G4VJU9_SCHMA Loading...

C-type lectin domain-containing protein

AlphaFold DB , UniProt , Accession G4VJU9, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 233 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
1M60.6Low55.9Low197 Ų197123.6 Ų123.697%0.9763%0.627SS**  0-44.80-94.5-164.977.400113.8L3 L4 V5M1-L3 VanDerWaalsContact C-N 3.33Å; M1-L3 PolarHBondContact O-N 3.29Å; M1-L4 PolarHBondContact O-N 3.19Å; M1-V5 PolarHBondContact O-N 3.34Å
2L54.7Low55.4Low151 Ų151129.6 Ų129.679%0.79164%0.639SS**Hα-helixtrans-56.9-39.9-177.3-126.883.2000114.5L4 V5 V6L2-L4 VanDerWaalsContact C-N 3.32Å; L2-L4 PolarHBondContact O-N 3.14Å; L2-V5 PolarHBondContact O-N 3.29Å; L2-V6 WeakPolarHBondContact O-CG2 3.46Å; L2-V6 PolarHBondContact O-N 3.39Å; L2-V6 VanDerWaalsContact O-N 3.14Å
3L55.1Low54.5Low146 Ų146128.8 Ų128.876%0.76464%0.639SS**Hα-helixtrans-64.9-31.1179.3-85148.2000113.8M1 Q7M1-L3 VanDerWaalsContact C-N 3.33Å; M1-L3 PolarHBondContact O-N 3.29Å; L3-Q7 PolarHBondContact O-N 2.96Å
4L55.6Low53.9Low111 Ų111124.6 Ų124.658%0.58163%0.634SS**Hα-helixtrans-73.5-37.3176.7-99.3152.4000111.4M1 L2 Q7 I8M1-L4 PolarHBondContact O-N 3.19Å; L2-L4 VanDerWaalsContact C-N 3.32Å; L2-L4 PolarHBondContact O-N 3.14Å; L4-Q7 PolarHBondContact O-N 3.18Å; L4-I8 WeakPolarHBondContact O-CB 3.45Å; L4-I8 WeakPolarHBondContact O-CD1 3.23Å; L4-I8 WeakPolarHBondContact O-CG1 3.35Å; L4-I8 PolarHBondContact O-N 3.44Å
5V59.7Low53.8Low78 Ų78120.7 Ų120.747%0.47363%0.629SS.*Hα-helixtrans-67.7-38.8176.9-178.70000110.8M1 L2 I8 V9M1-V5 PolarHBondContact O-N 3.34Å; L2-V5 PolarHBondContact O-N 3.29Å; V5-I8 PolarHBondContact O-N 2.9Å; V5-V9 HydrophobicContact CG1-CG2 4.41Å; V5-V9 WeakPolarHBondContact O-CB 3.43Å; V5-V9 VanDerWaalsContact O-CG2 3.23Å; V5-V9 WeakPolarHBondContact O-CG2 3.37Å; V5-V9 PolarHBondContact O-N 3.4Å
6V57.7Low53.9Low76 Ų76124.9 Ų124.946%0.46164%0.635SS.*Hα-helixtrans-65.9-42.6176.2175.50000111.3L2 V9 F10L2-V6 WeakPolarHBondContact O-CG2 3.46Å; L2-V6 PolarHBondContact O-N 3.39Å; L2-V6 VanDerWaalsContact O-N 3.14Å; V6-V9 PolarHBondContact O-N 3.39Å; V6-F10 HydrophobicContact CG1-CD2 3.85Å; V6-F10 HydrophobicContact CG1-CE2 3.99Å; V6-F10 WeakPolarHBondContact O-CD2 3.43Å; V6-F10 PolarHBondContact O-N 2.91Å
7Q55.1Low54.7Low116 Ų116120.1 Ų120.154%0.54262%0.619SS.*Hα-helixtrans-64.3-42.9174.9-76.8-176.6-21.100112L3 L4 V9 F10 F11L3-Q7 PolarHBondContact O-N 2.96Å; L4-Q7 PolarHBondContact O-N 3.18Å; Q7-V9 VanDerWaalsContact C-N 3.32Å; Q7-V9 PolarHBondContact O-N 3.04Å; Q7-F10 PolarHBondContact O-N 2.85Å; Q7-F10 VanDerWaalsContact O-N 3.17Å; Q7-F11 HydrophobicContact CB-CD2 4.35Å; Q7-F11 HydrophobicContact CB-CE2 4.34Å; Q7-F11 WeakPolarHBondContact O-CD2 3.32Å; Q7-F11 PolarHBondContact O-N 3.5Å
8I57.3Low56.3Low86 Ų86117.9 Ų117.944%0.44161%0.608SS.*Hα-helixtrans-62.5-39.6176.9-67.8165000110.7L4 V5 F10 F11 Y12L4-I8 WeakPolarHBondContact O-CB 3.45Å; L4-I8 WeakPolarHBondContact O-CD1 3.23Å; L4-I8 WeakPolarHBondContact O-CG1 3.35Å; L4-I8 PolarHBondContact O-N 3.44Å; V5-I8 PolarHBondContact O-N 2.9Å; I8-F10 PolarHBondContact O-N 2.91Å; I8-F11 PolarHBondContact O-N 3.05Å; I8-Y12 HydrophobicContact CG2-CD2 3.64Å; I8-Y12 HydrophobicContact CG2-CE2 3.87Å; I8-Y12 WeakPolarHBondContact O-CB 3.05Å; I8-Y12 VanDerWaalsContact O-CD2 3.29Å; I8-Y12 WeakPolarHBondContact O-CD2 3.16Å; I8-Y12 PolarHBondContact O-N 2.87Å
9V56.4Low58.1Low76 Ų76116.9 Ų116.946%0.46160%0.601SS.*Hα-helixtrans-68.4-33.1175.5173.20000112.4V5 V6 Q7 N13V5-V9 HydrophobicContact CG1-CG2 4.41Å; V5-V9 WeakPolarHBondContact O-CB 3.43Å; V5-V9 VanDerWaalsContact O-CG2 3.23Å; V5-V9 WeakPolarHBondContact O-CG2 3.37Å; V5-V9 PolarHBondContact O-N 3.4Å; V6-V9 PolarHBondContact O-N 3.39Å; Q7-V9 VanDerWaalsContact C-N 3.32Å; Q7-V9 PolarHBondContact O-N 3.04Å; V9-N13 WeakPolarHBondContact CG1-ND2 3.26Å; V9-N13 WeakPolarHBondContact O-CB 3.29Å; V9-N13 PolarHBondContact O-N 3.32Å; V9-N13 PolarHBondContact O-ND2 3.49Å
10F52.6Low59.7Low159 Ų159116.9 Ų116.970%0.69760%0.596SS**Hα-helixtrans-72.7-33.7172.5-92.6-81000113V6 Q7 I8 A14V6-F10 HydrophobicContact CG1-CD2 3.85Å; V6-F10 HydrophobicContact CG1-CE2 3.99Å; V6-F10 WeakPolarHBondContact O-CD2 3.43Å; V6-F10 PolarHBondContact O-N 2.91Å; Q7-F10 PolarHBondContact O-N 2.85Å; Q7-F10 VanDerWaalsContact O-N 3.17Å; I8-F10 PolarHBondContact O-N 2.91Å; F10-A14 PolarHBondContact O-N 3.17Å
