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Histone-lysine N-methyltransferase SETD7

Histone methyltransferase that specifically monomethylates 'Lys-4' of histone H3. H3 'Lys-4' methylation represents a specific tag for epigenetic transcriptional activation. Plays a central role in the transcriptional activation of genes such as collagenase or insulin. Recruited by IPF1/PDX-1 to the insulin promoter, leading to activate transcription. Also has methyltransferase activity toward non-histone proteins such as CGAS, p53/TP53, TAF10, and possibly TAF7 by recognizing and binding the [KR]-[STA]-K in substrate proteins. Monomethylates 'Lys-189' of TAF10, leading to increase the affinity of TAF10 for RNA polymerase II. Monomethylates 'Lys-372' of p53/TP53, stabilizing p53/TP53 and increasing p53/TP53-mediated transcriptional activation. Monomethylates 'Lys-491' of CGAS, promoting interaction between SGF29 and CGAS.

AlphaFold DB , UniProt , Accession A0A096MZ84, Species PAPAN (Papio anubis, Olive baboon), Gene SETD7, Length 366 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M35.2Very low56.7Low237 Ų237130.1 Ų130.1100%1.16769%0.689SS**  0100.40-96.1175.216100105.3S3M1-S3 PolarHBondContact O-N 3.26Å
2D36Very low59.7Low175 Ų175123.6 Ų123.694%0.93666%0.658SS**  trans-78.4105.6173.3-65.9-34.3000107.8
3S37.4Very low62.4Low88 Ų88124.6 Ų124.662%0.61566%0.656SS**  trans-135.789.5160.5580000107.5M1 D5M1-S3 PolarHBondContact O-N 3.26Å; S3-D5 PolarHBondContact O-N 3.25Å
4D37.2Very low64.6Low170 Ų170119.3 Ų119.391%0.90965%0.646SS**  trans-6460.3151.6-71.6-33000108.8E6D4-E6 PolarHBondContact O-N 2.98Å
5D45.9Very low66.6Low129 Ų129119.5 Ų119.569%0.6964%0.641SS**  trans-79.5100.4153.8-87.6-28.2000104.2S3 M7S3-D5 PolarHBondContact O-N 3.25Å; D5-M7 VanDerWaalsContact C-N 3.35Å; D5-M7 PolarHBondContact O-N 3.49Å
6E50.5Low68.3Low177 Ų177117.2 Ų117.283%0.82763%0.628SS**  trans-52.5103.1170.7-77.7179.616800107.6D4 V8D4-E6 PolarHBondContact O-N 2.98Å; E6-V8 VanDerWaalsContact C-N 3.28Å; E6-V8 WeakPolarHBondContact O-CG2 3.49Å; E6-V8 PolarHBondContact O-N 2.72Å
7M61.5Low69.9Low93 Ų93112.1 Ų112.146%0.45860%0.601SS.*  trans-64.192.1175.8-74.6-71.8-158.800107.8D5 E9 Y30 D34D5-M7 VanDerWaalsContact C-N 3.35Å; D5-M7 PolarHBondContact O-N 3.49Å; M7-E9 PolarHBondContact O-N 3.04Å; M7-Y30 HydrophobicContact CB-CD1 3.75Å; M7-Y30 HydrophobicContact CB-CE1 4.19Å; M7-Y30 HydrophobicContact CB-CG 4.29Å; M7-D34 WeakPolarHBondContact CE-OD2 3.09Å
8V73.1Confident71.2Confident90 Ų90115.6 Ų115.655%0.54562%0.619SS.*  trans-67.3122.2-178.3-174.60000108.9E6 E10 S31E6-V8 VanDerWaalsContact C-N 3.28Å; E6-V8 WeakPolarHBondContact O-CG2 3.49Å; E6-V8 PolarHBondContact O-N 2.72Å; V8-E10 PolarHBondContact O-N 3Å; V8-S31 PolarHBondContact O-N 3.4Å
9E76.5Confident72.4Confident86 Ų86115.9 Ų115.940%0.40262%0.621SS.*EExtended strand (participates in β ladder)trans-65.6122.2172.3-57.8-171.5163.200109.8M7 V28 Y30M7-E9 PolarHBondContact O-N 3.04Å; E9-V28 HydrophobicContact CB-CG1 4.14Å; E9-V28 HydrophobicContact CG-CG1 3.72Å; E9-Y30 HydrophobicContact CG-CD1 4.3Å; E9-Y30 HydrophobicContact CG-CE1 4.04Å
10E80.8Confident73.4Confident142 Ų142112.3 Ų112.366%0.66461%0.612SS**EExtended strand (participates in β ladder)trans-98.5-36.1179.8-169.9176179.500111.4V8 T29V8-E10 PolarHBondContact O-N 3Å; E10-T29 PolarHBondContact N-O 2.88Å
11A90Very high74.3Confident44 Ų44110.1 Ų110.136%0.36460%0.6SS.*EExtended strand (participates in β ladder)trans-148135.9177.800000111.7V28 T29A11-V28 WeakPolarHBondContact O-CA 3.3Å; A11-T29 PolarHBondContact N-O 3.44Å; A11-T29 PolarHBondContact O-N 2.97Å
12V92.4Very high77.2Confident52 Ų5299 Ų9932%0.31555%0.545SS..EExtended strand (participates in β ladder)trans-118.4122.7172.2-177.60000108.8L16 P22 C26 V28V12-L16 HydrophobicContact CG1-CD2 3.87Å; V12-P22 HydrophobicContact CG1-CB 4.4Å; V12-P22 HydrophobicContact CG1-CG 4.01Å; V12-P22 HydrophobicContact CG2-CG 4.3Å; V12-C26 HydrophobicContact CG1-CB 4.41Å; V12-V28 HydrophobicContact CG1-CG2 4.33Å; V12-V28 HydrophobicContact CG2-CG1 4.46Å; V12-V28 HydrophobicContact CG2-CG2 4.21Å
13E95Very high80Confident137 Ų13794.2 Ų94.264%0.6452%0.517SS*.EExtended strand (participates in β ladder)trans-112114.7172-62.3-175.4175.400109.3C26 T27E13-C26 CarbonylContact O-C 3.51Å; E13-C26 VanDerWaalsContact O-CA 3.31Å; E13-C26 WeakPolarHBondContact O-CA 3.5Å; E13-T27 PolarHBondContact N-O 2.84Å; E13-T27 PolarHBondContact O-N 3.45Å
14G93.4Very high82.8Confident50 Ų5091.2 Ų91.252%0.51550%0.5SS..EExtended strand (participates in β ladder)trans153.5-166.4-179.800000112.7
15H93.8Very high85.6Confident123 Ų12389.1 Ų89.157%0.56948%0.483SS*.EExtended strand (participates in β ladder)trans-80.9136.2176.2178.1-80.1000109.8H23 C26H15-H23 CarbonylContact C-O 3.57Å; H15-H23 VanDerWaalsContact CB-O 3.31Å; H15-H23 WeakPolarHBondContact CB-O 3.48Å; H15-H23 PolarHBondContact ND1-O 3.06Å; H15-H23 PolarHBondContact O-N 3.39Å; H15-C26 PolarHBondContact O-SG 2.66Å
16L94.8Very high88Confident82 Ų8283 Ų8343%0.42945%0.451SS..EExtended strand (participates in β ladder)trans-109.8146.9174.3-56.3178.7000108.9V12 L21V12-L16 HydrophobicContact CG1-CD2 3.87Å; L16-L21 CarbonylContact C-O 3.43Å; L16-L21 VanDerWaalsContact CA-O 3.22Å; L16-L21 WeakPolarHBondContact CA-O 3.31Å
17D94Very high90.2Very high31 Ų3175.6 Ų75.617%0.16642%0.418CS..  trans-79.2-175.8171.967.916.8000112.8D19 G20 L21 H23 H42D17-D19 PolarHBondContact O-N 2.85Å; D17-D19 PolarHBondContact OD1-N 2.91Å; D17-G20 PolarHBondContact O-N 3.01Å; D17-G20 PolarHBondContact OD1-N 2.83Å; D17-L21 PolarHBondContact N-O 2.93Å; D17-L21 PolarHBondContact OD1-N 3.22Å; D17-H23 HydrophobicContact CB-CB 3.94Å; D17-H42 WeakPolarHBondContact OD2-CA 3.34Å; D17-H42 IonicContact OD2-CE1 3.07Å; D17-H42 IonicContact OD2-CG 3.84Å; D17-H42 IonicContact OD2-ND1 3.98Å; D17-H42 PolarHBondContact OD2-ND1 2.93Å
18D94.6Very high91.8Very high174 Ų17471.2 Ų71.293%0.9340%0.396SS*.THydrogen-bonded Turntrans-62.9-21.5-177.1-69.9-26.8000113.2G20D18-G20 VanDerWaalsContact C-N 3.35Å
19D92.9Very high92.8Very high122 Ų12268.9 Ų68.965%0.65238%0.382SS*.THydrogen-bonded Turntrans-92.91.4177.5-66-53.3000112.3D17 L21 H42D17-D19 PolarHBondContact O-N 2.85Å; D17-D19 PolarHBondContact OD1-N 2.91Å; D19-L21 VanDerWaalsContact C-N 3.33Å; D19-L21 HydrophobicContact CB-CD1 4.46Å; D19-L21 HydrophobicContact CB-CG 4.38Å; D19-H42 IonicContact OD2-CE1 3.38Å; D19-H42 PolarHBondContact OD2-CE1 2.86Å; D19-H42 VanDerWaalsContact OD2-CE1 3.26Å
20G92.5Very high93.5Very high43 Ų4365.4 Ų65.444%0.44337%0.365SS..SBendtrans79.115-179.300000113.7D17 D18D17-G20 PolarHBondContact O-N 3.01Å; D17-G20 PolarHBondContact OD1-N 2.83Å; D18-G20 VanDerWaalsContact C-N 3.35Å
21L93.5Very high93.8Very high67 Ų6762 Ų6235%0.35136%0.358SS..  trans-92.5149.9-179.5-61.1176.4000111.4L16 D17 D19 H23L16-L21 CarbonylContact C-O 3.43Å; L16-L21 VanDerWaalsContact CA-O 3.22Å; L16-L21 WeakPolarHBondContact CA-O 3.31Å; D17-L21 PolarHBondContact N-O 2.93Å; D17-L21 PolarHBondContact OD1-N 3.22Å; D19-L21 VanDerWaalsContact C-N 3.33Å; D19-L21 HydrophobicContact CB-CD1 4.46Å; D19-L21 HydrophobicContact CB-CG 4.38Å; L21-H23 PolarHBondContact O-N 3.49Å
22P94.5Very high93.5Very high5 Ų561.9 Ų61.93%0.03235%0.354CS..EExtended strand (participates in β ladder)trans-49.3129.2174-25.929.4000113.3V12 C26 F40 H42 G43V12-P22 HydrophobicContact CG1-CB 4.4Å; V12-P22 HydrophobicContact CG1-CG 4.01Å; V12-P22 HydrophobicContact CG2-CG 4.3Å; P22-C26 HydrophobicContact CB-CB 4.49Å; P22-F40 HydrophobicContact CB-CB 3.85Å; P22-F40 HydrophobicContact CB-CD1 3.74Å; P22-F40 HydrophobicContact CB-CD2 4.2Å; P22-F40 HydrophobicContact CB-CE1 4.28Å; P22-F40 HydrophobicContact CB-CG 3.67Å; P22-F40 HydrophobicContact CG-CD1 4.48Å; P22-F40 WeakPolarHBondContact O-CB 3.36Å; P22-H42 PolarHBondContact O-N 2.81Å; P22-G43 PolarHBondContact O-N 3.15Å
23H96.1Very high93.2Very high73 Ų7364.2 Ų64.234%0.33837%0.368SS..EExtended strand (participates in β ladder)trans-148.5131.7178.4-167.999.2000112.3H15 D17 L21H15-H23 CarbonylContact C-O 3.57Å; H15-H23 VanDerWaalsContact CB-O 3.31Å; H15-H23 WeakPolarHBondContact CB-O 3.48Å; H15-H23 PolarHBondContact ND1-O 3.06Å; H15-H23 PolarHBondContact O-N 3.39Å; D17-H23 HydrophobicContact CB-CB 3.94Å; L21-H23 PolarHBondContact O-N 3.49Å
24G95Very high93.2Very high26 Ų2658.1 Ų58.127%0.26834%0.34SS..EExtended strand (participates in β ladder)trans80.8-153.8-170.400000111.3C26 N39 F40G24-C26 PolarHBondContact O-N 3.17Å; G24-N39 CarbonylContact O-C 3.52Å; G24-N39 WeakPolarHBondContact O-CA 3.32Å; G24-F40 PolarHBondContact N-O 2.79Å; G24-F40 PolarHBondContact O-N 2.77Å
25F96.8Very high93.3Very high126 Ų12660 Ų6055%0.55333%0.331SS*.EExtended strand (participates in β ladder)trans-78.6118.1179.2-171.4-88.9000110.6E37 G38F25-E37 HydrophobicContact CZ-CB 4.28Å; F25-G38 CarbonylContact C-O 3.47Å; F25-G38 WeakPolarHBondContact CA-O 3.1Å
26C96.8Very high93.5Very high1 Ų154.1 Ų54.11%0.00730%0.304CS..EExtended strand (participates in β ladder)trans-132.4156.8178.4-58.10000111.3V12 E13 H15 P22 G24 G38 F40V12-C26 HydrophobicContact CG1-CB 4.41Å; E13-C26 CarbonylContact O-C 3.51Å; E13-C26 VanDerWaalsContact O-CA 3.31Å; E13-C26 WeakPolarHBondContact O-CA 3.5Å; H15-C26 PolarHBondContact O-SG 2.66Å; P22-C26 HydrophobicContact CB-CB 4.49Å; G24-C26 PolarHBondContact O-N 3.17Å; C26-G38 PolarHBondContact N-O 2.65Å; C26-G38 PolarHBondContact O-N 3.42Å; C26-F40 HydrophobicContact CB-CD2 3.69Å; C26-F40 HydrophobicContact CB-CE2 3.84Å
27T97Very high93.6Very high21 Ų2152.7 Ų52.713%0.12930%0.295CS..EExtended strand (participates in β ladder)trans-110119.1166.7-60.80000108.2E13 R35 F36 E37E13-T27 PolarHBondContact N-O 2.84Å; E13-T27 PolarHBondContact O-N 3.45Å; T27-R35 HydrophobicContact CG2-CG 3.67Å; T27-F36 CarbonylContact C-O 3.59Å; T27-F36 VanDerWaalsContact CA-O 3.3Å; T27-F36 WeakPolarHBondContact CA-O 3.4Å; T27-E37 HydrophobicContact CG2-CG 3.96Å
28V95.1Very high93.8Very high0 Ų051.2 Ų51.20%029%0.288CS..EExtended strand (participates in β ladder)trans-109.9125.2176.5-179.70000108.3E9 A11 V12 Y30 R35 F36 F40E9-V28 HydrophobicContact CB-CG1 4.14Å; E9-V28 HydrophobicContact CG-CG1 3.72Å; A11-V28 WeakPolarHBondContact O-CA 3.3Å; V12-V28 HydrophobicContact CG1-CG2 4.33Å; V12-V28 HydrophobicContact CG2-CG1 4.46Å; V12-V28 HydrophobicContact CG2-CG2 4.21Å; V28-Y30 HydrophobicContact CG1-CD1 4.26Å; V28-Y30 HydrophobicContact CG1-CE1 3.78Å; V28-Y30 HydrophobicContact CG1-CE2 4.28Å; V28-R35 CarbonylContact O-C 3.54Å; V28-R35 VanDerWaalsContact O-CA 3.28Å; V28-R35 WeakPolarHBondContact O-CA 3.49Å; V28-F36 PolarHBondContact N-O 2.84Å; V28-F36 PolarHBondContact O-N 2.86Å; V28-F40 HydrophobicContact CB-CZ 4.33Å; V28-F40 HydrophobicContact CG2-CE1 4.12Å; V28-F40 HydrophobicContact CG2-CE2 3.93Å; V28-F40 HydrophobicContact CG2-CZ 3.43Å; V28-F40 VanDerWaalsContact CG2-CZ 3.43Å
29T94.4Very high93.9Very high42 Ų4245.8 Ų45.826%0.25826%0.259SS..EExtended strand (participates in β ladder)trans-105.7126.6173.4-51.70000108.7E10 A11E10-T29 PolarHBondContact N-O 2.88Å; A11-T29 PolarHBondContact N-O 3.44Å; A11-T29 PolarHBondContact O-N 2.97Å
30Y90.6Very high94.1Very high12 Ų1240.1 Ų40.15%0.04723%0.228CC..EExtended strand (participates in β ladder)trans-95157.9-178.9-58-78.2000110.5M7 E9 V28 S32 T33 D34 F36 K45 F51M7-Y30 HydrophobicContact CB-CD1 3.75Å; M7-Y30 HydrophobicContact CB-CE1 4.19Å; M7-Y30 HydrophobicContact CB-CG 4.29Å; E9-Y30 HydrophobicContact CG-CD1 4.3Å; E9-Y30 HydrophobicContact CG-CE1 4.04Å; V28-Y30 HydrophobicContact CG1-CD1 4.26Å; V28-Y30 HydrophobicContact CG1-CE1 3.78Å; V28-Y30 HydrophobicContact CG1-CE2 4.28Å; Y30-S32 PolarHBondContact O-N 2.8Å; Y30-S32 VanDerWaalsContact O-N 3.1Å; Y30-T33 WeakPolarHBondContact O-CA 3.33Å; Y30-T33 PolarHBondContact O-N 3.33Å; Y30-D34 HydrophobicContact CD2-CB 4.05Å; Y30-D34 WeakPolarHBondContact CD2-O 3.47Å; Y30-D34 PolarHBondContact N-O 2.99Å; Y30-F36 HydrophobicContact CE2-CB 3.98Å; Y30-K45 VanDerWaalsContact OH-CE 3.27Å; Y30-K45 WeakPolarHBondContact OH-CE 3.41Å; Y30-K45 PolarHBondContact OH-NZ 3.32Å; Y30-F51 HydrophobicContact CD2-CE2 4.37Å; Y30-F51 HydrophobicContact CD2-CZ 4.09Å; Y30-F51 AromaticContact CE2-CE2 3.69Å; Y30-F51 HydrophobicContact CE2-CE2 3.69Å; Y30-F51 AromaticContact CE2-CZ 3.87Å; Y30-F51 HydrophobicContact CE2-CZ 3.87Å
31S86.1Confident94.3Very high72 Ų7241.4 Ų41.450%0.50323%0.227SC..THydrogen-bonded Turntrans-59.6-19.6177.657.50000114.8V8 T33V8-S31 PolarHBondContact O-N 3.4Å; S31-T33 PolarHBondContact O-N 2.81Å
32S83.6Confident94.4Very high40 Ų4042.7 Ų42.728%0.2823%0.231SC..THydrogen-bonded Turntrans-72.2-4170.356.60000113.6Y30 D34Y30-S32 PolarHBondContact O-N 2.8Å; Y30-S32 VanDerWaalsContact O-N 3.1Å; S32-D34 WeakPolarHBondContact CB-OD2 3.22Å; S32-D34 PolarHBondContact O-N 2.67Å; S32-D34 VanDerWaalsContact OG-CB 3.27Å; S32-D34 WeakPolarHBondContact OG-CB 3.49Å; S32-D34 PolarHBondContact OG-N 3.49Å; S32-D34 PolarHBondContact OG-OD2 3.13Å
33T87.9Confident94.3Very high101 Ų10143.3 Ų43.362%0.6224%0.239SC*.SBendtrans68.81.9-165.370.90000115.1Y30 S31Y30-T33 WeakPolarHBondContact O-CA 3.33Å; Y30-T33 PolarHBondContact O-N 3.33Å; S31-T33 PolarHBondContact O-N 2.81Å
34D93.9Very high94.3Very high9 Ų943.9 Ų43.95%0.04824%0.242CC..  trans-62.6154.7167.7-60.8-34000110.4M7 Y30 S32 F51 F52 F53 F54M7-D34 WeakPolarHBondContact CE-OD2 3.09Å; Y30-D34 HydrophobicContact CD2-CB 4.05Å; Y30-D34 WeakPolarHBondContact CD2-O 3.47Å; Y30-D34 PolarHBondContact N-O 2.99Å; S32-D34 WeakPolarHBondContact CB-OD2 3.22Å; S32-D34 PolarHBondContact O-N 2.67Å; S32-D34 VanDerWaalsContact OG-CB 3.27Å; S32-D34 WeakPolarHBondContact OG-CB 3.49Å; S32-D34 PolarHBondContact OG-N 3.49Å; S32-D34 PolarHBondContact OG-OD2 3.13Å; D34-F51 HydrophobicContact CB-CE1 3.62Å; D34-F51 HydrophobicContact CB-CZ 3.87Å; D34-F52 WeakPolarHBondContact CA-O 3.42Å; D34-F53 WeakPolarHBondContact OD1-CA 3.47Å; D34-F54 PolarHBondContact OD1-N 2.76Å
35R96Very high94.4Very high89 Ų8944 Ų4434%0.33624%0.235SC..EExtended strand (participates in β ladder)trans-140.4133.4-178.5-177.1-175.566.7171.79.1111.2T27 V28 E37 F51 F52T27-R35 HydrophobicContact CG2-CG 3.67Å; V28-R35 CarbonylContact O-C 3.54Å; V28-R35 VanDerWaalsContact O-CA 3.28Å; V28-R35 WeakPolarHBondContact O-CA 3.49Å; R35-E37 HydrophobicContact CG-CG 4.41Å; R35-E37 IonicContact CZ-OE1 2.86Å; R35-E37 IonicContact NE-OE1 3.22Å; R35-E37 PolarHBondContact NE-OE1 3.34Å; R35-E37 IonicContact NH1-OE1 3.24Å; R35-E37 PolarHBondContact NH1-OE1 2.8Å; R35-E37 IonicContact NH2-OE1 2.94Å; R35-E37 PolarHBondContact NH2-OE1 3.11Å; R35-F51 CarbonylContact O-C 3.53Å; R35-F52 HydrophobicContact CB-CB 4.35Å; R35-F52 PolarHBondContact N-O 3.18Å; R35-F52 PolarHBondContact O-N 2.82Å
36F96.8Very high94.4Very high0 Ų039.5 Ų39.50%022%0.216CC..EExtended strand (participates in β ladder)trans-108.9132.4168.5179.9-93.8000110.6T27 V28 Y30 F40 K45 F51 Y63T27-F36 CarbonylContact C-O 3.59Å; T27-F36 VanDerWaalsContact CA-O 3.3Å; T27-F36 WeakPolarHBondContact CA-O 3.4Å; V28-F36 PolarHBondContact N-O 2.84Å; V28-F36 PolarHBondContact O-N 2.86Å; Y30-F36 HydrophobicContact CE2-CB 3.98Å; F36-F40 HydrophobicContact CD1-CE1 4.38Å; F36-F40 AromaticContact CD1-CE2 3.52Å; F36-F40 HydrophobicContact CD1-CE2 3.52Å; F36-F40 AromaticContact CD1-CZ 3.33Å; F36-F40 HydrophobicContact CD1-CZ 3.33Å; F36-F40 HydrophobicContact CE1-CD2 4.38Å; F36-F40 HydrophobicContact CE1-CE1 4.4Å; F36-F40 AromaticContact CE1-CE2 3.54Å; F36-F40 HydrophobicContact CE1-CE2 3.54Å; F36-F40 AromaticContact CE1-CZ 3.57Å; F36-F40 HydrophobicContact CE1-CZ 3.57Å; F36-F40 HydrophobicContact CG-CZ 4.44Å; F36-K45 HydrophobicContact CD1-CD 4.32Å; F36-K45 HydrophobicContact CD1-CG 4.11Å; F36-K45 HydrophobicContact CD2-CD 4.09Å; F36-K45 HydrophobicContact CE1-CB 4.18Å; F36-K45 HydrophobicContact CE1-CD 4.06Å; F36-K45 HydrophobicContact CE1-CG 3.61Å; F36-K45 HydrophobicContact CE2-CD 3.83Å; F36-K45 HydrophobicContact CE2-CG 4.23Å; F36-K45 HydrophobicContact CG-CD 4.29Å; F36-K45 HydrophobicContact CZ-CB 3.91Å; F36-K45 HydrophobicContact CZ-CD 3.78Å; F36-K45 HydrophobicContact CZ-CG 3.64Å; F36-F51 HydrophobicContact CB-CD2 4.03Å; F36-F51 HydrophobicContact CB-CE2 4.27Å; F36-F51 HydrophobicContact CD2-CB 4.34Å; F36-F51 AromaticContact CD2-CD2 3.83Å; F36-F51 HydrophobicContact CD2-CD2 3.83Å; F36-F51 HydrophobicContact CG-CD2 4.4Å; F36-Y63 HydrophobicContact CE2-CD2 4.01Å; F36-Y63 HydrophobicContact CE2-CE1 4.36Å; F36-Y63 AromaticContact CE2-CE2 3.63Å; F36-Y63 HydrophobicContact CE2-CE2 3.63Å; F36-Y63 AromaticContact CE2-CZ 3.82Å; F36-Y63 HydrophobicContact CZ-CD2 4.09Å; F36-Y63 HydrophobicContact CZ-CE2 4.18Å; F36-Y63 HydrophobicContact CZ-CG 4.49Å
37E97.9Very high94.4Very high52 Ų5239.9 Ų39.924%0.24322%0.221CC..EExtended strand (participates in β ladder)trans-118.5116.6171.6-61.8-177.8176.600108.5F25 T27 R35 G49 K50 F52F25-E37 HydrophobicContact CZ-CB 4.28Å; T27-E37 HydrophobicContact CG2-CG 3.96Å; R35-E37 HydrophobicContact CG-CG 4.41Å; R35-E37 IonicContact CZ-OE1 2.86Å; R35-E37 IonicContact NE-OE1 3.22Å; R35-E37 PolarHBondContact NE-OE1 3.34Å; R35-E37 IonicContact NH1-OE1 3.24Å; R35-E37 PolarHBondContact NH1-OE1 2.8Å; R35-E37 IonicContact NH2-OE1 2.94Å; R35-E37 PolarHBondContact NH2-OE1 3.11Å; E37-G49 CarbonylContact O-C 3.53Å; E37-G49 VanDerWaalsContact O-CA 3.26Å; E37-G49 WeakPolarHBondContact O-CA 3.35Å; E37-K50 PolarHBondContact N-O 2.56Å; E37-K50 PolarHBondContact O-N 2.83Å; E37-F52 HydrophobicContact CB-CE2 4.09Å; E37-F52 VanDerWaalsContact CD-CE2 3.48Å; E37-F52 HydrophobicContact CG-CD2 4.26Å; E37-F52 HydrophobicContact CG-CE2 3.73Å
38G97.3Very high94.4Very high0 Ų046.1 Ų46.10%024%0.242CC..EExtended strand (participates in β ladder)trans177.8-173.7-176.300000114.8F25 C26 F40 R48F25-G38 CarbonylContact C-O 3.47Å; F25-G38 WeakPolarHBondContact CA-O 3.1Å; C26-G38 PolarHBondContact N-O 2.65Å; C26-G38 PolarHBondContact O-N 3.42Å; G38-F40 WeakPolarHBondContact O-CD2 3.34Å; G38-R48 WeakPolarHBondContact CA-O 3.27Å
39N97.4Very high94.5Very high60 Ų6046.4 Ų46.432%0.32124%0.244SC..EExtended strand (participates in β ladder)trans-86.7139.6179.1-64.2-85.6000110.8G24 N46 R48G24-N39 CarbonylContact O-C 3.52Å; G24-N39 WeakPolarHBondContact O-CA 3.32Å; N39-N46 CarbonylContact C-O 3.35Å; N39-N46 WeakPolarHBondContact CB-O 3.31Å; N39-N46 CarbonylContact O-C 3.59Å; N39-N46 PolarHBondContact O-N 2.85Å; N39-R48 PolarHBondContact N-O 2.91Å; N39-R48 VanDerWaalsContact N-O 3.1Å; N39-R48 PolarHBondContact ND2-O 2.68Å
40F97.4Very high94.7Very high3 Ų347.1 Ų47.11%0.01324%0.244CC..EExtended strand (participates in β ladder)trans-125.1149.2177.7-70.2-96.9000111P22 G24 C26 V28 F36 G38 G43 E44 K45P22-F40 HydrophobicContact CB-CB 3.85Å; P22-F40 HydrophobicContact CB-CD1 3.74Å; P22-F40 HydrophobicContact CB-CD2 4.2Å; P22-F40 HydrophobicContact CB-CE1 4.28Å; P22-F40 HydrophobicContact CB-CG 3.67Å; P22-F40 HydrophobicContact CG-CD1 4.48Å; P22-F40 WeakPolarHBondContact O-CB 3.36Å; G24-F40 PolarHBondContact N-O 2.79Å; G24-F40 PolarHBondContact O-N 2.77Å; C26-F40 HydrophobicContact CB-CD2 3.69Å; C26-F40 HydrophobicContact CB-CE2 3.84Å; V28-F40 HydrophobicContact CB-CZ 4.33Å; V28-F40 HydrophobicContact CG2-CE1 4.12Å; V28-F40 HydrophobicContact CG2-CE2 3.93Å; V28-F40 HydrophobicContact CG2-CZ 3.43Å; V28-F40 VanDerWaalsContact CG2-CZ 3.43Å; F36-F40 HydrophobicContact CD1-CE1 4.38Å; F36-F40 AromaticContact CD1-CE2 3.52Å; F36-F40 HydrophobicContact CD1-CE2 3.52Å; F36-F40 AromaticContact CD1-CZ 3.33Å; F36-F40 HydrophobicContact CD1-CZ 3.33Å; F36-F40 HydrophobicContact CE1-CD2 4.38Å; F36-F40 HydrophobicContact CE1-CE1 4.4Å; F36-F40 AromaticContact CE1-CE2 3.54Å; F36-F40 HydrophobicContact CE1-CE2 3.54Å; F36-F40 AromaticContact CE1-CZ 3.57Å; F36-F40 HydrophobicContact CE1-CZ 3.57Å; F36-F40 HydrophobicContact CG-CZ 4.44Å; G38-F40 WeakPolarHBondContact O-CD2 3.34Å; F40-G43 WeakPolarHBondContact CD1-O 3.45Å; F40-E44 CarbonylContact C-O 3.52Å; F40-E44 VanDerWaalsContact CA-O 3.24Å; F40-E44 WeakPolarHBondContact CA-O 3.26Å; F40-K45 HydrophobicContact CD1-CG 4.19Å; F40-K45 HydrophobicContact CE1-CG 3.6Å; F40-K45 HydrophobicContact CZ-CG 3.99Å
41V97.3Very high95Very high71 Ų7147.6 Ų47.643%0.4325%0.246SC..EExtended strand (participates in β ladder)trans-131.5110.3168.1177.30000107G43 E44 N46V41-G43 VanDerWaalsContact C-N 3.33Å; V41-G43 PolarHBondContact O-N 3.02Å; V41-E44 PolarHBondContact N-O 2.86Å; V41-E44 PolarHBondContact O-N 3.26Å; V41-N46 HydrophobicContact CB-CB 3.91Å; V41-N46 HydrophobicContact CG2-CB 3.67Å
42H94.7Very high95.6Very high93 Ų9346.5 Ų46.543%0.43123%0.233SC..THydrogen-bonded Turntrans56.944.2176.1-161.860.2000113.5D17 D19 P22 E44D17-H42 WeakPolarHBondContact OD2-CA 3.34Å; D17-H42 IonicContact OD2-CE1 3.07Å; D17-H42 IonicContact OD2-CG 3.84Å; D17-H42 IonicContact OD2-ND1 3.98Å; D17-H42 PolarHBondContact OD2-ND1 2.93Å; D19-H42 IonicContact OD2-CE1 3.38Å; D19-H42 PolarHBondContact OD2-CE1 2.86Å; D19-H42 VanDerWaalsContact OD2-CE1 3.26Å; P22-H42 PolarHBondContact O-N 2.81Å; H42-E44 VanDerWaalsContact C-N 3.3Å; H42-E44 PolarHBondContact O-N 3.49Å
43G93.3Very high96.1Very high18 Ų1847.4 Ų47.419%0.18623%0.232CC..THydrogen-bonded Turntrans86.6-16.2-179.400000115.4P22 F40 V41P22-G43 PolarHBondContact O-N 3.15Å; F40-G43 WeakPolarHBondContact CD1-O 3.45Å; V41-G43 VanDerWaalsContact C-N 3.33Å; V41-G43 PolarHBondContact O-N 3.02Å
44E95.6Very high96.4Very high86 Ų8649.9 Ų49.940%0.40223%0.234SC..EExtended strand (participates in β ladder)trans-96.3137.4-178.1-59.7176153.700111.1F40 V41 H42 N46F40-E44 CarbonylContact C-O 3.52Å; F40-E44 VanDerWaalsContact CA-O 3.24Å; F40-E44 WeakPolarHBondContact CA-O 3.26Å; V41-E44 PolarHBondContact N-O 2.86Å; V41-E44 PolarHBondContact O-N 3.26Å; H42-E44 VanDerWaalsContact C-N 3.3Å; H42-E44 PolarHBondContact O-N 3.49Å; E44-N46 PolarHBondContact O-N 3.44Å
45K96.6Very high96.4Very high28 Ų2852.1 Ų52.112%0.12225%0.246CC..EExtended strand (participates in β ladder)trans-63.9120.5175.7-57.3159.7-175.7160.60109Y30 F36 F40 Y63 D65 D66Y30-K45 VanDerWaalsContact OH-CE 3.27Å; Y30-K45 WeakPolarHBondContact OH-CE 3.41Å; Y30-K45 PolarHBondContact OH-NZ 3.32Å; F36-K45 HydrophobicContact CD1-CD 4.32Å; F36-K45 HydrophobicContact CD1-CG 4.11Å; F36-K45 HydrophobicContact CD2-CD 4.09Å; F36-K45 HydrophobicContact CE1-CB 4.18Å; F36-K45 HydrophobicContact CE1-CD 4.06Å; F36-K45 HydrophobicContact CE1-CG 3.61Å; F36-K45 HydrophobicContact CE2-CD 3.83Å; F36-K45 HydrophobicContact CE2-CG 4.23Å; F36-K45 HydrophobicContact CG-CD 4.29Å; F36-K45 HydrophobicContact CZ-CB 3.91Å; F36-K45 HydrophobicContact CZ-CD 3.78Å; F36-K45 HydrophobicContact CZ-CG 3.64Å; F40-K45 HydrophobicContact CD1-CG 4.19Å; F40-K45 HydrophobicContact CE1-CG 3.6Å; F40-K45 HydrophobicContact CZ-CG 3.99Å; K45-Y63 HydrophobicContact CB-CD1 4.11Å; K45-Y63 HydrophobicContact CB-CG 4.03Å; K45-Y63 HydrophobicContact CD-CD1 4.09Å; K45-Y63 HydrophobicContact CD-CE1 4.26Å; K45-D65 PolarHBondContact O-N 3.09Å; K45-D66 WeakPolarHBondContact CB-OD1 3.26Å; K45-D66 WeakPolarHBondContact CD-OD1 3.27Å; K45-D66 WeakPolarHBondContact CG-OD1 3.38Å; K45-D66 PolarHBondContact N-OD1 3.43Å; K45-D66 PolarHBondContact O-N 3.49Å
46N97.4Very high96.3Very high32 Ų3250.4 Ų50.417%0.17126%0.257CS..EExtended strand (participates in β ladder)trans-147.4104.2-173-97.2-66.1000109.8N39 V41 E44 Y63 D65N39-N46 CarbonylContact C-O 3.35Å; N39-N46 WeakPolarHBondContact CB-O 3.31Å; N39-N46 CarbonylContact O-C 3.59Å; N39-N46 PolarHBondContact O-N 2.85Å; V41-N46 HydrophobicContact CB-CB 3.91Å; V41-N46 HydrophobicContact CG2-CB 3.67Å; E44-N46 PolarHBondContact O-N 3.44Å; N46-Y63 WeakPolarHBondContact CA-O 3.43Å; N46-D65 PolarHBondContact ND2-N 3.05Å; N46-D65 PolarHBondContact ND2-OD1 3.19Å; N46-D65 PolarHBondContact OD1-N 3.05Å; N46-D65 PolarHBondContact OD1-OD1 3.44Å
47G96.8Very high96.3Very high9 Ų950.5 Ų50.59%0.09326%0.257CS..EExtended strand (participates in β ladder)trans117.1-160.2-175.300000113.4Y62 Y63G47-Y62 CarbonylContact O-C 3.49Å; G47-Y62 WeakPolarHBondContact O-CA 3.37Å; G47-Y63 PolarHBondContact N-O 2.73Å; G47-Y63 PolarHBondContact O-N 3.5Å
48R97.1Very high96.4Very high151 Ų15149 Ų4957%0.5725%0.251SS*.EExtended strand (participates in β ladder)trans-69138.3177-69.9-70.7-176173-1.6110.5G38 N39 G61 Y62G38-R48 WeakPolarHBondContact CA-O 3.27Å; N39-R48 PolarHBondContact N-O 2.91Å; N39-R48 VanDerWaalsContact N-O 3.1Å; N39-R48 PolarHBondContact ND2-O 2.68Å; R48-G61 WeakPolarHBondContact CA-O 3.35Å; R48-Y62 HydrophobicContact CG-CD2 4.16Å
49G97.4Very high96.4Very high6 Ų650.1 Ų50.16%0.06226%0.257CS..EExtended strand (participates in β ladder)trans-157161.8175.200000112.6E37 G61E37-G49 CarbonylContact O-C 3.53Å; E37-G49 VanDerWaalsContact O-CA 3.26Å; E37-G49 WeakPolarHBondContact O-CA 3.35Å; G49-G61 PolarHBondContact N-O 2.8Å; G49-G61 PolarHBondContact O-N 2.83Å
50K98.2Very high96.4Very high58 Ų5851.5 Ų51.525%0.25226%0.262SS..EExtended strand (participates in β ladder)trans-133.9122.8177.9-174.3165.1-172.7150.90109.8E37 F52 T58 L59 E60E37-K50 PolarHBondContact N-O 2.56Å; E37-K50 PolarHBondContact O-N 2.83Å; K50-F52 HydrophobicContact CB-CE2 4.11Å; K50-F52 HydrophobicContact CB-CZ 4.48Å; K50-F52 HydrophobicContact CD-CE1 4.16Å; K50-F52 HydrophobicContact CD-CE2 4.14Å; K50-F52 HydrophobicContact CD-CZ 3.69Å; K50-F52 HydrophobicContact CG-CD2 4.35Å; K50-F52 HydrophobicContact CG-CE1 4.45Å; K50-F52 HydrophobicContact CG-CE2 3.82Å; K50-F52 HydrophobicContact CG-CZ 3.89Å; K50-T58 WeakPolarHBondContact CE-OG1 3.47Å; K50-L59 CarbonylContact C-O 3.57Å; K50-L59 WeakPolarHBondContact CA-O 3.42Å; K50-E60 HydrophobicContact CB-CB 4.44Å; K50-E60 HydrophobicContact CB-CG 4.35Å; K50-E60 HydrophobicContact CD-CB 4.34Å; K50-E60 HydrophobicContact CD-CG 4.49Å; K50-E60 HydrophobicContact CG-CB 4.18Å; K50-E60 IonicContact NZ-OE2 3.61Å; K50-E60 PolarHBondContact NZ-OE2 2.76Å
51F97.1Very high96.4Very high21 Ų2151.4 Ų51.49%0.09226%0.262CS..EExtended strand (participates in β ladder)trans-90.5135.3171.6-150.2-82000109.1Y30 D34 R35 F36 F53 T58 L59Y30-F51 HydrophobicContact CD2-CE2 4.37Å; Y30-F51 HydrophobicContact CD2-CZ 4.09Å; Y30-F51 AromaticContact CE2-CE2 3.69Å; Y30-F51 HydrophobicContact CE2-CE2 3.69Å; Y30-F51 AromaticContact CE2-CZ 3.87Å; Y30-F51 HydrophobicContact CE2-CZ 3.87Å; D34-F51 HydrophobicContact CB-CE1 3.62Å; D34-F51 HydrophobicContact CB-CZ 3.87Å; R35-F51 CarbonylContact O-C 3.53Å; F36-F51 HydrophobicContact CB-CD2 4.03Å; F36-F51 HydrophobicContact CB-CE2 4.27Å; F36-F51 HydrophobicContact CD2-CB 4.34Å; F36-F51 AromaticContact CD2-CD2 3.83Å; F36-F51 HydrophobicContact CD2-CD2 3.83Å; F36-F51 HydrophobicContact CG-CD2 4.4Å; F51-F53 HydrophobicContact CB-CE2 4.34Å; F51-F53 HydrophobicContact CB-CZ 4.31Å; F51-F53 AromaticContact CD1-CD1 3.54Å; F51-F53 HydrophobicContact CD1-CD1 3.54Å; F51-F53 HydrophobicContact CD1-CD2 4.05Å; F51-F53 AromaticContact CD1-CE1 3.33Å; F51-F53 HydrophobicContact CD1-CE1 3.33Å; F51-F53 AromaticContact CD1-CE2 3.87Å; F51-F53 HydrophobicContact CD1-CE2 3.87Å; F51-F53 AromaticContact CD1-CG 3.91Å; F51-F53 HydrophobicContact CD1-CG 3.91Å; F51-F53 AromaticContact CD1-CZ 3.51Å; F51-F53 HydrophobicContact CD1-CZ 3.51Å; F51-F53 AromaticContact CE1-CD1 3.49Å; F51-F53 HydrophobicContact CE1-CD1 3.49Å; F51-F53 VanDerWaalsContact CE1-CD1 3.49Å; F51-F53 AromaticContact CE1-CE1 3.43Å; F51-F53 HydrophobicContact CE1-CE1 3.43Å; F51-F53 VanDerWaalsContact CE1-CE1 3.43Å; F51-F53 HydrophobicContact CE1-CG 4.2Å; F51-F53 HydrophobicContact CE1-CZ 4.1Å; F51-F53 HydrophobicContact CG-CE1 4.26Å; F51-F53 HydrophobicContact CG-CE2 4.48Å; F51-F53 HydrophobicContact CG-CZ 4.11Å; F51-F53 HydrophobicContact CZ-CE1 4.43Å; F51-T58 CarbonylContact O-C 3.59Å; F51-T58 WeakPolarHBondContact O-CA 3.38Å; F51-T58 WeakPolarHBondContact O-CB 3.3Å; F51-L59 HydrophobicContact CB-CB 4.24Å; F51-L59 PolarHBondContact N-O 3.32Å; F51-L59 PolarHBondContact O-N 3.48Å
