C4QMI1_SCHMA Loading...

Serine-threonine kinase receptor-associated protein

AlphaFold DB , UniProt , Accession C4QMI1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 366 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
1M39.5Very low73.5Confident242 Ų242114.6 Ų114.6100%1.19259%0.587SS**  0113.70-69.5179.1-160.600106.7Q3M1-Q3 PolarHBondContact O-N 3.17Å; M1-Q3 VanDerWaalsContact O-N 3.17Å
2I51.1Low75.4Confident170 Ų170105.4 Ų105.487%0.87254%0.54SS*.  trans-71.2109.7166.9-63.3166.1000104.4T4I2-T4 PolarHBondContact O-N 3.28Å
3Q56.9Low77Confident179 Ų179102.8 Ų102.884%0.83654%0.535SS*.PPolyproline II helixtrans-61125.7175.7-148.6170.320.100106.6M1 P5M1-Q3 PolarHBondContact O-N 3.17Å; M1-Q3 VanDerWaalsContact O-N 3.17Å; Q3-P5 VanDerWaalsContact O-N 3.16Å
4T62.8Low78.3Confident123 Ų12397.9 Ų97.976%0.75552%0.522SS*.PPolyproline II helixtrans-54.7124.8176.5-34.20000107.6I2 K6I2-T4 PolarHBondContact O-N 3.28Å; T4-K6 PolarHBondContact O-N 3.33Å
5P69.2Low79.6Confident58 Ų5892.3 Ų92.338%0.37749%0.491SS..PPolyproline II helixtrans-57.6128.5-174.920.8-31.3000109.2Q3 Q7 V319Q3-P5 VanDerWaalsContact O-N 3.16Å; P5-Q7 PolarHBondContact O-N 3.3Å; P5-V319 HydrophobicContact CB-CG1 3.89Å; P5-V319 HydrophobicContact CG-CB 4.2Å; P5-V319 HydrophobicContact CG-CG1 3.75Å; P5-V319 WeakPolarHBondContact O-CG1 3.49Å
6K74.4Confident80.8Confident196 Ų19693.6 Ų93.685%0.85250%0.503SS*.PPolyproline II helixtrans-77.3119.1174.7-175.4-178.7177-1750108.1T4T4-K6 PolarHBondContact O-N 3.33Å
7Q83Confident81.8Confident18 Ų1895.9 Ų95.98%0.08450%0.503CS..PPolyproline II helixtrans-74.2139.1177.2-168.4179.75.600111.8P5 W315 Q316 V319P5-Q7 PolarHBondContact O-N 3.3Å; Q7-W315 VanDerWaalsContact NE2-CA 3.28Å; Q7-Q316 PolarHBondContact NE2-O 2.96Å; Q7-V319 HydrophobicContact CB-CG1 3.89Å; Q7-V319 HydrophobicContact CB-CG2 3.95Å; Q7-V319 HydrophobicContact CG-CG1 4.35Å; Q7-V319 HydrophobicContact CG-CG2 4.38Å
8S87Confident82.8Confident86 Ų8691.1 Ų91.160%0.60148%0.479SS*.  trans-107.4130.2162.1-62.80000109W326S8-W326 PolarHBondContact O-NE1 3.23Å; S8-W326 VanDerWaalsContact O-NE1 3.1Å
9P93.9Very high83.6Confident35 Ų3586.3 Ų86.323%0.22745%0.453CS..PPolyproline II helixtrans-69.9151.3176.627.5-32.6000111.2R313 L314 W315P9-R313 HydrophobicContact CB-CB 3.96Å; P9-R313 HydrophobicContact CB-CG 4.18Å; P9-R313 HydrophobicContact CG-CG 4.47Å; P9-L314 VanDerWaalsContact CA-O 3.28Å; P9-L314 WeakPolarHBondContact CA-O 3.35Å; P9-L314 WeakPolarHBondContact CB-O 3.47Å; P9-W315 HydrophobicContact CB-CD2 3.83Å; P9-W315 HydrophobicContact CB-CE3 3.75Å; P9-W315 HydrophobicContact CB-CH2 3.68Å; P9-W315 HydrophobicContact CB-CZ2 3.75Å; P9-W315 HydrophobicContact CB-CZ3 3.67Å; P9-W315 HydrophobicContact CG-CE3 4.32Å; P9-W315 HydrophobicContact CG-CH2 3.56Å; P9-W315 HydrophobicContact CG-CZ2 4.01Å; P9-W315 HydrophobicContact CG-CZ3 3.73Å
10V94.9Very high84.4Confident26 Ų2682.6 Ų82.616%0.15843%0.434CS..EExtended strand (participates in β ladder)trans-78.9127.9163.6168.80000107.8R313 L314 L325 W326V10-R313 CarbonylContact O-C 3.53Å; V10-R313 VanDerWaalsContact O-CA 3.26Å; V10-R313 WeakPolarHBondContact O-CA 3.48Å; V10-L314 HydrophobicContact CB-CB 4.21Å; V10-L314 PolarHBondContact N-O 2.88Å; V10-L314 PolarHBondContact O-N 3.21Å; V10-L325 HydrophobicContact CG1-CD1 3.93Å; V10-L325 HydrophobicContact CG2-CB 4.14Å; V10-L325 HydrophobicContact CG2-CD1 4.17Å; V10-W326 HydrophobicContact CB-CH2 4.03Å; V10-W326 HydrophobicContact CB-CZ2 3.98Å; V10-W326 HydrophobicContact CG2-CD2 4.29Å; V10-W326 HydrophobicContact CG2-CE3 4.42Å; V10-W326 HydrophobicContact CG2-CH2 3.61Å; V10-W326 HydrophobicContact CG2-CZ2 3.41Å; V10-W326 VanDerWaalsContact CG2-CZ2 3.41Å; V10-W326 HydrophobicContact CG2-CZ3 4.11Å
11Y95.3Very high85.1Confident128 Ų12878.8 Ų78.850%0.50241%0.414SS..EExtended strand (participates in β ladder)trans-89126.8177.1169.8-109.7000110.6P13 T311Y11-P13 HydrophobicContact CD1-CB 4.42Å; Y11-P13 HydrophobicContact CE1-CB 3.62Å; Y11-P13 HydrophobicContact CE1-CG 4.19Å; Y11-P13 WeakPolarHBondContact O-CD 3.45Å; Y11-T311 HydrophobicContact CD2-CG2 4.34Å; Y11-T311 HydrophobicContact CE2-CG2 3.62Å
12C97.3Very high87.9Confident4 Ų467.3 Ų67.33%0.02736%0.358CS..EExtended strand (participates in β ladder)trans-111.493.5-177.6-54.40000110.2V312C12-V312 HydrophobicContact CB-CB 3.91Å; C12-V312 HydrophobicContact CB-CG1 3.97Å; C12-V312 PolarHBondContact N-O 3.18Å
13P95.4Very high90.1Very high72 Ų7260.4 Ų60.447%0.46833%0.325SS..  trans-70.9152.9-17527.8-34.5000112.7Y11 R46Y11-P13 HydrophobicContact CD1-CB 4.42Å; Y11-P13 HydrophobicContact CE1-CB 3.62Å; Y11-P13 HydrophobicContact CE1-CG 4.19Å; Y11-P13 WeakPolarHBondContact O-CD 3.45Å; P13-R46 PolarHBondContact O-NH1 3.11Å; P13-R46 PolarHBondContact O-NH2 2.92Å
14G95.7Very high92Very high34 Ų3453 Ų5335%0.35129%0.289SS..  trans151.6-28.716800000114.3
15H98.4Very high93.4Very high14 Ų1447.3 Ų47.37%0.06525%0.254CS..  trans-89.4152173.8-73.1-55.3000112.3V19 T36 S38 D40 K42 G310H15-V19 HydrophobicContact CB-CG2 3.9Å; H15-T36 PolarHBondContact NE2-OG1 3Å; H15-T36 VanDerWaalsContact NE2-OG1 3.11Å; H15-S38 WeakPolarHBondContact CE1-CB 3.33Å; H15-S38 WeakPolarHBondContact ND1-CB 3.21Å; H15-D40 WeakPolarHBondContact CA-OD2 3.27Å; H15-D40 IonicContact CE1-OD1 3.8Å; H15-D40 IonicContact CG-OD2 3.46Å; H15-D40 IonicContact ND1-OD1 2.66Å; H15-D40 PolarHBondContact ND1-OD1 3.3Å; H15-D40 IonicContact ND1-OD2 3.9Å; H15-D40 PolarHBondContact ND1-OD2 3.42Å; H15-K42 PolarHBondContact CE1-O 3.02Å; H15-G310 WeakPolarHBondContact CB-O 3.38Å
16T98.1Very high94.1Very high112 Ų11246 Ų4669%0.68725%0.251SS*.SBendtrans-124.2-2.6-178.955.40000113.4D40T16-D40 PolarHBondContact N-OD2 2.86Å; T16-D40 WeakPolarHBondContact OG1-CB 3.45Å
17R98.6Very high94.4Very high133 Ų13342.1 Ų42.150%0.50224%0.236SC..SBendtrans-141.9168.7179.3-66.7-160.472.3-157.68.7108.7V19 S38 K39 D40 G310R17-V19 PolarHBondContact O-N 3.38Å; R17-S38 PolarHBondContact O-OG 3.11Å; R17-K39 HydrophobicContact CB-CB 4.09Å; R17-K39 WeakPolarHBondContact CD-O 3.42Å; R17-K39 PolarHBondContact NH1-O 3.24Å; R17-D40 HydrophobicContact CB-CB 3.82Å; R17-D40 HydrophobicContact CG-CB 3.96Å; R17-G310 VanDerWaalsContact O-CA 3.3Å; R17-G310 WeakPolarHBondContact O-CA 3.4Å
18P98.8Very high94.4Very high9 Ų942.1 Ų42.16%0.05824%0.239CC..  trans-45.1128.7-175.1-34.937.5000114V20 S38 K39 S307 E308P18-V20 HydrophobicContact CB-CG1 4.31Å; P18-S38 VanDerWaalsContact O-CA 3.26Å; P18-S38 WeakPolarHBondContact O-CA 3.28Å; P18-S38 WeakPolarHBondContact O-CB 3.15Å; P18-S38 PolarHBondContact O-OG 3.38Å; P18-K39 HydrophobicContact CB-CB 4.5Å; P18-K39 HydrophobicContact CB-CD 3.76Å; P18-K39 HydrophobicContact CB-CG 4.1Å; P18-K39 HydrophobicContact CG-CD 3.88Å; P18-K39 PolarHBondContact O-N 3.24Å; P18-S307 WeakPolarHBondContact CA-O 3.48Å; P18-E308 VanDerWaalsContact CB-OE2 3.28Å; P18-E308 WeakPolarHBondContact CB-OE2 3.23Å; P18-E308 HydrophobicContact CG-CB 4.47Å; P18-E308 HydrophobicContact CG-CG 4.04Å; P18-E308 WeakPolarHBondContact CG-OE1 3.45Å; P18-E308 WeakPolarHBondContact CG-OE2 3.36Å
19V98.9Very high94.1Very high0 Ų046.4 Ų46.40%026%0.255CS..EExtended strand (participates in β ladder)trans-85.3122.2171.4-175.60000107.1H15 R17 I22 A37 H292 S307 V312H15-V19 HydrophobicContact CB-CG2 3.9Å; R17-V19 PolarHBondContact O-N 3.38Å; V19-I22 HydrophobicContact CG1-CG1 4.42Å; V19-A37 CarbonylContact C-O 3.5Å; V19-A37 WeakPolarHBondContact CA-O 3.4Å; V19-A37 WeakPolarHBondContact CG1-O 3.25Å; V19-H292 WeakPolarHBondContact O-CB 3.29Å; V19-S307 PolarHBondContact N-O 2.73Å; V19-V312 HydrophobicContact CB-CG2 4.41Å; V19-V312 HydrophobicContact CG1-CG2 3.96Å; V19-V312 HydrophobicContact CG2-CG2 3.83Å
20V98.7Very high93.7Very high12 Ų1248.6 Ų48.67%0.07327%0.271CS..EExtended strand (participates in β ladder)trans-117.1-15.4-167-64.40000114P18 A37 K39 V64 W65P18-V20 HydrophobicContact CB-CG1 4.31Å; V20-A37 PolarHBondContact N-O 3Å; V20-K39 HydrophobicContact CG1-CD 4.34Å; V20-K39 HydrophobicContact CG1-CG 3.88Å; V20-V64 WeakPolarHBondContact CG2-O 3.05Å; V20-W65 HydrophobicContact CG1-CZ3 4.32Å; V20-W65 HydrophobicContact CG2-CE3 4.24Å
21D98.7Very high93.4Very high3 Ų349 Ų492%0.01628%0.28CS..EExtended strand (participates in β ladder)trans-147.9148.5176.1-152.612.7000111.3T36 A37 S66 C67 R152D21-T36 WeakPolarHBondContact O-CA 3.23Å; D21-A37 HydrophobicContact CB-CB 4.06Å; D21-A37 PolarHBondContact N-O 3.47Å; D21-A37 PolarHBondContact O-N 3.34Å; D21-S66 WeakPolarHBondContact OD2-CA 3.5Å; D21-S66 PolarHBondContact OD2-OG 3.15Å; D21-C67 PolarHBondContact OD2-N 2.84Å; D21-C67 VanDerWaalsContact OD2-N 3.12Å; D21-R152 VanDerWaalsContact CG-NH1 3.25Å; D21-R152 IonicContact OD1-CZ 3.7Å; D21-R152 IonicContact OD1-NH1 3.47Å; D21-R152 PolarHBondContact OD1-NH1 3.45Å; D21-R152 IonicContact OD1-NH2 3Å; D21-R152 PolarHBondContact OD1-NH2 3.33Å; D21-R152 IonicContact OD2-NH1 3.99Å; D21-R152 PolarHBondContact OD2-NH1 2.97Å; D21-R152 VanDerWaalsContact OD2-NH1 3.12Å
22I98.5Very high93.3Very high1 Ų145.1 Ų45.11%0.00527%0.266CS..EExtended strand (participates in β ladder)trans-141.1138.6176-63.7176.1000107.5V19 F34 I35 T36 C293 R295 A304 S305V19-I22 HydrophobicContact CG1-CG1 4.42Å; I22-F34 HydrophobicContact CG2-CD2 4.05Å; I22-I35 WeakPolarHBondContact CA-O 3.49Å; I22-T36 HydrophobicContact CD1-CG2 4.41Å; I22-T36 HydrophobicContact CG1-CG2 3.86Å; I22-C293 HydrophobicContact CG1-CB 4.33Å; I22-R295 HydrophobicContact CB-CG 4.18Å; I22-R295 HydrophobicContact CG2-CB 4.16Å; I22-R295 HydrophobicContact CG2-CG 4.15Å; I22-R295 WeakPolarHBondContact O-CG 3.45Å; I22-A304 HydrophobicContact CD1-CB 4.03Å; I22-A304 HydrophobicContact CG2-CB 4.07Å; I22-S305 VanDerWaalsContact CD1-C 3.47Å
23C97.5Very high93.3Very high26 Ų2645.5 Ų45.518%0.17627%0.268CS..EExtended strand (participates in β ladder)trans-142.3129173.1178.40000110.2F34 I35 C67C23-F34 CarbonylContact O-C 3.54Å; C23-F34 WeakPolarHBondContact O-CA 3.28Å; C23-F34 WeakPolarHBondContact O-CB 3.1Å; C23-I35 HydrophobicContact CB-CG2 3.87Å; C23-I35 PolarHBondContact N-O 2.85Å; C23-I35 PolarHBondContact O-N 3.5Å; C23-C67 WeakPolarHBondContact CB-O 3.26Å
24Y96.1Very high93.4Very high24 Ų2442 Ų429%0.09425%0.246CC..EExtended strand (participates in β ladder)trans-86147.9169-84-93.9000110.6H32 L33 F34 G48 R295 F296 A304 L314Y24-H32 HydrophobicContact CD1-CB 4.45Å; Y24-L33 CarbonylContact C-O 3.58Å; Y24-L33 WeakPolarHBondContact CA-O 3.38Å; Y24-L33 WeakPolarHBondContact CD1-O 3.3Å; Y24-F34 HydrophobicContact CD1-CB 3.74Å; Y24-F34 HydrophobicContact CD2-CB 4.02Å; Y24-F34 HydrophobicContact CE1-CB 3.87Å; Y24-F34 AromaticContact CE1-CD1 3.89Å; Y24-F34 HydrophobicContact CE1-CD1 3.89Å; Y24-F34 HydrophobicContact CE1-CG 4.19Å; Y24-F34 HydrophobicContact CE2-CB 4.13Å; Y24-F34 HydrophobicContact CE2-CG 4.41Å; Y24-F34 HydrophobicContact CG-CB 3.82Å; Y24-F34 AromaticContact CZ-CD1 3.95Å; Y24-G48 PolarHBondContact OH-O 3.37Å; Y24-R295 HydrophobicContact CD2-CB 4.01Å; Y24-R295 HydrophobicContact CE2-CB 4.29Å; Y24-R295 WeakPolarHBondContact CE2-O 3.5Å; Y24-F296 WeakPolarHBondContact CD2-O 3.49Å; Y24-A304 HydrophobicContact CE2-CB 3.86Å; Y24-L314 WeakPolarHBondContact OH-CD2 3.32Å
25S93Very high93.6Very high2 Ų240.4 Ų40.41%0.01423%0.229CC..  trans-72155.8165.364.40000111L33 P298S25-L33 PolarHBondContact N-O 2.53Å; S25-L33 PolarHBondContact OG-N 3.33Å; S25-L33 PolarHBondContact OG-O 3.46Å; S25-P298 WeakPolarHBondContact O-CG 3.42Å
26G83.9Confident93.6Very high31 Ų3139.8 Ų39.832%0.3223%0.226SC..SBendtrans-75.3-71.1175.600000112.2H32 K71G26-H32 PolarHBondContact O-CE1 3.05Å; G26-H32 VanDerWaalsContact O-CE1 3.31Å; G26-H32 PolarHBondContact O-ND1 3.49Å; G26-H32 VanDerWaalsContact O-ND1 3.16Å; G26-K71 PolarHBondContact N-O 3.46Å
27E81.2Confident93.6Very high115 Ų11534.4 Ų34.454%0.53719%0.193SC..SBendtrans-133.398.9-174-68.417216400108.8K71 H72E27-K71 PolarHBondContact N-O 3.1Å; E27-K71 WeakPolarHBondContact OE2-CE 3.29Å; E27-K71 IonicContact OE2-NZ 2.65Å; E27-K71 PolarHBondContact OE2-NZ 3.35Å; E27-K71 VanDerWaalsContact OE2-NZ 3.15Å; E27-H72 WeakPolarHBondContact O-CA 3.31Å; E27-H72 PolarHBondContact O-ND1 2.8Å
28A82.6Confident93.6Very high17 Ų1728.1 Ų28.114%0.1417%0.169CC..  trans-111.5143175.300000110.2C30 G31 L33 A73A28-C30 PolarHBondContact O-N 2.82Å; A28-G31 WeakPolarHBondContact CB-O 3.26Å; A28-G31 PolarHBondContact O-N 3.39Å; A28-G31 VanDerWaalsContact O-N 3.08Å; A28-L33 HydrophobicContact CB-CG 4.47Å; A28-A73 HydrophobicContact CB-CB 3.94Å
29D80.9Confident93.6Very high176 Ų17629.6 Ų29.694%0.94118%0.175SC*.THydrogen-bonded Turntrans-62.8-27.3-173-65.1-22.2000113.1G31D29-G31 VanDerWaalsContact C-N 3.33Å
30C85.7Confident93.6Very high82 Ų8231.2 Ų31.255%0.55418%0.183SC*.THydrogen-bonded Turntrans-92.614.2179.457.70000113.9A28 Q47A28-C30 PolarHBondContact O-N 2.82Å; C30-Q47 PolarHBondContact O-NE2 2.57Å
31G89.2Confident93.6Very high34 Ų3431.2 Ų31.235%0.35119%0.186SC..SBendtrans90172.2-168.900000111.6A28 D29 L33A28-G31 WeakPolarHBondContact CB-O 3.26Å; A28-G31 PolarHBondContact O-N 3.39Å; A28-G31 VanDerWaalsContact O-N 3.08Å; D29-G31 VanDerWaalsContact C-N 3.33Å; G31-L33 PolarHBondContact O-N 2.66Å
32H93.2Very high93.6Very high47 Ų4734.3 Ų34.322%0.21820%0.199CC..  trans-59140-178-59.8-58.6000110.9Y24 G26 G48 P298 D299Y24-H32 HydrophobicContact CD1-CB 4.45Å; G26-H32 PolarHBondContact O-CE1 3.05Å; G26-H32 VanDerWaalsContact O-CE1 3.31Å; G26-H32 PolarHBondContact O-ND1 3.49Å; G26-H32 VanDerWaalsContact O-ND1 3.16Å; H32-G48 WeakPolarHBondContact O-CA 3.41Å; H32-G48 PolarHBondContact O-N 3.24Å; H32-P298 WeakPolarHBondContact ND1-CG 3.48Å; H32-D299 IonicContact CD2-OD2 2.8Å; H32-D299 PolarHBondContact CD2-OD2 2.94Å; H32-D299 IonicContact NE2-OD2 2.69Å
33L96.6Very high93.6Very high11 Ų1134.3 Ų34.36%0.05820%0.199CC..EExtended strand (participates in β ladder)trans-116.5159.5171-60.2-175.2000109Y24 S25 A28 G31 L45 R46 I54 L69 A73Y24-L33 CarbonylContact C-O 3.58Å; Y24-L33 WeakPolarHBondContact CA-O 3.38Å; Y24-L33 WeakPolarHBondContact CD1-O 3.3Å; S25-L33 PolarHBondContact N-O 2.53Å; S25-L33 PolarHBondContact OG-N 3.33Å; S25-L33 PolarHBondContact OG-O 3.46Å; A28-L33 HydrophobicContact CB-CG 4.47Å; G31-L33 PolarHBondContact O-N 2.66Å; L33-L45 HydrophobicContact CB-CD1 4.14Å; L33-L45 HydrophobicContact CD1-CD1 4.3Å; L33-L45 HydrophobicContact CD1-CD2 4.38Å; L33-R46 WeakPolarHBondContact CA-O 3.17Å; L33-I54 HydrophobicContact CD1-CD1 4.47Å; L33-I54 HydrophobicContact CD2-CD1 3.49Å; L33-I54 VanDerWaalsContact CD2-CD1 3.49Å; L33-L69 HydrophobicContact CB-CD1 4.31Å; L33-A73 HydrophobicContact CB-CB 4.43Å; L33-A73 HydrophobicContact CD1-CB 3.88Å; L33-A73 HydrophobicContact CG-CB 4.48Å
34F97.8Very high93.6Very high0 Ų033.1 Ų33.10%019%0.191CC..EExtended strand (participates in β ladder)trans-137.8148.4165.372.4-83.8000112.4I22 C23 Y24 T36 R46 Q47 A304 V312 L314I22-F34 HydrophobicContact CG2-CD2 4.05Å; C23-F34 CarbonylContact O-C 3.54Å; C23-F34 WeakPolarHBondContact O-CA 3.28Å; C23-F34 WeakPolarHBondContact O-CB 3.1Å; Y24-F34 HydrophobicContact CD1-CB 3.74Å; Y24-F34 HydrophobicContact CD2-CB 4.02Å; Y24-F34 HydrophobicContact CE1-CB 3.87Å; Y24-F34 AromaticContact CE1-CD1 3.89Å; Y24-F34 HydrophobicContact CE1-CD1 3.89Å; Y24-F34 HydrophobicContact CE1-CG 4.19Å; Y24-F34 HydrophobicContact CE2-CB 4.13Å; Y24-F34 HydrophobicContact CE2-CG 4.41Å; Y24-F34 HydrophobicContact CG-CB 3.82Å; Y24-F34 AromaticContact CZ-CD1 3.95Å; F34-T36 HydrophobicContact CD2-CG2 3.53Å; F34-T36 HydrophobicContact CE2-CG2 3.44Å; F34-T36 VanDerWaalsContact CE2-CG2 3.44Å; F34-R46 HydrophobicContact CD1-CB 3.95Å; F34-R46 HydrophobicContact CD2-CB 4.38Å; F34-R46 HydrophobicContact CE1-CB 3.64Å; F34-R46 HydrophobicContact CE2-CB 4.08Å; F34-R46 HydrophobicContact CE2-CG 4.31Å; F34-R46 HydrophobicContact CG-CB 4.34Å; F34-R46 HydrophobicContact CZ-CB 3.71Å; F34-R46 HydrophobicContact CZ-CG 4.18Å; F34-R46 PolarHBondContact N-O 2.82Å; F34-R46 PolarHBondContact O-N 3.1Å; F34-Q47 WeakPolarHBondContact CE1-O 3.48Å; F34-A304 HydrophobicContact CE2-CB 4.3Å; F34-V312 HydrophobicContact CE2-CG1 3.9Å; F34-V312 HydrophobicContact CZ-CG1 4.22Å; F34-L314 HydrophobicContact CE1-CD1 4.31Å; F34-L314 HydrophobicContact CE1-CD2 3.94Å; F34-L314 HydrophobicContact CZ-CD2 3.9Å; F34-L314 HydrophobicContact CZ-CG 4.41Å
35I98.7Very high93.8Very high0 Ų032.2 Ų32.20%019%0.188CC..EExtended strand (participates in β ladder)trans-107.7145.9173.9-169.3168.8000109.5I22 C23 A43 I44 F57 C67 L69 A76I22-I35 WeakPolarHBondContact CA-O 3.49Å; C23-I35 HydrophobicContact CB-CG2 3.87Å; C23-I35 PolarHBondContact N-O 2.85Å; C23-I35 PolarHBondContact O-N 3.5Å; I35-A43 HydrophobicContact CD1-CB 4.13Å; I35-A43 HydrophobicContact CG1-CB 4.29Å; I35-I44 CarbonylContact C-O 3.58Å; I35-I44 WeakPolarHBondContact CA-O 3.47Å; I35-F57 HydrophobicContact CD1-CD2 3.83Å; I35-F57 HydrophobicContact CD1-CE2 3.53Å; I35-F57 HydrophobicContact CG1-CE2 4.31Å; I35-C67 HydrophobicContact CD1-CB 3.95Å; I35-C67 HydrophobicContact CG1-CB 3.96Å; I35-C67 HydrophobicContact CG2-CB 3.97Å; I35-L69 HydrophobicContact CB-CD1 4.21Å; I35-L69 HydrophobicContact CB-CD2 4.42Å; I35-L69 HydrophobicContact CB-CG 4.09Å; I35-L69 HydrophobicContact CG2-CD1 4.18Å; I35-L69 HydrophobicContact CG2-CD2 4.49Å; I35-L69 HydrophobicContact CG2-CG 3.79Å; I35-A76 HydrophobicContact CD1-CB 3.68Å
36T98.9Very high94Very high0 Ų032.2 Ų32.20%019%0.188CC..EExtended strand (participates in β ladder)trans-127.4143.3177.555.40000110H15 D21 I22 F34 A43 I44 V312H15-T36 PolarHBondContact NE2-OG1 3Å; H15-T36 VanDerWaalsContact NE2-OG1 3.11Å; D21-T36 WeakPolarHBondContact O-CA 3.23Å; I22-T36 HydrophobicContact CD1-CG2 4.41Å; I22-T36 HydrophobicContact CG1-CG2 3.86Å; F34-T36 HydrophobicContact CD2-CG2 3.53Å; F34-T36 HydrophobicContact CE2-CG2 3.44Å; F34-T36 VanDerWaalsContact CE2-CG2 3.44Å; T36-A43 CarbonylContact O-C 3.39Å; T36-A43 WeakPolarHBondContact O-CA 3.4Å; T36-I44 PolarHBondContact N-O 3.37Å; T36-I44 PolarHBondContact O-N 3Å; T36-I44 PolarHBondContact OG1-O 3.4Å; T36-V312 HydrophobicContact CG2-CG1 4.26Å; T36-V312 HydrophobicContact CG2-CG2 3.92Å
37A98.8Very high94.6Very high0 Ų032.9 Ų32.90%018%0.183CC..EExtended strand (participates in β ladder)trans-121.1143.4176.700000111.3V19 V20 D21 V64 C67V19-A37 CarbonylContact C-O 3.5Å; V19-A37 WeakPolarHBondContact CA-O 3.4Å; V19-A37 WeakPolarHBondContact CG1-O 3.25Å; V20-A37 PolarHBondContact N-O 3Å; D21-A37 HydrophobicContact CB-CB 4.06Å; D21-A37 PolarHBondContact N-O 3.47Å; D21-A37 PolarHBondContact O-N 3.34Å; A37-V64 HydrophobicContact CB-CB 4.11Å; A37-V64 HydrophobicContact CB-CG1 3.7Å; A37-C67 HydrophobicContact CB-CB 3.84Å; A37-C67 VanDerWaalsContact CB-SG 3.54Å; A37-C67 PolarHBondContact N-SG 2.84Å; A37-C67 VanDerWaalsContact N-SG 3.44Å
38S98.8Very high95.3Very high0 Ų027.5 Ų27.50%016%0.158CC..EExtended strand (participates in β ladder)trans-138.7156.3-177.2172.20000113.9H15 R17 P18 D40 G41 K42 V64H15-S38 WeakPolarHBondContact CE1-CB 3.33Å; H15-S38 WeakPolarHBondContact ND1-CB 3.21Å; R17-S38 PolarHBondContact O-OG 3.11Å; P18-S38 VanDerWaalsContact O-CA 3.26Å; P18-S38 WeakPolarHBondContact O-CA 3.28Å; P18-S38 WeakPolarHBondContact O-CB 3.15Å; P18-S38 PolarHBondContact O-OG 3.38Å; S38-D40 VanDerWaalsContact CB-OD1 3.25Å; S38-D40 WeakPolarHBondContact CB-OD1 3.44Å; S38-D40 PolarHBondContact O-N 3.13Å; S38-D40 VanDerWaalsContact O-N 3.1Å; S38-D40 VanDerWaalsContact OG-CG 3.26Å; S38-D40 PolarHBondContact OG-N 3.23Å; S38-D40 VanDerWaalsContact OG-N 3.12Å; S38-D40 PolarHBondContact OG-OD1 3.32Å; S38-G41 PolarHBondContact O-N 2.95Å; S38-G41 VanDerWaalsContact O-N 3.13Å; S38-K42 PolarHBondContact N-O 2.77Å; S38-K42 VanDerWaalsContact N-O 3.13Å; S38-V64 CarbonylContact C-O 3.52Å; S38-V64 PolarHBondContact O-N 2.89Å
39K98.7Very high95.8Very high41 Ų4129.1 Ų29.118%0.17816%0.164CC..THydrogen-bonded Turntrans-64.3-3.8169.2-60.5-176.1-166159.60113.8R17 P18 V20 A63 W65 E308R17-K39 HydrophobicContact CB-CB 4.09Å; R17-K39 WeakPolarHBondContact CD-O 3.42Å; R17-K39 PolarHBondContact NH1-O 3.24Å; P18-K39 HydrophobicContact CB-CB 4.5Å; P18-K39 HydrophobicContact CB-CD 3.76Å; P18-K39 HydrophobicContact CB-CG 4.1Å; P18-K39 HydrophobicContact CG-CD 3.88Å; P18-K39 PolarHBondContact O-N 3.24Å; V20-K39 HydrophobicContact CG1-CD 4.34Å; V20-K39 HydrophobicContact CG1-CG 3.88Å; K39-A63 HydrophobicContact CB-CB 4.11Å; K39-A63 HydrophobicContact CG-CB 4.28Å; K39-W65 HydrophobicContact CD-CH2 4.39Å; K39-W65 HydrophobicContact CG-CH2 4.49Å; K39-E308 IonicContact NZ-OE1 3.42Å; K39-E308 IonicContact NZ-OE2 3.87Å; K39-E308 PolarHBondContact NZ-OE2 3.48Å
40D98.4Very high96.4Very high33 Ų3321.6 Ų21.618%0.17613%0.125CC..THydrogen-bonded Turntrans-81-1.8170.86612.6000113.5H15 T16 R17 S38 K42H15-D40 WeakPolarHBondContact CA-OD2 3.27Å; H15-D40 IonicContact CE1-OD1 3.8Å; H15-D40 IonicContact CG-OD2 3.46Å; H15-D40 IonicContact ND1-OD1 2.66Å; H15-D40 PolarHBondContact ND1-OD1 3.3Å; H15-D40 IonicContact ND1-OD2 3.9Å; H15-D40 PolarHBondContact ND1-OD2 3.42Å; T16-D40 PolarHBondContact N-OD2 2.86Å; T16-D40 WeakPolarHBondContact OG1-CB 3.45Å; R17-D40 HydrophobicContact CB-CB 3.82Å; R17-D40 HydrophobicContact CG-CB 3.96Å; S38-D40 VanDerWaalsContact CB-OD1 3.25Å; S38-D40 WeakPolarHBondContact CB-OD1 3.44Å; S38-D40 PolarHBondContact O-N 3.13Å; S38-D40 VanDerWaalsContact O-N 3.1Å; S38-D40 VanDerWaalsContact OG-CG 3.26Å; S38-D40 PolarHBondContact OG-N 3.23Å; S38-D40 VanDerWaalsContact OG-N 3.12Å; S38-D40 PolarHBondContact OG-OD1 3.32Å; D40-K42 VanDerWaalsContact OD1-CB 3.29Å; D40-K42 WeakPolarHBondContact OD1-CB 3.33Å; D40-K42 PolarHBondContact OD1-N 2.79Å
41G98.4Very high96.9Very high12 Ų1217.9 Ų17.912%0.12410%0.1CC..SBendtrans86.512.2177.600000114.3S38 G62S38-G41 PolarHBondContact O-N 2.95Å; S38-G41 VanDerWaalsContact O-N 3.13Å; G41-G62 WeakPolarHBondContact CA-O 3.33Å
42K98.4Very high97.2Very high69 Ų6920.6 Ų20.630%0.311%0.107SC..  trans-112.6148.6179.5-58.5173-177.3176.60111.5H15 S38 D40 I44 T56H15-K42 PolarHBondContact CE1-O 3.02Å; S38-K42 PolarHBondContact N-O 2.77Å; S38-K42 VanDerWaalsContact N-O 3.13Å; D40-K42 VanDerWaalsContact OD1-CB 3.29Å; D40-K42 WeakPolarHBondContact OD1-CB 3.33Å; D40-K42 PolarHBondContact OD1-N 2.79Å; K42-I44 HydrophobicContact CB-CG1 4.44Å; K42-T56 HydrophobicContact CB-CG2 3.98Å; K42-T56 HydrophobicContact CD-CG2 4.11Å; K42-T56 HydrophobicContact CG-CG2 4.1Å
43A98.7Very high97.4Very high1 Ų125.8 Ų25.81%0.00812%0.124CC..EExtended strand (participates in β ladder)trans-113.2136.2154.500000109.5I35 T36 T56 F57 T78I35-A43 HydrophobicContact CD1-CB 4.13Å; I35-A43 HydrophobicContact CG1-CB 4.29Å; T36-A43 CarbonylContact O-C 3.39Å; T36-A43 WeakPolarHBondContact O-CA 3.4Å; A43-T56 WeakPolarHBondContact O-CA 3.45Å; A43-F57 HydrophobicContact CB-CB 4.46Å; A43-F57 HydrophobicContact CB-CD2 4.1Å; A43-F57 PolarHBondContact O-N 2.75Å; A43-T78 HydrophobicContact CB-CG2 3.59Å
44I98.7Very high97.5Very high1 Ų128.8 Ų28.81%0.00514%0.14CC..EExtended strand (participates in β ladder)trans-122.8126.2-175-59.6180000109.4I35 T36 K42 R46 W53 G55 T56I35-I44 CarbonylContact C-O 3.58Å; I35-I44 WeakPolarHBondContact CA-O 3.47Å; T36-I44 PolarHBondContact N-O 3.37Å; T36-I44 PolarHBondContact O-N 3Å; T36-I44 PolarHBondContact OG1-O 3.4Å; K42-I44 HydrophobicContact CB-CG1 4.44Å; I44-R46 HydrophobicContact CG2-CG 4.02Å; I44-W53 VanDerWaalsContact CG2-CD1 3.5Å; I44-G55 WeakPolarHBondContact CA-O 3.44Å; I44-G55 WeakPolarHBondContact CG2-O 3.36Å; I44-T56 HydrophobicContact CG1-CG2 4.12Å
45L98.6Very high97.5Very high5 Ų529.7 Ų29.73%0.02615%0.149CC..EExtended strand (participates in β ladder)trans-88137.4172.2-174.564.1000110.1L33 I54 G55 F57 L69 A90L33-L45 HydrophobicContact CB-CD1 4.14Å; L33-L45 HydrophobicContact CD1-CD1 4.3Å; L33-L45 HydrophobicContact CD1-CD2 4.38Å; L45-I54 HydrophobicContact CB-CB 4.48Å; L45-I54 HydrophobicContact CD2-CG2 4.1Å; L45-I54 HydrophobicContact CG-CB 4.3Å; L45-I54 HydrophobicContact CG-CD1 4.41Å; L45-I54 HydrophobicContact CG-CG2 4.43Å; L45-I54 WeakPolarHBondContact O-CB 3.11Å; L45-I54 PolarHBondContact O-N 2.75Å; L45-G55 PolarHBondContact N-O 3.35Å; L45-G55 PolarHBondContact O-N 3.47Å; L45-F57 HydrophobicContact CB-CE2 3.99Å; L45-F57 HydrophobicContact CB-CZ 4.27Å; L45-F57 HydrophobicContact CD2-CZ 4.4Å; L45-L69 HydrophobicContact CD1-CD1 3.95Å; L45-L69 HydrophobicContact CD1-CD2 4.03Å; L45-A90 HydrophobicContact CD2-CB 4.39Å
46R98Very high97.4Very high2 Ų231.3 Ų31.31%0.00816%0.159CC..EExtended strand (participates in β ladder)trans-141155.6-174.7-63.8-178.3179.8-78.4-6.7112.8P13 L33 F34 I44 G51 D52P13-R46 PolarHBondContact O-NH1 3.11Å; P13-R46 PolarHBondContact O-NH2 2.92Å; L33-R46 WeakPolarHBondContact CA-O 3.17Å; F34-R46 HydrophobicContact CD1-CB 3.95Å; F34-R46 HydrophobicContact CD2-CB 4.38Å; F34-R46 HydrophobicContact CE1-CB 3.64Å; F34-R46 HydrophobicContact CE2-CB 4.08Å; F34-R46 HydrophobicContact CE2-CG 4.31Å; F34-R46 HydrophobicContact CG-CB 4.34Å; F34-R46 HydrophobicContact CZ-CB 3.71Å; F34-R46 HydrophobicContact CZ-CG 4.18Å; F34-R46 PolarHBondContact N-O 2.82Å; F34-R46 PolarHBondContact O-N 3.1Å; I44-R46 HydrophobicContact CG2-CG 4.02Å; R46-G51 PolarHBondContact NH1-O 2.78Å; R46-D52 CarbonylContact C-O 3.56Å; R46-D52 WeakPolarHBondContact CA-O 3.22Å; R46-D52 WeakPolarHBondContact CB-O 3.42Å
47Q96.2Very high97.4Very high45 Ų4531.6 Ų31.621%0.2116%0.16CC..EExtended strand (participates in β ladder)trans-67.2134.2169.5-172.166.420.700110.5C30 F34 D49 T50 G51 D52 I54C30-Q47 PolarHBondContact O-NE2 2.57Å; F34-Q47 WeakPolarHBondContact CE1-O 3.48Å; Q47-D49 WeakPolarHBondContact CG-OD1 3.44Å; Q47-D49 PolarHBondContact NE2-OD1 3.01Å; Q47-T50 WeakPolarHBondContact CG-OG1 3.44Å; Q47-G51 WeakPolarHBondContact O-CA 3.27Å; Q47-G51 PolarHBondContact O-N 2.92Å; Q47-D52 HydrophobicContact CB-CB 4.1Å; Q47-D52 PolarHBondContact N-O 3.05Å; Q47-I54 HydrophobicContact CB-CD1 4.36Å
48G95.3Very high97.3Very high1 Ų137.7 Ų37.71%0.0119%0.192CC..THydrogen-bonded Turntrans-60.8-44.8-170.500000116.5Y24 H32Y24-G48 PolarHBondContact OH-O 3.37Å; H32-G48 WeakPolarHBondContact O-CA 3.41Å; H32-G48 PolarHBondContact O-N 3.24Å
49D93.4Very high97.2Very high51 Ų5139.4 Ų39.427%0.27321%0.209SC..THydrogen-bonded Turntrans-94.3-33.7-169.959.6-29.6000112.8Q47 F323Q47-D49 WeakPolarHBondContact CG-OD1 3.44Å; Q47-D49 PolarHBondContact NE2-OD1 3.01Å; D49-F323 HydrophobicContact CB-CE1 3.74Å; D49-F323 HydrophobicContact CB-CZ 4.03Å
