A0A077ZJK3_TRITR Loading...

Transmembrane cell adhesion receptor mua 3

AlphaFold DB , UniProt , Accession A0A077ZJK3, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 1,002 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

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
1M50Low71.4Confident223 Ų22396.6 Ų96.6100%1.09950%0.499SS*.  0127.30-82.4-173.6168.200106.4S3M1-S3 PolarHBondContact O-N 2.77Å
2D57.9Low71.9Confident109 Ų10994.2 Ų94.258%0.58352%0.515SS*.  trans-70.5112.6-178.9-170.3-8.5000108.5C4 Y5D2-C4 PolarHBondContact O-N 3.21Å; D2-C4 PolarHBondContact OD1-N 3.08Å; D2-Y5 WeakPolarHBondContact O-CB 3.46Å; D2-Y5 PolarHBondContact O-N 3.26Å
3S67.8Low72.8Confident26 Ų2688.3 Ų88.318%0.18249%0.487CS..THydrogen-bonded Turntrans-60.5-15-173.8-44.30000112.6M1 S17M1-S3 PolarHBondContact O-N 2.77Å; S3-S17 WeakPolarHBondContact CB-OG 3.22Å; S3-S17 PolarHBondContact OG-OG 2.71Å
4C75.3Confident73.7Confident30 Ų3088.6 Ų88.620%0.20349%0.493CS..THydrogen-bonded Turntrans-98.1-0.1176.2-69.90000114.4D2 N6 S7 C15D2-C4 PolarHBondContact O-N 3.21Å; D2-C4 PolarHBondContact OD1-N 3.08Å; C4-N6 PolarHBondContact O-N 2.93Å; C4-S7 PolarHBondContact O-N 3.06Å; C4-C15 VanDerWaalsContact CA-SG 3.51Å; C4-C15 HydrophobicContact CB-CB 3.84Å; C4-C15 WeakPolarHBondContact CB-SG 3.13Å; C4-C15 VanDerWaalsContact SG-C 3.5Å; C4-C15 WeakPolarHBondContact SG-CB 3.37Å; C4-C15 CovalentContact SG-SG 2.05Å; C4-C15 PolarHBondContact SG-SG 3.08Å
5Y70.6Confident74.6Confident208 Ų20884.6 Ų84.682%0.81647%0.473SS*.THydrogen-bonded Turntrans-62.1-13.4-177-167.8-103.4000114D2D2-Y5 WeakPolarHBondContact O-CB 3.46Å; D2-Y5 PolarHBondContact O-N 3.26Å
6N65.8Low75.1Confident150 Ų15085.2 Ų85.280%0.80247%0.472SS*.THydrogen-bonded Turntrans-14546.3174.4-155.922.6000111.2C4C4-N6 PolarHBondContact O-N 2.93Å
7S65.7Low75.4Confident51 Ų5183.8 Ų83.836%0.35747%0.47SS..  trans-65.8136.2-175.675.70000112.3C4 C9 C15C4-S7 PolarHBondContact O-N 3.06Å; S7-C9 VanDerWaalsContact C-N 3.32Å; S7-C15 VanDerWaalsContact CB-SG 3.59Å
8T80.1Confident75.4Confident74 Ų7483.4 Ų83.445%0.45447%0.47SS..  trans-93.916.6174.8440000112.9Q10 Y23 L35T8-Q10 WeakPolarHBondContact O-CG 3.45Å; T8-Q10 PolarHBondContact O-N 2.87Å; T8-Y23 PolarHBondContact OG1-OH 3.23Å; T8-L35 VanDerWaalsContact OG1-CD2 3.32Å; T8-L35 WeakPolarHBondContact OG1-CD2 3.12Å
9C85.8Confident74.8Confident25 Ų2581.1 Ų81.117%0.16947%0.467CS..  trans-61.8128.4177.7-58.70000110.1S7 A13 C25S7-C9 VanDerWaalsContact C-N 3.32Å; C9-A13 HydrophobicContact CB-CB 3.93Å; C9-C25 WeakPolarHBondContact CA-SG 3.36Å; C9-C25 HydrophobicContact CB-CB 3.87Å; C9-C25 WeakPolarHBondContact CB-SG 3Å; C9-C25 WeakPolarHBondContact SG-CB 3.35Å; C9-C25 CovalentContact SG-SG 2.04Å; C9-C25 PolarHBondContact SG-SG 3.25Å
10Q83.8Confident74.3Confident92 Ų9285.5 Ų85.543%0.4349%0.488SS..  trans-102.3169.6-175.9-56.4-173.22.300111.3T8 G12 A13 L35T8-Q10 WeakPolarHBondContact O-CG 3.45Å; T8-Q10 PolarHBondContact O-N 2.87Å; Q10-G12 VanDerWaalsContact C-N 3.25Å; Q10-G12 PolarHBondContact O-N 3.21Å; Q10-G12 VanDerWaalsContact O-N 3.08Å; Q10-A13 VanDerWaalsContact O-CB 3.26Å; Q10-A13 WeakPolarHBondContact O-CB 3.25Å; Q10-A13 PolarHBondContact O-N 3.29Å; Q10-A13 VanDerWaalsContact O-N 3.08Å; Q10-L35 WeakPolarHBondContact CB-O 3.22Å; Q10-L35 PolarHBondContact N-O 3.42Å
11N82.6Confident73.9Confident75 Ų7587.9 Ų87.940%0.40150%0.5SS..THydrogen-bonded Turntrans56.130.8168.2-61.1-47.3000115.9P28 F31 C36N11-P28 WeakPolarHBondContact O-CG 3.24Å; N11-F31 HydrophobicContact CB-CD1 3.54Å; N11-F31 HydrophobicContact CB-CD2 4Å; N11-F31 HydrophobicContact CB-CE1 3.51Å; N11-F31 HydrophobicContact CB-CE2 3.97Å; N11-F31 HydrophobicContact CB-CG 3.78Å; N11-F31 HydrophobicContact CB-CZ 3.73Å; N11-F31 VanDerWaalsContact ND2-CD1 3.33Å; N11-F31 WeakPolarHBondContact ND2-CD1 3.25Å; N11-F31 WeakPolarHBondContact ND2-CE1 3.24Å; N11-C36 PolarHBondContact ND2-O 3.44Å
12G77.9Confident75.1Confident67 Ų6779.7 Ų79.769%0.69147%0.465SS*.THydrogen-bonded Turntrans8118.4178.100000114.4Q10Q10-G12 VanDerWaalsContact C-N 3.25Å; Q10-G12 PolarHBondContact O-N 3.21Å; Q10-G12 VanDerWaalsContact O-N 3.08Å
13A83Confident76.3Confident18 Ų1878.7 Ų78.715%0.14945%0.453CS..PPolyproline II helixtrans-69.6146.3176.300000113.6C9 Q10 C25 V26 C36C9-A13 HydrophobicContact CB-CB 3.93Å; Q10-A13 VanDerWaalsContact O-CB 3.26Å; Q10-A13 WeakPolarHBondContact O-CB 3.25Å; Q10-A13 PolarHBondContact O-N 3.29Å; Q10-A13 VanDerWaalsContact O-N 3.08Å; A13-C25 HydrophobicContact CB-CB 4.31Å; A13-V26 VanDerWaalsContact CA-O 3.26Å; A13-V26 WeakPolarHBondContact CA-O 3.34Å; A13-V26 VanDerWaalsContact CB-O 3.32Å; A13-V26 WeakPolarHBondContact CB-O 3.46Å; A13-C36 HydrophobicContact CB-CB 3.73Å; A13-C36 WeakPolarHBondContact CB-SG 3.49Å
14T85.7Confident77.1Confident92 Ų9283 Ų8356%0.56447%0.471SS*.EExtended strand (participates in β ladder)trans-94.5123.5-178.6-54.70000109.8V26T14-V26 PolarHBondContact N-O 2.78Å; T14-V26 PolarHBondContact O-N 3.43Å
15C87.1Confident77.7Confident29 Ų2982.2 Ų82.220%0.19647%0.465CS..EExtended strand (participates in β ladder)trans-78.8128.3176.1-178.50000110.9C4 S7C4-C15 VanDerWaalsContact CA-SG 3.51Å; C4-C15 HydrophobicContact CB-CB 3.84Å; C4-C15 WeakPolarHBondContact CB-SG 3.13Å; C4-C15 VanDerWaalsContact SG-C 3.5Å; C4-C15 WeakPolarHBondContact SG-CB 3.37Å; C4-C15 CovalentContact SG-SG 2.05Å; C4-C15 PolarHBondContact SG-SG 3.08Å; S7-C15 VanDerWaalsContact CB-SG 3.59Å
16M82.6Confident78.4Confident94 Ų9475.5 Ų75.546%0.46345%0.446SS..EExtended strand (participates in β ladder)trans-118.6128172.4-62-164-53.300110.2Y23 E24 V26M16-Y23 CarbonylContact O-C 3.39Å; M16-Y23 VanDerWaalsContact O-CA 3.26Å; M16-Y23 WeakPolarHBondContact O-CA 3.34Å; M16-E24 PolarHBondContact N-O 2.81Å; M16-E24 PolarHBondContact O-N 2.02Å; M16-V26 HydrophobicContact CE-CG2 3.37Å; M16-V26 HydrophobicContact CG-CG2 3.97Å; M16-V26 HydrophobicContact SD-CG2 3.81Å
17S79.5Confident79.2Confident62 Ų6270.4 Ų70.443%0.43442%0.421SS..EExtended strand (participates in β ladder)trans-77.1130173.5-170.70000110.6S3 S22S3-S17 WeakPolarHBondContact CB-OG 3.22Å; S3-S17 PolarHBondContact OG-OG 2.71Å; S17-S22 PolarHBondContact OG-O 3.43Å
18T75.7Confident79.7Confident77 Ų7770.2 Ų70.247%0.47242%0.419SS..EExtended strand (participates in β ladder)trans-97.911.4-178.547.60000113.3S22 E24T18-S22 PolarHBondContact N-O 3.18Å; T18-S22 WeakPolarHBondContact OG1-CB 3.34Å; T18-S22 PolarHBondContact OG1-O 2.03Å; T18-S22 PolarHBondContact OG1-OG 3.25Å; T18-E24 HydrophobicContact CG2-CB 4.02Å
19G64Low79.1Confident39 Ų3971.6 Ų71.640%0.40243%0.432SS..EExtended strand (participates in β ladder)trans78.2169.6-168.400000111.9N21 S22G19-N21 PolarHBondContact O-N 2.74Å; G19-S22 PolarHBondContact O-N 3.12Å; G19-S22 PolarHBondContact O-OG 2.79Å
20N65.6Low78.1Confident169 Ų16971.9 Ų71.990%0.90444%0.439SS*.THydrogen-bonded Turntrans53.441.3178.8-73.7-8.1000116.9S22N20-S22 PolarHBondContact O-N 3.2Å; N20-S22 VanDerWaalsContact O-N 3.1Å
21N66.1Low77.8Confident135 Ų13569.8 Ų69.872%0.72243%0.428SS*.THydrogen-bonded Turntrans57.618.5-178-68.2-16.4000114.5G19G19-N21 PolarHBondContact O-N 2.74Å
22S75.5Confident77.4Confident52 Ų5269 Ų6936%0.36442%0.424SS..EExtended strand (participates in β ladder)trans-103.9153.9172.854.20000112.5S17 T18 G19 N20S17-S22 PolarHBondContact OG-O 3.43Å; T18-S22 PolarHBondContact N-O 3.18Å; T18-S22 WeakPolarHBondContact OG1-CB 3.34Å; T18-S22 PolarHBondContact OG1-O 2.03Å; T18-S22 PolarHBondContact OG1-OG 3.25Å; G19-S22 PolarHBondContact O-N 3.12Å; G19-S22 PolarHBondContact O-OG 2.79Å; N20-S22 PolarHBondContact O-N 3.2Å; N20-S22 VanDerWaalsContact O-N 3.1Å
23Y82.3Confident77.3Confident88 Ų8867.4 Ų67.435%0.34541%0.407SS..EExtended strand (participates in β ladder)trans-134.1156.6175.670.3-88.8000110.4T8 M16 L35T8-Y23 PolarHBondContact OG1-OH 3.23Å; M16-Y23 CarbonylContact O-C 3.39Å; M16-Y23 VanDerWaalsContact O-CA 3.26Å; M16-Y23 WeakPolarHBondContact O-CA 3.34Å; Y23-L35 HydrophobicContact CE2-CD2 4.24Å
24E84.1Confident77.2Confident117 Ų11773.3 Ų73.355%0.54743%0.431SS..EExtended strand (participates in β ladder)trans-130.2138.6175.1-172.5175.4-175.400109.1M16 T18M16-E24 PolarHBondContact N-O 2.81Å; M16-E24 PolarHBondContact O-N 2.02Å; T18-E24 HydrophobicContact CG2-CB 4.02Å
25C87.4Confident77.2Confident13 Ų1370.1 Ų70.19%0.08841%0.41CS..EExtended strand (participates in β ladder)trans-96.1119.9178.7-61.40000110.7C9 A13 H34C9-C25 WeakPolarHBondContact CA-SG 3.36Å; C9-C25 HydrophobicContact CB-CB 3.87Å; C9-C25 WeakPolarHBondContact CB-SG 3Å; C9-C25 WeakPolarHBondContact SG-CB 3.35Å; C9-C25 CovalentContact SG-SG 2.04Å; C9-C25 PolarHBondContact SG-SG 3.25Å; A13-C25 HydrophobicContact CB-CB 4.31Å; C25-H34 WeakPolarHBondContact CB-O 3.47Å
26V86.1Confident77.1Confident67 Ų6768.7 Ų68.741%0.40640%0.401SS..EExtended strand (participates in β ladder)trans-87.5110173.3-175.20000109.3A13 T14 M16A13-V26 VanDerWaalsContact CA-O 3.26Å; A13-V26 WeakPolarHBondContact CA-O 3.34Å; A13-V26 VanDerWaalsContact CB-O 3.32Å; A13-V26 WeakPolarHBondContact CB-O 3.46Å; T14-V26 PolarHBondContact N-O 2.78Å; T14-V26 PolarHBondContact O-N 3.43Å; M16-V26 HydrophobicContact CE-CG2 3.37Å; M16-V26 HydrophobicContact CG-CG2 3.97Å; M16-V26 HydrophobicContact SD-CG2 3.81Å
27C81.7Confident77.2Confident43 Ų4367.6 Ų67.629%0.29139%0.394SS..PPolyproline II helixtrans-75.1135.2-175.9-53.40000112.7F31 G33 C36C27-F31 HydrophobicContact CB-CB 4.4Å; C27-F31 WeakPolarHBondContact CB-O 3.43Å; C27-G33 PolarHBondContact SG-O 2.86Å; C27-C36 WeakPolarHBondContact CA-SG 3.16Å; C27-C36 HydrophobicContact CB-CB 3.67Å; C27-C36 WeakPolarHBondContact CB-SG 3.22Å; C27-C36 PolarHBondContact N-SG 3.46Å; C27-C36 VanDerWaalsContact N-SG 3.41Å; C27-C36 WeakPolarHBondContact SG-CA 3.02Å; C27-C36 WeakPolarHBondContact SG-CB 3.45Å; C27-C36 CovalentContact SG-SG 2.02Å; C27-C36 PolarHBondContact SG-SG 2.84Å
28P77.4Confident77.1Confident47 Ų4771.3 Ų71.331%0.30540%0.399SS..PPolyproline II helixtrans-71.5159170.227.8-27.5000110.5N11 G30 F31N11-P28 WeakPolarHBondContact O-CG 3.24Å; P28-G30 PolarHBondContact O-N 3.41Å; P28-F31 HydrophobicContact CG-CD2 4.11Å; P28-F31 PolarHBondContact O-N 2.08Å
29S68.3Low76.9Confident103 Ų10376 Ų7672%0.7241%0.408SS*.THydrogen-bonded Turntrans-48.9125.8-179.3-57.30000112.1
30G64.4Low76.9Confident31 Ų3176.5 Ų76.532%0.3240%0.401SS..THydrogen-bonded Turntrans99.90.8179.700000115.4P28 R39 I40P28-G30 PolarHBondContact O-N 3.41Å; G30-R39 CarbonylContact O-C 3.57Å; G30-R39 WeakPolarHBondContact O-CA 3.44Å; G30-I40 PolarHBondContact O-N 2.95Å
31F77.6Confident76.5Confident48 Ų4871.5 Ų71.521%0.21138%0.377CS..EExtended strand (participates in β ladder)trans-126.5146.6175.5-61.1-88.5000112.2N11 C27 P28 C36 R38 R39N11-F31 HydrophobicContact CB-CD1 3.54Å; N11-F31 HydrophobicContact CB-CD2 4Å; N11-F31 HydrophobicContact CB-CE1 3.51Å; N11-F31 HydrophobicContact CB-CE2 3.97Å; N11-F31 HydrophobicContact CB-CG 3.78Å; N11-F31 HydrophobicContact CB-CZ 3.73Å; N11-F31 VanDerWaalsContact ND2-CD1 3.33Å; N11-F31 WeakPolarHBondContact ND2-CD1 3.25Å; N11-F31 WeakPolarHBondContact ND2-CE1 3.24Å; C27-F31 HydrophobicContact CB-CB 4.4Å; C27-F31 WeakPolarHBondContact CB-O 3.43Å; P28-F31 HydrophobicContact CG-CD2 4.11Å; P28-F31 PolarHBondContact O-N 2.08Å; F31-C36 HydrophobicContact CB-CB 4.26Å; F31-R38 CarbonylContact C-O 3.42Å; F31-R38 WeakPolarHBondContact CA-O 3.48Å; F31-R39 HydrophobicContact CD1-CB 4.37Å; F31-R39 HydrophobicContact CD1-CG 4.44Å; F31-R39 HydrophobicContact CE1-CB 4.3Å; F31-R39 HydrophobicContact CE1-CG 4.14Å
32I73.7Confident76.1Confident59 Ų5971.9 Ų71.930%0.30337%0.374SS..EExtended strand (participates in β ladder)trans-135.6168.9176.459.8166.5000109.8C36 E37 R38 I40 A61I32-C36 CarbonylContact O-C 3.36Å; I32-E37 PolarHBondContact O-N 3.49Å; I32-R38 HydrophobicContact CG1-CB 3.8Å; I32-R38 PolarHBondContact N-O 3.29Å; I32-R38 WeakPolarHBondContact O-CB 3.02Å; I32-R38 PolarHBondContact O-N 3.48Å; I32-I40 HydrophobicContact CG1-CG1 4.44Å; I32-I40 HydrophobicContact CG2-CD1 3.83Å; I32-I40 HydrophobicContact CG2-CG1 3.65Å; I32-A61 HydrophobicContact CG2-CB 4.49Å
33G75Confident75.5Confident33 Ų3371.1 Ų71.134%0.3437%0.367SS..SBendtrans106.7158.7-177.300000112C27 L35 C36C27-G33 PolarHBondContact SG-O 2.86Å; G33-L35 PolarHBondContact O-N 2.86Å; G33-C36 PolarHBondContact O-N 3.23Å
34H81.2Confident74.7Confident141 Ų14169 Ų6965%0.65337%0.365SS*.THydrogen-bonded Turntrans-63.6-23.6-175.374.2-51.9000114C25 E37C25-H34 WeakPolarHBondContact CB-O 3.47Å; H34-E37 IonicContact CE1-OE1 2.66Å; H34-E37 PolarHBondContact N-OE2 3.43Å; H34-E37 IonicContact ND1-OE1 3.91Å; H34-E37 PolarHBondContact ND1-OE1 3.17Å; H34-E37 IonicContact ND1-OE2 3.58Å
35L85.8Confident73.5Confident25 Ų2569.8 Ų69.813%0.13137%0.37CS..THydrogen-bonded Turntrans-115.812.3174-61.4174.4000111.2T8 Q10 Y23 G33 E37T8-L35 VanDerWaalsContact OG1-CD2 3.32Å; T8-L35 WeakPolarHBondContact OG1-CD2 3.12Å; Q10-L35 WeakPolarHBondContact CB-O 3.22Å; Q10-L35 PolarHBondContact N-O 3.42Å; Y23-L35 HydrophobicContact CE2-CD2 4.24Å; G33-L35 PolarHBondContact O-N 2.86Å; L35-E37 VanDerWaalsContact C-OE2 3.23Å; L35-E37 VanDerWaalsContact CA-OE2 3.3Å; L35-E37 WeakPolarHBondContact CA-OE2 3.26Å; L35-E37 WeakPolarHBondContact CB-OE2 3Å; L35-E37 PolarHBondContact N-OE2 3.39Å; L35-E37 PolarHBondContact O-N 3.27Å
36C85.2Confident72.1Confident0 Ų075.9 Ų75.90%040%0.402CS..SBendtrans60.531.2-176.2-47.40000113.8N11 A13 C27 F31 I32 G33N11-C36 PolarHBondContact ND2-O 3.44Å; A13-C36 HydrophobicContact CB-CB 3.73Å; A13-C36 WeakPolarHBondContact CB-SG 3.49Å; C27-C36 WeakPolarHBondContact CA-SG 3.16Å; C27-C36 HydrophobicContact CB-CB 3.67Å; C27-C36 WeakPolarHBondContact CB-SG 3.22Å; C27-C36 PolarHBondContact N-SG 3.46Å; C27-C36 VanDerWaalsContact N-SG 3.41Å; C27-C36 WeakPolarHBondContact SG-CA 3.02Å; C27-C36 WeakPolarHBondContact SG-CB 3.45Å; C27-C36 CovalentContact SG-SG 2.02Å; C27-C36 PolarHBondContact SG-SG 2.84Å; F31-C36 HydrophobicContact CB-CB 4.26Å; I32-C36 CarbonylContact O-C 3.36Å; G33-C36 PolarHBondContact O-N 3.23Å
37E84.8Confident70.7Confident70 Ų7076.9 Ų76.933%0.32741%0.405SS..  trans-78.8-18.8-172.568.3-79.3-169.800114.2I32 H34 L35I32-E37 PolarHBondContact O-N 3.49Å; H34-E37 IonicContact CE1-OE1 2.66Å; H34-E37 PolarHBondContact N-OE2 3.43Å; H34-E37 IonicContact ND1-OE1 3.91Å; H34-E37 PolarHBondContact ND1-OE1 3.17Å; H34-E37 IonicContact ND1-OE2 3.58Å; L35-E37 VanDerWaalsContact C-OE2 3.23Å; L35-E37 VanDerWaalsContact CA-OE2 3.3Å; L35-E37 WeakPolarHBondContact CA-OE2 3.26Å; L35-E37 WeakPolarHBondContact CB-OE2 3Å; L35-E37 PolarHBondContact N-OE2 3.39Å; L35-E37 PolarHBondContact O-N 3.27Å
38R77.9Confident69.9Low140 Ų14078.9 Ų78.953%0.52842%0.419SS..EExtended strand (participates in β ladder)trans-105.4133.2-177.1-69.6177.772-1751.6110.9F31 I32F31-R38 CarbonylContact C-O 3.42Å; F31-R38 WeakPolarHBondContact CA-O 3.48Å; I32-R38 HydrophobicContact CG1-CB 3.8Å; I32-R38 PolarHBondContact N-O 3.29Å; I32-R38 WeakPolarHBondContact O-CB 3.02Å; I32-R38 PolarHBondContact O-N 3.48Å
39R70.8Confident69.2Low175 Ų17577.2 Ų77.266%0.6641%0.409SS*.EExtended strand (participates in β ladder)trans-81.5139.8172.1-158-178.8-139.5-142.54.4110G30 F31 T41G30-R39 CarbonylContact O-C 3.57Å; G30-R39 WeakPolarHBondContact O-CA 3.44Å; F31-R39 HydrophobicContact CD1-CB 4.37Å; F31-R39 HydrophobicContact CD1-CG 4.44Å; F31-R39 HydrophobicContact CE1-CB 4.3Å; F31-R39 HydrophobicContact CE1-CG 4.14Å; R39-T41 VanDerWaalsContact C-N 3.29Å; R39-T41 HydrophobicContact CB-CG2 3.9Å; R39-T41 HydrophobicContact CG-CG2 3.93Å; R39-T41 PolarHBondContact O-N 2.92Å; R39-T41 PolarHBondContact O-OG1 2.79Å
40I64.6Low68.6Low50 Ų5075.7 Ų75.726%0.25640%0.402SS..  trans-72.487172.2-57.6174.1000107.5G30 I32 V43G30-I40 PolarHBondContact O-N 2.95Å; I32-I40 HydrophobicContact CG1-CG1 4.44Å; I32-I40 HydrophobicContact CG2-CD1 3.83Å; I32-I40 HydrophobicContact CG2-CG1 3.65Å; I40-V43 HydrophobicContact CG2-CG2 4.26Å
41T57.7Low68Low65 Ų6581.4 Ų81.440%0.39943%0.425SS..  trans-108.2-5.9-17745.30000114.3R39 M45R39-T41 VanDerWaalsContact C-N 3.29Å; R39-T41 HydrophobicContact CB-CG2 3.9Å; R39-T41 HydrophobicContact CG-CG2 3.93Å; R39-T41 PolarHBondContact O-N 2.92Å; R39-T41 PolarHBondContact O-OG1 2.79Å; T41-M45 WeakPolarHBondContact O-CE 3.3Å; T41-M45 WeakPolarHBondContact O-CG 3.24Å
42E56.7Low67Low143 Ų14382.5 Ų82.567%0.66845%0.451SS*.SBendtrans-103-19.8-165.8-69.3178.2-173.400115.4
43V62.4Low66.3Low36 Ų3680.4 Ų80.422%0.21844%0.441CS..THydrogen-bonded Turntrans-82.8-20-170.1-1640000113.9I40 P57 Y64I40-V43 HydrophobicContact CG2-CG2 4.26Å; V43-P57 HydrophobicContact CB-CB 4.37Å; V43-Y64 HydrophobicContact CG1-CD1 4.25Å
44C65.8Low66.1Low43 Ų4382.5 Ų82.529%0.29145%0.447SS..THydrogen-bonded Turntrans-124.820.6178.3-70.40000113.5N46 C55C44-N46 PolarHBondContact O-N 2.84Å; C44-C55 VanDerWaalsContact CA-SG 3.58Å; C44-C55 HydrophobicContact CB-CB 3.8Å; C44-C55 WeakPolarHBondContact CB-SG 3.48Å; C44-C55 VanDerWaalsContact SG-C 3.52Å; C44-C55 WeakPolarHBondContact SG-CB 3.03Å; C44-C55 CovalentContact SG-SG 2.05Å; C44-C55 PolarHBondContact SG-SG 3.33Å
45M59.2Low65.7Low134 Ų13476.8 Ų76.866%0.6642%0.423SS*.SBendtrans-64.6-23.8-174.1-117.5171.9-175.100113.7T41T41-M45 WeakPolarHBondContact O-CE 3.3Å; T41-M45 WeakPolarHBondContact O-CG 3.24Å
46N57Low64.8Low141 Ų14182.5 Ų82.575%0.75444%0.443SS*.SBendtrans-130119.1165.8-83.1-27.8000107.1C44 S48C44-N46 PolarHBondContact O-N 2.84Å; N46-S48 VanDerWaalsContact C-N 3.33Å; N46-S48 PolarHBondContact O-N 3.38Å; N46-S48 PolarHBondContact O-OG 3.43Å
47N58.2Low63.9Low87 Ų8785.8 Ų85.847%0.46546%0.464SS..  trans-63.390.2-177.9-169.812.9000110.7C49 S53 C55N47-C49 PolarHBondContact O-N 3.22Å; N47-C49 VanDerWaalsContact OD1-CB 3.31Å; N47-C49 WeakPolarHBondContact OD1-CB 3.3Å; N47-C49 PolarHBondContact OD1-N 3.45Å; N47-S53 PolarHBondContact ND2-O 3.42Å; N47-S53 PolarHBondContact OD1-O 2.96Å; N47-C55 WeakPolarHBondContact OD1-CB 3.25Å
48S63.3Low62.8Low85 Ų8587.4 Ų87.459%0.59447%0.47SS*.  trans-752.3179.3-52.10000113.2N46N46-S48 VanDerWaalsContact C-N 3.33Å; N46-S48 PolarHBondContact O-N 3.38Å; N46-S48 PolarHBondContact O-OG 3.43Å
49C64.8Low61.6Low12 Ų1291.5 Ų91.58%0.08149%0.487CS..  trans-78.5124.7177.7-61.80000111.2N47 C66N47-C49 PolarHBondContact O-N 3.22Å; N47-C49 VanDerWaalsContact OD1-CB 3.31Å; N47-C49 WeakPolarHBondContact OD1-CB 3.3Å; N47-C49 PolarHBondContact OD1-N 3.45Å; C49-C66 VanDerWaalsContact CA-SG 3.52Å; C49-C66 HydrophobicContact CB-CB 3.66Å; C49-C66 WeakPolarHBondContact CB-SG 3.44Å; C49-C66 VanDerWaalsContact SG-CA 3.51Å; C49-C66 WeakPolarHBondContact SG-CB 3.01Å; C49-C66 CovalentContact SG-SG 2.03Å; C49-C66 PolarHBondContact SG-SG 3.08Å
50A54.2Low61.1Low71 Ų7186.6 Ų86.659%0.58747%0.474SS*.G310 helixtrans-64.2158.3173.400000111.6G52 S53A50-G52 PolarHBondContact O-N 2.79Å; A50-S53 PolarHBondContact O-N 2.95Å; A50-S53 PolarHBondContact O-OG 2.82Å
51N52.3Low60.4Low151 Ų15185.8 Ų85.881%0.80748%0.475SS*.G310 helixtrans62.730.4169.8-57.9-26.3000116.5S53N51-S53 PolarHBondContact O-N 3.19Å
52G57.5Low60.3Low72 Ų7292.5 Ų92.574%0.74249%0.494SS*.G310 helixtrans69.817.7176.300000114A50A50-G52 PolarHBondContact O-N 2.79Å
53S58.9Low60.3Low15 Ų1589.5 Ų89.511%0.10548%0.483CS..PPolyproline II helixtrans-68.3153175.5-37.80000110.6N47 A50 N51N47-S53 PolarHBondContact ND2-O 3.42Å; N47-S53 PolarHBondContact OD1-O 2.96Å; A50-S53 PolarHBondContact O-N 2.95Å; A50-S53 PolarHBondContact O-OG 2.82Å; N51-S53 PolarHBondContact O-N 3.19Å
54T69.7Low60.7Low76 Ų7692.7 Ų92.747%0.46649%0.492SS..EExtended strand (participates in β ladder)trans-91.3121.1-177.2-50.20000110.2D67T54-D67 PolarHBondContact N-O 3.24Å; T54-D67 PolarHBondContact O-N 3.31Å
55C72.1Confident60.9Low21 Ų2193.1 Ų93.114%0.14249%0.493CS..EExtended strand (participates in β ladder)trans-67.8128173.4-1760000111C44 N47C44-C55 VanDerWaalsContact CA-SG 3.58Å; C44-C55 HydrophobicContact CB-CB 3.8Å; C44-C55 WeakPolarHBondContact CB-SG 3.48Å; C44-C55 VanDerWaalsContact SG-C 3.52Å; C44-C55 WeakPolarHBondContact SG-CB 3.03Å; C44-C55 CovalentContact SG-SG 2.05Å; C44-C55 PolarHBondContact SG-SG 3.33Å; N47-C55 WeakPolarHBondContact OD1-CB 3.25Å
56R67.7Low61.5Low146 Ų14689.6 Ų89.655%0.55148%0.481SS*.EExtended strand (participates in β ladder)trans-124.7120.3173-95.1-172.1170.6161.7-9.2110.4Y64 T65 D67R56-Y64 CarbonylContact O-C 3.55Å; R56-Y64 VanDerWaalsContact O-CA 3.23Å; R56-Y64 WeakPolarHBondContact O-CA 3.31Å; R56-T65 WeakPolarHBondContact CB-OG1 3.27Å; R56-T65 PolarHBondContact N-O 3.16Å; R56-T65 PolarHBondContact O-N 3.35Å; R56-T65 PolarHBondContact O-OG1 2.94Å; R56-D67 WeakPolarHBondContact CD-OD2 3.13Å; R56-D67 IonicContact CZ-OD2 3.8Å; R56-D67 IonicContact NE-OD2 3.42Å; R56-D67 IonicContact NH1-OD2 3.79Å; R56-D67 PolarHBondContact NH1-OD2 3.1Å
57P65.7Low61.7Low69 Ų6985.6 Ų85.645%0.44846%0.46SS..EExtended strand (participates in β ladder)trans-67.8138.6175.825.1-29.3000111.4V43V43-P57 HydrophobicContact CB-CB 4.37Å
58K61.8Low61.4Low103 Ų10389.3 Ų89.345%0.44847%0.468SS..  trans-79.9162171.9-77.9-167.2176.11780111.1D60 A61 N63 T65K58-D60 WeakPolarHBondContact CB-OD1 3.45Å; K58-D60 PolarHBondContact O-N 3.13Å; K58-D60 VanDerWaalsContact O-N 3.15Å; K58-A61 PolarHBondContact O-N 2.73Å; K58-N63 HydrophobicContact CB-CB 4.05Å; K58-N63 WeakPolarHBondContact CB-O 3.29Å; K58-N63 HydrophobicContact CD-CB 3.85Å; K58-N63 HydrophobicContact CG-CB 4.22Å; K58-N63 PolarHBondContact N-O 3.11Å; K58-T65 HydrophobicContact CD-CG2 4.25Å; K58-T65 HydrophobicContact CG-CG2 3.94Å
59Y52.7Low60.5Low226 Ų22692.1 Ų92.189%0.88647%0.472SS*.THydrogen-bonded Turntrans-62.9-15.3-179.5-69.7-79.9000114.9A61Y59-A61 VanDerWaalsContact C-N 3.31Å; Y59-A61 PolarHBondContact O-N 2.96Å
60D60Low59.2Low73 Ų7398.3 Ų98.339%0.3950%0.504SS..THydrogen-bonded Turntrans-85.93.2-177.559.59.4000113.8K58 Y62 N63K58-D60 WeakPolarHBondContact CB-OD1 3.45Å; K58-D60 PolarHBondContact O-N 3.13Å; K58-D60 VanDerWaalsContact O-N 3.15Å; D60-Y62 WeakPolarHBondContact O-CD2 3.34Å; D60-Y62 PolarHBondContact O-N 3.11Å; D60-Y62 PolarHBondContact OD1-N 2.87Å; D60-N63 WeakPolarHBondContact OD1-CB 3.35Å; D60-N63 PolarHBondContact OD1-N 3.37Å; D60-N63 PolarHBondContact OD2-ND2 2.03Å
61A50.3Low58.1Low33 Ų33104.4 Ų104.427%0.27352%0.517SS..SBendtrans60.71.3178.800000116.3I32 K58 Y59I32-A61 HydrophobicContact CG2-CB 4.49Å; K58-A61 PolarHBondContact O-N 2.73Å; Y59-A61 VanDerWaalsContact C-N 3.31Å; Y59-A61 PolarHBondContact O-N 2.96Å
62Y56Low57Low205 Ų205107.4 Ų107.480%0.80452%0.523SS*.SBendtrans-120.8-16.2-180-61.8-71.7000113.7D60D60-Y62 WeakPolarHBondContact O-CD2 3.34Å; D60-Y62 PolarHBondContact O-N 3.11Å; D60-Y62 PolarHBondContact OD1-N 2.87Å
63N57.4Low55.7Low80 Ų80109 Ų10943%0.42852%0.523SS..  trans-116.5158-178.1-70.2-39.4000113.2K58 D60K58-N63 HydrophobicContact CB-CB 4.05Å; K58-N63 WeakPolarHBondContact CB-O 3.29Å; K58-N63 HydrophobicContact CD-CB 3.85Å; K58-N63 HydrophobicContact CG-CB 4.22Å; K58-N63 PolarHBondContact N-O 3.11Å; D60-N63 WeakPolarHBondContact OD1-CB 3.35Å; D60-N63 PolarHBondContact OD1-N 3.37Å; D60-N63 PolarHBondContact OD2-ND2 2.03Å
64Y69.7Low54.3Low103 Ų103117.9 Ų117.940%0.40456%0.56SS.*EExtended strand (participates in β ladder)trans-129.6159.5170.163.2-83.8000111.2V43 R56V43-Y64 HydrophobicContact CG1-CD1 4.25Å; R56-Y64 CarbonylContact O-C 3.55Å; R56-Y64 VanDerWaalsContact O-CA 3.23Å; R56-Y64 WeakPolarHBondContact O-CA 3.31Å
65T71.5Confident52.3Low53 Ų53118.9 Ų118.933%0.32557%0.57SS.*EExtended strand (participates in β ladder)trans-116.9149.2169.456.60000109.7R56 K58R56-T65 WeakPolarHBondContact CB-OG1 3.27Å; R56-T65 PolarHBondContact N-O 3.16Å; R56-T65 PolarHBondContact O-N 3.35Å; R56-T65 PolarHBondContact O-OG1 2.94Å; K58-T65 HydrophobicContact CD-CG2 4.25Å; K58-T65 HydrophobicContact CG-CG2 3.94Å
66C70.8Confident50.2Low60 Ų60122.6 Ų122.641%0.40560%0.596SS.*EExtended strand (participates in β ladder)trans-106.7106.7175.2-63.30000109C49C49-C66 VanDerWaalsContact CA-SG 3.52Å; C49-C66 HydrophobicContact CB-CB 3.66Å; C49-C66 WeakPolarHBondContact CB-SG 3.44Å; C49-C66 VanDerWaalsContact SG-CA 3.51Å; C49-C66 WeakPolarHBondContact SG-CB 3.01Å; C49-C66 CovalentContact SG-SG 2.03Å; C49-C66 PolarHBondContact SG-SG 3.08Å
67D61.6Low48.5Very low56 Ų56123.4 Ų123.430%0.29961%0.61SS.*EExtended strand (participates in β ladder)trans-87.4123.2178.4-95.1-23.1000110.8T54 R56T54-D67 PolarHBondContact N-O 3.24Å; T54-D67 PolarHBondContact O-N 3.31Å; R56-D67 WeakPolarHBondContact CD-OD2 3.13Å; R56-D67 IonicContact CZ-OD2 3.8Å; R56-D67 IonicContact NE-OD2 3.42Å; R56-D67 IonicContact NH1-OD2 3.79Å; R56-D67 PolarHBondContact NH1-OD2 3.1Å
68Y52.6Low46.8Very low165 Ų165125.9 Ų125.965%0.64763%0.628SS**  trans-89113.8173.1-171.1-99.7000110L70Y68-L70 HydrophobicContact CD1-CG 4.21Å; Y68-L70 HydrophobicContact CE1-CD2 4.28Å; Y68-L70 HydrophobicContact CE1-CG 4.12Å; Y68-L70 PolarHBondContact O-N 2.83Å
69Q42.8Very low45.2Very low144 Ų144132 Ų13267%0.67365%0.648SS**  trans-87.4102.1177.8-74.5-79.8-27.600110.3K71Q69-K71 PolarHBondContact O-N 3.42Å
70L37.1Very low44.2Very low143 Ų143125.4 Ų125.475%0.74964%0.635SS**  trans-64.598.5166.2-85.5155.1000109.9Y68 K72Y68-L70 HydrophobicContact CD1-CG 4.21Å; Y68-L70 HydrophobicContact CE1-CD2 4.28Å; Y68-L70 HydrophobicContact CE1-CG 4.12Å; Y68-L70 PolarHBondContact O-N 2.83Å; L70-K72 PolarHBondContact O-N 2.82Å; L70-K72 VanDerWaalsContact O-N 3.09Å
71K32.3Very low43Very low199 Ų199129.6 Ų129.687%0.86566%0.658SS**  trans-65.3107.9163.8-82.2-172177.7179.20109Q69 S73Q69-K71 PolarHBondContact O-N 3.42Å; K71-S73 PolarHBondContact O-N 3.27Å
72K29.1Very low42.5Very low213 Ų213136 Ų13693%0.92669%0.687SS**  trans-62.4112.3167.5-84.8178.2172.9174.90110.3L70L70-K72 PolarHBondContact O-N 2.82Å; L70-K72 VanDerWaalsContact O-N 3.09Å
73S29.9Very low42Very low106 Ų106132.1 Ų132.174%0.74168%0.679SS**  trans-154.5114.1150.459.60000110.9K71K71-S73 PolarHBondContact O-N 3.27Å
74F29.3Very low42Very low202 Ų202133.4 Ų133.489%0.88668%0.683SS**  trans37120.7147-89.5-98.1000121.5
75S28Very low41.6Very low97 Ų97129.7 Ų129.768%0.67867%0.672SS**  trans61.6120.213867.30000121.3
76S29Very low40.9Very low99 Ų99130 Ų13069%0.69268%0.68SS**  trans71.2119.7138.4630000120
77L30.2Very low40.1Very low162 Ų162136.5 Ų136.585%0.84870%0.701SS**  trans69.3108.3157.9-80.389.6000118.7
78C30.1Very low40.1Very low121 Ų121138.1 Ų138.182%0.81871%0.71SS**  165.499.4118.8-88.20000108.4
79R28.5Very low41Very low233 Ų233131.8 Ų131.888%0.87969%0.689SS**  85.4105.894.9-122.3-175.8-176.6173.40.4112.9
80S31.5Very low42.4Very low87 Ų87125.2 Ų125.261%0.60866%0.659SS**  trans29.9115.4142.9560000118.2
81D35Very low44.1Very low161 Ų161126.1 Ų126.186%0.86165%0.652SS**  trans172.721.9134.6-80.8-14000115.7
82L40Very low45.8Very low168 Ų168121.3 Ų121.388%0.8864%0.641SS**  trans-122.273.8169.6-85.9130.8000110.6
83L45.7Very low48Very low122 Ų122113 Ų11364%0.63961%0.607SS**  trans-81.4113.1166.6-146.577.7000106.8C85 A86L83-C85 CarbonylContact O-C 3.51Å; L83-C85 PolarHBondContact O-N 2.74Å; L83-A86 PolarHBondContact O-N 3.48Å
84M57Low50.1Low107 Ų107109 Ų10953%0.52758%0.583SS.*SBendtrans-65.8-21.7-178.2-66.2-129.316600111.6A86 E98M84-A86 PolarHBondContact O-N 3.48Å; M84-E98 PolarHBondContact N-OE1 3.21Å
85C62.5Low52.5Low25 Ų25107.2 Ų107.217%0.16958%0.575CS.*SBendtrans-8871.9159.7-69.30000111.7L83 C96 E98L83-C85 CarbonylContact O-C 3.51Å; L83-C85 PolarHBondContact O-N 2.74Å; C85-C96 WeakPolarHBondContact CA-SG 3.14Å; C85-C96 HydrophobicContact CB-CB 3.74Å; C85-C96 WeakPolarHBondContact CB-SG 2.95Å; C85-C96 WeakPolarHBondContact SG-CB 3.48Å; C85-C96 CovalentContact SG-SG 2.03Å; C85-C96 PolarHBondContact SG-SG 2.96Å; C85-E98 HydrophobicContact CB-CG 4.38Å
86A56.6Low54.9Low59 Ų59104.6 Ų104.649%0.48856%0.556SS.*  trans-60.3152.3170.200000111.1L83 M84 D88 T89L83-A86 PolarHBondContact O-N 3.48Å; M84-A86 PolarHBondContact O-N 3.48Å; A86-D88 PolarHBondContact O-N 3.11Å; A86-D88 VanDerWaalsContact O-N 3.09Å; A86-T89 PolarHBondContact O-N 2.75Å; A86-T89 PolarHBondContact O-OG1 2.99Å
87K53.8Low57Low197 Ų197104.4 Ų104.486%0.85755%0.545SS*.THydrogen-bonded Turntrans-53.5121.6178-120.6177.7-178.8176.90108.9
88D60.6Low58.5Low90 Ų90102.1 Ų102.148%0.48153%0.53SS..THydrogen-bonded Turntrans89.14.7175.1-50.3-30.2000118.3A86 C90 R91A86-D88 PolarHBondContact O-N 3.11Å; A86-D88 VanDerWaalsContact O-N 3.09Å; D88-C90 VanDerWaalsContact C-N 3.33Å; D88-C90 PolarHBondContact O-N 2.98Å; D88-R91 HydrophobicContact CB-CB 4.31Å; D88-R91 HydrophobicContact CB-CG 4.37Å; D88-R91 PolarHBondContact O-N 2.84Å; D88-R91 VanDerWaalsContact O-N 3.16Å; D88-R91 WeakPolarHBondContact OD1-CD 3.47Å; D88-R91 IonicContact OD1-CZ 3.54Å; D88-R91 IonicContact OD1-NE 3.04Å; D88-R91 PolarHBondContact OD1-NE 2.85Å; D88-R91 IonicContact OD1-NH1 2.71Å; D88-R91 PolarHBondContact OD1-NH1 3.09Å; D88-R91 IonicContact OD1-NH2 3.93Å; D88-R91 IonicContact OD2-NH1 3.54Å
89T71.2Confident59.8Low32 Ų32101 Ų10120%0.19652%0.516CS..THydrogen-bonded Turntrans-56.7-37.6-178.5-51.80000114.9A86 F103 T115A86-T89 PolarHBondContact O-N 2.75Å; A86-T89 PolarHBondContact O-OG1 2.99Å; T89-F103 HydrophobicContact CG2-CD1 4.17Å; T89-F103 HydrophobicContact CG2-CD2 3.66Å; T89-F103 HydrophobicContact CG2-CE1 3.8Å; T89-F103 HydrophobicContact CG2-CE2 3.25Å; T89-F103 HydrophobicContact CG2-CG 4.12Å; T89-F103 HydrophobicContact CG2-CZ 3.33Å; T89-T115 VanDerWaalsContact O-CB 3.27Å; T89-T115 WeakPolarHBondContact O-CB 3.39Å; T89-T115 VanDerWaalsContact O-CG2 3.3Å; T89-T115 WeakPolarHBondContact O-CG2 3.45Å
90C72.7Confident61Low6 Ų698.1 Ų98.14%0.04152%0.518CS..THydrogen-bonded Turntrans-109.625.5179.4-520000113.2D88 G94 C96 C105 T115D88-C90 VanDerWaalsContact C-N 3.33Å; D88-C90 PolarHBondContact O-N 2.98Å; C90-G94 CarbonylContact O-C 3.29Å; C90-G94 WeakPolarHBondContact O-CA 3.03Å; C90-G94 PolarHBondContact O-N 2.07Å; C90-G94 VanDerWaalsContact O-O 3.09Å; C90-C96 HydrophobicContact CB-CB 4.46Å; C90-C96 WeakPolarHBondContact SG-CA 3.41Å; C90-C96 WeakPolarHBondContact SG-CB 3.19Å; C90-C96 PolarHBondContact SG-N 3.5Å; C90-C105 VanDerWaalsContact CA-SG 3.52Å; C90-C105 HydrophobicContact CB-CB 3.7Å; C90-C105 WeakPolarHBondContact CB-SG 3.48Å; C90-C105 WeakPolarHBondContact SG-CA 3.36Å; C90-C105 WeakPolarHBondContact SG-CB 3.35Å; C90-C105 CovalentContact SG-SG 2.02Å; C90-C105 PolarHBondContact SG-SG 3.15Å; C90-T115 CarbonylContact C-O 3.45Å
91R73Confident61.8Low163 Ų163101.9 Ų101.962%0.61553%0.531SS*.THydrogen-bonded Turntrans-90.1146.9-179-81.3-161.1-177.6168.1-9.5112D88D88-R91 HydrophobicContact CB-CB 4.31Å; D88-R91 HydrophobicContact CB-CG 4.37Å; D88-R91 PolarHBondContact O-N 2.84Å; D88-R91 VanDerWaalsContact O-N 3.16Å; D88-R91 WeakPolarHBondContact OD1-CD 3.47Å; D88-R91 IonicContact OD1-CZ 3.54Å; D88-R91 IonicContact OD1-NE 3.04Å; D88-R91 PolarHBondContact OD1-NE 2.85Å; D88-R91 IonicContact OD1-NH1 2.71Å; D88-R91 PolarHBondContact OD1-NH1 3.09Å; D88-R91 IonicContact OD1-NH2 3.93Å; D88-R91 IonicContact OD2-NH1 3.54Å
92P69Low63.1Low98 Ų9895.1 Ų95.164%0.63650%0.499SS*.THydrogen-bonded Turncis-89.2-13.910.41.716000114.4
93N74.8Confident64.8Low37 Ų3791.1 Ų91.120%0.19848%0.475CS..THydrogen-bonded Turntrans-126.735.2-156.2-60.4-64.8000113.3C107 T108 F111 C116N93-C107 CarbonylContact O-C 3.59Å; N93-C107 VanDerWaalsContact O-CA 3.29Å; N93-C107 WeakPolarHBondContact O-CA 3.4Å; N93-T108 WeakPolarHBondContact CB-OG1 3.16Å; N93-T108 PolarHBondContact O-N 3.06Å; N93-T108 PolarHBondContact O-OG1 2.8Å; N93-F111 HydrophobicContact CB-CB 3.77Å; N93-F111 HydrophobicContact CB-CD1 3.78Å; N93-F111 HydrophobicContact CB-CD2 3.41Å; N93-F111 VanDerWaalsContact CB-CD2 3.41Å; N93-F111 HydrophobicContact CB-CE1 4.22Å; N93-F111 HydrophobicContact CB-CE2 3.88Å; N93-F111 HydrophobicContact CB-CG 3.35Å; N93-F111 HydrophobicContact CB-CZ 4.25Å; N93-F111 VanDerWaalsContact CG-CD2 3.47Å; N93-F111 VanDerWaalsContact CG-CE1 3.49Å; N93-F111 WeakPolarHBondContact ND2-CD1 3.02Å; N93-F111 WeakPolarHBondContact ND2-CE1 3.21Å; N93-F111 VanDerWaalsContact ND2-CZ 3.27Å; N93-F111 WeakPolarHBondContact ND2-CZ 3.48Å; N93-F111 WeakPolarHBondContact OD1-CE2 3.03Å; N93-F111 WeakPolarHBondContact OD1-CZ 3.33Å; N93-C116 HydrophobicContact CB-CB 4.41Å; N93-C116 WeakPolarHBondContact O-CB 3.28Å
94G74Confident66.3Low24 Ų2490.7 Ų90.725%0.24747%0.469CS..EExtended strand (participates in β ladder)trans-151.8160.6179.700000114.5C90 S106C90-G94 CarbonylContact O-C 3.29Å; C90-G94 WeakPolarHBondContact O-CA 3.03Å; C90-G94 PolarHBondContact O-N 2.07Å; C90-G94 VanDerWaalsContact O-O 3.09Å; G94-S106 CarbonylContact C-O 3.55Å; G94-S106 WeakPolarHBondContact CA-O 3.48Å
95K78.8Confident67.2Low164 Ų16486.5 Ų86.571%0.71345%0.451SS*.EExtended strand (participates in β ladder)trans-109.3127.3172.2-100.9-175.8173.5-176.90109.8C105 S106K95-C105 CarbonylContact O-C 3.59Å; K95-S106 PolarHBondContact N-O 3.35Å; K95-S106 PolarHBondContact O-N 3.02Å
96C79.6Confident67.9Low42 Ų4288 Ų8828%0.28446%0.461SS..EExtended strand (participates in β ladder)trans-78.2136.8176.8-168.90000111.5C85 C90 E104C85-C96 WeakPolarHBondContact CA-SG 3.14Å; C85-C96 HydrophobicContact CB-CB 3.74Å; C85-C96 WeakPolarHBondContact CB-SG 2.95Å; C85-C96 WeakPolarHBondContact SG-CB 3.48Å; C85-C96 CovalentContact SG-SG 2.03Å; C85-C96 PolarHBondContact SG-SG 2.96Å; C90-C96 HydrophobicContact CB-CB 4.46Å; C90-C96 WeakPolarHBondContact SG-CA 3.41Å; C90-C96 WeakPolarHBondContact SG-CB 3.19Å; C90-C96 PolarHBondContact SG-N 3.5Å; C96-E104 CarbonylContact C-O 3.58Å
97M72Confident68.7Low94 Ų9487.3 Ų87.346%0.46345%0.452SS..EExtended strand (participates in β ladder)trans-122.9128.7175-57.3-177.3179.100108.5F103 E104 S106M97-F103 CarbonylContact O-C 3.41Å; M97-F103 VanDerWaalsContact O-CA 3.27Å; M97-F103 WeakPolarHBondContact O-CA 3.32Å; M97-E104 PolarHBondContact N-O 3.41Å; M97-E104 PolarHBondContact O-N 2.03Å; M97-S106 VanDerWaalsContact CE-CB 3.41Å
98E62.8Low69.4Low115 Ų11581.2 Ų81.254%0.53743%0.432SS..EExtended strand (participates in β ladder)trans-80.8135176.8-69.7-173.8150.500110.6M84 C85M84-E98 PolarHBondContact N-OE1 3.21Å; C85-E98 HydrophobicContact CB-CG 4.38Å
99L57.7Low69.1Low98 Ų9883.3 Ų83.351%0.51345%0.45SS..EExtended strand (participates in β ladder)trans-119.7158.3173.7-68.7169.6000109.1D101 G102 E104L99-D101 PolarHBondContact O-N 3.14Å; L99-G102 PolarHBondContact N-O 3.39Å; L99-G102 PolarHBondContact O-N 2.77Å; L99-E104 HydrophobicContact CD1-CB 3.94Å
100D52Low68.2Low171 Ų17184.7 Ų84.791%0.91447%0.471SS*.THydrogen-bonded Turntrans-55.7-25.1-178.4-71.7-33.9000113.2
101D49Very low67.8Low167 Ų16787.4 Ų87.489%0.89348%0.482SS*.THydrogen-bonded Turntrans-12931179.4-56.5-37.1000113.7L99L99-D101 PolarHBondContact O-N 3.14Å
102G63Low67.4Low18 Ų1883.2 Ų83.219%0.18647%0.474CS..EExtended strand (participates in β ladder)trans157.1-151.7176.400000116.3L99L99-G102 PolarHBondContact N-O 3.39Å; L99-G102 PolarHBondContact O-N 2.77Å
103F75.1Confident67.2Low85 Ų8579.9 Ų79.937%0.37346%0.458SS..EExtended strand (participates in β ladder)trans-132.4153.117372.9-89.8000111.2T89 M97T89-F103 HydrophobicContact CG2-CD1 4.17Å; T89-F103 HydrophobicContact CG2-CD2 3.66Å; T89-F103 HydrophobicContact CG2-CE1 3.8Å; T89-F103 HydrophobicContact CG2-CE2 3.25Å; T89-F103 HydrophobicContact CG2-CG 4.12Å; T89-F103 HydrophobicContact CG2-CZ 3.33Å; M97-F103 CarbonylContact O-C 3.41Å; M97-F103 VanDerWaalsContact O-CA 3.27Å; M97-F103 WeakPolarHBondContact O-CA 3.32Å
104E76.3Confident67Low113 Ų11386.6 Ų86.653%0.52849%0.488SS..EExtended strand (participates in β ladder)trans-126.1134.1172.4-174.7174.2-174.300110.2C96 M97 L99C96-E104 CarbonylContact C-O 3.58Å; M97-E104 PolarHBondContact N-O 3.41Å; M97-E104 PolarHBondContact O-N 2.03Å; L99-E104 HydrophobicContact CD1-CB 3.94Å
105C77.1Confident67.2Low19 Ų1987.5 Ų87.513%0.12849%0.489CS..EExtended strand (participates in β ladder)trans-98.8113.3178.3-69.20000111.8C90 K95 C107 E114C90-C105 VanDerWaalsContact CA-SG 3.52Å; C90-C105 HydrophobicContact CB-CB 3.7Å; C90-C105 WeakPolarHBondContact CB-SG 3.48Å; C90-C105 WeakPolarHBondContact SG-CA 3.36Å; C90-C105 WeakPolarHBondContact SG-CB 3.35Å; C90-C105 CovalentContact SG-SG 2.02Å; C90-C105 PolarHBondContact SG-SG 3.15Å; K95-C105 CarbonylContact O-C 3.59Å; C105-C107 PolarHBondContact O-N 2.97Å; C105-E114 WeakPolarHBondContact CB-O 3.3Å; C105-E114 PolarHBondContact SG-O 2.73Å
106S77.4Confident67Low57 Ų5779.7 Ų79.740%0.39946%0.455SS..EExtended strand (participates in β ladder)trans-81.4100.3170.4167.10000110.9G94 K95 M97G94-S106 CarbonylContact C-O 3.55Å; G94-S106 WeakPolarHBondContact CA-O 3.48Å; K95-S106 PolarHBondContact N-O 3.35Å; K95-S106 PolarHBondContact O-N 3.02Å; M97-S106 VanDerWaalsContact CE-CB 3.41Å
107C72.5Confident66.5Low43 Ų4382.4 Ų82.429%0.29147%0.467SS..EExtended strand (participates in β ladder)trans-73.2144.5-178-52.10000113.9N93 C105 F111 C116N93-C107 CarbonylContact O-C 3.59Å; N93-C107 VanDerWaalsContact O-CA 3.29Å; N93-C107 WeakPolarHBondContact O-CA 3.4Å; C105-C107 PolarHBondContact O-N 2.97Å; C107-F111 WeakPolarHBondContact CB-O 3.1Å; C107-C116 WeakPolarHBondContact CA-SG 2.89Å; C107-C116 HydrophobicContact CB-CB 3.74Å; C107-C116 WeakPolarHBondContact CB-SG 3.35Å; C107-C116 PolarHBondContact N-SG 3.19Å; C107-C116 VanDerWaalsContact N-SG 3.42Å; C107-C116 WeakPolarHBondContact SG-CA 3.23Å; C107-C116 WeakPolarHBondContact SG-CB 3.19Å; C107-C116 CovalentContact SG-SG 2.03Å; C107-C116 PolarHBondContact SG-SG 2.75Å
108T69.3Low66.1Low70 Ų7083.3 Ų83.343%0.42947%0.47SS..PPolyproline II helixtrans-68.9148.9168410000110.5N93 G110 F111N93-T108 WeakPolarHBondContact CB-OG1 3.16Å; N93-T108 PolarHBondContact O-N 3.06Å; N93-T108 PolarHBondContact O-OG1 2.8Å; T108-G110 PolarHBondContact O-N 2.79Å; T108-F111 PolarHBondContact O-N 2.7Å
109P54.7Low65.7Low134 Ų13480.1 Ų80.187%0.8747%0.468SS*.THydrogen-bonded Turntrans-52.5123.6-179-26.433.9000112.4
110G51.8Low65Low61 Ų6184.7 Ų84.763%0.62948%0.483SS*.THydrogen-bonded Turntrans104.11.4-179.100000115.7T108T108-G110 PolarHBondContact O-N 2.79Å
111F64.3Low64.5Low63 Ų6386.3 Ų86.328%0.27648%0.483SS..EExtended strand (participates in β ladder)trans-124.2145.2174.6-64.4-89000112.1N93 C107 T108 E118 G119N93-F111 HydrophobicContact CB-CB 3.77Å; N93-F111 HydrophobicContact CB-CD1 3.78Å; N93-F111 HydrophobicContact CB-CD2 3.41Å; N93-F111 VanDerWaalsContact CB-CD2 3.41Å; N93-F111 HydrophobicContact CB-CE1 4.22Å; N93-F111 HydrophobicContact CB-CE2 3.88Å; N93-F111 HydrophobicContact CB-CG 3.35Å; N93-F111 HydrophobicContact CB-CZ 4.25Å; N93-F111 VanDerWaalsContact CG-CD2 3.47Å; N93-F111 VanDerWaalsContact CG-CE1 3.49Å; N93-F111 WeakPolarHBondContact ND2-CD1 3.02Å; N93-F111 WeakPolarHBondContact ND2-CE1 3.21Å; N93-F111 VanDerWaalsContact ND2-CZ 3.27Å; N93-F111 WeakPolarHBondContact ND2-CZ 3.48Å; N93-F111 WeakPolarHBondContact OD1-CE2 3.03Å; N93-F111 WeakPolarHBondContact OD1-CZ 3.33Å; C107-F111 WeakPolarHBondContact CB-O 3.1Å; T108-F111 PolarHBondContact O-N 2.7Å; F111-E118 CarbonylContact C-O 3.59Å; F111-E118 WeakPolarHBondContact CA-O 3.49Å; F111-E118 WeakPolarHBondContact CD1-O 3.22Å; F111-G119 VanDerWaalsContact CD1-CA 3.5Å
112T64.9Low64Low74 Ų7490.2 Ų90.245%0.45449%0.485SS..EExtended strand (participates in β ladder)trans-131178.8-179.657.60000111.2C116 N117 E118T112-C116 CarbonylContact O-C 3.24Å; T112-C116 WeakPolarHBondContact O-CA 3.03Å; T112-N117 PolarHBondContact O-N 3.11Å; T112-E118 PolarHBondContact N-O 2.82Å; T112-E118 WeakPolarHBondContact O-CB 3.34Å; T112-E118 PolarHBondContact O-N 2.79Å; T112-E118 WeakPolarHBondContact OG1-CB 3.36Å; T112-E118 PolarHBondContact OG1-OE2 2.92Å
113G64.8Low62.9Low28 Ų2895.6 Ų95.629%0.28951%0.509SS..SBendtrans96.1156.7-178.500000113.8T115 C116G113-T115 PolarHBondContact O-N 3.32Å; G113-T115 VanDerWaalsContact O-N 3.08Å; G113-C116 PolarHBondContact O-N 2.03Å
114E70.2Confident61.2Low179 Ų17998.2 Ų98.284%0.83653%0.526SS*.THydrogen-bonded Turntrans-57.8-22180-73.1-173.8161.700113.5C105C105-E114 WeakPolarHBondContact CB-O 3.3Å; C105-E114 PolarHBondContact SG-O 2.73Å
115T77.6Confident59.5Low43 Ų43104.6 Ų104.626%0.26455%0.545SS..THydrogen-bonded Turntrans-119.313178.255.30000113.3T89 C90 G113 N117T89-T115 VanDerWaalsContact O-CB 3.27Å; T89-T115 WeakPolarHBondContact O-CB 3.39Å; T89-T115 VanDerWaalsContact O-CG2 3.3Å; T89-T115 WeakPolarHBondContact O-CG2 3.45Å; C90-T115 CarbonylContact C-O 3.45Å; G113-T115 PolarHBondContact O-N 3.32Å; G113-T115 VanDerWaalsContact O-N 3.08Å; T115-N117 PolarHBondContact O-N 3.29Å; T115-N117 PolarHBondContact OG1-ND2 3.11Å; T115-N117 VanDerWaalsContact OG1-ND2 3.17Å; T115-N117 PolarHBondContact OG1-OD1 3.01Å; T115-N117 VanDerWaalsContact OG1-OD1 3.07Å
116C74.3Confident58.1Low0 Ų0109.7 Ų109.70%058%0.576CS.*SBendtrans57.434.8-178.8-51.10000114.2N93 C107 T112 G113N93-C116 HydrophobicContact CB-CB 4.41Å; N93-C116 WeakPolarHBondContact O-CB 3.28Å; C107-C116 WeakPolarHBondContact CA-SG 2.89Å; C107-C116 HydrophobicContact CB-CB 3.74Å; C107-C116 WeakPolarHBondContact CB-SG 3.35Å; C107-C116 PolarHBondContact N-SG 3.19Å; C107-C116 VanDerWaalsContact N-SG 3.42Å; C107-C116 WeakPolarHBondContact SG-CA 3.23Å; C107-C116 WeakPolarHBondContact SG-CB 3.19Å; C107-C116 CovalentContact SG-SG 2.03Å; C107-C116 PolarHBondContact SG-SG 2.75Å; T112-C116 CarbonylContact O-C 3.24Å; T112-C116 WeakPolarHBondContact O-CA 3.03Å; G113-C116 PolarHBondContact O-N 2.03Å
117N69.6Low56.9Low99 Ų99109.8 Ų109.853%0.52957%0.569SS.*  trans-98.7-6.9-174.456-22.8000113.6T112 T115T112-N117 PolarHBondContact O-N 3.11Å; T115-N117 PolarHBondContact O-N 3.29Å; T115-N117 PolarHBondContact OG1-ND2 3.11Å; T115-N117 VanDerWaalsContact OG1-ND2 3.17Å; T115-N117 PolarHBondContact OG1-OD1 3.01Å; T115-N117 VanDerWaalsContact OG1-OD1 3.07Å
118E63.1Low55.8Low112 Ų112119.2 Ų119.252%0.52360%0.599SS.*EExtended strand (participates in β ladder)trans-96.3120.5177.2-59.6174.3168.400110.2F111 T112F111-E118 CarbonylContact C-O 3.59Å; F111-E118 WeakPolarHBondContact CA-O 3.49Å; F111-E118 WeakPolarHBondContact CD1-O 3.22Å; T112-E118 PolarHBondContact N-O 2.82Å; T112-E118 WeakPolarHBondContact O-CB 3.34Å; T112-E118 PolarHBondContact O-N 2.79Å; T112-E118 WeakPolarHBondContact OG1-CB 3.36Å; T112-E118 PolarHBondContact OG1-OE2 2.92Å
119G55.8Low55.3Low48 Ų48124.9 Ų124.950%0.49561%0.612SS.*EExtended strand (participates in β ladder)trans-141.6136.3-174.900000115.9F111F111-G119 VanDerWaalsContact CD1-CA 3.5Å
120K43.3Very low55.4Low194 Ų194119.6 Ų119.684%0.84358%0.58SS**  trans72.985.3153.9-131.7175.9-167.4173.70119.5
121F40.5Very low55.9Low205 Ų205122.9 Ų122.990%0.89958%0.579SS**  trans-73.7130.1156.7-101.4-94.8000111.5L123F121-L123 PolarHBondContact O-N 2.96Å
122R38Very low55.7Low250 Ų250122.2 Ų122.294%0.94358%0.582SS**  trans-66.4103.7171.5-90.6179.8168.1173.9-2110
123L40.5Very low55.2Low131 Ų131123.5 Ų123.569%0.68658%0.581SS**  trans-80.6132.6166.8-79.7158000110.6F121 F127F121-L123 PolarHBondContact O-N 2.96Å; L123-F127 HydrophobicContact CB-CD2 4.1Å; L123-F127 HydrophobicContact CD2-CD2 4.09Å; L123-F127 HydrophobicContact CD2-CE2 4.21Å; L123-F127 HydrophobicContact CD2-CG 4.49Å
124L38.9Very low54.5Low139 Ų139127.4 Ų127.473%0.72860%0.601SS**  trans-59.5164.4-176.7-79.3145.8000113.6T126 F127L124-T126 PolarHBondContact O-N 2.72Å; L124-F127 HydrophobicContact CB-CD2 4.42Å; L124-F127 HydrophobicContact CB-CE2 4.21Å; L124-F127 VanDerWaalsContact O-CD2 3.23Å; L124-F127 WeakPolarHBondContact O-CD2 3.2Å; L124-F127 PolarHBondContact O-N 3.32Å
125R41.2Very low53.7Low247 Ų247121.9 Ų121.993%0.93258%0.583SS**THydrogen-bonded Turntrans-58.8-13.7-165.8-75.5-178.9175-175.5-1.4116.9
126T46.9Very low52Low127 Ų127129.5 Ų129.578%0.77961%0.612SS**THydrogen-bonded Turntrans-82.8-15.5-175.930.40000114.7L124 R128L124-T126 PolarHBondContact O-N 2.72Å; T126-R128 PolarHBondContact O-N 2.86Å
127F53.3Low50.5Low59 Ų59132.8 Ų132.826%0.25965%0.646SS.*  trans-90.25.3-168.2-63.7-74.1000116.3L123 L124 R129 A130 L152L123-F127 HydrophobicContact CB-CD2 4.1Å; L123-F127 HydrophobicContact CD2-CD2 4.09Å; L123-F127 HydrophobicContact CD2-CE2 4.21Å; L123-F127 HydrophobicContact CD2-CG 4.49Å; L124-F127 HydrophobicContact CB-CD2 4.42Å; L124-F127 HydrophobicContact CB-CE2 4.21Å; L124-F127 VanDerWaalsContact O-CD2 3.23Å; L124-F127 WeakPolarHBondContact O-CD2 3.2Å; L124-F127 PolarHBondContact O-N 3.32Å; F127-R129 PolarHBondContact O-N 2.9Å; F127-A130 PolarHBondContact O-N 2.74Å; F127-L152 HydrophobicContact CE1-CB 4.46Å
128R50Low49.6Very low240 Ų240135.6 Ų135.691%0.90666%0.661SS**THydrogen-bonded Turntrans-66.6-3.9-169.5-79.4-159.8-176.9-160.83116.2T126T126-R128 PolarHBondContact O-N 2.86Å
129R56.8Low48.7Very low189 Ų189133.5 Ų133.571%0.71366%0.656SS**THydrogen-bonded Turntrans-118.7-6.5-178-60.5-175.1178.5-177.7-1.1114.3F127 P145F127-R129 PolarHBondContact O-N 2.9Å; R129-P145 HydrophobicContact CB-CG 3.74Å; R129-P145 VanDerWaalsContact O-CD 3.31Å; R129-P145 WeakPolarHBondContact O-CD 3.28Å; R129-P145 WeakPolarHBondContact O-CG 3.39Å
130A58Low48.7Very low23 Ų23139 Ų13919%0.1966%0.663CS.*  trans-101143.6177.300000111.3F127 I143 C153F127-A130 PolarHBondContact O-N 2.74Å; A130-I143 WeakPolarHBondContact CA-O 3.12Å; A130-C153 HydrophobicContact CB-CB 3.86Å; A130-C153 VanDerWaalsContact CB-SG 3.56Å
131Q61.3Low49.6Very low130 Ų130133.7 Ų133.761%0.60765%0.647SS**EExtended strand (participates in β ladder)trans-101.2107.5169.8-70.8-178.9200109.2F133 C142 I143Q131-F133 HydrophobicContact CB-CE2 4.31Å; Q131-F133 HydrophobicContact CB-CZ 4.08Å; Q131-F133 VanDerWaalsContact O-CE2 3.31Å; Q131-F133 WeakPolarHBondContact O-CE2 3.48Å; Q131-C142 CarbonylContact O-C 3.26Å; Q131-C142 WeakPolarHBondContact O-CA 3.02Å; Q131-I143 HydrophobicContact CB-CB 4.33Å; Q131-I143 PolarHBondContact N-O 2.76Å; Q131-I143 PolarHBondContact O-N 2.03Å
132C60.8Low50.7Low50 Ų50125.1 Ų125.134%0.33861%0.612SS.*EExtended strand (participates in β ladder)trans-109.6142.6-176.9-550000112.6T141 C142C132-T141 CarbonylContact C-O 3.52Å; C132-T141 VanDerWaalsContact CA-O 3.27Å; C132-T141 WeakPolarHBondContact CA-O 2.99Å; C132-C142 HydrophobicContact CB-CB 4.12Å; C132-C142 WeakPolarHBondContact CB-SG 3.25Å; C132-C142 WeakPolarHBondContact SG-CB 3.48Å; C132-C142 CovalentContact SG-SG 2.04Å; C132-C142 PolarHBondContact SG-SG 3.45Å
133F54.3Low52.1Low100 Ų100117.7 Ų117.744%0.43959%0.59SS.*EExtended strand (participates in β ladder)trans-126.2138.7-177.2-45.7-87.2000110.4Q131 Y140 T141 I143Q131-F133 HydrophobicContact CB-CE2 4.31Å; Q131-F133 HydrophobicContact CB-CZ 4.08Å; Q131-F133 VanDerWaalsContact O-CE2 3.31Å; Q131-F133 WeakPolarHBondContact O-CE2 3.48Å; F133-Y140 CarbonylContact O-C 3.5Å; F133-Y140 WeakPolarHBondContact O-CA 3.27Å; F133-T141 WeakPolarHBondContact CD2-O 3.33Å; F133-T141 PolarHBondContact N-O 2.02Å; F133-T141 PolarHBondContact O-N 3.17Å; F133-I143 HydrophobicContact CE2-CD1 3.47Å; F133-I143 VanDerWaalsContact CE2-CD1 3.47Å; F133-I143 HydrophobicContact CE2-CG1 3.81Å; F133-I143 HydrophobicContact CZ-CD1 3.89Å
134P49.6Very low53.3Low110 Ų110113.4 Ų113.471%0.71457%0.57SS**EExtended strand (participates in β ladder)trans-70.2140.7174.126.4-30.2000111.8
135S54.2Low54.6Low64 Ų64108.3 Ų108.345%0.44855%0.546SS..EExtended strand (participates in β ladder)trans-122.5163177.6-174.30000110G137 T139S135-G137 PolarHBondContact O-N 3.44Å; S135-T139 WeakPolarHBondContact CB-OG1 3.43Å; S135-T139 PolarHBondContact N-O 3.04Å
136K42.1Very low55.5Low202 Ų202101.5 Ų101.588%0.87853%0.534SS*.THydrogen-bonded Turntrans-57.3133.5-177.4-88.7-171.6174.9-1770111T139K136-T139 PolarHBondContact O-OG1 3.5Å; K136-T139 VanDerWaalsContact O-OG1 3.1Å
137G43.3Very low56.2Low69 Ų69101.1 Ų101.171%0.71152%0.523SS*.THydrogen-bonded Turntrans84.54617300000116.1S135 T139S135-G137 PolarHBondContact O-N 3.44Å; G137-T139 VanDerWaalsContact C-N 3.26Å; G137-T139 PolarHBondContact O-N 3.35Å
138N49.8Very low56.7Low158 Ų158101 Ų10185%0.84552%0.523SS*.THydrogen-bonded Turntrans58.828.2-179.5-70.1-13.1000114.9
139T43.9Very low57.3Low69 Ų6990.3 Ų90.342%0.42349%0.486SS..EExtended strand (participates in β ladder)trans-109157178.357.40000112S135 K136 G137S135-T139 WeakPolarHBondContact CB-OG1 3.43Å; S135-T139 PolarHBondContact N-O 3.04Å; K136-T139 PolarHBondContact O-OG1 3.5Å; K136-T139 VanDerWaalsContact O-OG1 3.1Å; G137-T139 VanDerWaalsContact C-N 3.26Å; G137-T139 PolarHBondContact O-N 3.35Å
140Y55.6Low57.4Low163 Ų16383 Ų8364%0.63947%0.47SS*.EExtended strand (participates in β ladder)trans-125.2148.9-179.8-38.5-82.1000110.9F133F133-Y140 CarbonylContact O-C 3.5Å; F133-Y140 WeakPolarHBondContact O-CA 3.27Å
141T62.2Low57.6Low83 Ų8387.6 Ų87.651%0.50950%0.496SS..EExtended strand (participates in β ladder)trans-119.2121.7170.5-56.80000109C132 F133C132-T141 CarbonylContact C-O 3.52Å; C132-T141 VanDerWaalsContact CA-O 3.27Å; C132-T141 WeakPolarHBondContact CA-O 2.99Å; F133-T141 WeakPolarHBondContact CD2-O 3.33Å; F133-T141 PolarHBondContact N-O 2.02Å; F133-T141 PolarHBondContact O-N 3.17Å
142C63.2Low57.8Low24 Ų2485 Ų8516%0.16249%0.486CS..EExtended strand (participates in β ladder)trans-109.9135.7-178.8-64.60000112.2Q131 C132Q131-C142 CarbonylContact O-C 3.26Å; Q131-C142 WeakPolarHBondContact O-CA 3.02Å; C132-C142 HydrophobicContact CB-CB 4.12Å; C132-C142 WeakPolarHBondContact CB-SG 3.25Å; C132-C142 WeakPolarHBondContact SG-CB 3.48Å; C132-C142 CovalentContact SG-SG 2.04Å; C132-C142 PolarHBondContact SG-SG 3.45Å
143I68.4Low58.1Low95 Ų9583.4 Ų83.449%0.48748%0.475SS..EExtended strand (participates in β ladder)trans-95.8118.1169.2-62172.1000108A130 Q131 F133A130-I143 WeakPolarHBondContact CA-O 3.12Å; Q131-I143 HydrophobicContact CB-CB 4.33Å; Q131-I143 PolarHBondContact N-O 2.76Å; Q131-I143 PolarHBondContact O-N 2.03Å; F133-I143 HydrophobicContact CE2-CD1 3.47Å; F133-I143 VanDerWaalsContact CE2-CD1 3.47Å; F133-I143 HydrophobicContact CE2-CG1 3.81Å; F133-I143 HydrophobicContact CZ-CD1 3.89Å
144C66Low58.7Low40 Ų4084.1 Ų84.127%0.2748%0.483SS..PPolyproline II helixtrans-91146.2-177-51.80000112.8F148 C153C144-F148 HydrophobicContact CB-CB 4.33Å; C144-F148 VanDerWaalsContact CB-O 3.25Å; C144-F148 WeakPolarHBondContact CB-O 3.47Å; C144-C153 WeakPolarHBondContact CA-SG 3.29Å; C144-C153 HydrophobicContact CB-CB 3.66Å; C144-C153 WeakPolarHBondContact CB-SG 3.49Å; C144-C153 PolarHBondContact N-SG 3.01Å; C144-C153 WeakPolarHBondContact SG-CA 3.11Å; C144-C153 WeakPolarHBondContact SG-CB 3.26Å; C144-C153 CovalentContact SG-SG 2.03Å; C144-C153 PolarHBondContact SG-SG 2.03Å