52F97.3Very high96.5Very high50 Ų5053.3 Ų53.322%0.21926%0.262CS..EExtended strand (participates in β ladder)trans-117116.7173.9-60.8-96.5000106.7D34 R35 E37 K50 T58D34-F52 WeakPolarHBondContact CA-O 3.42Å; R35-F52 HydrophobicContact CB-CB 4.35Å; R35-F52 PolarHBondContact N-O 3.18Å; R35-F52 PolarHBondContact O-N 2.82Å; E37-F52 HydrophobicContact CB-CE2 4.09Å; E37-F52 VanDerWaalsContact CD-CE2 3.48Å; E37-F52 HydrophobicContact CG-CD2 4.26Å; E37-F52 HydrophobicContact CG-CE2 3.73Å; K50-F52 HydrophobicContact CB-CE2 4.11Å; K50-F52 HydrophobicContact CB-CZ 4.48Å; K50-F52 HydrophobicContact CD-CE1 4.16Å; K50-F52 HydrophobicContact CD-CE2 4.14Å; K50-F52 HydrophobicContact CD-CZ 3.69Å; K50-F52 HydrophobicContact CG-CD2 4.35Å; K50-F52 HydrophobicContact CG-CE1 4.45Å; K50-F52 HydrophobicContact CG-CE2 3.82Å; K50-F52 HydrophobicContact CG-CZ 3.89Å; F52-T58 HydrophobicContact CD1-CG2 3.7Å; F52-T58 HydrophobicContact CE1-CG2 4.16Å; F52-T58 HydrophobicContact CG-CG2 4.44Å
53F95.4Very high96.6Very high58 Ų5849.4 Ų49.425%0.25424%0.244SC..  trans-89.1155.3179.5-60.4-83.6000110.3D34 F51 D55 G56 S57 L59 Y74D34-F53 WeakPolarHBondContact OD1-CA 3.47Å; F51-F53 HydrophobicContact CB-CE2 4.34Å; F51-F53 HydrophobicContact CB-CZ 4.31Å; F51-F53 AromaticContact CD1-CD1 3.54Å; F51-F53 HydrophobicContact CD1-CD1 3.54Å; F51-F53 HydrophobicContact CD1-CD2 4.05Å; F51-F53 AromaticContact CD1-CE1 3.33Å; F51-F53 HydrophobicContact CD1-CE1 3.33Å; F51-F53 AromaticContact CD1-CE2 3.87Å; F51-F53 HydrophobicContact CD1-CE2 3.87Å; F51-F53 AromaticContact CD1-CG 3.91Å; F51-F53 HydrophobicContact CD1-CG 3.91Å; F51-F53 AromaticContact CD1-CZ 3.51Å; F51-F53 HydrophobicContact CD1-CZ 3.51Å; F51-F53 AromaticContact CE1-CD1 3.49Å; F51-F53 HydrophobicContact CE1-CD1 3.49Å; F51-F53 VanDerWaalsContact CE1-CD1 3.49Å; F51-F53 AromaticContact CE1-CE1 3.43Å; F51-F53 HydrophobicContact CE1-CE1 3.43Å; F51-F53 VanDerWaalsContact CE1-CE1 3.43Å; F51-F53 HydrophobicContact CE1-CG 4.2Å; F51-F53 HydrophobicContact CE1-CZ 4.1Å; F51-F53 HydrophobicContact CG-CE1 4.26Å; F51-F53 HydrophobicContact CG-CE2 4.48Å; F51-F53 HydrophobicContact CG-CZ 4.11Å; F51-F53 HydrophobicContact CZ-CE1 4.43Å; F53-D55 VanDerWaalsContact CB-OD1 3.26Å; F53-D55 WeakPolarHBondContact CB-OD1 3.38Å; F53-D55 PolarHBondContact O-N 2.87Å; F53-G56 PolarHBondContact O-N 3.33Å; F53-S57 WeakPolarHBondContact CB-OG 3.46Å; F53-S57 WeakPolarHBondContact CD2-O 3.35Å; F53-S57 WeakPolarHBondContact CD2-OG 3.42Å; F53-S57 PolarHBondContact N-O 3.46Å; F53-L59 HydrophobicContact CE2-CB 3.76Å; F53-L59 HydrophobicContact CZ-CB 4.19Å; F53-Y74 HydrophobicContact CD2-CE2 4.33Å; F53-Y74 HydrophobicContact CE2-CD2 4.39Å; F53-Y74 AromaticContact CE2-CE2 3.76Å; F53-Y74 HydrophobicContact CE2-CE2 3.76Å; F53-Y74 HydrophobicContact CZ-CE2 4.35Å
54F94Very high96.8Very high154 Ų15451.2 Ų51.268%0.67525%0.251SS*.THydrogen-bonded Turntrans-60-29.1-178.887.3-89.8000112.9D34 G56D34-F54 PolarHBondContact OD1-N 2.76Å; F54-G56 PolarHBondContact O-N 2.84Å
55D93.7Very high96.8Very high55 Ų5551.9 Ų51.929%0.29426%0.257SS..THydrogen-bonded Turntrans-74.3-4.5178.269.4-3000112.8F53 S57 E77F53-D55 VanDerWaalsContact CB-OD1 3.26Å; F53-D55 WeakPolarHBondContact CB-OD1 3.38Å; F53-D55 PolarHBondContact O-N 2.87Å; D55-S57 VanDerWaalsContact OD1-CB 3.22Å; D55-S57 WeakPolarHBondContact OD1-CB 3.37Å; D55-S57 PolarHBondContact OD1-N 2.65Å; D55-S57 PolarHBondContact OD1-OG 2.75Å; D55-S57 PolarHBondContact OD2-OG 2.95Å; D55-E77 WeakPolarHBondContact O-CB 3.47Å; D55-E77 WeakPolarHBondContact O-CG 3.33Å
56G93.9Very high96.8Very high54 Ų5454.1 Ų54.156%0.55727%0.27SS*.SBendtrans91.5-5.4-179.100000114.3F53 F54F53-G56 PolarHBondContact O-N 3.33Å; F54-G56 PolarHBondContact O-N 2.84Å
57S97.4Very high96.7Very high1 Ų153.6 Ų53.61%0.00727%0.27CS..  trans-69.5160.7171.2690000111.5F53 D55 Y74 T75F53-S57 WeakPolarHBondContact CB-OG 3.46Å; F53-S57 WeakPolarHBondContact CD2-O 3.35Å; F53-S57 WeakPolarHBondContact CD2-OG 3.42Å; F53-S57 PolarHBondContact N-O 3.46Å; D55-S57 VanDerWaalsContact OD1-CB 3.22Å; D55-S57 WeakPolarHBondContact OD1-CB 3.37Å; D55-S57 PolarHBondContact OD1-N 2.65Å; D55-S57 PolarHBondContact OD1-OG 2.75Å; D55-S57 PolarHBondContact OD2-OG 2.95Å; S57-Y74 PolarHBondContact OG-OH 2.99Å; S57-Y74 VanDerWaalsContact OG-OH 3.09Å; S57-T75 CarbonylContact C-O 3.59Å; S57-T75 WeakPolarHBondContact CA-O 3.28Å; S57-T75 WeakPolarHBondContact CB-O 3.34Å
58T98.1Very high96.7Very high20 Ų2053.3 Ų53.312%0.12327%0.267CS..EExtended strand (participates in β ladder)trans-138.6148.6177.972.50000112.2K50 F51 F52 Y74 T75K50-T58 WeakPolarHBondContact CE-OG1 3.47Å; F51-T58 CarbonylContact O-C 3.59Å; F51-T58 WeakPolarHBondContact O-CA 3.38Å; F51-T58 WeakPolarHBondContact O-CB 3.3Å; F52-T58 HydrophobicContact CD1-CG2 3.7Å; F52-T58 HydrophobicContact CE1-CG2 4.16Å; F52-T58 HydrophobicContact CG-CG2 4.44Å; T58-Y74 CarbonylContact O-C 3.47Å; T58-Y74 VanDerWaalsContact O-CA 3.28Å; T58-Y74 WeakPolarHBondContact O-CA 3.19Å; T58-T75 PolarHBondContact N-O 2.81Å; T58-T75 PolarHBondContact O-N 3.18Å
59L98Very high96.7Very high24 Ų2448.3 Ų48.313%0.12625%0.25CC..EExtended strand (participates in β ladder)trans-127.5118172.9177.460000110.1K50 F51 F53 L68 V73 Y74 Y86K50-L59 CarbonylContact C-O 3.57Å; K50-L59 WeakPolarHBondContact CA-O 3.42Å; F51-L59 HydrophobicContact CB-CB 4.24Å; F51-L59 PolarHBondContact N-O 3.32Å; F51-L59 PolarHBondContact O-N 3.48Å; F53-L59 HydrophobicContact CE2-CB 3.76Å; F53-L59 HydrophobicContact CZ-CB 4.19Å; L59-L68 HydrophobicContact CD1-CD2 3.77Å; L59-L68 HydrophobicContact CD2-CD2 3.79Å; L59-L68 HydrophobicContact CG-CD2 3.93Å; L59-V73 WeakPolarHBondContact CA-O 3.44Å; L59-Y74 HydrophobicContact CB-CD2 4.06Å; L59-Y74 HydrophobicContact CD1-CD2 4.2Å; L59-Y86 HydrophobicContact CD1-CE2 4.46Å
60E98.1Very high96.7Very high90 Ų9049.6 Ų49.642%0.42126%0.263SS..EExtended strand (participates in β ladder)trans-116.8135.4-178.1-174.6176.5158.200111.3K50 G72 V73K50-E60 HydrophobicContact CB-CB 4.44Å; K50-E60 HydrophobicContact CB-CG 4.35Å; K50-E60 HydrophobicContact CD-CB 4.34Å; K50-E60 HydrophobicContact CD-CG 4.49Å; K50-E60 HydrophobicContact CG-CB 4.18Å; K50-E60 IonicContact NZ-OE2 3.61Å; K50-E60 PolarHBondContact NZ-OE2 2.76Å; E60-G72 CarbonylContact O-C 3.5Å; E60-G72 VanDerWaalsContact O-CA 3.22Å; E60-G72 WeakPolarHBondContact O-CA 3.38Å; E60-V73 PolarHBondContact N-O 3.26Å; E60-V73 PolarHBondContact O-N 2.84Å
61G97.8Very high96.7Very high1 Ų152.7 Ų52.71%0.0128%0.278CS..EExtended strand (participates in β ladder)trans179.3-156.3175.800000114.7R48 G49R48-G61 WeakPolarHBondContact CA-O 3.35Å; G49-G61 PolarHBondContact N-O 2.8Å; G49-G61 PolarHBondContact O-N 2.83Å
62Y97.9Very high96.8Very high110 Ų11051.8 Ų51.843%0.43128%0.275SS..EExtended strand (participates in β ladder)trans-112.8126.6-179.4-167.1-88.9000110.1G47 R48 V64 Q69G47-Y62 CarbonylContact O-C 3.49Å; G47-Y62 WeakPolarHBondContact O-CA 3.37Å; R48-Y62 HydrophobicContact CG-CD2 4.16Å; Y62-V64 HydrophobicContact CD1-CG2 4.03Å; Y62-V64 HydrophobicContact CE1-CG2 3.78Å; Y62-Q69 PolarHBondContact O-N 2.74Å
63Y97.8Very high96.8Very high12 Ų1252 Ų525%0.04728%0.28CS..EExtended strand (participates in β ladder)trans-105.4142.5-176.9-69.4-98.5000110.8F36 K45 N46 G47 D66 A67 L68F36-Y63 HydrophobicContact CE2-CD2 4.01Å; F36-Y63 HydrophobicContact CE2-CE1 4.36Å; F36-Y63 AromaticContact CE2-CE2 3.63Å; F36-Y63 HydrophobicContact CE2-CE2 3.63Å; F36-Y63 AromaticContact CE2-CZ 3.82Å; F36-Y63 HydrophobicContact CZ-CD2 4.09Å; F36-Y63 HydrophobicContact CZ-CE2 4.18Å; F36-Y63 HydrophobicContact CZ-CG 4.49Å; K45-Y63 HydrophobicContact CB-CD1 4.11Å; K45-Y63 HydrophobicContact CB-CG 4.03Å; K45-Y63 HydrophobicContact CD-CD1 4.09Å; K45-Y63 HydrophobicContact CD-CE1 4.26Å; N46-Y63 WeakPolarHBondContact CA-O 3.43Å; G47-Y63 PolarHBondContact N-O 2.73Å; G47-Y63 PolarHBondContact O-N 3.5Å; Y63-D66 WeakPolarHBondContact CD1-O 3.36Å; Y63-A67 CarbonylContact C-O 3.54Å; Y63-A67 VanDerWaalsContact CA-O 3.26Å; Y63-A67 WeakPolarHBondContact CA-O 3.16Å; Y63-L68 HydrophobicContact CD1-CB 4.31Å; Y63-L68 HydrophobicContact CD2-CD1 4.46Å; Y63-L68 HydrophobicContact CE1-CB 3.91Å; Y63-L68 HydrophobicContact CE2-CD1 4.07Å
64V97.7Very high97Very high56 Ų5651.6 Ų51.634%0.33928%0.278SS..EExtended strand (participates in β ladder)trans-133.9117.3170-179.60000106.3Y62 D66 A67 Q69Y62-V64 HydrophobicContact CD1-CG2 4.03Å; Y62-V64 HydrophobicContact CE1-CG2 3.78Å; V64-D66 PolarHBondContact O-N 2.98Å; V64-A67 PolarHBondContact N-O 2.67Å; V64-A67 PolarHBondContact O-N 2.95Å; V64-Q69 HydrophobicContact CB-CG 4.03Å; V64-Q69 HydrophobicContact CG2-CB 4.47Å; V64-Q69 HydrophobicContact CG2-CG 4Å
65D95.8Very high97.2Very high99 Ų9946.3 Ų46.353%0.52926%0.258SS..THydrogen-bonded Turntrans4956.3179.7-50.3-27.2000111.6K45 N46 A67K45-D65 PolarHBondContact O-N 3.09Å; N46-D65 PolarHBondContact ND2-N 3.05Å; N46-D65 PolarHBondContact ND2-OD1 3.19Å; N46-D65 PolarHBondContact OD1-N 3.05Å; N46-D65 PolarHBondContact OD1-OD1 3.44Å; D65-A67 PolarHBondContact O-N 2.96Å
66D95.3Very high97.3Very high75 Ų7547.2 Ų47.240%0.40126%0.257SS..THydrogen-bonded Turntrans68-13.2-176.7-69.2-52.2000117.5K45 Y63 V64K45-D66 WeakPolarHBondContact CB-OD1 3.26Å; K45-D66 WeakPolarHBondContact CD-OD1 3.27Å; K45-D66 WeakPolarHBondContact CG-OD1 3.38Å; K45-D66 PolarHBondContact N-OD1 3.43Å; K45-D66 PolarHBondContact O-N 3.49Å; Y63-D66 WeakPolarHBondContact CD1-O 3.36Å; V64-D66 PolarHBondContact O-N 2.98Å
67A96.1Very high97.4Very high21 Ų2151.7 Ų51.717%0.17426%0.264CS..EExtended strand (participates in β ladder)trans-90.4132.8-179.500000112.5Y63 V64 D65Y63-A67 CarbonylContact C-O 3.54Å; Y63-A67 VanDerWaalsContact CA-O 3.26Å; Y63-A67 WeakPolarHBondContact CA-O 3.16Å; V64-A67 PolarHBondContact N-O 2.67Å; V64-A67 PolarHBondContact O-N 2.95Å; D65-A67 PolarHBondContact O-N 2.96Å
68L95.9Very high97.3Very high4 Ų457.2 Ų57.22%0.02129%0.294CS..EExtended strand (participates in β ladder)trans-70.4130.5171.9176.663.6000110.1L59 Y63 Y86 G89L59-L68 HydrophobicContact CD1-CD2 3.77Å; L59-L68 HydrophobicContact CD2-CD2 3.79Å; L59-L68 HydrophobicContact CG-CD2 3.93Å; Y63-L68 HydrophobicContact CD1-CB 4.31Å; Y63-L68 HydrophobicContact CD2-CD1 4.46Å; Y63-L68 HydrophobicContact CE1-CB 3.91Å; Y63-L68 HydrophobicContact CE2-CD1 4.07Å; L68-Y86 HydrophobicContact CD2-CD1 3.52Å; L68-Y86 HydrophobicContact CD2-CD2 3.66Å; L68-Y86 HydrophobicContact CD2-CE1 3.74Å; L68-Y86 HydrophobicContact CD2-CE2 3.91Å; L68-Y86 HydrophobicContact CD2-CG 3.46Å; L68-Y86 VanDerWaalsContact CD2-CG 3.46Å; L68-Y86 HydrophobicContact CG-CD1 4.17Å; L68-Y86 HydrophobicContact CG-CD2 4.18Å; L68-Y86 HydrophobicContact CG-CG 3.8Å; L68-G89 PolarHBondContact O-N 3.36Å
69Q97.9Very high97.2Very high45 Ų4558 Ų5821%0.2131%0.305CS..EExtended strand (participates in β ladder)trans-130.4141.7-175.1-62.5-66.2-800112.1Y62 V64 D88Y62-Q69 PolarHBondContact O-N 2.74Å; V64-Q69 HydrophobicContact CB-CG 4.03Å; V64-Q69 HydrophobicContact CG2-CB 4.47Å; V64-Q69 HydrophobicContact CG2-CG 4Å; Q69-D88 PolarHBondContact NE2-OD1 3.23Å
70G97.8Very high97.2Very high33 Ų3357 Ų5734%0.3430%0.301SS..EExtended strand (participates in β ladder)trans72.8-137.9175.100000112.1T85 Y86G70-T85 CarbonylContact O-C 3.5Å; G70-T85 WeakPolarHBondContact O-CA 3.45Å; G70-Y86 PolarHBondContact N-O 3.21Å; G70-Y86 PolarHBondContact O-N 3.14Å
71Q98.2Very high97.2Very high123 Ų12354.4 Ų54.458%0.57529%0.291SS*.EExtended strand (participates in β ladder)trans-79.3126.6-176.3-61.5-60-65.300111.1G84 T85Q71-G84 WeakPolarHBondContact CA-O 3.31Å; Q71-T85 PolarHBondContact NE2-OG1 2.55Å
72G98Very high97.2Very high2 Ų254.7 Ų54.72%0.02129%0.292CS..EExtended strand (participates in β ladder)trans-126.8150.8172.900000111.7E60 G84E60-G72 CarbonylContact O-C 3.5Å; E60-G72 VanDerWaalsContact O-CA 3.22Å; E60-G72 WeakPolarHBondContact O-CA 3.38Å; G72-G84 PolarHBondContact N-O 3.39Å; G72-G84 PolarHBondContact O-N 3.11Å
73V98.5Very high97.2Very high54 Ų5453.3 Ų53.333%0.32729%0.29SS..EExtended strand (participates in β ladder)trans-119.8114.1177.2-176.70000108.2L59 E60 V81 L82 Q83L59-V73 WeakPolarHBondContact CA-O 3.44Å; E60-V73 PolarHBondContact N-O 3.26Å; E60-V73 PolarHBondContact O-N 2.84Å; V73-V81 HydrophobicContact CG1-CG1 3.68Å; V73-L82 WeakPolarHBondContact CA-O 3.14Å; V73-Q83 HydrophobicContact CG2-CG 4.38Å
74Y98.3Very high97.3Very high51 Ų5152.7 Ų52.720%0.229%0.288CS..EExtended strand (participates in β ladder)trans-96.7128.4169.5-171.1-84.7000108.7F53 S57 T58 L59 Y76 V81 L82F53-Y74 HydrophobicContact CD2-CE2 4.33Å; F53-Y74 HydrophobicContact CE2-CD2 4.39Å; F53-Y74 AromaticContact CE2-CE2 3.76Å; F53-Y74 HydrophobicContact CE2-CE2 3.76Å; F53-Y74 HydrophobicContact CZ-CE2 4.35Å; S57-Y74 PolarHBondContact OG-OH 2.99Å; S57-Y74 VanDerWaalsContact OG-OH 3.09Å; T58-Y74 CarbonylContact O-C 3.47Å; T58-Y74 VanDerWaalsContact O-CA 3.28Å; T58-Y74 WeakPolarHBondContact O-CA 3.19Å; L59-Y74 HydrophobicContact CB-CD2 4.06Å; L59-Y74 HydrophobicContact CD1-CD2 4.2Å; Y74-Y76 AromaticContact CD1-CD1 3.93Å; Y74-Y76 HydrophobicContact CD1-CD1 3.93Å; Y74-Y76 HydrophobicContact CD1-CD2 4.11Å; Y74-Y76 AromaticContact CD1-CE1 3.89Å; Y74-Y76 HydrophobicContact CD1-CE1 3.89Å; Y74-Y76 HydrophobicContact CD1-CE2 4.09Å; Y74-Y76 HydrophobicContact CD1-CG 4.02Å; Y74-Y76 AromaticContact CD1-CZ 3.97Å; Y74-Y76 AromaticContact CE1-CD1 3.43Å; Y74-Y76 HydrophobicContact CE1-CD1 3.43Å; Y74-Y76 VanDerWaalsContact CE1-CD1 3.43Å; Y74-Y76 HydrophobicContact CE1-CD2 4.38Å; Y74-Y76 AromaticContact CE1-CE1 3.63Å; Y74-Y76 HydrophobicContact CE1-CE1 3.63Å; Y74-Y76 AromaticContact CE1-CG 3.82Å; Y74-Y76 HydrophobicContact CE1-CG 3.82Å; Y74-V81 CarbonylContact O-C 3.55Å; Y74-V81 WeakPolarHBondContact O-CA 3.41Å; Y74-L82 PolarHBondContact N-O 2.82Å; Y74-L82 PolarHBondContact O-N 2.94Å
75T98.3Very high97.3Very high42 Ų4251.2 Ų51.226%0.25828%0.279SS..EExtended strand (participates in β ladder)trans-112.2118173.2-56.40000107.5S57 T58 G80 V81S57-T75 CarbonylContact C-O 3.59Å; S57-T75 WeakPolarHBondContact CA-O 3.28Å; S57-T75 WeakPolarHBondContact CB-O 3.34Å; T58-T75 PolarHBondContact N-O 2.81Å; T58-T75 PolarHBondContact O-N 3.18Å; T75-G80 CarbonylContact C-O 3.59Å; T75-G80 WeakPolarHBondContact CA-O 3.45Å; T75-V81 HydrophobicContact CG2-CG2 4.43Å
76Y96.9Very high97.4Very high74 Ų7447.1 Ų47.129%0.2926%0.256SS..  trans-69.6160.8178-63.1-87.3000111Y74 D78 G79 G80 L82 E97Y74-Y76 AromaticContact CD1-CD1 3.93Å; Y74-Y76 HydrophobicContact CD1-CD1 3.93Å; Y74-Y76 HydrophobicContact CD1-CD2 4.11Å; Y74-Y76 AromaticContact CD1-CE1 3.89Å; Y74-Y76 HydrophobicContact CD1-CE1 3.89Å; Y74-Y76 HydrophobicContact CD1-CE2 4.09Å; Y74-Y76 HydrophobicContact CD1-CG 4.02Å; Y74-Y76 AromaticContact CD1-CZ 3.97Å; Y74-Y76 AromaticContact CE1-CD1 3.43Å; Y74-Y76 HydrophobicContact CE1-CD1 3.43Å; Y74-Y76 VanDerWaalsContact CE1-CD1 3.43Å; Y74-Y76 HydrophobicContact CE1-CD2 4.38Å; Y74-Y76 AromaticContact CE1-CE1 3.63Å; Y74-Y76 HydrophobicContact CE1-CE1 3.63Å; Y74-Y76 AromaticContact CE1-CG 3.82Å; Y74-Y76 HydrophobicContact CE1-CG 3.82Å; Y76-D78 WeakPolarHBondContact CB-OD1 3.46Å; Y76-D78 PolarHBondContact O-N 2.88Å; Y76-G79 PolarHBondContact O-N 2.87Å; Y76-G80 WeakPolarHBondContact CD2-O 3.47Å; Y76-G80 PolarHBondContact N-O 2.99Å; Y76-L82 HydrophobicContact CE2-CB 3.86Å; Y76-E97 HydrophobicContact CE2-CG 4.43Å
77E96.3Very high97.6Very high148 Ų14846.6 Ų46.669%0.69226%0.255SS*.THydrogen-bonded Turntrans-55.4-38.4177176.1-177.8-171.500112.1D55 G79D55-E77 WeakPolarHBondContact O-CB 3.47Å; D55-E77 WeakPolarHBondContact O-CG 3.33Å; E77-G79 PolarHBondContact O-N 2.93Å
78D94.6Very high97.6Very high118 Ų11851 Ų5163%0.63128%0.276SS*.THydrogen-bonded Turntrans-73.5-9.5-179.867.6-2.1000113.7Y76 G80 T100Y76-D78 WeakPolarHBondContact CB-OD1 3.46Å; Y76-D78 PolarHBondContact O-N 2.88Å; D78-G80 PolarHBondContact OD1-N 2.54Å; D78-T100 WeakPolarHBondContact O-CG2 3.29Å
79G95.6Very high97.5Very high35 Ų3552.6 Ų52.636%0.36129%0.293SS..SBendtrans96.6-1.1-177.800000114.7Y76 E77Y76-G79 PolarHBondContact O-N 2.87Å; E77-G79 PolarHBondContact O-N 2.93Å
80G97.8Very high97.5Very high5 Ų554.4 Ų54.45%0.05230%0.302CS..  trans-59.5158.1168.800000111.4T75 Y76 D78 Y98T75-G80 CarbonylContact C-O 3.59Å; T75-G80 WeakPolarHBondContact CA-O 3.45Å; Y76-G80 WeakPolarHBondContact CD2-O 3.47Å; Y76-G80 PolarHBondContact N-O 2.99Å; D78-G80 PolarHBondContact OD1-N 2.54Å; G80-Y98 WeakPolarHBondContact CA-O 3.47Å
81V98.5Very high97.4Very high34 Ų3453.6 Ų53.621%0.20629%0.29CS..EExtended strand (participates in β ladder)trans-133.9126.8-176.5-178.10000111.5V73 Y74 T75 Q83 E97 Y98V73-V81 HydrophobicContact CG1-CG1 3.68Å; Y74-V81 CarbonylContact O-C 3.55Å; Y74-V81 WeakPolarHBondContact O-CA 3.41Å; T75-V81 HydrophobicContact CG2-CG2 4.43Å; V81-Q83 HydrophobicContact CG1-CG 4.13Å; V81-E97 CarbonylContact O-C 3.56Å; V81-E97 VanDerWaalsContact O-CA 3.29Å; V81-E97 WeakPolarHBondContact O-CA 3.33Å; V81-Y98 PolarHBondContact N-O 2.92Å; V81-Y98 PolarHBondContact O-N 3.44Å
82L98.5Very high97.4Very high7 Ų749.3 Ų49.34%0.03727%0.27CS..EExtended strand (participates in β ladder)trans-107116.7167.8173.567.9000110V73 Y74 Y76 L91 A95 E97V73-L82 WeakPolarHBondContact CA-O 3.14Å; Y74-L82 PolarHBondContact N-O 2.82Å; Y74-L82 PolarHBondContact O-N 2.94Å; Y76-L82 HydrophobicContact CE2-CB 3.86Å; L82-L91 HydrophobicContact CD2-CD1 3.75Å; L82-L91 HydrophobicContact CD2-CD2 4.42Å; L82-A95 HydrophobicContact CD1-CB 4.11Å; L82-E97 HydrophobicContact CB-CG 4.46Å; L82-E97 HydrophobicContact CD1-CB 4.32Å; L82-E97 HydrophobicContact CD1-CG 4.45Å
83Q98.6Very high97.4Very high81 Ų8150.2 Ų50.238%0.37928%0.28SS..EExtended strand (participates in β ladder)trans-98.8114.2169.6-60.5-176.40.700108.2V73 V81 A95 Q96 Y98V73-Q83 HydrophobicContact CG2-CG 4.38Å; V81-Q83 HydrophobicContact CG1-CG 4.13Å; Q83-A95 CarbonylContact O-C 3.49Å; Q83-A95 WeakPolarHBondContact O-CA 3.43Å; Q83-Q96 PolarHBondContact N-O 3.18Å; Q83-Q96 PolarHBondContact O-N 2.99Å; Q83-Y98 HydrophobicContact CG-CE2 4.21Å
84G98.4Very high97.4Very high0 Ų051.8 Ų51.80%029%0.291CS..EExtended strand (participates in β ladder)trans-131.3157.9-171.900000113.3Q71 G72 Y86Q71-G84 WeakPolarHBondContact CA-O 3.31Å; G72-G84 PolarHBondContact N-O 3.39Å; G72-G84 PolarHBondContact O-N 3.11Å; G84-Y86 WeakPolarHBondContact O-CD2 3.4Å
85T98.6Very high97.4Very high24 Ų2449.5 Ų49.515%0.14728%0.283CS..EExtended strand (participates in β ladder)trans-94128166.5-50.90000108.7G70 Q71 L91 N92 P94G70-T85 CarbonylContact O-C 3.5Å; G70-T85 WeakPolarHBondContact O-CA 3.45Å; Q71-T85 PolarHBondContact NE2-OG1 2.55Å; T85-L91 CarbonylContact O-C 3.52Å; T85-L91 WeakPolarHBondContact O-CA 3.26Å; T85-N92 WeakPolarHBondContact CB-O 3.42Å; T85-N92 VanDerWaalsContact CG2-O 3.32Å; T85-N92 WeakPolarHBondContact CG2-O 3.41Å; T85-N92 CarbonylContact O-C 3.59Å; T85-N92 PolarHBondContact O-N 2.85Å; T85-P94 PolarHBondContact N-O 3.14Å; T85-P94 PolarHBondContact OG1-O 3.27Å
86Y98.3Very high97.4Very high13 Ų1350.5 Ų50.55%0.05129%0.285CS..EExtended strand (participates in β ladder)trans-114.6139.9-178-65.2-98.9000110.3L59 L68 G70 G84 E90 L91L59-Y86 HydrophobicContact CD1-CE2 4.46Å; L68-Y86 HydrophobicContact CD2-CD1 3.52Å; L68-Y86 HydrophobicContact CD2-CD2 3.66Å; L68-Y86 HydrophobicContact CD2-CE1 3.74Å; L68-Y86 HydrophobicContact CD2-CE2 3.91Å; L68-Y86 HydrophobicContact CD2-CG 3.46Å; L68-Y86 VanDerWaalsContact CD2-CG 3.46Å; L68-Y86 HydrophobicContact CG-CD1 4.17Å; L68-Y86 HydrophobicContact CG-CD2 4.18Å; L68-Y86 HydrophobicContact CG-CG 3.8Å; G70-Y86 PolarHBondContact N-O 3.21Å; G70-Y86 PolarHBondContact O-N 3.14Å; G84-Y86 WeakPolarHBondContact O-CD2 3.4Å; Y86-E90 CarbonylContact C-O 3.59Å; Y86-E90 VanDerWaalsContact CA-O 3.23Å; Y86-E90 WeakPolarHBondContact CA-O 3.48Å; Y86-L91 HydrophobicContact CD1-CD2 4.13Å; Y86-L91 HydrophobicContact CD1-CG 4.18Å; Y86-L91 HydrophobicContact CD2-CD2 4.24Å; Y86-L91 HydrophobicContact CE1-CD2 3.62Å; Y86-L91 HydrophobicContact CE1-CG 3.65Å; Y86-L91 HydrophobicContact CE2-CD2 3.72Å; Y86-L91 HydrophobicContact CG-CD2 4.43Å
87V98.1Very high97.5Very high65 Ų6548.6 Ų48.639%0.39428%0.278SS..EExtended strand (participates in β ladder)trans-132121.9170.9-179.20000106.4G89 E90 N92V87-G89 PolarHBondContact O-N 2.99Å; V87-E90 PolarHBondContact N-O 2.96Å; V87-E90 PolarHBondContact O-N 2.82Å; V87-N92 HydrophobicContact CB-CB 3.87Å; V87-N92 HydrophobicContact CG2-CB 3.77Å
88D96Very high97.6Very high114 Ų11444 Ų4461%0.6126%0.255SS*.THydrogen-bonded Turntrans53.438.4-179.8-58.8-26.6000113.6Q69 E90Q69-D88 PolarHBondContact NE2-OD1 3.23Å; D88-E90 VanDerWaalsContact C-N 3.29Å; D88-E90 PolarHBondContact O-N 2.99Å
89G94.6Very high97.7Very high37 Ų3739.8 Ų39.838%0.38123%0.232SC..THydrogen-bonded Turntrans85.3-9.4-179.200000115.3L68 V87L68-G89 PolarHBondContact O-N 3.36Å; V87-G89 PolarHBondContact O-N 2.99Å
90E96.9Very high97.8Very high82 Ų8242.2 Ų42.238%0.38324%0.241SC..EExtended strand (participates in β ladder)trans-105.8141.8-176.8-61.1-171.3142.400112.2Y86 V87 D88 N92 N113Y86-E90 CarbonylContact C-O 3.59Å; Y86-E90 VanDerWaalsContact CA-O 3.23Å; Y86-E90 WeakPolarHBondContact CA-O 3.48Å; V87-E90 PolarHBondContact N-O 2.96Å; V87-E90 PolarHBondContact O-N 2.82Å; D88-E90 VanDerWaalsContact C-N 3.29Å; D88-E90 PolarHBondContact O-N 2.99Å; E90-N92 VanDerWaalsContact CB-ND2 3.35Å; E90-N92 WeakPolarHBondContact CB-ND2 3.14Å; E90-N92 PolarHBondContact O-N 3.1Å; E90-N92 PolarHBondContact O-ND2 2.63Å; E90-N113 WeakPolarHBondContact CG-ND2 3.33Å
91L97.6Very high97.6Very high17 Ų1747.4 Ų47.49%0.08927%0.267CS..EExtended strand (participates in β ladder)trans-62.1110.3172.2-77.4166.5000110.3L82 T85 Y86 Y110 D112 N113L82-L91 HydrophobicContact CD2-CD1 3.75Å; L82-L91 HydrophobicContact CD2-CD2 4.42Å; T85-L91 CarbonylContact O-C 3.52Å; T85-L91 WeakPolarHBondContact O-CA 3.26Å; Y86-L91 HydrophobicContact CD1-CD2 4.13Å; Y86-L91 HydrophobicContact CD1-CG 4.18Å; Y86-L91 HydrophobicContact CD2-CD2 4.24Å; Y86-L91 HydrophobicContact CE1-CD2 3.62Å; Y86-L91 HydrophobicContact CE1-CG 3.65Å; Y86-L91 HydrophobicContact CE2-CD2 3.72Å; Y86-L91 HydrophobicContact CG-CD2 4.43Å; L91-Y110 HydrophobicContact CB-CD1 4.2Å; L91-Y110 HydrophobicContact CB-CG 4.06Å; L91-Y110 HydrophobicContact CD1-CD1 4.25Å; L91-Y110 HydrophobicContact CD1-CE1 4.37Å; L91-Y110 WeakPolarHBondContact O-CB 3.49Å; L91-D112 PolarHBondContact O-N 3Å; L91-N113 PolarHBondContact N-OD1 3.2Å; L91-N113 PolarHBondContact O-N 3.34Å; L91-N113 VanDerWaalsContact O-N 3.09Å
92N98.2Very high97.5Very high32 Ų3248.1 Ų48.117%0.17128%0.282CS..EExtended strand (participates in β ladder)trans-145.9102.5-174.8-86.9-66.5000109.4T85 V87 E90 K111 D112T85-N92 WeakPolarHBondContact CB-O 3.42Å; T85-N92 VanDerWaalsContact CG2-O 3.32Å; T85-N92 WeakPolarHBondContact CG2-O 3.41Å; T85-N92 CarbonylContact O-C 3.59Å; T85-N92 PolarHBondContact O-N 2.85Å; V87-N92 HydrophobicContact CB-CB 3.87Å; V87-N92 HydrophobicContact CG2-CB 3.77Å; E90-N92 VanDerWaalsContact CB-ND2 3.35Å; E90-N92 WeakPolarHBondContact CB-ND2 3.14Å; E90-N92 PolarHBondContact O-N 3.1Å; E90-N92 PolarHBondContact O-ND2 2.63Å; N92-K111 WeakPolarHBondContact OD1-CA 3.43Å; N92-D112 PolarHBondContact OD1-N 3.26Å
93G97.8Very high97.4Very high21 Ų2153.8 Ų53.822%0.21630%0.303CS..EExtended strand (participates in β ladder)trans118.2-164.6-177.700000113.5Q109 Y110G93-Q109 CarbonylContact O-C 3.55Å; G93-Q109 WeakPolarHBondContact O-CA 3.44Å; G93-Q109 WeakPolarHBondContact O-CB 3.5Å; G93-Y110 PolarHBondContact N-O 2.88Å; G93-Y110 PolarHBondContact O-N 3.48Å
94P98.2Very high97.4Very high87 Ų8752.7 Ų52.757%0.56530%0.299SS*.EExtended strand (participates in β ladder)trans-58.4141.1-175.3-24.934.3000113T85 G108T85-P94 PolarHBondContact N-O 3.14Å; T85-P94 PolarHBondContact OG1-O 3.27Å; P94-G108 WeakPolarHBondContact CA-O 3.39Å
95A98.4Very high97.4Very high3 Ų354.8 Ų54.83%0.02531%0.31CS..EExtended strand (participates in β ladder)trans-144.4151.5173.700000112.5L82 Q83 F106 G108 Y110L82-A95 HydrophobicContact CD1-CB 4.11Å; Q83-A95 CarbonylContact O-C 3.49Å; Q83-A95 WeakPolarHBondContact O-CA 3.43Å; A95-F106 HydrophobicContact CB-CE1 4.48Å; A95-G108 PolarHBondContact N-O 2.89Å; A95-G108 PolarHBondContact O-N 3.04Å; A95-Y110 HydrophobicContact CB-CD2 3.52Å; A95-Y110 HydrophobicContact CB-CE2 3.72Å
96Q98.7Very high97.4Very high64 Ų6453.7 Ų53.730%0.29930%0.303SS..EExtended strand (participates in β ladder)trans-135.4135.5176.1-69.9177.8-9.900109.4Q83 Y98 L104 F106 K107Q83-Q96 PolarHBondContact N-O 3.18Å; Q83-Q96 PolarHBondContact O-N 2.99Å; Q96-Y98 HydrophobicContact CB-CE2 3.83Å; Q96-Y98 PolarHBondContact OE1-OH 2.8Å; Q96-L104 HydrophobicContact CB-CD1 3.91Å; Q96-L104 HydrophobicContact CG-CD1 4.16Å; Q96-F106 WeakPolarHBondContact CA-O 3.46Å; Q96-K107 HydrophobicContact CG-CG 4.24Å
97E98.6Very high97.4Very high34 Ų3457.3 Ų57.316%0.15932%0.319CS..EExtended strand (participates in β ladder)trans-118.9140.6178.6-156.3-178.515900109.7Y76 V81 L82 I105 F106 R115Y76-E97 HydrophobicContact CE2-CG 4.43Å; V81-E97 CarbonylContact O-C 3.56Å; V81-E97 VanDerWaalsContact O-CA 3.29Å; V81-E97 WeakPolarHBondContact O-CA 3.33Å; L82-E97 HydrophobicContact CB-CG 4.46Å; L82-E97 HydrophobicContact CD1-CB 4.32Å; L82-E97 HydrophobicContact CD1-CG 4.45Å; E97-I105 HydrophobicContact CB-CG1 4.03Å; E97-I105 HydrophobicContact CG-CD1 4.14Å; E97-I105 HydrophobicContact CG-CG1 4.19Å; E97-I105 WeakPolarHBondContact O-CG1 3.43Å; E97-I105 PolarHBondContact O-N 2.75Å; E97-F106 HydrophobicContact CB-CB 3.72Å; E97-F106 HydrophobicContact CB-CD1 4.37Å; E97-F106 PolarHBondContact N-O 3.12Å; E97-F106 PolarHBondContact O-N 3.25Å; E97-R115 IonicContact OE2-NH2 3.21Å; E97-R115 PolarHBondContact OE2-NH2 3.12Å
98Y98.3Very high97.4Very high50 Ų5054.7 Ų54.720%0.19631%0.305CS..EExtended strand (participates in β ladder)trans-126.7140.7-177.2-58.5-94.3000110.4G80 V81 Q83 Q96 G102 R103 L104G80-Y98 WeakPolarHBondContact CA-O 3.47Å; V81-Y98 PolarHBondContact N-O 2.92Å; V81-Y98 PolarHBondContact O-N 3.44Å; Q83-Y98 HydrophobicContact CG-CE2 4.21Å; Q96-Y98 HydrophobicContact CB-CE2 3.83Å; Q96-Y98 PolarHBondContact OE1-OH 2.8Å; Y98-G102 WeakPolarHBondContact CD1-O 3.25Å; Y98-R103 CarbonylContact C-O 3.49Å; Y98-R103 WeakPolarHBondContact CA-O 3.32Å; Y98-L104 HydrophobicContact CD1-CB 4.23Å; Y98-L104 HydrophobicContact CD1-CD1 4.32Å; Y98-L104 HydrophobicContact CE1-CB 4.06Å; Y98-L104 HydrophobicContact CE1-CD1 3.83Å; Y98-L104 HydrophobicContact CE2-CD1 4.43Å
99D96.8Very high97.5Very high30 Ų3052.6 Ų52.616%0.1629%0.292CS..  trans-70.9178.1169.973.69.9000111.7D101 G102 R103 I105D99-D101 PolarHBondContact O-N 3.09Å; D99-D101 WeakPolarHBondContact OD1-CA 3.28Å; D99-D101 WeakPolarHBondContact OD1-CB 3.32Å; D99-D101 PolarHBondContact OD1-N 2.91Å; D99-G102 PolarHBondContact O-N 2.92Å; D99-G102 PolarHBondContact OD1-N 3.29Å; D99-R103 PolarHBondContact N-O 2.96Å; D99-R103 WeakPolarHBondContact OD1-CB 3.27Å; D99-R103 PolarHBondContact OD1-N 2.85Å; D99-R103 WeakPolarHBondContact OD2-CB 3.33Å; D99-R103 IonicContact OD2-NH1 3.75Å; D99-R103 PolarHBondContact OD2-NH1 3.07Å; D99-I105 HydrophobicContact CB-CG2 3.92Å