50T94.6Very high97.2Very high19 Ų1938.5 Ų38.512%0.11721%0.206CC..THydrogen-bonded Turntrans-102.6-23.9-178.865.30000114Q47 D52 L314 L325Q47-T50 WeakPolarHBondContact CG-OG1 3.44Å; T50-D52 WeakPolarHBondContact CB-OD2 3.32Å; T50-D52 PolarHBondContact O-N 2.98Å; T50-D52 PolarHBondContact OG1-N 2.87Å; T50-D52 PolarHBondContact OG1-OD2 2.93Å; T50-L314 VanDerWaalsContact C-CD1 3.47Å; T50-L325 HydrophobicContact CG2-CD2 4.01Å; T50-L325 HydrophobicContact CG2-CG 4.01Å
51G95.8Very high97.2Very high4 Ų446.1 Ų46.14%0.04124%0.238CC..  trans76.811.1-176.800000114.3R46 Q47 L314R46-G51 PolarHBondContact NH1-O 2.78Å; Q47-G51 WeakPolarHBondContact O-CA 3.27Å; Q47-G51 PolarHBondContact O-N 2.92Å; G51-L314 VanDerWaalsContact CA-CD1 3.49Å; G51-L314 VanDerWaalsContact N-CD1 3.26Å
52D96.2Very high97.2Very high91 Ų9146.6 Ų46.649%0.48724%0.242SC..  trans-57.3140.6177.7-68.7-38.1000110.9R46 Q47 T50 I54R46-D52 CarbonylContact C-O 3.56Å; R46-D52 WeakPolarHBondContact CA-O 3.22Å; R46-D52 WeakPolarHBondContact CB-O 3.42Å; Q47-D52 HydrophobicContact CB-CB 4.1Å; Q47-D52 PolarHBondContact N-O 3.05Å; T50-D52 WeakPolarHBondContact CB-OD2 3.32Å; T50-D52 PolarHBondContact O-N 2.98Å; T50-D52 PolarHBondContact OG1-N 2.87Å; T50-D52 PolarHBondContact OG1-OD2 2.93Å; D52-I54 PolarHBondContact O-N 3Å
53W97.3Very high97.2Very high155 Ų15544 Ų4459%0.58723%0.234SC*.EExtended strand (participates in β ladder)trans-70.6126176.5176.192.1000109.8I44 T56I44-W53 VanDerWaalsContact CG2-CD1 3.5Å; W53-T56 PolarHBondContact NE1-OG1 3.03Å
54I97Very high97.2Very high75 Ų7544 Ų4439%0.38523%0.233SC..EExtended strand (participates in β ladder)trans-102.5-47.8174.6-63.8175.8000109.9L33 L45 Q47 D52L33-I54 HydrophobicContact CD1-CD1 4.47Å; L33-I54 HydrophobicContact CD2-CD1 3.49Å; L33-I54 VanDerWaalsContact CD2-CD1 3.49Å; L45-I54 HydrophobicContact CB-CB 4.48Å; L45-I54 HydrophobicContact CD2-CG2 4.1Å; L45-I54 HydrophobicContact CG-CB 4.3Å; L45-I54 HydrophobicContact CG-CD1 4.41Å; L45-I54 HydrophobicContact CG-CG2 4.43Å; L45-I54 WeakPolarHBondContact O-CB 3.11Å; L45-I54 PolarHBondContact O-N 2.75Å; Q47-I54 HydrophobicContact CB-CD1 4.36Å; D52-I54 PolarHBondContact O-N 3Å
55G97.8Very high97.2Very high18 Ų1846.9 Ų46.919%0.18624%0.244CC..EExtended strand (participates in β ladder)trans-168.8166.6-174.300000113.1I44 L45I44-G55 WeakPolarHBondContact CA-O 3.44Å; I44-G55 WeakPolarHBondContact CG2-O 3.36Å; L45-G55 PolarHBondContact N-O 3.35Å; L45-G55 PolarHBondContact O-N 3.47Å
56T98.4Very high97.2Very high35 Ų3546.8 Ų46.822%0.21524%0.244CC..EExtended strand (participates in β ladder)trans-129.6125176.5-600000109.2K42 A43 I44 W53 L58K42-T56 HydrophobicContact CB-CG2 3.98Å; K42-T56 HydrophobicContact CD-CG2 4.11Å; K42-T56 HydrophobicContact CG-CG2 4.1Å; A43-T56 WeakPolarHBondContact O-CA 3.45Å; I44-T56 HydrophobicContact CG1-CG2 4.12Å; W53-T56 PolarHBondContact NE1-OG1 3.03Å; T56-L58 HydrophobicContact CG2-CD2 3.76Å; T56-L58 HydrophobicContact CG2-CG 4.14Å; T56-L58 PolarHBondContact O-N 3.4Å
57F98.4Very high97.2Very high5 Ų546.8 Ų46.82%0.02225%0.245CC..EExtended strand (participates in β ladder)trans-78.9108.1174.8-58-68.7000108.8I35 A43 L45 A76 W88 A90I35-F57 HydrophobicContact CD1-CD2 3.83Å; I35-F57 HydrophobicContact CD1-CE2 3.53Å; I35-F57 HydrophobicContact CG1-CE2 4.31Å; A43-F57 HydrophobicContact CB-CB 4.46Å; A43-F57 HydrophobicContact CB-CD2 4.1Å; A43-F57 PolarHBondContact O-N 2.75Å; L45-F57 HydrophobicContact CB-CE2 3.99Å; L45-F57 HydrophobicContact CB-CZ 4.27Å; L45-F57 HydrophobicContact CD2-CZ 4.4Å; F57-A76 HydrophobicContact CD2-CB 4.45Å; F57-A76 HydrophobicContact CE1-CB 4.41Å; F57-A76 HydrophobicContact CE2-CB 3.78Å; F57-A76 HydrophobicContact CZ-CB 3.76Å; F57-W88 HydrophobicContact CB-CD2 3.69Å; F57-W88 HydrophobicContact CB-CE3 3.89Å; F57-W88 HydrophobicContact CB-CG 4.12Å; F57-W88 HydrophobicContact CB-CH2 4.29Å; F57-W88 HydrophobicContact CB-CZ2 4.1Å; F57-W88 HydrophobicContact CB-CZ3 4.18Å; F57-W88 HydrophobicContact CD1-CB 3.46Å; F57-W88 VanDerWaalsContact CD1-CB 3.46Å; F57-W88 AromaticContact CD1-CD2 3.84Å; F57-W88 HydrophobicContact CD1-CD2 3.84Å; F57-W88 HydrophobicContact CD1-CE3 4.04Å; F57-W88 AromaticContact CD1-CG 3.59Å; F57-W88 HydrophobicContact CD1-CG 3.59Å; F57-W88 HydrophobicContact CE1-CB 3.56Å; F57-W88 HydrophobicContact CE1-CG 4.14Å; F57-W88 HydrophobicContact CG-CB 4.21Å; F57-W88 AromaticContact CG-CD2 3.96Å; F57-W88 HydrophobicContact CG-CD2 3.96Å; F57-W88 HydrophobicContact CG-CE3 4.36Å; F57-W88 AromaticContact CG-CG 3.87Å; F57-W88 HydrophobicContact CG-CG 3.87Å; F57-W88 HydrophobicContact CZ-CB 4.39Å; F57-A90 HydrophobicContact CZ-CB 4.38Å
58L96.9Very high97.3Very high128 Ų12845 Ų4567%0.6724%0.237SC*.  trans-104.4125.7-176.4-65.4173.3000110T56 W88T56-L58 HydrophobicContact CG2-CD2 3.76Å; T56-L58 HydrophobicContact CG2-CG 4.14Å; T56-L58 PolarHBondContact O-N 3.4Å; L58-W88 WeakPolarHBondContact O-CZ3 3.3Å
59G96.4Very high97.4Very high36 Ų3645.1 Ų45.137%0.37124%0.237SC..  trans165.8-24175.200000114.3
60H98.5Very high97.4Very high22 Ų2242.7 Ų42.710%0.10222%0.224CC..  trans-69.2145.1174.4-78.3-58.4000112.8V64 T78 A80 D82 T84 W88H60-V64 HydrophobicContact CB-CG2 4Å; H60-T78 PolarHBondContact CD2-OG1 3.35Å; H60-T78 PolarHBondContact NE2-OG1 3.03Å; H60-A80 HydrophobicContact CB-CB 4.23Å; H60-A80 VanDerWaalsContact CE1-CB 3.44Å; H60-A80 WeakPolarHBondContact CE1-CB 3.35Å; H60-A80 VanDerWaalsContact ND1-CB 3.26Å; H60-A80 WeakPolarHBondContact ND1-CB 3.45Å; H60-D82 WeakPolarHBondContact CA-OD2 3.4Å; H60-D82 WeakPolarHBondContact CB-OD2 3.44Å; H60-D82 IonicContact CE1-OD1 3.85Å; H60-D82 IonicContact CG-OD2 3.15Å; H60-D82 IonicContact ND1-OD1 3.18Å; H60-D82 PolarHBondContact ND1-OD1 2.78Å; H60-D82 IonicContact ND1-OD2 2.84Å; H60-D82 PolarHBondContact ND1-OD2 2.96Å; H60-T84 PolarHBondContact CE1-OG1 3.35Å; H60-T84 PolarHBondContact ND1-OG1 3.15Å; H60-W88 AromaticContact CD2-CZ2 3.96Å
61K97.8Very high97.2Very high194 Ų19444.7 Ų44.784%0.84323%0.231SC*.SBendtrans-109.615.1-179.5-62.9-179.3-178.1174.40113.2D82K61-D82 HydrophobicContact CB-CB 4.14Å; K61-D82 PolarHBondContact N-OD2 2.97Å
62G98.2Very high97Very high21 Ų2148 Ų4822%0.21625%0.245CC..SBendtrans-160.8177.2179.100000110.9G41 V64G41-G62 WeakPolarHBondContact CA-O 3.33Å; G62-V64 PolarHBondContact O-N 3.43Å
63A98.7Very high96.9Very high15 Ų1543.9 Ų43.912%0.12422%0.224CC..  trans-50129.217900000111.9K39 W65 A80 A81K39-A63 HydrophobicContact CB-CB 4.11Å; K39-A63 HydrophobicContact CG-CB 4.28Å; A63-W65 HydrophobicContact CB-CZ2 4.31Å; A63-A80 CarbonylContact O-C 3.51Å; A63-A80 VanDerWaalsContact O-CA 3.24Å; A63-A80 WeakPolarHBondContact O-CA 3.35Å; A63-A80 WeakPolarHBondContact O-CB 3.1Å; A63-A81 HydrophobicContact CB-CB 4.19Å; A63-A81 PolarHBondContact O-N 2.82Å
64V98.9Very high96.8Very high0 Ų038.9 Ų38.90%021%0.211CC..EExtended strand (participates in β ladder)trans-86.8118.5171.9-173.70000107.2V20 A37 S38 H60 G62 T78 A80V20-V64 WeakPolarHBondContact CG2-O 3.05Å; A37-V64 HydrophobicContact CB-CB 4.11Å; A37-V64 HydrophobicContact CB-CG1 3.7Å; S38-V64 CarbonylContact C-O 3.52Å; S38-V64 PolarHBondContact O-N 2.89Å; H60-V64 HydrophobicContact CB-CG2 4Å; G62-V64 PolarHBondContact O-N 3.43Å; V64-T78 HydrophobicContact CG1-CG2 4.18Å; V64-A80 HydrophobicContact CG2-CB 4.33Å
65W98.8Very high96.8Very high62 Ų6237.9 Ų37.924%0.23520%0.203CC..EExtended strand (participates in β ladder)trans-96.8-24.7-172.3-73.6110.6000113.8V20 K39 A63 G79 R106V20-W65 HydrophobicContact CG1-CZ3 4.32Å; V20-W65 HydrophobicContact CG2-CE3 4.24Å; K39-W65 HydrophobicContact CD-CH2 4.39Å; K39-W65 HydrophobicContact CG-CH2 4.49Å; A63-W65 HydrophobicContact CB-CZ2 4.31Å; W65-G79 PolarHBondContact N-O 2.79Å; W65-R106 PolarHBondContact O-NH1 3.22Å
66S98.7Very high96.8Very high4 Ų437 Ų373%0.02820%0.195CC..EExtended strand (participates in β ladder)trans-147.8144.3-179.3-173.60000110.7D21 T78 G79 R106 V108D21-S66 WeakPolarHBondContact OD2-CA 3.5Å; D21-S66 PolarHBondContact OD2-OG 3.15Å; S66-T78 VanDerWaalsContact O-CA 3.26Å; S66-T78 WeakPolarHBondContact O-CA 3.25Å; S66-G79 PolarHBondContact N-O 2.93Å; S66-G79 PolarHBondContact O-N 3.35Å; S66-R106 WeakPolarHBondContact CB-O 3.42Å; S66-V108 PolarHBondContact OG-N 3.26Å
67C98.7Very high96.8Very high2 Ų235.3 Ų35.31%0.01418%0.184CC..EExtended strand (participates in β ladder)trans-142.5146.6175.158.30000110.7D21 C23 I35 A37 A77 T78D21-C67 PolarHBondContact OD2-N 2.84Å; D21-C67 VanDerWaalsContact OD2-N 3.12Å; C23-C67 WeakPolarHBondContact CB-O 3.26Å; I35-C67 HydrophobicContact CD1-CB 3.95Å; I35-C67 HydrophobicContact CG1-CB 3.96Å; I35-C67 HydrophobicContact CG2-CB 3.97Å; A37-C67 HydrophobicContact CB-CB 3.84Å; A37-C67 VanDerWaalsContact CB-SG 3.54Å; A37-C67 PolarHBondContact N-SG 2.84Å; A37-C67 VanDerWaalsContact N-SG 3.44Å; C67-A77 CarbonylContact C-O 3.57Å; C67-A77 VanDerWaalsContact CA-O 3.3Å; C67-A77 WeakPolarHBondContact CA-O 3.27Å; C67-T78 HydrophobicContact CB-CG2 4.09Å
68V98Very high96.8Very high7 Ų735.1 Ų35.14%0.04218%0.183CC..EExtended strand (participates in β ladder)trans-14915018068.30000110.6A76 A77 V108 D109 L110V68-A76 CarbonylContact O-C 3.51Å; V68-A76 VanDerWaalsContact O-CA 3.26Å; V68-A76 WeakPolarHBondContact O-CA 3.45Å; V68-A77 HydrophobicContact CG1-CB 3.78Å; V68-A77 PolarHBondContact N-O 2.93Å; V68-A77 PolarHBondContact O-N 3.14Å; V68-V108 HydrophobicContact CG1-CG2 4.04Å; V68-D109 WeakPolarHBondContact CG2-OD1 3.46Å; V68-L110 HydrophobicContact CG1-CB 4.34Å; V68-L110 HydrophobicContact CG1-CD1 4.2Å; V68-L110 HydrophobicContact CG1-CG 3.95Å
69L96.7Very high96.9Very high3 Ų329 Ų292%0.01615%0.151CC..EExtended strand (participates in β ladder)trans-104.1149.4167-68167000109.5L33 I35 L45 A73 K75 A76 K112L33-L69 HydrophobicContact CB-CD1 4.31Å; I35-L69 HydrophobicContact CB-CD1 4.21Å; I35-L69 HydrophobicContact CB-CD2 4.42Å; I35-L69 HydrophobicContact CB-CG 4.09Å; I35-L69 HydrophobicContact CG2-CD1 4.18Å; I35-L69 HydrophobicContact CG2-CD2 4.49Å; I35-L69 HydrophobicContact CG2-CG 3.79Å; L45-L69 HydrophobicContact CD1-CD1 3.95Å; L45-L69 HydrophobicContact CD1-CD2 4.03Å; L69-A73 HydrophobicContact CD1-CB 4.36Å; L69-K75 WeakPolarHBondContact CA-O 3.43Å; L69-A76 HydrophobicContact CD2-CB 3.89Å; L69-K112 PolarHBondContact O-NZ 3.42Å
70D94.1Very high97Very high1 Ų127.3 Ų27.31%0.00513%0.134CC..  trans-67.3171.8162.275.2-40.2000110.4H72 A73 T74 K75 L110D70-H72 PolarHBondContact O-N 2.98Å; D70-H72 VanDerWaalsContact O-N 3.13Å; D70-A73 PolarHBondContact O-N 3.07Å; D70-A73 VanDerWaalsContact O-N 3.17Å; D70-A73 VanDerWaalsContact OD1-C 3.3Å; D70-A73 WeakPolarHBondContact OD1-CA 3.4Å; D70-A73 PolarHBondContact OD1-N 2.91Å; D70-T74 PolarHBondContact OD1-N 3.27Å; D70-T74 PolarHBondContact OD2-OG1 2.94Å; D70-K75 HydrophobicContact CB-CB 4.45Å; D70-K75 PolarHBondContact N-O 2.83Å; D70-K75 PolarHBondContact OD1-N 2.92Å; D70-K75 VanDerWaalsContact OD1-O 3.07Å; D70-L110 HydrophobicContact CB-CD1 4.19Å
71K89.4Confident97Very high60 Ų6027.6 Ų27.626%0.26114%0.14SC..THydrogen-bonded Turntrans-51.3-41.9-175.8-178.6179.9174.8-171.10112.5G26 E27G26-K71 PolarHBondContact N-O 3.46Å; E27-K71 PolarHBondContact N-O 3.1Å; E27-K71 WeakPolarHBondContact OE2-CE 3.29Å; E27-K71 IonicContact OE2-NZ 2.65Å; E27-K71 PolarHBondContact OE2-NZ 3.35Å; E27-K71 VanDerWaalsContact OE2-NZ 3.15Å
72H91.8Very high97.1Very high73 Ų7320.2 Ų20.234%0.33811%0.11SC..THydrogen-bonded Turntrans-100.18.5-172.5-63-59.5000114.6E27 D70 T74E27-H72 WeakPolarHBondContact O-CA 3.31Å; E27-H72 PolarHBondContact O-ND1 2.8Å; D70-H72 PolarHBondContact O-N 2.98Å; D70-H72 VanDerWaalsContact O-N 3.13Å; H72-T74 HydrophobicContact CB-CG2 3.94Å; H72-T74 PolarHBondContact O-N 2.8Å
73A94.2Very high97.1Very high5 Ų523.1 Ų23.14%0.04112%0.117CC..SBendtrans52.533.1-17500000114A28 L33 L69 D70 A90A28-A73 HydrophobicContact CB-CB 3.94Å; L33-A73 HydrophobicContact CB-CB 4.43Å; L33-A73 HydrophobicContact CD1-CB 3.88Å; L33-A73 HydrophobicContact CG-CB 4.48Å; L69-A73 HydrophobicContact CD1-CB 4.36Å; D70-A73 PolarHBondContact O-N 3.07Å; D70-A73 VanDerWaalsContact O-N 3.17Å; D70-A73 VanDerWaalsContact OD1-C 3.3Å; D70-A73 WeakPolarHBondContact OD1-CA 3.4Å; D70-A73 PolarHBondContact OD1-N 2.91Å; A73-A90 WeakPolarHBondContact O-CB 3.28Å
74T94.9Very high97.1Very high50 Ų5023.2 Ų23.231%0.30712%0.116SC..SBendtrans-86.8-27.4173.371.50000111.8D70 H72 A90D70-T74 PolarHBondContact OD1-N 3.27Å; D70-T74 PolarHBondContact OD2-OG1 2.94Å; H72-T74 HydrophobicContact CB-CG2 3.94Å; H72-T74 PolarHBondContact O-N 2.8Å; T74-A90 PolarHBondContact O-N 2.99Å
75K96.7Very high97.1Very high54 Ų5423.2 Ų23.224%0.23512%0.116CC..EExtended strand (participates in β ladder)trans-129145.1177.2-61.9-176.2-162.669.30110.6L69 D70 V87 W88 L96 L110 S115L69-K75 WeakPolarHBondContact CA-O 3.43Å; D70-K75 HydrophobicContact CB-CB 4.45Å; D70-K75 PolarHBondContact N-O 2.83Å; D70-K75 PolarHBondContact OD1-N 2.92Å; D70-K75 VanDerWaalsContact OD1-O 3.07Å; K75-V87 HydrophobicContact CB-CG1 4.37Å; K75-V87 HydrophobicContact CD-CG1 4.24Å; K75-W88 VanDerWaalsContact CA-O 3.24Å; K75-W88 WeakPolarHBondContact CA-O 3.49Å; K75-L96 HydrophobicContact CD-CD1 4.37Å; K75-L96 HydrophobicContact CG-CD1 4.27Å; K75-L110 HydrophobicContact CB-CD1 4.21Å; K75-S115 PolarHBondContact NZ-O 3.25Å
76A98.2Very high97Very high0 Ų021 Ų210%011%0.107CC..EExtended strand (participates in β ladder)trans-112.8150.1164.300000109.5I35 F57 V68 L69 V87 W88I35-A76 HydrophobicContact CD1-CB 3.68Å; F57-A76 HydrophobicContact CD2-CB 4.45Å; F57-A76 HydrophobicContact CE1-CB 4.41Å; F57-A76 HydrophobicContact CE2-CB 3.78Å; F57-A76 HydrophobicContact CZ-CB 3.76Å; V68-A76 CarbonylContact O-C 3.51Å; V68-A76 VanDerWaalsContact O-CA 3.26Å; V68-A76 WeakPolarHBondContact O-CA 3.45Å; L69-A76 HydrophobicContact CD2-CB 3.89Å; A76-V87 CarbonylContact O-C 3.48Å; A76-V87 VanDerWaalsContact O-CA 3.31Å; A76-V87 WeakPolarHBondContact O-CA 3.31Å; A76-V87 WeakPolarHBondContact O-CG1 3.37Å; A76-W88 HydrophobicContact CB-CB 4.27Å; A76-W88 PolarHBondContact N-O 3.12Å; A76-W88 PolarHBondContact O-N 3.11Å
77A98.7Very high97Very high0 Ų020.8 Ų20.80%011%0.106CC..EExtended strand (participates in β ladder)trans-126.3147.1164.600000110.7C67 V68 K86 V87 V108 L110 L119C67-A77 CarbonylContact C-O 3.57Å; C67-A77 VanDerWaalsContact CA-O 3.3Å; C67-A77 WeakPolarHBondContact CA-O 3.27Å; V68-A77 HydrophobicContact CG1-CB 3.78Å; V68-A77 PolarHBondContact N-O 2.93Å; V68-A77 PolarHBondContact O-N 3.14Å; A77-K86 CarbonylContact C-O 3.55Å; A77-K86 WeakPolarHBondContact CA-O 3.12Å; A77-V87 HydrophobicContact CB-CG2 4.3Å; A77-V108 HydrophobicContact CB-CG2 4.4Å; A77-L110 HydrophobicContact CB-CD1 3.83Å; A77-L110 HydrophobicContact CB-CD2 3.98Å; A77-L110 HydrophobicContact CB-CG 3.74Å; A77-L119 HydrophobicContact CB-CD1 3.77Å
78T98.9Very high97Very high0 Ų020.8 Ų20.80%011%0.106CC..EExtended strand (participates in β ladder)trans-138145.3-17955.40000111.2A43 H60 V64 S66 C67 A85 K86 W88A43-T78 HydrophobicContact CB-CG2 3.59Å; H60-T78 PolarHBondContact CD2-OG1 3.35Å; H60-T78 PolarHBondContact NE2-OG1 3.03Å; V64-T78 HydrophobicContact CG1-CG2 4.18Å; S66-T78 VanDerWaalsContact O-CA 3.26Å; S66-T78 WeakPolarHBondContact O-CA 3.25Å; C67-T78 HydrophobicContact CB-CG2 4.09Å; T78-A85 CarbonylContact O-C 3.55Å; T78-A85 VanDerWaalsContact O-CA 3.25Å; T78-A85 WeakPolarHBondContact O-CA 3.22Å; T78-K86 PolarHBondContact N-O 3.01Å; T78-K86 PolarHBondContact O-N 2.9Å; T78-W88 PolarHBondContact OG1-NE1 3.19Å
79G98.8Very high97Very high0 Ų022.4 Ų22.40%012%0.115CC..EExtended strand (participates in β ladder)trans-122.4136.9173.300000110.8W65 S66 V105W65-G79 PolarHBondContact N-O 2.79Å; S66-G79 PolarHBondContact N-O 2.93Å; S66-G79 PolarHBondContact O-N 3.35Å; G79-V105 CarbonylContact C-O 3.5Å
80A98.8Very high97Very high0 Ų022.7 Ų22.70%012%0.117CC..EExtended strand (participates in β ladder)trans-139.4170.1-170.600000115.6H60 A63 V64 D82 F83 T84 V105H60-A80 HydrophobicContact CB-CB 4.23Å; H60-A80 VanDerWaalsContact CE1-CB 3.44Å; H60-A80 WeakPolarHBondContact CE1-CB 3.35Å; H60-A80 VanDerWaalsContact ND1-CB 3.26Å; H60-A80 WeakPolarHBondContact ND1-CB 3.45Å; A63-A80 CarbonylContact O-C 3.51Å; A63-A80 VanDerWaalsContact O-CA 3.24Å; A63-A80 WeakPolarHBondContact O-CA 3.35Å; A63-A80 WeakPolarHBondContact O-CB 3.1Å; V64-A80 HydrophobicContact CG2-CB 4.33Å; A80-D82 WeakPolarHBondContact CB-OD1 3.29Å; A80-D82 PolarHBondContact O-N 3.42Å; A80-F83 PolarHBondContact O-N 2.9Å; A80-T84 PolarHBondContact N-O 2.97Å; A80-T84 VanDerWaalsContact N-O 3.16Å; A80-V105 PolarHBondContact N-O 2.98Å; A80-V105 PolarHBondContact O-N 2.97Å; A80-V105 VanDerWaalsContact O-N 3.12Å
81A98.7Very high97Very high29 Ų2929 Ų2924%0.2415%0.151CC..THydrogen-bonded Turntrans-69.1-12.1177.200000114.3A63 F83 I104A63-A81 HydrophobicContact CB-CB 4.19Å; A63-A81 PolarHBondContact O-N 2.82Å; A81-F83 WeakPolarHBondContact O-CD1 3.34Å; A81-F83 VanDerWaalsContact O-CE1 3.27Å; A81-F83 WeakPolarHBondContact O-CE1 3.5Å; A81-F83 PolarHBondContact O-N 2.84Å; A81-I104 HydrophobicContact CB-CD1 4.49Å
82D98.5Very high97.4Very high38 Ų3829.8 Ų29.820%0.20316%0.164CC..THydrogen-bonded Turntrans-82.410173.564.110.4000113.3H60 K61 A80 T84H60-D82 WeakPolarHBondContact CA-OD2 3.4Å; H60-D82 WeakPolarHBondContact CB-OD2 3.44Å; H60-D82 IonicContact CE1-OD1 3.85Å; H60-D82 IonicContact CG-OD2 3.15Å; H60-D82 IonicContact ND1-OD1 3.18Å; H60-D82 PolarHBondContact ND1-OD1 2.78Å; H60-D82 IonicContact ND1-OD2 2.84Å; H60-D82 PolarHBondContact ND1-OD2 2.96Å; K61-D82 HydrophobicContact CB-CB 4.14Å; K61-D82 PolarHBondContact N-OD2 2.97Å; A80-D82 WeakPolarHBondContact CB-OD1 3.29Å; A80-D82 PolarHBondContact O-N 3.42Å; D82-T84 VanDerWaalsContact CG-OG1 3.28Å; D82-T84 PolarHBondContact O-N 2.87Å; D82-T84 WeakPolarHBondContact OD1-CB 3.17Å; D82-T84 PolarHBondContact OD1-N 2.66Å; D82-T84 PolarHBondContact OD1-OG1 2.94Å; D82-T84 PolarHBondContact OD2-OG1 3Å
83F98.5Very high97.6Very high83 Ų8327.9 Ų27.936%0.36416%0.164SC..SBendtrans67.323.3177.7-46.3-13.3000113.1A80 A81 Q101 H103 I104A80-F83 PolarHBondContact O-N 2.9Å; A81-F83 WeakPolarHBondContact O-CD1 3.34Å; A81-F83 VanDerWaalsContact O-CE1 3.27Å; A81-F83 WeakPolarHBondContact O-CE1 3.5Å; A81-F83 PolarHBondContact O-N 2.84Å; F83-Q101 PolarHBondContact O-N 2.91Å; F83-H103 VanDerWaalsContact CD1-C 3.41Å; F83-I104 HydrophobicContact CD1-CB 4.33Å; F83-I104 HydrophobicContact CD1-CG1 3.76Å; F83-I104 HydrophobicContact CE1-CB 4.45Å; F83-I104 HydrophobicContact CE1-CD1 4.5Å; F83-I104 HydrophobicContact CE1-CG1 3.47Å; F83-I104 VanDerWaalsContact CE1-CG1 3.47Å
84T98.6Very high97.8Very high16 Ų1630.3 Ų30.310%0.09818%0.181CC..EExtended strand (participates in β ladder)trans-114.7142.6175.768.40000112.4H60 A80 D82 V99H60-T84 PolarHBondContact CE1-OG1 3.35Å; H60-T84 PolarHBondContact ND1-OG1 3.15Å; A80-T84 PolarHBondContact N-O 2.97Å; A80-T84 VanDerWaalsContact N-O 3.16Å; D82-T84 VanDerWaalsContact CG-OG1 3.28Å; D82-T84 PolarHBondContact O-N 2.87Å; D82-T84 WeakPolarHBondContact OD1-CB 3.17Å; D82-T84 PolarHBondContact OD1-N 2.66Å; D82-T84 PolarHBondContact OD1-OG1 2.94Å; D82-T84 PolarHBondContact OD2-OG1 3Å; T84-V99 CarbonylContact C-O 3.45Å; T84-V99 VanDerWaalsContact CA-O 3.26Å; T84-V99 WeakPolarHBondContact CA-O 3.35Å
85A98.5Very high97.9Very high0 Ų032 Ų320%019%0.186CC..EExtended strand (participates in β ladder)trans-102.5124.215900000107.6T78 V99 V105 V108 L119 T121T78-A85 CarbonylContact O-C 3.55Å; T78-A85 VanDerWaalsContact O-CA 3.25Å; T78-A85 WeakPolarHBondContact O-CA 3.22Å; A85-V99 HydrophobicContact CB-CB 4.48Å; A85-V99 PolarHBondContact N-O 3.48Å; A85-V99 PolarHBondContact O-N 2.85Å; A85-V105 HydrophobicContact CB-CG1 4.05Å; A85-V105 HydrophobicContact CB-CG2 4.36Å; A85-V108 HydrophobicContact CB-CG1 4.31Å; A85-L119 HydrophobicContact CB-CD2 4.11Å; A85-T121 HydrophobicContact CB-CG2 3.99Å
86K98.7Very high97.9Very high15 Ų1533.7 Ų33.77%0.06520%0.197CC..EExtended strand (participates in β ladder)trans-113.7145-180-69.8-179.9177.9-70.80110.5A77 T78 W88 E95 L97 S98A77-K86 CarbonylContact C-O 3.55Å; A77-K86 WeakPolarHBondContact CA-O 3.12Å; T78-K86 PolarHBondContact N-O 3.01Å; T78-K86 PolarHBondContact O-N 2.9Å; K86-W88 HydrophobicContact CB-CH2 4.32Å; K86-W88 HydrophobicContact CB-CZ2 3.53Å; K86-W88 HydrophobicContact CD-CH2 3.52Å; K86-W88 HydrophobicContact CD-CZ2 3.42Å; K86-W88 VanDerWaalsContact CD-CZ2 3.42Å; K86-W88 HydrophobicContact CG-CZ2 4.11Å; K86-E95 WeakPolarHBondContact CD-OE2 3.45Å; K86-E95 WeakPolarHBondContact CE-OE2 3.34Å; K86-E95 IonicContact NZ-OE1 3.07Å; K86-E95 PolarHBondContact NZ-OE1 3.3Å; K86-E95 IonicContact NZ-OE2 3.53Å; K86-E95 PolarHBondContact NZ-OE2 3.02Å; K86-L97 CarbonylContact C-O 3.57Å; K86-L97 VanDerWaalsContact CA-O 3.24Å; K86-L97 WeakPolarHBondContact CA-O 3.3Å; K86-S98 VanDerWaalsContact NZ-CB 3.33Å; K86-S98 PolarHBondContact NZ-OG 2.93Å
87V98.6Very high97.9Very high1 Ų135.4 Ų35.41%0.00621%0.205CC..EExtended strand (participates in β ladder)trans-115.7137.3169.9-174.10000107.6K75 A76 A77 L96 L97 L119 L133K75-V87 HydrophobicContact CB-CG1 4.37Å; K75-V87 HydrophobicContact CD-CG1 4.24Å; A76-V87 CarbonylContact O-C 3.48Å; A76-V87 VanDerWaalsContact O-CA 3.31Å; A76-V87 WeakPolarHBondContact O-CA 3.31Å; A76-V87 WeakPolarHBondContact O-CG1 3.37Å; A77-V87 HydrophobicContact CB-CG2 4.3Å; V87-L96 HydrophobicContact CG1-CD1 4.41Å; V87-L96 WeakPolarHBondContact O-CB 3.3Å; V87-L96 PolarHBondContact O-N 3.32Å; V87-L97 HydrophobicContact CB-CB 4.12Å; V87-L97 HydrophobicContact CG2-CB 4.38Å; V87-L97 HydrophobicContact CG2-CD2 4.39Å; V87-L97 PolarHBondContact N-O 3.2Å; V87-L97 PolarHBondContact O-N 3.4Å; V87-L97 VanDerWaalsContact O-N 3.12Å; V87-L119 HydrophobicContact CG2-CD2 4.17Å; V87-L133 HydrophobicContact CG1-CD1 4.1Å; V87-L133 HydrophobicContact CG2-CD1 4.07Å; V87-L133 HydrophobicContact CG2-CD2 4.08Å
88W98.5Very high97.9Very high1 Ų137.4 Ų37.40%0.00422%0.22CC..EExtended strand (participates in β ladder)trans-124.9147.6-173.7-42.285.8000109.5F57 L58 H60 K75 A76 T78 K86 S94 E95F57-W88 HydrophobicContact CB-CD2 3.69Å; F57-W88 HydrophobicContact CB-CE3 3.89Å; F57-W88 HydrophobicContact CB-CG 4.12Å; F57-W88 HydrophobicContact CB-CH2 4.29Å; F57-W88 HydrophobicContact CB-CZ2 4.1Å; F57-W88 HydrophobicContact CB-CZ3 4.18Å; F57-W88 HydrophobicContact CD1-CB 3.46Å; F57-W88 VanDerWaalsContact CD1-CB 3.46Å; F57-W88 AromaticContact CD1-CD2 3.84Å; F57-W88 HydrophobicContact CD1-CD2 3.84Å; F57-W88 HydrophobicContact CD1-CE3 4.04Å; F57-W88 AromaticContact CD1-CG 3.59Å; F57-W88 HydrophobicContact CD1-CG 3.59Å; F57-W88 HydrophobicContact CE1-CB 3.56Å; F57-W88 HydrophobicContact CE1-CG 4.14Å; F57-W88 HydrophobicContact CG-CB 4.21Å; F57-W88 AromaticContact CG-CD2 3.96Å; F57-W88 HydrophobicContact CG-CD2 3.96Å; F57-W88 HydrophobicContact CG-CE3 4.36Å; F57-W88 AromaticContact CG-CG 3.87Å; F57-W88 HydrophobicContact CG-CG 3.87Å; F57-W88 HydrophobicContact CZ-CB 4.39Å; L58-W88 WeakPolarHBondContact O-CZ3 3.3Å; H60-W88 AromaticContact CD2-CZ2 3.96Å; K75-W88 VanDerWaalsContact CA-O 3.24Å; K75-W88 WeakPolarHBondContact CA-O 3.49Å; A76-W88 HydrophobicContact CB-CB 4.27Å; A76-W88 PolarHBondContact N-O 3.12Å; A76-W88 PolarHBondContact O-N 3.11Å; T78-W88 PolarHBondContact OG1-NE1 3.19Å; K86-W88 HydrophobicContact CB-CH2 4.32Å; K86-W88 HydrophobicContact CB-CZ2 3.53Å; K86-W88 HydrophobicContact CD-CH2 3.52Å; K86-W88 HydrophobicContact CD-CZ2 3.42Å; K86-W88 VanDerWaalsContact CD-CZ2 3.42Å; K86-W88 HydrophobicContact CG-CZ2 4.11Å; W88-S94 CarbonylContact C-O 3.53Å; W88-S94 VanDerWaalsContact CA-O 3.27Å; W88-S94 WeakPolarHBondContact CA-O 3.36Å; W88-E95 HydrophobicContact CE3-CB 3.87Å; W88-E95 HydrophobicContact CE3-CG 4.32Å; W88-E95 HydrophobicContact CZ3-CB 3.79Å; W88-E95 HydrophobicContact CZ3-CG 4.17Å
89D97.2Very high97.8Very high42 Ų4237.9 Ų37.923%0.22522%0.222CC..EExtended strand (participates in β ladder)trans-79.2116.6163.8179.8-70000107.5N91 S92 G93 S94 L96D89-N91 VanDerWaalsContact C-N 3.29Å; D89-N91 PolarHBondContact O-N 3.1Å; D89-N91 WeakPolarHBondContact OD1-CB 3.32Å; D89-N91 PolarHBondContact OD1-N 3.29Å; D89-S92 WeakPolarHBondContact CB-OG 3.47Å; D89-S92 WeakPolarHBondContact OD1-CB 3.13Å; D89-S92 PolarHBondContact OD1-N 2.99Å; D89-S92 PolarHBondContact OD1-OG 3.13Å; D89-G93 VanDerWaalsContact O-CA 3.25Å; D89-G93 WeakPolarHBondContact O-CA 3.19Å; D89-G93 PolarHBondContact O-N 3.11Å; D89-S94 PolarHBondContact N-O 3.31Å; D89-L96 HydrophobicContact CB-CD1 3.92Å; D89-L96 HydrophobicContact CB-CD2 3.96Å; D89-L96 HydrophobicContact CB-CG 3.87Å
90A96.2Very high97.7Very high9 Ų943 Ų437%0.07425%0.254CS..THydrogen-bonded Turntrans-74.3-21.2-173.300000113L45 F57 A73 T74L45-A90 HydrophobicContact CD2-CB 4.39Å; F57-A90 HydrophobicContact CZ-CB 4.38Å; A73-A90 WeakPolarHBondContact O-CB 3.28Å; T74-A90 PolarHBondContact O-N 2.99Å
91N95Very high97.6Very high132 Ų13243.9 Ų43.971%0.70626%0.258SS*.THydrogen-bonded Turntrans-78.7-42179.8-63.7-52.8000111.8D89D89-N91 VanDerWaalsContact C-N 3.29Å; D89-N91 PolarHBondContact O-N 3.1Å; D89-N91 WeakPolarHBondContact OD1-CB 3.32Å; D89-N91 PolarHBondContact OD1-N 3.29Å
92S96.8Very high97.5Very high78 Ų7845.4 Ų45.455%0.54526%0.262SS..THydrogen-bonded Turntrans-97-20.5-177.362.90000113.6D89 S94D89-S92 WeakPolarHBondContact CB-OG 3.47Å; D89-S92 WeakPolarHBondContact OD1-CB 3.13Å; D89-S92 PolarHBondContact OD1-N 2.99Å; D89-S92 PolarHBondContact OD1-OG 3.13Å; S92-S94 PolarHBondContact O-N 3.49Å; S92-S94 PolarHBondContact OG-N 2.98Å; S92-S94 PolarHBondContact OG-OG 2.69Å
93G96.7Very high97.5Very high32 Ų3245.9 Ų45.933%0.3326%0.263SS..  trans76.65.8-172.200000114.4D89D89-G93 VanDerWaalsContact O-CA 3.25Å; D89-G93 WeakPolarHBondContact O-CA 3.19Å; D89-G93 PolarHBondContact O-N 3.11Å
94S97.7Very high97.5Very high57 Ų5743.5 Ų43.540%0.39925%0.254SS..  trans-78.7148.3-176.664.60000112.7W88 D89 S92 L96W88-S94 CarbonylContact C-O 3.53Å; W88-S94 VanDerWaalsContact CA-O 3.27Å; W88-S94 WeakPolarHBondContact CA-O 3.36Å; D89-S94 PolarHBondContact N-O 3.31Å; S92-S94 PolarHBondContact O-N 3.49Å; S92-S94 PolarHBondContact OG-N 2.98Å; S92-S94 PolarHBondContact OG-OG 2.69Å; S94-L96 PolarHBondContact O-N 3.4Å
