-N 3.34Å; K59-K61 PolarHBondContact O-N 2.74Å; K61-L63 PolarHBondContact O-N 2.66Å; K61-G64 PolarHBondContact O-N 2.8Å; K61-V67 HydrophobicContact CG-CG2 4.15Å
62S98.3Very high98.2Very high91 Ų9162.1 Ų62.164%0.63634%0.34SS*.Hα-helixtrans-63-24.9177.277.60000113.8E58 K59 L60E58-S62 PolarHBondContact O-N 3.48Å; K59-S62 PolarHBondContact O-N 3Å; K59-S62 PolarHBondContact O-OG 2.56Å; L60-S62 VanDerWaalsContact C-N 3.34Å; L60-S62 PolarHBondContact O-N 3.42Å
63L98.3Very high98Very high49 Ų4962.9 Ų62.926%0.25734%0.344SS..THydrogen-bonded Turntrans-90.5-3.4175.3-63176.7000112.5I36 K43 K59 L60 K61 I65I36-L63 HydrophobicContact CG2-CD1 3.75Å; I36-L63 VanDerWaalsContact O-CD1 3.26Å; I36-L63 WeakPolarHBondContact O-CD1 3.26Å; K43-L63 VanDerWaalsContact CD-O 3.27Å; K43-L63 WeakPolarHBondContact CD-O 3.37Å; K43-L63 PolarHBondContact NZ-O 3Å; K59-L63 PolarHBondContact O-N 3.48Å; L60-L63 PolarHBondContact O-N 3.27Å; L60-L63 VanDerWaalsContact O-N 3.14Å; K61-L63 PolarHBondContact O-N 2.66Å; L63-I65 HydrophobicContact CB-CD1 4.34Å; L63-I65 HydrophobicContact CB-CG1 4.44Å
64G98.4Very high97.6Very high54 Ų5470.9 Ų70.956%0.55739%0.387SS*.THydrogen-bonded Turntrans72.428.2-176.200000113.3L60 K61L60-G64 PolarHBondContact O-N 2.87Å; K61-G64 PolarHBondContact O-N 2.8Å
65I98.5Very high97.2Very high8 Ų870.2 Ų70.24%0.04139%0.388CS..  trans-84.2129.5169.8-64.3165.8000107.7L39 K43 I46 A49 L60 L63L39-I65 HydrophobicContact CB-CD1 4.34Å; L39-I65 HydrophobicContact CD2-CD1 4.19Å; L39-I65 HydrophobicContact CG-CD1 4.14Å; K43-I65 HydrophobicContact CB-CD1 4.48Å; K43-I65 HydrophobicContact CB-CG1 3.77Å; I46-I65 HydrophobicContact CD1-CG2 4.23Å; A49-I65 HydrophobicContact CB-CG2 4.06Å; L60-I65 HydrophobicContact CB-CB 4.4Å; L60-I65 HydrophobicContact CD2-CB 4.17Å; L60-I65 HydrophobicContact CD2-CD1 3.78Å; L60-I65 HydrophobicContact CD2-CG2 4Å; L60-I65 PolarHBondContact O-N 3.25Å; L63-I65 HydrophobicContact CB-CD1 4.34Å; L63-I65 HydrophobicContact CB-CG1 4.44Å
66H98.2Very high97.1Very high111 Ų11167.1 Ų67.151%0.51436%0.363SS..  trans-67.8134.5174.7-174.165.8000110G48 A49 F68G48-H66 CarbonylContact C-O 3.53Å; G48-H66 VanDerWaalsContact CA-O 3.24Å; G48-H66 WeakPolarHBondContact CA-O 3.41Å; A49-H66 PolarHBondContact N-O 3.02Å; H66-F68 AromaticContact CD2-CD1 3.96Å; H66-F68 AromaticContact CD2-CD2 3.79Å; H66-F68 AromaticContact CD2-CE1 3.69Å; H66-F68 AromaticContact CD2-CE2 3.52Å; H66-F68 AromaticContact CD2-CZ 3.47Å; H66-F68 VanDerWaalsContact CD2-CZ 3.47Å; H66-F68 WeakPolarHBondContact CD2-CZ 3.47Å; H66-F68 AromaticContact NE2-CD1 3.81Å; H66-F68 AromaticContact NE2-CE1 3.67Å; H66-F68 AromaticContact NE2-CZ 3.96Å
67V98.5Very high96.9Very high31 Ų3168.1 Ų68.119%0.18837%0.374CS..EExtended strand (participates in β ladder)trans-113114.3-179.9-175.70000108.2A49 T57 L60 K61A49-V67 CarbonylContact O-C 3.59Å; A49-V67 VanDerWaalsContact O-CA 3.28Å; A49-V67 WeakPolarHBondContact O-CA 3.49Å; T57-V67 HydrophobicContact CG2-CG1 4.26Å; T57-V67 HydrophobicContact CG2-CG2 4.47Å; L60-V67 HydrophobicContact CB-CG2 3.69Å; L60-V67 HydrophobicContact CD1-CG2 4.08Å; K61-V67 HydrophobicContact CG-CG2 4.15Å
68F98.3Very high96.8Very high43 Ų4367.6 Ų67.619%0.18937%0.37CS..EExtended strand (participates in β ladder)trans-83147.2174.9-68.5-84.9000110.4I23 E47 A49 V50 H66 V73I23-F68 HydrophobicContact CD1-CD2 3.81Å; I23-F68 HydrophobicContact CD1-CE2 3.72Å; I23-F68 HydrophobicContact CD1-CG 4.25Å; I23-F68 HydrophobicContact CD1-CZ 4.11Å; I23-F68 HydrophobicContact CG1-CD2 4.1Å; I23-F68 HydrophobicContact CG1-CE2 3.85Å; I23-F68 HydrophobicContact CG2-CD2 3.99Å; E47-F68 HydrophobicContact CB-CE2 4.41Å; A49-F68 PolarHBondContact O-N 3.43Å; V50-F68 HydrophobicContact CG2-CB 4.2Å; H66-F68 AromaticContact CD2-CD1 3.96Å; H66-F68 AromaticContact CD2-CD2 3.79Å; H66-F68 AromaticContact CD2-CE1 3.69Å; H66-F68 AromaticContact CD2-CE2 3.52Å; H66-F68 AromaticContact CD2-CZ 3.47Å; H66-F68 VanDerWaalsContact CD2-CZ 3.47Å; H66-F68 WeakPolarHBondContact CD2-CZ 3.47Å; H66-F68 AromaticContact NE2-CD1 3.81Å; H66-F68 AromaticContact NE2-CE1 3.67Å; H66-F68 AromaticContact NE2-CZ 3.96Å; F68-V73 HydrophobicContact CB-CG2 3.88Å; F68-V73 HydrophobicContact CG-CG2 4.28Å
69D98Very high96.8Very high84 Ų8460.8 Ų60.845%0.44934%0.338SS..  trans-70.5141.5160.4-170.6-83.8000109N71 E72D69-N71 PolarHBondContact O-N 2.88Å; D69-N71 VanDerWaalsContact O-N 3.15Å; D69-N71 WeakPolarHBondContact OD1-CB 3.42Å; D69-N71 PolarHBondContact OD1-N 3.34Å; D69-N71 PolarHBondContact OD1-ND2 2.79Å; D69-E72 HydrophobicContact CB-CG 4.19Å; D69-E72 VanDerWaalsContact CB-OE1 3.3Å; D69-E72 WeakPolarHBondContact CB-OE1 3.49Å; D69-E72 PolarHBondContact N-OE1 2.84Å; D69-E72 WeakPolarHBondContact O-CB 3.15Å; D69-E72 PolarHBondContact O-N 3Å
70L98Very high96.9Very high38 Ų3858.1 Ų58.120%0.19933%0.326CS..G310 helixtrans-60.9-26.8-178.5-175.962.5000112.1V50 E72 V73 L76 I105 I106 V109V50-L70 HydrophobicContact CG1-CB 3.84Å; V50-L70 HydrophobicContact CG1-CD1 3.97Å; V50-L70 HydrophobicContact CG1-CG 4.42Å; V50-L70 HydrophobicContact CG2-CD1 4.35Å; L70-E72 PolarHBondContact O-N 3.14Å; L70-V73 PolarHBondContact O-N 3.14Å; L70-L76 HydrophobicContact CD1-CD1 3.95Å; L70-I105 HydrophobicContact CD2-CG2 3.47Å; L70-I105 VanDerWaalsContact CD2-CG2 3.47Å; L70-I106 HydrophobicContact CD2-CG1 4.19Å; L70-V109 HydrophobicContact CD1-CB 4.3Å; L70-V109 HydrophobicContact CD1-CG1 4.15Å; L70-V109 HydrophobicContact CD1-CG2 4.28Å; L70-V109 HydrophobicContact CD2-CG2 4.14Å
71N98Very high96.9Very high153 Ų15358.1 Ų58.182%0.81833%0.326SS*.G310 helixtrans-69.5-12.2176.8-62.2-70.9000113.5D69D69-N71 PolarHBondContact O-N 2.88Å; D69-N71 VanDerWaalsContact O-N 3.15Å; D69-N71 WeakPolarHBondContact OD1-CB 3.42Å; D69-N71 PolarHBondContact OD1-N 3.34Å; D69-N71 PolarHBondContact OD1-ND2 2.79Å
72E96.8Very high96.9Very high133 Ų13352.2 Ų52.262%0.62130%0.303SS*.G310 helixtrans-90.9-1.7176.8-59176.2-88.600112.5D69 L70D69-E72 HydrophobicContact CB-CG 4.19Å; D69-E72 VanDerWaalsContact CB-OE1 3.3Å; D69-E72 WeakPolarHBondContact CB-OE1 3.49Å; D69-E72 PolarHBondContact N-OE1 2.84Å; D69-E72 WeakPolarHBondContact O-CB 3.15Å; D69-E72 PolarHBondContact O-N 3Å; L70-E72 PolarHBondContact O-N 3.14Å
73V94.5Very high96.9Very high16 Ų1648.5 Ų48.510%0.09728%0.278CS..  trans-126.9120.7-169.2-1750000110.6I23 V50 F68 L70 S75 L76I23-V73 HydrophobicContact CD1-CB 4.5Å; I23-V73 HydrophobicContact CD1-CG1 4.02Å; I23-V73 HydrophobicContact CD1-CG2 3.69Å; I23-V73 HydrophobicContact CG2-CG2 4.46Å; V50-V73 HydrophobicContact CG2-CG2 3.97Å; F68-V73 HydrophobicContact CB-CG2 3.88Å; F68-V73 HydrophobicContact CG-CG2 4.28Å; L70-V73 PolarHBondContact O-N 3.14Å; V73-S75 WeakPolarHBondContact CG1-O 3.16Å; V73-L76 HydrophobicContact CG1-CD2 3.92Å; V73-L76 HydrophobicContact CG1-CG 4.27Å
74D89Confident96.9Very high172 Ų17247.8 Ų47.892%0.9227%0.274SS*.SBendtrans-73.6-36-179.6-70.5-29.4000113
75S89.9Confident96.9Very high65 Ų6545.6 Ų45.646%0.45525%0.25SC..  trans-152.6155178.170.30000112.5V73V73-S75 WeakPolarHBondContact CG1-O 3.16Å
76L95.8Very high96.9Very high0 Ų045.3 Ų45.30%025%0.248CC..EExtended strand (participates in β ladder)trans-117.7123.5173.9-69.3170000109.3I23 V50 L70 V73 I78 I106 V109 A110 E111I23-L76 HydrophobicContact CB-CD2 3.98Å; I23-L76 HydrophobicContact CG2-CD2 3.61Å; V50-L76 HydrophobicContact CB-CD1 4.23Å; V50-L76 HydrophobicContact CB-CD2 4.43Å; V50-L76 HydrophobicContact CG2-CD1 4.35Å; V50-L76 HydrophobicContact CG2-CD2 3.95Å; L70-L76 HydrophobicContact CD1-CD1 3.95Å; V73-L76 HydrophobicContact CG1-CD2 3.92Å; V73-L76 HydrophobicContact CG1-CG 4.27Å; L76-I78 VanDerWaalsContact C-N 3.32Å; L76-I78 PolarHBondContact O-N 3.24Å; L76-I106 HydrophobicContact CD1-CG2 3.55Å; L76-V109 HydrophobicContact CG-CG1 4.46Å; L76-A110 HydrophobicContact CB-CB 4.07Å; L76-A110 CarbonylContact O-C 3.52Å; L76-A110 VanDerWaalsContact O-CA 3.27Å; L76-A110 WeakPolarHBondContact O-CA 3.17Å; L76-E111 PolarHBondContact O-N 2.84Å
77G92.8Very high96.9Very high26 Ų2640.7 Ų40.727%0.26823%0.227SC..EExtended strand (participates in β ladder)trans-62.4-41.2179.200000112.1K112G77-K112 PolarHBondContact O-N 2.98Å
78I98.1Very high96.8Very high13 Ų1342.6 Ų42.67%0.06725%0.254CS..EExtended strand (participates in β ladder)trans-13815317471.4173.8000112V18 V24 G25 L76 V80 K112 I114V18-I78 HydrophobicContact CB-CD1 4.49Å; V18-I78 HydrophobicContact CG2-CD1 3.8Å; V24-I78 HydrophobicContact CG1-CD1 4.13Å; V24-I78 HydrophobicContact CG1-CG1 3.95Å; G25-I78 PolarHBondContact N-O 3.16Å; L76-I78 VanDerWaalsContact C-N 3.32Å; L76-I78 PolarHBondContact O-N 3.24Å; I78-V80 HydrophobicContact CD1-CG2 3.6Å; I78-V80 HydrophobicContact CG1-CG2 4.17Å; I78-K112 CarbonylContact C-O 3.55Å; I78-K112 VanDerWaalsContact CA-O 3.26Å; I78-K112 WeakPolarHBondContact CA-O 3.38Å; I78-K112 HydrophobicContact CG2-CB 4.29Å; I78-I114 HydrophobicContact CB-CG1 4.42Å
79Y98.8Very high96.8Very high0 Ų047.4 Ų47.40%028%0.276CS..EExtended strand (participates in β ladder)trans-120.7126160.6176.4-114.5000108.9G25 G27 D81 E103 I106 A107 A110 K112 F113 I114G25-Y79 VanDerWaalsContact C-CD2 3.48Å; G25-Y79 WeakPolarHBondContact O-CA 3.3Å; G27-Y79 WeakPolarHBondContact CA-OH 3.14Å; Y79-D81 HydrophobicContact CD1-CB 4.09Å; Y79-D81 HydrophobicContact CE1-CB 3.36Å; Y79-D81 WeakPolarHBondContact CE1-OD2 3.48Å; Y79-D81 HydrophobicContact CE2-CB 4.41Å; Y79-D81 VanDerWaalsContact OH-CG 3.25Å; Y79-D81 PolarHBondContact OH-OD2 3.29Å; Y79-E103 VanDerWaalsContact OH-CA 3.26Å; Y79-E103 WeakPolarHBondContact OH-CA 3.49Å; Y79-E103 VanDerWaalsContact OH-CB 3.32Å; Y79-E103 WeakPolarHBondContact OH-CB 3.48Å; Y79-E103 WeakPolarHBondContact OH-CG 3.36Å; Y79-I106 HydrophobicContact CD2-CB 3.99Å; Y79-I106 HydrophobicContact CD2-CG2 3.23Å; Y79-I106 HydrophobicContact CE2-CB 3.85Å; Y79-I106 HydrophobicContact CE2-CD1 4.49Å; Y79-I106 HydrophobicContact CE2-CG2 3.55Å; Y79-I106 HydrophobicContact CG-CG2 4.01Å; Y79-A107 HydrophobicContact CD1-CB 3.95Å; Y79-A107 HydrophobicContact CE1-CB 4.07Å; Y79-A110 VanDerWaalsContact CB-CB 3.41Å; Y79-K112 PolarHBondContact N-O 3.21Å; Y79-F113 AromaticContact CD1-CD1 3.45Å; Y79-F113 HydrophobicContact CD1-CD1 3.45Å; Y79-F113 VanDerWaalsContact CD1-CD1 3.45Å; Y79-F113 AromaticContact CD1-CE1 3.38Å; Y79-F113 HydrophobicContact CD1-CE1 3.38Å; Y79-F113 HydrophobicContact CD1-CG 4.13Å; Y79-F113 HydrophobicContact CD1-CZ 4.01Å; Y79-F113 AromaticContact CE1-CD1 3.97Å; Y79-F113 HydrophobicContact CE1-CD1 3.97Å; Y79-F113 AromaticContact CE1-CE1 3.39Å; Y79-F113 HydrophobicContact CE1-CE1 3.39Å; Y79-F113 AromaticContact CE1-CZ 3.85Å; Y79-F113 HydrophobicContact CE1-CZ 3.85Å; Y79-F113 WeakPolarHBondContact O-CA 3.36Å; Y79-I114 PolarHBondContact O-N 2.99Å
80V98.9Very high96.8Very high0 Ų043.7 Ų43.70%026%0.257CS..EExtended strand (participates in β ladder)trans-114.4121.3180-175.30000109.8A14 G25 G27 F35 I78 I114 I116A14-V80 HydrophobicContact CB-CG1 3.74Å; A14-V80 HydrophobicContact CB-CG2 4.5Å; G25-V80 PolarHBondContact O-N 2.94Å; G27-V80 WeakPolarHBondContact CA-O 3.26Å; G27-V80 PolarHBondContact N-O 2.88Å; F35-V80 HydrophobicContact CB-CG1 4.42Å; F35-V80 HydrophobicContact CD1-CB 3.76Å; F35-V80 HydrophobicContact CD1-CG1 3.76Å; F35-V80 HydrophobicContact CD1-CG2 4.42Å; F35-V80 HydrophobicContact CD2-CG1 4.01Å; F35-V80 HydrophobicContact CE1-CB 3.49Å; F35-V80 VanDerWaalsContact CE1-CB 3.49Å; F35-V80 HydrophobicContact CE1-CG1 3.95Å; F35-V80 HydrophobicContact CE1-CG2 3.75Å; F35-V80 HydrophobicContact CE2-CB 4.3Å; F35-V80 HydrophobicContact CE2-CG1 4.17Å; F35-V80 HydrophobicContact CE2-CG2 4.01Å; F35-V80 HydrophobicContact CG-CB 4.28Å; F35-V80 HydrophobicContact CG-CG1 3.79Å; F35-V80 HydrophobicContact CZ-CB 3.78Å; F35-V80 HydrophobicContact CZ-CG1 4.14Å; F35-V80 HydrophobicContact CZ-CG2 3.5Å; I78-V80 HydrophobicContact CD1-CG2 3.6Å; I78-V80 HydrophobicContact CG1-CG2 4.17Å; V80-I114 WeakPolarHBondContact CA-O 3.26Å; V80-I114 HydrophobicContact CG2-CB 4.17Å; V80-I114 HydrophobicContact CG2-CG1 4.38Å; V80-I116 HydrophobicContact CG1-CD1 3.82Å; V80-I116 HydrophobicContact CG1-CG1 4.14Å; V80-I116 HydrophobicContact CG1-CG2 4.04Å