11F50.5Low61.1Low164 Ų164112 Ų11272%0.71957%0.572SS**Hα-helixtrans-77-30.2175.2-77-68.1000113.1Q7 I8Q7-F11 HydrophobicContact CB-CD2 4.35Å; Q7-F11 HydrophobicContact CB-CE2 4.34Å; Q7-F11 WeakPolarHBondContact O-CD2 3.32Å; Q7-F11 PolarHBondContact O-N 3.5Å; I8-F11 PolarHBondContact O-N 3.05Å
12Y49.6Very low62.4Low195 Ų195109.4 Ų109.477%0.76556%0.558SS**Hα-helixtrans-84.9-20.6176-87.3-91000113.9I8I8-Y12 HydrophobicContact CG2-CD2 3.64Å; I8-Y12 HydrophobicContact CG2-CE2 3.87Å; I8-Y12 WeakPolarHBondContact O-CB 3.05Å; I8-Y12 VanDerWaalsContact O-CD2 3.29Å; I8-Y12 WeakPolarHBondContact O-CD2 3.16Å; I8-Y12 PolarHBondContact O-N 2.87Å
13N43.7Very low64Low120 Ų120103 Ų10364%0.64253%0.528SS*.  trans-92.610.3170.9-75.2-66.8000113.9V9 A15V9-N13 WeakPolarHBondContact CG1-ND2 3.26Å; V9-N13 WeakPolarHBondContact O-CB 3.29Å; V9-N13 PolarHBondContact O-N 3.32Å; V9-N13 PolarHBondContact O-ND2 3.49Å; N13-A15 PolarHBondContact O-N 2.85Å
14A46Very low65.5Low69 Ų6999 Ų9957%0.5752%0.517SS*.  trans-7155.9150.400000108.8F10 Y16F10-A14 PolarHBondContact O-N 3.17Å; A14-Y16 PolarHBondContact O-N 2.96Å; A14-Y16 VanDerWaalsContact O-N 3.15Å
15A51.9Low67Low67 Ų6796.8 Ų96.855%0.55451%0.505SS*.  trans-66.5112.2168.800000105.6N13 A17N13-A15 PolarHBondContact O-N 2.85Å; A15-A17 WeakPolarHBondContact O-CA 3.3Å; A15-A17 WeakPolarHBondContact O-CB 3.45Å; A15-A17 PolarHBondContact O-N 3.41Å
16Y55.3Low68.3Low187 Ų18796.1 Ų96.173%0.73351%0.514SS*.  trans-38.898170.9-61.8-87000109.6A14 L18 D36 D38A14-Y16 PolarHBondContact O-N 2.96Å; A14-Y16 VanDerWaalsContact O-N 3.15Å; Y16-L18 VanDerWaalsContact C-N 3.32Å; Y16-L18 PolarHBondContact O-N 2.99Å; Y16-D36 VanDerWaalsContact CA-OD2 3.32Å; Y16-D36 WeakPolarHBondContact CA-OD2 3.45Å; Y16-D38 HydrophobicContact CD1-CB 4.27Å; Y16-D38 WeakPolarHBondContact CD1-OD2 3.4Å; Y16-D38 WeakPolarHBondContact CE1-OD2 3.38Å
17A68.5Low69.7Low44 Ų4496.9 Ų96.936%0.36452%0.52SS..  trans-91.576.7-16200000107.8A15 E19 G35 D36A15-A17 WeakPolarHBondContact O-CA 3.3Å; A15-A17 WeakPolarHBondContact O-CB 3.45Å; A15-A17 PolarHBondContact O-N 3.41Å; A17-E19 PolarHBondContact O-N 3.41Å; A17-G35 WeakPolarHBondContact O-CA 3.18Å; A17-D36 PolarHBondContact N-OD2 2.93Å
18L83.9Confident71.4Confident81 Ų8193.9 Ų93.942%0.42450%0.504SS..EExtended strand (participates in β ladder)trans-70.3111.2166.6-172.4152.4000108.1Y16 K20 V33 Y49Y16-L18 VanDerWaalsContact C-N 3.32Å; Y16-L18 PolarHBondContact O-N 2.99Å; L18-K20 HydrophobicContact CD2-CD 4.33Å; L18-K20 HydrophobicContact CD2-CG 3.85Å; L18-V33 HydrophobicContact CD1-CG1 4.11Å; L18-V33 HydrophobicContact CD2-CG1 4.04Å; L18-V33 HydrophobicContact CG-CG1 4.04Å; L18-Y49 HydrophobicContact CD1-CE2 4.04Å; L18-Y49 WeakPolarHBondContact CD2-OH 3.32Å
19E88.9Confident73.1Confident99 Ų9991.5 Ų91.546%0.46349%0.492SS..EExtended strand (participates in β ladder)trans-99.6148.6177.1-65.7-176.4179.800110.6A17 H34A17-E19 PolarHBondContact O-N 3.41Å; E19-H34 PolarHBondContact N-O 3.41Å; E19-H34 PolarHBondContact O-N 3.32Å; E19-H34 VanDerWaalsContact O-O 3.13Å; E19-H34 IonicContact OE2-CE1 3.02Å; E19-H34 PolarHBondContact OE2-CE1 2.61Å; E19-H34 IonicContact OE2-ND1 3.32Å; E19-H34 PolarHBondContact OE2-ND1 3.02Å
20K89.9Confident74.9Confident116 Ų11688 Ų8850%0.50447%0.471SS..EExtended strand (participates in β ladder)trans-130.9129.5175.5-62.3177.7-176.5179.70109.1L18 T31 F32 Y49L18-K20 HydrophobicContact CD2-CD 4.33Å; L18-K20 HydrophobicContact CD2-CG 3.85Å; K20-T31 HydrophobicContact CB-CG2 4.3Å; K20-F32 WeakPolarHBondContact CA-O 3.03Å; K20-Y49 WeakPolarHBondContact CE-OH 3.45Å; K20-Y49 PolarHBondContact NZ-OH 2.76Å; K20-Y49 VanDerWaalsContact NZ-OH 3.14Å
21S89.6Confident76.9Confident14 Ų1480.9 Ų80.910%0.09844%0.44CS..EExtended strand (participates in β ladder)trans-118144.9166.448.80000109.4T31 F32 H34 W107S21-T31 CarbonylContact O-C 3.56Å; S21-T31 WeakPolarHBondContact O-CA 3.11Å; S21-F32 PolarHBondContact N-O 3.16Å; S21-F32 PolarHBondContact O-N 3.11Å; S21-H34 PolarHBondContact OG-NE2 2.92Å; S21-W107 VanDerWaalsContact O-CZ2 3.28Å; S21-W107 WeakPolarHBondContact O-CZ2 3.4Å