95E98.2Very high97.5Very high86 Ų8642.8 Ų42.840%0.40225%0.249SC..EExtended strand (participates in β ladder)trans-74.6119.4172.7-174.5176.3129.300109.6K86 W88 S98K86-E95 WeakPolarHBondContact CD-OE2 3.45Å; K86-E95 WeakPolarHBondContact CE-OE2 3.34Å; K86-E95 IonicContact NZ-OE1 3.07Å; K86-E95 PolarHBondContact NZ-OE1 3.3Å; K86-E95 IonicContact NZ-OE2 3.53Å; K86-E95 PolarHBondContact NZ-OE2 3.02Å; W88-E95 HydrophobicContact CE3-CB 3.87Å; W88-E95 HydrophobicContact CE3-CG 4.32Å; W88-E95 HydrophobicContact CZ3-CB 3.79Å; W88-E95 HydrophobicContact CZ3-CG 4.17Å; E95-S98 VanDerWaalsContact OE1-CB 3.23Å; E95-S98 WeakPolarHBondContact OE1-CB 3.2Å
96L97.1Very high97.5Very high89 Ų8944.5 Ų44.547%0.46626%0.256SS..EExtended strand (participates in β ladder)trans-89-38.4176.3-67.2176.2000111.8K75 V87 D89 S94K75-L96 HydrophobicContact CD-CD1 4.37Å; K75-L96 HydrophobicContact CG-CD1 4.27Å; V87-L96 HydrophobicContact CG1-CD1 4.41Å; V87-L96 WeakPolarHBondContact O-CB 3.3Å; V87-L96 PolarHBondContact O-N 3.32Å; D89-L96 HydrophobicContact CB-CD1 3.92Å; D89-L96 HydrophobicContact CB-CD2 3.96Å; D89-L96 HydrophobicContact CB-CG 3.87Å; S94-L96 PolarHBondContact O-N 3.4Å
97L97.3Very high97.5Very high35 Ų3543.9 Ų43.918%0.18325%0.253CS..EExtended strand (participates in β ladder)trans-151.9147.5-175.5179.864.3000111.1K86 V87 V99 L133 P136K86-L97 CarbonylContact C-O 3.57Å; K86-L97 VanDerWaalsContact CA-O 3.24Å; K86-L97 WeakPolarHBondContact CA-O 3.3Å; V87-L97 HydrophobicContact CB-CB 4.12Å; V87-L97 HydrophobicContact CG2-CB 4.38Å; V87-L97 HydrophobicContact CG2-CD2 4.39Å; V87-L97 PolarHBondContact N-O 3.2Å; V87-L97 PolarHBondContact O-N 3.4Å; V87-L97 VanDerWaalsContact O-N 3.12Å; L97-V99 HydrophobicContact CD1-CG2 4.36Å; L97-V99 HydrophobicContact CD2-CG2 3.64Å; L97-V99 HydrophobicContact CG-CG2 3.88Å; L97-L133 HydrophobicContact CD2-CD2 3.62Å; L97-P136 HydrophobicContact CD1-CB 3.68Å; L97-P136 HydrophobicContact CD1-CG 3.48Å; L97-P136 VanDerWaalsContact CD1-CG 3.48Å; L97-P136 HydrophobicContact CD2-CB 3.43Å; L97-P136 VanDerWaalsContact CD2-CB 3.43Å; L97-P136 HydrophobicContact CD2-CG 4Å; L97-P136 HydrophobicContact CG-CB 4.17Å; L97-P136 HydrophobicContact CG-CG 4.38Å
98S97.8Very high97.5Very high43 Ų4344.1 Ų44.130%0.30126%0.255SS..EExtended strand (participates in β ladder)trans-134.7108.5168.9-178.40000110.5K86 E95K86-S98 VanDerWaalsContact NZ-CB 3.33Å; K86-S98 PolarHBondContact NZ-OG 2.93Å; E95-S98 VanDerWaalsContact OE1-CB 3.23Å; E95-S98 WeakPolarHBondContact OE1-CB 3.2Å
99V97.4Very high97.4Very high10 Ų1044.4 Ų44.46%0.06126%0.256CS..EExtended strand (participates in β ladder)trans-95.2121.5176.5-178.20000108.9T84 A85 L97 Y131 P136T84-V99 CarbonylContact C-O 3.45Å; T84-V99 VanDerWaalsContact CA-O 3.26Å; T84-V99 WeakPolarHBondContact CA-O 3.35Å; A85-V99 HydrophobicContact CB-CB 4.48Å; A85-V99 PolarHBondContact N-O 3.48Å; A85-V99 PolarHBondContact O-N 2.85Å; L97-V99 HydrophobicContact CD1-CG2 4.36Å; L97-V99 HydrophobicContact CD2-CG2 3.64Å; L97-V99 HydrophobicContact CG-CG2 3.88Å; V99-Y131 HydrophobicContact CG1-CD1 4.08Å; V99-Y131 HydrophobicContact CG1-CE1 3.45Å; V99-Y131 VanDerWaalsContact CG1-CE1 3.45Å; V99-Y131 HydrophobicContact CG1-CE2 4.16Å; V99-P136 HydrophobicContact CG2-CB 4.48Å
100T97.6Very high97.4Very high107 Ų10742.4 Ų42.466%0.65625%0.245SC*.EExtended strand (participates in β ladder)trans-89.7135.3175.1-56.70000110
101Q97.1Very high97.3Very high18 Ų1842 Ų428%0.08424%0.242CC..  trans-117.3175.1174.7-61.5-165.611.100111.2F83 H103 V105 T121 N123F83-Q101 PolarHBondContact O-N 2.91Å; Q101-H103 VanDerWaalsContact C-N 3.31Å; Q101-V105 HydrophobicContact CB-CG2 4.17Å; Q101-V105 HydrophobicContact CG-CG2 4.05Å; Q101-T121 PolarHBondContact NE2-OG1 2.86Å; Q101-N123 PolarHBondContact OE1-ND2 3.43Å
102D95.4Very high97Very high61 Ų6138.4 Ų38.433%0.32622%0.22SC..SBendtrans-80.5-9.1-178.255.24.1000114N123 W125 K127D102-N123 PolarHBondContact OD1-ND2 3.26Å; D102-W125 HydrophobicContact CB-CE3 3.91Å; D102-W125 HydrophobicContact CB-CH2 4.15Å; D102-W125 HydrophobicContact CB-CZ3 3.51Å; D102-W125 WeakPolarHBondContact OD2-CZ3 3.33Å; D102-K127 IonicContact OD2-NZ 3.87Å; D102-K127 PolarHBondContact OD2-NZ 2.88Å
103H98Very high96.7Very high49 Ų4939 Ų3923%0.22722%0.221CC..SBendtrans-157.4176.4176.9-153.3-85.1000112.1F83 Q101 V105 N124 W125F83-H103 VanDerWaalsContact CD1-C 3.41Å; Q101-H103 VanDerWaalsContact C-N 3.31Å; H103-V105 PolarHBondContact O-N 2.95Å; H103-N124 WeakPolarHBondContact ND1-CB 3.48Å; H103-W125 HydrophobicContact CB-CD2 4.08Å; H103-W125 HydrophobicContact CB-CG 3.94Å; H103-W125 AromaticContact CD2-CD1 3.51Å; H103-W125 AromaticContact CD2-CE2 3.67Å; H103-W125 AromaticContact CD2-NE1 3.07Å; H103-W125 PolarHBondContact CD2-NE1 2.65Å; H103-W125 AromaticContact CG-CD1 3.66Å; H103-W125 AromaticContact CG-NE1 3.68Å; H103-W125 AromaticContact NE2-NE1 3.75Å
104I98.6Very high96.3Very high33 Ų3339.6 Ų39.617%0.16922%0.216CC..  trans-44.4121174.9-60.2179000111A81 F83 R106 N123 N124A81-I104 HydrophobicContact CB-CD1 4.49Å; F83-I104 HydrophobicContact CD1-CB 4.33Å; F83-I104 HydrophobicContact CD1-CG1 3.76Å; F83-I104 HydrophobicContact CE1-CB 4.45Å; F83-I104 HydrophobicContact CE1-CD1 4.5Å; F83-I104 HydrophobicContact CE1-CG1 3.47Å; F83-I104 VanDerWaalsContact CE1-CG1 3.47Å; I104-R106 PolarHBondContact O-N 3.43Å; I104-N123 CarbonylContact O-C 3.59Å; I104-N123 WeakPolarHBondContact O-CA 3.26Å; I104-N123 WeakPolarHBondContact O-CB 3.4Å; I104-N124 HydrophobicContact CB-CB 4.23Å; I104-N124 PolarHBondContact O-N 3.19Å
105V98.7Very high95.8Very high0 Ų039.5 Ų39.50%022%0.215CC..EExtended strand (participates in β ladder)trans-80.3108.2173.3-175.70000107.8G79 A80 A85 Q101 H103 V108G79-V105 CarbonylContact C-O 3.5Å; A80-V105 PolarHBondContact N-O 2.98Å; A80-V105 PolarHBondContact O-N 2.97Å; A80-V105 VanDerWaalsContact O-N 3.12Å; A85-V105 HydrophobicContact CB-CG1 4.05Å; A85-V105 HydrophobicContact CB-CG2 4.36Å; Q101-V105 HydrophobicContact CB-CG2 4.17Å; Q101-V105 HydrophobicContact CG-CG2 4.05Å; H103-V105 PolarHBondContact O-N 2.95Å; V105-V108 HydrophobicContact CG1-CG1 3.79Å
106R98.6Very high95.4Very high37 Ų3735.4 Ų35.414%0.1420%0.196CC..EExtended strand (participates in β ladder)trans-92.5-33-169.8-17760.4-172.289-5.6113.1W65 S66 I104 A122 N124 I149 I150W65-R106 PolarHBondContact O-NH1 3.22Å; S66-R106 WeakPolarHBondContact CB-O 3.42Å; I104-R106 PolarHBondContact O-N 3.43Å; R106-A122 PolarHBondContact N-O 3.13Å; R106-N124 WeakPolarHBondContact CB-OD1 3.45Å; R106-I149 HydrophobicContact CG-CG2 3.99Å; R106-I150 WeakPolarHBondContact CG-O 3.5Å
107C98.6Very high95.3Very high2 Ų232.4 Ų32.41%0.01418%0.184CC..EExtended strand (participates in β ladder)trans-136.8143.7-179.7-54.10000110T121 A122 I150 R151 L153C107-T121 WeakPolarHBondContact O-CA 3.48Å; C107-A122 HydrophobicContact CB-CB 4.25Å; C107-A122 PolarHBondContact N-O 2.9Å; C107-A122 VanDerWaalsContact N-O 3.12Å; C107-A122 PolarHBondContact O-N 2.88Å; C107-I150 PolarHBondContact SG-O 3.27Å; C107-I150 VanDerWaalsContact SG-O 3.42Å; C107-R151 PolarHBondContact SG-O 2.9Å; C107-R151 VanDerWaalsContact SG-O 3.4Å; C107-L153 HydrophobicContact CB-CB 3.79Å
108V98.6Very high95.2Very high6 Ų633.5 Ų33.54%0.03619%0.188CC..EExtended strand (participates in β ladder)trans-135.7148.3169.9-63.20000109.8S66 V68 A77 A85 V105 L119 L120 T121S66-V108 PolarHBondContact OG-N 3.26Å; V68-V108 HydrophobicContact CG1-CG2 4.04Å; A77-V108 HydrophobicContact CB-CG2 4.4Å; A85-V108 HydrophobicContact CB-CG1 4.31Å; V105-V108 HydrophobicContact CG1-CG1 3.79Å; V108-L119 HydrophobicContact CB-CD1 4.22Å; V108-L120 CarbonylContact C-O 3.58Å; V108-L120 VanDerWaalsContact CA-O 3.28Å; V108-L120 WeakPolarHBondContact CA-O 3.49Å; V108-T121 HydrophobicContact CG1-CG2 4.18Å
109D97.5Very high95.2Very high6 Ų631.5 Ų31.53%0.03217%0.174CC..EExtended strand (participates in β ladder)trans-146.4142.3166-163.612.5000111.1V68 K112 L120 L154 W155V68-D109 WeakPolarHBondContact CG2-OD1 3.46Å; D109-K112 IonicContact OD1-NZ 2.84Å; D109-K112 PolarHBondContact OD1-NZ 3.25Å; D109-L120 PolarHBondContact N-O 3.47Å; D109-L120 PolarHBondContact O-N 2.83Å; D109-L154 WeakPolarHBondContact OD2-CA 3.42Å; D109-W155 PolarHBondContact O-NE1 2.91Å; D109-W155 PolarHBondContact OD2-N 3.46Å
110L96.7Very high95.2Very high0 Ų031 Ų310%017%0.171CC..EExtended strand (participates in β ladder)trans-99.1135.3177.1-75172.7000109.9V68 D70 K75 A77 K112 L119 L133V68-L110 HydrophobicContact CG1-CB 4.34Å; V68-L110 HydrophobicContact CG1-CD1 4.2Å; V68-L110 HydrophobicContact CG1-CG 3.95Å; D70-L110 HydrophobicContact CB-CD1 4.19Å; K75-L110 HydrophobicContact CB-CD1 4.21Å; A77-L110 HydrophobicContact CB-CD1 3.83Å; A77-L110 HydrophobicContact CB-CD2 3.98Å; A77-L110 HydrophobicContact CB-CG 3.74Å; L110-K112 VanDerWaalsContact O-CD 3.32Å; L110-K112 WeakPolarHBondContact O-CD 3.4Å; L110-K112 VanDerWaalsContact O-CE 3.26Å; L110-K112 WeakPolarHBondContact O-CE 3.41Å; L110-K112 PolarHBondContact O-NZ 3.34Å; L110-L119 HydrophobicContact CD2-CB 4.36Å; L110-L119 HydrophobicContact CD2-CD1 3.94Å; L110-L119 HydrophobicContact CG-CD1 4.49Å; L110-L133 HydrophobicContact CD2-CD1 4.24Å
111S94.1Very high95.2Very high0 Ų025.9 Ų25.90%014%0.139CC..  trans-54.9137.9174.6166.90000111.4D114 G116 K118 D159S111-D114 WeakPolarHBondContact CB-OD1 3.31Å; S111-D114 PolarHBondContact OG-OD1 3.36Å; S111-D114 PolarHBondContact OG-OD2 2.67Å; S111-G116 WeakPolarHBondContact O-CA 3.31Å; S111-G116 PolarHBondContact O-N 2.86Å; S111-K118 WeakPolarHBondContact CB-O 3.11Å; S111-K118 PolarHBondContact N-O 2.96Å; S111-D159 VanDerWaalsContact OG-CG 3.25Å; S111-D159 PolarHBondContact OG-OD2 2.9Å
112K89.1Confident95.3Very high57 Ų5725 Ų2525%0.24814%0.135CC..THydrogen-bonded Turntrans-98.1-22.7-170.2-54.8-55.7-179.4-144.10113.3L69 D109 L110 D159L69-K112 PolarHBondContact O-NZ 3.42Å; D109-K112 IonicContact OD1-NZ 2.84Å; D109-K112 PolarHBondContact OD1-NZ 3.25Å; L110-K112 VanDerWaalsContact O-CD 3.32Å; L110-K112 WeakPolarHBondContact O-CD 3.4Å; L110-K112 VanDerWaalsContact O-CE 3.26Å; L110-K112 WeakPolarHBondContact O-CE 3.41Å; L110-K112 PolarHBondContact O-NZ 3.34Å; K112-D159 PolarHBondContact N-OD1 2.86Å; K112-D159 PolarHBondContact N-OD2 3.49Å
113T89.2Confident95.4Very high92 Ų9222.2 Ų22.256%0.56412%0.12SC*.THydrogen-bonded Turntrans-88.5-16.6-174.461.50000113.8E158 D159T113-E158 HydrophobicContact CG2-CB 4.01Å; T113-D159 WeakPolarHBondContact CA-OD2 3.34Å; T113-D159 WeakPolarHBondContact CB-OD2 3.45Å; T113-D159 WeakPolarHBondContact CG2-OD2 3.33Å; T113-D159 PolarHBondContact N-OD2 3.13Å; T113-D159 PolarHBondContact OG1-OD2 3.42Å
114D89.4Confident95.4Very high43 Ų4321.8 Ų21.823%0.2312%0.119CC..THydrogen-bonded Turntrans-12729.6-174.763.810.6000113S111 G116 A117 K118S111-D114 WeakPolarHBondContact CB-OD1 3.31Å; S111-D114 PolarHBondContact OG-OD1 3.36Å; S111-D114 PolarHBondContact OG-OD2 2.67Å; D114-G116 VanDerWaalsContact C-N 3.26Å; D114-G116 PolarHBondContact O-N 2.89Å; D114-A117 HydrophobicContact CB-CB 4.08Å; D114-A117 WeakPolarHBondContact O-CB 3.26Å; D114-A117 PolarHBondContact O-N 3.47Å; D114-A117 PolarHBondContact OD1-N 2.94Å; D114-K118 IonicContact OD2-NZ 3.85Å; D114-K118 PolarHBondContact OD2-NZ 3.18Å
115S87.9Confident95.4Very high55 Ų5526.1 Ų26.139%0.38513%0.134SC..THydrogen-bonded Turntrans55.340.1179.7-57.60000113.3K75K75-S115 PolarHBondContact NZ-O 3.25Å
116G89.6Confident95.3Very high0 Ų029 Ų290%015%0.146CC..SBendtrans69.835.1179.300000113.5S111 D114 K118 L133S111-G116 WeakPolarHBondContact O-CA 3.31Å; S111-G116 PolarHBondContact O-N 2.86Å; D114-G116 VanDerWaalsContact C-N 3.26Å; D114-G116 PolarHBondContact O-N 2.89Å; G116-K118 VanDerWaalsContact C-N 3.25Å; G116-K118 PolarHBondContact O-N 2.86Å; G116-L133 WeakPolarHBondContact O-CD1 3.32Å
117A93.7Very high95.2Very high26 Ų2629.7 Ų29.722%0.21515%0.15CC..  trans-76.1-14.1178.100000113D114 L133D114-A117 HydrophobicContact CB-CB 4.08Å; D114-A117 WeakPolarHBondContact O-CB 3.26Å; D114-A117 PolarHBondContact O-N 3.47Å; D114-A117 PolarHBondContact OD1-N 2.94Å; A117-L133 VanDerWaalsContact O-CB 3.29Å; A117-L133 WeakPolarHBondContact O-CB 3.35Å; A117-L133 WeakPolarHBondContact O-CG 3.36Å; A117-L133 PolarHBondContact O-N 2.83Å
118K95.4Very high95.1Very high58 Ų5829.6 Ų29.625%0.25215%0.15SC..EExtended strand (participates in β ladder)trans-119.8143.8171.8-56.9-177.6-162.874.90111.7S111 D114 G116 Y131 W155 I179S111-K118 WeakPolarHBondContact CB-O 3.11Å; S111-K118 PolarHBondContact N-O 2.96Å; D114-K118 IonicContact OD2-NZ 3.85Å; D114-K118 PolarHBondContact OD2-NZ 3.18Å; G116-K118 VanDerWaalsContact C-N 3.25Å; G116-K118 PolarHBondContact O-N 2.86Å; K118-Y131 VanDerWaalsContact CA-O 3.28Å; K118-Y131 WeakPolarHBondContact CA-O 3.24Å; K118-W155 HydrophobicContact CB-CZ2 4.1Å; K118-I179 HydrophobicContact CD-CD1 4.34Å
119L97.4Very high95Very high1 Ų129.6 Ų29.61%0.00515%0.15CC..EExtended strand (participates in β ladder)trans-116.7127.2177.317571000109.9A77 A85 V87 V108 L110 T121 V130 Y131 L133A77-L119 HydrophobicContact CB-CD1 3.77Å; A85-L119 HydrophobicContact CB-CD2 4.11Å; V87-L119 HydrophobicContact CG2-CD2 4.17Å; V108-L119 HydrophobicContact CB-CD1 4.22Å; L110-L119 HydrophobicContact CD2-CB 4.36Å; L110-L119 HydrophobicContact CD2-CD1 3.94Å; L110-L119 HydrophobicContact CG-CD1 4.49Å; L119-T121 HydrophobicContact CD1-CG2 4.3Å; L119-T121 HydrophobicContact CD2-CG2 3.79Å; L119-T121 HydrophobicContact CG-CG2 3.72Å; L119-V130 CarbonylContact O-C 3.11Å; L119-V130 WeakPolarHBondContact O-CA 3.36Å; L119-Y131 PolarHBondContact N-O 3.21Å; L119-Y131 PolarHBondContact O-N 2.93Å; L119-L133 HydrophobicContact CB-CD2 3.73Å; L119-L133 HydrophobicContact CB-CG 4.42Å
120L97.4Very high94.9Very high0 Ų029.3 Ų29.30%015%0.149CC..EExtended strand (participates in β ladder)trans-104.1135.3172.6-179.765000108.4V108 D109 I128 V130 L153 W155 A162V108-L120 CarbonylContact C-O 3.58Å; V108-L120 VanDerWaalsContact CA-O 3.28Å; V108-L120 WeakPolarHBondContact CA-O 3.49Å; D109-L120 PolarHBondContact N-O 3.47Å; D109-L120 PolarHBondContact O-N 2.83Å; L120-I128 HydrophobicContact CD1-CG2 3.63Å; L120-V130 HydrophobicContact CD1-CG2 3.79Å; L120-L153 HydrophobicContact CD1-CD1 4.45Å; L120-L153 HydrophobicContact CD1-CD2 3.96Å; L120-L153 HydrophobicContact CD1-CG 4.35Å; L120-L153 HydrophobicContact CD2-CD1 3.81Å; L120-L153 HydrophobicContact CD2-CD2 3.97Å; L120-L153 HydrophobicContact CD2-CG 3.52Å; L120-L153 HydrophobicContact CG-CD1 4.17Å; L120-L153 HydrophobicContact CG-CD2 3.46Å; L120-L153 VanDerWaalsContact CG-CD2 3.46Å; L120-L153 HydrophobicContact CG-CG 3.64Å; L120-W155 HydrophobicContact CB-CD2 4.37Å; L120-W155 HydrophobicContact CB-CZ2 3.75Å; L120-W155 HydrophobicContact CD2-CD2 4.1Å; L120-W155 HydrophobicContact CD2-CG 4.24Å; L120-A162 HydrophobicContact CD2-CB 3.7Å
121T98.4Very high94.9Very high0 Ų030 Ų300%015%0.151CC..EExtended strand (participates in β ladder)trans-138.4148.5-177.265.20000111A85 Q101 C107 V108 L119 I128 S129 Y131 L153A85-T121 HydrophobicContact CB-CG2 3.99Å; Q101-T121 PolarHBondContact NE2-OG1 2.86Å; C107-T121 WeakPolarHBondContact O-CA 3.48Å; V108-T121 HydrophobicContact CG1-CG2 4.18Å; L119-T121 HydrophobicContact CD1-CG2 4.3Å; L119-T121 HydrophobicContact CD2-CG2 3.79Å; L119-T121 HydrophobicContact CG-CG2 3.72Å; T121-I128 CarbonylContact O-C 3.58Å; T121-I128 VanDerWaalsContact O-CA 3.27Å; T121-I128 WeakPolarHBondContact O-CA 3.27Å; T121-S129 PolarHBondContact N-O 2.93Å; T121-S129 PolarHBondContact O-N 2.81Å; T121-S129 WeakPolarHBondContact OG1-CB 3.17Å; T121-S129 PolarHBondContact OG1-O 2.87Å; T121-Y131 HydrophobicContact CG2-CD2 4.26Å; T121-Y131 HydrophobicContact CG2-CE2 4.17Å; T121-L153 WeakPolarHBondContact O-CD2 3.26Å
122A98.4Very high94.9Very high0 Ų032.2 Ų32.20%016%0.163CC..EExtended strand (participates in β ladder)trans-130139.4163.800000110.7R106 C107 K127 I128 I150 L153R106-A122 PolarHBondContact N-O 3.13Å; C107-A122 HydrophobicContact CB-CB 4.25Å; C107-A122 PolarHBondContact N-O 2.9Å; C107-A122 VanDerWaalsContact N-O 3.12Å; C107-A122 PolarHBondContact O-N 2.88Å; A122-K127 VanDerWaalsContact CA-O 3.29Å; A122-K127 WeakPolarHBondContact CA-O 3.14Å; A122-I128 HydrophobicContact CB-CG1 4.25Å; A122-I150 HydrophobicContact CB-CB 3.98Å; A122-I150 HydrophobicContact CB-CD1 3.77Å; A122-I150 HydrophobicContact CB-CG1 4.48Å; A122-I150 HydrophobicContact CB-CG2 3.87Å; A122-L153 HydrophobicContact CB-CD2 3.74Å
123N98.2Very high95.1Very high1 Ų131 Ų311%0.00516%0.159CC..EExtended strand (participates in β ladder)trans-110.7172.6176.873.226.4000112.8Q101 D102 I104 W125 K126 K127Q101-N123 PolarHBondContact OE1-ND2 3.43Å; D102-N123 PolarHBondContact OD1-ND2 3.26Å; I104-N123 CarbonylContact O-C 3.59Å; I104-N123 WeakPolarHBondContact O-CA 3.26Å; I104-N123 WeakPolarHBondContact O-CB 3.4Å; N123-W125 PolarHBondContact O-N 3.14Å; N123-W125 VanDerWaalsContact OD1-CA 3.31Å; N123-W125 WeakPolarHBondContact OD1-CA 3.2Å; N123-W125 WeakPolarHBondContact OD1-CB 3.41Å; N123-W125 PolarHBondContact OD1-N 2.97Å; N123-K126 WeakPolarHBondContact O-CA 3.48Å; N123-K126 PolarHBondContact O-N 3.34Å; N123-K126 PolarHBondContact OD1-N 3.13Å; N123-K127 PolarHBondContact N-O 3.2Å; N123-K127 VanDerWaalsContact N-O 3.12Å; N123-K127 PolarHBondContact OD1-N 2.71Å
124N98.1Very high95.3Very high40 Ų4032.8 Ų32.821%0.21417%0.165CC..THydrogen-bonded Turntrans-72.3-6.1-179.9-9013.7000114H103 I104 R106H103-N124 WeakPolarHBondContact ND1-CB 3.48Å; I104-N124 HydrophobicContact CB-CB 4.23Å; I104-N124 PolarHBondContact O-N 3.19Å; R106-N124 WeakPolarHBondContact CB-OD1 3.45Å
125W97.7Very high95.5Very high124 Ų12434.2 Ų34.247%0.4718%0.179SC..THydrogen-bonded Turntrans-85.61.6162.5-74.90.3000112.9D102 H103 N123 K127D102-W125 HydrophobicContact CB-CE3 3.91Å; D102-W125 HydrophobicContact CB-CH2 4.15Å; D102-W125 HydrophobicContact CB-CZ3 3.51Å; D102-W125 WeakPolarHBondContact OD2-CZ3 3.33Å; H103-W125 HydrophobicContact CB-CD2 4.08Å; H103-W125 HydrophobicContact CB-CG 3.94Å; H103-W125 AromaticContact CD2-CD1 3.51Å; H103-W125 AromaticContact CD2-CE2 3.67Å; H103-W125 AromaticContact CD2-NE1 3.07Å; H103-W125 PolarHBondContact CD2-NE1 2.65Å; H103-W125 AromaticContact CG-CD1 3.66Å; H103-W125 AromaticContact CG-NE1 3.68Å; H103-W125 AromaticContact NE2-NE1 3.75Å; N123-W125 PolarHBondContact O-N 3.14Å; N123-W125 VanDerWaalsContact OD1-CA 3.31Å; N123-W125 WeakPolarHBondContact OD1-CA 3.2Å; N123-W125 WeakPolarHBondContact OD1-CB 3.41Å; N123-W125 PolarHBondContact OD1-N 2.97Å; W125-K127 PolarHBondContact O-N 2.61Å
126K97.3Very high95.6Very high60 Ų6033.2 Ų33.226%0.26117%0.171SC..  trans72.217173.1-45.2159.9-73.9172.20112.8N123 H146 K147 Q148 I150N123-K126 WeakPolarHBondContact O-CA 3.48Å; N123-K126 PolarHBondContact O-N 3.34Å; N123-K126 PolarHBondContact OD1-N 3.13Å; K126-H146 HydrophobicContact CB-CB 4.46Å; K126-H146 WeakPolarHBondContact CD-O 3.43Å; K126-K147 VanDerWaalsContact CD-C 3.42Å; K126-K147 WeakPolarHBondContact CD-O 3.5Å; K126-K147 PolarHBondContact NZ-O 2.73Å; K126-Q148 VanDerWaalsContact CD-O 3.29Å; K126-Q148 WeakPolarHBondContact CD-O 3.45Å; K126-Q148 VanDerWaalsContact CG-O 3.25Å; K126-Q148 WeakPolarHBondContact CG-O 3.45Å; K126-I150 HydrophobicContact CB-CD1 4.4Å
127K96.9Very high95.7Very high52 Ų5242.2 Ų42.223%0.22621%0.213CC..  trans-75127.7167.4-71.5177.3-177.9179.80108.9D102 A122 N123 W125 V142 E144D102-K127 IonicContact OD2-NZ 3.87Å; D102-K127 PolarHBondContact OD2-NZ 2.88Å; A122-K127 VanDerWaalsContact CA-O 3.29Å; A122-K127 WeakPolarHBondContact CA-O 3.14Å; N123-K127 PolarHBondContact N-O 3.2Å; N123-K127 VanDerWaalsContact N-O 3.12Å; N123-K127 PolarHBondContact OD1-N 2.71Å; W125-K127 PolarHBondContact O-N 2.61Å; K127-V142 HydrophobicContact CB-CG1 4.33Å; K127-V142 HydrophobicContact CG-CG1 4.47Å; K127-E144 HydrophobicContact CB-CG 4.44Å; K127-E144 WeakPolarHBondContact CE-OE1 3.45Å; K127-E144 HydrophobicContact CG-CG 3.78Å; K127-E144 WeakPolarHBondContact CG-OE1 3.49Å
128I97.1Very high95.6Very high1 Ų144.7 Ų44.71%0.00523%0.229CC..EExtended strand (participates in β ladder)trans-101.7125.7168.4-59.5171.7000107.1L120 T121 A122 V142 F143 I150 L153 W174L120-I128 HydrophobicContact CD1-CG2 3.63Å; T121-I128 CarbonylContact O-C 3.58Å; T121-I128 VanDerWaalsContact O-CA 3.27Å; T121-I128 WeakPolarHBondContact O-CA 3.27Å; A122-I128 HydrophobicContact CB-CG1 4.25Å; I128-V142 CarbonylContact O-C 3.59Å; I128-V142 VanDerWaalsContact O-CA 3.3Å; I128-V142 WeakPolarHBondContact O-CA 3.2Å; I128-F143 HydrophobicContact CB-CD1 4.49Å; I128-F143 HydrophobicContact CB-CD2 3.85Å; I128-F143 HydrophobicContact CB-CE1 4.22Å; I128-F143 HydrophobicContact CB-CE2 3.53Å; I128-F143 HydrophobicContact CB-CG 4.34Å; I128-F143 HydrophobicContact CB-CZ 3.75Å; I128-F143 HydrophobicContact CD1-CD2 4.07Å; I128-F143 HydrophobicContact CD1-CE2 3.57Å; I128-F143 HydrophobicContact CD1-CZ 4.4Å; I128-F143 HydrophobicContact CG1-CD2 4.47Å; I128-F143 HydrophobicContact CG1-CE2 4.13Å; I128-F143 HydrophobicContact CG2-CD1 4.5Å; I128-F143 HydrophobicContact CG2-CD2 4.25Å; I128-F143 HydrophobicContact CG2-CE1 3.77Å; I128-F143 HydrophobicContact CG2-CE2 3.46Å; I128-F143 VanDerWaalsContact CG2-CE2 3.46Å; I128-F143 HydrophobicContact CG2-CZ 3.19Å; I128-F143 PolarHBondContact N-O 2.8Å; I128-F143 PolarHBondContact O-N 2.91Å; I128-I150 HydrophobicContact CD1-CD1 3.9Å; I128-I150 HydrophobicContact CG1-CD1 3.61Å; I128-L153 HydrophobicContact CD1-CD1 4.2Å; I128-L153 HydrophobicContact CG2-CD1 4.16Å; I128-L153 HydrophobicContact CG2-CD2 3.92Å; I128-W174 HydrophobicContact CD1-CZ2 3.88Å
129S95.9Very high95.5Very high6 Ų644 Ų444%0.04223%0.23CC..EExtended strand (participates in β ladder)trans-126136.6-177.8-57.20000110.6T121 Y131 S141T121-S129 PolarHBondContact N-O 2.93Å; T121-S129 PolarHBondContact O-N 2.81Å; T121-S129 WeakPolarHBondContact OG1-CB 3.17Å; T121-S129 PolarHBondContact OG1-O 2.87Å; S129-Y131 VanDerWaalsContact CB-CE2 3.44Å; S129-S141 WeakPolarHBondContact CA-O 3.17Å
130V95.7Very high95.2Very high0 Ų046.4 Ų46.40%024%0.242CC..EExtended strand (participates in β ladder)trans-108.6127.8174.7-175.80000108.6L119 L120 P139 I140 S141 F143 W155 L176 I179L119-V130 CarbonylContact O-C 3.11Å; L119-V130 WeakPolarHBondContact O-CA 3.36Å; L120-V130 HydrophobicContact CD1-CG2 3.79Å; V130-P139 CarbonylContact O-C 3.57Å; V130-P139 VanDerWaalsContact O-CA 3.27Å; V130-P139 WeakPolarHBondContact O-CA 3.17Å; V130-P139 WeakPolarHBondContact O-CB 3.02Å; V130-I140 HydrophobicContact CG1-CD1 4.22Å; V130-I140 PolarHBondContact O-N 3.2Å; V130-S141 PolarHBondContact N-O 2.91Å; V130-S141 PolarHBondContact O-N 3.47Å; V130-F143 HydrophobicContact CG2-CE1 4.04Å; V130-W155 HydrophobicContact CG1-CH2 3.89Å; V130-W155 HydrophobicContact CG1-CZ2 4.11Å; V130-W155 HydrophobicContact CG2-CH2 4.5Å; V130-L176 HydrophobicContact CG2-CD1 4.21Å; V130-L176 HydrophobicContact CG2-CD2 4.29Å; V130-I179 HydrophobicContact CG1-CD1 4.22Å
131Y95.3Very high95Very high13 Ų1347 Ų475%0.05125%0.247CC..EExtended strand (participates in β ladder)trans-118.5140.2179.4-64.1-92.2000111V99 K118 L119 T121 S129 P139V99-Y131 HydrophobicContact CG1-CD1 4.08Å; V99-Y131 HydrophobicContact CG1-CE1 3.45Å; V99-Y131 VanDerWaalsContact CG1-CE1 3.45Å; V99-Y131 HydrophobicContact CG1-CE2 4.16Å; K118-Y131 VanDerWaalsContact CA-O 3.28Å; K118-Y131 WeakPolarHBondContact CA-O 3.24Å; L119-Y131 PolarHBondContact N-O 3.21Å; L119-Y131 PolarHBondContact O-N 2.93Å; T121-Y131 HydrophobicContact CG2-CD2 4.26Å; T121-Y131 HydrophobicContact CG2-CE2 4.17Å; S129-Y131 VanDerWaalsContact CB-CE2 3.44Å; Y131-P139 HydrophobicContact CD1-CB 4.08Å; Y131-P139 HydrophobicContact CE1-CB 3.73Å; Y131-P139 HydrophobicContact CE1-CG 4.22Å; Y131-P139 HydrophobicContact CE2-CB 4.4Å
132D94.2Very high94.8Very high47 Ų4750.5 Ų50.525%0.25127%0.268SS..EExtended strand (participates in β ladder)trans-85.3122.5162.6-168.9-26.5000107.6N134 S135 P136 I140D132-N134 PolarHBondContact O-N 3.32Å; D132-N134 WeakPolarHBondContact OD1-CB 3.11Å; D132-N134 PolarHBondContact OD1-N 3.13Å; D132-N134 PolarHBondContact OD1-ND2 2.83Å; D132-S135 CarbonylContact O-C 3.59Å; D132-S135 PolarHBondContact O-N 3.37Å; D132-S135 VanDerWaalsContact O-N 3.1Å; D132-P136 WeakPolarHBondContact O-CA 3.12Å; D132-I140 HydrophobicContact CB-CD1 3.74Å; D132-I140 HydrophobicContact CB-CG1 4.02Å
133L94.7Very high94.6Very high33 Ų3351.2 Ų51.217%0.17327%0.271CS..THydrogen-bonded Turntrans-71.9-15.5179.2-62.1-165.1000113.2V87 L97 L110 G116 A117 L119 S135V87-L133 HydrophobicContact CG1-CD1 4.1Å; V87-L133 HydrophobicContact CG2-CD1 4.07Å; V87-L133 HydrophobicContact CG2-CD2 4.08Å; L97-L133 HydrophobicContact CD2-CD2 3.62Å; L110-L133 HydrophobicContact CD2-CD1 4.24Å; G116-L133 WeakPolarHBondContact O-CD1 3.32Å; A117-L133 VanDerWaalsContact O-CB 3.29Å; A117-L133 WeakPolarHBondContact O-CB 3.35Å; A117-L133 WeakPolarHBondContact O-CG 3.36Å; A117-L133 PolarHBondContact O-N 2.83Å; L119-L133 HydrophobicContact CB-CD2 3.73Å; L119-L133 HydrophobicContact CB-CG 4.42Å; L133-S135 VanDerWaalsContact C-N 3.33Å
134N93Very high94.5Very high128 Ų12856.6 Ų56.668%0.68430%0.296SS*.THydrogen-bonded Turntrans-80.9-15.8170.9-55.2-65.9000112.4D132D132-N134 PolarHBondContact O-N 3.32Å; D132-N134 WeakPolarHBondContact OD1-CB 3.11Å; D132-N134 PolarHBondContact OD1-N 3.13Å; D132-N134 PolarHBondContact OD1-ND2 2.83Å
135S92.6Very high94.3Very high74 Ų7456.2 Ų56.252%0.51730%0.301SS..SBendtrans-146.166.3179.2-65.40000110.6D132 L133 E137D132-S135 CarbonylContact O-C 3.59Å; D132-S135 PolarHBondContact O-N 3.37Å; D132-S135 VanDerWaalsContact O-N 3.1Å; L133-S135 VanDerWaalsContact C-N 3.33Å; S135-E137 VanDerWaalsContact C-N 3.28Å; S135-E137 PolarHBondContact O-N 3.44Å
136P90.7Very high94.3Very high34 Ų3450.7 Ų50.722%0.22128%0.281CS..THydrogen-bonded Turntrans-82.90.7-165.733.8-37.2000114.7L97 V99 D132 S138L97-P136 HydrophobicContact CD1-CB 3.68Å; L97-P136 HydrophobicContact CD1-CG 3.48Å; L97-P136 VanDerWaalsContact CD1-CG 3.48Å; L97-P136 HydrophobicContact CD2-CB 3.43Å; L97-P136 VanDerWaalsContact CD2-CB 3.43Å; L97-P136 HydrophobicContact CD2-CG 4Å; L97-P136 HydrophobicContact CG-CB 4.17Å; L97-P136 HydrophobicContact CG-CG 4.38Å; V99-P136 HydrophobicContact CG2-CB 4.48Å; D132-P136 WeakPolarHBondContact O-CA 3.12Å; P136-S138 PolarHBondContact O-N 2.89Å
137E90.9Very high94.3Very high188 Ų18855.3 Ų55.388%0.87930%0.301SS*.THydrogen-bonded Turntrans-60.4-32.3-174.6-62.5167.1169.600112.4S135S135-E137 VanDerWaalsContact C-N 3.28Å; S135-E137 PolarHBondContact O-N 3.44Å