145P66.5Low59.3Low32 Ų3284.6 Ų84.621%0.20848%0.476CS..PPolyproline II helixtrans-58.1156.8166-18.528.2000111.8R129 E147 F148R129-P145 HydrophobicContact CB-CG 3.74Å; R129-P145 VanDerWaalsContact O-CD 3.31Å; R129-P145 WeakPolarHBondContact O-CD 3.28Å; R129-P145 WeakPolarHBondContact O-CG 3.39Å; P145-E147 PolarHBondContact O-N 2.98Å; P145-F148 HydrophobicContact CB-CD2 4.18Å; P145-F148 HydrophobicContact CG-CD2 4.26Å; P145-F148 PolarHBondContact O-N 3.5Å
146P59.4Low59.5Low105 Ų10589.5 Ų89.568%0.68249%0.489SS*.THydrogen-bonded Turntrans-59.4-11-17520.7-32000116.2L175P146-L175 HydrophobicContact CB-CD2 3.91Å
147E61.4Low60.1Low119 Ų11983.6 Ų83.656%0.55647%0.467SS*.THydrogen-bonded Turntrans-101.2-2.1178-60.6-179.9-159.800113.5P145 L157P145-E147 PolarHBondContact O-N 2.98Å; E147-L157 PolarHBondContact O-N 2.7Å
148F64.2Low60.7Low57 Ų5783.2 Ų83.225%0.2546%0.463CS..EExtended strand (participates in β ladder)trans-128146.2-171.6-67.1-95.8000113.2C144 P145 C153 E155C144-F148 HydrophobicContact CB-CB 4.33Å; C144-F148 VanDerWaalsContact CB-O 3.25Å; C144-F148 WeakPolarHBondContact CB-O 3.47Å; P145-F148 HydrophobicContact CB-CD2 4.18Å; P145-F148 HydrophobicContact CG-CD2 4.26Å; P145-F148 PolarHBondContact O-N 3.5Å; F148-C153 HydrophobicContact CB-CB 4.42Å; F148-E155 CarbonylContact C-O 3.47Å; F148-E155 WeakPolarHBondContact CA-O 2.99Å
149G62.1Low60.9Low14 Ų1482.9 Ų82.914%0.14446%0.461CS..EExtended strand (participates in β ladder)trans-133.3-177.5177.700000112.4C153 D154 E155G149-C153 CarbonylContact O-C 3.45Å; G149-C153 VanDerWaalsContact O-C 3.26Å; G149-C153 WeakPolarHBondContact O-CA 3.49Å; G149-D154 PolarHBondContact O-N 3.41Å; G149-D154 VanDerWaalsContact O-N 3.08Å; G149-E155 PolarHBondContact N-O 3.45Å; G149-E155 WeakPolarHBondContact O-CB 3.28Å; G149-E155 PolarHBondContact O-N 3.17Å
150G60.1Low61.8Low35 Ų3581.7 Ų81.736%0.36146%0.455SS..SBendtrans92.7160.1-174.700000113.9L152 C153G150-L152 PolarHBondContact O-N 3.35Å; G150-C153 PolarHBondContact O-N 3.16Å; G150-C153 VanDerWaalsContact O-N 3.17Å
151T60.9Low61.9Low121 Ų12177.3 Ų77.374%0.74246%0.46SS*.THydrogen-bonded Turntrans-63.1-20.6-179.747.60000113.3
152L65Low61.7Low76 Ų7684.9 Ų84.940%0.39848%0.479SS..THydrogen-bonded Turntrans-118.711.3178.6-64174.3000112.8F127 G150 D154F127-L152 HydrophobicContact CE1-CB 4.46Å; G150-L152 PolarHBondContact O-N 3.35Å; L152-D154 VanDerWaalsContact C-N 3.29Å; L152-D154 PolarHBondContact O-N 3.34Å
153C67.7Low61.5Low15 Ų1586.4 Ų86.410%0.10149%0.485CS..SBendtrans59.835.9-177.8-490000114.3A130 C144 F148 G149 G150A130-C153 HydrophobicContact CB-CB 3.86Å; A130-C153 VanDerWaalsContact CB-SG 3.56Å; C144-C153 WeakPolarHBondContact CA-SG 3.29Å; C144-C153 HydrophobicContact CB-CB 3.66Å; C144-C153 WeakPolarHBondContact CB-SG 3.49Å; C144-C153 PolarHBondContact N-SG 3.01Å; C144-C153 WeakPolarHBondContact SG-CA 3.11Å; C144-C153 WeakPolarHBondContact SG-CB 3.26Å; C144-C153 CovalentContact SG-SG 2.03Å; C144-C153 PolarHBondContact SG-SG 2.03Å; F148-C153 HydrophobicContact CB-CB 4.42Å; G149-C153 CarbonylContact O-C 3.45Å; G149-C153 VanDerWaalsContact O-C 3.26Å; G149-C153 WeakPolarHBondContact O-CA 3.49Å; G150-C153 PolarHBondContact O-N 3.16Å; G150-C153 VanDerWaalsContact O-N 3.17Å
154D67.8Low61.3Low116 Ų11690.6 Ų90.662%0.6250%0.5SS*.  trans-97.9-10.7-174.853.8-38.5000114G149 L152G149-D154 PolarHBondContact O-N 3.41Å; G149-D154 VanDerWaalsContact O-N 3.08Å; L152-D154 VanDerWaalsContact C-N 3.29Å; L152-D154 PolarHBondContact O-N 3.34Å
155E60.8Low61.8Low120 Ų12090 Ų9056%0.56150%0.495SS*.EExtended strand (participates in β ladder)trans-94.8145.2175.1-60.6-173.815000111.8F148 G149F148-E155 CarbonylContact C-O 3.47Å; F148-E155 WeakPolarHBondContact CA-O 2.99Å; G149-E155 PolarHBondContact N-O 3.45Å; G149-E155 WeakPolarHBondContact O-CB 3.28Å; G149-E155 PolarHBondContact O-N 3.17Å
156K60.1Low62.2Low166 Ų16694 Ų9472%0.72251%0.51SS*.EExtended strand (participates in β ladder)trans-106.7120.4178-165.7-179.7-177.9-173.60110
157L54.7Low62.5Low78 Ų7890.8 Ų90.841%0.40850%0.496SS..PPolyproline II helixtrans-85.7134.6-177.1-69.6160.2000111E147 Y178E147-L157 PolarHBondContact O-N 2.7Å; L157-Y178 HydrophobicContact CD1-CD1 4.15Å; L157-Y178 HydrophobicContact CD1-CE1 3.96Å
158G54.2Low63Low61 Ų6192.9 Ų92.963%0.62951%0.511SS*.PPolyproline II helixtrans-77.4167.6-158.600000120
159D55.2Low63.4Low151 Ų15191 Ų9181%0.80750%0.504SS*.PPolyproline II helixtrans-91.6161-160.3-150.6-15000115.5G161D159-G161 PolarHBondContact O-N 3.16Å
160C62.6Low64.2Low44 Ų4494.2 Ų94.230%0.29752%0.522SS..SBendtrans-68.129.6178.3-104.60000114.2C171C160-C171 HydrophobicContact CB-CB 3.93Å; C160-C171 WeakPolarHBondContact CB-SG 3.49Å; C160-C171 VanDerWaalsContact SG-C 3.59Å; C160-C171 WeakPolarHBondContact SG-CB 3.49Å; C160-C171 CovalentContact SG-SG 2.06Å; C160-C171 PolarHBondContact SG-SG 3.44Å
161G56.9Low65Low72 Ų7294.2 Ų94.274%0.74252%0.516SS*.  trans-89.5-7.3-168.200000116.6D159D159-G161 PolarHBondContact O-N 3.16Å
162R58.3Low65.7Low242 Ų24294.7 Ų94.791%0.91350%0.504SS*.SBendtrans-101.6-17.5-172.2-75.6-168.5-175.4-168.43.2116.5
163I58.4Low65.8Low56 Ų5695.8 Ų95.829%0.28751%0.51SS..  trans-120.3133.6-178.5-73.1-131000112.3Y180I163-Y180 HydrophobicContact CB-CD2 4.26Å; I163-Y180 HydrophobicContact CB-CE2 3.79Å; I163-Y180 HydrophobicContact CD1-CD2 4.48Å; I163-Y180 HydrophobicContact CD1-CE2 3.32Å; I163-Y180 WeakPolarHBondContact CD1-OH 3.39Å; I163-Y180 HydrophobicContact CG1-CD2 4.22Å; I163-Y180 HydrophobicContact CG1-CE1 4.42Å; I163-Y180 HydrophobicContact CG1-CE2 3.3Å; I163-Y180 VanDerWaalsContact CG1-CZ 3.41Å; I163-Y180 VanDerWaalsContact CG1-OH 3.27Å; I163-Y180 WeakPolarHBondContact CG1-OH 2.87Å; I163-Y180 HydrophobicContact CG2-CE2 4.26Å
164K65.5Low65.4Low182 Ų18296.4 Ų96.479%0.79151%0.512SS*.  trans-91.999.7169.9-78.4-175.7177.2179.40109.5F166K164-F166 WeakPolarHBondContact O-CD2 3.23Å
165C75.1Confident64.7Low27 Ų2797 Ų9718%0.18252%0.515CS..  trans-70.4132.9167.4-52.50000109.8S169 C182C165-S169 WeakPolarHBondContact CA-OG 3.12Å; C165-S169 WeakPolarHBondContact CB-OG 3.19Å; C165-S169 PolarHBondContact O-OG 2.95Å; C165-C182 VanDerWaalsContact CA-SG 3.56Å; C165-C182 HydrophobicContact CB-CB 3.57Å; C165-C182 WeakPolarHBondContact CB-SG 3.14Å; C165-C182 WeakPolarHBondContact SG-CB 3.15Å; C165-C182 CovalentContact SG-SG 2.03Å; C165-C182 PolarHBondContact SG-SG 3.29Å
166F75.8Confident64.1Low118 Ų11893.4 Ų93.452%0.51851%0.505SS..SBendtrans-91151.7-174.6-71.7-91.9000113.7K164 S169 S192 C193K164-F166 WeakPolarHBondContact O-CD2 3.23Å; F166-S169 PolarHBondContact N-OG 3.03Å; F166-S169 WeakPolarHBondContact O-CB 2.98Å; F166-S169 PolarHBondContact O-OG 2.92Å; F166-S192 WeakPolarHBondContact CB-O 3.13Å; F166-S192 WeakPolarHBondContact CD2-O 3.31Å; F166-S192 PolarHBondContact N-O 3.48Å; F166-C193 WeakPolarHBondContact O-CB 3Å
167G65.5Low63.9Low37 Ų3789.3 Ų89.338%0.38149%0.491SS..THydrogen-bonded Turntrans7829.9168.700000116.2S169 P185G167-S169 VanDerWaalsContact C-N 3.31Å; G167-P185 WeakPolarHBondContact O-CG 3.24Å
168N72.5Confident63.9Low162 Ų16294.1 Ų94.187%0.86651%0.505SS*.THydrogen-bonded Turntrans68.521.5-172.6-67-8.7000114.9
169S72.2Confident64.1Low17 Ų1794.2 Ų94.212%0.11949%0.493CS..PPolyproline II helixtrans-67.7151.6170.750.20000113.6C165 F166 G167 D183 C193C165-S169 WeakPolarHBondContact CA-OG 3.12Å; C165-S169 WeakPolarHBondContact CB-OG 3.19Å; C165-S169 PolarHBondContact O-OG 2.95Å; F166-S169 PolarHBondContact N-OG 3.03Å; F166-S169 WeakPolarHBondContact O-CB 2.98Å; F166-S169 PolarHBondContact O-OG 2.92Å; G167-S169 VanDerWaalsContact C-N 3.31Å; S169-D183 WeakPolarHBondContact CA-O 3.2Å; S169-D183 WeakPolarHBondContact CB-O 3.2Å; S169-C193 WeakPolarHBondContact CB-SG 3.39Å
170T79.7Confident64.8Low83 Ų8392.5 Ų92.551%0.50948%0.477SS..EExtended strand (participates in β ladder)trans-102.9129.5-177.5-47.80000111.5D183T170-D183 PolarHBondContact N-O 3.39Å; T170-D183 PolarHBondContact O-N 3.43Å
171C76.7Confident65.4Low35 Ų3594.7 Ų94.724%0.23648%0.479CS..EExtended strand (participates in β ladder)trans-75.5133.2173178.20000110.7C160C160-C171 HydrophobicContact CB-CB 3.93Å; C160-C171 WeakPolarHBondContact CB-SG 3.49Å; C160-C171 VanDerWaalsContact SG-C 3.59Å; C160-C171 WeakPolarHBondContact SG-CB 3.49Å; C160-C171 CovalentContact SG-SG 2.06Å; C160-C171 PolarHBondContact SG-SG 3.44Å
172R75.4Confident66.4Low130 Ų13092 Ų9249%0.49145%0.449SS..EExtended strand (participates in β ladder)trans-130.6144.7175-67.9-165.6-173.5-134.411.2112Y180 Y181 D183R172-Y180 CarbonylContact O-C 3.54Å; R172-Y180 VanDerWaalsContact O-CA 3.22Å; R172-Y180 WeakPolarHBondContact O-CA 3.03Å; R172-Y181 HydrophobicContact CB-CD1 4.15Å; R172-Y181 HydrophobicContact CB-CD2 4.49Å; R172-Y181 HydrophobicContact CB-CE1 3.62Å; R172-Y181 HydrophobicContact CB-CE2 4Å; R172-Y181 VanDerWaalsContact CD-OH 3.28Å; R172-Y181 WeakPolarHBondContact CD-OH 2.94Å; R172-Y181 HydrophobicContact CG-CE2 4.46Å; R172-Y181 PolarHBondContact N-O 2.8Å; R172-Y181 PolarHBondContact O-N 2.8Å; R172-D183 IonicContact CZ-OD2 3.26Å; R172-D183 VanDerWaalsContact CZ-OD2 3.26Å; R172-D183 IonicContact NE-OD2 2.66Å; R172-D183 PolarHBondContact NE-OD2 2.98Å; R172-D183 IonicContact NH2-OD2 3.06Å; R172-D183 PolarHBondContact NH2-OD2 3.24Å
173L66.5Low67.3Low99 Ų9983.3 Ų83.352%0.51842%0.42SS..EExtended strand (participates in β ladder)trans-79.7133.5171.6-88140.6000111
174N59.3Low68Low29 Ų2983 Ų8316%0.15542%0.423CS..EExtended strand (participates in β ladder)trans-91.7100.9170.8-168.7-14.6000110A176 N177 Y178 T179 Y181N174-A176 PolarHBondContact O-N 3.45Å; N174-A176 VanDerWaalsContact O-N 3.09Å; N174-A176 WeakPolarHBondContact OD1-CB 3.35Å; N174-A176 PolarHBondContact OD1-N 2.03Å; N174-N177 VanDerWaalsContact CB-OD1 3.3Å; N174-N177 WeakPolarHBondContact CB-OD1 3.33Å; N174-N177 PolarHBondContact ND2-OD1 2.83Å; N174-N177 VanDerWaalsContact ND2-OD1 3.09Å; N174-N177 PolarHBondContact O-OD1 3.38Å; N174-N177 PolarHBondContact OD1-OD1 3.22Å; N174-Y178 WeakPolarHBondContact O-CA 2.99Å; N174-Y178 PolarHBondContact O-N 3.29Å; N174-T179 WeakPolarHBondContact CA-O 3.06Å; N174-T179 WeakPolarHBondContact CB-O 3.4Å; N174-T179 PolarHBondContact N-O 2.84Å; N174-T179 PolarHBondContact O-N 3.41Å; N174-Y181 HydrophobicContact CB-CD1 4.3Å
175L54.2Low68.3Low129 Ų12976.5 Ų76.568%0.67540%0.399SS*.THydrogen-bonded Turntrans-66.5-5.2178.6-69.9144.3000113.8P146P146-L175 HydrophobicContact CB-CD2 3.91Å
176A46.6Very low67.7Low43 Ų4377.3 Ų77.336%0.35541%0.408SS..THydrogen-bonded Turntrans-81.8-36.5-17800000114.6N174 K242N174-A176 PolarHBondContact O-N 3.45Å; N174-A176 VanDerWaalsContact O-N 3.09Å; N174-A176 WeakPolarHBondContact OD1-CB 3.35Å; N174-A176 PolarHBondContact OD1-N 2.03Å; A176-K242 VanDerWaalsContact CA-NZ 3.31Å
177N57.6Low67.3Low81 Ų8173.2 Ų73.243%0.43339%0.392SS..THydrogen-bonded Turntrans-144.710.3-165.259.2-11000110.9N174 T179N174-N177 VanDerWaalsContact CB-OD1 3.3Å; N174-N177 WeakPolarHBondContact CB-OD1 3.33Å; N174-N177 PolarHBondContact ND2-OD1 2.83Å; N174-N177 VanDerWaalsContact ND2-OD1 3.09Å; N174-N177 PolarHBondContact O-OD1 3.38Å; N174-N177 PolarHBondContact OD1-OD1 3.22Å; N177-T179 PolarHBondContact ND2-OG1 2.73Å; N177-T179 PolarHBondContact O-N 3.43Å; N177-T179 PolarHBondContact OD1-N 2.77Å; N177-T179 PolarHBondContact OD1-OG1 3.28Å
178Y54.4Low67.6Low178 Ų17875.7 Ų75.770%0.69839%0.39SS*.THydrogen-bonded Turntrans60.229.6177.6-50-85.5000113.7L157 N174L157-Y178 HydrophobicContact CD1-CD1 4.15Å; L157-Y178 HydrophobicContact CD1-CE1 3.96Å; N174-Y178 WeakPolarHBondContact O-CA 2.99Å; N174-Y178 PolarHBondContact O-N 3.29Å
179T57.6Low67.6Low63 Ų6372 Ų7239%0.38736%0.364SS..EExtended strand (participates in β ladder)trans-102.6-179174.369.80000111.6N174 N177N174-T179 WeakPolarHBondContact CA-O 3.06Å; N174-T179 WeakPolarHBondContact CB-O 3.4Å; N174-T179 PolarHBondContact N-O 2.84Å; N174-T179 PolarHBondContact O-N 3.41Å; N177-T179 PolarHBondContact ND2-OG1 2.73Å; N177-T179 PolarHBondContact O-N 3.43Å; N177-T179 PolarHBondContact OD1-N 2.77Å; N177-T179 PolarHBondContact OD1-OG1 3.28Å
180Y70Confident67.4Low115 Ų11572.7 Ų72.745%0.45138%0.375SS..EExtended strand (participates in β ladder)trans-123.9162.2173.357.4-96000111I163 R172I163-Y180 HydrophobicContact CB-CD2 4.26Å; I163-Y180 HydrophobicContact CB-CE2 3.79Å; I163-Y180 HydrophobicContact CD1-CD2 4.48Å; I163-Y180 HydrophobicContact CD1-CE2 3.32Å; I163-Y180 WeakPolarHBondContact CD1-OH 3.39Å; I163-Y180 HydrophobicContact CG1-CD2 4.22Å; I163-Y180 HydrophobicContact CG1-CE1 4.42Å; I163-Y180 HydrophobicContact CG1-CE2 3.3Å; I163-Y180 VanDerWaalsContact CG1-CZ 3.41Å; I163-Y180 VanDerWaalsContact CG1-OH 3.27Å; I163-Y180 WeakPolarHBondContact CG1-OH 2.87Å; I163-Y180 HydrophobicContact CG2-CE2 4.26Å; R172-Y180 CarbonylContact O-C 3.54Å; R172-Y180 VanDerWaalsContact O-CA 3.22Å; R172-Y180 WeakPolarHBondContact O-CA 3.03Å
181Y75Confident67Low91 Ų9177.3 Ų77.336%0.35739%0.391SS..EExtended strand (participates in β ladder)trans-148.4161.3174.368.5-84.4000112.3R172 N174 D183R172-Y181 HydrophobicContact CB-CD1 4.15Å; R172-Y181 HydrophobicContact CB-CD2 4.49Å; R172-Y181 HydrophobicContact CB-CE1 3.62Å; R172-Y181 HydrophobicContact CB-CE2 4Å; R172-Y181 VanDerWaalsContact CD-OH 3.28Å; R172-Y181 WeakPolarHBondContact CD-OH 2.94Å; R172-Y181 HydrophobicContact CG-CE2 4.46Å; R172-Y181 PolarHBondContact N-O 2.8Å; R172-Y181 PolarHBondContact O-N 2.8Å; N174-Y181 HydrophobicContact CB-CD1 4.3Å; Y181-D183 WeakPolarHBondContact CE2-OD1 3.24Å
182C79.2Confident67Low16 Ų1677 Ų7711%0.10839%0.389CS..EExtended strand (participates in β ladder)trans-103.6123.9179.4-61.90000111.7C165 C184 C193C165-C182 VanDerWaalsContact CA-SG 3.56Å; C165-C182 HydrophobicContact CB-CB 3.57Å; C165-C182 WeakPolarHBondContact CB-SG 3.14Å; C165-C182 WeakPolarHBondContact SG-CB 3.15Å; C165-C182 CovalentContact SG-SG 2.03Å; C165-C182 PolarHBondContact SG-SG 3.29Å; C182-C184 PolarHBondContact O-N 2.9Å; C182-C193 VanDerWaalsContact CB-SG 3.59Å
183D75.3Confident67.2Low58 Ų5870.9 Ų70.931%0.3137%0.366SS..EExtended strand (participates in β ladder)trans-76.4101.8169.3-92.2-12.9000109.7S169 T170 R172 Y181S169-D183 WeakPolarHBondContact CA-O 3.2Å; S169-D183 WeakPolarHBondContact CB-O 3.2Å; T170-D183 PolarHBondContact N-O 3.39Å; T170-D183 PolarHBondContact O-N 3.43Å; R172-D183 IonicContact CZ-OD2 3.26Å; R172-D183 VanDerWaalsContact CZ-OD2 3.26Å; R172-D183 IonicContact NE-OD2 2.66Å; R172-D183 PolarHBondContact NE-OD2 2.98Å; R172-D183 IonicContact NH2-OD2 3.06Å; R172-D183 PolarHBondContact NH2-OD2 3.24Å; Y181-D183 WeakPolarHBondContact CE2-OD1 3.24Å
184C73.6Confident67.8Low49 Ų4970.4 Ų70.433%0.33136%0.361SS..PPolyproline II helixtrans-76.4134.2-178.7-53.30000112.8C182 Y188 C193C182-C184 PolarHBondContact O-N 2.9Å; C184-Y188 VanDerWaalsContact CB-O 3.27Å; C184-Y188 WeakPolarHBondContact CB-O 3.16Å; C184-C193 WeakPolarHBondContact CA-SG 3.38Å; C184-C193 HydrophobicContact CB-CB 3.67Å; C184-C193 WeakPolarHBondContact CB-SG 3.41Å; C184-C193 PolarHBondContact N-SG 2.78Å; C184-C193 WeakPolarHBondContact SG-CA 3.38Å; C184-C193 WeakPolarHBondContact SG-CB 3Å; C184-C193 CovalentContact SG-SG 2.03Å; C184-C193 PolarHBondContact SG-SG 2.83Å
185P71.5Confident68.5Low46 Ų4674.2 Ų74.230%0.29938%0.376SS..PPolyproline II helixtrans-73.3167.8173.918.4-16.9000112.6G167 N187 Y188G167-P185 WeakPolarHBondContact O-CG 3.24Å; P185-N187 PolarHBondContact O-N 3.38Å; P185-Y188 HydrophobicContact CG-CD2 4.27Å; P185-Y188 WeakPolarHBondContact O-CB 3.43Å; P185-Y188 PolarHBondContact O-N 3.4Å
186A62.3Low69.3Low45 Ų4576.3 Ų76.337%0.37238%0.375SS..THydrogen-bonded Turntrans-51.5132.9-174.200000113Y188 V217A186-Y188 VanDerWaalsContact C-N 3.34Å; A186-V217 HydrophobicContact CB-CG1 3.83Å
187N67.8Low70.1Confident32 Ų3275.3 Ų75.317%0.17137%0.366CS..THydrogen-bonded Turntrans75.9-8.6-170.8-45.2-72000116.6P185 R196 A197 M219P185-N187 PolarHBondContact O-N 3.38Å; N187-R196 HydrophobicContact CB-CG 3.73Å; N187-R196 CarbonylContact O-C 3.42Å; N187-R196 WeakPolarHBondContact O-CA 3.21Å; N187-R196 VanDerWaalsContact O-CG 3.31Å; N187-R196 WeakPolarHBondContact O-CG 3Å; N187-A197 PolarHBondContact O-N 2.92Å; N187-A197 PolarHBondContact OD1-O 3.37Å; N187-M219 WeakPolarHBondContact OD1-CB 3.42Å; N187-M219 PolarHBondContact OD1-O 2.9Å
188Y72.9Confident70.3Confident88 Ų8875.5 Ų75.535%0.34537%0.374SS..EExtended strand (participates in β ladder)trans-98142.8-179.7-69.9-95.5000113.2C184 P185 A186 C193 K195C184-Y188 VanDerWaalsContact CB-O 3.27Å; C184-Y188 WeakPolarHBondContact CB-O 3.16Å; P185-Y188 HydrophobicContact CG-CD2 4.27Å; P185-Y188 WeakPolarHBondContact O-CB 3.43Å; P185-Y188 PolarHBondContact O-N 3.4Å; A186-Y188 VanDerWaalsContact C-N 3.34Å; Y188-C193 WeakPolarHBondContact CD1-O 3.15Å; Y188-K195 CarbonylContact C-O 3.57Å; Y188-K195 WeakPolarHBondContact CA-O 3.18Å
189Y72Confident71.1Confident84 Ų8472 Ų7233%0.32937%0.372SS..EExtended strand (participates in β ladder)trans-148.7166.3178.470.2-81.4000111.5C193 E194 K195 A197Y189-C193 CarbonylContact O-C 3.4Å; Y189-E194 PolarHBondContact O-N 3.34Å; Y189-K195 HydrophobicContact CD1-CB 3.77Å; Y189-K195 WeakPolarHBondContact CD1-O 3.25Å; Y189-K195 HydrophobicContact CD2-CB 3.89Å; Y189-K195 HydrophobicContact CD2-CD 4.12Å; Y189-K195 HydrophobicContact CE1-CB 3.45Å; Y189-K195 VanDerWaalsContact CE1-CB 3.45Å; Y189-K195 HydrophobicContact CE2-CB 3.58Å; Y189-K195 HydrophobicContact CE2-CD 3.5Å; Y189-K195 VanDerWaalsContact CE2-CD 3.5Å; Y189-K195 HydrophobicContact CE2-CG 4.14Å; Y189-K195 HydrophobicContact CG-CB 3.97Å; Y189-K195 PolarHBondContact N-O 3.14Å; Y189-K195 WeakPolarHBondContact O-CA 3.16Å; Y189-K195 WeakPolarHBondContact O-CB 2.99Å; Y189-K195 PolarHBondContact O-N 2.97Å; Y189-A197 HydrophobicContact CD1-CB 4.22Å; Y189-A197 HydrophobicContact CE1-CB 3.73Å
190G68.6Low71.7Confident33 Ų3371.3 Ų71.334%0.3437%0.369SS..SBendtrans113.4164.2-173.100000112.8S192 C193 E194G190-S192 PolarHBondContact O-N 2.78Å; G190-C193 PolarHBondContact O-N 3.27Å; G190-C193 VanDerWaalsContact O-N 3.14Å; G190-E194 WeakPolarHBondContact CA-OE1 3.16Å
191E70.4Confident71.6Confident180 Ų18067.5 Ų67.584%0.84136%0.358SS*.THydrogen-bonded Turntrans-60.5-28.9-176.6-80.7-166.4153.800113E194E191-E194 PolarHBondContact N-OE2 2.93Å
192S77.1Confident71.3Confident29 Ų2971.9 Ų71.920%0.20338%0.382CS..THydrogen-bonded Turntrans-117.415.5177.7-53.40000112F166 G190 E194F166-S192 WeakPolarHBondContact CB-O 3.13Å; F166-S192 WeakPolarHBondContact CD2-O 3.31Å; F166-S192 PolarHBondContact N-O 3.48Å; G190-S192 PolarHBondContact O-N 2.78Å; S192-E194 WeakPolarHBondContact CA-OE2 3.19Å; S192-E194 PolarHBondContact N-OE2 2.04Å
193C79.1Confident70.9Confident0 Ų077.6 Ų77.60%041%0.411CS..SBendtrans63.136.1-175.3-49.20000114.6F166 S169 C182 C184 Y188 Y189 G190F166-C193 WeakPolarHBondContact O-CB 3Å; S169-C193 WeakPolarHBondContact CB-SG 3.39Å; C182-C193 VanDerWaalsContact CB-SG 3.59Å; C184-C193 WeakPolarHBondContact CA-SG 3.38Å; C184-C193 HydrophobicContact CB-CB 3.67Å; C184-C193 WeakPolarHBondContact CB-SG 3.41Å; C184-C193 PolarHBondContact N-SG 2.78Å; C184-C193 WeakPolarHBondContact SG-CA 3.38Å; C184-C193 WeakPolarHBondContact SG-CB 3Å; C184-C193 CovalentContact SG-SG 2.03Å; C184-C193 PolarHBondContact SG-SG 2.83Å; Y188-C193 WeakPolarHBondContact CD1-O 3.15Å; Y189-C193 CarbonylContact O-C 3.4Å; G190-C193 PolarHBondContact O-N 3.27Å; G190-C193 VanDerWaalsContact O-N 3.14Å
194E80.1Confident71.1Confident90 Ų9076.9 Ų76.942%0.42141%0.405SS..  trans-87.3-12.3-171.571.7-71.1166.500115.7Y189 G190 E191 S192Y189-E194 PolarHBondContact O-N 3.34Å; G190-E194 WeakPolarHBondContact CA-OE1 3.16Å; E191-E194 PolarHBondContact N-OE2 2.93Å; S192-E194 WeakPolarHBondContact CA-OE2 3.19Å; S192-E194 PolarHBondContact N-OE2 2.04Å
195K72.5Confident71.5Confident108 Ų10875.2 Ų75.247%0.4739%0.394SS..EExtended strand (participates in β ladder)trans-114.4154.1-174.6-53.7-177.8-178.7175.10112.4Y188 Y189Y188-K195 CarbonylContact C-O 3.57Å; Y188-K195 WeakPolarHBondContact CA-O 3.18Å; Y189-K195 HydrophobicContact CD1-CB 3.77Å; Y189-K195 WeakPolarHBondContact CD1-O 3.25Å; Y189-K195 HydrophobicContact CD2-CB 3.89Å; Y189-K195 HydrophobicContact CD2-CD 4.12Å; Y189-K195 HydrophobicContact CE1-CB 3.45Å; Y189-K195 VanDerWaalsContact CE1-CB 3.45Å; Y189-K195 HydrophobicContact CE2-CB 3.58Å; Y189-K195 HydrophobicContact CE2-CD 3.5Å; Y189-K195 VanDerWaalsContact CE2-CD 3.5Å; Y189-K195 HydrophobicContact CE2-CG 4.14Å; Y189-K195 HydrophobicContact CG-CB 3.97Å; Y189-K195 PolarHBondContact N-O 3.14Å; Y189-K195 WeakPolarHBondContact O-CA 3.16Å; Y189-K195 WeakPolarHBondContact O-CB 2.99Å; Y189-K195 PolarHBondContact O-N 2.97Å
196R71.6Confident71.9Confident174 Ų17476.6 Ų76.666%0.65740%0.398SS*.EExtended strand (participates in β ladder)trans-128.3136.4-176.5-161.2-179.5-178.9-167.9-0114.5N187N187-R196 HydrophobicContact CB-CG 3.73Å; N187-R196 CarbonylContact O-C 3.42Å; N187-R196 WeakPolarHBondContact O-CA 3.21Å; N187-R196 VanDerWaalsContact O-CG 3.31Å; N187-R196 WeakPolarHBondContact O-CG 3Å
197A63.9Low72.6Confident21 Ų2177.6 Ų77.617%0.17440%0.397CS..  trans-147.2147178.700000114.6N187 Y189 P201N187-A197 PolarHBondContact O-N 2.92Å; N187-A197 PolarHBondContact OD1-O 3.37Å; Y189-A197 HydrophobicContact CD1-CB 4.22Å; Y189-A197 HydrophobicContact CE1-CB 3.73Å; A197-P201 HydrophobicContact CB-CG 3.75Å
198S62.6Low73.1Confident86 Ų8682 Ų8260%0.60142%0.421SS*.SBendtrans-109.9-9.8-174540000115.8
199T70.6Confident73.4Confident104 Ų10478.5 Ų78.564%0.63841%0.41SS*.SBendtrans-132.9157.8172.947.90000108.3P201 F221T199-P201 WeakPolarHBondContact O-CD 3.15Å; T199-F221 WeakPolarHBondContact O-CZ 3.47Å
200C69.9Low74Confident48 Ų4881.5 Ų81.532%0.32442%0.424SS..  trans-54.3110.9179.3-89.70000108.4C211 F221C200-C211 HydrophobicContact CB-CB 3.9Å; C200-C211 WeakPolarHBondContact CB-SG 3.44Å; C200-C211 WeakPolarHBondContact SG-CB 3.5Å; C200-C211 CovalentContact SG-SG 2.05Å; C200-C211 PolarHBondContact SG-SG 3.17Å; C200-F221 HydrophobicContact CB-CD1 4.17Å; C200-F221 HydrophobicContact CB-CE1 4.35Å; C200-F221 WeakPolarHBondContact SG-CD1 3.46Å
201P67.4Low74.7Confident35 Ų3581.6 Ų81.623%0.22742%0.42CS..  trans-63.6146.6178.7-18.429.8000110.6A197 T199 N203 Y204A197-P201 HydrophobicContact CB-CG 3.75Å; T199-P201 WeakPolarHBondContact O-CD 3.15Å; P201-N203 PolarHBondContact O-N 3.1Å; P201-Y204 HydrophobicContact CG-CD2 4.25Å; P201-Y204 VanDerWaalsContact O-CB 3.26Å; P201-Y204 WeakPolarHBondContact O-CB 3.4Å; P201-Y204 PolarHBondContact O-N 2.03Å
202E70Confident75.2Confident184 Ų18474.5 Ų74.586%0.8639%0.389SS*.THydrogen-bonded Turntrans-54.3133.5166.3-81.3-174.6157.600109.4Y204E202-Y204 VanDerWaalsContact C-N 3.27Å; E202-Y204 PolarHBondContact O-N 2.75Å
203N70.3Confident75.1Confident136 Ų13678.1 Ų78.173%0.72741%0.412SS*.THydrogen-bonded Turntrans64.318.8-175.8-48.8-50.7000115.8P201 C205P201-N203 PolarHBondContact O-N 3.1Å; N203-C205 VanDerWaalsContact C-N 3.33Å; N203-C205 PolarHBondContact O-N 3.41Å
204Y79.4Confident74.5Confident42 Ų4279.4 Ų79.417%0.16542%0.42CS..SBendtrans-62.2-40.3172.7178-96.8000112.8P201 E202 C211 F221 Q233P201-Y204 HydrophobicContact CG-CD2 4.25Å; P201-Y204 VanDerWaalsContact O-CB 3.26Å; P201-Y204 WeakPolarHBondContact O-CB 3.4Å; P201-Y204 PolarHBondContact O-N 2.03Å; E202-Y204 VanDerWaalsContact C-N 3.27Å; E202-Y204 PolarHBondContact O-N 2.75Å; Y204-C211 VanDerWaalsContact CD1-SG 3.59Å; Y204-F221 HydrophobicContact CD1-CB 4.05Å; Y204-F221 HydrophobicContact CE1-CB 3.47Å; Y204-F221 VanDerWaalsContact CE1-CB 3.47Å; Y204-F221 HydrophobicContact CE1-CG 4.38Å; Y204-F221 HydrophobicContact CE2-CD2 4.29Å; Y204-Q233 WeakPolarHBondContact O-CB 3.46Å; Y204-Q233 WeakPolarHBondContact O-CG 3.22Å; Y204-Q233 PolarHBondContact O-NE2 3.35Å
205C81.9Confident73.9Confident15 Ų1580.2 Ų80.210%0.10143%0.433CS..SBendtrans-99.2129.8171.5-57.40000109.2N203 A209 C211 C223N203-C205 VanDerWaalsContact C-N 3.33Å; N203-C205 PolarHBondContact O-N 3.41Å; C205-A209 HydrophobicContact CB-CB 3.82Å; C205-A209 VanDerWaalsContact CB-O 3.27Å; C205-A209 WeakPolarHBondContact CB-O 3.46Å; C205-C211 WeakPolarHBondContact SG-CA 3.37Å; C205-C211 WeakPolarHBondContact SG-CB 3.09Å; C205-C223 WeakPolarHBondContact CA-SG 3.34Å; C205-C223 HydrophobicContact CB-CB 3.82Å; C205-C223 WeakPolarHBondContact CB-SG 3.42Å; C205-C223 WeakPolarHBondContact SG-CA 3.06Å; C205-C223 WeakPolarHBondContact SG-CB 3.45Å; C205-C223 CovalentContact SG-SG 2.02Å; C205-C223 PolarHBondContact SG-SG 2.73Å
206L79.1Confident73.4Confident74 Ų7481.1 Ų81.139%0.38745%0.448SS..  trans-89.5168.5178-56.7-178.1000110.9D208 A209 Q233L206-D208 PolarHBondContact O-N 3.47Å; L206-A209 WeakPolarHBondContact O-CB 3.39Å; L206-A209 PolarHBondContact O-N 2.97Å; L206-Q233 PolarHBondContact N-O 3.37Å
207N77.7Confident72.7Confident67 Ų6776.1 Ų76.136%0.35844%0.436SS..THydrogen-bonded Turntrans57.844173.1-56-53.6000114.4A209 F229 C234N207-A209 PolarHBondContact O-N 3.04Å; N207-A209 VanDerWaalsContact O-N 3.1Å; N207-F229 HydrophobicContact CB-CD1 3.88Å; N207-F229 HydrophobicContact CB-CD2 3.94Å; N207-F229 HydrophobicContact CB-CE1 3.83Å; N207-F229 HydrophobicContact CB-CE2 3.9Å; N207-F229 HydrophobicContact CB-CG 3.93Å; N207-F229 HydrophobicContact CB-CZ 3.84Å; N207-F229 WeakPolarHBondContact ND2-CD1 3.44Å; N207-F229 WeakPolarHBondContact ND2-CE1 3.3Å; N207-C234 PolarHBondContact ND2-O 2.8Å
208D77.6Confident72.1Confident124 Ų12479.6 Ų79.666%0.66347%0.465SS*.THydrogen-bonded Turntrans54.924.4-177.5-60.1-32.4000114.4L206 R226L206-D208 PolarHBondContact O-N 3.47Å; D208-R226 VanDerWaalsContact CB-CZ 3.48Å; D208-R226 IonicContact OD2-CZ 3.87Å; D208-R226 IonicContact OD2-NH1 2.65Å; D208-R226 PolarHBondContact OD2-NH1 2.04Å; D208-R226 IonicContact OD2-NH2 3.24Å; D208-R226 PolarHBondContact OD2-NH2 3.22Å
209A79.2Confident71.9Confident14 Ų1481.4 Ų81.412%0.11647%0.465CS..PPolyproline II helixtrans-73.2143.6177.900000111.7C205 L206 N207 H224 C234C205-A209 HydrophobicContact CB-CB 3.82Å; C205-A209 VanDerWaalsContact CB-O 3.27Å; C205-A209 WeakPolarHBondContact CB-O 3.46Å; L206-A209 WeakPolarHBondContact O-CB 3.39Å; L206-A209 PolarHBondContact O-N 2.97Å; N207-A209 PolarHBondContact O-N 3.04Å; N207-A209 VanDerWaalsContact O-N 3.1Å; A209-H224 WeakPolarHBondContact CA-O 3.35Å; A209-H224 WeakPolarHBondContact CB-O 3.47Å; A209-C234 HydrophobicContact CB-CB 3.71Å; A209-C234 WeakPolarHBondContact CB-SG 3.49Å
210K84.4Confident71.4Confident147 Ų14777 Ų7764%0.63944%0.441SS*.EExtended strand (participates in β ladder)trans-85.5117.8-175.8-173.2179.3-178.3179.50110.7H224K210-H224 HydrophobicContact CB-CB 4.31Å; K210-H224 PolarHBondContact N-O 2.77Å; K210-H224 PolarHBondContact O-N 2.8Å
211C83.5Confident71.6Confident36 Ų3676.5 Ų76.524%0.24343%0.433CS..EExtended strand (participates in β ladder)trans-79.1130174-165.90000111.1C200 Y204 C205 Q222C200-C211 HydrophobicContact CB-CB 3.9Å; C200-C211 WeakPolarHBondContact CB-SG 3.44Å; C200-C211 WeakPolarHBondContact SG-CB 3.5Å; C200-C211 CovalentContact SG-SG 2.05Å; C200-C211 PolarHBondContact SG-SG 3.17Å; Y204-C211 VanDerWaalsContact CD1-SG 3.59Å; C205-C211 WeakPolarHBondContact SG-CA 3.37Å; C205-C211 WeakPolarHBondContact SG-CB 3.09Å; C211-Q222 CarbonylContact C-O 3.41Å; C211-Q222 WeakPolarHBondContact CA-O 3.07Å
212T82.2Confident72.2Confident31 Ų3178.6 Ų78.619%0.1944%0.44CS..EExtended strand (participates in β ladder)trans-131.5151174.253.20000110.6S214 F221 Q222 H224T212-S214 PolarHBondContact O-N 3.47Å; T212-F221 CarbonylContact O-C 3.46Å; T212-F221 WeakPolarHBondContact O-CA 3.37Å; T212-Q222 PolarHBondContact N-O 2.75Å; T212-Q222 PolarHBondContact O-N 2.82Å; T212-Q222 PolarHBondContact OG1-O 3.11Å; T212-H224 PolarHBondContact OG1-NE2 2.92Å
213P73.9Confident72.9Confident105 Ų10570.6 Ų70.668%0.68240%0.404SS*.EExtended strand (participates in β ladder)trans-58.2132.4169-22.133.2000110.4
214S67.7Low73.6Confident26 Ų2668.5 Ų68.518%0.18239%0.39CS..  trans-63.4126.6-179.3177.30000110.4T212 V216 V217 G220T212-S214 PolarHBondContact O-N 3.47Å; S214-V216 PolarHBondContact O-N 3.38Å; S214-V216 PolarHBondContact OG-N 3.28Å; S214-V217 PolarHBondContact OG-N 3.21Å; S214-G220 PolarHBondContact N-O 2.78Å
215P66.6Low73.7Confident107 Ų10768.6 Ų68.670%0.69540%0.396SS*.SBendtrans-73.6-12.617528.4-31.5000112.6Q222P215-Q222 VanDerWaalsContact CD-OE1 3.26Å
216V61.6Low73.5Confident128 Ų12874.9 Ų74.978%0.77642%0.418SS*.SBendtrans-100.2-25.7-174.2-168.80000112S214S214-V216 PolarHBondContact O-N 3.38Å; S214-V216 PolarHBondContact OG-N 3.28Å
217V56.7Low73Confident68 Ų6878 Ų7841%0.41244%0.435SS..SBendtrans-131.1117-173.7-171.90000109.8A186 S214 M219 G220A186-V217 HydrophobicContact CB-CG1 3.83Å; S214-V217 PolarHBondContact OG-N 3.21Å; V217-M219 PolarHBondContact O-N 3.48Å; V217-G220 PolarHBondContact O-N 3.43Å
218A51.7Low72.4Confident94 Ų9476.4 Ų76.478%0.77743%0.426SS*.THydrogen-bonded Turntrans-57.1122.6172.600000109.7
219M58.3Low72.2Confident124 Ų12472.8 Ų72.861%0.61141%0.405SS*.THydrogen-bonded Turntrans65.527.2-172.2-45-171.3107.400115.4N187 V217N187-M219 WeakPolarHBondContact OD1-CB 3.42Å; N187-M219 PolarHBondContact OD1-O 2.9Å; V217-M219 PolarHBondContact O-N 3.48Å
220G61.3Low72Confident12 Ų1276.5 Ų76.512%0.12442%0.419CS..  trans-96.6164.2167.600000113.1S214 V217S214-G220 PolarHBondContact N-O 2.78Å; V217-G220 PolarHBondContact O-N 3.43Å
221F73.5Confident71.3Confident38 Ų3870.8 Ų70.817%0.16740%0.402CS..EExtended strand (participates in β ladder)trans-120.6145.4174.6-51.7-64.3000110.9T199 C200 Y204 T212T199-F221 WeakPolarHBondContact O-CZ 3.47Å; C200-F221 HydrophobicContact CB-CD1 4.17Å; C200-F221 HydrophobicContact CB-CE1 4.35Å; C200-F221 WeakPolarHBondContact SG-CD1 3.46Å; Y204-F221 HydrophobicContact CD1-CB 4.05Å; Y204-F221 HydrophobicContact CE1-CB 3.47Å; Y204-F221 VanDerWaalsContact CE1-CB 3.47Å; Y204-F221 HydrophobicContact CE1-CG 4.38Å; Y204-F221 HydrophobicContact CE2-CD2 4.29Å; T212-F221 CarbonylContact O-C 3.46Å; T212-F221 WeakPolarHBondContact O-CA 3.37Å
222Q80.3Confident70.7Confident78 Ų7873.7 Ų73.736%0.36442%0.42SS..EExtended strand (participates in β ladder)trans-126.7135176.6179175.90.100109.4C211 T212 P215C211-Q222 CarbonylContact C-O 3.41Å; C211-Q222 WeakPolarHBondContact CA-O 3.07Å; T212-Q222 PolarHBondContact N-O 2.75Å; T212-Q222 PolarHBondContact O-N 2.82Å; T212-Q222 PolarHBondContact OG1-O 3.11Å; P215-Q222 VanDerWaalsContact CD-OE1 3.26Å
223C84.9Confident70.6Confident16 Ų1675.6 Ų75.611%0.10843%0.427CS..EExtended strand (participates in β ladder)trans-98.7130.6173.2-63.20000111C205 P232 C234C205-C223 WeakPolarHBondContact CA-SG 3.34Å; C205-C223 HydrophobicContact CB-CB 3.82Å; C205-C223 WeakPolarHBondContact CB-SG 3.42Å; C205-C223 WeakPolarHBondContact SG-CA 3.06Å; C205-C223 WeakPolarHBondContact SG-CB 3.45Å; C205-C223 CovalentContact SG-SG 2.02Å; C205-C223 PolarHBondContact SG-SG 2.73Å; C223-P232 PolarHBondContact SG-O 3.09Å; C223-P232 VanDerWaalsContact SG-O 3.32Å; C223-C234 WeakPolarHBondContact CB-SG 3.43Å
224H84.8Confident70.9Confident92 Ų9270.6 Ų70.643%0.42639%0.394SS..EExtended strand (participates in β ladder)trans-93.599.5168.3-62.1-62.8000109.3A209 K210 T212A209-H224 WeakPolarHBondContact CA-O 3.35Å; A209-H224 WeakPolarHBondContact CB-O 3.47Å; K210-H224 HydrophobicContact CB-CB 4.31Å; K210-H224 PolarHBondContact N-O 2.77Å; K210-H224 PolarHBondContact O-N 2.8Å; T212-H224 PolarHBondContact OG1-NE2 2.92Å
225C80.8Confident71.4Confident45 Ų4571.6 Ų71.630%0.30440%0.401SS..PPolyproline II helixtrans-70.7141.7-177.8-50.60000111.6F229 C234C225-F229 HydrophobicContact CB-CB 4.16Å; C225-F229 WeakPolarHBondContact CB-O 3.47Å; C225-C234 WeakPolarHBondContact CA-SG 2.96Å; C225-C234 HydrophobicContact CB-CB 3.77Å; C225-C234 WeakPolarHBondContact CB-SG 3.14Å; C225-C234 PolarHBondContact N-SG 3.16Å; C225-C234 VanDerWaalsContact N-SG 3.43Å; C225-C234 VanDerWaalsContact SG-CA 3.51Å; C225-C234 WeakPolarHBondContact SG-CB 3.35Å; C225-C234 CovalentContact SG-SG 2.03Å; C225-C234 PolarHBondContact SG-SG 2.79Å
226R78.1Confident71.4Confident146 Ų14671 Ų7155%0.55139%0.386SS*.PPolyproline II helixtrans-62.4158.8164-80.4-174.9175.5159.46.2110.3D208 N228 F229D208-R226 VanDerWaalsContact CB-CZ 3.48Å; D208-R226 IonicContact OD2-CZ 3.87Å; D208-R226 IonicContact OD2-NH1 2.65Å; D208-R226 PolarHBondContact OD2-NH1 2.04Å; D208-R226 IonicContact OD2-NH2 3.24Å; D208-R226 PolarHBondContact OD2-NH2 3.22Å; R226-N228 PolarHBondContact O-N 2.71Å; R226-F229 HydrophobicContact CB-CD2 4.49Å; R226-F229 PolarHBondContact O-N 3.09Å; R226-F229 VanDerWaalsContact O-N 3.11Å
227D68.8Low71.6Confident141 Ų14171.3 Ų71.375%0.75438%0.379SS*.THydrogen-bonded Turntrans-52.3135.9169.5-70.5-40.2000109.3
228N64.8Low71.8Confident32 Ų3272.1 Ų72.117%0.17138%0.377CS..THydrogen-bonded Turntrans84.5-2.6-172.3-43.5-49.3000118.2R226 K238 G257R226-N228 PolarHBondContact O-N 2.71Å; N228-K238 PolarHBondContact O-N 3.39Å; N228-G257 PolarHBondContact OD1-N 2.76Å
229F72.8Confident72.4Confident48 Ų4872.2 Ų72.221%0.21136%0.364CS..EExtended strand (participates in β ladder)trans-116.9152.4173.6-64.4-85.5000112.9N207 C225 R226 C234 Y236 E237N207-F229 HydrophobicContact CB-CD1 3.88Å; N207-F229 HydrophobicContact CB-CD2 3.94Å; N207-F229 HydrophobicContact CB-CE1 3.83Å; N207-F229 HydrophobicContact CB-CE2 3.9Å; N207-F229 HydrophobicContact CB-CG 3.93Å; N207-F229 HydrophobicContact CB-CZ 3.84Å; N207-F229 WeakPolarHBondContact ND2-CD1 3.44Å; N207-F229 WeakPolarHBondContact ND2-CE1 3.3Å; C225-F229 HydrophobicContact CB-CB 4.16Å; C225-F229 WeakPolarHBondContact CB-O 3.47Å; R226-F229 HydrophobicContact CB-CD2 4.49Å; R226-F229 PolarHBondContact O-N 3.09Å; R226-F229 VanDerWaalsContact O-N 3.11Å; F229-C234 HydrophobicContact CB-CB 4.22Å; F229-Y236 CarbonylContact C-O 3.56Å; F229-Y236 WeakPolarHBondContact CA-O 3.03Å; F229-E237 HydrophobicContact CD1-CB 4.36Å; F229-E237 HydrophobicContact CE1-CB 4.16Å; F229-E237 HydrophobicContact CE1-CG 4.3Å
230F74.8Confident72.8Confident92 Ų9269.4 Ų69.440%0.40435%0.347SS..EExtended strand (participates in β ladder)trans-149.2173.717777.4-78.2000112.9C234 Y236 E237 K238F230-C234 CarbonylContact O-C 3.56Å; F230-C234 WeakPolarHBondContact O-CA 3.32Å; F230-Y236 VanDerWaalsContact CD1-O 3.22Å; F230-Y236 WeakPolarHBondContact CD1-O 3.5Å; F230-Y236 VanDerWaalsContact CE1-CB 3.4Å; F230-Y236 HydrophobicContact CE1-CG 4.49Å; F230-Y236 HydrophobicContact CE2-CD2 4.5Å; F230-Y236 HydrophobicContact CE2-CG 4.4Å; F230-Y236 HydrophobicContact CZ-CG 4.22Å; F230-Y236 PolarHBondContact N-O 3.37Å; F230-Y236 WeakPolarHBondContact O-CB 3.01Å; F230-Y236 PolarHBondContact O-N 3.39Å; F230-Y236 VanDerWaalsContact O-N 3.13Å; F230-E237 WeakPolarHBondContact CE1-O 3.03Å; F230-K238 HydrophobicContact CB-CG 4.37Å; F230-K238 HydrophobicContact CD1-CB 4.33Å; F230-K238 HydrophobicContact CD1-CG 3.55Å; F230-K238 HydrophobicContact CE1-CG 4.24Å; F230-K238 HydrophobicContact CG-CG 4.28Å
231G69.6Low73.4Confident28 Ų2869.9 Ų69.929%0.28935%0.348SS..SBendtrans95.1169.9-175.900000113.6Q233 C234G231-Q233 VanDerWaalsContact C-N 3.25Å; G231-Q233 PolarHBondContact O-N 3.44Å; G231-C234 PolarHBondContact O-N 2.76Å; G231-C234 VanDerWaalsContact O-N 3.12Å
232P71.3Confident73.2Confident96 Ų9674.3 Ų74.362%0.62337%0.367SS*.THydrogen-bonded Turntrans-63.6-27.1-171.121.7-31.2000114.1C223C223-P232 PolarHBondContact SG-O 3.09Å; C223-P232 VanDerWaalsContact SG-O 3.32Å
233Q80.7Confident72.4Confident72 Ų7279.4 Ų79.434%0.33639%0.389SS..THydrogen-bonded Turntrans-113.110.6176-62.8-174-78.900113.2Y204 L206 G231 S235Y204-Q233 WeakPolarHBondContact O-CB 3.46Å; Y204-Q233 WeakPolarHBondContact O-CG 3.22Å; Y204-Q233 PolarHBondContact O-NE2 3.35Å; L206-Q233 PolarHBondContact N-O 3.37Å; G231-Q233 VanDerWaalsContact C-N 3.25Å; G231-Q233 PolarHBondContact O-N 3.44Å; Q233-S235 PolarHBondContact O-N 2.03Å
234C80.5Confident71.6Confident0 Ų082.9 Ų82.90%041%0.406CS..SBendtrans56.828.9-172.4-49.70000113.8N207 A209 C223 C225 F229 F230 G231N207-C234 PolarHBondContact ND2-O 2.8Å; A209-C234 HydrophobicContact CB-CB 3.71Å; A209-C234 WeakPolarHBondContact CB-SG 3.49Å; C223-C234 WeakPolarHBondContact CB-SG 3.43Å; C225-C234 WeakPolarHBondContact CA-SG 2.96Å; C225-C234 HydrophobicContact CB-CB 3.77Å; C225-C234 WeakPolarHBondContact CB-SG 3.14Å; C225-C234 PolarHBondContact N-SG 3.16Å; C225-C234 VanDerWaalsContact N-SG 3.43Å; C225-C234 VanDerWaalsContact SG-CA 3.51Å; C225-C234 WeakPolarHBondContact SG-CB 3.35Å; C225-C234 CovalentContact SG-SG 2.03Å; C225-C234 PolarHBondContact SG-SG 2.79Å; F229-C234 HydrophobicContact CB-CB 4.22Å; F230-C234 CarbonylContact O-C 3.56Å; F230-C234 WeakPolarHBondContact O-CA 3.32Å; G231-C234 PolarHBondContact O-N 2.76Å; G231-C234 VanDerWaalsContact O-N 3.12Å
235S76.6Confident71.4Confident46 Ų4682.4 Ų82.432%0.32241%0.406SS..  trans-78.7-17.3-17855.20000114Q233Q233-S235 PolarHBondContact O-N 2.03Å
236Y66.7Low71.6Confident96 Ų9681 Ų8138%0.37640%0.397SS..EExtended strand (participates in β ladder)trans-101.5119-177-55.4-76.5000110.1F229 F230F229-Y236 CarbonylContact C-O 3.56Å; F229-Y236 WeakPolarHBondContact CA-O 3.03Å; F230-Y236 VanDerWaalsContact CD1-O 3.22Å; F230-Y236 WeakPolarHBondContact CD1-O 3.5Å; F230-Y236 VanDerWaalsContact CE1-CB 3.4Å; F230-Y236 HydrophobicContact CE1-CG 4.49Å; F230-Y236 HydrophobicContact CE2-CD2 4.5Å; F230-Y236 HydrophobicContact CE2-CG 4.4Å; F230-Y236 HydrophobicContact CZ-CG 4.22Å; F230-Y236 PolarHBondContact N-O 3.37Å; F230-Y236 WeakPolarHBondContact O-CB 3.01Å; F230-Y236 PolarHBondContact O-N 3.39Å; F230-Y236 VanDerWaalsContact O-N 3.13Å
237E65.7Low71.7Confident134 Ų13481.9 Ų81.963%0.62640%0.4SS*.EExtended strand (participates in β ladder)trans-68132.7165.3-166.3173.3-167.400108.8F229 F230 N239F229-E237 HydrophobicContact CD1-CB 4.36Å; F229-E237 HydrophobicContact CE1-CB 4.16Å; F229-E237 HydrophobicContact CE1-CG 4.3Å; F230-E237 WeakPolarHBondContact CE1-O 3.03Å; E237-N239 VanDerWaalsContact C-N 3.31Å; E237-N239 PolarHBondContact O-N 3.05Å
238K61.8Low72.2Confident85 Ų8578.6 Ų78.637%0.3738%0.382SS..  trans-64.495.3174.3-80.8-176.6-178.9168.70108.3N228 F230 Y240N228-K238 PolarHBondContact O-N 3.39Å; F230-K238 HydrophobicContact CB-CG 4.37Å; F230-K238 HydrophobicContact CD1-CB 4.33Å; F230-K238 HydrophobicContact CD1-CG 3.55Å; F230-K238 HydrophobicContact CE1-CG 4.24Å; F230-K238 HydrophobicContact CG-CG 4.28Å; K238-Y240 HydrophobicContact CB-CD2 4.3Å; K238-Y240 HydrophobicContact CB-CE1 4.5Å; K238-Y240 HydrophobicContact CB-CE2 3.72Å; K238-Y240 HydrophobicContact CD-CE1 4.45Å; K238-Y240 WeakPolarHBondContact CD-OH 3.24Å; K238-Y240 WeakPolarHBondContact O-CD2 3.41Å; K238-Y240 WeakPolarHBondContact O-CE2 3.22Å; K238-Y240 PolarHBondContact O-N 3.48Å
239N64.2Low72.6Confident95 Ų9580 Ų8051%0.50840%0.404SS..  trans-75.792.3171.5-171.3-18.5000109.3E237 C241 K242 S254E237-N239 VanDerWaalsContact C-N 3.31Å; E237-N239 PolarHBondContact O-N 3.05Å; N239-C241 PolarHBondContact O-N 3.14Å; N239-C241 VanDerWaalsContact O-N 3.15Å; N239-C241 WeakPolarHBondContact OD1-CA 3.42Å; N239-C241 WeakPolarHBondContact OD1-CB 3.37Å; N239-C241 PolarHBondContact OD1-N 3.15Å; N239-K242 WeakPolarHBondContact O-CB 3.18Å; N239-K242 PolarHBondContact O-N 3.37Å; N239-K242 VanDerWaalsContact O-N 3.15Å; N239-S254 PolarHBondContact OD1-OG 2.7Å
240Y67.5Low73.1Confident65 Ų6578.1 Ų78.126%0.25540%0.398SS..G310 helixtrans-63.9-13.4176.5-64.5-82.1000112.5K238 S254 G257 S258K238-Y240 HydrophobicContact CB-CD2 4.3Å; K238-Y240 HydrophobicContact CB-CE1 4.5Å; K238-Y240 HydrophobicContact CB-CE2 3.72Å; K238-Y240 HydrophobicContact CD-CE1 4.45Å; K238-Y240 WeakPolarHBondContact CD-OH 3.24Å; K238-Y240 WeakPolarHBondContact O-CD2 3.41Å; K238-Y240 WeakPolarHBondContact O-CE2 3.22Å; K238-Y240 PolarHBondContact O-N 3.48Å; Y240-S254 PolarHBondContact N-OG 2.03Å; Y240-G257 WeakPolarHBondContact OH-CA 3.4Å; Y240-S258 WeakPolarHBondContact CB-O 3.14Å; Y240-S258 WeakPolarHBondContact CD2-O 3.48Å
241C73.8Confident73.5Confident22 Ų2277.4 Ų77.415%0.14940%0.401CS..G310 helixtrans-84.3-0.8174.8-62.70000114.9N239 K243 N244 C252N239-C241 PolarHBondContact O-N 3.14Å; N239-C241 VanDerWaalsContact O-N 3.15Å; N239-C241 WeakPolarHBondContact OD1-CA 3.42Å; N239-C241 WeakPolarHBondContact OD1-CB 3.37Å; N239-C241 PolarHBondContact OD1-N 3.15Å; C241-K243 PolarHBondContact O-N 3.27Å; C241-N244 WeakPolarHBondContact O-CA 3.25Å; C241-N244 WeakPolarHBondContact O-CB 3.46Å; C241-N244 PolarHBondContact O-N 2.77Å; C241-C252 WeakPolarHBondContact CA-SG 3.2Å; C241-C252 HydrophobicContact CB-CB 3.63Å; C241-C252 WeakPolarHBondContact CB-SG 3.26Å; C241-C252 WeakPolarHBondContact SG-CB 3.34Å; C241-C252 CovalentContact SG-SG 2.03Å; C241-C252 PolarHBondContact SG-SG 3.18Å
242K68.1Low74.2Confident131 Ų13177.2 Ų77.257%0.5740%0.395SS*.G310 helixtrans-62.9-24.9-177.3-166.3178.1177.8-170.70114.5A176 N239A176-K242 VanDerWaalsContact CA-NZ 3.31Å; N239-K242 WeakPolarHBondContact O-CB 3.18Å; N239-K242 PolarHBondContact O-N 3.37Å; N239-K242 VanDerWaalsContact O-N 3.15Å
243K65.3Low74.6Confident186 Ų18676.9 Ų76.981%0.80939%0.388SS*.G310 helixtrans-95.47.2172.4-77.6-172.1177.1-178.40113.6C241 L245C241-K243 PolarHBondContact O-N 3.27Å; K243-L245 PolarHBondContact O-N 2.84Å; K243-L245 VanDerWaalsContact O-N 3.12Å
244N67.5Low74.1Confident89 Ų8976.2 Ų76.248%0.47639%0.391SS..  trans1.686.8-170.2-167.17.1000114.6C241 C246C241-N244 WeakPolarHBondContact O-CA 3.25Å; C241-N244 WeakPolarHBondContact O-CB 3.46Å; C241-N244 PolarHBondContact O-N 2.77Å; N244-C246 PolarHBondContact O-N 3.45Å; N244-C246 VanDerWaalsContact OD1-CB 3.24Å; N244-C246 WeakPolarHBondContact OD1-CB 3.41Å; N244-C246 PolarHBondContact OD1-N 2.04Å
245L80.4Confident73.2Confident82 Ų8277.6 Ų77.643%0.42941%0.405SS..  trans-81.4-6.3178.2-78.5154.9000112.2K243 R247 Y259 Y271K243-L245 PolarHBondContact O-N 2.84Å; K243-L245 VanDerWaalsContact O-N 3.12Å; L245-R247 PolarHBondContact O-N 3.05Å; L245-Y259 HydrophobicContact CB-CE2 4.16Å; L245-Y259 VanDerWaalsContact CB-OH 3.27Å; L245-Y259 WeakPolarHBondContact CB-OH 3.36Å; L245-Y259 HydrophobicContact CD1-CE1 4.45Å; L245-Y259 WeakPolarHBondContact CD1-OH 3.28Å; L245-Y271 HydrophobicContact CB-CD1 3.9Å; L245-Y271 HydrophobicContact CB-CE1 4.21Å; L245-Y271 WeakPolarHBondContact O-CB 2.99Å
246C84.2Confident72.5Confident16 Ų1683.7 Ų83.711%0.10843%0.428CS..  trans-67.2130.7178.5-50.80000110.9N244 A250 C252 C261 Y271N244-C246 PolarHBondContact O-N 3.45Å; N244-C246 VanDerWaalsContact OD1-CB 3.24Å; N244-C246 WeakPolarHBondContact OD1-CB 3.41Å; N244-C246 PolarHBondContact OD1-N 2.04Å; C246-A250 HydrophobicContact CB-CB 4Å; C246-C252 VanDerWaalsContact SG-CB 3.59Å; C246-C261 WeakPolarHBondContact CA-SG 3.22Å; C246-C261 HydrophobicContact CB-CB 3.75Å; C246-C261 WeakPolarHBondContact CB-SG 3.34Å; C246-C261 WeakPolarHBondContact SG-CA 3.02Å; C246-C261 WeakPolarHBondContact SG-CB 3.16Å; C246-C261 CovalentContact SG-SG 2.03Å; C246-C261 PolarHBondContact SG-SG 2.04Å; C246-Y271 CarbonylContact C-O 3.3Å
247R81.4Confident72.2Confident163 Ų16381.4 Ų81.462%0.61543%0.434SS*.  trans-102.3172-177.8-57.2-118.9178.9-155.41.2110.4L245 G249 A250 Y271 E273L245-R247 PolarHBondContact O-N 3.05Å; R247-G249 VanDerWaalsContact C-N 3.26Å; R247-G249 PolarHBondContact O-N 3.42Å; R247-G249 VanDerWaalsContact O-N 3.12Å; R247-A250 VanDerWaalsContact O-CB 3.3Å; R247-A250 WeakPolarHBondContact O-CB 3.32Å; R247-A250 PolarHBondContact O-N 2.66Å; R247-A250 VanDerWaalsContact O-N 3.1Å; R247-Y271 WeakPolarHBondContact CB-O 3.42Å; R247-Y271 PolarHBondContact N-O 2.89Å; R247-E273 HydrophobicContact CG-CB 4.37Å
248N77.9Confident72.2Confident72 Ų7277.7 Ų77.739%0.38542%0.423SS..THydrogen-bonded Turntrans54.936168.9-59.1-45.4000115.4A250 N264 F267 C272N248-A250 VanDerWaalsContact C-N 3.28Å; N248-A250 PolarHBondContact O-N 3.26Å; N248-N264 PolarHBondContact O-ND2 3.35Å; N248-F267 HydrophobicContact CB-CB 4.32Å; N248-F267 HydrophobicContact CB-CD1 3.5Å; N248-F267 VanDerWaalsContact CB-CD1 3.5Å; N248-F267 HydrophobicContact CB-CD2 3.55Å; N248-F267 HydrophobicContact CB-CE1 3.55Å; N248-F267 HydrophobicContact CB-CE2 3.61Å; N248-F267 HydrophobicContact CB-CG 3.5Å; N248-F267 VanDerWaalsContact CB-CG 3.5Å; N248-F267 HydrophobicContact CB-CZ 3.6Å; N248-F267 WeakPolarHBondContact ND2-CD1 3.42Å; N248-F267 VanDerWaalsContact ND2-CE1 3.26Å; N248-F267 WeakPolarHBondContact ND2-CE1 3.2Å; N248-C272 PolarHBondContact ND2-O 3.06Å
249G74.5Confident72.7Confident61 Ų6176.4 Ų76.463%0.62942%0.416SS*.THydrogen-bonded Turntrans71.616.3177.600000114.7R247 N264R247-G249 VanDerWaalsContact C-N 3.26Å; R247-G249 PolarHBondContact O-N 3.42Å; R247-G249 VanDerWaalsContact O-N 3.12Å; G249-N264 PolarHBondContact O-ND2 3.08Å
250A82.2Confident73.5Confident9 Ų976 Ų767%0.07442%0.417CS..PPolyproline II helixtrans-67.1145.717800000112.6C246 R247 N248 C261 K262 C272C246-A250 HydrophobicContact CB-CB 4Å; R247-A250 VanDerWaalsContact O-CB 3.3Å; R247-A250 WeakPolarHBondContact O-CB 3.32Å; R247-A250 PolarHBondContact O-N 2.66Å; R247-A250 VanDerWaalsContact O-N 3.1Å; N248-A250 VanDerWaalsContact C-N 3.28Å; N248-A250 PolarHBondContact O-N 3.26Å; A250-C261 HydrophobicContact CB-CB 4.48Å; A250-K262 WeakPolarHBondContact CA-O 3.36Å; A250-K262 WeakPolarHBondContact CB-O 3.19Å; A250-C272 HydrophobicContact CB-CB 3.56Å; A250-C272 WeakPolarHBondContact CB-SG 3.14Å
251T84.5Confident74.3Confident78 Ų7873.5 Ų73.548%0.47941%0.41SS..EExtended strand (participates in β ladder)trans-84.5120.1178.9-45.50000109.8L253 K262T251-L253 HydrophobicContact CG2-CD2 4.35Å; T251-K262 PolarHBondContact N-O 2.84Å; T251-K262 WeakPolarHBondContact O-CB 3.36Å; T251-K262 PolarHBondContact O-N 3.37Å
252C83.3Confident74.8Confident24 Ų2479 Ų7916%0.16243%0.431CS..EExtended strand (participates in β ladder)trans-77.6128.7173.4-173.60000110.6C241 C246C241-C252 WeakPolarHBondContact CA-SG 3.2Å; C241-C252 HydrophobicContact CB-CB 3.63Å; C241-C252 WeakPolarHBondContact CB-SG 3.26Å; C241-C252 WeakPolarHBondContact SG-CB 3.34Å; C241-C252 CovalentContact SG-SG 2.03Å; C241-C252 PolarHBondContact SG-SG 3.18Å; C246-C252 VanDerWaalsContact SG-CB 3.59Å
253L80.1Confident75.5Confident88 Ų8874.8 Ų74.846%0.46142%0.418SS..EExtended strand (participates in β ladder)trans-113.6121.4175-58.4175.3000108.2T251 Y259 T260 K262T251-L253 HydrophobicContact CG2-CD2 4.35Å; L253-Y259 CarbonylContact O-C 3.48Å; L253-Y259 VanDerWaalsContact O-CA 3.3Å; L253-Y259 WeakPolarHBondContact O-CA 3.45Å; L253-T260 PolarHBondContact N-O 2.02Å; L253-T260 PolarHBondContact O-N 3.31Å; L253-K262 HydrophobicContact CD1-CB 4.08Å; L253-K262 HydrophobicContact CD1-CD 4.43Å; L253-K262 HydrophobicContact CG-CB 4.45Å
254S70.7Confident76.2Confident58 Ų5869.5 Ų69.541%0.40640%0.398SS..EExtended strand (participates in β ladder)trans-72.9132.9170.9-67.60000108.8N239 Y240N239-S254 PolarHBondContact OD1-OG 2.7Å; Y240-S254 PolarHBondContact N-OG 2.03Å
255G61.7Low76.5Confident29 Ų2976.6 Ų76.630%0.29942%0.418SS..EExtended strand (participates in β ladder)trans-124176.2176.300000111.4G257 S258G255-G257 PolarHBondContact O-N 3.36Å; G255-S258 CarbonylContact C-O 3.57Å; G255-S258 WeakPolarHBondContact CA-O 3.48Å; G255-S258 PolarHBondContact N-O 2.91Å; G255-S258 PolarHBondContact O-N 3.25Å
256E60.7Low76Confident174 Ų17481 Ų8181%0.81343%0.429SS*.THydrogen-bonded Turntrans-60.6106.7-179-157.6171.1-159.400110.1S258E256-S258 VanDerWaalsContact C-N 3.27Å; E256-S258 PolarHBondContact O-N 3.3Å
257G61.4Low75.8Confident48 Ų4882.7 Ų82.750%0.49544%0.435SS..THydrogen-bonded Turntrans72-0.5-176.500000117.4N228 Y240 G255N228-G257 PolarHBondContact OD1-N 2.76Å; Y240-G257 WeakPolarHBondContact OH-CA 3.4Å; G255-G257 PolarHBondContact O-N 3.36Å
258S64.7Low75.7Confident57 Ų5777.9 Ų77.940%0.39942%0.423SS..EExtended strand (participates in β ladder)trans-151.1-179.6-172.871.70000113.3Y240 G255 E256Y240-S258 WeakPolarHBondContact CB-O 3.14Å; Y240-S258 WeakPolarHBondContact CD2-O 3.48Å; G255-S258 CarbonylContact C-O 3.57Å; G255-S258 WeakPolarHBondContact CA-O 3.48Å; G255-S258 PolarHBondContact N-O 2.91Å; G255-S258 PolarHBondContact O-N 3.25Å; E256-S258 VanDerWaalsContact C-N 3.27Å; E256-S258 PolarHBondContact O-N 3.3Å
259Y72.4Confident75.4Confident57 Ų5775.6 Ų75.622%0.22442%0.417CS..EExtended strand (participates in β ladder)trans-125.3153.9166.267.6-79.6000110.2L245 L253 Y271L245-Y259 HydrophobicContact CB-CE2 4.16Å; L245-Y259 VanDerWaalsContact CB-OH 3.27Å; L245-Y259 WeakPolarHBondContact CB-OH 3.36Å; L245-Y259 HydrophobicContact CD1-CE1 4.45Å; L245-Y259 WeakPolarHBondContact CD1-OH 3.28Å; L253-Y259 CarbonylContact O-C 3.48Å; L253-Y259 VanDerWaalsContact O-CA 3.3Å; L253-Y259 WeakPolarHBondContact O-CA 3.45Å; Y259-Y271 HydrophobicContact CE2-CD1 4.27Å; Y259-Y271 HydrophobicContact CE2-CE1 4.26Å; Y259-Y271 AromaticContact CZ-CE1 3.93Å; Y259-Y271 WeakPolarHBondContact OH-CE1 3.47Å
260T80.3Confident75.6Confident86 Ų8677.1 Ų77.153%0.52842%0.416SS..EExtended strand (participates in β ladder)trans-126.8130.9177.2-49.80000109.3L253L253-T260 PolarHBondContact N-O 2.02Å; L253-T260 PolarHBondContact O-N 3.31Å
261C84.8Confident75.7Confident14 Ų1481.3 Ų81.310%0.09543%0.431CS..EExtended strand (participates in β ladder)trans-87.8114.5175-61.10000110.1C246 A250 C263 P270 C272C246-C261 WeakPolarHBondContact CA-SG 3.22Å; C246-C261 HydrophobicContact CB-CB 3.75Å; C246-C261 WeakPolarHBondContact CB-SG 3.34Å; C246-C261 WeakPolarHBondContact SG-CA 3.02Å; C246-C261 WeakPolarHBondContact SG-CB 3.16Å; C246-C261 CovalentContact SG-SG 2.03Å; C246-C261 PolarHBondContact SG-SG 2.04Å; A250-C261 HydrophobicContact CB-CB 4.48Å; C261-C263 PolarHBondContact O-N 3.34Å; C261-P270 PolarHBondContact SG-O 2.95Å; C261-C272 WeakPolarHBondContact CB-SG 3.02Å
262K84.3Confident75.7Confident136 Ų13677.6 Ų77.659%0.59141%0.408SS*.EExtended strand (participates in β ladder)trans-80.298.3170.4-175-177.6179.7-178.20108.8A250 T251 L253A250-K262 WeakPolarHBondContact CA-O 3.36Å; A250-K262 WeakPolarHBondContact CB-O 3.19Å; T251-K262 PolarHBondContact N-O 2.84Å; T251-K262 WeakPolarHBondContact O-CB 3.36Å; T251-K262 PolarHBondContact O-N 3.37Å; L253-K262 HydrophobicContact CD1-CB 4.08Å; L253-K262 HydrophobicContact CD1-CD 4.43Å; L253-K262 HydrophobicContact CG-CB 4.45Å
263C82.8Confident75.5Confident44 Ų4480.2 Ų80.230%0.29742%0.418SS..  trans-67.8143.9-175.6-52.70000113.2C261 F267 C272C261-C263 PolarHBondContact O-N 3.34Å; C263-F267 HydrophobicContact CB-CB 4.42Å; C263-F267 WeakPolarHBondContact CB-O 3.44Å; C263-C272 WeakPolarHBondContact CA-SG 3.23Å; C263-C272 HydrophobicContact CB-CB 3.73Å; C263-C272 WeakPolarHBondContact CB-SG 3.5Å; C263-C272 PolarHBondContact N-SG 2.83Å; C263-C272 VanDerWaalsContact N-SG 3.45Å; C263-C272 WeakPolarHBondContact SG-CA 3Å; C263-C272 WeakPolarHBondContact SG-CB 3.49Å; C263-C272 CovalentContact SG-SG 2.03Å; C263-C272 PolarHBondContact SG-SG 2.82Å