22Q89.4Confident79.1Confident142 Ų14273 Ų7366%0.66441%0.406SS*.EExtended strand (participates in β ladder)trans-114.3145.5177.8-71.6-176-30.400111.8F30 T31 W107Q22-F30 WeakPolarHBondContact CA-O 3.14Å; Q22-T31 HydrophobicContact CG-CG2 4.31Å; Q22-W107 PolarHBondContact O-NE1 2.79Å
23G87.4Confident81.2Confident17 Ų1763.8 Ų63.818%0.17537%0.369CS..EExtended strand (participates in β ladder)trans-141.2159.1172.400000109.3F30G23-F30 PolarHBondContact N-O 3.41Å; G23-F30 PolarHBondContact O-N 3.41Å; G23-F30 VanDerWaalsContact O-O 3.14Å
24A87.4Confident83.6Confident63 Ų6358.3 Ų58.352%0.52134%0.34SS..EExtended strand (participates in β ladder)trans-140.4144.3-179.100000111.4R28A24-R28 WeakPolarHBondContact CA-O 3.1Å
25L86.7Confident85.7Confident63 Ų6355.6 Ų55.633%0.3332%0.319SS..EExtended strand (participates in β ladder)trans-131.392.5171.9-66.1171.5000108.5R28 F30 E100 A103L25-R28 PolarHBondContact N-O 3.25Å; L25-R28 WeakPolarHBondContact O-CB 3.46Å; L25-R28 PolarHBondContact O-N 3.25Å; L25-F30 HydrophobicContact CB-CE2 4.15Å; L25-F30 HydrophobicContact CD1-CE2 3.85Å; L25-F30 HydrophobicContact CD1-CZ 4.43Å; L25-F30 HydrophobicContact CG-CE2 4.17Å; L25-E100 HydrophobicContact CD1-CB 4.3Å; L25-E100 HydrophobicContact CD1-CG 3.84Å; L25-A103 HydrophobicContact CD1-CB 3.84Å; L25-A103 HydrophobicContact CD2-CB 3.69Å; L25-A103 HydrophobicContact CG-CB 4.35Å
26G85.9Confident87.6Confident65 Ų6554.8 Ų54.867%0.6731%0.305SS*.THydrogen-bonded Turntrans60.8-127.7-170.500000110.8R28G26-R28 PolarHBondContact O-N 3.05Å
27P87.5Confident89.2Confident91 Ų9151 Ų5159%0.59130%0.301SS*.THydrogen-bonded Turntrans-79.1-3.3-179.834.2-36000114
28R91.4Very high90.1Very high53 Ų5353.7 Ų53.720%0.231%0.31CS..EExtended strand (participates in β ladder)trans-92.2111.6-177.7-66.8173.572.389.5-5.4109.4A24 L25 G26 F30 S94 H96 E100 L190 V192A24-R28 WeakPolarHBondContact CA-O 3.1Å; L25-R28 PolarHBondContact N-O 3.25Å; L25-R28 WeakPolarHBondContact O-CB 3.46Å; L25-R28 PolarHBondContact O-N 3.25Å; G26-R28 PolarHBondContact O-N 3.05Å; R28-F30 HydrophobicContact CB-CE2 3.9Å; R28-F30 HydrophobicContact CB-CZ 4.33Å; R28-S94 PolarHBondContact NH2-O 3.11Å; R28-S94 PolarHBondContact NH2-OG 2.89Å; R28-H96 PolarHBondContact NH2-CD2 2.77Å; R28-E100 IonicContact CZ-OE1 2.87Å; R28-E100 IonicContact NE-OE1 2.93Å; R28-E100 PolarHBondContact NE-OE1 2.72Å; R28-E100 IonicContact NH2-OE1 3.34Å; R28-E100 PolarHBondContact NH2-OE1 3Å; R28-L190 HydrophobicContact CB-CD1 3.74Å; R28-L190 HydrophobicContact CG-CD1 4.28Å; R28-V192 HydrophobicContact CB-CG1 4.47Å; R28-V192 HydrophobicContact CG-CG1 3.89Å
29I93.1Very high90.5Very high36 Ų3650.1 Ų50.119%0.18529%0.292CS..EExtended strand (participates in β ladder)trans-99.3120.5-179.8-57.3172.4000108.7F75 L190 T191I29-F75 HydrophobicContact CD1-CE1 4.3Å; I29-F75 HydrophobicContact CD1-CE2 3.94Å; I29-F75 HydrophobicContact CD1-CZ 3.78Å; I29-F75 HydrophobicContact CG1-CE2 4.42Å; I29-F75 HydrophobicContact CG1-CZ 4.17Å; I29-L190 CarbonylContact O-C 3.6Å; I29-L190 WeakPolarHBondContact O-CA 2.7Å; I29-T191 PolarHBondContact N-O 3.22Å; I29-T191 VanDerWaalsContact N-O 3.09Å; I29-T191 PolarHBondContact O-N 2.92Å
30F94.4Very high90.8Very high3 Ų347.8 Ų47.81%0.01328%0.28CS..EExtended strand (participates in β ladder)trans-100.5131.4176.5-62.6-92000109.8Q22 G23 L25 R28 A93 E100 L104 W107 V188 C189 L190Q22-F30 WeakPolarHBondContact CA-O 3.14Å; G23-F30 PolarHBondContact N-O 3.41Å; G23-F30 PolarHBondContact O-N 3.41Å; G23-F30 VanDerWaalsContact O-O 3.14Å; L25-F30 HydrophobicContact CB-CE2 4.15Å; L25-F30 HydrophobicContact CD1-CE2 3.85Å; L25-F30 HydrophobicContact CD1-CZ 4.43Å; L25-F30 HydrophobicContact CG-CE2 4.17Å; R28-F30 HydrophobicContact CB-CE2 3.9Å; R28-F30 HydrophobicContact CB-CZ 4.33Å; F30-A93 HydrophobicContact CD1-CB 4.01Å; F30-A93 HydrophobicContact CE1-CB 3.97Å; F30-E100 HydrophobicContact CZ-CG 4.17Å; F30-E100 WeakPolarHBondContact CZ-OE1 3.48Å; F30-L104 HydrophobicContact CB-CD1 4.36Å; F30-L104 HydrophobicContact CD1-CD1 3.8Å; F30-L104 HydrophobicContact CE1-CD1 4.32Å; F30-L104 HydrophobicContact CG-CD1 4.12Å; F30-W107 HydrophobicContact CB-CE3 4.5Å; F30-W107 