138S91.7Very high94.4Very high78 Ų7858 Ų5855%0.54531%0.314SS..SBendtrans-142.4149.7176.1640000110.8P136P136-S138 PolarHBondContact O-N 2.89Å
139P93.3Very high94.4Very high43 Ų4360.1 Ų60.128%0.27933%0.325SS..  trans-66138.2174.127.1-32.7000110.5V130 Y131 S141 V142V130-P139 CarbonylContact O-C 3.57Å; V130-P139 VanDerWaalsContact O-CA 3.27Å; V130-P139 WeakPolarHBondContact O-CA 3.17Å; V130-P139 WeakPolarHBondContact O-CB 3.02Å; Y131-P139 HydrophobicContact CD1-CB 4.08Å; Y131-P139 HydrophobicContact CE1-CB 3.73Å; Y131-P139 HydrophobicContact CE1-CG 4.22Å; Y131-P139 HydrophobicContact CE2-CB 4.4Å; P139-S141 PolarHBondContact O-N 3.23Å; P139-V142 HydrophobicContact CB-CG2 3.63Å; P139-V142 HydrophobicContact CG-CG2 3.26Å
140I92.6Very high94.5Very high52 Ų5259.9 Ų59.927%0.26732%0.323SS..SBendtrans-59.1-42.5170.3-50174.6000109.5V130 D132 I179 L180V130-I140 HydrophobicContact CG1-CD1 4.22Å; V130-I140 PolarHBondContact O-N 3.2Å; D132-I140 HydrophobicContact CB-CD1 3.74Å; D132-I140 HydrophobicContact CB-CG1 4.02Å; I140-I179 HydrophobicContact CD1-CD1 4.07Å; I140-I179 HydrophobicContact CG2-CB 4.18Å; I140-I179 HydrophobicContact CG2-CD1 4.24Å; I140-I179 HydrophobicContact CG2-CG1 4.34Å; I140-L180 HydrophobicContact CG2-CD2 4.28Å
141S92.7Very high94.7Very high13 Ų1361.9 Ų61.99%0.09133%0.331CS..EExtended strand (participates in β ladder)trans-146.2142.7-177.9-162.80000110.6S129 V130 P139 A185S129-S141 WeakPolarHBondContact CA-O 3.17Å; V130-S141 PolarHBondContact N-O 2.91Å; V130-S141 PolarHBondContact O-N 3.47Å; P139-S141 PolarHBondContact O-N 3.23Å; S141-A185 WeakPolarHBondContact OG-CB 3.4Å
142V93.6Very high94.8Very high74 Ų7462.6 Ų62.645%0.44833%0.334SS..EExtended strand (participates in β ladder)trans-132.8129.9172.6-174.60000108K127 I128 P139K127-V142 HydrophobicContact CB-CG1 4.33Å; K127-V142 HydrophobicContact CG-CG1 4.47Å; I128-V142 CarbonylContact O-C 3.59Å; I128-V142 VanDerWaalsContact O-CA 3.3Å; I128-V142 WeakPolarHBondContact O-CA 3.2Å; P139-V142 HydrophobicContact CB-CG2 3.63Å; P139-V142 HydrophobicContact CG-CG2 3.26Å
143F94.4Very high94.9Very high15 Ų1560.4 Ų60.47%0.06632%0.322CS..EExtended strand (participates in β ladder)trans-144.8157.9-179.553.6-84.2000111.3I128 V130 W174 L176 A185I128-F143 HydrophobicContact CB-CD1 4.49Å; I128-F143 HydrophobicContact CB-CD2 3.85Å; I128-F143 HydrophobicContact CB-CE1 4.22Å; I128-F143 HydrophobicContact CB-CE2 3.53Å; I128-F143 HydrophobicContact CB-CG 4.34Å; I128-F143 HydrophobicContact CB-CZ 3.75Å; I128-F143 HydrophobicContact CD1-CD2 4.07Å; I128-F143 HydrophobicContact CD1-CE2 3.57Å; I128-F143 HydrophobicContact CD1-CZ 4.4Å; I128-F143 HydrophobicContact CG1-CD2 4.47Å; I128-F143 HydrophobicContact CG1-CE2 4.13Å; I128-F143 HydrophobicContact CG2-CD1 4.5Å; I128-F143 HydrophobicContact CG2-CD2 4.25Å; I128-F143 HydrophobicContact CG2-CE1 3.77Å; I128-F143 HydrophobicContact CG2-CE2 3.46Å; I128-F143 VanDerWaalsContact CG2-CE2 3.46Å; I128-F143 HydrophobicContact CG2-CZ 3.19Å; I128-F143 PolarHBondContact N-O 2.8Å; I128-F143 PolarHBondContact O-N 2.91Å; V130-F143 HydrophobicContact CG2-CE1 4.04Å; F143-W174 AromaticContact CD2-CD2 3.8Å; F143-W174 HydrophobicContact CD2-CD2 3.8Å; F143-W174 AromaticContact CD2-CE3 3.52Å; F143-W174 HydrophobicContact CD2-CE3 3.52Å; F143-W174 HydrophobicContact CD2-CG 4.31Å; F143-W174 HydrophobicContact CD2-CH2 4.44Å; F143-W174 AromaticContact CD2-CZ3 3.87Å; F143-W174 HydrophobicContact CD2-CZ3 3.87Å; F143-W174 HydrophobicContact CE2-CB 3.9Å; F143-W174 AromaticContact CE2-CD2 3.49Å; F143-W174 HydrophobicContact CE2-CD2 3.49Å; F143-W174 VanDerWaalsContact CE2-CD2 3.49Å; F143-W174 AromaticContact CE2-CE3 3.72Å; F143-W174 HydrophobicContact CE2-CE3 3.72Å; F143-W174 AromaticContact CE2-CG 3.55Å; F143-W174 HydrophobicContact CE2-CG 3.55Å; F143-W174 HydrophobicContact CE2-CZ3 4.4Å; F143-W174 HydrophobicContact CZ-CB 4.26Å; F143-W174 HydrophobicContact CZ-CG 4.3Å; F143-L176 HydrophobicContact CE1-CD2 3.64Å; F143-L176 HydrophobicContact CZ-CD2 3.78Å; F143-A185 HydrophobicContact CB-CB 4.19Å; F143-A185 HydrophobicContact CD1-CB 3.24Å; F143-A185 HydrophobicContact CE1-CB 3.6Å; F143-A185 HydrophobicContact CG-CB 3.76Å; F143-A185 HydrophobicContact CZ-CB 4.37Å
144E95.3Very high95Very high114 Ų11460.3 Ų60.353%0.53332%0.321SS..  trans-138.7164-174.3-67.9-179.5-154.600110K127K127-E144 HydrophobicContact CB-CG 4.44Å; K127-E144 WeakPolarHBondContact CE-OE1 3.45Å; K127-E144 HydrophobicContact CG-CG 3.78Å; K127-E144 WeakPolarHBondContact CG-OE1 3.49Å
145G94.6Very high95Very high31 Ų3154.4 Ų54.432%0.3229%0.29SS..  trans171-25169.400000114.3R172G145-R172 VanDerWaalsContact C-CZ 3.46Å; G145-R172 PolarHBondContact O-NH1 3.32Å; G145-R172 PolarHBondContact O-NH2 3.12Å
146H97.7Very high94.9Very high8 Ų851.2 Ų51.24%0.03727%0.267CS..  trans-65.5149.2172.7-80.2-67.3000111.9K126 I150 S164 S166 D168 T170 R172K126-H146 HydrophobicContact CB-CB 4.46Å; K126-H146 WeakPolarHBondContact CD-O 3.43Å; H146-I150 HydrophobicContact CB-CD1 4.42Å; H146-I150 HydrophobicContact CB-CG1 4.07Å; H146-S164 PolarHBondContact CD2-OG 3.13Å; H146-S164 PolarHBondContact NE2-OG 3.12Å; H146-S166 VanDerWaalsContact CE1-CB 3.48Å; H146-S166 WeakPolarHBondContact CE1-CB 3.3Å; H146-S166 WeakPolarHBondContact ND1-CB 3.34Å; H146-D168 VanDerWaalsContact CA-OD2 3.26Å; H146-D168 WeakPolarHBondContact CA-OD2 3.21Å; H146-D168 IonicContact CE1-OD1 3.64Å; H146-D168 IonicContact CG-OD2 3.95Å; H146-D168 IonicContact ND1-OD1 3.64Å; H146-D168 PolarHBondContact ND1-OD1 2.78Å; H146-D168 IonicContact ND1-OD2 2.72Å; H146-D168 PolarHBondContact ND1-OD2 2.8Å; H146-T170 PolarHBondContact CE1-OG1 3.3Å; H146-T170 PolarHBondContact ND1-OG1 2.98Å; H146-R172 VanDerWaalsContact CE1-CD 3.5Å; H146-R172 WeakPolarHBondContact CE1-CD 3.44Å
147K97.8Very high94.7Very high158 Ų15850.4 Ų50.469%0.68726%0.264SS*.SBendtrans-95.9-25-178.6-62.7-179.5-177.4171.90112.8K126 D168K126-K147 VanDerWaalsContact CD-C 3.42Å; K126-K147 WeakPolarHBondContact CD-O 3.5Å; K126-K147 PolarHBondContact NZ-O 2.73Å; K147-D168 HydrophobicContact CB-CB 3.98Å; K147-D168 PolarHBondContact N-OD2 3Å
148Q98.2Very high94.5Very high107 Ų10747 Ų4750%0.525%0.249SC..SBendtrans-127.8-179.3179.1-62.7-67.4-900110.8K126 I150 S166 E167 D168K126-Q148 VanDerWaalsContact CD-O 3.29Å; K126-Q148 WeakPolarHBondContact CD-O 3.45Å; K126-Q148 VanDerWaalsContact CG-O 3.25Å; K126-Q148 WeakPolarHBondContact CG-O 3.45Å; Q148-I150 PolarHBondContact O-N 2.99Å; Q148-S166 PolarHBondContact O-OG 3.32Å; Q148-E167 HydrophobicContact CB-CB 3.9Å; Q148-D168 HydrophobicContact CB-CB 3.9Å; Q148-D168 HydrophobicContact CG-CB 3.96Å
149I98Very high94.4Very high47 Ų4744.2 Ų44.224%0.24123%0.228CC..  trans-52133.5-178-63.9173.9000110.8R106 S166 E167R106-I149 HydrophobicContact CG-CG2 3.99Å; I149-S166 VanDerWaalsContact O-CA 3.24Å; I149-S166 WeakPolarHBondContact O-CA 3.34Å; I149-S166 WeakPolarHBondContact O-CB 3.43Å; I149-S166 PolarHBondContact O-OG 3.39Å; I149-E167 HydrophobicContact CB-CG 4.45Å; I149-E167 PolarHBondContact O-N 3.15Å
150I98.5Very high94.2Very high0 Ų046.5 Ų46.50%023%0.233CC..EExtended strand (participates in β ladder)trans-80.5126.7171.6-62.2170.7000107.5R106 C107 A122 K126 I128 H146 Q148 R152 I165R106-I150 WeakPolarHBondContact CG-O 3.5Å; C107-I150 PolarHBondContact SG-O 3.27Å; C107-I150 VanDerWaalsContact SG-O 3.42Å; A122-I150 HydrophobicContact CB-CB 3.98Å; A122-I150 HydrophobicContact CB-CD1 3.77Å; A122-I150 HydrophobicContact CB-CG1 4.48Å; A122-I150 HydrophobicContact CB-CG2 3.87Å; K126-I150 HydrophobicContact CB-CD1 4.4Å; I128-I150 HydrophobicContact CD1-CD1 3.9Å; I128-I150 HydrophobicContact CG1-CD1 3.61Å; H146-I150 HydrophobicContact CB-CD1 4.42Å; H146-I150 HydrophobicContact CB-CG1 4.07Å; Q148-I150 PolarHBondContact O-N 2.99Å; I150-R152 WeakPolarHBondContact CG2-O 3.48Å; I150-I165 CarbonylContact C-O 3.53Å; I150-I165 WeakPolarHBondContact CA-O 3.2Å; I150-I165 WeakPolarHBondContact CG2-O 3.33Å
151R98Very high94.1Very high43 Ų4344.7 Ų44.716%0.16222%0.224CC..EExtended strand (participates in β ladder)trans-98.4-31.7-173.1-70.1-63.8-64.2-88.8-14.6113.6C107 I165 E167 N198C107-R151 PolarHBondContact SG-O 2.9Å; C107-R151 VanDerWaalsContact SG-O 3.4Å; R151-I165 HydrophobicContact CB-CD1 4.21Å; R151-I165 HydrophobicContact CB-CG1 4.26Å; R151-I165 PolarHBondContact N-O 3.18Å; R151-E167 WeakPolarHBondContact CD-OE1 3.31Å; R151-E167 HydrophobicContact CG-CG 3.72Å; R151-E167 IonicContact CZ-OE1 3.57Å; R151-E167 IonicContact NH1-OE1 3.87Å; R151-E167 PolarHBondContact NH1-OE1 2.89Å; R151-N198 PolarHBondContact NH1-OD1 2.94Å; R151-N198 PolarHBondContact NH2-OD1 3.43Å
152R97.8Very high94.1Very high28 Ų2844 Ų4411%0.10622%0.219CC..EExtended strand (participates in β ladder)trans-146.7147.1173.3-167.970.464.3-173-1.9108.7D21 I150 L154 S164 I165 D199 I200D21-R152 VanDerWaalsContact CG-NH1 3.25Å; D21-R152 IonicContact OD1-CZ 3.7Å; D21-R152 IonicContact OD1-NH1 3.47Å; D21-R152 PolarHBondContact OD1-NH1 3.45Å; D21-R152 IonicContact OD1-NH2 3Å; D21-R152 PolarHBondContact OD1-NH2 3.33Å; D21-R152 IonicContact OD2-NH1 3.99Å; D21-R152 PolarHBondContact OD2-NH1 2.97Å; D21-R152 VanDerWaalsContact OD2-NH1 3.12Å; I150-R152 WeakPolarHBondContact CG2-O 3.48Å; R152-L154 HydrophobicContact CG-CD1 4.03Å; R152-L154 HydrophobicContact CG-CD2 3.96Å; R152-L154 HydrophobicContact CG-CG 3.81Å; R152-S164 WeakPolarHBondContact O-CA 3.46Å; R152-I165 HydrophobicContact CB-CD1 3.74Å; R152-I165 HydrophobicContact CB-CG1 3.56Å; R152-I165 PolarHBondContact O-N 3.16Å; R152-D199 IonicContact CZ-OD1 3.59Å; R152-D199 IonicContact NE-OD1 3.85Å; R152-D199 PolarHBondContact NE-OD1 2.64Å; R152-D199 IonicContact NH2-OD1 2.93Å; R152-D199 PolarHBondContact NH2-OD1 3.19Å; R152-I200 HydrophobicContact CB-CG2 4.18Å; R152-I200 HydrophobicContact CG-CG2 4.17Å
153L97.5Very high94.1Very high1 Ų140.5 Ų40.51%0.00520%0.198CC..EExtended strand (participates in β ladder)trans-141.2126.2176.4-179.864.7000106.7C107 L120 T121 A122 I128 A162 L163C107-L153 HydrophobicContact CB-CB 3.79Å; L120-L153 HydrophobicContact CD1-CD1 4.45Å; L120-L153 HydrophobicContact CD1-CD2 3.96Å; L120-L153 HydrophobicContact CD1-CG 4.35Å; L120-L153 HydrophobicContact CD2-CD1 3.81Å; L120-L153 HydrophobicContact CD2-CD2 3.97Å; L120-L153 HydrophobicContact CD2-CG 3.52Å; L120-L153 HydrophobicContact CG-CD1 4.17Å; L120-L153 HydrophobicContact CG-CD2 3.46Å; L120-L153 VanDerWaalsContact CG-CD2 3.46Å; L120-L153 HydrophobicContact CG-CG 3.64Å; T121-L153 WeakPolarHBondContact O-CD2 3.26Å; A122-L153 HydrophobicContact CB-CD2 3.74Å; I128-L153 HydrophobicContact CD1-CD1 4.2Å; I128-L153 HydrophobicContact CG2-CD1 4.16Å; I128-L153 HydrophobicContact CG2-CD2 3.92Å; L153-A162 HydrophobicContact CD1-CB 4.39Å; L153-L163 CarbonylContact C-O 3.57Å; L153-L163 WeakPolarHBondContact CA-O 3.44Å
154L95.5Very high94.3Very high30 Ų3039.8 Ų39.816%0.15720%0.195CC..EExtended strand (participates in β ladder)trans-135.3139.2-173.4-58.9170.9000110.1D109 R152 A162 L163 I200 F202D109-L154 WeakPolarHBondContact OD2-CA 3.42Å; R152-L154 HydrophobicContact CG-CD1 4.03Å; R152-L154 HydrophobicContact CG-CD2 3.96Å; R152-L154 HydrophobicContact CG-CG 3.81Å; L154-A162 CarbonylContact O-C 3.4Å; L154-A162 VanDerWaalsContact O-CA 3.32Å; L154-A162 WeakPolarHBondContact O-CA 3.26Å; L154-L163 PolarHBondContact N-O 3.24Å; L154-L163 PolarHBondContact O-N 2.53Å; L154-I200 HydrophobicContact CD1-CG2 4.15Å; L154-F202 HydrophobicContact CB-CE1 3.84Å; L154-F202 HydrophobicContact CB-CZ 3.71Å; L154-F202 HydrophobicContact CD1-CD1 4.02Å; L154-F202 HydrophobicContact CD1-CE1 3.33Å; L154-F202 HydrophobicContact CD1-CZ 3.77Å; L154-F202 HydrophobicContact CG-CE1 4.19Å; L154-F202 HydrophobicContact CG-CZ 4.29Å
155W93.4Very high94.4Very high5 Ų534.4 Ų34.42%0.01917%0.17CC..EExtended strand (participates in β ladder)trans-70140.2161.2-72.5106.1000110.2D109 K118 L120 V130 D159 L176 F202D109-W155 PolarHBondContact O-NE1 2.91Å; D109-W155 PolarHBondContact OD2-N 3.46Å; K118-W155 HydrophobicContact CB-CZ2 4.1Å; L120-W155 HydrophobicContact CB-CD2 4.37Å; L120-W155 HydrophobicContact CB-CZ2 3.75Å; L120-W155 HydrophobicContact CD2-CD2 4.1Å; L120-W155 HydrophobicContact CD2-CG 4.24Å; V130-W155 HydrophobicContact CG1-CH2 3.89Å; V130-W155 HydrophobicContact CG1-CZ2 4.11Å; V130-W155 HydrophobicContact CG2-CH2 4.5Å; W155-D159 VanDerWaalsContact CB-OD1 3.32Å; W155-D159 WeakPolarHBondContact CB-OD1 3.5Å; W155-D159 HydrophobicContact CD2-CB 4.25Å; W155-D159 HydrophobicContact CE3-CB 3.8Å; W155-D159 HydrophobicContact CZ3-CB 4.22Å; W155-D159 WeakPolarHBondContact CZ3-O 3.48Å; W155-L176 HydrophobicContact CE3-CD1 4Å; W155-L176 HydrophobicContact CH2-CD1 3.75Å; W155-L176 HydrophobicContact CZ3-CB 4.24Å; W155-L176 HydrophobicContact CZ3-CD1 3.3Å; W155-L176 HydrophobicContact CZ3-CG 4.41Å; W155-F202 WeakPolarHBondContact O-CZ 3.45Å
156C90.1Very high94.6Very high7 Ų732.9 Ų32.95%0.04715%0.154CC..EExtended strand (participates in β ladder)trans-149.8168.1176.157.70000111.6D159 K160 L161 F202 W228C156-D159 PolarHBondContact O-N 3.31Å; C156-K160 PolarHBondContact O-N 3.35Å; C156-L161 PolarHBondContact N-O 2.96Å; C156-L161 WeakPolarHBondContact O-CB 3.43Å; C156-L161 PolarHBondContact O-N 2.96Å; C156-L161 VanDerWaalsContact O-N 3.07Å; C156-L161 VanDerWaalsContact O-O 3.13Å; C156-F202 HydrophobicContact CB-CE1 4.4Å; C156-F202 HydrophobicContact CB-CZ 4.01Å; C156-W228 HydrophobicContact CB-CH2 3.94Å; C156-W228 HydrophobicContact CB-CZ2 3.9Å
157G87Confident94.6Very high16 Ų1635.7 Ų35.717%0.16517%0.167CC..THydrogen-bonded Turntrans58.151.1-179.700000113D159 K160G157-D159 PolarHBondContact O-N 2.86Å; G157-K160 WeakPolarHBondContact O-CB 3.13Å; G157-K160 WeakPolarHBondContact O-CD 3.24Å; G157-K160 WeakPolarHBondContact O-CG 3.33Å; G157-K160 PolarHBondContact O-N 2.68Å
158E86.7Confident94.6Very high117 Ų11729.2 Ų29.255%0.54714%0.14SC..THydrogen-bonded Turntrans57.943.4-176.6-53.2-177.914300113.6T113 K160T113-E158 HydrophobicContact CG2-CB 4.01Å; E158-K160 PolarHBondContact O-N 2.8Å; E158-K160 IonicContact OE2-NZ 3.5Å; E158-K160 PolarHBondContact OE2-NZ 3.42Å
159D88.9Confident94.6Very high19 Ų1927.9 Ų27.910%0.10213%0.133CC..THydrogen-bonded Turntrans58.915.2-176.8-48.3-45.3000114.6S111 K112 T113 W155 C156 G157 L161S111-D159 VanDerWaalsContact OG-CG 3.25Å; S111-D159 PolarHBondContact OG-OD2 2.9Å; K112-D159 PolarHBondContact N-OD1 2.86Å; K112-D159 PolarHBondContact N-OD2 3.49Å; T113-D159 WeakPolarHBondContact CA-OD2 3.34Å; T113-D159 WeakPolarHBondContact CB-OD2 3.45Å; T113-D159 WeakPolarHBondContact CG2-OD2 3.33Å; T113-D159 PolarHBondContact N-OD2 3.13Å; T113-D159 PolarHBondContact OG1-OD2 3.42Å; W155-D159 VanDerWaalsContact CB-OD1 3.32Å; W155-D159 WeakPolarHBondContact CB-OD1 3.5Å; W155-D159 HydrophobicContact CD2-CB 4.25Å; W155-D159 HydrophobicContact CE3-CB 3.8Å; W155-D159 HydrophobicContact CZ3-CB 4.22Å; W155-D159 WeakPolarHBondContact CZ3-O 3.48Å; C156-D159 PolarHBondContact O-N 3.31Å; G157-D159 PolarHBondContact O-N 2.86Å; D159-L161 VanDerWaalsContact C-N 3.34Å
160K89.1Confident94.6Very high92 Ų9226.2 Ų26.240%0.413%0.125SC..THydrogen-bonded Turntrans-81.2-18.9173.8-65.7166.7-176.3155.30112.1C156 G157 E158 L176 R177C156-K160 PolarHBondContact O-N 3.35Å; G157-K160 WeakPolarHBondContact O-CB 3.13Å; G157-K160 WeakPolarHBondContact O-CD 3.24Å; G157-K160 WeakPolarHBondContact O-CG 3.33Å; G157-K160 PolarHBondContact O-N 2.68Å; E158-K160 PolarHBondContact O-N 2.8Å; E158-K160 IonicContact OE2-NZ 3.5Å; E158-K160 PolarHBondContact OE2-NZ 3.42Å; K160-L176 CarbonylContact O-C 3.42Å; K160-L176 WeakPolarHBondContact O-CA 3.26Å; K160-L176 WeakPolarHBondContact O-CB 3.3Å; K160-L176 PolarHBondContact O-N 3.42Å; K160-R177 HydrophobicContact CB-CG 3.61Å; K160-R177 HydrophobicContact CD-CG 4.5Å; K160-R177 HydrophobicContact CG-CG 4Å; K160-R177 PolarHBondContact O-N 3.29Å
161L90.8Very high94.4Very high13 Ų1326.2 Ų26.27%0.06813%0.125CC..EExtended strand (participates in β ladder)trans-132.1157.3-174.1-56.5172.9000110.1C156 D159 L173 W174 D175 I188 W228C156-L161 PolarHBondContact N-O 2.96Å; C156-L161 WeakPolarHBondContact O-CB 3.43Å; C156-L161 PolarHBondContact O-N 2.96Å; C156-L161 VanDerWaalsContact O-N 3.07Å; C156-L161 VanDerWaalsContact O-O 3.13Å; D159-L161 VanDerWaalsContact C-N 3.34Å; L161-L173 HydrophobicContact CB-CD1 4.13Å; L161-L173 HydrophobicContact CD1-CD1 4.33Å; L161-L173 HydrophobicContact CD1-CD2 4.19Å; L161-W174 VanDerWaalsContact CA-O 3.29Å; L161-W174 WeakPolarHBondContact CA-O 3.45Å; L161-D175 HydrophobicContact CD2-CB 4.45Å; L161-I188 HydrophobicContact CD2-CD1 3.82Å; L161-W228 HydrophobicContact CD1-CE3 3.56Å; L161-W228 HydrophobicContact CD1-CZ3 3.76Å
162A93.2Very high94.2Very high0 Ų025.5 Ų25.50%012%0.122CC..EExtended strand (participates in β ladder)trans-122.2142.2164.300000110.2L120 L153 L154 L173 W174 L176L120-A162 HydrophobicContact CD2-CB 3.7Å; L153-A162 HydrophobicContact CD1-CB 4.39Å; L154-A162 CarbonylContact O-C 3.4Å; L154-A162 VanDerWaalsContact O-CA 3.32Å; L154-A162 WeakPolarHBondContact O-CA 3.26Å; A162-L173 WeakPolarHBondContact O-CA 3.38Å; A162-L173 WeakPolarHBondContact O-CD1 3.47Å; A162-W174 HydrophobicContact CB-CB 4.34Å; A162-W174 PolarHBondContact N-O 2.92Å; A162-W174 PolarHBondContact O-N 2.73Å; A162-L176 HydrophobicContact CB-CD1 3.5Å; A162-L176 HydrophobicContact CB-CG 4.27Å
163L94.5Very high94Very high0 Ų024.1 Ų24.10%012%0.117CC..EExtended strand (participates in β ladder)trans-113.8131.9172.5-176.5142.8000109.6L153 L154 I165 I171 R172 L173 I200 F226L153-L163 CarbonylContact C-O 3.57Å; L153-L163 WeakPolarHBondContact CA-O 3.44Å; L154-L163 PolarHBondContact N-O 3.24Å; L154-L163 PolarHBondContact O-N 2.53Å; L163-I165 HydrophobicContact CD2-CG2 4.36Å; L163-I171 HydrophobicContact CD1-CG2 4.17Å; L163-I171 HydrophobicContact CD2-CG2 4.26Å; L163-I171 HydrophobicContact CG-CG2 4.22Å; L163-R172 WeakPolarHBondContact CA-O 3.21Å; L163-L173 HydrophobicContact CB-CD1 4.15Å; L163-L173 HydrophobicContact CD1-CD1 4.47Å; L163-I200 HydrophobicContact CD1-CD1 4.27Å; L163-I200 HydrophobicContact CD2-CD1 3.67Å; L163-I200 HydrophobicContact CD2-CG1 4.39Å; L163-I200 HydrophobicContact CD2-CG2 3.63Å; L163-F226 HydrophobicContact CD1-CE1 3.97Å; L163-F226 HydrophobicContact CD1-CE2 4.42Å; L163-F226 HydrophobicContact CD1-CZ 3.82Å
164S97.3Very high93.8Very high0 Ų024.4 Ų24.40%012%0.118CC..EExtended strand (participates in β ladder)trans-129.2149.6176.765.50000112.1H146 R152 I171 R172 W174H146-S164 PolarHBondContact CD2-OG 3.13Å; H146-S164 PolarHBondContact NE2-OG 3.12Å; R152-S164 WeakPolarHBondContact O-CA 3.46Å; S164-I171 CarbonylContact O-C 3.55Å; S164-I171 WeakPolarHBondContact O-CA 3.22Å; S164-R172 PolarHBondContact N-O 3.4Å; S164-R172 PolarHBondContact O-N 3.42Å; S164-W174 PolarHBondContact OG-NE1 3.28Å
165I97.9Very high93.6Very high0 Ų023.7 Ų23.70%011%0.114CC..EExtended strand (participates in β ladder)trans-128.6153.2171.958160.6000110.4I150 R151 R152 L163 T170 I171 V197 D199 I200I150-I165 CarbonylContact C-O 3.53Å; I150-I165 WeakPolarHBondContact CA-O 3.2Å; I150-I165 WeakPolarHBondContact CG2-O 3.33Å; R151-I165 HydrophobicContact CB-CD1 4.21Å; R151-I165 HydrophobicContact CB-CG1 4.26Å; R151-I165 PolarHBondContact N-O 3.18Å; R152-I165 HydrophobicContact CB-CD1 3.74Å; R152-I165 HydrophobicContact CB-CG1 3.56Å; R152-I165 PolarHBondContact O-N 3.16Å; L163-I165 HydrophobicContact CD2-CG2 4.36Å; I165-T170 WeakPolarHBondContact CA-O 3.47Å; I165-I171 HydrophobicContact CG2-CB 4.16Å; I165-I171 HydrophobicContact CG2-CG1 3.89Å; I165-I171 HydrophobicContact CG2-CG2 3.88Å; I165-V197 HydrophobicContact CB-CB 3.98Å; I165-V197 HydrophobicContact CB-CG1 3.83Å; I165-V197 HydrophobicContact CD1-CB 4.27Å; I165-V197 HydrophobicContact CD1-CG1 3.72Å; I165-V197 HydrophobicContact CG1-CG1 4.37Å; I165-V197 HydrophobicContact CG2-CG1 3.92Å; I165-D199 VanDerWaalsContact CD1-CA 3.47Å; I165-I200 HydrophobicContact CB-CG2 4.4Å; I165-I200 HydrophobicContact CD1-CB 4.07Å; I165-I200 HydrophobicContact CD1-CG2 3.8Å; I165-I200 HydrophobicContact CG1-CG2 3.9Å; I165-I200 HydrophobicContact CG2-CB 4Å; I165-I200 HydrophobicContact CG2-CD1 4.29Å; I165-I200 HydrophobicContact CG2-CG2 3.61Å
166S98.3Very high93.5Very high0 Ų023.7 Ų23.70%012%0.115CC..EExtended strand (participates in β ladder)trans-145.4159.4-174.4173.90000113.1H146 Q148 I149 D168 K169 T170 V197H146-S166 VanDerWaalsContact CE1-CB 3.48Å; H146-S166 WeakPolarHBondContact CE1-CB 3.3Å; H146-S166 WeakPolarHBondContact ND1-CB 3.34Å; Q148-S166 PolarHBondContact O-OG 3.32Å; I149-S166 VanDerWaalsContact O-CA 3.24Å; I149-S166 WeakPolarHBondContact O-CA 3.34Å; I149-S166 WeakPolarHBondContact O-CB 3.43Å; I149-S166 PolarHBondContact O-OG 3.39Å; S166-D168 VanDerWaalsContact CB-OD1 3.23Å; S166-D168 WeakPolarHBondContact CB-OD1 3.45Å; S166-D168 PolarHBondContact O-N 3.04Å; S166-D168 VanDerWaalsContact O-N 3.16Å; S166-D168 PolarHBondContact OG-N 2.97Å; S166-D168 VanDerWaalsContact OG-N 3.12Å; S166-D168 PolarHBondContact OG-OD1 3.33Å; S166-K169 PolarHBondContact O-N 2.9Å; S166-K169 VanDerWaalsContact O-N 3.15Å; S166-T170 PolarHBondContact N-O 3.06Å; S166-T170 VanDerWaalsContact N-O 3.15Å; S166-V197 PolarHBondContact O-N 3.38Å
167E98.1Very high93.4Very high66 Ų6627.7 Ų27.731%0.30813%0.129SC..THydrogen-bonded Turntrans-64-9.7168.6-60.8-175.2172.200112.9Q148 I149 R151 K169 P196Q148-E167 HydrophobicContact CB-CB 3.9Å; I149-E167 HydrophobicContact CB-CG 4.45Å; I149-E167 PolarHBondContact O-N 3.15Å; R151-E167 WeakPolarHBondContact CD-OE1 3.31Å; R151-E167 HydrophobicContact CG-CG 3.72Å; R151-E167 IonicContact CZ-OE1 3.57Å; R151-E167 IonicContact NH1-OE1 3.87Å; R151-E167 PolarHBondContact NH1-OE1 2.89Å; E167-K169 PolarHBondContact O-N 2.85Å; E167-P196 HydrophobicContact CB-CB 4.45Å
168D98.1Very high93.2Very high22 Ų2231 Ų3112%0.11814%0.143CC..THydrogen-bonded Turntrans-75.88.5170.974.64.8000113.3H146 K147 Q148 S166 T170 R172H146-D168 VanDerWaalsContact CA-OD2 3.26Å; H146-D168 WeakPolarHBondContact CA-OD2 3.21Å; H146-D168 IonicContact CE1-OD1 3.64Å; H146-D168 IonicContact CG-OD2 3.95Å; H146-D168 IonicContact ND1-OD1 3.64Å; H146-D168 PolarHBondContact ND1-OD1 2.78Å; H146-D168 IonicContact ND1-OD2 2.72Å; H146-D168 PolarHBondContact ND1-OD2 2.8Å; K147-D168 HydrophobicContact CB-CB 3.98Å; K147-D168 PolarHBondContact N-OD2 3Å; Q148-D168 HydrophobicContact CB-CB 3.9Å; Q148-D168 HydrophobicContact CG-CB 3.96Å; S166-D168 VanDerWaalsContact CB-OD1 3.23Å; S166-D168 WeakPolarHBondContact CB-OD1 3.45Å; S166-D168 PolarHBondContact O-N 3.04Å; S166-D168 VanDerWaalsContact O-N 3.16Å; S166-D168 PolarHBondContact OG-N 2.97Å; S166-D168 VanDerWaalsContact OG-N 3.12Å; S166-D168 PolarHBondContact OG-OD1 3.33Å; D168-T170 VanDerWaalsContact C-N 3.27Å; D168-T170 PolarHBondContact O-N 2.92Å; D168-T170 WeakPolarHBondContact OD1-CB 3.19Å; D168-T170 PolarHBondContact OD1-N 3.14Å; D168-T170 PolarHBondContact OD1-OG1 3.02Å; D168-T170 PolarHBondContact OD2-OG1 2.77Å; D168-R172 IonicContact OD2-NH2 3.48Å
169K97.8Very high93Very high79 Ų7926.2 Ų26.234%0.34312%0.121SC..SBendtrans70.318.2178.4-40.4-178.2174.4-166.90113.9S166 E167 L193 S194S166-K169 PolarHBondContact O-N 2.9Å; S166-K169 VanDerWaalsContact O-N 3.15Å; E167-K169 PolarHBondContact O-N 2.85Å; K169-L193 WeakPolarHBondContact CB-O 3.28Å; K169-L193 PolarHBondContact O-N 3.28Å; K169-S194 WeakPolarHBondContact CD-O 3.12Å; K169-S194 PolarHBondContact NZ-O 3Å
170T97.2Very high92.3Very high13 Ų1332.9 Ų32.98%0.0816%0.156CC..EExtended strand (participates in β ladder)trans-113.4142.6179.970.10000113.5H146 I165 S166 D168 R172 K191 E192H146-T170 PolarHBondContact CE1-OG1 3.3Å; H146-T170 PolarHBondContact ND1-OG1 2.98Å; I165-T170 WeakPolarHBondContact CA-O 3.47Å; S166-T170 PolarHBondContact N-O 3.06Å; S166-T170 VanDerWaalsContact N-O 3.15Å; D168-T170 VanDerWaalsContact C-N 3.27Å; D168-T170 PolarHBondContact O-N 2.92Å; D168-T170 WeakPolarHBondContact OD1-CB 3.19Å; D168-T170 PolarHBondContact OD1-N 3.14Å; D168-T170 PolarHBondContact OD1-OG1 3.02Å; D168-T170 PolarHBondContact OD2-OG1 2.77Å; T170-R172 PolarHBondContact OG1-NE 3.07Å; T170-K191 CarbonylContact C-O 3.56Å; T170-K191 VanDerWaalsContact CA-O 3.26Å; T170-K191 WeakPolarHBondContact CA-O 3.23Å; T170-E192 HydrophobicContact CG2-CB 4.45Å
171I95.3Very high91.6Very high0 Ų034.3 Ų34.30%016%0.162CC..EExtended strand (participates in β ladder)trans-99.6135.3158.8-46.3-178.6000106.5L163 S164 I165 W189 S190 K191 L193 I200 V215 Y224L163-I171 HydrophobicContact CD1-CG2 4.17Å; L163-I171 HydrophobicContact CD2-CG2 4.26Å; L163-I171 HydrophobicContact CG-CG2 4.22Å; S164-I171 CarbonylContact O-C 3.55Å; S164-I171 WeakPolarHBondContact O-CA 3.22Å; I165-I171 HydrophobicContact CG2-CB 4.16Å; I165-I171 HydrophobicContact CG2-CG1 3.89Å; I165-I171 HydrophobicContact CG2-CG2 3.88Å; I171-W189 HydrophobicContact CB-CH2 4.42Å; I171-W189 HydrophobicContact CB-CZ3 3.99Å; I171-W189 HydrophobicContact CG2-CH2 4.47Å; I171-W189 HydrophobicContact CG2-CZ3 3.8Å; I171-S190 CarbonylContact O-C 3.54Å; I171-S190 VanDerWaalsContact O-CA 3.26Å; I171-S190 WeakPolarHBondContact O-CA 3.26Å; I171-K191 PolarHBondContact N-O 2.98Å; I171-K191 PolarHBondContact O-N 3.16Å; I171-L193 HydrophobicContact CD1-CD1 4.1Å; I171-L193 HydrophobicContact CG1-CD1 4.23Å; I171-I200 HydrophobicContact CD1-CD1 4.31Å; I171-I200 HydrophobicContact CG2-CD1 4.24Å; I171-V215 HydrophobicContact CD1-CG1 4.19Å; I171-V215 HydrophobicContact CD1-CG2 3.84Å; I171-Y224 HydrophobicContact CD1-CE2 4.31Å
172R94.4Very high89.8Confident27 Ų2739.9 Ų39.910%0.10220%0.199CC..EExtended strand (participates in β ladder)trans-133145.9178.7-65.8-177.3-175.9-153.914.2111.3G145 H146 L163 S164 D168 T170 W174 Q187 W189G145-R172 VanDerWaalsContact C-CZ 3.46Å; G145-R172 PolarHBondContact O-NH1 3.32Å; G145-R172 PolarHBondContact O-NH2 3.12Å; H146-R172 VanDerWaalsContact CE1-CD 3.5Å; H146-R172 WeakPolarHBondContact CE1-CD 3.44Å; L163-R172 WeakPolarHBondContact CA-O 3.21Å; S164-R172 PolarHBondContact N-O 3.4Å; S164-R172 PolarHBondContact O-N 3.42Å; D168-R172 IonicContact OD2-NH2 3.48Å; T170-R172 PolarHBondContact OG1-NE 3.07Å; R172-W174 HydrophobicContact CB-CZ2 3.85Å; R172-W174 HydrophobicContact CG-CZ2 4.35Å; R172-Q187 VanDerWaalsContact CD-OE1 3.24Å; R172-W189 WeakPolarHBondContact CA-O 3.45Å