264N80.2Confident75.2Confident75 Ų7579.2 Ų79.240%0.40142%0.415SS..  trans-65.6162169.7-77.9-30.8000111.3N248 G249 R266 F267N248-N264 PolarHBondContact O-ND2 3.35Å; G249-N264 PolarHBondContact O-ND2 3.08Å; N264-R266 PolarHBondContact O-N 2.04Å; N264-F267 HydrophobicContact CB-CD2 4.32Å; N264-F267 PolarHBondContact O-N 3.36Å
265R73.1Confident75.2Confident237 Ų23780.6 Ų80.689%0.89442%0.418SS*.THydrogen-bonded Turntrans-55-2.9-171.6-75.2-172.8170.1171.9-1.4116.7R281R265-R281 PolarHBondContact O-NH2 3.21Å
266R71.7Confident75.6Confident175 Ų17581.1 Ų81.166%0.6641%0.413SS*.THydrogen-bonded Turntrans-127.87.4-178.1-74.6-178.7-87.5-172.8-5.7114.6N264 L275 L276N264-R266 PolarHBondContact O-N 2.04Å; R266-L275 HydrophobicContact CB-CD1 4.41Å; R266-L275 WeakPolarHBondContact O-CD1 3.03Å; R266-L276 PolarHBondContact O-N 2.87Å
267F79.8Confident76.3Confident52 Ų5275.1 Ų75.123%0.22839%0.386CS..EExtended strand (participates in β ladder)trans-131.6152.8-176.6-61.9-84.1000112.3N248 C263 N264 C272 T274 L275N248-F267 HydrophobicContact CB-CB 4.32Å; N248-F267 HydrophobicContact CB-CD1 3.5Å; N248-F267 VanDerWaalsContact CB-CD1 3.5Å; N248-F267 HydrophobicContact CB-CD2 3.55Å; N248-F267 HydrophobicContact CB-CE1 3.55Å; N248-F267 HydrophobicContact CB-CE2 3.61Å; N248-F267 HydrophobicContact CB-CG 3.5Å; N248-F267 VanDerWaalsContact CB-CG 3.5Å; N248-F267 HydrophobicContact CB-CZ 3.6Å; N248-F267 WeakPolarHBondContact ND2-CD1 3.42Å; N248-F267 VanDerWaalsContact ND2-CE1 3.26Å; N248-F267 WeakPolarHBondContact ND2-CE1 3.2Å; C263-F267 HydrophobicContact CB-CB 4.42Å; C263-F267 WeakPolarHBondContact CB-O 3.44Å; N264-F267 HydrophobicContact CB-CD2 4.32Å; N264-F267 PolarHBondContact O-N 3.36Å; F267-C272 HydrophobicContact CB-CB 4.2Å; F267-T274 CarbonylContact C-O 3.47Å; F267-T274 WeakPolarHBondContact CA-O 3.43Å; F267-L275 HydrophobicContact CD1-CB 4.45Å; F267-L275 HydrophobicContact CD1-CD1 4.22Å; F267-L275 HydrophobicContact CE1-CB 4.3Å; F267-L275 HydrophobicContact CE1-CD1 3.67Å; F267-L275 HydrophobicContact CZ-CD1 3.93Å
268T78Confident77.2Confident61 Ų6174.2 Ų74.237%0.37437%0.371SS..EExtended strand (participates in β ladder)trans-143.7179.5178.2-167.70000110.1C272 E273 T274 L276T268-C272 CarbonylContact O-C 3.48Å; T268-C272 VanDerWaalsContact O-C 3.29Å; T268-C272 VanDerWaalsContact O-CA 3.23Å; T268-C272 WeakPolarHBondContact O-CA 3.42Å; T268-E273 PolarHBondContact O-N 2.91Å; T268-T274 HydrophobicContact CG2-CG2 3.91Å; T268-T274 PolarHBondContact N-O 2.76Å; T268-T274 WeakPolarHBondContact O-CB 3.17Å; T268-T274 PolarHBondContact O-N 2.93Å; T268-L276 HydrophobicContact CG2-CB 4.44Å; T268-L276 HydrophobicContact CG2-CD1 3.73Å
269G72.4Confident78.2Confident25 Ų2572.4 Ų72.426%0.25836%0.359SS..SBendtrans97.1161-172.800000112.6Y271 C272G269-Y271 PolarHBondContact O-N 3.33Å; G269-Y271 VanDerWaalsContact O-N 3.16Å; G269-C272 PolarHBondContact O-N 2.86Å
270P78.8Confident78.5Confident92 Ų9273.8 Ų73.860%0.59737%0.37SS*.THydrogen-bonded Turntrans-60.3-24.4-177.723.8-33.1000113.4C261 E273C261-P270 PolarHBondContact SG-O 2.95Å; P270-E273 WeakPolarHBondContact CD-OE1 3.45Å
271Y84.4Confident78.5Confident98 Ų9877.8 Ų77.838%0.38438%0.375SS..THydrogen-bonded Turntrans-115.713176.7-51.2-53.6000112.4L245 C246 R247 Y259 G269 E273L245-Y271 HydrophobicContact CB-CD1 3.9Å; L245-Y271 HydrophobicContact CB-CE1 4.21Å; L245-Y271 WeakPolarHBondContact O-CB 2.99Å; C246-Y271 CarbonylContact C-O 3.3Å; R247-Y271 WeakPolarHBondContact CB-O 3.42Å; R247-Y271 PolarHBondContact N-O 2.89Å; Y259-Y271 HydrophobicContact CE2-CD1 4.27Å; Y259-Y271 HydrophobicContact CE2-CE1 4.26Å; Y259-Y271 AromaticContact CZ-CE1 3.93Å; Y259-Y271 WeakPolarHBondContact OH-CE1 3.47Å; G269-Y271 PolarHBondContact O-N 3.33Å; G269-Y271 VanDerWaalsContact O-N 3.16Å; Y271-E273 WeakPolarHBondContact CA-OE2 3.37Å; Y271-E273 VanDerWaalsContact CB-OE2 3.32Å; Y271-E273 WeakPolarHBondContact CB-OE2 3.34Å; Y271-E273 PolarHBondContact N-OE2 2.73Å; Y271-E273 PolarHBondContact O-N 2.71Å
272C84.3Confident78.4Confident0 Ų085.6 Ų85.60%041%0.408CS..SBendtrans56.131.5-174.8-49.80000113.8N248 A250 C261 C263 F267 T268 G269N248-C272 PolarHBondContact ND2-O 3.06Å; A250-C272 HydrophobicContact CB-CB 3.56Å; A250-C272 WeakPolarHBondContact CB-SG 3.14Å; C261-C272 WeakPolarHBondContact CB-SG 3.02Å; C263-C272 WeakPolarHBondContact CA-SG 3.23Å; C263-C272 HydrophobicContact CB-CB 3.73Å; C263-C272 WeakPolarHBondContact CB-SG 3.5Å; C263-C272 PolarHBondContact N-SG 2.83Å; C263-C272 VanDerWaalsContact N-SG 3.45Å; C263-C272 WeakPolarHBondContact SG-CA 3Å; C263-C272 WeakPolarHBondContact SG-CB 3.49Å; C263-C272 CovalentContact SG-SG 2.03Å; C263-C272 PolarHBondContact SG-SG 2.82Å; F267-C272 HydrophobicContact CB-CB 4.2Å; T268-C272 CarbonylContact O-C 3.48Å; T268-C272 VanDerWaalsContact O-C 3.29Å; T268-C272 VanDerWaalsContact O-CA 3.23Å; T268-C272 WeakPolarHBondContact O-CA 3.42Å; G269-C272 PolarHBondContact O-N 2.86Å
273E79.7Confident78.5Confident79 Ų7979.4 Ų79.437%0.36938%0.381SS..  trans-80.4-24.9-176.968.1-85.5-146.700113.2R247 T268 P270 Y271R247-E273 HydrophobicContact CG-CB 4.37Å; T268-E273 PolarHBondContact O-N 2.91Å; P270-E273 WeakPolarHBondContact CD-OE1 3.45Å; Y271-E273 WeakPolarHBondContact CA-OE2 3.37Å; Y271-E273 VanDerWaalsContact CB-OE2 3.32Å; Y271-E273 WeakPolarHBondContact CB-OE2 3.34Å; Y271-E273 PolarHBondContact N-OE2 2.73Å; Y271-E273 PolarHBondContact O-N 2.71Å
274T72.7Confident78.8Confident67 Ų6778.3 Ų78.341%0.41137%0.374SS..EExtended strand (participates in β ladder)trans-91.9124.2-174.7-49.80000109.7F267 T268 L276F267-T274 CarbonylContact C-O 3.47Å; F267-T274 WeakPolarHBondContact CA-O 3.43Å; T268-T274 HydrophobicContact CG2-CG2 3.91Å; T268-T274 PolarHBondContact N-O 2.76Å; T268-T274 WeakPolarHBondContact O-CB 3.17Å; T268-T274 PolarHBondContact O-N 2.93Å; T274-L276 PolarHBondContact O-N 3.15Å
275L71.1Confident79.1Confident86 Ų8679.2 Ų79.245%0.4538%0.376SS..EExtended strand (participates in β ladder)trans-66.1120169.4-176.971.5000108.4R266 F267 M277R266-L275 HydrophobicContact CB-CD1 4.41Å; R266-L275 WeakPolarHBondContact O-CD1 3.03Å; F267-L275 HydrophobicContact CD1-CB 4.45Å; F267-L275 HydrophobicContact CD1-CD1 4.22Å; F267-L275 HydrophobicContact CE1-CB 4.3Å; F267-L275 HydrophobicContact CE1-CD1 3.67Å; F267-L275 HydrophobicContact CZ-CD1 3.93Å; L275-M277 HydrophobicContact CD2-SD 3.71Å; L275-M277 HydrophobicContact CG-SD 4.24Å; L275-M277 PolarHBondContact O-N 2.82Å; L275-M277 VanDerWaalsContact O-N 3.15Å
276L70.8Confident79.6Confident40 Ų4071.6 Ų71.621%0.20935%0.354CS..  trans-76.5101175.5-168.384000108.1R266 T268 T274 D280 R281R266-L276 PolarHBondContact O-N 2.87Å; T268-L276 HydrophobicContact CG2-CB 4.44Å; T268-L276 HydrophobicContact CG2-CD1 3.73Å; T274-L276 PolarHBondContact O-N 3.15Å; L276-D280 HydrophobicContact CD1-CB 3.65Å; L276-D280 HydrophobicContact CG-CB 4.14Å; L276-R281 HydrophobicContact CD2-CG 3.92Å
277M75.7Confident80Confident49 Ų4966.9 Ų66.924%0.24136%0.36CS..  trans-75.9152.1176.3-64.4-70.8-88.800109.5L275 C279 D280 N292L275-M277 HydrophobicContact CD2-SD 3.71Å; L275-M277 HydrophobicContact CG-SD 4.24Å; L275-M277 PolarHBondContact O-N 2.82Å; L275-M277 VanDerWaalsContact O-N 3.15Å; M277-C279 PolarHBondContact O-N 3.03Å; M277-C279 VanDerWaalsContact O-N 3.09Å; M277-D280 PolarHBondContact N-OD2 3.42Å; M277-D280 WeakPolarHBondContact O-CB 2.94Å; M277-D280 PolarHBondContact O-N 2.95Å; M277-N292 WeakPolarHBondContact CB-ND2 3.3Å; M277-N292 HydrophobicContact CE-CB 3.78Å
278P78.9Confident80.3Confident29 Ų2965.2 Ų65.219%0.18836%0.355CS..G310 helixtrans-52.4-36-176.7-30.236.6000114.5D280 R281 P283 N292 Y299P278-D280 VanDerWaalsContact C-N 3.32Å; P278-D280 PolarHBondContact O-N 3.09Å; P278-R281 PolarHBondContact O-N 3.25Å; P278-P283 WeakPolarHBondContact O-CD 3.45Å; P278-N292 WeakPolarHBondContact CD-OD1 2.98Å; P278-Y299 HydrophobicContact CB-CD1 3.68Å; P278-Y299 HydrophobicContact CB-CG 4.15Å
279C85.2Confident80.9Confident19 Ų1967.7 Ų67.713%0.12837%0.366CS..G310 helixtrans-69.5-19.6177.4-68.80000115.2M277 R281 K282 C290 T291 N292M277-C279 PolarHBondContact O-N 3.03Å; M277-C279 VanDerWaalsContact O-N 3.09Å; C279-R281 PolarHBondContact O-N 2.8Å; C279-K282 WeakPolarHBondContact O-CA 3.15Å; C279-K282 PolarHBondContact O-N 2.7Å; C279-C290 WeakPolarHBondContact CA-SG 2.97Å; C279-C290 HydrophobicContact CB-CB 3.71Å; C279-C290 WeakPolarHBondContact CB-SG 3.4Å; C279-C290 WeakPolarHBondContact SG-CB 3.36Å; C279-C290 CovalentContact SG-SG 2.04Å; C279-C290 PolarHBondContact SG-SG 3.23Å; C279-T291 PolarHBondContact SG-N 3.26Å; C279-T291 VanDerWaalsContact SG-N 3.45Å; C279-N292 WeakPolarHBondContact CB-OD1 3.3Å; C279-N292 PolarHBondContact N-OD1 3.13Å; C279-N292 PolarHBondContact SG-OD1 3.25Å
280D80.4Confident81.7Confident85 Ų8567.8 Ų67.846%0.45536%0.363SS..G310 helixtrans-66.2-25.2178.5-62.8-30.1000111.9L276 M277 P278 K282L276-D280 HydrophobicContact CD1-CB 3.65Å; L276-D280 HydrophobicContact CG-CB 4.14Å; M277-D280 PolarHBondContact N-OD2 3.42Å; M277-D280 WeakPolarHBondContact O-CB 2.94Å; M277-D280 PolarHBondContact O-N 2.95Å; P278-D280 VanDerWaalsContact C-N 3.32Å; P278-D280 PolarHBondContact O-N 3.09Å; D280-K282 PolarHBondContact O-N 3.33Å
281R78.9Confident82.1Confident170 Ų17066.6 Ų66.664%0.64235%0.354SS*.G310 helixtrans-805.7173.6-61.9-170.3-177-162.42.1113.4R265 L276 P278 C279R265-R281 PolarHBondContact O-NH2 3.21Å; L276-R281 HydrophobicContact CD2-CG 3.92Å; P278-R281 PolarHBondContact O-N 3.25Å; C279-R281 PolarHBondContact O-N 2.8Å
282K82.9Confident82.1Confident179 Ų17964.7 Ų64.778%0.77835%0.35SS*.  trans46.359-177.3-59.5-178.4-179.7-178.70112.4C279 D280 C284C279-K282 WeakPolarHBondContact O-CA 3.15Å; C279-K282 PolarHBondContact O-N 2.7Å; D280-K282 PolarHBondContact O-N 3.33Å; K282-C284 VanDerWaalsContact C-N 3.29Å; K282-C284 PolarHBondContact O-N 3Å
283P86.3Confident81.8Confident6 Ų666.3 Ų66.34%0.03936%0.362CS..  trans-72.7-21.2-171.430.2-35.7000113.7P278 Y299 R311P278-P283 WeakPolarHBondContact O-CD 3.45Å; P283-Y299 HydrophobicContact CB-CD2 4.06Å; P283-Y299 HydrophobicContact CB-CE1 4.21Å; P283-Y299 HydrophobicContact CB-CE2 3.51Å; P283-Y299 HydrophobicContact CG-CD1 4.27Å; P283-Y299 HydrophobicContact CG-CD2 3.49Å; P283-Y299 VanDerWaalsContact CG-CD2 3.49Å; P283-Y299 HydrophobicContact CG-CE1 4.28Å; P283-Y299 HydrophobicContact CG-CE2 3.49Å; P283-Y299 VanDerWaalsContact CG-CE2 3.49Å; P283-Y299 HydrophobicContact CG-CG 3.9Å; P283-R311 VanDerWaalsContact CA-NH2 3.27Å; P283-R311 PolarHBondContact O-NE 2.06Å; P283-R311 PolarHBondContact O-NH2 2.85Å
284C90.1Very high81.3Confident20 Ų2071.8 Ų71.814%0.13539%0.392CS..  trans-84.1133.3-179.4-44.90000111.5K282 A288 C290 C301K282-C284 VanDerWaalsContact C-N 3.29Å; K282-C284 PolarHBondContact O-N 3Å; C284-A288 HydrophobicContact CB-CB 3.68Å; C284-C290 WeakPolarHBondContact SG-CB 3.01Å; C284-C290 VanDerWaalsContact SG-SG 3.65Å; C284-C301 WeakPolarHBondContact CA-SG 3.05Å; C284-C301 HydrophobicContact CB-CB 3.71Å; C284-C301 WeakPolarHBondContact CB-SG 3.47Å; C284-C301 WeakPolarHBondContact SG-CA 3.2Å; C284-C301 WeakPolarHBondContact SG-CB 3.03Å; C284-C301 CovalentContact SG-SG 2.02Å; C284-C301 PolarHBondContact SG-SG 3.21Å
285M86Confident81.1Confident94 Ų9473.6 Ų73.646%0.46340%0.399SS..  trans-90.5173.6177.9-66.4-168.6159.200111.8G287 A288 R311 E313M285-G287 PolarHBondContact O-N 3.03Å; M285-A288 VanDerWaalsContact O-CB 3.29Å; M285-A288 WeakPolarHBondContact O-CB 3.5Å; M285-A288 PolarHBondContact O-N 3.22Å; M285-R311 PolarHBondContact N-O 2.77Å; M285-E313 HydrophobicContact SD-CB 3.78Å
286N83.8Confident80.9Confident78 Ų7870.5 Ų70.542%0.41739%0.388SS..THydrogen-bonded Turntrans54.829.8169.2-61-41.6000116.1A288 P304 F307 C312N286-A288 VanDerWaalsContact C-N 3.33Å; N286-P304 WeakPolarHBondContact O-CG 3.18Å; N286-F307 HydrophobicContact CB-CD1 3.68Å; N286-F307 HydrophobicContact CB-CD2 3.69Å; N286-F307 HydrophobicContact CB-CE1 3.68Å; N286-F307 HydrophobicContact CB-CE2 3.69Å; N286-F307 HydrophobicContact CB-CG 3.69Å; N286-F307 HydrophobicContact CB-CZ 3.69Å; N286-F307 WeakPolarHBondContact ND2-CD1 3.35Å; N286-F307 VanDerWaalsContact ND2-CE1 3.32Å; N286-F307 WeakPolarHBondContact ND2-CE1 3.01Å; N286-C312 PolarHBondContact ND2-O 3.23Å
287G80.4Confident80.9Confident76 Ų7678.3 Ų78.378%0.78442%0.415SS*.THydrogen-bonded Turntrans7715.9178.200000114.7M285M285-G287 PolarHBondContact O-N 3.03Å
288A85.8Confident81Confident16 Ų1678.3 Ų78.313%0.13242%0.423CS..PPolyproline II helixtrans-66146.4174.800000113.2C284 M285 N286 T302 C312C284-A288 HydrophobicContact CB-CB 3.68Å; M285-A288 VanDerWaalsContact O-CB 3.29Å; M285-A288 WeakPolarHBondContact O-CB 3.5Å; M285-A288 PolarHBondContact O-N 3.22Å; N286-A288 VanDerWaalsContact C-N 3.33Å; A288-T302 WeakPolarHBondContact CB-O 3.33Å; A288-C312 HydrophobicContact CB-CB 3.71Å; A288-C312 WeakPolarHBondContact CB-SG 3.39Å
289N89.2Confident81.3Confident113 Ų11380.9 Ų80.960%0.60443%0.429SS*.EExtended strand (participates in β ladder)trans-86.6130.5178.9-163.611.2000110.2T302N289-T302 PolarHBondContact N-O 2.9Å; N289-T302 VanDerWaalsContact N-O 3.15Å; N289-T302 PolarHBondContact O-N 2.68Å
290C89.9Confident81.4Confident28 Ų2884.2 Ų84.219%0.18945%0.449CS..EExtended strand (participates in β ladder)trans-101.5128.6-177.8-169.50000110.5C279 C284C279-C290 WeakPolarHBondContact CA-SG 2.97Å; C279-C290 HydrophobicContact CB-CB 3.71Å; C279-C290 WeakPolarHBondContact CB-SG 3.4Å; C279-C290 WeakPolarHBondContact SG-CB 3.36Å; C279-C290 CovalentContact SG-SG 2.04Å; C279-C290 PolarHBondContact SG-SG 3.23Å; C284-C290 WeakPolarHBondContact SG-CB 3.01Å; C284-C290 VanDerWaalsContact SG-SG 3.65Å
291T88.2Confident81.8Confident66 Ų6680.9 Ų80.941%0.40543%0.432SS..EExtended strand (participates in β ladder)trans-118.7133.5171.856.30000110.5C279 Y299 T300C279-T291 PolarHBondContact SG-N 3.26Å; C279-T291 VanDerWaalsContact SG-N 3.45Å; T291-Y299 CarbonylContact O-C 3.6Å; T291-Y299 WeakPolarHBondContact O-CA 3.36Å; T291-T300 PolarHBondContact N-O 3.14Å; T291-T300 PolarHBondContact O-N 3.01Å; T291-T300 PolarHBondContact OG1-O 3.01Å
292N83.9Confident82.3Confident59 Ų5976.8 Ų76.832%0.31643%0.426SS..EExtended strand (participates in β ladder)trans-78.4148.6174.3-61.5-55.7000110M277 P278 C279M277-N292 WeakPolarHBondContact CB-ND2 3.3Å; M277-N292 HydrophobicContact CE-CB 3.78Å; P278-N292 WeakPolarHBondContact CD-OD1 2.98Å; C279-N292 WeakPolarHBondContact CB-OD1 3.3Å; C279-N292 PolarHBondContact N-OD1 3.13Å; C279-N292 PolarHBondContact SG-OD1 3.25Å
293S78Confident82.4Confident34 Ų3470.4 Ų70.424%0.23840%0.404CS..  trans-68.3157.5168.757.80000111.6D295 G296 R297 A298S293-D295 VanDerWaalsContact CB-OD1 3.25Å; S293-D295 WeakPolarHBondContact CB-OD1 2.99Å; S293-D295 PolarHBondContact O-N 2.88Å; S293-D295 PolarHBondContact OG-OD1 3.05Å; S293-G296 PolarHBondContact O-N 3.19Å; S293-R297 PolarHBondContact OG-N 2.76Å; S293-A298 PolarHBondContact N-O 2.72Å; S293-A298 WeakPolarHBondContact OG-CA 3.3Å; S293-A298 WeakPolarHBondContact OG-CB 3.39Å; S293-A298 PolarHBondContact OG-N 3.46Å; S293-A298 PolarHBondContact OG-O 3.35Å; S293-A298 VanDerWaalsContact OG-O 3.12Å
294L69Low82.1Confident194 Ų19472.5 Ų72.5100%1.01642%0.417SS*.THydrogen-bonded Turntrans-57.9-29.6-179.4-80.4152.3000113.7
295D68.3Low81.2Confident104 Ų10480 Ų8056%0.55645%0.45SS*.THydrogen-bonded Turntrans-86.8-4.3177.770.3-21.1000113.6S293 R297S293-D295 VanDerWaalsContact CB-OD1 3.25Å; S293-D295 WeakPolarHBondContact CB-OD1 2.99Å; S293-D295 PolarHBondContact O-N 2.88Å; S293-D295 PolarHBondContact OG-OD1 3.05Å; D295-R297 PolarHBondContact O-N 3.45Å; D295-R297 PolarHBondContact OD1-N 3.12Å
296G67.2Low80.4Confident21 Ų2179.6 Ų79.622%0.21645%0.447CS..SBendtrans69.312.6179.900000115.3S293S293-G296 PolarHBondContact O-N 3.19Å
297R71.6Confident80.3Confident205 Ų20577.8 Ų77.877%0.77444%0.436SS*.SBendtrans-101.2-19.4-177-61.6-176.8-178.7-1662.4114.1S293 D295S293-R297 PolarHBondContact OG-N 2.76Å; D295-R297 PolarHBondContact O-N 3.45Å; D295-R297 PolarHBondContact OD1-N 3.12Å
298A76.8Confident80.3Confident49 Ų4977.3 Ų77.341%0.40542%0.418SS..  trans-128169.5-178.400000111.7S293S293-A298 PolarHBondContact N-O 2.72Å; S293-A298 WeakPolarHBondContact OG-CA 3.3Å; S293-A298 WeakPolarHBondContact OG-CB 3.39Å; S293-A298 PolarHBondContact OG-N 3.46Å; S293-A298 PolarHBondContact OG-O 3.35Å; S293-A298 VanDerWaalsContact OG-O 3.12Å
299Y84.7Confident79.9Confident83 Ų8377.9 Ų77.933%0.32543%0.425SS..EExtended strand (participates in β ladder)trans-136.2156.5171.561.8-75.7000110.2P278 P283 T291 C301P278-Y299 HydrophobicContact CB-CD1 3.68Å; P278-Y299 HydrophobicContact CB-CG 4.15Å; P283-Y299 HydrophobicContact CB-CD2 4.06Å; P283-Y299 HydrophobicContact CB-CE1 4.21Å; P283-Y299 HydrophobicContact CB-CE2 3.51Å; P283-Y299 HydrophobicContact CG-CD1 4.27Å; P283-Y299 HydrophobicContact CG-CD2 3.49Å; P283-Y299 VanDerWaalsContact CG-CD2 3.49Å; P283-Y299 HydrophobicContact CG-CE1 4.28Å; P283-Y299 HydrophobicContact CG-CE2 3.49Å; P283-Y299 VanDerWaalsContact CG-CE2 3.49Å; P283-Y299 HydrophobicContact CG-CG 3.9Å; T291-Y299 CarbonylContact O-C 3.6Å; T291-Y299 WeakPolarHBondContact O-CA 3.36Å; Y299-C301 VanDerWaalsContact CE2-SG 3.58Å
300T87.1Confident79.6Confident88 Ų8877 Ų7754%0.5443%0.427SS..EExtended strand (participates in β ladder)trans-122.4133.2169.3-52.40000108.5T291T291-T300 PolarHBondContact N-O 3.14Å; T291-T300 PolarHBondContact O-N 3.01Å; T291-T300 PolarHBondContact OG1-O 3.01Å
301C90Very high79.5Confident16 Ų1680.1 Ų80.111%0.10844%0.435CS..EExtended strand (participates in β ladder)trans-98.1117173.6-65.80000109.7C284 Y299 C303C284-C301 WeakPolarHBondContact CA-SG 3.05Å; C284-C301 HydrophobicContact CB-CB 3.71Å; C284-C301 WeakPolarHBondContact CB-SG 3.47Å; C284-C301 WeakPolarHBondContact SG-CA 3.2Å; C284-C301 WeakPolarHBondContact SG-CB 3.03Å; C284-C301 CovalentContact SG-SG 2.02Å; C284-C301 PolarHBondContact SG-SG 3.21Å; Y299-C301 VanDerWaalsContact CE2-SG 3.58Å; C301-C303 PolarHBondContact O-N 3.39Å
302T89Confident79.4Confident84 Ų8477 Ų7752%0.51542%0.416SS..EExtended strand (participates in β ladder)trans-86.9101.5173.1-37.20000108.4A288 N289A288-T302 WeakPolarHBondContact CB-O 3.33Å; N289-T302 PolarHBondContact N-O 2.9Å; N289-T302 VanDerWaalsContact N-O 3.15Å; N289-T302 PolarHBondContact O-N 2.68Å
303C84.9Confident79.4Confident45 Ų4577.9 Ų77.930%0.30442%0.419SS..  trans-70.6137.7-174.2-54.60000112.4C301 F307 C312C301-C303 PolarHBondContact O-N 3.39Å; C303-F307 HydrophobicContact CB-CB 4.45Å; C303-F307 VanDerWaalsContact CB-O 3.22Å; C303-F307 WeakPolarHBondContact CB-O 3.49Å; C303-C312 WeakPolarHBondContact CA-SG 3.31Å; C303-C312 HydrophobicContact CB-CB 3.75Å; C303-C312 WeakPolarHBondContact CB-SG 3.4Å; C303-C312 WeakPolarHBondContact SG-CA 3.3Å; C303-C312 WeakPolarHBondContact SG-CB 3.39Å; C303-C312 CovalentContact SG-SG 2.03Å; C303-C312 PolarHBondContact SG-SG 3Å
304P79.9Confident79.5Confident49 Ų4981.8 Ų81.832%0.31843%0.433SS..  trans-61.6163.6169.6-17.331.4000110.2N286 Q306 F307N286-P304 WeakPolarHBondContact O-CG 3.18Å; P304-Q306 PolarHBondContact O-N 2.73Å; P304-F307 HydrophobicContact CB-CD2 4.49Å; P304-F307 PolarHBondContact O-N 3.21Å
305Q70.7Confident79.7Confident177 Ų17778 Ų7883%0.82741%0.41SS*.THydrogen-bonded Turntrans-65.339.6-176-76.8-144.3-7.100115.8R338Q305-R338 VanDerWaalsContact O-CZ 3.28Å; Q305-R338 PolarHBondContact O-NH1 2.74Å; Q305-R338 PolarHBondContact O-NH2 2.88Å
306Q70.2Confident79.8Confident87 Ų8776 Ų7641%0.40740%0.399SS..THydrogen-bonded Turntrans-150.7-6.7175.8-54.6-166-27.600113.3P304 I316P304-Q306 PolarHBondContact O-N 2.73Å; Q306-I316 PolarHBondContact O-N 2.81Å
307F82.1Confident79.9Confident40 Ų4078.4 Ų78.418%0.17541%0.407CS..EExtended strand (participates in β ladder)trans-129.6151.1-168.5-60.2-82.2000112N286 C303 P304 C312 E314 E315 I316N286-F307 HydrophobicContact CB-CD1 3.68Å; N286-F307 HydrophobicContact CB-CD2 3.69Å; N286-F307 HydrophobicContact CB-CE1 3.68Å; N286-F307 HydrophobicContact CB-CE2 3.69Å; N286-F307 HydrophobicContact CB-CG 3.69Å; N286-F307 HydrophobicContact CB-CZ 3.69Å; N286-F307 WeakPolarHBondContact ND2-CD1 3.35Å; N286-F307 VanDerWaalsContact ND2-CE1 3.32Å; N286-F307 WeakPolarHBondContact ND2-CE1 3.01Å; C303-F307 HydrophobicContact CB-CB 4.45Å; C303-F307 VanDerWaalsContact CB-O 3.22Å; C303-F307 WeakPolarHBondContact CB-O 3.49Å; P304-F307 HydrophobicContact CB-CD2 4.49Å; P304-F307 PolarHBondContact O-N 3.21Å; F307-C312 HydrophobicContact CB-CB 4.11Å; F307-E314 CarbonylContact C-O 3.4Å; F307-E314 WeakPolarHBondContact CA-O 3.47Å; F307-E315 HydrophobicContact CD1-CB 4.48Å; F307-E315 HydrophobicContact CE1-CB 4.44Å; F307-E315 HydrophobicContact CE1-CG 4.42Å; F307-I316 WeakPolarHBondContact O-CD1 3.48Å
308T79.1Confident80Confident66 Ų6669.4 Ų69.441%0.40538%0.375SS..EExtended strand (participates in β ladder)trans-138.3-177.7176.6-166.80000109.9C312 E313 E314 I316T308-C312 CarbonylContact O-C 3.45Å; T308-C312 VanDerWaalsContact O-C 3.29Å; T308-C312 WeakPolarHBondContact O-CA 3.43Å; T308-E313 PolarHBondContact O-N 2.93Å; T308-E314 HydrophobicContact CG2-CB 3.84Å; T308-E314 PolarHBondContact N-O 2.61Å; T308-E314 PolarHBondContact O-N 2.79Å; T308-I316 HydrophobicContact CG2-CG1 3.93Å
309G77.5Confident80.2Confident27 Ų2768.2 Ų68.228%0.27836%0.363SS..SBendtrans92.4161.1-171.300000112.3R311 C312G309-R311 PolarHBondContact O-N 2.77Å; G309-R311 VanDerWaalsContact O-N 3.17Å; G309-C312 PolarHBondContact O-N 3.26Å; G309-C312 VanDerWaalsContact O-N 3.08Å
310S83.2Confident80Confident94 Ų9468.5 Ų68.566%0.65738%0.377SS*.THydrogen-bonded Turntrans-63-22.3-174.465.70000114E313S310-E313 PolarHBondContact N-OE2 3.07Å
311R87.6Confident79.5Confident94 Ų9468.8 Ų68.836%0.35538%0.383SS..THydrogen-bonded Turntrans-119.413.3177.2-52.4-179.383.4-149.73.5111.5P283 M285 G309 E313P283-R311 VanDerWaalsContact CA-NH2 3.27Å; P283-R311 PolarHBondContact O-NE 2.06Å; P283-R311 PolarHBondContact O-NH2 2.85Å; M285-R311 PolarHBondContact N-O 2.77Å; G309-R311 PolarHBondContact O-N 2.77Å; G309-R311 VanDerWaalsContact O-N 3.17Å; R311-E313 WeakPolarHBondContact CA-OE2 3.23Å; R311-E313 WeakPolarHBondContact CB-OE2 3.46Å; R311-E313 PolarHBondContact N-OE2 3.15Å; R311-E313 PolarHBondContact O-N 3.21Å
312C86Confident78.9Confident0 Ų072.6 Ų72.60%041%0.409CS..SBendtrans58.432.2-175.4-45.90000113.6N286 A288 C303 F307 T308 G309N286-C312 PolarHBondContact ND2-O 3.23Å; A288-C312 HydrophobicContact CB-CB 3.71Å; A288-C312 WeakPolarHBondContact CB-SG 3.39Å; C303-C312 WeakPolarHBondContact CA-SG 3.31Å; C303-C312 HydrophobicContact CB-CB 3.75Å; C303-C312 WeakPolarHBondContact CB-SG 3.4Å; C303-C312 WeakPolarHBondContact SG-CA 3.3Å; C303-C312 WeakPolarHBondContact SG-CB 3.39Å; C303-C312 CovalentContact SG-SG 2.03Å; C303-C312 PolarHBondContact SG-SG 3Å; F307-C312 HydrophobicContact CB-CB 4.11Å; T308-C312 CarbonylContact O-C 3.45Å; T308-C312 VanDerWaalsContact O-C 3.29Å; T308-C312 WeakPolarHBondContact O-CA 3.43Å; G309-C312 PolarHBondContact O-N 3.26Å; G309-C312 VanDerWaalsContact O-N 3.08Å
313E85.3Confident78.8Confident79 Ų7969.6 Ų69.637%0.36939%0.392SS..  trans-82.2-21-175.566.9-85-140.700113.4M285 T308 S310 R311M285-E313 HydrophobicContact SD-CB 3.78Å; T308-E313 PolarHBondContact O-N 2.93Å; S310-E313 PolarHBondContact N-OE2 3.07Å; R311-E313 WeakPolarHBondContact CA-OE2 3.23Å; R311-E313 WeakPolarHBondContact CB-OE2 3.46Å; R311-E313 PolarHBondContact N-OE2 3.15Å; R311-E313 PolarHBondContact O-N 3.21Å
314E79.3Confident78.9Confident116 Ų11668.4 Ų68.454%0.54238%0.383SS..EExtended strand (participates in β ladder)trans-99.6134-177.1-55.5-171.7162.100110.7F307 T308F307-E314 CarbonylContact C-O 3.4Å; F307-E314 WeakPolarHBondContact CA-O 3.47Å; T308-E314 HydrophobicContact CG2-CB 3.84Å; T308-E314 PolarHBondContact N-O 2.61Å; T308-E314 PolarHBondContact O-N 2.79Å
315E72.5Confident79.1Confident115 Ų11568.4 Ų68.454%0.53739%0.385SS..EExtended strand (participates in β ladder)trans-78.1126.2172.2-166.6-171.5-144.800109.3F307 N317 K332F307-E315 HydrophobicContact CD1-CB 4.48Å; F307-E315 HydrophobicContact CE1-CB 4.44Å; F307-E315 HydrophobicContact CE1-CG 4.42Å; E315-N317 PolarHBondContact O-N 2.86Å; E315-K332 IonicContact OE2-NZ 2.7Å; E315-K332 PolarHBondContact OE2-NZ 2.03Å
316I70.5Confident79.5Confident61 Ų6163.6 Ų63.631%0.31337%0.365SS..  trans-63.5113.9176.5-65.9171.3000107.8Q306 F307 T308 P318Q306-I316 PolarHBondContact O-N 2.81Å; F307-I316 WeakPolarHBondContact O-CD1 3.48Å; T308-I316 HydrophobicContact CG2-CG1 3.93Å; I316-P318 WeakPolarHBondContact O-CD 3.18Å; I316-P318 VanDerWaalsContact O-N 3.17Å
317N70.5Confident79.7Confident72 Ų7268.2 Ų68.239%0.38539%0.388SS..  trans-68109.1168.1-177.5-1.3000108.3E315 C319 S320E315-N317 PolarHBondContact O-N 2.86Å; N317-C319 PolarHBondContact O-N 2.04Å; N317-C319 WeakPolarHBondContact OD1-CB 3.38Å; N317-C319 PolarHBondContact OD1-N 3.26Å; N317-C319 VanDerWaalsContact OD1-N 3.09Å; N317-S320 WeakPolarHBondContact O-CB 3.38Å; N317-S320 PolarHBondContact O-N 3.39Å; N317-S320 PolarHBondContact O-OG 3.2Å
318P72.5Confident79.7Confident16 Ų1667 Ų6710%0.10439%0.385CS..THydrogen-bonded Turntrans-63.9-14.6-17728.1-34.4000112.6I316 P323 K332 R338 Y339I316-P318 WeakPolarHBondContact O-CD 3.18Å; I316-P318 VanDerWaalsContact O-N 3.17Å; P318-P323 WeakPolarHBondContact O-CG 3.22Å; P318-K332 HydrophobicContact CG-CG 4.33Å; P318-R338 HydrophobicContact CB-CB 4.37Å; P318-R338 HydrophobicContact CG-CB 4.08Å; P318-R338 WeakPolarHBondContact CG-O 3Å; P318-Y339 HydrophobicContact CB-CD1 4.11Å
319C82.1Confident80Confident24 Ų2467.8 Ų67.816%0.16239%0.39CS..THydrogen-bonded Turntrans-84.2-8.3174.6-62.30000114.5N317 S321 S322 C330N317-C319 PolarHBondContact O-N 2.04Å; N317-C319 WeakPolarHBondContact OD1-CB 3.38Å; N317-C319 PolarHBondContact OD1-N 3.26Å; N317-C319 VanDerWaalsContact OD1-N 3.09Å; C319-S321 VanDerWaalsContact C-N 3.32Å; C319-S321 PolarHBondContact O-N 3.37Å; C319-S322 PolarHBondContact O-N 3.18Å; C319-S322 VanDerWaalsContact O-N 3.13Å; C319-C330 WeakPolarHBondContact CA-SG 3.33Å; C319-C330 HydrophobicContact CB-CB 3.66Å; C319-C330 WeakPolarHBondContact CB-SG 3.18Å; C319-C330 WeakPolarHBondContact SG-CB 3.36Å; C319-C330 CovalentContact SG-SG 2.04Å; C319-C330 PolarHBondContact SG-SG 2.7Å
320S79.2Confident80.5Confident89 Ų8968 Ų6862%0.62239%0.387SS*.THydrogen-bonded Turntrans-69.8-27.7-176.864.10000113.5N317 S322N317-S320 WeakPolarHBondContact O-CB 3.38Å; N317-S320 PolarHBondContact O-N 3.39Å; N317-S320 PolarHBondContact O-OG 3.2Å; S320-S322 PolarHBondContact O-N 3.06Å
321S77.2Confident80.6Confident93 Ų9366.2 Ų66.265%0.6537%0.372SS*.THydrogen-bonded Turntrans-76.92.6173.255.10000113.5C319C319-S321 VanDerWaalsContact C-N 3.32Å; C319-S321 PolarHBondContact O-N 3.37Å
322S78.5Confident80.3Confident96 Ų9667.3 Ų67.367%0.67138%0.379SS*.  trans50.356.3-174.1-55.40000112.7C319 S320 C324C319-S322 PolarHBondContact O-N 3.18Å; C319-S322 VanDerWaalsContact O-N 3.13Å; S320-S322 PolarHBondContact O-N 3.06Å; S322-C324 PolarHBondContact O-N 3.31Å; S322-C324 VanDerWaalsContact O-N 3.13Å
323P85.3Confident79.8Confident22 Ų2268.6 Ų68.614%0.14339%0.39CS..  trans-68.7-11.3-174.230.7-37.5000113.8P318 Y339 H351P318-P323 WeakPolarHBondContact O-CG 3.22Å; P323-Y339 HydrophobicContact CB-CD2 4.26Å; P323-Y339 HydrophobicContact CB-CE1 4.44Å; P323-Y339 HydrophobicContact CB-CE2 3.89Å; P323-Y339 HydrophobicContact CG-CD1 4.44Å; P323-Y339 HydrophobicContact CG-CD2 3.82Å; P323-Y339 HydrophobicContact CG-CE2 3.99Å; P323-Y339 HydrophobicContact CG-CG 4.11Å; P323-H351 WeakPolarHBondContact O-CB 3.34Å; P323-H351 PolarHBondContact O-ND1 2.76Å
324C88.1Confident79.3Confident19 Ų1973.5 Ų73.513%0.12842%0.418CS..  trans-100127.2-177-54.80000110.2S322 S328 C330 C341S322-C324 PolarHBondContact O-N 3.31Å; S322-C324 VanDerWaalsContact O-N 3.13Å; C324-S328 VanDerWaalsContact CB-OG 3.26Å; C324-S328 WeakPolarHBondContact CB-OG 3.04Å; C324-C330 HydrophobicContact CB-CB 4.39Å; C324-C330 WeakPolarHBondContact SG-CB 3.19Å; C324-C341 WeakPolarHBondContact CA-SG 3.29Å; C324-C341 HydrophobicContact CB-CB 3.72Å; C324-C341 WeakPolarHBondContact CB-SG 3.11Å; C324-C341 WeakPolarHBondContact SG-CA 3.31Å; C324-C341 WeakPolarHBondContact SG-CB 3.17Å; C324-C341 CovalentContact SG-SG 2.02Å; C324-C341 PolarHBondContact SG-SG 2.75Å
325S84.6Confident78.9Confident50 Ų5071.3 Ų71.335%0.3541%0.413SS..  trans-84.7173.3-179.6-63.50000112.1M327 S328 H351S325-M327 VanDerWaalsContact C-N 3.31Å; S325-M327 PolarHBondContact O-N 3.41Å; S325-M327 VanDerWaalsContact O-N 3.15Å; S325-S328 WeakPolarHBondContact O-CB 3.23Å; S325-S328 PolarHBondContact O-N 3.06Å; S325-S328 VanDerWaalsContact O-N 3.07Å; S325-S328 PolarHBondContact O-OG 3.39Å; S325-H351 WeakPolarHBondContact CB-O 3.26Å; S325-H351 PolarHBondContact N-O 2.03Å
326N78.6Confident78.9Confident76 Ų7674 Ų7441%0.40643%0.431SS..THydrogen-bonded Turntrans53.938.4168.4-60.3-41.8000115.4S328 F347 C352N326-S328 PolarHBondContact O-N 3.44Å; N326-S328 VanDerWaalsContact O-N 3.12Å; N326-F347 HydrophobicContact CB-CD1 4.01Å; N326-F347 HydrophobicContact CB-CD2 4.22Å; N326-F347 HydrophobicContact CB-CE1 3.9Å; N326-F347 HydrophobicContact CB-CE2 4.11Å; N326-F347 HydrophobicContact CB-CG 4.17Å; N326-F347 HydrophobicContact CB-CZ 3.95Å; N326-F347 VanDerWaalsContact CG-CE1 3.47Å; N326-F347 WeakPolarHBondContact ND2-CD1 3.31Å; N326-F347 VanDerWaalsContact ND2-CE1 3.26Å; N326-F347 WeakPolarHBondContact ND2-CE1 3.29Å; N326-C352 PolarHBondContact ND2-O 3.35Å
327M74Confident78.9Confident183 Ų18374.8 Ų74.890%0.90144%0.436SS*.THydrogen-bonded Turntrans60.618179.9-54.1176.565.200114.4S325S325-M327 VanDerWaalsContact C-N 3.31Å; S325-M327 PolarHBondContact O-N 3.41Å; S325-M327 VanDerWaalsContact O-N 3.15Å
328S81.5Confident79.2Confident14 Ų1474.7 Ų74.710%0.09843%0.43CS..PPolyproline II helixtrans-70.3149.8176.958.10000112.2C324 S325 N326 I342 C352C324-S328 VanDerWaalsContact CB-OG 3.26Å; C324-S328 WeakPolarHBondContact CB-OG 3.04Å; S325-S328 WeakPolarHBondContact O-CB 3.23Å; S325-S328 PolarHBondContact O-N 3.06Å; S325-S328 VanDerWaalsContact O-N 3.07Å; S325-S328 PolarHBondContact O-OG 3.39Å; N326-S328 PolarHBondContact O-N 3.44Å; N326-S328 VanDerWaalsContact O-N 3.12Å; S328-I342 VanDerWaalsContact CB-O 3.29Å; S328-I342 WeakPolarHBondContact CB-O 3.16Å; S328-C352 VanDerWaalsContact OG-CB 3.31Å; S328-C352 WeakPolarHBondContact OG-CB 3.21Å
329T86.2Confident79.7Confident84 Ų8475.4 Ų75.452%0.51543%0.431SS..EExtended strand (participates in β ladder)trans-85119.6-174.7-60.10000110.6V331 I342T329-V331 HydrophobicContact CG2-CG1 4.23Å; T329-I342 PolarHBondContact N-O 3.11Å; T329-I342 PolarHBondContact O-N 2.79Å
330C87.6Confident79.8Confident32 Ų3280.4 Ų80.422%0.21645%0.45CS..EExtended strand (participates in β ladder)trans-82128.2171-1730000110.8C319 C324C319-C330 WeakPolarHBondContact CA-SG 3.33Å; C319-C330 HydrophobicContact CB-CB 3.66Å; C319-C330 WeakPolarHBondContact CB-SG 3.18Å; C319-C330 WeakPolarHBondContact SG-CB 3.36Å; C319-C330 CovalentContact SG-SG 2.04Å; C319-C330 PolarHBondContact SG-SG 2.7Å; C324-C330 HydrophobicContact CB-CB 4.39Å; C324-C330 WeakPolarHBondContact SG-CB 3.19Å
331V85.5Confident80.3Confident56 Ų5676.8 Ų76.834%0.33943%0.425SS..EExtended strand (participates in β ladder)trans-122.8143.4170.8-63.20000110.4T329 A333 Y339 K340 I342T329-V331 HydrophobicContact CG2-CG1 4.23Å; V331-A333 PolarHBondContact O-N 3.3Å; V331-Y339 CarbonylContact O-C 3.59Å; V331-Y339 WeakPolarHBondContact O-CA 3.22Å; V331-K340 HydrophobicContact CG2-CB 4.17Å; V331-K340 WeakPolarHBondContact CG2-O 3.33Å; V331-K340 PolarHBondContact N-O 3.4Å; V331-K340 PolarHBondContact O-N 3.31Å; V331-I342 HydrophobicContact CG1-CD1 3.93Å; V331-I342 HydrophobicContact CG2-CD1 4.15Å; V331-I342 HydrophobicContact CG2-CG1 4.31Å
332K80.6Confident80.8Confident117 Ų11776.8 Ų76.851%0.50942%0.416SS..EExtended strand (participates in β ladder)trans-59.2127.7166.3-72.4-171.1175.6-171.50108E315 P318E315-K332 IonicContact OE2-NZ 2.7Å; E315-K332 PolarHBondContact OE2-NZ 2.03Å; P318-K332 HydrophobicContact CG-CG 4.33Å
333A76.5Confident81Confident27 Ų2774.4 Ų74.422%0.22340%0.399CS..  trans-131.7148.2-178.600000110.2V331 T335 R338 K340V331-A333 PolarHBondContact O-N 3.3Å; A333-T335 HydrophobicContact CB-CG2 4.29Å; A333-T335 PolarHBondContact O-N 2.85Å; A333-R338 PolarHBondContact N-O 3.13Å; A333-R338 CarbonylContact O-C 3.54Å; A333-R338 VanDerWaalsContact O-C 3.31Å; A333-R338 WeakPolarHBondContact O-CA 3.22Å; A333-K340 HydrophobicContact CB-CB 3.59Å
334N73.9Confident80.8Confident181 Ų18178.7 Ų78.797%0.96842%0.417SS*.SBendtrans-8461.6178.1-152.111.3000110.2
335T70.7Confident80.2Confident70 Ų7084.8 Ų84.843%0.42944%0.441SS..SBendtrans-122.4164.3178.555.10000109.5A333 D337 R338 Y339A333-T335 HydrophobicContact CB-CG2 4.29Å; A333-T335 PolarHBondContact O-N 2.85Å; T335-D337 PolarHBondContact O-N 3.34Å; T335-D337 VanDerWaalsContact O-N 3.1Å; T335-R338 PolarHBondContact O-N 2.78Å; T335-Y339 PolarHBondContact OG1-O 2.02Å
336D72.9Confident79.6Confident172 Ų17284.9 Ų84.992%0.9244%0.438SS*.THydrogen-bonded Turntrans-54.1-32.2178.4-73.4-22.7000112.8
337D70.1Confident79.8Confident77 Ų7783.5 Ų83.541%0.41243%0.429SS..THydrogen-bonded Turntrans-84.2-7177.6-64.2-66.2000114.8T335 Y339 K350T335-D337 PolarHBondContact O-N 3.34Å; T335-D337 VanDerWaalsContact O-N 3.1Å; D337-Y339 HydrophobicContact CB-CD1 4.34Å; D337-Y339 HydrophobicContact CB-CE1 4Å; D337-Y339 WeakPolarHBondContact O-CD1 3.39Å; D337-Y339 PolarHBondContact O-N 2.04Å; D337-K350 VanDerWaalsContact CG-CE 3.41Å; D337-K350 IonicContact OD1-NZ 2.7Å; D337-K350 PolarHBondContact OD1-NZ 2.76Å; D337-K350 WeakPolarHBondContact OD2-CE 3.26Å; D337-K350 IonicContact OD2-NZ 3.61Å; D337-K350 PolarHBondContact OD2-NZ 2.77Å
338R76.9Confident80.1Confident70 Ų7078 Ų7826%0.26441%0.405SS..SBendtrans61.1-6.1-178-55.2-162.4-61.2-89.311.5118.3Q305 P318 A333 T335Q305-R338 VanDerWaalsContact O-CZ 3.28Å; Q305-R338 PolarHBondContact O-NH1 2.74Å; Q305-R338 PolarHBondContact O-NH2 2.88Å; P318-R338 HydrophobicContact CB-CB 4.37Å; P318-R338 HydrophobicContact CG-CB 4.08Å; P318-R338 WeakPolarHBondContact CG-O 3Å; A333-R338 PolarHBondContact N-O 3.13Å; A333-R338 CarbonylContact O-C 3.54Å; A333-R338 VanDerWaalsContact O-C 3.31Å; A333-R338 WeakPolarHBondContact O-CA 3.22Å; T335-R338 PolarHBondContact O-N 2.78Å
339Y83.4Confident79.9Confident31 Ų3178.4 Ų78.412%0.12241%0.412CS..EExtended strand (participates in β ladder)trans-127.4160.6170.970.1-81.9000111.4P318 P323 V331 T335 D337 K350 H351P318-Y339 HydrophobicContact CB-CD1 4.11Å; P323-Y339 HydrophobicContact CB-CD2 4.26Å; P323-Y339 HydrophobicContact CB-CE1 4.44Å; P323-Y339 HydrophobicContact CB-CE2 3.89Å; P323-Y339 HydrophobicContact CG-CD1 4.44Å; P323-Y339 HydrophobicContact CG-CD2 3.82Å; P323-Y339 HydrophobicContact CG-CE2 3.99Å; P323-Y339 HydrophobicContact CG-CG 4.11Å; V331-Y339 CarbonylContact O-C 3.59Å; V331-Y339 WeakPolarHBondContact O-CA 3.22Å; T335-Y339 PolarHBondContact OG1-O 2.02Å; D337-Y339 HydrophobicContact CB-CD1 4.34Å; D337-Y339 HydrophobicContact CB-CE1 4Å; D337-Y339 WeakPolarHBondContact O-CD1 3.39Å; D337-Y339 PolarHBondContact O-N 2.04Å; Y339-K350 WeakPolarHBondContact OH-CE 3.23Å; Y339-H351 AromaticContact CZ-CE1 3.84Å; Y339-H351 PolarHBondContact OH-CE1 2.91Å; Y339-H351 PolarHBondContact OH-ND1 2.86Å
340K85.2Confident79.8Confident130 Ų13079.5 Ų79.557%0.56541%0.409SS*.EExtended strand (participates in β ladder)trans-136.4129.7169.3-177.3177.8-179.2-179.50108.9V331 A333V331-K340 HydrophobicContact CG2-CB 4.17Å; V331-K340 WeakPolarHBondContact CG2-O 3.33Å; V331-K340 PolarHBondContact N-O 3.4Å; V331-K340 PolarHBondContact O-N 3.31Å; A333-K340 HydrophobicContact CB-CB 3.59Å
341C89Confident79.9Confident13 Ų1380.9 Ų80.99%0.08841%0.413CS..EExtended strand (participates in β ladder)trans-86.1126.6171.4-56.50000109.4C324 K350 C352C324-C341 WeakPolarHBondContact CA-SG 3.29Å; C324-C341 HydrophobicContact CB-CB 3.72Å; C324-C341 WeakPolarHBondContact CB-SG 3.11Å; C324-C341 WeakPolarHBondContact SG-CA 3.31Å; C324-C341 WeakPolarHBondContact SG-CB 3.17Å; C324-C341 CovalentContact SG-SG 2.02Å; C324-C341 PolarHBondContact SG-SG 2.75Å; C341-K350 PolarHBondContact SG-O 3.47Å; C341-K350 VanDerWaalsContact SG-O 3.4Å; C341-C352 WeakPolarHBondContact CB-SG 3.44Å
342I87.1Confident79.9Confident93 Ų9378.2 Ų78.248%0.47740%0.397SS..EExtended strand (participates in β ladder)trans-92.9101.8171.9-56.8175.4000106.7S328 T329 V331S328-I342 VanDerWaalsContact CB-O 3.29Å; S328-I342 WeakPolarHBondContact CB-O 3.16Å; T329-I342 PolarHBondContact N-O 3.11Å; T329-I342 PolarHBondContact O-N 2.79Å; V331-I342 HydrophobicContact CG1-CD1 3.93Å; V331-I342 HydrophobicContact CG2-CD1 4.15Å; V331-I342 HydrophobicContact CG2-CG1 4.31Å
343C83.9Confident80.2Confident46 Ų4676.6 Ų76.631%0.31139%0.394SS..PPolyproline II helixtrans-70.5133.5-174.9-52.90000111.9F347 C352C343-F347 HydrophobicContact CB-CB 4.28Å; C343-F347 WeakPolarHBondContact CB-O 3.39Å; C343-C352 WeakPolarHBondContact CA-SG 3.37Å; C343-C352 HydrophobicContact CB-CB 3.75Å; C343-C352 WeakPolarHBondContact CB-SG 3.4Å; C343-C352 PolarHBondContact N-SG 3.05Å; C343-C352 VanDerWaalsContact N-SG 3.39Å; C343-C352 VanDerWaalsContact SG-CA 3.53Å; C343-C352 WeakPolarHBondContact SG-CB 3.47Å; C343-C352 CovalentContact SG-SG 2.04Å; C343-C352 PolarHBondContact SG-SG 2.81Å
344E79.8Confident80.3Confident111 Ų11180.6 Ų80.652%0.51941%0.407SS..PPolyproline II helixtrans-58.6158.5164.5-84.2-78.3167.600110.2L346 F347E344-L346 PolarHBondContact O-N 2.99Å; E344-F347 HydrophobicContact CB-CD2 4.21Å; E344-F347 PolarHBondContact O-N 3.27Å
345K75Confident80.3Confident147 Ų14779.2 Ų79.264%0.63940%0.395SS*.THydrogen-bonded Turntrans-60.3139179.5-56.3-179178178.40109.4Y377K345-Y377 HydrophobicContact CB-CE1 3.51Å; K345-Y377 HydrophobicContact CD-CE1 4.04Å; K345-Y377 HydrophobicContact CD-CE2 4.33Å; K345-Y377 WeakPolarHBondContact CD-OH 3.36Å; K345-Y377 HydrophobicContact CG-CE1 4.36Å
346L72.9Confident80.4Confident53 Ų5379.6 Ų79.628%0.27739%0.394SS..THydrogen-bonded Turntrans84-1.5-172.5-53.5167.8000116.9E344 I356 L358 Y377E344-L346 PolarHBondContact O-N 2.99Å; L346-I356 PolarHBondContact O-N 3.31Å; L346-L358 HydrophobicContact CD2-CD1 4.27Å; L346-Y377 HydrophobicContact CD2-CD1 3.66Å; L346-Y377 HydrophobicContact CD2-CE1 3.89Å; L346-Y377 HydrophobicContact CG-CD1 4.15Å; L346-Y377 HydrophobicContact CG-CE1 3.85Å
347F82.6Confident80.4Confident47 Ų4776.3 Ų76.321%0.20638%0.376CS..EExtended strand (participates in β ladder)trans-117.1150.1176.2-59.9-82.2000112.8N326 C343 E344 C352 Q354 E355N326-F347 HydrophobicContact CB-CD1 4.01Å; N326-F347 HydrophobicContact CB-CD2 4.22Å; N326-F347 HydrophobicContact CB-CE1 3.9Å; N326-F347 HydrophobicContact CB-CE2 4.11Å; N326-F347 HydrophobicContact CB-CG 4.17Å; N326-F347 HydrophobicContact CB-CZ 3.95Å; N326-F347 VanDerWaalsContact CG-CE1 3.47Å; N326-F347 WeakPolarHBondContact ND2-CD1 3.31Å; N326-F347 VanDerWaalsContact ND2-CE1 3.26Å; N326-F347 WeakPolarHBondContact ND2-CE1 3.29Å; C343-F347 HydrophobicContact CB-CB 4.28Å; C343-F347 WeakPolarHBondContact CB-O 3.39Å; E344-F347 HydrophobicContact CB-CD2 4.21Å; E344-F347 PolarHBondContact O-N 3.27Å; F347-C352 HydrophobicContact CB-CB 4.33Å; F347-Q354 CarbonylContact C-O 3.52Å; F347-Q354 WeakPolarHBondContact CA-O 3.07Å; F347-E355 HydrophobicContact CD1-CG 3.93Å; F347-E355 HydrophobicContact CE1-CG 3.57Å; F347-E355 HydrophobicContact CZ-CG 4.49Å
348T79.9Confident80.9Confident66 Ų6674.4 Ų74.441%0.40537%0.366SS..EExtended strand (participates in β ladder)trans-144-176178.6-167.70000109.9C352 D353 Q354 I356T348-C352 CarbonylContact O-C 3.55Å; T348-C352 VanDerWaalsContact O-CA 3.23Å; T348-C352 WeakPolarHBondContact O-CA 3.42Å; T348-D353 PolarHBondContact O-N 3.4Å; T348-Q354 HydrophobicContact CG2-CB 3.73Å; T348-Q354 PolarHBondContact N-O 2.9Å; T348-Q354 WeakPolarHBondContact O-CB 3.02Å; T348-Q354 PolarHBondContact O-N 3.44Å; T348-I356 HydrophobicContact CG2-CG1 4.04Å
349G78.6Confident81.2Confident24 Ų2472 Ų7225%0.24736%0.36CS..SBendtrans89.1163.3-173.500000112.5H351 C352G349-H351 PolarHBondContact O-N 3.46Å; G349-C352 PolarHBondContact O-N 2.02Å
350K84.7Confident81Confident106 Ų10674.1 Ų74.146%0.46138%0.384SS..THydrogen-bonded Turntrans-61.1-31.6-176.9178.1174.3167.2175.50112.7D337 Y339 C341D337-K350 VanDerWaalsContact CG-CE 3.41Å; D337-K350 IonicContact OD1-NZ 2.7Å; D337-K350 PolarHBondContact OD1-NZ 2.76Å; D337-K350 WeakPolarHBondContact OD2-CE 3.26Å; D337-K350 IonicContact OD2-NZ 3.61Å; D337-K350 PolarHBondContact OD2-NZ 2.77Å; Y339-K350 WeakPolarHBondContact OH-CE 3.23Å; C341-K350 PolarHBondContact SG-O 3.47Å; C341-K350 VanDerWaalsContact SG-O 3.4Å
351H87.9Confident80.4Confident62 Ų6275.1 Ų75.129%0.28740%0.395SS..THydrogen-bonded Turntrans-107.39.6-179.6-61-81.3000112.6P323 S325 Y339 G349 D353P323-H351 WeakPolarHBondContact O-CB 3.34Å; P323-H351 PolarHBondContact O-ND1 2.76Å; S325-H351 WeakPolarHBondContact CB-O 3.26Å; S325-H351 PolarHBondContact N-O 2.03Å; Y339-H351 AromaticContact CZ-CE1 3.84Å; Y339-H351 PolarHBondContact OH-CE1 2.91Å; Y339-H351 PolarHBondContact OH-ND1 2.86Å; G349-H351 PolarHBondContact O-N 3.46Å; H351-D353 HydrophobicContact CB-CB 4.26Å; H351-D353 PolarHBondContact O-N 3.21Å
352C86.9Confident80Confident0 Ų077.9 Ų77.90%041%0.406CS..SBendtrans53.931.4-173-510000113.4N326 S328 C341 C343 F347 T348 G349N326-C352 PolarHBondContact ND2-O 3.35Å; S328-C352 VanDerWaalsContact OG-CB 3.31Å; S328-C352 WeakPolarHBondContact OG-CB 3.21Å; C341-C352 WeakPolarHBondContact CB-SG 3.44Å; C343-C352 WeakPolarHBondContact CA-SG 3.37Å; C343-C352 HydrophobicContact CB-CB 3.75Å; C343-C352 WeakPolarHBondContact CB-SG 3.4Å; C343-C352 PolarHBondContact N-SG 3.05Å; C343-C352 VanDerWaalsContact N-SG 3.39Å; C343-C352 VanDerWaalsContact SG-CA 3.53Å; C343-C352 WeakPolarHBondContact SG-CB 3.47Å; C343-C352 CovalentContact SG-SG 2.04Å; C343-C352 PolarHBondContact SG-SG 2.81Å; F347-C352 HydrophobicContact CB-CB 4.33Å; T348-C352 CarbonylContact O-C 3.55Å; T348-C352 VanDerWaalsContact O-CA 3.23Å; T348-C352 WeakPolarHBondContact O-CA 3.42Å; G349-C352 PolarHBondContact O-N 2.02Å
353D85.8Confident79.9Confident83 Ų8376.7 Ų76.744%0.44441%0.406SS..  trans-93.3-11.4-176.958.3-41.2000112.9T348 H351T348-D353 PolarHBondContact O-N 3.4Å; H351-D353 HydrophobicContact CB-CB 4.26Å; H351-D353 PolarHBondContact O-N 3.21Å
354Q79.9Confident80.2Confident110 Ų11075.3 Ų75.351%0.51440%0.397SS..EExtended strand (participates in β ladder)trans-100.5123.3179.7-58.1178.6-15.600109.4F347 T348F347-Q354 CarbonylContact C-O 3.52Å; F347-Q354 WeakPolarHBondContact CA-O 3.07Å; T348-Q354 HydrophobicContact CG2-CB 3.73Å; T348-Q354 PolarHBondContact N-O 2.9Å; T348-Q354 WeakPolarHBondContact O-CB 3.02Å; T348-Q354 PolarHBondContact O-N 3.44Å
355E74.1Confident80.4Confident152 Ų15271.5 Ų71.571%0.7139%0.385SS*.EExtended strand (participates in β ladder)trans-68.6139.7166.4-75.8-177.4171.500109.8F347 D357F347-E355 HydrophobicContact CD1-CG 3.93Å; F347-E355 HydrophobicContact CE1-CG 3.57Å; F347-E355 HydrophobicContact CZ-CG 4.49Å; E355-D357 PolarHBondContact O-N 3.29Å; E355-D357 VanDerWaalsContact O-N 3.09Å
356I71.5Confident80.7Confident79 Ų7967.3 Ų67.341%0.40537%0.37SS..  trans-68.7108.2172.3-63.6173.9000107.4L346 T348 L358L346-I356 PolarHBondContact O-N 3.31Å; T348-I356 HydrophobicContact CG2-CG1 4.04Å; I356-L358 HydrophobicContact CG2-CD2 4.21Å; I356-L358 PolarHBondContact O-N 3.48Å
357D74Confident81.1Confident103 Ų10372.3 Ų72.355%0.55140%0.396SS*.  trans-70.195.4169.6-179.32.8000109.4E355 C359 A360E355-D357 PolarHBondContact O-N 3.29Å; E355-D357 VanDerWaalsContact O-N 3.09Å; D357-C359 PolarHBondContact O-N 2.73Å; D357-C359 WeakPolarHBondContact OD1-CA 3.48Å; D357-C359 WeakPolarHBondContact OD1-CB 3Å; D357-C359 PolarHBondContact OD1-N 3.47Å; D357-A360 HydrophobicContact CB-CB 3.89Å; D357-A360 WeakPolarHBondContact O-CB 3.26Å; D357-A360 PolarHBondContact O-N 2.8Å; D357-A360 PolarHBondContact OD1-N 3.17Å
358L79.4Confident81.2Confident36 Ų3670.4 Ų70.419%0.18839%0.389CS..THydrogen-bonded Turntrans-60-13.5176.9-64.4168.6000112.7L346 I356 P372 Y379L346-L358 HydrophobicContact CD2-CD1 4.27Å; I356-L358 HydrophobicContact CG2-CD2 4.21Å; I356-L358 PolarHBondContact O-N 3.48Å; L358-P372 HydrophobicContact CB-CB 4.04Å; L358-P372 HydrophobicContact CD1-CB 3.96Å; L358-Y379 VanDerWaalsContact O-CD1 3.3Å; L358-Y379 WeakPolarHBondContact O-CD1 3.03Å
359C83.2Confident81.6Confident21 Ų2171.6 Ų71.614%0.14240%0.397CS..THydrogen-bonded Turntrans-104-2.4177.1-75.20000114D357 N361 H362 C370D357-C359 PolarHBondContact O-N 2.73Å; D357-C359 WeakPolarHBondContact OD1-CA 3.48Å; D357-C359 WeakPolarHBondContact OD1-CB 3Å; D357-C359 PolarHBondContact OD1-N 3.47Å; C359-N361 PolarHBondContact O-N 3.42Å; C359-N361 VanDerWaalsContact O-N 3.08Å; C359-H362 PolarHBondContact O-CD2 3.3Å; C359-H362 PolarHBondContact O-N 2.04Å; C359-C370 WeakPolarHBondContact CA-SG 3.02Å; C359-C370 HydrophobicContact CB-CB 3.75Å; C359-C370 WeakPolarHBondContact CB-SG 3.4Å; C359-C370 WeakPolarHBondContact SG-CB 3.4Å; C359-C370 CovalentContact SG-SG 2.04Å; C359-C370 PolarHBondContact SG-SG 3.01Å
360A79.1Confident82.1Confident75 Ų7571.3 Ų71.362%0.6239%0.391SS*.THydrogen-bonded Turntrans-61.6-23.3-176.100000114.6D357D357-A360 HydrophobicContact CB-CB 3.89Å; D357-A360 WeakPolarHBondContact O-CB 3.26Å; D357-A360 PolarHBondContact O-N 2.8Å; D357-A360 PolarHBondContact OD1-N 3.17Å
361N72.4Confident82.2Confident151 Ų15169.5 Ų69.581%0.80738%0.384SS*.THydrogen-bonded Turntrans-139.347.1178.1-156.711.9000111.8C359C359-N361 PolarHBondContact O-N 3.42Å; C359-N361 VanDerWaalsContact O-N 3.08Å
362H81.2Confident81.9Confident70 Ų7069.7 Ų69.732%0.32439%0.391SS..  trans-71.1148.1179.36865.4000112.1C359 C364 C370 Y379C359-H362 PolarHBondContact O-CD2 3.3Å; C359-H362 PolarHBondContact O-N 2.04Å; H362-C364 WeakPolarHBondContact ND1-CB 3.18Å; H362-C364 PolarHBondContact ND1-N 3.13Å; H362-C370 HydrophobicContact CB-CB 3.94Å; H362-C370 WeakPolarHBondContact CD2-CB 3.17Å; H362-Y379 HydrophobicContact CB-CD2 3.81Å; H362-Y379 HydrophobicContact CB-CE1 4.35Å; H362-Y379 HydrophobicContact CB-CE2 3.53Å; H362-Y379 HydrophobicContact CB-CG 4.36Å
363S86.3Confident81.4Confident68 Ų6871.2 Ų71.248%0.47640%0.401SS..  trans-9619.8175.5-57.40000113.7A365 Y379S363-A365 PolarHBondContact O-N 3.43Å; S363-Y379 PolarHBondContact N-OH 2.8Å
364C88.4Confident80.6Confident17 Ų1771 Ų7112%0.11541%0.405CS..  trans-62.3120.2174.6-53.80000110.6H362 A368 C381H362-C364 WeakPolarHBondContact ND1-CB 3.18Å; H362-C364 PolarHBondContact ND1-N 3.13Å; C364-A368 HydrophobicContact CB-CB 4.03Å; C364-C381 WeakPolarHBondContact CA-SG 3.31Å; C364-C381 HydrophobicContact CB-CB 3.71Å; C364-C381 WeakPolarHBondContact CB-SG 3.01Å; C364-C381 VanDerWaalsContact SG-CA 3.52Å; C364-C381 WeakPolarHBondContact SG-CB 3.37Å; C364-C381 CovalentContact SG-SG 2.03Å; C364-C381 PolarHBondContact SG-SG 3.02Å
365A85.5Confident80.1Confident32 Ų3274.9 Ų74.926%0.26442%0.42SS..  trans-83.4170.8176.900000111.3S363 N367 A368 R391 E393S363-A365 PolarHBondContact O-N 3.43Å; A365-N367 VanDerWaalsContact C-N 3.34Å; A365-N367 PolarHBondContact O-N 3.26Å; A365-A368 VanDerWaalsContact O-CB 3.25Å; A365-A368 WeakPolarHBondContact O-CB 3.02Å; A365-A368 PolarHBondContact O-N 3.09Å; A365-R391 WeakPolarHBondContact CA-O 3.35Å; A365-R391 VanDerWaalsContact CB-O 3.28Å; A365-R391 WeakPolarHBondContact CB-O 3.26Å; A365-R391 PolarHBondContact N-O 2.7Å; A365-E393 HydrophobicContact CB-CB 4.44Å
366N81.2Confident80Confident59 Ų5973.5 Ų73.532%0.31642%0.417SS..THydrogen-bonded Turntrans54.641.4164.2-64-35.7000115.4A368 Y387 C392N366-A368 PolarHBondContact O-N 2.96Å; N366-A368 VanDerWaalsContact O-N 3.11Å; N366-Y387 HydrophobicContact CB-CD1 3.63Å; N366-Y387 HydrophobicContact CB-CD2 3.7Å; N366-Y387 HydrophobicContact CB-CE1 3.52Å; N366-Y387 HydrophobicContact CB-CE2 3.61Å; N366-Y387 HydrophobicContact CB-CG 3.67Å; N366-Y387 VanDerWaalsContact CB-CZ 3.45Å; N366-Y387 VanDerWaalsContact CG-CD1 3.44Å; N366-Y387 VanDerWaalsContact CG-CZ 3.45Å; N366-Y387 WeakPolarHBondContact ND2-CD1 3.47Å; N366-Y387 WeakPolarHBondContact ND2-CE1 3.28Å; N366-Y387 WeakPolarHBondContact OD1-CE1 3.39Å; N366-C392 WeakPolarHBondContact CB-O 3.21Å; N366-C392 PolarHBondContact ND2-O 3.02Å
367N81Confident79.9Confident157 Ų15775.3 Ų75.384%0.8442%0.42SS*.THydrogen-bonded Turntrans5623.4-177.7-76.8-3000114.7A365A365-N367 VanDerWaalsContact C-N 3.34Å; A365-N367 PolarHBondContact O-N 3.26Å
368A85.1Confident79.9Confident7 Ų772.9 Ų72.96%0.05841%0.411CS..PPolyproline II helixtrans-64.2141.3172.900000111.5C364 A365 N366 C381 L382 C392C364-A368 HydrophobicContact CB-CB 4.03Å; A365-A368 VanDerWaalsContact O-CB 3.25Å; A365-A368 WeakPolarHBondContact O-CB 3.02Å; A365-A368 PolarHBondContact O-N 3.09Å; N366-A368 PolarHBondContact O-N 2.96Å; N366-A368 VanDerWaalsContact O-N 3.11Å; A368-C381 HydrophobicContact CB-CB 4.27Å; A368-L382 CarbonylContact C-O 3.5Å; A368-L382 WeakPolarHBondContact CA-O 3.05Å; A368-L382 WeakPolarHBondContact CB-O 3.44Å; A368-C392 HydrophobicContact CB-CB 3.54Å; A368-C392 WeakPolarHBondContact CB-SG 3.46Å
369T88.1Confident80.1Confident91 Ų9175 Ų7556%0.55842%0.417SS*.EExtended strand (participates in β ladder)trans-81.7121.8-178-56.70000109.8L382T369-L382 PolarHBondContact N-O 3.46Å; T369-L382 WeakPolarHBondContact O-CB 3.42Å; T369-L382 PolarHBondContact O-N 3.28Å
370C88.3Confident80.3Confident18 Ų1880.4 Ų80.412%0.12243%0.434CS..EExtended strand (participates in β ladder)trans-73131.7172.1178.50000111C359 H362 Y379C359-C370 WeakPolarHBondContact CA-SG 3.02Å; C359-C370 HydrophobicContact CB-CB 3.75Å; C359-C370 WeakPolarHBondContact CB-SG 3.4Å; C359-C370 WeakPolarHBondContact SG-CB 3.4Å; C359-C370 CovalentContact SG-SG 2.04Å; C359-C370 PolarHBondContact SG-SG 3.01Å; H362-C370 HydrophobicContact CB-CB 3.94Å; H362-C370 WeakPolarHBondContact CD2-CB 3.17Å; C370-Y379 VanDerWaalsContact SG-CB 3.53Å
371Q86.4Confident80.7Confident68 Ų6877.9 Ų77.932%0.31841%0.412SS..EExtended strand (participates in β ladder)trans-119.9122.2174-173.8-179.3-10.200109.7Y379 R380 L382Q371-Y379 CarbonylContact O-C 3.54Å; Q371-Y379 WeakPolarHBondContact O-CA 3.24Å; Q371-R380 HydrophobicContact CB-CG 3.97Å; Q371-R380 PolarHBondContact N-O 2.81Å; Q371-R380 PolarHBondContact O-N 2.99Å; Q371-R380 VanDerWaalsContact OE1-NE 3.13Å; Q371-L382 HydrophobicContact CB-CD1 4.25Å; Q371-L382 HydrophobicContact CB-CG 4.3Å