81D98.8Very high96.8Very high0 Ų043 Ų430%025%0.252CS..EExtended strand (participates in β ladder)trans-155.4162-175.8-162.26.2000113G27 T28 Y79 K94 E103 F113 I114 C115 I116G27-D81 WeakPolarHBondContact CA-OD1 3.48Å; T28-D81 PolarHBondContact N-OD1 2.78Å; Y79-D81 HydrophobicContact CD1-CB 4.09Å; Y79-D81 HydrophobicContact CE1-CB 3.36Å; Y79-D81 WeakPolarHBondContact CE1-OD2 3.48Å; Y79-D81 HydrophobicContact CE2-CB 4.41Å; Y79-D81 VanDerWaalsContact OH-CG 3.25Å; Y79-D81 PolarHBondContact OH-OD2 3.29Å; D81-K94 IonicContact OD1-NZ 3.81Å; D81-K94 WeakPolarHBondContact OD2-CE 3.43Å; D81-K94 IonicContact OD2-NZ 3.59Å; D81-K94 PolarHBondContact OD2-NZ 3.03Å; D81-E103 WeakPolarHBondContact OD2-CG 3.46Å; D81-F113 HydrophobicContact CB-CZ 4.07Å; D81-I114 PolarHBondContact N-O 3.48Å; D81-I114 VanDerWaalsContact N-O 3.14Å; D81-C115 CarbonylContact O-C 3.52Å; D81-C115 VanDerWaalsContact O-CA 3.29Å; D81-C115 WeakPolarHBondContact O-CA 3.49Å; D81-I116 WeakPolarHBondContact O-CG1 3.47Å; D81-I116 PolarHBondContact O-N 3.08Å
82G98.3Very high96.9Very high9 Ų935.8 Ų35.89%0.09321%0.213CC..  trans-86.6173.3174.400000113.9K94 I116G82-K94 WeakPolarHBondContact O-CD 3.29Å; G82-K94 PolarHBondContact O-NZ 3.28Å; G82-I116 WeakPolarHBondContact CA-O 3.29Å
83A98.6Very high97Very high13 Ų1329.4 Ų29.411%0.10718%0.184CC..  trans-135.5151.8171.500000111.4M92 K94A83-M92 HydrophobicContact CB-CB 4.09Å; A83-M92 HydrophobicContact CB-CG 3.98Å; A83-M92 HydrophobicContact CB-SD 3.97Å; A83-K94 HydrophobicContact CB-CG 4.25Å
84D98.6Very high97.2Very high34 Ų3428.9 Ų28.918%0.18218%0.18CC..SBendtrans-80-37170.9-62.9-59.1000110.3I93 K94 G95 G96 K121 F129D84-I93 HydrophobicContact CB-CG2 4.41Å; D84-I93 WeakPolarHBondContact CB-O 3.34Å; D84-I93 PolarHBondContact N-O 3Å; D84-K94 VanDerWaalsContact OD2-C 3.28Å; D84-K94 VanDerWaalsContact OD2-CA 3.31Å; D84-K94 WeakPolarHBondContact OD2-CA 3.43Å; D84-G95 PolarHBondContact OD2-N 3.01Å; D84-G95 VanDerWaalsContact OD2-N 3.13Å; D84-G96 PolarHBondContact OD2-N 3.16Å; D84-K121 WeakPolarHBondContact O-CD 3.39Å; D84-F129 HydrophobicContact CB-CB 4.45Å; D84-F129 HydrophobicContact CB-CD1 3.54Å; D84-F129 HydrophobicContact CB-CD2 3.9Å; D84-F129 HydrophobicContact CB-CE1 3.62Å; D84-F129 HydrophobicContact CB-CE2 3.96Å; D84-F129 HydrophobicContact CB-CG 3.69Å; D84-F129 HydrophobicContact CB-CZ 3.82Å; D84-F129 WeakPolarHBondContact OD1-CZ 3.35Å
85E98.7Very high97.6Very high8 Ų820.8 Ų20.84%0.03714%0.137CC..EExtended strand (participates in β ladder)trans-143.4149.9168.5-67.9-175.7156.400110.8M92 I93 K121 V123 L126 G127 K128 F129E85-M92 CarbonylContact O-C 3.59Å; E85-M92 WeakPolarHBondContact O-CA 3.28Å; E85-M92 WeakPolarHBondContact O-CB 3.44Å; E85-I93 HydrophobicContact CB-CB 4.22Å; E85-I93 PolarHBondContact N-O 2.92Å; E85-I93 PolarHBondContact O-N 3.27Å; E85-I93 WeakPolarHBondContact OE2-CD1 3.42Å; E85-K121 CarbonylContact C-O 3.59Å; E85-K121 WeakPolarHBondContact CA-O 3.43Å; E85-V123 HydrophobicContact CB-CG2 3.92Å; E85-V123 HydrophobicContact CG-CG1 4.18Å; E85-V123 HydrophobicContact CG-CG2 4.27Å; E85-L126 HydrophobicContact CB-CD2 3.69Å; E85-G127 PolarHBondContact OE2-N 3.23Å; E85-K128 VanDerWaalsContact OE1-CB 3.29Å; E85-K128 WeakPolarHBondContact OE1-CB 3.41Å; E85-K128 PolarHBondContact OE1-N 2.97Å; E85-F129 HydrophobicContact CG-CB 3.65Å; E85-F129 PolarHBondContact OE1-N 3.38Å
86I98.7Very high98Very high2 Ų219.1 Ų19.11%0.0113%0.13CC..EExtended strand (participates in β ladder)trans-139133.5170.1-172.6166.6000110.2M90 Q91 M92 C115 K121 Q122 V123 A203 A206 I208I86-M90 HydrophobicContact CD1-CE 4.37Å; I86-M90 HydrophobicContact CD1-SD 4.48Å; I86-Q91 WeakPolarHBondContact CA-O 3.4Å; I86-M92 HydrophobicContact CB-CG 3.95Å; I86-M92 HydrophobicContact CD1-CG 3.94Å; I86-M92 HydrophobicContact CD1-SD 4.22Å; I86-M92 HydrophobicContact CG1-CG 3.76Å; I86-C115 HydrophobicContact CD1-CB 4.12Å; I86-K121 PolarHBondContact N-O 3.2Å; I86-Q122 HydrophobicContact CG2-CG 4.16Å; I86-Q122 WeakPolarHBondContact O-CA 3.45Å; I86-V123 PolarHBondContact O-N 3.27Å; I86-A203 HydrophobicContact CD1-CB 4.39Å; I86-A206 HydrophobicContact CD1-CB 3.81Å; I86-I208 HydrophobicContact CG2-CD1 4.39Å
87N98.1Very high98.1Very high14 Ų1421.6 Ų21.68%0.07516%0.156CC..  trans-99.3174.7178.575.97000113.6H89 M90 Q91 V123 L126N87-H89 PolarHBondContact O-N 3.26Å; N87-H89 VanDerWaalsContact O-N 3.1Å; N87-H89 WeakPolarHBondContact OD1-CA 3.49Å; N87-H89 PolarHBondContact OD1-N 2.97Å; N87-M90 PolarHBondContact O-N 2.86Å; N87-M90 PolarHBondContact OD1-N 2.8Å; N87-Q91 PolarHBondContact N-O 3.43Å; N87-Q91 PolarHBondContact ND2-OE1 3.5Å; N87-Q91 WeakPolarHBondContact OD1-CB 3.48Å; N87-Q91 PolarHBondContact OD1-N 3.34Å; N87-Q91 PolarHBondContact OD1-O 2.96Å; N87-V123 VanDerWaalsContact CA-O 3.28Å; N87-V123 WeakPolarHBondContact CA-O 3.02Å; N87-L126 HydrophobicContact CB-CD2 4.12Å; N87-L126 HydrophobicContact CB-CG 4.14Å
88G96.5Very high98.3Very high72 Ų7221.1 Ų21.174%0.74215%0.15SC*.THydrogen-bonded Turntrans-62.4-13.4178.600000115.2
89H97.6Very high98.3Very high143 Ų14320.8 Ų20.866%0.66215%0.149SC*.THydrogen-bonded Turntrans-98.211.6175.3-61.9-65.3000113.1N87 Q91N87-H89 PolarHBondContact O-N 3.26Å; N87-H89 VanDerWaalsContact O-N 3.1Å; N87-H89 WeakPolarHBondContact OD1-CA 3.49Å; N87-H89 PolarHBondContact OD1-N 2.97Å; H89-Q91 HydrophobicContact CB-CG 4.2Å; H89-Q91 PolarHBondContact O-N 2.94Å
90M98Very high98.3Very high7 Ų720.8 Ų20.83%0.03415%0.149CC..SBendtrans63.321.9-179.1-47.2-62.7-74.900113.7I86 N87 G202 A203 A206 I217 K219I86-M90 HydrophobicContact CD1-CE 4.37Å; I86-M90 HydrophobicContact CD1-SD 4.48Å; N87-M90 PolarHBondContact O-N 2.86Å; N87-M90 PolarHBondContact OD1-N 2.8Å; M90-G202 CarbonylContact O-C 3.5Å; M90-G202 VanDerWaalsContact O-CA 3.28Å; M90-G202 WeakPolarHBondContact O-CA 3.49Å; M90-A203 HydrophobicContact CB-CB 4.34Å; M90-A203 VanDerWaalsContact CB-O 3.23Å; M90-A203 WeakPolarHBondContact CB-O 3.48Å; M90-A203 HydrophobicContact CE-CB 4.16Å; M90-A203 PolarHBondContact O-N 3.17Å; M90-A206 HydrophobicContact CE-CB 3.44Å; M90-A206 VanDerWaalsContact CE-CB 3.44Å; M90-A206 VanDerWaalsContact CE-N 3.33Å; M90-A206 HydrophobicContact SD-CB 4.42Å; M90-I217 HydrophobicContact CE-CB 4.5Å; M90-I217 HydrophobicContact CE-CG2 4.31Å; M90-I217 HydrophobicContact SD-CB 4.45Å; M90-I217 HydrophobicContact SD-CG2 3.74Å; M90-K219 HydrophobicContact CG-CB 4.25Å
91Q98.8Very high98.3Very high24 Ų2421.3 Ų21.311%0.11215%0.152CC..  trans-92144.5173.9-56162.1-3600108.7I86 N87 H89 L126 P179 F198 A199I86-Q91 WeakPolarHBondContact CA-O 3.4Å; N87-Q91 PolarHBondContact N-O 3.43Å; N87-Q91 PolarHBondContact ND2-OE1 3.5Å; N87-Q91 WeakPolarHBondContact OD1-CB 3.48Å; N87-Q91 PolarHBondContact OD1-N 3.34Å; N87-Q91 PolarHBondContact OD1-O 2.96Å; H89-Q91 HydrophobicContact CB-CG 4.2Å; H89-Q91 PolarHBondContact O-N 2.94Å; Q91-L126 HydrophobicContact CB-CD1 4.08Å; Q91-P179 HydrophobicContact CB-CB 4.34Å; Q91-P179 VanDerWaalsContact OE1-CG 3.29Å; Q91-F198 WeakPolarHBondContact CA-O 3.4Å; Q91-A199 HydrophobicContact CB-CB 4.21Å; Q91-A199 HydrophobicContact CG-CB 4.12Å
92M98.9Very high98.3Very high0 Ų024.5 Ų24.50%016%0.164CC..EExtended strand (participates in β ladder)trans-129.6152.3-169.3-60.2165.3-70.700113.1A83 E85 I86 K94 F113 C115 L197 F198 A203A83-M92 HydrophobicContact CB-CB 4.09Å; A83-M92 HydrophobicContact CB-CG 3.98Å; A83-M92 HydrophobicContact CB-SD 3.97Å; E85-M92 CarbonylContact O-C 3.59Å; E85-M92 WeakPolarHBondContact O-CA 3.28Å; E85-M92 WeakPolarHBondContact O-CB 3.44Å; I86-M92 HydrophobicContact CB-CG 3.95Å; I86-M92 HydrophobicContact CD1-CG 3.94Å; I86-M92 HydrophobicContact CD1-SD 4.22Å; I86-M92 HydrophobicContact CG1-CG 3.76Å; M92-K94 HydrophobicContact CB-CG 4.32Å; M92-K94 HydrophobicContact SD-CD 4.45Å; M92-F113 HydrophobicContact CE-CD2 4.13Å; M92-F113 HydrophobicContact CE-CE1 4.09Å; M92-F113 HydrophobicContact CE-CE2 3.64Å; M92-F113 HydrophobicContact CE-CZ 3.64Å; M92-F113 HydrophobicContact SD-CE2 3.81Å; M92-F113 HydrophobicContact SD-CZ 4.09Å; M92-C115 HydrophobicContact SD-CB 3.99Å; M92-L197 CarbonylContact O-C 3.6Å; M92-L197 WeakPolarHBondContact O-CA 3.49Å; M92-F198 HydrophobicContact CB-CB 4.24Å; M92-F198 HydrophobicContact CE-CB 3.77Å; M92-F198 HydrophobicContact CE-CD1 4.43Å; M92-F198 HydrophobicContact CE-CG 4.42Å; M92-F198 PolarHBondContact N-O 2.81Å; M92-F198 VanDerWaalsContact N-O 3.14Å; M92-F198 PolarHBondContact O-N 3.36Å; M92-A203 HydrophobicContact CE-CB 3.86Å; M92-A203 HydrophobicContact SD-CB 3.99Å
93I98.9Very high98.4Very high0 Ų024.2 Ų24.20%016%0.16CC..EExtended strand (participates in β ladder)trans-97.3132.7152.9-63.2-178.8000108.2D84 E85 L126 F129 L131 I176 G196 L197D84-I93 HydrophobicContact CB-CG2 4.41Å; D84-I93 WeakPolarHBondContact CB-O 3.34Å; D84-I93 PolarHBondContact N-O 3Å; E85-I93 HydrophobicContact CB-CB 4.22Å; E85-I93 PolarHBondContact N-O 2.92Å; E85-I93 PolarHBondContact O-N 3.27Å; E85-I93 WeakPolarHBondContact OE2-CD1 3.42Å; I93-L126 HydrophobicContact CD1-CB 4.12Å; I93-L126 HydrophobicContact CG1-CB 4.19Å; I93-L126 HydrophobicContact CG1-CD1 4.41Å; I93-L126 HydrophobicContact CG1-CD2 4.29Å; I93-F129 HydrophobicContact CG2-CD1 3.83Å; I93-L131 HydrophobicContact CG1-CD1 4.43Å; I93-L131 HydrophobicContact CG2-CD1 4.21Å; I93-I176 HydrophobicContact CD1-CD1 4.14Å; I93-G196 CarbonylContact C-O 3.51Å; I93-G196 WeakPolarHBondContact CA-O 3.34Å; I93-L197 HydrophobicContact CG1-CD2 4.05Å
94K98.9Very high98.4Very high4 Ų425.3 Ų25.32%0.01716%0.163CC..  trans-136.8165.1176.4-73.5179.253.350.20110.2D81 G82 A83 D84 M92 E103 F113 P132 G196 F198D81-K94 IonicContact OD1-NZ 3.81Å; D81-K94 WeakPolarHBondContact OD2-CE 3.43Å; D81-K94 IonicContact OD2-NZ 3.59Å; D81-K94 PolarHBondContact OD2-NZ 3.03Å; G82-K94 WeakPolarHBondContact O-CD 3.29Å; G82-K94 PolarHBondContact O-NZ 3.28Å; A83-K94 HydrophobicContact CB-CG 4.25Å; D84-K94 VanDerWaalsContact OD2-C 3.28Å; D84-K94 VanDerWaalsContact OD2-CA 3.31Å; D84-K94 WeakPolarHBondContact OD2-CA 3.43Å; M92-K94 HydrophobicContact CB-CG 4.32Å; M92-K94 HydrophobicContact SD-CD 4.45Å; K94-E103 WeakPolarHBondContact CE-OE2 3.44Å; K94-E103 IonicContact NZ-OE1 3.51Å; K94-E103 PolarHBondContact NZ-OE1 2.8Å; K94-E103 IonicContact NZ-OE2 3.57Å; K94-E103 PolarHBondContact NZ-OE2 3.48Å; K94-F113 HydrophobicContact CD-CZ 4.16Å; K94-P132 WeakPolarHBondContact O-CD 3.5Å; K94-P132 WeakPolarHBondContact O-CG 3.39Å; K94-G196 PolarHBondContact N-O 3.19Å; K94-G196 WeakPolarHBondContact O-CA 3.47Å; K94-F198 HydrophobicContact CB-CD2 3.82Å; K94-F198 HydrophobicContact CB-CE2 3.59Å; K94-F198 HydrophobicContact CB-CZ 4.28Å; K94-F198 HydrophobicContact CD-CD1 3.93Å; K94-F198 HydrophobicContact CD-CD2 3.81Å; K94-F198 HydrophobicContact CD-CE1 3.88Å; K94-F198 HydrophobicContact CD-CE2 3.8Å; K94-F198 HydrophobicContact CD-CG 3.89Å; K94-F198 HydrophobicContact CD-CZ 3.82Å; K94-F198 VanDerWaalsContact CE-CZ 3.48Å; K94-F198 HydrophobicContact CG-CD2 4.12Å; K94-F198 HydrophobicContact CG-CE2 4.18Å
95G98.4Very high98.4Very high2 Ų227.5 Ų27.52%0.02117%0.173CC..  trans109.65.3175.500000114.9D84 G97 A98 R157D84-G95 PolarHBondContact OD2-N 3.01Å; D84-G95 VanDerWaalsContact OD2-N 3.13Å; G95-G97 PolarHBondContact O-N 3Å; G95-A98 PolarHBondContact O-N 3.1Å; G95-R157 PolarHBondContact O-NH1 2.86Å; G95-R157 PolarHBondContact O-NH2 2.84Å
96G97.6Very high98.3Very high30 Ų3027.3 Ų27.331%0.30917%0.173SC..THydrogen-bonded Turntrans-53-36.1168.100000112.1D84 R157D84-G96 PolarHBondContact OD2-N 3.16Å; G96-R157 PolarHBondContact O-NH1 3.26Å
97G97.3Very high98.3Very high53 Ų5327.3 Ų27.355%0.54617%0.173SC..THydrogen-bonded Turntrans-845175.100000116.4G95 A99G95-G97 PolarHBondContact O-N 3Å; G97-A99 VanDerWaalsContact C-N 3.28Å; G97-A99 PolarHBondContact O-N 2.85Å