100T96.5Very high97.6Very high87 Ų8752.2 Ų52.253%0.53428%0.279SS..THydrogen-bonded Turntrans-66-18.8-17957.10000113.9D78 G102D78-T100 WeakPolarHBondContact O-CG2 3.29Å; T100-G102 VanDerWaalsContact C-N 3.33Å
101D95.1Very high97.7Very high113 Ų11353.3 Ų53.360%0.60428%0.282SS*.THydrogen-bonded Turntrans-89.9-0.9173.6-71.4-32.7000112D99 R103D99-D101 PolarHBondContact O-N 3.09Å; D99-D101 WeakPolarHBondContact OD1-CA 3.28Å; D99-D101 WeakPolarHBondContact OD1-CB 3.32Å; D99-D101 PolarHBondContact OD1-N 2.91Å; D101-R103 HydrophobicContact CB-CG 4.32Å; D101-R103 IonicContact OD2-CZ 2.69Å; D101-R103 IonicContact OD2-NH1 2.75Å; D101-R103 PolarHBondContact OD2-NH1 2.77Å; D101-R103 IonicContact OD2-NH2 2.84Å; D101-R103 PolarHBondContact OD2-NH2 3.48Å
102G95.6Very high97.7Very high50 Ų5056.6 Ų56.652%0.51530%0.3SS..  trans7817.7-177.300000114.2Y98 D99 T100Y98-G102 WeakPolarHBondContact CD1-O 3.25Å; D99-G102 PolarHBondContact O-N 2.92Å; D99-G102 PolarHBondContact OD1-N 3.29Å; T100-G102 VanDerWaalsContact C-N 3.33Å
103R96.5Very high97.7Very high126 Ų12658.8 Ų58.848%0.47531%0.312SS..  trans-79.4135.2173.1-53.4-171.7-176.689.66.5109.9Y98 D99 D101 I105Y98-R103 CarbonylContact C-O 3.49Å; Y98-R103 WeakPolarHBondContact CA-O 3.32Å; D99-R103 PolarHBondContact N-O 2.96Å; D99-R103 WeakPolarHBondContact OD1-CB 3.27Å; D99-R103 PolarHBondContact OD1-N 2.85Å; D99-R103 WeakPolarHBondContact OD2-CB 3.33Å; D99-R103 IonicContact OD2-NH1 3.75Å; D99-R103 PolarHBondContact OD2-NH1 3.07Å; D101-R103 HydrophobicContact CB-CG 4.32Å; D101-R103 IonicContact OD2-CZ 2.69Å; D101-R103 IonicContact OD2-NH1 2.75Å; D101-R103 PolarHBondContact OD2-NH1 2.77Å; D101-R103 IonicContact OD2-NH2 2.84Å; D101-R103 PolarHBondContact OD2-NH2 3.48Å; R103-I105 PolarHBondContact O-N 3.19Å
104L97.9Very high97.7Very high57 Ų5761.2 Ų61.230%0.29832%0.319SS..EExtended strand (participates in β ladder)trans-65.8117.7174.4-177.272.8000109.4Q96 Y98 F106 K107 Y122Q96-L104 HydrophobicContact CB-CD1 3.91Å; Q96-L104 HydrophobicContact CG-CD1 4.16Å; Y98-L104 HydrophobicContact CD1-CB 4.23Å; Y98-L104 HydrophobicContact CD1-CD1 4.32Å; Y98-L104 HydrophobicContact CE1-CB 4.06Å; Y98-L104 HydrophobicContact CE1-CD1 3.83Å; Y98-L104 HydrophobicContact CE2-CD1 4.43Å; L104-F106 VanDerWaalsContact CD1-O 3.25Å; L104-F106 WeakPolarHBondContact CD1-O 3.37Å; L104-K107 HydrophobicContact CD2-CB 4.35Å; L104-Y122 HydrophobicContact CD2-CD2 4.16Å; L104-Y122 HydrophobicContact CD2-CE2 3.76Å; L104-Y122 HydrophobicContact CG-CD2 4.11Å; L104-Y122 HydrophobicContact CG-CE2 4.17Å; L104-Y122 WeakPolarHBondContact O-CB 3.44Å
105I98.2Very high97.7Very high45 Ų4560.1 Ų60.123%0.23130%0.304CS..EExtended strand (participates in β ladder)trans-109.8-19.4178.758.6171.7000112.6E97 D99 R103 I121 Y122E97-I105 HydrophobicContact CB-CG1 4.03Å; E97-I105 HydrophobicContact CG-CD1 4.14Å; E97-I105 HydrophobicContact CG-CG1 4.19Å; E97-I105 WeakPolarHBondContact O-CG1 3.43Å; E97-I105 PolarHBondContact O-N 2.75Å; D99-I105 HydrophobicContact CB-CG2 3.92Å; R103-I105 PolarHBondContact O-N 3.19Å; I105-I121 CarbonylContact O-C 3.52Å; I105-I121 WeakPolarHBondContact O-CA 3.44Å; I105-Y122 PolarHBondContact O-N 3.45Å
106F98.6Very high97.7Very high1 Ų164.6 Ų64.60%0.00432%0.324CS..EExtended strand (participates in β ladder)trans-145142.7174.7170.9-90.5000111.7A95 Q96 E97 L104 Y110 R115 C119 W120 I121A95-F106 HydrophobicContact CB-CE1 4.48Å; Q96-F106 WeakPolarHBondContact CA-O 3.46Å; E97-F106 HydrophobicContact CB-CB 3.72Å; E97-F106 HydrophobicContact CB-CD1 4.37Å; E97-F106 PolarHBondContact N-O 3.12Å; E97-F106 PolarHBondContact O-N 3.25Å; L104-F106 VanDerWaalsContact CD1-O 3.25Å; L104-F106 WeakPolarHBondContact CD1-O 3.37Å; F106-Y110 HydrophobicContact CE1-CD2 4.43Å; F106-Y110 AromaticContact CE1-CE2 3.62Å; F106-Y110 HydrophobicContact CE1-CE2 3.62Å; F106-Y110 AromaticContact CZ-CE2 3.98Å; F106-Y110 HydrophobicContact CZ-CE2 3.98Å; F106-R115 VanDerWaalsContact CE2-CD 3.49Å; F106-R115 HydrophobicContact CE2-CG 4.02Å; F106-R115 VanDerWaalsContact CE2-NE 3.33Å; F106-R115 HydrophobicContact CZ-CG 3.85Å; F106-C119 HydrophobicContact CE2-CB 3.72Å; F106-C119 HydrophobicContact CZ-CB 4.18Å; F106-W120 CarbonylContact C-O 3.59Å; F106-W120 VanDerWaalsContact CA-O 3.3Å; F106-W120 WeakPolarHBondContact CA-O 3.33Å; F106-W120 WeakPolarHBondContact CD2-O 3.16Å; F106-I121 HydrophobicContact CD2-CG1 4.16Å
107K98.5Very high97.6Very high89 Ų8962.3 Ų62.339%0.38732%0.317SS..EExtended strand (participates in β ladder)trans-143.7123.2170179.8-179.9176.2-177.80110Q96 L104 W120 Y122Q96-K107 HydrophobicContact CG-CG 4.24Å; L104-K107 HydrophobicContact CD2-CB 4.35Å; K107-W120 HydrophobicContact CB-CB 4.42Å; K107-W120 PolarHBondContact N-O 2.84Å; K107-W120 PolarHBondContact O-N 2.69Å; K107-Y122 HydrophobicContact CB-CE2 4.03Å
108G97.9Very high97.6Very high10 Ų1062.3 Ų62.310%0.10332%0.32CS..EExtended strand (participates in β ladder)trans-173.5-152.4179.700000111.8P94 A95P94-G108 WeakPolarHBondContact CA-O 3.39Å; A95-G108 PolarHBondContact N-O 2.89Å; A95-G108 PolarHBondContact O-N 3.04Å
109Q97.7Very high97.6Very high70 Ų7060 Ų6033%0.32731%0.31SS..EExtended strand (participates in β ladder)trans-132.5159168.454.9-85.8-64.300110.6G93 H116 V118G93-Q109 CarbonylContact O-C 3.55Å; G93-Q109 WeakPolarHBondContact O-CA 3.44Å; G93-Q109 WeakPolarHBondContact O-CB 3.5Å; Q109-H116 VanDerWaalsContact CG-O 3.29Å; Q109-H116 WeakPolarHBondContact CG-O 3.33Å; Q109-H116 PolarHBondContact NE2-O 3.33Å; Q109-H116 PolarHBondContact O-N 2.89Å; Q109-V118 PolarHBondContact NE2-O 2.96Å
110Y98.5Very high97.7Very high28 Ų2859.6 Ų59.611%0.1131%0.307CS..EExtended strand (participates in β ladder)trans-112.4155.2173.7-78.1-104.3000110.3L91 G93 A95 F106 N113 I114 R115L91-Y110 HydrophobicContact CB-CD1 4.2Å; L91-Y110 HydrophobicContact CB-CG 4.06Å; L91-Y110 HydrophobicContact CD1-CD1 4.25Å; L91-Y110 HydrophobicContact CD1-CE1 4.37Å; L91-Y110 WeakPolarHBondContact O-CB 3.49Å; G93-Y110 PolarHBondContact N-O 2.88Å; G93-Y110 PolarHBondContact O-N 3.48Å; A95-Y110 HydrophobicContact CB-CD2 3.52Å; A95-Y110 HydrophobicContact CB-CE2 3.72Å; F106-Y110 HydrophobicContact CE1-CD2 4.43Å; F106-Y110 AromaticContact CE1-CE2 3.62Å; F106-Y110 HydrophobicContact CE1-CE2 3.62Å; F106-Y110 AromaticContact CZ-CE2 3.98Å; F106-Y110 HydrophobicContact CZ-CE2 3.98Å; Y110-N113 WeakPolarHBondContact CD1-O 3.28Å; Y110-I114 CarbonylContact C-O 3.58Å; Y110-I114 VanDerWaalsContact CA-O 3.22Å; Y110-I114 WeakPolarHBondContact CA-O 3.15Å; Y110-I114 VanDerWaalsContact CD1-C 3.48Å; Y110-R115 HydrophobicContact CD1-CG 4.37Å; Y110-R115 HydrophobicContact CE1-CG 3.69Å; Y110-R115 HydrophobicContact CE2-CG 4.05Å; Y110-R115 VanDerWaalsContact CZ-CG 3.49Å; Y110-R115 PolarHBondContact OH-NE 2.98Å
111K98.3Very high97.8Very high105 Ų10557.1 Ų57.146%0.45729%0.29SS..EExtended strand (participates in β ladder)trans-141.1125.1167.1-175.7-172.4172.1-165.90107.4N92 N113 I114 H116N92-K111 WeakPolarHBondContact OD1-CA 3.43Å; K111-N113 VanDerWaalsContact C-N 3.25Å; K111-N113 PolarHBondContact O-N 2.8Å; K111-I114 PolarHBondContact N-O 2.92Å; K111-I114 PolarHBondContact O-N 2.9Å; K111-H116 HydrophobicContact CB-CB 3.82Å
112D97.1Very high98Very high86 Ų8654.5 Ų54.546%0.4627%0.272SS..THydrogen-bonded Turntrans52.643.9179.6-46.5-37.8000111.9L91 N92 I114L91-D112 PolarHBondContact O-N 3Å; N92-D112 PolarHBondContact OD1-N 3.26Å; D112-I114 PolarHBondContact O-N 3.25Å
113N97.7Very high98.1Very high78 Ų7855.1 Ų55.142%0.41726%0.259SS..THydrogen-bonded Turntrans65.46.4-175-56.6-61.9000116.8E90 L91 Y110 K111E90-N113 WeakPolarHBondContact CG-ND2 3.33Å; L91-N113 PolarHBondContact N-OD1 3.2Å; L91-N113 PolarHBondContact O-N 3.34Å; L91-N113 VanDerWaalsContact O-N 3.09Å; Y110-N113 WeakPolarHBondContact CD1-O 3.28Å; K111-N113 VanDerWaalsContact C-N 3.25Å; K111-N113 PolarHBondContact O-N 2.8Å
114I98.1Very high98.1Very high72 Ų7253.8 Ų53.837%0.36927%0.266SS..EExtended strand (participates in β ladder)trans-107.6138.5177-56.7173.8000109.8Y110 K111 D112 H116Y110-I114 CarbonylContact C-O 3.58Å; Y110-I114 VanDerWaalsContact CA-O 3.22Å; Y110-I114 WeakPolarHBondContact CA-O 3.15Å; Y110-I114 VanDerWaalsContact CD1-C 3.48Å; K111-I114 PolarHBondContact N-O 2.92Å; K111-I114 PolarHBondContact O-N 2.9Å; D112-I114 PolarHBondContact O-N 3.25Å; I114-H116 PolarHBondContact O-N 3Å
115R98.3Very high98Very high65 Ų6551.4 Ų51.425%0.24525%0.254CS..EExtended strand (participates in β ladder)trans-56.9137.6173.4-68.9176.1173.9176.61109.1E97 F106 Y110 V133 G137E97-R115 IonicContact OE2-NH2 3.21Å; E97-R115 PolarHBondContact OE2-NH2 3.12Å; F106-R115 VanDerWaalsContact CE2-CD 3.49Å; F106-R115 HydrophobicContact CE2-CG 4.02Å; F106-R115 VanDerWaalsContact CE2-NE 3.33Å; F106-R115 HydrophobicContact CZ-CG 3.85Å; Y110-R115 HydrophobicContact CD1-CG 4.37Å; Y110-R115 HydrophobicContact CE1-CG 3.69Å; Y110-R115 HydrophobicContact CE2-CG 4.05Å; Y110-R115 VanDerWaalsContact CZ-CG 3.49Å; Y110-R115 PolarHBondContact OH-NE 2.98Å; R115-V133 HydrophobicContact CB-CG2 4.24Å; R115-V133 VanDerWaalsContact O-CG2 3.23Å; R115-V133 WeakPolarHBondContact O-CG2 3.29Å; R115-G137 WeakPolarHBondContact O-CA 3.36Å
116H98Very high98Very high97 Ų9751.1 Ų51.145%0.44926%0.262SS..EExtended strand (participates in β ladder)trans-141.2146.9-171-176.2-92.9000112.2Q109 K111 I114Q109-H116 VanDerWaalsContact CG-O 3.29Å; Q109-H116 WeakPolarHBondContact CG-O 3.33Å; Q109-H116 PolarHBondContact NE2-O 3.33Å; Q109-H116 PolarHBondContact O-N 2.89Å; K111-H116 HydrophobicContact CB-CB 3.82Å; I114-H116 PolarHBondContact O-N 3Å
117G97.7Very high98Very high15 Ų1551.1 Ų51.116%0.15526%0.262CS..EExtended strand (participates in β ladder)trans66.3-148.2177.800000112.8C119 E132 V133G117-C119 PolarHBondContact O-N 3.05Å; G117-E132 WeakPolarHBondContact O-CA 3.26Å; G117-V133 PolarHBondContact O-N 2.87Å
118V98.4Very high98Very high35 Ų3547.1 Ų47.121%0.21225%0.246CC..EExtended strand (participates in β ladder)trans-80.1121.8180178.50000110.6Q109 V130 G131 E132 R179Q109-V118 PolarHBondContact NE2-O 2.96Å; V118-V130 HydrophobicContact CG1-CG2 3.98Å; V118-G131 WeakPolarHBondContact CA-O 3.18Å; V118-E132 HydrophobicContact CG2-CB 4.45Å; V118-R179 HydrophobicContact CB-CG 4.23Å; V118-R179 HydrophobicContact CG2-CG 3.96Å
119C98.6Very high98Very high0 Ų046.9 Ų46.90%024%0.242CC..EExtended strand (participates in β ladder)trans-122.4152.9179.2-67.70000110.7F106 G117 V130 G131 V133 M139F106-C119 HydrophobicContact CE2-CB 3.72Å; F106-C119 HydrophobicContact CZ-CB 4.18Å; G117-C119 PolarHBondContact O-N 3.05Å; C119-V130 WeakPolarHBondContact O-CA 3.36Å; C119-V130 WeakPolarHBondContact O-CG2 3.3Å; C119-G131 PolarHBondContact N-O 3.39Å; C119-G131 PolarHBondContact O-N 2.86Å; C119-V133 HydrophobicContact CB-CG1 3.95Å; C119-M139 HydrophobicContact CB-CE 3.91Å; C119-M139 WeakPolarHBondContact O-CE 3.47Å
120W98.8Very high98.1Very high23 Ų2343.6 Ų43.69%0.08723%0.227CC..EExtended strand (participates in β ladder)trans-118.6133.8172.9-66.975.4000109.3F106 K107 Y122 L129 V130 V147 L172 T175 G178 P180F106-W120 CarbonylContact C-O 3.59Å; F106-W120 VanDerWaalsContact CA-O 3.3Å; F106-W120 WeakPolarHBondContact CA-O 3.33Å; F106-W120 WeakPolarHBondContact CD2-O 3.16Å; K107-W120 HydrophobicContact CB-CB 4.42Å; K107-W120 PolarHBondContact N-O 2.84Å; K107-W120 PolarHBondContact O-N 2.69Å; W120-Y122 HydrophobicContact CB-CD2 4.37Å; W120-Y122 HydrophobicContact CB-CE1 4.47Å; W120-Y122 HydrophobicContact CB-CE2 3.56Å; W120-Y122 HydrophobicContact CE3-CE1 4.07Å; W120-Y122 HydrophobicContact CG-CE2 4.46Å; W120-L129 CarbonylContact C-O 3.54Å; W120-L129 WeakPolarHBondContact CA-O 3.41Å; W120-V130 HydrophobicContact CD2-CB 3.75Å; W120-V130 HydrophobicContact CD2-CG2 3.55Å; W120-V130 HydrophobicContact CE3-CB 3.7Å; W120-V130 HydrophobicContact CE3-CG1 4.26Å; W120-V130 HydrophobicContact CE3-CG2 4.01Å; W120-V130 HydrophobicContact CG-CB 4.33Å; W120-V130 HydrophobicContact CG-CG2 3.97Å; W120-V130 HydrophobicContact CH2-CB 4.15Å; W120-V130 HydrophobicContact CH2-CG1 4.02Å; W120-V130 HydrophobicContact CH2-CG2 4.08Å; W120-V130 HydrophobicContact CZ2-CB 4.21Å; W120-V130 HydrophobicContact CZ2-CG1 4.41Å; W120-V130 HydrophobicContact CZ2-CG2 3.64Å; W120-V130 HydrophobicContact CZ3-CB 3.9Å; W120-V130 HydrophobicContact CZ3-CG1 3.94Å; W120-V130 HydrophobicContact CZ3-CG2 4.25Å; W120-V147 HydrophobicContact CZ3-CG2 4.47Å; W120-L172 HydrophobicContact CH2-CD2 4.11Å; W120-T175 HydrophobicContact CH2-CG2 4.18Å; W120-T175 HydrophobicContact CZ2-CG2 3.97Å; W120-G178 PolarHBondContact NE1-O 3.47Å; W120-P180 HydrophobicContact CH2-CB 4.17Å; W120-P180 HydrophobicContact CZ2-CB 3.99Å; W120-P180 HydrophobicContact CZ2-CG 4.24Å
121I98.6Very high98.1Very high35 Ų3542.4 Ų42.418%0.17922%0.223CC..EExtended strand (participates in β ladder)trans-118123.8170.4-61.1169.5000106.7I105 F106 S128 L129 M139I105-I121 CarbonylContact O-C 3.52Å; I105-I121 WeakPolarHBondContact O-CA 3.44Å; F106-I121 HydrophobicContact CD2-CG1 4.16Å; I121-S128 CarbonylContact O-C 3.52Å; I121-S128 WeakPolarHBondContact O-CA 3.46Å; I121-S128 WeakPolarHBondContact O-CB 3.35Å; I121-L129 HydrophobicContact CB-CB 4.33Å; I121-L129 PolarHBondContact N-O 2.86Å; I121-L129 PolarHBondContact O-N 2.81Å; I121-M139 HydrophobicContact CD1-CE 3.64Å; I121-M139 HydrophobicContact CD1-CG 3.77Å; I121-M139 HydrophobicContact CG1-CE 3.77Å
122Y98.4Very high98.1Very high58 Ų5844.1 Ų44.123%0.22723%0.233CC..EExtended strand (participates in β ladder)trans-108.1133.2-176.9-59.1-86000110L104 I105 K107 W120L104-Y122 HydrophobicContact CD2-CD2 4.16Å; L104-Y122 HydrophobicContact CD2-CE2 3.76Å; L104-Y122 HydrophobicContact CG-CD2 4.11Å; L104-Y122 HydrophobicContact CG-CE2 4.17Å; L104-Y122 WeakPolarHBondContact O-CB 3.44Å; I105-Y122 PolarHBondContact O-N 3.45Å; K107-Y122 HydrophobicContact CB-CE2 4.03Å; W120-Y122 HydrophobicContact CB-CD2 4.37Å; W120-Y122 HydrophobicContact CB-CE1 4.47Å; W120-Y122 HydrophobicContact CB-CE2 3.56Å; W120-Y122 HydrophobicContact CE3-CE1 4.07Å; W120-Y122 HydrophobicContact CG-CE2 4.46Å
123Y98Very high98.1Very high63 Ų6340.8 Ų40.825%0.24722%0.215CC..  trans-92.7150.2174.8-62.2-65.7000110.7D125 G126 G127 L129 Y146 V309Y123-D125 PolarHBondContact O-N 2.99Å; Y123-G126 PolarHBondContact O-N 2.91Å; Y123-G127 PolarHBondContact N-O 2.8Å; Y123-L129 HydrophobicContact CE2-CD1 4.47Å; Y123-L129 HydrophobicContact CE2-CG 4.11Å; Y123-L129 WeakPolarHBondContact OH-CD1 3.11Å; Y123-Y146 HydrophobicContact CD2-CE2 4.15Å; Y123-Y146 HydrophobicContact CE2-CD2 4.36Å; Y123-Y146 HydrophobicContact CE2-CE2 4.05Å; Y123-V309 HydrophobicContact CD1-CB 4.18Å; Y123-V309 HydrophobicContact CD1-CG1 4.29Å; Y123-V309 HydrophobicContact CD1-CG2 4.3Å; Y123-V309 HydrophobicContact CE1-CB 4.46Å; Y123-V309 HydrophobicContact CE1-CG1 4.06Å; Y123-V309 HydrophobicContact CG-CB 4.26Å
124P96.2Very high98.2Very high97 Ų9738.9 Ų38.963%0.6321%0.205SC*.THydrogen-bonded Turntrans-57.1-25.2178.1-26.635.2000114.2G126P124-G126 VanDerWaalsContact C-N 3.27Å; P124-G126 PolarHBondContact O-N 2.62Å
125D96.8Very high98.1Very high8 Ų843.6 Ų43.64%0.04323%0.226CC..THydrogen-bonded Turntrans-75.8-10.8179.258.964.7000114.7Y123 G127 F308 V309 R320Y123-D125 PolarHBondContact O-N 2.99Å; D125-G127 PolarHBondContact OD1-N 3.48Å; D125-F308 HydrophobicContact CB-CD2 3.55Å; D125-F308 HydrophobicContact CB-CE2 3.89Å; D125-F308 HydrophobicContact CB-CG 4.27Å; D125-F308 WeakPolarHBondContact OD1-CE2 3.16Å; D125-V309 PolarHBondContact OD2-N 3.11Å; D125-R320 PolarHBondContact O-NH2 2.96Å
126G97.3Very high98.1Very high39 Ų3945.5 Ų45.540%0.40224%0.241SC..SBendtrans102.9-12.5-17900000114.3Y123 P124Y123-G126 PolarHBondContact O-N 2.91Å; P124-G126 VanDerWaalsContact C-N 3.27Å; P124-G126 PolarHBondContact O-N 2.62Å
127G98.5Very high98.1Very high0 Ų041.2 Ų41.20%022%0.223CC..  trans-68161.6170.200000112.3Y123 D125 V147Y123-G127 PolarHBondContact N-O 2.8Å; D125-G127 PolarHBondContact OD1-N 3.48Å; G127-V147 CarbonylContact C-O 3.54Å; G127-V147 WeakPolarHBondContact CA-O 3.36Å
128S98.8Very high98.1Very high6 Ų644.1 Ų44.14%0.04223%0.233CC..EExtended strand (participates in β ladder)trans-147.9153.1175.555.50000113.3I121 Y146 V147I121-S128 CarbonylContact O-C 3.52Å; I121-S128 WeakPolarHBondContact O-CA 3.46Å; I121-S128 WeakPolarHBondContact O-CB 3.35Å; S128-Y146 CarbonylContact O-C 3.49Å; S128-Y146 WeakPolarHBondContact O-CA 3.47Å; S128-V147 PolarHBondContact N-O 3.18Å; S128-V147 PolarHBondContact O-N 2.87Å
129L98.7Very high98.1Very high4 Ų442.8 Ų42.82%0.02122%0.224CC..EExtended strand (participates in β ladder)trans-102.6138.2164.8-77.1175.8000109.8W120 I121 Y123 A145 Y146 F159W120-L129 CarbonylContact C-O 3.54Å; W120-L129 WeakPolarHBondContact CA-O 3.41Å; I121-L129 HydrophobicContact CB-CB 4.33Å; I121-L129 PolarHBondContact N-O 2.86Å; I121-L129 PolarHBondContact O-N 2.81Å; Y123-L129 HydrophobicContact CE2-CD1 4.47Å; Y123-L129 HydrophobicContact CE2-CG 4.11Å; Y123-L129 WeakPolarHBondContact OH-CD1 3.11Å; L129-A145 CarbonylContact C-O 3.6Å; L129-A145 WeakPolarHBondContact CA-O 3.46Å; L129-Y146 HydrophobicContact CD2-CD2 4.24Å; L129-F159 HydrophobicContact CD2-CD1 4.06Å; L129-F159 HydrophobicContact CD2-CE1 3.66Å; L129-F159 HydrophobicContact CD2-CZ 4.41Å
130V98.8Very high98.1Very high1 Ų144.7 Ų44.71%0.00624%0.236CC..EExtended strand (participates in β ladder)trans-142.4138.1176.1610000111.5V118 C119 W120 I144 A145 V147 P180 F182V118-V130 HydrophobicContact CG1-CG2 3.98Å; C119-V130 WeakPolarHBondContact O-CA 3.36Å; C119-V130 WeakPolarHBondContact O-CG2 3.3Å; W120-V130 HydrophobicContact CD2-CB 3.75Å; W120-V130 HydrophobicContact CD2-CG2 3.55Å; W120-V130 HydrophobicContact CE3-CB 3.7Å; W120-V130 HydrophobicContact CE3-CG1 4.26Å; W120-V130 HydrophobicContact CE3-CG2 4.01Å; W120-V130 HydrophobicContact CG-CB 4.33Å; W120-V130 HydrophobicContact CG-CG2 3.97Å; W120-V130 HydrophobicContact CH2-CB 4.15Å; W120-V130 HydrophobicContact CH2-CG1 4.02Å; W120-V130 HydrophobicContact CH2-CG2 4.08Å; W120-V130 HydrophobicContact CZ2-CB 4.21Å; W120-V130 HydrophobicContact CZ2-CG1 4.41Å; W120-V130 HydrophobicContact CZ2-CG2 3.64Å; W120-V130 HydrophobicContact CZ3-CB 3.9Å; W120-V130 HydrophobicContact CZ3-CG1 3.94Å; W120-V130 HydrophobicContact CZ3-CG2 4.25Å; V130-I144 WeakPolarHBondContact O-CA 3.26Å; V130-A145 HydrophobicContact CG1-CB 3.97Å; V130-A145 PolarHBondContact N-O 2.89Å; V130-A145 PolarHBondContact O-N 2.94Å; V130-V147 HydrophobicContact CG1-CG2 3.99Å; V130-P180 HydrophobicContact CB-CG 4.47Å; V130-P180 HydrophobicContact CG1-CB 4.46Å; V130-P180 HydrophobicContact CG1-CG 3.97Å; V130-P180 HydrophobicContact CG2-CG 3.62Å; V130-F182 HydrophobicContact CG1-CE2 4.18Å; V130-F182 HydrophobicContact CG1-CZ 3.77Å
131G98.4Very high98.1Very high4 Ų444.7 Ų44.74%0.04124%0.243CC..EExtended strand (participates in β ladder)trans-179.5169.4178.100000112.4V118 C119V118-G131 WeakPolarHBondContact CA-O 3.18Å; C119-G131 PolarHBondContact N-O 3.39Å; C119-G131 PolarHBondContact O-N 2.86Å
132E98.4Very high98.1Very high141 Ų14148.8 Ų48.866%0.65926%0.262SS*.EExtended strand (participates in β ladder)trans-74.7119.1162-171172.1-168.200108G117 V118G117-E132 WeakPolarHBondContact O-CA 3.26Å; V118-E132 HydrophobicContact CG2-CB 4.45Å
133V98.5Very high98.1Very high15 Ų1553.2 Ų53.29%0.09128%0.282CS..  trans-74.1157.6179.9-62.10000111.4R115 G117 C119 E138 M139R115-V133 HydrophobicContact CB-CG2 4.24Å; R115-V133 VanDerWaalsContact O-CG2 3.23Å; R115-V133 WeakPolarHBondContact O-CG2 3.29Å; G117-V133 PolarHBondContact O-N 2.87Å; C119-V133 HydrophobicContact CB-CG1 3.95Å; V133-E138 VanDerWaalsContact CA-O 3.26Å; V133-E138 WeakPolarHBondContact CA-O 3.48Å; V133-E138 WeakPolarHBondContact CB-O 3.31Å; V133-M139 HydrophobicContact CG1-CE 4.18Å; V133-M139 HydrophobicContact CG1-SD 3.98Å
134N98.3Very high98.1Very high38 Ų3850.3 Ų50.320%0.20327%0.271CS..  trans-76.1-174.3175.771.6-2.4000112.1D136 G137 E138N134-D136 PolarHBondContact O-N 2.81Å; N134-D136 PolarHBondContact OD1-N 3.01Å; N134-D136 VanDerWaalsContact OD1-N 3.12Å; N134-G137 PolarHBondContact O-N 3.07Å; N134-G137 PolarHBondContact OD1-N 2.98Å; N134-G137 VanDerWaalsContact OD1-N 3.07Å; N134-E138 PolarHBondContact N-O 2.78Å; N134-E138 PolarHBondContact ND2-OE2 2.99Å; N134-E138 WeakPolarHBondContact OD1-CA 3.24Å; N134-E138 WeakPolarHBondContact OD1-CB 3.42Å; N134-E138 PolarHBondContact OD1-N 3.4Å; N134-E138 PolarHBondContact OD1-O 3.23Å
135E97.4Very high98.2Very high172 Ų17245.7 Ų45.780%0.80424%0.241SC*.THydrogen-bonded Turntrans-63.7-22.1179.662.3-170163.300114.3
136D97.6Very high98.3Very high104 Ų10445.4 Ų45.456%0.55624%0.239SC*.THydrogen-bonded Turntrans-93.50.5176.4-59.3-51.7000112.4N134 E138N134-D136 PolarHBondContact O-N 2.81Å; N134-D136 PolarHBondContact OD1-N 3.01Å; N134-D136 VanDerWaalsContact OD1-N 3.12Å; D136-E138 HydrophobicContact CB-CG 4.1Å
137G97.8Very high98.4Very high8 Ų843.6 Ų43.68%0.08222%0.22CC..SBendtrans80.214.5179.700000114.9R115 N134R115-G137 WeakPolarHBondContact O-CA 3.36Å; N134-G137 PolarHBondContact O-N 3.07Å; N134-G137 PolarHBondContact OD1-N 2.98Å; N134-G137 VanDerWaalsContact OD1-N 3.07Å
138E98.2Very high98.4Very high75 Ų7543.6 Ų43.635%0.3522%0.22SC..SBendtrans-90.9155.3-178.8-53.1168.9158.900111.7V133 N134 D136 T140V133-E138 VanDerWaalsContact CA-O 3.26Å; V133-E138 WeakPolarHBondContact CA-O 3.48Å; V133-E138 WeakPolarHBondContact CB-O 3.31Å; N134-E138 PolarHBondContact N-O 2.78Å; N134-E138 PolarHBondContact ND2-OE2 2.99Å; N134-E138 WeakPolarHBondContact OD1-CA 3.24Å; N134-E138 WeakPolarHBondContact OD1-CB 3.42Å; N134-E138 PolarHBondContact OD1-N 3.4Å; N134-E138 PolarHBondContact OD1-O 3.23Å; D136-E138 HydrophobicContact CB-CG 4.1Å; E138-T140 PolarHBondContact O-N 2.84Å
139M98.4Very high98.4Very high8 Ų844.7 Ų44.74%0.03923%0.227CC..SBendtrans-7764.5173.8-70.9-67.1-177.800111.2C119 I121 V133 I144 D161 G162C119-M139 HydrophobicContact CB-CE 3.91Å; C119-M139 WeakPolarHBondContact O-CE 3.47Å; I121-M139 HydrophobicContact CD1-CE 3.64Å; I121-M139 HydrophobicContact CD1-CG 3.77Å; I121-M139 HydrophobicContact CG1-CE 3.77Å; V133-M139 HydrophobicContact CG1-CE 4.18Å; V133-M139 HydrophobicContact CG1-SD 3.98Å; M139-I144 HydrophobicContact CB-CD1 4.06Å; M139-I144 VanDerWaalsContact O-CD1 3.25Å; M139-I144 WeakPolarHBondContact O-CD1 3.46Å; M139-I144 HydrophobicContact SD-CD1 4.46Å; M139-I144 HydrophobicContact SD-CG2 4.48Å; M139-D161 PolarHBondContact O-N 2.79Å; M139-G162 PolarHBondContact O-N 2.99Å
140T98.7Very high98.4Very high39 Ų3946.5 Ų46.524%0.23924%0.237CC..  trans-118.9115.8-179.7-61.80000110.9E138 I144 F159 I160 D161E138-T140 PolarHBondContact O-N 2.84Å; T140-I144 VanDerWaalsContact N-CD1 3.3Å; T140-F159 WeakPolarHBondContact CA-O 3.46Å; T140-I160 HydrophobicContact CG2-CG1 4.43Å; T140-I160 HydrophobicContact CG2-CG2 4.42Å; T140-D161 PolarHBondContact OG1-N 2.72Å
141G98.3Very high98.4Very high24 Ų2453.5 Ų53.525%0.24727%0.27CS..EExtended strand (participates in β ladder)trans170.5171.7-179.700000114.7K143 K158 F159G141-K143 VanDerWaalsContact C-N 3.34Å; G141-K158 WeakPolarHBondContact O-CA 3.45Å; G141-F159 PolarHBondContact N-O 2.91Å; G141-F159 PolarHBondContact O-N 3.07Å
142E98.4Very high98.4Very high121 Ų12160.3 Ų60.357%0.56529%0.294SS*.EExtended strand (participates in β ladder)trans-86.1-4.1-179.4-61.8-66.715700113.5G157 K158E142-G157 CarbonylContact C-O 3.54Å; E142-G157 CarbonylContact O-C 3.54Å; E142-K158 WeakPolarHBondContact OE1-CD 3.44Å; E142-K158 WeakPolarHBondContact OE1-CE 3.25Å; E142-K158 IonicContact OE1-NZ 2.72Å; E142-K158 PolarHBondContact OE1-NZ 3.33Å
143K98.3Very high98.4Very high151 Ų15154 Ų5466%0.65727%0.265SS*.EExtended strand (participates in β ladder)trans-133.246-173.4-67.4-171.2178.1177.90111.8G141 Y156 G157G141-K143 VanDerWaalsContact C-N 3.34Å; K143-Y156 VanDerWaalsContact C-CE2 3.5Å; K143-Y156 HydrophobicContact CB-CE2 4.02Å; K143-Y156 WeakPolarHBondContact CB-OH 3.37Å; K143-Y156 VanDerWaalsContact CG-OH 3.26Å; K143-Y156 WeakPolarHBondContact CG-OH 3.36Å; K143-G157 PolarHBondContact N-O 2.92Å
144I98.8Very high98.4Very high1 Ų153.3 Ų53.31%0.00526%0.261CS..EExtended strand (participates in β ladder)trans-106.8148.4176.5-58.2-167.9000108.4V130 M139 T140 Y156 G157 F159V130-I144 WeakPolarHBondContact O-CA 3.26Å; M139-I144 HydrophobicContact CB-CD1 4.06Å; M139-I144 VanDerWaalsContact O-CD1 3.25Å; M139-I144 WeakPolarHBondContact O-CD1 3.46Å; M139-I144 HydrophobicContact SD-CD1 4.46Å; M139-I144 HydrophobicContact SD-CG2 4.48Å; T140-I144 VanDerWaalsContact N-CD1 3.3Å; I144-Y156 WeakPolarHBondContact O-CA 3.43Å; I144-Y156 WeakPolarHBondContact O-CD2 3.26Å; I144-G157 PolarHBondContact N-O 2.75Å; I144-G157 PolarHBondContact O-N 2.62Å; I144-G157 VanDerWaalsContact O-O 3.11Å; I144-F159 HydrophobicContact CB-CB 3.84Å; I144-F159 HydrophobicContact CB-CD2 3.64Å; I144-F159 HydrophobicContact CB-CE2 4.45Å; I144-F159 HydrophobicContact CB-CG 3.86Å; I144-F159 HydrophobicContact CD1-CB 4.15Å; I144-F159 HydrophobicContact CG1-CB 4.44Å; I144-F159 HydrophobicContact CG2-CB 3.84Å; I144-F159 HydrophobicContact CG2-CD1 4.14Å; I144-F159 HydrophobicContact CG2-CD2 3.79Å; I144-F159 HydrophobicContact CG2-CE2 4.41Å; I144-F159 HydrophobicContact CG2-CG 3.66Å; I144-F159 WeakPolarHBondContact O-CE2 3.4Å
145A98.8Very high98.4Very high0 Ų051.5 Ų51.50%025%0.251CS..EExtended strand (participates in β ladder)trans-127.6141.5177.500000111.4L129 V130 V147 L155 Y156 F182L129-A145 CarbonylContact C-O 3.6Å; L129-A145 WeakPolarHBondContact CA-O 3.46Å; V130-A145 HydrophobicContact CG1-CB 3.97Å; V130-A145 PolarHBondContact N-O 2.89Å; V130-A145 PolarHBondContact O-N 2.94Å; A145-V147 HydrophobicContact CB-CG2 4.42Å; A145-L155 VanDerWaalsContact CA-O 3.28Å; A145-L155 WeakPolarHBondContact CA-O 3.3Å; A145-Y156 HydrophobicContact CB-CD2 3.99Å; A145-F182 HydrophobicContact CB-CD2 4.34Å; A145-F182 HydrophobicContact CB-CE1 3.94Å; A145-F182 HydrophobicContact CB-CE2 3.51Å; A145-F182 HydrophobicContact CB-CZ 3.29Å
146Y98.9Very high98.5Very high2 Ų245.8 Ų45.81%0.00822%0.223CC..EExtended strand (participates in β ladder)trans-89.4132.3150.2178.2-88.7000108.9Y123 S128 L129 Y148 A154 L155 F308 V309 P311Y123-Y146 HydrophobicContact CD2-CE2 4.15Å; Y123-Y146 HydrophobicContact CE2-CD2 4.36Å; Y123-Y146 HydrophobicContact CE2-CE2 4.05Å; S128-Y146 CarbonylContact O-C 3.49Å; S128-Y146 WeakPolarHBondContact O-CA 3.47Å; L129-Y146 HydrophobicContact CD2-CD2 4.24Å; Y146-Y148 HydrophobicContact CD1-CD2 4.01Å; Y146-Y148 HydrophobicContact CD1-CE2 4.12Å; Y146-Y148 HydrophobicContact CD1-CG 4.32Å; Y146-Y148 AromaticContact CE1-CD1 3.82Å; Y146-Y148 HydrophobicContact CE1-CD1 3.82Å; Y146-Y148 AromaticContact CE1-CD2 3.89Å; Y146-Y148 HydrophobicContact CE1-CD2 3.89Å; Y146-Y148 HydrophobicContact CE1-CE1 4.07Å; Y146-Y148 HydrophobicContact CE1-CE2 4.14Å; Y146-Y148 AromaticContact CE1-CG 3.74Å; Y146-Y148 HydrophobicContact CE1-CG 3.74Å; Y146-A154 CarbonylContact O-C 3.5Å; Y146-A154 WeakPolarHBondContact O-CA 3.19Å; Y146-A154 WeakPolarHBondContact O-CB 3.23Å; Y146-L155 PolarHBondContact N-O 3.04Å; Y146-L155 PolarHBondContact O-N 2.87Å; Y146-F308 WeakPolarHBondContact OH-CE1 3.15Å; Y146-F308 WeakPolarHBondContact OH-CZ 3.4Å; Y146-V309 PolarHBondContact OH-O 3.18Å; Y146-P311 HydrophobicContact CD1-CB 4.11Å; Y146-P311 HydrophobicContact CD1-CG 3.46Å; Y146-P311 VanDerWaalsContact CD1-CG 3.46Å; Y146-P311 HydrophobicContact CD2-CB 3.82Å; Y146-P311 HydrophobicContact CD2-CG 3.96Å; Y146-P311 HydrophobicContact CE1-CG 3.73Å; Y146-P311 HydrophobicContact CE2-CB 4.38Å; Y146-P311 HydrophobicContact CE2-CG 4.21Å; Y146-P311 HydrophobicContact CG-CB 3.65Å; Y146-P311 HydrophobicContact CG-CG 3.56Å; Y146-P311 VanDerWaalsContact CZ-CD 3.47Å