372P81.2Confident81.5Confident67 Ų6774.5 Ų74.544%0.43539%0.393SS..EExtended strand (participates in β ladder)trans-67.3147.3177.525.8-32.3000112L358L358-P372 HydrophobicContact CB-CB 4.04Å; L358-P372 HydrophobicContact CD1-CB 3.96Å
373S77.1Confident81.7Confident32 Ų3273.5 Ų73.522%0.22439%0.394CS..EExtended strand (participates in β ladder)trans-121.686.6175.8-166.90000110.3K375 D376 Y377 S378S373-K375 VanDerWaalsContact C-N 3.29Å; S373-K375 PolarHBondContact O-N 2.89Å; S373-D376 PolarHBondContact O-N 2.7Å; S373-Y377 PolarHBondContact O-N 2.66Å; S373-S378 WeakPolarHBondContact CA-O 2.98Å; S373-S378 PolarHBondContact N-O 3Å; S373-S378 PolarHBondContact O-N 3.24Å
374P69.7Low81.4Confident79 Ų7972.7 Ų72.751%0.51339%0.386SS..THydrogen-bonded Turntrans-63.8-25-170.9-23.833.4000115.4D376P374-D376 VanDerWaalsContact C-N 3.35Å; P374-D376 PolarHBondContact O-N 2.98Å
375K68.7Low81Confident191 Ų19176.3 Ų76.383%0.8342%0.417SS*.THydrogen-bonded Turntrans-66.6-35.7-177.9-73.9-174.2176.9-178.30113.1S373S373-K375 VanDerWaalsContact C-N 3.29Å; S373-K375 PolarHBondContact O-N 2.89Å
376D72.5Confident80.6Confident123 Ų12378.6 Ų78.666%0.65842%0.422SS*.THydrogen-bonded Turntrans-114.67.1-173.3-52.5-37.7000112.4S373 P374 S378S373-D376 PolarHBondContact O-N 2.7Å; P374-D376 VanDerWaalsContact C-N 3.35Å; P374-D376 PolarHBondContact O-N 2.98Å; D376-S378 VanDerWaalsContact C-N 3.34Å; D376-S378 PolarHBondContact O-N 3.1Å
377Y69.5Low80.6Confident117 Ų11777.6 Ų77.646%0.45941%0.414SS..THydrogen-bonded Turntrans57.341-177.5-54.1-89.8000113.3K345 L346 S373K345-Y377 HydrophobicContact CB-CE1 3.51Å; K345-Y377 HydrophobicContact CD-CE1 4.04Å; K345-Y377 HydrophobicContact CD-CE2 4.33Å; K345-Y377 WeakPolarHBondContact CD-OH 3.36Å; K345-Y377 HydrophobicContact CG-CE1 4.36Å; L346-Y377 HydrophobicContact CD2-CD1 3.66Å; L346-Y377 HydrophobicContact CD2-CE1 3.89Å; L346-Y377 HydrophobicContact CG-CD1 4.15Å; L346-Y377 HydrophobicContact CG-CE1 3.85Å; S373-Y377 PolarHBondContact O-N 2.66Å
378S73.7Confident80.5Confident52 Ų5273.7 Ų73.736%0.36440%0.396SS..EExtended strand (participates in β ladder)trans-132.7-175.2-177.380.10000113.4S373 D376S373-S378 WeakPolarHBondContact CA-O 2.98Å; S373-S378 PolarHBondContact N-O 3Å; S373-S378 PolarHBondContact O-N 3.24Å; D376-S378 VanDerWaalsContact C-N 3.34Å; D376-S378 PolarHBondContact O-N 3.1Å
379Y83.7Confident80.2Confident80 Ų8074.7 Ų74.731%0.31441%0.408SS..EExtended strand (participates in β ladder)trans-132.7161.9171.868.7-91.2000111.5L358 H362 S363 C370 Q371L358-Y379 VanDerWaalsContact O-CD1 3.3Å; L358-Y379 WeakPolarHBondContact O-CD1 3.03Å; H362-Y379 HydrophobicContact CB-CD2 3.81Å; H362-Y379 HydrophobicContact CB-CE1 4.35Å; H362-Y379 HydrophobicContact CB-CE2 3.53Å; H362-Y379 HydrophobicContact CB-CG 4.36Å; S363-Y379 PolarHBondContact N-OH 2.8Å; C370-Y379 VanDerWaalsContact SG-CB 3.53Å; Q371-Y379 CarbonylContact O-C 3.54Å; Q371-Y379 WeakPolarHBondContact O-CA 3.24Å
380R87.1Confident79.9Confident135 Ų13576.6 Ų76.651%0.50942%0.419SS..EExtended strand (participates in β ladder)trans-131.5151.6173.269.7-178-174.3-156.27.3111.5Q371Q371-R380 HydrophobicContact CB-CG 3.97Å; Q371-R380 PolarHBondContact N-O 2.81Å; Q371-R380 PolarHBondContact O-N 2.99Å; Q371-R380 VanDerWaalsContact OE1-NE 3.13Å
381C88.3Confident79.8Confident22 Ų2282 Ų8215%0.14944%0.437CS..EExtended strand (participates in β ladder)trans-97.9126.9179.4-54.20000111.3C364 A368C364-C381 WeakPolarHBondContact CA-SG 3.31Å; C364-C381 HydrophobicContact CB-CB 3.71Å; C364-C381 WeakPolarHBondContact CB-SG 3.01Å; C364-C381 VanDerWaalsContact SG-CA 3.52Å; C364-C381 WeakPolarHBondContact SG-CB 3.37Å; C364-C381 CovalentContact SG-SG 2.03Å; C364-C381 PolarHBondContact SG-SG 3.02Å; A368-C381 HydrophobicContact CB-CB 4.27Å
382L88.6Confident79.7Confident79 Ų7978.8 Ų78.841%0.41442%0.422SS..EExtended strand (participates in β ladder)trans-94.3106.8171.6-57.5177.4000108.7A368 T369 Q371A368-L382 CarbonylContact C-O 3.5Å; A368-L382 WeakPolarHBondContact CA-O 3.05Å; A368-L382 WeakPolarHBondContact CB-O 3.44Å; T369-L382 PolarHBondContact N-O 3.46Å; T369-L382 WeakPolarHBondContact O-CB 3.42Å; T369-L382 PolarHBondContact O-N 3.28Å; Q371-L382 HydrophobicContact CB-CD1 4.25Å; Q371-L382 HydrophobicContact CB-CG 4.3Å
383C84.2Confident79.8Confident50 Ų5079.2 Ų79.234%0.33842%0.418SS..  trans-73144.3-177-48.20000111.6Y387 C392C383-Y387 VanDerWaalsContact CB-O 3.27Å; C383-Y387 WeakPolarHBondContact CB-O 3.3Å; C383-C392 WeakPolarHBondContact CA-SG 3.01Å; C383-C392 HydrophobicContact CB-CB 3.66Å; C383-C392 WeakPolarHBondContact CB-SG 3.46Å; C383-C392 PolarHBondContact N-SG 2.04Å; C383-C392 VanDerWaalsContact N-SG 3.35Å; C383-C392 WeakPolarHBondContact SG-CA 3.46Å; C383-C392 WeakPolarHBondContact SG-CB 3.5Å; C383-C392 CovalentContact SG-SG 2.03Å; C383-C392 PolarHBondContact SG-SG 3.43Å
384T82Confident79.7Confident50 Ų5082.6 Ų82.631%0.30743%0.433SS..  trans-70.7167.1168.771.90000110E386 Y387T384-E386 WeakPolarHBondContact CB-OE2 3.44Å; T384-E386 PolarHBondContact O-N 3.44Å; T384-E386 PolarHBondContact OG1-OE2 3.16Å; T384-Y387 PolarHBondContact O-N 3.02Å; T384-Y387 VanDerWaalsContact O-N 3.1Å; T384-Y387 WeakPolarHBondContact OG1-CD2 3.35Å
385A80Confident79.8Confident93 Ų9384.6 Ų84.677%0.76944%0.435SS*.THydrogen-bonded Turntrans-58-19.9-173.600000113.7
386E75.5Confident79.8Confident80 Ų8078.6 Ų78.637%0.37441%0.414SS..THydrogen-bonded Turntrans-92.1-9.4-176.1-55.778.2-165.500114.8T384 V396 F417T384-E386 WeakPolarHBondContact CB-OE2 3.44Å; T384-E386 PolarHBondContact O-N 3.44Å; T384-E386 PolarHBondContact OG1-OE2 3.16Å; E386-V396 PolarHBondContact O-N 2.9Å; E386-F417 HydrophobicContact CB-CD1 3.32Å; E386-F417 HydrophobicContact CB-CE1 3.54Å; E386-F417 HydrophobicContact CB-CG 3.99Å; E386-F417 HydrophobicContact CB-CZ 4.4Å; E386-F417 HydrophobicContact CG-CB 4.11Å; E386-F417 HydrophobicContact CG-CD1 3.58Å; E386-F417 HydrophobicContact CG-CE1 4.28Å; E386-F417 HydrophobicContact CG-CG 3.8Å
387Y82.6Confident79.5Confident38 Ų3877.5 Ų77.515%0.14941%0.408CS..EExtended strand (participates in β ladder)trans-131.3156.4-174.4-60.3-86.7000113.9N366 C383 T384 L394 E395 F417N366-Y387 HydrophobicContact CB-CD1 3.63Å; N366-Y387 HydrophobicContact CB-CD2 3.7Å; N366-Y387 HydrophobicContact CB-CE1 3.52Å; N366-Y387 HydrophobicContact CB-CE2 3.61Å; N366-Y387 HydrophobicContact CB-CG 3.67Å; N366-Y387 VanDerWaalsContact CB-CZ 3.45Å; N366-Y387 VanDerWaalsContact CG-CD1 3.44Å; N366-Y387 VanDerWaalsContact CG-CZ 3.45Å; N366-Y387 WeakPolarHBondContact ND2-CD1 3.47Å; N366-Y387 WeakPolarHBondContact ND2-CE1 3.28Å; N366-Y387 WeakPolarHBondContact OD1-CE1 3.39Å; C383-Y387 VanDerWaalsContact CB-O 3.27Å; C383-Y387 WeakPolarHBondContact CB-O 3.3Å; T384-Y387 PolarHBondContact O-N 3.02Å; T384-Y387 VanDerWaalsContact O-N 3.1Å; T384-Y387 WeakPolarHBondContact OG1-CD2 3.35Å; Y387-L394 CarbonylContact C-O 3.47Å; Y387-L394 WeakPolarHBondContact CA-O 3.29Å; Y387-E395 HydrophobicContact CD1-CG 3.91Å; Y387-E395 HydrophobicContact CE1-CG 3.67Å; Y387-F417 HydrophobicContact CD1-CZ 4.39Å; Y387-F417 HydrophobicContact CD2-CZ 4.45Å; Y387-F417 AromaticContact CE1-CE1 3.99Å; Y387-F417 HydrophobicContact CE1-CE1 3.99Å; Y387-F417 HydrophobicContact CE1-CE2 4.43Å; Y387-F417 AromaticContact CE1-CZ 3.46Å; Y387-F417 HydrophobicContact CE1-CZ 3.46Å; Y387-F417 VanDerWaalsContact CE1-CZ 3.46Å; Y387-F417 HydrophobicContact CE2-CE1 4.02Å; Y387-F417 AromaticContact CE2-CE2 3.95Å; Y387-F417 HydrophobicContact CE2-CE2 3.95Å; Y387-F417 AromaticContact CE2-CZ 3.53Å; Y387-F417 HydrophobicContact CE2-CZ 3.53Å; Y387-F417 AromaticContact CZ-CE1 3.77Å; Y387-F417 AromaticContact CZ-CE2 3.58Å; Y387-F417 AromaticContact CZ-CZ 2.99Å; Y387-F417 WeakPolarHBondContact OH-CE2 3.02Å; Y387-F417 WeakPolarHBondContact OH-CZ 3.26Å
388T78.3Confident79.3Confident75 Ų7574.2 Ų74.246%0.4640%0.401SS..EExtended strand (participates in β ladder)trans-143.6174.9178.7-165.20000111.5C392 E393 L394T388-C392 CarbonylContact O-C 3.49Å; T388-C392 VanDerWaalsContact O-CA 3.28Å; T388-C392 WeakPolarHBondContact O-CA 3.38Å; T388-E393 PolarHBondContact O-N 3.07Å; T388-E393 VanDerWaalsContact O-N 3.11Å; T388-L394 HydrophobicContact CG2-CB 3.64Å; T388-L394 HydrophobicContact CG2-CD1 4.22Å; T388-L394 PolarHBondContact N-O 2.82Å; T388-L394 WeakPolarHBondContact O-CB 3.49Å; T388-L394 PolarHBondContact O-N 3.27Å
389G78.4Confident79.4Confident29 Ų2973.3 Ų73.330%0.29940%0.395SS..SBendtrans103.2165.5-172.800000114.2R391 C392 E393G389-R391 VanDerWaalsContact C-N 3.27Å; G389-R391 PolarHBondContact O-N 2.85Å; G389-C392 PolarHBondContact O-N 3.04Å; G389-C392 VanDerWaalsContact O-N 3.11Å; G389-E393 WeakPolarHBondContact CA-OE2 3.39Å
390V82.8Confident78.9Confident130 Ų13079.6 Ų79.679%0.78842%0.418SS*.THydrogen-bonded Turntrans-66.7-26.7-177.1-97.70000113.3E393V390-E393 PolarHBondContact N-OE2 3.04Å
391R85Confident78Confident133 Ų13379.8 Ų79.850%0.50243%0.429SS..THydrogen-bonded Turntrans-113.114.6172.3-66-178.7-67.1-179.30.7111.2A365 G389 E393A365-R391 WeakPolarHBondContact CA-O 3.35Å; A365-R391 VanDerWaalsContact CB-O 3.28Å; A365-R391 WeakPolarHBondContact CB-O 3.26Å; A365-R391 PolarHBondContact N-O 2.7Å; G389-R391 VanDerWaalsContact C-N 3.27Å; G389-R391 PolarHBondContact O-N 2.85Å; R391-E393 VanDerWaalsContact C-N 3.28Å; R391-E393 VanDerWaalsContact C-OE2 3.25Å; R391-E393 WeakPolarHBondContact CA-OE2 3.35Å; R391-E393 PolarHBondContact N-OE2 2.93Å; R391-E393 PolarHBondContact O-N 2.79Å
392C85.6Confident77.1Confident0 Ų083.3 Ų83.30%045%0.447CS..SBendtrans59.434.6-176.1-49.50000114N366 A368 C383 T388 G389N366-C392 WeakPolarHBondContact CB-O 3.21Å; N366-C392 PolarHBondContact ND2-O 3.02Å; A368-C392 HydrophobicContact CB-CB 3.54Å; A368-C392 WeakPolarHBondContact CB-SG 3.46Å; C383-C392 WeakPolarHBondContact CA-SG 3.01Å; C383-C392 HydrophobicContact CB-CB 3.66Å; C383-C392 WeakPolarHBondContact CB-SG 3.46Å; C383-C392 PolarHBondContact N-SG 2.04Å; C383-C392 VanDerWaalsContact N-SG 3.35Å; C383-C392 WeakPolarHBondContact SG-CA 3.46Å; C383-C392 WeakPolarHBondContact SG-CB 3.5Å; C383-C392 CovalentContact SG-SG 2.03Å; C383-C392 PolarHBondContact SG-SG 3.43Å; T388-C392 CarbonylContact O-C 3.49Å; T388-C392 VanDerWaalsContact O-CA 3.28Å; T388-C392 WeakPolarHBondContact O-CA 3.38Å; G389-C392 PolarHBondContact O-N 3.04Å; G389-C392 VanDerWaalsContact O-N 3.11Å
393E83.5Confident76.8Confident76 Ų7684.3 Ų84.336%0.35545%0.452SS..  trans-84.6-11.7-172.565.6-91.2-128.900115.4A365 T388 G389 V390 R391A365-E393 HydrophobicContact CB-CB 4.44Å; T388-E393 PolarHBondContact O-N 3.07Å; T388-E393 VanDerWaalsContact O-N 3.11Å; G389-E393 WeakPolarHBondContact CA-OE2 3.39Å; V390-E393 PolarHBondContact N-OE2 3.04Å; R391-E393 VanDerWaalsContact C-N 3.28Å; R391-E393 VanDerWaalsContact C-OE2 3.25Å; R391-E393 WeakPolarHBondContact CA-OE2 3.35Å; R391-E393 PolarHBondContact N-OE2 2.93Å; R391-E393 PolarHBondContact O-N 2.79Å
394L75.2Confident76.8Confident103 Ų10382.8 Ų82.854%0.53944%0.442SS..EExtended strand (participates in β ladder)trans-105.7135.4-174.9-58.9173000111.2Y387 T388Y387-L394 CarbonylContact C-O 3.47Å; Y387-L394 WeakPolarHBondContact CA-O 3.29Å; T388-L394 HydrophobicContact CG2-CB 3.64Å; T388-L394 HydrophobicContact CG2-CD1 4.22Å; T388-L394 PolarHBondContact N-O 2.82Å; T388-L394 WeakPolarHBondContact O-CB 3.49Å; T388-L394 PolarHBondContact O-N 3.27Å
395E70.1Confident76.9Confident120 Ų12085.4 Ų85.456%0.56145%0.45SS*.EExtended strand (participates in β ladder)trans-80.7143.3175.1-67.9179.3173.400112.2Y387 F417Y387-E395 HydrophobicContact CD1-CG 3.91Å; Y387-E395 HydrophobicContact CE1-CG 3.67Å; E395-F417 HydrophobicContact CG-CE1 4.1Å; E395-F417 HydrophobicContact CG-CZ 4.23Å
396V69.6Low76.8Confident65 Ų6584.3 Ų84.339%0.39443%0.431SS..  trans-87.2128.8175.6178.40000110.4E386 P398E386-V396 PolarHBondContact O-N 2.9Å; V396-P398 VanDerWaalsContact O-CD 3.31Å; V396-P398 WeakPolarHBondContact O-CD 3.42Å
397D66.5Low77.1Confident100 Ų10087.6 Ų87.654%0.53545%0.452SS..  trans-63.9114.4179.9179.3-4.2000112.7C399 R400D397-C399 PolarHBondContact O-N 2.92Å; D397-C399 PolarHBondContact OD1-N 3.18Å; D397-R400 WeakPolarHBondContact O-CB 3.41Å; D397-R400 PolarHBondContact O-N 2.96Å
398P65.3Low77Confident48 Ų4886.2 Ų86.231%0.31245%0.448SS..G310 helixtrans-73.8-15.8-175.828.8-33.4000114.8V396 A412V396-P398 VanDerWaalsContact O-CD 3.31Å; V396-P398 WeakPolarHBondContact O-CD 3.42Å; P398-A412 HydrophobicContact CG-CB 4Å
399C74.7Confident77.3Confident34 Ų3486.7 Ų86.723%0.2345%0.451CS..G310 helixtrans-89.93177.4-76.70000113.4D397 N401 C410D397-C399 PolarHBondContact O-N 2.92Å; D397-C399 PolarHBondContact OD1-N 3.18Å; C399-N401 PolarHBondContact O-N 2.89Å; C399-C410 HydrophobicContact CB-CB 4.19Å; C399-C410 WeakPolarHBondContact CB-SG 3.22Å; C399-C410 WeakPolarHBondContact SG-CB 3.32Å; C399-C410 CovalentContact SG-SG 2.08Å; C399-C410 PolarHBondContact SG-SG 2.85Å
400R74.6Confident77.6Confident211 Ų21186.4 Ų86.480%0.79644%0.444SS*.G310 helixtrans-62.4-25178-165.5175.5-179.1-176.81113.6D397D397-R400 WeakPolarHBondContact O-CB 3.41Å; D397-R400 PolarHBondContact O-N 2.96Å
401N68Low77.5Confident139 Ų13984.5 Ų84.574%0.74343%0.429SS*.G310 helixtrans-122.376.8172.1-84.9-15.4000110.5C399 L403C399-N401 PolarHBondContact O-N 2.89Å; N401-L403 PolarHBondContact O-N 3Å
402N68.9Low76.8Confident97 Ų9780.3 Ų80.352%0.51942%0.423SS..  trans-61.8112.9-175.4-175.66.9000113.3C404N402-C404 WeakPolarHBondContact OD1-CB 3.33Å; N402-C404 PolarHBondContact OD1-N 2.92Å; N402-C404 VanDerWaalsContact OD1-N 3.08Å
403L82Confident75.9Confident100 Ų10083.6 Ų83.652%0.52444%0.441SS..  trans-100.4-0.5179.6-74.8166.9000114.3N401 Q405 Y419 Y431N401-L403 PolarHBondContact O-N 3Å; L403-Q405 PolarHBondContact O-N 3Å; L403-Y419 HydrophobicContact CB-CE2 4.28Å; L403-Y419 VanDerWaalsContact CB-OH 3.26Å; L403-Y419 WeakPolarHBondContact CB-OH 3.17Å; L403-Y419 WeakPolarHBondContact CD1-OH 3.01Å; L403-Y431 HydrophobicContact CB-CD1 4.32Å; L403-Y431 HydrophobicContact CB-CE1 4.43Å
404C84.7Confident74.8Confident18 Ų1887.9 Ų87.912%0.12246%0.461CS..  trans-68.7125.3-179.2-59.60000111.9N402 A408 C421N402-C404 WeakPolarHBondContact OD1-CB 3.33Å; N402-C404 PolarHBondContact OD1-N 2.92Å; N402-C404 VanDerWaalsContact OD1-N 3.08Å; C404-A408 HydrophobicContact CB-CB 3.97Å; C404-C421 WeakPolarHBondContact CA-SG 2.99Å; C404-C421 HydrophobicContact CB-CB 3.7Å; C404-C421 WeakPolarHBondContact CB-SG 3.44Å; C404-C421 WeakPolarHBondContact SG-CA 3.22Å; C404-C421 WeakPolarHBondContact SG-CB 3.41Å; C404-C421 CovalentContact SG-SG 2.03Å; C404-C421 PolarHBondContact SG-SG 3.25Å
405Q82.9Confident73.8Confident105 Ų10589.3 Ų89.349%0.49148%0.476SS..  trans-93.6175.2179.7-53.3-175.54.700111.8L403 N407 A408 Y431L403-Q405 PolarHBondContact O-N 3Å; Q405-N407 VanDerWaalsContact C-N 3.31Å; Q405-N407 PolarHBondContact O-N 3.01Å; Q405-A408 VanDerWaalsContact O-CB 3.22Å; Q405-A408 WeakPolarHBondContact O-CB 3.13Å; Q405-A408 PolarHBondContact O-N 2.95Å; Q405-Y431 WeakPolarHBondContact CA-O 3.45Å; Q405-Y431 WeakPolarHBondContact CB-O 3.38Å; Q405-Y431 PolarHBondContact N-O 3.41Å
406N79.3Confident73.1Confident69 Ų6985.3 Ų85.337%0.36947%0.467SS..THydrogen-bonded Turntrans51.742.4174.3-64.7-48000114.8A408 L424 F427 C432N406-A408 PolarHBondContact O-N 2.73Å; N406-L424 WeakPolarHBondContact O-CD1 3.2Å; N406-F427 HydrophobicContact CB-CD1 4.1Å; N406-F427 HydrophobicContact CB-CD2 4.35Å; N406-F427 HydrophobicContact CB-CE1 4.14Å; N406-F427 HydrophobicContact CB-CE2 4.39Å; N406-F427 HydrophobicContact CB-CG 4.2Å; N406-F427 HydrophobicContact CB-CZ 4.28Å; N406-F427 WeakPolarHBondContact ND2-CD1 3.48Å; N406-C432 PolarHBondContact ND2-O 3.24Å
407N80.4Confident72.6Confident150 Ų15087.2 Ų87.280%0.80247%0.47SS*.THydrogen-bonded Turntrans55.931.2-178.3-78.3-1.2000114.1Q405 L424Q405-N407 VanDerWaalsContact C-N 3.31Å; Q405-N407 PolarHBondContact O-N 3.01Å; N407-L424 HydrophobicContact CB-CD1 4.36Å
408A81.1Confident72.5Confident9 Ų983.3 Ų83.37%0.07445%0.454CS..PPolyproline II helixtrans-76.2147.7173.400000112.5C404 Q405 N406 C421 S422 C432C404-A408 HydrophobicContact CB-CB 3.97Å; Q405-A408 VanDerWaalsContact O-CB 3.22Å; Q405-A408 WeakPolarHBondContact O-CB 3.13Å; Q405-A408 PolarHBondContact O-N 2.95Å; N406-A408 PolarHBondContact O-N 2.73Å; A408-C421 HydrophobicContact CB-CB 4.14Å; A408-S422 VanDerWaalsContact CA-O 3.25Å; A408-S422 WeakPolarHBondContact CA-O 3.13Å; A408-S422 VanDerWaalsContact CB-O 3.24Å; A408-S422 WeakPolarHBondContact CB-O 3.33Å; A408-C432 HydrophobicContact CB-CB 3.89Å; A408-C432 WeakPolarHBondContact CB-SG 3.07Å
409T85Confident72.8Confident84 Ų8483.7 Ų83.752%0.51545%0.449SS..EExtended strand (participates in β ladder)trans-87.4124.8-179-52.10000110.8L411 C421 S422T409-L411 HydrophobicContact CG2-CD2 4.12Å; T409-L411 HydrophobicContact CG2-CG 4.43Å; T409-C421 WeakPolarHBondContact O-CA 3.03Å; T409-S422 PolarHBondContact N-O 3.01Å; T409-S422 PolarHBondContact O-N 3.47Å
410C84.3Confident73Confident24 Ų2486.4 Ų86.416%0.16246%0.461CS..EExtended strand (participates in β ladder)trans-74.7122.3171.3-172.50000110.1C399 Y419C399-C410 HydrophobicContact CB-CB 4.19Å; C399-C410 WeakPolarHBondContact CB-SG 3.22Å; C399-C410 WeakPolarHBondContact SG-CB 3.32Å; C399-C410 CovalentContact SG-SG 2.08Å; C399-C410 PolarHBondContact SG-SG 2.85Å; C410-Y419 VanDerWaalsContact SG-CB 3.57Å
411L81Confident73.5Confident90 Ų9076.7 Ų76.747%0.47143%0.426SS..EExtended strand (participates in β ladder)trans-120.4118.3175.9-62.1172.4000108.2T409 N413 Y419 N420T409-L411 HydrophobicContact CG2-CD2 4.12Å; T409-L411 HydrophobicContact CG2-CG 4.43Å; L411-N413 PolarHBondContact O-N 2.77Å; L411-Y419 CarbonylContact O-C 3.59Å; L411-Y419 VanDerWaalsContact O-CA 3.25Å; L411-Y419 WeakPolarHBondContact O-CA 3.18Å; L411-N420 PolarHBondContact N-O 2.76Å; L411-N420 PolarHBondContact O-N 3.05Å
412A70.1Confident74.3Confident44 Ų4473.1 Ų73.136%0.36441%0.412SS..EExtended strand (participates in β ladder)trans-61.9130.1171.500000109.3P398 Q414P398-A412 HydrophobicContact CG-CB 4Å; A412-Q414 PolarHBondContact O-N 3.25Å
413N67Low74.8Confident70 Ų7070.6 Ų70.637%0.37440%0.401SS..  trans-72126.9177.3-69.7-27.8000108.8L411 G416 G418 N420L411-N413 PolarHBondContact O-N 2.77Å; N413-G416 PolarHBondContact O-N 2.68Å; N413-G416 VanDerWaalsContact O-O 3.11Å; N413-G418 PolarHBondContact N-O 2.96Å; N413-N420 WeakPolarHBondContact OD1-CB 3.03Å
414Q60.6Low74.5Confident166 Ų16670 Ų7078%0.77640%0.398SS*.THydrogen-bonded Turntrans-121.3118.6177.4-74.4-87.7-54.600108.9A412A412-Q414 PolarHBondContact O-N 3.25Å
415P54.1Low74.1Confident133 Ų13375.2 Ų75.286%0.86443%0.432SS*.THydrogen-bonded Turncis-89.7138.6-5.933.2-25.2000111.7
416G55.3Low73.4Confident36 Ų3676 Ų7637%0.37144%0.438SS..SBendtrans150.1163.2168.700000115.9N413 G418N413-G416 PolarHBondContact O-N 2.68Å; N413-G416 VanDerWaalsContact O-O 3.11Å; G416-G418 PolarHBondContact O-N 2.94Å; G416-G418 VanDerWaalsContact O-N 3.13Å
417F57.9Low73.3Confident105 Ų10576.1 Ų76.146%0.46144%0.436SS..SBendtrans-77.892.8176.7-60.8-67.6000110.8E386 Y387 E395E386-F417 HydrophobicContact CB-CD1 3.32Å; E386-F417 HydrophobicContact CB-CE1 3.54Å; E386-F417 HydrophobicContact CB-CG 3.99Å; E386-F417 HydrophobicContact CB-CZ 4.4Å; E386-F417 HydrophobicContact CG-CB 4.11Å; E386-F417 HydrophobicContact CG-CD1 3.58Å; E386-F417 HydrophobicContact CG-CE1 4.28Å; E386-F417 HydrophobicContact CG-CG 3.8Å; Y387-F417 HydrophobicContact CD1-CZ 4.39Å; Y387-F417 HydrophobicContact CD2-CZ 4.45Å; Y387-F417 AromaticContact CE1-CE1 3.99Å; Y387-F417 HydrophobicContact CE1-CE1 3.99Å; Y387-F417 HydrophobicContact CE1-CE2 4.43Å; Y387-F417 AromaticContact CE1-CZ 3.46Å; Y387-F417 HydrophobicContact CE1-CZ 3.46Å; Y387-F417 VanDerWaalsContact CE1-CZ 3.46Å; Y387-F417 HydrophobicContact CE2-CE1 4.02Å; Y387-F417 AromaticContact CE2-CE2 3.95Å; Y387-F417 HydrophobicContact CE2-CE2 3.95Å; Y387-F417 AromaticContact CE2-CZ 3.53Å; Y387-F417 HydrophobicContact CE2-CZ 3.53Å; Y387-F417 AromaticContact CZ-CE1 3.77Å; Y387-F417 AromaticContact CZ-CE2 3.58Å; Y387-F417 AromaticContact CZ-CZ 2.99Å; Y387-F417 WeakPolarHBondContact OH-CE2 3.02Å; Y387-F417 WeakPolarHBondContact OH-CZ 3.26Å; E395-F417 HydrophobicContact CG-CE1 4.1Å; E395-F417 HydrophobicContact CG-CZ 4.23Å
418G64.5Low73.1Confident18 Ų1872.1 Ų72.119%0.18641%0.412CS..  trans170167.917300000113.7N413 G416N413-G418 PolarHBondContact N-O 2.96Å; G416-G418 PolarHBondContact O-N 2.94Å; G416-G418 VanDerWaalsContact O-N 3.13Å
419Y72.6Confident72.8Confident55 Ų5573.3 Ų73.322%0.21643%0.425CS..EExtended strand (participates in β ladder)trans-122157.2167.764.7-81000109.2L403 C410 L411 Y431L403-Y419 HydrophobicContact CB-CE2 4.28Å; L403-Y419 VanDerWaalsContact CB-OH 3.26Å; L403-Y419 WeakPolarHBondContact CB-OH 3.17Å; L403-Y419 WeakPolarHBondContact CD1-OH 3.01Å; C410-Y419 VanDerWaalsContact SG-CB 3.57Å; L411-Y419 CarbonylContact O-C 3.59Å; L411-Y419 VanDerWaalsContact O-CA 3.25Å; L411-Y419 WeakPolarHBondContact O-CA 3.18Å; Y419-Y431 HydrophobicContact CE2-CD1 4.38Å; Y419-Y431 HydrophobicContact CE2-CE1 4.26Å; Y419-Y431 AromaticContact CZ-CE1 3.98Å; Y419-Y431 WeakPolarHBondContact OH-CE1 3.24Å
420N79.7Confident72.7Confident91 Ų9178.5 Ų78.549%0.48744%0.436SS..EExtended strand (participates in β ladder)trans-120.7140.7172.8-169.812.2000109.5L411 N413L411-N420 PolarHBondContact N-O 2.76Å; L411-N420 PolarHBondContact O-N 3.05Å; N413-N420 WeakPolarHBondContact OD1-CB 3.03Å
421C83.2Confident72.6Confident7 Ų780.9 Ų80.95%0.04744%0.442CS..EExtended strand (participates in β ladder)trans-96.8114.1175.8-610000109.5C404 A408 T409 C423C404-C421 WeakPolarHBondContact CA-SG 2.99Å; C404-C421 HydrophobicContact CB-CB 3.7Å; C404-C421 WeakPolarHBondContact CB-SG 3.44Å; C404-C421 WeakPolarHBondContact SG-CA 3.22Å; C404-C421 WeakPolarHBondContact SG-CB 3.41Å; C404-C421 CovalentContact SG-SG 2.03Å; C404-C421 PolarHBondContact SG-SG 3.25Å; A408-C421 HydrophobicContact CB-CB 4.14Å; T409-C421 WeakPolarHBondContact O-CA 3.03Å; C421-C423 PolarHBondContact O-N 2.04Å; C421-C423 VanDerWaalsContact O-N 3.17Å
422S85Confident72.6Confident65 Ų6576.6 Ų76.646%0.45542%0.419SS..EExtended strand (participates in β ladder)trans-77.299.7173.6-168.10000109.9A408 T409A408-S422 VanDerWaalsContact CA-O 3.25Å; A408-S422 WeakPolarHBondContact CA-O 3.13Å; A408-S422 VanDerWaalsContact CB-O 3.24Å; A408-S422 WeakPolarHBondContact CB-O 3.33Å; T409-S422 PolarHBondContact N-O 3.01Å; T409-S422 PolarHBondContact O-N 3.47Å
423C80Confident73.1Confident44 Ų4477.2 Ų77.230%0.29742%0.415SS..  trans-76.2146.5-175.6-51.60000113.6C421 F427 C432C421-C423 PolarHBondContact O-N 2.04Å; C421-C423 VanDerWaalsContact O-N 3.17Å; C423-F427 HydrophobicContact CB-CB 4.49Å; C423-C432 WeakPolarHBondContact CA-SG 3.42Å; C423-C432 HydrophobicContact CB-CB 3.66Å; C423-C432 WeakPolarHBondContact CB-SG 3.27Å; C423-C432 WeakPolarHBondContact SG-CA 3.19Å; C423-C432 WeakPolarHBondContact SG-CB 3.37Å; C423-C432 CovalentContact SG-SG 2.02Å; C423-C432 PolarHBondContact SG-SG 3.47Å
424L76.7Confident73.3Confident86 Ų8680.5 Ų80.545%0.4542%0.423SS..  trans-66.1153168.1-71.1171.5000111.4N406 N407 L426 F427N406-L424 WeakPolarHBondContact O-CD1 3.2Å; N407-L424 HydrophobicContact CB-CD1 4.36Å; L424-L426 PolarHBondContact O-N 2.78Å; L424-F427 HydrophobicContact CB-CD2 4.11Å; L424-F427 PolarHBondContact O-N 3.5Å
425P76Confident73.2Confident128 Ų12880.7 Ų80.783%0.83142%0.421SS*.THydrogen-bonded Turntrans-57-17-166.4-28.235000117.7
426L67.9Low73.3Confident121 Ų12183.5 Ų83.563%0.63441%0.414SS*.THydrogen-bonded Turntrans-98.7-4.2-179.1-66.5171.8000113.4L424L424-L426 PolarHBondContact O-N 2.78Å
427F77Confident73.5Confident73 Ų7383.7 Ų83.732%0.3242%0.417SS..EExtended strand (participates in β ladder)trans-115.4147.9-174.7-62.6-88.9000112.1N406 C423 L424 C432 Y434N406-F427 HydrophobicContact CB-CD1 4.1Å; N406-F427 HydrophobicContact CB-CD2 4.35Å; N406-F427 HydrophobicContact CB-CE1 4.14Å; N406-F427 HydrophobicContact CB-CE2 4.39Å; N406-F427 HydrophobicContact CB-CG 4.2Å; N406-F427 HydrophobicContact CB-CZ 4.28Å; N406-F427 WeakPolarHBondContact ND2-CD1 3.48Å; C423-F427 HydrophobicContact CB-CB 4.49Å; L424-F427 HydrophobicContact CB-CD2 4.11Å; L424-F427 PolarHBondContact O-N 3.5Å; F427-C432 HydrophobicContact CB-CB 4.38Å; F427-Y434 CarbonylContact C-O 3.43Å; F427-Y434 WeakPolarHBondContact CA-O 3.38Å
428Q77Confident73.7Confident65 Ų6584.9 Ų84.930%0.30443%0.427SS..EExtended strand (participates in β ladder)trans-138.9171.3174.972-177.87.400109.4C432 E433 Y434 D440Q428-C432 CarbonylContact O-C 3.57Å; Q428-E433 PolarHBondContact O-N 2.88Å; Q428-Y434 PolarHBondContact N-O 3.08Å; Q428-Y434 WeakPolarHBondContact O-CA 3.44Å; Q428-Y434 WeakPolarHBondContact O-CB 3.29Å; Q428-Y434 PolarHBondContact O-N 3.08Å; Q428-D440 PolarHBondContact NE2-OD2 2.91Å
429G74Confident73.9Confident34 Ų3487 Ų8735%0.35144%0.439SS..SBendtrans108.9164.7-174.500000111.9Y431 C432 E433G429-Y431 VanDerWaalsContact C-N 3.28Å; G429-Y431 PolarHBondContact O-N 3.3Å; G429-C432 PolarHBondContact O-N 2.97Å; G429-E433 WeakPolarHBondContact CA-OE2 3.45Å
430R82.9Confident73.4Confident193 Ų19388.9 Ų88.973%0.72845%0.452SS*.THydrogen-bonded Turntrans-69.2-31-172.5-172.9178-167.9171.23.6112.3E433R430-E433 PolarHBondContact N-OE1 3.38Å; R430-E433 PolarHBondContact N-OE2 2.05Å; R430-E433 VanDerWaalsContact N-OE2 3.08Å
431Y83.1Confident72.8Confident75 Ų7588 Ų8829%0.29447%0.465SS..THydrogen-bonded Turntrans-112.717176.7-50.1-54.4000110.9L403 Q405 Y419 G429 E433L403-Y431 HydrophobicContact CB-CD1 4.32Å; L403-Y431 HydrophobicContact CB-CE1 4.43Å; Q405-Y431 WeakPolarHBondContact CA-O 3.45Å; Q405-Y431 WeakPolarHBondContact CB-O 3.38Å; Q405-Y431 PolarHBondContact N-O 3.41Å; Y419-Y431 HydrophobicContact CE2-CD1 4.38Å; Y419-Y431 HydrophobicContact CE2-CE1 4.26Å; Y419-Y431 AromaticContact CZ-CE1 3.98Å; Y419-Y431 WeakPolarHBondContact OH-CE1 3.24Å; G429-Y431 VanDerWaalsContact C-N 3.28Å; G429-Y431 PolarHBondContact O-N 3.3Å; Y431-E433 VanDerWaalsContact C-OE2 3.26Å; Y431-E433 WeakPolarHBondContact CA-OE2 3.34Å; Y431-E433 PolarHBondContact N-OE2 2.04Å
432C80.9Confident72.3Confident0 Ų090.7 Ų90.70%048%0.479CS..SBendtrans6335.9-176.7-49.10000114.4N406 A408 C423 F427 Q428 G429N406-C432 PolarHBondContact ND2-O 3.24Å; A408-C432 HydrophobicContact CB-CB 3.89Å; A408-C432 WeakPolarHBondContact CB-SG 3.07Å; C423-C432 WeakPolarHBondContact CA-SG 3.42Å; C423-C432 HydrophobicContact CB-CB 3.66Å; C423-C432 WeakPolarHBondContact CB-SG 3.27Å; C423-C432 WeakPolarHBondContact SG-CA 3.19Å; C423-C432 WeakPolarHBondContact SG-CB 3.37Å; C423-C432 CovalentContact SG-SG 2.02Å; C423-C432 PolarHBondContact SG-SG 3.47Å; F427-C432 HydrophobicContact CB-CB 4.38Å; Q428-C432 CarbonylContact O-C 3.57Å; G429-C432 PolarHBondContact O-N 2.97Å
433E80.6Confident72.1Confident56 Ų5694 Ų9426%0.26249%0.485SS..  trans-86.1-17.1-169.368-84.8-16100116.1Q428 G429 R430 Y431Q428-E433 PolarHBondContact O-N 2.88Å; G429-E433 WeakPolarHBondContact CA-OE2 3.45Å; R430-E433 PolarHBondContact N-OE1 3.38Å; R430-E433 PolarHBondContact N-OE2 2.05Å; R430-E433 VanDerWaalsContact N-OE2 3.08Å; Y431-E433 VanDerWaalsContact C-OE2 3.26Å; Y431-E433 WeakPolarHBondContact CA-OE2 3.34Å; Y431-E433 PolarHBondContact N-OE2 2.04Å
434Y70.7Confident72.4Confident140 Ų14092.9 Ų92.955%0.54948%0.477SS..EExtended strand (participates in β ladder)trans-116.4162.4-171.7-55.3-62000114.3F427 Q428F427-Y434 CarbonylContact C-O 3.43Å; F427-Y434 WeakPolarHBondContact CA-O 3.38Å; Q428-Y434 PolarHBondContact N-O 3.08Å; Q428-Y434 WeakPolarHBondContact O-CA 3.44Å; Q428-Y434 WeakPolarHBondContact O-CB 3.29Å; Q428-Y434 PolarHBondContact O-N 3.08Å
435K57.4Low72.7Confident170 Ų17096.8 Ų96.874%0.73949%0.486SS*.EExtended strand (participates in β ladder)trans-109.4138.1174.1-164176.7-177.3179.70110.2
436R58.2Low72.7Confident191 Ų19194.1 Ų94.172%0.72147%0.465SS*.  trans-77.3139.5-168.1-164.9171.3-171.1164.13.8115.1
437G58.3Low73Confident41 Ų4191.8 Ų91.842%0.42347%0.47SS..  trans-120.6167.3-174.300000118.1C439 D440G437-C439 PolarHBondContact O-N 3.02Å; G437-D440 PolarHBondContact N-OD2 2.8Å; G437-D440 VanDerWaalsContact N-OD2 3.12Å; G437-D440 VanDerWaalsContact O-CB 3.3Å; G437-D440 WeakPolarHBondContact O-CB 3.42Å; G437-D440 PolarHBondContact O-N 2.74Å
438L62.4Low73.2Confident130 Ų13089 Ų8968%0.68146%0.46SS*.THydrogen-bonded Turntrans-72.4-19.7-165.7-89.9108.5000118.4E457L438-E457 WeakPolarHBondContact CD2-O 3.19Å
439C68.9Low73.5Confident63 Ų6390 Ų9043%0.42647%0.471SS..THydrogen-bonded Turntrans-97-0.1173.1-68.80000112.9G437 G441 N442G437-C439 PolarHBondContact O-N 3.02Å; C439-G441 PolarHBondContact O-N 3.44Å; C439-N442 PolarHBondContact O-N 3.09Å; C439-N442 PolarHBondContact O-ND2 3.22Å; C439-N442 VanDerWaalsContact O-ND2 3.16Å
440D62.7Low74Confident93 Ų9389.7 Ų89.750%0.49746%0.464SS..THydrogen-bonded Turntrans-71.9109.8174.8-71.2-28.1000109.2Q428 G437Q428-D440 PolarHBondContact NE2-OD2 2.91Å; G437-D440 PolarHBondContact N-OD2 2.8Å; G437-D440 VanDerWaalsContact N-OD2 3.12Å; G437-D440 VanDerWaalsContact O-CB 3.3Å; G437-D440 WeakPolarHBondContact O-CB 3.42Å; G437-D440 PolarHBondContact O-N 2.74Å
441G65.3Low73.9Confident73 Ų7382.8 Ų82.875%0.75344%0.443SS*.THydrogen-bonded Turntrans88.528-17600000114.8C439C439-G441 PolarHBondContact O-N 3.44Å
442N73.4Confident73.4Confident63 Ų6385 Ų8534%0.33745%0.454SS..  trans-57.9145.5171.771.681.9000111.5C439 C444 C450 Y460C439-N442 PolarHBondContact O-N 3.09Å; C439-N442 PolarHBondContact O-ND2 3.22Å; C439-N442 VanDerWaalsContact O-ND2 3.16Å; N442-C444 VanDerWaalsContact C-N 3.32Å; N442-C444 WeakPolarHBondContact OD1-CB 3.26Å; N442-C444 PolarHBondContact OD1-N 3.19Å; N442-C450 HydrophobicContact CB-CB 4Å; N442-C450 WeakPolarHBondContact CB-SG 3.42Å; N442-Y460 HydrophobicContact CB-CD2 4.19Å; N442-Y460 HydrophobicContact CB-CE2 3.89Å
443K81.9Confident73Confident134 Ų13485.3 Ų85.358%0.58346%0.456SS*.  trans-89.57.3-179.2-66.6-179.7-180-177.10113.1R445 Y460 F472K443-R445 WeakPolarHBondContact O-CG 3.15Å; K443-R445 PolarHBondContact O-N 3.45Å; K443-Y460 VanDerWaalsContact CB-OH 3.29Å; K443-Y460 WeakPolarHBondContact CB-OH 3.42Å; K443-Y460 WeakPolarHBondContact CG-OH 3.3Å; K443-Y460 PolarHBondContact N-OH 2.99Å; K443-F472 HydrophobicContact CB-CD1 3.52Å; K443-F472 HydrophobicContact CB-CE1 3.64Å; K443-F472 HydrophobicContact CB-CG 4.09Å; K443-F472 HydrophobicContact CB-CZ 4.29Å; K443-F472 HydrophobicContact CD-CE1 4.16Å; K443-F472 HydrophobicContact CD-CZ 4.05Å; K443-F472 HydrophobicContact CG-CE1 4.49Å; K443-F472 WeakPolarHBondContact O-CB 3.08Å
444C85.6Confident72.6Confident21 Ų2188 Ų8814%0.14248%0.479CS..  trans-65.8127.9-179.3-540000110.2N442 A448 C462N442-C444 VanDerWaalsContact C-N 3.32Å; N442-C444 WeakPolarHBondContact OD1-CB 3.26Å; N442-C444 PolarHBondContact OD1-N 3.19Å; C444-A448 HydrophobicContact CB-CB 3.95Å; C444-C462 WeakPolarHBondContact CA-SG 3.3Å; C444-C462 HydrophobicContact CB-CB 3.72Å; C444-C462 WeakPolarHBondContact CB-SG 3.02Å; C444-C462 WeakPolarHBondContact SG-CA 3.32Å; C444-C462 WeakPolarHBondContact SG-CB 3.24Å; C444-C462 CovalentContact SG-SG 2.03Å; C444-C462 PolarHBondContact SG-SG 2.77Å
445R82.7Confident72.8Confident168 Ų16888.3 Ų88.363%0.63449%0.489SS*.  trans-109.2169.9-176-59-114.3-176-154.63110.3K443 G447 A448 F472 D474K443-R445 WeakPolarHBondContact O-CG 3.15Å; K443-R445 PolarHBondContact O-N 3.45Å; R445-G447 VanDerWaalsContact C-N 3.32Å; R445-G447 PolarHBondContact O-N 2.78Å; R445-A448 WeakPolarHBondContact O-CB 3.09Å; R445-A448 PolarHBondContact O-N 3.17Å; R445-F472 WeakPolarHBondContact CB-O 3.1Å; R445-F472 PolarHBondContact N-O 2.87Å; R445-D474 HydrophobicContact CB-CB 4.38Å; R445-D474 HydrophobicContact CG-CB 4.26Å
446N75.6Confident73.2Confident72 Ų7282.3 Ų82.339%0.38547%0.469SS..THydrogen-bonded Turntrans52.642.1169.6-57.6-32.9000114.7A448 P465 F468 C473N446-A448 VanDerWaalsContact C-N 3.26Å; N446-A448 PolarHBondContact O-N 3.08Å; N446-P465 WeakPolarHBondContact O-CG 3.34Å; N446-F468 HydrophobicContact CB-CD1 3.72Å; N446-F468 HydrophobicContact CB-CD2 3.99Å; N446-F468 HydrophobicContact CB-CE1 3.75Å; N446-F468 HydrophobicContact CB-CE2 4.03Å; N446-F468 HydrophobicContact CB-CG 3.83Å; N446-F468 HydrophobicContact CB-CZ 3.91Å; N446-F468 VanDerWaalsContact CG-CE1 3.45Å; N446-F468 WeakPolarHBondContact ND2-CD1 3.32Å; N446-F468 WeakPolarHBondContact ND2-CE1 3.47Å; N446-C473 WeakPolarHBondContact CB-O 3.08Å; N446-C473 PolarHBondContact ND2-O 3.41Å
447G75.6Confident73.5Confident72 Ų7280.4 Ų80.474%0.74247%0.468SS*.THydrogen-bonded Turntrans73.414.9177.800000114.6R445R445-G447 VanDerWaalsContact C-N 3.32Å; R445-G447 PolarHBondContact O-N 2.78Å
448A80.2Confident73.8Confident14 Ų1482.6 Ų82.612%0.11648%0.482CS..PPolyproline II helixtrans-66.9139.3177.200000112.6C444 R445 N446 C450 C462 K463 C473C444-A448 HydrophobicContact CB-CB 3.95Å; R445-A448 WeakPolarHBondContact O-CB 3.09Å; R445-A448 PolarHBondContact O-N 3.17Å; N446-A448 VanDerWaalsContact C-N 3.26Å; N446-A448 PolarHBondContact O-N 3.08Å; A448-C450 PolarHBondContact O-N 3.01Å; A448-C462 HydrophobicContact CB-CB 4.26Å; A448-K463 WeakPolarHBondContact CA-O 3Å; A448-K463 VanDerWaalsContact CB-O 3.25Å; A448-K463 WeakPolarHBondContact CB-O 3.24Å; A448-C473 HydrophobicContact CB-CB 3.62Å; A448-C473 WeakPolarHBondContact CB-SG 3.47Å
449T83.3Confident74.2Confident86 Ų8681 Ų8153%0.52847%0.471SS..EExtended strand (participates in β ladder)trans-82.2119.9-179.6-52.60000110.2T451 K463T449-T451 HydrophobicContact CG2-CG2 4.19Å; T449-K463 PolarHBondContact N-O 3.25Å; T449-K463 VanDerWaalsContact N-O 3.14Å; T449-K463 PolarHBondContact O-N 3.33Å
450C84.2Confident74.6Confident29 Ų2981 Ų8120%0.19646%0.463CS..EExtended strand (participates in β ladder)trans-82.9128.3174.5-176.60000110.5N442 A448 Y460N442-C450 HydrophobicContact CB-CB 4Å; N442-C450 WeakPolarHBondContact CB-SG 3.42Å; A448-C450 PolarHBondContact O-N 3.01Å; C450-Y460 VanDerWaalsContact SG-CD2 3.51Å
451T80.6Confident75.5Confident47 Ų4779.9 Ų79.929%0.28846%0.456SS..EExtended strand (participates in β ladder)trans-137.1149.817951.40000110.6T449 S453 Y460 I461T449-T451 HydrophobicContact CG2-CG2 4.19Å; T451-S453 PolarHBondContact O-N 2.03Å; T451-Y460 CarbonylContact O-C 3.4Å; T451-Y460 VanDerWaalsContact O-CA 3.24Å; T451-Y460 WeakPolarHBondContact O-CA 3.22Å; T451-Y460 WeakPolarHBondContact O-CB 3.18Å; T451-I461 PolarHBondContact N-O 3.15Å; T451-I461 PolarHBondContact O-N 3.36Å; T451-I461 PolarHBondContact OG1-O 2.75Å
452K74.3Confident76.5Confident122 Ų12277.2 Ų77.253%0.5343%0.426SS..EExtended strand (participates in β ladder)trans-57.3137.1172.2-172.2-179.2-179.8-177.40109.1E457K452-E457 IonicContact NZ-OE1 3.75Å; K452-E457 PolarHBondContact NZ-OE1 2.8Å
453S72.4Confident77Confident7 Ų780.6 Ų80.65%0.04944%0.437CS..  trans-62.4132.8174.7-177.30000109.7T451 D455 E459T451-S453 PolarHBondContact O-N 2.03Å; S453-D455 PolarHBondContact O-N 3.25Å; S453-D455 PolarHBondContact OG-N 3.43Å; S453-E459 VanDerWaalsContact CB-O 3.3Å; S453-E459 WeakPolarHBondContact CB-O 3.16Å; S453-E459 PolarHBondContact N-O 3.12Å
454P71.4Confident77.1Confident113 Ų11376.8 Ų76.873%0.73443%0.427SS*.THydrogen-bonded Turntrans-59.8-26.2169.8-19.130.9000112.3
455D74.2Confident76.8Confident145 Ų14578.2 Ų78.278%0.77544%0.436SS*.THydrogen-bonded Turntrans-96.7-11.7-169-56.8-48.3000113.5S453S453-D455 PolarHBondContact O-N 3.25Å; S453-D455 PolarHBondContact OG-N 3.43Å
456S66.2Low76.3Confident44 Ų4473.6 Ų73.631%0.30843%0.434SS..  trans-158.4132.5-175.6174.20000113.1A458 E459S456-A458 PolarHBondContact O-N 2.97Å; S456-A458 PolarHBondContact OG-N 2.02Å; S456-E459 PolarHBondContact O-N 2.73Å
457E65.1Low76.3Confident152 Ų15276.8 Ų76.871%0.7144%0.441SS*.THydrogen-bonded Turntrans-69.5-13.9173.8-66.4-150.9110.700114.5L438 K452L438-E457 WeakPolarHBondContact CD2-O 3.19Å; K452-E457 IonicContact NZ-OE1 3.75Å; K452-E457 PolarHBondContact NZ-OE1 2.8Å
458A65Low76.5Confident86 Ų8675.4 Ų75.471%0.71142%0.415SS*.THydrogen-bonded Turntrans-100.90.4-179.400000113.4S456S456-A458 PolarHBondContact O-N 2.97Å; S456-A458 PolarHBondContact OG-N 2.02Å
459E68.9Low76.5Confident98 Ų9878.4 Ų78.446%0.45843%0.432SS..  trans-125.2152.5-170.5-156.9170.8-157.300112.6S453 S456S453-E459 VanDerWaalsContact CB-O 3.3Å; S453-E459 WeakPolarHBondContact CB-O 3.16Å; S453-E459 PolarHBondContact N-O 3.12Å; S456-E459 PolarHBondContact O-N 2.73Å
460Y77.6Confident76.3Confident62 Ų6275.8 Ų75.824%0.24342%0.422CS..EExtended strand (participates in β ladder)trans-128.4154.4175.869.7-91000111.2N442 K443 C450 T451N442-Y460 HydrophobicContact CB-CD2 4.19Å; N442-Y460 HydrophobicContact CB-CE2 3.89Å; K443-Y460 VanDerWaalsContact CB-OH 3.29Å; K443-Y460 WeakPolarHBondContact CB-OH 3.42Å; K443-Y460 WeakPolarHBondContact CG-OH 3.3Å; K443-Y460 PolarHBondContact N-OH 2.99Å; C450-Y460 VanDerWaalsContact SG-CD2 3.51Å; T451-Y460 CarbonylContact O-C 3.4Å; T451-Y460 VanDerWaalsContact O-CA 3.24Å; T451-Y460 WeakPolarHBondContact O-CA 3.22Å; T451-Y460 WeakPolarHBondContact O-CB 3.18Å
461I82Confident76.3Confident70 Ų7081.7 Ų81.736%0.35945%0.445SS..EExtended strand (participates in β ladder)trans-123.2141-178.4-57.6177000110T451T451-I461 PolarHBondContact N-O 3.15Å; T451-I461 PolarHBondContact O-N 3.36Å; T451-I461 PolarHBondContact OG1-O 2.75Å
462C85.9Confident76.5Confident16 Ų1682.1 Ų82.111%0.10844%0.443CS..EExtended strand (participates in β ladder)trans-101.5123.5176.6-55.40000111.5C444 A448C444-C462 WeakPolarHBondContact CA-SG 3.3Å; C444-C462 HydrophobicContact CB-CB 3.72Å; C444-C462 WeakPolarHBondContact CB-SG 3.02Å; C444-C462 WeakPolarHBondContact SG-CA 3.32Å; C444-C462 WeakPolarHBondContact SG-CB 3.24Å; C444-C462 CovalentContact SG-SG 2.03Å; C444-C462 PolarHBondContact SG-SG 2.77Å; A448-C462 HydrophobicContact CB-CB 4.26Å
463K85Confident77Confident134 Ų13476.3 Ų76.358%0.58342%0.417SS*.EExtended strand (participates in β ladder)trans-94.1114.8173.3-65.9-176.7177.7-178.90111A448 T449A448-K463 WeakPolarHBondContact CA-O 3Å; A448-K463 VanDerWaalsContact CB-O 3.25Å; A448-K463 WeakPolarHBondContact CB-O 3.24Å; T449-K463 PolarHBondContact N-O 3.25Å; T449-K463 VanDerWaalsContact N-O 3.14Å; T449-K463 PolarHBondContact O-N 3.33Å
464C83.6Confident77.5Confident54 Ų5480 Ų8037%0.36544%0.437SS..PPolyproline II helixtrans-81.7137.8-173.2-510000113.5G470 C473C464-G470 PolarHBondContact SG-O 3.31Å; C464-G470 VanDerWaalsContact SG-O 3.41Å; C464-C473 WeakPolarHBondContact CA-SG 3.48Å; C464-C473 HydrophobicContact CB-CB 3.6Å; C464-C473 WeakPolarHBondContact CB-SG 3.22Å; C464-C473 PolarHBondContact N-SG 3.08Å; C464-C473 WeakPolarHBondContact SG-CA 3.34Å; C464-C473 WeakPolarHBondContact SG-CB 3.46Å; C464-C473 CovalentContact SG-SG 2.03Å; C464-C473 PolarHBondContact SG-SG 3.1Å
465P79.4Confident77.8Confident52 Ų5278 Ų7834%0.33842%0.422SS..PPolyproline II helixtrans-69.6167.3169.5-720.5000112.6N446 F468N446-P465 WeakPolarHBondContact O-CG 3.34Å; P465-F468 HydrophobicContact CB-CD2 4.46Å; P465-F468 HydrophobicContact CG-CD2 4.4Å; P465-F468 PolarHBondContact O-N 3.18Å
466A71.9Confident77.6Confident71 Ų7175 Ų7559%0.58740%0.403SS*.THydrogen-bonded Turntrans-54.2146169.500000110.5F468A466-F468 VanDerWaalsContact C-N 3.3Å; A466-F468 PolarHBondContact O-N 2.86Å
467Y76.3Confident77.8Confident138 Ų13877.7 Ų77.754%0.54141%0.413SS..THydrogen-bonded Turntrans76-0.2-177.6-38.3-72.4000116.7I477 P497Y467-I477 PolarHBondContact O-N 3.3Å; Y467-I477 VanDerWaalsContact O-N 3.16Å; Y467-P497 HydrophobicContact CD2-CB 4.44Å; Y467-P497 HydrophobicContact CG-CB 4.25Å
468F79Confident78.1Confident44 Ų4473.1 Ų73.119%0.19339%0.394CS..EExtended strand (participates in β ladder)trans-123.2150.1174.1-61.1-80.3000112.8N446 P465 A466 T475 E476 P497N446-F468 HydrophobicContact CB-CD1 3.72Å; N446-F468 HydrophobicContact CB-CD2 3.99Å; N446-F468 HydrophobicContact CB-CE1 3.75Å; N446-F468 HydrophobicContact CB-CE2 4.03Å; N446-F468 HydrophobicContact CB-CG 3.83Å; N446-F468 HydrophobicContact CB-CZ 3.91Å; N446-F468 VanDerWaalsContact CG-CE1 3.45Å; N446-F468 WeakPolarHBondContact ND2-CD1 3.32Å; N446-F468 WeakPolarHBondContact ND2-CE1 3.47Å; P465-F468 HydrophobicContact CB-CD2 4.46Å; P465-F468 HydrophobicContact CG-CD2 4.4Å; P465-F468 PolarHBondContact O-N 3.18Å; A466-F468 VanDerWaalsContact C-N 3.3Å; A466-F468 PolarHBondContact O-N 2.86Å; F468-T475 CarbonylContact C-O 3.55Å; F468-T475 VanDerWaalsContact CA-O 3.23Å; F468-T475 WeakPolarHBondContact CA-O 3.44Å; F468-E476 HydrophobicContact CD1-CB 4.27Å; F468-E476 HydrophobicContact CE1-CB 4.13Å; F468-E476 HydrophobicContact CE1-CG 4.21Å; F468-P497 HydrophobicContact CE2-CB 4.44Å; F468-P497 HydrophobicContact CE2-CG 4.11Å; F468-P497 HydrophobicContact CZ-CB 4.28Å; F468-P497 HydrophobicContact CZ-CG 3.74Å
469T80.1Confident78.3Confident77 Ų7770.2 Ų70.247%0.47237%0.368SS..EExtended strand (participates in β ladder)trans-141.3175.6178.2-169.40000111.3C473 D474 T475T469-C473 CarbonylContact O-C 3.49Å; T469-C473 WeakPolarHBondContact O-CA 3.26Å; T469-D474 PolarHBondContact O-N 3.01Å; T469-D474 VanDerWaalsContact O-N 3.16Å; T469-T475 HydrophobicContact CG2-CG2 3.74Å; T469-T475 PolarHBondContact N-O 3.36Å; T469-T475 WeakPolarHBondContact O-CB 3.05Å; T469-T475 PolarHBondContact O-N 3.28Å
470G80.2Confident78.9Confident31 Ų3166.9 Ų66.932%0.3236%0.355SS..SBendtrans99.8161.5-177.700000114.2C464 F472 C473C464-G470 PolarHBondContact SG-O 3.31Å; C464-G470 VanDerWaalsContact SG-O 3.41Å; G470-F472 PolarHBondContact O-N 3.02Å; G470-F472 VanDerWaalsContact O-N 3.15Å; G470-C473 PolarHBondContact O-N 2.02Å
471K82.4Confident79Confident153 Ų15371.8 Ų71.867%0.66538%0.38SS*.THydrogen-bonded Turntrans-56.7-30.8-178.6179.4174.1-179.6170.60112.9
472F86.7Confident78.7Confident56 Ų5673 Ų7325%0.24640%0.395CS..THydrogen-bonded Turntrans-113.411.7-179.2-61.1-61000112.2K443 R445 G470 D474K443-F472 HydrophobicContact CB-CD1 3.52Å; K443-F472 HydrophobicContact CB-CE1 3.64Å; K443-F472 HydrophobicContact CB-CG 4.09Å; K443-F472 HydrophobicContact CB-CZ 4.29Å; K443-F472 HydrophobicContact CD-CE1 4.16Å; K443-F472 HydrophobicContact CD-CZ 4.05Å; K443-F472 HydrophobicContact CG-CE1 4.49Å; K443-F472 WeakPolarHBondContact O-CB 3.08Å; R445-F472 WeakPolarHBondContact CB-O 3.1Å; R445-F472 PolarHBondContact N-O 2.87Å; G470-F472 PolarHBondContact O-N 3.02Å; G470-F472 VanDerWaalsContact O-N 3.15Å; F472-D474 VanDerWaalsContact C-N 3.26Å; F472-D474 PolarHBondContact O-N 2.88Å
473C83.9Confident78.5Confident0 Ų077.9 Ų77.90%042%0.424CS..SBendtrans58.638.1-178.4-45.10000112.9N446 A448 C464 T469 G470N446-C473 WeakPolarHBondContact CB-O 3.08Å; N446-C473 PolarHBondContact ND2-O 3.41Å; A448-C473 HydrophobicContact CB-CB 3.62Å; A448-C473 WeakPolarHBondContact CB-SG 3.47Å; C464-C473 WeakPolarHBondContact CA-SG 3.48Å; C464-C473 HydrophobicContact CB-CB 3.6Å; C464-C473 WeakPolarHBondContact CB-SG 3.22Å; C464-C473 PolarHBondContact N-SG 3.08Å; C464-C473 WeakPolarHBondContact SG-CA 3.34Å; C464-C473 WeakPolarHBondContact SG-CB 3.46Å; C464-C473 CovalentContact SG-SG 2.03Å; C464-C473 PolarHBondContact SG-SG 3.1Å; T469-C473 CarbonylContact O-C 3.49Å; T469-C473 WeakPolarHBondContact O-CA 3.26Å; G470-C473 PolarHBondContact O-N 2.02Å
474D83.6Confident78.4Confident85 Ų8572.6 Ų72.646%0.45540%0.403SS..  trans-97.4-8.5-170.754.5-26.4000114.2R445 T469 F472R445-D474 HydrophobicContact CB-CB 4.38Å; R445-D474 HydrophobicContact CG-CB 4.26Å; T469-D474 PolarHBondContact O-N 3.01Å; T469-D474 VanDerWaalsContact O-N 3.16Å; F472-D474 VanDerWaalsContact C-N 3.26Å; F472-D474 PolarHBondContact O-N 2.88Å
475T76.8Confident78.7Confident70 Ų7071 Ų7143%0.42939%0.392SS..EExtended strand (participates in β ladder)trans-108.9121.6-174.8-51.80000110.9F468 T469F468-T475 CarbonylContact C-O 3.55Å; F468-T475 VanDerWaalsContact CA-O 3.23Å; F468-T475 WeakPolarHBondContact CA-O 3.44Å; T469-T475 HydrophobicContact CG2-CG2 3.74Å; T469-T475 PolarHBondContact N-O 3.36Å; T469-T475 WeakPolarHBondContact O-CB 3.05Å; T469-T475 PolarHBondContact O-N 3.28Å
476E69.6Low78.9Confident82 Ų8270.5 Ų70.538%0.38339%0.393SS..EExtended strand (participates in β ladder)trans-87.6146.1175.7-170.7-174.9-174.300111.4F468F468-E476 HydrophobicContact CD1-CB 4.27Å; F468-E476 HydrophobicContact CE1-CB 4.13Å; F468-E476 HydrophobicContact CE1-CG 4.21Å
477I71Confident79.5Confident101 Ų10170.5 Ų70.552%0.51838%0.383SS..  trans-87.2125.4175.8-58.5175.4000110.3Y467 P479Y467-I477 PolarHBondContact O-N 3.3Å; Y467-I477 VanDerWaalsContact O-N 3.16Å; I477-P479 WeakPolarHBondContact O-CD 3.33Å
478D71.3Confident79.9Confident56 Ų5671 Ų7130%0.29940%0.395SS..  trans-87.3113.4-177.3-173.4-11.4000113.6C480 Q481 R493D478-C480 PolarHBondContact O-N 3.22Å; D478-C480 PolarHBondContact OD1-N 2.84Å; D478-Q481 HydrophobicContact CB-CG 4.23Å; D478-R493 VanDerWaalsContact OD1-CD 3.31Å; D478-R493 WeakPolarHBondContact OD1-CD 3.36Å; D478-R493 IonicContact OD1-NE 3.46Å; D478-R493 PolarHBondContact OD1-NE 2.89Å; D478-R493 IonicContact OD2-CZ 3.36Å; D478-R493 IonicContact OD2-NE 3.73Å; D478-R493 PolarHBondContact OD2-NE 2.68Å; D478-R493 IonicContact OD2-NH2 3.46Å
479P69.7Low80Confident25 Ų2569.6 Ų69.616%0.16239%0.393CS..G310 helixtrans-74.8-12.1179.430.5-36.7000115.5I477 S482 R493I477-P479 WeakPolarHBondContact O-CD 3.33Å; P479-S482 PolarHBondContact O-OG 3.43Å; P479-R493 HydrophobicContact CG-CG 4.08Å
480C81.2Confident80.4Confident27 Ų2769.2 Ų69.218%0.18239%0.393CS..G310 helixtrans-84.7-7.2179-77.50000113.7D478 S482 V483 C491D478-C480 PolarHBondContact O-N 3.22Å; D478-C480 PolarHBondContact OD1-N 2.84Å; C480-S482 PolarHBondContact O-N 2.97Å; C480-V483 PolarHBondContact O-N 3.41Å; C480-C491 VanDerWaalsContact CA-SG 3.56Å; C480-C491 HydrophobicContact CB-CB 3.96Å; C480-C491 WeakPolarHBondContact CB-SG 3.49Å; C480-C491 WeakPolarHBondContact SG-CB 3.1Å; C480-C491 CovalentContact SG-SG 2.06Å; C480-C491 PolarHBondContact SG-SG 2.91Å
481Q79.5Confident80.8Confident165 Ų16569.7 Ų69.777%0.77139%0.391SS*.G310 helixtrans-65.4-18177.1-70.8-142.1-14.100114D478D478-Q481 HydrophobicContact CB-CG 4.23Å
482S75.1Confident81Confident96 Ų9670 Ų7067%0.67139%0.388SS*.G310 helixtrans-88.67.817756.40000114.8P479 C480P479-S482 PolarHBondContact O-OG 3.43Å; C480-S482 PolarHBondContact O-N 2.97Å
483V81.5Confident80.6Confident119 Ų11973.9 Ų73.972%0.72140%0.401SS*.  trans45.762.6178.1-163.30000113.8C480 C485C480-V483 PolarHBondContact O-N 3.41Å; V483-C485 PolarHBondContact O-N 2.85Å
484P83.7Confident80.2Confident23 Ų2380 Ų8015%0.14942%0.424CS..  trans-77.9-7.3-17030.1-35.4000116.1C491 Y500 N512P484-C491 HydrophobicContact CG-CB 4.49Å; P484-Y500 HydrophobicContact CB-CD2 4.08Å; P484-Y500 HydrophobicContact CB-CE2 3.58Å; P484-Y500 HydrophobicContact CG-CD2 3.56Å; P484-Y500 HydrophobicContact CG-CE2 3.63Å; P484-Y500 HydrophobicContact CG-CG 4.13Å; P484-N512 VanDerWaalsContact O-CB 3.24Å; P484-N512 WeakPolarHBondContact O-CB 3.43Å; P484-N512 PolarHBondContact O-OD1 2.82Å
485C89.1Confident79.5Confident20 Ų2085.5 Ų85.514%0.13545%0.447CS..  trans-105.5126.6-171.3-490000113V483 G489 C491 C502V483-C485 PolarHBondContact O-N 2.85Å; C485-G489 VanDerWaalsContact CB-O 3.31Å; C485-G489 WeakPolarHBondContact CB-O 3.37Å; C485-C491 VanDerWaalsContact SG-CA 3.57Å; C485-C502 WeakPolarHBondContact CA-SG 3.26Å; C485-C502 HydrophobicContact CB-CB 3.69Å; C485-C502 WeakPolarHBondContact CB-SG 3.19Å; C485-C502 WeakPolarHBondContact SG-CA 3.21Å; C485-C502 WeakPolarHBondContact SG-CB 3.16Å; C485-C502 CovalentContact SG-SG 2.03Å; C485-C502 PolarHBondContact SG-SG 2.07Å
486A85.2Confident78.7Confident42 Ų4288 Ų8835%0.34746%0.456SS..  trans-88.1175.7176.900000112.8N488 G489 N512 C513A486-N488 VanDerWaalsContact C-N 3.31Å; A486-N488 PolarHBondContact O-N 2.76Å; A486-N488 VanDerWaalsContact O-N 3.17Å; A486-G489 WeakPolarHBondContact O-CA 3.26Å; A486-G489 PolarHBondContact O-N 3.19Å; A486-N512 WeakPolarHBondContact CA-O 3.49Å; A486-N512 WeakPolarHBondContact CB-O 3.04Å; A486-N512 PolarHBondContact N-O 3.15Å; A486-C513 WeakPolarHBondContact O-CB 3.47Å
487N83.8Confident78.4Confident70 Ų7086.2 Ų86.237%0.37445%0.451SS..THydrogen-bonded Turntrans48.144.4174-62.1-40.4000115.3G489 T505 Y508 C513N487-G489 PolarHBondContact O-N 2.82Å; N487-T505 PolarHBondContact O-OG1 2.89Å; N487-Y508 HydrophobicContact CB-CD1 3.83Å; N487-Y508 HydrophobicContact CB-CD2 4.09Å; N487-Y508 HydrophobicContact CB-CE1 4.03Å; N487-Y508 HydrophobicContact CB-CE2 4.27Å; N487-Y508 HydrophobicContact CB-CG 3.85Å; N487-Y508 VanDerWaalsContact ND2-CD1 3.27Å; N487-Y508 WeakPolarHBondContact ND2-CD1 3.22Å; N487-C513 WeakPolarHBondContact CB-O 3.42Å; N487-C513 PolarHBondContact ND2-O 3.07Å
488N84.5Confident78Confident150 Ų15083 Ų8380%0.80244%0.443SS*.THydrogen-bonded Turntrans6024.6-175.6-98.115000114.1A486 T505A486-N488 VanDerWaalsContact C-N 3.31Å; A486-N488 PolarHBondContact O-N 2.76Å; A486-N488 VanDerWaalsContact O-N 3.17Å; N488-T505 HydrophobicContact CB-CG2 4.1Å
489G82.2Confident78.1Confident14 Ų1484.7 Ų84.714%0.14445%0.449CS..PPolyproline II helixtrans-64.2136.217200000111.5C485 A486 N487 V503C485-G489 VanDerWaalsContact CB-O 3.31Å; C485-G489 WeakPolarHBondContact CB-O 3.37Å; A486-G489 WeakPolarHBondContact O-CA 3.26Å; A486-G489 PolarHBondContact O-N 3.19Å; N487-G489 PolarHBondContact O-N 2.82Å; G489-V503 CarbonylContact C-O 3.56Å; G489-V503 WeakPolarHBondContact CA-O 3.04Å
490S88.3Confident78.7Confident69 Ų6986.8 Ų86.848%0.48345%0.454SS..EExtended strand (participates in β ladder)trans-91.6119.1178.5-67.10000110.9V503S490-V503 PolarHBondContact N-O 3.13Å; S490-V503 PolarHBondContact O-N 3.12Å
491C87.7Confident78.9Confident41 Ų4188 Ų8828%0.27746%0.459SS..EExtended strand (participates in β ladder)trans-71.2128.7173.5-169.20000110.5C480 P484 C485 D501C480-C491 VanDerWaalsContact CA-SG 3.56Å; C480-C491 HydrophobicContact CB-CB 3.96Å; C480-C491 WeakPolarHBondContact CB-SG 3.49Å; C480-C491 WeakPolarHBondContact SG-CB 3.1Å; C480-C491 CovalentContact SG-SG 2.06Å; C480-C491 PolarHBondContact SG-SG 2.91Å; P484-C491 HydrophobicContact CG-CB 4.49Å; C485-C491 VanDerWaalsContact SG-CA 3.57Å; C491-D501 CarbonylContact C-O 3.49Å; C491-D501 WeakPolarHBondContact CA-O 3.37Å
492R86.9Confident79.3Confident160 Ų16081.2 Ų81.260%0.60443%0.43SS*.EExtended strand (participates in β ladder)trans-121.5128.8173-66.9-170.8176-178.11.6109.2Y500 D501 V503R492-Y500 CarbonylContact O-C 3.5Å; R492-Y500 VanDerWaalsContact O-CA 3.29Å; R492-Y500 WeakPolarHBondContact O-CA 3.19Å; R492-D501 HydrophobicContact CB-CB 4.33Å; R492-D501 PolarHBondContact N-O 3.24Å; R492-D501 PolarHBondContact O-N 3.38Å; R492-V503 HydrophobicContact CG-CG2 3.98Å