98A98.3Very high98.3Very high15 Ų1530.7 Ų30.712%0.12420%0.198CC..SBendtrans66.611.617900000117.4G95 V160 I168G95-A98 PolarHBondContact O-N 3.1Å; A98-V160 HydrophobicContact CB-CG1 3.87Å; A98-I168 HydrophobicContact CB-CD1 3.55Å
99A98.5Very high98.3Very high6 Ų629.5 Ų29.55%0.0518%0.176CC..  trans-100.48179.900000114.8T28 G97 T101 R102 E103T28-A99 HydrophobicContact CG2-CB 3.78Å; G97-A99 VanDerWaalsContact C-N 3.28Å; G97-A99 PolarHBondContact O-N 2.85Å; A99-T101 VanDerWaalsContact C-N 3.27Å; A99-T101 PolarHBondContact O-N 3.4Å; A99-R102 PolarHBondContact O-N 3.33Å; A99-R102 VanDerWaalsContact O-N 3.12Å; A99-E103 HydrophobicContact CB-CG 3.97Å; A99-E103 WeakPolarHBondContact O-CG 3.35Å; A99-E103 PolarHBondContact O-N 3.17Å
100L98.7Very high98.3Very high0 Ų023 Ų230%015%0.147CC..Hα-helixtrans-48.3-38.4-168.166.1169.9000115.8K104 P132 E134 I168L100-K104 VanDerWaalsContact O-CB 3.25Å; L100-K104 WeakPolarHBondContact O-CB 3.4Å; L100-K104 PolarHBondContact O-N 3.15Å; L100-P132 HydrophobicContact CD1-CB 4.27Å; L100-E134 HydrophobicContact CD1-CB 4.22Å; L100-E134 HydrophobicContact CD2-CB 4.06Å; L100-E134 HydrophobicContact CG-CB 4.3Å; L100-I168 HydrophobicContact CD2-CD1 3.97Å; L100-I168 HydrophobicContact CD2-CG1 4.47Å
101T98.9Very high98.3Very high11 Ų1129.1 Ų29.17%0.06718%0.176CC..Hα-helixtrans-67.5-51.7-178.4-68.90000111.2A99 K104 I105 E134 V193 T194A99-T101 VanDerWaalsContact C-N 3.27Å; A99-T101 PolarHBondContact O-N 3.4Å; T101-K104 PolarHBondContact O-N 3.35Å; T101-I105 HydrophobicContact CG2-CD1 3.8Å; T101-I105 WeakPolarHBondContact O-CD1 3.23Å; T101-I105 VanDerWaalsContact O-CG1 3.24Å; T101-I105 WeakPolarHBondContact O-CG1 3.2Å; T101-I105 PolarHBondContact O-N 3.05Å; T101-E134 VanDerWaalsContact CB-OE2 3.23Å; T101-E134 WeakPolarHBondContact CB-OE2 3.43Å; T101-E134 PolarHBondContact OG1-OE2 3.32Å; T101-V193 HydrophobicContact CG2-CG1 4.21Å; T101-T194 WeakPolarHBondContact CB-OG1 3.45Å; T101-T194 WeakPolarHBondContact OG1-CB 3.48Å; T101-T194 PolarHBondContact OG1-OG1 3.35Å
102R98.7Very high98.2Very high67 Ų6733.4 Ų33.425%0.25319%0.194SC..Hα-helixtrans-67.5-38.6179.7-71.5-174.3-175.3-174.65.8111.1S52 D54 A99 K104 I105 I106 D163 N164S52-R102 WeakPolarHBondContact O-CB 3.31Å; D54-R102 IonicContact OD1-CZ 2.75Å; D54-R102 IonicContact OD1-NH1 3.98Å; D54-R102 PolarHBondContact OD1-NH1 2.94Å; D54-R102 IonicContact OD1-NH2 2.63Å; A99-R102 PolarHBondContact O-N 3.33Å; A99-R102 VanDerWaalsContact O-N 3.12Å; R102-K104 VanDerWaalsContact C-N 3.33Å; R102-K104 PolarHBondContact O-N 2.92Å; R102-I105 PolarHBondContact O-N 3.37Å; R102-I106 WeakPolarHBondContact O-CG1 3.36Å; R102-I106 PolarHBondContact O-N 3.12Å; R102-D163 VanDerWaalsContact CZ-CB 3.47Å; R102-D163 IonicContact CZ-OD2 3.57Å; R102-D163 IonicContact NH1-OD2 3.59Å; R102-D163 PolarHBondContact NH2-O 2.72Å; R102-D163 VanDerWaalsContact NH2-O 3.17Å; R102-N164 PolarHBondContact NE-OD1 2.83Å
103E98.8Very high98.2Very high4 Ų433.4 Ų33.42%0.01919%0.194CC..Hα-helixtrans-56-46.7171.9-68.6176.1164.800111.6T28 Y79 D81 K94 A99 I106 A107 F198T28-E103 WeakPolarHBondContact CB-OE1 3.27Å; Y79-E103 VanDerWaalsContact OH-CA 3.26Å; Y79-E103 WeakPolarHBondContact OH-CA 3.49Å; Y79-E103 VanDerWaalsContact OH-CB 3.32Å; Y79-E103 WeakPolarHBondContact OH-CB 3.48Å; Y79-E103 WeakPolarHBondContact OH-CG 3.36Å; D81-E103 WeakPolarHBondContact OD2-CG 3.46Å; K94-E103 WeakPolarHBondContact CE-OE2 3.44Å; K94-E103 IonicContact NZ-OE1 3.51Å; K94-E103 PolarHBondContact NZ-OE1 2.8Å; K94-E103 IonicContact NZ-OE2 3.57Å; K94-E103 PolarHBondContact NZ-OE2 3.48Å; A99-E103 HydrophobicContact CB-CG 3.97Å; A99-E103 WeakPolarHBondContact O-CG 3.35Å; A99-E103 PolarHBondContact O-N 3.17Å; E103-I106 PolarHBondContact O-N 2.83Å; E103-A107 VanDerWaalsContact O-CB 3.26Å; E103-A107 WeakPolarHBondContact O-CB 3.46Å; E103-A107 PolarHBondContact O-N 2.73Å; E103-F198 HydrophobicContact CB-CZ 3.99Å
104K98.8Very high98.2Very high35 Ų3533.4 Ų33.415%0.15219%0.194CC..Hα-helixtrans-70.9-35.2-177.9-166.1174-75.3-166.40112.9L100 T101 R102 A107 S108 E183 T194 V195 L197 F198L100-K104 VanDerWaalsContact O-CB 3.25Å; L100-K104 WeakPolarHBondContact O-CB 3.4Å; L100-K104 PolarHBondContact O-N 3.15Å; T101-K104 PolarHBondContact O-N 3.35Å; R102-K104 VanDerWaalsContact C-N 3.33Å; R102-K104 PolarHBondContact O-N 2.92Å; K104-A107 PolarHBondContact O-N 2.83Å; K104-S108 PolarHBondContact O-N 2.52Å; K104-E183 IonicContact NZ-OE1 2.82Å; K104-E183 PolarHBondContact NZ-OE1 3Å; K104-T194 HydrophobicContact CB-CG2 4.26Å; K104-T194 HydrophobicContact CD-CG2 3.78Å; K104-V195 WeakPolarHBondContact CE-O 3.36Å; K104-V195 PolarHBondContact NZ-O 2.93Å; K104-L197 WeakPolarHBondContact CE-O 3.49Å; K104-L197 PolarHBondContact NZ-O 3.48Å; K104-F198 HydrophobicContact CB-CE1 3.81Å; K104-F198 HydrophobicContact CB-CE2 4.12Å; K104-F198 HydrophobicContact CB-CZ 3.47Å; K104-F198 VanDerWaalsContact CB-CZ 3.47Å; K104-F198 VanDerWaalsContact CE-CE2 3.5Å; K104-F198 HydrophobicContact CG-CD1 4.44Å; K104-F198 HydrophobicContact CG-CE1 4.01Å; K104-F198 HydrophobicContact CG-CE2 4.43Å; K104-F198 HydrophobicContact CG-CZ 4Å
105I98.5Very high98.2Very high80 Ų8033.2 Ų33.241%0.4119%0.193SC..Hα-helixtrans-63.6-47.8174.7-69163.9000110.4L70 T101 R102 A107 S108 V109L70-I105 HydrophobicContact CD2-CG2 3.47Å; L70-I105 VanDerWaalsContact CD2-CG2 3.47Å; T101-I105 HydrophobicContact CG2-CD1 3.8Å; T101-I105 WeakPolarHBondContact O-CD1 3.23Å; T101-I105 VanDerWaalsContact O-CG1 3.24Å; T101-I105 WeakPolarHBondContact O-CG1 3.2Å; T101-I105 PolarHBondContact O-N 3.05Å; R102-I105 PolarHBondContact O-N 3.37Å; I105-A107 VanDerWaalsContact C-N 3.32Å; I105-A107 PolarHBondContact O-N 3.07Å; I105-S108 PolarHBondContact O-N 3.2Å; I105-S108 PolarHBondContact O-OG 3.01Å; I105-V109 PolarHBondContact O-N 3.42Å
106I98.4Very high98.2Very high5 Ų533.1 Ų33.13%0.02619%0.192CC..Hα-helixtrans-66.7-39.8179.4-63.3170.7000110.6V50 S51 L70 L76 Y79 R102 E103 S108 V109 A110V50-I106 HydrophobicContact CG1-CD1 3.77Å; V50-I106 HydrophobicContact CG1-CG1 4.03Å; S51-I106 WeakPolarHBondContact O-CD1 3.42Å; L70-I106 HydrophobicContact CD2-CG1 4.19Å; L76-I106 HydrophobicContact CD1-CG2 3.55Å; Y79-I106 HydrophobicContact CD2-CB 3.99Å; Y79-I106 HydrophobicContact CD2-CG2 3.23Å; Y79-I106 HydrophobicContact CE2-CB 3.85Å; Y79-I106 HydrophobicContact CE2-CD1 4.49Å; Y79-I106 HydrophobicContact CE2-CG2 3.55Å; Y79-I106 HydrophobicContact CG-CG2 4.01Å; R102-I106 WeakPolarHBondContact O-CG1 3.36Å; R102-I106 PolarHBondContact O-N 3.12Å; E103-I106 PolarHBondContact O-N 2.83Å; I106-S108 PolarHBondContact O-N 3.12Å; I106-V109 PolarHBondContact O-N 3.03Å; I106-V109 VanDerWaalsContact O-N 3.15Å; I106-A110 PolarHBondContact O-N 3.45Å
107A98.3Very high98.3Very high1 Ų131.8 Ų31.81%0.00818%0.178CC..Hα-helixtrans-57.3-35174.200000113Y79 E103 K104 I105 V109 F113 F198 R201Y79-A107 HydrophobicContact CD1-CB 3.95Å; Y79-A107 HydrophobicContact CE1-CB 4.07Å; E103-A107 VanDerWaalsContact O-CB 3.26Å; E103-A107 WeakPolarHBondContact O-CB 3.46Å; E103-A107 PolarHBondContact O-N 2.73Å; K104-A107 PolarHBondContact O-N 2.83Å; I105-A107 VanDerWaalsContact C-N 3.32Å; I105-A107 PolarHBondContact O-N 3.07Å; A107-V109 VanDerWaalsContact C-N 3.34Å; A107-F113 HydrophobicContact CB-CD1 3.61Å; A107-F113 HydrophobicContact CB-CE1 3.72Å; A107-F198 HydrophobicContact CB-CD1 4.37Å; A107-F198 HydrophobicContact CB-CE1 3.98Å; A107-R201 WeakPolarHBondContact O-CD 3.27Å; A107-R201 PolarHBondContact O-NE 3.49Å
108S97.3Very high98.2Very high86 Ų8629.6 Ų29.660%0.60115%0.154SC*.Hα-helixtrans-75.3-22179.772.70000113.7K104 I105 I106K104-S108 PolarHBondContact O-N 2.52Å; I105-S108 PolarHBondContact O-N 3.2Å; I105-S108 PolarHBondContact O-OG 3.01Å; I106-S108 PolarHBondContact O-N 3.12Å
109V97.6Very high98.2Very high47 Ų4730.7 Ų30.729%0.28516%0.163SC..Hα-helixtrans-88.4-25.8176179.50000112L70 L76 I105 I106 A107L70-V109 HydrophobicContact CD1-CB 4.3Å; L70-V109 HydrophobicContact CD1-CG1 4.15Å; L70-V109 HydrophobicContact CD1-CG2 4.28Å; L70-V109 HydrophobicContact CD2-CG2 4.14Å; L76-V109 HydrophobicContact CG-CG1 4.46Å; I105-V109 PolarHBondContact O-N 3.42Å; I106-V109 PolarHBondContact O-N 3.03Å; I106-V109 VanDerWaalsContact O-N 3.15Å; A107-V109 VanDerWaalsContact C-N 3.34Å
110A97.8Very high98.1Very high7 Ų734.1 Ų34.16%0.05819%0.186CC..EExtended strand (participates in β ladder)trans-77133.1-176.900000113.7L76 Y79 I106 K112 R201L76-A110 HydrophobicContact CB-CB 4.07Å; L76-A110 CarbonylContact O-C 3.52Å; L76-A110 VanDerWaalsContact O-CA 3.27Å; L76-A110 WeakPolarHBondContact O-CA 3.17Å; Y79-A110 VanDerWaalsContact CB-CB 3.41Å; I106-A110 PolarHBondContact O-N 3.45Å; A110-K112 VanDerWaalsContact C-N 3.34Å; A110-K112 PolarHBondContact O-N 3.32Å; A110-R201 PolarHBondContact O-NH2 2.71Å
111E96.6Very high98Very high135 Ų13536.2 Ų36.263%0.63120%0.196SC*.EExtended strand (participates in β ladder)trans-62.5-41175.8-64.9-179.3-172.500111.6L76L76-E111 PolarHBondContact O-N 2.84Å
112K97.8Very high98Very high114 Ų11439.5 Ų39.550%0.49621%0.21SC..EExtended strand (participates in β ladder)trans-127.4128.7175.6-69.4-176.4-177.7175.60112.6G77 I78 Y79 A110 I114 D204G77-K112 PolarHBondContact O-N 2.98Å; I78-K112 CarbonylContact C-O 3.55Å; I78-K112 VanDerWaalsContact CA-O 3.26Å; I78-K112 WeakPolarHBondContact CA-O 3.38Å; I78-K112 HydrophobicContact CG2-CB 4.29Å; Y79-K112 PolarHBondContact N-O 3.21Å; A110-K112 VanDerWaalsContact C-N 3.34Å; A110-K112 PolarHBondContact O-N 3.32Å; K112-I114 HydrophobicContact CB-CD1 4.2Å; K112-D204 VanDerWaalsContact CA-OD2 3.3Å; K112-D204 WeakPolarHBondContact CA-OD2 3.49Å
113F98.6Very high97.9Very high0 Ų037.8 Ų37.80%021%0.207CC..EExtended strand (participates in β ladder)trans-97.2115.8169.2-172.8121.6000109.1Y79 D81 M92 K94 A107 C115 F198 A203 D204 V205Y79-F113 AromaticContact CD1-CD1 3.45Å; Y79-F113 HydrophobicContact CD1-CD1 3.45Å; Y79-F113 VanDerWaalsContact CD1-CD1 3.45Å; Y79-F113 AromaticContact CD1-CE1 3.38Å; Y79-F113 HydrophobicContact CD1-CE1 3.38Å; Y79-F113 HydrophobicContact CD1-CG 4.13Å; Y79-F113 HydrophobicContact CD1-CZ 4.01Å; Y79-F113 AromaticContact CE1-CD1 3.97Å; Y79-F113 HydrophobicContact CE1-CD1 3.97Å; Y79-F113 AromaticContact CE1-CE1 3.39Å; Y79-F113 HydrophobicContact CE1-CE1 3.39Å; Y79-F113 AromaticContact CE1-CZ 3.85Å; Y79-F113 HydrophobicContact CE1-CZ 3.85Å; Y79-F113 WeakPolarHBondContact O-CA 3.36Å; D81-F113 HydrophobicContact CB-CZ 4.07Å; M92-F113 HydrophobicContact CE-CD2 4.13Å; M92-F113 HydrophobicContact CE-CE1 4.09Å; M92-F113 HydrophobicContact CE-CE2 3.64Å; M92-F113 HydrophobicContact CE-CZ 3.64Å; M92-F113 HydrophobicContact SD-CE2 3.81Å; M92-F113 HydrophobicContact SD-CZ 4.09Å; K94-F113 HydrophobicContact CD-CZ 4.16Å; A107-F113 HydrophobicContact CB-CD1 3.61Å; A107-F113 HydrophobicContact CB-CE1 3.72Å; F113-C115 HydrophobicContact CD2-CB 4.25Å; F113-C115 HydrophobicContact CE2-CB 3.89Å; F113-F198 AromaticContact CE1-CD1 3.99Å; F113-F198 HydrophobicContact CE1-CD1 3.99Å; F113-F198 HydrophobicContact CE1-CE1 4.12Å; F113-A203 HydrophobicContact CD2-CB 3.69Å; F113-A203 HydrophobicContact CE2-CB 4.22Å; F113-A203 HydrophobicContact CG-CB 4.46Å; F113-D204 PolarHBondContact N-OD2 3.01Å; F113-D204 PolarHBondContact O-N 3.44Å; F113-V205 PolarHBondContact O-N 3.03Å
114I98.8Very high97.9Very high0 Ų045.2 Ų45.20%025%0.247CC..EExtended strand (participates in β ladder)trans-102.2103.8175.4-44.1-58.6000108.4Y17 I78 Y79 V80 D81 K112 V205 L207Y17-I114 HydrophobicContact CD1-CD1 3.84Å; Y17-I114 HydrophobicContact CD2-CD1 4.42Å; Y17-I114 HydrophobicContact CD2-CG1 4.43Å; Y17-I114 HydrophobicContact CD2-CG2 4.02Å; Y17-I114 HydrophobicContact CE1-CD1 4.25Å; Y17-I114 HydrophobicContact CE2-CG2 4.22Å; Y17-I114 HydrophobicContact CG-CD1 3.95Å; Y17-I114 HydrophobicContact CG-CG1 4.13Å; I78-I114 HydrophobicContact CB-CG1 4.42Å; Y79-I114 PolarHBondContact O-N 2.99Å; V80-I114 WeakPolarHBondContact CA-O 3.26Å; V80-I114 HydrophobicContact CG2-CB 4.17Å; V80-I114 HydrophobicContact CG2-CG1 4.38Å; D81-I114 PolarHBondContact N-O 3.48Å; D81-I114 VanDerWaalsContact N-O 3.14Å; K112-I114 HydrophobicContact CB-CD1 4.2Å; I114-V205 WeakPolarHBondContact CA-O 3.29Å; I114-V205 HydrophobicContact CD1-CB 3.77Å; I114-V205 HydrophobicContact CD1-CG2 3.88Å; I114-V205 HydrophobicContact CG2-CB 4.49Å; I114-L207 HydrophobicContact CG2-CD1 4.14Å; I114-L207 HydrophobicContact CG2-CG 4.21Å