147V98.9Very high98.5Very high1 Ų141.4 Ų41.41%0.00620%0.202CC..EExtended strand (participates in β ladder)trans-113.2126.3174.3-173.60000108W120 G127 S128 V130 A145 A154 L172 F182W120-V147 HydrophobicContact CZ3-CG2 4.47Å; G127-V147 CarbonylContact C-O 3.54Å; G127-V147 WeakPolarHBondContact CA-O 3.36Å; S128-V147 PolarHBondContact N-O 3.18Å; S128-V147 PolarHBondContact O-N 2.87Å; V130-V147 HydrophobicContact CG1-CG2 3.99Å; A145-V147 HydrophobicContact CB-CG2 4.42Å; V147-A154 HydrophobicContact CG2-CB 4.28Å; V147-L172 HydrophobicContact CG1-CD2 4.34Å; V147-F182 HydrophobicContact CG2-CE1 3.98Å; V147-F182 HydrophobicContact CG2-CZ 3.95Å
148Y98.9Very high98.6Very high0 Ų044.3 Ų44.30%021%0.213CC..  trans-70.5168.1178.9-76.9-93.6000111.9Y146 D150 E151 T153 L155 D209 Y211 F244 H310Y146-Y148 HydrophobicContact CD1-CD2 4.01Å; Y146-Y148 HydrophobicContact CD1-CE2 4.12Å; Y146-Y148 HydrophobicContact CD1-CG 4.32Å; Y146-Y148 AromaticContact CE1-CD1 3.82Å; Y146-Y148 HydrophobicContact CE1-CD1 3.82Å; Y146-Y148 AromaticContact CE1-CD2 3.89Å; Y146-Y148 HydrophobicContact CE1-CD2 3.89Å; Y146-Y148 HydrophobicContact CE1-CE1 4.07Å; Y146-Y148 HydrophobicContact CE1-CE2 4.14Å; Y146-Y148 AromaticContact CE1-CG 3.74Å; Y146-Y148 HydrophobicContact CE1-CG 3.74Å; Y148-D150 PolarHBondContact O-N 3.27Å; Y148-E151 PolarHBondContact O-N 2.93Å; Y148-T153 HydrophobicContact CD2-CG2 3.7Å; Y148-T153 WeakPolarHBondContact CD2-O 3.37Å; Y148-T153 HydrophobicContact CE2-CG2 4.07Å; Y148-T153 HydrophobicContact CG-CG2 4.41Å; Y148-T153 PolarHBondContact N-O 3.07Å; Y148-L155 HydrophobicContact CE2-CD1 4.24Å; Y148-L155 HydrophobicContact CE2-CD2 4.47Å; Y148-L155 HydrophobicContact CE2-CG 3.94Å; Y148-D209 PolarHBondContact OH-OD2 3.07Å; Y148-Y211 VanDerWaalsContact CB-CD2 3.4Å; Y148-Y211 VanDerWaalsContact CD1-CB 3.41Å; Y148-Y211 HydrophobicContact CD1-CD1 4.15Å; Y148-Y211 AromaticContact CD1-CD2 3.77Å; Y148-Y211 HydrophobicContact CD1-CD2 3.77Å; Y148-Y211 AromaticContact CD1-CG 3.52Å; Y148-Y211 HydrophobicContact CD1-CG 3.52Å; Y148-Y211 HydrophobicContact CE1-CG 4.07Å; Y148-Y211 AromaticContact CG-CD2 3.7Å; Y148-Y211 HydrophobicContact CG-CD2 3.7Å; Y148-Y211 AromaticContact CG-CG 3.89Å; Y148-Y211 HydrophobicContact CG-CG 3.89Å; Y148-F244 HydrophobicContact CD1-CE2 4.44Å; Y148-F244 AromaticContact CD1-CZ 3.95Å; Y148-F244 HydrophobicContact CD1-CZ 3.95Å; Y148-F244 AromaticContact CE1-CE2 3.88Å; Y148-F244 HydrophobicContact CE1-CE2 3.88Å; Y148-F244 AromaticContact CE1-CZ 3.77Å; Y148-F244 HydrophobicContact CE1-CZ 3.77Å; Y148-H310 AromaticContact CE1-NE2 3.72Å
149P98.7Very high98.6Very high30 Ų3040.9 Ų40.920%0.19520%0.196CC..THydrogen-bonded Turntrans-60.9-6.6-177.1-24.833.3000116.8E151 V241 F308P149-E151 VanDerWaalsContact C-N 3.25Å; P149-V241 HydrophobicContact CB-CG2 4.34Å; P149-V241 HydrophobicContact CG-CB 4.33Å; P149-V241 HydrophobicContact CG-CG2 4.03Å; P149-F308 HydrophobicContact CG-CE2 3.71Å; P149-F308 HydrophobicContact CG-CZ 4.06Å
150D98.4Very high98.6Very high42 Ų4244.5 Ų44.523%0.22522%0.215CC..THydrogen-bonded Turntrans-85.91.7173.165.1-1.4000113.7Y148 R152 T153 Y211 R215Y148-D150 PolarHBondContact O-N 3.27Å; D150-R152 PolarHBondContact O-N 2.89Å; D150-R152 PolarHBondContact OD1-N 2.93Å; D150-T153 PolarHBondContact OD1-N 3.5Å; D150-T153 WeakPolarHBondContact OD2-CB 3.33Å; D150-T153 PolarHBondContact OD2-N 3.29Å; D150-T153 PolarHBondContact OD2-OG1 2.96Å; D150-Y211 HydrophobicContact CB-CE2 3.89Å; D150-R215 VanDerWaalsContact CG-NH2 3.31Å; D150-R215 IonicContact OD2-CZ 3.51Å; D150-R215 IonicContact OD2-NH1 3.42Å; D150-R215 IonicContact OD2-NH2 3.7Å; D150-R215 PolarHBondContact OD2-NH2 2.79Å
151E98.3Very high98.6Very high148 Ų14848 Ų4869%0.69223%0.232SC*.SBendtrans54.224.7-176.9-56.4-174157.100112.9Y148 P149Y148-E151 PolarHBondContact O-N 2.93Å; P149-E151 VanDerWaalsContact C-N 3.25Å
152R98.2Very high98.5Very high147 Ų14747.9 Ų47.956%0.55523%0.231SC*.SBendtrans-137.3-55-171.7-175.4-178179.797.45.2112.1D150 T171 L172D150-R152 PolarHBondContact O-N 2.89Å; D150-R152 PolarHBondContact OD1-N 2.93Å; R152-T171 HydrophobicContact CG-CG2 3.82Å; R152-T171 CarbonylContact O-C 3.57Å; R152-T171 WeakPolarHBondContact O-CA 3.44Å; R152-L172 PolarHBondContact O-N 2.85Å
153T98.6Very high98.5Very high8 Ų846.5 Ų46.55%0.04923%0.225CC..EExtended strand (participates in β ladder)trans-71.3131.1179.2-54.60000108.3Y148 D150 L169Y148-T153 HydrophobicContact CD2-CG2 3.7Å; Y148-T153 WeakPolarHBondContact CD2-O 3.37Å; Y148-T153 HydrophobicContact CE2-CG2 4.07Å; Y148-T153 HydrophobicContact CG-CG2 4.41Å; Y148-T153 PolarHBondContact N-O 3.07Å; D150-T153 PolarHBondContact OD1-N 3.5Å; D150-T153 WeakPolarHBondContact OD2-CB 3.33Å; D150-T153 PolarHBondContact OD2-N 3.29Å; D150-T153 PolarHBondContact OD2-OG1 2.96Å; T153-L169 HydrophobicContact CG2-CD1 3.98Å
154A98.7Very high98.6Very high0 Ų039.4 Ų39.40%019%0.194CC..EExtended strand (participates in β ladder)trans-139.5151.6-177.100000113Y146 V147 A170 F182Y146-A154 CarbonylContact O-C 3.5Å; Y146-A154 WeakPolarHBondContact O-CA 3.19Å; Y146-A154 WeakPolarHBondContact O-CB 3.23Å; V147-A154 HydrophobicContact CG2-CB 4.28Å; A154-A170 HydrophobicContact CB-CB 4.32Å; A154-A170 PolarHBondContact N-O 2.8Å; A154-A170 PolarHBondContact O-N 2.81Å; A154-F182 HydrophobicContact CB-CD1 3.87Å; A154-F182 HydrophobicContact CB-CE1 3.59Å
155L98.8Very high98.6Very high0 Ų042.6 Ų42.60%021%0.21CC..EExtended strand (participates in β ladder)trans-110.6103.4166.4-58.6-179.7000107.9A145 Y146 Y148 M164 K168 L169 Y191 P210 P311A145-L155 VanDerWaalsContact CA-O 3.28Å; A145-L155 WeakPolarHBondContact CA-O 3.3Å; Y146-L155 PolarHBondContact N-O 3.04Å; Y146-L155 PolarHBondContact O-N 2.87Å; Y148-L155 HydrophobicContact CE2-CD1 4.24Å; Y148-L155 HydrophobicContact CE2-CD2 4.47Å; Y148-L155 HydrophobicContact CE2-CG 3.94Å; L155-M164 HydrophobicContact CB-SD 3.67Å; L155-M164 HydrophobicContact CD1-CE 3.66Å; L155-M164 HydrophobicContact CD1-SD 3.57Å; L155-M164 VanDerWaalsContact CD1-SD 3.57Å; L155-M164 HydrophobicContact CG-SD 4.26Å; L155-K168 CarbonylContact C-O 3.54Å; L155-K168 WeakPolarHBondContact CA-O 3.32Å; L155-L169 HydrophobicContact CD2-CD1 4.31Å; L155-Y191 HydrophobicContact CD1-CG 4.27Å; L155-Y191 HydrophobicContact CD2-CD2 3.58Å; L155-Y191 HydrophobicContact CD2-CE2 3.99Å; L155-Y191 HydrophobicContact CD2-CG 4.04Å; L155-P210 HydrophobicContact CD2-CG 4.2Å; L155-P311 HydrophobicContact CD1-CB 4.5Å; L155-P311 HydrophobicContact CD1-CG 3.81Å
156Y98.6Very high98.5Very high53 Ų5346.4 Ų46.421%0.20823%0.228CC..EExtended strand (participates in β ladder)trans-108.3129.4-172.3178.1-119.8000111.5K143 I144 A145 K168 F182 L184K143-Y156 VanDerWaalsContact C-CE2 3.5Å; K143-Y156 HydrophobicContact CB-CE2 4.02Å; K143-Y156 WeakPolarHBondContact CB-OH 3.37Å; K143-Y156 VanDerWaalsContact CG-OH 3.26Å; K143-Y156 WeakPolarHBondContact CG-OH 3.36Å; I144-Y156 WeakPolarHBondContact O-CA 3.43Å; I144-Y156 WeakPolarHBondContact O-CD2 3.26Å; A145-Y156 HydrophobicContact CB-CD2 3.99Å; Y156-K168 PolarHBondContact N-O 3.2Å; Y156-K168 PolarHBondContact O-N 3.23Å; Y156-F182 HydrophobicContact CD1-CB 4.37Å; Y156-F182 AromaticContact CD2-CD2 3.77Å; Y156-F182 HydrophobicContact CD2-CD2 3.77Å; Y156-F182 HydrophobicContact CD2-CE2 4.18Å; Y156-F182 HydrophobicContact CD2-CG 4.34Å; Y156-F182 AromaticContact CE2-CD2 3.92Å; Y156-F182 HydrophobicContact CE2-CD2 3.92Å; Y156-F182 HydrophobicContact CE2-CE2 4.42Å; Y156-F182 HydrophobicContact CG-CB 4.34Å; Y156-F182 HydrophobicContact CG-CD2 4.22Å; Y156-F182 HydrophobicContact CG-CG 4.35Å; Y156-L184 HydrophobicContact CD1-CD2 3.98Å; Y156-L184 HydrophobicContact CD1-CG 4.49Å
157G98.4Very high98.5Very high12 Ų1246.3 Ų46.312%0.12423%0.228CC..EExtended strand (participates in β ladder)trans158.9-132.2174.900000112.9E142 K143 I144 E166E142-G157 CarbonylContact C-O 3.54Å; E142-G157 CarbonylContact O-C 3.54Å; K143-G157 PolarHBondContact N-O 2.92Å; I144-G157 PolarHBondContact N-O 2.75Å; I144-G157 PolarHBondContact O-N 2.62Å; I144-G157 VanDerWaalsContact O-O 3.11Å; G157-E166 CarbonylContact C-O 3.45Å; G157-E166 VanDerWaalsContact CA-O 3.31Å; G157-E166 WeakPolarHBondContact CA-O 3.36Å
158K98.8Very high98.5Very high69 Ų6950.3 Ų50.330%0.325%0.245SC..EExtended strand (participates in β ladder)trans-87.3124.2-171.8-172.3-178.5-176.6125.80112.2G141 E142 I165 E166G141-K158 WeakPolarHBondContact O-CA 3.45Å; E142-K158 WeakPolarHBondContact OE1-CD 3.44Å; E142-K158 WeakPolarHBondContact OE1-CE 3.25Å; E142-K158 IonicContact OE1-NZ 2.72Å; E142-K158 PolarHBondContact OE1-NZ 3.33Å; K158-I165 HydrophobicContact CB-CB 4.37Å; K158-I165 HydrophobicContact CD-CB 4.15Å; K158-I165 HydrophobicContact CD-CG2 4.03Å; K158-I165 HydrophobicContact CG-CB 4.09Å; K158-I165 PolarHBondContact O-N 2.95Å; K158-E166 HydrophobicContact CB-CB 4.05Å; K158-E166 PolarHBondContact N-O 3.43Å; K158-E166 PolarHBondContact O-N 2.97Å
159F98.9Very high98.5Very high2 Ų252.1 Ų52.11%0.00925%0.254CS..EExtended strand (participates in β ladder)trans-129151172.8-70.5-115.3000110.4L129 T140 G141 I144 G162 E163 M164L129-F159 HydrophobicContact CD2-CD1 4.06Å; L129-F159 HydrophobicContact CD2-CE1 3.66Å; L129-F159 HydrophobicContact CD2-CZ 4.41Å; T140-F159 WeakPolarHBondContact CA-O 3.46Å; G141-F159 PolarHBondContact N-O 2.91Å; G141-F159 PolarHBondContact O-N 3.07Å; I144-F159 HydrophobicContact CB-CB 3.84Å; I144-F159 HydrophobicContact CB-CD2 3.64Å; I144-F159 HydrophobicContact CB-CE2 4.45Å; I144-F159 HydrophobicContact CB-CG 3.86Å; I144-F159 HydrophobicContact CD1-CB 4.15Å; I144-F159 HydrophobicContact CG1-CB 4.44Å; I144-F159 HydrophobicContact CG2-CB 3.84Å; I144-F159 HydrophobicContact CG2-CD1 4.14Å; I144-F159 HydrophobicContact CG2-CD2 3.79Å; I144-F159 HydrophobicContact CG2-CE2 4.41Å; I144-F159 HydrophobicContact CG2-CG 3.66Å; I144-F159 WeakPolarHBondContact O-CE2 3.4Å; F159-G162 WeakPolarHBondContact CD1-O 3.25Å; F159-E163 CarbonylContact C-O 3.4Å; F159-E163 WeakPolarHBondContact CA-O 3.31Å; F159-M164 HydrophobicContact CD1-CB 3.95Å; F159-M164 HydrophobicContact CE1-CB 3.45Å; F159-M164 VanDerWaalsContact CE1-CB 3.45Å; F159-M164 HydrophobicContact CE1-CG 3.88Å; F159-M164 HydrophobicContact CE2-CB 4.38Å; F159-M164 HydrophobicContact CE2-CG 3.94Å; F159-M164 HydrophobicContact CZ-CB 3.69Å; F159-M164 HydrophobicContact CZ-CG 3.54Å; F159-M164 HydrophobicContact CZ-SD 3.89Å
160I98.8Very high98.4Very high85 Ų8550.7 Ų50.744%0.43625%0.245SC..EExtended strand (participates in β ladder)trans-131.8120.4172.2-62.1175.7000106.9T140 G162 E163 I165T140-I160 HydrophobicContact CG2-CG1 4.43Å; T140-I160 HydrophobicContact CG2-CG2 4.42Å; I160-G162 PolarHBondContact O-N 3.04Å; I160-E163 PolarHBondContact N-O 2.95Å; I160-E163 WeakPolarHBondContact O-CB 3.43Å; I160-E163 PolarHBondContact O-N 2.98Å; I160-I165 HydrophobicContact CB-CD1 4.45Å; I160-I165 HydrophobicContact CB-CG1 4.19Å; I160-I165 HydrophobicContact CD1-CD1 4.32Å; I160-I165 HydrophobicContact CD1-CG1 3.9Å; I160-I165 HydrophobicContact CG1-CD1 4.46Å; I160-I165 HydrophobicContact CG1-CG1 3.81Å
161D97.6Very high98.4Very high112 Ų11249.7 Ų49.760%0.59924%0.241SC*.THydrogen-bonded Turntrans48.441.2-175.8-165.825.1000113M139 T140 E163M139-D161 PolarHBondContact O-N 2.79Å; T140-D161 PolarHBondContact OG1-N 2.72Å; D161-E163 PolarHBondContact O-N 3.12Å
162G97.6Very high98.4Very high22 Ų2243.6 Ų43.623%0.22721%0.213CC..THydrogen-bonded Turntrans76-5.6-177.600000115.5M139 F159 I160M139-G162 PolarHBondContact O-N 2.99Å; F159-G162 WeakPolarHBondContact CD1-O 3.25Å; I160-G162 PolarHBondContact O-N 3.04Å
163E98.7Very high98.4Very high92 Ų9241.6 Ų41.643%0.4321%0.211SC..EExtended strand (participates in β ladder)trans-80.5128.7172.4-168.3177.9112.600110.9F159 I160 D161 I165 F193F159-E163 CarbonylContact C-O 3.4Å; F159-E163 WeakPolarHBondContact CA-O 3.31Å; I160-E163 PolarHBondContact N-O 2.95Å; I160-E163 WeakPolarHBondContact O-CB 3.43Å; I160-E163 PolarHBondContact O-N 2.98Å; D161-E163 PolarHBondContact O-N 3.12Å; E163-I165 PolarHBondContact O-N 3.12Å; E163-F193 HydrophobicContact CG-CB 3.48Å; E163-F193 VanDerWaalsContact CG-CB 3.48Å; E163-F193 HydrophobicContact CG-CD1 3.73Å; E163-F193 HydrophobicContact CG-CD2 4.34Å; E163-F193 HydrophobicContact CG-CG 3.61Å; E163-F193 WeakPolarHBondContact OE2-CD1 3.34Å
164M98.8Very high98.4Very high2 Ų243.5 Ų43.51%0.0123%0.225CC..EExtended strand (participates in β ladder)trans-75.1112.2-178.7-173.6171.459.300111.4L155 F159 H192 F193 P311 R312L155-M164 HydrophobicContact CB-SD 3.67Å; L155-M164 HydrophobicContact CD1-CE 3.66Å; L155-M164 HydrophobicContact CD1-SD 3.57Å; L155-M164 VanDerWaalsContact CD1-SD 3.57Å; L155-M164 HydrophobicContact CG-SD 4.26Å; F159-M164 HydrophobicContact CD1-CB 3.95Å; F159-M164 HydrophobicContact CE1-CB 3.45Å; F159-M164 VanDerWaalsContact CE1-CB 3.45Å; F159-M164 HydrophobicContact CE1-CG 3.88Å; F159-M164 HydrophobicContact CE2-CB 4.38Å; F159-M164 HydrophobicContact CE2-CG 3.94Å; F159-M164 HydrophobicContact CZ-CB 3.69Å; F159-M164 HydrophobicContact CZ-CG 3.54Å; F159-M164 HydrophobicContact CZ-SD 3.89Å; M164-H192 CarbonylContact O-C 3.59Å; M164-H192 WeakPolarHBondContact O-CA 3.35Å; M164-F193 PolarHBondContact O-N 2.8Å; M164-P311 HydrophobicContact CE-CB 4Å; M164-P311 HydrophobicContact CE-CG 4.41Å; M164-P311 HydrophobicContact SD-CB 4.29Å; M164-R312 HydrophobicContact CE-CB 4.21Å
165I98.6Very high98.2Very high67 Ų6747.5 Ų47.534%0.34425%0.249SC..EExtended strand (participates in β ladder)trans-92.1-43.4177.3-52.8-55000111.3K158 I160 E163 H192K158-I165 HydrophobicContact CB-CB 4.37Å; K158-I165 HydrophobicContact CD-CB 4.15Å; K158-I165 HydrophobicContact CD-CG2 4.03Å; K158-I165 HydrophobicContact CG-CB 4.09Å; K158-I165 PolarHBondContact O-N 2.95Å; I160-I165 HydrophobicContact CB-CD1 4.45Å; I160-I165 HydrophobicContact CB-CG1 4.19Å; I160-I165 HydrophobicContact CD1-CD1 4.32Å; I160-I165 HydrophobicContact CD1-CG1 3.9Å; I160-I165 HydrophobicContact CG1-CD1 4.46Å; I160-I165 HydrophobicContact CG1-CG1 3.81Å; E163-I165 PolarHBondContact O-N 3.12Å; I165-H192 WeakPolarHBondContact O-CB 3.36Å
166E98.4Very high98Very high80 Ų8053 Ų5337%0.37428%0.275SS..EExtended strand (participates in β ladder)trans-14890.5177.1-168.9-172.6129.900110.1G157 K158 K168 V190G157-E166 CarbonylContact C-O 3.45Å; G157-E166 VanDerWaalsContact CA-O 3.31Å; G157-E166 WeakPolarHBondContact CA-O 3.36Å; K158-E166 HydrophobicContact CB-CB 4.05Å; K158-E166 PolarHBondContact N-O 3.43Å; K158-E166 PolarHBondContact O-N 2.97Å; E166-K168 WeakPolarHBondContact OE1-CE 3.44Å; E166-K168 IonicContact OE1-NZ 2.72Å; E166-K168 PolarHBondContact OE1-NZ 2.98Å; E166-V190 HydrophobicContact CB-CG1 4.44Å; E166-V190 HydrophobicContact CG-CG1 3.49Å; E166-V190 VanDerWaalsContact CG-CG1 3.49Å; E166-V190 HydrophobicContact CG-CG2 4.49Å
167G98.4Very high97.7Very high0 Ų058.8 Ų58.80%030%0.304CS..EExtended strand (participates in β ladder)trans-97126.9174.900000111.8V190 Y191G167-V190 WeakPolarHBondContact O-CA 3.4Å; G167-Y191 PolarHBondContact N-O 2.72Å; G167-Y191 PolarHBondContact O-N 2.83Å
168K98.4Very high97.2Very high85 Ų8559.7 Ų59.737%0.3731%0.313SS..EExtended strand (participates in β ladder)trans-103.2141.5171.3-70.4171.5-177.2144.10109.6L155 Y156 E166 A170 L184 V190L155-K168 CarbonylContact C-O 3.54Å; L155-K168 WeakPolarHBondContact CA-O 3.32Å; Y156-K168 PolarHBondContact N-O 3.2Å; Y156-K168 PolarHBondContact O-N 3.23Å; E166-K168 WeakPolarHBondContact OE1-CE 3.44Å; E166-K168 IonicContact OE1-NZ 2.72Å; E166-K168 PolarHBondContact OE1-NZ 2.98Å; K168-A170 PolarHBondContact O-N 2.75Å; K168-L184 HydrophobicContact CB-CD2 3.77Å; K168-V190 HydrophobicContact CG-CG2 4.23Å
169L98.3Very high97Very high38 Ų3862.3 Ų62.320%0.19932%0.321CS..EExtended strand (participates in β ladder)trans-61.5129.5178.3-177.259.6000110.6T153 L155 L185 Y191 P210T153-L169 HydrophobicContact CG2-CD1 3.98Å; L155-L169 HydrophobicContact CD2-CD1 4.31Å; L169-L185 HydrophobicContact CD1-CD1 4.23Å; L169-L185 HydrophobicContact CD2-CB 4.44Å; L169-L185 HydrophobicContact CD2-CD1 3.96Å; L169-L185 HydrophobicContact CG-CB 4.26Å; L169-L185 HydrophobicContact CG-CD1 3.58Å; L169-L185 PolarHBondContact O-N 2.96Å; L169-Y191 HydrophobicContact CB-CE2 4.32Å; L169-P210 HydrophobicContact CD1-CB 3.59Å; L169-P210 HydrophobicContact CD1-CG 3.69Å; L169-P210 HydrophobicContact CD2-CB 3.75Å; L169-P210 HydrophobicContact CG-CB 4.26Å
170A98.3Very high97Very high0 Ų063.5 Ų63.50%033%0.329CS..EExtended strand (participates in β ladder)trans-142164.6-177.500000111A154 K168 F182 E183 L184A154-A170 HydrophobicContact CB-CB 4.32Å; A154-A170 PolarHBondContact N-O 2.8Å; A154-A170 PolarHBondContact O-N 2.81Å; K168-A170 PolarHBondContact O-N 2.75Å; A170-F182 HydrophobicContact CB-CB 4.25Å; A170-F182 HydrophobicContact CB-CD1 4.47Å; A170-E183 CarbonylContact C-O 3.5Å; A170-E183 VanDerWaalsContact CA-O 3.22Å; A170-E183 WeakPolarHBondContact CA-O 3.48Å; A170-E183 WeakPolarHBondContact CB-O 3.16Å; A170-L184 HydrophobicContact CB-CD2 4.13Å
171T98.3Very high96.9Very high22 Ų2263.3 Ų63.314%0.13533%0.326CS..EExtended strand (participates in β ladder)trans-113.7130.6168.9-60.40000109.5R152 M173 F182 E183 L185R152-T171 HydrophobicContact CG-CG2 3.82Å; R152-T171 CarbonylContact O-C 3.57Å; R152-T171 WeakPolarHBondContact O-CA 3.44Å; T171-M173 HydrophobicContact CG2-SD 3.65Å; T171-M173 PolarHBondContact O-N 2.81Å; T171-F182 WeakPolarHBondContact O-CA 3.45Å; T171-E183 PolarHBondContact N-O 2.98Å; T171-E183 PolarHBondContact O-N 3.47Å; T171-L185 WeakPolarHBondContact OG1-CD1 3.29Å
172L98.3Very high97Very high20 Ų2060 Ų6011%0.10531%0.306CS..EExtended strand (participates in β ladder)trans-72.8111.4166.3-179.254.8000108.9W120 V147 R152 S174 T175 P180 F182W120-L172 HydrophobicContact CH2-CD2 4.11Å; V147-L172 HydrophobicContact CG1-CD2 4.34Å; R152-L172 PolarHBondContact O-N 2.85Å; L172-S174 WeakPolarHBondContact CD1-O 3.32Å; L172-T175 HydrophobicContact CD1-CG2 4.28Å; L172-T175 HydrophobicContact CD2-CG2 4.29Å; L172-P180 HydrophobicContact CD1-CB 3.52Å; L172-F182 HydrophobicContact CB-CD1 4.04Å; L172-F182 HydrophobicContact CB-CE1 3.78Å; L172-F182 HydrophobicContact CD1-CD1 4.1Å; L172-F182 HydrophobicContact CD1-CE1 3.76Å; L172-F182 HydrophobicContact CD1-CZ 4.11Å; L172-F182 HydrophobicContact CG-CE1 4.24Å
173M98Very high97Very high105 Ų10564.5 Ų64.552%0.51732%0.321SS..EExtended strand (participates in β ladder)trans-90.2-40.4-174.2-63.8-58.7-74.400112.4T171 H181 E183T171-M173 HydrophobicContact CG2-SD 3.65Å; T171-M173 PolarHBondContact O-N 2.81Å; M173-H181 PolarHBondContact N-O 2.92Å; M173-E183 HydrophobicContact CG-CB 3.74Å; M173-E183 HydrophobicContact SD-CB 4.25Å
174S96.9Very high96.9Very high48 Ų4864.5 Ų64.534%0.33632%0.324SS..EExtended strand (participates in β ladder)trans-159.4162.8179.663.90000111.2L172 H181L172-S174 WeakPolarHBondContact CD1-O 3.32Å; S174-H181 PolarHBondContact O-N 2.84Å
175T96Very high96.6Very high84 Ų8467.8 Ų67.852%0.51534%0.341SS..EExtended strand (participates in β ladder)trans-122.6121.8167.751.70000108.6W120 L172 R179W120-T175 HydrophobicContact CH2-CG2 4.18Å; W120-T175 HydrophobicContact CZ2-CG2 3.97Å; L172-T175 HydrophobicContact CD1-CG2 4.28Å; L172-T175 HydrophobicContact CD2-CG2 4.29Å; T175-R179 WeakPolarHBondContact CA-O 3.24Å
176E94.4Very high96.2Very high116 Ų11670.8 Ų70.854%0.54237%0.365SS..EExtended strand (participates in β ladder)trans-115.3117177.4-59.4-174.9173.600108.5G178 R179 H181E176-G178 PolarHBondContact O-N 3.49Å; E176-G178 VanDerWaalsContact O-N 3.12Å; E176-R179 PolarHBondContact N-O 2.99Å; E176-R179 WeakPolarHBondContact O-CB 3.1Å; E176-R179 PolarHBondContact O-N 3.2Å; E176-H181 IonicContact OE2-CE1 2.77Å
177E90.9Very high95.5Very high173 Ų17369.7 Ų69.781%0.80838%0.375SS*.THydrogen-bonded Turntrans5235.7-177.5-58.5176.5179.900113R179E177-R179 VanDerWaalsContact C-N 3.31Å; E177-R179 PolarHBondContact O-N 3.12Å; E177-R179 IonicContact OE2-CZ 2.78Å; E177-R179 IonicContact OE2-NH2 3.33Å; E177-R179 PolarHBondContact OE2-NH2 3.39Å
178G88.9Confident94.8Very high31 Ų3177.4 Ų77.432%0.3242%0.417SS..THydrogen-bonded Turntrans82.3-2.2-178.200000115.2W120 E176W120-G178 PolarHBondContact NE1-O 3.47Å; E176-G178 PolarHBondContact O-N 3.49Å; E176-G178 VanDerWaalsContact O-N 3.12Å
179R95.4Very high94.3Very high125 Ų12576 Ų7647%0.47242%0.418SS..EExtended strand (participates in β ladder)trans-90.5123174.7-66.1-177.9-80.2-92.9-5.4110.8V118 T175 E176 E177V118-R179 HydrophobicContact CB-CG 4.23Å; V118-R179 HydrophobicContact CG2-CG 3.96Å; T175-R179 WeakPolarHBondContact CA-O 3.24Å; E176-R179 PolarHBondContact N-O 2.99Å; E176-R179 WeakPolarHBondContact O-CB 3.1Å; E176-R179 PolarHBondContact O-N 3.2Å; E177-R179 VanDerWaalsContact C-N 3.31Å; E177-R179 PolarHBondContact O-N 3.12Å; E177-R179 IonicContact OE2-CZ 2.78Å; E177-R179 IonicContact OE2-NH2 3.33Å; E177-R179 PolarHBondContact OE2-NH2 3.39Å
180P97.3Very high94.2Very high26 Ų2676.9 Ų76.917%0.16942%0.424CS..EExtended strand (participates in β ladder)trans-77.9143.3179.333.5-37.6000112.1W120 V130 L172 F182W120-P180 HydrophobicContact CH2-CB 4.17Å; W120-P180 HydrophobicContact CZ2-CB 3.99Å; W120-P180 HydrophobicContact CZ2-CG 4.24Å; V130-P180 HydrophobicContact CB-CG 4.47Å; V130-P180 HydrophobicContact CG1-CB 4.46Å; V130-P180 HydrophobicContact CG1-CG 3.97Å; V130-P180 HydrophobicContact CG2-CG 3.62Å; L172-P180 HydrophobicContact CD1-CB 3.52Å; P180-F182 HydrophobicContact CB-CD2 4.23Å; P180-F182 HydrophobicContact CB-CE1 4.49Å; P180-F182 HydrophobicContact CB-CE2 3.51Å; P180-F182 HydrophobicContact CB-CZ 3.65Å; P180-F182 HydrophobicContact CG-CD2 4.36Å; P180-F182 HydrophobicContact CG-CE2 3.51Å; P180-F182 HydrophobicContact CG-CZ 4Å
181H98.1Very high94.3Very high82 Ų8277.3 Ų77.338%0.3843%0.426SS..EExtended strand (participates in β ladder)trans-113.3112.7171.3-66.886.9000109.8M173 S174 E176M173-H181 PolarHBondContact N-O 2.92Å; S174-H181 PolarHBondContact O-N 2.84Å; E176-H181 IonicContact OE2-CE1 2.77Å
182F98Very high94.3Very high42 Ų4279.3 Ų79.318%0.18443%0.433CS..EExtended strand (participates in β ladder)trans-102140-179-63-74000111.9V130 A145 V147 A154 Y156 A170 T171 L172 P180V130-F182 HydrophobicContact CG1-CE2 4.18Å; V130-F182 HydrophobicContact CG1-CZ 3.77Å; A145-F182 HydrophobicContact CB-CD2 4.34Å; A145-F182 HydrophobicContact CB-CE1 3.94Å; A145-F182 HydrophobicContact CB-CE2 3.51Å; A145-F182 HydrophobicContact CB-CZ 3.29Å; V147-F182 HydrophobicContact CG2-CE1 3.98Å; V147-F182 HydrophobicContact CG2-CZ 3.95Å; A154-F182 HydrophobicContact CB-CD1 3.87Å; A154-F182 HydrophobicContact CB-CE1 3.59Å; Y156-F182 HydrophobicContact CD1-CB 4.37Å; Y156-F182 AromaticContact CD2-CD2 3.77Å; Y156-F182 HydrophobicContact CD2-CD2 3.77Å; Y156-F182 HydrophobicContact CD2-CE2 4.18Å; Y156-F182 HydrophobicContact CD2-CG 4.34Å; Y156-F182 AromaticContact CE2-CD2 3.92Å; Y156-F182 HydrophobicContact CE2-CD2 3.92Å; Y156-F182 HydrophobicContact CE2-CE2 4.42Å; Y156-F182 HydrophobicContact CG-CB 4.34Å; Y156-F182 HydrophobicContact CG-CD2 4.22Å; Y156-F182 HydrophobicContact CG-CG 4.35Å; A170-F182 HydrophobicContact CB-CB 4.25Å; A170-F182 HydrophobicContact CB-CD1 4.47Å; T171-F182 WeakPolarHBondContact O-CA 3.45Å; L172-F182 HydrophobicContact CB-CD1 4.04Å; L172-F182 HydrophobicContact CB-CE1 3.78Å; L172-F182 HydrophobicContact CD1-CD1 4.1Å; L172-F182 HydrophobicContact CD1-CE1 3.76Å; L172-F182 HydrophobicContact CD1-CZ 4.11Å; L172-F182 HydrophobicContact CG-CE1 4.24Å; P180-F182 HydrophobicContact CB-CD2 4.23Å; P180-F182 HydrophobicContact CB-CE1 4.49Å; P180-F182 HydrophobicContact CB-CE2 3.51Å; P180-F182 HydrophobicContact CB-CZ 3.65Å; P180-F182 HydrophobicContact CG-CD2 4.36Å; P180-F182 HydrophobicContact CG-CE2 3.51Å; P180-F182 HydrophobicContact CG-CZ 4Å
183E97.9Very high94.3Very high116 Ų11681.5 Ų81.554%0.54244%0.442SS..EExtended strand (participates in β ladder)trans-108.8120.5166.5-173.7174.8168.400109.1A170 T171 M173 L185A170-E183 CarbonylContact C-O 3.5Å; A170-E183 VanDerWaalsContact CA-O 3.22Å; A170-E183 WeakPolarHBondContact CA-O 3.48Å; A170-E183 WeakPolarHBondContact CB-O 3.16Å; T171-E183 PolarHBondContact N-O 2.98Å; T171-E183 PolarHBondContact O-N 3.47Å; M173-E183 HydrophobicContact CG-CB 3.74Å; M173-E183 HydrophobicContact SD-CB 4.25Å; E183-L185 PolarHBondContact O-N 2.85Å
184L96.8Very high94.3Very high92 Ų9277.3 Ų77.348%0.48242%0.422SS..EExtended strand (participates in β ladder)trans-68.8130.2176.1-73.3175.8000110Y156 K168 A170Y156-L184 HydrophobicContact CD1-CD2 3.98Å; Y156-L184 HydrophobicContact CD1-CG 4.49Å; K168-L184 HydrophobicContact CB-CD2 3.77Å; A170-L184 HydrophobicContact CB-CD2 4.13Å
185L93.9Very high94.4Very high72 Ų7279.5 Ų79.538%0.37743%0.426SS..PPolyproline II helixtrans-76.1146176.2-81.1143.7000110.5L169 T171 E183 G187L169-L185 HydrophobicContact CD1-CD1 4.23Å; L169-L185 HydrophobicContact CD2-CB 4.44Å; L169-L185 HydrophobicContact CD2-CD1 3.96Å; L169-L185 HydrophobicContact CG-CB 4.26Å; L169-L185 HydrophobicContact CG-CD1 3.58Å; L169-L185 PolarHBondContact O-N 2.96Å; T171-L185 WeakPolarHBondContact OG1-CD1 3.29Å; E183-L185 PolarHBondContact O-N 2.85Å; L185-G187 PolarHBondContact O-N 2.79Å
186P88.3Confident94.5Very high129 Ų12975.9 Ų75.984%0.83840%0.404SS*.SBendtrans-64.7124.5178.226.9-32.8000110
187G85Confident94.7Very high57 Ų5773.5 Ų73.559%0.58840%0.397SS*.SBendtrans154.6165.3-179.100000111.4L185L185-G187 PolarHBondContact O-N 2.79Å
188N83.8Confident95.1Very high163 Ų16369 Ų6987%0.87239%0.385SS*.  trans-110.314.2175.3-65.5-25.2000111.7V190N188-V190 PolarHBondContact O-N 3.26Å
189S88.3Confident95.4Very high56 Ų5672.2 Ų72.239%0.39240%0.402SS..  trans-68.6119.2177.9-61.10000109.3
190V96.4Very high95.6Very high55 Ų5568.8 Ų68.833%0.33340%0.397SS..EExtended strand (participates in β ladder)trans-117.5134.1177.1172.10000107.7E166 G167 K168 N188E166-V190 HydrophobicContact CB-CG1 4.44Å; E166-V190 HydrophobicContact CG-CG1 3.49Å; E166-V190 VanDerWaalsContact CG-CG1 3.49Å; E166-V190 HydrophobicContact CG-CG2 4.49Å; G167-V190 WeakPolarHBondContact O-CA 3.4Å; K168-V190 HydrophobicContact CG-CG2 4.23Å; N188-V190 PolarHBondContact O-N 3.26Å
191Y98.6Very high95.6Very high10 Ų1067.5 Ų67.54%0.03939%0.389CS..EExtended strand (participates in β ladder)trans-114.2148178.7-56.3-94.4000108.6L155 G167 L169 L207 P210L155-Y191 HydrophobicContact CD1-CG 4.27Å; L155-Y191 HydrophobicContact CD2-CD2 3.58Å; L155-Y191 HydrophobicContact CD2-CE2 3.99Å; L155-Y191 HydrophobicContact CD2-CG 4.04Å; G167-Y191 PolarHBondContact N-O 2.72Å; G167-Y191 PolarHBondContact O-N 2.83Å; L169-Y191 HydrophobicContact CB-CE2 4.32Å; Y191-L207 HydrophobicContact CD1-CD2 3.94Å; Y191-L207 HydrophobicContact CD1-CG 4.45Å; Y191-L207 HydrophobicContact CE1-CD1 4.21Å; Y191-L207 HydrophobicContact CE1-CD2 3.85Å; Y191-L207 HydrophobicContact CE1-CG 3.9Å; Y191-P210 HydrophobicContact CE1-CG 4.43Å; Y191-P210 HydrophobicContact CE2-CG 4.43Å