493R77.5Confident79.9Confident137 Ų13779.4 Ų79.452%0.51741%0.414SS..EExtended strand (participates in β ladder)trans-65.2139.6165.5-80.8-171.9-90.2152.8-6.4109.5D478 P479D478-R493 VanDerWaalsContact OD1-CD 3.31Å; D478-R493 WeakPolarHBondContact OD1-CD 3.36Å; D478-R493 IonicContact OD1-NE 3.46Å; D478-R493 PolarHBondContact OD1-NE 2.89Å; D478-R493 IonicContact OD2-CZ 3.36Å; D478-R493 IonicContact OD2-NE 3.73Å; D478-R493 PolarHBondContact OD2-NE 2.68Å; D478-R493 IonicContact OD2-NH2 3.46Å; P479-R493 HydrophobicContact CG-CG 4.08Å
494R75.4Confident80Confident127 Ų12775.6 Ų75.648%0.47939%0.392SS..  trans-89.3169.2171.5-71.8-127.2-174-1462.5110.8M496 Q499 D501R494-M496 PolarHBondContact O-N 3.49Å; R494-Q499 HydrophobicContact CB-CB 3.58Å; R494-Q499 HydrophobicContact CG-CB 4.02Å; R494-Q499 PolarHBondContact N-O 3.24Å; R494-D501 IonicContact CZ-OD1 2.79Å; R494-D501 IonicContact CZ-OD2 2.93Å; R494-D501 IonicContact NE-OD1 3.59Å; R494-D501 PolarHBondContact NE-OD1 3.36Å; R494-D501 IonicContact NE-OD2 3.35Å; R494-D501 PolarHBondContact NE-OD2 2.08Å; R494-D501 IonicContact NH1-OD2 2.79Å; R494-D501 IonicContact NH2-OD1 3.1Å; R494-D501 PolarHBondContact NH2-OD1 2.78Å; R494-D501 IonicContact NH2-OD2 2.84Å; R494-D501 PolarHBondContact NH2-OD2 3.02Å
495E70Confident79.8Confident201 Ų20177 Ų7794%0.93940%0.4SS*.SBendtrans-63.4-21.9179.4-64.9-178.1168.100113.6
496M60.1Low79.3Confident123 Ų12382.5 Ų82.561%0.60643%0.434SS*.SBendtrans-91.3132.1175.8-79-179.5168.400111.5R494 G498 Q499R494-M496 PolarHBondContact O-N 3.49Å; M496-G498 PolarHBondContact O-N 3.17Å; M496-Q499 HydrophobicContact CB-CG 4.44Å; M496-Q499 PolarHBondContact O-N 3.22Å; M496-Q499 VanDerWaalsContact O-N 3.13Å
497P62Low78.7Confident45 Ų4583.3 Ų83.329%0.29243%0.432SS..THydrogen-bonded Turntrans-52126.4174.2-25.733.3000111.5Y467 F468Y467-P497 HydrophobicContact CD2-CB 4.44Å; Y467-P497 HydrophobicContact CG-CB 4.25Å; F468-P497 HydrophobicContact CE2-CB 4.44Å; F468-P497 HydrophobicContact CE2-CG 4.11Å; F468-P497 HydrophobicContact CZ-CB 4.28Å; F468-P497 HydrophobicContact CZ-CG 3.74Å
498G63.2Low78.6Confident34 Ų3484 Ų8435%0.35143%0.43SS..THydrogen-bonded Turntrans87.7-0.3179.600000116.9M496M496-G498 PolarHBondContact O-N 3.17Å
499Q73.7Confident78.3Confident91 Ų9180.2 Ų80.243%0.42541%0.412SS..  trans-97.8145.5174.1-83.8-176.510.100113.5R494 M496R494-Q499 HydrophobicContact CB-CB 3.58Å; R494-Q499 HydrophobicContact CG-CB 4.02Å; R494-Q499 PolarHBondContact N-O 3.24Å; M496-Q499 HydrophobicContact CB-CG 4.44Å; M496-Q499 PolarHBondContact O-N 3.22Å; M496-Q499 VanDerWaalsContact O-N 3.13Å
500Y81.7Confident78.2Confident69 Ų6980.8 Ų80.827%0.27142%0.418SS..EExtended strand (participates in β ladder)trans-134154.9175.274.4-85.5000111.7P484 R492 N512P484-Y500 HydrophobicContact CB-CD2 4.08Å; P484-Y500 HydrophobicContact CB-CE2 3.58Å; P484-Y500 HydrophobicContact CG-CD2 3.56Å; P484-Y500 HydrophobicContact CG-CE2 3.63Å; P484-Y500 HydrophobicContact CG-CG 4.13Å; R492-Y500 CarbonylContact O-C 3.5Å; R492-Y500 VanDerWaalsContact O-CA 3.29Å; R492-Y500 WeakPolarHBondContact O-CA 3.19Å; Y500-N512 PolarHBondContact OH-OD1 3.42Å
501D85.9Confident77.9Confident53 Ų5385 Ų8528%0.28343%0.428SS..EExtended strand (participates in β ladder)trans-124.4140.4170.8-93.1-5.8000110.4C491 R492 R494C491-D501 CarbonylContact C-O 3.49Å; C491-D501 WeakPolarHBondContact CA-O 3.37Å; R492-D501 HydrophobicContact CB-CB 4.33Å; R492-D501 PolarHBondContact N-O 3.24Å; R492-D501 PolarHBondContact O-N 3.38Å; R494-D501 IonicContact CZ-OD1 2.79Å; R494-D501 IonicContact CZ-OD2 2.93Å; R494-D501 IonicContact NE-OD1 3.59Å; R494-D501 PolarHBondContact NE-OD1 3.36Å; R494-D501 IonicContact NE-OD2 3.35Å; R494-D501 PolarHBondContact NE-OD2 2.08Å; R494-D501 IonicContact NH1-OD2 2.79Å; R494-D501 IonicContact NH2-OD1 3.1Å; R494-D501 PolarHBondContact NH2-OD1 2.78Å; R494-D501 IonicContact NH2-OD2 2.84Å; R494-D501 PolarHBondContact NH2-OD2 3.02Å
502C87.6Confident77.9Confident22 Ų2285.7 Ų85.715%0.14943%0.429CS..EExtended strand (participates in β ladder)trans-98.3117.3166.2-66.90000109.9C485 C504 K511C485-C502 WeakPolarHBondContact CA-SG 3.26Å; C485-C502 HydrophobicContact CB-CB 3.69Å; C485-C502 WeakPolarHBondContact CB-SG 3.19Å; C485-C502 WeakPolarHBondContact SG-CA 3.21Å; C485-C502 WeakPolarHBondContact SG-CB 3.16Å; C485-C502 CovalentContact SG-SG 2.03Å; C485-C502 PolarHBondContact SG-SG 2.07Å; C502-C504 PolarHBondContact O-N 3.34Å; C502-K511 WeakPolarHBondContact CB-O 3.43Å
503V87.8Confident77.8Confident58 Ų5878.1 Ų78.135%0.35240%0.4SS..EExtended strand (participates in β ladder)trans-87106.5170.8-179.90000108.3G489 S490 R492G489-V503 CarbonylContact C-O 3.56Å; G489-V503 WeakPolarHBondContact CA-O 3.04Å; S490-V503 PolarHBondContact N-O 3.13Å; S490-V503 PolarHBondContact O-N 3.12Å; R492-V503 HydrophobicContact CG-CG2 3.98Å
504C84Confident78.2Confident38 Ų3876.1 Ų76.126%0.25740%0.396SS..  trans-78.7149.6-176.9-51.30000112.3C502 Y508 C513C502-C504 PolarHBondContact O-N 3.34Å; C504-Y508 VanDerWaalsContact CB-O 3.24Å; C504-Y508 WeakPolarHBondContact CB-O 3.49Å; C504-C513 WeakPolarHBondContact CA-SG 3.49Å; C504-C513 HydrophobicContact CB-CB 3.65Å; C504-C513 WeakPolarHBondContact CB-SG 3.28Å; C504-C513 PolarHBondContact N-SG 3.5Å; C504-C513 VanDerWaalsContact N-SG 3.42Å; C504-C513 WeakPolarHBondContact SG-CA 3.4Å; C504-C513 WeakPolarHBondContact SG-CB 3.45Å; C504-C513 CovalentContact SG-SG 2.04Å; C504-C513 PolarHBondContact SG-SG 3.42Å
505T79.9Confident78.2Confident52 Ų5274.6 Ų74.632%0.31940%0.397SS..  trans-68.9157.4171.945.60000110.1N487 N488 L507 Y508N487-T505 PolarHBondContact O-OG1 2.89Å; N488-T505 HydrophobicContact CB-CG2 4.1Å; T505-L507 PolarHBondContact O-N 3.49Å; T505-Y508 PolarHBondContact O-N 3.06Å; T505-Y508 WeakPolarHBondContact OG1-CD2 3.01Å
506T77.5Confident78.3Confident137 Ų13771.3 Ų71.384%0.8438%0.382SS*.THydrogen-bonded Turntrans-58.5-4.3-165.643.80000117
507L73.5Confident78.8Confident59 Ų5969.4 Ų69.431%0.30937%0.374SS..THydrogen-bonded Turntrans-119.81-178.4-63.2172.5000113T505 E516 I517 P537T505-L507 PolarHBondContact O-N 3.49Å; L507-E516 WeakPolarHBondContact O-CA 2.98Å; L507-I517 PolarHBondContact O-N 3.43Å; L507-P537 HydrophobicContact CD1-CB 3.93Å
508Y81.2Confident79.3Confident84 Ų8470 Ų7033%0.32937%0.374SS..EExtended strand (participates in β ladder)trans-127.1149.8-173.8-60.4-90.8000112.6N487 C504 T505 L515N487-Y508 HydrophobicContact CB-CD1 3.83Å; N487-Y508 HydrophobicContact CB-CD2 4.09Å; N487-Y508 HydrophobicContact CB-CE1 4.03Å; N487-Y508 HydrophobicContact CB-CE2 4.27Å; N487-Y508 HydrophobicContact CB-CG 3.85Å; N487-Y508 VanDerWaalsContact ND2-CD1 3.27Å; N487-Y508 WeakPolarHBondContact ND2-CD1 3.22Å; C504-Y508 VanDerWaalsContact CB-O 3.24Å; C504-Y508 WeakPolarHBondContact CB-O 3.49Å; T505-Y508 PolarHBondContact O-N 3.06Å; T505-Y508 WeakPolarHBondContact OG1-CD2 3.01Å; Y508-L515 CarbonylContact C-O 3.47Å; Y508-L515 WeakPolarHBondContact CA-O 3.49Å
509T78.7Confident79.7Confident71 Ų7169.5 Ų69.544%0.43637%0.365SS..EExtended strand (participates in β ladder)trans-139.4-177.9179.2-170.70000110C513 E514 L515 I517T509-C513 CarbonylContact O-C 3.5Å; T509-C513 WeakPolarHBondContact O-CA 3.04Å; T509-E514 PolarHBondContact O-N 2.76Å; T509-L515 HydrophobicContact CG2-CB 3.59Å; T509-L515 HydrophobicContact CG2-CD1 4.24Å; T509-L515 PolarHBondContact N-O 2.91Å; T509-L515 WeakPolarHBondContact O-CB 3.21Å; T509-L515 PolarHBondContact O-N 3.45Å; T509-I517 HydrophobicContact CG2-CG1 4.14Å
510G79.8Confident80.1Confident25 Ų2566.6 Ų66.626%0.25835%0.354SS..SBendtrans101.2163.6-173.100000113.1N512 C513 E514G510-N512 PolarHBondContact O-N 2.02Å; G510-C513 PolarHBondContact O-N 3.04Å; G510-E514 WeakPolarHBondContact CA-OE1 3.46Å
511K81.6Confident79.9Confident159 Ų15970.2 Ų70.269%0.69138%0.377SS*.THydrogen-bonded Turntrans-64.8-31.2-173.1-177.5179175.9-1770111.9C502 E514C502-K511 WeakPolarHBondContact CB-O 3.43Å; K511-E514 PolarHBondContact N-OE1 3.24Å; K511-E514 PolarHBondContact N-OE2 2.69Å
512N87.3Confident79.4Confident55 Ų5574.9 Ų74.929%0.29440%0.402SS..THydrogen-bonded Turntrans-119.624.5178.5-63.9-19.6000110.3P484 A486 Y500 G510 E514P484-N512 VanDerWaalsContact O-CB 3.24Å; P484-N512 WeakPolarHBondContact O-CB 3.43Å; P484-N512 PolarHBondContact O-OD1 2.82Å; A486-N512 WeakPolarHBondContact CA-O 3.49Å; A486-N512 WeakPolarHBondContact CB-O 3.04Å; A486-N512 PolarHBondContact N-O 3.15Å; Y500-N512 PolarHBondContact OH-OD1 3.42Å; G510-N512 PolarHBondContact O-N 2.02Å; N512-E514 WeakPolarHBondContact CA-OE2 3.26Å; N512-E514 WeakPolarHBondContact CB-OE2 3.44Å; N512-E514 PolarHBondContact N-OE2 3.04Å; N512-E514 PolarHBondContact O-N 2.82Å
513C85.8Confident79.1Confident0 Ų077.4 Ų77.40%041%0.412CS..SBendtrans62.434.5178.6-50.20000116.1A486 N487 C504 T509 G510A486-C513 WeakPolarHBondContact O-CB 3.47Å; N487-C513 WeakPolarHBondContact CB-O 3.42Å; N487-C513 PolarHBondContact ND2-O 3.07Å; C504-C513 WeakPolarHBondContact CA-SG 3.49Å; C504-C513 HydrophobicContact CB-CB 3.65Å; C504-C513 WeakPolarHBondContact CB-SG 3.28Å; C504-C513 PolarHBondContact N-SG 3.5Å; C504-C513 VanDerWaalsContact N-SG 3.42Å; C504-C513 WeakPolarHBondContact SG-CA 3.4Å; C504-C513 WeakPolarHBondContact SG-CB 3.45Å; C504-C513 CovalentContact SG-SG 2.04Å; C504-C513 PolarHBondContact SG-SG 3.42Å; T509-C513 CarbonylContact O-C 3.5Å; T509-C513 WeakPolarHBondContact O-CA 3.04Å; G510-C513 PolarHBondContact O-N 3.04Å
514E85.3Confident79.1Confident95 Ų9577.2 Ų77.244%0.44441%0.411SS..  trans-89.3-12.1-172.266.3-76.217900116.6T509 G510 K511 N512T509-E514 PolarHBondContact O-N 2.76Å; G510-E514 WeakPolarHBondContact CA-OE1 3.46Å; K511-E514 PolarHBondContact N-OE1 3.24Å; K511-E514 PolarHBondContact N-OE2 2.69Å; N512-E514 WeakPolarHBondContact CA-OE2 3.26Å; N512-E514 WeakPolarHBondContact CB-OE2 3.44Å; N512-E514 PolarHBondContact N-OE2 3.04Å; N512-E514 PolarHBondContact O-N 2.82Å
515L75.4Confident79.3Confident95 Ų9576.2 Ų76.250%0.49740%0.404SS..EExtended strand (participates in β ladder)trans-110.7138-171.4-61173.3000112.3Y508 T509Y508-L515 CarbonylContact C-O 3.47Å; Y508-L515 WeakPolarHBondContact CA-O 3.49Å; T509-L515 HydrophobicContact CG2-CB 3.59Å; T509-L515 HydrophobicContact CG2-CD1 4.24Å; T509-L515 PolarHBondContact N-O 2.91Å; T509-L515 WeakPolarHBondContact O-CB 3.21Å; T509-L515 PolarHBondContact O-N 3.45Å
516E73.1Confident79.5Confident132 Ų13278 Ų7862%0.61741%0.409SS*.EExtended strand (participates in β ladder)trans-83.9141.9172.1-171.9-177.2174.900111.6L507L507-E516 WeakPolarHBondContact O-CA 2.98Å
517I70.5Confident79.6Confident84 Ų8474.6 Ų74.643%0.43139%0.385SS..  trans-84.8125.1-179.6-59.4172.6000110.9L507 T509 P519L507-I517 PolarHBondContact O-N 3.43Å; T509-I517 HydrophobicContact CG2-CG1 4.14Å; I517-P519 WeakPolarHBondContact O-CD 2.99Å
518D72.4Confident80.1Confident58 Ų5879.5 Ų79.531%0.3141%0.412SS..  trans-76.5115.7174-172-20.1000111.5C520 L521 K533D518-C520 PolarHBondContact O-N 3.49Å; D518-C520 PolarHBondContact OD1-N 2.73Å; D518-L521 HydrophobicContact CB-CB 4.47Å; D518-L521 HydrophobicContact CB-CD1 3.74Å; D518-L521 HydrophobicContact CB-CG 3.84Å; D518-L521 WeakPolarHBondContact O-CB 3.39Å; D518-L521 PolarHBondContact O-N 3.36Å; D518-L521 VanDerWaalsContact O-N 3.09Å; D518-K533 WeakPolarHBondContact OD1-CE 3.14Å; D518-K533 IonicContact OD1-NZ 3.44Å; D518-K533 IonicContact OD2-NZ 2.82Å
519P70.7Confident80.2Confident22 Ų2276 Ų7614%0.14340%0.401CS..THydrogen-bonded Turntrans-68-15.2-178.227.6-34.1000114I517 K533 E539I517-P519 WeakPolarHBondContact O-CD 2.99Å; P519-K533 HydrophobicContact CG-CG 4.19Å; P519-E539 WeakPolarHBondContact CG-O 3.29Å
520C81.8Confident80.7Confident31 Ų3176.8 Ų76.821%0.20941%0.405CS..THydrogen-bonded Turntrans-87.4-6.6172.8-78.70000113.9D518 N522 H523 C531D518-C520 PolarHBondContact O-N 3.49Å; D518-C520 PolarHBondContact OD1-N 2.73Å; C520-N522 PolarHBondContact O-N 3.42Å; C520-H523 PolarHBondContact O-CD2 2.03Å; C520-C531 VanDerWaalsContact CA-SG 3.51Å; C520-C531 HydrophobicContact CB-CB 4.06Å; C520-C531 WeakPolarHBondContact CB-SG 3.3Å; C520-C531 VanDerWaalsContact SG-C 3.55Å; C520-C531 WeakPolarHBondContact SG-CB 3Å; C520-C531 CovalentContact SG-SG 2.08Å; C520-C531 PolarHBondContact SG-SG 3.25Å
521L78.8Confident81.1Confident145 Ų14576.8 Ų76.876%0.75940%0.401SS*.THydrogen-bonded Turntrans-72.9-18.4171.7-75.3172.2000112.8D518D518-L521 HydrophobicContact CB-CB 4.47Å; D518-L521 HydrophobicContact CB-CD1 3.74Å; D518-L521 HydrophobicContact CB-CG 3.84Å; D518-L521 WeakPolarHBondContact O-CB 3.39Å; D518-L521 PolarHBondContact O-N 3.36Å; D518-L521 VanDerWaalsContact O-N 3.09Å
522N74.4Confident81.4Confident151 Ų15171.8 Ų71.881%0.80738%0.384SS*.THydrogen-bonded Turntrans-137.336-177.2-119-0.3000111.8C520C520-N522 PolarHBondContact O-N 3.42Å
523H82.9Confident81Confident74 Ų7475.3 Ų75.334%0.34340%0.397SS..  trans-67.7154.5178.168.765.3000111.6C520 C525 C531 Y540C520-H523 PolarHBondContact O-CD2 2.03Å; H523-C525 PolarHBondContact ND1-N 2.92Å; H523-C531 HydrophobicContact CB-CB 4.1Å; H523-C531 WeakPolarHBondContact CB-SG 3.32Å; H523-C531 WeakPolarHBondContact CD2-CB 3.39Å; H523-Y540 HydrophobicContact CB-CD2 3.85Å; H523-Y540 HydrophobicContact CB-CE2 3.92Å; H523-Y540 HydrophobicContact CB-CG 4.35Å
524T86.9Confident80.5Confident55 Ų5576.7 Ų76.734%0.33741%0.41SS..  trans-104.815.517562.90000114Q526 Y540 K552T524-Q526 WeakPolarHBondContact O-CG 3Å; T524-Q526 PolarHBondContact O-N 3.25Å; T524-Y540 PolarHBondContact N-OH 2.83Å; T524-Y540 PolarHBondContact OG1-OH 3.16Å; T524-K552 WeakPolarHBondContact O-CB 3.2Å; T524-K552 WeakPolarHBondContact OG1-CD 3.43Å; T524-K552 WeakPolarHBondContact OG1-CE 3.27Å; T524-K552 PolarHBondContact OG1-NZ 3.06Å
525C87.6Confident79.9Confident16 Ų1681.5 Ų81.511%0.10843%0.433CS..  trans-57.5129.7171.9-49.70000111H523 A529 C542H523-C525 PolarHBondContact ND1-N 2.92Å; C525-A529 HydrophobicContact CB-CB 4Å; C525-C542 WeakPolarHBondContact CA-SG 3.13Å; C525-C542 HydrophobicContact CB-CB 3.73Å; C525-C542 WeakPolarHBondContact CB-SG 3.46Å; C525-C542 VanDerWaalsContact SG-CA 3.52Å; C525-C542 WeakPolarHBondContact SG-CB 3Å; C525-C542 CovalentContact SG-SG 2.03Å; C525-C542 PolarHBondContact SG-SG 3.34Å
526Q83.5Confident79.4Confident91 Ų9184 Ų8443%0.42544%0.44SS..  trans-108.6170.4-178-55.4-171.43.100110.3T524 N528 A529 K552 Q554T524-Q526 WeakPolarHBondContact O-CG 3Å; T524-Q526 PolarHBondContact O-N 3.25Å; Q526-N528 PolarHBondContact O-N 2.83Å; Q526-A529 WeakPolarHBondContact O-CB 3.17Å; Q526-A529 PolarHBondContact O-N 3.45Å; Q526-A529 VanDerWaalsContact O-N 3.08Å; Q526-K552 WeakPolarHBondContact CA-O 3.36Å; Q526-K552 WeakPolarHBondContact CB-O 3.18Å; Q526-K552 HydrophobicContact CG-CB 4.45Å; Q526-K552 PolarHBondContact N-O 3.14Å; Q526-Q554 HydrophobicContact CG-CB 4.34Å
527N81.2Confident79Confident64 Ų6482.2 Ų82.234%0.34244%0.44SS..THydrogen-bonded Turntrans54.745.7170.8-60.2-38.8000115A529 P545 F548 C553N527-A529 PolarHBondContact O-N 2.71Å; N527-A529 VanDerWaalsContact O-N 3.14Å; N527-P545 WeakPolarHBondContact O-CG 3.44Å; N527-F548 HydrophobicContact CB-CB 4.36Å; N527-F548 HydrophobicContact CB-CD1 3.47Å; N527-F548 VanDerWaalsContact CB-CD1 3.47Å; N527-F548 HydrophobicContact CB-CD2 3.98Å; N527-F548 HydrophobicContact CB-CE1 3.59Å; N527-F548 HydrophobicContact CB-CE2 4.1Å; N527-F548 HydrophobicContact CB-CG 3.65Å; N527-F548 HydrophobicContact CB-CZ 3.91Å; N527-F548 WeakPolarHBondContact ND2-CD1 3.33Å; N527-F548 WeakPolarHBondContact ND2-CE1 3.39Å; N527-C553 WeakPolarHBondContact CB-O 3.49Å; N527-C553 PolarHBondContact ND2-O 3.15Å
528N83.8Confident78.8Confident163 Ų16380.2 Ų80.287%0.87244%0.44SS*.THydrogen-bonded Turntrans56.825.7-178.9-871000114.5Q526Q526-N528 PolarHBondContact O-N 2.83Å
529A83.2Confident78.9Confident11 Ų1181.7 Ų81.79%0.09145%0.445CS..PPolyproline II helixtrans-67.5138.6172.600000112C525 Q526 N527 C531 C542 L543 C553C525-A529 HydrophobicContact CB-CB 4Å; Q526-A529 WeakPolarHBondContact O-CB 3.17Å; Q526-A529 PolarHBondContact O-N 3.45Å; Q526-A529 VanDerWaalsContact O-N 3.08Å; N527-A529 PolarHBondContact O-N 2.71Å; N527-A529 VanDerWaalsContact O-N 3.14Å; A529-C531 PolarHBondContact O-N 3.09Å; A529-C542 HydrophobicContact CB-CB 4.36Å; A529-L543 VanDerWaalsContact CA-O 3.23Å; A529-L543 WeakPolarHBondContact CA-O 3.09Å; A529-L543 VanDerWaalsContact CB-O 3.3Å; A529-L543 WeakPolarHBondContact CB-O 3.42Å; A529-C553 HydrophobicContact CB-CB 3.65Å; A529-C553 WeakPolarHBondContact CB-SG 3.21Å
530T88.7Confident79.5Confident87 Ų8784.3 Ų84.353%0.53445%0.453SS..EExtended strand (participates in β ladder)trans-78.9121.4-179.6-52.10000109.9L543T530-L543 PolarHBondContact N-O 2.91Å; T530-L543 VanDerWaalsContact N-O 3.14Å; T530-L543 PolarHBondContact O-N 3.01Å
531C89.2Confident79.7Confident25 Ų2587.6 Ų87.617%0.16947%0.468CS..EExtended strand (participates in β ladder)trans-81.6134172.5-176.70000111.5C520 H523 A529 L541C520-C531 VanDerWaalsContact CA-SG 3.51Å; C520-C531 HydrophobicContact CB-CB 4.06Å; C520-C531 WeakPolarHBondContact CB-SG 3.3Å; C520-C531 VanDerWaalsContact SG-C 3.55Å; C520-C531 WeakPolarHBondContact SG-CB 3Å; C520-C531 CovalentContact SG-SG 2.08Å; C520-C531 PolarHBondContact SG-SG 3.25Å; H523-C531 HydrophobicContact CB-CB 4.1Å; H523-C531 WeakPolarHBondContact CB-SG 3.32Å; H523-C531 WeakPolarHBondContact CD2-CB 3.39Å; A529-C531 PolarHBondContact O-N 3.09Å; C531-L541 CarbonylContact C-O 3.58Å; C531-L541 WeakPolarHBondContact CA-O 3.49Å
532T87.5Confident80.2Confident53 Ų5381.4 Ų81.433%0.32544%0.436SS..EExtended strand (participates in β ladder)trans-129.3148170.359.80000110.7Y540 L541 L543T532-Y540 CarbonylContact O-C 3.53Å; T532-Y540 VanDerWaalsContact O-CA 3.24Å; T532-Y540 WeakPolarHBondContact O-CA 3.46Å; T532-L541 PolarHBondContact N-O 2.95Å; T532-L541 PolarHBondContact O-N 2.04Å; T532-L543 HydrophobicContact CG2-CD1 4.23Å
533K79.1Confident80.8Confident130 Ų13078.5 Ų78.557%0.56542%0.42SS*.EExtended strand (participates in β ladder)trans-64.6134.9175.6-68.8-172.7179.3-175.50110D518 P519D518-K533 WeakPolarHBondContact OD1-CE 3.14Å; D518-K533 IonicContact OD1-NZ 3.44Å; D518-K533 IonicContact OD2-NZ 2.82Å; P519-K533 HydrophobicContact CG-CG 4.19Å
534G74.5Confident80.8Confident28 Ų2877.6 Ų77.629%0.28942%0.422SS..  trans-76.1-177.1177.100000113K536 E539G534-K536 VanDerWaalsContact C-N 3.32Å; G534-K536 PolarHBondContact O-N 2.94Å; G534-E539 PolarHBondContact N-O 3.08Å
535Q73.9Confident80.5Confident196 Ų19676.8 Ų76.892%0.91642%0.418SS*.SBendtrans-78.1-18.2-174.8-70.5-171.5-20.500112.9E539Q535-E539 PolarHBondContact N-OE2 3.36Å
536K64.2Low79.9Confident147 Ų14780.9 Ų80.964%0.63944%0.444SS*.SBendtrans-113.2149.4178.7-65.7175.1-176.4170.30111.9G534 G538 E539G534-K536 VanDerWaalsContact C-N 3.32Å; G534-K536 PolarHBondContact O-N 2.94Å; K536-G538 PolarHBondContact O-N 2.74Å; K536-E539 HydrophobicContact CB-CB 4.36Å; K536-E539 PolarHBondContact N-OE2 3.45Å; K536-E539 WeakPolarHBondContact O-CB 3.32Å; K536-E539 PolarHBondContact O-N 2.89Å
537P63.4Low79.3Confident95 Ų9581.3 Ų81.362%0.61745%0.445SS*.THydrogen-bonded Turntrans-52.3123.2170.5-24.133.4000110.8L507L507-P537 HydrophobicContact CD1-CB 3.93Å
538G66.3Low79.2Confident43 Ų4380.3 Ų80.344%0.44344%0.437SS..THydrogen-bonded Turntrans92.3-2-177.100000116.6K536K536-G538 PolarHBondContact O-N 2.74Å
539E75.2Confident78.9Confident89 Ų8976.3 Ų76.342%0.41642%0.419SS..  trans-96148.9-179.7-164.2177.5-143.400112P519 G534 Q535 K536P519-E539 WeakPolarHBondContact CG-O 3.29Å; G534-E539 PolarHBondContact N-O 3.08Å; Q535-E539 PolarHBondContact N-OE2 3.36Å; K536-E539 HydrophobicContact CB-CB 4.36Å; K536-E539 PolarHBondContact N-OE2 3.45Å; K536-E539 WeakPolarHBondContact O-CB 3.32Å; K536-E539 PolarHBondContact O-N 2.89Å
540Y83.1Confident78.6Confident76 Ų7677.3 Ų77.330%0.29843%0.43SS..EExtended strand (participates in β ladder)trans-142.5156174.469.2-85.1000112.1H523 T524 T532H523-Y540 HydrophobicContact CB-CD2 3.85Å; H523-Y540 HydrophobicContact CB-CE2 3.92Å; H523-Y540 HydrophobicContact CB-CG 4.35Å; T524-Y540 PolarHBondContact N-OH 2.83Å; T524-Y540 PolarHBondContact OG1-OH 3.16Å; T532-Y540 CarbonylContact O-C 3.53Å; T532-Y540 VanDerWaalsContact O-CA 3.24Å; T532-Y540 WeakPolarHBondContact O-CA 3.46Å
541L86.8Confident78.3Confident100 Ų10081.6 Ų81.652%0.52444%0.444SS..EExtended strand (participates in β ladder)trans-124.9138.2179.3176.170.4000110.5C531 T532 L543C531-L541 CarbonylContact C-O 3.58Å; C531-L541 WeakPolarHBondContact CA-O 3.49Å; T532-L541 PolarHBondContact N-O 2.95Å; T532-L541 PolarHBondContact O-N 2.04Å; L541-L543 HydrophobicContact CD2-CD2 4.28Å
542C88.3Confident78.2Confident15 Ų1584.1 Ų84.110%0.10145%0.452CS..EExtended strand (participates in β ladder)trans-104.3122.5176.3-55.70000111.4C525 A529C525-C542 WeakPolarHBondContact CA-SG 3.13Å; C525-C542 HydrophobicContact CB-CB 3.73Å; C525-C542 WeakPolarHBondContact CB-SG 3.46Å; C525-C542 VanDerWaalsContact SG-CA 3.52Å; C525-C542 WeakPolarHBondContact SG-CB 3Å; C525-C542 CovalentContact SG-SG 2.03Å; C525-C542 PolarHBondContact SG-SG 3.34Å; A529-C542 HydrophobicContact CB-CB 4.36Å
543L87.1Confident78Confident90 Ų9081.6 Ų81.647%0.47144%0.436SS..EExtended strand (participates in β ladder)trans-95.7111.1175-61.6172.4000110.2A529 T530 T532 L541A529-L543 VanDerWaalsContact CA-O 3.23Å; A529-L543 WeakPolarHBondContact CA-O 3.09Å; A529-L543 VanDerWaalsContact CB-O 3.3Å; A529-L543 WeakPolarHBondContact CB-O 3.42Å; T530-L543 PolarHBondContact N-O 2.91Å; T530-L543 VanDerWaalsContact N-O 3.14Å; T530-L543 PolarHBondContact O-N 3.01Å; T532-L543 HydrophobicContact CG2-CD1 4.23Å; L541-L543 HydrophobicContact CD2-CD2 4.28Å
544C84Confident78.2Confident55 Ų5579.3 Ų79.337%0.37243%0.428SS..PPolyproline II helixtrans-77.1133-173.5-52.50000112.8G550 C553C544-G550 PolarHBondContact SG-O 3.09Å; C544-C553 WeakPolarHBondContact CA-SG 3.43Å; C544-C553 HydrophobicContact CB-CB 3.67Å; C544-C553 WeakPolarHBondContact CB-SG 3.36Å; C544-C553 PolarHBondContact N-SG 3.22Å; C544-C553 VanDerWaalsContact N-SG 3.37Å; C544-C553 WeakPolarHBondContact SG-CA 3.45Å; C544-C553 WeakPolarHBondContact SG-CB 3.47Å; C544-C553 CovalentContact SG-SG 2.04Å; C544-C553 PolarHBondContact SG-SG 3.2Å
545P80.2Confident78.3Confident39 Ų3981.1 Ų81.125%0.25343%0.434SS..PPolyproline II helixtrans-68.6163.1169.718.8-17000111.4N527 F547 F548N527-P545 WeakPolarHBondContact O-CG 3.44Å; P545-F547 PolarHBondContact O-N 3.26Å; P545-F548 HydrophobicContact CG-CD2 3.95Å; P545-F548 PolarHBondContact O-N 3.08Å
546P75.3Confident78Confident102 Ų10278 Ų7866%0.66242%0.419SS*.THydrogen-bonded Turntrans-50.4143.2174-2533.9000111.3F548P546-F548 VanDerWaalsContact C-N 3.3Å; P546-F548 PolarHBondContact O-N 3.14Å
547F71.1Confident78.2Confident100 Ų10074.7 Ų74.744%0.43941%0.411SS..THydrogen-bonded Turntrans73.38-179.7-43.1-81000116.6P545 V557 P577P545-F547 PolarHBondContact O-N 3.26Å; F547-V557 PolarHBondContact O-N 2.9Å; F547-P577 HydrophobicContact CB-CB 3.47Å; F547-P577 VanDerWaalsContact CB-CB 3.47Å; F547-P577 HydrophobicContact CD1-CB 4.05Å; F547-P577 HydrophobicContact CD2-CB 3.32Å; F547-P577 HydrophobicContact CD2-CG 4.22Å; F547-P577 HydrophobicContact CE2-CB 4.01Å; F547-P577 HydrophobicContact CG-CB 3.33Å
548F78Confident78.4Confident43 Ų4374.2 Ų74.219%0.18940%0.403CS..EExtended strand (participates in β ladder)trans-124147.1171.1-62.5-81.4000112N527 P545 P546 C553 T555 E556N527-F548 HydrophobicContact CB-CB 4.36Å; N527-F548 HydrophobicContact CB-CD1 3.47Å; N527-F548 VanDerWaalsContact CB-CD1 3.47Å; N527-F548 HydrophobicContact CB-CD2 3.98Å; N527-F548 HydrophobicContact CB-CE1 3.59Å; N527-F548 HydrophobicContact CB-CE2 4.1Å; N527-F548 HydrophobicContact CB-CG 3.65Å; N527-F548 HydrophobicContact CB-CZ 3.91Å; N527-F548 WeakPolarHBondContact ND2-CD1 3.33Å; N527-F548 WeakPolarHBondContact ND2-CE1 3.39Å; P545-F548 HydrophobicContact CG-CD2 3.95Å; P545-F548 PolarHBondContact O-N 3.08Å; P546-F548 VanDerWaalsContact C-N 3.3Å; P546-F548 PolarHBondContact O-N 3.14Å; F548-C553 HydrophobicContact CB-CB 4.49Å; F548-T555 CarbonylContact C-O 3.54Å; F548-T555 VanDerWaalsContact CA-O 3.28Å; F548-T555 WeakPolarHBondContact CA-O 3.29Å; F548-E556 HydrophobicContact CD1-CB 4.2Å; F548-E556 HydrophobicContact CD1-CG 4.33Å; F548-E556 HydrophobicContact CE1-CB 3.97Å; F548-E556 HydrophobicContact CE1-CG 3.79Å; F548-E556 HydrophobicContact CZ-CG 4.37Å
549T78.9Confident78.6Confident79 Ų7973.7 Ų73.749%0.48539%0.392SS..EExtended strand (participates in β ladder)trans-142.3171.4-179.2-170.30000112C553 Q554 T555T549-C553 CarbonylContact O-C 3.45Å; T549-C553 VanDerWaalsContact O-C 3.3Å; T549-C553 WeakPolarHBondContact O-CA 3.17Å; T549-Q554 PolarHBondContact O-N 2.69Å; T549-T555 HydrophobicContact CG2-CG2 3.88Å; T549-T555 PolarHBondContact N-O 3.37Å; T549-T555 WeakPolarHBondContact O-CB 3.48Å; T549-T555 PolarHBondContact O-N 2.04Å
550G76.1Confident78.7Confident31 Ų3170.7 Ų70.732%0.3238%0.38SS..SBendtrans99.7162.2-17600000114.2C544 K552 C553C544-G550 PolarHBondContact SG-O 3.09Å; G550-K552 PolarHBondContact O-N 3.3Å; G550-K552 VanDerWaalsContact O-N 3.16Å; G550-C553 PolarHBondContact O-N 3.39Å
551E83.3Confident78Confident177 Ų17773.9 Ų73.983%0.82740%0.401SS*.THydrogen-bonded Turntrans-56.5-29.9-179.3-83.9-168.7146.900114.1
552K85.4Confident77.3Confident78 Ų7876 Ų7634%0.33941%0.413SS..THydrogen-bonded Turntrans-110.410.6178.4-58.6177.9-177.6-1580111.2T524 Q526 G550 Q554T524-K552 WeakPolarHBondContact O-CB 3.2Å; T524-K552 WeakPolarHBondContact OG1-CD 3.43Å; T524-K552 WeakPolarHBondContact OG1-CE 3.27Å; T524-K552 PolarHBondContact OG1-NZ 3.06Å; Q526-K552 WeakPolarHBondContact CA-O 3.36Å; Q526-K552 WeakPolarHBondContact CB-O 3.18Å; Q526-K552 HydrophobicContact CG-CB 4.45Å; Q526-K552 PolarHBondContact N-O 3.14Å; G550-K552 PolarHBondContact O-N 3.3Å; G550-K552 VanDerWaalsContact O-N 3.16Å; K552-Q554 VanDerWaalsContact C-OE1 3.31Å; K552-Q554 VanDerWaalsContact CA-OE1 3.31Å; K552-Q554 VanDerWaalsContact CB-OE1 3.32Å; K552-Q554 PolarHBondContact O-N 3.49Å
553C84.7Confident76.8Confident0 Ų078.9 Ų78.90%043%0.425CS..SBendtrans5732-175.2-46.70000113.2N527 A529 C544 F548 T549 G550N527-C553 WeakPolarHBondContact CB-O 3.49Å; N527-C553 PolarHBondContact ND2-O 3.15Å; A529-C553 HydrophobicContact CB-CB 3.65Å; A529-C553 WeakPolarHBondContact CB-SG 3.21Å; C544-C553 WeakPolarHBondContact CA-SG 3.43Å; C544-C553 HydrophobicContact CB-CB 3.67Å; C544-C553 WeakPolarHBondContact CB-SG 3.36Å; C544-C553 PolarHBondContact N-SG 3.22Å; C544-C553 VanDerWaalsContact N-SG 3.37Å; C544-C553 WeakPolarHBondContact SG-CA 3.45Å; C544-C553 WeakPolarHBondContact SG-CB 3.47Å; C544-C553 CovalentContact SG-SG 2.04Å; C544-C553 PolarHBondContact SG-SG 3.2Å; F548-C553 HydrophobicContact CB-CB 4.49Å; T549-C553 CarbonylContact O-C 3.45Å; T549-C553 VanDerWaalsContact O-C 3.3Å; T549-C553 WeakPolarHBondContact O-CA 3.17Å; G550-C553 PolarHBondContact O-N 3.39Å
554Q83.3Confident76.7Confident82 Ų8281.2 Ų81.238%0.38343%0.431SS..  trans-79.8-19.6-17368.4-83.313.400114.6Q526 T549 K552Q526-Q554 HydrophobicContact CG-CB 4.34Å; T549-Q554 PolarHBondContact O-N 2.69Å; K552-Q554 VanDerWaalsContact C-OE1 3.31Å; K552-Q554 VanDerWaalsContact CA-OE1 3.31Å; K552-Q554 VanDerWaalsContact CB-OE1 3.32Å; K552-Q554 PolarHBondContact O-N 3.49Å
555T76Confident76.8Confident67 Ų6779.5 Ų79.541%0.41142%0.419SS..EExtended strand (participates in β ladder)trans-100.7115.1-169.2-50.60000109.6F548 T549F548-T555 CarbonylContact C-O 3.54Å; F548-T555 VanDerWaalsContact CA-O 3.28Å; F548-T555 WeakPolarHBondContact CA-O 3.29Å; T549-T555 HydrophobicContact CG2-CG2 3.88Å; T549-T555 PolarHBondContact N-O 3.37Å; T549-T555 WeakPolarHBondContact O-CB 3.48Å; T549-T555 PolarHBondContact O-N 2.04Å
556E68.4Low76.9Confident130 Ų13082.5 Ų82.561%0.60743%0.431SS*.EExtended strand (participates in β ladder)trans-75.9137.7171.2-161.6170.6-15800109.8F548 D558F548-E556 HydrophobicContact CD1-CB 4.2Å; F548-E556 HydrophobicContact CD1-CG 4.33Å; F548-E556 HydrophobicContact CE1-CB 3.97Å; F548-E556 HydrophobicContact CE1-CG 3.79Å; F548-E556 HydrophobicContact CZ-CG 4.37Å; E556-D558 PolarHBondContact O-N 3.43Å
557V68.4Low77.1Confident77 Ų7781.5 Ų81.547%0.46742%0.421SS..PPolyproline II helixtrans-80.3116.3178.7178.10000109.4F547 P559F547-V557 PolarHBondContact O-N 2.9Å; V557-P559 WeakPolarHBondContact O-CD 3.35Å
558D67.5Low77.2Confident85 Ų8580.3 Ų80.346%0.45544%0.436SS..PPolyproline II helixtrans-68.7116-178.5-177.8-4.9000112.2E556 C560 I561E556-D558 PolarHBondContact O-N 3.43Å; D558-C560 PolarHBondContact O-N 2.51Å; D558-C560 WeakPolarHBondContact OD1-CB 3.45Å; D558-C560 PolarHBondContact OD1-N 3.47Å; D558-I561 HydrophobicContact CB-CD1 3.83Å; D558-I561 HydrophobicContact CB-CG1 3.94Å
559P69.4Low77.3Confident32 Ų3278.5 Ų78.521%0.20843%0.43CS..THydrogen-bonded Turntrans-72.5-6.9179.530.4-34.6000114.4V557 A573V557-P559 WeakPolarHBondContact O-CD 3.35Å; P559-A573 HydrophobicContact CG-CB 3.75Å
560C76.9Confident77.6Confident26 Ų2680 Ų8018%0.17644%0.435CS..THydrogen-bonded Turntrans-95.8-2-179.6-720000114.5D558 D562 H563 C571D558-C560 PolarHBondContact O-N 2.51Å; D558-C560 WeakPolarHBondContact OD1-CB 3.45Å; D558-C560 PolarHBondContact OD1-N 3.47Å; C560-D562 PolarHBondContact O-N 2.9Å; C560-D562 VanDerWaalsContact O-N 3.16Å; C560-H563 PolarHBondContact O-CD2 2.74Å; C560-H563 VanDerWaalsContact O-CD2 3.25Å; C560-C571 VanDerWaalsContact CA-SG 3.56Å; C560-C571 HydrophobicContact CB-CB 3.91Å; C560-C571 WeakPolarHBondContact CB-SG 3.37Å; C560-C571 WeakPolarHBondContact SG-CB 3.02Å; C560-C571 CovalentContact SG-SG 2.06Å; C560-C571 PolarHBondContact SG-SG 3.12Å
561I68.1Low78Confident143 Ų14379.2 Ų79.273%0.73342%0.424SS*.THydrogen-bonded Turntrans-71.6-3.8-179.9-68.8-178000113.8D558D558-I561 HydrophobicContact CB-CD1 3.83Å; D558-I561 HydrophobicContact CB-CG1 3.94Å
562D72.3Confident78Confident144 Ų14473.1 Ų73.177%0.7740%0.399SS*.THydrogen-bonded Turntrans-152.248.5169.9-170.926.7000112C560C560-D562 PolarHBondContact O-N 2.9Å; C560-D562 VanDerWaalsContact O-N 3.16Å
563H78.4Confident77.4Confident76 Ų7672.8 Ų72.835%0.35241%0.411SS..  trans-75154.2-174.570.261.5000113.8C560 C565 C571 Y580C560-H563 PolarHBondContact O-CD2 2.74Å; C560-H563 VanDerWaalsContact O-CD2 3.25Å; H563-C565 PolarHBondContact ND1-N 3.39Å; H563-C571 HydrophobicContact CB-CB 3.88Å; H563-C571 WeakPolarHBondContact CB-SG 3.03Å; H563-C571 WeakPolarHBondContact CD2-CB 3.24Å; H563-Y580 HydrophobicContact CB-CD2 4.33Å; H563-Y580 HydrophobicContact CB-CE2 4.3Å
564K84.3Confident76.4Confident139 Ų13974.4 Ų74.460%0.60442%0.424SS*.  trans-104.621.2178.8-56.3-139.5-178.8-154.90115.6M566 R592K564-M566 PolarHBondContact O-N 2.81Å; K564-R592 WeakPolarHBondContact O-CD 3.05Å
565C86.7Confident75.1Confident19 Ų1974.6 Ų74.613%0.12845%0.448CS..  trans-65.2127.6175.3-51.90000111.4H563 G569 C582H563-C565 PolarHBondContact ND1-N 3.39Å; C565-G569 WeakPolarHBondContact CB-O 3.39Å; C565-C582 WeakPolarHBondContact CA-SG 2.99Å; C565-C582 HydrophobicContact CB-CB 3.77Å; C565-C582 WeakPolarHBondContact CB-SG 3.16Å; C565-C582 VanDerWaalsContact SG-CA 3.53Å; C565-C582 WeakPolarHBondContact SG-CB 3.49Å; C565-C582 CovalentContact SG-SG 2.03Å; C565-C582 PolarHBondContact SG-SG 3.49Å
566M81.8Confident74.1Confident102 Ų10273 Ų7350%0.50245%0.445SS..  trans-97.7171.8179-62.8-179.7148.900111.2K564 G568 G569 R592 C593 E594K564-M566 PolarHBondContact O-N 2.81Å; M566-G568 PolarHBondContact O-N 3.22Å; M566-G568 VanDerWaalsContact O-N 3.07Å; M566-G569 PolarHBondContact O-N 2.77Å; M566-R592 WeakPolarHBondContact CA-O 3.39Å; M566-R592 VanDerWaalsContact CB-O 3.29Å; M566-R592 WeakPolarHBondContact CB-O 3.21Å; M566-R592 PolarHBondContact N-O 2.05Å; M566-C593 WeakPolarHBondContact O-CB 3.47Å; M566-E594 HydrophobicContact SD-CB 4.15Å
567N79.4Confident73.7Confident82 Ų8270 Ų7044%0.43944%0.437SS..THydrogen-bonded Turntrans51.436172.1-60.4-35.6000115.1G569 F588 C593N567-G569 VanDerWaalsContact C-N 3.3Å; N567-G569 PolarHBondContact O-N 3.24Å; N567-F588 HydrophobicContact CB-CD1 3.87Å; N567-F588 HydrophobicContact CB-CD2 3.85Å; N567-F588 HydrophobicContact CB-CE1 3.92Å; N567-F588 HydrophobicContact CB-CE2 3.91Å; N567-F588 HydrophobicContact CB-CG 3.83Å; N567-F588 HydrophobicContact CB-CZ 3.94Å; N567-F588 VanDerWaalsContact ND2-CD1 3.31Å; N567-F588 WeakPolarHBondContact ND2-CD1 3.23Å; N567-F588 WeakPolarHBondContact ND2-CE1 3.08Å; N567-C593 PolarHBondContact ND2-O 3.42Å
568G74.8Confident73.4Confident74 Ų7468.2 Ų68.276%0.76344%0.435SS*.THydrogen-bonded Turntrans71.918.5179.800000114.7M566M566-G568 PolarHBondContact O-N 3.22Å; M566-G568 VanDerWaalsContact O-N 3.07Å
569G79.2Confident73.5Confident6 Ų669.5 Ų69.56%0.06244%0.438CS..PPolyproline II helixtrans-63132.1175.400000112.3C565 M566 N567 L583C565-G569 WeakPolarHBondContact CB-O 3.39Å; M566-G569 PolarHBondContact O-N 2.77Å; N567-G569 VanDerWaalsContact C-N 3.3Å; N567-G569 PolarHBondContact O-N 3.24Å; G569-L583 CarbonylContact C-O 3.38Å; G569-L583 VanDerWaalsContact CA-O 3.32Å; G569-L583 WeakPolarHBondContact CA-O 3.23Å
570N84.3Confident74Confident109 Ų10972.2 Ų72.258%0.58345%0.445SS*.EExtended strand (participates in β ladder)trans-83.6121.5-176.7-162.913.6000110.3L583N570-L583 HydrophobicContact CB-CB 4.3Å; N570-L583 PolarHBondContact N-O 3.21Å; N570-L583 PolarHBondContact O-N 2.95Å
571C85.8Confident74.4Confident15 Ų1574.2 Ų74.210%0.10146%0.456CS..EExtended strand (participates in β ladder)trans-76.4130177.7-179.80000110.4C560 H563 T581C560-C571 VanDerWaalsContact CA-SG 3.56Å; C560-C571 HydrophobicContact CB-CB 3.91Å; C560-C571 WeakPolarHBondContact CB-SG 3.37Å; C560-C571 WeakPolarHBondContact SG-CB 3.02Å; C560-C571 CovalentContact SG-SG 2.06Å; C560-C571 PolarHBondContact SG-SG 3.12Å; H563-C571 HydrophobicContact CB-CB 3.88Å; H563-C571 WeakPolarHBondContact CB-SG 3.03Å; H563-C571 WeakPolarHBondContact CD2-CB 3.24Å; C571-T581 WeakPolarHBondContact CA-O 3.49Å
572T83.6Confident75.3Confident49 Ų4968.2 Ų68.230%0.30143%0.426SS..EExtended strand (participates in β ladder)trans-130.1134.417160.30000109.9A574 Y580 T581 L583T572-A574 PolarHBondContact O-N 2.93Å; T572-Y580 CarbonylContact O-C 3.45Å; T572-Y580 WeakPolarHBondContact O-CA 3.05Å; T572-T581 PolarHBondContact N-O 2.87Å; T572-T581 PolarHBondContact O-N 3.36Å; T572-T581 WeakPolarHBondContact OG1-CG2 3.39Å; T572-L583 HydrophobicContact CG2-CD1 3.55Å; T572-L583 HydrophobicContact CG2-CG 4.26Å
573A73.1Confident75.9Confident71 Ų7165.9 Ų65.959%0.58741%0.414SS*.EExtended strand (participates in β ladder)trans-55.2132.2170.100000110P559 Q579P559-A573 HydrophobicContact CG-CB 3.75Å; A573-Q579 WeakPolarHBondContact CA-O 3.42Å
574A62.7Low76.1Confident34 Ų3464.3 Ų64.328%0.28141%0.411SS..  trans-141.9122.1-174.200000111.9T572 G576 Q579T572-A574 PolarHBondContact O-N 2.93Å; A574-G576 VanDerWaalsContact C-N 3.32Å; A574-G576 PolarHBondContact O-N 2.92Å; A574-Q579 PolarHBondContact N-O 2.94Å; A574-Q579 WeakPolarHBondContact O-CB 3.41Å; A574-Q579 PolarHBondContact O-OE1 2.86Å
575G56.2Low75.9Confident86 Ų8662.6 Ų62.689%0.88740%0.404SS*.SBendtrans82.3-14.6160.900000117.6
576G55.9Low75.5Confident33 Ų3370.9 Ų70.934%0.3443%0.433SS..SBendtrans170.5173.1172.300000114.1A574 G578 Q579A574-G576 VanDerWaalsContact C-N 3.32Å; A574-G576 PolarHBondContact O-N 2.92Å; G576-G578 PolarHBondContact O-N 2.94Å; G576-Q579 PolarHBondContact O-N 2.94Å; G576-Q579 VanDerWaalsContact O-N 3.07Å
577P58.4Low75.1Confident68 Ų6867.6 Ų67.644%0.44242%0.416SS..THydrogen-bonded Turntrans-58.4124.4179.9-20.531.8000111F547F547-P577 HydrophobicContact CB-CB 3.47Å; F547-P577 VanDerWaalsContact CB-CB 3.47Å; F547-P577 HydrophobicContact CD1-CB 4.05Å; F547-P577 HydrophobicContact CD2-CB 3.32Å; F547-P577 HydrophobicContact CD2-CG 4.22Å; F547-P577 HydrophobicContact CE2-CB 4.01Å; F547-P577 HydrophobicContact CG-CB 3.33Å
578G62.5Low75.2Confident40 Ų4065.6 Ų65.641%0.41240%0.404SS..THydrogen-bonded Turntrans85.30.4-177.700000116.5G576G576-G578 PolarHBondContact O-N 2.94Å
579Q70.1Confident75.4Confident112 Ų11265.6 Ų65.652%0.52339%0.389SS..  trans-101.7139.7178.8-70.7-175.9-9.100112.5A573 A574 G576A573-Q579 WeakPolarHBondContact CA-O 3.42Å; A574-Q579 PolarHBondContact N-O 2.94Å; A574-Q579 WeakPolarHBondContact O-CB 3.41Å; A574-Q579 PolarHBondContact O-OE1 2.86Å; G576-Q579 PolarHBondContact O-N 2.94Å; G576-Q579 VanDerWaalsContact O-N 3.07Å
580Y79.8Confident75.4Confident89 Ų8966.7 Ų66.735%0.34940%0.4SS..EExtended strand (participates in β ladder)trans-131.1153.9176.271.7-85.6000112H563 T572H563-Y580 HydrophobicContact CB-CD2 4.33Å; H563-Y580 HydrophobicContact CB-CE2 4.3Å; T572-Y580 CarbonylContact O-C 3.45Å; T572-Y580 WeakPolarHBondContact O-CA 3.05Å
581T84.8Confident75.3Confident68 Ų6870.6 Ų70.642%0.41741%0.412SS..EExtended strand (participates in β ladder)trans-121.3146.7170.4-1220000109.1C571 T572 L583C571-T581 WeakPolarHBondContact CA-O 3.49Å; T572-T581 PolarHBondContact N-O 2.87Å; T572-T581 PolarHBondContact O-N 3.36Å; T572-T581 WeakPolarHBondContact OG1-CG2 3.39Å; T581-L583 HydrophobicContact CG2-CG 4.44Å
582C86.8Confident75.3Confident16 Ų1675.5 Ų75.511%0.10843%0.428CS..EExtended strand (participates in β ladder)trans-98.4115.6172.7-600000109.5C565 C584C565-C582 WeakPolarHBondContact CA-SG 2.99Å; C565-C582 HydrophobicContact CB-CB 3.77Å; C565-C582 WeakPolarHBondContact CB-SG 3.16Å; C565-C582 VanDerWaalsContact SG-CA 3.53Å; C565-C582 WeakPolarHBondContact SG-CB 3.49Å; C565-C582 CovalentContact SG-SG 2.03Å; C565-C582 PolarHBondContact SG-SG 3.49Å; C582-C584 PolarHBondContact O-N 3.09Å
583L85.5Confident75.4Confident96 Ų9673.2 Ų73.250%0.50341%0.414SS..EExtended strand (participates in β ladder)trans-81.6105.1168.5-69.3172000108.7G569 N570 T572 T581G569-L583 CarbonylContact C-O 3.38Å; G569-L583 VanDerWaalsContact CA-O 3.32Å; G569-L583 WeakPolarHBondContact CA-O 3.23Å; N570-L583 HydrophobicContact CB-CB 4.3Å; N570-L583 PolarHBondContact N-O 3.21Å; N570-L583 PolarHBondContact O-N 2.95Å; T572-L583 HydrophobicContact CG2-CD1 3.55Å; T572-L583 HydrophobicContact CG2-CG 4.26Å; T581-L583 HydrophobicContact CG2-CG 4.44Å
584C82.6Confident76Confident43 Ų4373.7 Ų73.729%0.29140%0.404SS..  trans-74.9141.2-176.2-55.50000112.3C582 F588 G590 C593C582-C584 PolarHBondContact O-N 3.09Å; C584-F588 HydrophobicContact CB-CB 4.48Å; C584-F588 VanDerWaalsContact CB-O 3.24Å; C584-F588 WeakPolarHBondContact CB-O 3.35Å; C584-G590 PolarHBondContact SG-O 3.4Å; C584-C593 WeakPolarHBondContact CA-SG 3.08Å; C584-C593 HydrophobicContact CB-CB 3.66Å; C584-C593 WeakPolarHBondContact CB-SG 3.02Å; C584-C593 WeakPolarHBondContact SG-CA 3.16Å; C584-C593 WeakPolarHBondContact SG-CB 3.02Å; C584-C593 CovalentContact SG-SG 2.05Å; C584-C593 PolarHBondContact SG-SG 3.46Å
585H79.2Confident76.7Confident102 Ų10275.4 Ų75.447%0.47241%0.411SS..  trans-59.3150.4169.5-164.4-82.1000109.4F587 F588H585-F587 AromaticContact CE1-CD2 3.76Å; H585-F587 AromaticContact CE1-CE2 3.82Å; H585-F587 AromaticContact ND1-CD2 3.5Å; H585-F587 WeakPolarHBondContact ND1-CD2 3.3Å; H585-F587 PolarHBondContact O-N 3.45Å; H585-F588 HydrophobicContact CB-CD2 4.29Å; H585-F588 PolarHBondContact O-N 3.27Å
586R78.7Confident77.5Confident193 Ų19376.9 Ų76.973%0.72840%0.395SS*.THydrogen-bonded Turntrans-56.4-4.4-167.675.5-179.4-147.5-174.34.7117.2
587F72.9Confident78.1Confident34 Ų3479 Ų7915%0.14940%0.398CS..THydrogen-bonded Turntrans-113.7-0.9-177.6-51.7-52.8000113.3H585 I597 P617H585-F587 AromaticContact CE1-CD2 3.76Å; H585-F587 AromaticContact CE1-CE2 3.82Å; H585-F587 AromaticContact ND1-CD2 3.5Å; H585-F587 WeakPolarHBondContact ND1-CD2 3.3Å; H585-F587 PolarHBondContact O-N 3.45Å; F587-I597 PolarHBondContact O-N 3.35Å; F587-P617 HydrophobicContact CB-CB 3.88Å; F587-P617 VanDerWaalsContact CD1-O 3.27Å; F587-P617 WeakPolarHBondContact CD1-O 3.36Å; F587-P617 HydrophobicContact CD2-CB 4.23Å; F587-P617 WeakPolarHBondContact CD2-O 3.46Å; F587-P617 WeakPolarHBondContact CE1-O 3.47Å; F587-P617 VanDerWaalsContact CE2-O 3.31Å; F587-P617 WeakPolarHBondContact CE2-O 3.42Å; F587-P617 HydrophobicContact CG-CB 4.17Å; F587-P617 VanDerWaalsContact CG-O 3.28Å; F587-P617 WeakPolarHBondContact CG-O 3.43Å; F587-P617 WeakPolarHBondContact CZ-O 3.25Å
588F81.5Confident78.7Confident40 Ų4080 Ų8018%0.17540%0.399CS..EExtended strand (participates in β ladder)trans-128.2149.5-177.5-60-84.3000111.4N567 C584 H585 C593 V595 E596N567-F588 HydrophobicContact CB-CD1 3.87Å; N567-F588 HydrophobicContact CB-CD2 3.85Å; N567-F588 HydrophobicContact CB-CE1 3.92Å; N567-F588 HydrophobicContact CB-CE2 3.91Å; N567-F588 HydrophobicContact CB-CG 3.83Å; N567-F588 HydrophobicContact CB-CZ 3.94Å; N567-F588 VanDerWaalsContact ND2-CD1 3.31Å; N567-F588 WeakPolarHBondContact ND2-CD1 3.23Å; N567-F588 WeakPolarHBondContact ND2-CE1 3.08Å; C584-F588 HydrophobicContact CB-CB 4.48Å; C584-F588 VanDerWaalsContact CB-O 3.24Å; C584-F588 WeakPolarHBondContact CB-O 3.35Å; H585-F588 HydrophobicContact CB-CD2 4.29Å; H585-F588 PolarHBondContact O-N 3.27Å; F588-C593 HydrophobicContact CB-CB 4.28Å; F588-V595 CarbonylContact C-O 3.31Å; F588-V595 WeakPolarHBondContact CA-O 3.39Å; F588-E596 HydrophobicContact CD1-CB 4.36Å; F588-E596 HydrophobicContact CE1-CB 4.29Å; F588-E596 HydrophobicContact CE1-CG 4.43Å
589T79.7Confident78.9Confident73 Ų7379 Ų7945%0.44839%0.385SS..EExtended strand (participates in β ladder)trans-136178.4176.6-170.20000110.1C593 E594 V595 I597T589-C593 CarbonylContact O-C 3.22Å; T589-C593 WeakPolarHBondContact O-CA 3.12Å; T589-E594 PolarHBondContact O-N 2.91Å; T589-E594 VanDerWaalsContact O-N 3.16Å; T589-V595 HydrophobicContact CG2-CB 3.6Å; T589-V595 HydrophobicContact CG2-CG1 3.67Å; T589-V595 PolarHBondContact N-O 2.97Å; T589-V595 WeakPolarHBondContact O-CB 3.46Å; T589-V595 PolarHBondContact O-N 3.25Å; T589-I597 HydrophobicContact CG2-CG1 4.07Å
590G80.2Confident79.2Confident29 Ų2975.3 Ų75.330%0.29937%0.371SS..SBendtrans98.5166-17300000113.5C584 R592 C593C584-G590 PolarHBondContact SG-O 3.4Å; G590-R592 PolarHBondContact O-N 3.4Å; G590-C593 PolarHBondContact O-N 2.95Å
591K81.3Confident78.7Confident191 Ų19177.5 Ų77.583%0.8339%0.388SS*.THydrogen-bonded Turntrans-70-20.5-173.6-73.3-171.1177.1-175.40113.4E594K591-E594 PolarHBondContact N-OE2 3.07Å
592R86.1Confident77.8Confident119 Ų11977.8 Ų77.845%0.44940%0.404SS..THydrogen-bonded Turntrans-122.917.5175.7-62.6-174.7-61-117.7-2.5111.3K564 M566 G590 E594K564-R592 WeakPolarHBondContact O-CD 3.05Å; M566-R592 WeakPolarHBondContact CA-O 3.39Å; M566-R592 VanDerWaalsContact CB-O 3.29Å; M566-R592 WeakPolarHBondContact CB-O 3.21Å; M566-R592 PolarHBondContact N-O 2.05Å; G590-R592 PolarHBondContact O-N 3.4Å; R592-E594 VanDerWaalsContact C-N 3.33Å; R592-E594 VanDerWaalsContact CA-OE2 3.25Å; R592-E594 WeakPolarHBondContact CA-OE2 3.31Å; R592-E594 WeakPolarHBondContact CB-OE2 3.32Å; R592-E594 PolarHBondContact N-OE2 2.81Å; R592-E594 PolarHBondContact O-N 2.76Å
593C85.8Confident76.7Confident0 Ų081.3 Ų81.30%042%0.419CS..SBendtrans62.735.1-178.8-45.10000114.4M566 N567 C584 F588 T589 G590M566-C593 WeakPolarHBondContact O-CB 3.47Å; N567-C593 PolarHBondContact ND2-O 3.42Å; C584-C593 WeakPolarHBondContact CA-SG 3.08Å; C584-C593 HydrophobicContact CB-CB 3.66Å; C584-C593 WeakPolarHBondContact CB-SG 3.02Å; C584-C593 WeakPolarHBondContact SG-CA 3.16Å; C584-C593 WeakPolarHBondContact SG-CB 3.02Å; C584-C593 CovalentContact SG-SG 2.05Å; C584-C593 PolarHBondContact SG-SG 3.46Å; F588-C593 HydrophobicContact CB-CB 4.28Å; T589-C593 CarbonylContact O-C 3.22Å; T589-C593 WeakPolarHBondContact O-CA 3.12Å; G590-C593 PolarHBondContact O-N 2.95Å
594E84.6Confident76Confident81 Ų8184.9 Ų84.938%0.37943%0.433SS..  trans-88.2-14.8-173.568.4-82.9-160.900115.2M566 T589 K591 R592M566-E594 HydrophobicContact SD-CB 4.15Å; T589-E594 PolarHBondContact O-N 2.91Å; T589-E594 VanDerWaalsContact O-N 3.16Å; K591-E594 PolarHBondContact N-OE2 3.07Å; R592-E594 VanDerWaalsContact C-N 3.33Å; R592-E594 VanDerWaalsContact CA-OE2 3.25Å; R592-E594 WeakPolarHBondContact CA-OE2 3.31Å; R592-E594 WeakPolarHBondContact CB-OE2 3.32Å; R592-E594 PolarHBondContact N-OE2 2.81Å; R592-E594 PolarHBondContact O-N 2.76Å
595V79.1Confident75.9Confident71 Ų7183.9 Ų83.943%0.4343%0.426SS..EExtended strand (participates in β ladder)trans-105.3126-174-178.10000110.2F588 T589F588-V595 CarbonylContact C-O 3.31Å; F588-V595 WeakPolarHBondContact CA-O 3.39Å; T589-V595 HydrophobicContact CG2-CB 3.6Å; T589-V595 HydrophobicContact CG2-CG1 3.67Å; T589-V595 PolarHBondContact N-O 2.97Å; T589-V595 WeakPolarHBondContact O-CB 3.46Å; T589-V595 PolarHBondContact O-N 3.25Å
596E71.7Confident76.1Confident116 Ų11681.6 Ų81.654%0.54242%0.42SS..EExtended strand (participates in β ladder)trans-80138.1172.7-170.5175.2-173.600111F588F588-E596 HydrophobicContact CD1-CB 4.36Å; F588-E596 HydrophobicContact CE1-CB 4.29Å; F588-E596 HydrophobicContact CE1-CG 4.43Å
597I69.9Low76Confident79 Ų7976 Ų7641%0.40540%0.404SS..  trans-86126.5179.8-60.8172.7000109.7F587 T589 P599F587-I597 PolarHBondContact O-N 3.35Å; T589-I597 HydrophobicContact CG2-CG1 4.07Å; I597-P599 WeakPolarHBondContact O-CD 2.99Å
598D69.3Low76.2Confident87 Ų8777.1 Ų77.147%0.46543%0.426SS..  trans-64.2115.7174.9-178-13.8000110.8C600 I601D598-C600 PolarHBondContact O-N 3.28Å; D598-C600 PolarHBondContact OD1-N 3.49Å; D598-I601 HydrophobicContact CB-CD1 3.88Å; D598-I601 HydrophobicContact CB-CG1 3.99Å; D598-I601 PolarHBondContact O-N 2.84Å
599P68.5Low76.1Confident20 Ų2076 Ų7613%0.1343%0.425CS..THydrogen-bonded Turntrans-72.2-7.1-175.630-35.2000114.6I597 H603 A613 E619I597-P599 WeakPolarHBondContact O-CD 2.99Å; P599-H603 PolarHBondContact O-CD2 3.13Å; P599-H603 VanDerWaalsContact O-CD2 3.3Å; P599-A613 HydrophobicContact CG-CB 3.9Å; P599-E619 WeakPolarHBondContact CG-O 3.31Å
600C75.8Confident76.4Confident34 Ų3476 Ų7623%0.2343%0.428CS..THydrogen-bonded Turntrans-96.7-6.6178-77.10000114.2D598 G602 C611D598-C600 PolarHBondContact O-N 3.28Å; D598-C600 PolarHBondContact OD1-N 3.49Å; C600-G602 PolarHBondContact O-N 3.42Å; C600-C611 VanDerWaalsContact CA-SG 3.53Å; C600-C611 HydrophobicContact CB-CB 4.04Å; C600-C611 WeakPolarHBondContact CB-SG 3.38Å; C600-C611 VanDerWaalsContact SG-C 3.55Å; C600-C611 WeakPolarHBondContact SG-CB 3.28Å; C600-C611 CovalentContact SG-SG 2.07Å; C600-C611 PolarHBondContact SG-SG 3.31Å
601I69.1Low76.6Confident136 Ų13676.6 Ų76.670%0.69743%0.427SS*.THydrogen-bonded Turntrans-79.9112.8178.2-62.1-179.1000109.9D598D598-I601 HydrophobicContact CB-CD1 3.88Å; D598-I601 HydrophobicContact CB-CG1 3.99Å; D598-I601 PolarHBondContact O-N 2.84Å
602G65.2Low76.7Confident74 Ų7475.4 Ų75.476%0.76342%0.417SS*.THydrogen-bonded Turntrans90.68178.400000115C600C600-G602 PolarHBondContact O-N 3.42Å
603H64.5Low76.2Confident90 Ų9072.9 Ų72.942%0.41742%0.422SS..  trans-109.3125.1176-70.83.6000110.2P599 Y620P599-H603 PolarHBondContact O-CD2 3.13Å; P599-H603 VanDerWaalsContact O-CD2 3.3Å; H603-Y620 HydrophobicContact CB-CD2 4.46Å; H603-Y620 HydrophobicContact CB-CE2 4.18Å; H603-Y620 AromaticContact CD2-CD1 3.38Å; H603-Y620 WeakPolarHBondContact CD2-CD1 3.35Å; H603-Y620 AromaticContact CD2-CE1 3.1Å; H603-Y620 WeakPolarHBondContact CD2-CE1 3.27Å; H603-Y620 AromaticContact CD2-CZ 3.55Å; H603-Y620 AromaticContact NE2-CE1 3.72Å
604Q70Confident75.3Confident171 Ų17175 Ų7580%0.79944%0.44SS*.  trans-108.2112.5-179.3-69.5-174.13.800109.8
605C82.1Confident74.4Confident21 Ų2174.9 Ų74.914%0.14246%0.46CS..  trans-68.7130.6159.4-53.40000108G609 C622C605-G609 VanDerWaalsContact CB-O 3.28Å; C605-G609 WeakPolarHBondContact CB-O 3.42Å; C605-C622 VanDerWaalsContact CA-SG 3.54Å; C605-C622 HydrophobicContact CB-CB 3.72Å; C605-C622 WeakPolarHBondContact CB-SG 2.99Å; C605-C622 VanDerWaalsContact SG-CA 3.51Å; C605-C622 WeakPolarHBondContact SG-CB 3.21Å; C605-C622 CovalentContact SG-SG 2.03Å; C605-C622 PolarHBondContact SG-SG 2.95Å
606T82.1Confident73.5Confident55 Ų5576.1 Ų76.134%0.33746%0.463SS..SBendtrans-81.2172.3177.867.90000110.6G608 G609 L632 C633 E634T606-G608 VanDerWaalsContact C-N 3.27Å; T606-G608 PolarHBondContact O-N 2.75Å; T606-G609 PolarHBondContact O-N 2.78Å; T606-L632 WeakPolarHBondContact CA-O 3.36Å; T606-L632 WeakPolarHBondContact CB-O 3.12Å; T606-L632 PolarHBondContact N-O 3.27Å; T606-L632 PolarHBondContact OG1-O 2.94Å; T606-C633 WeakPolarHBondContact O-CB 3.41Å; T606-C633 VanDerWaalsContact OG1-C 3.24Å; T606-C633 PolarHBondContact OG1-O 3.18Å; T606-E634 WeakPolarHBondContact OG1-CA 3.28Å; T606-E634 PolarHBondContact OG1-N 3.2Å
607N77.4Confident72.9Confident75 Ų7572.8 Ų72.840%0.40145%0.452SS..THydrogen-bonded Turntrans48.639.8173.2-59.2-36.7000115.8G609 F628 C633N607-G609 PolarHBondContact O-N 3.16Å; N607-F628 HydrophobicContact CB-CB 4.3Å; N607-F628 HydrophobicContact CB-CD1 3.71Å; N607-F628 HydrophobicContact CB-CD2 3.72Å; N607-F628 HydrophobicContact CB-CE1 3.89Å; N607-F628 HydrophobicContact CB-CE2 3.91Å; N607-F628 HydrophobicContact CB-CG 3.62Å; N607-F628 HydrophobicContact CB-CZ 4Å; N607-F628 VanDerWaalsContact ND2-CD1 3.33Å; N607-F628 WeakPolarHBondContact ND2-CD1 3.35Å; N607-C633 WeakPolarHBondContact CB-O 3.25Å; N607-C633 PolarHBondContact ND2-O 2.79Å
608G76.4Confident72.5Confident58 Ų5870.2 Ų70.260%0.59844%0.444SS*.THydrogen-bonded Turntrans80.47.8176.300000115.6T606T606-G608 VanDerWaalsContact C-N 3.27Å; T606-G608 PolarHBondContact O-N 2.75Å
609G79.9Confident72.6Confident15 Ų1570.4 Ų70.416%0.15544%0.442CS..PPolyproline II helixtrans-63.8145.2-17900000114.4C605 T606 N607 L623C605-G609 VanDerWaalsContact CB-O 3.28Å; C605-G609 WeakPolarHBondContact CB-O 3.42Å; T606-G609 PolarHBondContact O-N 2.78Å; N607-G609 PolarHBondContact O-N 3.16Å; G609-L623 CarbonylContact C-O 3.58Å; G609-L623 WeakPolarHBondContact CA-O 2.99Å
610S85.3Confident73Confident75 Ų7571.5 Ų71.552%0.52444%0.444SS..EExtended strand (participates in β ladder)trans-101.2126.2177.7-68.90000112.4L623S610-L623 PolarHBondContact N-O 2.03Å; S610-L623 PolarHBondContact O-N 3.26Å
611C85.1Confident73.2Confident41 Ų4174 Ų7428%0.27746%0.455SS..EExtended strand (participates in β ladder)trans-79136.8178.7-172.60000112.7C600 I621C600-C611 VanDerWaalsContact CA-SG 3.53Å; C600-C611 HydrophobicContact CB-CB 4.04Å; C600-C611 WeakPolarHBondContact CB-SG 3.38Å; C600-C611 VanDerWaalsContact SG-C 3.55Å; C600-C611 WeakPolarHBondContact SG-CB 3.28Å; C600-C611 CovalentContact SG-SG 2.07Å; C600-C611 PolarHBondContact SG-SG 3.31Å; C611-I621 WeakPolarHBondContact CA-O 3.49Å
612R84Confident74Confident165 Ų16568.2 Ų68.262%0.62343%0.426SS*.EExtended strand (participates in β ladder)trans-139.2150168.7-60.6-171.675.6-171.92.1111.4Y620 I621 L623R612-Y620 CarbonylContact O-C 3.56Å; R612-Y620 VanDerWaalsContact O-CA 3.27Å; R612-Y620 WeakPolarHBondContact O-CA 3.38Å; R612-I621 HydrophobicContact CB-CG2 4.01Å; R612-I621 PolarHBondContact N-O 2.04Å; R612-I621 WeakPolarHBondContact O-CG2 3.34Å; R612-I621 PolarHBondContact O-N 2.7Å; R612-L623 HydrophobicContact CG-CD1 4.15Å