HydrophobicContact CB-CH2 3.94Å; F30-W107 HydrophobicContact CB-CZ3 3.65Å; F30-W107 WeakPolarHBondContact O-CH2 3.45Å; F30-V188 HydrophobicContact CB-CG1 3.95Å; F30-V188 HydrophobicContact CD1-CG1 3.8Å; F30-V188 HydrophobicContact CG-CG1 4.37Å; F30-C189 CarbonylContact C-O 3.55Å; F30-C189 WeakPolarHBondContact CA-O 3.47Å; F30-L190 HydrophobicContact CD1-CB 4.45Å; F30-L190 HydrophobicContact CD1-CD1 4.15Å; F30-L190 HydrophobicContact CD2-CD1 4.49Å; F30-L190 HydrophobicContact CE1-CB 4.44Å; F30-L190 HydrophobicContact CE1-CD1 3.86Å; F30-L190 HydrophobicContact CE2-CD1 4.19Å; F30-L190 HydrophobicContact CG-CD1 4.48Å; F30-L190 HydrophobicContact CZ-CD1 3.88Å
31T94.9Very high91.2Very high9 Ų944.5 Ų44.56%0.05527%0.268CS..EExtended strand (participates in β ladder)trans-119.3113.2173.2-58.40000108.7K20 S21 Q22 V33 V188 C189K20-T31 HydrophobicContact CB-CG2 4.3Å; S21-T31 CarbonylContact O-C 3.56Å; S21-T31 WeakPolarHBondContact O-CA 3.11Å; Q22-T31 HydrophobicContact CG-CG2 4.31Å; T31-V33 HydrophobicContact CG2-CG2 4.43Å; T31-V188 WeakPolarHBondContact O-CA 3.47Å; T31-C189 PolarHBondContact N-O 3.07Å; T31-C189 PolarHBondContact O-N 3.41Å
32F95Very high91.6Very high0 Ų046.7 Ų46.70%028%0.278CS..EExtended strand (participates in β ladder)trans-88.9122.8176.4177-132.1000108.5K20 S21 H34 W107 V108 Q111 E112 F116 Y171 Y186 F187 V188K20-F32 WeakPolarHBondContact CA-O 3.03Å; S21-F32 PolarHBondContact N-O 3.16Å; S21-F32 PolarHBondContact O-N 3.11Å; F32-H34 HydrophobicContact CD1-CB 4.11Å; F32-H34 AromaticContact CD1-CD2 3.17Å; F32-H34 WeakPolarHBondContact CD1-CD2 3.4Å; F32-H34 AromaticContact CD1-CG 3.81Å; F32-H34 AromaticContact CD1-NE2 3.89Å; F32-H34 HydrophobicContact CE1-CB 3.49Å; F32-H34 VanDerWaalsContact CE1-CB 3.49Å; F32-H34 AromaticContact CE1-CD2 3.38Å; F32-H34 WeakPolarHBondContact CE1-CD2 3.32Å; F32-H34 AromaticContact CE1-CG 3.49Å; F32-H34 VanDerWaalsContact CE1-CG 3.49Å; F32-H34 HydrophobicContact CE2-CB 4.24Å; F32-H34 AromaticContact CG-CD2 3.91Å; F32-H34 HydrophobicContact CZ-CB 3.56Å; F32-W107 HydrophobicContact CB-CH2 3.48Å; F32-W107 VanDerWaalsContact CB-CH2 3.48Å; F32-W107 HydrophobicContact CB-CZ2 4.01Å; F32-W107 HydrophobicContact CB-CZ3 4.01Å; F32-V108 HydrophobicContact CB-CG2 4.45Å; F32-V108 HydrophobicContact CD1-CG1 3.61Å; F32-V108 HydrophobicContact CD2-CG1 3.76Å; F32-V108 HydrophobicContact CE1-CG1 3.5Å; F32-V108 HydrophobicContact CE2-CG1 3.63Å; F32-V108 HydrophobicContact CG-CG1 3.76Å; F32-V108 HydrophobicContact CG-CG2 4.33Å; F32-V108 HydrophobicContact CZ-CG1 3.52Å; F32-Q111 HydrophobicContact CD1-CB 4.28Å; F32-Q111 HydrophobicContact CD1-CG 4.47Å; F32-Q111 HydrophobicContact CE1-CB 4.06Å; F32-E112 HydrophobicContact CE1-CB 3.92Å; F32-E112 HydrophobicContact CE1-CG 3.81Å; F32-E112 HydrophobicContact CZ-CB 3.89Å; F32-E112 HydrophobicContact CZ-CG 3.9Å; F32-F116 HydrophobicContact CE2-CB 4.08Å; F32-F116 HydrophobicContact CE2-CG 4.49Å; F32-Y171 WeakPolarHBondContact CZ-OH 3.33Å; F32-Y186 HydrophobicContact CZ-CD2 4.3Å; F32-Y186 HydrophobicContact CZ-CG 4.33Å; F32-F187 WeakPolarHBondContact CD2-O 3.38Å; F32-V188 HydrophobicContact CB-CG2 4.15Å; F32-V188 HydrophobicContact CD2-CG2 3.65Å; F32-V188 HydrophobicContact CG-CG2 4.3Å
33V94.7Very high92Very high0 Ų040.1 Ų40.10%025%0.248CC..EExtended strand (participates in β ladder)trans-105.6114-179-175.50000108L18 T31 Y49 Y186 F187L18-V33 HydrophobicContact CD1-CG1 4.11Å; L18-V33 HydrophobicContact CD2-CG1 4.04Å; L18-V33 HydrophobicContact CG-CG1 4.04Å; T31-V33 HydrophobicContact CG2-CG2 4.43Å; V33-Y49 HydrophobicContact CG1-CE1 4.12Å; V33-Y49 HydrophobicContact CG2-CD1 4.32Å; V33-Y49 HydrophobicContact CG2-CE1 3.7Å; V33-Y186 WeakPolarHBondContact O-CB 3.44Å; V33-F187 HydrophobicContact CB-CD1 4.32Å; V33-F187 HydrophobicContact CB-CD2 4.11Å; V33-F187 HydrophobicContact CB-CE1 3.89Å; V33-F187 HydrophobicContact CB-CE2 3.68Å; V33-F187 HydrophobicContact CB-CG 4.41Å; V33-F187 HydrophobicContact CB-CZ 3.55Å; V33-F187 HydrophobicContact CG1-CE1 3.78Å; V33-F187 HydrophobicContact CG1-CE2 4.11Å; V33-F187 HydrophobicContact CG1-CZ 3.49Å; V33-F187 VanDerWaalsContact CG1-CZ 3.49Å; V33-F187 HydrophobicContact CG2-CD2 4.18Å; V33-F187 HydrophobicContact CG2-CE2 3.61Å; V33-F187 HydrophobicContact CG2-CZ 3.89Å; V33-F187 PolarHBondContact N-O 3.28Å; V33-F187 PolarHBondContact O-N 2.62Å