192H98.7Very high95.6Very high63 Ų6364.1 Ų64.129%0.29237%0.374SS..  trans-143.4163.1173.955.7-83.3000108.6M164 I165 D194 T203 R312M164-H192 CarbonylContact O-C 3.59Å; M164-H192 WeakPolarHBondContact O-CA 3.35Å; I165-H192 WeakPolarHBondContact O-CB 3.36Å; H192-D194 PolarHBondContact O-N 2.83Å; H192-T203 PolarHBondContact NE2-OG1 3.15Å; H192-R312 WeakPolarHBondContact O-CG 3.22Å
193F98.8Very high95.6Very high66 Ų6666.1 Ų66.129%0.28939%0.39SS..  trans-61.1120.4170.7-177.5-107.7000109.6E163 M164 K195E163-F193 HydrophobicContact CG-CB 3.48Å; E163-F193 VanDerWaalsContact CG-CB 3.48Å; E163-F193 HydrophobicContact CG-CD1 3.73Å; E163-F193 HydrophobicContact CG-CD2 4.34Å; E163-F193 HydrophobicContact CG-CG 3.61Å; E163-F193 WeakPolarHBondContact OE2-CD1 3.34Å; M164-F193 PolarHBondContact O-N 2.8Å; F193-K195 HydrophobicContact CE1-CB 3.94Å; F193-K195 HydrophobicContact CE2-CB 4.11Å; F193-K195 HydrophobicContact CZ-CB 3.59Å; F193-K195 HydrophobicContact CZ-CD 4.12Å; F193-K195 HydrophobicContact CZ-CG 4.42Å
194D98.7Very high95.7Very high17 Ų1763.8 Ų63.89%0.09138%0.381CS..  trans-144.754.5-168.5-178.346.2000108.3H192 S196 S202 T203 R312H192-D194 PolarHBondContact O-N 2.83Å; D194-S196 PolarHBondContact O-N 2.88Å; D194-S202 VanDerWaalsContact OD2-CA 3.31Å; D194-S202 WeakPolarHBondContact OD2-CA 3.48Å; D194-S202 WeakPolarHBondContact OD2-CB 3.42Å; D194-S202 PolarHBondContact OD2-OG 2.99Å; D194-T203 WeakPolarHBondContact OD1-CB 3.31Å; D194-T203 WeakPolarHBondContact OD1-CG2 3.33Å; D194-T203 PolarHBondContact OD1-N 2.84Å; D194-T203 PolarHBondContact OD1-OG1 3.28Å; D194-T203 PolarHBondContact OD2-N 2.95Å; D194-T203 PolarHBondContact OD2-OG1 3.29Å; D194-T203 VanDerWaalsContact OD2-OG1 3.05Å; D194-R312 CarbonylContact C-O 3.51Å; D194-R312 VanDerWaalsContact C-O 3.26Å; D194-R312 WeakPolarHBondContact CA-O 3.17Å; D194-R312 HydrophobicContact CB-CG 4.15Å; D194-R312 PolarHBondContact N-O 2.79Å
195K98.8Very high95.7Very high95 Ų9560.3 Ų60.341%0.41337%0.366SS..  trans-60.2129.1177.6-176177.9-179.4-179.10109.5F193F193-K195 HydrophobicContact CE1-CB 3.94Å; F193-K195 HydrophobicContact CE2-CB 4.11Å; F193-K195 HydrophobicContact CZ-CB 3.59Å; F193-K195 HydrophobicContact CZ-CD 4.12Å; F193-K195 HydrophobicContact CZ-CG 4.42Å
196S98.8Very high95.9Very high8 Ų862 Ų626%0.05638%0.375CS..  trans-62.6158.7177.3600000112.9D194 C200 I201 G247 R249D194-S196 PolarHBondContact O-N 2.88Å; S196-C200 CarbonylContact C-O 3.13Å; S196-C200 VanDerWaalsContact CA-O 3.3Å; S196-C200 WeakPolarHBondContact CA-O 3.44Å; S196-C200 WeakPolarHBondContact CB-O 3.33Å; S196-I201 WeakPolarHBondContact CB-O 3.33Å; S196-G247 WeakPolarHBondContact CB-O 3.36Å; S196-G247 PolarHBondContact OG-O 3.43Å; S196-R249 WeakPolarHBondContact O-CD 3.33Å; S196-R249 PolarHBondContact OG-NE 3.36Å
197T98.6Very high96.4Very high65 Ų6557.5 Ų57.540%0.39934%0.343SS..  trans-115.8-173.5171.971.60000109.9S199 C200 V248 R249T197-S199 PolarHBondContact O-N 2.91Å; T197-S199 PolarHBondContact OG1-N 2.88Å; T197-C200 PolarHBondContact N-O 3.01Å; T197-C200 WeakPolarHBondContact OG1-CB 3.17Å; T197-C200 PolarHBondContact OG1-N 3.42Å; T197-V248 CarbonylContact O-C 3.49Å; T197-V248 VanDerWaalsContact O-CA 3.24Å; T197-V248 WeakPolarHBondContact O-CA 3.2Å; T197-V248 VanDerWaalsContact O-CB 3.31Å; T197-V248 WeakPolarHBondContact O-CB 3.46Å; T197-R249 PolarHBondContact O-N 3.18Å
198S97.6Very high97.1Very high80 Ų8057.1 Ų57.156%0.55933%0.331SS*.SBendtrans-65.4-15.9172.557.40000114.3R249S198-R249 WeakPolarHBondContact CA-O 3.3Å; S198-R249 VanDerWaalsContact CB-O 3.29Å; S198-R249 WeakPolarHBondContact CB-O 3.36Å
199S96.4Very high97.8Very high98 Ų9849.4 Ų49.469%0.68529%0.289SS*.SBendtrans-131-14.2-174.354.30000114.6T197T197-S199 PolarHBondContact O-N 2.91Å; T197-S199 PolarHBondContact OG1-N 2.88Å
200C98.3Very high98.3Very high52 Ų5247.2 Ų47.235%0.35127%0.274SS..  trans-119.6113.7177.5-172.10000109.6S196 T197S196-C200 CarbonylContact C-O 3.13Å; S196-C200 VanDerWaalsContact CA-O 3.3Å; S196-C200 WeakPolarHBondContact CA-O 3.44Å; S196-C200 WeakPolarHBondContact CB-O 3.33Å; T197-C200 PolarHBondContact N-O 3.01Å; T197-C200 WeakPolarHBondContact OG1-CB 3.17Å; T197-C200 PolarHBondContact OG1-N 3.42Å
201I98.6Very high98.4Very high0 Ų044.8 Ų44.80%026%0.258CS..SBendtrans-76.2-34.9-179.6-167166.9000112.7S196 N246 V248 V277 Y281 Y287S196-I201 WeakPolarHBondContact CB-O 3.33Å; I201-N246 PolarHBondContact O-ND2 3.49Å; I201-N246 VanDerWaalsContact O-ND2 3.12Å; I201-V248 HydrophobicContact CB-CG1 3.98Å; I201-V277 HydrophobicContact CD1-CG1 4.12Å; I201-V277 HydrophobicContact CD1-CG2 4.43Å; I201-Y281 HydrophobicContact CB-CD2 4.25Å; I201-Y281 HydrophobicContact CB-CE2 4.31Å; I201-Y281 HydrophobicContact CD1-CD2 4.25Å; I201-Y281 HydrophobicContact CD1-CG 4.19Å; I201-Y281 HydrophobicContact CG2-CD1 3.97Å; I201-Y281 HydrophobicContact CG2-CD2 3.81Å; I201-Y281 HydrophobicContact CG2-CE1 3.88Å; I201-Y281 HydrophobicContact CG2-CE2 3.72Å; I201-Y281 HydrophobicContact CG2-CG 3.92Å; I201-Y287 HydrophobicContact CD1-CD1 4.23Å; I201-Y287 HydrophobicContact CD1-CD2 3.92Å; I201-Y287 HydrophobicContact CD1-CE1 4.03Å; I201-Y287 HydrophobicContact CD1-CE2 3.69Å; I201-Y287 HydrophobicContact CD1-CG 4.19Å; I201-Y287 HydrophobicContact CG1-CD2 4.23Å; I201-Y287 HydrophobicContact CG1-CE2 3.72Å; I201-Y287 HydrophobicContact CG2-CD2 4Å; I201-Y287 HydrophobicContact CG2-CE2 4.15Å
202S98.5Very high98.4Very high10 Ų1044.3 Ų44.37%0.0726%0.257CS..  trans-173.3148.2176.3175.80000109.2D194 N204 R312D194-S202 VanDerWaalsContact OD2-CA 3.31Å; D194-S202 WeakPolarHBondContact OD2-CA 3.48Å; D194-S202 WeakPolarHBondContact OD2-CB 3.42Å; D194-S202 PolarHBondContact OD2-OG 2.99Å; S202-N204 PolarHBondContact O-N 3.08Å; S202-N204 PolarHBondContact OG-N 2.87Å; S202-R312 PolarHBondContact OG-NH2 2.88Å
203T98.2Very high98.4Very high85 Ų8543.5 Ų43.552%0.52126%0.258SS..THydrogen-bonded Turntrans-67-24.4168.352.50000112.9H192 D194H192-T203 PolarHBondContact NE2-OG1 3.15Å; D194-T203 WeakPolarHBondContact OD1-CB 3.31Å; D194-T203 WeakPolarHBondContact OD1-CG2 3.33Å; D194-T203 PolarHBondContact OD1-N 2.84Å; D194-T203 PolarHBondContact OD1-OG1 3.28Å; D194-T203 PolarHBondContact OD2-N 2.95Å; D194-T203 PolarHBondContact OD2-OG1 3.29Å; D194-T203 VanDerWaalsContact OD2-OG1 3.05Å
204N98.1Very high98.3Very high67 Ų6745.6 Ų45.636%0.35827%0.269SS..THydrogen-bonded Turntrans-128.562.6-176.3-66.3-83.1000111.3S202 L206 L207 R312S202-N204 PolarHBondContact O-N 3.08Å; S202-N204 PolarHBondContact OG-N 2.87Å; N204-L206 PolarHBondContact O-N 2.94Å; N204-L207 HydrophobicContact CB-CB 3.81Å; N204-L207 HydrophobicContact CB-CD2 4.21Å; N204-L207 WeakPolarHBondContact O-CB 3.38Å; N204-L207 PolarHBondContact O-N 2.95Å; N204-R312 PolarHBondContact O-NH2 2.88Å
205A98.3Very high98.3Very high19 Ų1946.1 Ų46.116%0.15727%0.269CS..THydrogen-bonded Turntrans-54.8-27.6-175.300000115.1Y287 C288 A289A205-Y287 HydrophobicContact CB-CD2 3.96Å; A205-Y287 CarbonylContact O-C 3.58Å; A205-Y287 WeakPolarHBondContact O-CA 3.43Å; A205-C288 PolarHBondContact O-N 3.4Å; A205-A289 PolarHBondContact O-N 3.09Å; A205-A289 VanDerWaalsContact O-N 3.11Å
206L98.5Very high98.3Very high108 Ų10841.7 Ų41.757%0.56525%0.25SS*.THydrogen-bonded Turntrans-102.59.9-179.4-61.8-179.8000114N204 P208 K286N204-L206 PolarHBondContact O-N 2.94Å; L206-P208 VanDerWaalsContact O-CD 3.31Å; L206-P208 WeakPolarHBondContact O-CD 3.11Å; L206-K286 VanDerWaalsContact CD2-C 3.49Å
207L98.3Very high98.3Very high33 Ų3344.6 Ų44.617%0.17326%0.261CS..SBendtrans-93.5105.5172.4175.662.7000108.4Y191 N204 A289 R312Y191-L207 HydrophobicContact CD1-CD2 3.94Å; Y191-L207 HydrophobicContact CD1-CG 4.45Å; Y191-L207 HydrophobicContact CE1-CD1 4.21Å; Y191-L207 HydrophobicContact CE1-CD2 3.85Å; Y191-L207 HydrophobicContact CE1-CG 3.9Å; N204-L207 HydrophobicContact CB-CB 3.81Å; N204-L207 HydrophobicContact CB-CD2 4.21Å; N204-L207 WeakPolarHBondContact O-CB 3.38Å; N204-L207 PolarHBondContact O-N 2.95Å; L207-A289 VanDerWaalsContact O-CA 3.27Å; L207-A289 WeakPolarHBondContact O-CA 3.35Å; L207-A289 WeakPolarHBondContact O-CB 3.41Å; L207-R312 PolarHBondContact O-NH1 2.77Å
208P98.5Very high98.4Very high50 Ų5043.1 Ų43.133%0.32525%0.252SS..  trans-65.5151.4-178.9-18.733.3000112.2L206 S213 C288L206-P208 VanDerWaalsContact O-CD 3.31Å; L206-P208 WeakPolarHBondContact O-CD 3.11Å; P208-S213 WeakPolarHBondContact CB-OG 3.46Å; P208-C288 WeakPolarHBondContact CA-O 3.19Å
209D98.8Very high98.4Very high0 Ų041 Ų410%024%0.239CC..  trans-69.1130.5165.3-178.4-82000110.2Y148 Y211 E212 S213 F244 A289 H310Y148-D209 PolarHBondContact OH-OD2 3.07Å; D209-Y211 WeakPolarHBondContact OD1-CA 3.4Å; D209-Y211 WeakPolarHBondContact OD1-CB 3.39Å; D209-Y211 PolarHBondContact OD1-N 3.34Å; D209-E212 HydrophobicContact CB-CB 3.97Å; D209-E212 PolarHBondContact OD1-N 3.26Å; D209-S213 VanDerWaalsContact O-CB 3.26Å; D209-S213 WeakPolarHBondContact O-CB 3.28Å; D209-S213 PolarHBondContact O-N 2.81Å; D209-S213 PolarHBondContact O-OG 3.12Å; D209-F244 HydrophobicContact CB-CD2 4.19Å; D209-F244 HydrophobicContact CB-CE2 4.43Å; D209-F244 VanDerWaalsContact OD1-CE2 3.32Å; D209-F244 WeakPolarHBondContact OD1-CE2 3.47Å; D209-A289 PolarHBondContact N-O 3.42Å; D209-H310 IonicContact OD2-CE1 3.61Å; D209-H310 PolarHBondContact OD2-CE1 2.87Å; D209-H310 IonicContact OD2-NE2 2.73Å; D209-H310 PolarHBondContact OD2-NE2 2.85Å
210P98.3Very high98.5Very high11 Ų1144.3 Ų44.37%0.07124%0.244CC..Hα-helixtrans-70.5-35.3-174.527.5-33.4000113L155 L169 Y191 S213 E214L155-P210 HydrophobicContact CD2-CG 4.2Å; L169-P210 HydrophobicContact CD1-CB 3.59Å; L169-P210 HydrophobicContact CD1-CG 3.69Å; L169-P210 HydrophobicContact CD2-CB 3.75Å; L169-P210 HydrophobicContact CG-CB 4.26Å; Y191-P210 HydrophobicContact CE1-CG 4.43Å; Y191-P210 HydrophobicContact CE2-CG 4.43Å; P210-S213 PolarHBondContact O-N 3.07Å; P210-E214 PolarHBondContact O-N 3.44Å
211Y98.7Very high98.5Very high3 Ų342.5 Ų42.51%0.01223%0.231CC..Hα-helixtrans-68.8-45.4178.5172.2-85.4000111.1Y148 D150 D209 S213 E214 R215 V241 F244Y148-Y211 VanDerWaalsContact CB-CD2 3.4Å; Y148-Y211 VanDerWaalsContact CD1-CB 3.41Å; Y148-Y211 HydrophobicContact CD1-CD1 4.15Å; Y148-Y211 AromaticContact CD1-CD2 3.77Å; Y148-Y211 HydrophobicContact CD1-CD2 3.77Å; Y148-Y211 AromaticContact CD1-CG 3.52Å; Y148-Y211 HydrophobicContact CD1-CG 3.52Å; Y148-Y211 HydrophobicContact CE1-CG 4.07Å; Y148-Y211 AromaticContact CG-CD2 3.7Å; Y148-Y211 HydrophobicContact CG-CD2 3.7Å; Y148-Y211 AromaticContact CG-CG 3.89Å; Y148-Y211 HydrophobicContact CG-CG 3.89Å; D150-Y211 HydrophobicContact CB-CE2 3.89Å; D209-Y211 WeakPolarHBondContact OD1-CA 3.4Å; D209-Y211 WeakPolarHBondContact OD1-CB 3.39Å; D209-Y211 PolarHBondContact OD1-N 3.34Å; Y211-S213 VanDerWaalsContact C-N 3.31Å; Y211-S213 PolarHBondContact O-N 3.41Å; Y211-E214 PolarHBondContact O-N 3.27Å; Y211-R215 VanDerWaalsContact CD2-CZ 3.45Å; Y211-R215 VanDerWaalsContact CD2-NH1 3.3Å; Y211-R215 VanDerWaalsContact CE2-NE 3.33Å; Y211-R215 VanDerWaalsContact CE2-NH2 3.28Å; Y211-R215 VanDerWaalsContact CZ-CD 3.46Å; Y211-R215 PolarHBondContact O-NH1 3.29Å; Y211-R215 PolarHBondContact OH-NE 2.8Å; Y211-R215 VanDerWaalsContact OH-NE 3.09Å; Y211-V241 HydrophobicContact CE1-CB 4.26Å; Y211-V241 HydrophobicContact CE1-CG1 4.11Å; Y211-V241 VanDerWaalsContact CE1-O 3.25Å; Y211-V241 WeakPolarHBondContact CE1-O 3.25Å; Y211-V241 PolarHBondContact OH-O 3.06Å; Y211-F244 AromaticContact CD1-CE2 3.77Å; Y211-F244 HydrophobicContact CD1-CE2 3.77Å; Y211-F244 AromaticContact CD1-CZ 3.59Å; Y211-F244 HydrophobicContact CD1-CZ 3.59Å; Y211-F244 HydrophobicContact CE1-CZ 4.09Å; Y211-F244 HydrophobicContact CG-CE2 4.46Å; Y211-F244 HydrophobicContact CG-CZ 4.34Å
212E98.8Very high98.4Very high1 Ų149.1 Ų49.11%0.00527%0.266CS..Hα-helixtrans-63.5-39.8176.9-173.9177.6-108.700110.9D209 E214 R215 V216 S243 F244 S290 L291D209-E212 HydrophobicContact CB-CB 3.97Å; D209-E212 PolarHBondContact OD1-N 3.26Å; E212-E214 PolarHBondContact O-N 2.87Å; E212-R215 PolarHBondContact O-N 2.79Å; E212-V216 HydrophobicContact CG-CG2 3.37Å; E212-V216 WeakPolarHBondContact O-CG2 3.31Å; E212-V216 PolarHBondContact O-N 2.83Å; E212-S243 VanDerWaalsContact OE1-CA 3.27Å; E212-S243 WeakPolarHBondContact OE1-CA 3.42Å; E212-S243 VanDerWaalsContact OE1-CB 3.29Å; E212-S243 WeakPolarHBondContact OE1-CB 3.24Å; E212-S243 PolarHBondContact OE1-OG 3.06Å; E212-F244 HydrophobicContact CB-CD2 4.16Å; E212-F244 HydrophobicContact CB-CE2 4.27Å; E212-F244 PolarHBondContact OE1-N 3.05Å; E212-S290 VanDerWaalsContact OE2-CA 3.28Å; E212-S290 WeakPolarHBondContact OE2-CA 3.23Å; E212-L291 VanDerWaalsContact CD-N 3.32Å; E212-L291 PolarHBondContact OE1-N 3.4Å; E212-L291 WeakPolarHBondContact OE2-CB 3.26Å; E212-L291 WeakPolarHBondContact OE2-CG 3.39Å; E212-L291 PolarHBondContact OE2-N 3.23Å
213S98.3Very high98.2Very high46 Ų4651.2 Ų51.232%0.32228%0.276SS..Hα-helixtrans-61.5-25.3-179.3-67.30000113.9P208 D209 P210 Y211 K233P208-S213 WeakPolarHBondContact CB-OG 3.46Å; D209-S213 VanDerWaalsContact O-CB 3.26Å; D209-S213 WeakPolarHBondContact O-CB 3.28Å; D209-S213 PolarHBondContact O-N 2.81Å; D209-S213 PolarHBondContact O-OG 3.12Å; P210-S213 PolarHBondContact O-N 3.07Å; Y211-S213 VanDerWaalsContact C-N 3.31Å; Y211-S213 PolarHBondContact O-N 3.41Å; S213-K233 PolarHBondContact O-NZ 3.05Å
214E98.2Very high97.9Very high110 Ų11052.4 Ų52.451%0.51429%0.288SS..Hα-helixtrans-83.9-17.7175.7-67.7-172.7177.600113.1P210 Y211 E212P210-E214 PolarHBondContact O-N 3.44Å; Y211-E214 PolarHBondContact O-N 3.27Å; E212-E214 PolarHBondContact O-N 2.87Å
215R98.8Very high97.6Very high27 Ų2755.2 Ų55.210%0.10231%0.313CS..Hα-helixtrans-110.1-31.7-168.5-76.1165.2-178.270.85.3114.5D150 Y211 E212 S232 K233 M242D150-R215 VanDerWaalsContact CG-NH2 3.31Å; D150-R215 IonicContact OD2-CZ 3.51Å; D150-R215 IonicContact OD2-NH1 3.42Å; D150-R215 IonicContact OD2-NH2 3.7Å; D150-R215 PolarHBondContact OD2-NH2 2.79Å; Y211-R215 VanDerWaalsContact CD2-CZ 3.45Å; Y211-R215 VanDerWaalsContact CD2-NH1 3.3Å; Y211-R215 VanDerWaalsContact CE2-NE 3.33Å; Y211-R215 VanDerWaalsContact CE2-NH2 3.28Å; Y211-R215 VanDerWaalsContact CZ-CD 3.46Å; Y211-R215 PolarHBondContact O-NH1 3.29Å; Y211-R215 PolarHBondContact OH-NE 2.8Å; Y211-R215 VanDerWaalsContact OH-NE 3.09Å; E212-R215 PolarHBondContact O-N 2.79Å; R215-S232 CarbonylContact O-C 3.49Å; R215-S232 WeakPolarHBondContact O-CA 3.37Å; R215-K233 PolarHBondContact O-N 2.72Å; R215-M242 HydrophobicContact CB-CE 4.16Å
216V98.9Very high97.4Very high2 Ų256.2 Ų56.21%0.01232%0.321CS..EExtended strand (participates in β ladder)trans-135158.9-173.3-60.70000113.5E212 L230 F231 K233 M242 L291 L331E212-V216 HydrophobicContact CG-CG2 3.37Å; E212-V216 WeakPolarHBondContact O-CG2 3.31Å; E212-V216 PolarHBondContact O-N 2.83Å; V216-L230 HydrophobicContact CB-CD1 3.83Å; V216-L230 HydrophobicContact CB-CG 4.1Å; V216-L230 HydrophobicContact CG1-CD2 4.35Å; V216-L230 HydrophobicContact CG1-CG 4.29Å; V216-L230 HydrophobicContact CG2-CD1 3.87Å; V216-L230 HydrophobicContact CG2-CG 4.48Å; V216-F231 CarbonylContact C-O 3.56Å; V216-F231 WeakPolarHBondContact CA-O 3.49Å; V216-F231 WeakPolarHBondContact CB-O 3.23Å; V216-K233 WeakPolarHBondContact O-CE 3.47Å; V216-K233 PolarHBondContact O-NZ 2.64Å; V216-M242 HydrophobicContact CG1-CB 4.01Å; V216-M242 HydrophobicContact CG1-CE 4.23Å; V216-L291 HydrophobicContact CG2-CD1 4.44Å; V216-L331 HydrophobicContact CG1-CD1 3.58Å
217Y98.9Very high97.3Very high69 Ų6953.4 Ų53.427%0.27132%0.318SS..EExtended strand (participates in β ladder)trans-143.2163.5168.666.4-80.5000110.8A219 F231 K233 D328Y217-A219 HydrophobicContact CD2-CB 4.08Å; Y217-A219 HydrophobicContact CE2-CB 3.76Å; Y217-F231 HydrophobicContact CD1-CB 3.91Å; Y217-F231 HydrophobicContact CD2-CB 4.21Å; Y217-F231 HydrophobicContact CE1-CB 3.44Å; Y217-F231 VanDerWaalsContact CE1-CB 3.44Å; Y217-F231 HydrophobicContact CE2-CB 3.74Å; Y217-F231 HydrophobicContact CE2-CD2 4.32Å; Y217-F231 HydrophobicContact CE2-CG 4.09Å; Y217-F231 HydrophobicContact CG-CB 4.29Å; Y217-F231 AromaticContact CZ-CG 3.94Å; Y217-F231 PolarHBondContact N-O 2.93Å; Y217-F231 PolarHBondContact O-N 2.81Å; Y217-K233 HydrophobicContact CD1-CG 3.61Å; Y217-K233 HydrophobicContact CE1-CG 4.36Å; Y217-D328 PolarHBondContact OH-OD1 2.87Å
218V98.8Very high97.3Very high35 Ų3555.6 Ų55.621%0.21233%0.328CS..EExtended strand (participates in β ladder)trans-103.4134.2176.2-178.60000109.2E228 G229 L230 V284 L291 K294V218-E228 HydrophobicContact CG1-CB 3.82Å; V218-E228 HydrophobicContact CG1-CG 4.15Å; V218-G229 WeakPolarHBondContact CA-O 3.34Å; V218-L230 HydrophobicContact CG2-CD1 4.22Å; V218-V284 HydrophobicContact CB-CG1 4.28Å; V218-V284 HydrophobicContact CG1-CG1 4.22Å; V218-V284 HydrophobicContact CG2-CG1 4.02Å; V218-L291 HydrophobicContact CG2-CD1 4.23Å; V218-L291 HydrophobicContact CG2-CD2 4.05Å; V218-K294 HydrophobicContact CG1-CD 4.17Å; V218-K294 HydrophobicContact CG1-CG 4.32Å; V218-K294 HydrophobicContact CG2-CB 4.07Å; V218-K294 HydrophobicContact CG2-CG 3.83Å
219A98.6Very high97.3Very high36 Ų3653.2 Ų53.230%0.29831%0.312SS..EExtended strand (participates in β ladder)trans-147.9179.2174.600000110.6Y217 S221 E228 G229 F231Y217-A219 HydrophobicContact CD2-CB 4.08Å; Y217-A219 HydrophobicContact CE2-CB 3.76Å; A219-S221 PolarHBondContact O-N 3.17Å; A219-E228 CarbonylContact O-C 3.58Å; A219-E228 VanDerWaalsContact O-CA 3.27Å; A219-E228 WeakPolarHBondContact O-CA 3.17Å; A219-G229 PolarHBondContact N-O 2.98Å; A219-G229 VanDerWaalsContact N-O 3.13Å; A219-G229 PolarHBondContact O-N 3.33Å; A219-F231 HydrophobicContact CB-CD2 3.89Å; A219-F231 HydrophobicContact CB-CE2 3.83Å
220E98.6Very high97.3Very high166 Ų16653.2 Ų53.278%0.77631%0.312SS*.EExtended strand (participates in β ladder)trans-63130.8171.7-172.3175-174.500110F231E220-F231 WeakPolarHBondContact O-CZ 3.36Å
221S98.3Very high97.3Very high14 Ų1453.2 Ų53.210%0.09831%0.311CS..  trans-66.3148.7-178.6-179.80000111.8A219 I223 G227 N296 E330A219-S221 PolarHBondContact O-N 3.17Å; S221-I223 WeakPolarHBondContact OG-CB 3.46Å; S221-I223 PolarHBondContact OG-N 3.14Å; S221-G227 WeakPolarHBondContact CB-O 3.39Å; S221-G227 PolarHBondContact N-O 3.25Å; S221-N296 WeakPolarHBondContact CB-ND2 3.39Å; S221-N296 PolarHBondContact OG-ND2 2.87Å; S221-E330 VanDerWaalsContact CB-OE1 3.26Å; S221-E330 WeakPolarHBondContact CB-OE1 3.44Å; S221-E330 VanDerWaalsContact OG-CD 3.3Å; S221-E330 PolarHBondContact OG-OE1 3.03Å; S221-E330 PolarHBondContact OG-OE2 3.48Å
222L96.7Very high97.4Very high140 Ų14053 Ų5373%0.73331%0.31SS*.SBendtrans-76.4-15.8169.4-55.9178.4000111.7F231 E330L222-F231 HydrophobicContact CD1-CE1 4.33Å; L222-F231 HydrophobicContact CG-CE1 4.14Å; L222-F231 HydrophobicContact CG-CZ 4.26Å; L222-E330 WeakPolarHBondContact CB-OE2 3.2Å; L222-E330 PolarHBondContact N-OE2 2.86Å
223I94.6Very high97.4Very high54 Ų5457.4 Ų57.428%0.27733%0.329SS..SBendtrans-78.6120.5175.7-57.3167.5000108.6S221 S225 A226 N296 H297 T332S221-I223 WeakPolarHBondContact OG-CB 3.46Å; S221-I223 PolarHBondContact OG-N 3.14Å; I223-S225 PolarHBondContact O-N 3.31Å; I223-A226 HydrophobicContact CB-CB 3.78Å; I223-A226 HydrophobicContact CG2-CB 3.84Å; I223-A226 WeakPolarHBondContact O-CB 3.39Å; I223-A226 PolarHBondContact O-N 3.31Å; I223-A226 VanDerWaalsContact O-N 3.14Å; I223-N296 HydrophobicContact CD1-CB 3.85Å; I223-H297 WeakPolarHBondContact CD1-O 3.4Å; I223-T332 HydrophobicContact CD1-CG2 4.15Å
224S92.2Very high97.3Very high109 Ų10958.2 Ų58.276%0.76233%0.332SS*.THydrogen-bonded Turntrans-55125.8-177.8-175.90000111.3A226S224-A226 PolarHBondContact O-N 3.47Å
225S91.9Very high97.4Very high127 Ų12756.1 Ų56.189%0.88833%0.334SS*.THydrogen-bonded Turntrans64.216.8176.6-47.30000115.4I223I223-S225 PolarHBondContact O-N 3.31Å
226A93.4Very high97.4Very high39 Ų3956.1 Ų56.132%0.32234%0.336SS..  trans-84.4-10.2174.300000113.6I223 S224I223-A226 HydrophobicContact CB-CB 3.78Å; I223-A226 HydrophobicContact CG2-CB 3.84Å; I223-A226 WeakPolarHBondContact O-CB 3.39Å; I223-A226 PolarHBondContact O-N 3.31Å; I223-A226 VanDerWaalsContact O-N 3.14Å; S224-A226 PolarHBondContact O-N 3.47Å
227G96.3Very high97.3Very high49 Ų4957.6 Ų57.651%0.50535%0.352SS..  trans83-125.3179.800000112.1S221S221-G227 WeakPolarHBondContact CB-O 3.39Å; S221-G227 PolarHBondContact N-O 3.25Å
228E98.3Very high97.3Very high80 Ų8057.7 Ų57.737%0.37436%0.361SS..EExtended strand (participates in β ladder)trans-82153.7175.9-67.8176.9153.600110.8V218 A219 K294 N296V218-E228 HydrophobicContact CG1-CB 3.82Å; V218-E228 HydrophobicContact CG1-CG 4.15Å; A219-E228 CarbonylContact O-C 3.58Å; A219-E228 VanDerWaalsContact O-CA 3.27Å; A219-E228 WeakPolarHBondContact O-CA 3.17Å; E228-K294 HydrophobicContact CB-CD 4.36Å; E228-K294 WeakPolarHBondContact OE2-CE 3.42Å; E228-K294 IonicContact OE2-NZ 2.65Å; E228-K294 PolarHBondContact OE2-NZ 2.82Å; E228-N296 PolarHBondContact O-ND2 3.19Å
229G98.6Very high97.3Very high0 Ų061.2 Ų61.20%038%0.379CS..EExtended strand (participates in β ladder)trans-133.2165.2173.400000111.4V218 A219 F231 K294 N296V218-G229 WeakPolarHBondContact CA-O 3.34Å; A219-G229 PolarHBondContact N-O 2.98Å; A219-G229 VanDerWaalsContact N-O 3.13Å; A219-G229 PolarHBondContact O-N 3.33Å; G229-F231 WeakPolarHBondContact O-CD2 3.49Å; G229-K294 CarbonylContact C-O 3.39Å; G229-K294 WeakPolarHBondContact CA-O 3.49Å; G229-N296 WeakPolarHBondContact CA-ND2 3.39Å
230L98.9Very high97.3Very high0 Ų061.1 Ų61.10%038%0.375CS..EExtended strand (participates in β ladder)trans-100.3131.3175.3-169.270.3000109.3V216 V218 L291 K294 A295 I319 E330 L331V216-L230 HydrophobicContact CB-CD1 3.83Å; V216-L230 HydrophobicContact CB-CG 4.1Å; V216-L230 HydrophobicContact CG1-CD2 4.35Å; V216-L230 HydrophobicContact CG1-CG 4.29Å; V216-L230 HydrophobicContact CG2-CD1 3.87Å; V216-L230 HydrophobicContact CG2-CG 4.48Å; V218-L230 HydrophobicContact CG2-CD1 4.22Å; L230-L291 HydrophobicContact CD1-CB 3.92Å; L230-K294 HydrophobicContact CB-CB 4.22Å; L230-K294 HydrophobicContact CD1-CB 4.34Å; L230-K294 PolarHBondContact N-O 2.91Å; L230-K294 VanDerWaalsContact N-O 3.11Å; L230-A295 HydrophobicContact CB-CB 4.12Å; L230-A295 HydrophobicContact CD2-CB 4.12Å; L230-I319 HydrophobicContact CD2-CD1 3.97Å; L230-E330 CarbonylContact O-C 3.47Å; L230-L331 HydrophobicContact CB-CB 4.49Å; L230-L331 HydrophobicContact CD2-CD1 4.08Å; L230-L331 HydrophobicContact CG-CD1 4.27Å; L230-L331 PolarHBondContact O-N 3.21Å
231F98.9Very high97.3Very high10 Ų1053.3 Ų53.34%0.04434%0.338CS..EExtended strand (participates in β ladder)trans-125.7147.1-174.4-69.6-99.3000111V216 Y217 A219 E220 L222 G229 D328 E329 E330V216-F231 CarbonylContact C-O 3.56Å; V216-F231 WeakPolarHBondContact CA-O 3.49Å; V216-F231 WeakPolarHBondContact CB-O 3.23Å; Y217-F231 HydrophobicContact CD1-CB 3.91Å; Y217-F231 HydrophobicContact CD2-CB 4.21Å; Y217-F231 HydrophobicContact CE1-CB 3.44Å; Y217-F231 VanDerWaalsContact CE1-CB 3.44Å; Y217-F231 HydrophobicContact CE2-CB 3.74Å; Y217-F231 HydrophobicContact CE2-CD2 4.32Å; Y217-F231 HydrophobicContact CE2-CG 4.09Å; Y217-F231 HydrophobicContact CG-CB 4.29Å; Y217-F231 AromaticContact CZ-CG 3.94Å; Y217-F231 PolarHBondContact N-O 2.93Å; Y217-F231 PolarHBondContact O-N 2.81Å; A219-F231 HydrophobicContact CB-CD2 3.89Å; A219-F231 HydrophobicContact CB-CE2 3.83Å; E220-F231 WeakPolarHBondContact O-CZ 3.36Å; L222-F231 HydrophobicContact CD1-CE1 4.33Å; L222-F231 HydrophobicContact CG-CE1 4.14Å; L222-F231 HydrophobicContact CG-CZ 4.26Å; G229-F231 WeakPolarHBondContact O-CD2 3.49Å; F231-D328 WeakPolarHBondContact CD1-O 3.26Å; F231-E329 WeakPolarHBondContact CA-O 3.4Å; F231-E330 HydrophobicContact CD1-CB 3.86Å; F231-E330 HydrophobicContact CD1-CG 4.35Å; F231-E330 HydrophobicContact CE1-CB 3.52Å; F231-E330 HydrophobicContact CE1-CG 3.94Å; F231-E330 HydrophobicContact CE2-CG 4.16Å; F231-E330 HydrophobicContact CZ-CB 3.95Å; F231-E330 HydrophobicContact CZ-CG 3.83Å
232S98.9Very high97.3Very high0 Ų052.6 Ų52.60%033%0.333CS..EExtended strand (participates in β ladder)trans-75.6134.6173.8-164.70000111.3R215 V234 M242 D328 E329R215-S232 CarbonylContact O-C 3.49Å; R215-S232 WeakPolarHBondContact O-CA 3.37Å; S232-V234 PolarHBondContact OG-N 3.35Å; S232-V234 PolarHBondContact OG-O 2.85Å; S232-M242 WeakPolarHBondContact OG-CE 3.46Å; S232-D328 VanDerWaalsContact O-CA 3.28Å; S232-D328 WeakPolarHBondContact O-CA 3.32Å; S232-D328 PolarHBondContact O-N 2.95Å; S232-E329 PolarHBondContact N-O 3Å
233K98.8Very high97.4Very high92 Ų9246 Ų4640%0.430%0.299SS..SBendtrans-80-23.4171.2-73.4-174.7171.8170.80113S213 R215 V216 Y217S213-K233 PolarHBondContact O-NZ 3.05Å; R215-K233 PolarHBondContact O-N 2.72Å; V216-K233 WeakPolarHBondContact O-CE 3.47Å; V216-K233 PolarHBondContact O-NZ 2.64Å; Y217-K233 HydrophobicContact CD1-CG 3.61Å; Y217-K233 HydrophobicContact CE1-CG 4.36Å
234V98.1Very high97.6Very high64 Ų6443.4 Ų43.439%0.38829%0.285SS..SBendtrans-140.7151.3-167.8-70.20000110.3S232 V236S232-V234 PolarHBondContact OG-N 3.35Å; S232-V234 PolarHBondContact OG-O 2.85Å; V234-V236 HydrophobicContact CG2-CG1 3.9Å
235A98.6Very high98Very high66 Ų6638.5 Ų38.555%0.54525%0.25SS..  trans-71.1131.5170.700000109.6V325A235-V325 CarbonylContact C-O 3.58Å; A235-V325 VanDerWaalsContact CA-O 3.29Å; A235-V325 WeakPolarHBondContact CA-O 3.39Å
236V98.6Very high98.3Very high26 Ų2632.5 Ų32.516%0.15821%0.208CC..BIsolated β-bridgetrans-135.8156.1-177.3-650000111.3V234 T240 M242 T321 A324 V325V234-V236 HydrophobicContact CG2-CG1 3.9Å; V236-T240 HydrophobicContact CB-CG2 4.08Å; V236-T240 HydrophobicContact CG1-CG2 4.14Å; V236-M242 HydrophobicContact CB-SD 4.39Å; V236-M242 HydrophobicContact CG1-CE 4.26Å; V236-M242 HydrophobicContact CG1-SD 4.16Å; V236-M242 HydrophobicContact CG2-CE 3.91Å; V236-M242 HydrophobicContact CG2-SD 3.72Å; V236-T321 HydrophobicContact CG2-CG2 3.95Å; V236-A324 VanDerWaalsContact O-CA 3.24Å; V236-A324 WeakPolarHBondContact O-CA 3.42Å; V236-V325 HydrophobicContact CG2-CB 4.03Å; V236-V325 PolarHBondContact N-O 2.77Å; V236-V325 PolarHBondContact O-N 3.21Å
237G98.5Very high98.6Very high33 Ų3330.6 Ų30.634%0.3419%0.193SC..  trans-77.8176.6174.200000113.3T240 T321G237-T240 PolarHBondContact O-OG1 2.91Å; G237-T321 PolarHBondContact O-OG1 3.07Å
238P98.4Very high98.7Very high72 Ų7228.6 Ų28.647%0.46817%0.171SC..THydrogen-bonded Turntrans-60.6161.1167.628.4-35.1000111.7T240 T321P238-T240 PolarHBondContact O-N 3.26Å; P238-T321 WeakPolarHBondContact CA-OG1 3.33Å
239N98.1Very high98.7Very high108 Ų10826.3 Ų26.358%0.57816%0.158SC*.THydrogen-bonded Turntrans60.720.2178.4-57.6-38000114.9R320 T321N239-R320 PolarHBondContact O-NH1 3.02Å; N239-T321 WeakPolarHBondContact CA-O 3.26Å; N239-T321 PolarHBondContact N-O 2.9Å; N239-T321 PolarHBondContact N-OG1 3Å
240T98.8Very high98.7Very high35 Ų3526.8 Ų26.822%0.21516%0.161CC..  trans-87.9127179.1-53.90000109.9V236 G237 P238 M242 R320 T321V236-T240 HydrophobicContact CB-CG2 4.08Å; V236-T240 HydrophobicContact CG1-CG2 4.14Å; G237-T240 PolarHBondContact O-OG1 2.91Å; P238-T240 PolarHBondContact O-N 3.26Å; T240-M242 HydrophobicContact CG2-SD 3.8Å; T240-M242 PolarHBondContact O-N 2.97Å; T240-R320 CarbonylContact O-C 3.54Å; T240-R320 WeakPolarHBondContact O-CA 3.37Å; T240-T321 PolarHBondContact N-OG1 3.35Å; T240-T321 PolarHBondContact O-N 3.39Å