613A73.8Confident74.9Confident66 Ų6668.7 Ų68.755%0.54541%0.41SS..EExtended strand (participates in β ladder)trans-67.5135.6170.800000111P599 G615P599-A613 HydrophobicContact CG-CB 3.9Å; A613-G615 VanDerWaalsContact C-N 3.32Å; A613-G615 PolarHBondContact O-N 3.25Å
614A67.8Low75.7Confident46 Ų4666.4 Ų66.438%0.3840%0.404SS..  trans-86.45.4-172.200000114.6I616 E619A614-I616 VanDerWaalsContact C-N 3.31Å; A614-E619 HydrophobicContact CB-CB 3.76Å; A614-E619 PolarHBondContact N-O 2.8Å
615G65.9Low76.1Confident77 Ų7764.5 Ų64.579%0.79440%0.395SS*.SBendtrans84.8-2-178.700000114.8A613A613-G615 VanDerWaalsContact C-N 3.32Å; A613-G615 PolarHBondContact O-N 3.25Å
616I59.9Low75.6Confident97 Ų9771.3 Ų71.350%0.49742%0.424SS..SBendtrans-115.1133.9172.8-60.6166000107.9A614 G618 E619A614-I616 VanDerWaalsContact C-N 3.31Å; I616-G618 PolarHBondContact O-N 3.19Å; I616-G618 VanDerWaalsContact O-N 3.16Å; I616-E619 HydrophobicContact CB-CB 4.36Å; I616-E619 HydrophobicContact CB-CG 4.44Å; I616-E619 WeakPolarHBondContact CD1-OE2 3.25Å; I616-E619 PolarHBondContact O-N 3.46Å
617P59.8Low75Confident47 Ų4770.7 Ų70.731%0.30542%0.421SS..THydrogen-bonded Turntrans-52.6121.7-179.3-28.335.2000112F587F587-P617 HydrophobicContact CB-CB 3.88Å; F587-P617 VanDerWaalsContact CD1-O 3.27Å; F587-P617 WeakPolarHBondContact CD1-O 3.36Å; F587-P617 HydrophobicContact CD2-CB 4.23Å; F587-P617 WeakPolarHBondContact CD2-O 3.46Å; F587-P617 WeakPolarHBondContact CE1-O 3.47Å; F587-P617 VanDerWaalsContact CE2-O 3.31Å; F587-P617 WeakPolarHBondContact CE2-O 3.42Å; F587-P617 HydrophobicContact CG-CB 4.17Å; F587-P617 VanDerWaalsContact CG-O 3.28Å; F587-P617 WeakPolarHBondContact CG-O 3.43Å; F587-P617 WeakPolarHBondContact CZ-O 3.25Å
618G61.8Low75.1Confident24 Ų2469.9 Ų69.925%0.24741%0.414CS..THydrogen-bonded Turntrans77.310.2-179.700000117.9I616I616-G618 PolarHBondContact O-N 3.19Å; I616-G618 VanDerWaalsContact O-N 3.16Å
619E70.1Confident74.9Confident91 Ų9170.6 Ų70.643%0.42541%0.407SS..  trans-101.2139.8168-75.6-166.2161.600112.4P599 A614 I616P599-E619 WeakPolarHBondContact CG-O 3.31Å; A614-E619 HydrophobicContact CB-CB 3.76Å; A614-E619 PolarHBondContact N-O 2.8Å; I616-E619 HydrophobicContact CB-CB 4.36Å; I616-E619 HydrophobicContact CB-CG 4.44Å; I616-E619 WeakPolarHBondContact CD1-OE2 3.25Å; I616-E619 PolarHBondContact O-N 3.46Å
620Y76.2Confident74.4Confident43 Ų4371.3 Ų71.317%0.16942%0.415CS..EExtended strand (participates in β ladder)trans-125.7154.2174.171.5-74.4000110.6H603 R612 L632H603-Y620 HydrophobicContact CB-CD2 4.46Å; H603-Y620 HydrophobicContact CB-CE2 4.18Å; H603-Y620 AromaticContact CD2-CD1 3.38Å; H603-Y620 WeakPolarHBondContact CD2-CD1 3.35Å; H603-Y620 AromaticContact CD2-CE1 3.1Å; H603-Y620 WeakPolarHBondContact CD2-CE1 3.27Å; H603-Y620 AromaticContact CD2-CZ 3.55Å; H603-Y620 AromaticContact NE2-CE1 3.72Å; R612-Y620 CarbonylContact O-C 3.56Å; R612-Y620 VanDerWaalsContact O-CA 3.27Å; R612-Y620 WeakPolarHBondContact O-CA 3.38Å; Y620-L632 HydrophobicContact CE2-CD2 4.04Å; Y620-L632 VanDerWaalsContact OH-CD2 3.31Å; Y620-L632 WeakPolarHBondContact OH-CD2 3.35Å
621I82Confident74.2Confident88 Ų8876.4 Ų76.445%0.45142%0.423SS..EExtended strand (participates in β ladder)trans-123.4136.3173.4-171.8167.5000109.6C611 R612C611-I621 WeakPolarHBondContact CA-O 3.49Å; R612-I621 HydrophobicContact CB-CG2 4.01Å; R612-I621 PolarHBondContact N-O 2.04Å; R612-I621 WeakPolarHBondContact O-CG2 3.34Å; R612-I621 PolarHBondContact O-N 2.7Å
622C84.4Confident74.1Confident13 Ų1377.2 Ų77.29%0.08842%0.424CS..EExtended strand (participates in β ladder)trans-94.8123.4170.6-710000109.8C605 R631C605-C622 VanDerWaalsContact CA-SG 3.54Å; C605-C622 HydrophobicContact CB-CB 3.72Å; C605-C622 WeakPolarHBondContact CB-SG 2.99Å; C605-C622 VanDerWaalsContact SG-CA 3.51Å; C605-C622 WeakPolarHBondContact SG-CB 3.21Å; C605-C622 CovalentContact SG-SG 2.03Å; C605-C622 PolarHBondContact SG-SG 2.95Å; C622-R631 WeakPolarHBondContact CB-O 3.4Å
623L84Confident74.1Confident85 Ų8569.3 Ų69.345%0.44539%0.394SS..EExtended strand (participates in β ladder)trans-88.4107.1172.8-60.5176.8000108.9G609 S610 R612G609-L623 CarbonylContact C-O 3.58Å; G609-L623 WeakPolarHBondContact CA-O 2.99Å; S610-L623 PolarHBondContact N-O 2.03Å; S610-L623 PolarHBondContact O-N 3.26Å; R612-L623 HydrophobicContact CG-CD1 4.15Å
624C80.9Confident74.5Confident41 Ų4171.2 Ų71.228%0.27739%0.392SS..PPolyproline II helixtrans-85.5139.3-173.9-51.40000112.9F628 C633C624-F628 HydrophobicContact CB-CB 4.45Å; C624-F628 VanDerWaalsContact CB-O 3.3Å; C624-F628 WeakPolarHBondContact CB-O 3.02Å; C624-C633 WeakPolarHBondContact CA-SG 3.41Å; C624-C633 HydrophobicContact CB-CB 3.69Å; C624-C633 WeakPolarHBondContact CB-SG 3.31Å; C624-C633 WeakPolarHBondContact SG-CA 3.31Å; C624-C633 WeakPolarHBondContact SG-CB 3.47Å; C624-C633 CovalentContact SG-SG 2.04Å; C624-C633 PolarHBondContact SG-SG 2.72Å
625E80.4Confident74.5Confident131 Ų13171 Ų7161%0.61239%0.389SS*.PPolyproline II helixtrans-82.4140173-156.3168.6-171.700109.5F628E625-F628 WeakPolarHBondContact O-CB 2.98Å; E625-F628 WeakPolarHBondContact O-CD2 3.38Å; E625-F628 PolarHBondContact O-N 3.16Å
626H70.9Confident74.5Confident164 Ų16473.5 Ų73.576%0.75938%0.381SS*.THydrogen-bonded Turntrans-64.4137178.9-86.729.8000110.8
627P70.3Confident74.7Confident42 Ų4272.5 Ų72.527%0.27338%0.375SS..THydrogen-bonded Turncis-104.141.111.640.6-33.5000113.8E636 I637P627-E636 HydrophobicContact CG-CG 4.41Å; P627-I637 WeakPolarHBondContact O-CG1 3.4Å; P627-I637 PolarHBondContact O-N 2.06Å
628F77.5Confident75Confident59 Ų5974 Ų7426%0.25938%0.381SS..EExtended strand (participates in β ladder)trans-98.1144.6180-56.8-77.1000112.7N607 C624 E625 C633 A635N607-F628 HydrophobicContact CB-CB 4.3Å; N607-F628 HydrophobicContact CB-CD1 3.71Å; N607-F628 HydrophobicContact CB-CD2 3.72Å; N607-F628 HydrophobicContact CB-CE1 3.89Å; N607-F628 HydrophobicContact CB-CE2 3.91Å; N607-F628 HydrophobicContact CB-CG 3.62Å; N607-F628 HydrophobicContact CB-CZ 4Å; N607-F628 VanDerWaalsContact ND2-CD1 3.33Å; N607-F628 WeakPolarHBondContact ND2-CD1 3.35Å; C624-F628 HydrophobicContact CB-CB 4.45Å; C624-F628 VanDerWaalsContact CB-O 3.3Å; C624-F628 WeakPolarHBondContact CB-O 3.02Å; E625-F628 WeakPolarHBondContact O-CB 2.98Å; E625-F628 WeakPolarHBondContact O-CD2 3.38Å; E625-F628 PolarHBondContact O-N 3.16Å; F628-C633 HydrophobicContact CB-CB 4.37Å; F628-A635 CarbonylContact C-O 3.52Å; F628-A635 WeakPolarHBondContact CA-O 3.34Å
629T73.1Confident75.4Confident72 Ų7274.2 Ų74.244%0.44238%0.378SS..EExtended strand (participates in β ladder)trans-138.3-179.7177-168.80000109.6C633 E634 A635 I637T629-C633 CarbonylContact O-C 3.47Å; T629-C633 VanDerWaalsContact O-C 3.28Å; T629-C633 VanDerWaalsContact O-CA 3.31Å; T629-C633 WeakPolarHBondContact O-CA 3.42Å; T629-E634 PolarHBondContact O-N 2.94Å; T629-A635 HydrophobicContact CG2-CB 3.89Å; T629-A635 PolarHBondContact N-O 3.41Å; T629-A635 PolarHBondContact O-N 3.46Å; T629-I637 HydrophobicContact CG2-CG1 4Å
630G69.9Low75.7Confident31 Ų3171.1 Ų71.132%0.3237%0.366SS..SBendtrans97.4165.8-174.500000112.9L632 C633G630-L632 VanDerWaalsContact C-N 3.26Å; G630-L632 PolarHBondContact O-N 2.83Å; G630-C633 PolarHBondContact O-N 3.15Å
631R79.9Confident75.3Confident182 Ų18275.8 Ų75.869%0.68739%0.392SS*.THydrogen-bonded Turntrans-69.7-27.6-172.2-177.4178.1168.9-175.6-1.4112.2C622 E634C622-R631 WeakPolarHBondContact CB-O 3.4Å; R631-E634 PolarHBondContact N-OE2 3.25Å
632L83.6Confident74.6Confident57 Ų5775.2 Ų75.230%0.29841%0.409SS..THydrogen-bonded Turntrans-113.313.8176.3-62175000111.5T606 Y620 G630 E634T606-L632 WeakPolarHBondContact CA-O 3.36Å; T606-L632 WeakPolarHBondContact CB-O 3.12Å; T606-L632 PolarHBondContact N-O 3.27Å; T606-L632 PolarHBondContact OG1-O 2.94Å; Y620-L632 HydrophobicContact CE2-CD2 4.04Å; Y620-L632 VanDerWaalsContact OH-CD2 3.31Å; Y620-L632 WeakPolarHBondContact OH-CD2 3.35Å; G630-L632 VanDerWaalsContact C-N 3.26Å; G630-L632 PolarHBondContact O-N 2.83Å; L632-E634 WeakPolarHBondContact CA-OE2 3.02Å; L632-E634 WeakPolarHBondContact CB-OE2 3.33Å; L632-E634 PolarHBondContact N-OE2 3.07Å; L632-E634 PolarHBondContact O-N 3.37Å
633C83.8Confident74.3Confident0 Ų077.9 Ų77.90%042%0.42CS..SBendtrans60.628.3-173.9-47.40000114.2T606 N607 C624 F628 T629 G630T606-C633 WeakPolarHBondContact O-CB 3.41Å; T606-C633 VanDerWaalsContact OG1-C 3.24Å; T606-C633 PolarHBondContact OG1-O 3.18Å; N607-C633 WeakPolarHBondContact CB-O 3.25Å; N607-C633 PolarHBondContact ND2-O 2.79Å; C624-C633 WeakPolarHBondContact CA-SG 3.41Å; C624-C633 HydrophobicContact CB-CB 3.69Å; C624-C633 WeakPolarHBondContact CB-SG 3.31Å; C624-C633 WeakPolarHBondContact SG-CA 3.31Å; C624-C633 WeakPolarHBondContact SG-CB 3.47Å; C624-C633 CovalentContact SG-SG 2.04Å; C624-C633 PolarHBondContact SG-SG 2.72Å; F628-C633 HydrophobicContact CB-CB 4.37Å; T629-C633 CarbonylContact O-C 3.47Å; T629-C633 VanDerWaalsContact O-C 3.28Å; T629-C633 VanDerWaalsContact O-CA 3.31Å; T629-C633 WeakPolarHBondContact O-CA 3.42Å; G630-C633 PolarHBondContact O-N 3.15Å
634E81.9Confident74.3Confident106 Ų10679.5 Ų79.550%0.49543%0.425SS..  trans-83-17.8-172.569.6-84-154.200114.2T606 T629 R631 L632T606-E634 WeakPolarHBondContact OG1-CA 3.28Å; T606-E634 PolarHBondContact OG1-N 3.2Å; T629-E634 PolarHBondContact O-N 2.94Å; R631-E634 PolarHBondContact N-OE2 3.25Å; L632-E634 WeakPolarHBondContact CA-OE2 3.02Å; L632-E634 WeakPolarHBondContact CB-OE2 3.33Å; L632-E634 PolarHBondContact N-OE2 3.07Å; L632-E634 PolarHBondContact O-N 3.37Å
635A67.9Low74.6Confident40 Ų4078.1 Ų78.133%0.33142%0.416SS..EExtended strand (participates in β ladder)trans-105.6133.6-173.900000110.9F628 T629F628-A635 CarbonylContact C-O 3.52Å; F628-A635 WeakPolarHBondContact CA-O 3.34Å; T629-A635 HydrophobicContact CG2-CB 3.89Å; T629-A635 PolarHBondContact N-O 3.41Å; T629-A635 PolarHBondContact O-N 3.46Å
636E67.2Low74.5Confident131 Ų13176.6 Ų76.661%0.61241%0.409SS*.EExtended strand (participates in β ladder)trans-80.1140.8167.1-166.5172.4-174.100109.3P627 D638P627-E636 HydrophobicContact CG-CG 4.41Å; E636-D638 PolarHBondContact O-N 2.82Å; E636-D638 VanDerWaalsContact O-N 3.16Å
637I64Low74.8Confident75 Ų7572.5 Ų72.539%0.38539%0.393SS..  trans-66.1113.8179.5-65.8166.2000109.5P627 T629 P639P627-I637 WeakPolarHBondContact O-CG1 3.4Å; P627-I637 PolarHBondContact O-N 2.06Å; T629-I637 HydrophobicContact CG2-CG1 4Å; I637-P639 WeakPolarHBondContact O-CD 3.39Å
638D65.4Low74.9Confident78 Ų7873.9 Ų73.942%0.41742%0.416SS..  trans-69.1113.8169.8179-6.4000109.6E636 C640 I641E636-D638 PolarHBondContact O-N 2.82Å; E636-D638 VanDerWaalsContact O-N 3.16Å; D638-C640 PolarHBondContact O-N 2.76Å; D638-C640 VanDerWaalsContact O-N 3.08Å; D638-C640 WeakPolarHBondContact OD1-CB 3.21Å; D638-C640 PolarHBondContact OD1-N 3.28Å; D638-I641 HydrophobicContact CB-CD1 3.9Å; D638-I641 HydrophobicContact CB-CG1 3.89Å; D638-I641 PolarHBondContact O-N 3.28Å
639P69.5Low75.1Confident29 Ų2971.4 Ų71.419%0.18841%0.406CS..THydrogen-bonded Turntrans-65.3-11.7-178.328.5-35.1000113.3I637 A653I637-P639 WeakPolarHBondContact O-CD 3.39Å; P639-A653 HydrophobicContact CG-CB 3.77Å
640C76.8Confident75.6Confident26 Ų2673.6 Ų73.618%0.17642%0.415CS..THydrogen-bonded Turntrans-88.6-11.1174.1-72.90000114.1D638 G642 H643 C651D638-C640 PolarHBondContact O-N 2.76Å; D638-C640 VanDerWaalsContact O-N 3.08Å; D638-C640 WeakPolarHBondContact OD1-CB 3.21Å; D638-C640 PolarHBondContact OD1-N 3.28Å; C640-G642 PolarHBondContact O-N 3.48Å; C640-H643 PolarHBondContact O-CD2 3.12Å; C640-H643 PolarHBondContact O-N 2.03Å; C640-C651 WeakPolarHBondContact CA-SG 3.2Å; C640-C651 HydrophobicContact CB-CB 3.79Å; C640-C651 WeakPolarHBondContact CB-SG 3.47Å; C640-C651 WeakPolarHBondContact SG-CB 3.48Å; C640-C651 CovalentContact SG-SG 2.06Å; C640-C651 PolarHBondContact SG-SG 2.77Å
641I67.7Low76.4Confident141 Ų14173 Ų7372%0.72341%0.405SS*.THydrogen-bonded Turntrans-78.3106.2173-63.6179.6000109.2D638D638-I641 HydrophobicContact CB-CD1 3.9Å; D638-I641 HydrophobicContact CB-CG1 3.89Å; D638-I641 PolarHBondContact O-N 3.28Å
642G67Low76.6Confident77 Ų7767.6 Ų67.679%0.79439%0.393SS*.THydrogen-bonded Turntrans89.620.9-176.100000114.6C640C640-G642 PolarHBondContact O-N 3.48Å
643H79.4Confident76.3Confident69 Ų6967.7 Ų67.732%0.31940%0.402SS..  trans-55.5153.6177.365.161.9000113.3C640 C645 C651 Y660C640-H643 PolarHBondContact O-CD2 3.12Å; C640-H643 PolarHBondContact O-N 2.03Å; H643-C645 VanDerWaalsContact C-N 3.33Å; H643-C645 WeakPolarHBondContact ND1-CB 3.21Å; H643-C645 PolarHBondContact ND1-N 3.3Å; H643-C645 PolarHBondContact ND1-O 2.77Å; H643-C651 HydrophobicContact CB-CB 4.2Å; H643-C651 WeakPolarHBondContact CD2-CB 3.01Å; H643-Y660 HydrophobicContact CB-CD2 4.13Å; H643-Y660 HydrophobicContact CB-CE2 3.84Å
644Q84Confident75.7Confident118 Ų11870.7 Ų70.755%0.55142%0.421SS*.  trans-86.2-0.5177.1-61.8-179.717.500113.7M646 Y660 F672Q644-M646 WeakPolarHBondContact O-CG 3.46Å; Q644-M646 PolarHBondContact O-N 3.04Å; Q644-M646 VanDerWaalsContact O-N 3.11Å; Q644-Y660 WeakPolarHBondContact CB-OH 3.49Å; Q644-Y660 PolarHBondContact N-OH 3.23Å; Q644-F672 HydrophobicContact CB-CD1 3.66Å; Q644-F672 HydrophobicContact CB-CE1 3.91Å; Q644-F672 HydrophobicContact CB-CG 4.11Å
645C86Confident75Confident13 Ų1369.1 Ų69.19%0.08843%0.433CS..  trans-56.5117.5177-48.30000110.9H643 A649 C662H643-C645 VanDerWaalsContact C-N 3.33Å; H643-C645 WeakPolarHBondContact ND1-CB 3.21Å; H643-C645 PolarHBondContact ND1-N 3.3Å; H643-C645 PolarHBondContact ND1-O 2.77Å; C645-A649 HydrophobicContact CB-CB 4.06Å; C645-C662 WeakPolarHBondContact CA-SG 2.98Å; C645-C662 HydrophobicContact CB-CB 3.7Å; C645-C662 WeakPolarHBondContact CB-SG 3.32Å; C645-C662 VanDerWaalsContact SG-CA 3.55Å; C645-C662 WeakPolarHBondContact SG-CB 3.28Å; C645-C662 CovalentContact SG-SG 2.03Å; C645-C662 PolarHBondContact SG-SG 3.21Å
646M79.3Confident74.9Confident98 Ų9872.5 Ų72.548%0.48345%0.445SS..  trans-91.1173.4-179.5-55.5-163.8-17500110.8Q644 G648 A649 F672 E674Q644-M646 WeakPolarHBondContact O-CG 3.46Å; Q644-M646 PolarHBondContact O-N 3.04Å; Q644-M646 VanDerWaalsContact O-N 3.11Å; M646-G648 PolarHBondContact O-N 2.75Å; M646-A649 WeakPolarHBondContact O-CB 3.13Å; M646-A649 PolarHBondContact O-N 3.5Å; M646-A649 VanDerWaalsContact O-N 3.1Å; M646-F672 WeakPolarHBondContact CB-O 3.2Å; M646-F672 PolarHBondContact N-O 3.02Å; M646-E674 HydrophobicContact CE-CB 4.3Å; M646-E674 HydrophobicContact CG-CB 4.43Å; M646-E674 HydrophobicContact SD-CB 3.65Å
647N77.3Confident74.5Confident78 Ų7871.3 Ų71.342%0.41745%0.448SS..THydrogen-bonded Turntrans54.930.8169.2-60.9-39.4000116.1A649 F668 C673N647-A649 VanDerWaalsContact C-N 3.27Å; N647-A649 PolarHBondContact O-N 2.94Å; N647-F668 HydrophobicContact CB-CB 4.4Å; N647-F668 HydrophobicContact CB-CD1 3.77Å; N647-F668 HydrophobicContact CB-CD2 3.61Å; N647-F668 HydrophobicContact CB-CE1 3.87Å; N647-F668 HydrophobicContact CB-CE2 3.72Å; N647-F668 HydrophobicContact CB-CG 3.64Å; N647-F668 HydrophobicContact CB-CZ 3.84Å; N647-F668 VanDerWaalsContact CG-CE1 3.4Å; N647-F668 WeakPolarHBondContact ND2-CD1 3.16Å; N647-F668 VanDerWaalsContact ND2-CE1 3.34Å; N647-F668 WeakPolarHBondContact ND2-CE1 3.12Å; N647-C673 PolarHBondContact ND2-O 2.9Å
648G72.4Confident74.4Confident72 Ų7270.6 Ų70.674%0.74246%0.459SS*.THydrogen-bonded Turntrans76.810.3176.900000114.6M646M646-G648 PolarHBondContact O-N 2.75Å
649A80.2Confident74.9Confident7 Ų771.4 Ų71.46%0.05846%0.46CS..PPolyproline II helixtrans-60.9140.8179.200000112.6C645 M646 N647 C662 G663 C673C645-A649 HydrophobicContact CB-CB 4.06Å; M646-A649 WeakPolarHBondContact O-CB 3.13Å; M646-A649 PolarHBondContact O-N 3.5Å; M646-A649 VanDerWaalsContact O-N 3.1Å; N647-A649 VanDerWaalsContact C-N 3.27Å; N647-A649 PolarHBondContact O-N 2.94Å; A649-C662 HydrophobicContact CB-CB 4.41Å; A649-G663 WeakPolarHBondContact CA-O 3.33Å; A649-G663 WeakPolarHBondContact CB-O 3.22Å; A649-C673 HydrophobicContact CB-CB 3.76Å; A649-C673 WeakPolarHBondContact CB-SG 3.04Å
650N84.3Confident75.5Confident118 Ų11872.7 Ų72.763%0.63146%0.462SS*.EExtended strand (participates in β ladder)trans-78.8125.3-177-162.217.6000110.3G663N650-G663 PolarHBondContact N-O 3.16Å; N650-G663 VanDerWaalsContact N-O 3.15Å; N650-G663 PolarHBondContact O-N 3.02Å
651C86.4Confident75.9Confident17 Ų1775.5 Ų75.512%0.11548%0.478CS..EExtended strand (participates in β ladder)trans-86.3133.2176.3179.10000110.5C640 H643C640-C651 WeakPolarHBondContact CA-SG 3.2Å; C640-C651 HydrophobicContact CB-CB 3.79Å; C640-C651 WeakPolarHBondContact CB-SG 3.47Å; C640-C651 WeakPolarHBondContact SG-CB 3.48Å; C640-C651 CovalentContact SG-SG 2.06Å; C640-C651 PolarHBondContact SG-SG 2.77Å; H643-C651 HydrophobicContact CB-CB 4.2Å; H643-C651 WeakPolarHBondContact CD2-CB 3.01Å
652T84.7Confident76.8Confident69 Ų6969.5 Ų69.542%0.42345%0.449SS..EExtended strand (participates in β ladder)trans-130.6129.2174.850.20000110.2Y660 V661T652-Y660 CarbonylContact O-C 3.5Å; T652-Y660 VanDerWaalsContact O-CA 3.31Å; T652-Y660 WeakPolarHBondContact O-CA 3.23Å; T652-V661 PolarHBondContact N-O 3.26Å; T652-V661 PolarHBondContact O-N 2.77Å; T652-V661 WeakPolarHBondContact OG1-CG1 3.39Å; T652-V661 PolarHBondContact OG1-O 3.41Å
653A76.4Confident77.7Confident60 Ų6067.9 Ų67.950%0.49643%0.432SS..EExtended strand (participates in β ladder)trans-69.6134.9175.900000110.2P639 G655P639-A653 HydrophobicContact CG-CB 3.77Å; A653-G655 VanDerWaalsContact C-N 3.26Å; A653-G655 PolarHBondContact O-N 2.71Å
654T73.1Confident77.8Confident63 Ų6366.8 Ų66.839%0.38743%0.431SS..  trans-83.3-1.1-176.758.30000113.4L656 E659 V661T654-L656 VanDerWaalsContact C-N 3.33Å; T654-E659 HydrophobicContact CG2-CG 4.14Å; T654-E659 PolarHBondContact N-O 2.99Å; T654-E659 VanDerWaalsContact OG1-CB 3.24Å; T654-E659 WeakPolarHBondContact OG1-CB 2.91Å; T654-E659 VanDerWaalsContact OG1-CD 3.32Å; T654-E659 VanDerWaalsContact OG1-CG 3.28Å; T654-E659 WeakPolarHBondContact OG1-CG 3.5Å; T654-E659 PolarHBondContact OG1-O 2.78Å; T654-E659 PolarHBondContact OG1-OE2 3.28Å; T654-V661 HydrophobicContact CG2-CB 4.23Å
655G67.1Low77.5Confident73 Ų7367.7 Ų67.775%0.75344%0.436SS*.SBendtrans85.6-1.4-176.100000114.5A653A653-G655 VanDerWaalsContact C-N 3.26Å; A653-G655 PolarHBondContact O-N 2.71Å
656L65.5Low76.9Confident111 Ų11174.9 Ų74.958%0.58147%0.467SS*.SBendtrans-99.4140.3170.1-73169.1000110.4T654 G658 E659T654-L656 VanDerWaalsContact C-N 3.33Å; L656-G658 PolarHBondContact O-N 2.03Å; L656-G658 VanDerWaalsContact O-N 3.11Å; L656-E659 HydrophobicContact CB-CB 4.18Å; L656-E659 VanDerWaalsContact CD1-OE2 3.31Å; L656-E659 WeakPolarHBondContact CD1-OE2 3.38Å; L656-E659 PolarHBondContact O-N 3.45Å; L656-E659 VanDerWaalsContact O-N 3.11Å
657P58.7Low76.4Confident105 Ų10571 Ų7168%0.68245%0.45SS*.THydrogen-bonded Turntrans-56.9117.4-177.8-23.432.3000111.9
658G62.1Low76.4Confident60 Ų6069.2 Ų69.262%0.61944%0.438SS*.THydrogen-bonded Turntrans85.43.2178.200000116.5L656L656-G658 PolarHBondContact O-N 2.03Å; L656-G658 VanDerWaalsContact O-N 3.11Å
659E74.8Confident76.7Confident95 Ų9569.1 Ų69.144%0.44442%0.423SS..  trans-107.4138.2-177.9-168.4-172.1-14600112.8T654 L656T654-E659 HydrophobicContact CG2-CG 4.14Å; T654-E659 PolarHBondContact N-O 2.99Å; T654-E659 VanDerWaalsContact OG1-CB 3.24Å; T654-E659 WeakPolarHBondContact OG1-CB 2.91Å; T654-E659 VanDerWaalsContact OG1-CD 3.32Å; T654-E659 VanDerWaalsContact OG1-CG 3.28Å; T654-E659 WeakPolarHBondContact OG1-CG 3.5Å; T654-E659 PolarHBondContact OG1-O 2.78Å; T654-E659 PolarHBondContact OG1-OE2 3.28Å; L656-E659 HydrophobicContact CB-CB 4.18Å; L656-E659 VanDerWaalsContact CD1-OE2 3.31Å; L656-E659 WeakPolarHBondContact CD1-OE2 3.38Å; L656-E659 PolarHBondContact O-N 3.45Å; L656-E659 VanDerWaalsContact O-N 3.11Å
660Y81.5Confident76.6Confident57 Ų5770 Ų7022%0.22443%0.433CS..EExtended strand (participates in β ladder)trans-142.4157179.967.9-85.6000111.7H643 Q644 T652H643-Y660 HydrophobicContact CB-CD2 4.13Å; H643-Y660 HydrophobicContact CB-CE2 3.84Å; Q644-Y660 WeakPolarHBondContact CB-OH 3.49Å; Q644-Y660 PolarHBondContact N-OH 3.23Å; T652-Y660 CarbonylContact O-C 3.5Å; T652-Y660 VanDerWaalsContact O-CA 3.31Å; T652-Y660 WeakPolarHBondContact O-CA 3.23Å
661V85.4Confident76.5Confident84 Ų8472.2 Ų72.251%0.50944%0.438SS..EExtended strand (participates in β ladder)trans-125.2143.5173.381.40000110.9T652 T654T652-V661 PolarHBondContact N-O 3.26Å; T652-V661 PolarHBondContact O-N 2.77Å; T652-V661 WeakPolarHBondContact OG1-CG1 3.39Å; T652-V661 PolarHBondContact OG1-O 3.41Å; T654-V661 HydrophobicContact CG2-CB 4.23Å
662C87.3Confident76.6Confident16 Ų1673.7 Ų73.711%0.10844%0.442CS..EExtended strand (participates in β ladder)trans-97.7119.3-179.4-55.40000110.8C645 A649 C664C645-C662 WeakPolarHBondContact CA-SG 2.98Å; C645-C662 HydrophobicContact CB-CB 3.7Å; C645-C662 WeakPolarHBondContact CB-SG 3.32Å; C645-C662 VanDerWaalsContact SG-CA 3.55Å; C645-C662 WeakPolarHBondContact SG-CB 3.28Å; C645-C662 CovalentContact SG-SG 2.03Å; C645-C662 PolarHBondContact SG-SG 3.21Å; A649-C662 HydrophobicContact CB-CB 4.41Å; C662-C664 PolarHBondContact O-N 2.96Å
663G85.5Confident76.5Confident42 Ų4270.4 Ų70.443%0.43342%0.422SS..EExtended strand (participates in β ladder)trans-83.199169.900000110.7A649 N650A649-G663 WeakPolarHBondContact CA-O 3.33Å; A649-G663 WeakPolarHBondContact CB-O 3.22Å; N650-G663 PolarHBondContact N-O 3.16Å; N650-G663 VanDerWaalsContact N-O 3.15Å; N650-G663 PolarHBondContact O-N 3.02Å
664C81.8Confident76.8Confident47 Ų4771.2 Ų71.232%0.31842%0.415SS..PPolyproline II helixtrans-72.3127-177.5-52.50000112.2C662 F668 C673C662-C664 PolarHBondContact O-N 2.96Å; C664-F668 WeakPolarHBondContact CB-O 3.23Å; C664-C673 WeakPolarHBondContact CA-SG 3.48Å; C664-C673 HydrophobicContact CB-CB 3.74Å; C664-C673 WeakPolarHBondContact CB-SG 3.1Å; C664-C673 WeakPolarHBondContact SG-CA 3.34Å; C664-C673 WeakPolarHBondContact SG-CB 3.08Å; C664-C673 CovalentContact SG-SG 2.04Å; C664-C673 PolarHBondContact SG-SG 2.05Å
665E78.2Confident76.8Confident137 Ų13772.8 Ų72.864%0.6442%0.421SS*.PPolyproline II helixtrans-80.1139.6171.3-164.2169.5-17700109.8F668E665-F668 WeakPolarHBondContact O-CB 3.45Å; E665-F668 WeakPolarHBondContact O-CD2 3.02Å; E665-F668 PolarHBondContact O-N 3.16Å
666H73.1Confident76.8Confident163 Ų16374.7 Ų74.776%0.75541%0.41SS*.THydrogen-bonded Turntrans-61.7134.2178.6-111.634.5000110.5
667P68.5Low76.9Confident18 Ų1872.8 Ų72.812%0.11740%0.4CS..THydrogen-bonded Turncis-109.543.114.242.4-33.5000113I677 S697P667-I677 HydrophobicContact CB-CB 4.37Å; P667-I677 WeakPolarHBondContact O-CB 3.43Å; P667-I677 VanDerWaalsContact O-CG1 3.3Å; P667-I677 WeakPolarHBondContact O-CG1 3.3Å; P667-I677 PolarHBondContact O-N 3.45Å; P667-S697 VanDerWaalsContact CD-OG 3.28Å; P667-S697 WeakPolarHBondContact CD-OG 3.24Å; P667-S697 WeakPolarHBondContact CG-OG 3.48Å
668F78.3Confident77.2Confident39 Ų3971.9 Ų71.917%0.17139%0.389CS..EExtended strand (participates in β ladder)trans-97.3147.5177.3-58.3-75.1000112.5N647 C664 E665 C673 L675 E676 S697N647-F668 HydrophobicContact CB-CB 4.4Å; N647-F668 HydrophobicContact CB-CD1 3.77Å; N647-F668 HydrophobicContact CB-CD2 3.61Å; N647-F668 HydrophobicContact CB-CE1 3.87Å; N647-F668 HydrophobicContact CB-CE2 3.72Å; N647-F668 HydrophobicContact CB-CG 3.64Å; N647-F668 HydrophobicContact CB-CZ 3.84Å; N647-F668 VanDerWaalsContact CG-CE1 3.4Å; N647-F668 WeakPolarHBondContact ND2-CD1 3.16Å; N647-F668 VanDerWaalsContact ND2-CE1 3.34Å; N647-F668 WeakPolarHBondContact ND2-CE1 3.12Å; C664-F668 WeakPolarHBondContact CB-O 3.23Å; E665-F668 WeakPolarHBondContact O-CB 3.45Å; E665-F668 WeakPolarHBondContact O-CD2 3.02Å; E665-F668 PolarHBondContact O-N 3.16Å; F668-C673 HydrophobicContact CB-CB 4.25Å; F668-L675 CarbonylContact C-O 3.41Å; F668-L675 VanDerWaalsContact CA-O 3.31Å; F668-L675 WeakPolarHBondContact CA-O 3.29Å; F668-E676 HydrophobicContact CD1-CB 4.15Å; F668-E676 HydrophobicContact CD1-CG 4.46Å; F668-E676 HydrophobicContact CE1-CB 4.07Å; F668-E676 HydrophobicContact CE1-CG 4.11Å; F668-S697 WeakPolarHBondContact CZ-OG 3.26Å
669T78.7Confident77.4Confident70 Ų7070.2 Ų70.243%0.42937%0.367SS..EExtended strand (participates in β ladder)trans-142.9179.4178.2-1680000110.4C673 E674 L675 I677T669-C673 CarbonylContact O-C 3.37Å; T669-C673 VanDerWaalsContact O-C 3.24Å; T669-C673 VanDerWaalsContact O-CA 3.24Å; T669-C673 WeakPolarHBondContact O-CA 3.09Å; T669-E674 PolarHBondContact O-N 2.82Å; T669-L675 HydrophobicContact CG2-CB 3.69Å; T669-L675 HydrophobicContact CG2-CD1 4.39Å; T669-L675 PolarHBondContact N-O 3.16Å; T669-L675 WeakPolarHBondContact O-CB 3.44Å; T669-L675 PolarHBondContact O-N 3.25Å; T669-I677 HydrophobicContact CG2-CG1 4.07Å
670G77.9Confident77.5Confident26 Ų2667 Ų6727%0.26836%0.355SS..SBendtrans99168.6-172.700000113F672 C673G670-F672 PolarHBondContact O-N 2.89Å; G670-C673 PolarHBondContact O-N 2.78Å
671K82.4Confident77.1Confident165 Ų16570.9 Ų70.972%0.71738%0.378SS*.THydrogen-bonded Turntrans-66-30.5-175.3-179.5177.8176.1-179.80112E674K671-E674 PolarHBondContact N-OE2 3.06Å
672F86.7Confident76.5Confident47 Ų4773.9 Ų73.921%0.20639%0.391CS..THydrogen-bonded Turntrans-117.917.6179.8-55.2-65.5000111.2Q644 M646 G670 E674Q644-F672 HydrophobicContact CB-CD1 3.66Å; Q644-F672 HydrophobicContact CB-CE1 3.91Å; Q644-F672 HydrophobicContact CB-CG 4.11Å; M646-F672 WeakPolarHBondContact CB-O 3.2Å; M646-F672 PolarHBondContact N-O 3.02Å; G670-F672 PolarHBondContact O-N 2.89Å; F672-E674 VanDerWaalsContact CA-OE2 3.24Å; F672-E674 WeakPolarHBondContact CA-OE2 3.42Å; F672-E674 WeakPolarHBondContact CB-OE2 3.42Å; F672-E674 PolarHBondContact N-OE2 2.57Å; F672-E674 PolarHBondContact O-N 2.83Å
673C83.7Confident75.9Confident0 Ų077 Ų770%040%0.404CS..SBendtrans59.530.5-178-44.80000113.6N647 A649 C664 F668 T669 G670N647-C673 PolarHBondContact ND2-O 2.9Å; A649-C673 HydrophobicContact CB-CB 3.76Å; A649-C673 WeakPolarHBondContact CB-SG 3.04Å; C664-C673 WeakPolarHBondContact CA-SG 3.48Å; C664-C673 HydrophobicContact CB-CB 3.74Å; C664-C673 WeakPolarHBondContact CB-SG 3.1Å; C664-C673 WeakPolarHBondContact SG-CA 3.34Å; C664-C673 WeakPolarHBondContact SG-CB 3.08Å; C664-C673 CovalentContact SG-SG 2.04Å; C664-C673 PolarHBondContact SG-SG 2.05Å; F668-C673 HydrophobicContact CB-CB 4.25Å; T669-C673 CarbonylContact O-C 3.37Å; T669-C673 VanDerWaalsContact O-C 3.24Å; T669-C673 VanDerWaalsContact O-CA 3.24Å; T669-C673 WeakPolarHBondContact O-CA 3.09Å; G670-C673 PolarHBondContact O-N 2.78Å
674E81.5Confident75.9Confident78 Ų7880.1 Ų80.136%0.36441%0.408SS..  trans-82.2-18.7-175.470.5-78.8-170.100114.2M646 T669 K671 F672M646-E674 HydrophobicContact CE-CB 4.3Å; M646-E674 HydrophobicContact CG-CB 4.43Å; M646-E674 HydrophobicContact SD-CB 3.65Å; T669-E674 PolarHBondContact O-N 2.82Å; K671-E674 PolarHBondContact N-OE2 3.06Å; F672-E674 VanDerWaalsContact CA-OE2 3.24Å; F672-E674 WeakPolarHBondContact CA-OE2 3.42Å; F672-E674 WeakPolarHBondContact CB-OE2 3.42Å; F672-E674 PolarHBondContact N-OE2 2.57Å; F672-E674 PolarHBondContact O-N 2.83Å
675L74.4Confident76.1Confident96 Ų9678.8 Ų78.850%0.50340%0.398SS..EExtended strand (participates in β ladder)trans-97.9123.9-177.3-59.7174.1000109.8F668 T669F668-L675 CarbonylContact C-O 3.41Å; F668-L675 VanDerWaalsContact CA-O 3.31Å; F668-L675 WeakPolarHBondContact CA-O 3.29Å; T669-L675 HydrophobicContact CG2-CB 3.69Å; T669-L675 HydrophobicContact CG2-CD1 4.39Å; T669-L675 PolarHBondContact N-O 3.16Å; T669-L675 WeakPolarHBondContact O-CB 3.44Å; T669-L675 PolarHBondContact O-N 3.25Å
676E67.4Low76.4Confident112 Ų11276.4 Ų76.452%0.52339%0.39SS..EExtended strand (participates in β ladder)trans-85.1131.8168.8-172.9170.5-164.900109.1F668 D678 S697F668-E676 HydrophobicContact CD1-CB 4.15Å; F668-E676 HydrophobicContact CD1-CG 4.46Å; F668-E676 HydrophobicContact CE1-CB 4.07Å; F668-E676 HydrophobicContact CE1-CG 4.11Å; E676-D678 PolarHBondContact O-N 2.92Å; E676-S697 VanDerWaalsContact OE1-CA 3.23Å; E676-S697 WeakPolarHBondContact OE1-CA 3.47Å; E676-S697 VanDerWaalsContact OE1-CB 3.24Å; E676-S697 WeakPolarHBondContact OE1-CB 3.41Å; E676-S697 PolarHBondContact OE1-OG 2.85Å
677I67.6Low76.8Confident72 Ų7272.2 Ų72.237%0.36937%0.373SS..PPolyproline II helixtrans-69.2122.8175.8-63167.7000108.3P667 T669 P679P667-I677 HydrophobicContact CB-CB 4.37Å; P667-I677 WeakPolarHBondContact O-CB 3.43Å; P667-I677 VanDerWaalsContact O-CG1 3.3Å; P667-I677 WeakPolarHBondContact O-CG1 3.3Å; P667-I677 PolarHBondContact O-N 3.45Å; T669-I677 HydrophobicContact CG2-CG1 4.07Å; I677-P679 VanDerWaalsContact O-CD 3.25Å; I677-P679 WeakPolarHBondContact O-CD 3.43Å
678D64.4Low77.3Confident86 Ų8674 Ų7446%0.4639%0.394SS..  trans-63.7112.7175.2180-7.8000109.9E676 C680 I681E676-D678 PolarHBondContact O-N 2.92Å; D678-C680 PolarHBondContact O-N 3.47Å; D678-C680 VanDerWaalsContact O-N 3.12Å; D678-C680 WeakPolarHBondContact OD1-CB 3.27Å; D678-C680 PolarHBondContact OD1-N 2.76Å; D678-I681 HydrophobicContact CB-CD1 3.86Å; D678-I681 HydrophobicContact CB-CG1 3.95Å; D678-I681 PolarHBondContact O-N 2.84Å
679P67.3Low77.4Confident24 Ų2472.5 Ų72.516%0.15639%0.39CS..THydrogen-bonded Turntrans-70.4-6.5-175.831.1-35.7000113.2I677 A693I677-P679 VanDerWaalsContact O-CD 3.25Å; I677-P679 WeakPolarHBondContact O-CD 3.43Å; P679-A693 HydrophobicContact CG-CB 3.9Å
680C75.1Confident77.8Confident27 Ų2772.7 Ų72.718%0.18239%0.394CS..THydrogen-bonded Turntrans-94.2-3.5177.4-71.50000114.9D678 D682 H683 C691D678-C680 PolarHBondContact O-N 3.47Å; D678-C680 VanDerWaalsContact O-N 3.12Å; D678-C680 WeakPolarHBondContact OD1-CB 3.27Å; D678-C680 PolarHBondContact OD1-N 2.76Å; C680-D682 VanDerWaalsContact C-N 3.25Å; C680-D682 PolarHBondContact O-N 3.04Å; C680-H683 PolarHBondContact O-CD2 3.38Å; C680-H683 VanDerWaalsContact O-CD2 3.24Å; C680-C691 WeakPolarHBondContact CA-SG 3.36Å; C680-C691 HydrophobicContact CB-CB 3.89Å; C680-C691 WeakPolarHBondContact CB-SG 3.33Å; C680-C691 WeakPolarHBondContact SG-CB 3.05Å; C680-C691 CovalentContact SG-SG 2.05Å; C680-C691 PolarHBondContact SG-SG 2.73Å
681I74Confident78.2Confident140 Ų14072.4 Ų72.472%0.71839%0.388SS*.THydrogen-bonded Turntrans-67.1-26178.2-69176000112.3D678D678-I681 HydrophobicContact CB-CD1 3.86Å; D678-I681 HydrophobicContact CB-CG1 3.95Å; D678-I681 PolarHBondContact O-N 2.84Å
682D72.8Confident78.2Confident146 Ų14667.2 Ų67.278%0.78137%0.37SS*.THydrogen-bonded Turntrans-136.751.8178.7-167.627.9000112.1C680C680-D682 VanDerWaalsContact C-N 3.25Å; C680-D682 PolarHBondContact O-N 3.04Å
683H75.1Confident77.5Confident81 Ų8168.1 Ų68.138%0.37539%0.386SS..  trans-76.7147.6-175.668.361.5000113.5C680 C691 Y700C680-H683 PolarHBondContact O-CD2 3.38Å; C680-H683 VanDerWaalsContact O-CD2 3.24Å; H683-C691 HydrophobicContact CB-CB 3.85Å; H683-C691 VanDerWaalsContact CB-SG 3.56Å; H683-C691 WeakPolarHBondContact CD2-CB 3.5Å; H683-Y700 HydrophobicContact CB-CD2 4.24Å; H683-Y700 HydrophobicContact CB-CE2 4.22Å
684Q84.4Confident76.5Confident109 Ų10969.1 Ų69.151%0.50940%0.395SS..  trans-102.932.8176.5-59.9-179.58.700113.8L686 Y700 R712Q684-L686 PolarHBondContact O-N 3.1Å; Q684-Y700 PolarHBondContact N-OH 3.2Å; Q684-R712 HydrophobicContact CB-CG 4.28Å; Q684-R712 VanDerWaalsContact O-CB 3.28Å; Q684-R712 WeakPolarHBondContact O-CB 3.27Å; Q684-R712 WeakPolarHBondContact O-CD 3.01Å; Q684-R712 VanDerWaalsContact O-CG 3.31Å; Q684-R712 WeakPolarHBondContact O-CG 2.99Å
685C86.5Confident75.3Confident18 Ų1869.9 Ų69.912%0.12242%0.423CS..  trans-69.1115.6174.8-54.60000111.3G689 C702C685-G689 WeakPolarHBondContact CB-O 3.3Å; C685-C702 WeakPolarHBondContact CA-SG 3.36Å; C685-C702 HydrophobicContact CB-CB 3.74Å; C685-C702 WeakPolarHBondContact CB-SG 3.39Å; C685-C702 WeakPolarHBondContact SG-CA 3.02Å; C685-C702 WeakPolarHBondContact SG-CB 3.32Å; C685-C702 CovalentContact SG-SG 2.03Å; C685-C702 PolarHBondContact SG-SG 2.92Å
686L84.4Confident74.4Confident87 Ų8772.2 Ų72.246%0.45543%0.429SS..  trans-88174.1177.5-55.1176.6000111.1Q684 G688 G689 R712 C713 E714Q684-L686 PolarHBondContact O-N 3.1Å; L686-G688 PolarHBondContact O-N 2.74Å; L686-G689 PolarHBondContact O-N 3.02Å; L686-R712 WeakPolarHBondContact CA-O 3.2Å; L686-R712 VanDerWaalsContact CB-O 3.25Å; L686-R712 WeakPolarHBondContact CB-O 3.45Å; L686-R712 HydrophobicContact CG-CB 4.44Å; L686-R712 PolarHBondContact N-O 3.18Å; L686-C713 WeakPolarHBondContact O-CB 3.46Å; L686-E714 HydrophobicContact CD1-CB 4.03Å
687N81.3Confident73.8Confident76 Ų7669.1 Ų69.141%0.40642%0.42SS..THydrogen-bonded Turntrans50.934.5172.7-61.1-36000115.2F708 C713N687-F708 HydrophobicContact CB-CD1 4.06Å; N687-F708 HydrophobicContact CB-CD2 3.9Å; N687-F708 HydrophobicContact CB-CE1 4.23Å; N687-F708 HydrophobicContact CB-CE2 4.08Å; N687-F708 HydrophobicContact CB-CG 3.89Å; N687-F708 HydrophobicContact CB-CZ 4.24Å; N687-F708 VanDerWaalsContact ND2-CD1 3.31Å; N687-F708 WeakPolarHBondContact ND2-CD1 3.49Å; N687-F708 WeakPolarHBondContact ND2-CE1 3.09Å; N687-C713 PolarHBondContact ND2-O 2.71Å
688G78.8Confident73.5Confident54 Ų5467.5 Ų67.556%0.55742%0.421SS*.THydrogen-bonded Turntrans74.918.917800000114.8L686 Q705L686-G688 PolarHBondContact O-N 2.74Å; G688-Q705 PolarHBondContact O-NE2 2.79Å
689G82.2Confident73.8Confident8 Ų868.1 Ų68.18%0.08242%0.422CS..PPolyproline II helixtrans-67.5141.1176.200000113.3C685 L686 H703C685-G689 WeakPolarHBondContact CB-O 3.3Å; L686-G689 PolarHBondContact O-N 3.02Å; G689-H703 CarbonylContact C-O 3.48Å; G689-H703 WeakPolarHBondContact CA-O 3.29Å
690S85.6Confident74.2Confident75 Ų7570.4 Ų70.452%0.52443%0.427SS..EExtended strand (participates in β ladder)trans-93133.1179-172.80000111.4C702 H703S690-C702 CarbonylContact O-C 3.49Å; S690-H703 PolarHBondContact N-O 3.26Å; S690-H703 PolarHBondContact O-CD2 3.05Å; S690-H703 PolarHBondContact O-N 3.15Å
691C85.9Confident74.6Confident19 Ų1972.1 Ų72.113%0.12844%0.437CS..EExtended strand (participates in β ladder)trans-84.9138.2178.5-176.10000112.5C680 H683 Y700 V701C680-C691 WeakPolarHBondContact CA-SG 3.36Å; C680-C691 HydrophobicContact CB-CB 3.89Å; C680-C691 WeakPolarHBondContact CB-SG 3.33Å; C680-C691 WeakPolarHBondContact SG-CB 3.05Å; C680-C691 CovalentContact SG-SG 2.05Å; C680-C691 PolarHBondContact SG-SG 2.73Å; H683-C691 HydrophobicContact CB-CB 3.85Å; H683-C691 VanDerWaalsContact CB-SG 3.56Å; H683-C691 WeakPolarHBondContact CD2-CB 3.5Å; C691-Y700 VanDerWaalsContact SG-CB 3.57Å; C691-V701 WeakPolarHBondContact CA-O 3.25Å
692T82.8Confident75.2Confident57 Ų5766.1 Ų66.135%0.3541%0.408SS..EExtended strand (participates in β ladder)trans-134149.3162.456.90000110.7A694 Y700 V701 H703T692-A694 PolarHBondContact O-N 2.81Å; T692-Y700 CarbonylContact O-C 3.57Å; T692-Y700 WeakPolarHBondContact O-CA 3.02Å; T692-V701 PolarHBondContact N-O 3.23Å; T692-V701 PolarHBondContact O-N 3.23Å; T692-H703 WeakPolarHBondContact CG2-NE2 3.24Å; T692-H703 PolarHBondContact OG1-NE2 2.83Å
693A72.3Confident75.8Confident66 Ų6663.8 Ų63.855%0.54539%0.392SS..EExtended strand (participates in β ladder)trans-64.6129173.900000110.6P679P679-A693 HydrophobicContact CG-CB 3.9Å
694A62.2Low76.1Confident21 Ų2162 Ų6217%0.17439%0.388CS..  trans-80.9156.6173.700000109.8T692 K696 E699 V701T692-A694 PolarHBondContact O-N 2.81Å; A694-K696 PolarHBondContact O-N 3.5Å; A694-E699 HydrophobicContact CB-CB 3.6Å; A694-E699 PolarHBondContact N-O 3.38Å; A694-V701 HydrophobicContact CB-CG2 3.53Å
695G56.9Low75.7Confident94 Ų9462.7 Ų62.797%0.96939%0.391SS*.SBendtrans-64.712.1-17200000117.6
696K54.9Low74.7Confident144 Ų14470.6 Ų70.663%0.62643%0.426SS*.SBendtrans-126.5141.7170.6-69.8-178.1-178.1175.70109.5A694 G698 E699A694-K696 PolarHBondContact O-N 3.5Å; K696-G698 PolarHBondContact O-N 2.03Å; K696-E699 HydrophobicContact CB-CG 4.4Å; K696-E699 PolarHBondContact O-N 2.97Å; K696-E699 VanDerWaalsContact O-N 3.12Å
697S54.8Low73.9Confident47 Ų4768.6 Ų68.633%0.32942%0.422SS..THydrogen-bonded Turntrans-54.6124.3-177.4-150.20000112.1P667 F668 E676P667-S697 VanDerWaalsContact CD-OG 3.28Å; P667-S697 WeakPolarHBondContact CD-OG 3.24Å; P667-S697 WeakPolarHBondContact CG-OG 3.48Å; F668-S697 WeakPolarHBondContact CZ-OG 3.26Å; E676-S697 VanDerWaalsContact OE1-CA 3.23Å; E676-S697 WeakPolarHBondContact OE1-CA 3.47Å; E676-S697 VanDerWaalsContact OE1-CB 3.24Å; E676-S697 WeakPolarHBondContact OE1-CB 3.41Å; E676-S697 PolarHBondContact OE1-OG 2.85Å
698G62.1Low73.8Confident39 Ų3968.3 Ų68.340%0.40242%0.417SS..THydrogen-bonded Turntrans86.2-6.8178.900000115.9K696K696-G698 PolarHBondContact O-N 2.03Å
699E70.1Confident73.6Confident99 Ų9968.7 Ų68.746%0.46341%0.409SS..  trans-88.1138.6173.3-72.7-178.9178.800110.8A694 K696A694-E699 HydrophobicContact CB-CB 3.6Å; A694-E699 PolarHBondContact N-O 3.38Å; K696-E699 HydrophobicContact CB-CG 4.4Å; K696-E699 PolarHBondContact O-N 2.97Å; K696-E699 VanDerWaalsContact O-N 3.12Å
700Y76.5Confident73.2Confident71 Ų7169.6 Ų69.628%0.27842%0.418SS..EExtended strand (participates in β ladder)trans-121.8153.7168.966.4-85.7000111.1H683 Q684 C691 T692H683-Y700 HydrophobicContact CB-CD2 4.24Å; H683-Y700 HydrophobicContact CB-CE2 4.22Å; Q684-Y700 PolarHBondContact N-OH 3.2Å; C691-Y700 VanDerWaalsContact SG-CB 3.57Å; T692-Y700 CarbonylContact O-C 3.57Å; T692-Y700 WeakPolarHBondContact O-CA 3.02Å
701V82.4Confident72.9Confident64 Ų6475 Ų7539%0.38843%0.433SS..EExtended strand (participates in β ladder)trans-115.1127.1174.8-175.40000108.7C691 T692 A694C691-V701 WeakPolarHBondContact CA-O 3.25Å; T692-V701 PolarHBondContact N-O 3.23Å; T692-V701 PolarHBondContact O-N 3.23Å; A694-V701 HydrophobicContact CB-CG2 3.53Å
702C86.5Confident72.9Confident14 Ų1478.9 Ų78.910%0.09544%0.444CS..EExtended strand (participates in β ladder)trans-86.7120.8168.7-62.20000110.2C685 S690 C704 K711C685-C702 WeakPolarHBondContact CA-SG 3.36Å; C685-C702 HydrophobicContact CB-CB 3.74Å; C685-C702 WeakPolarHBondContact CB-SG 3.39Å; C685-C702 WeakPolarHBondContact SG-CA 3.02Å; C685-C702 WeakPolarHBondContact SG-CB 3.32Å; C685-C702 CovalentContact SG-SG 2.03Å; C685-C702 PolarHBondContact SG-SG 2.92Å; S690-C702 CarbonylContact O-C 3.49Å; C702-C704 PolarHBondContact O-N 2.81Å; C702-K711 PolarHBondContact SG-O 3.47Å
703H86.2Confident73Confident96 Ų9676.2 Ų76.244%0.44443%0.428SS..EExtended strand (participates in β ladder)trans-86.9103.2169.7-60.4-59.4000109.5G689 S690 T692G689-H703 CarbonylContact C-O 3.48Å; G689-H703 WeakPolarHBondContact CA-O 3.29Å; S690-H703 PolarHBondContact N-O 3.26Å; S690-H703 PolarHBondContact O-CD2 3.05Å; S690-H703 PolarHBondContact O-N 3.15Å; T692-H703 WeakPolarHBondContact CG2-NE2 3.24Å; T692-H703 PolarHBondContact OG1-NE2 2.83Å
704C82Confident73.7Confident45 Ų4576.9 Ų76.930%0.30442%0.42SS..  trans-76.1145.4-175.9-50.60000112.6C702 F708 C713C702-C704 PolarHBondContact O-N 2.81Å; C704-F708 HydrophobicContact CB-CB 4.41Å; C704-F708 WeakPolarHBondContact CB-O 3.27Å; C704-C713 WeakPolarHBondContact CA-SG 3.3Å; C704-C713 HydrophobicContact CB-CB 3.67Å; C704-C713 WeakPolarHBondContact CB-SG 3.32Å; C704-C713 WeakPolarHBondContact SG-CA 3.24Å; C704-C713 WeakPolarHBondContact SG-CB 3.4Å; C704-C713 CovalentContact SG-SG 2.04Å; C704-C713 PolarHBondContact SG-SG 3.1Å
705Q75.1Confident74.3Confident123 Ų12379.4 Ų79.458%0.57543%0.433SS*.  trans-70.8156.9171.1-68-169.6-1.600111.4G688 A707 F708G688-Q705 PolarHBondContact O-NE2 2.79Å; Q705-A707 PolarHBondContact O-N 3.42Å; Q705-F708 PolarHBondContact O-N 3.3Å; Q705-F708 VanDerWaalsContact O-N 3.16Å
706H66.1Low74.8Confident184 Ų18482.5 Ų82.585%0.85242%0.422SS*.THydrogen-bonded Turntrans-57.193.3179.9-73.3-83.9000111.8
707A67.3Low75.2Confident44 Ų4480.5 Ų80.536%0.36441%0.414SS..THydrogen-bonded Turntrans151.3-11.5168.300000111.5Q705 F717Q705-A707 PolarHBondContact O-N 3.42Å; A707-F717 WeakPolarHBondContact O-CB 3.19Å; A707-F717 PolarHBondContact O-N 2.75Å
708F79.4Confident75.8Confident70 Ų7082.2 Ų82.231%0.30742%0.419SS..EExtended strand (participates in β ladder)trans-120.4148.4-176.3-59.1-84.6000112.8N687 C704 Q705 C713 V715N687-F708 HydrophobicContact CB-CD1 4.06Å; N687-F708 HydrophobicContact CB-CD2 3.9Å; N687-F708 HydrophobicContact CB-CE1 4.23Å; N687-F708 HydrophobicContact CB-CE2 4.08Å; N687-F708 HydrophobicContact CB-CG 3.89Å; N687-F708 HydrophobicContact CB-CZ 4.24Å; N687-F708 VanDerWaalsContact ND2-CD1 3.31Å; N687-F708 WeakPolarHBondContact ND2-CD1 3.49Å; N687-F708 WeakPolarHBondContact ND2-CE1 3.09Å; C704-F708 HydrophobicContact CB-CB 4.41Å; C704-F708 WeakPolarHBondContact CB-O 3.27Å; Q705-F708 PolarHBondContact O-N 3.3Å; Q705-F708 VanDerWaalsContact O-N 3.16Å; F708-C713 HydrophobicContact CB-CB 4.33Å; F708-V715 CarbonylContact C-O 3.21Å; F708-V715 VanDerWaalsContact CA-O 3.25Å; F708-V715 WeakPolarHBondContact CA-O 3.39Å
709T74.1Confident75.9Confident62 Ų6281.6 Ų81.638%0.3841%0.408SS..EExtended strand (participates in β ladder)trans-136.8-175.3175.7-170.70000109.4C713 E714 V715T709-C713 CarbonylContact O-C 3.5Å; T709-C713 VanDerWaalsContact O-CA 3.27Å; T709-C713 WeakPolarHBondContact O-CA 3.18Å; T709-E714 PolarHBondContact O-N 2.9Å; T709-E714 VanDerWaalsContact O-N 3.13Å; T709-V715 HydrophobicContact CG2-CB 3.68Å; T709-V715 HydrophobicContact CG2-CG1 3.75Å; T709-V715 PolarHBondContact N-O 2.88Å; T709-V715 WeakPolarHBondContact O-CB 3.12Å; T709-V715 PolarHBondContact O-N 3.35Å
710G73.2Confident76.1Confident28 Ų2878.2 Ų78.229%0.28940%0.395SS..SBendtrans95.1161.9-171.700000112.8R712 C713 E714G710-R712 PolarHBondContact O-N 3.04Å; G710-C713 PolarHBondContact O-N 3.45Å; G710-C713 VanDerWaalsContact O-N 3.16Å; G710-E714 WeakPolarHBondContact CA-OE2 3.45Å
711K81.3Confident75.7Confident189 Ų18981.5 Ų81.582%0.82242%0.416SS*.THydrogen-bonded Turntrans-66.6-23.9-172.7-74.7-173.8173.4-175.20113.2C702 E714C702-K711 PolarHBondContact SG-O 3.47Å; K711-E714 PolarHBondContact N-OE2 2.05Å
712R85.3Confident74.8Confident100 Ų10081.8 Ų81.838%0.37743%0.431SS..THydrogen-bonded Turntrans-119.418.1176.5-69.3-176.8-62.3-145.5-2.6111.2Q684 L686 G710 E714Q684-R712 HydrophobicContact CB-CG 4.28Å; Q684-R712 VanDerWaalsContact O-CB 3.28Å; Q684-R712 WeakPolarHBondContact O-CB 3.27Å; Q684-R712 WeakPolarHBondContact O-CD 3.01Å; Q684-R712 VanDerWaalsContact O-CG 3.31Å; Q684-R712 WeakPolarHBondContact O-CG 2.99Å; L686-R712 WeakPolarHBondContact CA-O 3.2Å; L686-R712 VanDerWaalsContact CB-O 3.25Å; L686-R712 WeakPolarHBondContact CB-O 3.45Å; L686-R712 HydrophobicContact CG-CB 4.44Å; L686-R712 PolarHBondContact N-O 3.18Å; G710-R712 PolarHBondContact O-N 3.04Å; R712-E714 VanDerWaalsContact C-N 3.28Å; R712-E714 VanDerWaalsContact C-OE2 3.25Å; R712-E714 VanDerWaalsContact CA-OE2 3.31Å; R712-E714 WeakPolarHBondContact CA-OE2 3.31Å; R712-E714 PolarHBondContact N-OE2 3.37Å; R712-E714 PolarHBondContact O-N 3.5Å
713C85.3Confident74.2Confident0 Ų084.6 Ų84.60%044%0.443CS..SBendtrans61.332.2-175.8-48.90000114.3L686 N687 C704 F708 T709 G710L686-C713 WeakPolarHBondContact O-CB 3.46Å; N687-C713 PolarHBondContact ND2-O 2.71Å; C704-C713 WeakPolarHBondContact CA-SG 3.3Å; C704-C713 HydrophobicContact CB-CB 3.67Å; C704-C713 WeakPolarHBondContact CB-SG 3.32Å; C704-C713 WeakPolarHBondContact SG-CA 3.24Å; C704-C713 WeakPolarHBondContact SG-CB 3.4Å; C704-C713 CovalentContact SG-SG 2.04Å; C704-C713 PolarHBondContact SG-SG 3.1Å; F708-C713 HydrophobicContact CB-CB 4.33Å; T709-C713 CarbonylContact O-C 3.5Å; T709-C713 VanDerWaalsContact O-CA 3.27Å; T709-C713 WeakPolarHBondContact O-CA 3.18Å; G710-C713 PolarHBondContact O-N 3.45Å; G710-C713 VanDerWaalsContact O-N 3.16Å
714E85.5Confident73.8Confident81 Ų8186.5 Ų86.538%0.37945%0.45SS..  trans-88-14.5-174.470-88-136.400115.1L686 T709 G710 K711 R712L686-E714 HydrophobicContact CD1-CB 4.03Å; T709-E714 PolarHBondContact O-N 2.9Å; T709-E714 VanDerWaalsContact O-N 3.13Å; G710-E714 WeakPolarHBondContact CA-OE2 3.45Å; K711-E714 PolarHBondContact N-OE2 2.05Å; R712-E714 VanDerWaalsContact C-N 3.28Å; R712-E714 VanDerWaalsContact C-OE2 3.25Å; R712-E714 VanDerWaalsContact CA-OE2 3.31Å; R712-E714 WeakPolarHBondContact CA-OE2 3.31Å; R712-E714 PolarHBondContact N-OE2 3.37Å; R712-E714 PolarHBondContact O-N 3.5Å
715V75.8Confident73.9Confident73 Ų7385 Ų8544%0.44244%0.44SS..EExtended strand (participates in β ladder)trans-104.6134.3-173.4-175.50000110F708 T709F708-V715 CarbonylContact C-O 3.21Å; F708-V715 VanDerWaalsContact CA-O 3.25Å; F708-V715 WeakPolarHBondContact CA-O 3.39Å; T709-V715 HydrophobicContact CG2-CB 3.68Å; T709-V715 HydrophobicContact CG2-CG1 3.75Å; T709-V715 PolarHBondContact N-O 2.88Å; T709-V715 WeakPolarHBondContact O-CB 3.12Å; T709-V715 PolarHBondContact O-N 3.35Å
716E67.9Low74.1Confident159 Ų15983.7 Ų83.774%0.74344%0.435SS*.EExtended strand (participates in β ladder)trans-75.5136.7172.7-162.7170.9-171.500110.5D718E716-D718 PolarHBondContact O-N 2.72Å
717F62.8Low74.5Confident103 Ų10378.6 Ų78.645%0.45241%0.414SS..  trans-74.6108.9-169.6-172.2-88.7000112.6A707 P719A707-F717 WeakPolarHBondContact O-CB 3.19Å; A707-F717 PolarHBondContact O-N 2.75Å; F717-P719 HydrophobicContact CD1-CB 4.42Å; F717-P719 HydrophobicContact CE1-CB 3.87Å
718D66.1Low74.8Confident82 Ų8279.6 Ų79.644%0.43943%0.429SS..  trans-91.4113164-178.8-14.3000109.9E716 C720 I721E716-D718 PolarHBondContact O-N 2.72Å; D718-C720 PolarHBondContact O-N 3.11Å; D718-C720 VanDerWaalsContact O-N 3.09Å; D718-C720 PolarHBondContact OD1-N 2.75Å; D718-I721 HydrophobicContact CB-CB 4.45Å; D718-I721 HydrophobicContact CB-CD1 3.78Å; D718-I721 HydrophobicContact CB-CG1 3.87Å; D718-I721 PolarHBondContact O-N 3.42Å
719P65Low74.8Confident26 Ų2676.5 Ų76.517%0.16942%0.417CS..THydrogen-bonded Turntrans-64.2-12.4-177.225.7-33.4000114.7F717 A733F717-P719 HydrophobicContact CD1-CB 4.42Å; F717-P719 HydrophobicContact CE1-CB 3.87Å; P719-A733 HydrophobicContact CG-CB 3.72Å
720C74.6Confident75.3Confident28 Ų2879 Ų7919%0.18943%0.428CS..THydrogen-bonded Turntrans-98.1-10.3177.1-78.90000114.8D718 G722 H723 C731D718-C720 PolarHBondContact O-N 3.11Å; D718-C720 VanDerWaalsContact O-N 3.09Å; D718-C720 PolarHBondContact OD1-N 2.75Å; C720-G722 PolarHBondContact O-N 2.95Å; C720-H723 PolarHBondContact O-CD2 2.77Å; C720-H723 PolarHBondContact O-N 3.07Å; C720-C731 WeakPolarHBondContact CA-SG 3.4Å; C720-C731 HydrophobicContact CB-CB 3.96Å; C720-C731 WeakPolarHBondContact CB-SG 3.03Å; C720-C731 WeakPolarHBondContact SG-CB 3.42Å; C720-C731 CovalentContact SG-SG 2.07Å; C720-C731 PolarHBondContact SG-SG 3.12Å
721I67.4Low75.8Confident140 Ų14078.4 Ų78.472%0.71842%0.419SS*.THydrogen-bonded Turntrans-78112175.5-63.1178.9000109.4D718D718-I721 HydrophobicContact CB-CB 4.45Å; D718-I721 HydrophobicContact CB-CD1 3.78Å; D718-I721 HydrophobicContact CB-CG1 3.87Å; D718-I721 PolarHBondContact O-N 3.42Å
722G64Low75.9Confident70 Ų7072.3 Ų72.372%0.72240%0.398SS*.THydrogen-bonded Turntrans84.219.9-174.600000114.2C720C720-G722 PolarHBondContact O-N 2.95Å
723H74.8Confident75.3Confident74 Ų7470.8 Ų70.834%0.34341%0.407SS..  trans-50.4142.4175.167.166.6000111.4C720 C725 C731 Y740C720-H723 PolarHBondContact O-CD2 2.77Å; C720-H723 PolarHBondContact O-N 3.07Å; H723-C725 VanDerWaalsContact C-N 3.32Å; H723-C725 PolarHBondContact O-N 2.03Å; H723-C731 HydrophobicContact CB-CB 3.93Å; H723-C731 WeakPolarHBondContact CD2-CB 3.04Å; H723-Y740 HydrophobicContact CB-CD2 4.23Å; H723-Y740 HydrophobicContact CB-CE2 4.18Å
724K77.2Confident74.4Confident135 Ų13572 Ų7259%0.58742%0.416SS*.  trans-93.819.3178.4-66-164.1-179.8-1720113.5M726 Y740K724-M726 WeakPolarHBondContact O-CG 3.31Å; K724-M726 PolarHBondContact O-N 3.49Å; K724-Y740 PolarHBondContact N-OH 3.46Å
725C83.6Confident73.1Confident15 Ų1572.6 Ų72.610%0.10145%0.445CS..  trans-56110.2170.2-50.70000109.3H723 G729 C742 R752H723-C725 VanDerWaalsContact C-N 3.32Å; H723-C725 PolarHBondContact O-N 2.03Å; C725-G729 WeakPolarHBondContact CB-O 3.28Å; C725-C742 WeakPolarHBondContact CA-SG 3.03Å; C725-C742 HydrophobicContact CB-CB 3.77Å; C725-C742 WeakPolarHBondContact CB-SG 3.4Å; C725-C742 VanDerWaalsContact SG-CA 3.58Å; C725-C742 WeakPolarHBondContact SG-CB 3.34Å; C725-C742 CovalentContact SG-SG 2.02Å; C725-C742 PolarHBondContact SG-SG 3.29Å; C725-R752 CarbonylContact C-O 3.44Å
726M79.3Confident72.3Confident94 Ų9476 Ų7646%0.46346%0.456SS..  trans-82.5169.7178.9-61.2-170.1172.700110.1K724 G728 G729 R752 C753 E754K724-M726 WeakPolarHBondContact O-CG 3.31Å; K724-M726 PolarHBondContact O-N 3.49Å; M726-G728 PolarHBondContact O-N 3.32Å; M726-G729 PolarHBondContact O-N 2.88Å; M726-R752 WeakPolarHBondContact CB-O 2.99Å; M726-R752 PolarHBondContact N-O 3.31Å; M726-C753 VanDerWaalsContact O-CB 3.3Å; M726-C753 WeakPolarHBondContact O-CB 3.16Å; M726-E754 HydrophobicContact CG-CB 4.35Å; M726-E754 HydrophobicContact SD-CB 3.53Å; M726-E754 VanDerWaalsContact SD-CB 3.53Å
727N74.3Confident71.7Confident78 Ų7873.4 Ų73.442%0.41746%0.455SS..THydrogen-bonded Turntrans52.333.1168.9-58-44.9000115.5F748 C753N727-F748 HydrophobicContact CB-CB 4.2Å; N727-F748 HydrophobicContact CB-CD1 3.46Å; N727-F748 VanDerWaalsContact CB-CD1 3.46Å; N727-F748 HydrophobicContact CB-CD2 3.55Å; N727-F748 HydrophobicContact CB-CE1 3.58Å; N727-F748 HydrophobicContact CB-CE2 3.69Å; N727-F748 HydrophobicContact CB-CG 3.44Å; N727-F748 VanDerWaalsContact CB-CG 3.44Å; N727-F748 HydrophobicContact CB-CZ 3.69Å; N727-F748 WeakPolarHBondContact ND2-CD1 3.5Å; N727-F748 WeakPolarHBondContact ND2-CE1 3.35Å; N727-C753 PolarHBondContact ND2-O 3.24Å
728G73.6Confident71.5Confident65 Ų6570.3 Ų70.367%0.6745%0.452SS*.THydrogen-bonded Turntrans83.38.9177.500000115.9M726M726-G728 PolarHBondContact O-N 3.32Å
729G80.6Confident71.6Confident5 Ų571.7 Ų71.75%0.05246%0.456CS..PPolyproline II helixtrans-62.9137.4-179.600000114.2C725 M726 H743C725-G729 WeakPolarHBondContact CB-O 3.28Å; M726-G729 PolarHBondContact O-N 2.88Å; G729-H743 CarbonylContact C-O 3.57Å; G729-H743 WeakPolarHBondContact CA-O 3.45Å
730N84.2Confident72.1Confident115 Ų11573.8 Ų73.862%0.61546%0.461SS*.EExtended strand (participates in β ladder)trans-88.2133.1-177.5-163.313.5000112C742 H743N730-C742 CarbonylContact O-C 3.23Å; N730-C742 WeakPolarHBondContact O-CA 3.25Å; N730-H743 HydrophobicContact CB-CB 4.34Å; N730-H743 PolarHBondContact N-O 2.79Å; N730-H743 PolarHBondContact O-N 2.03Å; N730-H743 PolarHBondContact O-ND1 2.03Å
731C84.1Confident72.5Confident15 Ų1575.8 Ų75.810%0.10147%0.472CS..EExtended strand (participates in β ladder)trans-94.8137.7-175.3-177.80000113C720 H723 V741C720-C731 WeakPolarHBondContact CA-SG 3.4Å; C720-C731 HydrophobicContact CB-CB 3.96Å; C720-C731 WeakPolarHBondContact CB-SG 3.03Å; C720-C731 WeakPolarHBondContact SG-CB 3.42Å; C720-C731 CovalentContact SG-SG 2.07Å; C720-C731 PolarHBondContact SG-SG 3.12Å; H723-C731 HydrophobicContact CB-CB 3.93Å; H723-C731 WeakPolarHBondContact CD2-CB 3.04Å; C731-V741 WeakPolarHBondContact CA-O 3.44Å