115C98.8Very high97.9Very high0 Ų047 Ų470%026%0.258CS..EExtended strand (participates in β ladder)trans-77.8128.4174.1-178.50000110.2D81 I86 M92 F113 A203 V205 A206 L207D81-C115 CarbonylContact O-C 3.52Å; D81-C115 VanDerWaalsContact O-CA 3.29Å; D81-C115 WeakPolarHBondContact O-CA 3.49Å; I86-C115 HydrophobicContact CD1-CB 4.12Å; M92-C115 HydrophobicContact SD-CB 3.99Å; F113-C115 HydrophobicContact CD2-CB 4.25Å; F113-C115 HydrophobicContact CE2-CB 3.89Å; C115-A203 HydrophobicContact CB-CB 3.81Å; C115-V205 PolarHBondContact N-O 3.08Å; C115-A206 HydrophobicContact CB-CB 4.18Å; C115-A206 CarbonylContact O-C 3.54Å; C115-A206 WeakPolarHBondContact O-CA 3.4Å; C115-L207 PolarHBondContact O-N 3.45Å
116I98.8Very high97.9Very high0 Ų043.3 Ų43.30%024%0.238CC..EExtended strand (participates in β ladder)trans-113.2117.2173.250.2173.6000110.4V10 A14 T31 F35 V80 D81 G82 L207V10-I116 HydrophobicContact CB-CB 4.06Å; V10-I116 HydrophobicContact CB-CG2 4.2Å; V10-I116 HydrophobicContact CG2-CB 3.87Å; V10-I116 WeakPolarHBondContact O-CG2 3.42Å; A14-I116 HydrophobicContact CB-CG2 3.85Å; T31-I116 HydrophobicContact CG2-CB 4.13Å; T31-I116 HydrophobicContact CG2-CD1 3.93Å; T31-I116 HydrophobicContact CG2-CG1 3.91Å; F35-I116 HydrophobicContact CB-CD1 3.81Å; V80-I116 HydrophobicContact CG1-CD1 3.82Å; V80-I116 HydrophobicContact CG1-CG1 4.14Å; V80-I116 HydrophobicContact CG1-CG2 4.04Å; D81-I116 WeakPolarHBondContact O-CG1 3.47Å; D81-I116 PolarHBondContact O-N 3.08Å; G82-I116 WeakPolarHBondContact CA-O 3.29Å; I116-L207 HydrophobicContact CG2-CB 4.24Å; I116-L207 HydrophobicContact CG2-CD1 4.17Å
117A98.2Very high97.9Very high2 Ų243.3 Ų43.32%0.01724%0.24CC..EExtended strand (participates in β ladder)trans-147.2153.7-175.500000112.7K121 L207 I208 G209A117-K121 HydrophobicContact CB-CB 3.87Å; A117-K121 HydrophobicContact CB-CG 3.9Å; A117-L207 PolarHBondContact N-O 3.38Å; A117-I208 HydrophobicContact CB-CD1 4.13Å; A117-I208 CarbonylContact O-C 3.58Å; A117-I208 VanDerWaalsContact O-CA 3.29Å; A117-I208 WeakPolarHBondContact O-CA 3.47Å; A117-G209 PolarHBondContact O-N 3.19Å
118D97.1Very high97.8Very high6 Ų652.3 Ų52.33%0.03228%0.279CS..EExtended strand (participates in β ladder)trans-81.6158.9165.975.485.9000110.5Q3 L6 S120 K121Q3-D118 HydrophobicContact CG-CB 4.48Å; Q3-D118 PolarHBondContact NE2-OD2 2.91Å; L6-D118 HydrophobicContact CB-CB 3.93Å; L6-D118 HydrophobicContact CD1-CB 4.28Å; D118-S120 PolarHBondContact O-N 2.75Å; D118-S120 WeakPolarHBondContact OD1-CB 3.2Å; D118-S120 PolarHBondContact OD1-N 3.1Å; D118-S120 PolarHBondContact OD1-OG 2.86Å; D118-K121 WeakPolarHBondContact O-CB 3.2Å; D118-K121 WeakPolarHBondContact O-CG 3.49Å; D118-K121 PolarHBondContact O-N 3.45Å; D118-K121 VanDerWaalsContact OD2-CE 3.31Å; D118-K121 WeakPolarHBondContact OD2-CE 3.18Å
119A96.4Very high97.9Very high39 Ų3951 Ų5132%0.32226%0.262SS..G310 helixtrans-56-22.9-175.100000114.7K121 Q122 I208 G209 T210A119-K121 PolarHBondContact O-N 3.39Å; A119-Q122 PolarHBondContact O-N 3.24Å; A119-I208 HydrophobicContact CB-CG2 4.23Å; A119-G209 WeakPolarHBondContact CB-O 3.35Å; A119-G209 PolarHBondContact N-O 3.49Å; A119-T210 HydrophobicContact CB-CG2 4.37Å
120S96.4Very high97.9Very high77 Ų7750.1 Ų50.154%0.53826%0.257SS..G310 helixtrans-67.9-13.6177.674.10000114.1D118D118-S120 PolarHBondContact O-N 2.75Å; D118-S120 WeakPolarHBondContact OD1-CB 3.2Å; D118-S120 PolarHBondContact OD1-N 3.1Å; D118-S120 PolarHBondContact OD1-OG 2.86Å
121K97.9Very high98Very high45 Ų4549.8 Ų49.820%0.19626%0.255CS..G310 helixtrans-85.9-13.5179.9-49.6-56.7174-178.50112.9D84 E85 I86 A117 D118 A119D84-K121 WeakPolarHBondContact O-CD 3.39Å; E85-K121 CarbonylContact C-O 3.59Å; E85-K121 WeakPolarHBondContact CA-O 3.43Å; I86-K121 PolarHBondContact N-O 3.2Å; A117-K121 HydrophobicContact CB-CB 3.87Å; A117-K121 HydrophobicContact CB-CG 3.9Å; D118-K121 WeakPolarHBondContact O-CB 3.2Å; D118-K121 WeakPolarHBondContact O-CG 3.49Å; D118-K121 PolarHBondContact O-N 3.45Å; D118-K121 VanDerWaalsContact OD2-CE 3.31Å; D118-K121 WeakPolarHBondContact OD2-CE 3.18Å; A119-K121 PolarHBondContact O-N 3.39Å
122Q97.8Very high98.1Very high80 Ų8043.4 Ų43.437%0.37423%0.225SC..BIsolated β-bridgetrans-78.1127.5176.9-60.4-156.7-58.500110.5I86 A119 I208I86-Q122 HydrophobicContact CG2-CG 4.16Å; I86-Q122 WeakPolarHBondContact O-CA 3.45Å; A119-Q122 PolarHBondContact O-N 3.24Å; Q122-I208 HydrophobicContact CG-CD1 4Å; Q122-I208 HydrophobicContact CG-CG1 4.41Å; Q122-I208 HydrophobicContact CG-CG2 4.09Å
123V98.2Very high98.2Very high31 Ų3138 Ų3819%0.18820%0.201CC..  trans-136.4153.8179.6-61.40000110.5E85 I86 N87 I125 L126E85-V123 HydrophobicContact CB-CG2 3.92Å; E85-V123 HydrophobicContact CG-CG1 4.18Å; E85-V123 HydrophobicContact CG-CG2 4.27Å; I86-V123 PolarHBondContact O-N 3.27Å; N87-V123 VanDerWaalsContact CA-O 3.28Å; N87-V123 WeakPolarHBondContact CA-O 3.02Å; V123-I125 WeakPolarHBondContact CG2-O 3.28Å; V123-L126 HydrophobicContact CG2-CD2 3.82Å
124D97.6Very high98.2Very high160 Ų16038 Ų3886%0.85620%0.201SC*.SBendtrans-74.5-44.7175.1-62.2-39.8000111
125I98.3Very high98.2Very high73 Ų7338 Ų3837%0.37420%0.201SC..SBendtrans-126.5133.2-179.6-56.9171.8000108.6V123 E175 L177V123-I125 WeakPolarHBondContact CG2-O 3.28Å; I125-E175 HydrophobicContact CD1-CG 4.43Å; I125-E175 WeakPolarHBondContact CD1-OE1 3.46Å; I125-E175 HydrophobicContact CG2-CG 3.71Å; I125-L177 HydrophobicContact CD1-CD2 3.92Å; I125-L177 HydrophobicContact CG2-CD2 4.18Å
126L98.8Very high98.2Very high1 Ų141 Ų411%0.00522%0.217CC..BIsolated β-bridgetrans-72.1145.8177.3-64.1178.7000110.9E85 N87 Q91 I93 V123 I176 P179 L197E85-L126 HydrophobicContact CB-CD2 3.69Å; N87-L126 HydrophobicContact CB-CD2 4.12Å; N87-L126 HydrophobicContact CB-CG 4.14Å; Q91-L126 HydrophobicContact CB-CD1 4.08Å; I93-L126 HydrophobicContact CD1-CB 4.12Å; I93-L126 HydrophobicContact CG1-CB 4.19Å; I93-L126 HydrophobicContact CG1-CD1 4.41Å; I93-L126 HydrophobicContact CG1-CD2 4.29Å; V123-L126 HydrophobicContact CG2-CD2 3.82Å; L126-I176 HydrophobicContact CB-CB 4.18Å; L126-I176 HydrophobicContact CB-CD1 4.4Å; L126-I176 WeakPolarHBondContact O-CB 3.37Å; L126-I176 WeakPolarHBondContact O-CG1 3.42Å; L126-I176 PolarHBondContact O-N 3.36Å; L126-P179 HydrophobicContact CD1-CB 4.13Å; L126-P179 HydrophobicContact CD1-CG 3.85Å; L126-L197 HydrophobicContact CD1-CD2 4.04Å
127G98.3Very high98.2Very high5 Ų544.2 Ų44.25%0.05224%0.237CC..  trans127.4-1.3167.900000115.6E85 F129 M174E85-G127 PolarHBondContact OE2-N 3.23Å; G127-F129 CarbonylContact C-O 3.58Å; G127-M174 CarbonylContact C-O 3.51Å; G127-M174 WeakPolarHBondContact CA-O 3.4Å
128K97.5Very high98.2Very high190 Ų19052.6 Ų52.683%0.82628%0.279SS*.SBendtrans-70.5-41.5171.9175.8-176.4-179.1-177.30110.2E85E85-K128 VanDerWaalsContact OE1-CB 3.29Å; E85-K128 WeakPolarHBondContact OE1-CB 3.41Å; E85-K128 PolarHBondContact OE1-N 2.97Å
129F98.6Very high98.3Very high59 Ų5953 Ų5326%0.25928%0.282SS..SBendtrans-71130.9163.8-168.9-88.2000109.5D84 E85 I93 G127 L131 P132D84-F129 HydrophobicContact CB-CB 4.45Å; D84-F129 HydrophobicContact CB-CD1 3.54Å; D84-F129 HydrophobicContact CB-CD2 3.9Å; D84-F129 HydrophobicContact CB-CE1 3.62Å; D84-F129 HydrophobicContact CB-CE2 3.96Å; D84-F129 HydrophobicContact CB-CG 3.69Å; D84-F129 HydrophobicContact CB-CZ 3.82Å; D84-F129 WeakPolarHBondContact OD1-CZ 3.35Å; E85-F129 HydrophobicContact CG-CB 3.65Å; E85-F129 PolarHBondContact OE1-N 3.38Å; I93-F129 HydrophobicContact CG2-CD1 3.83Å; G127-F129 CarbonylContact C-O 3.58Å; F129-L131 PolarHBondContact O-N 2.91Å; F129-P132 HydrophobicContact CE1-CG 4.26Å
130P98.7Very high98.4Very high28 Ų2855.9 Ų55.918%0.18229%0.285CS..  trans-59.6129.3-179.5-21.633.4000110.8P132 D170 V171 H172P130-P132 WeakPolarHBondContact O-CD 3.31Å; P130-D170 HydrophobicContact CB-CB 4Å; P130-V171 WeakPolarHBondContact CA-O 3.5Å; P130-H172 WeakPolarHBondContact CG-CE1 3.44Å; P130-H172 WeakPolarHBondContact CG-ND1 3.21Å
131L98.9Very high98.5Very high1 Ų155.5 Ų55.51%0.00528%0.282CS..EExtended strand (participates in β ladder)trans-73.8115.1-176.9172.359.5000110.3I93 F129 V133 V171 I176 I186 V195 L197I93-L131 HydrophobicContact CG1-CD1 4.43Å; I93-L131 HydrophobicContact CG2-CD1 4.21Å; F129-L131 PolarHBondContact O-N 2.91Å; L131-V133 HydrophobicContact CG-CG2 4.49Å; L131-V171 HydrophobicContact CB-CB 4.26Å; L131-V171 PolarHBondContact N-O 3.25Å; L131-V171 WeakPolarHBondContact O-CG2 3.45Å; L131-V171 PolarHBondContact O-N 3.02Å; L131-I176 HydrophobicContact CD2-CD1 4.21Å; L131-I186 HydrophobicContact CD2-CD1 3.67Å; L131-V195 HydrophobicContact CD1-CG2 3.97Å; L131-V195 HydrophobicContact CD2-CG2 3.79Å; L131-V195 HydrophobicContact CG-CG2 4.06Å; L131-L197 HydrophobicContact CD1-CB 4.5Å; L131-L197 HydrophobicContact CD1-CD2 4.35Å; L131-L197 HydrophobicContact CD1-CG 3.75Å; L131-L197 HydrophobicContact CD2-CD1 3.93Å; L131-L197 HydrophobicContact CD2-CG 3.97Å
132P98.9Very high98.5Very high0 Ų055.3 Ų55.30%029%0.289CS..EExtended strand (participates in β ladder)trans-74137.4177.7-19.136.8000110.8K94 L100 F129 P130 I168 L169 G196K94-P132 WeakPolarHBondContact O-CD 3.5Å; K94-P132 WeakPolarHBondContact O-CG 3.39Å; L100-P132 HydrophobicContact CD1-CB 4.27Å; F129-P132 HydrophobicContact CE1-CG 4.26Å; P130-P132 WeakPolarHBondContact O-CD 3.31Å; P132-I168 HydrophobicContact CB-CG2 4Å; P132-L169 CarbonylContact C-O 3.43Å; P132-G196 WeakPolarHBondContact O-CA 3.27Å; P132-G196 PolarHBondContact O-N 3.27Å
133V99Very high98.6Very high0 Ų051.5 Ų51.50%027%0.271CS..EExtended strand (participates in β ladder)trans-130.2116173.5-172.60000108.5L131 V135 L147 I168 L169 V171 I186 V192 V195L131-V133 HydrophobicContact CG-CG2 4.49Å; V133-V135 HydrophobicContact CB-CG2 4.42Å; V133-V135 HydrophobicContact CG1-CG2 3.88Å; V133-L147 HydrophobicContact CG2-CD1 4.32Å; V133-L147 HydrophobicContact CG2-CD2 4.31Å; V133-I168 CarbonylContact O-C 3.55Å; V133-I168 WeakPolarHBondContact O-CA 3.45Å; V133-L169 PolarHBondContact N-O 2.66Å; V133-L169 PolarHBondContact O-N 2.95Å; V133-V171 HydrophobicContact CG2-CG2 3.84Å; V133-I186 HydrophobicContact CG1-CG2 4Å; V133-I186 HydrophobicContact CG2-CG2 4.24Å; V133-V192 HydrophobicContact CG1-CB 4.48Å; V133-V192 HydrophobicContact CG1-CG1 3.89Å; V133-V192 HydrophobicContact CG1-CG2 3.86Å; V133-V195 HydrophobicContact CG2-CG2 4.23Å
134E98.9Very high98.6Very high0 Ų051.1 Ų51.10%027%0.271CS..EExtended strand (participates in β ladder)trans-77.5129.6173.6-169.9168.7164.900109.6L100 T101 T162 N164 N166 V167 V193 T194L100-E134 HydrophobicContact CD1-CB 4.22Å; L100-E134 HydrophobicContact CD2-CB 4.06Å; L100-E134 HydrophobicContact CG-CB 4.3Å; T101-E134 VanDerWaalsContact CB-OE2 3.23Å; T101-E134 WeakPolarHBondContact CB-OE2 3.43Å; T101-E134 PolarHBondContact OG1-OE2 3.32Å; E134-T162 HydrophobicContact CG-CG2 3.94Å; E134-T162 PolarHBondContact OE1-OG1 3.14Å; E134-N164 PolarHBondContact OE1-ND2 3.28Å; E134-N166 HydrophobicContact CG-CB 3.49Å; E134-N166 VanDerWaalsContact CG-CB 3.49Å; E134-N166 WeakPolarHBondContact OE1-CB 3.37Å; E134-N166 PolarHBondContact OE1-ND2 3.04Å; E134-V167 CarbonylContact C-O 3.52Å; E134-V167 WeakPolarHBondContact CA-O 3.33Å; E134-V193 HydrophobicContact CB-CB 4.19Å; E134-V193 HydrophobicContact CG-CB 4.03Å; E134-V193 HydrophobicContact CG-CG1 4.41Å; E134-V193 HydrophobicContact CG-CG2 4.47Å; E134-V193 PolarHBondContact O-N 3.42Å; E134-T194 PolarHBondContact N-O 3.01Å; E134-T194 PolarHBondContact O-N 3.46Å