34H93.9Very high92.5Very high5 Ų543.7 Ų43.72%0.02327%0.27CS..EExtended strand (participates in β ladder)trans-144.4-169.8-17463.898.8000111.1E19 S21 F32 A39 E112 Y186E19-H34 PolarHBondContact N-O 3.41Å; E19-H34 PolarHBondContact O-N 3.32Å; E19-H34 VanDerWaalsContact O-O 3.13Å; E19-H34 IonicContact OE2-CE1 3.02Å; E19-H34 PolarHBondContact OE2-CE1 2.61Å; E19-H34 IonicContact OE2-ND1 3.32Å; E19-H34 PolarHBondContact OE2-ND1 3.02Å; S21-H34 PolarHBondContact OG-NE2 2.92Å; F32-H34 HydrophobicContact CD1-CB 4.11Å; F32-H34 AromaticContact CD1-CD2 3.17Å; F32-H34 WeakPolarHBondContact CD1-CD2 3.4Å; F32-H34 AromaticContact CD1-CG 3.81Å; F32-H34 AromaticContact CD1-NE2 3.89Å; F32-H34 HydrophobicContact CE1-CB 3.49Å; F32-H34 VanDerWaalsContact CE1-CB 3.49Å; F32-H34 AromaticContact CE1-CD2 3.38Å; F32-H34 WeakPolarHBondContact CE1-CD2 3.32Å; F32-H34 AromaticContact CE1-CG 3.49Å; F32-H34 VanDerWaalsContact CE1-CG 3.49Å; F32-H34 HydrophobicContact CE2-CB 4.24Å; F32-H34 AromaticContact CG-CD2 3.91Å; F32-H34 HydrophobicContact CZ-CB 3.56Å; H34-A39 WeakPolarHBondContact O-CB 3.37Å; H34-E112 HydrophobicContact CB-CG 4.13Å; H34-Y186 HydrophobicContact CB-CD1 4.02Å; H34-Y186 HydrophobicContact CB-CD2 4.25Å; H34-Y186 HydrophobicContact CB-CE1 4.34Å; H34-Y186 HydrophobicContact CB-CG 3.98Å
35G91.1Very high93Very high13 Ų1342.4 Ų42.413%0.13426%0.259CS..EExtended strand (participates in β ladder)trans135.9-139-177.800000111.9A17 Y186A17-G35 WeakPolarHBondContact O-CA 3.18Å; G35-Y186 VanDerWaalsContact O-CZ 3.28Å; G35-Y186 PolarHBondContact O-OH 2.92Å
36D90Very high93.6Very high50 Ų5039.4 Ų39.427%0.26724%0.244SC..SBendtrans-71.4-172.9174.963.230.6000113.5Y16 A17 D38 A39 Y186Y16-D36 VanDerWaalsContact CA-OD2 3.32Å; Y16-D36 WeakPolarHBondContact CA-OD2 3.45Å; A17-D36 PolarHBondContact N-OD2 2.93Å; D36-D38 PolarHBondContact O-N 2.79Å; D36-D38 WeakPolarHBondContact OD1-CA 3.39Å; D36-D38 WeakPolarHBondContact OD1-CB 3.32Å; D36-D38 PolarHBondContact OD1-N 3.15Å; D36-A39 PolarHBondContact O-N 3.18Å; D36-A39 PolarHBondContact OD1-N 2.96Å; D36-A39 VanDerWaalsContact OD1-N 3.13Å; D36-Y186 WeakPolarHBondContact O-CE1 3.46Å; D36-Y186 PolarHBondContact O-OH 2.82Å
37V88.9Confident94.1Very high107 Ų10737.1 Ų37.165%0.64822%0.215SC*.G310 helixtrans-64-27.5-179.9177.40000112K40V37-K40 WeakPolarHBondContact O-CB 3.36Å; V37-K40 PolarHBondContact O-N 3.46Å
38D88.7Confident94.6Very high101 Ų10138.5 Ų38.554%0.5421%0.214SC..G310 helixtrans-79.1-21.3-177.9-63.8-41.5000112.2Y16 D36 K40Y16-D38 HydrophobicContact CD1-CB 4.27Å; Y16-D38 WeakPolarHBondContact CD1-OD2 3.4Å; Y16-D38 WeakPolarHBondContact CE1-OD2 3.38Å; D36-D38 PolarHBondContact O-N 2.79Å; D36-D38 WeakPolarHBondContact OD1-CA 3.39Å; D36-D38 WeakPolarHBondContact OD1-CB 3.32Å; D36-D38 PolarHBondContact OD1-N 3.15Å; D38-K40 PolarHBondContact O-N 3.29Å
39A92.2Very high94.9Very high6 Ų638.2 Ų38.25%0.0521%0.213CC..G310 helixtrans-67.8-12.9168.700000113.5H34 D36 Y186H34-A39 WeakPolarHBondContact O-CB 3.37Å; D36-A39 PolarHBondContact O-N 3.18Å; D36-A39 PolarHBondContact OD1-N 2.96Å; D36-A39 VanDerWaalsContact OD1-N 3.13Å; A39-Y186 HydrophobicContact CB-CD1 4.35Å; A39-Y186 HydrophobicContact CB-CE1 4.02Å
40K95.5Very high95Very high50 Ų5036.5 Ų36.522%0.21720%0.204CC..  trans-79.9122.4175.9-61.3-179.1-179.1173.50110.9V37 D38 K184 K185 Y186V37-K40 WeakPolarHBondContact O-CB 3.36Å; V37-K40 PolarHBondContact O-N 3.46Å; D38-K40 PolarHBondContact O-N 3.29Å; K40-K184 HydrophobicContact CB-CB 3.89Å; K40-K185 WeakPolarHBondContact CA-O 3.32Å; K40-Y186 HydrophobicContact CD-CE1 4.28Å; K40-Y186 WeakPolarHBondContact CE-OH 3.26Å; K40-Y186 HydrophobicContact CG-CD1 3.6Å; K40-Y186 HydrophobicContact CG-CE1 3.38Å; K40-Y186 HydrophobicContact CG-CG 4.27Å