241V98.8Very high98.5Very high1 Ų130.1 Ų30.11%0.00618%0.181CC..EExtended strand (participates in β ladder)trans-70.7126.6170.2-179.50000108.7P149 Y211 F244 F308 C318 R320P149-V241 HydrophobicContact CB-CG2 4.34Å; P149-V241 HydrophobicContact CG-CB 4.33Å; P149-V241 HydrophobicContact CG-CG2 4.03Å; Y211-V241 HydrophobicContact CE1-CB 4.26Å; Y211-V241 HydrophobicContact CE1-CG1 4.11Å; Y211-V241 VanDerWaalsContact CE1-O 3.25Å; Y211-V241 WeakPolarHBondContact CE1-O 3.25Å; Y211-V241 PolarHBondContact OH-O 3.06Å; V241-F244 HydrophobicContact CG1-CE1 3.81Å; V241-F244 HydrophobicContact CG1-CZ 4.35Å; V241-F308 HydrophobicContact CG1-CD2 4.3Å; V241-F308 HydrophobicContact CG1-CE2 4.08Å; V241-F308 HydrophobicContact CG2-CD2 4.44Å; V241-F308 HydrophobicContact CG2-CE2 4.22Å; V241-C318 HydrophobicContact CG1-CB 3.87Å; V241-R320 VanDerWaalsContact CG2-CZ 3.49Å; V241-R320 VanDerWaalsContact CG2-NH1 3.35Å
242M98.8Very high98.2Very high0 Ų032.2 Ų32.20%019%0.191CC..EExtended strand (participates in β ladder)trans-108.8-38.7-175.7-62-55.9-73.600112.9R215 V216 S232 V236 T240 I319 T321 L331R215-M242 HydrophobicContact CB-CE 4.16Å; V216-M242 HydrophobicContact CG1-CB 4.01Å; V216-M242 HydrophobicContact CG1-CE 4.23Å; S232-M242 WeakPolarHBondContact OG-CE 3.46Å; V236-M242 HydrophobicContact CB-SD 4.39Å; V236-M242 HydrophobicContact CG1-CE 4.26Å; V236-M242 HydrophobicContact CG1-SD 4.16Å; V236-M242 HydrophobicContact CG2-CE 3.91Å; V236-M242 HydrophobicContact CG2-SD 3.72Å; T240-M242 HydrophobicContact CG2-SD 3.8Å; T240-M242 PolarHBondContact O-N 2.97Å; M242-I319 PolarHBondContact N-O 2.85Å; M242-T321 HydrophobicContact CG-CG2 3.56Å; M242-T321 HydrophobicContact SD-CG2 4Å; M242-L331 HydrophobicContact CB-CD1 3.79Å; M242-L331 HydrophobicContact CE-CD1 4.26Å; M242-L331 HydrophobicContact CG-CD1 4.08Å
243S98.9Very high98Very high0 Ų039.8 Ų39.80%023%0.227CC..EExtended strand (participates in β ladder)trans-156.6159.7-168.1176.50000111.6E212 G292 C318 I319E212-S243 VanDerWaalsContact OE1-CA 3.27Å; E212-S243 WeakPolarHBondContact OE1-CA 3.42Å; E212-S243 VanDerWaalsContact OE1-CB 3.29Å; E212-S243 WeakPolarHBondContact OE1-CB 3.24Å; E212-S243 PolarHBondContact OE1-OG 3.06Å; S243-G292 VanDerWaalsContact OG-CA 3.25Å; S243-G292 WeakPolarHBondContact OG-CA 3.47Å; S243-G292 PolarHBondContact OG-N 2.75Å; S243-C318 CarbonylContact O-C 3.57Å; S243-C318 VanDerWaalsContact O-CA 3.23Å; S243-C318 WeakPolarHBondContact O-CA 3.45Å; S243-C318 VanDerWaalsContact O-CB 3.3Å; S243-C318 WeakPolarHBondContact O-CB 3.45Å; S243-I319 PolarHBondContact O-N 3.25Å
244F98.9Very high97.7Very high0 Ų039.9 Ų39.90%023%0.228CC..EExtended strand (participates in β ladder)trans-113.1137.3-176.9-56.3-59.7000111.6Y148 D209 Y211 E212 V241 S290 L291 G292 F308 H310 I316 C318Y148-F244 HydrophobicContact CD1-CE2 4.44Å; Y148-F244 AromaticContact CD1-CZ 3.95Å; Y148-F244 HydrophobicContact CD1-CZ 3.95Å; Y148-F244 AromaticContact CE1-CE2 3.88Å; Y148-F244 HydrophobicContact CE1-CE2 3.88Å; Y148-F244 AromaticContact CE1-CZ 3.77Å; Y148-F244 HydrophobicContact CE1-CZ 3.77Å; D209-F244 HydrophobicContact CB-CD2 4.19Å; D209-F244 HydrophobicContact CB-CE2 4.43Å; D209-F244 VanDerWaalsContact OD1-CE2 3.32Å; D209-F244 WeakPolarHBondContact OD1-CE2 3.47Å; Y211-F244 AromaticContact CD1-CE2 3.77Å; Y211-F244 HydrophobicContact CD1-CE2 3.77Å; Y211-F244 AromaticContact CD1-CZ 3.59Å; Y211-F244 HydrophobicContact CD1-CZ 3.59Å; Y211-F244 HydrophobicContact CE1-CZ 4.09Å; Y211-F244 HydrophobicContact CG-CE2 4.46Å; Y211-F244 HydrophobicContact CG-CZ 4.34Å; E212-F244 HydrophobicContact CB-CD2 4.16Å; E212-F244 HydrophobicContact CB-CE2 4.27Å; E212-F244 PolarHBondContact OE1-N 3.05Å; V241-F244 HydrophobicContact CG1-CE1 3.81Å; V241-F244 HydrophobicContact CG1-CZ 4.35Å; F244-S290 WeakPolarHBondContact O-CB 3.46Å; F244-S290 PolarHBondContact O-OG 3.29Å; F244-L291 PolarHBondContact O-N 2.78Å; F244-G292 WeakPolarHBondContact O-CA 3.49Å; F244-G292 PolarHBondContact O-N 2.91Å; F244-F308 AromaticContact CD1-CD1 3.94Å; F244-F308 HydrophobicContact CD1-CD1 3.94Å; F244-F308 HydrophobicContact CD1-CE1 4.04Å; F244-F308 HydrophobicContact CD1-CG 4.21Å; F244-F308 HydrophobicContact CD1-CZ 4.4Å; F244-F308 AromaticContact CE1-CD1 3.75Å; F244-F308 HydrophobicContact CE1-CD1 3.75Å; F244-F308 HydrophobicContact CE1-CD2 4.02Å; F244-F308 AromaticContact CE1-CE1 3.42Å; F244-F308 HydrophobicContact CE1-CE1 3.42Å; F244-F308 VanDerWaalsContact CE1-CE1 3.42Å; F244-F308 AromaticContact CE1-CE2 3.74Å; F244-F308 HydrophobicContact CE1-CE2 3.74Å; F244-F308 HydrophobicContact CE1-CG 4.04Å; F244-F308 AromaticContact CE1-CZ 3.42Å; F244-F308 HydrophobicContact CE1-CZ 3.42Å; F244-F308 VanDerWaalsContact CE1-CZ 3.42Å; F244-F308 HydrophobicContact CZ-CE1 4.09Å; F244-F308 AromaticContact CZ-CZ 3.96Å; F244-F308 HydrophobicContact CZ-CZ 3.96Å; F244-H310 AromaticContact CD1-CD2 3.82Å; F244-H310 AromaticContact CD2-CD2 3.88Å; F244-H310 AromaticContact CD2-NE2 3.66Å; F244-H310 AromaticContact CE1-CD2 3.87Å; F244-H310 AromaticContact CE2-CD2 3.92Å; F244-H310 AromaticContact CE2-NE2 3.59Å; F244-H310 AromaticContact CG-CD2 3.84Å; F244-H310 AromaticContact CZ-CD2 3.92Å; F244-H310 AromaticContact CZ-NE2 3.96Å; F244-I316 HydrophobicContact CB-CD1 3.86Å; F244-I316 HydrophobicContact CD1-CD1 4.42Å; F244-I316 HydrophobicContact CG-CD1 4.45Å; F244-C318 HydrophobicContact CD1-CB 4.05Å; F244-C318 HydrophobicContact CE1-CB 4.44Å
245Y98.9Very high97.4Very high7 Ų737.3 Ų37.33%0.02721%0.213CC..EExtended strand (participates in β ladder)trans-106.676.8177.3-151.2-54.2000109.6N265 L267 I275 V277 G292 H293 Y305 K317Y245-N265 PolarHBondContact OH-O 3.31Å; Y245-L267 HydrophobicContact CD1-CB 4.29Å; Y245-L267 HydrophobicContact CD1-CD2 3.86Å; Y245-L267 HydrophobicContact CD2-CD2 3.5Å; Y245-L267 HydrophobicContact CE1-CB 3.92Å; Y245-L267 HydrophobicContact CE1-CD2 4.23Å; Y245-L267 HydrophobicContact CE2-CB 4.29Å; Y245-L267 HydrophobicContact CE2-CD2 3.88Å; Y245-L267 HydrophobicContact CG-CD2 3.48Å; Y245-L267 VanDerWaalsContact CG-CD2 3.48Å; Y245-I275 HydrophobicContact CD1-CG2 3.85Å; Y245-I275 HydrophobicContact CE1-CG2 4.14Å; Y245-V277 HydrophobicContact CE1-CG2 4.18Å; Y245-G292 VanDerWaalsContact CD2-C 3.5Å; Y245-H293 HydrophobicContact CE1-CB 3.98Å; Y245-H293 HydrophobicContact CE2-CB 4.05Å; Y245-Y305 HydrophobicContact CD2-CD1 4.35Å; Y245-Y305 AromaticContact CD2-CE1 3.62Å; Y245-Y305 HydrophobicContact CD2-CE1 3.62Å; Y245-Y305 AromaticContact CE2-CE1 3.92Å; Y245-Y305 HydrophobicContact CE2-CE1 3.92Å; Y245-K317 WeakPolarHBondContact CA-O 3.26Å; Y245-K317 WeakPolarHBondContact CB-O 3.49Å; Y245-K317 PolarHBondContact N-O 2.84Å
246N98.9Very high96.9Very high0 Ų039.6 Ų39.60%022%0.216CC..  trans-91.4154167.2177.557.8000110.6I201 V277 Y287 S290 F313 I316I201-N246 PolarHBondContact O-ND2 3.49Å; I201-N246 VanDerWaalsContact O-ND2 3.12Å; N246-V277 WeakPolarHBondContact O-CG2 3.29Å; N246-Y287 PolarHBondContact ND2-OH 2.83Å; N246-S290 PolarHBondContact N-OG 2.83Å; N246-F313 HydrophobicContact CB-CB 4.09Å; N246-F313 HydrophobicContact CB-CD1 3.96Å; N246-F313 HydrophobicContact CB-CD2 3.99Å; N246-F313 HydrophobicContact CB-CE1 4.39Å; N246-F313 HydrophobicContact CB-CE2 4.44Å; N246-F313 HydrophobicContact CB-CG 3.74Å; N246-F313 WeakPolarHBondContact ND2-CD1 3.14Å; N246-I316 HydrophobicContact CB-CD1 4.39Å; N246-I316 HydrophobicContact CB-CG2 4.37Å
247G98.8Very high96.5Very high0 Ų043 Ų430%024%0.241CC..  trans-174.7176.4-176.700000110.5S196 I275 D276S196-G247 WeakPolarHBondContact CB-O 3.36Å; S196-G247 PolarHBondContact OG-O 3.43Å; G247-I275 VanDerWaalsContact CA-CG2 3.49Å; G247-D276 CarbonylContact C-O 3.53Å; G247-D276 WeakPolarHBondContact CA-O 3.33Å
248V98.8Very high96.1Very high7 Ų744.3 Ų44.34%0.04224%0.236CC..EExtended strand (participates in β ladder)trans-64.2155.1169.2-62.10000110.2T197 I201 I250 I275 D276 P278T197-V248 CarbonylContact O-C 3.49Å; T197-V248 VanDerWaalsContact O-CA 3.24Å; T197-V248 WeakPolarHBondContact O-CA 3.2Å; T197-V248 VanDerWaalsContact O-CB 3.31Å; T197-V248 WeakPolarHBondContact O-CB 3.46Å; I201-V248 HydrophobicContact CB-CG1 3.98Å; V248-I250 HydrophobicContact CG2-CG2 4.32Å; V248-I275 CarbonylContact O-C 3.45Å; V248-I275 VanDerWaalsContact O-CA 3.32Å; V248-I275 WeakPolarHBondContact O-CA 3.41Å; V248-D276 HydrophobicContact CG2-CB 3.92Å; V248-D276 WeakPolarHBondContact CG2-O 3.25Å; V248-D276 PolarHBondContact N-O 3.15Å; V248-D276 PolarHBondContact O-N 3.4Å; V248-P278 HydrophobicContact CG2-CG 4.09Å
249R98.7Very high95.6Very high31 Ų3146.2 Ų46.212%0.11724%0.242CC..EExtended strand (participates in β ladder)trans-109.6108.1-176.5-64.2172-171.5-90.1-0.1109.9S196 T197 S198 L269 T273 F313 P315S196-R249 WeakPolarHBondContact O-CD 3.33Å; S196-R249 PolarHBondContact OG-NE 3.36Å; T197-R249 PolarHBondContact O-N 3.18Å; S198-R249 WeakPolarHBondContact CA-O 3.3Å; S198-R249 VanDerWaalsContact CB-O 3.29Å; S198-R249 WeakPolarHBondContact CB-O 3.36Å; R249-L269 VanDerWaalsContact NH1-CD2 3.26Å; R249-T273 HydrophobicContact CB-CG2 3.87Å; R249-T273 HydrophobicContact CG-CG2 4.12Å; R249-F313 PolarHBondContact NH2-O 3.02Å; R249-P315 VanDerWaalsContact CZ-O 3.3Å; R249-P315 PolarHBondContact NH1-O 2.59Å; R249-P315 PolarHBondContact NH2-O 3.41Å
250I97.8Very high94.9Very high11 Ų1145 Ų456%0.05623%0.229CC..EExtended strand (participates in β ladder)trans-121.6170.7-178.859.2178.7000110.4V248 V255 V274 D276V248-I250 HydrophobicContact CG2-CG2 4.32Å; I250-V255 HydrophobicContact CD1-CG2 3.4Å; I250-V255 VanDerWaalsContact CD1-CG2 3.4Å; I250-V255 HydrophobicContact CG1-CG2 3.85Å; I250-V274 HydrophobicContact CG1-CB 4.19Å; I250-V274 PolarHBondContact N-O 3.04Å; I250-V274 PolarHBondContact O-N 2.79Å; I250-D276 HydrophobicContact CD1-CB 3.83Å; I250-D276 HydrophobicContact CG1-CB 4.36Å
251T96.7Very high94.3Very high69 Ų6947.4 Ų47.442%0.42325%0.253SS..EExtended strand (participates in β ladder)trans-90.6155.5-178.965.70000111.5Q253 E254 V255T251-Q253 PolarHBondContact O-N 3.31Å; T251-E254 PolarHBondContact O-N 2.81Å; T251-E254 VanDerWaalsContact O-N 3.17Å; T251-E254 PolarHBondContact OG1-N 2.8Å; T251-V255 PolarHBondContact O-N 3.43Å
252H92.5Very high93.8Very high54 Ų5452.3 Ų52.325%0.2528%0.278CS..Hα-helixtrans-54.8-40.8169.8-72.9-85.9000111.9E254 V255 D256 S268 D270 E271 V274H252-E254 VanDerWaalsContact C-N 3.31Å; H252-E254 PolarHBondContact O-N 3.47Å; H252-V255 PolarHBondContact O-N 2.83Å; H252-V255 VanDerWaalsContact O-N 3.14Å; H252-D256 WeakPolarHBondContact O-CB 3.29Å; H252-D256 PolarHBondContact O-N 3.14Å; H252-S268 PolarHBondContact CE1-OG 2.91Å; H252-S268 VanDerWaalsContact CE1-OG 3.31Å; H252-D270 PolarHBondContact NE2-O 2.97Å; H252-E271 PolarHBondContact CD2-O 3.28Å; H252-V274 HydrophobicContact CB-CG2 4.45Å; H252-V274 VanDerWaalsContact CE1-CG2 3.47Å; H252-V274 WeakPolarHBondContact CE1-CG2 3.4Å; H252-V274 WeakPolarHBondContact ND1-CG2 3.5Å
253Q92.8Very high93.5Very high160 Ų16052.4 Ų52.475%0.74828%0.279SS*.Hα-helixtrans-59.3-38.9178.1-173.9178.122.300113.2T251 S257T251-Q253 PolarHBondContact O-N 3.31Å; Q253-S257 VanDerWaalsContact O-CB 3.25Å; Q253-S257 WeakPolarHBondContact O-CB 3.3Å; Q253-S257 PolarHBondContact O-N 2.94Å; Q253-S257 PolarHBondContact O-OG 3.27Å
254E93.4Very high93.1Very high93 Ų9354.7 Ų54.744%0.43530%0.303SS..Hα-helixtrans-67.5-42177.2-174.7176.4160.700111.4T251 H252 S257 R258T251-E254 PolarHBondContact O-N 2.81Å; T251-E254 VanDerWaalsContact O-N 3.17Å; T251-E254 PolarHBondContact OG1-N 2.8Å; H252-E254 VanDerWaalsContact C-N 3.31Å; H252-E254 PolarHBondContact O-N 3.47Å; E254-S257 PolarHBondContact O-OG 3.35Å; E254-R258 WeakPolarHBondContact O-CG 3.47Å; E254-R258 PolarHBondContact O-N 3.38Å
255V91.8Very high93Very high10 Ų1056.4 Ų56.46%0.06131%0.312CS..Hα-helixtrans-66.6-43179.2174.90000111.7I250 T251 H252 S257 N263 T266 V274I250-V255 HydrophobicContact CD1-CG2 3.4Å; I250-V255 VanDerWaalsContact CD1-CG2 3.4Å; I250-V255 HydrophobicContact CG1-CG2 3.85Å; T251-V255 PolarHBondContact O-N 3.43Å; H252-V255 PolarHBondContact O-N 2.83Å; H252-V255 VanDerWaalsContact O-N 3.14Å; V255-S257 VanDerWaalsContact C-N 3.32Å; V255-S257 PolarHBondContact O-N 3.19Å; V255-N263 PolarHBondContact O-ND2 3.38Å; V255-T266 HydrophobicContact CG1-CG2 4.1Å; V255-T266 HydrophobicContact CG2-CG2 4.07Å; V255-V274 HydrophobicContact CG2-CB 4.05Å; V255-V274 HydrophobicContact CG2-CG1 3.94Å; V255-V274 HydrophobicContact CG2-CG2 4.21Å
256D88.8Confident92.8Very high115 Ų11557.5 Ų57.562%0.61532%0.319SS*.Hα-helixtrans-73-24.8-177.9-66.4-18.3000112.9H252H252-D256 WeakPolarHBondContact O-CB 3.29Å; H252-D256 PolarHBondContact O-N 3.14Å
257S89.6Confident92.7Very high98 Ų9858.3 Ų58.369%0.68532%0.323SS*.Hα-helixtrans-94.2-12.1-177.362.60000114.5Q253 E254 V255Q253-S257 VanDerWaalsContact O-CB 3.25Å; Q253-S257 WeakPolarHBondContact O-CB 3.3Å; Q253-S257 PolarHBondContact O-N 2.94Å; Q253-S257 PolarHBondContact O-OG 3.27Å; E254-S257 PolarHBondContact O-OG 3.35Å; V255-S257 VanDerWaalsContact C-N 3.32Å; V255-S257 PolarHBondContact O-N 3.19Å
258R90.4Very high92.6Very high59 Ų5960.7 Ų60.722%0.22334%0.34CS..SBendtrans-96.3169.4-179.974.4-173.5-172.2171.77.7112.6E254 W260 L262 N263 D276E254-R258 WeakPolarHBondContact O-CG 3.47Å; E254-R258 PolarHBondContact O-N 3.38Å; R258-W260 PolarHBondContact O-N 2.75Å; R258-L262 PolarHBondContact NH2-O 3.36Å; R258-N263 VanDerWaalsContact CZ-OD1 3.24Å; R258-N263 PolarHBondContact NE-OD1 3.26Å; R258-N263 PolarHBondContact NH2-OD1 3.24Å; R258-D276 IonicContact CZ-OD2 3.38Å; R258-D276 IonicContact NH1-OD2 3.32Å; R258-D276 PolarHBondContact NH1-OD2 2.84Å; R258-D276 VanDerWaalsContact NH1-OD2 3.07Å; R258-D276 IonicContact NH2-OD1 2.7Å; R258-D276 IonicContact NH2-OD2 3.41Å; R258-D276 PolarHBondContact NH2-OD2 2.8Å
259D88.5Confident92.4Very high112 Ų11260.9 Ų60.960%0.59934%0.341SS*.  trans-62.4132.4177.5-167.8-30.6000110.5A261 L262D259-A261 PolarHBondContact O-N 2.9Å; D259-A261 VanDerWaalsContact O-N 3.12Å; D259-A261 WeakPolarHBondContact OD1-CB 3.34Å; D259-A261 PolarHBondContact OD1-N 3.23Å; D259-L262 WeakPolarHBondContact O-CB 3.43Å; D259-L262 PolarHBondContact O-N 2.95Å
260W82.3Confident92.2Very high83 Ų8362.8 Ų62.831%0.31435%0.354SS..G310 helixtrans-58.5-24.6178.6-156.9-94.1000113.2R258 L262 N263 Y337 E348 P350R258-W260 PolarHBondContact O-N 2.75Å; W260-L262 PolarHBondContact O-N 3.38Å; W260-L262 VanDerWaalsContact O-N 3.12Å; W260-N263 HydrophobicContact CD2-CB 4.5Å; W260-N263 PolarHBondContact O-N 2.76Å; W260-Y337 HydrophobicContact CH2-CE1 4.47Å; W260-Y337 HydrophobicContact CZ2-CD1 4.09Å; W260-Y337 AromaticContact CZ2-CE1 3.78Å; W260-Y337 HydrophobicContact CZ2-CE1 3.78Å; W260-E348 HydrophobicContact CH2-CG 3.95Å; W260-E348 HydrophobicContact CZ3-CG 4.17Å; W260-P350 VanDerWaalsContact NE1-CD 3.29Å; W260-P350 VanDerWaalsContact NE1-CG 3.32Å
261A86.3Confident92Very high85 Ų8571.4 Ų71.470%0.70239%0.393SS*.G310 helixtrans-58-21.8173.100000113.3D259D259-A261 PolarHBondContact O-N 2.9Å; D259-A261 VanDerWaalsContact O-N 3.12Å; D259-A261 WeakPolarHBondContact OD1-CB 3.34Å; D259-A261 PolarHBondContact OD1-N 3.23Å
262L89.1Confident91.8Very high105 Ų10575.6 Ų75.655%0.5541%0.408SS..G310 helixtrans-90.9-8.6177.2-56.9175.5000113.2R258 D259 W260R258-L262 PolarHBondContact NH2-O 3.36Å; D259-L262 WeakPolarHBondContact O-CB 3.43Å; D259-L262 PolarHBondContact O-N 2.95Å; W260-L262 PolarHBondContact O-N 3.38Å; W260-L262 VanDerWaalsContact O-N 3.12Å
263N91.8Very high92Very high1 Ų174.6 Ų74.61%0.00541%0.406CS..  trans-97.519.4-172-66.5-15.5000113.3V255 R258 W260 N265 T266V255-N263 PolarHBondContact O-ND2 3.38Å; R258-N263 VanDerWaalsContact CZ-OD1 3.24Å; R258-N263 PolarHBondContact NE-OD1 3.26Å; R258-N263 PolarHBondContact NH2-OD1 3.24Å; W260-N263 HydrophobicContact CD2-CB 4.5Å; W260-N263 PolarHBondContact O-N 2.76Å; N263-N265 PolarHBondContact O-N 2.84Å; N263-T266 HydrophobicContact CB-CG2 4.28Å; N263-T266 PolarHBondContact O-OG1 2.92Å; N263-T266 VanDerWaalsContact O-OG1 3.07Å
264G90.5Very high92.3Very high49 Ų4967.1 Ų67.151%0.50537%0.371SS..THydrogen-bonded Turntrans-62.9-29.6-177.900000113.9
265N96.1Very high92.5Very high35 Ų3562.7 Ų62.719%0.18735%0.351CS..THydrogen-bonded Turntrans-122.223.3-176-61.2-26.8000113Y245 N263 V277 N282Y245-N265 PolarHBondContact OH-O 3.31Å; N263-N265 PolarHBondContact O-N 2.84Å; N265-V277 HydrophobicContact CB-CB 3.97Å; N265-V277 PolarHBondContact ND2-O 3.2Å; N265-V277 PolarHBondContact O-N 2.71Å; N265-N282 WeakPolarHBondContact ND2-CB 3.47Å
266T95.9Very high92.8Very high31 Ų3162.4 Ų62.419%0.1935%0.349CS..EExtended strand (participates in β ladder)trans-84.7130.1176.751.90000110.7V255 N263 V274 I275 D276V255-T266 HydrophobicContact CG1-CG2 4.1Å; V255-T266 HydrophobicContact CG2-CG2 4.07Å; N263-T266 HydrophobicContact CB-CG2 4.28Å; N263-T266 PolarHBondContact O-OG1 2.92Å; N263-T266 VanDerWaalsContact O-OG1 3.07Å; T266-V274 HydrophobicContact CG2-CG1 4.18Å; T266-I275 CarbonylContact C-O 3.52Å; T266-I275 WeakPolarHBondContact CA-O 3.22Å; T266-D276 HydrophobicContact CG2-CB 4.03Å
267L96.3Very high93.3Very high16 Ų1657 Ų578%0.08432%0.32CS..EExtended strand (participates in β ladder)trans-132.3117.9177.617865000109.6Y245 L269 I275 Y305 K317Y245-L267 HydrophobicContact CD1-CB 4.29Å; Y245-L267 HydrophobicContact CD1-CD2 3.86Å; Y245-L267 HydrophobicContact CD2-CD2 3.5Å; Y245-L267 HydrophobicContact CE1-CB 3.92Å; Y245-L267 HydrophobicContact CE1-CD2 4.23Å; Y245-L267 HydrophobicContact CE2-CB 4.29Å; Y245-L267 HydrophobicContact CE2-CD2 3.88Å; Y245-L267 HydrophobicContact CG-CD2 3.48Å; Y245-L267 VanDerWaalsContact CG-CD2 3.48Å; L267-L269 PolarHBondContact O-N 3.2Å; L267-I275 PolarHBondContact N-O 3.3Å; L267-I275 PolarHBondContact O-N 3.3Å; L267-Y305 HydrophobicContact CD1-CD2 3.59Å; L267-Y305 HydrophobicContact CD1-CE2 3.65Å; L267-Y305 HydrophobicContact CD1-CG 4.04Å; L267-Y305 HydrophobicContact CD2-CD1 4Å; L267-Y305 HydrophobicContact CD2-CD2 4.5Å; L267-Y305 HydrophobicContact CD2-CE1 4.11Å; L267-Y305 HydrophobicContact CD2-CG 4.2Å; L267-K317 HydrophobicContact CD1-CD 4.27Å; L267-K317 HydrophobicContact CD2-CB 3.8Å; L267-K317 HydrophobicContact CD2-CD 3.74Å; L267-K317 HydrophobicContact CD2-CG 4.29Å; L267-K317 HydrophobicContact CG-CD 3.95Å
268S96.4Very high93.7Very high50 Ų5054.1 Ų54.135%0.3530%0.299SS..EExtended strand (participates in β ladder)trans-59.6126.1173.8176.80000110.6H252 D270 K317H252-S268 PolarHBondContact CE1-OG 2.91Å; H252-S268 VanDerWaalsContact CE1-OG 3.31Å; S268-D270 PolarHBondContact OG-O 3.27Å; S268-K317 WeakPolarHBondContact O-CD 3.41Å; S268-K317 WeakPolarHBondContact O-CE 3.39Å; S268-K317 PolarHBondContact O-NZ 3.41Å
269L95.3Very high94Very high11 Ų1158.7 Ų58.76%0.05832%0.323CS..  trans-87.5-53.2173.3178.362000110.1R249 L267 T273 I275 M307 K317R249-L269 VanDerWaalsContact NH1-CD2 3.26Å; L267-L269 PolarHBondContact O-N 3.2Å; L269-T273 HydrophobicContact CB-CG2 4.42Å; L269-T273 WeakPolarHBondContact CB-O 3.4Å; L269-T273 HydrophobicContact CD2-CG2 4.18Å; L269-T273 PolarHBondContact N-O 2.91Å; L269-I275 HydrophobicContact CB-CD1 4.17Å; L269-I275 HydrophobicContact CB-CG1 4.15Å; L269-I275 HydrophobicContact CD1-CD1 4.02Å; L269-I275 HydrophobicContact CD2-CD1 4.2Å; L269-I275 HydrophobicContact CD2-CG1 4.44Å; L269-I275 HydrophobicContact CG-CD1 4.37Å; L269-M307 HydrophobicContact CD1-CE 3.81Å; L269-M307 HydrophobicContact CD1-SD 4.27Å; L269-K317 HydrophobicContact CD1-CG 4.15Å
270D94.4Very high94.4Very high72 Ų7256.5 Ų56.539%0.38532%0.315SS..SBendtrans-149.2-171.2-178.354.552000109.6H252 S268 E272 T273H252-D270 PolarHBondContact NE2-O 2.97Å; S268-D270 PolarHBondContact OG-O 3.27Å; D270-E272 PolarHBondContact O-N 3.41Å; D270-E272 WeakPolarHBondContact OD1-CA 3.5Å; D270-E272 PolarHBondContact OD1-N 3.1Å; D270-T273 PolarHBondContact N-O 2.97Å; D270-T273 WeakPolarHBondContact OD1-CB 3.17Å; D270-T273 PolarHBondContact OD1-N 2.82Å; D270-T273 PolarHBondContact OD1-OG1 2.83Å
271E92.6Very high95.1Very high191 Ų19156 Ų5689%0.89331%0.313SS*.SBendtrans-66.2-18.8-178.1-61.7-173.217500113.8H252H252-E271 PolarHBondContact CD2-O 3.28Å
272E93.4Very high95.7Very high157 Ų15753.5 Ų53.573%0.73429%0.288SS*.SBendtrans-107-31.1-175.3-60-172.5172.500112.4D270D270-E272 PolarHBondContact O-N 3.41Å; D270-E272 WeakPolarHBondContact OD1-CA 3.5Å; D270-E272 PolarHBondContact OD1-N 3.1Å
273T96.8Very high96.1Very high33 Ų3352.8 Ų52.820%0.20228%0.282CS..EExtended strand (participates in β ladder)trans-119.6133.3-166.3-52.40000112.4R249 L269 D270R249-T273 HydrophobicContact CB-CG2 3.87Å; R249-T273 HydrophobicContact CG-CG2 4.12Å; L269-T273 HydrophobicContact CB-CG2 4.42Å; L269-T273 WeakPolarHBondContact CB-O 3.4Å; L269-T273 HydrophobicContact CD2-CG2 4.18Å; L269-T273 PolarHBondContact N-O 2.91Å; D270-T273 PolarHBondContact N-O 2.97Å; D270-T273 WeakPolarHBondContact OD1-CB 3.17Å; D270-T273 PolarHBondContact OD1-N 2.82Å; D270-T273 PolarHBondContact OD1-OG1 2.83Å
274V97.8Very high96.4Very high4 Ų455.2 Ų55.22%0.02430%0.297CS..EExtended strand (participates in β ladder)trans-111.5132.1165.8-178.20000108.9I250 H252 V255 T266I250-V274 HydrophobicContact CG1-CB 4.19Å; I250-V274 PolarHBondContact N-O 3.04Å; I250-V274 PolarHBondContact O-N 2.79Å; H252-V274 HydrophobicContact CB-CG2 4.45Å; H252-V274 VanDerWaalsContact CE1-CG2 3.47Å; H252-V274 WeakPolarHBondContact CE1-CG2 3.4Å; H252-V274 WeakPolarHBondContact ND1-CG2 3.5Å; V255-V274 HydrophobicContact CG2-CB 4.05Å; V255-V274 HydrophobicContact CG2-CG1 3.94Å; V255-V274 HydrophobicContact CG2-CG2 4.21Å; T266-V274 HydrophobicContact CG2-CG1 4.18Å
275I98.6Very high96.7Very high0 Ų057 Ų570%030%0.301CS..EExtended strand (participates in β ladder)trans-85.6133.1169.3-67.2175.6000108.4Y245 G247 V248 T266 L267 L269 I316Y245-I275 HydrophobicContact CD1-CG2 3.85Å; Y245-I275 HydrophobicContact CE1-CG2 4.14Å; G247-I275 VanDerWaalsContact CA-CG2 3.49Å; V248-I275 CarbonylContact O-C 3.45Å; V248-I275 VanDerWaalsContact O-CA 3.32Å; V248-I275 WeakPolarHBondContact O-CA 3.41Å; T266-I275 CarbonylContact C-O 3.52Å; T266-I275 WeakPolarHBondContact CA-O 3.22Å; L267-I275 PolarHBondContact N-O 3.3Å; L267-I275 PolarHBondContact O-N 3.3Å; L269-I275 HydrophobicContact CB-CD1 4.17Å; L269-I275 HydrophobicContact CB-CG1 4.15Å; L269-I275 HydrophobicContact CD1-CD1 4.02Å; L269-I275 HydrophobicContact CD2-CD1 4.2Å; L269-I275 HydrophobicContact CD2-CG1 4.44Å; L269-I275 HydrophobicContact CG-CD1 4.37Å; I275-I316 HydrophobicContact CD1-CB 4.14Å; I275-I316 HydrophobicContact CD1-CG2 4.16Å
276D98.6Very high96.8Very high3 Ų360.9 Ų60.92%0.01632%0.316CS..EExtended strand (participates in β ladder)trans-131.7144.7176.6-170.415.5000111.6G247 V248 I250 R258 T266 P278G247-D276 CarbonylContact C-O 3.53Å; G247-D276 WeakPolarHBondContact CA-O 3.33Å; V248-D276 HydrophobicContact CG2-CB 3.92Å; V248-D276 WeakPolarHBondContact CG2-O 3.25Å; V248-D276 PolarHBondContact N-O 3.15Å; V248-D276 PolarHBondContact O-N 3.4Å; I250-D276 HydrophobicContact CD1-CB 3.83Å; I250-D276 HydrophobicContact CG1-CB 4.36Å; R258-D276 IonicContact CZ-OD2 3.38Å; R258-D276 IonicContact NH1-OD2 3.32Å; R258-D276 PolarHBondContact NH1-OD2 2.84Å; R258-D276 VanDerWaalsContact NH1-OD2 3.07Å; R258-D276 IonicContact NH2-OD1 2.7Å; R258-D276 IonicContact NH2-OD2 3.41Å; R258-D276 PolarHBondContact NH2-OD2 2.8Å; T266-D276 HydrophobicContact CG2-CB 4.03Å; D276-P278 VanDerWaalsContact C-CD 3.44Å; D276-P278 VanDerWaalsContact O-CD 3.26Å; D276-P278 WeakPolarHBondContact O-CD 3.5Å
277V98.6Very high97Very high1 Ų159.4 Ų59.41%0.00631%0.307CS..  trans-114.680.3169.8-172.80000108.3I201 Y245 N246 N265 Y281 Y287 H293I201-V277 HydrophobicContact CD1-CG1 4.12Å; I201-V277 HydrophobicContact CD1-CG2 4.43Å; Y245-V277 HydrophobicContact CE1-CG2 4.18Å; N246-V277 WeakPolarHBondContact O-CG2 3.29Å; N265-V277 HydrophobicContact CB-CB 3.97Å; N265-V277 PolarHBondContact ND2-O 3.2Å; N265-V277 PolarHBondContact O-N 2.71Å; V277-Y281 WeakPolarHBondContact CG1-O 3.41Å; V277-Y287 HydrophobicContact CG1-CD1 4.3Å; V277-H293 HydrophobicContact CB-CB 4.14Å; V277-H293 HydrophobicContact CG2-CB 3.77Å
278P97.8Very high97.1Very high39 Ų3959.9 Ų59.925%0.25331%0.312SS..  trans-73.5166.5-17531-37000111.5V248 D276 Y281 N282V248-P278 HydrophobicContact CG2-CG 4.09Å; D276-P278 VanDerWaalsContact C-CD 3.44Å; D276-P278 VanDerWaalsContact O-CD 3.26Å; D276-P278 WeakPolarHBondContact O-CD 3.5Å; P278-Y281 HydrophobicContact CG-CD2 4.42Å; P278-Y281 WeakPolarHBondContact O-CA 3.47Å; P278-Y281 WeakPolarHBondContact O-CB 3.32Å; P278-Y281 PolarHBondContact O-N 2.86Å; P278-N282 PolarHBondContact O-N 2.79Å
279E95.9Very high97.2Very high154 Ų15457.5 Ų57.572%0.7230%0.295SS*.THydrogen-bonded Turntrans-57.1141.1164.8-71.3-168.6176.400110.8
280P97.3Very high97.4Very high67 Ų6757 Ų5744%0.43529%0.293SS..THydrogen-bonded Turncis-91.27.9338.3-37.2000114N282 H283 K286P280-N282 VanDerWaalsContact C-N 3.29Å; P280-N282 PolarHBondContact O-N 2.92Å; P280-N282 PolarHBondContact O-OD1 2.78Å; P280-H283 PolarHBondContact O-N 3.41Å; P280-K286 HydrophobicContact CB-CG 4.31Å; P280-K286 VanDerWaalsContact O-CB 3.3Å; P280-K286 WeakPolarHBondContact O-CB 3.18Å
281Y98.5Very high97.6Very high71 Ų7154.6 Ų54.628%0.27828%0.28SS..THydrogen-bonded Turntrans-77.7-11.7-172.4-56.8-58000113.8I201 V277 P278 H283 Y287I201-Y281 HydrophobicContact CB-CD2 4.25Å; I201-Y281 HydrophobicContact CB-CE2 4.31Å; I201-Y281 HydrophobicContact CD1-CD2 4.25Å; I201-Y281 HydrophobicContact CD1-CG 4.19Å; I201-Y281 HydrophobicContact CG2-CD1 3.97Å; I201-Y281 HydrophobicContact CG2-CD2 3.81Å; I201-Y281 HydrophobicContact CG2-CE1 3.88Å; I201-Y281 HydrophobicContact CG2-CE2 3.72Å; I201-Y281 HydrophobicContact CG2-CG 3.92Å; V277-Y281 WeakPolarHBondContact CG1-O 3.41Å; P278-Y281 HydrophobicContact CG-CD2 4.42Å; P278-Y281 WeakPolarHBondContact O-CA 3.47Å; P278-Y281 WeakPolarHBondContact O-CB 3.32Å; P278-Y281 PolarHBondContact O-N 2.86Å; Y281-H283 PolarHBondContact O-N 3.25Å; Y281-H283 VanDerWaalsContact O-N 3.15Å; Y281-Y287 WeakPolarHBondContact O-CB 3.44Å
282N96.9Very high97.9Very high33 Ų3345.5 Ų45.518%0.17624%0.237CC..THydrogen-bonded Turntrans-63.4-10.516666.4-33.5000113.1N265 P278 P280 K294N265-N282 WeakPolarHBondContact ND2-CB 3.47Å; P278-N282 PolarHBondContact O-N 2.79Å; P280-N282 VanDerWaalsContact C-N 3.29Å; P280-N282 PolarHBondContact O-N 2.92Å; P280-N282 PolarHBondContact O-OD1 2.78Å; N282-K294 VanDerWaalsContact O-CE 3.3Å; N282-K294 WeakPolarHBondContact O-CE 3.23Å; N282-K294 PolarHBondContact O-NZ 3.02Å
283H98Very high98.1Very high90 Ų9038.4 Ų38.442%0.41720%0.204SC..SBendtrans-98.3128.3174.2-61.5-73000111.6P280 Y281 S285 K286 Y287P280-H283 PolarHBondContact O-N 3.41Å; Y281-H283 PolarHBondContact O-N 3.25Å; Y281-H283 VanDerWaalsContact O-N 3.15Å; H283-S285 PolarHBondContact O-N 2.7Å; H283-K286 HydrophobicContact CB-CG 4.36Å; H283-K286 WeakPolarHBondContact O-CA 3.29Å; H283-K286 WeakPolarHBondContact O-CB 3.38Å; H283-K286 PolarHBondContact O-N 2.93Å; H283-Y287 PolarHBondContact O-N 3.43Å
284V97.9Very high98.2Very high52 Ų5238 Ų3832%0.31520%0.199SC..THydrogen-bonded Turntrans-59.6-23.1-179.5-63.80000114.2V218 K286 Y287 L291V218-V284 HydrophobicContact CB-CG1 4.28Å; V218-V284 HydrophobicContact CG1-CG1 4.22Å; V218-V284 HydrophobicContact CG2-CG1 4.02Å; V284-K286 PolarHBondContact O-N 3.32Å; V284-Y287 WeakPolarHBondContact CA-O 3.16Å; V284-L291 HydrophobicContact CG1-CD2 4.23Å
285S98Very high98.3Very high86 Ų8637.8 Ų37.860%0.60120%0.198SC*.THydrogen-bonded Turntrans-74.4-10.8174.464.50000114H283H283-S285 PolarHBondContact O-N 2.7Å