135V98.9Very high98.7Very high0 Ų050.6 Ų50.60%026%0.257CS..EExtended strand (participates in β ladder)trans-136.8137.2-168.8176.20000109.9V133 A139 V143 N166 V167 L169 G191V133-V135 HydrophobicContact CB-CG2 4.42Å; V133-V135 HydrophobicContact CG1-CG2 3.88Å; V135-A139 HydrophobicContact CG1-CB 4.01Å; V135-V143 HydrophobicContact CG1-CB 4.01Å; V135-V143 HydrophobicContact CG1-CG2 3.68Å; V135-V143 HydrophobicContact CG2-CB 4.16Å; V135-V143 HydrophobicContact CG2-CG1 3.76Å; V135-V143 HydrophobicContact CG2-CG2 4.28Å; V135-N166 WeakPolarHBondContact O-CB 3.41Å; V135-V167 HydrophobicContact CB-CG2 4.23Å; V135-V167 PolarHBondContact N-O 3.45Å; V135-V167 VanDerWaalsContact O-CG2 3.23Å; V135-V167 WeakPolarHBondContact O-CG2 3.33Å; V135-V167 PolarHBondContact O-N 3.44Å; V135-V167 VanDerWaalsContact O-N 3.07Å; V135-L169 HydrophobicContact CG2-CD1 4.15Å; V135-L169 HydrophobicContact CG2-CG 4.28Å; V135-G191 CarbonylContact C-O 3.48Å; V135-G191 WeakPolarHBondContact CA-O 3.49Å
136I98.9Very high98.7Very high65 Ų6550.7 Ų50.733%0.33326%0.256SS..  trans-56.7129.6170-58.6-64.7000108.4M138 A139 G191 V193I136-M138 VanDerWaalsContact C-N 3.27Å; I136-M138 HydrophobicContact CG2-CG 3.84Å; I136-M138 PolarHBondContact O-N 2.99Å; I136-A139 HydrophobicContact CB-CB 4.33Å; I136-A139 WeakPolarHBondContact O-CA 3.16Å; I136-A139 WeakPolarHBondContact O-CB 3.49Å; I136-A139 PolarHBondContact O-N 2.91Å; I136-G191 PolarHBondContact N-O 2.97Å; I136-V193 HydrophobicContact CD1-CG2 3.64Å; I136-V193 HydrophobicContact CG1-CG2 3.99Å
137P98.7Very high98.7Very high66 Ų6650.8 Ų50.843%0.42926%0.257SS..G310 helixtrans-51.3-40.7-172.8-30.435.2000114.9A139 R140 V167P137-A139 PolarHBondContact O-N 2.86Å; P137-R140 PolarHBondContact O-N 2.87Å; P137-V167 HydrophobicContact CB-CG1 4.45Å; P137-V167 HydrophobicContact CG-CG1 4.32Å
138M98.6Very high98.7Very high179 Ų17954.5 Ų54.588%0.88228%0.278SS*.G310 helixtrans-63.8-24.917876.4173.270.500113.6I136I136-M138 VanDerWaalsContact C-N 3.27Å; I136-M138 HydrophobicContact CG2-CG 3.84Å; I136-M138 PolarHBondContact O-N 2.99Å
139A98.7Very high98.7Very high13 Ų1352.7 Ų52.711%0.10727%0.27CS..G310 helixtrans-91.4-5.7-175.100000113.4V135 I136 P137 S141 A142 V143V135-A139 HydrophobicContact CG1-CB 4.01Å; I136-A139 HydrophobicContact CB-CB 4.33Å; I136-A139 WeakPolarHBondContact O-CA 3.16Å; I136-A139 WeakPolarHBondContact O-CB 3.49Å; I136-A139 PolarHBondContact O-N 2.91Å; P137-A139 PolarHBondContact O-N 2.86Å; A139-S141 PolarHBondContact O-N 2.81Å; A139-S141 VanDerWaalsContact O-N 3.14Å; A139-A142 WeakPolarHBondContact O-CA 3.41Å; A139-A142 WeakPolarHBondContact O-CB 3.28Å; A139-A142 PolarHBondContact O-N 2.81Å; A139-V143 HydrophobicContact CB-CG2 4.04Å; A139-V143 PolarHBondContact O-N 3.21Å
140R98.7Very high98.6Very high101 Ų10153 Ų5338%0.38128%0.275SS..Hα-helixtrans-43.4-54.8-173-173-176.568.7178-2.1113.6P137 A144 V167 L169P137-R140 PolarHBondContact O-N 2.87Å; R140-A144 VanDerWaalsContact O-CB 3.27Å; R140-A144 WeakPolarHBondContact O-CB 3.21Å; R140-A144 PolarHBondContact O-N 3.38Å; R140-V167 HydrophobicContact CB-CG2 4.47Å; R140-L169 HydrophobicContact CG-CD2 3.88Å
141S98.6Very high98.5Very high68 Ų6854.4 Ų54.448%0.47629%0.294SS..Hα-helixtrans-72.8-30.2-177.9-61.40000113.3A139 R145A139-S141 PolarHBondContact O-N 2.81Å; A139-S141 VanDerWaalsContact O-N 3.14Å; S141-R145 WeakPolarHBondContact O-CG 3.25Å; S141-R145 VanDerWaalsContact O-CZ 3.31Å; S141-R145 PolarHBondContact O-N 3.36Å; S141-R145 PolarHBondContact O-NH1 2.83Å
142A98.8Very high98.4Very high42 Ų4254.7 Ų54.735%0.34730%0.297SS..Hα-helixtrans-70.7-47.1177.600000111.3A139 R145 Q146A139-A142 WeakPolarHBondContact O-CA 3.41Å; A139-A142 WeakPolarHBondContact O-CB 3.28Å; A139-A142 PolarHBondContact O-N 2.81Å; A142-R145 PolarHBondContact O-N 2.97Å; A142-Q146 PolarHBondContact O-N 3.26Å
143V98.9Very high98.4Very high0 Ų061.8 Ų61.80%032%0.324CS..Hα-helixtrans-63.3-45.8176177.40000110.7V135 A139 R145 Q146 L147 L169 I189 V192V135-V143 HydrophobicContact CG1-CB 4.01Å; V135-V143 HydrophobicContact CG1-CG2 3.68Å; V135-V143 HydrophobicContact CG2-CB 4.16Å; V135-V143 HydrophobicContact CG2-CG1 3.76Å; V135-V143 HydrophobicContact CG2-CG2 4.28Å; A139-V143 HydrophobicContact CB-CG2 4.04Å; A139-V143 PolarHBondContact O-N 3.21Å; V143-R145 VanDerWaalsContact C-N 3.27Å; V143-R145 PolarHBondContact O-N 2.98Å; V143-Q146 PolarHBondContact O-N 3.38Å; V143-L147 HydrophobicContact CG1-CD1 3.77Å; V143-L147 HydrophobicContact CG1-CG 4.13Å; V143-L147 WeakPolarHBondContact O-CG 3.4Å; V143-L147 PolarHBondContact O-N 3.2Å; V143-L169 HydrophobicContact CB-CD1 4.3Å; V143-L169 HydrophobicContact CG1-CD1 4.11Å; V143-I189 HydrophobicContact CB-CG2 4.47Å; V143-I189 HydrophobicContact CG1-CG2 4.37Å; V143-I189 HydrophobicContact CG2-CG2 4.06Å; V143-V192 HydrophobicContact CG1-CG2 3.62Å; V143-V192 HydrophobicContact CG2-CG2 4.15Å
144A98.9Very high98.4Very high22 Ų2263.1 Ų63.118%0.18233%0.332CS..Hα-helixtrans-52.9-43.6177.500000112.5R140 Q146 L147 V148 P154 L169R140-A144 VanDerWaalsContact O-CB 3.27Å; R140-A144 WeakPolarHBondContact O-CB 3.21Å; R140-A144 PolarHBondContact O-N 3.38Å; A144-Q146 VanDerWaalsContact C-N 3.31Å; A144-Q146 PolarHBondContact O-N 3.01Å; A144-L147 PolarHBondContact O-N 2.84Å; A144-V148 WeakPolarHBondContact O-CG2 3.46Å; A144-V148 PolarHBondContact O-N 3.47Å; A144-P154 HydrophobicContact CB-CB 4.26Å; A144-P154 HydrophobicContact CB-CG 3.81Å; A144-P154 WeakPolarHBondContact O-CG 3.47Å; A144-L169 HydrophobicContact CB-CD1 3.95Å
145R98.7Very high98.4Very high150 Ų15067 Ų6757%0.56635%0.351SS*.Hα-helixtrans-63.8-33.1177.1-73.4-175-63-92.84.9113.5S141 A142 V143 K149S141-R145 WeakPolarHBondContact O-CG 3.25Å; S141-R145 VanDerWaalsContact O-CZ 3.31Å; S141-R145 PolarHBondContact O-N 3.36Å; S141-R145 PolarHBondContact O-NH1 2.83Å; A142-R145 PolarHBondContact O-N 2.97Å; V143-R145 VanDerWaalsContact C-N 3.27Å; V143-R145 PolarHBondContact O-N 2.98Å; R145-K149 WeakPolarHBondContact O-CG 3.46Å; R145-K149 PolarHBondContact O-N 2.98Å
146Q98.8Very high98.4Very high75 Ų7569.9 Ų69.935%0.3536%0.362SS..Hα-helixtrans-73.9-39.7176.2-58.4-58-19.700110.9A142 V143 A144 V148 K149 L150 I189A142-Q146 PolarHBondContact O-N 3.26Å; V143-Q146 PolarHBondContact O-N 3.38Å; A144-Q146 VanDerWaalsContact C-N 3.31Å; A144-Q146 PolarHBondContact O-N 3.01Å; Q146-V148 VanDerWaalsContact C-N 3.27Å; Q146-V148 PolarHBondContact O-N 3.45Å; Q146-K149 WeakPolarHBondContact O-CB 3.41Å; Q146-K149 PolarHBondContact O-N 2.99Å; Q146-L150 PolarHBondContact O-N 3.38Å; Q146-I189 HydrophobicContact CB-CD1 3.73Å; Q146-I189 HydrophobicContact CB-CG1 4.12Å; Q146-I189 HydrophobicContact CB-CG2 4.07Å; Q146-I189 HydrophobicContact CG-CG2 3.93Å
147L98.6Very high98.4Very high2 Ų268.6 Ų68.61%0.0135%0.353CS..Hα-helixtrans-60.7-36.1174.9-65.4168000112V133 V143 A144 K149 L150 G152 P154 L169 V171 I186 I189V133-L147 HydrophobicContact CG2-CD1 4.32Å; V133-L147 HydrophobicContact CG2-CD2 4.31Å; V143-L147 HydrophobicContact CG1-CD1 3.77Å; V143-L147 HydrophobicContact CG1-CG 4.13Å; V143-L147 WeakPolarHBondContact O-CG 3.4Å; V143-L147 PolarHBondContact O-N 3.2Å; A144-L147 PolarHBondContact O-N 2.84Å; L147-K149 VanDerWaalsContact C-N 3.34Å; L147-K149 PolarHBondContact O-N 2.87Å; L147-L150 PolarHBondContact O-N 2.94Å; L147-G152 PolarHBondContact O-N 3.06Å; L147-G152 VanDerWaalsContact O-N 3.08Å; L147-P154 HydrophobicContact CB-CB 4.35Å; L147-P154 HydrophobicContact CB-CG 4.28Å; L147-P154 HydrophobicContact CD1-CB 4.13Å; L147-L169 HydrophobicContact CD1-CB 4.3Å; L147-L169 HydrophobicContact CD1-CD1 3.79Å; L147-V171 HydrophobicContact CB-CG2 4.5Å; L147-V171 HydrophobicContact CD1-CG2 3.69Å; L147-V171 HydrophobicContact CD2-CG2 4.18Å; L147-V171 HydrophobicContact CG-CG2 4.34Å; L147-I186 HydrophobicContact CD2-CD1 4.18Å; L147-I186 HydrophobicContact CD2-CG1 4.09Å; L147-I186 HydrophobicContact CD2-CG2 4.14Å; L147-I189 HydrophobicContact CD2-CD1 4.41Å
148V98.4Very high98.3Very high84 Ų8472.6 Ų72.651%0.50937%0.366SS..Hα-helixtrans-61.1-39.5171.6171.70000112.4A144 Q146 L150 G151 G152 P154A144-V148 WeakPolarHBondContact O-CG2 3.46Å; A144-V148 PolarHBondContact O-N 3.47Å; Q146-V148 VanDerWaalsContact C-N 3.27Å; Q146-V148 PolarHBondContact O-N 3.45Å; V148-L150 PolarHBondContact O-N 3.12Å; V148-G151 PolarHBondContact O-N 3.24Å; V148-G152 WeakPolarHBondContact CA-O 3.34Å; V148-P154 HydrophobicContact CG2-CG 3.96Å
149K97.9Very high98.3Very high152 Ų15267.7 Ų67.766%0.66136%0.361SS*.Hα-helixtrans-68.1-24.5177-64.4175.1-169.9170.10113R145 Q146 L147 G151R145-K149 WeakPolarHBondContact O-CG 3.46Å; R145-K149 PolarHBondContact O-N 2.98Å; Q146-K149 WeakPolarHBondContact O-CB 3.41Å; Q146-K149 PolarHBondContact O-N 2.99Å; L147-K149 VanDerWaalsContact C-N 3.34Å; L147-K149 PolarHBondContact O-N 2.87Å; K149-G151 PolarHBondContact O-N 3.26Å
150L97.1Very high98.2Very high66 Ų6669.1 Ų69.135%0.34637%0.369SS..THydrogen-bonded Turntrans-80.84.5172.7-61.8176.5000112.6Q146 L147 V148 M182 I186 I189Q146-L150 PolarHBondContact O-N 3.38Å; L147-L150 PolarHBondContact O-N 2.94Å; V148-L150 PolarHBondContact O-N 3.12Å; L150-M182 HydrophobicContact CD1-SD 4.31Å; L150-I186 HydrophobicContact CD1-CG1 3.69Å; L150-I189 HydrophobicContact CD1-CD1 4.3Å
151G95.1Very high98.2Very high57 Ų5769 Ų6959%0.58838%0.379SS*.THydrogen-bonded Turntrans92.5-0.717800000114.6V148 K149V148-G151 PolarHBondContact O-N 3.24Å; K149-G151 PolarHBondContact O-N 3.26Å
152G97.6Very high98.2Very high7 Ų766.1 Ų66.17%0.07236%0.358CS..  trans-87.2159.6-176.600000114.4L147 V148 P154 M174L147-G152 PolarHBondContact O-N 3.06Å; L147-G152 VanDerWaalsContact O-N 3.08Å; V148-G152 WeakPolarHBondContact CA-O 3.34Å; G152-P154 WeakPolarHBondContact O-CD 3.49Å; G152-M174 WeakPolarHBondContact CA-SD 3.34Å; G152-M174 PolarHBondContact N-SD 3.42Å; G152-M174 VanDerWaalsContact N-SD 3.42Å
153R98.6Very high98.2Very high148 Ų14866.9 Ų66.956%0.55836%0.357SS*.EExtended strand (participates in β ladder)trans-111.991.8170.5-174.6166.962.293.88.4109.4E155 H172R153-E155 IonicContact CZ-OE1 3.58Å; R153-E155 IonicContact NH1-OE1 3.95Å; R153-E155 PolarHBondContact NH1-OE1 2.89Å; R153-E155 IonicContact NH2-OE1 3.81Å; R153-H172 HydrophobicContact CB-CB 4.33Å; R153-H172 PolarHBondContact N-O 2.84Å; R153-H172 PolarHBondContact O-N 2.91Å
154P98.8Very high98.2Very high28 Ų2870.1 Ų70.118%0.18237%0.374CS..EExtended strand (participates in β ladder)trans-75.2131.1-176.929.8-34.2000111.6A144 L147 V148 G152 L169 D170 V171A144-P154 HydrophobicContact CB-CB 4.26Å; A144-P154 HydrophobicContact CB-CG 3.81Å; A144-P154 WeakPolarHBondContact O-CG 3.47Å; L147-P154 HydrophobicContact CB-CB 4.35Å; L147-P154 HydrophobicContact CB-CG 4.28Å; L147-P154 HydrophobicContact CD1-CB 4.13Å; V148-P154 HydrophobicContact CG2-CG 3.96Å; G152-P154 WeakPolarHBondContact O-CD 3.49Å; P154-L169 HydrophobicContact CB-CB 4.42Å; P154-L169 HydrophobicContact CB-CD1 4.41Å; P154-D170 WeakPolarHBondContact CA-O 3.23Å; P154-V171 HydrophobicContact CB-CG2 4.4Å
155E98.8Very high98.2Very high82 Ų8271.2 Ų71.238%0.38339%0.387SS..EExtended strand (participates in β ladder)trans-119133.1173.2-65.6-171.9-169.100109.3R153 R157 L169 D170 H172R153-E155 IonicContact CZ-OE1 3.58Å; R153-E155 IonicContact NH1-OE1 3.95Å; R153-E155 PolarHBondContact NH1-OE1 2.89Å; R153-E155 IonicContact NH2-OE1 3.81Å; E155-R157 PolarHBondContact O-N 2.87Å; E155-L169 CarbonylContact O-C 3.51Å; E155-L169 WeakPolarHBondContact O-CA 3.35Å; E155-D170 PolarHBondContact N-O 3.11Å; E155-D170 PolarHBondContact O-N 3.23Å; E155-H172 IonicContact OE2-NE2 2.73Å
156Y98.7Very high98.2Very high61 Ų6164.9 Ų64.924%0.23936%0.364CS..EExtended strand (participates in β ladder)trans-75124.3176.9168.3-129.9000109.9Q158 V167Y156-Q158 VanDerWaalsContact CD1-CD 3.49Å; Y156-Q158 HydrophobicContact CD1-CG 4.35Å; Y156-Q158 VanDerWaalsContact CE1-OE1 3.26Å; Y156-Q158 PolarHBondContact O-N 3.15Å; Y156-V167 HydrophobicContact CD2-CB 4.23Å; Y156-V167 HydrophobicContact CE2-CB 3.67Å; Y156-V167 HydrophobicContact CE2-CG1 3.64Å