732T83Confident73.4Confident61 Ų6169.8 Ų69.837%0.37444%0.442SS..EExtended strand (participates in β ladder)trans-135.1142.4167.659.50000111A734 Y740 V741 H743T732-A734 PolarHBondContact O-N 3.36Å; T732-Y740 CarbonylContact O-C 3.24Å; T732-Y740 WeakPolarHBondContact O-CA 3.25Å; T732-V741 PolarHBondContact N-O 3.37Å; T732-V741 PolarHBondContact O-N 2.95Å; T732-H743 PolarHBondContact OG1-CE1 3.35Å; T732-H743 VanDerWaalsContact OG1-CE1 3.25Å
733A72.2Confident74.5Confident68 Ų6871.5 Ų71.556%0.56243%0.431SS*.EExtended strand (participates in β ladder)trans-62.9128.717500000111.4P719P719-A733 HydrophobicContact CG-CB 3.72Å
734A66.9Low74.7Confident24 Ų2470 Ų7020%0.19843%0.429CS..  trans-89.5136.1169.200000107.9T732 Q736 E739 V741T732-A734 PolarHBondContact O-N 3.36Å; A734-Q736 PolarHBondContact O-N 3.5Å; A734-E739 HydrophobicContact CB-CB 3.68Å; A734-E739 PolarHBondContact N-O 3.12Å; A734-V741 HydrophobicContact CB-CG2 3.78Å
735G58.7Low74.7Confident95 Ų9570.2 Ų70.298%0.97943%0.432SS*.SBendtrans-62.813.2-164.400000118.8
736Q58.3Low74.2Confident145 Ų14577.8 Ų77.868%0.67847%0.465SS*.SBendtrans-112.8138170.7-65.6-175.88.900110.2A734 G738 E739A734-Q736 PolarHBondContact O-N 3.5Å; Q736-G738 PolarHBondContact O-N 3.21Å; Q736-E739 PolarHBondContact O-N 2.86Å; Q736-E739 VanDerWaalsContact O-N 3.08Å
737S55.1Low73.7Confident104 Ų10474.6 Ų74.673%0.72745%0.452SS*.THydrogen-bonded Turntrans-46.2102.6-177.2163.60000112.8
738G58.9Low73.8Confident38 Ų3872.9 Ų72.939%0.39244%0.44SS..THydrogen-bonded Turntrans109.6-8173.400000116.3Q736Q736-G738 PolarHBondContact O-N 3.21Å
739E67.5Low73.9Confident111 Ų11173.2 Ų73.252%0.51943%0.43SS..  trans-91.6142.6-179.7-75.8-169.4149.600113.3A734 Q736A734-E739 HydrophobicContact CB-CB 3.68Å; A734-E739 PolarHBondContact N-O 3.12Å; Q736-E739 PolarHBondContact O-N 2.86Å; Q736-E739 VanDerWaalsContact O-N 3.08Å
740Y76.8Confident73.6Confident70 Ų7074.3 Ų74.328%0.27544%0.441SS..EExtended strand (participates in β ladder)trans-131.2153.2170.866.6-85.2000110.8H723 K724 T732 C742H723-Y740 HydrophobicContact CB-CD2 4.23Å; H723-Y740 HydrophobicContact CB-CE2 4.18Å; K724-Y740 PolarHBondContact N-OH 3.46Å; T732-Y740 CarbonylContact O-C 3.24Å; T732-Y740 WeakPolarHBondContact O-CA 3.25Å; Y740-C742 VanDerWaalsContact CE2-SG 3.55Å
741V82.4Confident73.4Confident69 Ų6978 Ų7842%0.41845%0.452SS..EExtended strand (participates in β ladder)trans-116.3127.6177.7-178.30000109.3C731 T732 A734C731-V741 WeakPolarHBondContact CA-O 3.44Å; T732-V741 PolarHBondContact N-O 3.37Å; T732-V741 PolarHBondContact O-N 2.95Å; A734-V741 HydrophobicContact CB-CG2 3.78Å
742C85.1Confident73.4Confident14 Ų1482.2 Ų82.210%0.09547%0.466CS..EExtended strand (participates in β ladder)trans-93.7128173.3-60.50000111C725 N730 Y740 K751C725-C742 WeakPolarHBondContact CA-SG 3.03Å; C725-C742 HydrophobicContact CB-CB 3.77Å; C725-C742 WeakPolarHBondContact CB-SG 3.4Å; C725-C742 VanDerWaalsContact SG-CA 3.58Å; C725-C742 WeakPolarHBondContact SG-CB 3.34Å; C725-C742 CovalentContact SG-SG 2.02Å; C725-C742 PolarHBondContact SG-SG 3.29Å; N730-C742 CarbonylContact O-C 3.23Å; N730-C742 WeakPolarHBondContact O-CA 3.25Å; Y740-C742 VanDerWaalsContact CE2-SG 3.55Å; C742-K751 WeakPolarHBondContact CB-O 3.24Å
743H87.1Confident73.4Confident107 Ų10779.3 Ų79.350%0.49545%0.448SS..EExtended strand (participates in β ladder)trans-97.4110.1174.2-64.564.6000108.6G729 N730 T732G729-H743 CarbonylContact C-O 3.57Å; G729-H743 WeakPolarHBondContact CA-O 3.45Å; N730-H743 HydrophobicContact CB-CB 4.34Å; N730-H743 PolarHBondContact N-O 2.79Å; N730-H743 PolarHBondContact O-N 2.03Å; N730-H743 PolarHBondContact O-ND1 2.03Å; T732-H743 PolarHBondContact OG1-CE1 3.35Å; T732-H743 VanDerWaalsContact OG1-CE1 3.25Å
744C79.8Confident73.8Confident42 Ų4279.1 Ų79.128%0.28444%0.435SS..PPolyproline II helixtrans-88133.8-170.8-52.60000113.2F748 G750 C753C744-F748 HydrophobicContact CB-CB 4.48Å; C744-F748 VanDerWaalsContact CB-O 3.24Å; C744-F748 WeakPolarHBondContact CB-O 3.4Å; C744-G750 PolarHBondContact SG-O 2.99Å; C744-C753 WeakPolarHBondContact CA-SG 2.92Å; C744-C753 HydrophobicContact CB-CB 3.74Å; C744-C753 WeakPolarHBondContact CB-SG 3.41Å; C744-C753 WeakPolarHBondContact SG-CA 3Å; C744-C753 WeakPolarHBondContact SG-CB 3.27Å; C744-C753 CovalentContact SG-SG 2.04Å; C744-C753 PolarHBondContact SG-SG 3.18Å
745E77.1Confident74.1Confident139 Ų13981.4 Ų81.465%0.6545%0.447SS*.PPolyproline II helixtrans-79.6138171.8-143.8177.7-177.500109.8F748E745-F748 WeakPolarHBondContact O-CB 3.02Å; E745-F748 WeakPolarHBondContact O-CD2 3.34Å; E745-F748 PolarHBondContact O-N 2.8Å
746H73Confident74.2Confident174 Ų17478.8 Ų78.881%0.80642%0.42SS*.THydrogen-bonded Turntrans-62.7133.7177.8-90.915.8000110.6
747P68.8Low74.4Confident28 Ų2875.9 Ų75.918%0.18241%0.408CS..THydrogen-bonded Turncis-108.446.715.940.2-29.8000113.4I757 P777P747-I757 HydrophobicContact CB-CB 4.39Å; P747-I757 HydrophobicContact CB-CD1 4.33Å; P747-I757 WeakPolarHBondContact O-CB 3.43Å; P747-I757 VanDerWaalsContact O-CG1 3.29Å; P747-I757 WeakPolarHBondContact O-CG1 3Å; P747-I757 PolarHBondContact O-N 3.06Å; P747-P777 HydrophobicContact CG-CB 4.16Å
748F76.7Confident74.9Confident41 Ų4175.1 Ų75.118%0.1840%0.396CS..EExtended strand (participates in β ladder)trans-105144177.1-56.5-76.1000112N727 C744 E745 C753 V755 P777N727-F748 HydrophobicContact CB-CB 4.2Å; N727-F748 HydrophobicContact CB-CD1 3.46Å; N727-F748 VanDerWaalsContact CB-CD1 3.46Å; N727-F748 HydrophobicContact CB-CD2 3.55Å; N727-F748 HydrophobicContact CB-CE1 3.58Å; N727-F748 HydrophobicContact CB-CE2 3.69Å; N727-F748 HydrophobicContact CB-CG 3.44Å; N727-F748 VanDerWaalsContact CB-CG 3.44Å; N727-F748 HydrophobicContact CB-CZ 3.69Å; N727-F748 WeakPolarHBondContact ND2-CD1 3.5Å; N727-F748 WeakPolarHBondContact ND2-CE1 3.35Å; C744-F748 HydrophobicContact CB-CB 4.48Å; C744-F748 VanDerWaalsContact CB-O 3.24Å; C744-F748 WeakPolarHBondContact CB-O 3.4Å; E745-F748 WeakPolarHBondContact O-CB 3.02Å; E745-F748 WeakPolarHBondContact O-CD2 3.34Å; E745-F748 PolarHBondContact O-N 2.8Å; F748-C753 HydrophobicContact CB-CB 4.26Å; F748-V755 CarbonylContact C-O 3.47Å; F748-V755 WeakPolarHBondContact CA-O 3.13Å; F748-P777 HydrophobicContact CE2-CB 4.49Å; F748-P777 HydrophobicContact CZ-CB 4.03Å; F748-P777 HydrophobicContact CZ-CG 4.45Å
749T76.4Confident75.3Confident72 Ų7274.5 Ų74.544%0.44239%0.385SS..EExtended strand (participates in β ladder)trans-139.3-178.3176.9-169.30000110.2C753 E754 V755 I757T749-C753 CarbonylContact O-C 3.2Å; T749-C753 VanDerWaalsContact O-C 3.24Å; T749-C753 WeakPolarHBondContact O-CA 3.1Å; T749-E754 PolarHBondContact O-N 3.46Å; T749-V755 HydrophobicContact CG2-CB 3.7Å; T749-V755 HydrophobicContact CG2-CG1 3.73Å; T749-V755 PolarHBondContact N-O 3.22Å; T749-V755 WeakPolarHBondContact O-CA 3.42Å; T749-V755 WeakPolarHBondContact O-CB 3.45Å; T749-V755 PolarHBondContact O-N 2.8Å; T749-I757 HydrophobicContact CG2-CG1 4.14Å
750G73.5Confident75.9Confident29 Ų2970.4 Ų70.430%0.29937%0.368SS..SBendtrans95.5161.4-173.400000113.1C744 R752 C753C744-G750 PolarHBondContact SG-O 2.99Å; G750-R752 PolarHBondContact O-N 2.98Å; G750-R752 VanDerWaalsContact O-N 3.15Å; G750-C753 PolarHBondContact O-N 3.32Å; G750-C753 VanDerWaalsContact O-N 3.08Å
751K80.5Confident75.7Confident191 Ų19172.7 Ų72.783%0.8339%0.389SS*.THydrogen-bonded Turntrans-62.9-22.1-174.9-72.2-169.1174.7-171.50113.4C742 E754C742-K751 WeakPolarHBondContact CB-O 3.24Å; K751-E754 PolarHBondContact N-OE2 3.41Å
752R83.4Confident75.4Confident104 Ų10476.9 Ų76.939%0.39241%0.409SS..THydrogen-bonded Turntrans-12320.8176.3-65.2178.4-69.4-146.91111.4C725 M726 G750 E754C725-R752 CarbonylContact C-O 3.44Å; M726-R752 WeakPolarHBondContact CB-O 2.99Å; M726-R752 PolarHBondContact N-O 3.31Å; G750-R752 PolarHBondContact O-N 2.98Å; G750-R752 VanDerWaalsContact O-N 3.15Å; R752-E754 VanDerWaalsContact C-OE2 3.26Å; R752-E754 VanDerWaalsContact CA-OE2 3.28Å; R752-E754 WeakPolarHBondContact CA-OE2 2.97Å; R752-E754 WeakPolarHBondContact CB-OE2 3.46Å; R752-E754 IonicContact CZ-OE1 2.8Å; R752-E754 PolarHBondContact N-OE2 3.37Å; R752-E754 IonicContact NE-OE1 3.06Å; R752-E754 PolarHBondContact NE-OE1 2.66Å; R752-E754 IonicContact NH2-OE1 2.98Å; R752-E754 PolarHBondContact NH2-OE1 2.75Å; R752-E754 PolarHBondContact O-N 3.28Å; R752-E754 VanDerWaalsContact O-N 3.12Å
753C82.4Confident75.2Confident0 Ų079.5 Ų79.50%042%0.42CS..SBendtrans56.725.6-176.6-45.30000113.4M726 N727 C744 F748 T749 G750M726-C753 VanDerWaalsContact O-CB 3.3Å; M726-C753 WeakPolarHBondContact O-CB 3.16Å; N727-C753 PolarHBondContact ND2-O 3.24Å; C744-C753 WeakPolarHBondContact CA-SG 2.92Å; C744-C753 HydrophobicContact CB-CB 3.74Å; C744-C753 WeakPolarHBondContact CB-SG 3.41Å; C744-C753 WeakPolarHBondContact SG-CA 3Å; C744-C753 WeakPolarHBondContact SG-CB 3.27Å; C744-C753 CovalentContact SG-SG 2.04Å; C744-C753 PolarHBondContact SG-SG 3.18Å; F748-C753 HydrophobicContact CB-CB 4.26Å; T749-C753 CarbonylContact O-C 3.2Å; T749-C753 VanDerWaalsContact O-C 3.24Å; T749-C753 WeakPolarHBondContact O-CA 3.1Å; G750-C753 PolarHBondContact O-N 3.32Å; G750-C753 VanDerWaalsContact O-N 3.08Å
754E80.8Confident75.2Confident65 Ų6581 Ų8130%0.30443%0.425SS..  trans-80.4-20.4-176.466.2-91.7-112.300113.1M726 T749 K751 R752 G756M726-E754 HydrophobicContact CG-CB 4.35Å; M726-E754 HydrophobicContact SD-CB 3.53Å; M726-E754 VanDerWaalsContact SD-CB 3.53Å; T749-E754 PolarHBondContact O-N 3.46Å; K751-E754 PolarHBondContact N-OE2 3.41Å; R752-E754 VanDerWaalsContact C-OE2 3.26Å; R752-E754 VanDerWaalsContact CA-OE2 3.28Å; R752-E754 WeakPolarHBondContact CA-OE2 2.97Å; R752-E754 WeakPolarHBondContact CB-OE2 3.46Å; R752-E754 IonicContact CZ-OE1 2.8Å; R752-E754 PolarHBondContact N-OE2 3.37Å; R752-E754 IonicContact NE-OE1 3.06Å; R752-E754 PolarHBondContact NE-OE1 2.66Å; R752-E754 IonicContact NH2-OE1 2.98Å; R752-E754 PolarHBondContact NH2-OE1 2.75Å; R752-E754 PolarHBondContact O-N 3.28Å; R752-E754 VanDerWaalsContact O-N 3.12Å; E754-G756 PolarHBondContact O-N 2.95Å
755V72.7Confident75.6Confident72 Ų7279.8 Ų79.844%0.43642%0.417SS..EExtended strand (participates in β ladder)trans-90.6103.9-177.3-174.50000107.8F748 T749 I757F748-V755 CarbonylContact C-O 3.47Å; F748-V755 WeakPolarHBondContact CA-O 3.13Å; T749-V755 HydrophobicContact CG2-CB 3.7Å; T749-V755 HydrophobicContact CG2-CG1 3.73Å; T749-V755 PolarHBondContact N-O 3.22Å; T749-V755 WeakPolarHBondContact O-CA 3.42Å; T749-V755 WeakPolarHBondContact O-CB 3.45Å; T749-V755 PolarHBondContact O-N 2.8Å; V755-I757 PolarHBondContact O-N 3.38Å
756G60.9Low75.9Confident40 Ų4079.2 Ų79.241%0.41241%0.412SS..EExtended strand (participates in β ladder)trans-64.9131.5161.500000108.9E754 D758E754-G756 PolarHBondContact O-N 2.95Å; G756-D758 PolarHBondContact O-N 2.84Å
757I64Low76.4Confident84 Ų8474.7 Ų74.743%0.43139%0.394SS..  trans-65.7116.9168.7-63.4169.1000106.4P747 T749 V755 P759P747-I757 HydrophobicContact CB-CB 4.39Å; P747-I757 HydrophobicContact CB-CD1 4.33Å; P747-I757 WeakPolarHBondContact O-CB 3.43Å; P747-I757 VanDerWaalsContact O-CG1 3.29Å; P747-I757 WeakPolarHBondContact O-CG1 3Å; P747-I757 PolarHBondContact O-N 3.06Å; T749-I757 HydrophobicContact CG2-CG1 4.14Å; V755-I757 PolarHBondContact O-N 3.38Å; I757-P759 WeakPolarHBondContact O-CD 3.42Å; I757-P759 VanDerWaalsContact O-N 3.13Å
758D64.6Low76.9Confident88 Ų8877.1 Ų77.147%0.47142%0.424SS..  trans-63.8111174.9177.81.9000108.3G756 C760 V761G756-D758 PolarHBondContact O-N 2.84Å; D758-C760 PolarHBondContact O-N 2.85Å; D758-C760 VanDerWaalsContact OD1-CB 3.26Å; D758-C760 WeakPolarHBondContact OD1-CB 3.35Å; D758-C760 PolarHBondContact OD1-N 2.06Å; D758-V761 HydrophobicContact CB-CG2 3.82Å; D758-V761 PolarHBondContact O-N 3.16Å; D758-V761 VanDerWaalsContact O-N 3.16Å
759P68.7Low77.3Confident25 Ų2575.6 Ų75.616%0.16242%0.419CS..THydrogen-bonded Turntrans-67.1-7.2-177.230.9-34.9000112.2I757 A773 D779 Y780I757-P759 WeakPolarHBondContact O-CD 3.42Å; I757-P759 VanDerWaalsContact O-N 3.13Å; P759-A773 HydrophobicContact CG-CB 4.42Å; P759-D779 VanDerWaalsContact CG-O 3.26Å; P759-D779 WeakPolarHBondContact CG-O 3.4Å; P759-Y780 HydrophobicContact CB-CD1 4.08Å; P759-Y780 WeakPolarHBondContact O-CD1 3.38Å
760C78.2Confident77.8Confident25 Ų2577 Ų7717%0.16942%0.424CS..THydrogen-bonded Turntrans-91.1-2.2176.1-64.40000115.3D758 D762 H763 C771D758-C760 PolarHBondContact O-N 2.85Å; D758-C760 VanDerWaalsContact OD1-CB 3.26Å; D758-C760 WeakPolarHBondContact OD1-CB 3.35Å; D758-C760 PolarHBondContact OD1-N 2.06Å; C760-D762 VanDerWaalsContact C-N 3.31Å; C760-D762 PolarHBondContact O-N 2.94Å; C760-H763 PolarHBondContact O-CD2 2.73Å; C760-C771 WeakPolarHBondContact CA-SG 3.35Å; C760-C771 HydrophobicContact CB-CB 3.67Å; C760-C771 WeakPolarHBondContact CB-SG 3.2Å; C760-C771 WeakPolarHBondContact SG-CB 3.46Å; C760-C771 PolarHBondContact SG-O 3.08Å; C760-C771 CovalentContact SG-SG 2.04Å; C760-C771 PolarHBondContact SG-SG 3.04Å
761V74.5Confident78.4Confident118 Ų11876.4 Ų76.472%0.71542%0.415SS*.THydrogen-bonded Turntrans-74.5-19.5178.8174.70000113D758D758-V761 HydrophobicContact CB-CG2 3.82Å; D758-V761 PolarHBondContact O-N 3.16Å; D758-V761 VanDerWaalsContact O-N 3.16Å
762D75.1Confident78.6Confident157 Ų15769.4 Ų69.484%0.8439%0.388SS*.THydrogen-bonded Turntrans-14346.1177.1-152.911.6000111.6C760C760-D762 VanDerWaalsContact C-N 3.31Å; C760-D762 PolarHBondContact O-N 2.94Å
763H80.6Confident78.3Confident69 Ų6968 Ų6832%0.31940%0.398SS..  trans-75.3154.3-174.96656.3000113.4C760 C765 C771 Y780C760-H763 PolarHBondContact O-CD2 2.73Å; H763-C765 WeakPolarHBondContact ND1-CB 3.4Å; H763-C765 PolarHBondContact ND1-N 3.28Å; H763-C771 HydrophobicContact CB-CB 4.25Å; H763-C771 WeakPolarHBondContact CD2-CB 3.31Å; H763-Y780 HydrophobicContact CB-CD2 3.92Å; H763-Y780 HydrophobicContact CB-CE2 3.6Å
764K87.3Confident77.8Confident138 Ų13868.7 Ų68.760%0.641%0.406SS*.  trans-88.42.8176-66.2-171.2-179.9-171.60115K766 Y780 W792K764-K766 PolarHBondContact O-N 2.75Å; K764-Y780 WeakPolarHBondContact CB-OH 3.31Å; K764-Y780 PolarHBondContact N-OH 2.99Å; K764-W792 HydrophobicContact CB-CD2 3.95Å; K764-W792 HydrophobicContact CB-CE3 3.62Å; K764-W792 HydrophobicContact CB-CH2 4.49Å; K764-W792 HydrophobicContact CB-CZ3 3.94Å; K764-W792 HydrophobicContact CD-CH2 4.45Å; K764-W792 HydrophobicContact CD-CZ2 4.43Å
765C87.7Confident77.3Confident16 Ų1675.7 Ų75.711%0.10844%0.435CS..  trans-56.3132.9179.8-510000112.1H763 A769 C782H763-C765 WeakPolarHBondContact ND1-CB 3.4Å; H763-C765 PolarHBondContact ND1-N 3.28Å; C765-A769 HydrophobicContact CB-CB 4.11Å; C765-C782 WeakPolarHBondContact CA-SG 3.01Å; C765-C782 HydrophobicContact CB-CB 3.74Å; C765-C782 WeakPolarHBondContact CB-SG 3.41Å; C765-C782 VanDerWaalsContact SG-CA 3.54Å; C765-C782 WeakPolarHBondContact SG-CB 3.44Å; C765-C782 CovalentContact SG-SG 2.02Å; C765-C782 PolarHBondContact SG-SG 2.8Å
766K85.1Confident76.6Confident127 Ų12779.6 Ų79.655%0.55245%0.446SS*.  trans-109.6174.4-179-62.7-73.7-179.8175.20110.7K764 G768 A769 W792 D794K764-K766 PolarHBondContact O-N 2.75Å; K766-G768 VanDerWaalsContact C-N 3.27Å; K766-G768 PolarHBondContact O-N 3.26Å; K766-G768 VanDerWaalsContact O-N 3.11Å; K766-A769 VanDerWaalsContact O-CB 3.26Å; K766-A769 WeakPolarHBondContact O-CB 3.32Å; K766-A769 PolarHBondContact O-N 3.38Å; K766-W792 WeakPolarHBondContact CB-O 3.24Å; K766-W792 PolarHBondContact N-O 3.47Å; K766-D794 HydrophobicContact CG-CB 4.44Å
767N82.7Confident76.4Confident80 Ų8082.2 Ų82.243%0.42846%0.456SS..THydrogen-bonded Turntrans5433.8169.8-58.9-35.6000115.7A769 P785 F788 C793N767-A769 VanDerWaalsContact C-N 3.28Å; N767-A769 PolarHBondContact O-N 3.3Å; N767-P785 WeakPolarHBondContact O-CG 3.34Å; N767-F788 HydrophobicContact CB-CD1 3.73Å; N767-F788 HydrophobicContact CB-CD2 3.84Å; N767-F788 HydrophobicContact CB-CE1 3.79Å; N767-F788 HydrophobicContact CB-CE2 3.9Å; N767-F788 HydrophobicContact CB-CG 3.75Å; N767-F788 HydrophobicContact CB-CZ 3.87Å; N767-F788 VanDerWaalsContact CG-CE1 3.46Å; N767-F788 WeakPolarHBondContact ND2-CD1 3.47Å; N767-F788 VanDerWaalsContact ND2-CE1 3.33Å; N767-F788 WeakPolarHBondContact ND2-CE1 3.25Å; N767-C793 PolarHBondContact ND2-O 2.04Å
768G80.1Confident76.4Confident78 Ų7880.2 Ų80.280%0.80446%0.456SS*.THydrogen-bonded Turntrans72.717.4178.700000114.5K766K766-G768 VanDerWaalsContact C-N 3.27Å; K766-G768 PolarHBondContact O-N 3.26Å; K766-G768 VanDerWaalsContact O-N 3.11Å
769A83.9Confident76.9Confident10 Ų1079.7 Ų79.78%0.08345%0.453CS..PPolyproline II helixtrans-65.5139.6176.700000112.7C765 K766 N767 C782 Q783 C793C765-A769 HydrophobicContact CB-CB 4.11Å; K766-A769 VanDerWaalsContact O-CB 3.26Å; K766-A769 WeakPolarHBondContact O-CB 3.32Å; K766-A769 PolarHBondContact O-N 3.38Å; N767-A769 VanDerWaalsContact C-N 3.28Å; N767-A769 PolarHBondContact O-N 3.3Å; A769-C782 HydrophobicContact CB-CB 4.26Å; A769-Q783 WeakPolarHBondContact CA-O 3.14Å; A769-Q783 WeakPolarHBondContact CB-O 3.46Å; A769-C793 HydrophobicContact CB-CB 3.54Å; A769-C793 WeakPolarHBondContact CB-SG 3.45Å
770N86.6Confident77.5Confident101 Ų10180.6 Ų80.654%0.5445%0.454SS..EExtended strand (participates in β ladder)trans-85121.3-179-169.730.7000109.9Q783N770-Q783 HydrophobicContact CB-CB 4.27Å; N770-Q783 PolarHBondContact N-O 2.93Å; N770-Q783 WeakPolarHBondContact O-CB 3.04Å; N770-Q783 PolarHBondContact O-N 3.4Å
771C86.9Confident77.7Confident16 Ų1683.7 Ų83.711%0.10847%0.468CS..EExtended strand (participates in β ladder)trans-81.5132.3178.61790000110.8C760 H763C760-C771 WeakPolarHBondContact CA-SG 3.35Å; C760-C771 HydrophobicContact CB-CB 3.67Å; C760-C771 WeakPolarHBondContact CB-SG 3.2Å; C760-C771 WeakPolarHBondContact SG-CB 3.46Å; C760-C771 PolarHBondContact SG-O 3.08Å; C760-C771 CovalentContact SG-SG 2.04Å; C760-C771 PolarHBondContact SG-SG 3.04Å; H763-C771 HydrophobicContact CB-CB 4.25Å; H763-C771 WeakPolarHBondContact CD2-CB 3.31Å
772T84.4Confident78.3Confident44 Ų4478.7 Ų78.727%0.2744%0.438SS..EExtended strand (participates in β ladder)trans-128.5149.7173.459.90000110.9G774 Y780 I781 Q783T772-G774 PolarHBondContact O-N 3.32Å; T772-Y780 CarbonylContact O-C 3.28Å; T772-Y780 VanDerWaalsContact O-CA 3.28Å; T772-Y780 WeakPolarHBondContact O-CA 3.1Å; T772-I781 PolarHBondContact N-O 3.3Å; T772-I781 PolarHBondContact O-N 3.29Å; T772-I781 PolarHBondContact OG1-O 2.91Å; T772-Q783 HydrophobicContact CG2-CG 4.22Å
773A76.3Confident78.9Confident74 Ų7476.2 Ų76.261%0.61242%0.421SS*.EExtended strand (participates in β ladder)trans-6213517800000111.4P759P759-A773 HydrophobicContact CG-CB 4.42Å
774G72.5Confident79Confident15 Ų1575.1 Ų75.116%0.15542%0.421CS..  trans-76.8176.9177.600000113T772 K776 D779T772-G774 PolarHBondContact O-N 3.32Å; G774-K776 PolarHBondContact O-N 3.34Å; G774-D779 PolarHBondContact N-O 2.73Å
775K71.2Confident78.5Confident213 Ų21370.9 Ų70.993%0.92641%0.407SS*.SBendtrans-66.1-19.3-179.2-77.7-174.8177.5-179.70114
776K57.2Low77.8Confident154 Ų15476.4 Ų76.467%0.6744%0.44SS*.SBendtrans-109.1143.1178.3-68.6-176179.2-178.30110.2G774 G778 D779G774-K776 PolarHBondContact O-N 3.34Å; K776-G778 PolarHBondContact O-N 2.03Å; K776-D779 HydrophobicContact CB-CB 4.19Å; K776-D779 VanDerWaalsContact O-CB 3.3Å; K776-D779 WeakPolarHBondContact O-CB 3.31Å; K776-D779 PolarHBondContact O-N 3.06Å
777P56.4Low77Confident94 Ų9470.5 Ų70.561%0.6142%0.415SS*.THydrogen-bonded Turntrans-54.4127.5173.7-21.931.9000110.9P747 F748P747-P777 HydrophobicContact CG-CB 4.16Å; F748-P777 HydrophobicContact CE2-CB 4.49Å; F748-P777 HydrophobicContact CZ-CB 4.03Å; F748-P777 HydrophobicContact CZ-CG 4.45Å
778G64.3Low76.9Confident42 Ų4268.6 Ų68.643%0.43340%0.403SS..THydrogen-bonded Turntrans86.8-5.4-177.200000116K776K776-G778 PolarHBondContact O-N 2.03Å
779D74.4Confident76.8Confident77 Ų7768.1 Ų68.141%0.41239%0.385SS..  trans-89.1154.5174.2-165.520.7000111.1P759 G774 K776P759-D779 VanDerWaalsContact CG-O 3.26Å; P759-D779 WeakPolarHBondContact CG-O 3.4Å; G774-D779 PolarHBondContact N-O 2.73Å; K776-D779 HydrophobicContact CB-CB 4.19Å; K776-D779 VanDerWaalsContact O-CB 3.3Å; K776-D779 WeakPolarHBondContact O-CB 3.31Å; K776-D779 PolarHBondContact O-N 3.06Å
780Y81.3Confident76.5Confident44 Ų4469 Ų6917%0.17340%0.395CS..EExtended strand (participates in β ladder)trans-142.5152.8175.566.2-86.9000113P759 H763 K764 T772 W792P759-Y780 HydrophobicContact CB-CD1 4.08Å; P759-Y780 WeakPolarHBondContact O-CD1 3.38Å; H763-Y780 HydrophobicContact CB-CD2 3.92Å; H763-Y780 HydrophobicContact CB-CE2 3.6Å; K764-Y780 WeakPolarHBondContact CB-OH 3.31Å; K764-Y780 PolarHBondContact N-OH 2.99Å; T772-Y780 CarbonylContact O-C 3.28Å; T772-Y780 VanDerWaalsContact O-CA 3.28Å; T772-Y780 WeakPolarHBondContact O-CA 3.1Å; Y780-W792 HydrophobicContact CE2-CE3 4.13Å; Y780-W792 AromaticContact CE2-CZ3 3.61Å; Y780-W792 HydrophobicContact CE2-CZ3 3.61Å; Y780-W792 AromaticContact CZ-CZ3 3.58Å; Y780-W792 WeakPolarHBondContact OH-CZ3 3.24Å
781I83.1Confident76.4Confident90 Ų9071.4 Ų71.446%0.46240%0.401SS..EExtended strand (participates in β ladder)trans-120.5129.3-179.2-60.5171000108.3T772T772-I781 PolarHBondContact N-O 3.3Å; T772-I781 PolarHBondContact O-N 3.29Å; T772-I781 PolarHBondContact OG1-O 2.91Å
782C87Confident76.4Confident13 Ų1374 Ų749%0.08841%0.408CS..EExtended strand (participates in β ladder)trans-87113.6172.3-55.20000109.7C765 A769 C784 C793C765-C782 WeakPolarHBondContact CA-SG 3.01Å; C765-C782 HydrophobicContact CB-CB 3.74Å; C765-C782 WeakPolarHBondContact CB-SG 3.41Å; C765-C782 VanDerWaalsContact SG-CA 3.54Å; C765-C782 WeakPolarHBondContact SG-CB 3.44Å; C765-C782 CovalentContact SG-SG 2.02Å; C765-C782 PolarHBondContact SG-SG 2.8Å; A769-C782 HydrophobicContact CB-CB 4.26Å; C782-C784 PolarHBondContact O-N 3.16Å; C782-C793 WeakPolarHBondContact CB-SG 3.06Å
783Q87.6Confident76.4Confident105 Ų10571.9 Ų71.949%0.49140%0.395SS..EExtended strand (participates in β ladder)trans-79.7103170.3-67.6-179.6-23.300109.2A769 N770 T772A769-Q783 WeakPolarHBondContact CA-O 3.14Å; A769-Q783 WeakPolarHBondContact CB-O 3.46Å; N770-Q783 HydrophobicContact CB-CB 4.27Å; N770-Q783 PolarHBondContact N-O 2.93Å; N770-Q783 WeakPolarHBondContact O-CB 3.04Å; N770-Q783 PolarHBondContact O-N 3.4Å; T772-Q783 HydrophobicContact CG2-CG 4.22Å
784C82.5Confident76.9Confident46 Ų4672.6 Ų72.631%0.31139%0.389SS..  trans-72.2137.8-175.8-50.90000112C782 F788 C793C782-C784 PolarHBondContact O-N 3.16Å; C784-F788 HydrophobicContact CB-CB 4.31Å; C784-F788 WeakPolarHBondContact CB-O 3.39Å; C784-C793 WeakPolarHBondContact CA-SG 3.43Å; C784-C793 HydrophobicContact CB-CB 3.65Å; C784-C793 WeakPolarHBondContact CB-SG 3.31Å; C784-C793 PolarHBondContact N-SG 2.75Å; C784-C793 VanDerWaalsContact N-SG 3.39Å; C784-C793 WeakPolarHBondContact SG-CA 3.42Å; C784-C793 WeakPolarHBondContact SG-CB 3.37Å; C784-C793 CovalentContact SG-SG 2.03Å; C784-C793 PolarHBondContact SG-SG 3.26Å
785P77.9Confident77Confident49 Ų4975.3 Ų75.332%0.31840%0.402SS..  trans-63.7162.2171.64.81.3000111.4N767 A787 F788N767-P785 WeakPolarHBondContact O-CG 3.34Å; P785-A787 PolarHBondContact O-N 3.23Å; P785-F788 HydrophobicContact CG-CD2 4.01Å; P785-F788 PolarHBondContact O-N 2.8Å
786V73.6Confident76.8Confident132 Ų13270.8 Ų70.880%0.839%0.385SS*.THydrogen-bonded Turntrans-66.477.8179.7-166.50000110.4
787A67.2Low76.9Confident3 Ų366.6 Ų66.63%0.02537%0.369CS..THydrogen-bonded Turntrans161.4-3.1173.800000111.1P785 E796 I797 P817P785-A787 PolarHBondContact O-N 3.23Å; A787-E796 CarbonylContact O-C 3.52Å; A787-E796 WeakPolarHBondContact O-CA 3.46Å; A787-I797 PolarHBondContact O-N 3.07Å; A787-P817 HydrophobicContact CB-CB 3.45Å; A787-P817 VanDerWaalsContact CB-CB 3.45Å
788F80Confident76.9Confident40 Ų4065.7 Ų65.718%0.17536%0.361CS..EExtended strand (participates in β ladder)trans-129.2148.9-179.2-59.6-84.6000111.7N767 C784 P785 C793 V795 E796 I797N767-F788 HydrophobicContact CB-CD1 3.73Å; N767-F788 HydrophobicContact CB-CD2 3.84Å; N767-F788 HydrophobicContact CB-CE1 3.79Å; N767-F788 HydrophobicContact CB-CE2 3.9Å; N767-F788 HydrophobicContact CB-CG 3.75Å; N767-F788 HydrophobicContact CB-CZ 3.87Å; N767-F788 VanDerWaalsContact CG-CE1 3.46Å; N767-F788 WeakPolarHBondContact ND2-CD1 3.47Å; N767-F788 VanDerWaalsContact ND2-CE1 3.33Å; N767-F788 WeakPolarHBondContact ND2-CE1 3.25Å; C784-F788 HydrophobicContact CB-CB 4.31Å; C784-F788 WeakPolarHBondContact CB-O 3.39Å; P785-F788 HydrophobicContact CG-CD2 4.01Å; P785-F788 PolarHBondContact O-N 2.8Å; F788-C793 HydrophobicContact CB-CB 4.28Å; F788-V795 CarbonylContact C-O 3.52Å; F788-V795 WeakPolarHBondContact CA-O 3.45Å; F788-E796 HydrophobicContact CD1-CB 4.43Å; F788-E796 HydrophobicContact CD1-CG 4.38Å; F788-E796 HydrophobicContact CE1-CB 4.42Å; F788-E796 HydrophobicContact CE1-CG 4.09Å; F788-I797 WeakPolarHBondContact O-CD1 3.38Å
789T79.7Confident76.5Confident68 Ų6865.9 Ų65.942%0.41735%0.352SS..EExtended strand (participates in β ladder)trans-141.9-174.2178-168.90000108.9C793 D794 V795 I797T789-C793 CarbonylContact O-C 3.51Å; T789-C793 VanDerWaalsContact O-C 3.3Å; T789-C793 WeakPolarHBondContact O-CA 3.43Å; T789-D794 PolarHBondContact O-N 3.1Å; T789-V795 HydrophobicContact CG2-CB 3.68Å; T789-V795 HydrophobicContact CG2-CG1 3.67Å; T789-V795 PolarHBondContact N-O 3.08Å; T789-V795 WeakPolarHBondContact O-CB 3.29Å; T789-V795 PolarHBondContact O-N 3.06Å; T789-I797 HydrophobicContact CG2-CG1 3.76Å
790G77.3Confident76Confident30 Ų3064.4 Ų64.431%0.30935%0.348SS..SBendtrans89.8158.4-170.900000112.1W792 C793G790-W792 PolarHBondContact O-N 3.31Å; G790-W792 VanDerWaalsContact O-N 3.14Å; G790-C793 PolarHBondContact O-N 3.16Å
791K83.1Confident74.9Confident150 Ų15070.1 Ų70.165%0.65238%0.379SS*.THydrogen-bonded Turntrans-57.2-31.9-175.2-177.8177177.81790112.5
792W87.9Confident73.7Confident70 Ų7069.3 Ų69.327%0.26539%0.393SS..THydrogen-bonded Turntrans-110.311.6-179-43.4112.5000112K764 K766 Y780 G790 D794K764-W792 HydrophobicContact CB-CD2 3.95Å; K764-W792 HydrophobicContact CB-CE3 3.62Å; K764-W792 HydrophobicContact CB-CH2 4.49Å; K764-W792 HydrophobicContact CB-CZ3 3.94Å; K764-W792 HydrophobicContact CD-CH2 4.45Å; K764-W792 HydrophobicContact CD-CZ2 4.43Å; K766-W792 WeakPolarHBondContact CB-O 3.24Å; K766-W792 PolarHBondContact N-O 3.47Å; Y780-W792 HydrophobicContact CE2-CE3 4.13Å; Y780-W792 AromaticContact CE2-CZ3 3.61Å; Y780-W792 HydrophobicContact CE2-CZ3 3.61Å; Y780-W792 AromaticContact CZ-CZ3 3.58Å; Y780-W792 WeakPolarHBondContact OH-CZ3 3.24Å; G790-W792 PolarHBondContact O-N 3.31Å; G790-W792 VanDerWaalsContact O-N 3.14Å; W792-D794 HydrophobicContact CB-CB 4.45Å; W792-D794 PolarHBondContact O-N 3.39Å
793C84.6Confident72.5Confident0 Ų072.6 Ų72.60%041%0.407CS..SBendtrans58.534.5-173.5-50.10000113.5N767 A769 C782 C784 F788 T789 G790N767-C793 PolarHBondContact ND2-O 2.04Å; A769-C793 HydrophobicContact CB-CB 3.54Å; A769-C793 WeakPolarHBondContact CB-SG 3.45Å; C782-C793 WeakPolarHBondContact CB-SG 3.06Å; C784-C793 WeakPolarHBondContact CA-SG 3.43Å; C784-C793 HydrophobicContact CB-CB 3.65Å; C784-C793 WeakPolarHBondContact CB-SG 3.31Å; C784-C793 PolarHBondContact N-SG 2.75Å; C784-C793 VanDerWaalsContact N-SG 3.39Å; C784-C793 WeakPolarHBondContact SG-CA 3.42Å; C784-C793 WeakPolarHBondContact SG-CB 3.37Å; C784-C793 CovalentContact SG-SG 2.03Å; C784-C793 PolarHBondContact SG-SG 3.26Å; F788-C793 HydrophobicContact CB-CB 4.28Å; T789-C793 CarbonylContact O-C 3.51Å; T789-C793 VanDerWaalsContact O-C 3.3Å; T789-C793 WeakPolarHBondContact O-CA 3.43Å; G790-C793 PolarHBondContact O-N 3.16Å
794D85.2Confident71.6Confident89 Ų8974 Ų7448%0.47641%0.414SS..  trans-94.6-5.9-175.652.3-27.9000113.8K766 T789 W792K766-D794 HydrophobicContact CG-CB 4.44Å; T789-D794 PolarHBondContact O-N 3.1Å; W792-D794 HydrophobicContact CB-CB 4.45Å; W792-D794 PolarHBondContact O-N 3.39Å
795V75.6Confident71.5Confident72 Ų7273 Ų7344%0.43641%0.407SS..EExtended strand (participates in β ladder)trans-107.4131.1178.9-176.70000109.3F788 T789F788-V795 CarbonylContact C-O 3.52Å; F788-V795 WeakPolarHBondContact CA-O 3.45Å; T789-V795 HydrophobicContact CG2-CB 3.68Å; T789-V795 HydrophobicContact CG2-CG1 3.67Å; T789-V795 PolarHBondContact N-O 3.08Å; T789-V795 WeakPolarHBondContact O-CB 3.29Å; T789-V795 PolarHBondContact O-N 3.06Å
796E66.1Low71.8Confident119 Ų11973.5 Ų73.556%0.55641%0.407SS*.EExtended strand (participates in β ladder)trans-80.8126.2176.9-156170.7-164.300110.5A787 F788 V798A787-E796 CarbonylContact O-C 3.52Å; A787-E796 WeakPolarHBondContact O-CA 3.46Å; F788-E796 HydrophobicContact CD1-CB 4.43Å; F788-E796 HydrophobicContact CD1-CG 4.38Å; F788-E796 HydrophobicContact CE1-CB 4.42Å; F788-E796 HydrophobicContact CE1-CG 4.09Å; E796-V798 PolarHBondContact O-N 3.17Å
797I59.9Low72.2Confident66 Ų6671 Ų7134%0.33839%0.389SS..  trans-73.4106.7173.2-62.3172.9000108A787 F788 T789 L799A787-I797 PolarHBondContact O-N 3.07Å; F788-I797 WeakPolarHBondContact O-CD1 3.38Å; T789-I797 HydrophobicContact CG2-CG1 3.76Å; I797-L799 HydrophobicContact CG2-CD1 4.4Å; I797-L799 HydrophobicContact CG2-CG 4.12Å; I797-L799 PolarHBondContact O-N 3.22Å
798V57Low72.8Confident74 Ų7474.1 Ų74.145%0.44842%0.421SS..  trans-75.6108.2159.7-174.40000107.7E796 C800 A813E796-V798 PolarHBondContact O-N 3.17Å; V798-C800 PolarHBondContact O-N 3.5Å; V798-A813 HydrophobicContact CG1-CB 4Å; V798-A813 HydrophobicContact CG2-CB 4.15Å
799L55.1Low72.9Confident47 Ų4772.9 Ų72.925%0.24642%0.419CS..  trans-73.670.3-177.6-104.8134.7000111.9I797 G818 Y820I797-L799 HydrophobicContact CG2-CD1 4.4Å; I797-L799 HydrophobicContact CG2-CG 4.12Å; I797-L799 PolarHBondContact O-N 3.22Å; L799-G818 WeakPolarHBondContact CD1-O 3.32Å; L799-Y820 WeakPolarHBondContact O-CB 3.27Å
800C64.7Low73.1Confident46 Ų4675.1 Ų75.131%0.31143%0.429SS..  trans-104.26.1173.9-68.70000114.4V798 C811V798-C800 PolarHBondContact O-N 3.5Å; C800-C811 WeakPolarHBondContact CA-SG 3.37Å; C800-C811 HydrophobicContact CB-CB 3.67Å; C800-C811 WeakPolarHBondContact CB-SG 3.22Å; C800-C811 WeakPolarHBondContact SG-CB 3.33Å; C800-C811 PolarHBondContact SG-O 2.03Å; C800-C811 VanDerWaalsContact SG-O 3.37Å; C800-C811 CovalentContact SG-SG 2.04Å; C800-C811 PolarHBondContact SG-SG 3.19Å
801I57.1Low73.3Confident163 Ų16375 Ų7584%0.83642%0.423SS*.SBendtrans-97.7110.8178.6-54174.7000108.1
802G59.4Low73Confident74 Ų7470.3 Ų70.376%0.76341%0.407SS*.SBendtrans101.8-17.9176.800000115.4
803H60.8Low72.1Confident81 Ų8169.5 Ų69.538%0.37542%0.415SS..  trans-93.9115.9176.4-69.3-66.1000111.2Y820H803-Y820 HydrophobicContact CB-CD1 3.77Å; H803-Y820 HydrophobicContact CB-CD2 3.79Å; H803-Y820 HydrophobicContact CB-CE1 3.6Å; H803-Y820 HydrophobicContact CB-CE2 3.6Å; H803-Y820 HydrophobicContact CB-CG 3.88Å; H803-Y820 AromaticContact CD2-CD1 3.5Å; H803-Y820 AromaticContact CD2-CE1 3.7Å; H803-Y820 AromaticContact CE1-CE1 3.65Å; H803-Y820 AromaticContact CG-CD1 3.42Å; H803-Y820 VanDerWaalsContact CG-CD1 3.42Å; H803-Y820 AromaticContact CG-CE1 3.2Å; H803-Y820 AromaticContact CG-CZ 3.62Å; H803-Y820 AromaticContact ND1-CD1 3.84Å; H803-Y820 AromaticContact ND1-CE1 3.18Å; H803-Y820 WeakPolarHBondContact ND1-CE1 3.18Å; H803-Y820 AromaticContact ND1-CZ 3.62Å; H803-Y820 AromaticContact NE2-CD1 3.97Å; H803-Y820 AromaticContact NE2-CE1 3.97Å
804Q69.8Low71.3Confident135 Ų13570.4 Ų70.463%0.63143%0.425SS*.  trans-90.6105.4-177.6-69.9-179.77.500111.6R832Q804-R832 PolarHBondContact O-NE 3.42Å; Q804-R832 PolarHBondContact O-NH2 3.32Å
805C80.1Confident70.6Confident24 Ų2475.7 Ų75.716%0.16245%0.446CS..  trans-69.6123.6156.2-57.40000108.9G809 C822C805-G809 WeakPolarHBondContact CB-O 3.15Å; C805-C822 WeakPolarHBondContact CA-SG 3.3Å; C805-C822 HydrophobicContact CB-CB 3.77Å; C805-C822 WeakPolarHBondContact CB-SG 3.42Å; C805-C822 WeakPolarHBondContact SG-CA 3.03Å; C805-C822 WeakPolarHBondContact SG-CB 3.2Å; C805-C822 CovalentContact SG-SG 2.03Å; C805-C822 PolarHBondContact SG-SG 2.02Å
806L83.2Confident69.6Low60 Ų6079.1 Ų79.131%0.31446%0.456SS..SBendtrans-83.1172179.2-59.5168000110.4G808 G809 R832 C833 E834L806-G808 PolarHBondContact O-N 3.16Å; L806-G809 PolarHBondContact O-N 2.92Å; L806-R832 WeakPolarHBondContact CA-O 3.39Å; L806-R832 VanDerWaalsContact CB-O 3.22Å; L806-R832 WeakPolarHBondContact CB-O 3.01Å; L806-R832 HydrophobicContact CD1-CB 4.48Å; L806-R832 PolarHBondContact N-O 3.36Å; L806-C833 VanDerWaalsContact O-CB 3.26Å; L806-C833 WeakPolarHBondContact O-CB 3.04Å; L806-E834 HydrophobicContact CD1-CB 3.9Å
807N82.6Confident69Low81 Ų8177.7 Ų77.743%0.43346%0.457SS..THydrogen-bonded Turntrans50.830.5171.8-61.4-38.6000115.6P825 F828 C833N807-P825 WeakPolarHBondContact O-CG 3.45Å; N807-F828 HydrophobicContact CB-CB 4.23Å; N807-F828 HydrophobicContact CB-CD1 3.59Å; N807-F828 HydrophobicContact CB-CD2 3.63Å; N807-F828 HydrophobicContact CB-CE1 3.74Å; N807-F828 HydrophobicContact CB-CE2 3.79Å; N807-F828 HydrophobicContact CB-CG 3.53Å; N807-F828 HydrophobicContact CB-CZ 3.83Å; N807-F828 VanDerWaalsContact CG-CE1 3.46Å; N807-F828 VanDerWaalsContact ND2-CD1 3.29Å; N807-F828 WeakPolarHBondContact ND2-CD1 3.04Å; N807-F828 WeakPolarHBondContact ND2-CE1 3.03Å; N807-C833 PolarHBondContact ND2-O 3.2Å
808G79.9Confident68.9Low67 Ų6776.1 Ų76.169%0.69146%0.457SS*.THydrogen-bonded Turntrans80.914.5179.900000115.1L806L806-G808 PolarHBondContact O-N 3.16Å
809G82.8Confident69.4Low14 Ų1477.4 Ų77.414%0.14446%0.458CS..PPolyproline II helixtrans-58134.2174.800000112.8C805 L806 V823C805-G809 WeakPolarHBondContact CB-O 3.15Å; L806-G809 PolarHBondContact O-N 2.92Å; G809-V823 CarbonylContact C-O 3.44Å; G809-V823 VanDerWaalsContact CA-O 3.28Å; G809-V823 WeakPolarHBondContact CA-O 3.33Å
810N82.6Confident70.2Confident115 Ų11577.9 Ų77.962%0.61546%0.457SS*.EExtended strand (participates in β ladder)trans-91.9127.4177.1-158.522.1000109.6V823N810-V823 HydrophobicContact CB-CB 4.43Å; N810-V823 PolarHBondContact N-O 3.09Å; N810-V823 PolarHBondContact O-N 3.27Å
811C81Confident70.8Confident27 Ų2777.6 Ų77.618%0.18246%0.457CS..EExtended strand (participates in β ladder)trans-80132.9-179.1176.30000110.9C800C800-C811 WeakPolarHBondContact CA-SG 3.37Å; C800-C811 HydrophobicContact CB-CB 3.67Å; C800-C811 WeakPolarHBondContact CB-SG 3.22Å; C800-C811 WeakPolarHBondContact SG-CB 3.33Å; C800-C811 PolarHBondContact SG-O 2.03Å; C800-C811 VanDerWaalsContact SG-O 3.37Å; C800-C811 CovalentContact SG-SG 2.04Å; C800-C811 PolarHBondContact SG-SG 3.19Å
812T78.1Confident71.9Confident53 Ų5370.7 Ų70.733%0.32542%0.424SS..EExtended strand (participates in β ladder)trans-131.1166.8175.561.70000110.4Y820 A821 V823T812-Y820 CarbonylContact O-C 3.44Å; T812-Y820 WeakPolarHBondContact O-CA 3.44Å; T812-A821 PolarHBondContact N-O 3.15Å; T812-A821 PolarHBondContact O-N 2.88Å; T812-A821 PolarHBondContact OG1-O 3.15Å; T812-V823 HydrophobicContact CG2-CG2 3.63Å
813A68.9Low73.1Confident52 Ų5271.1 Ų71.143%0.4341%0.411SS..EExtended strand (participates in β ladder)trans-61.4137.6171.300000110.1V798V798-A813 HydrophobicContact CG1-CB 4Å; V798-A813 HydrophobicContact CG2-CB 4.15Å
814G68.5Low74.1Confident20 Ų2068.9 Ų68.921%0.20640%0.404CS..  trans-79.6174170.600000112.1K816 E819G814-K816 PolarHBondContact O-N 3.12Å; G814-E819 PolarHBondContact N-O 3.48Å
815E68.8Low74.7Confident199 Ų19964.9 Ų64.993%0.9339%0.39SS*.SBendtrans-65-21.1-176.5-69.6-175.6164.500113.8
816K55.9Low74.4Confident145 Ų14570.4 Ų70.463%0.6341%0.411SS*.SBendtrans-109.1143.6176.8-66.8-179.9-177.2175.60111.1G814 G818 E819G814-K816 PolarHBondContact O-N 3.12Å; K816-G818 PolarHBondContact O-N 2.89Å; K816-E819 HydrophobicContact CB-CB 4.39Å; K816-E819 WeakPolarHBondContact O-CB 3.41Å; K816-E819 PolarHBondContact O-N 2.78Å
817P53.4Low74.2Confident89 Ų8969.7 Ų69.758%0.57841%0.411SS*.THydrogen-bonded Turntrans-53125.9171-20.129.8000109.8A787A787-P817 HydrophobicContact CB-CB 3.45Å; A787-P817 VanDerWaalsContact CB-CB 3.45Å
818G57.6Low74.2Confident33 Ų3368.8 Ų68.834%0.3440%0.403SS..THydrogen-bonded Turntrans93.3-2.5-177.600000115.8L799 K816L799-G818 WeakPolarHBondContact CD1-O 3.32Å; K816-G818 PolarHBondContact O-N 2.89Å
819E66.8Low74.3Confident100 Ų10068.6 Ų68.647%0.46739%0.388SS..  trans-100.3153.8178.3-136.7174.2-166.700111.1G814 K816G814-E819 PolarHBondContact N-O 3.48Å; K816-E819 HydrophobicContact CB-CB 4.39Å; K816-E819 WeakPolarHBondContact O-CB 3.41Å; K816-E819 PolarHBondContact O-N 2.78Å
820Y72.2Confident74Confident58 Ų5868.9 Ų68.923%0.22739%0.391CS..EExtended strand (participates in β ladder)trans-120.1148171.877.3-79.1000109.7L799 H803 T812L799-Y820 WeakPolarHBondContact O-CB 3.27Å; H803-Y820 HydrophobicContact CB-CD1 3.77Å; H803-Y820 HydrophobicContact CB-CD2 3.79Å; H803-Y820 HydrophobicContact CB-CE1 3.6Å; H803-Y820 HydrophobicContact CB-CE2 3.6Å; H803-Y820 HydrophobicContact CB-CG 3.88Å; H803-Y820 AromaticContact CD2-CD1 3.5Å; H803-Y820 AromaticContact CD2-CE1 3.7Å; H803-Y820 AromaticContact CE1-CE1 3.65Å; H803-Y820 AromaticContact CG-CD1 3.42Å; H803-Y820 VanDerWaalsContact CG-CD1 3.42Å; H803-Y820 AromaticContact CG-CE1 3.2Å; H803-Y820 AromaticContact CG-CZ 3.62Å; H803-Y820 AromaticContact ND1-CD1 3.84Å; H803-Y820 AromaticContact ND1-CE1 3.18Å; H803-Y820 WeakPolarHBondContact ND1-CE1 3.18Å; H803-Y820 AromaticContact ND1-CZ 3.62Å; H803-Y820 AromaticContact NE2-CD1 3.97Å; H803-Y820 AromaticContact NE2-CE1 3.97Å; T812-Y820 CarbonylContact O-C 3.44Å; T812-Y820 WeakPolarHBondContact O-CA 3.44Å
821A76.8Confident73.9Confident39 Ų3972.3 Ų72.332%0.32240%0.401SS..EExtended strand (participates in β ladder)trans-121.3139.317300000109.1T812T812-A821 PolarHBondContact N-O 3.15Å; T812-A821 PolarHBondContact O-N 2.88Å; T812-A821 PolarHBondContact OG1-O 3.15Å
822C81.9Confident74.1Confident19 Ų1975.7 Ų75.713%0.12841%0.409CS..EExtended strand (participates in β ladder)trans-95.4117.2172.1-67.60000109.6C805 C824 K831 C833C805-C822 WeakPolarHBondContact CA-SG 3.3Å; C805-C822 HydrophobicContact CB-CB 3.77Å; C805-C822 WeakPolarHBondContact CB-SG 3.42Å; C805-C822 WeakPolarHBondContact SG-CA 3.03Å; C805-C822 WeakPolarHBondContact SG-CB 3.2Å; C805-C822 CovalentContact SG-SG 2.03Å; C805-C822 PolarHBondContact SG-SG 2.02Å; C822-C824 PolarHBondContact O-N 2.77Å; C822-K831 WeakPolarHBondContact CB-O 3.13Å; C822-C833 VanDerWaalsContact CB-SG 3.59Å
823V83.8Confident74.4Confident83 Ų8373.1 Ų73.150%0.50339%0.394SS..EExtended strand (participates in β ladder)trans-80.2103.9168.6-178.70000107.6G809 N810 T812G809-V823 CarbonylContact C-O 3.44Å; G809-V823 VanDerWaalsContact CA-O 3.28Å; G809-V823 WeakPolarHBondContact CA-O 3.33Å; N810-V823 HydrophobicContact CB-CB 4.43Å; N810-V823 PolarHBondContact N-O 3.09Å; N810-V823 PolarHBondContact O-N 3.27Å; T812-V823 HydrophobicContact CG2-CG2 3.63Å
824C82.5Confident75.2Confident34 Ų3475.1 Ų75.123%0.2339%0.394CS..PPolyproline II helixtrans-82.1126.9-174.1-56.50000112.2C822 F828 G830 C833C822-C824 PolarHBondContact O-N 2.77Å; C824-F828 HydrophobicContact CB-CB 4.34Å; C824-F828 WeakPolarHBondContact CB-O 3.43Å; C824-G830 PolarHBondContact SG-O 3.01Å; C824-C833 WeakPolarHBondContact CA-SG 3.39Å; C824-C833 HydrophobicContact CB-CB 3.67Å; C824-C833 WeakPolarHBondContact CB-SG 3.28Å; C824-C833 WeakPolarHBondContact SG-CA 3.27Å; C824-C833 WeakPolarHBondContact SG-CB 3.35Å; C824-C833 CovalentContact SG-SG 2.04Å; C824-C833 PolarHBondContact SG-SG 3.37Å
825P81.8Confident75.7Confident50 Ų5078.4 Ų78.433%0.32541%0.406SS..PPolyproline II helixtrans-64.9139.9169.527-33.4000109.1N807 F828N807-P825 WeakPolarHBondContact O-CG 3.45Å; P825-F828 HydrophobicContact CG-CD2 4.27Å; P825-F828 WeakPolarHBondContact O-CA 3.24Å; P825-F828 WeakPolarHBondContact O-CB 3.34Å; P825-F828 WeakPolarHBondContact O-CD2 3.45Å; P825-F828 PolarHBondContact O-N 2.82Å
826F74.3Confident76Confident140 Ų14072.1 Ų72.161%0.61439%0.388SS*.THydrogen-bonded Turntrans-59.1135171.2-175.5-84.7000109.9F839F826-F839 HydrophobicContact CD1-CZ 4.32Å; F826-F839 HydrophobicContact CE1-CD2 4.3Å; F826-F839 AromaticContact CE1-CE1 3.8Å; F826-F839 HydrophobicContact CE1-CE1 3.8Å; F826-F839 AromaticContact CE1-CE2 3.31Å; F826-F839 HydrophobicContact CE1-CE2 3.31Å; F826-F839 AromaticContact CE1-CZ 3.04Å; F826-F839 HydrophobicContact CE1-CZ 3.04Å; F826-F839 HydrophobicContact CE2-CE1 4.27Å; F826-F839 HydrophobicContact CE2-CZ 4.29Å; F826-F839 AromaticContact CZ-CD1 3.9Å; F826-F839 HydrophobicContact CZ-CD1 3.9Å; F826-F839 AromaticContact CZ-CD2 3.91Å; F826-F839 HydrophobicContact CZ-CD2 3.91Å; F826-F839 AromaticContact CZ-CE1 3.31Å; F826-F839 HydrophobicContact CZ-CE1 3.31Å; F826-F839 AromaticContact CZ-CE2 3.32Å; F826-F839 HydrophobicContact CZ-CE2 3.32Å; F826-F839 HydrophobicContact CZ-CG 4.2Å; F826-F839 AromaticContact CZ-CZ 3.02Å; F826-F839 HydrophobicContact CZ-CZ 3.02Å
827P78.2Confident76.2Confident46 Ų4668 Ų6830%0.29938%0.377SS..THydrogen-bonded Turncis-99.236.110.739.9-35.5000113.9A836 C837P827-A836 CarbonylContact O-C 3.49Å; P827-A836 WeakPolarHBondContact O-CA 3.28Å; P827-C837 WeakPolarHBondContact O-CB 3.1Å; P827-C837 PolarHBondContact O-N 3.05Å
828F83.1Confident76.3Confident62 Ų6273.4 Ų73.427%0.27239%0.391SS..EExtended strand (participates in β ladder)trans-100.6145.4-177.9-55.9-78.2000112.8N807 C824 P825 C833 I835 A836N807-F828 HydrophobicContact CB-CB 4.23Å; N807-F828 HydrophobicContact CB-CD1 3.59Å; N807-F828 HydrophobicContact CB-CD2 3.63Å; N807-F828 HydrophobicContact CB-CE1 3.74Å; N807-F828 HydrophobicContact CB-CE2 3.79Å; N807-F828 HydrophobicContact CB-CG 3.53Å; N807-F828 HydrophobicContact CB-CZ 3.83Å; N807-F828 VanDerWaalsContact CG-CE1 3.46Å; N807-F828 VanDerWaalsContact ND2-CD1 3.29Å; N807-F828 WeakPolarHBondContact ND2-CD1 3.04Å; N807-F828 WeakPolarHBondContact ND2-CE1 3.03Å; C824-F828 HydrophobicContact CB-CB 4.34Å; C824-F828 WeakPolarHBondContact CB-O 3.43Å; P825-F828 HydrophobicContact CG-CD2 4.27Å; P825-F828 WeakPolarHBondContact O-CA 3.24Å; P825-F828 WeakPolarHBondContact O-CB 3.34Å; P825-F828 WeakPolarHBondContact O-CD2 3.45Å; P825-F828 PolarHBondContact O-N 2.82Å; F828-C833 HydrophobicContact CB-CB 4.22Å; F828-I835 CarbonylContact C-O 3.18Å; F828-I835 VanDerWaalsContact CA-O 3.23Å; F828-I835 WeakPolarHBondContact CA-O 3.33Å; F828-A836 HydrophobicContact CD1-CB 4.23Å; F828-A836 HydrophobicContact CE1-CB 4.22Å
829T81Confident75.8Confident63 Ų6379.7 Ų79.739%0.38741%0.41SS..EExtended strand (participates in β ladder)trans-140.5-176.5174.2-168.40000109.5C833 E834 I835 C837T829-C833 CarbonylContact O-C 3.44Å; T829-C833 VanDerWaalsContact O-CA 3.25Å; T829-C833 WeakPolarHBondContact O-CA 3.02Å; T829-E834 PolarHBondContact O-N 3.18Å; T829-I835 HydrophobicContact CG2-CB 3.62Å; T829-I835 HydrophobicContact CG2-CD1 4.32Å; T829-I835 HydrophobicContact CG2-CG1 4.48Å; T829-I835 HydrophobicContact CG2-CG2 3.72Å; T829-I835 PolarHBondContact N-O 3.02Å; T829-I835 WeakPolarHBondContact O-CA 2.99Å; T829-I835 WeakPolarHBondContact O-CB 3.35Å; T829-I835 PolarHBondContact O-N 2.75Å; T829-C837 WeakPolarHBondContact CG2-SG 3.18Å
830G76.4Confident74.5Confident20 Ų2082.5 Ų82.521%0.20643%0.427CS..SBendtrans95.9160.4-172.400000112.4C824 R832 C833 E834C824-G830 PolarHBondContact SG-O 3.01Å; G830-R832 PolarHBondContact O-N 2.76Å; G830-R832 VanDerWaalsContact O-N 3.17Å; G830-C833 PolarHBondContact O-N 2.71Å; G830-E834 WeakPolarHBondContact CA-OE1 3.04Å
831K80.9Confident73.5Confident186 Ų18689.2 Ų89.281%0.80946%0.461SS*.THydrogen-bonded Turntrans-65-23.2-171-76.6-169.1173.6-169.80113.3C822 E834C822-K831 WeakPolarHBondContact CB-O 3.13Å; K831-E834 PolarHBondContact N-OE1 3.11Å; K831-E834 PolarHBondContact N-OE2 3.11Å
832R84.4Confident72.3Confident98 Ų9896 Ų9637%0.3749%0.488SS..THydrogen-bonded Turntrans-12120.2174.7-65.8175.553.4-157.1-8111.2Q804 L806 G830 E834Q804-R832 PolarHBondContact O-NE 3.42Å; Q804-R832 PolarHBondContact O-NH2 3.32Å; L806-R832 WeakPolarHBondContact CA-O 3.39Å; L806-R832 VanDerWaalsContact CB-O 3.22Å; L806-R832 WeakPolarHBondContact CB-O 3.01Å; L806-R832 HydrophobicContact CD1-CB 4.48Å; L806-R832 PolarHBondContact N-O 3.36Å; G830-R832 PolarHBondContact O-N 2.76Å; G830-R832 VanDerWaalsContact O-N 3.17Å; R832-E834 VanDerWaalsContact C-N 3.27Å; R832-E834 WeakPolarHBondContact CA-OE2 3.36Å; R832-E834 WeakPolarHBondContact CB-OE2 3.3Å; R832-E834 PolarHBondContact N-OE2 3.11Å; R832-E834 PolarHBondContact O-N 3.1Å
833C85.2Confident71.4Confident0 Ų099.8 Ų99.80%051%0.507CS..SBendtrans61.828.3-176.8-46.50000115.1L806 N807 C822 C824 F828 T829 G830L806-C833 VanDerWaalsContact O-CB 3.26Å; L806-C833 WeakPolarHBondContact O-CB 3.04Å; N807-C833 PolarHBondContact ND2-O 3.2Å; C822-C833 VanDerWaalsContact CB-SG 3.59Å; C824-C833 WeakPolarHBondContact CA-SG 3.39Å; C824-C833 HydrophobicContact CB-CB 3.67Å; C824-C833 WeakPolarHBondContact CB-SG 3.28Å; C824-C833 WeakPolarHBondContact SG-CA 3.27Å; C824-C833 WeakPolarHBondContact SG-CB 3.35Å; C824-C833 CovalentContact SG-SG 2.04Å; C824-C833 PolarHBondContact SG-SG 3.37Å; F828-C833 HydrophobicContact CB-CB 4.22Å; T829-C833 CarbonylContact O-C 3.44Å; T829-C833 VanDerWaalsContact O-CA 3.25Å; T829-C833 WeakPolarHBondContact O-CA 3.02Å; G830-C833 PolarHBondContact O-N 2.71Å
834E85.5Confident70.4Confident94 Ų9497.9 Ų97.944%0.43950%0.496SS..  trans-78.2-17.5-176.367.2-77.5-176.100115L806 T829 G830 K831 R832L806-E834 HydrophobicContact CD1-CB 3.9Å; T829-E834 PolarHBondContact O-N 3.18Å; G830-E834 WeakPolarHBondContact CA-OE1 3.04Å; K831-E834 PolarHBondContact N-OE1 3.11Å; K831-E834 PolarHBondContact N-OE2 3.11Å; R832-E834 VanDerWaalsContact C-N 3.27Å; R832-E834 WeakPolarHBondContact CA-OE2 3.36Å; R832-E834 WeakPolarHBondContact CB-OE2 3.3Å; R832-E834 PolarHBondContact N-OE2 3.11Å; R832-E834 PolarHBondContact O-N 3.1Å
835I79.7Confident70.1Confident88 Ų8897.8 Ų97.845%0.45150%0.495SS..EExtended strand (participates in β ladder)trans-102128.1-173-50177.8000109.5F828 T829F828-I835 CarbonylContact C-O 3.18Å; F828-I835 VanDerWaalsContact CA-O 3.23Å; F828-I835 WeakPolarHBondContact CA-O 3.33Å; T829-I835 HydrophobicContact CG2-CB 3.62Å; T829-I835 HydrophobicContact CG2-CD1 4.32Å; T829-I835 HydrophobicContact CG2-CG1 4.48Å; T829-I835 HydrophobicContact CG2-CG2 3.72Å; T829-I835 PolarHBondContact N-O 3.02Å; T829-I835 WeakPolarHBondContact O-CA 2.99Å; T829-I835 WeakPolarHBondContact O-CB 3.35Å; T829-I835 PolarHBondContact O-N 2.75Å
836A74.5Confident69.5Low67 Ų67101 Ų10155%0.55451%0.514SS*.EExtended strand (participates in β ladder)trans-90.4118.4170.100000111.1P827 F828 K838P827-A836 CarbonylContact O-C 3.49Å; P827-A836 WeakPolarHBondContact O-CA 3.28Å; F828-A836 HydrophobicContact CD1-CB 4.23Å; F828-A836 HydrophobicContact CE1-CB 4.22Å; A836-K838 PolarHBondContact O-N 3.33Å
837C59.6Low69.2Low59 Ų5997.6 Ų97.640%0.39952%0.519SS..PPolyproline II helixtrans-71120.7174.4-73.30000111.1P827 T829P827-C837 WeakPolarHBondContact O-CB 3.1Å; P827-C837 PolarHBondContact O-N 3.05Å; T829-C837 WeakPolarHBondContact CG2-SG 3.18Å
838K56Low68.8Low202 Ų20298 Ų9888%0.87852%0.516SS*.PPolyproline II helixtrans-78.4117.5163-80.6-179.1173.6178.50108.7A836 L840A836-K838 PolarHBondContact O-N 3.33Å; K838-L840 PolarHBondContact O-N 2.9Å
839F47.4Very low68.4Low166 Ų166100.4 Ų100.473%0.72853%0.528SS*.PPolyproline II helixtrans-49.9116.4176.2-81.9-94.6000112.2F826F826-F839 HydrophobicContact CD1-CZ 4.32Å; F826-F839 HydrophobicContact CE1-CD2 4.3Å; F826-F839 AromaticContact CE1-CE1 3.8Å; F826-F839 HydrophobicContact CE1-CE1 3.8Å; F826-F839 AromaticContact CE1-CE2 3.31Å; F826-F839 HydrophobicContact CE1-CE2 3.31Å; F826-F839 AromaticContact CE1-CZ 3.04Å; F826-F839 HydrophobicContact CE1-CZ 3.04Å; F826-F839 HydrophobicContact CE2-CE1 4.27Å; F826-F839 HydrophobicContact CE2-CZ 4.29Å; F826-F839 AromaticContact CZ-CD1 3.9Å; F826-F839 HydrophobicContact CZ-CD1 3.9Å; F826-F839 AromaticContact CZ-CD2 3.91Å; F826-F839 HydrophobicContact CZ-CD2 3.91Å; F826-F839 AromaticContact CZ-CE1 3.31Å; F826-F839 HydrophobicContact CZ-CE1 3.31Å; F826-F839 AromaticContact CZ-CE2 3.32Å; F826-F839 HydrophobicContact CZ-CE2 3.32Å; F826-F839 HydrophobicContact CZ-CG 4.2Å; F826-F839 AromaticContact CZ-CZ 3.02Å; F826-F839 HydrophobicContact CZ-CZ 3.02Å
840L40.3Very low68.6Low159 Ų15998.6 Ų98.683%0.83252%0.518SS*.  trans-137.3128.6155-76.9168.5000106.4K838 M842K838-L840 PolarHBondContact O-N 2.9Å; L840-M842 PolarHBondContact O-N 2.04Å
841E49.3Very low68.9Low199 Ų199101 Ų10193%0.9353%0.526SS*.  trans-44.1121.9-170.2-62.2163.1153.900114.5
842M52.2Low68.9Low182 Ų18295.6 Ų95.690%0.89751%0.506SS*.  trans-140.7135.2167.4-73.3-171.2172.200110.8L840L840-M842 PolarHBondContact O-N 2.04Å
843D62.5Low68.7Low98 Ų9894.6 Ų94.652%0.52453%0.526SS..  trans-62.5124.6-177.2177.2-2.2000111.6C845 V846D843-C845 PolarHBondContact O-N 2.07Å; D843-C845 VanDerWaalsContact O-N 3.09Å; D843-C845 PolarHBondContact OD1-N 3.42Å; D843-V846 HydrophobicContact CB-CG2 3.91Å; D843-V846 PolarHBondContact O-N 2.03Å
844P64.7Low68.6Low42 Ų4295.3 Ų95.327%0.27353%0.532SS..THydrogen-bonded Turntrans-62.9-13.9178.926.5-34.2000113.3V846 A858P844-V846 VanDerWaalsContact C-N 3.34Å; P844-A858 HydrophobicContact CG-CB 3.96Å
845C74.6Confident68.7Low32 Ų3295.9 Ų95.922%0.21654%0.538CS..THydrogen-bonded Turntrans-86.89.6173.6-68.80000115.2D843 H848 C856D843-C845 PolarHBondContact O-N 2.07Å; D843-C845 VanDerWaalsContact O-N 3.09Å; D843-C845 PolarHBondContact OD1-N 3.42Å; C845-H848 WeakPolarHBondContact CA-CD2 3.35Å; C845-H848 WeakPolarHBondContact CA-NE2 3.48Å; C845-H848 WeakPolarHBondContact CB-NE2 3.27Å; C845-H848 PolarHBondContact O-CD2 2.91Å; C845-H848 PolarHBondContact O-CE1 3.22Å; C845-H848 PolarHBondContact O-NE2 3.38Å; C845-C856 HydrophobicContact CB-CB 3.98Å; C845-C856 WeakPolarHBondContact CB-SG 3.32Å; C845-C856 WeakPolarHBondContact SG-CB 3.47Å; C845-C856 CovalentContact SG-SG 2.07Å; C845-C856 PolarHBondContact SG-SG 2.96Å
846V68.9Low68.9Low117 Ų11792.7 Ų92.771%0.70952%0.523SS*.SBendtrans-100.3108.3175.6-179.60000109.8D843 P844D843-V846 HydrophobicContact CB-CG2 3.91Å; D843-V846 PolarHBondContact O-N 2.03Å; P844-V846 VanDerWaalsContact C-N 3.34Å
847G68.3Low69.5Low70 Ų7091.7 Ų91.772%0.72251%0.511SS*.SBendtrans100-1.1173.800000116.4
848H69.4Low70.3Confident54 Ų5492.2 Ų92.225%0.2552%0.519CS..  trans-67.1160.3169.554.930.3000112.4C845 C856 Y865C845-H848 WeakPolarHBondContact CA-CD2 3.35Å; C845-H848 WeakPolarHBondContact CA-NE2 3.48Å; C845-H848 WeakPolarHBondContact CB-NE2 3.27Å; C845-H848 PolarHBondContact O-CD2 2.91Å; C845-H848 PolarHBondContact O-CE1 3.22Å; C845-H848 PolarHBondContact O-NE2 3.38Å; H848-C856 WeakPolarHBondContact CD2-CB 3.34Å; H848-C856 PolarHBondContact CD2-SG 3.43Å; H848-C856 WeakPolarHBondContact NE2-CB 3.38Å; H848-C856 PolarHBondContact NE2-SG 2.8Å; H848-Y865 HydrophobicContact CB-CD1 4.22Å; H848-Y865 HydrophobicContact CB-CD2 3.77Å; H848-Y865 HydrophobicContact CB-CE1 4.1Å; H848-Y865 HydrophobicContact CB-CE2 3.64Å; H848-Y865 HydrophobicContact CB-CG 4.07Å