286K98.6Very high98.2Very high117 Ų11738.8 Ų38.851%0.50920%0.204SC..THydrogen-bonded Turntrans-115.9-28.8179.9-61.9-59.6-176.5-175.50112.5L206 P280 H283 V284L206-K286 VanDerWaalsContact CD2-C 3.49Å; P280-K286 HydrophobicContact CB-CG 4.31Å; P280-K286 VanDerWaalsContact O-CB 3.3Å; P280-K286 WeakPolarHBondContact O-CB 3.18Å; H283-K286 HydrophobicContact CB-CG 4.36Å; H283-K286 WeakPolarHBondContact O-CA 3.29Å; H283-K286 WeakPolarHBondContact O-CB 3.38Å; H283-K286 PolarHBondContact O-N 2.93Å; V284-K286 PolarHBondContact O-N 3.32Å
287Y98.8Very high98.1Very high0 Ų038.9 Ų38.90%020%0.204CC..  trans-148.2121.8176.5176-100.6000110.6I201 A205 N246 V277 Y281 H283 V284 A289 S290 H293I201-Y287 HydrophobicContact CD1-CD1 4.23Å; I201-Y287 HydrophobicContact CD1-CD2 3.92Å; I201-Y287 HydrophobicContact CD1-CE1 4.03Å; I201-Y287 HydrophobicContact CD1-CE2 3.69Å; I201-Y287 HydrophobicContact CD1-CG 4.19Å; I201-Y287 HydrophobicContact CG1-CD2 4.23Å; I201-Y287 HydrophobicContact CG1-CE2 3.72Å; I201-Y287 HydrophobicContact CG2-CD2 4Å; I201-Y287 HydrophobicContact CG2-CE2 4.15Å; A205-Y287 HydrophobicContact CB-CD2 3.96Å; A205-Y287 CarbonylContact O-C 3.58Å; A205-Y287 WeakPolarHBondContact O-CA 3.43Å; N246-Y287 PolarHBondContact ND2-OH 2.83Å; V277-Y287 HydrophobicContact CG1-CD1 4.3Å; Y281-Y287 WeakPolarHBondContact O-CB 3.44Å; H283-Y287 PolarHBondContact O-N 3.43Å; V284-Y287 WeakPolarHBondContact CA-O 3.16Å; Y287-A289 HydrophobicContact CD2-CB 4.26Å; Y287-A289 HydrophobicContact CE2-CB 3.67Å; Y287-S290 WeakPolarHBondContact CE1-O 3.27Å; Y287-S290 WeakPolarHBondContact OH-CB 3.49Å; Y287-S290 PolarHBondContact OH-OG 3.44Å; Y287-H293 AromaticContact CD1-CE1 3.81Å; Y287-H293 AromaticContact CE1-CE1 3.98Å
288C98.6Very high98Very high27 Ų2739.7 Ų39.718%0.18221%0.21CC..  trans-139.316.3174.362.80000112A205 P208 S290 L291A205-C288 PolarHBondContact O-N 3.4Å; P208-C288 WeakPolarHBondContact CA-O 3.19Å; C288-S290 PolarHBondContact O-N 3.06Å; C288-L291 HydrophobicContact CB-CD2 4.37Å
289A98.8Very high97.9Very high0 Ų039.4 Ų39.40%021%0.205CC..SBendtrans-65-30.4175.500000112.4A205 L207 D209 Y287 F313A205-A289 PolarHBondContact O-N 3.09Å; A205-A289 VanDerWaalsContact O-N 3.11Å; L207-A289 VanDerWaalsContact O-CA 3.27Å; L207-A289 WeakPolarHBondContact O-CA 3.35Å; L207-A289 WeakPolarHBondContact O-CB 3.41Å; D209-A289 PolarHBondContact N-O 3.42Å; Y287-A289 HydrophobicContact CD2-CB 4.26Å; Y287-A289 HydrophobicContact CE2-CB 3.67Å; A289-F313 HydrophobicContact CB-CE1 4.26Å; A289-F313 HydrophobicContact CB-CZ 4.07Å; A289-F313 WeakPolarHBondContact O-CZ 3.43Å
290S98.9Very high97.8Very high0 Ų037 Ų370%020%0.2CC..  trans-146.1152168.885.40000110.1E212 F244 N246 Y287 C288 H293E212-S290 VanDerWaalsContact OE2-CA 3.28Å; E212-S290 WeakPolarHBondContact OE2-CA 3.23Å; F244-S290 WeakPolarHBondContact O-CB 3.46Å; F244-S290 PolarHBondContact O-OG 3.29Å; N246-S290 PolarHBondContact N-OG 2.83Å; Y287-S290 WeakPolarHBondContact CE1-O 3.27Å; Y287-S290 WeakPolarHBondContact OH-CB 3.49Å; Y287-S290 PolarHBondContact OH-OG 3.44Å; C288-S290 PolarHBondContact O-N 3.06Å; S290-H293 PolarHBondContact O-CE1 3.02Å
291L98.9Very high97.9Very high22 Ų2235.2 Ų35.212%0.11519%0.189CC..  trans-123.34.7-170.9-62.5173.5000114.6E212 V216 V218 L230 F244 V284 C288 H293 K294E212-L291 VanDerWaalsContact CD-N 3.32Å; E212-L291 PolarHBondContact OE1-N 3.4Å; E212-L291 WeakPolarHBondContact OE2-CB 3.26Å; E212-L291 WeakPolarHBondContact OE2-CG 3.39Å; E212-L291 PolarHBondContact OE2-N 3.23Å; V216-L291 HydrophobicContact CG2-CD1 4.44Å; V218-L291 HydrophobicContact CG2-CD1 4.23Å; V218-L291 HydrophobicContact CG2-CD2 4.05Å; L230-L291 HydrophobicContact CD1-CB 3.92Å; F244-L291 PolarHBondContact O-N 2.78Å; V284-L291 HydrophobicContact CG1-CD2 4.23Å; C288-L291 HydrophobicContact CB-CD2 4.37Å; L291-H293 PolarHBondContact O-N 3.36Å; L291-H293 VanDerWaalsContact O-N 3.09Å; L291-K294 WeakPolarHBondContact O-CB 3.35Å; L291-K294 PolarHBondContact O-N 2.83Å
292G98.8Very high97.9Very high0 Ų032 Ų320%018%0.176CC..G310 helixtrans-58.3-29.8-17600000114.2S243 F244 Y245 K294 A295 I319S243-G292 VanDerWaalsContact OG-CA 3.25Å; S243-G292 WeakPolarHBondContact OG-CA 3.47Å; S243-G292 PolarHBondContact OG-N 2.75Å; F244-G292 WeakPolarHBondContact O-CA 3.49Å; F244-G292 PolarHBondContact O-N 2.91Å; Y245-G292 VanDerWaalsContact CD2-C 3.5Å; G292-K294 PolarHBondContact O-N 2.74Å; G292-K294 VanDerWaalsContact O-N 3.07Å; G292-A295 PolarHBondContact O-N 2.95Å; G292-I319 WeakPolarHBondContact O-CD1 3.37Å
293H98.7Very high98Very high7 Ų730.4 Ų30.43%0.03217%0.168CC..G310 helixtrans-67.4-3.6175.769.8-81.2000114.4Y245 V277 Y287 S290 L291Y245-H293 HydrophobicContact CE1-CB 3.98Å; Y245-H293 HydrophobicContact CE2-CB 4.05Å; V277-H293 HydrophobicContact CB-CB 4.14Å; V277-H293 HydrophobicContact CG2-CB 3.77Å; Y287-H293 AromaticContact CD1-CE1 3.81Å; Y287-H293 AromaticContact CE1-CE1 3.98Å; S290-H293 PolarHBondContact O-CE1 3.02Å; L291-H293 PolarHBondContact O-N 3.36Å; L291-H293 VanDerWaalsContact O-N 3.09Å
294K98.7Very high98Very high24 Ų2429.2 Ų29.210%0.10416%0.164CC..G310 helixtrans-96.1-8.4176.3-64.7-70.5175.6-1770114V218 E228 G229 L230 N282 L291 G292 N296V218-K294 HydrophobicContact CG1-CD 4.17Å; V218-K294 HydrophobicContact CG1-CG 4.32Å; V218-K294 HydrophobicContact CG2-CB 4.07Å; V218-K294 HydrophobicContact CG2-CG 3.83Å; E228-K294 HydrophobicContact CB-CD 4.36Å; E228-K294 WeakPolarHBondContact OE2-CE 3.42Å; E228-K294 IonicContact OE2-NZ 2.65Å; E228-K294 PolarHBondContact OE2-NZ 2.82Å; G229-K294 CarbonylContact C-O 3.39Å; G229-K294 WeakPolarHBondContact CA-O 3.49Å; L230-K294 HydrophobicContact CB-CB 4.22Å; L230-K294 HydrophobicContact CD1-CB 4.34Å; L230-K294 PolarHBondContact N-O 2.91Å; L230-K294 VanDerWaalsContact N-O 3.11Å; N282-K294 VanDerWaalsContact O-CE 3.3Å; N282-K294 WeakPolarHBondContact O-CE 3.23Å; N282-K294 PolarHBondContact O-NZ 3.02Å; L291-K294 WeakPolarHBondContact O-CB 3.35Å; L291-K294 PolarHBondContact O-N 2.83Å; G292-K294 PolarHBondContact O-N 2.74Å; G292-K294 VanDerWaalsContact O-N 3.07Å; K294-N296 PolarHBondContact O-N 2.95Å
295A98.6Very high98Very high0 Ų028.7 Ų28.70%016%0.157CC..PPolyproline II helixtrans-74.7121.6175.700000110.1L230 G292 I319 V333 Y335L230-A295 HydrophobicContact CB-CB 4.12Å; L230-A295 HydrophobicContact CD2-CB 4.12Å; G292-A295 PolarHBondContact O-N 2.95Å; A295-I319 HydrophobicContact CB-CD1 3.27Å; A295-V333 HydrophobicContact CB-CG2 4.23Å; A295-Y335 PolarHBondContact O-OH 2.97Å
296N98.2Very high98.1Very high21 Ų2127.2 Ų27.211%0.11214%0.142CC..EExtended strand (participates in β ladder)trans-75.3164.4-178.7-78.7-48.6000112.6S221 I223 E228 G229 K294 E330 T332 V333S221-N296 WeakPolarHBondContact CB-ND2 3.39Å; S221-N296 PolarHBondContact OG-ND2 2.87Å; I223-N296 HydrophobicContact CD1-CB 3.85Å; E228-N296 PolarHBondContact O-ND2 3.19Å; G229-N296 WeakPolarHBondContact CA-ND2 3.39Å; K294-N296 PolarHBondContact O-N 2.95Å; N296-E330 PolarHBondContact ND2-OE1 3.17Å; N296-T332 VanDerWaalsContact O-CA 3.26Å; N296-T332 WeakPolarHBondContact O-CA 3.49Å; N296-V333 PolarHBondContact O-N 3.24Å
297H96.7Very high98Very high6 Ų626 Ų263%0.02814%0.139CC..EExtended strand (participates in β ladder)trans-70.3143.2172.2179.250.1000112.3I223 F299 V333 Y335 W352 Y353 E356I223-H297 WeakPolarHBondContact CD1-O 3.4Å; H297-F299 AromaticContact NE2-CD1 3.84Å; H297-F299 AromaticContact NE2-CD2 3.46Å; H297-F299 WeakPolarHBondContact NE2-CD2 3.41Å; H297-F299 AromaticContact NE2-CE1 3.68Å; H297-F299 AromaticContact NE2-CE2 3.28Å; H297-F299 VanDerWaalsContact NE2-CE2 3.28Å; H297-F299 WeakPolarHBondContact NE2-CE2 3.44Å; H297-F299 AromaticContact NE2-CG 3.73Å; H297-F299 AromaticContact NE2-CZ 3.39Å; H297-F299 WeakPolarHBondContact NE2-CZ 3.39Å; H297-V333 CarbonylContact C-O 3.26Å; H297-V333 VanDerWaalsContact CA-O 3.24Å; H297-V333 WeakPolarHBondContact CA-O 3.42Å; H297-V333 PolarHBondContact ND1-O 3.1Å; H297-V333 VanDerWaalsContact ND1-O 3.15Å; H297-Y335 HydrophobicContact CB-CD1 3.95Å; H297-Y335 HydrophobicContact CB-CD2 3.99Å; H297-Y335 HydrophobicContact CB-CE1 3.96Å; H297-Y335 HydrophobicContact CB-CE2 4.01Å; H297-Y335 HydrophobicContact CB-CG 3.96Å; H297-Y335 PolarHBondContact ND1-N 3.43Å; H297-W352 HydrophobicContact CB-CH2 3.57Å; H297-W352 HydrophobicContact CB-CZ3 3.8Å; H297-W352 AromaticContact CD2-CZ3 3.77Å; H297-Y353 AromaticContact CD2-CD2 3.58Å; H297-Y353 AromaticContact CD2-CE2 3.58Å; H297-Y353 AromaticContact CE1-CE2 3.49Å; H297-Y353 VanDerWaalsContact CE1-CE2 3.49Å; H297-Y353 WeakPolarHBondContact CE1-CE2 3.49Å; H297-Y353 AromaticContact CG-CE2 3.96Å; H297-Y353 AromaticContact ND1-CE2 3.92Å; H297-Y353 AromaticContact NE2-CD2 3.7Å; H297-Y353 AromaticContact NE2-CE2 3.23Å; H297-Y353 WeakPolarHBondContact NE2-CE2 3.4Å; H297-E356 IonicContact CD2-OE2 3.2Å
298S95.9Very high98Very high18 Ų1826.2 Ų26.213%0.12614%0.14CC..  trans-145.5147.2156.4-176.70000110.9T300 P301 V333S298-T300 VanDerWaalsContact C-N 3.27Å; S298-T300 PolarHBondContact OG-N 3Å; S298-T300 VanDerWaalsContact OG-N 3.12Å; S298-T300 PolarHBondContact OG-OG1 3.22Å; S298-P301 WeakPolarHBondContact O-CD 3.05Å; S298-V333 PolarHBondContact N-O 2.79Å
299F94.6Very high98Very high33 Ų3327.6 Ų27.615%0.14515%0.147CC..SBendtrans-77-11.9168.1-71.5-73.1000113.6H297 P301 Y353 E356 L357 F360H297-F299 AromaticContact NE2-CD1 3.84Å; H297-F299 AromaticContact NE2-CD2 3.46Å; H297-F299 WeakPolarHBondContact NE2-CD2 3.41Å; H297-F299 AromaticContact NE2-CE1 3.68Å; H297-F299 AromaticContact NE2-CE2 3.28Å; H297-F299 VanDerWaalsContact NE2-CE2 3.28Å; H297-F299 WeakPolarHBondContact NE2-CE2 3.44Å; H297-F299 AromaticContact NE2-CG 3.73Å; H297-F299 AromaticContact NE2-CZ 3.39Å; H297-F299 WeakPolarHBondContact NE2-CZ 3.39Å; F299-P301 WeakPolarHBondContact O-CD 3.21Å; F299-Y353 HydrophobicContact CE1-CE1 4.17Å; F299-Y353 HydrophobicContact CE1-CE2 4.12Å; F299-Y353 AromaticContact CE1-CZ 3.62Å; F299-Y353 VanDerWaalsContact CE1-OH 3.3Å; F299-Y353 WeakPolarHBondContact CE1-OH 3.42Å; F299-Y353 HydrophobicContact CZ-CD1 4.26Å; F299-Y353 HydrophobicContact CZ-CD2 4.24Å; F299-Y353 AromaticContact CZ-CE1 3.75Å; F299-Y353 HydrophobicContact CZ-CE1 3.75Å; F299-Y353 AromaticContact CZ-CE2 3.73Å; F299-Y353 HydrophobicContact CZ-CE2 3.73Å; F299-Y353 HydrophobicContact CZ-CG 4.49Å; F299-Y353 AromaticContact CZ-CZ 3.44Å; F299-Y353 VanDerWaalsContact CZ-CZ 3.44Å; F299-E356 HydrophobicContact CD2-CG 3.93Å; F299-E356 HydrophobicContact CE2-CB 3.91Å; F299-E356 HydrophobicContact CE2-CG 3.83Å; F299-L357 HydrophobicContact CD1-CD1 4.31Å; F299-L357 HydrophobicContact CE1-CB 4.33Å; F299-L357 HydrophobicContact CE1-CD1 3.54Å; F299-L357 HydrophobicContact CE2-CB 4.1Å; F299-L357 VanDerWaalsContact CE2-N 3.34Å; F299-L357 HydrophobicContact CZ-CB 3.59Å; F299-L357 HydrophobicContact CZ-CD1 3.72Å; F299-L357 HydrophobicContact CZ-CG 4.23Å; F299-F360 HydrophobicContact CB-CB 4.18Å; F299-F360 HydrophobicContact CB-CD1 3.86Å; F299-F360 HydrophobicContact CB-CD2 3.58Å; F299-F360 HydrophobicContact CB-CE1 4.1Å; F299-F360 HydrophobicContact CB-CE2 3.83Å; F299-F360 HydrophobicContact CB-CG 3.59Å; F299-F360 HydrophobicContact CB-CZ 4.08Å; F299-F360 HydrophobicContact CD1-CD1 4.1Å; F299-F360 HydrophobicContact CD1-CG 4.46Å; F299-F360 HydrophobicContact CD2-CB 3.94Å; F299-F360 HydrophobicContact CD2-CG 4.25Å; F299-F360 HydrophobicContact CG-CB 4.05Å; F299-F360 AromaticContact CG-CD1 3.95Å; F299-F360 HydrophobicContact CG-CD1 3.95Å; F299-F360 HydrophobicContact CG-CD2 4.34Å; F299-F360 AromaticContact CG-CG 3.85Å; F299-F360 HydrophobicContact CG-CG 3.85Å
300T95.6Very high98.1Very high102 Ų10227.7 Ų27.763%0.62615%0.148SC*.SBendtrans-122.961171.655.90000109.5S298 F360S298-T300 VanDerWaalsContact C-N 3.27Å; S298-T300 PolarHBondContact OG-N 3Å; S298-T300 VanDerWaalsContact OG-N 3.12Å; S298-T300 PolarHBondContact OG-OG1 3.22Å; T300-F360 HydrophobicContact CG2-CE2 3.84Å
301P98Very high98Very high30 Ų3028.4 Ų28.420%0.19515%0.152CC..  trans-69.7153.8-170.433.6-38.4000111.4S298 F299 C303 L322 T332 A334S298-P301 WeakPolarHBondContact O-CD 3.05Å; F299-P301 WeakPolarHBondContact O-CD 3.21Å; P301-C303 WeakPolarHBondContact CB-O 3.22Å; P301-L322 HydrophobicContact CG-CD1 4.38Å; P301-T332 VanDerWaalsContact CB-O 3.31Å; P301-T332 WeakPolarHBondContact CB-O 3.27Å; P301-A334 HydrophobicContact CG-CB 4.09Å
302N98.6Very high98Very high4 Ų427.5 Ų27.52%0.02115%0.148CC..SBendtrans-97-5.7169.958.210.1000112.6L322 R323 V325 E329 E330 T332N302-L322 PolarHBondContact O-N 3.05Å; N302-R323 HydrophobicContact CB-CG 4.33Å; N302-V325 HydrophobicContact CB-CG2 4.21Å; N302-E329 PolarHBondContact ND2-OE1 2.64Å; N302-E330 PolarHBondContact ND2-O 2.98Å; N302-T332 PolarHBondContact N-O 3.2Å; N302-T332 PolarHBondContact OD1-N 2.83Å; N302-T332 PolarHBondContact OD1-O 2.88Å; N302-T332 PolarHBondContact OD1-OG1 2.83Å
303C98.8Very high98Very high0 Ų027.5 Ų27.50%015%0.148CC..EExtended strand (participates in β ladder)trans-134.3167178.1-56.50000112.8P301 I319 R320 T332 V333P301-C303 WeakPolarHBondContact CB-O 3.22Å; C303-I319 HydrophobicContact CB-CG2 3.46Å; C303-I319 VanDerWaalsContact CB-CG2 3.46Å; C303-R320 CarbonylContact C-O 3.4Å; C303-R320 WeakPolarHBondContact CA-O 3.17Å; C303-R320 WeakPolarHBondContact CB-O 3.48Å; C303-T332 WeakPolarHBondContact CB-O 3.42Å; C303-T332 PolarHBondContact N-O 2.81Å; C303-V333 HydrophobicContact CB-CG1 3.77Å
304I98.6Very high98Very high64 Ų6427.3 Ų27.333%0.32815%0.147SC..EExtended strand (participates in β ladder)trans-127.9157.7170.149.6168.7000110.7I319 R320 L322I304-I319 WeakPolarHBondContact O-CA 3.47Å; I304-R320 HydrophobicContact CG1-CB 4.28Å; I304-R320 PolarHBondContact N-O 2.77Å; I304-R320 PolarHBondContact O-N 2.83Å; I304-L322 HydrophobicContact CB-CD2 4.35Å; I304-L322 HydrophobicContact CB-CG 4.49Å; I304-L322 HydrophobicContact CD1-CD2 4.04Å; I304-L322 HydrophobicContact CG1-CD2 3.98Å; I304-L322 HydrophobicContact CG1-CG 4.35Å; I304-L322 HydrophobicContact CG2-CD1 3.74Å; I304-L322 HydrophobicContact CG2-CD2 3.54Å; I304-L322 HydrophobicContact CG2-CG 3.7Å
305Y98.6Very high98Very high42 Ų4228.8 Ų28.817%0.16516%0.16CC..EExtended strand (participates in β ladder)trans-76.6134.8158.9-62.7-54.4000109.9Y245 L267 C318 I319 V333 Y335Y245-Y305 HydrophobicContact CD2-CD1 4.35Å; Y245-Y305 AromaticContact CD2-CE1 3.62Å; Y245-Y305 HydrophobicContact CD2-CE1 3.62Å; Y245-Y305 AromaticContact CE2-CE1 3.92Å; Y245-Y305 HydrophobicContact CE2-CE1 3.92Å; L267-Y305 HydrophobicContact CD1-CD2 3.59Å; L267-Y305 HydrophobicContact CD1-CE2 3.65Å; L267-Y305 HydrophobicContact CD1-CG 4.04Å; L267-Y305 HydrophobicContact CD2-CD1 4Å; L267-Y305 HydrophobicContact CD2-CD2 4.5Å; L267-Y305 HydrophobicContact CD2-CE1 4.11Å; L267-Y305 HydrophobicContact CD2-CG 4.2Å; Y305-C318 VanDerWaalsContact CA-O 3.31Å; Y305-C318 WeakPolarHBondContact CA-O 3.43Å; Y305-I319 HydrophobicContact CD1-CG1 4.11Å; Y305-I319 HydrophobicContact CE1-CD1 4.33Å; Y305-I319 HydrophobicContact CE1-CG1 4.05Å; Y305-V333 HydrophobicContact CE1-CB 4.48Å; Y305-V333 HydrophobicContact CE1-CG1 4.31Å; Y305-V333 HydrophobicContact CE1-CG2 4.03Å; Y305-V333 HydrophobicContact CE2-CB 4.27Å; Y305-V333 HydrophobicContact CE2-CG2 3.89Å; Y305-V333 WeakPolarHBondContact OH-CG2 3.28Å; Y305-Y335 HydrophobicContact CE2-CD1 4.37Å
306D98.4Very high98Very high55 Ų5528.8 Ų28.829%0.29416%0.16SC..EExtended strand (participates in β ladder)trans-139.3156.9179.6-164.811.2000110.4K317 C318 R320D306-K317 CarbonylContact O-C 3.57Å; D306-K317 WeakPolarHBondContact O-CA 3.48Å; D306-C318 PolarHBondContact N-O 2.9Å; D306-C318 PolarHBondContact O-N 3.21Å; D306-R320 HydrophobicContact CB-CB 4.27Å; D306-R320 IonicContact OD2-CZ 3.72Å; D306-R320 IonicContact OD2-NE 3.39Å; D306-R320 PolarHBondContact OD2-NE 3.04Å; D306-R320 IonicContact OD2-NH2 2.99Å; D306-R320 PolarHBondContact OD2-NH2 3.33Å
307M98.3Very high98.1Very high92 Ų9229.8 Ų29.845%0.45316%0.163SC..EExtended strand (participates in β ladder)trans-68.9147179.6-66.5-58-67.300111L269 K317L269-M307 HydrophobicContact CD1-CE 3.81Å; L269-M307 HydrophobicContact CD1-SD 4.27Å; M307-K317 HydrophobicContact SD-CG 4.07Å
308F98.8Very high98.2Very high3 Ų329.5 Ų29.51%0.01316%0.162CC..EExtended strand (participates in β ladder)trans-149.7131.3179.6-161.5-87.1000112.3D125 Y146 P149 V241 F244 H310 I316 C318D125-F308 HydrophobicContact CB-CD2 3.55Å; D125-F308 HydrophobicContact CB-CE2 3.89Å; D125-F308 HydrophobicContact CB-CG 4.27Å; D125-F308 WeakPolarHBondContact OD1-CE2 3.16Å; Y146-F308 WeakPolarHBondContact OH-CE1 3.15Å; Y146-F308 WeakPolarHBondContact OH-CZ 3.4Å; P149-F308 HydrophobicContact CG-CE2 3.71Å; P149-F308 HydrophobicContact CG-CZ 4.06Å; V241-F308 HydrophobicContact CG1-CD2 4.3Å; V241-F308 HydrophobicContact CG1-CE2 4.08Å; V241-F308 HydrophobicContact CG2-CD2 4.44Å; V241-F308 HydrophobicContact CG2-CE2 4.22Å; F244-F308 AromaticContact CD1-CD1 3.94Å; F244-F308 HydrophobicContact CD1-CD1 3.94Å; F244-F308 HydrophobicContact CD1-CE1 4.04Å; F244-F308 HydrophobicContact CD1-CG 4.21Å; F244-F308 HydrophobicContact CD1-CZ 4.4Å; F244-F308 AromaticContact CE1-CD1 3.75Å; F244-F308 HydrophobicContact CE1-CD1 3.75Å; F244-F308 HydrophobicContact CE1-CD2 4.02Å; F244-F308 AromaticContact CE1-CE1 3.42Å; F244-F308 HydrophobicContact CE1-CE1 3.42Å; F244-F308 VanDerWaalsContact CE1-CE1 3.42Å; F244-F308 AromaticContact CE1-CE2 3.74Å; F244-F308 HydrophobicContact CE1-CE2 3.74Å; F244-F308 HydrophobicContact CE1-CG 4.04Å; F244-F308 AromaticContact CE1-CZ 3.42Å; F244-F308 HydrophobicContact CE1-CZ 3.42Å; F244-F308 VanDerWaalsContact CE1-CZ 3.42Å; F244-F308 HydrophobicContact CZ-CE1 4.09Å; F244-F308 AromaticContact CZ-CZ 3.96Å; F244-F308 HydrophobicContact CZ-CZ 3.96Å; F308-H310 HydrophobicContact CD1-CB 3.86Å; F308-H310 HydrophobicContact CE1-CB 4.01Å; F308-H310 AromaticContact CE1-CD2 3.6Å; F308-I316 HydrophobicContact CB-CG1 4.32Å; F308-I316 PolarHBondContact N-O 2.96Å; F308-I316 PolarHBondContact O-N 3.33Å; F308-I316 VanDerWaalsContact O-O 3.14Å; F308-C318 HydrophobicContact CB-CB 3.79Å; F308-C318 HydrophobicContact CD2-CB 3.89Å; F308-C318 HydrophobicContact CG-CB 3.99Å
309V98.6Very high98.3Very high56 Ų5628.6 Ų28.634%0.33916%0.156SC..EExtended strand (participates in β ladder)trans-97.398.7171.9-175.70000109.1Y123 D125 Y146Y123-V309 HydrophobicContact CD1-CB 4.18Å; Y123-V309 HydrophobicContact CD1-CG1 4.29Å; Y123-V309 HydrophobicContact CD1-CG2 4.3Å; Y123-V309 HydrophobicContact CE1-CB 4.46Å; Y123-V309 HydrophobicContact CE1-CG1 4.06Å; Y123-V309 HydrophobicContact CG-CB 4.26Å; D125-V309 PolarHBondContact OD2-N 3.11Å; Y146-V309 PolarHBondContact OH-O 3.18Å
310H98.9Very high98.5Very high3 Ų328.3 Ų28.31%0.01415%0.153CC..EExtended strand (participates in β ladder)trans-91134.7-177.2-159.5-83.3000111.7Y148 D209 F244 F308 R312 F313 G314 I316Y148-H310 AromaticContact CE1-NE2 3.72Å; D209-H310 IonicContact OD2-CE1 3.61Å; D209-H310 PolarHBondContact OD2-CE1 2.87Å; D209-H310 IonicContact OD2-NE2 2.73Å; D209-H310 PolarHBondContact OD2-NE2 2.85Å; F244-H310 AromaticContact CD1-CD2 3.82Å; F244-H310 AromaticContact CD2-CD2 3.88Å; F244-H310 AromaticContact CD2-NE2 3.66Å; F244-H310 AromaticContact CE1-CD2 3.87Å; F244-H310 AromaticContact CE2-CD2 3.92Å; F244-H310 AromaticContact CE2-NE2 3.59Å; F244-H310 AromaticContact CG-CD2 3.84Å; F244-H310 AromaticContact CZ-CD2 3.92Å; F244-H310 AromaticContact CZ-NE2 3.96Å; F308-H310 HydrophobicContact CD1-CB 3.86Å; F308-H310 HydrophobicContact CE1-CB 4.01Å; F308-H310 AromaticContact CE1-CD2 3.6Å; H310-R312 WeakPolarHBondContact ND1-CB 3.28Å; H310-R312 PolarHBondContact ND1-N 2.72Å; H310-R312 VanDerWaalsContact ND1-N 3.1Å; H310-R312 PolarHBondContact O-N 2.89Å; H310-F313 HydrophobicContact CB-CB 3.99Å; H310-F313 HydrophobicContact CB-CD2 4.14Å; H310-F313 AromaticContact CD2-CD2 3.87Å; H310-F313 AromaticContact CE1-CD2 3.62Å; H310-F313 AromaticContact CE1-CE2 3.66Å; H310-F313 AromaticContact CG-CD2 3.51Å; H310-F313 AromaticContact ND1-CD2 3.33Å; H310-F313 VanDerWaalsContact ND1-CD2 3.33Å; H310-F313 WeakPolarHBondContact ND1-CD2 3.36Å; H310-F313 AromaticContact ND1-CE2 3.85Å; H310-F313 AromaticContact ND1-CG 3.92Å; H310-F313 PolarHBondContact ND1-N 2.79Å; H310-F313 AromaticContact NE2-CD2 3.93Å; H310-F313 AromaticContact NE2-CE2 3.94Å; H310-F313 PolarHBondContact O-N 3.28Å; H310-G314 PolarHBondContact N-O 3.2Å; H310-G314 VanDerWaalsContact O-CA 3.31Å; H310-G314 WeakPolarHBondContact O-CA 3.47Å; H310-G314 PolarHBondContact O-N 3.29Å; H310-I316 HydrophobicContact CB-CD1 3.99Å; H310-I316 HydrophobicContact CB-CG1 4.18Å
311P98.7Very high98.7Very high14 Ų1423.5 Ų23.59%0.09112%0.124CC..THydrogen-bonded Turntrans-65.6-26.4-178.629.7-39.8000112.5Y146 L155 M164Y146-P311 HydrophobicContact CD1-CB 4.11Å; Y146-P311 HydrophobicContact CD1-CG 3.46Å; Y146-P311 VanDerWaalsContact CD1-CG 3.46Å; Y146-P311 HydrophobicContact CD2-CB 3.82Å; Y146-P311 HydrophobicContact CD2-CG 3.96Å; Y146-P311 HydrophobicContact CE1-CG 3.73Å; Y146-P311 HydrophobicContact CE2-CB 4.38Å; Y146-P311 HydrophobicContact CE2-CG 4.21Å; Y146-P311 HydrophobicContact CG-CB 3.65Å; Y146-P311 HydrophobicContact CG-CG 3.56Å; Y146-P311 VanDerWaalsContact CZ-CD 3.47Å; L155-P311 HydrophobicContact CD1-CB 4.5Å; L155-P311 HydrophobicContact CD1-CG 3.81Å; M164-P311 HydrophobicContact CE-CB 4Å; M164-P311 HydrophobicContact CE-CG 4.41Å; M164-P311 HydrophobicContact SD-CB 4.29Å
312R98.8Very high98.7Very high3 Ų326 Ų261%0.01114%0.135CC..THydrogen-bonded Turntrans-90.7-50.6174179179.3175-170.5-3.7113.4M164 H192 D194 S202 N204 L207 H310M164-R312 HydrophobicContact CE-CB 4.21Å; H192-R312 WeakPolarHBondContact O-CG 3.22Å; D194-R312 CarbonylContact C-O 3.51Å; D194-R312 VanDerWaalsContact C-O 3.26Å; D194-R312 WeakPolarHBondContact CA-O 3.17Å; D194-R312 HydrophobicContact CB-CG 4.15Å; D194-R312 PolarHBondContact N-O 2.79Å; S202-R312 PolarHBondContact OG-NH2 2.88Å; N204-R312 PolarHBondContact O-NH2 2.88Å; L207-R312 PolarHBondContact O-NH1 2.77Å; H310-R312 WeakPolarHBondContact ND1-CB 3.28Å; H310-R312 PolarHBondContact ND1-N 2.72Å; H310-R312 VanDerWaalsContact ND1-N 3.1Å; H310-R312 PolarHBondContact O-N 2.89Å
313F98.9Very high98.7Very high0 Ų031.3 Ų31.30%016%0.155CC..THydrogen-bonded Turntrans-93.6-8-167.9-53.4-56.4000113.7N246 R249 A289 H310 I316N246-F313 HydrophobicContact CB-CB 4.09Å; N246-F313 HydrophobicContact CB-CD1 3.96Å; N246-F313 HydrophobicContact CB-CD2 3.99Å; N246-F313 HydrophobicContact CB-CE1 4.39Å; N246-F313 HydrophobicContact CB-CE2 4.44Å; N246-F313 HydrophobicContact CB-CG 3.74Å; N246-F313 WeakPolarHBondContact ND2-CD1 3.14Å; R249-F313 PolarHBondContact NH2-O 3.02Å; A289-F313 HydrophobicContact CB-CE1 4.26Å; A289-F313 HydrophobicContact CB-CZ 4.07Å; A289-F313 WeakPolarHBondContact O-CZ 3.43Å; H310-F313 HydrophobicContact CB-CB 3.99Å; H310-F313 HydrophobicContact CB-CD2 4.14Å; H310-F313 AromaticContact CD2-CD2 3.87Å; H310-F313 AromaticContact CE1-CD2 3.62Å; H310-F313 AromaticContact CE1-CE2 3.66Å; H310-F313 AromaticContact CG-CD2 3.51Å; H310-F313 AromaticContact ND1-CD2 3.33Å; H310-F313 VanDerWaalsContact ND1-CD2 3.33Å; H310-F313 WeakPolarHBondContact ND1-CD2 3.36Å; H310-F313 AromaticContact ND1-CE2 3.85Å; H310-F313 AromaticContact ND1-CG 3.92Å; H310-F313 PolarHBondContact ND1-N 2.79Å; H310-F313 AromaticContact NE2-CD2 3.93Å; H310-F313 AromaticContact NE2-CE2 3.94Å; H310-F313 PolarHBondContact O-N 3.28Å; F313-I316 HydrophobicContact CB-CD1 4.03Å; F313-I316 HydrophobicContact CB-CG2 3.88Å; F313-I316 HydrophobicContact CD2-CD1 3.96Å; F313-I316 HydrophobicContact CG-CD1 4.41Å
314G98.6Very high98.7Very high3 Ų334 Ų343%0.03118%0.177CC..EExtended strand (participates in β ladder)trans70.4-151.1-170.800000112.1H310 I316H310-G314 PolarHBondContact N-O 3.2Å; H310-G314 VanDerWaalsContact O-CA 3.31Å; H310-G314 WeakPolarHBondContact O-CA 3.47Å; H310-G314 PolarHBondContact O-N 3.29Å; G314-I316 PolarHBondContact O-N 3.09Å
315P98.6Very high98.7Very high55 Ų5531 Ų3136%0.35716%0.161SC..EExtended strand (participates in β ladder)trans-69.4118.6179.427.3-33.1000110.5R249R249-P315 VanDerWaalsContact CZ-O 3.3Å; R249-P315 PolarHBondContact NH1-O 2.59Å; R249-P315 PolarHBondContact NH2-O 3.41Å
316I98.8Very high98.7Very high0 Ų034.9 Ų34.90%018%0.181CC..EExtended strand (participates in β ladder)trans-141.1-171.7179.258.6165.9000109.4F244 N246 I275 F308 H310 F313 G314F244-I316 HydrophobicContact CB-CD1 3.86Å; F244-I316 HydrophobicContact CD1-CD1 4.42Å; F244-I316 HydrophobicContact CG-CD1 4.45Å; N246-I316 HydrophobicContact CB-CD1 4.39Å; N246-I316 HydrophobicContact CB-CG2 4.37Å; I275-I316 HydrophobicContact CD1-CB 4.14Å; I275-I316 HydrophobicContact CD1-CG2 4.16Å; F308-I316 HydrophobicContact CB-CG1 4.32Å; F308-I316 PolarHBondContact N-O 2.96Å; F308-I316 PolarHBondContact O-N 3.33Å; F308-I316 VanDerWaalsContact O-O 3.14Å; H310-I316 HydrophobicContact CB-CD1 3.99Å; H310-I316 HydrophobicContact CB-CG1 4.18Å; F313-I316 HydrophobicContact CB-CD1 4.03Å; F313-I316 HydrophobicContact CB-CG2 3.88Å; F313-I316 HydrophobicContact CD2-CD1 3.96Å; F313-I316 HydrophobicContact CG-CD1 4.41Å; G314-I316 PolarHBondContact O-N 3.09Å
317K98.8Very high98.7Very high42 Ų4234.5 Ų34.518%0.18319%0.185CC..EExtended strand (participates in β ladder)trans-104.8157.1164.4-73.9-175.6166.4-179.70111.1Y245 L267 S268 L269 D306 M307Y245-K317 WeakPolarHBondContact CA-O 3.26Å; Y245-K317 WeakPolarHBondContact CB-O 3.49Å; Y245-K317 PolarHBondContact N-O 2.84Å; L267-K317 HydrophobicContact CD1-CD 4.27Å; L267-K317 HydrophobicContact CD2-CB 3.8Å; L267-K317 HydrophobicContact CD2-CD 3.74Å; L267-K317 HydrophobicContact CD2-CG 4.29Å; L267-K317 HydrophobicContact CG-CD 3.95Å; S268-K317 WeakPolarHBondContact O-CD 3.41Å; S268-K317 WeakPolarHBondContact O-CE 3.39Å; S268-K317 PolarHBondContact O-NZ 3.41Å; L269-K317 HydrophobicContact CD1-CG 4.15Å; D306-K317 CarbonylContact O-C 3.57Å; D306-K317 WeakPolarHBondContact O-CA 3.48Å; M307-K317 HydrophobicContact SD-CG 4.07Å
318C98.9Very high98.7Very high0 Ų035.1 Ų35.10%019%0.191CC..EExtended strand (participates in β ladder)trans-122.2170.6170.172.50000110.6V241 S243 F244 Y305 D306 F308V241-C318 HydrophobicContact CG1-CB 3.87Å; S243-C318 CarbonylContact O-C 3.57Å; S243-C318 VanDerWaalsContact O-CA 3.23Å; S243-C318 WeakPolarHBondContact O-CA 3.45Å; S243-C318 VanDerWaalsContact O-CB 3.3Å; S243-C318 WeakPolarHBondContact O-CB 3.45Å; F244-C318 HydrophobicContact CD1-CB 4.05Å; F244-C318 HydrophobicContact CE1-CB 4.44Å; Y305-C318 VanDerWaalsContact CA-O 3.31Å; Y305-C318 WeakPolarHBondContact CA-O 3.43Å; D306-C318 PolarHBondContact N-O 2.9Å; D306-C318 PolarHBondContact O-N 3.21Å; F308-C318 HydrophobicContact CB-CB 3.79Å; F308-C318 HydrophobicContact CD2-CB 3.89Å; F308-C318 HydrophobicContact CG-CB 3.99Å
319I98.9Very high98.7Very high0 Ų037.1 Ų37.10%020%0.2CC..EExtended strand (participates in β ladder)trans-102.7120168.6-62.7-175.8000107.8L230 M242 S243 G292 A295 C303 I304 Y305 V333L230-I319 HydrophobicContact CD2-CD1 3.97Å; M242-I319 PolarHBondContact N-O 2.85Å; S243-I319 PolarHBondContact O-N 3.25Å; G292-I319 WeakPolarHBondContact O-CD1 3.37Å; A295-I319 HydrophobicContact CB-CD1 3.27Å; C303-I319 HydrophobicContact CB-CG2 3.46Å; C303-I319 VanDerWaalsContact CB-CG2 3.46Å; I304-I319 WeakPolarHBondContact O-CA 3.47Å; Y305-I319 HydrophobicContact CD1-CG1 4.11Å; Y305-I319 HydrophobicContact CE1-CD1 4.33Å; Y305-I319 HydrophobicContact CE1-CG1 4.05Å; I319-V333 HydrophobicContact CD1-CG1 4.48Å; I319-V333 HydrophobicContact CG1-CG1 4.5Å; I319-V333 HydrophobicContact CG2-CG1 4.13Å