157R98.6Very high98.2Very high38 Ų3861.9 Ų61.914%0.14335%0.351CS..  trans-7092.3175.3-163.2-177.4-69.2-178.20110.2G95 G96 E155 V160 I168 D170G95-R157 PolarHBondContact O-NH1 2.86Å; G95-R157 PolarHBondContact O-NH2 2.84Å; G96-R157 PolarHBondContact O-NH1 3.26Å; E155-R157 PolarHBondContact O-N 2.87Å; R157-V160 HydrophobicContact CB-CB 4.43Å; R157-V160 HydrophobicContact CG-CB 3.96Å; R157-V160 HydrophobicContact CG-CG2 3.74Å; R157-V160 PolarHBondContact O-N 2.9Å; R157-I168 HydrophobicContact CB-CB 4.13Å; R157-I168 HydrophobicContact CB-CG2 4.4Å; R157-I168 PolarHBondContact N-O 2.97Å; R157-D170 WeakPolarHBondContact CB-OD2 3.4Å; R157-D170 IonicContact CZ-OD1 3.51Å; R157-D170 IonicContact CZ-OD2 2.8Å; R157-D170 IonicContact NE-OD1 3.47Å; R157-D170 IonicContact NE-OD2 2.68Å; R157-D170 PolarHBondContact NE-OD2 2.82Å; R157-D170 IonicContact NH2-OD1 3.8Å; R157-D170 PolarHBondContact NH2-OD1 2.87Å; R157-D170 IonicContact NH2-OD2 3.48Å
158Q97.8Very high98.2Very high150 Ų15061.8 Ų61.870%0.70135%0.351SS*.THydrogen-bonded Turntrans-59.8137.2-174.1-65.5-70.8-11.300112Y156 V160Y156-Q158 VanDerWaalsContact CD1-CD 3.49Å; Y156-Q158 HydrophobicContact CD1-CG 4.35Å; Y156-Q158 VanDerWaalsContact CE1-OE1 3.26Å; Y156-Q158 PolarHBondContact O-N 3.15Å; Q158-V160 PolarHBondContact O-N 2.82Å
159G97.4Very high98.2Very high76 Ų7658 Ų5878%0.78433%0.327SS*.THydrogen-bonded Turntrans72.13.4175.100000115.4
160V98.3Very high98.3Very high43 Ų4351.8 Ų51.826%0.26130%0.302SS..  trans-103.8127.3178.9178.30000110.3A98 R157 Q158A98-V160 HydrophobicContact CB-CG1 3.87Å; R157-V160 HydrophobicContact CB-CB 4.43Å; R157-V160 HydrophobicContact CG-CB 3.96Å; R157-V160 HydrophobicContact CG-CG2 3.74Å; R157-V160 PolarHBondContact O-N 2.9Å; Q158-V160 PolarHBondContact O-N 2.82Å
161V98.4Very high98.3Very high98 Ų9848.8 Ų48.859%0.59429%0.286SS*.  trans-120.7130.7168.4-179.10000106.6N166V161-N166 WeakPolarHBondContact CA-O 3.1Å
162T98.8Very high98.5Very high7 Ų748.3 Ų48.34%0.04327%0.268CS..  trans-70.4164.917968.40000111E134 N164 G165 N166 I168E134-T162 HydrophobicContact CG-CG2 3.94Å; E134-T162 PolarHBondContact OE1-OG1 3.14Å; T162-N164 PolarHBondContact O-N 2.8Å; T162-N164 PolarHBondContact OG1-N 2.88Å; T162-G165 PolarHBondContact O-N 2.8Å; T162-N166 PolarHBondContact N-O 3.07Å; T162-N166 PolarHBondContact OG1-N 3.05Å; T162-N166 VanDerWaalsContact OG1-N 3.14Å; T162-I168 HydrophobicContact CG2-CD1 3.78Å; T162-I168 HydrophobicContact CG2-CG1 3.8Å
163D98Very high98.4Very high59 Ų5951.3 Ų51.332%0.31630%0.3SS..THydrogen-bonded Turntrans-58.5-11.1172.8-58.41.7000113.1S53 D54 R102S53-D163 VanDerWaalsContact CA-OD2 3.27Å; S53-D163 WeakPolarHBondContact CA-OD2 3.43Å; S53-D163 WeakPolarHBondContact CB-OD2 3.34Å; D54-D163 PolarHBondContact N-OD2 2.95Å; R102-D163 VanDerWaalsContact CZ-CB 3.47Å; R102-D163 IonicContact CZ-OD2 3.57Å; R102-D163 IonicContact NH1-OD2 3.59Å; R102-D163 PolarHBondContact NH2-O 2.72Å; R102-D163 VanDerWaalsContact NH2-O 3.17Å
164N98.5Very high98.3Very high67 Ų6745.2 Ų45.236%0.35828%0.278SS..THydrogen-bonded Turntrans-105.39.2177-45.4-59.5000112.8R102 E134 T162R102-N164 PolarHBondContact NE-OD1 2.83Å; E134-N164 PolarHBondContact OE1-ND2 3.28Å; T162-N164 PolarHBondContact O-N 2.8Å; T162-N164 PolarHBondContact OG1-N 2.88Å
165G98.4Very high98.1Very high45 Ų4550.3 Ų50.346%0.46430%0.299SS..SBendtrans79.315.2176.800000115.3T162T162-G165 PolarHBondContact O-N 2.8Å
166N98.9Very high98.1Very high17 Ų1746.6 Ų46.69%0.09128%0.282CS..  trans-102.6172.1-176.5-62.1-53.3000112.6E134 V135 V161 T162E134-N166 HydrophobicContact CG-CB 3.49Å; E134-N166 VanDerWaalsContact CG-CB 3.49Å; E134-N166 WeakPolarHBondContact OE1-CB 3.37Å; E134-N166 PolarHBondContact OE1-ND2 3.04Å; V135-N166 WeakPolarHBondContact O-CB 3.41Å; V161-N166 WeakPolarHBondContact CA-O 3.1Å; T162-N166 PolarHBondContact N-O 3.07Å; T162-N166 PolarHBondContact OG1-N 3.05Å; T162-N166 VanDerWaalsContact OG1-N 3.14Å
167V98.8Very high98.1Very high12 Ų1249.9 Ų49.97%0.07330%0.303CS..EExtended strand (participates in β ladder)trans-103.7160.8173.7-67.10000111.1E134 V135 P137 R140 Y156E134-V167 CarbonylContact C-O 3.52Å; E134-V167 WeakPolarHBondContact CA-O 3.33Å; V135-V167 HydrophobicContact CB-CG2 4.23Å; V135-V167 PolarHBondContact N-O 3.45Å; V135-V167 VanDerWaalsContact O-CG2 3.23Å; V135-V167 WeakPolarHBondContact O-CG2 3.33Å; V135-V167 PolarHBondContact O-N 3.44Å; V135-V167 VanDerWaalsContact O-N 3.07Å; P137-V167 HydrophobicContact CB-CG1 4.45Å; P137-V167 HydrophobicContact CG-CG1 4.32Å; R140-V167 HydrophobicContact CB-CG2 4.47Å; Y156-V167 HydrophobicContact CD2-CB 4.23Å; Y156-V167 HydrophobicContact CE2-CB 3.67Å; Y156-V167 HydrophobicContact CE2-CG1 3.64Å
168I99Very high98Very high0 Ų052.6 Ų52.60%032%0.32CS..EExtended strand (participates in β ladder)trans-114.4136.3174.6-65.4173.2000110.6A98 L100 P132 V133 R157 T162A98-I168 HydrophobicContact CB-CD1 3.55Å; L100-I168 HydrophobicContact CD2-CD1 3.97Å; L100-I168 HydrophobicContact CD2-CG1 4.47Å; P132-I168 HydrophobicContact CB-CG2 4Å; V133-I168 CarbonylContact O-C 3.55Å; V133-I168 WeakPolarHBondContact O-CA 3.45Å; R157-I168 HydrophobicContact CB-CB 4.13Å; R157-I168 HydrophobicContact CB-CG2 4.4Å; R157-I168 PolarHBondContact N-O 2.97Å; T162-I168 HydrophobicContact CG2-CD1 3.78Å; T162-I168 HydrophobicContact CG2-CG1 3.8Å
169L98.9Very high98.1Very high4 Ų445.6 Ų45.62%0.02129%0.288CS..EExtended strand (participates in β ladder)trans-102.9119.7161.8-62.9179.7000108.8P132 V133 V135 R140 V143 A144 L147 P154 E155P132-L169 CarbonylContact C-O 3.43Å; V133-L169 PolarHBondContact N-O 2.66Å; V133-L169 PolarHBondContact O-N 2.95Å; V135-L169 HydrophobicContact CG2-CD1 4.15Å; V135-L169 HydrophobicContact CG2-CG 4.28Å; R140-L169 HydrophobicContact CG-CD2 3.88Å; V143-L169 HydrophobicContact CB-CD1 4.3Å; V143-L169 HydrophobicContact CG1-CD1 4.11Å; A144-L169 HydrophobicContact CB-CD1 3.95Å; L147-L169 HydrophobicContact CD1-CB 4.3Å; L147-L169 HydrophobicContact CD1-CD1 3.79Å; P154-L169 HydrophobicContact CB-CB 4.42Å; P154-L169 HydrophobicContact CB-CD1 4.41Å; E155-L169 CarbonylContact O-C 3.51Å; E155-L169 WeakPolarHBondContact O-CA 3.35Å
170D98.9Very high98.1Very high23 Ų2345.1 Ų45.112%0.12327%0.267CS..EExtended strand (participates in β ladder)trans-88.6116.2171.5-69.8-51.3000108.8P130 P154 E155 R157 H172P130-D170 HydrophobicContact CB-CB 4Å; P154-D170 WeakPolarHBondContact CA-O 3.23Å; E155-D170 PolarHBondContact N-O 3.11Å; E155-D170 PolarHBondContact O-N 3.23Å; R157-D170 WeakPolarHBondContact CB-OD2 3.4Å; R157-D170 IonicContact CZ-OD1 3.51Å; R157-D170 IonicContact CZ-OD2 2.8Å; R157-D170 IonicContact NE-OD1 3.47Å; R157-D170 IonicContact NE-OD2 2.68Å; R157-D170 PolarHBondContact NE-OD2 2.82Å; R157-D170 IonicContact NH2-OD1 3.8Å; R157-D170 PolarHBondContact NH2-OD1 2.87Å; R157-D170 IonicContact NH2-OD2 3.48Å; D170-H172 PolarHBondContact O-CD2 3.13Å; D170-H172 VanDerWaalsContact O-CD2 3.28Å
171V98.8Very high98.2Very high2 Ų245.5 Ų45.51%0.01227%0.274CS..EExtended strand (participates in β ladder)trans-99.1108.9-172.4-169.30000110P130 L131 V133 L147 P154 M174P130-V171 WeakPolarHBondContact CA-O 3.5Å; L131-V171 HydrophobicContact CB-CB 4.26Å; L131-V171 PolarHBondContact N-O 3.25Å; L131-V171 WeakPolarHBondContact O-CG2 3.45Å; L131-V171 PolarHBondContact O-N 3.02Å; V133-V171 HydrophobicContact CG2-CG2 3.84Å; L147-V171 HydrophobicContact CB-CG2 4.5Å; L147-V171 HydrophobicContact CD1-CG2 3.69Å; L147-V171 HydrophobicContact CD2-CG2 4.18Å; L147-V171 HydrophobicContact CG-CG2 4.34Å; P154-V171 HydrophobicContact CB-CG2 4.4Å; V171-M174 HydrophobicContact CG1-CG 3.96Å; V171-M174 HydrophobicContact CG1-SD 4.14Å
172H98.7Very high98.2Very high47 Ų4742.4 Ų42.422%0.21825%0.254CS..EExtended strand (participates in β ladder)trans-91160.1-178.1-62.3-100.6000112.4P130 R153 E155 D170P130-H172 WeakPolarHBondContact CG-CE1 3.44Å; P130-H172 WeakPolarHBondContact CG-ND1 3.21Å; R153-H172 HydrophobicContact CB-CB 4.33Å; R153-H172 PolarHBondContact N-O 2.84Å; R153-H172 PolarHBondContact O-N 2.91Å; E155-H172 IonicContact OE2-NE2 2.73Å; D170-H172 PolarHBondContact O-CD2 3.13Å; D170-H172 VanDerWaalsContact O-CD2 3.28Å
173G96.3Very high98.2Very high71 Ų7142.5 Ų42.573%0.73225%0.254SS*.SBendtrans75.326.1167.700000114.2
174M95Very high98.2Very high19 Ų1943.4 Ų43.49%0.09426%0.258CS..  trans-93.4141.5178-60.9-67.4-73.900110.3G127 G152 V171 I176 M182G127-M174 CarbonylContact C-O 3.51Å; G127-M174 WeakPolarHBondContact CA-O 3.4Å; G152-M174 WeakPolarHBondContact CA-SD 3.34Å; G152-M174 PolarHBondContact N-SD 3.42Å; G152-M174 VanDerWaalsContact N-SD 3.42Å; V171-M174 HydrophobicContact CG1-CG 3.96Å; V171-M174 HydrophobicContact CG1-SD 4.14Å; M174-I176 HydrophobicContact CB-CD1 4.22Å; M174-I176 HydrophobicContact CB-CG1 3.8Å; M174-M182 HydrophobicContact CE-CE 3.42Å; M174-M182 VanDerWaalsContact CE-CE 3.42Å; M174-M182 HydrophobicContact CE-SD 3.67Å
175E96.2Very high98.2Very high135 Ų13542.3 Ų42.363%0.63126%0.259SS*.  trans-117.1102.7162-172.6178.7166.600107.2I125 L177I125-E175 HydrophobicContact CD1-CG 4.43Å; I125-E175 WeakPolarHBondContact CD1-OE1 3.46Å; I125-E175 HydrophobicContact CG2-CG 3.71Å; E175-L177 HydrophobicContact CG-CD2 4.17Å; E175-L177 HydrophobicContact CG-CG 4.49Å; E175-L177 PolarHBondContact O-N 2.75Å
176I98.2Very high98.2Very high4 Ų440.2 Ų40.22%0.02124%0.237CC..BIsolated β-bridgetrans-95.984.3-165.8-49.8174000109.3I93 L126 L131 M174 P179 M182 L197I93-I176 HydrophobicContact CD1-CD1 4.14Å; L126-I176 HydrophobicContact CB-CB 4.18Å; L126-I176 HydrophobicContact CB-CD1 4.4Å; L126-I176 WeakPolarHBondContact O-CB 3.37Å; L126-I176 WeakPolarHBondContact O-CG1 3.42Å; L126-I176 PolarHBondContact O-N 3.36Å; L131-I176 HydrophobicContact CD2-CD1 4.21Å; M174-I176 HydrophobicContact CB-CD1 4.22Å; M174-I176 HydrophobicContact CB-CG1 3.8Å; I176-P179 HydrophobicContact CG2-CB 4.16Å; I176-P179 HydrophobicContact CG2-CG 3.93Å; I176-M182 HydrophobicContact CG2-CB 3.87Å; I176-M182 HydrophobicContact CG2-CG 4.07Å; I176-L197 HydrophobicContact CD1-CD1 4.44Å; I176-L197 HydrophobicContact CD1-CD2 3.99Å; I176-L197 HydrophobicContact CG2-CD1 4.33Å; I176-L197 HydrophobicContact CG2-CD2 4.4Å
177L97.4Very high98.2Very high131 Ų13142.5 Ų42.569%0.68625%0.249SC*.SBendtrans-73.1-33.3-178.3-60.7177.8000113.7I125 E175I125-L177 HydrophobicContact CD1-CD2 3.92Å; I125-L177 HydrophobicContact CG2-CD2 4.18Å; E175-L177 HydrophobicContact CG-CD2 4.17Å; E175-L177 HydrophobicContact CG-CG 4.49Å; E175-L177 PolarHBondContact O-N 2.75Å
178D98.2Very high98.2Very high94 Ų9445.7 Ų45.750%0.50328%0.276SS..  trans-122.686.4172.9-172.1-19.6000109.8I180 A181 M182D178-I180 PolarHBondContact O-N 3.41Å; D178-I180 PolarHBondContact OD1-N 2.97Å; D178-A181 HydrophobicContact CB-CB 4.02Å; D178-A181 VanDerWaalsContact CG-CB 3.41Å; D178-A181 PolarHBondContact O-N 3.01Å; D178-A181 PolarHBondContact OD1-N 3.2Å; D178-A181 WeakPolarHBondContact OD2-CB 3.36Å; D178-M182 WeakPolarHBondContact O-CB 3.29Å; D178-M182 PolarHBondContact O-N 2.51Å
179P98.7Very high98.2Very high4 Ų446.7 Ų46.73%0.02628%0.282CS..Hα-helixtrans-59.7-29.5-179.6-30.340.5000114.3Q91 L126 I176 E183 L197 A199Q91-P179 HydrophobicContact CB-CB 4.34Å; Q91-P179 VanDerWaalsContact OE1-CG 3.29Å; L126-P179 HydrophobicContact CD1-CB 4.13Å; L126-P179 HydrophobicContact CD1-CG 3.85Å; I176-P179 HydrophobicContact CG2-CB 4.16Å; I176-P179 HydrophobicContact CG2-CG 3.93Å; P179-E183 WeakPolarHBondContact O-CB 3.33Å; P179-E183 PolarHBondContact O-N 2.99Å; P179-L197 HydrophobicContact CB-CD2 4.31Å; P179-A199 HydrophobicContact CB-CB 3.55Å
180I98.7Very high98.2Very high66 Ų6652 Ų5234%0.33832%0.317SS..Hα-helixtrans-72.5-49.5179.6-66.1176.2000109.8D178 M182 E183 N184 A199D178-I180 PolarHBondContact O-N 3.41Å; D178-I180 PolarHBondContact OD1-N 2.97Å; I180-M182 VanDerWaalsContact C-N 3.31Å; I180-M182 PolarHBondContact O-N 3.29Å; I180-E183 PolarHBondContact O-N 3.38Å; I180-N184 WeakPolarHBondContact O-CB 3.37Å; I180-N184 VanDerWaalsContact O-CG 3.27Å; I180-N184 PolarHBondContact O-N 3.3Å; I180-N184 PolarHBondContact O-ND2 2.73Å; I180-A199 HydrophobicContact CG1-CB 3.92Å