41L96.9Very high95.1Very high47 Ų4739.6 Ų39.625%0.24622%0.219CC..BIsolated β-bridgetrans-114.5154179.8-63.1-176.7000111.5A45 A46 W117 K184 K185 F187L41-A45 HydrophobicContact CB-CB 4.14Å; L41-A45 HydrophobicContact CD1-CB 4.36Å; L41-A45 HydrophobicContact CD2-CB 4.45Å; L41-A46 HydrophobicContact CB-CB 4.07Å; L41-W117 PolarHBondContact O-NE1 3.41Å; L41-K184 WeakPolarHBondContact O-CA 3.36Å; L41-K185 PolarHBondContact N-O 2.83Å; L41-K185 PolarHBondContact O-N 3.34Å; L41-F187 HydrophobicContact CB-CD1 4.33Å; L41-F187 HydrophobicContact CB-CE1 4.03Å; L41-F187 HydrophobicContact CD1-CE1 3.63Å; L41-F187 HydrophobicContact CD1-CZ 3.78Å; L41-F187 HydrophobicContact CG-CE1 3.84Å; L41-F187 HydrophobicContact CG-CZ 4.48Å
42N98.1Very high94.9Very high59 Ų5941.2 Ų41.232%0.31623%0.23SC..  trans-69.6164.3163.97242000109.9S44 A45 A46 E183N42-S44 VanDerWaalsContact C-N 3.33Å; N42-S44 PolarHBondContact O-N 3.45Å; N42-S44 PolarHBondContact OD1-N 3.42Å; N42-A45 PolarHBondContact O-N 2.89Å; N42-A45 WeakPolarHBondContact OD1-CB 3.25Å; N42-A45 PolarHBondContact OD1-N 3.31Å; N42-A46 WeakPolarHBondContact O-CB 3.34Å; N42-A46 PolarHBondContact O-N 2.9Å; N42-E183 WeakPolarHBondContact CA-O 3.44Å
43F98.4Very high94.5Very high5 Ų543 Ų432%0.02224%0.239CC..Hα-helixtrans-59-43.1-171-173.2-82.1000113.2A46 E47 L92 W117 I118 K121 V139 C166 C181F43-A46 PolarHBondContact O-N 3.4Å; F43-E47 PolarHBondContact O-N 2.82Å; F43-L92 HydrophobicContact CD1-CD1 4.24Å; F43-L92 HydrophobicContact CD2-CD1 4.05Å; F43-L92 HydrophobicContact CE1-CD1 3.98Å; F43-L92 HydrophobicContact CE2-CD1 3.86Å; F43-L92 HydrophobicContact CG-CD1 4.27Å; F43-L92 HydrophobicContact CZ-CD1 3.81Å; F43-W117 HydrophobicContact CD2-CD2 4.1Å; F43-W117 HydrophobicContact CD2-CE3 4.01Å; F43-W117 HydrophobicContact CD2-CG 4.36Å; F43-I118 WeakPolarHBondContact CE2-O 3.41Å; F43-K121 HydrophobicContact CE1-CD 4.41Å; F43-K121 HydrophobicContact CE1-CG 4.12Å; F43-K121 HydrophobicContact CZ-CG 4.01Å; F43-V139 HydrophobicContact CE1-CG1 3.74Å; F43-V139 HydrophobicContact CZ-CG1 3.85Å; F43-C166 HydrophobicContact CB-CB 4.14Å; F43-C166 VanDerWaalsContact CD1-SG 3.59Å; F43-C166 HydrophobicContact CD2-CB 3.38Å; F43-C166 WeakPolarHBondContact CD2-SG 3.22Å; F43-C166 HydrophobicContact CE2-CB 3.8Å; F43-C166 HydrophobicContact CG-CB 3.82Å; F43-C166 WeakPolarHBondContact CG-SG 3.41Å; F43-C181 HydrophobicContact CB-CB 4.14Å; F43-C181 PolarHBondContact N-O 3.42Å; F43-C181 VanDerWaalsContact N-O 3.07Å
44S98.3Very high93.5Very high92 Ų9243.2 Ų43.264%0.64324%0.242SC*.Hα-helixtrans-65.8-44-179.4-169.90000111.9N42 E47 H48N42-S44 VanDerWaalsContact C-N 3.33Å; N42-S44 PolarHBondContact O-N 3.45Å; N42-S44 PolarHBondContact OD1-N 3.42Å; S44-E47 PolarHBondContact O-N 3.19Å; S44-H48 WeakPolarHBondContact O-CB 3.45Å; S44-H48 PolarHBondContact O-N 2.9Å
45A98.1Very high92.3Very high36 Ų3650.9 Ų50.930%0.29827%0.271SS..Hα-helixtrans-66.5-37.117700000112.2L41 N42 H48 Y49L41-A45 HydrophobicContact CB-CB 4.14Å; L41-A45 HydrophobicContact CD1-CB 4.36Å; L41-A45 HydrophobicContact CD2-CB 4.45Å; N42-A45 PolarHBondContact O-N 2.89Å; N42-A45 WeakPolarHBondContact OD1-CB 3.25Å; N42-A45 PolarHBondContact OD1-N 3.31Å; A45-H48 PolarHBondContact O-N 3.37Å; A45-Y49 WeakPolarHBondContact O-CB 3.19Å; A45-Y49 PolarHBondContact O-N 2.9Å
46A98Very high90.9Very high0 Ų054.8 Ų54.80%029%0.288CS..Hα-helixtrans-64.5-43.6174.900000111.9L41 N42 F43 Y49 C50 L92 F187L41-A46 HydrophobicContact CB-CB 4.07Å; N42-A46 WeakPolarHBondContact O-CB 3.34Å; N42-A46 PolarHBondContact O-N 2.9Å; F43-A46 PolarHBondContact O-N 3.4Å; A46-Y49 WeakPolarHBondContact O-CB 3.28Å; A46-Y49 PolarHBondContact O-N 2.94Å; A46-C50 PolarHBondContact O-N 2.8Å; A46-C50 PolarHBondContact O-SG 3.33Å; A46-C50 VanDerWaalsContact O-SG 3.32Å; A46-L92 HydrophobicContact CB-CD1 4.27Å; A46-L92 HydrophobicContact CB-CD2 4.05Å; A46-F187 HydrophobicContact CB-CB 4.01Å; A46-F187 HydrophobicContact CB-CD1 3.81Å; A46-F187 HydrophobicContact CB-CD2 3.89Å; A46-F187 HydrophobicContact CB-CE1 4.23Å; A46-F187 HydrophobicContact CB-CE2 4.27Å; A46-F187 HydrophobicContact CB-CG 3.64Å; A46-F187 HydrophobicContact CB-CZ 4.43Å