320R98.8Very high98.7Very high27 Ų2735.1 Ų35.110%0.10219%0.187CC..EExtended strand (participates in β ladder)trans-117.1136.2178.8-173.9-175.8-62-82-0.2110.7D125 N239 T240 V241 C303 I304 D306D125-R320 PolarHBondContact O-NH2 2.96Å; N239-R320 PolarHBondContact O-NH1 3.02Å; T240-R320 CarbonylContact O-C 3.54Å; T240-R320 WeakPolarHBondContact O-CA 3.37Å; V241-R320 VanDerWaalsContact CG2-CZ 3.49Å; V241-R320 VanDerWaalsContact CG2-NH1 3.35Å; C303-R320 CarbonylContact C-O 3.4Å; C303-R320 WeakPolarHBondContact CA-O 3.17Å; C303-R320 WeakPolarHBondContact CB-O 3.48Å; I304-R320 HydrophobicContact CG1-CB 4.28Å; I304-R320 PolarHBondContact N-O 2.77Å; I304-R320 PolarHBondContact O-N 2.83Å; D306-R320 HydrophobicContact CB-CB 4.27Å; D306-R320 IonicContact OD2-CZ 3.72Å; D306-R320 IonicContact OD2-NE 3.39Å; D306-R320 PolarHBondContact OD2-NE 3.04Å; D306-R320 IonicContact OD2-NH2 2.99Å; D306-R320 PolarHBondContact OD2-NH2 3.33Å
321T98.8Very high98.7Very high0 Ų035 Ų350%019%0.186CC..EExtended strand (participates in β ladder)trans-67.9136178.262.80000111.7V236 G237 P238 N239 T240 M242 R323 V325V236-T321 HydrophobicContact CG2-CG2 3.95Å; G237-T321 PolarHBondContact O-OG1 3.07Å; P238-T321 WeakPolarHBondContact CA-OG1 3.33Å; N239-T321 WeakPolarHBondContact CA-O 3.26Å; N239-T321 PolarHBondContact N-O 2.9Å; N239-T321 PolarHBondContact N-OG1 3Å; T240-T321 PolarHBondContact N-OG1 3.35Å; T240-T321 PolarHBondContact O-N 3.39Å; M242-T321 HydrophobicContact CG-CG2 3.56Å; M242-T321 HydrophobicContact SD-CG2 4Å; T321-R323 WeakPolarHBondContact CB-O 3.35Å; T321-V325 HydrophobicContact CG2-CB 4.45Å; T321-V325 HydrophobicContact CG2-CG2 3.85Å
322L98.5Very high98.7Very high84 Ų8435 Ų3544%0.4419%0.186SC..SBendtrans-84.3-27171.9-75.9176.3000112.5P301 N302 I304P301-L322 HydrophobicContact CG-CD1 4.38Å; N302-L322 PolarHBondContact O-N 3.05Å; I304-L322 HydrophobicContact CB-CD2 4.35Å; I304-L322 HydrophobicContact CB-CG 4.49Å; I304-L322 HydrophobicContact CD1-CD2 4.04Å; I304-L322 HydrophobicContact CG1-CD2 3.98Å; I304-L322 HydrophobicContact CG1-CG 4.35Å; I304-L322 HydrophobicContact CG2-CD1 3.74Å; I304-L322 HydrophobicContact CG2-CD2 3.54Å; I304-L322 HydrophobicContact CG2-CG 3.7Å
323R98.4Very high98.7Very high115 Ų11534.9 Ų34.943%0.43419%0.186SC..SBendtrans-140.5174.8-178.358.5163.5176.580.4-5109.8N302 T321 E329N302-R323 HydrophobicContact CB-CG 4.33Å; T321-R323 WeakPolarHBondContact CB-O 3.35Å; R323-E329 IonicContact CZ-OE1 2.75Å; R323-E329 IonicContact NH1-OE1 2.71Å; R323-E329 PolarHBondContact NH1-OE1 2.78Å; R323-E329 IonicContact NH1-OE2 3.71Å; R323-E329 PolarHBondContact NH1-OE2 2.81Å; R323-E329 IonicContact NH2-OE1 3.47Å; R323-E329 PolarHBondContact NH2-OE1 3.39Å
324A98.6Very high98.5Very high55 Ų5537.2 Ų37.246%0.45521%0.205SC..  trans-59.1141.7166.400000110.4V236V236-A324 VanDerWaalsContact O-CA 3.24Å; V236-A324 WeakPolarHBondContact O-CA 3.42Å
325V98.6Very high98.1Very high1 Ų139.5 Ų39.51%0.00621%0.213CC..BIsolated β-bridgetrans-129.1134.2-179173.30000107.6A235 V236 N302 T321 E329 L331A235-V325 CarbonylContact C-O 3.58Å; A235-V325 VanDerWaalsContact CA-O 3.29Å; A235-V325 WeakPolarHBondContact CA-O 3.39Å; V236-V325 HydrophobicContact CG2-CB 4.03Å; V236-V325 PolarHBondContact N-O 2.77Å; V236-V325 PolarHBondContact O-N 3.21Å; N302-V325 HydrophobicContact CB-CG2 4.21Å; T321-V325 HydrophobicContact CG2-CB 4.45Å; T321-V325 HydrophobicContact CG2-CG2 3.85Å; V325-E329 WeakPolarHBondContact CA-OE2 3.21Å; V325-E329 HydrophobicContact CG1-CB 3.74Å; V325-E329 HydrophobicContact CG1-CG 4.06Å; V325-L331 HydrophobicContact CG1-CD2 3.67Å; V325-L331 HydrophobicContact CG2-CD2 4.39Å
326E98.8Very high97.4Very high125 Ų12539.9 Ų39.958%0.58423%0.227SC*.  trans-80163.3179.1-63.7-62.3158.100111.9E329E326-E329 HydrophobicContact CB-CB 4.41Å; E326-E329 PolarHBondContact N-OE2 2.9Å; E326-E329 WeakPolarHBondContact O-CB 3.06Å; E326-E329 PolarHBondContact O-N 3.21Å
327A98.6Very high96.6Very high46 Ų4641.6 Ų41.638%0.3823%0.234SC..THydrogen-bonded Turntrans-61143166.900000110.1E329A327-E329 PolarHBondContact O-N 3.28Å
328D98.6Very high95.7Very high106 Ų10643.5 Ų43.557%0.56725%0.246SC*.THydrogen-bonded Turntrans62.111.5-176.6-49.6-51.7000115Y217 F231 S232Y217-D328 PolarHBondContact OH-OD1 2.87Å; F231-D328 WeakPolarHBondContact CD1-O 3.26Å; S232-D328 VanDerWaalsContact O-CA 3.28Å; S232-D328 WeakPolarHBondContact O-CA 3.32Å; S232-D328 PolarHBondContact O-N 2.95Å
329E98.8Very high94.9Very high44 Ų4446.8 Ų46.821%0.20626%0.261CS..PPolyproline II helixtrans-76.3135.5171.6-173.9-179.4158.300110.7F231 S232 N302 R323 V325 E326 A327 L331F231-E329 WeakPolarHBondContact CA-O 3.4Å; S232-E329 PolarHBondContact N-O 3Å; N302-E329 PolarHBondContact ND2-OE1 2.64Å; R323-E329 IonicContact CZ-OE1 2.75Å; R323-E329 IonicContact NH1-OE1 2.71Å; R323-E329 PolarHBondContact NH1-OE1 2.78Å; R323-E329 IonicContact NH1-OE2 3.71Å; R323-E329 PolarHBondContact NH1-OE2 2.81Å; R323-E329 IonicContact NH2-OE1 3.47Å; R323-E329 PolarHBondContact NH2-OE1 3.39Å; V325-E329 WeakPolarHBondContact CA-OE2 3.21Å; V325-E329 HydrophobicContact CG1-CB 3.74Å; V325-E329 HydrophobicContact CG1-CG 4.06Å; E326-E329 HydrophobicContact CB-CB 4.41Å; E326-E329 PolarHBondContact N-OE2 2.9Å; E326-E329 WeakPolarHBondContact O-CB 3.06Å; E326-E329 PolarHBondContact O-N 3.21Å; A327-E329 PolarHBondContact O-N 3.28Å; E329-L331 PolarHBondContact O-N 3.32Å
330E98.8Very high93.8Very high15 Ų1551.5 Ų51.57%0.0729%0.294CS..EExtended strand (participates in β ladder)trans-69.7127.2175.1-166.5171.4179.200110.7S221 L222 L230 F231 N296 N302 T332S221-E330 VanDerWaalsContact CB-OE1 3.26Å; S221-E330 WeakPolarHBondContact CB-OE1 3.44Å; S221-E330 VanDerWaalsContact OG-CD 3.3Å; S221-E330 PolarHBondContact OG-OE1 3.03Å; S221-E330 PolarHBondContact OG-OE2 3.48Å; L222-E330 WeakPolarHBondContact CB-OE2 3.2Å; L222-E330 PolarHBondContact N-OE2 2.86Å; L230-E330 CarbonylContact O-C 3.47Å; F231-E330 HydrophobicContact CD1-CB 3.86Å; F231-E330 HydrophobicContact CD1-CG 4.35Å; F231-E330 HydrophobicContact CE1-CB 3.52Å; F231-E330 HydrophobicContact CE1-CG 3.94Å; F231-E330 HydrophobicContact CE2-CG 4.16Å; F231-E330 HydrophobicContact CZ-CB 3.95Å; F231-E330 HydrophobicContact CZ-CG 3.83Å; N296-E330 PolarHBondContact ND2-OE1 3.17Å; N302-E330 PolarHBondContact ND2-O 2.98Å; E330-T332 HydrophobicContact CG-CG2 4.39Å
331L98.8Very high92.7Very high0 Ų050.6 Ų50.60%029%0.292CS..EExtended strand (participates in β ladder)trans-84.2122.1175.8-55.3-174.8000109.5V216 L230 M242 V325 E329V216-L331 HydrophobicContact CG1-CD1 3.58Å; L230-L331 HydrophobicContact CB-CB 4.49Å; L230-L331 HydrophobicContact CD2-CD1 4.08Å; L230-L331 HydrophobicContact CG-CD1 4.27Å; L230-L331 PolarHBondContact O-N 3.21Å; M242-L331 HydrophobicContact CB-CD1 3.79Å; M242-L331 HydrophobicContact CE-CD1 4.26Å; M242-L331 HydrophobicContact CG-CD1 4.08Å; V325-L331 HydrophobicContact CG1-CD2 3.67Å; V325-L331 HydrophobicContact CG2-CD2 4.39Å; E329-L331 PolarHBondContact O-N 3.32Å
332T98.8Very high91Very high14 Ų1456.8 Ų56.89%0.08633%0.332CS..EExtended strand (participates in β ladder)trans-128.6150.4-179.855.80000111.2I223 N296 P301 N302 C303 E330I223-T332 HydrophobicContact CD1-CG2 4.15Å; N296-T332 VanDerWaalsContact O-CA 3.26Å; N296-T332 WeakPolarHBondContact O-CA 3.49Å; P301-T332 VanDerWaalsContact CB-O 3.31Å; P301-T332 WeakPolarHBondContact CB-O 3.27Å; N302-T332 PolarHBondContact N-O 3.2Å; N302-T332 PolarHBondContact OD1-N 2.83Å; N302-T332 PolarHBondContact OD1-O 2.88Å; N302-T332 PolarHBondContact OD1-OG1 2.83Å; C303-T332 WeakPolarHBondContact CB-O 3.42Å; C303-T332 PolarHBondContact N-O 2.81Å; E330-T332 HydrophobicContact CG-CG2 4.39Å
333V98Very high89.5Confident0 Ų057.1 Ų57.10%036%0.356CS..EExtended strand (participates in β ladder)trans-132.9154.8-176.1-70.70000110.7A295 N296 H297 S298 C303 Y305 I319 Y335A295-V333 HydrophobicContact CB-CG2 4.23Å; N296-V333 PolarHBondContact O-N 3.24Å; H297-V333 CarbonylContact C-O 3.26Å; H297-V333 VanDerWaalsContact CA-O 3.24Å; H297-V333 WeakPolarHBondContact CA-O 3.42Å; H297-V333 PolarHBondContact ND1-O 3.1Å; H297-V333 VanDerWaalsContact ND1-O 3.15Å; S298-V333 PolarHBondContact N-O 2.79Å; C303-V333 HydrophobicContact CB-CG1 3.77Å; Y305-V333 HydrophobicContact CE1-CB 4.48Å; Y305-V333 HydrophobicContact CE1-CG1 4.31Å; Y305-V333 HydrophobicContact CE1-CG2 4.03Å; Y305-V333 HydrophobicContact CE2-CB 4.27Å; Y305-V333 HydrophobicContact CE2-CG2 3.89Å; Y305-V333 WeakPolarHBondContact OH-CG2 3.28Å; I319-V333 HydrophobicContact CD1-CG1 4.48Å; I319-V333 HydrophobicContact CG1-CG1 4.5Å; I319-V333 HydrophobicContact CG2-CG1 4.13Å; V333-Y335 HydrophobicContact CG2-CD1 3.87Å; V333-Y335 HydrophobicContact CG2-CE1 3.67Å
334A94.8Very high87.8Confident50 Ų5057 Ų5741%0.41336%0.358SS..  trans-83.3119.8168.500000109.3P301 G336P301-A334 HydrophobicContact CG-CB 4.09Å; A334-G336 PolarHBondContact O-N 3.41Å
335Y91.5Very high85.8Confident50 Ų5061 Ų6120%0.19638%0.383CS..  trans-71.2-19.7-178.7-767.2000113.3A295 H297 Y305 V333 Y337 W352A295-Y335 PolarHBondContact O-OH 2.97Å; H297-Y335 HydrophobicContact CB-CD1 3.95Å; H297-Y335 HydrophobicContact CB-CD2 3.99Å; H297-Y335 HydrophobicContact CB-CE1 3.96Å; H297-Y335 HydrophobicContact CB-CE2 4.01Å; H297-Y335 HydrophobicContact CB-CG 3.96Å; H297-Y335 PolarHBondContact ND1-N 3.43Å; Y305-Y335 HydrophobicContact CE2-CD1 4.37Å; V333-Y335 HydrophobicContact CG2-CD1 3.87Å; V333-Y335 HydrophobicContact CG2-CE1 3.67Å; Y335-Y337 AromaticContact CD2-CE2 3.83Å; Y335-Y337 HydrophobicContact CD2-CE2 3.83Å; Y335-Y337 HydrophobicContact CG-CE2 4.43Å; Y335-Y337 PolarHBondContact O-N 3.17Å; Y335-W352 HydrophobicContact CD2-CH2 4.01Å; Y335-W352 HydrophobicContact CD2-CZ2 4.28Å; Y335-W352 AromaticContact CE2-CH2 3.97Å; Y335-W352 HydrophobicContact CE2-CH2 3.97Å; Y335-W352 HydrophobicContact CE2-CZ2 4.1Å
336G82.8Confident84Confident63 Ų6362.4 Ų62.465%0.64940%0.398SS*.  trans68.527.317100000115.2A334A334-G336 PolarHBondContact O-N 3.41Å
337Y83.3Confident82.9Confident37 Ų3757.8 Ų57.815%0.14538%0.379CS..  trans-56.9148.3171-66.5-59.5000111.5W260 Y335 H339 A349 P350 Y353W260-Y337 HydrophobicContact CH2-CE1 4.47Å; W260-Y337 HydrophobicContact CZ2-CD1 4.09Å; W260-Y337 AromaticContact CZ2-CE1 3.78Å; W260-Y337 HydrophobicContact CZ2-CE1 3.78Å; Y335-Y337 AromaticContact CD2-CE2 3.83Å; Y335-Y337 HydrophobicContact CD2-CE2 3.83Å; Y335-Y337 HydrophobicContact CG-CE2 4.43Å; Y335-Y337 PolarHBondContact O-N 3.17Å; Y337-H339 PolarHBondContact O-CD2 3Å; Y337-H339 PolarHBondContact O-N 3.38Å; Y337-H339 PolarHBondContact O-NE2 2.87Å; Y337-A349 HydrophobicContact CD2-CB 3.73Å; Y337-A349 HydrophobicContact CG-CB 3.78Å; Y337-P350 VanDerWaalsContact CE2-CD 3.47Å; Y337-P350 HydrophobicContact CE2-CG 4.08Å; Y337-Y353 HydrophobicContact CD2-CD1 4.08Å; Y337-Y353 AromaticContact CD2-CD2 3.62Å; Y337-Y353 HydrophobicContact CD2-CD2 3.62Å; Y337-Y353 HydrophobicContact CD2-CE1 4.18Å; Y337-Y353 AromaticContact CD2-CE2 3.72Å; Y337-Y353 HydrophobicContact CD2-CE2 3.72Å; Y337-Y353 AromaticContact CD2-CG 3.8Å; Y337-Y353 HydrophobicContact CD2-CG 3.8Å; Y337-Y353 HydrophobicContact CE2-CD2 4.02Å; Y337-Y353 HydrophobicContact CE2-CE2 4.41Å; Y337-Y353 HydrophobicContact CE2-CG 4.32Å
338D78.4Confident82.1Confident81 Ų8159.2 Ų59.243%0.43338%0.377SS..  trans-69119178.3-171.7-7.4000110.8S340 P341 P347 E348D338-S340 VanDerWaalsContact OD1-C 3.31Å; D338-S340 PolarHBondContact OD1-N 2.81Å; D338-P341 VanDerWaalsContact OD2-CA 3.27Å; D338-P341 WeakPolarHBondContact OD2-CA 3.27Å; D338-P347 CarbonylContact O-C 3.5Å; D338-P347 VanDerWaalsContact O-CA 3.26Å; D338-P347 WeakPolarHBondContact O-CA 3.48Å; D338-E348 PolarHBondContact O-N 2.86Å
339H82.4Confident81.3Confident69 Ų6954.6 Ų54.632%0.31935%0.354SS..SBendtrans-83.8-15179.4-63.6177.7000113.1Y337 Y353 L357Y337-H339 PolarHBondContact O-CD2 3Å; Y337-H339 PolarHBondContact O-N 3.38Å; Y337-H339 PolarHBondContact O-NE2 2.87Å; H339-Y353 AromaticContact CD2-CE1 3.9Å; H339-Y353 AromaticContact NE2-CE1 3.5Å; H339-Y353 WeakPolarHBondContact NE2-CE1 3.24Å; H339-Y353 AromaticContact NE2-CZ 3.59Å; H339-Y353 PolarHBondContact NE2-OH 3.26Å; H339-L357 HydrophobicContact CB-CD2 4.44Å
340S76.2Confident80.6Confident99 Ų9953.5 Ų53.569%0.69235%0.35SS*.SBendtrans-145.760.4-175.9-65.40000112.7D338D338-S340 VanDerWaalsContact OD1-C 3.31Å; D338-S340 PolarHBondContact OD1-N 2.81Å
341P75.4Confident80Confident8 Ų860.4 Ų60.45%0.05238%0.383CS..  trans-64.6138-179.816.3-19.6000111.4D338 G343 K344 G346 E348D338-P341 VanDerWaalsContact OD2-CA 3.27Å; D338-P341 WeakPolarHBondContact OD2-CA 3.27Å; P341-G343 PolarHBondContact O-N 2.88Å; P341-K344 HydrophobicContact CB-CD 4.47Å; P341-K344 HydrophobicContact CG-CB 4.05Å; P341-K344 HydrophobicContact CG-CD 4.08Å; P341-K344 PolarHBondContact O-N 2.74Å; P341-K344 VanDerWaalsContact O-N 3.11Å; P341-G346 WeakPolarHBondContact CD-O 3.38Å; P341-E348 HydrophobicContact CG-CB 3.81Å
342P63.2Low79.5Confident131 Ų13166.2 Ų66.285%0.85141%0.405SS*.THydrogen-bonded Turntrans-59.8123.7-176.921-29.7000111.1
343G66.7Low78.9Confident90 Ų9065.7 Ų65.793%0.92840%0.401SS*.THydrogen-bonded Turntrans89.1-0.617900000115.6P341P341-G343 PolarHBondContact O-N 2.88Å
344K62.5Low78.5Confident113 Ų11368.7 Ų68.749%0.49142%0.415SS..  trans-113.7147.3172.6-68.3-180-178.21690110.9P341 G346 E348P341-K344 HydrophobicContact CB-CD 4.47Å; P341-K344 HydrophobicContact CG-CB 4.05Å; P341-K344 HydrophobicContact CG-CD 4.08Å; P341-K344 PolarHBondContact O-N 2.74Å; P341-K344 VanDerWaalsContact O-N 3.11Å; K344-G346 VanDerWaalsContact C-N 3.3Å; K344-G346 PolarHBondContact O-N 2.84Å; K344-E348 IonicContact NZ-OE1 3.26Å; K344-E348 PolarHBondContact NZ-OE1 3.31Å; K344-E348 IonicContact NZ-OE2 2.74Å; K344-E348 PolarHBondContact NZ-OE2 3.38Å
345S56.4Low78.2Confident140 Ų14070.7 Ų70.798%0.97942%0.422SS*.SBendtrans-92.124.2-179.264.80000113.6
346G61.3Low78Confident30 Ų3071.3 Ų71.331%0.30943%0.427SS..SBendtrans-178.3171.6-177.100000113P341 K344P341-G346 WeakPolarHBondContact CD-O 3.38Å; K344-G346 VanDerWaalsContact C-N 3.3Å; K344-G346 PolarHBondContact O-N 2.84Å
347P75.6Confident78.4Confident28 Ų2868.7 Ų68.718%0.18240%0.398CS..  trans-61.9143.6-175.6-20.831.5000113.1D338 A349 Q354 L357D338-P347 CarbonylContact O-C 3.5Å; D338-P347 VanDerWaalsContact O-CA 3.26Å; D338-P347 WeakPolarHBondContact O-CA 3.48Å; P347-A349 VanDerWaalsContact C-N 3.35Å; P347-A349 HydrophobicContact CB-CB 4.21Å; P347-A349 PolarHBondContact O-N 2.85Å; P347-Q354 HydrophobicContact CB-CG 4.25Å; P347-Q354 HydrophobicContact CG-CG 4.38Å; P347-Q354 PolarHBondContact O-NE2 3.26Å; P347-L357 HydrophobicContact CB-CD2 4.49Å; P347-L357 HydrophobicContact CG-CD2 3.66Å
348E81.5Confident78.6Confident75 Ų7573.8 Ų73.835%0.3542%0.421SS..SBendtrans-88.679.1167.2-179.4145.9-143.500109.1W260 D338 P341 K344W260-E348 HydrophobicContact CH2-CG 3.95Å; W260-E348 HydrophobicContact CZ3-CG 4.17Å; D338-E348 PolarHBondContact O-N 2.86Å; P341-E348 HydrophobicContact CG-CB 3.81Å; K344-E348 IonicContact NZ-OE1 3.26Å; K344-E348 PolarHBondContact NZ-OE1 3.31Å; K344-E348 IonicContact NZ-OE2 2.74Å; K344-E348 PolarHBondContact NZ-OE2 3.38Å
349A83.3Confident79.1Confident10 Ų1072.7 Ų72.78%0.08342%0.423CS..SBendtrans-150.4159.2-173.900000111Y337 P347 Y353 Q354Y337-A349 HydrophobicContact CD2-CB 3.73Å; Y337-A349 HydrophobicContact CG-CB 3.78Å; P347-A349 VanDerWaalsContact C-N 3.35Å; P347-A349 HydrophobicContact CB-CB 4.21Å; P347-A349 PolarHBondContact O-N 2.85Å; A349-Y353 HydrophobicContact CB-CD1 3.39Å; A349-Y353 HydrophobicContact CB-CE1 4.08Å; A349-Y353 HydrophobicContact CB-CG 3.9Å; A349-Q354 HydrophobicContact CB-CG 4.29Å; A349-Q354 PolarHBondContact O-NE2 3.32Å
350P83.2Confident79.5Confident20 Ų2072 Ų7213%0.1342%0.419CS..  trans-54.6154.2171.4-18.526.7000112.9W260 Y337 W352 Y353 Q354W260-P350 VanDerWaalsContact NE1-CD 3.29Å; W260-P350 VanDerWaalsContact NE1-CG 3.32Å; Y337-P350 VanDerWaalsContact CE2-CD 3.47Å; Y337-P350 HydrophobicContact CE2-CG 4.08Å; P350-W352 VanDerWaalsContact C-N 3.3Å; P350-W352 HydrophobicContact CB-CD2 4.49Å; P350-W352 HydrophobicContact CB-CG 4.24Å; P350-W352 VanDerWaalsContact CB-NE1 3.28Å; P350-W352 HydrophobicContact CG-CZ2 4.2Å; P350-W352 PolarHBondContact O-N 2.83Å; P350-Y353 WeakPolarHBondContact O-CB 3.4Å; P350-Y353 PolarHBondContact O-N 3.4Å; P350-Y353 VanDerWaalsContact O-N 3.07Å; P350-Q354 PolarHBondContact O-N 2.74Å; P350-Q354 VanDerWaalsContact O-N 3.14Å
351E86.7Confident80.1Confident160 Ų16071.6 Ų71.675%0.74841%0.406SS*.Hα-helixtrans-57.1-41.2-178.7-171.4175-170.800112.7Y353 Q354 V355E351-Y353 VanDerWaalsContact C-N 3.29Å; E351-Y353 PolarHBondContact O-N 2.88Å; E351-Q354 PolarHBondContact O-N 2.8Å; E351-V355 WeakPolarHBondContact O-CG2 3.35Å; E351-V355 PolarHBondContact O-N 2.87Å
352W86.8Confident80.8Confident122 Ų12273.9 Ų73.946%0.46243%0.426SS..Hα-helixtrans-58.9-40.2177.966.5-102.4000112.1H297 Y335 P350 V355 E356H297-W352 HydrophobicContact CB-CH2 3.57Å; H297-W352 HydrophobicContact CB-CZ3 3.8Å; H297-W352 AromaticContact CD2-CZ3 3.77Å; Y335-W352 HydrophobicContact CD2-CH2 4.01Å; Y335-W352 HydrophobicContact CD2-CZ2 4.28Å; Y335-W352 AromaticContact CE2-CH2 3.97Å; Y335-W352 HydrophobicContact CE2-CH2 3.97Å; Y335-W352 HydrophobicContact CE2-CZ2 4.1Å; P350-W352 VanDerWaalsContact C-N 3.3Å; P350-W352 HydrophobicContact CB-CD2 4.49Å; P350-W352 HydrophobicContact CB-CG 4.24Å; P350-W352 VanDerWaalsContact CB-NE1 3.28Å; P350-W352 HydrophobicContact CG-CZ2 4.2Å; P350-W352 PolarHBondContact O-N 2.83Å; W352-V355 PolarHBondContact O-N 2.78Å; W352-E356 PolarHBondContact O-N 2.89Å; W352-E356 VanDerWaalsContact O-N 3.08Å
353Y87.9Confident82Confident4 Ų471.8 Ų71.82%0.01641%0.411CS..Hα-helixtrans-67.9-42.7178.7-176.6-84.1000111.2H297 F299 Y337 H339 A349 P350 E351 V355 E356 L357H297-Y353 AromaticContact CD2-CD2 3.58Å; H297-Y353 AromaticContact CD2-CE2 3.58Å; H297-Y353 AromaticContact CE1-CE2 3.49Å; H297-Y353 VanDerWaalsContact CE1-CE2 3.49Å; H297-Y353 WeakPolarHBondContact CE1-CE2 3.49Å; H297-Y353 AromaticContact CG-CE2 3.96Å; H297-Y353 AromaticContact ND1-CE2 3.92Å; H297-Y353 AromaticContact NE2-CD2 3.7Å; H297-Y353 AromaticContact NE2-CE2 3.23Å; H297-Y353 WeakPolarHBondContact NE2-CE2 3.4Å; F299-Y353 HydrophobicContact CE1-CE1 4.17Å; F299-Y353 HydrophobicContact CE1-CE2 4.12Å; F299-Y353 AromaticContact CE1-CZ 3.62Å; F299-Y353 VanDerWaalsContact CE1-OH 3.3Å; F299-Y353 WeakPolarHBondContact CE1-OH 3.42Å; F299-Y353 HydrophobicContact CZ-CD1 4.26Å; F299-Y353 HydrophobicContact CZ-CD2 4.24Å; F299-Y353 AromaticContact CZ-CE1 3.75Å; F299-Y353 HydrophobicContact CZ-CE1 3.75Å; F299-Y353 AromaticContact CZ-CE2 3.73Å; F299-Y353 HydrophobicContact CZ-CE2 3.73Å; F299-Y353 HydrophobicContact CZ-CG 4.49Å; F299-Y353 AromaticContact CZ-CZ 3.44Å; F299-Y353 VanDerWaalsContact CZ-CZ 3.44Å; Y337-Y353 HydrophobicContact CD2-CD1 4.08Å; Y337-Y353 AromaticContact CD2-CD2 3.62Å; Y337-Y353 HydrophobicContact CD2-CD2 3.62Å; Y337-Y353 HydrophobicContact CD2-CE1 4.18Å; Y337-Y353 AromaticContact CD2-CE2 3.72Å; Y337-Y353 HydrophobicContact CD2-CE2 3.72Å; Y337-Y353 AromaticContact CD2-CG 3.8Å; Y337-Y353 HydrophobicContact CD2-CG 3.8Å; Y337-Y353 HydrophobicContact CE2-CD2 4.02Å; Y337-Y353 HydrophobicContact CE2-CE2 4.41Å; Y337-Y353 HydrophobicContact CE2-CG 4.32Å; H339-Y353 AromaticContact CD2-CE1 3.9Å; H339-Y353 AromaticContact NE2-CE1 3.5Å; H339-Y353 WeakPolarHBondContact NE2-CE1 3.24Å; H339-Y353 AromaticContact NE2-CZ 3.59Å; H339-Y353 PolarHBondContact NE2-OH 3.26Å; A349-Y353 HydrophobicContact CB-CD1 3.39Å; A349-Y353 HydrophobicContact CB-CE1 4.08Å; A349-Y353 HydrophobicContact CB-CG 3.9Å; P350-Y353 WeakPolarHBondContact O-CB 3.4Å; P350-Y353 PolarHBondContact O-N 3.4Å; P350-Y353 VanDerWaalsContact O-N 3.07Å; E351-Y353 VanDerWaalsContact C-N 3.29Å; E351-Y353 PolarHBondContact O-N 2.88Å; Y353-V355 VanDerWaalsContact C-N 3.29Å; Y353-V355 PolarHBondContact O-N 3.48Å; Y353-E356 PolarHBondContact O-N 3.34Å; Y353-L357 HydrophobicContact CE1-CD2 4.46Å; Y353-L357 WeakPolarHBondContact O-CB 3.41Å; Y353-L357 PolarHBondContact O-N 3.22Å
354Q88.2Confident82.6Confident63 Ų6373.6 Ų73.629%0.29440%0.395SS..Hα-helixtrans-63.6-36.1178.2-63.4-177.229.700112.3P347 A349 P350 E351 K358P347-Q354 HydrophobicContact CB-CG 4.25Å; P347-Q354 HydrophobicContact CG-CG 4.38Å; P347-Q354 PolarHBondContact O-NE2 3.26Å; A349-Q354 HydrophobicContact CB-CG 4.29Å; A349-Q354 PolarHBondContact O-NE2 3.32Å; P350-Q354 PolarHBondContact O-N 2.74Å; P350-Q354 VanDerWaalsContact O-N 3.14Å; E351-Q354 PolarHBondContact O-N 2.8Å; Q354-K358 WeakPolarHBondContact O-CG 3.3Å; Q354-K358 PolarHBondContact O-N 3.24Å
355V88.8Confident83.1Confident92 Ų9276.3 Ų76.356%0.55841%0.41SS*.Hα-helixtrans-66-47.3175.1171.80000110.4E351 W352 Y353 K358 A359E351-V355 WeakPolarHBondContact O-CG2 3.35Å; E351-V355 PolarHBondContact O-N 2.87Å; W352-V355 PolarHBondContact O-N 2.78Å; Y353-V355 VanDerWaalsContact C-N 3.29Å; Y353-V355 PolarHBondContact O-N 3.48Å; V355-K358 PolarHBondContact O-N 2.82Å; V355-A359 PolarHBondContact O-N 2.82Å
356E88.2Confident83Confident63 Ų6381.1 Ų81.129%0.29441%0.413SS..Hα-helixtrans-66.9-37.6-179.7-165.3179.1-176.200112.1H297 F299 W352 Y353 K358 A359 F360H297-E356 IonicContact CD2-OE2 3.2Å; F299-E356 HydrophobicContact CD2-CG 3.93Å; F299-E356 HydrophobicContact CE2-CB 3.91Å; F299-E356 HydrophobicContact CE2-CG 3.83Å; W352-E356 PolarHBondContact O-N 2.89Å; W352-E356 VanDerWaalsContact O-N 3.08Å; Y353-E356 PolarHBondContact O-N 3.34Å; E356-K358 VanDerWaalsContact C-N 3.34Å; E356-K358 PolarHBondContact O-N 2.83Å; E356-A359 WeakPolarHBondContact O-CB 3.31Å; E356-A359 PolarHBondContact O-N 2.79Å; E356-A359 VanDerWaalsContact O-N 3.15Å; E356-F360 WeakPolarHBondContact O-CB 3.31Å; E356-F360 PolarHBondContact O-N 3.39Å
357L89.6Confident84.1Confident8 Ų883.7 Ų83.74%0.04242%0.418CS..Hα-helixtrans-58.2-45.3174.8179.560.3000111.8F299 H339 P347 Y353 A359 F360 Q361F299-L357 HydrophobicContact CD1-CD1 4.31Å; F299-L357 HydrophobicContact CE1-CB 4.33Å; F299-L357 HydrophobicContact CE1-CD1 3.54Å; F299-L357 HydrophobicContact CE2-CB 4.1Å; F299-L357 VanDerWaalsContact CE2-N 3.34Å; F299-L357 HydrophobicContact CZ-CB 3.59Å; F299-L357 HydrophobicContact CZ-CD1 3.72Å; F299-L357 HydrophobicContact CZ-CG 4.23Å; H339-L357 HydrophobicContact CB-CD2 4.44Å; P347-L357 HydrophobicContact CB-CD2 4.49Å; P347-L357 HydrophobicContact CG-CD2 3.66Å; Y353-L357 HydrophobicContact CE1-CD2 4.46Å; Y353-L357 WeakPolarHBondContact O-CB 3.41Å; Y353-L357 PolarHBondContact O-N 3.22Å; L357-A359 VanDerWaalsContact C-N 3.33Å; L357-A359 PolarHBondContact O-N 2.94Å; L357-F360 PolarHBondContact O-N 2.98Å; L357-Q361 HydrophobicContact CD1-CG 4.28Å; L357-Q361 WeakPolarHBondContact O-CB 3.4Å; L357-Q361 VanDerWaalsContact O-CG 3.29Å; L357-Q361 WeakPolarHBondContact O-CG 3.38Å; L357-Q361 PolarHBondContact O-N 3.03Å
358K89.1Confident84.5Confident144 Ų14486.6 Ų86.663%0.62643%0.43SS*.Hα-helixtrans-63-41.3177.1-73.2173.1-176.9169.50111.5Q354 V355 E356 A362Q354-K358 WeakPolarHBondContact O-CG 3.3Å; Q354-K358 PolarHBondContact O-N 3.24Å; V355-K358 PolarHBondContact O-N 2.82Å; E356-K358 VanDerWaalsContact C-N 3.34Å; E356-K358 PolarHBondContact O-N 2.83Å; K358-A362 PolarHBondContact O-N 3.2Å; K358-A362 VanDerWaalsContact O-N 3.1Å
359A89.2Confident84.7Confident58 Ų5887.2 Ų87.248%0.47944%0.435SS..Hα-helixtrans-63.5-45.6176.700000111.2V355 E356 L357 A362 T363V355-A359 PolarHBondContact O-N 2.82Å; E356-A359 WeakPolarHBondContact O-CB 3.31Å; E356-A359 PolarHBondContact O-N 2.79Å; E356-A359 VanDerWaalsContact O-N 3.15Å; L357-A359 VanDerWaalsContact C-N 3.33Å; L357-A359 PolarHBondContact O-N 2.94Å; A359-A362 WeakPolarHBondContact O-CB 3.47Å; A359-A362 PolarHBondContact O-N 2.86Å; A359-T363 PolarHBondContact O-N 3.2Å
360F89.8Confident84.8Confident55 Ų5591.8 Ų91.824%0.24146%0.455CS..Hα-helixtrans-60.4-48.5176.6177.3-108.7000112.1F299 T300 E356 L357 A362 T363 Q364F299-F360 HydrophobicContact CB-CB 4.18Å; F299-F360 HydrophobicContact CB-CD1 3.86Å; F299-F360 HydrophobicContact CB-CD2 3.58Å; F299-F360 HydrophobicContact CB-CE1 4.1Å; F299-F360 HydrophobicContact CB-CE2 3.83Å; F299-F360 HydrophobicContact CB-CG 3.59Å; F299-F360 HydrophobicContact CB-CZ 4.08Å; F299-F360 HydrophobicContact CD1-CD1 4.1Å; F299-F360 HydrophobicContact CD1-CG 4.46Å; F299-F360 HydrophobicContact CD2-CB 3.94Å; F299-F360 HydrophobicContact CD2-CG 4.25Å; F299-F360 HydrophobicContact CG-CB 4.05Å; F299-F360 AromaticContact CG-CD1 3.95Å; F299-F360 HydrophobicContact CG-CD1 3.95Å; F299-F360 HydrophobicContact CG-CD2 4.34Å; F299-F360 AromaticContact CG-CG 3.85Å; F299-F360 HydrophobicContact CG-CG 3.85Å; T300-F360 HydrophobicContact CG2-CE2 3.84Å; E356-F360 WeakPolarHBondContact O-CB 3.31Å; E356-F360 PolarHBondContact O-N 3.39Å; L357-F360 PolarHBondContact O-N 2.98Å; F360-A362 VanDerWaalsContact C-N 3.26Å; F360-A362 PolarHBondContact O-N 3.1Å; F360-T363 PolarHBondContact O-N 3.36Å; F360-T363 PolarHBondContact O-OG1 2.95Å; F360-Q364 HydrophobicContact CE1-CG 4.12Å; F360-Q364 HydrophobicContact CE2-CG 4.38Å; F360-Q364 HydrophobicContact CZ-CG 4.04Å; F360-Q364 PolarHBondContact O-N 3.24Å
361Q89.4Confident84.9Confident90 Ų9096.3 Ų96.342%0.42148%0.476SS..Hα-helixtrans-58.1-37.6176.6-73.2172.8-13.500112.4L357 T363 Q364 Q365L357-Q361 HydrophobicContact CD1-CG 4.28Å; L357-Q361 WeakPolarHBondContact O-CB 3.4Å; L357-Q361 VanDerWaalsContact O-CG 3.29Å; L357-Q361 WeakPolarHBondContact O-CG 3.38Å; L357-Q361 PolarHBondContact O-N 3.03Å; Q361-T363 VanDerWaalsContact C-N 3.28Å; Q361-T363 PolarHBondContact O-N 2.87Å; Q361-Q364 PolarHBondContact O-N 2.99Å; Q361-Q365 WeakPolarHBondContact O-CG 3.22Å; Q361-Q365 PolarHBondContact O-N 3.25Å
362A89.3Confident84.7Confident55 Ų5592 Ų9246%0.45546%0.457SS..Hα-helixtrans-67.2-27175.900000113.3K358 A359 F360K358-A362 PolarHBondContact O-N 3.2Å; K358-A362 VanDerWaalsContact O-N 3.1Å; A359-A362 WeakPolarHBondContact O-CB 3.47Å; A359-A362 PolarHBondContact O-N 2.86Å; F360-A362 VanDerWaalsContact C-N 3.26Å; F360-A362 PolarHBondContact O-N 3.1Å
363T88.1Confident84.6Confident87 Ų8789.9 Ų89.953%0.53446%0.457SS..Hα-helixtrans-76.7-29.9174.2640000113.2A359 F360 Q361 Q365A359-T363 PolarHBondContact O-N 3.2Å; F360-T363 PolarHBondContact O-N 3.36Å; F360-T363 PolarHBondContact O-OG1 2.95Å; Q361-T363 VanDerWaalsContact C-N 3.28Å; Q361-T363 PolarHBondContact O-N 2.87Å; T363-Q365 VanDerWaalsContact C-N 3.33Å
364Q80.6Confident84.3Confident128 Ų12896.5 Ų96.560%0.59849%0.491SS*.Hα-helixtrans-75.5-20.7177.8-67.1-73.1-30.500113.3F360 Q361F360-Q364 HydrophobicContact CE1-CG 4.12Å; F360-Q364 HydrophobicContact CE2-CG 4.38Å; F360-Q364 HydrophobicContact CZ-CG 4.04Å; F360-Q364 PolarHBondContact O-N 3.24Å; Q361-Q364 PolarHBondContact O-N 2.99Å
365Q72.7Confident84Confident171 Ų17199.3 Ų99.380%0.79951%0.508SS*.THydrogen-bonded Turntrans-87.4-3.4178.9-69.9178.68.500113.7Q361 T363Q361-Q365 WeakPolarHBondContact O-CG 3.22Å; Q361-Q365 PolarHBondContact O-N 3.25Å; T363-Q365 VanDerWaalsContact C-N 3.33Å
366K53.4Low83.6Confident240 Ų24099.9 Ų99.9100%1.04350%0.503SS*.  trans-100.10173-72-178.3179.3176.40109.8

Retrieved 366 of 366 residues in 99.6 ms (Link to these results)

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