181A98.6Very high98.2Very high50 Ų5052 Ų5241%0.41332%0.322SS..Hα-helixtrans-61.4-41.8177.400000111.5D178 N184 A185D178-A181 HydrophobicContact CB-CB 4.02Å; D178-A181 VanDerWaalsContact CG-CB 3.41Å; D178-A181 PolarHBondContact O-N 3.01Å; D178-A181 PolarHBondContact OD1-N 3.2Å; D178-A181 WeakPolarHBondContact OD2-CB 3.36Å; A181-N184 PolarHBondContact O-N 3.09Å; A181-A185 VanDerWaalsContact O-CB 3.28Å; A181-A185 WeakPolarHBondContact O-CB 3.32Å; A181-A185 PolarHBondContact O-N 3.06Å
182M98.6Very high98.2Very high34 Ų3453 Ų5317%0.16733%0.328CS..Hα-helixtrans-64.6-44.4176.9-172.864.96800112.1L150 M174 I176 D178 I180 N184 A185 I186 L197L150-M182 HydrophobicContact CD1-SD 4.31Å; M174-M182 HydrophobicContact CE-CE 3.42Å; M174-M182 VanDerWaalsContact CE-CE 3.42Å; M174-M182 HydrophobicContact CE-SD 3.67Å; I176-M182 HydrophobicContact CG2-CB 3.87Å; I176-M182 HydrophobicContact CG2-CG 4.07Å; D178-M182 WeakPolarHBondContact O-CB 3.29Å; D178-M182 PolarHBondContact O-N 2.51Å; I180-M182 VanDerWaalsContact C-N 3.31Å; I180-M182 PolarHBondContact O-N 3.29Å; M182-N184 VanDerWaalsContact C-N 3.34Å; M182-N184 PolarHBondContact O-N 3.19Å; M182-A185 PolarHBondContact O-N 2.91Å; M182-I186 HydrophobicContact CG-CD1 3.84Å; M182-I186 WeakPolarHBondContact O-CG1 3.49Å; M182-I186 PolarHBondContact O-N 2.89Å; M182-I186 HydrophobicContact SD-CD1 3.87Å; M182-I186 HydrophobicContact SD-CG1 4.22Å; M182-L197 HydrophobicContact CB-CD1 3.78Å; M182-L197 HydrophobicContact CG-CD1 3.6Å
183E98.9Very high98.2Very high9 Ų953.2 Ų53.24%0.04233%0.332CS..Hα-helixtrans-57.2-48.4176178.3172.2-166.100110.9K104 P179 I180 I186 N187 V195 L197 A199 N200K104-E183 IonicContact NZ-OE1 2.82Å; K104-E183 PolarHBondContact NZ-OE1 3Å; P179-E183 WeakPolarHBondContact O-CB 3.33Å; P179-E183 PolarHBondContact O-N 2.99Å; I180-E183 PolarHBondContact O-N 3.38Å; E183-I186 PolarHBondContact O-N 3.14Å; E183-N187 WeakPolarHBondContact O-CB 3.44Å; E183-N187 PolarHBondContact O-N 3.35Å; E183-N187 PolarHBondContact O-ND2 3.24Å; E183-V195 HydrophobicContact CB-CG1 4.34Å; E183-V195 HydrophobicContact CG-CG1 3.7Å; E183-L197 HydrophobicContact CB-CB 3.9Å; E183-L197 HydrophobicContact CB-CD1 4.2Å; E183-L197 HydrophobicContact CG-CB 4.25Å; E183-A199 WeakPolarHBondContact OE2-CA 3.34Å; E183-A199 WeakPolarHBondContact OE2-CB 3.31Å; E183-A199 PolarHBondContact OE2-N 2.94Å; E183-N200 PolarHBondContact OE2-N 2.85Å; E183-N200 PolarHBondContact OE2-ND2 2.8Å
184N98.8Very high98.3Very high77 Ų7750.5 Ų50.541%0.41230%0.302SS..Hα-helixtrans-66.2-41.4-179.2-67.4-22.6000112.2I180 A181 M182 A188 N200I180-N184 WeakPolarHBondContact O-CB 3.37Å; I180-N184 VanDerWaalsContact O-CG 3.27Å; I180-N184 PolarHBondContact O-N 3.3Å; I180-N184 PolarHBondContact O-ND2 2.73Å; A181-N184 PolarHBondContact O-N 3.09Å; M182-N184 VanDerWaalsContact C-N 3.34Å; M182-N184 PolarHBondContact O-N 3.19Å; N184-A188 WeakPolarHBondContact O-CB 3.16Å; N184-A188 PolarHBondContact O-N 3.21Å; N184-A188 VanDerWaalsContact O-N 3.12Å; N184-N200 PolarHBondContact OD1-ND2 3.15Å
185A98.6Very high98.5Very high44 Ų4449.6 Ų49.636%0.36430%0.297SS..Hα-helixtrans-63.8-42.2178.200000112.2A181 M182 A188A181-A185 VanDerWaalsContact O-CB 3.28Å; A181-A185 WeakPolarHBondContact O-CB 3.32Å; A181-A185 PolarHBondContact O-N 3.06Å; M182-A185 PolarHBondContact O-N 2.91Å; A185-A188 PolarHBondContact O-N 3.38Å
186I98.8Very high98.6Very high2 Ų243.2 Ų43.21%0.0127%0.267CS..Hα-helixtrans-70.4-43.6179.1-65.5170.7000110.7L131 V133 L147 L150 M182 E183 A188 I189 V192 V195L131-I186 HydrophobicContact CD2-CD1 3.67Å; V133-I186 HydrophobicContact CG1-CG2 4Å; V133-I186 HydrophobicContact CG2-CG2 4.24Å; L147-I186 HydrophobicContact CD2-CD1 4.18Å; L147-I186 HydrophobicContact CD2-CG1 4.09Å; L147-I186 HydrophobicContact CD2-CG2 4.14Å; L150-I186 HydrophobicContact CD1-CG1 3.69Å; M182-I186 HydrophobicContact CG-CD1 3.84Å; M182-I186 WeakPolarHBondContact O-CG1 3.49Å; M182-I186 PolarHBondContact O-N 2.89Å; M182-I186 HydrophobicContact SD-CD1 3.87Å; M182-I186 HydrophobicContact SD-CG1 4.22Å; E183-I186 PolarHBondContact O-N 3.14Å; I186-A188 PolarHBondContact O-N 3.33Å; I186-I189 HydrophobicContact CG2-CD1 4.5Å; I186-I189 WeakPolarHBondContact O-CB 2.96Å; I186-I189 WeakPolarHBondContact O-CG1 3.47Å; I186-I189 PolarHBondContact O-N 3.02Å; I186-V192 HydrophobicContact CG2-CG1 4.31Å; I186-V192 HydrophobicContact CG2-CG2 4.27Å; I186-V195 HydrophobicContact CB-CB 4.17Å; I186-V195 HydrophobicContact CB-CG2 4.07Å; I186-V195 HydrophobicContact CD1-CG2 3.82Å; I186-V195 HydrophobicContact CG2-CB 3.72Å; I186-V195 HydrophobicContact CG2-CG2 3.78Å
187N98.7Very high98.7Very high65 Ų6543 Ų4335%0.34827%0.266SS..Hα-helixtrans-61.1-25.5176.8-77.7-26.2000113E183 I189 V195E183-N187 WeakPolarHBondContact O-CB 3.44Å; E183-N187 PolarHBondContact O-N 3.35Å; E183-N187 PolarHBondContact O-ND2 3.24Å; N187-I189 PolarHBondContact O-N 2.97Å; N187-V195 WeakPolarHBondContact OD1-CG1 3.36Å; N187-V195 PolarHBondContact OD1-N 2.8Å
188A98.6Very high98.7Very high78 Ų7836.9 Ų36.965%0.64523%0.234SC*.THydrogen-bonded Turntrans-74.9-8.2177.100000114.2N184 A185 I186 P190N184-A188 WeakPolarHBondContact O-CB 3.16Å; N184-A188 PolarHBondContact O-N 3.21Å; N184-A188 VanDerWaalsContact O-N 3.12Å; A185-A188 PolarHBondContact O-N 3.38Å; I186-A188 PolarHBondContact O-N 3.33Å; A188-P190 WeakPolarHBondContact O-CD 3.44Å
189I98.8Very high98.8Very high21 Ų2132.7 Ų32.711%0.10821%0.212CC..SBendtrans-80.1119.7-179.4-59.5164.5000109.7V143 Q146 L147 L150 I186 N187 G191 V192V143-I189 HydrophobicContact CB-CG2 4.47Å; V143-I189 HydrophobicContact CG1-CG2 4.37Å; V143-I189 HydrophobicContact CG2-CG2 4.06Å; Q146-I189 HydrophobicContact CB-CD1 3.73Å; Q146-I189 HydrophobicContact CB-CG1 4.12Å; Q146-I189 HydrophobicContact CB-CG2 4.07Å; Q146-I189 HydrophobicContact CG-CG2 3.93Å; L147-I189 HydrophobicContact CD2-CD1 4.41Å; L150-I189 HydrophobicContact CD1-CD1 4.3Å; I186-I189 HydrophobicContact CG2-CD1 4.5Å; I186-I189 WeakPolarHBondContact O-CB 2.96Å; I186-I189 WeakPolarHBondContact O-CG1 3.47Å; I186-I189 PolarHBondContact O-N 3.02Å; N187-I189 PolarHBondContact O-N 2.97Å; I189-G191 PolarHBondContact O-N 3.42Å; I189-V192 HydrophobicContact CB-CG2 3.85Å; I189-V192 HydrophobicContact CG2-CG2 4.22Å; I189-V192 WeakPolarHBondContact O-CB 3.33Å; I189-V192 PolarHBondContact O-N 2.94Å
190P98.8Very high98.8Very high117 Ų11736.4 Ų36.476%0.7623%0.232SC*.THydrogen-bonded Turntrans-57.3129176.6-25.835.6000112.4A188A188-P190 WeakPolarHBondContact O-CD 3.44Å
191G98.7Very high98.7Very high23 Ų2336.2 Ų36.224%0.23723%0.227CC..THydrogen-bonded Turntrans97.3-11.9-177.100000114.4V135 I136 I189V135-G191 CarbonylContact C-O 3.48Å; V135-G191 WeakPolarHBondContact CA-O 3.49Å; I136-G191 PolarHBondContact N-O 2.97Å; I189-G191 PolarHBondContact O-N 3.42Å
192V98.9Very high98.7Very high21 Ų2134 Ų3413%0.12721%0.21CC..EExtended strand (participates in β ladder)trans-70.2130.9162.5173.20000108.5V133 V143 I186 I189V133-V192 HydrophobicContact CG1-CB 4.48Å; V133-V192 HydrophobicContact CG1-CG1 3.89Å; V133-V192 HydrophobicContact CG1-CG2 3.86Å; V143-V192 HydrophobicContact CG1-CG2 3.62Å; V143-V192 HydrophobicContact CG2-CG2 4.15Å; I186-V192 HydrophobicContact CG2-CG1 4.31Å; I186-V192 HydrophobicContact CG2-CG2 4.27Å; I189-V192 HydrophobicContact CB-CG2 3.85Å; I189-V192 HydrophobicContact CG2-CG2 4.22Å; I189-V192 WeakPolarHBondContact O-CB 3.33Å; I189-V192 PolarHBondContact O-N 2.94Å
193V98.9Very high98.7Very high52 Ų5232.4 Ų32.432%0.31520%0.202SC..EExtended strand (participates in β ladder)trans-90.6-55.9171.21780000108.7T101 E134 I136T101-V193 HydrophobicContact CG2-CG1 4.21Å; E134-V193 HydrophobicContact CB-CB 4.19Å; E134-V193 HydrophobicContact CG-CB 4.03Å; E134-V193 HydrophobicContact CG-CG1 4.41Å; E134-V193 HydrophobicContact CG-CG2 4.47Å; E134-V193 PolarHBondContact O-N 3.42Å; I136-V193 HydrophobicContact CD1-CG2 3.64Å; I136-V193 HydrophobicContact CG1-CG2 3.99Å
194T98.9Very high98.7Very high15 Ų1534 Ų349%0.09221%0.211CC..EExtended strand (participates in β ladder)trans-150.8138.3178.3-53.40000110.5T101 K104 E134T101-T194 WeakPolarHBondContact CB-OG1 3.45Å; T101-T194 WeakPolarHBondContact OG1-CB 3.48Å; T101-T194 PolarHBondContact OG1-OG1 3.35Å; K104-T194 HydrophobicContact CB-CG2 4.26Å; K104-T194 HydrophobicContact CD-CG2 3.78Å; E134-T194 PolarHBondContact N-O 3.01Å; E134-T194 PolarHBondContact O-N 3.46Å
195V98.9Very high98.7Very high0 Ų030.9 Ų30.90%019%0.194CC..EExtended strand (participates in β ladder)trans-90.8143.7165.963.80000111.5K104 L131 V133 E183 I186 N187 L197K104-V195 WeakPolarHBondContact CE-O 3.36Å; K104-V195 PolarHBondContact NZ-O 2.93Å; L131-V195 HydrophobicContact CD1-CG2 3.97Å; L131-V195 HydrophobicContact CD2-CG2 3.79Å; L131-V195 HydrophobicContact CG-CG2 4.06Å; V133-V195 HydrophobicContact CG2-CG2 4.23Å; E183-V195 HydrophobicContact CB-CG1 4.34Å; E183-V195 HydrophobicContact CG-CG1 3.7Å; I186-V195 HydrophobicContact CB-CB 4.17Å; I186-V195 HydrophobicContact CB-CG2 4.07Å; I186-V195 HydrophobicContact CD1-CG2 3.82Å; I186-V195 HydrophobicContact CG2-CB 3.72Å; I186-V195 HydrophobicContact CG2-CG2 3.78Å; N187-V195 WeakPolarHBondContact OD1-CG1 3.36Å; N187-V195 PolarHBondContact OD1-N 2.8Å; V195-L197 HydrophobicContact CG1-CB 4.39Å; V195-L197 HydrophobicContact CG2-CB 4.3Å; V195-L197 HydrophobicContact CG2-CD1 4.43Å; V195-L197 HydrophobicContact CG2-CG 4.36Å; V195-L197 PolarHBondContact O-N 3.01Å; V195-L197 VanDerWaalsContact O-N 3.1Å
196G98.9Very high98.7Very high0 Ų028.8 Ų28.80%018%0.177CC..SBendtrans-72.48.3179.400000115.9I93 K94 P132I93-G196 CarbonylContact C-O 3.51Å; I93-G196 WeakPolarHBondContact CA-O 3.34Å; K94-G196 PolarHBondContact N-O 3.19Å; K94-G196 WeakPolarHBondContact O-CA 3.47Å; P132-G196 WeakPolarHBondContact O-CA 3.27Å; P132-G196 PolarHBondContact O-N 3.27Å
197L98.9Very high98.7Very high0 Ų028.7 Ų28.70%018%0.177CC..EExtended strand (participates in β ladder)trans-84119.5173.4-80.6170.6000109.9M92 I93 K104 L126 L131 I176 P179 M182 E183 V195M92-L197 CarbonylContact O-C 3.6Å; M92-L197 WeakPolarHBondContact O-CA 3.49Å; I93-L197 HydrophobicContact CG1-CD2 4.05Å; K104-L197 WeakPolarHBondContact CE-O 3.49Å; K104-L197 PolarHBondContact NZ-O 3.48Å; L126-L197 HydrophobicContact CD1-CD2 4.04Å; L131-L197 HydrophobicContact CD1-CB 4.5Å; L131-L197 HydrophobicContact CD1-CD2 4.35Å; L131-L197 HydrophobicContact CD1-CG 3.75Å; L131-L197 HydrophobicContact CD2-CD1 3.93Å; L131-L197 HydrophobicContact CD2-CG 3.97Å; I176-L197 HydrophobicContact CD1-CD1 4.44Å; I176-L197 HydrophobicContact CD1-CD2 3.99Å; I176-L197 HydrophobicContact CG2-CD1 4.33Å; I176-L197 HydrophobicContact CG2-CD2 4.4Å; P179-L197 HydrophobicContact CB-CD2 4.31Å; M182-L197 HydrophobicContact CB-CD1 3.78Å; M182-L197 HydrophobicContact CG-CD1 3.6Å; E183-L197 HydrophobicContact CB-CB 3.9Å; E183-L197 HydrophobicContact CB-CD1 4.2Å; E183-L197 HydrophobicContact CG-CB 4.25Å; V195-L197 HydrophobicContact CG1-CB 4.39Å; V195-L197 HydrophobicContact CG2-CB 4.3Å; V195-L197 HydrophobicContact CG2-CD1 4.43Å; V195-L197 HydrophobicContact CG2-CG 4.36Å; V195-L197 PolarHBondContact O-N 3.01Å; V195-L197 VanDerWaalsContact O-N 3.1Å