47E98.1Very high89.2Confident16 Ų1656.3 Ų56.38%0.07530%0.303CS..Hα-helixtrans-61.6-47.1174.4177.755.5-158.600111.8F43 S44 Y49 C50 Q51 S91 L92 V139F43-E47 PolarHBondContact O-N 2.82Å; S44-E47 PolarHBondContact O-N 3.19Å; E47-Y49 PolarHBondContact O-N 2.92Å; E47-C50 PolarHBondContact O-N 2.82Å; E47-C50 VanDerWaalsContact O-N 3.12Å; E47-Q51 WeakPolarHBondContact O-CG 3.17Å; E47-Q51 PolarHBondContact O-N 2.78Å; E47-Q51 WeakPolarHBondContact OE1-CG 3.44Å; E47-Q51 PolarHBondContact OE1-NE2 3.26Å; E47-S91 WeakPolarHBondContact OE1-CB 3.43Å; E47-S91 PolarHBondContact OE1-OG 2.85Å; E47-S91 PolarHBondContact OE2-OG 2.89Å; E47-S91 VanDerWaalsContact OE2-OG 3.06Å; E47-L92 HydrophobicContact CB-CD1 3.92Å; E47-L92 HydrophobicContact CB-CG 4.27Å; E47-L92 VanDerWaalsContact OE2-CB 3.31Å; E47-L92 WeakPolarHBondContact OE2-CB 3.45Å; E47-L92 WeakPolarHBondContact OE2-CG 3.33Å; E47-L92 PolarHBondContact OE2-N 3.11Å; E47-V139 VanDerWaalsContact OE2-CG2 3.28Å; E47-V139 WeakPolarHBondContact OE2-CG2 3.23Å
48H97.4Very high87.3Confident121 Ų12156 Ų5656%0.5630%0.297SS*.Hα-helixtrans-60-37.6177.5-174.6-93000112S44 A45 Q51 S52S44-H48 WeakPolarHBondContact O-CB 3.45Å; S44-H48 PolarHBondContact O-N 2.9Å; A45-H48 PolarHBondContact O-N 3.37Å; H48-Q51 PolarHBondContact O-N 3.22Å; H48-S52 PolarHBondContact O-N 3.27Å
49Y96.4Very high85.4Confident46 Ų4655.9 Ų55.918%0.1830%0.3CS..Hα-helixtrans-62.9-45.5173.4-176.7-82.8000112.2L18 K20 V33 A45 A46 E47 Q51 S52 I53 F187L18-Y49 HydrophobicContact CD1-CE2 4.04Å; L18-Y49 WeakPolarHBondContact CD2-OH 3.32Å; K20-Y49 WeakPolarHBondContact CE-OH 3.45Å; K20-Y49 PolarHBondContact NZ-OH 2.76Å; K20-Y49 VanDerWaalsContact NZ-OH 3.14Å; V33-Y49 HydrophobicContact CG1-CE1 4.12Å; V33-Y49 HydrophobicContact CG2-CD1 4.32Å; V33-Y49 HydrophobicContact CG2-CE1 3.7Å; A45-Y49 WeakPolarHBondContact O-CB 3.19Å; A45-Y49 PolarHBondContact O-N 2.9Å; A46-Y49 WeakPolarHBondContact O-CB 3.28Å; A46-Y49 PolarHBondContact O-N 2.94Å; E47-Y49 PolarHBondContact O-N 2.92Å; Y49-Q51 VanDerWaalsContact C-N 3.33Å; Y49-Q51 PolarHBondContact O-N 3.29Å; Y49-S52 PolarHBondContact O-N 3.26Å; Y49-S52 PolarHBondContact O-OG 2.82Å; Y49-I53 HydrophobicContact CD1-CD1 3.76Å; Y49-I53 HydrophobicContact CD1-CG1 4.47Å; Y49-I53 HydrophobicContact CE1-CD1 3.19Å; Y49-I53 HydrophobicContact CE1-CG1 4.13Å; Y49-I53 PolarHBondContact O-N 3.31Å; Y49-F187 AromaticContact CD1-CE2 3.48Å; Y49-F187 HydrophobicContact CD1-CE2 3.48Å; Y49-F187 VanDerWaalsContact CD1-CE2 3.48Å; Y49-F187 AromaticContact CD1-CZ 3.56Å; Y49-F187 HydrophobicContact CD1-CZ 3.56Å; Y49-F187 HydrophobicContact CE1-CE2 4.11Å; Y49-F187 HydrophobicContact CE1-CZ 4.05Å; Y49-F187 HydrophobicContact CG-CE2 4.06Å; Y49-F187 AromaticContact CG-CZ 3.8Å; Y49-F187 HydrophobicContact CG-CZ 3.8Å
50C97Very high82.9Confident0 Ų061 Ų610%033%0.327CS..Hα-helixtrans-61.9-42.9177.5-65.20000111.6A46 E47 S52 I53 G54 T90 C189A46-C50 PolarHBondContact O-N 2.8Å; A46-C50 PolarHBondContact O-SG 3.33Å; A46-C50 VanDerWaalsContact O-SG 3.32Å; E47-C50 PolarHBondContact O-N 2.82Å; E47-C50 VanDerWaalsContact O-N 3.12Å; C50-S52 VanDerWaalsContact C-N 3.34Å; C50-S52 PolarHBondContact O-N 3.02Å; C50-I53 PolarHBondContact O-N 3.17Å; C50-G54 PolarHBondContact O-N 3.01Å; C50-T90 HydrophobicContact CB-CG2 4.16Å; C50-T90 VanDerWaalsContact O-CB 3.23Å; C50-T90 WeakPolarHBondContact O-CB 3.37Å; C50-T90 WeakPolarHBondContact O-CG2 3.38Å; C50-C189 WeakPolarHBondContact CA-SG 3.45Å; C50-C189 HydrophobicContact CB-CB 3.74Å; C50-C189 WeakPolarHBondContact CB-SG 3.09Å; C50-C189 WeakPolarHBondContact SG-CA 3.35Å; C50-C189 WeakPolarHBondContact SG-CB 3.4Å; C50-C189 CovalentContact SG-SG 2.04Å; C50-C189 PolarHBondContact SG-SG 2.9Å
51Q95.4Very high80.1Confident69 Ų6965.3 Ų65.332%0.32235%0.352SS..Hα-helixtrans-64.8-35.8178.1-68.4176.6-1.300112.9E47 H48 Y49 G54 R55 T90E47-Q51 WeakPolarHBondContact O-CG 3.17Å; E47-Q51 PolarHBondContact O-N 2.78Å; E47-Q51 WeakPolarHBondContact OE1-CG 3.44Å; E47-Q51 PolarHBondContact OE1-NE2 3.26Å; H48-Q51 PolarHBondContact O-N 3.22Å; Y49-Q51 VanDerWaalsContact C-N 3.33Å; Y49-Q51 PolarHBondContact O-N 3.29Å; Q51-G54 PolarHBondContact O-N 3.27Å; Q51-R55 PolarHBondContact O-N 3.39Å; Q51-T90 WeakPolarHBondContact CA-O 3.16Å
52S91.8Very high77.2Confident42 Ų4271.3 Ų71.329%0.29438%0.381SS..Hα-helixtrans-70.2-33.4179.971.90000112.8H48 Y49 C50 R55 L56H48-S52 PolarHBondContact O-N 3.27Å; Y49-S52 PolarHBondContact O-N 3.26Å; Y49-S52 PolarHBondContact O-OG 2.82Å; C50-S52 VanDerWaalsContact C-N 3.34Å; C50-S52 PolarHBondContact O-N 3.02Å; S52-R55 PolarHBondContact O-N 3.03Å; S52-L56 PolarHBondContact O-N 3.01Å