173L93.5Very high88.3Confident0 Ų044.4 Ų44.40%024%0.236CC..EExtended strand (participates in β ladder)trans-117.2134.4172.8-168.871.2000109.1L161 A162 L163 Q187 I188 W189 W228 L233L161-L173 HydrophobicContact CB-CD1 4.13Å; L161-L173 HydrophobicContact CD1-CD1 4.33Å; L161-L173 HydrophobicContact CD1-CD2 4.19Å; A162-L173 WeakPolarHBondContact O-CA 3.38Å; A162-L173 WeakPolarHBondContact O-CD1 3.47Å; L163-L173 HydrophobicContact CB-CD1 4.15Å; L163-L173 HydrophobicContact CD1-CD1 4.47Å; L173-Q187 WeakPolarHBondContact O-CA 3.5Å; L173-I188 HydrophobicContact CB-CG1 4.09Å; L173-I188 HydrophobicContact CD2-CD1 3.62Å; L173-I188 HydrophobicContact CD2-CG1 3.96Å; L173-I188 HydrophobicContact CG-CD1 3.93Å; L173-I188 HydrophobicContact CG-CG1 3.95Å; L173-I188 WeakPolarHBondContact O-CG1 3.25Å; L173-I188 PolarHBondContact O-N 3.12Å; L173-W189 HydrophobicContact CB-CB 4.08Å; L173-W189 HydrophobicContact CB-CE3 4.25Å; L173-W189 PolarHBondContact N-O 3.31Å; L173-W189 PolarHBondContact O-N 3.32Å; L173-W228 HydrophobicContact CD1-CH2 4.22Å; L173-W228 HydrophobicContact CD1-CZ3 3.87Å; L173-W228 HydrophobicContact CD2-CZ3 4.04Å; L173-L233 HydrophobicContact CD2-CD1 3.39Å; L173-L233 HydrophobicContact CD2-CG 3.81Å
174W92.9Very high87.2Confident6 Ų645 Ų452%0.02324%0.241CC..EExtended strand (participates in β ladder)trans-120.4134.8-175.5-46.291.1000109.3I128 F143 L161 A162 S164 R172 H186 Q187I128-W174 HydrophobicContact CD1-CZ2 3.88Å; F143-W174 AromaticContact CD2-CD2 3.8Å; F143-W174 HydrophobicContact CD2-CD2 3.8Å; F143-W174 AromaticContact CD2-CE3 3.52Å; F143-W174 HydrophobicContact CD2-CE3 3.52Å; F143-W174 HydrophobicContact CD2-CG 4.31Å; F143-W174 HydrophobicContact CD2-CH2 4.44Å; F143-W174 AromaticContact CD2-CZ3 3.87Å; F143-W174 HydrophobicContact CD2-CZ3 3.87Å; F143-W174 HydrophobicContact CE2-CB 3.9Å; F143-W174 AromaticContact CE2-CD2 3.49Å; F143-W174 HydrophobicContact CE2-CD2 3.49Å; F143-W174 VanDerWaalsContact CE2-CD2 3.49Å; F143-W174 AromaticContact CE2-CE3 3.72Å; F143-W174 HydrophobicContact CE2-CE3 3.72Å; F143-W174 AromaticContact CE2-CG 3.55Å; F143-W174 HydrophobicContact CE2-CG 3.55Å; F143-W174 HydrophobicContact CE2-CZ3 4.4Å; F143-W174 HydrophobicContact CZ-CB 4.26Å; F143-W174 HydrophobicContact CZ-CG 4.3Å; L161-W174 VanDerWaalsContact CA-O 3.29Å; L161-W174 WeakPolarHBondContact CA-O 3.45Å; A162-W174 HydrophobicContact CB-CB 4.34Å; A162-W174 PolarHBondContact N-O 2.92Å; A162-W174 PolarHBondContact O-N 2.73Å; S164-W174 PolarHBondContact OG-NE1 3.28Å; R172-W174 HydrophobicContact CB-CZ2 3.85Å; R172-W174 HydrophobicContact CG-CZ2 4.35Å; W174-H186 WeakPolarHBondContact CA-O 3.33Å; W174-Q187 HydrophobicContact CE3-CB 3.85Å; W174-Q187 HydrophobicContact CH2-CB 4.47Å; W174-Q187 HydrophobicContact CZ3-CB 3.77Å; W174-Q187 HydrophobicContact CZ3-CG 4.48Å
175D90.9Very high86.4Confident15 Ų1545.6 Ų45.68%0.0825%0.246CC..EExtended strand (participates in β ladder)trans-83.8124.5173.4-174.1-3000110.4L161 R177 A185 H186 I188L161-D175 HydrophobicContact CD2-CB 4.45Å; D175-R177 VanDerWaalsContact CG-NH2 3.33Å; D175-R177 WeakPolarHBondContact OD1-CB 3.44Å; D175-R177 WeakPolarHBondContact OD1-CG 3.26Å; D175-R177 IonicContact OD1-CZ 2.69Å; D175-R177 PolarHBondContact OD1-N 3.48Å; D175-R177 IonicContact OD1-NE 2.74Å; D175-R177 PolarHBondContact OD1-NE 2.53Å; D175-R177 IonicContact OD1-NH2 3.21Å; D175-R177 IonicContact OD2-CZ 3Å; D175-R177 IonicContact OD2-NE 2.77Å; D175-R177 PolarHBondContact OD2-NE 3.07Å; D175-R177 IonicContact OD2-NH2 3.35Å; D175-R177 PolarHBondContact OD2-NH2 2.92Å; D175-A185 WeakPolarHBondContact O-CA 3.4Å; D175-H186 PolarHBondContact N-O 3.44Å; D175-H186 IonicContact OD2-CE1 2.9Å; D175-I188 HydrophobicContact CB-CD1 4.45Å; D175-I188 HydrophobicContact CB-CG2 3.71Å
176L91.3Very high85.9Confident5 Ų550 Ų503%0.02627%0.266CS..  trans-120.612.2-179.6-60.1-177.1000113.1V130 F143 W155 K160 A162 D178 I179 A185V130-L176 HydrophobicContact CG2-CD1 4.21Å; V130-L176 HydrophobicContact CG2-CD2 4.29Å; F143-L176 HydrophobicContact CE1-CD2 3.64Å; F143-L176 HydrophobicContact CZ-CD2 3.78Å; W155-L176 HydrophobicContact CE3-CD1 4Å; W155-L176 HydrophobicContact CH2-CD1 3.75Å; W155-L176 HydrophobicContact CZ3-CB 4.24Å; W155-L176 HydrophobicContact CZ3-CD1 3.3Å; W155-L176 HydrophobicContact CZ3-CG 4.41Å; K160-L176 CarbonylContact O-C 3.42Å; K160-L176 WeakPolarHBondContact O-CA 3.26Å; K160-L176 WeakPolarHBondContact O-CB 3.3Å; K160-L176 PolarHBondContact O-N 3.42Å; A162-L176 HydrophobicContact CB-CD1 3.5Å; A162-L176 HydrophobicContact CB-CG 4.27Å; L176-D178 VanDerWaalsContact C-N 3.31Å; L176-D178 PolarHBondContact O-N 3Å; L176-I179 HydrophobicContact CB-CG2 3.76Å; L176-I179 HydrophobicContact CD2-CG2 3.81Å; L176-I179 HydrophobicContact CG-CG2 4.36Å; L176-I179 WeakPolarHBondContact O-CG2 3.33Å; L176-A185 HydrophobicContact CD2-CB 3.67Å
177R87.8Confident85.5Confident92 Ų9253.7 Ų53.735%0.34728%0.283SS..THydrogen-bonded Turntrans-63.7-37.8-177.7-70.8172-73.7-162.1-3.3113.3K160 D175 S231K160-R177 HydrophobicContact CB-CG 3.61Å; K160-R177 HydrophobicContact CD-CG 4.5Å; K160-R177 HydrophobicContact CG-CG 4Å; K160-R177 PolarHBondContact O-N 3.29Å; D175-R177 VanDerWaalsContact CG-NH2 3.33Å; D175-R177 WeakPolarHBondContact OD1-CB 3.44Å; D175-R177 WeakPolarHBondContact OD1-CG 3.26Å; D175-R177 IonicContact OD1-CZ 2.69Å; D175-R177 PolarHBondContact OD1-N 3.48Å; D175-R177 IonicContact OD1-NE 2.74Å; D175-R177 PolarHBondContact OD1-NE 2.53Å; D175-R177 IonicContact OD1-NH2 3.21Å; D175-R177 IonicContact OD2-CZ 3Å; D175-R177 IonicContact OD2-NE 2.77Å; D175-R177 PolarHBondContact OD2-NE 3.07Å; D175-R177 IonicContact OD2-NH2 3.35Å; D175-R177 PolarHBondContact OD2-NH2 2.92Å; R177-S231 PolarHBondContact NH1-OG 3.42Å; R177-S231 VanDerWaalsContact NH1-OG 3.12Å; R177-S231 PolarHBondContact NH2-O 2.96Å
178D84.1Confident85.1Confident85 Ų8552.2 Ų52.246%0.45528%0.278SS..THydrogen-bonded Turntrans-102.419.4-172.7-95.3-5.9000112.8L176 L180 K181 A184L176-D178 VanDerWaalsContact C-N 3.31Å; L176-D178 PolarHBondContact O-N 3Å; D178-L180 PolarHBondContact O-N 3.34Å; D178-K181 HydrophobicContact CB-CD 4.26Å; D178-K181 PolarHBondContact O-N 2.79Å; D178-K181 IonicContact OD1-NZ 3.44Å; D178-K181 IonicContact OD2-NZ 2.9Å; D178-K181 PolarHBondContact OD2-NZ 3.32Å; D178-A184 HydrophobicContact CB-CB 3.88Å; D178-A184 WeakPolarHBondContact O-CB 3.18Å
179I80.9Confident84.7Confident17 Ų1752.8 Ų52.89%0.08728%0.278CS..THydrogen-bonded Turntrans-49.1-21.9-169.649.7168.9000116.2K118 V130 I140 L176 K181K118-I179 HydrophobicContact CD-CD1 4.34Å; V130-I179 HydrophobicContact CG1-CD1 4.22Å; I140-I179 HydrophobicContact CD1-CD1 4.07Å; I140-I179 HydrophobicContact CG2-CB 4.18Å; I140-I179 HydrophobicContact CG2-CD1 4.24Å; I140-I179 HydrophobicContact CG2-CG1 4.34Å; L176-I179 HydrophobicContact CB-CG2 3.76Å; L176-I179 HydrophobicContact CD2-CG2 3.81Å; L176-I179 HydrophobicContact CG-CG2 4.36Å; L176-I179 WeakPolarHBondContact O-CG2 3.33Å; I179-K181 PolarHBondContact O-N 3.32Å
180L75.2Confident84.4Confident159 Ų15951.4 Ų51.483%0.83228%0.278SS*.THydrogen-bonded Turntrans-69.8-14.9174.3-61.6177.7000113.8I140 D178I140-L180 HydrophobicContact CG2-CD2 4.28Å; D178-L180 PolarHBondContact O-N 3.34Å
181K73.3Confident84.2Confident122 Ų12254.9 Ų54.953%0.5329%0.292SS..SBendtrans-92.6140.5176.4-60.4174.7-171.4160.80110.3D178 I179 A183 A184D178-K181 HydrophobicContact CB-CD 4.26Å; D178-K181 PolarHBondContact O-N 2.79Å; D178-K181 IonicContact OD1-NZ 3.44Å; D178-K181 IonicContact OD2-NZ 2.9Å; D178-K181 PolarHBondContact OD2-NZ 3.32Å; I179-K181 PolarHBondContact O-N 3.32Å; K181-A183 PolarHBondContact O-N 3.34Å; K181-A184 HydrophobicContact CB-CB 4.17Å; K181-A184 WeakPolarHBondContact O-CB 3.48Å; K181-A184 PolarHBondContact O-N 3.12Å; K181-A184 VanDerWaalsContact O-N 3.12Å
182P53.6Low84.2Confident129 Ų12961.9 Ų61.984%0.83833%0.325SS*.THydrogen-bonded Turntrans-55.8134.4169.9-20.230.6000110.6A184P182-A184 VanDerWaalsContact C-N 3.26Å; P182-A184 PolarHBondContact O-N 3.01Å
183A61.9Low84.2Confident96 Ų9661.3 Ų61.379%0.79332%0.324SS*.THydrogen-bonded Turntrans62.520.4-176.100000116K181 A185K181-A183 PolarHBondContact O-N 3.34Å; A183-A185 PolarHBondContact O-N 2.83Å
184A70.4Confident84.2Confident12 Ų1264.3 Ų64.310%0.09935%0.345CS..  trans-64.7-38.617800000114.1D178 K181 P182 H186D178-A184 HydrophobicContact CB-CB 3.88Å; D178-A184 WeakPolarHBondContact O-CB 3.18Å; K181-A184 HydrophobicContact CB-CB 4.17Å; K181-A184 WeakPolarHBondContact O-CB 3.48Å; K181-A184 PolarHBondContact O-N 3.12Å; K181-A184 VanDerWaalsContact O-N 3.12Å; P182-A184 VanDerWaalsContact C-N 3.26Å; P182-A184 PolarHBondContact O-N 3.01Å; A184-H186 PolarHBondContact O-N 2.98Å; A184-H186 PolarHBondContact O-ND1 3.25Å
185A82.6Confident84.4Confident12 Ų1266.9 Ų66.910%0.09936%0.359CS..  trans-75.5112.917900000110.2S141 F143 D175 L176 A183S141-A185 WeakPolarHBondContact OG-CB 3.4Å; F143-A185 HydrophobicContact CB-CB 4.19Å; F143-A185 HydrophobicContact CD1-CB 3.24Å; F143-A185 HydrophobicContact CE1-CB 3.6Å; F143-A185 HydrophobicContact CG-CB 3.76Å; F143-A185 HydrophobicContact CZ-CB 4.37Å; D175-A185 WeakPolarHBondContact O-CA 3.4Å; L176-A185 HydrophobicContact CD2-CB 3.67Å; A183-A185 PolarHBondContact O-N 2.83Å
186H86.1Confident84.7Confident92 Ų9268.5 Ų68.543%0.42637%0.371SS..EExtended strand (participates in β ladder)trans-139.8153.1178.164.5-76000110.6W174 D175 A184 I188W174-H186 WeakPolarHBondContact CA-O 3.33Å; D175-H186 PolarHBondContact N-O 3.44Å; D175-H186 IonicContact OD2-CE1 2.9Å; A184-H186 PolarHBondContact O-N 2.98Å; A184-H186 PolarHBondContact O-ND1 3.25Å; H186-I188 PolarHBondContact O-N 3.2Å
187Q89.7Confident85Confident78 Ų7868.3 Ų68.336%0.36437%0.369SS..EExtended strand (participates in β ladder)trans-70.8125.1176.1-173.9-169.2-68.200109.5R172 L173 W174 W189R172-Q187 VanDerWaalsContact CD-OE1 3.24Å; L173-Q187 WeakPolarHBondContact O-CA 3.5Å; W174-Q187 HydrophobicContact CE3-CB 3.85Å; W174-Q187 HydrophobicContact CH2-CB 4.47Å; W174-Q187 HydrophobicContact CZ3-CB 3.77Å; W174-Q187 HydrophobicContact CZ3-CG 4.48Å; Q187-W189 WeakPolarHBondContact CG-O 3.03Å
188I89.8Confident85.5Confident36 Ų3664.9 Ų64.919%0.18536%0.358CS..EExtended strand (participates in β ladder)trans-103.7-23.3176.256.6169.9000112.8L161 L173 D175 H186L161-I188 HydrophobicContact CD2-CD1 3.82Å; L173-I188 HydrophobicContact CB-CG1 4.09Å; L173-I188 HydrophobicContact CD2-CD1 3.62Å; L173-I188 HydrophobicContact CD2-CG1 3.96Å; L173-I188 HydrophobicContact CG-CD1 3.93Å; L173-I188 HydrophobicContact CG-CG1 3.95Å; L173-I188 WeakPolarHBondContact O-CG1 3.25Å; L173-I188 PolarHBondContact O-N 3.12Å; D175-I188 HydrophobicContact CB-CD1 4.45Å; D175-I188 HydrophobicContact CB-CG2 3.71Å; H186-I188 PolarHBondContact O-N 3.2Å
189W90.6Very high86.2Confident33 Ų3360.9 Ų60.913%0.12534%0.336CS..EExtended strand (participates in β ladder)trans-151.7152.8178.9178.190.4000112I171 R172 L173 Q187 K191 F226 L233 P237I171-W189 HydrophobicContact CB-CH2 4.42Å; I171-W189 HydrophobicContact CB-CZ3 3.99Å; I171-W189 HydrophobicContact CG2-CH2 4.47Å; I171-W189 HydrophobicContact CG2-CZ3 3.8Å; R172-W189 WeakPolarHBondContact CA-O 3.45Å; L173-W189 HydrophobicContact CB-CB 4.08Å; L173-W189 HydrophobicContact CB-CE3 4.25Å; L173-W189 PolarHBondContact N-O 3.31Å; L173-W189 PolarHBondContact O-N 3.32Å; Q187-W189 WeakPolarHBondContact CG-O 3.03Å; W189-K191 HydrophobicContact CH2-CB 3.3Å; W189-K191 HydrophobicContact CH2-CG 4.29Å; W189-K191 HydrophobicContact CZ2-CB 3.5Å; W189-K191 VanDerWaalsContact CZ2-CB 3.5Å; W189-K191 HydrophobicContact CZ2-CG 4.37Å; W189-K191 HydrophobicContact CZ3-CB 4.03Å; W189-F226 HydrophobicContact CE3-CE1 4.46Å; W189-F226 HydrophobicContact CH2-CE1 4.21Å; W189-F226 HydrophobicContact CH2-CZ 4.25Å; W189-F226 HydrophobicContact CZ3-CE1 4.01Å; W189-F226 HydrophobicContact CZ3-CZ 4.23Å; W189-L233 HydrophobicContact CB-CD1 3.91Å; W189-L233 HydrophobicContact CD2-CD1 4.13Å; W189-L233 HydrophobicContact CG-CD1 3.82Å; W189-P237 HydrophobicContact CH2-CG 4.09Å; W189-P237 HydrophobicContact CZ2-CG 3.7Å
190S91.8Very high86.9Confident50 Ų5060.1 Ų60.135%0.3533%0.333SS..EExtended strand (participates in β ladder)trans-149.7143.6175.6170.90000111.3I171I171-S190 CarbonylContact O-C 3.54Å; I171-S190 VanDerWaalsContact O-CA 3.26Å; I171-S190 WeakPolarHBondContact O-CA 3.26Å
191K92.3Very high87.8Confident87 Ų8754 Ų5438%0.37830%0.3SS..EExtended strand (participates in β ladder)trans-128.5124.1169179.768.3172.7-171.30110.2T170 I171 W189 L193T170-K191 CarbonylContact C-O 3.56Å; T170-K191 VanDerWaalsContact CA-O 3.26Å; T170-K191 WeakPolarHBondContact CA-O 3.23Å; I171-K191 PolarHBondContact N-O 2.98Å; I171-K191 PolarHBondContact O-N 3.16Å; W189-K191 HydrophobicContact CH2-CB 3.3Å; W189-K191 HydrophobicContact CH2-CG 4.29Å; W189-K191 HydrophobicContact CZ2-CB 3.5Å; W189-K191 VanDerWaalsContact CZ2-CB 3.5Å; W189-K191 HydrophobicContact CZ2-CG 4.37Å; W189-K191 HydrophobicContact CZ3-CB 4.03Å; K191-L193 HydrophobicContact CG-CD2 3.87Å
192E94.5Very high88.4Confident146 Ų14649.3 Ų49.368%0.68228%0.279SS*.EExtended strand (participates in β ladder)trans-88.9136.3169.3-171.8172.5174.700110.4T170T170-E192 HydrophobicContact CG2-CB 4.45Å
193L94.7Very high89.4Confident15 Ų1545.1 Ų45.18%0.07925%0.248CC..  trans-115.7167.9179.5-59-176.4000111K169 I171 K191 D195 V197 V215 C217 Y224K169-L193 WeakPolarHBondContact CB-O 3.28Å; K169-L193 PolarHBondContact O-N 3.28Å; I171-L193 HydrophobicContact CD1-CD1 4.1Å; I171-L193 HydrophobicContact CG1-CD1 4.23Å; K191-L193 HydrophobicContact CG-CD2 3.87Å; L193-D195 VanDerWaalsContact C-N 3.29Å; L193-D195 PolarHBondContact O-N 3.45Å; L193-V197 HydrophobicContact CD1-CG2 3.8Å; L193-V215 HydrophobicContact CD1-CG1 4.15Å; L193-C217 HydrophobicContact CD1-CB 4.08Å; L193-Y224 VanDerWaalsContact CD2-OH 3.23Å; L193-Y224 WeakPolarHBondContact CD2-OH 3.38Å
194S93.8Very high89.5Confident63 Ų6345.3 Ų45.344%0.44124%0.235SC..SBendtrans-67.2-31.1-179.155.20000113.1K169 K242K169-S194 WeakPolarHBondContact CD-O 3.12Å; K169-S194 PolarHBondContact NZ-O 3Å; S194-K242 PolarHBondContact OG-NZ 3.25Å
195D97Very high88.9Confident61 Ų6145.8 Ų45.833%0.32624%0.238SC..SBendtrans-135.8161.1-168.3-61.2-77000111.5L193 V197 C217L193-D195 VanDerWaalsContact C-N 3.29Å; L193-D195 PolarHBondContact O-N 3.45Å; D195-V197 PolarHBondContact O-N 3Å; D195-C217 PolarHBondContact O-SG 3.42Å
196P97.5Very high87.5Confident49 Ų4954 Ų5432%0.31827%0.267SS..  trans-51.8139.1173.3-29.638.4000112.2E167 C217 G218E167-P196 HydrophobicContact CB-CB 4.45Å; P196-C217 WeakPolarHBondContact O-CA 3.24Å; P196-G218 PolarHBondContact O-N 3Å
197V98.2Very high86.3Confident0 Ų055.5 Ų55.50%028%0.278CS..EExtended strand (participates in β ladder)trans-93.9115.9-179.8-162.20000108.9I165 S166 L193 D195 V215I165-V197 HydrophobicContact CB-CB 3.98Å; I165-V197 HydrophobicContact CB-CG1 3.83Å; I165-V197 HydrophobicContact CD1-CB 4.27Å; I165-V197 HydrophobicContact CD1-CG1 3.72Å; I165-V197 HydrophobicContact CG1-CG1 4.37Å; I165-V197 HydrophobicContact CG2-CG1 3.92Å; S166-V197 PolarHBondContact O-N 3.38Å; L193-V197 HydrophobicContact CD1-CG2 3.8Å; D195-V197 PolarHBondContact O-N 3Å; V197-V215 HydrophobicContact CG1-CG1 3.46Å; V197-V215 VanDerWaalsContact CG1-CG1 3.46Å
198N98Very high85.4Confident21 Ų2156.9 Ų56.911%0.11229%0.285CS..EExtended strand (participates in β ladder)trans-91.6-36-172.3-75.3-39.1000113R151 A216 V249R151-N198 PolarHBondContact NH1-OD1 2.94Å; R151-N198 PolarHBondContact NH2-OD1 3.43Å; N198-A216 HydrophobicContact CB-CB 4.49Å; N198-A216 PolarHBondContact N-O 2.84Å; N198-V249 WeakPolarHBondContact CB-O 3.23Å; N198-V249 PolarHBondContact ND2-O 3.18Å
199D98Very high84.9Confident0 Ų058.5 Ų58.50%029%0.294CS..EExtended strand (participates in β ladder)trans-154.4150.8-178.9-157.320.7000110.4R152 I165 A216 S251 V252 R295R152-D199 IonicContact CZ-OD1 3.59Å; R152-D199 IonicContact NE-OD1 3.85Å; R152-D199 PolarHBondContact NE-OD1 2.64Å; R152-D199 IonicContact NH2-OD1 2.93Å; R152-D199 PolarHBondContact NH2-OD1 3.19Å; I165-D199 VanDerWaalsContact CD1-CA 3.47Å; D199-A216 HydrophobicContact CB-CB 4.12Å; D199-A216 PolarHBondContact O-N 3.46Å; D199-S251 WeakPolarHBondContact OD2-CA 3.48Å; D199-S251 WeakPolarHBondContact OD2-CB 3.46Å; D199-S251 PolarHBondContact OD2-OG 3.31Å; D199-V252 PolarHBondContact OD2-N 2.86Å; D199-R295 IonicContact OD1-CZ 3.24Å; D199-R295 IonicContact OD1-NH2 3.89Å; D199-R295 PolarHBondContact OD1-NH2 3.2Å; D199-R295 IonicContact OD2-CZ 2.74Å; D199-R295 IonicContact OD2-NH1 2.93Å; D199-R295 PolarHBondContact OD2-NH1 3.04Å; D199-R295 IonicContact OD2-NH2 3.3Å; D199-R295 PolarHBondContact OD2-NH2 2.83Å
200I96.5Very high84.6Confident1 Ų161.4 Ų61.41%0.00531%0.309CS..EExtended strand (participates in β ladder)trans-141.7141.4168.9-171.6167.8000107.6R152 L154 L163 I165 I171 A213 V214 V215R152-I200 HydrophobicContact CB-CG2 4.18Å; R152-I200 HydrophobicContact CG-CG2 4.17Å; L154-I200 HydrophobicContact CD1-CG2 4.15Å; L163-I200 HydrophobicContact CD1-CD1 4.27Å; L163-I200 HydrophobicContact CD2-CD1 3.67Å; L163-I200 HydrophobicContact CD2-CG1 4.39Å; L163-I200 HydrophobicContact CD2-CG2 3.63Å; I165-I200 HydrophobicContact CB-CG2 4.4Å; I165-I200 HydrophobicContact CD1-CB 4.07Å; I165-I200 HydrophobicContact CD1-CG2 3.8Å; I165-I200 HydrophobicContact CG1-CG2 3.9Å; I165-I200 HydrophobicContact CG2-CB 4Å; I165-I200 HydrophobicContact CG2-CD1 4.29Å; I165-I200 HydrophobicContact CG2-CG2 3.61Å; I171-I200 HydrophobicContact CD1-CD1 4.31Å; I171-I200 HydrophobicContact CG2-CD1 4.24Å; I200-A213 HydrophobicContact CD1-CB 4.27Å; I200-A213 HydrophobicContact CG1-CB 4.33Å; I200-V214 WeakPolarHBondContact CA-O 3.32Å; I200-V215 HydrophobicContact CB-CG2 4.43Å; I200-V215 HydrophobicContact CD1-CG2 3.66Å; I200-V215 HydrophobicContact CG1-CG2 3.78Å
201Q93.1Very high84.4Confident31 Ų3159.1 Ų59.115%0.14529%0.293CS..EExtended strand (participates in β ladder)trans-146.2146.9175.5-173.8-111.114.500108.6A213 V214 S253Q201-A213 CarbonylContact O-C 3.55Å; Q201-A213 VanDerWaalsContact O-CA 3.24Å; Q201-A213 WeakPolarHBondContact O-CA 3.38Å; Q201-V214 HydrophobicContact CB-CG2 4.22Å; Q201-V214 PolarHBondContact N-O 3.34Å; Q201-V214 WeakPolarHBondContact O-CG2 3.38Å; Q201-V214 PolarHBondContact O-N 2.94Å; Q201-S253 PolarHBondContact NE2-OG 2.89Å
202F85.1Confident84.2Confident23 Ų2355.9 Ų55.910%0.10128%0.279CS..EExtended strand (participates in β ladder)trans-123.9149.9169.939-98.9000108.8L154 W155 C156 I204 V211 K212 A213L154-F202 HydrophobicContact CB-CE1 3.84Å; L154-F202 HydrophobicContact CB-CZ 3.71Å; L154-F202 HydrophobicContact CD1-CD1 4.02Å; L154-F202 HydrophobicContact CD1-CE1 3.33Å; L154-F202 HydrophobicContact CD1-CZ 3.77Å; L154-F202 HydrophobicContact CG-CE1 4.19Å; L154-F202 HydrophobicContact CG-CZ 4.29Å; W155-F202 WeakPolarHBondContact O-CZ 3.45Å; C156-F202 HydrophobicContact CB-CE1 4.4Å; C156-F202 HydrophobicContact CB-CZ 4.01Å; F202-I204 HydrophobicContact CD2-CD1 4.07Å; F202-I204 HydrophobicContact CD2-CG1 3.36Å; F202-I204 HydrophobicContact CE2-CD1 3.57Å; F202-I204 HydrophobicContact CE2-CG1 3.43Å; F202-I204 VanDerWaalsContact CE2-CG1 3.43Å; F202-V211 HydrophobicContact CB-CG1 3.44Å; F202-V211 VanDerWaalsContact CB-CG1 3.44Å; F202-V211 HydrophobicContact CD2-CG1 4.39Å; F202-V211 HydrophobicContact CG-CG1 4.09Å; F202-K212 WeakPolarHBondContact CA-O 3.43Å; F202-K212 WeakPolarHBondContact CB-O 3.24Å; F202-A213 HydrophobicContact CB-CB 4.2Å
203H75.5Confident84.1Confident41 Ų4149 Ų4919%0.1925%0.246CC..  trans-79.8127.8161.3-169.455.5000106.6P205 V211 L254 P256H203-P205 WeakPolarHBondContact O-CD 3.26Å; H203-V211 WeakPolarHBondContact O-CG1 3.42Å; H203-L254 HydrophobicContact CB-CD2 4.43Å; H203-P256 PolarHBondContact CD2-O 3.17Å; H203-P256 VanDerWaalsContact CE1-CA 3.5Å; H203-P256 WeakPolarHBondContact CE1-CA 3.39Å; H203-P256 VanDerWaalsContact CE1-CB 3.47Å; H203-P256 WeakPolarHBondContact CE1-CB 3.28Å; H203-P256 PolarHBondContact NE2-O 3.04Å
204I64.6Low84.1Confident100 Ų10048.2 Ų48.251%0.51324%0.242SC..  trans-100.783.7170.5-45.7172.1000107.4F202 Y206F202-I204 HydrophobicContact CD2-CD1 4.07Å; F202-I204 HydrophobicContact CD2-CG1 3.36Å; F202-I204 HydrophobicContact CE2-CD1 3.57Å; F202-I204 HydrophobicContact CE2-CG1 3.43Å; F202-I204 VanDerWaalsContact CE2-CG1 3.43Å; I204-Y206 PolarHBondContact O-N 2.74Å
205P58.2Low84.3Confident23 Ų2345.2 Ų45.215%0.14922%0.222CC..  trans-63.7133.6160.223.3-23.6000108.4H203 N207 E208H203-P205 WeakPolarHBondContact O-CD 3.26Å; P205-N207 PolarHBondContact O-N 3.3Å; P205-E208 HydrophobicContact CB-CB 4.46Å; P205-E208 HydrophobicContact CB-CG 3.93Å; P205-E208 HydrophobicContact CG-CB 3.92Å; P205-E208 HydrophobicContact CG-CG 3.78Å; P205-E208 WeakPolarHBondContact CG-OE2 3.23Å; P205-E208 PolarHBondContact O-N 3.46Å
206Y53.2Low84.3Confident185 Ų18542.3 Ų42.373%0.72521%0.206SC*.THydrogen-bonded Turntrans-59.6136.2-178.9-176.8-95.3000110.3I204 E208I204-Y206 PolarHBondContact O-N 2.74Å; Y206-E208 VanDerWaalsContact C-N 3.26Å; Y206-E208 PolarHBondContact O-N 2.81Å
207N59.6Low84.3Confident123 Ų12340 Ų4066%0.65819%0.191SC*.THydrogen-bonded Turntrans6417179.7-88.2-8.7000116.6P205P205-N207 PolarHBondContact O-N 3.3Å
208E71Confident84.2Confident106 Ų10640.4 Ų40.450%0.49520%0.195SC..  trans-92.1122.5171.5-65.3-165.6-172.800111.9P205 Y206P205-E208 HydrophobicContact CB-CB 4.46Å; P205-E208 HydrophobicContact CB-CG 3.93Å; P205-E208 HydrophobicContact CG-CB 3.92Å; P205-E208 HydrophobicContact CG-CG 3.78Å; P205-E208 WeakPolarHBondContact CG-OE2 3.23Å; P205-E208 PolarHBondContact O-N 3.46Å; Y206-E208 VanDerWaalsContact C-N 3.26Å; Y206-E208 PolarHBondContact O-N 2.81Å
209D78.6Confident84.2Confident71 Ų7142.6 Ų42.638%0.3821%0.206SC..SBendtrans-67.7-36.7171.8-75.8-42.6000112.3D227 W228 R229D209-D227 CarbonylContact O-C 3.21Å; D209-D227 WeakPolarHBondContact O-CA 3.47Å; D209-W228 VanDerWaalsContact O-CD1 3.27Å; D209-W228 PolarHBondContact O-N 2.74Å; D209-R229 HydrophobicContact CB-CG 3.53Å; D209-R229 WeakPolarHBondContact OD1-CG 3.32Å; D209-R229 WeakPolarHBondContact OD2-CG 3.31Å; D209-R229 IonicContact OD2-CZ 2.98Å; D209-R229 IonicContact OD2-NE 3.66Å; D209-R229 PolarHBondContact OD2-NE 2.82Å; D209-R229 IonicContact OD2-NH2 3.31Å; D209-R229 PolarHBondContact OD2-NH2 2.79Å
210Q84.6Confident84.1Confident94 Ų9442.6 Ų42.644%0.43921%0.207SC..EExtended strand (participates in β ladder)trans-99.1129.7178.7-71.7-172.5-900110.1T225 F226 D227Q210-T225 HydrophobicContact CB-CG2 4.23Å; Q210-F226 CarbonylContact C-O 3.52Å; Q210-F226 VanDerWaalsContact CA-O 3.23Å; Q210-F226 WeakPolarHBondContact CA-O 3.1Å; Q210-D227 HydrophobicContact CG-CB 3.95Å; Q210-D227 WeakPolarHBondContact CG-OD2 3.33Å; Q210-D227 PolarHBondContact NE2-OD2 2.93Å
211V87.6Confident84.1Confident2 Ų242.6 Ų42.61%0.01221%0.207CC..EExtended strand (participates in β ladder)trans-132124-174.4169.50000110.1F202 H203 F226 W228F202-V211 HydrophobicContact CB-CG1 3.44Å; F202-V211 VanDerWaalsContact CB-CG1 3.44Å; F202-V211 HydrophobicContact CD2-CG1 4.39Å; F202-V211 HydrophobicContact CG-CG1 4.09Å; H203-V211 WeakPolarHBondContact O-CG1 3.42Å; V211-F226 PolarHBondContact N-O 3.05Å; V211-F226 PolarHBondContact O-N 3.45Å; V211-W228 HydrophobicContact CB-CZ2 4.47Å
212K89.6Confident84.1Confident19 Ų1942 Ų428%0.08320%0.204CC..EExtended strand (participates in β ladder)trans-82.5126.1174.7-164.1171.2-176.2176.20110.4F202 Y224 L254 E258F202-K212 WeakPolarHBondContact CA-O 3.43Å; F202-K212 WeakPolarHBondContact CB-O 3.24Å; K212-Y224 CarbonylContact C-O 3.58Å; K212-Y224 WeakPolarHBondContact CA-O 3.48Å; K212-L254 HydrophobicContact CB-CD2 3.97Å; K212-L254 HydrophobicContact CD-CD2 4.1Å; K212-L254 HydrophobicContact CG-CD2 4Å; K212-E258 HydrophobicContact CD-CB 4.48Å; K212-E258 WeakPolarHBondContact CD-OE2 3.5Å
213A91.9Very high84.4Confident0 Ų040.9 Ų40.90%020%0.199CC..EExtended strand (participates in β ladder)trans-113.5138.8174.300000110.8I200 Q201 F202 T223 Y224 F226I200-A213 HydrophobicContact CD1-CB 4.27Å; I200-A213 HydrophobicContact CG1-CB 4.33Å; Q201-A213 CarbonylContact O-C 3.55Å; Q201-A213 VanDerWaalsContact O-CA 3.24Å; Q201-A213 WeakPolarHBondContact O-CA 3.38Å; F202-A213 HydrophobicContact CB-CB 4.2Å; A213-T223 CarbonylContact O-C 3.57Å; A213-T223 VanDerWaalsContact O-CA 3.24Å; A213-T223 WeakPolarHBondContact O-CA 3.48Å; A213-Y224 PolarHBondContact N-O 2.96Å; A213-Y224 PolarHBondContact O-N 2.58Å; A213-F226 HydrophobicContact CB-CD2 3.96Å; A213-F226 HydrophobicContact CB-CE2 3.69Å
214V95.2Very high85.1Confident0 Ų039.3 Ų39.30%019%0.191CC..EExtended strand (participates in β ladder)trans-106.4136.2171.7-69.90000109.3I200 Q201 T223 V252 L254 L261I200-V214 WeakPolarHBondContact CA-O 3.32Å; Q201-V214 HydrophobicContact CB-CG2 4.22Å; Q201-V214 PolarHBondContact N-O 3.34Å; Q201-V214 WeakPolarHBondContact O-CG2 3.38Å; Q201-V214 PolarHBondContact O-N 2.94Å; V214-T223 HydrophobicContact CG1-CG2 3.79Å; V214-V252 HydrophobicContact CB-CG1 4.1Å; V214-V252 HydrophobicContact CB-CG2 3.89Å; V214-V252 HydrophobicContact CG2-CB 4.43Å; V214-V252 HydrophobicContact CG2-CG1 3.85Å; V214-V252 HydrophobicContact CG2-CG2 3.87Å; V214-L254 HydrophobicContact CG1-CB 3.85Å; V214-L254 HydrophobicContact CG1-CD1 3.88Å; V214-L254 HydrophobicContact CG1-CD2 4.37Å; V214-L254 HydrophobicContact CG1-CG 4.25Å; V214-L254 HydrophobicContact CG2-CB 3.88Å; V214-L261 HydrophobicContact CG1-CD2 4Å
215V96.8Very high86.2Confident0 Ų035.9 Ų35.90%018%0.175CC..EExtended strand (participates in β ladder)trans-126.1125.6-173.9-179.30000109.6I171 L193 V197 I200 C217 I221 Q222 Y224I171-V215 HydrophobicContact CD1-CG1 4.19Å; I171-V215 HydrophobicContact CD1-CG2 3.84Å; L193-V215 HydrophobicContact CD1-CG1 4.15Å; V197-V215 HydrophobicContact CG1-CG1 3.46Å; V197-V215 VanDerWaalsContact CG1-CG1 3.46Å; I200-V215 HydrophobicContact CB-CG2 4.43Å; I200-V215 HydrophobicContact CD1-CG2 3.66Å; I200-V215 HydrophobicContact CG1-CG2 3.78Å; V215-C217 HydrophobicContact CG1-CB 4.26Å; V215-I221 VanDerWaalsContact O-CA 3.28Å; V215-I221 WeakPolarHBondContact O-CA 3.44Å; V215-Q222 HydrophobicContact CB-CB 4.43Å; V215-Q222 PolarHBondContact N-O 3.38Å; V215-Q222 PolarHBondContact O-N 3.4Å; V215-Y224 HydrophobicContact CB-CD2 4.47Å; V215-Y224 HydrophobicContact CB-CE2 4.3Å; V215-Y224 HydrophobicContact CG2-CD2 3.62Å; V215-Y224 HydrophobicContact CG2-CE2 3.8Å