198F98.8Very high98.7Very high2 Ų225.6 Ų25.61%0.00916%0.16CC..EExtended strand (participates in β ladder)trans-104.680172.5-75.9-126.4000107.4Q91 M92 K94 E103 K104 A107 F113 G202Q91-F198 WeakPolarHBondContact CA-O 3.4Å; M92-F198 HydrophobicContact CB-CB 4.24Å; M92-F198 HydrophobicContact CE-CB 3.77Å; M92-F198 HydrophobicContact CE-CD1 4.43Å; M92-F198 HydrophobicContact CE-CG 4.42Å; M92-F198 PolarHBondContact N-O 2.81Å; M92-F198 VanDerWaalsContact N-O 3.14Å; M92-F198 PolarHBondContact O-N 3.36Å; K94-F198 HydrophobicContact CB-CD2 3.82Å; K94-F198 HydrophobicContact CB-CE2 3.59Å; K94-F198 HydrophobicContact CB-CZ 4.28Å; K94-F198 HydrophobicContact CD-CD1 3.93Å; K94-F198 HydrophobicContact CD-CD2 3.81Å; K94-F198 HydrophobicContact CD-CE1 3.88Å; K94-F198 HydrophobicContact CD-CE2 3.8Å; K94-F198 HydrophobicContact CD-CG 3.89Å; K94-F198 HydrophobicContact CD-CZ 3.82Å; K94-F198 VanDerWaalsContact CE-CZ 3.48Å; K94-F198 HydrophobicContact CG-CD2 4.12Å; K94-F198 HydrophobicContact CG-CE2 4.18Å; E103-F198 HydrophobicContact CB-CZ 3.99Å; K104-F198 HydrophobicContact CB-CE1 3.81Å; K104-F198 HydrophobicContact CB-CE2 4.12Å; K104-F198 HydrophobicContact CB-CZ 3.47Å; K104-F198 VanDerWaalsContact CB-CZ 3.47Å; K104-F198 VanDerWaalsContact CE-CE2 3.5Å; K104-F198 HydrophobicContact CG-CD1 4.44Å; K104-F198 HydrophobicContact CG-CE1 4.01Å; K104-F198 HydrophobicContact CG-CE2 4.43Å; K104-F198 HydrophobicContact CG-CZ 4Å; A107-F198 HydrophobicContact CB-CD1 4.37Å; A107-F198 HydrophobicContact CB-CE1 3.98Å; F113-F198 AromaticContact CE1-CD1 3.99Å; F113-F198 HydrophobicContact CE1-CD1 3.99Å; F113-F198 HydrophobicContact CE1-CE1 4.12Å; F198-G202 WeakPolarHBondContact O-CA 3.4Å
199A98.6Very high98.6Very high6 Ų621.9 Ų21.95%0.0513%0.13CC..  trans-117.8-46.2-17200000112.7Q91 P179 I180 E183 R201Q91-A199 HydrophobicContact CB-CB 4.21Å; Q91-A199 HydrophobicContact CG-CB 4.12Å; P179-A199 HydrophobicContact CB-CB 3.55Å; I180-A199 HydrophobicContact CG1-CB 3.92Å; E183-A199 WeakPolarHBondContact OE2-CA 3.34Å; E183-A199 WeakPolarHBondContact OE2-CB 3.31Å; E183-A199 PolarHBondContact OE2-N 2.94Å; A199-R201 PolarHBondContact O-N 2.68Å
200N98.4Very high98.6Very high83 Ų8322.2 Ų22.244%0.44413%0.133SC..THydrogen-bonded Turntrans-58.7-41.3171.8-75.6-82.3000110.5E183 N184E183-N200 PolarHBondContact OE2-N 2.85Å; E183-N200 PolarHBondContact OE2-ND2 2.8Å; N184-N200 PolarHBondContact OD1-ND2 3.15Å
201R97.9Very high98.4Very high61 Ų6121.4 Ų21.423%0.2313%0.127CC..THydrogen-bonded Turntrans-121.382.1169.6-164.7-77-177-98.5-8.3108.8A107 A110 A199 D204A107-R201 WeakPolarHBondContact O-CD 3.27Å; A107-R201 PolarHBondContact O-NE 3.49Å; A110-R201 PolarHBondContact O-NH2 2.71Å; A199-R201 PolarHBondContact O-N 2.68Å; R201-D204 IonicContact CZ-OD2 3.3Å; R201-D204 VanDerWaalsContact CZ-OD2 3.3Å; R201-D204 IonicContact NH1-OD1 3.58Å; R201-D204 IonicContact NH1-OD2 2.7Å; R201-D204 PolarHBondContact NH1-OD2 3.19Å; R201-D204 IonicContact NH2-OD2 2.97Å; R201-D204 PolarHBondContact NH2-OD2 3.36Å
202G98.2Very high98.2Very high5 Ų528.1 Ų28.15%0.05216%0.158CC..  trans-73.5-174.2172.100000113.1M90 F198M90-G202 CarbonylContact O-C 3.5Å; M90-G202 VanDerWaalsContact O-CA 3.28Å; M90-G202 WeakPolarHBondContact O-CA 3.49Å; F198-G202 WeakPolarHBondContact O-CA 3.4Å
203A98.7Very high98.1Very high0 Ų028.7 Ų28.70%017%0.168CC..  trans-73.6147.917400000111.6I86 M90 M92 F113 C115I86-A203 HydrophobicContact CD1-CB 4.39Å; M90-A203 HydrophobicContact CB-CB 4.34Å; M90-A203 VanDerWaalsContact CB-O 3.23Å; M90-A203 WeakPolarHBondContact CB-O 3.48Å; M90-A203 HydrophobicContact CE-CB 4.16Å; M90-A203 PolarHBondContact O-N 3.17Å; M92-A203 HydrophobicContact CE-CB 3.86Å; M92-A203 HydrophobicContact SD-CB 3.99Å; F113-A203 HydrophobicContact CD2-CB 3.69Å; F113-A203 HydrophobicContact CE2-CB 4.22Å; F113-A203 HydrophobicContact CG-CB 4.46Å; C115-A203 HydrophobicContact CB-CB 3.81Å
204D98.6Very high98.1Very high42 Ų4228.7 Ų28.723%0.22517%0.168CC..SBendtrans-90.8-33.8172.2-58.3-62.3000110.9K112 F113 R201 K219K112-D204 VanDerWaalsContact CA-OD2 3.3Å; K112-D204 WeakPolarHBondContact CA-OD2 3.49Å; F113-D204 PolarHBondContact N-OD2 3.01Å; F113-D204 PolarHBondContact O-N 3.44Å; R201-D204 IonicContact CZ-OD2 3.3Å; R201-D204 VanDerWaalsContact CZ-OD2 3.3Å; R201-D204 IonicContact NH1-OD1 3.58Å; R201-D204 IonicContact NH1-OD2 2.7Å; R201-D204 PolarHBondContact NH1-OD2 3.19Å; R201-D204 IonicContact NH2-OD2 2.97Å; R201-D204 PolarHBondContact NH2-OD2 3.36Å; D204-K219 PolarHBondContact O-N 2.73Å; D204-K219 VanDerWaalsContact O-N 3.14Å
205V98.6Very high98Very high11 Ų1133.5 Ų33.57%0.06719%0.187CC..EExtended strand (participates in β ladder)trans-135.8142176.7-178.70000109Y17 F113 I114 C115 L207 T216 I217Y17-V205 HydrophobicContact CE1-CG1 4.36Å; Y17-V205 HydrophobicContact CE1-CG2 4.28Å; Y17-V205 HydrophobicContact CE2-CG1 4.44Å; Y17-V205 WeakPolarHBondContact OH-CG1 3.43Å; F113-V205 PolarHBondContact O-N 3.03Å; I114-V205 WeakPolarHBondContact CA-O 3.29Å; I114-V205 HydrophobicContact CD1-CB 3.77Å; I114-V205 HydrophobicContact CD1-CG2 3.88Å; I114-V205 HydrophobicContact CG2-CB 4.49Å; C115-V205 PolarHBondContact N-O 3.08Å; V205-L207 HydrophobicContact CG1-CD2 4.29Å; V205-T216 HydrophobicContact CG1-CG2 3.96Å; V205-I217 CarbonylContact C-O 3.41Å; V205-I217 WeakPolarHBondContact CA-O 3.5Å
206A98.7Very high98Very high1 Ų136.7 Ų36.71%0.00821%0.207CC..EExtended strand (participates in β ladder)trans-122.3127.4167.100000110.8I86 M90 C115 I208 I217I86-A206 HydrophobicContact CD1-CB 3.81Å; M90-A206 HydrophobicContact CE-CB 3.44Å; M90-A206 VanDerWaalsContact CE-CB 3.44Å; M90-A206 VanDerWaalsContact CE-N 3.33Å; M90-A206 HydrophobicContact SD-CB 4.42Å; C115-A206 HydrophobicContact CB-CB 4.18Å; C115-A206 CarbonylContact O-C 3.54Å; C115-A206 WeakPolarHBondContact O-CA 3.4Å; A206-I208 HydrophobicContact CB-CD1 3.99Å; A206-I208 HydrophobicContact CB-CG1 4.28Å; A206-I217 HydrophobicContact CB-CB 4.38Å; A206-I217 PolarHBondContact N-O 2.94Å; A206-I217 PolarHBondContact O-N 3.42Å
207L98.7Very high97.9Very high0 Ų038.8 Ų38.80%022%0.218CC..EExtended strand (participates in β ladder)trans-100113.8169.7-58-178.4000108.1V10 A13 A14 Y17 I114 C115 I116 A117 V205 V214 T216V10-L207 HydrophobicContact CB-CB 4.28Å; V10-L207 HydrophobicContact CG1-CB 4.3Å; V10-L207 WeakPolarHBondContact CG1-O 3.22Å; A13-L207 HydrophobicContact CB-CD1 4.01Å; A14-L207 HydrophobicContact CB-CD1 3.98Å; Y17-L207 HydrophobicContact CD2-CD1 4.38Å; Y17-L207 HydrophobicContact CE2-CD1 3.91Å; Y17-L207 HydrophobicContact CE2-CD2 3.98Å; Y17-L207 HydrophobicContact CE2-CG 4.26Å; I114-L207 HydrophobicContact CG2-CD1 4.14Å; I114-L207 HydrophobicContact CG2-CG 4.21Å; C115-L207 PolarHBondContact O-N 3.45Å; I116-L207 HydrophobicContact CG2-CB 4.24Å; I116-L207 HydrophobicContact CG2-CD1 4.17Å; A117-L207 PolarHBondContact N-O 3.38Å; V205-L207 HydrophobicContact CG1-CD2 4.29Å; L207-V214 HydrophobicContact CB-CG1 3.91Å; L207-V214 HydrophobicContact CD2-CG1 4.24Å; L207-T216 HydrophobicContact CD2-CG2 4.09Å; L207-T216 WeakPolarHBondContact CD2-OG1 3.38Å
208I98.4Very high97.7Very high0 Ų043.5 Ų43.50%025%0.246CC..EExtended strand (participates in β ladder)trans-112.9115.1-172.1-53.1-65.1000109.4I86 A117 A119 Q122 A206 T210 V214 K215 I217I86-I208 HydrophobicContact CG2-CD1 4.39Å; A117-I208 HydrophobicContact CB-CD1 4.13Å; A117-I208 CarbonylContact O-C 3.58Å; A117-I208 VanDerWaalsContact O-CA 3.29Å; A117-I208 WeakPolarHBondContact O-CA 3.47Å; A119-I208 HydrophobicContact CB-CG2 4.23Å; Q122-I208 HydrophobicContact CG-CD1 4Å; Q122-I208 HydrophobicContact CG-CG1 4.41Å; Q122-I208 HydrophobicContact CG-CG2 4.09Å; A206-I208 HydrophobicContact CB-CD1 3.99Å; A206-I208 HydrophobicContact CB-CG1 4.28Å; I208-T210 HydrophobicContact CG2-CG2 4.29Å; I208-T210 PolarHBondContact O-N 3.31Å; I208-V214 WeakPolarHBondContact O-CA 3.47Å; I208-K215 HydrophobicContact CB-CB 4.44Å; I208-K215 PolarHBondContact N-O 2.95Å; I208-K215 PolarHBondContact O-N 2.86Å; I208-I217 HydrophobicContact CG1-CD1 3.95Å
209G98.1Very high97Very high0 Ų052.1 Ų52.10%028%0.284CS..EExtended strand (participates in β ladder)trans-77.6115.1178.300000110.2A117 A119A117-G209 PolarHBondContact O-N 3.19Å; A119-G209 WeakPolarHBondContact CB-O 3.35Å; A119-G209 PolarHBondContact N-O 3.49Å
210T97.2Very high96.9Very high28 Ų2854.5 Ų54.517%0.17230%0.295CS..EExtended strand (participates in β ladder)trans-117166.4174.4830000110.3L6 A119 I208 D212 G213 K215L6-T210 VanDerWaalsContact CD2-O 3.25Å; L6-T210 WeakPolarHBondContact CD2-O 3.37Å; A119-T210 HydrophobicContact CB-CG2 4.37Å; I208-T210 HydrophobicContact CG2-CG2 4.29Å; I208-T210 PolarHBondContact O-N 3.31Å; T210-D212 PolarHBondContact O-N 3.42Å; T210-D212 VanDerWaalsContact O-N 3.15Å; T210-D212 PolarHBondContact OG1-N 3.44Å; T210-D212 VanDerWaalsContact OG1-N 3.12Å; T210-G213 PolarHBondContact N-O 3.21Å; T210-G213 PolarHBondContact O-N 3.28Å; T210-G213 VanDerWaalsContact O-N 3.11Å; T210-G213 PolarHBondContact OG1-N 2.93Å; T210-G213 PolarHBondContact OG1-O 2.82Å; T210-G213 VanDerWaalsContact OG1-O 3.06Å; T210-K215 HydrophobicContact CG2-CB 4.48Å
211P94.6Very high96.8Very high100 Ų10052.9 Ų52.965%0.64929%0.288SS*.THydrogen-bonded Turntrans-56.9-23.4171.3-2636.4000114.4
212D95.5Very high96.8Very high164 Ų16452.5 Ų52.588%0.87729%0.291SS*.THydrogen-bonded Turntrans-92.7-2-179.1-54.7-47.2000113T210T210-D212 PolarHBondContact O-N 3.42Å; T210-D212 VanDerWaalsContact O-N 3.15Å; T210-D212 PolarHBondContact OG1-N 3.44Å; T210-D212 VanDerWaalsContact OG1-N 3.12Å
213G96.6Very high96.7Very high32 Ų3255.3 Ų55.333%0.3331%0.305SS..EExtended strand (participates in β ladder)trans125.4-166.6-179.600000113.6T210T210-G213 PolarHBondContact N-O 3.21Å; T210-G213 PolarHBondContact O-N 3.28Å; T210-G213 VanDerWaalsContact O-N 3.11Å; T210-G213 PolarHBondContact OG1-N 2.93Å; T210-G213 PolarHBondContact OG1-O 2.82Å; T210-G213 VanDerWaalsContact OG1-O 3.06Å
214V98.2Very high96.6Very high52 Ų5258.8 Ų58.832%0.31532%0.324SS..EExtended strand (participates in β ladder)trans-87.8116.8178.5178.50000109.6A9 V10 A13 L207 I208A9-V214 HydrophobicContact CB-CG2 3.93Å; V10-V214 HydrophobicContact CG1-CG1 4.17Å; V10-V214 HydrophobicContact CG1-CG2 4.09Å; A13-V214 HydrophobicContact CB-CB 4.35Å; A13-V214 HydrophobicContact CB-CG1 3.99Å; A13-V214 HydrophobicContact CB-CG2 4.07Å; L207-V214 HydrophobicContact CB-CG1 3.91Å; L207-V214 HydrophobicContact CD2-CG1 4.24Å; I208-V214 WeakPolarHBondContact O-CA 3.47Å
215K97.8Very high96.4Very high117 Ų11759.9 Ų59.951%0.50933%0.331SS..EExtended strand (participates in β ladder)trans-88.3131.8170.8-176.7-179.9178.2-176.60109.7I208 T210 I217I208-K215 HydrophobicContact CB-CB 4.44Å; I208-K215 PolarHBondContact N-O 2.95Å; I208-K215 PolarHBondContact O-N 2.86Å; T210-K215 HydrophobicContact CG2-CB 4.48Å; K215-I217 HydrophobicContact CD-CG1 4.49Å; K215-I217 HydrophobicContact CG-CG1 4.4Å
216T98.1Very high96.3Very high67 Ų6763.4 Ų63.441%0.41135%0.349SS..EExtended strand (participates in β ladder)trans-97.7131.1172.8-570000109.7V205 L207 V218V205-T216 HydrophobicContact CG1-CG2 3.96Å; L207-T216 HydrophobicContact CD2-CG2 4.09Å; L207-T216 WeakPolarHBondContact CD2-OG1 3.38Å; T216-V218 HydrophobicContact CG2-CG2 4.09Å
217I97.1Very high96.1Very high44 Ų4468.2 Ų68.223%0.22638%0.376CS..EExtended strand (participates in β ladder)trans-122.2132.1173.2-54.2175.4000107.1M90 V205 A206 I208 K215M90-I217 HydrophobicContact CE-CB 4.5Å; M90-I217 HydrophobicContact CE-CG2 4.31Å; M90-I217 HydrophobicContact SD-CB 4.45Å; M90-I217 HydrophobicContact SD-CG2 3.74Å; V205-I217 CarbonylContact C-O 3.41Å; V205-I217 WeakPolarHBondContact CA-O 3.5Å; A206-I217 HydrophobicContact CB-CB 4.38Å; A206-I217 PolarHBondContact N-O 2.94Å; A206-I217 PolarHBondContact O-N 3.42Å; I208-I217 HydrophobicContact CG1-CD1 3.95Å; K215-I217 HydrophobicContact CD-CG1 4.49Å; K215-I217 HydrophobicContact CG-CG1 4.4Å
218V94.8Very high95.9Very high99 Ų9973.8 Ų73.860%0.641%0.407SS*.EExtended strand (participates in β ladder)trans-121.9142.1179.7-172.60000107.8T216T216-V218 HydrophobicContact CG2-CG2 4.09Å
219K84.6Confident95.7Very high183 Ų18380.5 Ų80.580%0.79644%0.444SS*.  trans-640175.9-170.7174.7179.41790112.8M90 D204M90-K219 HydrophobicContact CG-CB 4.25Å; D204-K219 PolarHBondContact O-N 2.73Å; D204-K219 VanDerWaalsContact O-N 3.14Å

Retrieved 219 of 219 residues in 521.1 ms (Link to these results)

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