849Q74.9Confident71.2Confident112 Ų11283.3 Ų83.352%0.52349%0.485SS..  trans-121.982.6174.7-28.1161.8-20.800108.4R877Q849-R877 PolarHBondContact O-NE 3.34Å; Q849-R877 PolarHBondContact O-NH2 2.02Å
850C85.6Confident72.5Confident26 Ų2685.6 Ų85.618%0.17649%0.494CS..  trans-74.2127.6158.2-62.20000107.5A854 C867C850-A854 HydrophobicContact CB-CB 3.89Å; C850-A854 WeakPolarHBondContact CB-O 3.46Å; C850-C867 WeakPolarHBondContact CA-SG 3.29Å; C850-C867 HydrophobicContact CB-CB 3.76Å; C850-C867 WeakPolarHBondContact CB-SG 3.39Å; C850-C867 VanDerWaalsContact SG-CA 3.56Å; C850-C867 WeakPolarHBondContact SG-CB 3.41Å; C850-C867 CovalentContact SG-SG 2.03Å; C850-C867 PolarHBondContact SG-SG 2.76Å
851L83.1Confident73.6Confident71 Ų7187.1 Ų87.137%0.37249%0.489SS..  trans-96.6170.6-176-58.7172000110.8G853 A854 R877 E879L851-G853 PolarHBondContact O-N 3.03Å; L851-G853 VanDerWaalsContact O-N 3.09Å; L851-A854 VanDerWaalsContact O-CB 3.24Å; L851-A854 WeakPolarHBondContact O-CB 3.16Å; L851-A854 PolarHBondContact O-N 2.9Å; L851-A854 VanDerWaalsContact O-N 3.09Å; L851-R877 WeakPolarHBondContact CA-O 3.01Å; L851-R877 VanDerWaalsContact CB-O 3.26Å; L851-R877 WeakPolarHBondContact CB-O 3.47Å; L851-R877 PolarHBondContact N-O 2.77Å; L851-E879 HydrophobicContact CD1-CB 3.95Å
852N81.6Confident74.1Confident71 Ų7184.4 Ų84.438%0.3849%0.489SS..THydrogen-bonded Turntrans53.135.7171.7-61.4-43.8000114.9P870 Y873 C878N852-P870 WeakPolarHBondContact O-CG 3.45Å; N852-Y873 HydrophobicContact CB-CD1 3.71Å; N852-Y873 HydrophobicContact CB-CD2 3.62Å; N852-Y873 HydrophobicContact CB-CE1 3.85Å; N852-Y873 HydrophobicContact CB-CE2 3.78Å; N852-Y873 HydrophobicContact CB-CG 3.57Å; N852-Y873 VanDerWaalsContact CG-CD1 3.44Å; N852-Y873 WeakPolarHBondContact ND2-CD1 3.27Å; N852-Y873 WeakPolarHBondContact ND2-CE1 3.47Å; N852-C878 PolarHBondContact ND2-O 2.03Å
853G78.7Confident74.7Confident77 Ų7778.9 Ų78.979%0.79448%0.478SS*.THydrogen-bonded Turntrans77.317.9176.600000114.9L851L851-G853 PolarHBondContact O-N 3.03Å; L851-G853 VanDerWaalsContact O-N 3.09Å
854A83.7Confident75.2Confident15 Ų1577.7 Ų77.712%0.12447%0.472CS..PPolyproline II helixtrans-74.4142.6-179.700000114.1C850 L851 C867 Q868 C878C850-A854 HydrophobicContact CB-CB 3.89Å; C850-A854 WeakPolarHBondContact CB-O 3.46Å; L851-A854 VanDerWaalsContact O-CB 3.24Å; L851-A854 WeakPolarHBondContact O-CB 3.16Å; L851-A854 PolarHBondContact O-N 2.9Å; L851-A854 VanDerWaalsContact O-N 3.09Å; A854-C867 HydrophobicContact CB-CB 4.24Å; A854-Q868 WeakPolarHBondContact CA-O 3.38Å; A854-Q868 WeakPolarHBondContact CB-O 3.18Å; A854-C878 HydrophobicContact CB-CB 3.76Å; A854-C878 WeakPolarHBondContact CB-SG 3.32Å
855N87Confident75.9Confident107 Ų10779.4 Ų79.457%0.57247%0.473SS*.EExtended strand (participates in β ladder)trans-90.6128.7-176.7-152.717.5000110.6Q868N855-Q868 HydrophobicContact CB-CB 4.3Å; N855-Q868 PolarHBondContact N-O 2.8Å; N855-Q868 VanDerWaalsContact N-O 3.16Å; N855-Q868 PolarHBondContact O-N 2.8Å
856C85.2Confident76.4Confident20 Ų2081.3 Ų81.314%0.13548%0.484CS..EExtended strand (participates in β ladder)trans-79.2141.2174.4174.40000111.9C845 H848C845-C856 HydrophobicContact CB-CB 3.98Å; C845-C856 WeakPolarHBondContact CB-SG 3.32Å; C845-C856 WeakPolarHBondContact SG-CB 3.47Å; C845-C856 CovalentContact SG-SG 2.07Å; C845-C856 PolarHBondContact SG-SG 2.96Å; H848-C856 WeakPolarHBondContact CD2-CB 3.34Å; H848-C856 PolarHBondContact CD2-SG 3.43Å; H848-C856 WeakPolarHBondContact NE2-CB 3.38Å; H848-C856 PolarHBondContact NE2-SG 2.8Å
857T85.8Confident77.3Confident47 Ų4776.3 Ų76.329%0.28845%0.454SS..EExtended strand (participates in β ladder)trans-131.8148.416753.90000109.8G859 Y865 V866T857-G859 PolarHBondContact O-N 2.77Å; T857-Y865 CarbonylContact O-C 3.3Å; T857-Y865 WeakPolarHBondContact O-CA 3.34Å; T857-V866 PolarHBondContact N-O 3.18Å; T857-V866 PolarHBondContact O-N 3.33Å; T857-V866 PolarHBondContact OG1-O 3.19Å; T857-V866 VanDerWaalsContact OG1-O 3.11Å
858A77.9Confident78.3Confident69 Ų6978.3 Ų78.357%0.5745%0.445SS*.EExtended strand (participates in β ladder)trans-62.4133.6176.100000111.1P844P844-A858 HydrophobicContact CG-CB 3.96Å
859G73.3Confident79Confident16 Ų1678 Ų7817%0.16545%0.448CS..  trans-76.6175.6178.300000113.2T857 R861 D864T857-G859 PolarHBondContact O-N 2.77Å; G859-R861 PolarHBondContact O-N 2.88Å; G859-D864 PolarHBondContact N-O 2.86Å
860K74.7Confident79.5Confident213 Ų21375.2 Ų75.293%0.92644%0.439SS*.SBendtrans-69.7-13.2-175.5-73.9-173.7179.3179.80114.2
861R63.6Low79.3Confident192 Ų19278.5 Ų78.573%0.72547%0.469SS*.SBendtrans-114.9145.7178-54.5-175.8-152.9-164.25.3110G859 G863 D864G859-R861 PolarHBondContact O-N 2.88Å; R861-G863 PolarHBondContact O-N 3.01Å; R861-D864 HydrophobicContact CB-CB 4.11Å; R861-D864 WeakPolarHBondContact O-CB 3.37Å; R861-D864 PolarHBondContact O-N 3.29Å
862P59.7Low79.2Confident142 Ų14278.3 Ų78.392%0.92247%0.472SS*.THydrogen-bonded Turntrans-54.7123.7173.9-21.631.7000110.7
863G65.1Low79.3Confident66 Ų6679 Ų7968%0.6847%0.47SS*.THydrogen-bonded Turntrans91.4-5.3-176.100000115.8R861R861-G863 PolarHBondContact O-N 3.01Å
864D73.4Confident79.4Confident72 Ų7278 Ų7839%0.38545%0.449SS..  trans-86.8151177.8-157.213.7000110.8G859 R861G859-D864 PolarHBondContact N-O 2.86Å; R861-D864 HydrophobicContact CB-CB 4.11Å; R861-D864 WeakPolarHBondContact O-CB 3.37Å; R861-D864 PolarHBondContact O-N 3.29Å
865Y79.8Confident79.2Confident78 Ų7878.6 Ų78.631%0.30646%0.456SS..EExtended strand (participates in β ladder)trans-138.5152.6176.873.5-85.8000111.4H848 T857H848-Y865 HydrophobicContact CB-CD1 4.22Å; H848-Y865 HydrophobicContact CB-CD2 3.77Å; H848-Y865 HydrophobicContact CB-CE1 4.1Å; H848-Y865 HydrophobicContact CB-CE2 3.64Å; H848-Y865 HydrophobicContact CB-CG 4.07Å; T857-Y865 CarbonylContact O-C 3.3Å; T857-Y865 WeakPolarHBondContact O-CA 3.34Å
866V85Confident78.9Confident72 Ų7280.6 Ų80.644%0.43647%0.466SS..EExtended strand (participates in β ladder)trans-130.7124.9-177.81790000109.2T857T857-V866 PolarHBondContact N-O 3.18Å; T857-V866 PolarHBondContact O-N 3.33Å; T857-V866 PolarHBondContact OG1-O 3.19Å; T857-V866 VanDerWaalsContact OG1-O 3.11Å
867C87.1Confident78.9Confident13 Ų1383.5 Ų83.59%0.08848%0.475CS..EExtended strand (participates in β ladder)trans-89.2122.1176-600000111.2C850 A854 C869C850-C867 WeakPolarHBondContact CA-SG 3.29Å; C850-C867 HydrophobicContact CB-CB 3.76Å; C850-C867 WeakPolarHBondContact CB-SG 3.39Å; C850-C867 VanDerWaalsContact SG-CA 3.56Å; C850-C867 WeakPolarHBondContact SG-CB 3.41Å; C850-C867 CovalentContact SG-SG 2.03Å; C850-C867 PolarHBondContact SG-SG 2.76Å; A854-C867 HydrophobicContact CB-CB 4.24Å; C867-C869 PolarHBondContact O-N 2.99Å
868Q88.9Confident79Confident112 Ų11281.3 Ų81.352%0.52346%0.461SS..EExtended strand (participates in β ladder)trans-85.3104171.1-71.9-179.6-22.100110.1A854 N855A854-Q868 WeakPolarHBondContact CA-O 3.38Å; A854-Q868 WeakPolarHBondContact CB-O 3.18Å; N855-Q868 HydrophobicContact CB-CB 4.3Å; N855-Q868 PolarHBondContact N-O 2.8Å; N855-Q868 VanDerWaalsContact N-O 3.16Å; N855-Q868 PolarHBondContact O-N 2.8Å
869C84.6Confident79.4Confident47 Ų4782.4 Ų82.432%0.31845%0.454SS..PPolyproline II helixtrans-78.7129.6-174.9-51.20000113.4C867 Y873 G875 C878C867-C869 PolarHBondContact O-N 2.99Å; C869-Y873 VanDerWaalsContact CB-O 3.24Å; C869-Y873 WeakPolarHBondContact CB-O 3.4Å; C869-G875 PolarHBondContact SG-O 2.85Å; C869-G875 VanDerWaalsContact SG-O 3.35Å; C869-C878 WeakPolarHBondContact CA-SG 3.37Å; C869-C878 HydrophobicContact CB-CB 3.54Å; C869-C878 WeakPolarHBondContact CB-SG 3.06Å; C869-C878 PolarHBondContact N-SG 3.43Å; C869-C878 WeakPolarHBondContact SG-CA 3.47Å; C869-C878 WeakPolarHBondContact SG-CB 3.05Å; C869-C878 CovalentContact SG-SG 2.02Å; C869-C878 PolarHBondContact SG-SG 3.06Å
870P85.3Confident79.6Confident53 Ų5385.9 Ų85.934%0.34447%0.468SS..PPolyproline II helixtrans-73.6145.4165.729.1-30.5000110.5N852 Y873N852-P870 WeakPolarHBondContact O-CG 3.45Å; P870-Y873 HydrophobicContact CG-CD2 4.37Å; P870-Y873 WeakPolarHBondContact O-CA 3.2Å; P870-Y873 VanDerWaalsContact O-CB 3.28Å; P870-Y873 WeakPolarHBondContact O-CB 3.22Å; P870-Y873 WeakPolarHBondContact O-CD2 3.42Å; P870-Y873 PolarHBondContact O-N 3.13Å
871A82Confident79.4Confident96 Ų9678 Ų7879%0.79345%0.448SS*.THydrogen-bonded Turntrans-64.3143.7173.600000110.8
872P81.3Confident79.1Confident67 Ų6775 Ų7544%0.43544%0.443SS..THydrogen-bonded Turncis-93.425.96.538.9-35.8000113.6M882P872-M882 HydrophobicContact CB-CB 4.42Å; P872-M882 PolarHBondContact O-N 2.65Å
873Y82.3Confident78.6Confident84 Ų8474 Ų7433%0.32944%0.44SS..EExtended strand (participates in β ladder)trans-89.1137.8-175.1-56-79.5000112.5N852 C869 P870 C878 I880N852-Y873 HydrophobicContact CB-CD1 3.71Å; N852-Y873 HydrophobicContact CB-CD2 3.62Å; N852-Y873 HydrophobicContact CB-CE1 3.85Å; N852-Y873 HydrophobicContact CB-CE2 3.78Å; N852-Y873 HydrophobicContact CB-CG 3.57Å; N852-Y873 VanDerWaalsContact CG-CD1 3.44Å; N852-Y873 WeakPolarHBondContact ND2-CD1 3.27Å; N852-Y873 WeakPolarHBondContact ND2-CE1 3.47Å; C869-Y873 VanDerWaalsContact CB-O 3.24Å; C869-Y873 WeakPolarHBondContact CB-O 3.4Å; P870-Y873 HydrophobicContact CG-CD2 4.37Å; P870-Y873 WeakPolarHBondContact O-CA 3.2Å; P870-Y873 VanDerWaalsContact O-CB 3.28Å; P870-Y873 WeakPolarHBondContact O-CB 3.22Å; P870-Y873 WeakPolarHBondContact O-CD2 3.42Å; P870-Y873 PolarHBondContact O-N 3.13Å; Y873-C878 WeakPolarHBondContact CB-O 3.46Å; Y873-I880 CarbonylContact C-O 3.59Å; Y873-I880 VanDerWaalsContact CA-O 3.22Å; Y873-I880 WeakPolarHBondContact CA-O 3.48Å
874T82.5Confident77.3Confident58 Ų5878.1 Ų78.136%0.35645%0.445SS..EExtended strand (participates in β ladder)trans-134.1178.3175.859.90000109.5C878 E879 I880 M882T874-C878 CarbonylContact O-C 3.29Å; T874-C878 VanDerWaalsContact O-C 3.23Å; T874-C878 VanDerWaalsContact O-CA 3.32Å; T874-C878 WeakPolarHBondContact O-CA 3.04Å; T874-E879 PolarHBondContact O-N 3.18Å; T874-E879 VanDerWaalsContact O-N 3.11Å; T874-I880 PolarHBondContact N-O 3.48Å; T874-I880 WeakPolarHBondContact O-CB 3.23Å; T874-I880 PolarHBondContact O-N 3.01Å; T874-I880 WeakPolarHBondContact OG1-CB 3.35Å; T874-I880 PolarHBondContact OG1-O 3.01Å; T874-M882 HydrophobicContact CG2-CE 4.2Å
875G78.7Confident75.7Confident26 Ų2684.5 Ų84.527%0.26847%0.466SS..SBendtrans100160.2-173.300000112.6C869 R877 C878C869-G875 PolarHBondContact SG-O 2.85Å; C869-G875 VanDerWaalsContact SG-O 3.35Å; G875-R877 PolarHBondContact O-N 3.23Å; G875-C878 PolarHBondContact O-N 3.12Å
876N81.1Confident73.8Confident149 Ų14987 Ų8780%0.79748%0.482SS*.THydrogen-bonded Turntrans-67.2-19.9-171.9-69.3-22.1000112.9E879N876-E879 PolarHBondContact N-OE1 3.18Å; N876-E879 PolarHBondContact N-OE2 3.4Å
877R85.5Confident71.4Confident82 Ų8290.6 Ų90.631%0.30950%0.499SS..THydrogen-bonded Turntrans-120.113.3175.6-52.317679-177.721.6110.8Q849 L851 G875 E879Q849-R877 PolarHBondContact O-NE 3.34Å; Q849-R877 PolarHBondContact O-NH2 2.02Å; L851-R877 WeakPolarHBondContact CA-O 3.01Å; L851-R877 VanDerWaalsContact CB-O 3.26Å; L851-R877 WeakPolarHBondContact CB-O 3.47Å; L851-R877 PolarHBondContact N-O 2.77Å; G875-R877 PolarHBondContact O-N 3.23Å; R877-E879 VanDerWaalsContact C-N 3.34Å; R877-E879 WeakPolarHBondContact CA-OE2 3.48Å; R877-E879 WeakPolarHBondContact CB-OE2 3.02Å; R877-E879 PolarHBondContact N-OE2 2.86Å
878C86.8Confident69Low0 Ų095.5 Ų95.50%053%0.529CS..SBendtrans64.533.4-178.9-44.80000114.2N852 A854 C869 Y873 T874 G875N852-C878 PolarHBondContact ND2-O 2.03Å; A854-C878 HydrophobicContact CB-CB 3.76Å; A854-C878 WeakPolarHBondContact CB-SG 3.32Å; C869-C878 WeakPolarHBondContact CA-SG 3.37Å; C869-C878 HydrophobicContact CB-CB 3.54Å; C869-C878 WeakPolarHBondContact CB-SG 3.06Å; C869-C878 PolarHBondContact N-SG 3.43Å; C869-C878 WeakPolarHBondContact SG-CA 3.47Å; C869-C878 WeakPolarHBondContact SG-CB 3.05Å; C869-C878 CovalentContact SG-SG 2.02Å; C869-C878 PolarHBondContact SG-SG 3.06Å; Y873-C878 WeakPolarHBondContact CB-O 3.46Å; T874-C878 CarbonylContact O-C 3.29Å; T874-C878 VanDerWaalsContact O-C 3.23Å; T874-C878 VanDerWaalsContact O-CA 3.32Å; T874-C878 WeakPolarHBondContact O-CA 3.04Å; G875-C878 PolarHBondContact O-N 3.12Å
879E85.8Confident66.9Low92 Ų9295.5 Ų95.543%0.4354%0.538SS..  trans-81.2-17.8-174.764.7-81.6-166.800115.3L851 T874 N876 R877L851-E879 HydrophobicContact CD1-CB 3.95Å; T874-E879 PolarHBondContact O-N 3.18Å; T874-E879 VanDerWaalsContact O-N 3.11Å; N876-E879 PolarHBondContact N-OE1 3.18Å; N876-E879 PolarHBondContact N-OE2 3.4Å; R877-E879 VanDerWaalsContact C-N 3.34Å; R877-E879 WeakPolarHBondContact CA-OE2 3.48Å; R877-E879 WeakPolarHBondContact CB-OE2 3.02Å; R877-E879 PolarHBondContact N-OE2 2.86Å
880I79Confident64.6Low90 Ų90101.4 Ų101.446%0.46256%0.563SS.*EExtended strand (participates in β ladder)trans-100104-171.6-50.9176.1000110.4Y873 T874Y873-I880 CarbonylContact C-O 3.59Å; Y873-I880 VanDerWaalsContact CA-O 3.22Å; Y873-I880 WeakPolarHBondContact CA-O 3.48Å; T874-I880 PolarHBondContact N-O 3.48Å; T874-I880 WeakPolarHBondContact O-CB 3.23Å; T874-I880 PolarHBondContact O-N 3.01Å; T874-I880 WeakPolarHBondContact OG1-CB 3.35Å; T874-I880 PolarHBondContact OG1-O 3.01Å
881G69.6Low62.3Low48 Ų48107.2 Ų107.250%0.49559%0.585SS.*EExtended strand (participates in β ladder)trans-91.9130.4173.300000113.2
882M57.1Low59.9Low127 Ų127106 Ų10663%0.62658%0.576SS**  trans-92.4119.5171.2-83.5-172.8-96.600111.6P872 T874P872-M882 HydrophobicContact CB-CB 4.42Å; P872-M882 PolarHBondContact O-N 2.65Å; T874-M882 HydrophobicContact CG2-CE 4.2Å
883S49.4Very low57.7Low122 Ų122109 Ų10985%0.85359%0.592SS**  trans-146.2125.8165.2-138.30000112.5
884L38.6Very low55.5Low152 Ų152112 Ų11280%0.79661%0.613SS**  trans-72.2165.6176-92.172.4000112.4
885Y38.3Very low53.1Low207 Ų207114 Ų11481%0.81263%0.629SS**  trans137.696.3150-80.8-82.2000112.5
886I39.8Very low51Low129 Ų129119.7 Ų119.766%0.66265%0.653SS**  100112.581.9-77.9-174.1000114.7
887L35.5Very low49.1Very low149 Ų149119.4 Ų119.478%0.7865%0.65SS**  trans57.9144.3144.1-55.1167.8000122.2
888T37.7Very low46.6Very low116 Ų116121.2 Ų121.271%0.71267%0.67SS**  cis175.2176.8-333.90000107.6
889P42.9Very low44.2Very low112 Ų112129.6 Ų129.673%0.72771%0.713SS**  -141.1152.9-54.940.2-21.5000115.3
890M38.2Very low41.8Very low170 Ų170133.5 Ų133.584%0.83773%0.732SS**SBendtrans-155.7118.4143.5-87.1-133.7-179.200109.8
891H35.1Very low40.3Very low175 Ų175133.7 Ų133.781%0.8175%0.747SS**  trans46.8139.7161.8-54.9130.9000120.1
892A32.3Very low39.7Very low72 Ų72138.4 Ų138.460%0.59576%0.758SS**  cis177135.9-15.700000102.9
893T36.1Very low39.9Very low128 Ų128134.5 Ų134.579%0.78574%0.742SS**  trans67.1145164.670.20000119.2
894I35.7Very low41Very low148 Ų148130.7 Ų130.776%0.75972%0.715SS**  cis-161.9149-20.3-107.5152.6000104.8
895S32.8Very low42.3Very low100 Ų100126.4 Ų126.470%0.69970%0.701SS**  trans-49.6175.4174.3-54.70000117.9
896L33.9Very low43.5Very low145 Ų145126.1 Ų126.176%0.75970%0.7SS**  trans109.496.9154.1-66.8131.4000113.8
897I40.4Very low44.8Very low144 Ų144124.6 Ų124.674%0.73869%0.693SS**  63.8101.977.5-58.8168.7000112
898V32.7Very low46.7Very low120 Ų120122.3 Ų122.373%0.72768%0.68SS**  trans40.7109.3139.4-1690000117.6
899L36.8Very low48.9Very low175 Ų175117.2 Ų117.292%0.91665%0.649SS**  trans-143.3127.1137.1-112.5120.1000109.9A901L899-A901 PolarHBondContact O-N 2.85Å
900E37Very low50.7Low174 Ų174117.8 Ų117.881%0.81364%0.64SS**  trans-57.5121.7-179.8-58.4179154.600110.9M902E900-M902 PolarHBondContact O-N 3.17Å
901A45.9Very low52.7Low94 Ų94112.8 Ų112.878%0.77762%0.617SS**  trans-85.1104.4172.800000109.1L899L899-A901 PolarHBondContact O-N 2.85Å
902M57.2Low54.8Low147 Ų147111.1 Ų111.172%0.72461%0.614SS**  trans-54.9132.8169.7-67.8174.1170.500109.9E900 C904 A905E900-M902 PolarHBondContact O-N 3.17Å; M902-C904 PolarHBondContact O-N 2.04Å; M902-A905 HydrophobicContact CB-CB 4.24Å; M902-A905 WeakPolarHBondContact O-CB 3.21Å; M902-A905 PolarHBondContact O-N 3.03Å
903P61.9Low57.1Low45 Ų45107.7 Ų107.729%0.29259%0.586SS.*THydrogen-bonded Turntrans-60.3-14.8-172.4-23.331.8000115.8A917 N921 Y922P903-A917 HydrophobicContact CB-CB 3.72Å; P903-A917 HydrophobicContact CG-CB 3.8Å; P903-N921 WeakPolarHBondContact CB-O 3.26Å; P903-Y922 WeakPolarHBondContact O-CB 3.31Å
904C71.7Confident59.3Low42 Ų42105.6 Ų105.628%0.28457%0.573SS.*THydrogen-bonded Turntrans-117.414.7177.2-650000113.9M902 Y906 C915M902-C904 PolarHBondContact O-N 2.04Å; C904-Y906 PolarHBondContact O-N 2.81Å; C904-Y906 VanDerWaalsContact O-N 3.14Å; C904-C915 WeakPolarHBondContact CA-SG 3.17Å; C904-C915 HydrophobicContact CB-CB 3.75Å; C904-C915 WeakPolarHBondContact CB-SG 3.3Å; C904-C915 WeakPolarHBondContact SG-CB 3.35Å; C904-C915 CovalentContact SG-SG 2.04Å; C904-C915 PolarHBondContact SG-SG 3.22Å
905A66.9Low61.6Low63 Ų6399.6 Ų99.652%0.52154%0.544SS..SBendtrans-58-28.6-177.900000113.4M902M902-A905 HydrophobicContact CB-CB 4.24Å; M902-A905 WeakPolarHBondContact O-CB 3.21Å; M902-A905 PolarHBondContact O-N 3.03Å
906Y64.3Low63.9Low200 Ų20098.4 Ų98.478%0.78453%0.529SS*.SBendtrans-120120.1164.6-67.9-88.5000106.4C904 M908C904-Y906 PolarHBondContact O-N 2.81Å; C904-Y906 VanDerWaalsContact O-N 3.14Å; Y906-M908 VanDerWaalsContact C-N 3.28Å; Y906-M908 VanDerWaalsContact O-CG 3.3Å; Y906-M908 WeakPolarHBondContact O-CG 3.09Å; Y906-M908 PolarHBondContact O-N 2.77Å
907N65.2Low65.8Low97 Ų9794 Ų9452%0.51951%0.514SS..  trans-6591.8178.8-167.25.3000108.7C909 S913 C915N907-C909 PolarHBondContact O-N 3.26Å; N907-C909 WeakPolarHBondContact OD1-CB 3.48Å; N907-C909 PolarHBondContact OD1-N 3.27Å; N907-S913 PolarHBondContact ND2-O 3.09Å; N907-C915 WeakPolarHBondContact OD1-CB 2.96Å
908M76.2Confident66.7Low101 Ų10190.6 Ų90.650%0.49850%0.502SS..  trans-72.4-11.8-178-56.7-157.978.900111.9Y906 Y922 L934Y906-M908 VanDerWaalsContact C-N 3.28Å; Y906-M908 VanDerWaalsContact O-CG 3.3Å; Y906-M908 WeakPolarHBondContact O-CG 3.09Å; Y906-M908 PolarHBondContact O-N 2.77Å; M908-Y922 HydrophobicContact CB-CE2 4.08Å; M908-Y922 HydrophobicContact SD-CE1 4.19Å; M908-L934 HydrophobicContact CB-CD2 4.16Å
909C83.2Confident67.8Low10 Ų1092.5 Ų92.57%0.06851%0.509CS..  trans-74.2128.9177.8-46.70000111N907 C924 L934N907-C909 PolarHBondContact O-N 3.26Å; N907-C909 WeakPolarHBondContact OD1-CB 3.48Å; N907-C909 PolarHBondContact OD1-N 3.27Å; C909-C924 WeakPolarHBondContact CA-SG 3.45Å; C909-C924 HydrophobicContact CB-CB 3.63Å; C909-C924 WeakPolarHBondContact CB-SG 3.09Å; C909-C924 WeakPolarHBondContact SG-CA 3.11Å; C909-C924 WeakPolarHBondContact SG-CB 3.42Å; C909-C924 CovalentContact SG-SG 2.02Å; C909-C924 PolarHBondContact SG-SG 3.4Å; C909-L934 CarbonylContact C-O 3.55Å
910K81.1Confident68.8Low123 Ų12395.2 Ų95.254%0.53551%0.508SS..SBendtrans-82.2167.6176.1-62.3-70.9-178.5176.50110.9N912 S913 L934 E936K910-N912 PolarHBondContact O-N 3.01Å; K910-S913 WeakPolarHBondContact O-CB 3.38Å; K910-S913 PolarHBondContact O-N 3.03Å; K910-S913 PolarHBondContact O-OG 3.5Å; K910-L934 WeakPolarHBondContact CB-O 3.25Å; K910-L934 HydrophobicContact CG-CB 4.49Å; K910-L934 PolarHBondContact N-O 3.09Å; K910-E936 HydrophobicContact CB-CB 4.3Å; K910-E936 HydrophobicContact CG-CB 4.04Å
911N80.6Confident69.9Low65 Ų6591.9 Ų91.935%0.34850%0.496SS..THydrogen-bonded Turntrans54.945.4171-57.6-36.9000114.7S913 F930 C935N911-S913 PolarHBondContact O-N 3.34Å; N911-S913 VanDerWaalsContact O-N 3.14Å; N911-F930 HydrophobicContact CB-CB 4.22Å; N911-F930 HydrophobicContact CB-CD1 3.48Å; N911-F930 VanDerWaalsContact CB-CD1 3.48Å; N911-F930 HydrophobicContact CB-CD2 3.66Å; N911-F930 HydrophobicContact CB-CE1 3.61Å; N911-F930 HydrophobicContact CB-CE2 3.8Å; N911-F930 HydrophobicContact CB-CG 3.49Å; N911-F930 VanDerWaalsContact CB-CG 3.49Å; N911-F930 HydrophobicContact CB-CZ 3.77Å; N911-F930 WeakPolarHBondContact ND2-CD1 2.99Å; N911-F930 VanDerWaalsContact ND2-CE1 3.35Å; N911-F930 WeakPolarHBondContact ND2-CE1 3.34Å; N911-C935 PolarHBondContact ND2-O 3.45Å
912N78.8Confident71.4Confident140 Ų14091.3 Ų91.375%0.74947%0.474SS*.THydrogen-bonded Turntrans56.626179.6-92-2.6000115.1K910K910-N912 PolarHBondContact O-N 3.01Å
913S79.9Confident72.5Confident1 Ų187.1 Ų87.11%0.00746%0.459CS..PPolyproline II helixtrans-76.9153.6178.6-54.20000111.9N907 K910 N911 L925 C935N907-S913 PolarHBondContact ND2-O 3.09Å; K910-S913 WeakPolarHBondContact O-CB 3.38Å; K910-S913 PolarHBondContact O-N 3.03Å; K910-S913 PolarHBondContact O-OG 3.5Å; N911-S913 PolarHBondContact O-N 3.34Å; N911-S913 VanDerWaalsContact O-N 3.14Å; S913-L925 WeakPolarHBondContact CA-O 3.27Å; S913-L925 WeakPolarHBondContact CB-O 3.46Å; S913-C935 WeakPolarHBondContact CB-SG 3.31Å; S913-C935 WeakPolarHBondContact OG-CB 3.45Å; S913-C935 PolarHBondContact OG-SG 3.34Å
914T84.1Confident73.6Confident83 Ų8386.1 Ų86.151%0.50945%0.453SS..EExtended strand (participates in β ladder)trans-95.5123.2-173.5-46.50000111L925T914-L925 PolarHBondContact N-O 2.86Å; T914-L925 PolarHBondContact O-N 3.44Å
915C84Confident74.1Confident23 Ų2388.2 Ų88.216%0.15546%0.461CS..EExtended strand (participates in β ladder)trans-77.6133.8173.6-176.90000111.5C904 N907 S923C904-C915 WeakPolarHBondContact CA-SG 3.17Å; C904-C915 HydrophobicContact CB-CB 3.75Å; C904-C915 WeakPolarHBondContact CB-SG 3.3Å; C904-C915 WeakPolarHBondContact SG-CB 3.35Å; C904-C915 CovalentContact SG-SG 2.04Å; C904-C915 PolarHBondContact SG-SG 3.22Å; N907-C915 WeakPolarHBondContact OD1-CB 2.96Å; C915-S923 CarbonylContact C-O 3.52Å; C915-S923 WeakPolarHBondContact CA-O 3.27Å
916I81.2Confident74.8Confident75 Ų7587.3 Ų87.339%0.38545%0.451SS..EExtended strand (participates in β ladder)trans-122.8117.2176.9-52.4167.9000108.4Y922 S923 L925I916-Y922 CarbonylContact O-C 3.59Å; I916-Y922 VanDerWaalsContact O-CA 3.3Å; I916-Y922 WeakPolarHBondContact O-CA 3.11Å; I916-S923 PolarHBondContact N-O 3.37Å; I916-S923 PolarHBondContact O-N 2.05Å; I916-S923 PolarHBondContact O-OG 2.78Å; I916-L925 HydrophobicContact CD1-CB 4.03Å; I916-L925 HydrophobicContact CD1-CD1 3.56Å; I916-L925 HydrophobicContact CD1-CG 4.42Å
917A72.6Confident75.4Confident53 Ų5382.6 Ų82.644%0.43844%0.435SS..EExtended strand (participates in β ladder)trans-87136.3179.300000111.9P903 N921P903-A917 HydrophobicContact CB-CB 3.72Å; P903-A917 HydrophobicContact CG-CB 3.8Å; A917-N921 WeakPolarHBondContact CA-O 3.06Å
918S59.4Low75.9Confident72 Ų7283.8 Ų83.850%0.50345%0.449SS..EExtended strand (participates in β ladder)trans-137.8111.3169.967.60000110.1Y920 N921S918-Y920 PolarHBondContact O-N 3.32Å; S918-Y920 VanDerWaalsContact O-N 3.1Å; S918-N921 PolarHBondContact N-O 3.05Å; S918-N921 WeakPolarHBondContact O-CA 3.38Å; S918-N921 WeakPolarHBondContact O-CB 3.48Å; S918-N921 PolarHBondContact O-N 2.83Å
919N55.9Low75.7Confident160 Ų16080.4 Ų80.486%0.85644%0.439SS*.THydrogen-bonded Turntrans16.579.3171.8-69.2-14.2000114.9
920Y58.5Low75.6Confident232 Ų23282 Ų8291%0.9145%0.445SS*.THydrogen-bonded Turntrans84.92.9-177.1-48-73.4000118.1S918S918-Y920 PolarHBondContact O-N 3.32Å; S918-Y920 VanDerWaalsContact O-N 3.1Å
921N59.6Low75.6Confident103 Ų10379.7 Ų79.755%0.55144%0.442SS*.EExtended strand (participates in β ladder)trans-134.9160.3-179-136.3-6.1000112P903 A917 S918P903-N921 WeakPolarHBondContact CB-O 3.26Å; A917-N921 WeakPolarHBondContact CA-O 3.06Å; S918-N921 PolarHBondContact N-O 3.05Å; S918-N921 WeakPolarHBondContact O-CA 3.38Å; S918-N921 WeakPolarHBondContact O-CB 3.48Å; S918-N921 PolarHBondContact O-N 2.83Å
922Y77.4Confident75.3Confident83 Ų8377.6 Ų77.633%0.32544%0.435SS..EExtended strand (participates in β ladder)trans-128.3154.8171.571.3-83.7000110.2P903 M908 I916 L934P903-Y922 WeakPolarHBondContact O-CB 3.31Å; M908-Y922 HydrophobicContact CB-CE2 4.08Å; M908-Y922 HydrophobicContact SD-CE1 4.19Å; I916-Y922 CarbonylContact O-C 3.59Å; I916-Y922 VanDerWaalsContact O-CA 3.3Å; I916-Y922 WeakPolarHBondContact O-CA 3.11Å; Y922-L934 HydrophobicContact CE2-CD2 3.61Å; Y922-L934 WeakPolarHBondContact OH-CD2 3.31Å
923S79.6Confident75.3Confident59 Ų5975.8 Ų75.841%0.41343%0.431SS..EExtended strand (participates in β ladder)trans-138.2144.2173.953.70000109.9C915 I916C915-S923 CarbonylContact C-O 3.52Å; C915-S923 WeakPolarHBondContact CA-O 3.27Å; I916-S923 PolarHBondContact N-O 3.37Å; I916-S923 PolarHBondContact O-N 2.05Å; I916-S923 PolarHBondContact O-OG 2.78Å
924C84.9Confident75.4Confident23 Ų2377.9 Ų77.916%0.15544%0.442CS..EExtended strand (participates in β ladder)trans-102.3120.6-178.3-66.60000110.8C909 C926 C935C909-C924 WeakPolarHBondContact CA-SG 3.45Å; C909-C924 HydrophobicContact CB-CB 3.63Å; C909-C924 WeakPolarHBondContact CB-SG 3.09Å; C909-C924 WeakPolarHBondContact SG-CA 3.11Å; C909-C924 WeakPolarHBondContact SG-CB 3.42Å; C909-C924 CovalentContact SG-SG 2.02Å; C909-C924 PolarHBondContact SG-SG 3.4Å; C924-C926 PolarHBondContact O-N 3.08Å; C924-C935 VanDerWaalsContact CB-SG 3.53Å
925L83Confident75.4Confident86 Ų8673.9 Ų73.945%0.4542%0.418SS..EExtended strand (participates in β ladder)trans-85.999.6172.1-151.9117000108.5S913 T914 I916S913-L925 WeakPolarHBondContact CA-O 3.27Å; S913-L925 WeakPolarHBondContact CB-O 3.46Å; T914-L925 PolarHBondContact N-O 2.86Å; T914-L925 PolarHBondContact O-N 3.44Å; I916-L925 HydrophobicContact CD1-CB 4.03Å; I916-L925 HydrophobicContact CD1-CD1 3.56Å; I916-L925 HydrophobicContact CD1-CG 4.42Å
926C80.8Confident75.5Confident45 Ų4576.1 Ų76.130%0.30443%0.426SS..PPolyproline II helixtrans-68.3138.9-174.5-53.10000112.5C924 F930 C935C924-C926 PolarHBondContact O-N 3.08Å; C926-F930 WeakPolarHBondContact CB-O 3.21Å; C926-C935 WeakPolarHBondContact CA-SG 3.46Å; C926-C935 HydrophobicContact CB-CB 3.65Å; C926-C935 WeakPolarHBondContact CB-SG 3.19Å; C926-C935 PolarHBondContact N-SG 3.18Å; C926-C935 VanDerWaalsContact N-SG 3.4Å; C926-C935 WeakPolarHBondContact SG-CA 3.49Å; C926-C935 WeakPolarHBondContact SG-CB 3.09Å; C926-C935 CovalentContact SG-SG 2.03Å; C926-C935 PolarHBondContact SG-SG 2.92Å
927Q77.1Confident75.4Confident100 Ų10078.1 Ų78.147%0.46743%0.432SS..PPolyproline II helixtrans-65.7151.5166.2-71.8-140.7-39.700110.6G929 F930Q927-G929 PolarHBondContact O-N 3.18Å; Q927-F930 HydrophobicContact CB-CD2 4.26Å; Q927-F930 PolarHBondContact O-N 2.78Å
928P75.1Confident75.4Confident123 Ų12382.7 Ų82.780%0.79944%0.444SS*.THydrogen-bonded Turntrans-51.5136.1173.9-22.832.3000110.7
929G73.1Confident75.4Confident29 Ų2984 Ų8430%0.29944%0.443SS..THydrogen-bonded Turntrans89-1.6-174.900000114.8Q927 E938 M939Q927-G929 PolarHBondContact O-N 3.18Å; G929-E938 CarbonylContact O-C 3.58Å; G929-M939 WeakPolarHBondContact O-CB 3.28Å; G929-M939 PolarHBondContact O-N 3.4Å
930F80.6Confident75.2Confident43 Ų4382.5 Ų82.519%0.18944%0.442CS..EExtended strand (participates in β ladder)trans-124.8149.1173.2-59-80.4000112.7N911 C926 Q927 C935 F937 E938 M939N911-F930 HydrophobicContact CB-CB 4.22Å; N911-F930 HydrophobicContact CB-CD1 3.48Å; N911-F930 VanDerWaalsContact CB-CD1 3.48Å; N911-F930 HydrophobicContact CB-CD2 3.66Å; N911-F930 HydrophobicContact CB-CE1 3.61Å; N911-F930 HydrophobicContact CB-CE2 3.8Å; N911-F930 HydrophobicContact CB-CG 3.49Å; N911-F930 VanDerWaalsContact CB-CG 3.49Å; N911-F930 HydrophobicContact CB-CZ 3.77Å; N911-F930 WeakPolarHBondContact ND2-CD1 2.99Å; N911-F930 VanDerWaalsContact ND2-CE1 3.35Å; N911-F930 WeakPolarHBondContact ND2-CE1 3.34Å; C926-F930 WeakPolarHBondContact CB-O 3.21Å; Q927-F930 HydrophobicContact CB-CD2 4.26Å; Q927-F930 PolarHBondContact O-N 2.78Å; F930-C935 HydrophobicContact CB-CB 4.4Å; F930-F937 CarbonylContact C-O 3.54Å; F930-F937 WeakPolarHBondContact CA-O 3Å; F930-E938 HydrophobicContact CD1-CB 4.17Å; F930-E938 HydrophobicContact CD1-CG 4.14Å; F930-E938 HydrophobicContact CE1-CB 4.02Å; F930-E938 HydrophobicContact CE1-CG 3.64Å; F930-E938 HydrophobicContact CZ-CG 4.33Å; F930-M939 WeakPolarHBondContact O-CE 3.38Å
931T80.3Confident74.8Confident76 Ų7674.8 Ų74.847%0.46643%0.434SS..EExtended strand (participates in β ladder)trans-143.1174.5179.6-169.70000110.8C935 E936 F937T931-C935 CarbonylContact O-C 3.39Å; T931-C935 VanDerWaalsContact O-CA 3.3Å; T931-C935 WeakPolarHBondContact O-CA 3.42Å; T931-E936 PolarHBondContact O-N 2.03Å; T931-E936 VanDerWaalsContact O-N 3.15Å; T931-F937 HydrophobicContact CG2-CB 3.72Å; T931-F937 PolarHBondContact N-O 2.72Å; T931-F937 WeakPolarHBondContact O-CB 3.5Å; T931-F937 PolarHBondContact O-N 3.07Å
932G75.1Confident73.6Confident20 Ų2077.1 Ų77.121%0.20645%0.445CS..SBendtrans101.7158.5-172.600000113.4L934 C935 E936G932-L934 PolarHBondContact O-N 3.49Å; G932-C935 PolarHBondContact O-N 3.47Å; G932-E936 WeakPolarHBondContact CA-OE2 3.37Å
933P78.1Confident71.6Confident102 Ų10281.3 Ų81.366%0.66247%0.472SS*.THydrogen-bonded Turntrans-63.1-24.6-176.924.5-33.1000113.9E936P933-E936 WeakPolarHBondContact CD-OE1 3.22Å
934L83.4Confident69.3Low45 Ų4588 Ų8824%0.23649%0.494CS..THydrogen-bonded Turntrans-109.112170.8-58.6177.6000111.5M908 C909 K910 Y922 G932 E936M908-L934 HydrophobicContact CB-CD2 4.16Å; C909-L934 CarbonylContact C-O 3.55Å; K910-L934 WeakPolarHBondContact CB-O 3.25Å; K910-L934 HydrophobicContact CG-CB 4.49Å; K910-L934 PolarHBondContact N-O 3.09Å; Y922-L934 HydrophobicContact CE2-CD2 3.61Å; Y922-L934 WeakPolarHBondContact OH-CD2 3.31Å; G932-L934 PolarHBondContact O-N 3.49Å; L934-E936 VanDerWaalsContact CA-OE2 3.23Å; L934-E936 WeakPolarHBondContact CA-OE2 3.45Å; L934-E936 WeakPolarHBondContact CB-OE2 3.37Å; L934-E936 PolarHBondContact N-OE2 2.88Å; L934-E936 PolarHBondContact O-N 3.5Å
935C84.6Confident66.9Low0 Ų092.4 Ų92.40%053%0.525CS..SBendtrans57.833.8-173.9-48.30000113.8N911 S913 C924 C926 F930 T931 G932N911-C935 PolarHBondContact ND2-O 3.45Å; S913-C935 WeakPolarHBondContact CB-SG 3.31Å; S913-C935 WeakPolarHBondContact OG-CB 3.45Å; S913-C935 PolarHBondContact OG-SG 3.34Å; C924-C935 VanDerWaalsContact CB-SG 3.53Å; C926-C935 WeakPolarHBondContact CA-SG 3.46Å; C926-C935 HydrophobicContact CB-CB 3.65Å; C926-C935 WeakPolarHBondContact CB-SG 3.19Å; C926-C935 PolarHBondContact N-SG 3.18Å; C926-C935 VanDerWaalsContact N-SG 3.4Å; C926-C935 WeakPolarHBondContact SG-CA 3.49Å; C926-C935 WeakPolarHBondContact SG-CB 3.09Å; C926-C935 CovalentContact SG-SG 2.03Å; C926-C935 PolarHBondContact SG-SG 2.92Å; F930-C935 HydrophobicContact CB-CB 4.4Å; T931-C935 CarbonylContact O-C 3.39Å; T931-C935 VanDerWaalsContact O-CA 3.3Å; T931-C935 WeakPolarHBondContact O-CA 3.42Å; G932-C935 PolarHBondContact O-N 3.47Å
936E86Confident64.4Low69 Ų6994.1 Ų94.132%0.32254%0.544SS..  trans-82.8-13.6-172.866.6-90.7-138.800114.9K910 T931 G932 P933 L934K910-E936 HydrophobicContact CB-CB 4.3Å; K910-E936 HydrophobicContact CG-CB 4.04Å; T931-E936 PolarHBondContact O-N 2.03Å; T931-E936 VanDerWaalsContact O-N 3.15Å; G932-E936 WeakPolarHBondContact CA-OE2 3.37Å; P933-E936 WeakPolarHBondContact CD-OE1 3.22Å; L934-E936 VanDerWaalsContact CA-OE2 3.23Å; L934-E936 WeakPolarHBondContact CA-OE2 3.45Å; L934-E936 WeakPolarHBondContact CB-OE2 3.37Å; L934-E936 PolarHBondContact N-OE2 2.88Å; L934-E936 PolarHBondContact O-N 3.5Å
937F78.6Confident62.2Low118 Ų11896.3 Ų96.352%0.51857%0.565SS.*EExtended strand (participates in β ladder)trans-103.7128.7-177.2-56.2-65.3000111.3F930 T931F930-F937 CarbonylContact C-O 3.54Å; F930-F937 WeakPolarHBondContact CA-O 3Å; T931-F937 HydrophobicContact CG2-CB 3.72Å; T931-F937 PolarHBondContact N-O 2.72Å; T931-F937 WeakPolarHBondContact O-CB 3.5Å; T931-F937 PolarHBondContact O-N 3.07Å
938E72.4Confident60.1Low149 Ų14997.4 Ų97.470%0.69658%0.584SS**EExtended strand (participates in β ladder)trans-80.2130.4173.6-154.6166.3-14100109.6G929 F930G929-E938 CarbonylContact O-C 3.58Å; F930-E938 HydrophobicContact CD1-CB 4.17Å; F930-E938 HydrophobicContact CD1-CG 4.14Å; F930-E938 HydrophobicContact CE1-CB 4.02Å; F930-E938 HydrophobicContact CE1-CG 3.64Å; F930-E938 HydrophobicContact CZ-CG 4.33Å
939M59.2Low58.1Low99 Ų9998.3 Ų98.349%0.48858%0.581SS.*PPolyproline II helixtrans-72.5127.5172.7-68.8-169.7-132.400108.2G929 F930 G941G929-M939 WeakPolarHBondContact O-CB 3.28Å; G929-M939 PolarHBondContact O-N 3.4Å; F930-M939 WeakPolarHBondContact O-CE 3.38Å; M939-G941 PolarHBondContact O-N 3.14Å
940P52.4Low56.1Low128 Ų128105 Ų10583%0.83161%0.608SS**  trans-64.4106.7177.823.3-30.2000110.3
941G49.7Very low53.9Low71 Ų71109.2 Ų109.273%0.73263%0.631SS**  trans-72.1123.716900000110.2M939 L943M939-G941 PolarHBondContact O-N 3.14Å; G941-L943 PolarHBondContact O-N 3.21Å
942I34.1Very low51.7Low152 Ų152110 Ų11078%0.77965%0.646SS**  trans-77113.2175.5-60.7170.5000108.2
943L36Very low49.8Very low171 Ų171116.7 Ų116.790%0.89568%0.676SS**  trans-108.7122.5162.3-89.1162.6000108.8G941G941-L943 PolarHBondContact O-N 3.21Å
944F30Very low47.7Very low199 Ų199114.8 Ų114.887%0.87368%0.676SS**  trans-66.6125172.4-75.6-97.7000110.4
945S34.9Very low45.2Very low115 Ų115117.7 Ų117.780%0.80470%0.699SS**  trans-146.4122.9147.971.30000109.9
946S31.2Very low42.9Very low123 Ų123129 Ų12986%0.8674%0.742SS**  trans-57.5124.4177.1490000113.5
947A33.7Very low40.6Very low91 Ų91130.4 Ų130.475%0.75276%0.76SS**  trans-169.4111146.400000111.7
948S32.7Very low38.7Very low123 Ų123130.7 Ų130.786%0.8678%0.776SS**  trans5497.3143.8-48.60000120.2
949I33.3Very low37.5Very low142 Ų142129.5 Ų129.573%0.72877%0.774SS**  trans-80.8137.6154.7-69.1169.5000109I951I949-I951 HydrophobicContact CG2-CB 4.36Å; I949-I951 HydrophobicContact CG2-CD1 3.55Å; I949-I951 HydrophobicContact CG2-CG1 3.48Å; I949-I951 VanDerWaalsContact CG2-CG1 3.48Å
950I31.9Very low37.4Very low170 Ų170129 Ų12987%0.87277%0.773SS**  trans-124.5109.7151.7-60.9179000106.3
951I35.2Very low37.8Very low131 Ų131124.4 Ų124.467%0.67274%0.742SS**  trans-98.8133.2168.7-67.7156.9000106.3I949I949-I951 HydrophobicContact CG2-CB 4.36Å; I949-I951 HydrophobicContact CG2-CD1 3.55Å; I949-I951 HydrophobicContact CG2-CG1 3.48Å; I949-I951 VanDerWaalsContact CG2-CG1 3.48Å
952A34.4Very low38.7Very low93 Ų93123 Ų12377%0.76972%0.721SS**  trans-98105.3158.800000107.7
953D35.1Very low40.1Very low159 Ų159123.9 Ų123.985%0.8572%0.719SS**  trans24133.4150.3-56.6-29.5000119.6
954G33.1Very low41.3Very low63 Ų63123.4 Ų123.465%0.64971%0.712SS**  cis176.6154.56.900000112.8
955S31.6Very low42.8Very low105 Ų105117.9 Ų117.973%0.73469%0.689SS**  trans63.4121.4174.478.50000115
956W35.3Very low44.2Very low237 Ų237121 Ų12190%0.89869%0.688SS**  -142.7158.554.2-83.369.4000112.9
957S38.2Very low46.5Very low100 Ų100116.2 Ų116.270%0.69965%0.654SS**  trans-48.1144.5-17548.90000117L959S957-L959 PolarHBondContact O-N 2.8Å
958S38.9Very low48.6Very low123 Ų123117 Ų11786%0.8664%0.642SS**  trans-52.6112.817560.70000113.4
959L46.9Very low50.6Low124 Ų124112.1 Ų112.165%0.64961%0.611SS**  trans-83.6116.3160.1-149.280.9000107.4S957 L961S957-L959 PolarHBondContact O-N 2.8Å; L959-L961 PolarHBondContact O-N 3.31Å
960D56.4Low52.7Low88 Ų88112.6 Ų112.647%0.47162%0.615SS.*  trans-74.790.7173.8-168.3-5.8000107.5C962 K963D960-C962 PolarHBondContact O-N 3.35Å; D960-K963 HydrophobicContact CB-CB 4.04Å; D960-K963 HydrophobicContact CB-CD 3.93Å; D960-K963 HydrophobicContact CB-CG 4.14Å; D960-K963 PolarHBondContact O-N 2.94Å; D960-K963 WeakPolarHBondContact OD2-CD 3.11Å; D960-K963 WeakPolarHBondContact OD2-CE 3.27Å; D960-K963 WeakPolarHBondContact OD2-CG 3.09Å; D960-K963 IonicContact OD2-NZ 2.77Å; D960-K963 PolarHBondContact OD2-NZ 3.38Å
961L60.4Low55Low32 Ų32105.2 Ų105.217%0.16858%0.581CS.*THydrogen-bonded Turntrans-55.5-18.4-171.8-97.795.3000114.1L959 H965 L979 Y981L959-L961 PolarHBondContact O-N 3.31Å; L961-H965 PolarHBondContact O-CD2 3.29Å; L961-L979 HydrophobicContact CD1-CD2 4.49Å; L961-L979 VanDerWaalsContact CD2-C 3.42Å; L961-Y981 HydrophobicContact CD2-CD1 4.24Å
962C69.8Low57.3Low43 Ų43103.3 Ų103.329%0.29158%0.576SS.*THydrogen-bonded Turntrans-98.6-2.1178.2-66.40000114.2D960 C973D960-C962 PolarHBondContact O-N 3.35Å; C962-C973 WeakPolarHBondContact CA-SG 2.99Å; C962-C973 HydrophobicContact CB-CB 3.67Å; C962-C973 WeakPolarHBondContact CB-SG 3.19Å; C962-C973 VanDerWaalsContact SG-C 3.56Å; C962-C973 WeakPolarHBondContact SG-CB 3.23Å; C962-C973 CovalentContact SG-SG 2.04Å; C962-C973 PolarHBondContact SG-SG 2.89Å
963K64.2Low59.6Low169 Ų169100.3 Ų100.374%0.73555%0.549SS*.THydrogen-bonded Turntrans-79.6-29.1-179.5-103.7-178.2-173.7156.10114.6D960D960-K963 HydrophobicContact CB-CB 4.04Å; D960-K963 HydrophobicContact CB-CD 3.93Å; D960-K963 HydrophobicContact CB-CG 4.14Å; D960-K963 PolarHBondContact O-N 2.94Å; D960-K963 WeakPolarHBondContact OD2-CD 3.11Å; D960-K963 WeakPolarHBondContact OD2-CE 3.27Å; D960-K963 WeakPolarHBondContact OD2-CG 3.09Å; D960-K963 IonicContact OD2-NZ 2.77Å; D960-K963 PolarHBondContact OD2-NZ 3.38Å
964E61Low61.7Low162 Ų16294.1 Ų94.176%0.75752%0.519SS*.SBendtrans-108.7-15.2-178.4-70.4-170.9160.900113.8
965H60.2Low63.6Low83 Ų8395.7 Ų95.738%0.38452%0.518SS..  trans-103.6111.2-172.4-67.9-58.5000112.2L961 C967 Y981L961-H965 PolarHBondContact O-CD2 3.29Å; H965-C967 PolarHBondContact O-N 3.46Å; H965-Y981 HydrophobicContact CB-CE1 3.86Å; H965-Y981 HydrophobicContact CB-CE2 3.87Å; H965-Y981 VanDerWaalsContact CB-CZ 3.45Å; H965-Y981 WeakPolarHBondContact CB-OH 3.2Å; H965-Y981 AromaticContact CD2-CE1 3.73Å; H965-Y981 AromaticContact CG-CE1 3.66Å; H965-Y981 AromaticContact CG-CZ 3.67Å
966K65.7Low65.6Low181 Ų18195.9 Ų95.979%0.78751%0.51SS*.  trans-87.898.1-173.5-67-178.2-179.9178.60111.4Q968K966-Q968 PolarHBondContact O-N 3.01Å
967C78.5Confident66.4Low22 Ų2287.2 Ų87.215%0.14949%0.494CS..  trans-57.2128.2154.1-56.80000108.8H965 G971 C983H965-C967 PolarHBondContact O-N 3.46Å; C967-G971 WeakPolarHBondContact CB-O 3.39Å; C967-C983 WeakPolarHBondContact CA-SG 3.4Å; C967-C983 HydrophobicContact CB-CB 3.73Å; C967-C983 WeakPolarHBondContact CB-SG 3.38Å; C967-C983 WeakPolarHBondContact SG-CA 2.99Å; C967-C983 WeakPolarHBondContact SG-CB 3.38Å; C967-C983 CovalentContact SG-SG 2.03Å; C967-C983 PolarHBondContact SG-SG 2.94Å
968Q78.9Confident67.1Low108 Ų10885.9 Ų85.951%0.50550%0.496SS..SBendtrans-86.3178.1175.4-63-174-5.300110.4K966 N970 G971 F993 C994K966-Q968 PolarHBondContact O-N 3.01Å; Q968-N970 PolarHBondContact O-N 3.35Å; Q968-G971 PolarHBondContact O-N 2.85Å; Q968-F993 WeakPolarHBondContact CA-O 3.48Å; Q968-F993 WeakPolarHBondContact CB-O 3.12Å; Q968-F993 PolarHBondContact N-O 3.46Å; Q968-C994 CarbonylContact C-O 3.44Å; Q968-C994 WeakPolarHBondContact O-CB 2.86Å
969G73.6Confident68.2Low20 Ų2087.2 Ų87.221%0.20649%0.493CS..THydrogen-bonded Turntrans57.726173.700000115.8G971 P986G969-G971 VanDerWaalsContact C-N 3.28Å; G969-G971 PolarHBondContact O-N 2.9Å; G969-P986 WeakPolarHBondContact O-CD 3.42Å; G969-P986 WeakPolarHBondContact O-CG 3.35Å
970N77.2Confident69.2Low152 Ų15288.3 Ų88.381%0.81349%0.492SS*.THydrogen-bonded Turntrans60.428.6-169.3-74.7-10000114.8Q968 P986Q968-N970 PolarHBondContact O-N 3.35Å; N970-P986 HydrophobicContact CB-CG 4.17Å
971G80.8Confident70.3Confident15 Ų1586.2 Ų86.216%0.15548%0.478CS..PPolyproline II helixtrans-63.5141.317200000112.7C967 Q968 G969 L984C967-G971 WeakPolarHBondContact CB-O 3.39Å; Q968-G971 PolarHBondContact O-N 2.85Å; G969-G971 VanDerWaalsContact C-N 3.28Å; G969-G971 PolarHBondContact O-N 2.9Å; G971-L984 CarbonylContact C-O 3.21Å; G971-L984 WeakPolarHBondContact CA-O 3.05Å
972T83.2Confident71.3Confident91 Ų9188.2 Ų88.256%0.55849%0.488SS*.EExtended strand (participates in β ladder)trans-95123.8178.1-440000110.1L984T972-L984 PolarHBondContact N-O 3.28Å; T972-L984 PolarHBondContact O-N 2.8Å
973C83.1Confident72.1Confident30 Ų3086.7 Ų86.720%0.20348%0.478CS..EExtended strand (participates in β ladder)trans-77.3133.3177.6177.60000111.2C962 I982C962-C973 WeakPolarHBondContact CA-SG 2.99Å; C962-C973 HydrophobicContact CB-CB 3.67Å; C962-C973 WeakPolarHBondContact CB-SG 3.19Å; C962-C973 VanDerWaalsContact SG-C 3.56Å; C962-C973 WeakPolarHBondContact SG-CB 3.23Å; C962-C973 CovalentContact SG-SG 2.04Å; C962-C973 PolarHBondContact SG-SG 2.89Å; C973-I982 WeakPolarHBondContact CA-O 3.5Å
974A78.5Confident73Confident29 Ų2983.3 Ų83.324%0.2447%0.467CS..EExtended strand (participates in β ladder)trans-133.9128.8175.300000111.4Y981 I982 L984A974-Y981 CarbonylContact O-C 3.5Å; A974-Y981 VanDerWaalsContact O-CA 3.31Å; A974-Y981 WeakPolarHBondContact O-CA 3.01Å; A974-I982 HydrophobicContact CB-CG2 4.08Å; A974-I982 PolarHBondContact N-O 3.28Å; A974-I982 PolarHBondContact O-N 2.03Å; A974-L984 HydrophobicContact CB-CD1 4.46Å
975P73.4Confident74Confident95 Ų9577.9 Ų77.962%0.61745%0.446SS*.EExtended strand (participates in β ladder)trans-74140.2175.428.3-31.7000111.7
976I73.1Confident75Confident110 Ų11076.3 Ų76.356%0.56444%0.444SS*.  trans-116.416.9-175.613.8169.7000114.5K980 I982I976-K980 HydrophobicContact CD1-CB 4.37Å; I976-K980 HydrophobicContact CG1-CB 4.21Å; I976-K980 PolarHBondContact N-O 3.48Å; I976-I982 HydrophobicContact CD1-CB 3.86Å; I976-I982 HydrophobicContact CD1-CG2 4.25Å; I976-I982 HydrophobicContact CG1-CB 4.36Å; I976-I982 HydrophobicContact CG1-CG2 4.34Å
977G51.9Low75.5Confident55 Ų5578.1 Ų78.157%0.56745%0.445SS*.SBendtrans82.6141.1-177.200000112.5
978G53.9Low75.4Confident71 Ų7177.7 Ų77.773%0.73245%0.445SS*.SBendtrans65.2-176.6-160.700000111.6K980G978-K980 PolarHBondContact O-N 2.03Å
979L62.7Low75.5Confident152 Ų15277.7 Ų77.780%0.79644%0.441SS*.SBendtrans-69.240.5177.8-65.7165.1000113.2L961L961-L979 HydrophobicContact CD1-CD2 4.49Å; L961-L979 VanDerWaalsContact CD2-C 3.42Å
980K66.8Low75.7Confident147 Ų14778.7 Ų78.764%0.63945%0.445SS*.  trans-121.7142.9-177.1-65.1-176179.6-179.10111.9I976 G978I976-K980 HydrophobicContact CD1-CB 4.37Å; I976-K980 HydrophobicContact CG1-CB 4.21Å; I976-K980 PolarHBondContact N-O 3.48Å; G978-K980 PolarHBondContact O-N 2.03Å
981Y80.2Confident75.6Confident43 Ų4372.9 Ų72.917%0.16942%0.421CS..EExtended strand (participates in β ladder)trans-133.5162171.769.9-82.7000110.7L961 H965 A974 F993L961-Y981 HydrophobicContact CD2-CD1 4.24Å; H965-Y981 HydrophobicContact CB-CE1 3.86Å; H965-Y981 HydrophobicContact CB-CE2 3.87Å; H965-Y981 VanDerWaalsContact CB-CZ 3.45Å; H965-Y981 WeakPolarHBondContact CB-OH 3.2Å; H965-Y981 AromaticContact CD2-CE1 3.73Å; H965-Y981 AromaticContact CG-CE1 3.66Å; H965-Y981 AromaticContact CG-CZ 3.67Å; A974-Y981 CarbonylContact O-C 3.5Å; A974-Y981 VanDerWaalsContact O-CA 3.31Å; A974-Y981 WeakPolarHBondContact O-CA 3.01Å; Y981-F993 HydrophobicContact CE2-CD1 4.29Å; Y981-F993 AromaticContact CZ-CE1 3.86Å; Y981-F993 HydrophobicContact CE2-CE1 4.03Å; Y981-F993 WeakPolarHBondContact OH-CE1 2.96Å
982I81.3Confident75.6Confident74 Ų7478.1 Ų78.138%0.37944%0.442SS..EExtended strand (participates in β ladder)trans-128.9146.6173.4-169.6168000110.1C973 A974 I976C973-I982 WeakPolarHBondContact CA-O 3.5Å; A974-I982 HydrophobicContact CB-CG2 4.08Å; A974-I982 PolarHBondContact N-O 3.28Å; A974-I982 PolarHBondContact O-N 2.03Å; I976-I982 HydrophobicContact CD1-CB 3.86Å; I976-I982 HydrophobicContact CD1-CG2 4.25Å; I976-I982 HydrophobicContact CG1-CB 4.36Å; I976-I982 HydrophobicContact CG1-CG2 4.34Å
983C85.2Confident75.6Confident11 Ų1177.8 Ų77.87%0.07443%0.432CS..EExtended strand (participates in β ladder)trans-98.8120.7172.6-69.70000110.6C967 C985C967-C983 WeakPolarHBondContact CA-SG 3.4Å; C967-C983 HydrophobicContact CB-CB 3.73Å; C967-C983 WeakPolarHBondContact CB-SG 3.38Å; C967-C983 WeakPolarHBondContact SG-CA 2.99Å; C967-C983 WeakPolarHBondContact SG-CB 3.38Å; C967-C983 CovalentContact SG-SG 2.03Å; C967-C983 PolarHBondContact SG-SG 2.94Å; C983-C985 PolarHBondContact O-N 2.81Å
984L83.4Confident75.7Confident98 Ų9876.3 Ų76.351%0.51342%0.423SS..EExtended strand (participates in β ladder)trans-85.7103.4175.2-59.4173.7000109.2G971 T972 A974G971-L984 CarbonylContact C-O 3.21Å; G971-L984 WeakPolarHBondContact CA-O 3.05Å; T972-L984 PolarHBondContact N-O 3.28Å; T972-L984 PolarHBondContact O-N 2.8Å; A974-L984 HydrophobicContact CB-CD1 4.46Å
985C82Confident75.9Confident48 Ų4878.8 Ų78.832%0.32443%0.429SS..PPolyproline II helixtrans-78.8131.9-174.8-52.30000112.8C983 Y989 C994C983-C985 PolarHBondContact O-N 2.81Å; C985-Y989 WeakPolarHBondContact CB-O 3.49Å; C985-C994 CovalentContact SG-SG 2.03Å; C985-C994 PolarHBondContact SG-SG 2.91Å; C985-C994 WeakPolarHBondContact SG-CB 3.43Å; C985-C994 WeakPolarHBondContact SG-CA 3.14Å; C985-C994 VanDerWaalsContact N-SG 3.45Å; C985-C994 PolarHBondContact N-SG 3.38Å; C985-C994 WeakPolarHBondContact CB-SG 3.4Å; C985-C994 HydrophobicContact CB-CB 3.71Å; C985-C994 WeakPolarHBondContact CA-SG 3.33Å
986P81.3Confident76.1Confident50 Ų5079.6 Ų79.633%0.32543%0.425SS..PPolyproline II helixtrans-70.1163.9171.127.8-31.6000111.3G969 N970 G988 Y989G969-P986 WeakPolarHBondContact O-CD 3.42Å; G969-P986 WeakPolarHBondContact O-CG 3.35Å; N970-P986 HydrophobicContact CB-CG 4.17Å; P986-G988 PolarHBondContact O-N 2.85Å; P986-Y989 HydrophobicContact CG-CD2 4.09Å; P986-Y989 PolarHBondContact O-N 2.83Å; P986-Y989 VanDerWaalsContact O-N 3.11Å
987R76.9Confident76.1Confident219 Ų21977 Ų7783%0.82642%0.424SS*.THydrogen-bonded Turntrans-49.4131.2177.8-101.4-176.9166146.8-2.7111.2
988G76.8Confident76.6Confident14 Ų1478.4 Ų78.414%0.14442%0.418CS..THydrogen-bonded Turntrans91.9-0.4-179.500000114.8P986 G997 I998P986-G988 PolarHBondContact O-N 2.85Å; G988-G997 CarbonylContact O-C 3.4Å; G988-G997 WeakPolarHBondContact O-CA 3.46Å; G988-I998 PolarHBondContact O-N 2.78Å
989Y80.5Confident76.8Confident107 Ų10780.6 Ų80.642%0.4242%0.42SS..EExtended strand (participates in β ladder)trans-120.9140.7173.2-66-91.9000111.7C985 P986 C994 Q996C985-Y989 WeakPolarHBondContact CB-O 3.49Å; P986-Y989 HydrophobicContact CG-CD2 4.09Å; P986-Y989 PolarHBondContact O-N 2.83Å; P986-Y989 VanDerWaalsContact O-N 3.11Å; Y989-C994 WeakPolarHBondContact CD1-O 3Å; Y989-Q996 WeakPolarHBondContact CA-O 3.27Å; Y989-Q996 CarbonylContact C-O 3.52Å
990S78.3Confident76.2Confident42 Ų4281 Ų8129%0.29442%0.416SS..EExtended strand (participates in β ladder)trans-131.9174.4172.659.30000110.6C994 E995 Q996S990-C994 CarbonylContact O-C 3.59Å; S990-C994 WeakPolarHBondContact O-CA 3.11Å; S990-E995 PolarHBondContact O-N 3.38Å; S990-Q996 PolarHBondContact N-O 3.19Å; S990-Q996 WeakPolarHBondContact O-CB 3.06Å; S990-Q996 PolarHBondContact O-N 2.06Å; S990-Q996 WeakPolarHBondContact OG-CB 2.91Å; S990-Q996 PolarHBondContact OG-OE1 3.19Å
991G75Confident74.8Confident30 Ų3081.9 Ų81.931%0.30943%0.426SS..SBendtrans102.3160.1-175.700000112.9F993 C994 E995G991-F993 PolarHBondContact O-N 2.66Å; G991-C994 VanDerWaalsContact O-N 3.15Å; G991-C994 PolarHBondContact O-N 2.92Å; G991-E995 WeakPolarHBondContact CA-OE1 3.31Å
992H80Confident72.6Confident125 Ų12593.1 Ų93.158%0.57948%0.476SS*.THydrogen-bonded Turntrans-67.4-23.3-173.1-164.7-58.4000112.4E995H992-E995 PolarHBondContact N-OE1 3.06Å; H992-E995 PolarHBondContact N-OE2 3.21Å
993F83.1Confident72.1Confident83 Ų8394.1 Ų94.136%0.36448%0.481SS..THydrogen-bonded Turntrans-118.917.4175.2-52.4-69.1000111.6Q968 Y981 G991 E995Q968-F993 WeakPolarHBondContact CA-O 3.48Å; Q968-F993 WeakPolarHBondContact CB-O 3.12Å; Q968-F993 PolarHBondContact N-O 3.46Å; Y981-F993 HydrophobicContact CE2-CD1 4.29Å; Y981-F993 AromaticContact CZ-CE1 3.86Å; Y981-F993 HydrophobicContact CE2-CE1 4.03Å; Y981-F993 WeakPolarHBondContact OH-CE1 2.96Å; G991-F993 PolarHBondContact O-N 2.66Å; F993-E995 VanDerWaalsContact C-N 3.26Å; F993-E995 WeakPolarHBondContact CA-OE2 3.07Å; F993-E995 WeakPolarHBondContact CB-OE2 3.42Å; F993-E995 PolarHBondContact N-OE2 2.79Å; F993-E995 PolarHBondContact O-N 2.92Å
994C84.8Confident71.4Confident0 Ų098.4 Ų98.40%050%0.502CS..SBendtrans59.932.8-177.3-44.60000114.1Q968 C985 Y989 S990 G991Q968-C994 CarbonylContact C-O 3.44Å; Q968-C994 WeakPolarHBondContact O-CB 2.86Å; C985-C994 CovalentContact SG-SG 2.03Å; C985-C994 PolarHBondContact SG-SG 2.91Å; C985-C994 WeakPolarHBondContact SG-CB 3.43Å; C985-C994 WeakPolarHBondContact SG-CA 3.14Å; C985-C994 VanDerWaalsContact N-SG 3.45Å; C985-C994 PolarHBondContact N-SG 3.38Å; C985-C994 WeakPolarHBondContact CB-SG 3.4Å; C985-C994 HydrophobicContact CB-CB 3.71Å; C985-C994 WeakPolarHBondContact CA-SG 3.33Å; Y989-C994 WeakPolarHBondContact CD1-O 3Å; S990-C994 CarbonylContact O-C 3.59Å; S990-C994 WeakPolarHBondContact O-CA 3.11Å; G991-C994 VanDerWaalsContact O-N 3.15Å; G991-C994 PolarHBondContact O-N 2.92Å
995E84.3Confident70.8Confident81 Ų8198.4 Ų98.438%0.37950%0.501SS..  trans-82.3-17.1-174.968.5-77.9-177.800114.3S990 G991 H992 F993S990-E995 PolarHBondContact O-N 3.38Å; G991-E995 WeakPolarHBondContact CA-OE1 3.31Å; H992-E995 PolarHBondContact N-OE1 3.06Å; H992-E995 PolarHBondContact N-OE2 3.21Å; F993-E995 VanDerWaalsContact C-N 3.26Å; F993-E995 WeakPolarHBondContact CA-OE2 3.07Å; F993-E995 WeakPolarHBondContact CB-OE2 3.42Å; F993-E995 PolarHBondContact N-OE2 2.79Å; F993-E995 PolarHBondContact O-N 2.92Å
996Q77.1Confident70.1Confident112 Ų112101.4 Ų101.452%0.52351%0.512SS..EExtended strand (participates in β ladder)trans-100119.6-178.5-63.3178-10.300110.9Y989 S990Y989-Q996 WeakPolarHBondContact CA-O 3.27Å; Y989-Q996 CarbonylContact C-O 3.52Å; S990-Q996 PolarHBondContact N-O 3.19Å; S990-Q996 WeakPolarHBondContact O-CB 3.06Å; S990-Q996 PolarHBondContact O-N 2.06Å; S990-Q996 WeakPolarHBondContact OG-CB 2.91Å; S990-Q996 PolarHBondContact OG-OE1 3.19Å
997G71.8Confident69.4Low54 Ų54104.6 Ų104.656%0.55752%0.523SS*.EExtended strand (participates in β ladder)trans-78.1128.4167.300000111.2G988G988-G997 CarbonylContact O-C 3.4Å; G988-G997 WeakPolarHBondContact O-CA 3.46Å
998I63.9Low68.9Low85 Ų8597 Ų9744%0.43650%0.503SS..PPolyproline II helixtrans-83.7119.2174.4-52.8173.2000107.9G988 F1000G988-I998 PolarHBondContact O-N 2.78Å; I998-F1000 PolarHBondContact O-N 3.37Å; I998-F1000 VanDerWaalsContact O-N 3.08Å
999P57.8Low68.4Low118 Ų118102.9 Ų102.977%0.76653%0.529SS*.  trans-68.5107.8176.1-10.124.5000109.7L1001P999-L1001 PolarHBondContact O-N 2.8Å
1000F49.4Very low67.4Low161 Ų161102.6 Ų102.671%0.70654%0.537SS*.  trans-73.4107163.5-81-85.1000108.5I998I998-F1000 PolarHBondContact O-N 3.37Å; I998-F1000 VanDerWaalsContact O-N 3.08Å
1001L37.8Very low66.5Low165 Ų165107.7 Ų107.786%0.86456%0.558SS**  trans-74.1131154.9-88.4150.4000107.7P999P999-L1001 PolarHBondContact O-N 2.8Å
1002K33.6Very low65.8Low278 Ų278114.7 Ų114.7100%1.20958%0.58SS**  trans-54.80176.5-91.1-176.7173.5179.70113

Retrieved 1,002 of 1,002 residues in 965.5 ms (Link to these results)