216A97.7Very high87.6Confident0 Ų034.9 Ų34.90%017%0.169CC..EExtended strand (participates in β ladder)trans-92.1116.1168.700000109.5N198 D199 V249 V252N198-A216 HydrophobicContact CB-CB 4.49Å; N198-A216 PolarHBondContact N-O 2.84Å; D199-A216 HydrophobicContact CB-CB 4.12Å; D199-A216 PolarHBondContact O-N 3.46Å; A216-V249 HydrophobicContact CB-CB 4.14Å; A216-V249 HydrophobicContact CB-CG1 3.76Å; A216-V252 HydrophobicContact CB-CB 4.24Å; A216-V252 HydrophobicContact CB-CG1 3.91Å
217C96.8Very high89.1Confident0 Ų027 Ų270%014%0.139CC..EExtended strand (participates in β ladder)trans-139.7114.4-174173.80000110L193 D195 P196 V215 N219 S220L193-C217 HydrophobicContact CD1-CB 4.08Å; D195-C217 PolarHBondContact O-SG 3.42Å; P196-C217 WeakPolarHBondContact O-CA 3.24Å; V215-C217 HydrophobicContact CG1-CB 4.26Å; C217-N219 PolarHBondContact O-N 2.81Å; C217-S220 PolarHBondContact N-O 2.82Å; C217-S220 WeakPolarHBondContact O-CA 3.29Å; C217-S220 WeakPolarHBondContact O-CB 3.25Å; C217-S220 PolarHBondContact O-N 2.92Å; C217-S220 PolarHBondContact O-OG 2.93Å
218G96.4Very high90Very high8 Ų823.1 Ų23.18%0.08212%0.115CC..THydrogen-bonded Turntrans51.9-125.6-171.900000111.5P196 S220 P248 V249P196-G218 PolarHBondContact O-N 3Å; G218-S220 VanDerWaalsContact C-N 3.27Å; G218-S220 PolarHBondContact O-N 2.85Å; G218-P248 WeakPolarHBondContact O-CA 3.18Å; G218-V249 PolarHBondContact O-N 2.88Å
219N97Very high90.2Very high67 Ų6724.5 Ų24.536%0.35812%0.116SC..THydrogen-bonded Turntrans-91.322.9176.9-64.337.4000112.8C217 N244 L245 C247C217-N219 PolarHBondContact O-N 2.81Å; N219-N244 CarbonylContact O-C 3.5Å; N219-N244 WeakPolarHBondContact O-CA 3.21Å; N219-L245 PolarHBondContact O-N 2.76Å; N219-C247 WeakPolarHBondContact CA-O 3.49Å; N219-C247 VanDerWaalsContact CG-C 3.48Å
220S96.4Very high89.8Confident1 Ų125.5 Ų25.51%0.00712%0.115CC..EExtended strand (participates in β ladder)trans-134.7156.3-170.472.90000114.3C217 G218 K242 F243 N244C217-S220 PolarHBondContact N-O 2.82Å; C217-S220 WeakPolarHBondContact O-CA 3.29Å; C217-S220 WeakPolarHBondContact O-CB 3.25Å; C217-S220 PolarHBondContact O-N 2.92Å; C217-S220 PolarHBondContact O-OG 2.93Å; G218-S220 VanDerWaalsContact C-N 3.27Å; G218-S220 PolarHBondContact O-N 2.85Å; S220-K242 WeakPolarHBondContact OG-CE 3.48Å; S220-F243 CarbonylContact C-O 3.59Å; S220-F243 WeakPolarHBondContact CA-O 3.19Å; S220-F243 WeakPolarHBondContact CB-O 3.25Å; S220-N244 WeakPolarHBondContact CB-OD1 3.26Å
221I96.1Very high88.8Confident0 Ų024.2 Ų24.20%012%0.117CC..EExtended strand (participates in β ladder)trans-114.3133.4168.5-61.6167.9000107.8V215 K242 F243 L245 V249 V252 L261 C263 L273V215-I221 VanDerWaalsContact O-CA 3.28Å; V215-I221 WeakPolarHBondContact O-CA 3.44Å; I221-K242 WeakPolarHBondContact O-CA 3.04Å; I221-F243 PolarHBondContact N-O 3.26Å; I221-F243 PolarHBondContact O-N 3.34Å; I221-L245 HydrophobicContact CD1-CD1 4.23Å; I221-V249 HydrophobicContact CD1-CG1 4.46Å; I221-V249 HydrophobicContact CG1-CG1 4.21Å; I221-V249 HydrophobicContact CG1-CG2 4.49Å; I221-V252 HydrophobicContact CD1-CG2 4.25Å; I221-V252 HydrophobicContact CG1-CG2 4.45Å; I221-V252 HydrophobicContact CG2-CG2 4.11Å; I221-L261 HydrophobicContact CD1-CD1 3.88Å; I221-L261 HydrophobicContact CG2-CD2 3.97Å; I221-C263 HydrophobicContact CD1-CB 3.49Å; I221-C263 VanDerWaalsContact CD1-CB 3.49Å; I221-C263 WeakPolarHBondContact CD1-SG 3.32Å; I221-C263 HydrophobicContact CG1-CB 4.5Å; I221-L273 HydrophobicContact CD1-CD1 3.91Å
222Q94Very high87.5Confident18 Ų1828.7 Ų28.78%0.08414%0.14CC..EExtended strand (participates in β ladder)trans-126.6146.4176.2-62.217329.500108.4V215 Y224 K242V215-Q222 HydrophobicContact CB-CB 4.43Å; V215-Q222 PolarHBondContact N-O 3.38Å; V215-Q222 PolarHBondContact O-N 3.4Å; Q222-Y224 HydrophobicContact CB-CE2 3.75Å; Q222-Y224 PolarHBondContact OE1-OH 3.24Å; Q222-K242 HydrophobicContact CG-CB 4.09Å; Q222-K242 HydrophobicContact CG-CD 4.4Å; Q222-K242 HydrophobicContact CG-CG 3.91Å
223T91.9Very high86.3Confident1 Ų128.4 Ų28.41%0.00614%0.14CC..EExtended strand (participates in β ladder)trans-119.6140.5174.970.80000111A213 V214 F240A213-T223 CarbonylContact O-C 3.57Å; A213-T223 VanDerWaalsContact O-CA 3.24Å; A213-T223 WeakPolarHBondContact O-CA 3.48Å; V214-T223 HydrophobicContact CG1-CG2 3.79Å; T223-F240 PolarHBondContact O-N 2.83Å; T223-F240 WeakPolarHBondContact OG1-CB 3.34Å
224Y89.6Confident84.7Confident7 Ų733.7 Ų33.73%0.02717%0.172CC..EExtended strand (participates in β ladder)trans-128.8145.5-176.7-68.8-88.9000109.4I171 L193 K212 A213 V215 Q222 P237 E238 A239I171-Y224 HydrophobicContact CD1-CE2 4.31Å; L193-Y224 VanDerWaalsContact CD2-OH 3.23Å; L193-Y224 WeakPolarHBondContact CD2-OH 3.38Å; K212-Y224 CarbonylContact C-O 3.58Å; K212-Y224 WeakPolarHBondContact CA-O 3.48Å; A213-Y224 PolarHBondContact N-O 2.96Å; A213-Y224 PolarHBondContact O-N 2.58Å; V215-Y224 HydrophobicContact CB-CD2 4.47Å; V215-Y224 HydrophobicContact CB-CE2 4.3Å; V215-Y224 HydrophobicContact CG2-CD2 3.62Å; V215-Y224 HydrophobicContact CG2-CE2 3.8Å; Q222-Y224 HydrophobicContact CB-CE2 3.75Å; Q222-Y224 PolarHBondContact OE1-OH 3.24Å; Y224-P237 HydrophobicContact CD1-CB 4.22Å; Y224-E238 CarbonylContact C-O 3.47Å; Y224-E238 VanDerWaalsContact CA-O 3.28Å; Y224-E238 WeakPolarHBondContact CA-O 3.16Å; Y224-A239 HydrophobicContact CD1-CB 4.26Å; Y224-A239 HydrophobicContact CE1-CB 3.97Å
225T88.4Confident83.2Confident29 Ų2940.2 Ų40.218%0.17820%0.202CC..EExtended strand (participates in β ladder)trans-111117.1169-60.70000109.4Q210 P237 E238 F240Q210-T225 HydrophobicContact CB-CG2 4.23Å; T225-P237 WeakPolarHBondContact O-CA 3.5Å; T225-P237 VanDerWaalsContact O-CB 3.28Å; T225-P237 WeakPolarHBondContact O-CB 3.28Å; T225-E238 PolarHBondContact N-O 3.39Å; T225-E238 PolarHBondContact O-N 3.45Å; T225-F240 WeakPolarHBondContact OG1-CE2 3.33Å
226F86.7Confident82.1Confident1 Ų143.8 Ų43.80%0.00423%0.232CC..EExtended strand (participates in β ladder)trans-94140.7174.4-68.9-96.7000109.5L163 W189 Q210 V211 A213 W228 L233 P237L163-F226 HydrophobicContact CD1-CE1 3.97Å; L163-F226 HydrophobicContact CD1-CE2 4.42Å; L163-F226 HydrophobicContact CD1-CZ 3.82Å; W189-F226 HydrophobicContact CE3-CE1 4.46Å; W189-F226 HydrophobicContact CH2-CE1 4.21Å; W189-F226 HydrophobicContact CH2-CZ 4.25Å; W189-F226 HydrophobicContact CZ3-CE1 4.01Å; W189-F226 HydrophobicContact CZ3-CZ 4.23Å; Q210-F226 CarbonylContact C-O 3.52Å; Q210-F226 VanDerWaalsContact CA-O 3.23Å; Q210-F226 WeakPolarHBondContact CA-O 3.1Å; V211-F226 PolarHBondContact N-O 3.05Å; V211-F226 PolarHBondContact O-N 3.45Å; A213-F226 HydrophobicContact CB-CD2 3.96Å; A213-F226 HydrophobicContact CB-CE2 3.69Å; F226-W228 HydrophobicContact CB-CD2 4.49Å; F226-W228 HydrophobicContact CB-CH2 3.78Å; F226-W228 HydrophobicContact CB-CZ2 3.71Å; F226-W228 HydrophobicContact CB-CZ3 4.2Å; F226-W228 AromaticContact CD1-CH2 3.84Å; F226-W228 HydrophobicContact CD1-CH2 3.84Å; F226-W228 HydrophobicContact CD1-CZ3 4.15Å; F226-W228 AromaticContact CG-CH2 3.88Å; F226-W228 HydrophobicContact CG-CH2 3.88Å; F226-W228 HydrophobicContact CG-CZ2 4.14Å; F226-W228 HydrophobicContact CG-CZ3 4.47Å; F226-L233 HydrophobicContact CD1-CD1 4.22Å; F226-L233 HydrophobicContact CE1-CD1 4.5Å; F226-P237 HydrophobicContact CD1-CB 4.19Å; F226-P237 HydrophobicContact CD1-CG 3.5Å; F226-P237 VanDerWaalsContact CD1-CG 3.5Å; F226-P237 HydrophobicContact CE1-CB 4.18Å; F226-P237 HydrophobicContact CE1-CG 3.42Å; F226-P237 VanDerWaalsContact CE1-CG 3.42Å; F226-P237 HydrophobicContact CE2-CB 4.49Å; F226-P237 HydrophobicContact CG-CB 4.36Å; F226-P237 HydrophobicContact CG-CG 4.13Å; F226-P237 HydrophobicContact CZ-CB 4.32Å; F226-P237 HydrophobicContact CZ-CG 3.99Å
227D85.5Confident81.1Confident19 Ų1944.4 Ų44.410%0.10224%0.236CC..EExtended strand (participates in β ladder)trans-118.1106.9173.2-169.2-33.5000109.8D209 Q210 R229 Y230 L233D209-D227 CarbonylContact O-C 3.21Å; D209-D227 WeakPolarHBondContact O-CA 3.47Å; Q210-D227 HydrophobicContact CG-CB 3.95Å; Q210-D227 WeakPolarHBondContact CG-OD2 3.33Å; Q210-D227 PolarHBondContact NE2-OD2 2.93Å; D227-R229 VanDerWaalsContact C-N 3.31Å; D227-R229 PolarHBondContact O-N 3.32Å; D227-R229 VanDerWaalsContact OD1-CB 3.23Å; D227-R229 WeakPolarHBondContact OD1-CB 3.46Å; D227-R229 WeakPolarHBondContact OD1-CD 3.35Å; D227-R229 VanDerWaalsContact OD1-CG 3.27Å; D227-R229 WeakPolarHBondContact OD1-CG 3.5Å; D227-R229 PolarHBondContact OD1-N 3.15Å; D227-R229 IonicContact OD1-NE 3.35Å; D227-R229 IonicContact OD2-CZ 2.69Å; D227-R229 IonicContact OD2-NH1 3.74Å; D227-R229 PolarHBondContact OD2-NH1 3.07Å; D227-Y230 HydrophobicContact CB-CD2 3.97Å; D227-Y230 HydrophobicContact CB-CE2 4.26Å; D227-L233 WeakPolarHBondContact O-CD2 3.29Å
228W78.6Confident80.1Confident42 Ų4250.6 Ų50.616%0.15927%0.265CS..THydrogen-bonded Turntrans-76.4-10.8-176.1-51.6122.3000113.9C156 L161 L173 D209 V211 F226 Y230C156-W228 HydrophobicContact CB-CH2 3.94Å; C156-W228 HydrophobicContact CB-CZ2 3.9Å; L161-W228 HydrophobicContact CD1-CE3 3.56Å; L161-W228 HydrophobicContact CD1-CZ3 3.76Å; L173-W228 HydrophobicContact CD1-CH2 4.22Å; L173-W228 HydrophobicContact CD1-CZ3 3.87Å; L173-W228 HydrophobicContact CD2-CZ3 4.04Å; D209-W228 VanDerWaalsContact O-CD1 3.27Å; D209-W228 PolarHBondContact O-N 2.74Å; V211-W228 HydrophobicContact CB-CZ2 4.47Å; F226-W228 HydrophobicContact CB-CD2 4.49Å; F226-W228 HydrophobicContact CB-CH2 3.78Å; F226-W228 HydrophobicContact CB-CZ2 3.71Å; F226-W228 HydrophobicContact CB-CZ3 4.2Å; F226-W228 AromaticContact CD1-CH2 3.84Å; F226-W228 HydrophobicContact CD1-CH2 3.84Å; F226-W228 HydrophobicContact CD1-CZ3 4.15Å; F226-W228 AromaticContact CG-CH2 3.88Å; F226-W228 HydrophobicContact CG-CH2 3.88Å; F226-W228 HydrophobicContact CG-CZ2 4.14Å; F226-W228 HydrophobicContact CG-CZ3 4.47Å; W228-Y230 PolarHBondContact O-N 3.33Å
229R75Confident79.3Confident135 Ų13553.2 Ų53.251%0.50929%0.286SS..THydrogen-bonded Turntrans-57.8-33.2173.1-64.6162.1-166.8144.68.8110.7D209 D227 S231D209-R229 HydrophobicContact CB-CG 3.53Å; D209-R229 WeakPolarHBondContact OD1-CG 3.32Å; D209-R229 WeakPolarHBondContact OD2-CG 3.31Å; D209-R229 IonicContact OD2-CZ 2.98Å; D209-R229 IonicContact OD2-NE 3.66Å; D209-R229 PolarHBondContact OD2-NE 2.82Å; D209-R229 IonicContact OD2-NH2 3.31Å; D209-R229 PolarHBondContact OD2-NH2 2.79Å; D227-R229 VanDerWaalsContact C-N 3.31Å; D227-R229 PolarHBondContact O-N 3.32Å; D227-R229 VanDerWaalsContact OD1-CB 3.23Å; D227-R229 WeakPolarHBondContact OD1-CB 3.46Å; D227-R229 WeakPolarHBondContact OD1-CD 3.35Å; D227-R229 VanDerWaalsContact OD1-CG 3.27Å; D227-R229 WeakPolarHBondContact OD1-CG 3.5Å; D227-R229 PolarHBondContact OD1-N 3.15Å; D227-R229 IonicContact OD1-NE 3.35Å; D227-R229 IonicContact OD2-CZ 2.69Å; D227-R229 IonicContact OD2-NH1 3.74Å; D227-R229 PolarHBondContact OD2-NH1 3.07Å; R229-S231 PolarHBondContact O-N 2.93Å
230Y69.3Low78.3Confident92 Ų9253.9 Ų53.936%0.36129%0.285SS..SBendtrans-88.6106.9-177.6-59.3-67.1000110.5D227 W228 N232 L233 V234D227-Y230 HydrophobicContact CB-CD2 3.97Å; D227-Y230 HydrophobicContact CB-CE2 4.26Å; W228-Y230 PolarHBondContact O-N 3.33Å; Y230-N232 PolarHBondContact O-N 3.14Å; Y230-L233 PolarHBondContact O-N 2.82Å; Y230-V234 HydrophobicContact CD1-CB 3.76Å; Y230-V234 HydrophobicContact CD1-CG2 3.61Å; Y230-V234 HydrophobicContact CE1-CB 4.39Å; Y230-V234 HydrophobicContact CE1-CG2 4.48Å; Y230-V234 HydrophobicContact CG-CB 3.97Å; Y230-V234 HydrophobicContact CG-CG2 4.04Å
231S63.4Low77.4Confident68 Ų6857.3 Ų57.348%0.47631%0.307SS..THydrogen-bonded Turntrans-46.7-31178.8-73.30000116.1R177 R229R177-S231 PolarHBondContact NH1-OG 3.42Å; R177-S231 VanDerWaalsContact NH1-OG 3.12Å; R177-S231 PolarHBondContact NH2-O 2.96Å; R229-S231 PolarHBondContact O-N 2.93Å
232N61.9Low77.1Confident96 Ų9661.6 Ų61.651%0.51333%0.326SS..THydrogen-bonded Turntrans-122.316-178.8-67.9-8000112.3Y230Y230-N232 PolarHBondContact O-N 3.14Å
233L64.4Low77Confident13 Ų1361.9 Ų61.97%0.06833%0.327CS..  trans48.172.1-164.1-65.5176.9000110.5L173 W189 F226 D227 Y230 E235 P237L173-L233 HydrophobicContact CD2-CD1 3.39Å; L173-L233 HydrophobicContact CD2-CG 3.81Å; W189-L233 HydrophobicContact CB-CD1 3.91Å; W189-L233 HydrophobicContact CD2-CD1 4.13Å; W189-L233 HydrophobicContact CG-CD1 3.82Å; F226-L233 HydrophobicContact CD1-CD1 4.22Å; F226-L233 HydrophobicContact CE1-CD1 4.5Å; D227-L233 WeakPolarHBondContact O-CD2 3.29Å; Y230-L233 PolarHBondContact O-N 2.82Å; L233-E235 CarbonylContact C-O 3.47Å; L233-E235 PolarHBondContact O-N 3.04Å; L233-P237 HydrophobicContact CD1-CG 4.17Å
234V57.2Low77.1Confident110 Ų11067.2 Ų67.267%0.66736%0.355SS*.SBendtrans-50.8-32.8178.4174.60000110.7Y230Y230-V234 HydrophobicContact CD1-CB 3.76Å; Y230-V234 HydrophobicContact CD1-CG2 3.61Å; Y230-V234 HydrophobicContact CE1-CB 4.39Å; Y230-V234 HydrophobicContact CE1-CG2 4.48Å; Y230-V234 HydrophobicContact CG-CB 3.97Å; Y230-V234 HydrophobicContact CG-CG2 4.04Å
235E64.4Low77.3Confident138 Ų13868 Ų6865%0.64536%0.36SS*.SBendtrans-114.6139.3170.9-63.4-177.4179.900110.5L233L233-E235 CarbonylContact C-O 3.47Å; L233-E235 PolarHBondContact O-N 3.04Å
236A72.6Confident77.5Confident75 Ų7571.3 Ų71.362%0.6239%0.385SS*.PPolyproline II helixtrans-63.8142.4173.400000109.6E238A236-E238 PolarHBondContact O-N 3.41Å
237P77.5Confident77.9Confident13 Ų1372 Ų728%0.08439%0.389CS..PPolyproline II helixtrans-50.1130.5176.7-28.234.8000112W189 Y224 T225 F226 L233 A239W189-P237 HydrophobicContact CH2-CG 4.09Å; W189-P237 HydrophobicContact CZ2-CG 3.7Å; Y224-P237 HydrophobicContact CD1-CB 4.22Å; T225-P237 WeakPolarHBondContact O-CA 3.5Å; T225-P237 VanDerWaalsContact O-CB 3.28Å; T225-P237 WeakPolarHBondContact O-CB 3.28Å; F226-P237 HydrophobicContact CD1-CB 4.19Å; F226-P237 HydrophobicContact CD1-CG 3.5Å; F226-P237 VanDerWaalsContact CD1-CG 3.5Å; F226-P237 HydrophobicContact CE1-CB 4.18Å; F226-P237 HydrophobicContact CE1-CG 3.42Å; F226-P237 VanDerWaalsContact CE1-CG 3.42Å; F226-P237 HydrophobicContact CE2-CB 4.49Å; F226-P237 HydrophobicContact CG-CB 4.36Å; F226-P237 HydrophobicContact CG-CG 4.13Å; F226-P237 HydrophobicContact CZ-CB 4.32Å; F226-P237 HydrophobicContact CZ-CG 3.99Å; L233-P237 HydrophobicContact CD1-CG 4.17Å; P237-A239 PolarHBondContact O-N 3.21Å
238E76.5Confident78.5Confident130 Ų13073.1 Ų73.161%0.60740%0.398SS*.EExtended strand (participates in β ladder)trans-67.1129.2179.6-173.1176.9-172.200109.5Y224 T225 A236 F240Y224-E238 CarbonylContact C-O 3.47Å; Y224-E238 VanDerWaalsContact CA-O 3.28Å; Y224-E238 WeakPolarHBondContact CA-O 3.16Å; T225-E238 PolarHBondContact N-O 3.39Å; T225-E238 PolarHBondContact O-N 3.45Å; A236-E238 PolarHBondContact O-N 3.41Å; E238-F240 HydrophobicContact CB-CE2 4.48Å; E238-F240 HydrophobicContact CG-CE2 4.26Å
239A78Confident79.4Confident63 Ų6371.2 Ų71.252%0.52139%0.39SS..EExtended strand (participates in β ladder)trans-99.2130.7-179.400000110.7Y224 P237Y224-A239 HydrophobicContact CD1-CB 4.26Å; Y224-A239 HydrophobicContact CE1-CB 3.97Å; P237-A239 PolarHBondContact O-N 3.21Å
240F76Confident80.5Confident81 Ų8165.6 Ų65.636%0.35537%0.371SS..  trans-102175.5179-79-95.8000111T223 T225 E238 K242T223-F240 PolarHBondContact O-N 2.83Å; T223-F240 WeakPolarHBondContact OG1-CB 3.34Å; T225-F240 WeakPolarHBondContact OG1-CE2 3.33Å; E238-F240 HydrophobicContact CB-CE2 4.48Å; E238-F240 HydrophobicContact CG-CE2 4.26Å; F240-K242 PolarHBondContact O-N 2.91Å
241P78.7Confident81.9Confident72 Ų7261.2 Ų61.247%0.46835%0.354SS..PPolyproline II helixtrans-53.9133.2-175.4-27.435.9000113.5F243P241-F243 HydrophobicContact CB-CD1 4.47Å; P241-F243 HydrophobicContact CB-CE1 3.66Å; P241-F243 HydrophobicContact CB-CZ 3.92Å; P241-F243 WeakPolarHBondContact O-CE2 3.21Å; P241-F243 WeakPolarHBondContact O-CZ 3.47Å
242K89.3Confident83.5Confident91 Ų9158 Ų5840%0.39633%0.331SS..PPolyproline II helixtrans-80.6124.3172175-179.2176.4173.50108.9S194 S220 I221 Q222 F240 N244S194-K242 PolarHBondContact OG-NZ 3.25Å; S220-K242 WeakPolarHBondContact OG-CE 3.48Å; I221-K242 WeakPolarHBondContact O-CA 3.04Å; Q222-K242 HydrophobicContact CG-CB 4.09Å; Q222-K242 HydrophobicContact CG-CD 4.4Å; Q222-K242 HydrophobicContact CG-CG 3.91Å; F240-K242 PolarHBondContact O-N 2.91Å; K242-N244 WeakPolarHBondContact CE-OD1 3.24Å
243F91.5Very high85.2Confident23 Ų2353.4 Ų53.410%0.10131%0.306CS..EExtended strand (participates in β ladder)trans-103.7131.9175.5-45.4-60.4000109.5S220 I221 P241 E276 T277 G278S220-F243 CarbonylContact C-O 3.59Å; S220-F243 WeakPolarHBondContact CA-O 3.19Å; S220-F243 WeakPolarHBondContact CB-O 3.25Å; I221-F243 PolarHBondContact N-O 3.26Å; I221-F243 PolarHBondContact O-N 3.34Å; P241-F243 HydrophobicContact CB-CD1 4.47Å; P241-F243 HydrophobicContact CB-CE1 3.66Å; P241-F243 HydrophobicContact CB-CZ 3.92Å; P241-F243 WeakPolarHBondContact O-CE2 3.21Å; P241-F243 WeakPolarHBondContact O-CZ 3.47Å; F243-E276 WeakPolarHBondContact CZ-O 3.26Å; F243-T277 VanDerWaalsContact CE1-O 3.3Å; F243-T277 WeakPolarHBondContact CE1-O 3.08Å; F243-G278 VanDerWaalsContact CE1-N 3.26Å
244N94.1Very high86.7Confident113 Ų11352.9 Ų52.960%0.60430%0.303SS*.EExtended strand (participates in β ladder)trans-103.3138.8177.7-60.7-66.4000110.3N219 S220 K242N219-N244 CarbonylContact O-C 3.5Å; N219-N244 WeakPolarHBondContact O-CA 3.21Å; S220-N244 WeakPolarHBondContact CB-OD1 3.26Å; K242-N244 WeakPolarHBondContact CE-OD1 3.24Å
245L94.3Very high88.5Confident24 Ų2448.5 Ų48.513%0.12628%0.276CS..  trans-108.9168.1171.9-63.4179.6000110.5N219 I221 C247 V249 C263 Y271 L273N219-L245 PolarHBondContact O-N 2.76Å; I221-L245 HydrophobicContact CD1-CD1 4.23Å; L245-C247 VanDerWaalsContact C-N 3.26Å; L245-C247 PolarHBondContact O-N 3.12Å; L245-V249 HydrophobicContact CB-CG2 4.23Å; L245-V249 HydrophobicContact CD1-CG2 3.62Å; L245-V249 HydrophobicContact CG-CG2 4.25Å; L245-C263 WeakPolarHBondContact CD1-SG 3.31Å; L245-Y271 HydrophobicContact CD1-CD2 4.03Å; L245-Y271 HydrophobicContact CD1-CG 4.47Å; L245-Y271 HydrophobicContact CD2-CG 4.46Å; L245-L273 HydrophobicContact CD2-CD1 4.4Å
246S92Very high89.8Confident99 Ų9943.2 Ų43.269%0.69225%0.253SS*.SBendtrans-70.5-18-178.542.30000114.4
247C95.2Very high90.7Very high14 Ų1443.4 Ų43.410%0.09525%0.247CC..SBendtrans-136.5166.7-177.971.70000111.5N219 L245 V249 D267N219-C247 WeakPolarHBondContact CA-O 3.49Å; N219-C247 VanDerWaalsContact CG-C 3.48Å; L245-C247 VanDerWaalsContact C-N 3.26Å; L245-C247 PolarHBondContact O-N 3.12Å; C247-V249 PolarHBondContact O-N 3.12Å; C247-D267 HydrophobicContact CB-CB 4.07Å; C247-D267 PolarHBondContact SG-OD2 3.43Å
248P97.7Very high91.4Very high44 Ų4445.3 Ų45.329%0.28626%0.255SS..  trans-53.4134.9169.2-26.636.2000111.7G218 G265 D266G218-P248 WeakPolarHBondContact O-CA 3.18Å; P248-G265 WeakPolarHBondContact O-CA 3.24Å; P248-D266 PolarHBondContact O-N 2.95Å
249V98.2Very high92.1Very high1 Ų146.1 Ų46.11%0.00626%0.256CS..EExtended strand (participates in β ladder)trans-98118.9177.5-170.90000108.2N198 A216 G218 I221 L245 C247 C263N198-V249 WeakPolarHBondContact CB-O 3.23Å; N198-V249 PolarHBondContact ND2-O 3.18Å; A216-V249 HydrophobicContact CB-CB 4.14Å; A216-V249 HydrophobicContact CB-CG1 3.76Å; G218-V249 PolarHBondContact O-N 2.88Å; I221-V249 HydrophobicContact CD1-CG1 4.46Å; I221-V249 HydrophobicContact CG1-CG1 4.21Å; I221-V249 HydrophobicContact CG1-CG2 4.49Å; L245-V249 HydrophobicContact CB-CG2 4.23Å; L245-V249 HydrophobicContact CD1-CG2 3.62Å; L245-V249 HydrophobicContact CG-CG2 4.25Å; C247-V249 PolarHBondContact O-N 3.12Å; V249-C263 HydrophobicContact CG1-CB 3.89Å
250N98.4Very high92.9Very high18 Ų1844.2 Ų44.210%0.09624%0.237CC..EExtended strand (participates in β ladder)trans-95.5-29.5-175.8-69.3-33.2000112.3G264 D266 L291N250-G264 PolarHBondContact N-O 2.81Å; N250-D266 PolarHBondContact ND2-OD1 3.12Å; N250-L291 WeakPolarHBondContact CB-O 3.27Å; N250-L291 PolarHBondContact ND2-O 2.85Å
251S98.3Very high93.9Very high0 Ų040.4 Ų40.40%022%0.221CC..EExtended strand (participates in β ladder)trans-149149.8-179.9-172.20000112.4D199 C263 G264 H292 C293 V294 R295D199-S251 WeakPolarHBondContact OD2-CA 3.48Å; D199-S251 WeakPolarHBondContact OD2-CB 3.46Å; D199-S251 PolarHBondContact OD2-OG 3.31Å; S251-C263 WeakPolarHBondContact O-CA 3.38Å; S251-C263 WeakPolarHBondContact O-CB 3.41Å; S251-G264 PolarHBondContact N-O 2.88Å; S251-G264 VanDerWaalsContact N-O 3.14Å; S251-G264 PolarHBondContact O-N 3.45Å; S251-H292 WeakPolarHBondContact CB-O 3.44Å; S251-C293 WeakPolarHBondContact OG-CA 3.33Å; S251-V294 PolarHBondContact OG-N 3.16Å; S251-R295 PolarHBondContact OG-NH1 2.85Å; S251-R295 VanDerWaalsContact OG-NH1 3.14Å
252V97.7Very high94.7Very high0 Ų037 Ų370%020%0.198CC..EExtended strand (participates in β ladder)trans-142.7148.3178.664.50000110D199 V214 A216 I221 L261 V262 C263 R295D199-V252 PolarHBondContact OD2-N 2.86Å; V214-V252 HydrophobicContact CB-CG1 4.1Å; V214-V252 HydrophobicContact CB-CG2 3.89Å; V214-V252 HydrophobicContact CG2-CB 4.43Å; V214-V252 HydrophobicContact CG2-CG1 3.85Å; V214-V252 HydrophobicContact CG2-CG2 3.87Å; A216-V252 HydrophobicContact CB-CB 4.24Å; A216-V252 HydrophobicContact CB-CG1 3.91Å; I221-V252 HydrophobicContact CD1-CG2 4.25Å; I221-V252 HydrophobicContact CG1-CG2 4.45Å; I221-V252 HydrophobicContact CG2-CG2 4.11Å; V252-L261 HydrophobicContact CG2-CD1 4.18Å; V252-V262 CarbonylContact C-O 3.59Å; V252-V262 WeakPolarHBondContact CA-O 3.36Å; V252-C263 HydrophobicContact CB-CB 4.27Å; V252-C263 HydrophobicContact CG2-CB 4.19Å; V252-R295 PolarHBondContact O-NH1 2.92Å
253S97.2Very high95.1Very high0 Ų032.6 Ų32.60%018%0.179CC..EExtended strand (participates in β ladder)trans-142.6129.7174.3-167.60000109.9Q201 L261 V262 F296Q201-S253 PolarHBondContact NE2-OG 2.89Å; S253-L261 CarbonylContact O-C 3.57Å; S253-L261 VanDerWaalsContact O-CA 3.26Å; S253-L261 WeakPolarHBondContact O-CA 3.38Å; S253-L261 WeakPolarHBondContact O-CB 3.35Å; S253-V262 PolarHBondContact N-O 2.95Å; S253-V262 PolarHBondContact O-N 2.98Å; S253-F296 WeakPolarHBondContact O-CE2 3.3Å; S253-F296 PolarHBondContact OG-N 2.88Å; S253-F296 VanDerWaalsContact OG-N 3.07Å
254L95.6Very high95.4Very high1 Ų131.6 Ų31.61%0.00518%0.175CC..EExtended strand (participates in β ladder)trans-82.4136.1171.4-171.561.9000109.3H203 K212 V214 E258 L261 F296H203-L254 HydrophobicContact CB-CD2 4.43Å; K212-L254 HydrophobicContact CB-CD2 3.97Å; K212-L254 HydrophobicContact CD-CD2 4.1Å; K212-L254 HydrophobicContact CG-CD2 4Å; V214-L254 HydrophobicContact CG1-CB 3.85Å; V214-L254 HydrophobicContact CG1-CD1 3.88Å; V214-L254 HydrophobicContact CG1-CD2 4.37Å; V214-L254 HydrophobicContact CG1-CG 4.25Å; V214-L254 HydrophobicContact CG2-CB 3.88Å; L254-E258 HydrophobicContact CD1-CB 4.46Å; L254-E258 HydrophobicContact CD2-CB 4.26Å; L254-E258 HydrophobicContact CD2-CG 3.99Å; L254-E258 HydrophobicContact CG-CB 4.48Å; L254-E258 HydrophobicContact CG-CG 4.47Å; L254-L261 HydrophobicContact CD1-CB 4.27Å; L254-F296 WeakPolarHBondContact O-CD2 3.32Å
255H95.3Very high95.6Very high18 Ų1826.3 Ų26.38%0.08315%0.147CC..  trans-70.7148.8173-176.9-95.5000110.3T257 E258 L260 F296 G300H255-T257 PolarHBondContact CE1-OG1 2.84Å; H255-T257 PolarHBondContact ND1-N 3Å; H255-T257 VanDerWaalsContact ND1-N 3.14Å; H255-T257 PolarHBondContact ND1-OG1 3.2Å; H255-T257 PolarHBondContact O-N 3.08Å; H255-T257 VanDerWaalsContact O-N 3.14Å; H255-E258 VanDerWaalsContact O-CA 3.32Å; H255-E258 WeakPolarHBondContact O-CA 3.39Å; H255-E258 PolarHBondContact O-N 2.88Å; H255-L260 HydrophobicContact CB-CD1 3.59Å; H255-L260 HydrophobicContact CB-CG 3.63Å; H255-L260 WeakPolarHBondContact CB-O 3.43Å; H255-L260 PolarHBondContact N-O 2.8Å; H255-F296 HydrophobicContact CB-CD2 4.06Å; H255-F296 HydrophobicContact CB-CE1 4.49Å; H255-F296 HydrophobicContact CB-CE2 3.72Å; H255-F296 HydrophobicContact CB-CZ 3.98Å; H255-F296 AromaticContact CD2-CD1 3.86Å; H255-F296 AromaticContact CD2-CE1 3.74Å; H255-G300 WeakPolarHBondContact NE2-CA 3.49Å; H255-G300 PolarHBondContact NE2-O 3.39Å; H255-G300 VanDerWaalsContact NE2-O 3.13Å
256P92.6Very high95.8Very high27 Ų2728.5 Ų28.518%0.17516%0.159CC..THydrogen-bonded Turntrans-54.1-33.4-180-30.636.9000115.8H203 E258 P298H203-P256 PolarHBondContact CD2-O 3.17Å; H203-P256 VanDerWaalsContact CE1-CA 3.5Å; H203-P256 WeakPolarHBondContact CE1-CA 3.39Å; H203-P256 VanDerWaalsContact CE1-CB 3.47Å; H203-P256 WeakPolarHBondContact CE1-CB 3.28Å; H203-P256 PolarHBondContact NE2-O 3.04Å; P256-E258 PolarHBondContact O-N 2.89Å; P256-P298 WeakPolarHBondContact CG-O 3.14Å
257T91.8Very high96.1Very high80 Ų8026 Ų2649%0.49114%0.138SC..THydrogen-bonded Turntrans-77.6-3175.2670000114H255 K259H255-T257 PolarHBondContact CE1-OG1 2.84Å; H255-T257 PolarHBondContact ND1-N 3Å; H255-T257 VanDerWaalsContact ND1-N 3.14Å; H255-T257 PolarHBondContact ND1-OG1 3.2Å; H255-T257 PolarHBondContact O-N 3.08Å; H255-T257 VanDerWaalsContact O-N 3.14Å; T257-K259 WeakPolarHBondContact O-CG 3.26Å; T257-K259 PolarHBondContact O-N 2.81Å
258E91.1Very high96.1Very high52 Ų5228.6 Ų28.624%0.24315%0.149CC..SBendtrans59.9-0.4-178.4-50.5-164.6162.200117.1K212 L254 H255 P256 L260 S275K212-E258 HydrophobicContact CD-CB 4.48Å; K212-E258 WeakPolarHBondContact CD-OE2 3.5Å; L254-E258 HydrophobicContact CD1-CB 4.46Å; L254-E258 HydrophobicContact CD2-CB 4.26Å; L254-E258 HydrophobicContact CD2-CG 3.99Å; L254-E258 HydrophobicContact CG-CB 4.48Å; L254-E258 HydrophobicContact CG-CG 4.47Å; H255-E258 VanDerWaalsContact O-CA 3.32Å; H255-E258 WeakPolarHBondContact O-CA 3.39Å; H255-E258 PolarHBondContact O-N 2.88Å; P256-E258 PolarHBondContact O-N 2.89Å; E258-L260 VanDerWaalsContact C-N 3.34Å; E258-S275 VanDerWaalsContact O-CB 3.26Å; E258-S275 WeakPolarHBondContact O-CB 3.49Å; E258-S275 PolarHBondContact O-OG 2.88Å
259K91.9Very high96.1Very high148 Ų14827.3 Ų27.364%0.64314%0.14SC*.SBendtrans-77.9-18.2-178.4-65.8179.7-175.6-178.90114.2T257 S275T257-K259 WeakPolarHBondContact O-CG 3.26Å; T257-K259 PolarHBondContact O-N 2.81Å; K259-S275 PolarHBondContact O-N 2.89Å; K259-S275 VanDerWaalsContact O-N 3.13Å; K259-S275 PolarHBondContact O-OG 2.84Å
260L94.4Very high96Very high23 Ų2327.3 Ų27.312%0.1214%0.14CC..EExtended strand (participates in β ladder)trans-144.4159.8-178.269.295.4000110.5H255 E258 R272 L273 L281 F296 T317H255-L260 HydrophobicContact CB-CD1 3.59Å; H255-L260 HydrophobicContact CB-CG 3.63Å; H255-L260 WeakPolarHBondContact CB-O 3.43Å; H255-L260 PolarHBondContact N-O 2.8Å; E258-L260 VanDerWaalsContact C-N 3.34Å; L260-R272 HydrophobicContact CD1-CG 4.09Å; L260-L273 CarbonylContact C-O 3.58Å; L260-L273 WeakPolarHBondContact CA-O 3.32Å; L260-L273 WeakPolarHBondContact CB-O 3.11Å; L260-L281 HydrophobicContact CB-CD1 4.45Å; L260-F296 HydrophobicContact CD1-CE1 4.16Å; L260-F296 HydrophobicContact CD1-CE2 4.02Å; L260-F296 HydrophobicContact CD1-CZ 3.36Å; L260-T317 HydrophobicContact CD1-CG2 4.24Å; L260-T317 HydrophobicContact CD2-CG2 4.3Å
261L96Very high96Very high0 Ų027.6 Ų27.60%014%0.14CC..EExtended strand (participates in β ladder)trans-137.5158.9174.262.481000109.9V214 I221 V252 S253 L254 R272 L273V214-L261 HydrophobicContact CG1-CD2 4Å; I221-L261 HydrophobicContact CD1-CD1 3.88Å; I221-L261 HydrophobicContact CG2-CD2 3.97Å; V252-L261 HydrophobicContact CG2-CD1 4.18Å; S253-L261 CarbonylContact O-C 3.57Å; S253-L261 VanDerWaalsContact O-CA 3.26Å; S253-L261 WeakPolarHBondContact O-CA 3.38Å; S253-L261 WeakPolarHBondContact O-CB 3.35Å; L254-L261 HydrophobicContact CD1-CB 4.27Å; L261-R272 WeakPolarHBondContact O-CA 3.44Å; L261-L273 HydrophobicContact CD1-CB 3.82Å; L261-L273 HydrophobicContact CD1-CD1 3.92Å; L261-L273 HydrophobicContact CD1-CG 3.97Å; L261-L273 HydrophobicContact CG-CB 4.19Å; L261-L273 PolarHBondContact N-O 2.73Å; L261-L273 PolarHBondContact O-N 2.77Å
262V97.2Very high95.8Very high0 Ų029.5 Ų29.50%015%0.147CC..EExtended strand (participates in β ladder)trans-116.7149167.1-69.70000110V252 S253 I270 Y271 R272 V294 F296 F303V252-V262 CarbonylContact C-O 3.59Å; V252-V262 WeakPolarHBondContact CA-O 3.36Å; S253-V262 PolarHBondContact N-O 2.95Å; S253-V262 PolarHBondContact O-N 2.98Å; V262-I270 HydrophobicContact CB-CG2 4.14Å; V262-I270 HydrophobicContact CG1-CG2 4.36Å; V262-Y271 CarbonylContact C-O 3.57Å; V262-Y271 VanDerWaalsContact CA-O 3.27Å; V262-Y271 WeakPolarHBondContact CA-O 3.27Å; V262-R272 HydrophobicContact CG1-CB 4.13Å; V262-R272 HydrophobicContact CG1-CG 3.85Å; V262-V294 HydrophobicContact CB-CG2 4.49Å; V262-V294 HydrophobicContact CG2-CB 4.35Å; V262-V294 HydrophobicContact CG2-CG2 3.79Å; V262-F296 HydrophobicContact CB-CE2 4.16Å; V262-F296 HydrophobicContact CB-CZ 4.13Å; V262-F296 HydrophobicContact CG1-CE1 4.24Å; V262-F296 HydrophobicContact CG1-CE2 4.02Å; V262-F296 HydrophobicContact CG1-CZ 3.49Å; V262-F296 VanDerWaalsContact CG1-CZ 3.49Å; V262-F296 HydrophobicContact CG2-CD2 3.97Å; V262-F296 HydrophobicContact CG2-CE1 4.45Å; V262-F296 HydrophobicContact CG2-CE2 3.51Å; V262-F296 HydrophobicContact CG2-CZ 3.77Å; V262-F303 HydrophobicContact CG1-CD1 4.26Å; V262-F303 HydrophobicContact CG1-CD2 4.47Å; V262-F303 HydrophobicContact CG1-CE1 4.08Å; V262-F303 HydrophobicContact CG1-CE2 4.31Å; V262-F303 HydrophobicContact CG1-CG 4.44Å; V262-F303 HydrophobicContact CG1-CZ 4.09Å; V262-F303 HydrophobicContact CG2-CB 4.48Å; V262-F303 HydrophobicContact CG2-CD2 4.3Å; V262-F303 HydrophobicContact CG2-CG 4.31Å
263C97.9Very high95.7Very high0 Ų029.5 Ų29.50%015%0.147CC..EExtended strand (participates in β ladder)trans-146.5159.6174.464.80000111I221 L245 V249 S251 V252 I270 Y271I221-C263 HydrophobicContact CD1-CB 3.49Å; I221-C263 VanDerWaalsContact CD1-CB 3.49Å; I221-C263 WeakPolarHBondContact CD1-SG 3.32Å; I221-C263 HydrophobicContact CG1-CB 4.5Å; L245-C263 WeakPolarHBondContact CD1-SG 3.31Å; V249-C263 HydrophobicContact CG1-CB 3.89Å; S251-C263 WeakPolarHBondContact O-CA 3.38Å; S251-C263 WeakPolarHBondContact O-CB 3.41Å; V252-C263 HydrophobicContact CB-CB 4.27Å; V252-C263 HydrophobicContact CG2-CB 4.19Å; C263-I270 CarbonylContact O-C 3.54Å; C263-I270 VanDerWaalsContact O-CA 3.32Å; C263-I270 WeakPolarHBondContact O-CA 2.97Å; C263-Y271 PolarHBondContact N-O 2.86Å; C263-Y271 PolarHBondContact O-N 3.01Å
264G97.8Very high95.6Very high1 Ų131.4 Ų31.41%0.0116%0.157CC..EExtended strand (participates in β ladder)trans-146.8151.6177.900000111.3N250 S251N250-G264 PolarHBondContact N-O 2.81Å; S251-G264 PolarHBondContact N-O 2.88Å; S251-G264 VanDerWaalsContact N-O 3.14Å; S251-G264 PolarHBondContact O-N 3.45Å
265G97.5Very high95.5Very high2 Ų231.4 Ų31.42%0.02116%0.157CC..EExtended strand (participates in β ladder)trans-150.5-155.6-173.800000114.1P248 D267 H268 L291P248-G265 WeakPolarHBondContact O-CA 3.24Å; G265-D267 VanDerWaalsContact C-N 3.26Å; G265-D267 PolarHBondContact O-N 2.8Å; G265-H268 PolarHBondContact O-N 2.84Å; G265-L291 PolarHBondContact O-N 2.98Å
266D98.2Very high95.3Very high71 Ų7136.8 Ų36.838%0.3818%0.182SC..THydrogen-bonded Turntrans-73.5-12.4-174.6-70.9-9.6000114.3P248 N250 H268P248-D266 PolarHBondContact O-N 2.95Å; N250-D266 PolarHBondContact ND2-OD1 3.12Å; D266-H268 VanDerWaalsContact C-N 3.31Å; D266-H268 PolarHBondContact O-CD2 3.41Å; D266-H268 PolarHBondContact O-NE2 3.26Å
267D97.5Very high95.3Very high46 Ų4639.5 Ų39.525%0.24620%0.199CC..THydrogen-bonded Turntrans-88.62.9179.268.7-3.5000114.2C247 G265 V269 Y271C247-D267 HydrophobicContact CB-CB 4.07Å; C247-D267 PolarHBondContact SG-OD2 3.43Å; G265-D267 VanDerWaalsContact C-N 3.26Å; G265-D267 PolarHBondContact O-N 2.8Å; D267-V269 PolarHBondContact O-N 2.78Å; D267-V269 PolarHBondContact OD1-N 3.04Å; D267-V269 VanDerWaalsContact OD1-N 3.1Å; D267-Y271 VanDerWaalsContact OD2-CE2 3.27Å; D267-Y271 WeakPolarHBondContact OD2-CE2 3.32Å; D267-Y271 VanDerWaalsContact OD2-CZ 3.3Å; D267-Y271 PolarHBondContact OD2-OH 2.76Å
268H96.9Very high95.3Very high69 Ų6936.5 Ų36.532%0.31918%0.183SC..SBendtrans69.111176.1-37.2165.3000114G265 D266 G289 P290 L291G265-H268 PolarHBondContact O-N 2.84Å; D266-H268 VanDerWaalsContact C-N 3.31Å; D266-H268 PolarHBondContact O-CD2 3.41Å; D266-H268 PolarHBondContact O-NE2 3.26Å; H268-G289 WeakPolarHBondContact CB-O 3.1Å; H268-G289 PolarHBondContact CD2-O 3.3Å; H268-G289 VanDerWaalsContact CG-C 3.44Å; H268-P290 WeakPolarHBondContact NE2-CD 3.15Å; H268-L291 VanDerWaalsContact CA-CD1 3.46Å
269V96.5Very high95.5Very high17 Ų1739.7 Ų39.710%0.10320%0.199CC..EExtended strand (participates in β ladder)trans-103.3141.3-179.6-178.90000109.7D267 Y271 T283 K285D267-V269 PolarHBondContact O-N 2.78Å; D267-V269 PolarHBondContact OD1-N 3.04Å; D267-V269 VanDerWaalsContact OD1-N 3.1Å; V269-Y271 HydrophobicContact CB-CE2 3.86Å; V269-Y271 HydrophobicContact CG1-CD1 4.43Å; V269-Y271 HydrophobicContact CG1-CD2 4.27Å; V269-Y271 HydrophobicContact CG1-CE1 4.09Å; V269-Y271 HydrophobicContact CG1-CE2 3.92Å; V269-Y271 HydrophobicContact CG1-CG 4.5Å; V269-T283 HydrophobicContact CG1-CG2 4.41Å; V269-K285 HydrophobicContact CG2-CG 4.3Å
270I97.4Very high95.6Very high1 Ų136.9 Ų36.91%0.00519%0.189CC..EExtended strand (participates in β ladder)trans-94.8125.8164.3-58.9166.3000107.7V262 C263 T283 C284 L291 F303 W315V262-I270 HydrophobicContact CB-CG2 4.14Å; V262-I270 HydrophobicContact CG1-CG2 4.36Å; C263-I270 CarbonylContact O-C 3.54Å; C263-I270 VanDerWaalsContact O-CA 3.32Å; C263-I270 WeakPolarHBondContact O-CA 2.97Å; I270-T283 CarbonylContact O-C 3.54Å; I270-T283 WeakPolarHBondContact O-CA 3.15Å; I270-C284 HydrophobicContact CB-CB 4.09Å; I270-C284 PolarHBondContact N-O 2.9Å; I270-C284 PolarHBondContact O-N 2.86Å; I270-L291 HydrophobicContact CB-CD2 4.47Å; I270-L291 HydrophobicContact CD1-CD2 3.79Å; I270-L291 HydrophobicContact CG1-CD2 3.16Å; I270-F303 HydrophobicContact CD1-CE2 3.93Å; I270-F303 HydrophobicContact CG2-CE2 3.82Å; I270-F303 HydrophobicContact CG2-CZ 4.28Å; I270-W315 HydrophobicContact CD1-CD2 4.15Å; I270-W315 VanDerWaalsContact CD1-CE2 3.44Å; I270-W315 HydrophobicContact CD1-CG 4.45Å; I270-W315 HydrophobicContact CD1-CZ2 3.7Å; I270-W315 VanDerWaalsContact CD1-NE1 3.31Å
271Y96.5Very high95.5Very high23 Ų2339.3 Ų39.39%0.0920%0.202CC..EExtended strand (participates in β ladder)trans-101.4129.3172.8-60.4-91.7000109.4L245 V262 C263 D267 V269 I280 T283L245-Y271 HydrophobicContact CD1-CD2 4.03Å; L245-Y271 HydrophobicContact CD1-CG 4.47Å; L245-Y271 HydrophobicContact CD2-CG 4.46Å; V262-Y271 CarbonylContact C-O 3.57Å; V262-Y271 VanDerWaalsContact CA-O 3.27Å; V262-Y271 WeakPolarHBondContact CA-O 3.27Å; C263-Y271 PolarHBondContact N-O 2.86Å; C263-Y271 PolarHBondContact O-N 3.01Å; D267-Y271 VanDerWaalsContact OD2-CE2 3.27Å; D267-Y271 WeakPolarHBondContact OD2-CE2 3.32Å; D267-Y271 VanDerWaalsContact OD2-CZ 3.3Å; D267-Y271 PolarHBondContact OD2-OH 2.76Å; V269-Y271 HydrophobicContact CB-CE2 3.86Å; V269-Y271 HydrophobicContact CG1-CD1 4.43Å; V269-Y271 HydrophobicContact CG1-CD2 4.27Å; V269-Y271 HydrophobicContact CG1-CE1 4.09Å; V269-Y271 HydrophobicContact CG1-CE2 3.92Å; V269-Y271 HydrophobicContact CG1-CG 4.5Å; Y271-I280 HydrophobicContact CD1-CD1 4.12Å; Y271-I280 HydrophobicContact CD1-CG1 4.35Å; Y271-I280 HydrophobicContact CD1-CG2 4.14Å; Y271-I280 HydrophobicContact CE1-CD1 4.29Å; Y271-T283 HydrophobicContact CD1-CG2 3.83Å; Y271-T283 HydrophobicContact CE1-CG2 3.85Å
272R95.9Very high95.4Very high40 Ų4041.1 Ų41.115%0.15121%0.211CC..EExtended strand (participates in β ladder)trans-101.1117.1168.4-162.1168.161.4108.15.7107.8L260 L261 V262 L281 E282 T317L260-R272 HydrophobicContact CD1-CG 4.09Å; L261-R272 WeakPolarHBondContact O-CA 3.44Å; V262-R272 HydrophobicContact CG1-CB 4.13Å; V262-R272 HydrophobicContact CG1-CG 3.85Å; R272-L281 WeakPolarHBondContact O-CB 3.26Å; R272-L281 PolarHBondContact O-N 2.76Å; R272-E282 HydrophobicContact CB-CB 4.08Å; R272-E282 IonicContact CZ-OE2 3.44Å; R272-E282 VanDerWaalsContact CZ-OE2 3.3Å; R272-E282 PolarHBondContact N-O 3.15Å; R272-E282 IonicContact NE-OE2 2.89Å; R272-E282 PolarHBondContact NE-OE2 3.01Å; R272-E282 VanDerWaalsContact NE-OE2 3.07Å; R272-E282 IonicContact NH2-OE2 3.78Å; R272-E282 PolarHBondContact NH2-OE2 2.81Å; R272-E282 PolarHBondContact O-N 2.84Å; R272-T317 PolarHBondContact NH1-O 2.97Å
273L95.7Very high95.2Very high0 Ų044.3 Ų44.30%023%0.23CC..EExtended strand (participates in β ladder)trans-116.6148.9-172.8-50.2-175.4000110.7I221 L245 L260 L261 S275 E279 I280I221-L273 HydrophobicContact CD1-CD1 3.91Å; L245-L273 HydrophobicContact CD2-CD1 4.4Å; L260-L273 CarbonylContact C-O 3.58Å; L260-L273 WeakPolarHBondContact CA-O 3.32Å; L260-L273 WeakPolarHBondContact CB-O 3.11Å; L261-L273 HydrophobicContact CD1-CB 3.82Å; L261-L273 HydrophobicContact CD1-CD1 3.92Å; L261-L273 HydrophobicContact CD1-CG 3.97Å; L261-L273 HydrophobicContact CG-CB 4.19Å; L261-L273 PolarHBondContact N-O 2.73Å; L261-L273 PolarHBondContact O-N 2.77Å; L273-S275 PolarHBondContact O-N 3.42Å; L273-E279 CarbonylContact C-O 3.57Å; L273-E279 VanDerWaalsContact CA-O 3.22Å; L273-E279 WeakPolarHBondContact CA-O 3.41Å; L273-I280 HydrophobicContact CD2-CB 3.98Å; L273-I280 HydrophobicContact CD2-CG1 3.47Å; L273-I280 VanDerWaalsContact CD2-CG1 3.47Å; L273-I280 HydrophobicContact CD2-CG2 4.36Å
274N94.6Very high95.1Very high40 Ų4044.6 Ų44.621%0.21423%0.232CC..EExtended strand (participates in β ladder)trans-63.5129.8157.8-179.6-60.9000108.4E276 T277 G278 E279 L281N274-E276 VanDerWaalsContact C-N 3.31Å; N274-E276 PolarHBondContact O-N 2.79Å; N274-E276 WeakPolarHBondContact OD1-CA 3.33Å; N274-E276 PolarHBondContact OD1-N 2.69Å; N274-T277 VanDerWaalsContact CB-OG1 3.31Å; N274-T277 WeakPolarHBondContact CB-OG1 3.38Å; N274-T277 VanDerWaalsContact CG-OG1 3.28Å; N274-T277 PolarHBondContact OD1-N 3.23Å; N274-T277 PolarHBondContact OD1-OG1 2.88Å; N274-G278 VanDerWaalsContact O-CA 3.3Å; N274-G278 WeakPolarHBondContact O-CA 3.47Å; N274-G278 PolarHBondContact O-N 2.89Å; N274-E279 HydrophobicContact CB-CB 4.25Å; N274-E279 PolarHBondContact N-O 2.84Å; N274-L281 HydrophobicContact CB-CD1 4.42Å; N274-L281 HydrophobicContact CB-CD2 4.36Å; N274-L281 HydrophobicContact CB-CG 4.47Å
275S92.7Very high94.9Very high1 Ų151.8 Ų51.81%0.00726%0.263CS..THydrogen-bonded Turntrans-74.6-18.9-173.163.90000114.2E258 K259 L273E258-S275 VanDerWaalsContact O-CB 3.26Å; E258-S275 WeakPolarHBondContact O-CB 3.49Å; E258-S275 PolarHBondContact O-OG 2.88Å; K259-S275 PolarHBondContact O-N 2.89Å; K259-S275 VanDerWaalsContact O-N 3.13Å; K259-S275 PolarHBondContact O-OG 2.84Å; L273-S275 PolarHBondContact O-N 3.42Å
276E90.9Very high94.7Very high131 Ų13153 Ų5361%0.61228%0.275SS*.THydrogen-bonded Turntrans-98-38.5-178.1-64179.2178.100112.1F243 N274F243-E276 WeakPolarHBondContact CZ-O 3.26Å; N274-E276 VanDerWaalsContact C-N 3.31Å; N274-E276 PolarHBondContact O-N 2.79Å; N274-E276 WeakPolarHBondContact OD1-CA 3.33Å; N274-E276 PolarHBondContact OD1-N 2.69Å
277T92.7Very high94.6Very high85 Ų8550.1 Ų50.152%0.52126%0.26SS..THydrogen-bonded Turntrans-100.3-20.4-176.168.60000113.4F243 N274 E279F243-T277 VanDerWaalsContact CE1-O 3.3Å; F243-T277 WeakPolarHBondContact CE1-O 3.08Å; N274-T277 VanDerWaalsContact CB-OG1 3.31Å; N274-T277 WeakPolarHBondContact CB-OG1 3.38Å; N274-T277 VanDerWaalsContact CG-OG1 3.28Å; N274-T277 PolarHBondContact OD1-N 3.23Å; N274-T277 PolarHBondContact OD1-OG1 2.88Å; T277-E279 PolarHBondContact O-N 2.85Å; T277-E279 WeakPolarHBondContact OG1-CB 3.42Å; T277-E279 PolarHBondContact OG1-N 2.83Å
278G92.6Very high94.6Very high16 Ų1656 Ų5617%0.16528%0.283CS..  trans71.48.8-172.800000114.2F243 N274 I280F243-G278 VanDerWaalsContact CE1-N 3.26Å; N274-G278 VanDerWaalsContact O-CA 3.3Å; N274-G278 WeakPolarHBondContact O-CA 3.47Å; N274-G278 PolarHBondContact O-N 2.89Å; G278-I280 PolarHBondContact O-N 3.35Å
279E94.5Very high94.7Very high120 Ų12053 Ų5356%0.56127%0.271SS*.  trans-59.7130.4176.1-178.5-177.3-176.500110.5L273 N274 T277 L281L273-E279 CarbonylContact C-O 3.57Å; L273-E279 VanDerWaalsContact CA-O 3.22Å; L273-E279 WeakPolarHBondContact CA-O 3.41Å; N274-E279 HydrophobicContact CB-CB 4.25Å; N274-E279 PolarHBondContact N-O 2.84Å; T277-E279 PolarHBondContact O-N 2.85Å; T277-E279 WeakPolarHBondContact OG1-CB 3.42Å; T277-E279 PolarHBondContact OG1-N 2.83Å; E279-L281 HydrophobicContact CG-CD2 4.44Å; E279-L281 PolarHBondContact O-N 3.3Å; E279-L281 VanDerWaalsContact O-N 3.15Å
280I94.2Very high94.7Very high88 Ų8853.7 Ų53.745%0.45128%0.276SS..EExtended strand (participates in β ladder)trans-73.6105.2174-59.2168.6000108.6Y271 L273 G278 T283Y271-I280 HydrophobicContact CD1-CD1 4.12Å; Y271-I280 HydrophobicContact CD1-CG1 4.35Å; Y271-I280 HydrophobicContact CD1-CG2 4.14Å; Y271-I280 HydrophobicContact CE1-CD1 4.29Å; L273-I280 HydrophobicContact CD2-CB 3.98Å; L273-I280 HydrophobicContact CD2-CG1 3.47Å; L273-I280 VanDerWaalsContact CD2-CG1 3.47Å; L273-I280 HydrophobicContact CD2-CG2 4.36Å; G278-I280 PolarHBondContact O-N 3.35Å; I280-T283 HydrophobicContact CG2-CG2 3.78Å
281L93.5Very high94.8Very high75 Ų7553.6 Ų53.639%0.39328%0.275SS..EExtended strand (participates in β ladder)trans-77.9-35.6176.1-55.5177.5000111L260 R272 N274 E279L260-L281 HydrophobicContact CB-CD1 4.45Å; R272-L281 WeakPolarHBondContact O-CB 3.26Å; R272-L281 PolarHBondContact O-N 2.76Å; N274-L281 HydrophobicContact CB-CD1 4.42Å; N274-L281 HydrophobicContact CB-CD2 4.36Å; N274-L281 HydrophobicContact CB-CG 4.47Å; E279-L281 HydrophobicContact CG-CD2 4.44Å; E279-L281 PolarHBondContact O-N 3.3Å; E279-L281 VanDerWaalsContact O-N 3.15Å
282E92.9Very high94.9Very high38 Ų3854.7 Ų54.718%0.17828%0.281CS..EExtended strand (participates in β ladder)trans-159.2151-176.6-168.5171-176.500112.4R272 V319R272-E282 HydrophobicContact CB-CB 4.08Å; R272-E282 IonicContact CZ-OE2 3.44Å; R272-E282 VanDerWaalsContact CZ-OE2 3.3Å; R272-E282 PolarHBondContact N-O 3.15Å; R272-E282 IonicContact NE-OE2 2.89Å; R272-E282 PolarHBondContact NE-OE2 3.01Å; R272-E282 VanDerWaalsContact NE-OE2 3.07Å; R272-E282 IonicContact NH2-OE2 3.78Å; R272-E282 PolarHBondContact NH2-OE2 2.81Å; R272-E282 PolarHBondContact O-N 2.84Å; E282-V319 WeakPolarHBondContact OE1-CG2 3.23Å
283T93.6Very high95Very high67 Ų6752.8 Ų52.841%0.41127%0.274SS..EExtended strand (participates in β ladder)trans-121.1110.2171.4620000110V269 I270 Y271 I280V269-T283 HydrophobicContact CG1-CG2 4.41Å; I270-T283 CarbonylContact O-C 3.54Å; I270-T283 WeakPolarHBondContact O-CA 3.15Å; Y271-T283 HydrophobicContact CD1-CG2 3.83Å; Y271-T283 HydrophobicContact CE1-CG2 3.85Å; I280-T283 HydrophobicContact CG2-CG2 3.78Å
284C94.4Very high95.2Very high6 Ų652.8 Ų52.84%0.04127%0.274CS..EExtended strand (participates in β ladder)trans-93.2117.5-179.9-42.10000109.5I270 W315I270-C284 HydrophobicContact CB-CB 4.09Å; I270-C284 PolarHBondContact N-O 2.9Å; I270-C284 PolarHBondContact O-N 2.86Å; C284-W315 HydrophobicContact CB-CD2 4.41Å; C284-W315 HydrophobicContact CB-CE3 3.74Å; C284-W315 HydrophobicContact CB-CH2 4.18Å; C284-W315 HydrophobicContact CB-CZ3 3.61Å
285K94.4Very high95.3Very high152 Ų15252 Ų5266%0.66127%0.268SS*.EExtended strand (participates in β ladder)trans-108.3142.2179.5-62.7-176.4179.4-178.50110.1V269V269-K285 HydrophobicContact CG2-CG 4.3Å
286G92.3Very high95.5Very high26 Ų2652.4 Ų52.427%0.26827%0.27SS..  trans163.2-20.1176.700000114.6F288 R313G286-F288 WeakPolarHBondContact O-CE2 3.5Å; G286-R313 PolarHBondContact O-NH1 2.71Å; G286-R313 PolarHBondContact O-NH2 3.13Å
287H97.1Very high95.7Very high12 Ų1246.2 Ų46.26%0.05624%0.241CC..  trans-75149168.5-79.6-75.9000111.9L291 S305 S307 D309 T311 R313H287-L291 HydrophobicContact CB-CD1 4.08Å; H287-S305 PolarHBondContact NE2-OG 2.93Å; H287-S307 WeakPolarHBondContact ND1-CB 3.33Å; H287-D309 WeakPolarHBondContact CA-OD2 3.39Å; H287-D309 IonicContact CG-OD2 3.95Å; H287-D309 IonicContact ND1-OD1 3.11Å; H287-D309 PolarHBondContact ND1-OD1 2.72Å; H287-D309 IonicContact ND1-OD2 3.06Å; H287-D309 PolarHBondContact ND1-OD2 3.32Å; H287-D309 VanDerWaalsContact ND1-OD2 3.11Å; H287-T311 PolarHBondContact CE1-OG1 3.19Å; H287-T311 PolarHBondContact ND1-OG1 3.01Å; H287-R313 PolarHBondContact CE1-NH1 3.41Å; H287-R313 VanDerWaalsContact CG-NH1 3.32Å; H287-R313 PolarHBondContact ND1-NH1 3.48Å
288F97.3Very high95.8Very high168 Ų16844.3 Ų44.374%0.73723%0.23SC*.SBendtrans-11112-179.5-61.8-79.1000113.1G286 D309G286-F288 WeakPolarHBondContact O-CE2 3.5Å; F288-D309 HydrophobicContact CB-CB 4.2Å; F288-D309 PolarHBondContact N-OD2 2.85Å
289G98.3Very high95.8Very high6 Ų646.2 Ų46.26%0.06224%0.236CC..SBendtrans-157.5172.5176.200000111.4H268 S307H268-G289 WeakPolarHBondContact CB-O 3.1Å; H268-G289 PolarHBondContact CD2-O 3.3Å; H268-G289 VanDerWaalsContact CG-C 3.44Å; G289-S307 PolarHBondContact O-OG 2.93Å
290P98.5Very high95.7Very high32 Ų3240.6 Ų40.621%0.20821%0.211CC..  trans-50.3141.9179.3-32.638.1000112.5H268 S307 E308H268-P290 WeakPolarHBondContact NE2-CD 3.15Å; P290-S307 CarbonylContact O-C 3.57Å; P290-S307 VanDerWaalsContact O-CA 3.23Å; P290-S307 WeakPolarHBondContact O-CA 3.4Å; P290-S307 WeakPolarHBondContact O-CB 3.38Å; P290-S307 PolarHBondContact O-OG 2.57Å; P290-E308 HydrophobicContact CB-CB 4.33Å; P290-E308 HydrophobicContact CG-CB 4.43Å; P290-E308 PolarHBondContact O-N 2.75Å
291L98.6Very high95.8Very high0 Ų040.8 Ų40.80%021%0.21CC..EExtended strand (participates in β ladder)trans-83.3133.8171-78.581.9000109N250 G265 H268 I270 H287 V294N250-L291 WeakPolarHBondContact CB-O 3.27Å; N250-L291 PolarHBondContact ND2-O 2.85Å; G265-L291 PolarHBondContact O-N 2.98Å; H268-L291 VanDerWaalsContact CA-CD1 3.46Å; I270-L291 HydrophobicContact CB-CD2 4.47Å; I270-L291 HydrophobicContact CD1-CD2 3.79Å; I270-L291 HydrophobicContact CG1-CD2 3.16Å; H287-L291 HydrophobicContact CB-CD1 4.08Å; L291-V294 HydrophobicContact CD2-CG1 3.92Å
292H98.6Very high95.9Very high46 Ų4637.3 Ų37.321%0.21319%0.191CC..EExtended strand (participates in β ladder)trans-104.6-27176-69.5-62.3000112.7V19 S251 G306 E308V19-H292 WeakPolarHBondContact O-CB 3.29Å; S251-H292 WeakPolarHBondContact CB-O 3.44Å; H292-G306 PolarHBondContact N-O 2.6Å; H292-E308 PolarHBondContact CD2-N 2.97Å; H292-E308 IonicContact CD2-OE2 2.73Å; H292-E308 IonicContact CE1-OE2 3.12Å; H292-E308 PolarHBondContact CE1-OE2 2.95Å; H292-E308 IonicContact NE2-OE2 3.32Å; H292-E308 PolarHBondContact NE2-OE2 3.24Å
293C98.5Very high96.1Very high0 Ų035.5 Ų35.50%018%0.183CC..EExtended strand (participates in β ladder)trans-151.2138.8-174.848.20000111.2I22 S251 S305 G306I22-C293 HydrophobicContact CG1-CB 4.33Å; S251-C293 WeakPolarHBondContact OG-CA 3.33Å; C293-S305 CarbonylContact O-C 3.52Å; C293-S305 VanDerWaalsContact O-CA 3.3Å; C293-S305 WeakPolarHBondContact O-CA 3.19Å; C293-G306 PolarHBondContact N-O 2.84Å; C293-G306 PolarHBondContact O-N 3.3Å; C293-G306 VanDerWaalsContact SG-CA 3.57Å
294V98.4Very high96.3Very high0 Ų032.3 Ų32.30%016%0.163CC..EExtended strand (participates in β ladder)trans-137.2137170.1-450000109.2S251 V262 L291 A304S251-V294 PolarHBondContact OG-N 3.16Å; V262-V294 HydrophobicContact CB-CG2 4.49Å; V262-V294 HydrophobicContact CG2-CB 4.35Å; V262-V294 HydrophobicContact CG2-CG2 3.79Å; L291-V294 HydrophobicContact CD2-CG1 3.92Å; V294-A304 CarbonylContact C-O 3.55Å; V294-A304 VanDerWaalsContact CA-O 3.26Å; V294-A304 WeakPolarHBondContact CA-O 3.41Å
295R97.9Very high96.5Very high22 Ų2232 Ų328%0.08316%0.161CC..EExtended strand (participates in β ladder)trans-146.1130178.4-66.4-63.5176.2-111.711.2111.5I22 Y24 D199 S251 V252 F303 A304I22-R295 HydrophobicContact CB-CG 4.18Å; I22-R295 HydrophobicContact CG2-CB 4.16Å; I22-R295 HydrophobicContact CG2-CG 4.15Å; I22-R295 WeakPolarHBondContact O-CG 3.45Å; Y24-R295 HydrophobicContact CD2-CB 4.01Å; Y24-R295 HydrophobicContact CE2-CB 4.29Å; Y24-R295 WeakPolarHBondContact CE2-O 3.5Å; D199-R295 IonicContact OD1-CZ 3.24Å; D199-R295 IonicContact OD1-NH2 3.89Å; D199-R295 PolarHBondContact OD1-NH2 3.2Å; D199-R295 IonicContact OD2-CZ 2.74Å; D199-R295 IonicContact OD2-NH1 2.93Å; D199-R295 PolarHBondContact OD2-NH1 3.04Å; D199-R295 IonicContact OD2-NH2 3.3Å; D199-R295 PolarHBondContact OD2-NH2 2.83Å; S251-R295 PolarHBondContact OG-NH1 2.85Å; S251-R295 VanDerWaalsContact OG-NH1 3.14Å; V252-R295 PolarHBondContact O-NH1 2.92Å; R295-F303 CarbonylContact O-C 3.53Å; R295-F303 WeakPolarHBondContact O-CA 3.18Å; R295-F303 VanDerWaalsContact O-CB 3.26Å; R295-F303 WeakPolarHBondContact O-CB 3.47Å; R295-A304 PolarHBondContact N-O 3.43Å; R295-A304 PolarHBondContact O-N 3.37Å
296F97Very high96.7Very high11 Ų1124.8 Ų24.85%0.04813%0.13CC..EExtended strand (participates in β ladder)trans-66.4146.5164.9-78.6-70.7000111.1Y24 S253 L254 H255 L260 V262 F303 T317Y24-F296 WeakPolarHBondContact CD2-O 3.49Å; S253-F296 WeakPolarHBondContact O-CE2 3.3Å; S253-F296 PolarHBondContact OG-N 2.88Å; S253-F296 VanDerWaalsContact OG-N 3.07Å; L254-F296 WeakPolarHBondContact O-CD2 3.32Å; H255-F296 HydrophobicContact CB-CD2 4.06Å; H255-F296 HydrophobicContact CB-CE1 4.49Å; H255-F296 HydrophobicContact CB-CE2 3.72Å; H255-F296 HydrophobicContact CB-CZ 3.98Å; H255-F296 AromaticContact CD2-CD1 3.86Å; H255-F296 AromaticContact CD2-CE1 3.74Å; L260-F296 HydrophobicContact CD1-CE1 4.16Å; L260-F296 HydrophobicContact CD1-CE2 4.02Å; L260-F296 HydrophobicContact CD1-CZ 3.36Å; V262-F296 HydrophobicContact CB-CE2 4.16Å; V262-F296 HydrophobicContact CB-CZ 4.13Å; V262-F296 HydrophobicContact CG1-CE1 4.24Å; V262-F296 HydrophobicContact CG1-CE2 4.02Å; V262-F296 HydrophobicContact CG1-CZ 3.49Å; V262-F296 VanDerWaalsContact CG1-CZ 3.49Å; V262-F296 HydrophobicContact CG2-CD2 3.97Å; V262-F296 HydrophobicContact CG2-CE1 4.45Å; V262-F296 HydrophobicContact CG2-CE2 3.51Å; V262-F296 HydrophobicContact CG2-CZ 3.77Å; F296-F303 HydrophobicContact CD1-CB 3.69Å; F296-F303 HydrophobicContact CD1-CD1 4.12Å; F296-F303 HydrophobicContact CD1-CG 4.31Å; F296-F303 HydrophobicContact CE1-CB 4.02Å; F296-F303 AromaticContact CE1-CD1 3.64Å; F296-F303 HydrophobicContact CE1-CD1 3.64Å; F296-F303 HydrophobicContact CE1-CE1 4.48Å; F296-F303 HydrophobicContact CE1-CG 4.15Å; F296-F303 HydrophobicContact CG-CB 4.18Å; F296-F303 HydrophobicContact CZ-CD1 4.4Å; F296-T317 HydrophobicContact CE1-CG2 3.93Å; F296-T317 VanDerWaalsContact CE1-OG1 3.31Å; F296-T317 WeakPolarHBondContact CE1-OG1 3.46Å
297S95.2Very high97Very high1 Ų123.6 Ų23.61%0.00712%0.117CC..  trans-63.9154.9159.156.40000110D299 G300 H301 V302S297-D299 VanDerWaalsContact CB-OD1 3.3Å; S297-D299 WeakPolarHBondContact CB-OD1 3.38Å; S297-D299 PolarHBondContact O-N 2.99Å; S297-D299 PolarHBondContact OG-OD1 2.79Å; S297-G300 WeakPolarHBondContact O-CA 3.14Å; S297-G300 PolarHBondContact O-N 2.82Å; S297-H301 PolarHBondContact OG-N 2.76Å; S297-V302 PolarHBondContact N-O 2.97Å; S297-V302 WeakPolarHBondContact OG-CG2 3.19Å; S297-V302 PolarHBondContact OG-N 2.85Å; S297-V302 PolarHBondContact OG-O 3.07Å
298P93.4Very high97.1Very high45 Ų4526.8 Ų26.829%0.29213%0.132SC..THydrogen-bonded Turntrans-63-29.3-177.7-21.231.9000114.2S25 H32 P256 G300S25-P298 WeakPolarHBondContact O-CG 3.42Å; H32-P298 WeakPolarHBondContact ND1-CG 3.48Å; P256-P298 WeakPolarHBondContact CG-O 3.14Å; P298-G300 VanDerWaalsContact C-N 3.29Å
299D92.3Very high97.2Very high55 Ų5520.9 Ų20.929%0.29411%0.108SC..THydrogen-bonded Turntrans-78.2-11.917361.314.1000113.4H32 S297 H301 F323H32-D299 IonicContact CD2-OD2 2.8Å; H32-D299 PolarHBondContact CD2-OD2 2.94Å; H32-D299 IonicContact NE2-OD2 2.69Å; S297-D299 VanDerWaalsContact CB-OD1 3.3Å; S297-D299 WeakPolarHBondContact CB-OD1 3.38Å; S297-D299 PolarHBondContact O-N 2.99Å; S297-D299 PolarHBondContact OG-OD1 2.79Å; D299-H301 VanDerWaalsContact CG-CD2 3.43Å; D299-H301 PolarHBondContact O-N 3.33Å; D299-H301 IonicContact OD1-CD2 3.64Å; D299-H301 PolarHBondContact OD1-N 3.49Å; D299-H301 IonicContact OD2-CD2 3.3Å; D299-H301 PolarHBondContact OD2-CD2 3.46Å; D299-F323 WeakPolarHBondContact OD2-CZ 3.34Å
300G94.3Very high97.2Very high2 Ų220.9 Ų20.92%0.02111%0.108CC..SBendtrans72.24.9-179.900000114.8H255 S297 P298 T317H255-G300 WeakPolarHBondContact NE2-CA 3.49Å; H255-G300 PolarHBondContact NE2-O 3.39Å; H255-G300 VanDerWaalsContact NE2-O 3.13Å; S297-G300 WeakPolarHBondContact O-CA 3.14Å; S297-G300 PolarHBondContact O-N 2.82Å; P298-G300 VanDerWaalsContact C-N 3.29Å; G300-T317 WeakPolarHBondContact O-CB 3.34Å; G300-T317 PolarHBondContact O-OG1 2.72Å
301H94.9Very high97.2Very high93 Ų9320.1 Ų20.143%0.43110%0.103SC..SBendtrans-71.1-33.3-178.9-72.2-52.3000112.8S297 D299 T317 F323S297-H301 PolarHBondContact OG-N 2.76Å; D299-H301 VanDerWaalsContact CG-CD2 3.43Å; D299-H301 PolarHBondContact O-N 3.33Å; D299-H301 IonicContact OD1-CD2 3.64Å; D299-H301 PolarHBondContact OD1-N 3.49Å; D299-H301 IonicContact OD2-CD2 3.3Å; D299-H301 PolarHBondContact OD2-CD2 3.46Å; H301-T317 PolarHBondContact O-N 3.44Å; H301-T317 PolarHBondContact O-OG1 2.95Å; H301-F323 HydrophobicContact CB-CD1 3.64Å; H301-F323 HydrophobicContact CB-CD2 3.95Å; H301-F323 HydrophobicContact CB-CE1 3.46Å; H301-F323 VanDerWaalsContact CB-CE1 3.46Å; H301-F323 HydrophobicContact CB-CE2 3.78Å; H301-F323 HydrophobicContact CB-CG 3.88Å; H301-F323 HydrophobicContact CB-CZ 3.53Å; H301-F323 AromaticContact CD2-CD2 3.83Å; H301-F323 AromaticContact CD2-CE2 3.31Å; H301-F323 WeakPolarHBondContact CD2-CE2 3.49Å; H301-F323 AromaticContact CD2-CZ 3.71Å; H301-F323 AromaticContact CG-CD2 3.83Å; H301-F323 AromaticContact CG-CE2 3.66Å; H301-F323 AromaticContact CG-CZ 3.89Å
302V95.8Very high97.2Very high1 Ų120.2 Ų20.21%0.00610%0.104CC..EExtended strand (participates in β ladder)trans-132.5167.1178.4-62.80000111.4S297 W315 F323 W326S297-V302 PolarHBondContact N-O 2.97Å; S297-V302 WeakPolarHBondContact OG-CG2 3.19Å; S297-V302 PolarHBondContact OG-N 2.85Å; S297-V302 PolarHBondContact OG-O 3.07Å; V302-W315 CarbonylContact C-O 3.55Å; V302-W315 WeakPolarHBondContact CA-O 3.19Å; V302-W315 WeakPolarHBondContact CB-O 3.48Å; V302-F323 HydrophobicContact CG1-CD1 3.72Å; V302-F323 HydrophobicContact CG1-CE1 3.8Å; V302-F323 HydrophobicContact CG2-CE1 4.4Å; V302-W326 HydrophobicContact CG1-CH2 4.38Å; V302-W326 HydrophobicContact CG1-CZ3 3.86Å
303F97.3Very high97.1Very high1 Ų119.1 Ų19.10%0.00410%0.098CC..EExtended strand (participates in β ladder)trans-137.6148.2164.558.1-86.8000110.3V262 I270 R295 F296 L314 W315V262-F303 HydrophobicContact CG1-CD1 4.26Å; V262-F303 HydrophobicContact CG1-CD2 4.47Å; V262-F303 HydrophobicContact CG1-CE1 4.08Å; V262-F303 HydrophobicContact CG1-CE2 4.31Å; V262-F303 HydrophobicContact CG1-CG 4.44Å; V262-F303 HydrophobicContact CG1-CZ 4.09Å; V262-F303 HydrophobicContact CG2-CB 4.48Å; V262-F303 HydrophobicContact CG2-CD2 4.3Å; V262-F303 HydrophobicContact CG2-CG 4.31Å; I270-F303 HydrophobicContact CD1-CE2 3.93Å; I270-F303 HydrophobicContact CG2-CE2 3.82Å; I270-F303 HydrophobicContact CG2-CZ 4.28Å; R295-F303 CarbonylContact O-C 3.53Å; R295-F303 WeakPolarHBondContact O-CA 3.18Å; R295-F303 VanDerWaalsContact O-CB 3.26Å; R295-F303 WeakPolarHBondContact O-CB 3.47Å; F296-F303 HydrophobicContact CD1-CB 3.69Å; F296-F303 HydrophobicContact CD1-CD1 4.12Å; F296-F303 HydrophobicContact CD1-CG 4.31Å; F296-F303 HydrophobicContact CE1-CB 4.02Å; F296-F303 AromaticContact CE1-CD1 3.64Å; F296-F303 HydrophobicContact CE1-CD1 3.64Å; F296-F303 HydrophobicContact CE1-CE1 4.48Å; F296-F303 HydrophobicContact CE1-CG 4.15Å; F296-F303 HydrophobicContact CG-CB 4.18Å; F296-F303 HydrophobicContact CZ-CD1 4.4Å; F303-L314 WeakPolarHBondContact O-CA 3.27Å; F303-W315 HydrophobicContact CD1-CB 4.04Å; F303-W315 HydrophobicContact CD2-CB 3.87Å; F303-W315 AromaticContact CD2-CD1 3.62Å; F303-W315 AromaticContact CD2-CG 3.97Å; F303-W315 HydrophobicContact CD2-CG 3.97Å; F303-W315 HydrophobicContact CE1-CB 3.59Å; F303-W315 HydrophobicContact CE1-CG 4.47Å; F303-W315 HydrophobicContact CE2-CB 3.38Å; F303-W315 AromaticContact CE2-CD1 3.36Å; F303-W315 HydrophobicContact CE2-CD2 4.22Å; F303-W315 AromaticContact CE2-CG 3.37Å; F303-W315 HydrophobicContact CE2-CG 3.37Å; F303-W315 HydrophobicContact CG-CB 4.18Å; F303-W315 HydrophobicContact CZ-CB 3.25Å; F303-W315 HydrophobicContact CZ-CD2 4.46Å; F303-W315 AromaticContact CZ-CG 3.69Å; F303-W315 HydrophobicContact CZ-CG 3.69Å; F303-W315 PolarHBondContact N-O 2.94Å; F303-W315 PolarHBondContact O-N 3.46Å
304A98.4Very high97.1Very high0 Ų019.1 Ų19.10%010%0.098CC..EExtended strand (participates in β ladder)trans-101.2147.717500000110.7I22 Y24 F34 V294 R295 R313 L314I22-A304 HydrophobicContact CD1-CB 4.03Å; I22-A304 HydrophobicContact CG2-CB 4.07Å; Y24-A304 HydrophobicContact CE2-CB 3.86Å; F34-A304 HydrophobicContact CE2-CB 4.3Å; V294-A304 CarbonylContact C-O 3.55Å; V294-A304 VanDerWaalsContact CA-O 3.26Å; V294-A304 WeakPolarHBondContact CA-O 3.41Å; R295-A304 PolarHBondContact N-O 3.43Å; R295-A304 PolarHBondContact O-N 3.37Å; A304-R313 CarbonylContact C-O 3.55Å; A304-R313 VanDerWaalsContact CA-O 3.31Å; A304-R313 WeakPolarHBondContact CA-O 3.28Å; A304-L314 HydrophobicContact CB-CD2 3.5Å
305S98.7Very high97Very high0 Ų019.2 Ų19.20%010%0.098CC..EExtended strand (participates in β ladder)trans-133.4143.9171.860.30000112I22 H287 C293 V312 R313 W315I22-S305 VanDerWaalsContact CD1-C 3.47Å; H287-S305 PolarHBondContact NE2-OG 2.93Å; C293-S305 CarbonylContact O-C 3.52Å; C293-S305 VanDerWaalsContact O-CA 3.3Å; C293-S305 WeakPolarHBondContact O-CA 3.19Å; S305-V312 CarbonylContact O-C 3.51Å; S305-V312 VanDerWaalsContact O-CA 3.31Å; S305-V312 WeakPolarHBondContact O-CA 3.45Å; S305-R313 PolarHBondContact N-O 3.46Å; S305-R313 PolarHBondContact O-N 2.91Å; S305-W315 PolarHBondContact OG-NE1 2.89Å
306G98.7Very high96.9Very high0 Ų018.5 Ų18.50%010%0.096CC..EExtended strand (participates in β ladder)trans-123.9142.9175.400000111H292 C293H292-G306 PolarHBondContact N-O 2.6Å; C293-G306 PolarHBondContact N-O 2.84Å; C293-G306 PolarHBondContact O-N 3.3Å; C293-G306 VanDerWaalsContact SG-CA 3.57Å
307S98.7Very high96.7Very high0 Ų018.1 Ų18.10%09%0.094CC..EExtended strand (participates in β ladder)trans-137.6161-169.7169.80000113.1P18 V19 H287 G289 P290 D309 G310 T311P18-S307 WeakPolarHBondContact CA-O 3.48Å; V19-S307 PolarHBondContact N-O 2.73Å; H287-S307 WeakPolarHBondContact ND1-CB 3.33Å; G289-S307 PolarHBondContact O-OG 2.93Å; P290-S307 CarbonylContact O-C 3.57Å; P290-S307 VanDerWaalsContact O-CA 3.23Å; P290-S307 WeakPolarHBondContact O-CA 3.4Å; P290-S307 WeakPolarHBondContact O-CB 3.38Å; P290-S307 PolarHBondContact O-OG 2.57Å; S307-D309 VanDerWaalsContact CB-OD1 3.25Å; S307-D309 WeakPolarHBondContact CB-OD1 3.29Å; S307-D309 PolarHBondContact O-N 3.29Å; S307-D309 PolarHBondContact OG-N 3.07Å; S307-D309 VanDerWaalsContact OG-N 3.13Å; S307-D309 PolarHBondContact OG-OD1 3.49Å; S307-G310 PolarHBondContact O-N 2.89Å; S307-T311 PolarHBondContact N-O 2.98Å
308E98.8Very high96.5Very high79 Ų7922.6 Ų22.637%0.36912%0.121SC..THydrogen-bonded Turntrans-56.9-22.8167.7-166.566-157.900112.4P18 K39 P290 H292 G310P18-E308 VanDerWaalsContact CB-OE2 3.28Å; P18-E308 WeakPolarHBondContact CB-OE2 3.23Å; P18-E308 HydrophobicContact CG-CB 4.47Å; P18-E308 HydrophobicContact CG-CG 4.04Å; P18-E308 WeakPolarHBondContact CG-OE1 3.45Å; P18-E308 WeakPolarHBondContact CG-OE2 3.36Å; K39-E308 IonicContact NZ-OE1 3.42Å; K39-E308 IonicContact NZ-OE2 3.87Å; K39-E308 PolarHBondContact NZ-OE2 3.48Å; P290-E308 HydrophobicContact CB-CB 4.33Å; P290-E308 HydrophobicContact CG-CB 4.43Å; P290-E308 PolarHBondContact O-N 2.75Å; H292-E308 PolarHBondContact CD2-N 2.97Å; H292-E308 IonicContact CD2-OE2 2.73Å; H292-E308 IonicContact CE1-OE2 3.12Å; H292-E308 PolarHBondContact CE1-OE2 2.95Å; H292-E308 IonicContact NE2-OE2 3.32Å; H292-E308 PolarHBondContact NE2-OE2 3.24Å; E308-G310 PolarHBondContact O-N 2.81Å; E308-G310 VanDerWaalsContact O-N 3.11Å
309D98.3Very high96.2Very high44 Ų4421.9 Ų21.924%0.23512%0.116CC..THydrogen-bonded Turntrans-68.3-2.8173.173.46.9000114H287 F288 S307 T311 R313H287-D309 WeakPolarHBondContact CA-OD2 3.39Å; H287-D309 IonicContact CG-OD2 3.95Å; H287-D309 IonicContact ND1-OD1 3.11Å; H287-D309 PolarHBondContact ND1-OD1 2.72Å; H287-D309 IonicContact ND1-OD2 3.06Å; H287-D309 PolarHBondContact ND1-OD2 3.32Å; H287-D309 VanDerWaalsContact ND1-OD2 3.11Å; F288-D309 HydrophobicContact CB-CB 4.2Å; F288-D309 PolarHBondContact N-OD2 2.85Å; S307-D309 VanDerWaalsContact CB-OD1 3.25Å; S307-D309 WeakPolarHBondContact CB-OD1 3.29Å; S307-D309 PolarHBondContact O-N 3.29Å; S307-D309 PolarHBondContact OG-N 3.07Å; S307-D309 VanDerWaalsContact OG-N 3.13Å; S307-D309 PolarHBondContact OG-OD1 3.49Å; D309-T311 VanDerWaalsContact C-N 3.31Å; D309-T311 VanDerWaalsContact CG-OG1 3.24Å; D309-T311 PolarHBondContact O-N 3.02Å; D309-T311 VanDerWaalsContact OD1-CB 3.29Å; D309-T311 WeakPolarHBondContact OD1-CB 3.27Å; D309-T311 WeakPolarHBondContact OD1-CG2 3.4Å; D309-T311 PolarHBondContact OD1-N 3.04Å; D309-T311 PolarHBondContact OD1-OG1 3.25Å; D309-T311 PolarHBondContact OD2-OG1 2.89Å; D309-R313 IonicContact OD1-NH1 2.86Å; D309-R313 IonicContact OD2-CZ 3.47Å; D309-R313 IonicContact OD2-NH1 3Å; D309-R313 PolarHBondContact OD2-NH1 3.1Å
310G98.2Very high95.9Very high6 Ų620.2 Ų20.26%0.06211%0.112CC..SBendtrans7911.4177.300000114.4H15 R17 S307 E308H15-G310 WeakPolarHBondContact CB-O 3.38Å; R17-G310 VanDerWaalsContact O-CA 3.3Å; R17-G310 WeakPolarHBondContact O-CA 3.4Å; S307-G310 PolarHBondContact O-N 2.89Å; E308-G310 PolarHBondContact O-N 2.81Å; E308-G310 VanDerWaalsContact O-N 3.11Å
311T98.3Very high95.5Very high17 Ų1721.7 Ų21.710%0.10412%0.122CC..  trans-109151.3-177.473.70000112.5Y11 H287 S307 D309 R313Y11-T311 HydrophobicContact CD2-CG2 4.34Å; Y11-T311 HydrophobicContact CE2-CG2 3.62Å; H287-T311 PolarHBondContact CE1-OG1 3.19Å; H287-T311 PolarHBondContact ND1-OG1 3.01Å; S307-T311 PolarHBondContact N-O 2.98Å; D309-T311 VanDerWaalsContact C-N 3.31Å; D309-T311 VanDerWaalsContact CG-OG1 3.24Å; D309-T311 PolarHBondContact O-N 3.02Å; D309-T311 VanDerWaalsContact OD1-CB 3.29Å; D309-T311 WeakPolarHBondContact OD1-CB 3.27Å; D309-T311 WeakPolarHBondContact OD1-CG2 3.4Å; D309-T311 PolarHBondContact OD1-N 3.04Å; D309-T311 PolarHBondContact OD1-OG1 3.25Å; D309-T311 PolarHBondContact OD2-OG1 2.89Å; T311-R313 PolarHBondContact OG1-NH1 2.91Å
312V98.7Very high95Very high1 Ų122.6 Ų22.61%0.00613%0.13CC..EExtended strand (participates in β ladder)trans-106.3136.5164.2178.30000107.7C12 V19 F34 T36 S305C12-V312 HydrophobicContact CB-CB 3.91Å; C12-V312 HydrophobicContact CB-CG1 3.97Å; C12-V312 PolarHBondContact N-O 3.18Å; V19-V312 HydrophobicContact CB-CG2 4.41Å; V19-V312 HydrophobicContact CG1-CG2 3.96Å; V19-V312 HydrophobicContact CG2-CG2 3.83Å; F34-V312 HydrophobicContact CE2-CG1 3.9Å; F34-V312 HydrophobicContact CZ-CG1 4.22Å; T36-V312 HydrophobicContact CG2-CG1 4.26Å; T36-V312 HydrophobicContact CG2-CG2 3.92Å; S305-V312 CarbonylContact O-C 3.51Å; S305-V312 VanDerWaalsContact O-CA 3.31Å; S305-V312 WeakPolarHBondContact O-CA 3.45Å
313R98.4Very high94.5Very high24 Ų2424.7 Ų24.79%0.09114%0.139CC..EExtended strand (participates in β ladder)trans-129.9140.4175.7-71.6-175.5172.692.24.1111P9 V10 G286 H287 A304 S305 D309 T311 W315P9-R313 HydrophobicContact CB-CB 3.96Å; P9-R313 HydrophobicContact CB-CG 4.18Å; P9-R313 HydrophobicContact CG-CG 4.47Å; V10-R313 CarbonylContact O-C 3.53Å; V10-R313 VanDerWaalsContact O-CA 3.26Å; V10-R313 WeakPolarHBondContact O-CA 3.48Å; G286-R313 PolarHBondContact O-NH1 2.71Å; G286-R313 PolarHBondContact O-NH2 3.13Å; H287-R313 PolarHBondContact CE1-NH1 3.41Å; H287-R313 VanDerWaalsContact CG-NH1 3.32Å; H287-R313 PolarHBondContact ND1-NH1 3.48Å; A304-R313 CarbonylContact C-O 3.55Å; A304-R313 VanDerWaalsContact CA-O 3.31Å; A304-R313 WeakPolarHBondContact CA-O 3.28Å; S305-R313 PolarHBondContact N-O 3.46Å; S305-R313 PolarHBondContact O-N 2.91Å; D309-R313 IonicContact OD1-NH1 2.86Å; D309-R313 IonicContact OD2-CZ 3.47Å; D309-R313 IonicContact OD2-NH1 3Å; D309-R313 PolarHBondContact OD2-NH1 3.1Å; T311-R313 PolarHBondContact OG1-NH1 2.91Å; R313-W315 HydrophobicContact CB-CZ2 4.04Å
314L97.8Very high93.8Very high0 Ų026.4 Ų26.40%016%0.157CC..EExtended strand (participates in β ladder)trans-103146.6168.6-64.2-179000110.8P9 V10 Y24 F34 T50 G51 F303 A304 W326P9-L314 VanDerWaalsContact CA-O 3.28Å; P9-L314 WeakPolarHBondContact CA-O 3.35Å; P9-L314 WeakPolarHBondContact CB-O 3.47Å; V10-L314 HydrophobicContact CB-CB 4.21Å; V10-L314 PolarHBondContact N-O 2.88Å; V10-L314 PolarHBondContact O-N 3.21Å; Y24-L314 WeakPolarHBondContact OH-CD2 3.32Å; F34-L314 HydrophobicContact CE1-CD1 4.31Å; F34-L314 HydrophobicContact CE1-CD2 3.94Å; F34-L314 HydrophobicContact CZ-CD2 3.9Å; F34-L314 HydrophobicContact CZ-CG 4.41Å; T50-L314 VanDerWaalsContact C-CD1 3.47Å; G51-L314 VanDerWaalsContact CA-CD1 3.49Å; G51-L314 VanDerWaalsContact N-CD1 3.26Å; F303-L314 WeakPolarHBondContact O-CA 3.27Å; A304-L314 HydrophobicContact CB-CD2 3.5Å; L314-W326 HydrophobicContact CB-CH2 3.71Å; L314-W326 WeakPolarHBondContact O-CZ2 3.16Å
315W96.9Very high93.1Very high2 Ų231.2 Ų31.21%0.00818%0.182CC..EExtended strand (participates in β ladder)trans-138.6132.1-177.9-47.582.1000109Q7 P9 I270 C284 V302 F303 S305 R313Q7-W315 VanDerWaalsContact NE2-CA 3.28Å; P9-W315 HydrophobicContact CB-CD2 3.83Å; P9-W315 HydrophobicContact CB-CE3 3.75Å; P9-W315 HydrophobicContact CB-CH2 3.68Å; P9-W315 HydrophobicContact CB-CZ2 3.75Å; P9-W315 HydrophobicContact CB-CZ3 3.67Å; P9-W315 HydrophobicContact CG-CE3 4.32Å; P9-W315 HydrophobicContact CG-CH2 3.56Å; P9-W315 HydrophobicContact CG-CZ2 4.01Å; P9-W315 HydrophobicContact CG-CZ3 3.73Å; I270-W315 HydrophobicContact CD1-CD2 4.15Å; I270-W315 VanDerWaalsContact CD1-CE2 3.44Å; I270-W315 HydrophobicContact CD1-CG 4.45Å; I270-W315 HydrophobicContact CD1-CZ2 3.7Å; I270-W315 VanDerWaalsContact CD1-NE1 3.31Å; C284-W315 HydrophobicContact CB-CD2 4.41Å; C284-W315 HydrophobicContact CB-CE3 3.74Å; C284-W315 HydrophobicContact CB-CH2 4.18Å; C284-W315 HydrophobicContact CB-CZ3 3.61Å; V302-W315 CarbonylContact C-O 3.55Å; V302-W315 WeakPolarHBondContact CA-O 3.19Å; V302-W315 WeakPolarHBondContact CB-O 3.48Å; F303-W315 HydrophobicContact CD1-CB 4.04Å; F303-W315 HydrophobicContact CD2-CB 3.87Å; F303-W315 AromaticContact CD2-CD1 3.62Å; F303-W315 AromaticContact CD2-CG 3.97Å; F303-W315 HydrophobicContact CD2-CG 3.97Å; F303-W315 HydrophobicContact CE1-CB 3.59Å; F303-W315 HydrophobicContact CE1-CG 4.47Å; F303-W315 HydrophobicContact CE2-CB 3.38Å; F303-W315 AromaticContact CE2-CD1 3.36Å; F303-W315 HydrophobicContact CE2-CD2 4.22Å; F303-W315 AromaticContact CE2-CG 3.37Å; F303-W315 HydrophobicContact CE2-CG 3.37Å; F303-W315 HydrophobicContact CG-CB 4.18Å; F303-W315 HydrophobicContact CZ-CB 3.25Å; F303-W315 HydrophobicContact CZ-CD2 4.46Å; F303-W315 AromaticContact CZ-CG 3.69Å; F303-W315 HydrophobicContact CZ-CG 3.69Å; F303-W315 PolarHBondContact N-O 2.94Å; F303-W315 PolarHBondContact O-N 3.46Å; S305-W315 PolarHBondContact OG-NE1 2.89Å; R313-W315 HydrophobicContact CB-CZ2 4.04Å
316Q94.4Very high92.4Very high6 Ų632.9 Ų32.93%0.02819%0.188CC..EExtended strand (participates in β ladder)trans-56.6139.4160-46.9-167.2-7700112.2Q7 S321 W326Q7-Q316 PolarHBondContact NE2-O 2.96Å; Q316-S321 PolarHBondContact NE2-O 3.2Å; Q316-S321 PolarHBondContact NE2-OG 3Å; Q316-W326 VanDerWaalsContact CD-CB 3.45Å; Q316-W326 HydrophobicContact CG-CB 4.2Å; Q316-W326 HydrophobicContact CG-CD2 3.35Å; Q316-W326 HydrophobicContact CG-CE3 3.71Å; Q316-W326 HydrophobicContact CG-CG 3.59Å; Q316-W326 HydrophobicContact CG-CH2 4.37Å; Q316-W326 HydrophobicContact CG-CZ2 4.07Å; Q316-W326 HydrophobicContact CG-CZ3 4.22Å
317T93.8Very high91.5Very high4 Ų442.5 Ų42.53%0.02522%0.224CC..SBendtrans-74.9-35168.9-57.80000112L260 R272 F296 G300 H301L260-T317 HydrophobicContact CD1-CG2 4.24Å; L260-T317 HydrophobicContact CD2-CG2 4.3Å; R272-T317 PolarHBondContact NH1-O 2.97Å; F296-T317 HydrophobicContact CE1-CG2 3.93Å; F296-T317 VanDerWaalsContact CE1-OG1 3.31Å; F296-T317 WeakPolarHBondContact CE1-OG1 3.46Å; G300-T317 WeakPolarHBondContact O-CB 3.34Å; G300-T317 PolarHBondContact O-OG1 2.72Å; H301-T317 PolarHBondContact O-N 3.44Å; H301-T317 PolarHBondContact O-OG1 2.95Å
318V90.8Very high90.4Very high94 Ų9447 Ų4757%0.5725%0.248SC*.SBendtrans-117.6105.2175.9-177.80000108.1G320 S321V318-G320 PolarHBondContact O-N 2.84Å; V318-S321 PolarHBondContact O-N 2.98Å; V318-S321 PolarHBondContact O-OG 3.26Å
319V87.7Confident89.3Confident31 Ų3148.3 Ų48.319%0.18826%0.262CS..THydrogen-bonded Turntrans-62130-176.5-172.50000110.8P5 Q7 E282P5-V319 HydrophobicContact CB-CG1 3.89Å; P5-V319 HydrophobicContact CG-CB 4.2Å; P5-V319 HydrophobicContact CG-CG1 3.75Å; P5-V319 WeakPolarHBondContact O-CG1 3.49Å; Q7-V319 HydrophobicContact CB-CG1 3.89Å; Q7-V319 HydrophobicContact CB-CG2 3.95Å; Q7-V319 HydrophobicContact CG-CG1 4.35Å; Q7-V319 HydrophobicContact CG-CG2 4.38Å; E282-V319 WeakPolarHBondContact OE1-CG2 3.23Å
320G84.7Confident88.2Confident19 Ų1949.6 Ų49.620%0.19627%0.271CS..THydrogen-bonded Turntrans87.25179.400000114.3V318 L328V318-G320 PolarHBondContact O-N 2.84Å; G320-L328 WeakPolarHBondContact O-CB 3.39Å
321S85.7Confident86.8Confident33 Ų3354.6 Ų54.623%0.23130%0.302CS..  trans-64.7142.916560.70000110.6Q316 V318 F323Q316-S321 PolarHBondContact NE2-O 3.2Å; Q316-S321 PolarHBondContact NE2-OG 3Å; V318-S321 PolarHBondContact O-N 2.98Å; V318-S321 PolarHBondContact O-OG 3.26Å; S321-F323 PolarHBondContact O-N 2.98Å; S321-F323 VanDerWaalsContact O-N 3.15Å
322D85Confident85.4Confident112 Ų11261.7 Ų61.760%0.59934%0.34SS*.  trans-82.387.3169-70.9-18.3000108.7W326 R327 L328D322-W326 WeakPolarHBondContact CA-O 3.18Å; D322-R327 VanDerWaalsContact OD1-CA 3.27Å; D322-R327 WeakPolarHBondContact OD1-CA 3.15Å; D322-L328 PolarHBondContact OD1-N 2.85Å
323F84.9Confident83.4Confident46 Ų4668.7 Ų68.720%0.20237%0.372CS..BIsolated β-bridgetrans-144.8140.2-179.5-175.5-90.9000110.2D49 D299 H301 V302 S321 L325 W326D49-F323 HydrophobicContact CB-CE1 3.74Å; D49-F323 HydrophobicContact CB-CZ 4.03Å; D299-F323 WeakPolarHBondContact OD2-CZ 3.34Å; H301-F323 HydrophobicContact CB-CD1 3.64Å; H301-F323 HydrophobicContact CB-CD2 3.95Å; H301-F323 HydrophobicContact CB-CE1 3.46Å; H301-F323 VanDerWaalsContact CB-CE1 3.46Å; H301-F323 HydrophobicContact CB-CE2 3.78Å; H301-F323 HydrophobicContact CB-CG 3.88Å; H301-F323 HydrophobicContact CB-CZ 3.53Å; H301-F323 AromaticContact CD2-CD2 3.83Å; H301-F323 AromaticContact CD2-CE2 3.31Å; H301-F323 WeakPolarHBondContact CD2-CE2 3.49Å; H301-F323 AromaticContact CD2-CZ 3.71Å; H301-F323 AromaticContact CG-CD2 3.83Å; H301-F323 AromaticContact CG-CE2 3.66Å; H301-F323 AromaticContact CG-CZ 3.89Å; V302-F323 HydrophobicContact CG1-CD1 3.72Å; V302-F323 HydrophobicContact CG1-CE1 3.8Å; V302-F323 HydrophobicContact CG2-CE1 4.4Å; S321-F323 PolarHBondContact O-N 2.98Å; S321-F323 VanDerWaalsContact O-N 3.15Å; F323-L325 PolarHBondContact O-N 3.3Å; F323-W326 PolarHBondContact N-O 3.5Å; F323-W326 PolarHBondContact O-N 3.37Å
324G83.8Confident81.3Confident37 Ų3773.7 Ų73.738%0.38141%0.405SS..THydrogen-bonded Turntrans58.6-128-176.500000112.1
325L83Confident79.1Confident101 Ų10178.1 Ų78.153%0.52944%0.436SS..THydrogen-bonded Turntrans-84.6-4.5179-63.7180000114.4V10 T50 F323V10-L325 HydrophobicContact CG1-CD1 3.93Å; V10-L325 HydrophobicContact CG2-CB 4.14Å; V10-L325 HydrophobicContact CG2-CD1 4.17Å; T50-L325 HydrophobicContact CG2-CD2 4.01Å; T50-L325 HydrophobicContact CG2-CG 4.01Å; F323-L325 PolarHBondContact O-N 3.3Å
326W83.9Confident76.7Confident35 Ų3584 Ų8413%0.13347%0.473CS..BIsolated β-bridgetrans-90.6132.2-178.6-66.7-92.8000110.8S8 V10 V302 L314 Q316 D322 F323S8-W326 PolarHBondContact O-NE1 3.23Å; S8-W326 VanDerWaalsContact O-NE1 3.1Å; V10-W326 HydrophobicContact CB-CH2 4.03Å; V10-W326 HydrophobicContact CB-CZ2 3.98Å; V10-W326 HydrophobicContact CG2-CD2 4.29Å; V10-W326 HydrophobicContact CG2-CE3 4.42Å; V10-W326 HydrophobicContact CG2-CH2 3.61Å; V10-W326 HydrophobicContact CG2-CZ2 3.41Å; V10-W326 VanDerWaalsContact CG2-CZ2 3.41Å; V10-W326 HydrophobicContact CG2-CZ3 4.11Å; V302-W326 HydrophobicContact CG1-CH2 4.38Å; V302-W326 HydrophobicContact CG1-CZ3 3.86Å; L314-W326 HydrophobicContact CB-CH2 3.71Å; L314-W326 WeakPolarHBondContact O-CZ2 3.16Å; Q316-W326 VanDerWaalsContact CD-CB 3.45Å; Q316-W326 HydrophobicContact CG-CB 4.2Å; Q316-W326 HydrophobicContact CG-CD2 3.35Å; Q316-W326 HydrophobicContact CG-CE3 3.71Å; Q316-W326 HydrophobicContact CG-CG 3.59Å; Q316-W326 HydrophobicContact CG-CH2 4.37Å; Q316-W326 HydrophobicContact CG-CZ2 4.07Å; Q316-W326 HydrophobicContact CG-CZ3 4.22Å; D322-W326 WeakPolarHBondContact CA-O 3.18Å; F323-W326 PolarHBondContact N-O 3.5Å; F323-W326 PolarHBondContact O-N 3.37Å
327R79.2Confident74.2Confident201 Ų20188.9 Ų88.976%0.75850%0.503SS*.  trans-133.5123.1169.8-173.2177.6-178.1-179.60.2109.8D322 T329D322-R327 VanDerWaalsContact OD1-CA 3.27Å; D322-R327 WeakPolarHBondContact OD1-CA 3.15Å; R327-T329 PolarHBondContact O-N 3.05Å
328L76.8Confident71.6Confident94 Ų9495.2 Ų95.249%0.49254%0.536SS..  trans-76.1119.6174-176.164.4000109G320 D322G320-L328 WeakPolarHBondContact O-CB 3.39Å; D322-L328 PolarHBondContact OD1-N 2.85Å
329T75.1Confident69.1Low107 Ų10794.9 Ų94.966%0.65654%0.537SS*.  trans-116.1116.6172.7-47.50000108.4R327 P331R327-T329 PolarHBondContact O-N 3.05Å; T329-P331 WeakPolarHBondContact O-CD 2.88Å
330V75.5Confident67.1Low72 Ų7297.8 Ų97.844%0.43656%0.559SS.*  trans-89.5118.3172.4-173.50000107.8N332 E333V330-N332 PolarHBondContact O-N 3.17Å; V330-E333 HydrophobicContact CB-CG 4.27Å; V330-E333 HydrophobicContact CG1-CG 4.42Å; V330-E333 PolarHBondContact O-N 3.45Å
331P68.8Low64.7Low110 Ų110104 Ų10471%0.71459%0.588SS**THydrogen-bonded Turntrans-56.5133.3175.3-24.334.3000110.9T329T329-P331 WeakPolarHBondContact O-CD 2.88Å
332N69.4Low62.3Low167 Ų167108.9 Ų108.989%0.89361%0.61SS**THydrogen-bonded Turntrans73.39.9179.9-58.4-17.5000117.9V330 V334V330-N332 PolarHBondContact O-N 3.17Å; N332-V334 PolarHBondContact O-N 2.65Å
333E56.7Low60Low147 Ų147109.3 Ų109.369%0.68762%0.622SS**  trans-76.1107.5156.1-82.4-172.6158.300108.8V330 S335V330-E333 HydrophobicContact CB-CG 4.27Å; V330-E333 HydrophobicContact CG1-CG 4.42Å; V330-E333 PolarHBondContact O-N 3.45Å; E333-S335 PolarHBondContact O-N 2.69Å
334V52.8Low57.8Low129 Ų129112.7 Ų112.778%0.78265%0.646SS**  trans-64.7104.8166.3-178.60000106N332 T336N332-V334 PolarHBondContact O-N 2.65Å; V334-T336 PolarHBondContact O-N 3.28Å
335S53.3Low55.5Low94 Ų94116.1 Ų116.166%0.65767%0.665SS**  trans-55.2104168.350.30000107.6E333 V337E333-S335 PolarHBondContact O-N 2.69Å; S335-V337 PolarHBondContact O-N 3.12Å
336T46Very low53.1Low125 Ų125115.4 Ų115.477%0.76767%0.673SS**  trans-66.786169.649.20000106.7V334 N338V334-T336 PolarHBondContact O-N 3.28Å; T336-N338 VanDerWaalsContact C-N 3.34Å; T336-N338 PolarHBondContact O-N 3.04Å
337V41.3Very low50.6Low109 Ų109120.7 Ų120.766%0.66170%0.704SS**  trans-63.7104.4164.7-178.50000105S335 C339S335-V337 PolarHBondContact O-N 3.12Å; V337-C339 VanDerWaalsContact C-N 3.25Å; V337-C339 PolarHBondContact O-N 3.4Å
338N38.3Very low48.4Very low137 Ų137119 Ų11973%0.73371%0.71SS**  trans-70.287176.2-126.51.9000107.6T336 S340T336-N338 VanDerWaalsContact C-N 3.34Å; T336-N338 PolarHBondContact O-N 3.04Å; N338-S340 PolarHBondContact O-N 2.69Å; N338-S340 VanDerWaalsContact O-N 3.11Å
339C40.3Very low46.1Very low87 Ų87123.8 Ų123.859%0.58873%0.729SS**G310 helixtrans-71.79.1176.4-71.70000113.5V337 N341 L342V337-C339 VanDerWaalsContact C-N 3.25Å; V337-C339 PolarHBondContact O-N 3.4Å; C339-N341 PolarHBondContact O-N 3.21Å; C339-L342 PolarHBondContact O-N 3.12Å
340S43.8Very low44Very low92 Ų92124.4 Ų124.464%0.64374%0.737SS**G310 helixtrans-74.3-1.3-177.359.70000115.1N338N338-S340 PolarHBondContact O-N 2.69Å; N338-S340 VanDerWaalsContact O-N 3.11Å
341N35.7Very low41.7Very low150 Ų150126 Ų12680%0.80275%0.751SS**G310 helixtrans-106.19.6174.7-79.2-0.4000114.7C339 S343C339-N341 PolarHBondContact O-N 3.21Å; N341-S343 PolarHBondContact O-N 3.35Å
342L35.3Very low40Very low134 Ų134127.1 Ų127.170%0.70276%0.756SS**  trans-91.377.3167.8-77.9157.5000109.5C339 V344C339-L342 PolarHBondContact O-N 3.12Å; L342-V344 HydrophobicContact CB-CG2 4.32Å; L342-V344 HydrophobicContact CD2-CG2 4.48Å; L342-V344 PolarHBondContact O-N 3.37Å
343S35.8Very low38.1Very low121 Ų121123.9 Ų123.985%0.84675%0.746SS**  trans-69.185.1158.958.40000108.1N341 S345N341-S343 PolarHBondContact O-N 3.35Å; S343-S345 PolarHBondContact O-N 3.38Å
344V39.1Very low37Very low118 Ų118125.4 Ų125.472%0.71576%0.759SS**  trans-85.6108.8167.7-172.30000106.7L342 A346L342-V344 HydrophobicContact CB-CG2 4.32Å; L342-V344 HydrophobicContact CD2-CG2 4.48Å; L342-V344 PolarHBondContact O-N 3.37Å; V344-A346 PolarHBondContact O-N 2.79Å; V344-A346 VanDerWaalsContact O-N 3.13Å
345S36Very low36Very low109 Ų109125.1 Ų125.176%0.76276%0.757SS**  trans-55.5113.5170.948.20000109.5S343 N347S343-S345 PolarHBondContact O-N 3.38Å; S345-N347 PolarHBondContact O-N 2.8Å
346A32.7Very low34.8Very low86 Ų86129.8 Ų129.871%0.71177%0.769SS**  trans-63.7113.2164.600000108.3V344V344-A346 PolarHBondContact O-N 2.79Å; V344-A346 VanDerWaalsContact O-N 3.13Å
347N30.6Very low34.3Very low146 Ų146130.3 Ų130.378%0.78177%0.771SS**  trans168.6100.9142.6-83.5-15.6000107.3S345S345-N347 PolarHBondContact O-N 2.8Å
348D33.3Very low33.9Very low164 Ų164130.4 Ų130.488%0.87777%0.774SS**  -165.7106.3126.5-93-19.4000109.4C350D348-C350 PolarHBondContact O-N 2.74Å
349H28.8Very low33.7Very low195 Ų195128.9 Ų128.990%0.90378%0.781SS**  trans-65.1115.1161.7-82.2-61.5000108.6
350C30.9Very low33.6Very low120 Ų120131.1 Ų131.181%0.81179%0.792SS**  trans-143.398.3149.4-1450000109.9D348D348-C350 PolarHBondContact O-N 2.74Å
351S27.5Very low33.2Very low106 Ų106130 Ų13074%0.74180%0.795SS**  trans-58.2129.9160.648.50000110.3
352T32.7Very low33.5Very low133 Ų133130.8 Ų130.882%0.81680%0.799SS**  trans-166.5138.6133.818.10000111.2
353S29.3Very low33.4Very low99 Ų99130.5 Ų130.569%0.69280%0.803SS**  trans-49138.4178.150.50000116.4
354L33Very low33.2Very low180 Ų180132.5 Ų132.594%0.94280%0.803SS**  trans-129.8115.9146.2-81.9166.1000108.7
355T32.7Very low33.3Very low122 Ų122134 Ų13475%0.74881%0.807SS**  trans-70.7142-178.438.30000113
356E28Very low33.6Very low193 Ų193138 Ų13890%0.90283%0.834SS**  trans-60.7137.7169.9-65.9174151.300112.1
357V34.6Very low33.6Very low136 Ų136140.6 Ų140.682%0.82484%0.841SS**  trans-110.3122.7168.4-179.50000107.8
358P33.6Very low33.8Very low111 Ų111140.3 Ų140.372%0.72184%0.844SS**  trans-86.9152.2-170.633.3-33.7000113.5
359A35.2Very low33.8Very low105 Ų105138.9 Ų138.987%0.86884%0.842SS**  trans-72119.9175.400000111.6
360T37.6Very low34.1Very low133 Ų133135.6 Ų135.682%0.81684%0.838SS**  trans-86.1112.2168.448.90000109.5
361G35.9Very low34.3Very low70 Ų70136.6 Ų136.672%0.72284%0.84SS**PPolyproline II helixtrans-82.6131.8164.600000110.3
362D40.2Very low34.7Very low165 Ų165138.7 Ų138.788%0.88285%0.847SS**PPolyproline II helixtrans-75.4133.9174.4-77.9-38.4000111.2
363T34.8Very low34.9Very low128 Ų128139.1 Ų139.179%0.78585%0.849SS**PPolyproline II helixtrans-80.2144-174.728.80000113.4
364I31.5Very low35.3Very low164 Ų164142.2 Ų142.284%0.84186%0.861SS**PPolyproline II helixtrans-67.5128165.6-64.3163.5000108.7
365N41Very low35.5Very low150 Ų150139 Ų13980%0.80285%0.854SS**PPolyproline II helixtrans-94.6140.9165.8-86.4-26.9000110.5
366S41.1Very low35.8Very low191 Ų191140.5 Ų140.5100%1.33686%0.864SS**  trans-41.90-176.658.20000117.6

Retrieved 366 of 366 residues in 272 ms (Link to these results)

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