53I86Confident74Confident37 Ų3775.7 Ų75.719%0.1941%0.405CS..Hα-helixtrans-62.5-43.6174-69.9173.8000111Y49 C50 R55 L56 S57Y49-I53 HydrophobicContact CD1-CD1 3.76Å; Y49-I53 HydrophobicContact CD1-CG1 4.47Å; Y49-I53 HydrophobicContact CE1-CD1 3.19Å; Y49-I53 HydrophobicContact CE1-CG1 4.13Å; Y49-I53 PolarHBondContact O-N 3.31Å; C50-I53 PolarHBondContact O-N 3.17Å; I53-R55 VanDerWaalsContact C-N 3.28Å; I53-R55 PolarHBondContact O-N 2.88Å; I53-L56 PolarHBondContact O-N 3.31Å; I53-S57 PolarHBondContact O-N 3.13Å
54G74Confident71.1Confident6 Ų682.8 Ų82.86%0.06244%0.443CS..Hα-helixtrans-58.4-41.1178.700000112.3C50 Q51 S57C50-G54 PolarHBondContact O-N 3.01Å; Q51-G54 PolarHBondContact O-N 3.27Å; G54-S57 PolarHBondContact O-N 3.22Å
55R68.9Low68.3Low166 Ų16682 Ų8263%0.62644%0.437SS*.Hα-helixtrans-68.8-36.8179.7-67.1178.9-179.8165.81.7113.4Q51 S52 I53 S57 D58 T59Q51-R55 PolarHBondContact O-N 3.39Å; S52-R55 PolarHBondContact O-N 3.03Å; I53-R55 VanDerWaalsContact C-N 3.28Å; I53-R55 PolarHBondContact O-N 2.88Å; R55-S57 VanDerWaalsContact C-N 3.29Å; R55-S57 PolarHBondContact O-N 2.92Å; R55-D58 PolarHBondContact O-N 2.74Å; R55-T59 PolarHBondContact O-N 2.85Å; R55-T59 PolarHBondContact O-OG1 2.83Å
56L60.6Low65.3Low94 Ų9489.4 Ų89.449%0.49246%0.463SS..Hα-helixtrans-66.1-32.1179.4-79.3158.6000112.4S52 I53 D58 T59 N60S52-L56 PolarHBondContact O-N 3.01Å; I53-L56 PolarHBondContact O-N 3.31Å; L56-D58 VanDerWaalsContact C-N 3.27Å; L56-D58 PolarHBondContact O-N 3.09Å; L56-T59 PolarHBondContact O-N 2.82Å; L56-T59 PolarHBondContact O-OG1 3.37Å; L56-N60 PolarHBondContact O-N 2.77Å
57S54.4Low62.6Low82 Ų8296.3 Ų96.357%0.57350%0.5SS*.Hα-helixtrans-68-25.8175.2-66.40000113.3I53 G54 R55I53-S57 PolarHBondContact O-N 3.13Å; G54-S57 PolarHBondContact O-N 3.22Å; R55-S57 VanDerWaalsContact C-N 3.29Å; R55-S57 PolarHBondContact O-N 2.92Å
58D50.1Low59.9Low100 Ų100104.3 Ų104.354%0.53554%0.535SS..Hα-helixtrans-84.3-20.6178.2-66.6-27.4000112.6R55 L56R55-D58 PolarHBondContact O-N 2.74Å; L56-D58 VanDerWaalsContact C-N 3.27Å; L56-D58 PolarHBondContact O-N 3.09Å
59T47.7Very low57Low99 Ų99107.7 Ų107.761%0.60755%0.551SS**Hα-helixtrans-100.5-18.3-174.751.60000115.2R55 L56 N61R55-T59 PolarHBondContact O-N 2.85Å; R55-T59 PolarHBondContact O-OG1 2.83Å; L56-T59 PolarHBondContact O-N 2.82Å; L56-T59 PolarHBondContact O-OG1 3.37Å; T59-N61 PolarHBondContact O-N 3.29Å
60N38.8Very low54.1Low115 Ų115112.3 Ų112.362%0.61558%0.578SS**  trans-97.668.7-170.5-67.7-6.4000113L56L56-N60 PolarHBondContact O-N 2.77Å
61N36.8Very low51.6Low139 Ų139124.2 Ų124.274%0.74362%0.623SS**  trans-99.568151-87.8-40.4000108.5T59T59-N61 PolarHBondContact O-N 3.29Å
62M36.5Very low49Very low174 Ų174128.9 Ų128.986%0.85765%0.645SS**SBendtrans-166.2109.7163.4-120.3-176.2164.300111
63D31.6Very low46.3Very low151 Ų151135 Ų13581%0.80767%0.669SS**  trans56.389.6136-145.218.1000117.9
64D37.6Very low44.1Very low153 Ų153140.8 Ų140.882%0.81870%0.699SS**  -158.6109.9129.5-147.5-6.2000113.3
65S38.6Very low42.6Very low76 Ų76147.5 Ų147.553%0.53173%0.727SS.*  trans6.9131.1139.5-146.60000120
66K35.6Very low41.2Very low191 Ų191145.4 Ų145.483%0.8374%0.738SS**  trans60105.4145.5-66.1168.9-177176.40116.8
67D42.3Very low39.9Very low146 Ų146147 Ų14778%0.78175%0.747SS**  170.7152.992.9-147.1-10.1000110.6
68K41.3Very low39.2Very low184 Ų184149 Ų14980%0.876%0.758SS**  trans76.385.3166.8-63.8-179.2-178.71740118.5
69Q36.2Very low38.5Very low192 Ų192147.5 Ų147.590%0.89776%0.755SS**  trans-29148138.4-72.5171.8-32.300113.6
70N35.3Very low38.1Very low142 Ų142152 Ų15276%0.75977%0.769SS**  trans100.866.8157.4-13914.7000116.6
71R43.3Very low38.2Very low251 Ų251150.3 Ų150.395%0.94777%0.766SS**  trans-150.8113.9133.8-111.7171.5-174.5170.42.9111.2
72Q41.9Very low38.9Very low166 Ų166153 Ų15378%0.77677%0.774SS**  trans-64.5134.5-177.5-77.1164.4-22.600112.4
73H34.8Very low39.6Very low171 Ų171154.7 Ų154.779%0.79278%0.777SS**  trans52.984.9143.3-67.5-76000118.8
74L40.1Very low41.1Very low159 Ų159153 Ų15383%0.83277%0.767SS**SBendtrans-169.8130.1136.9-93.3134.7000106.1
75F42.9Very low43.1Very low147 Ų147147.8 Ų147.865%0.64575%0.75SS**  trans86.183.9-170.9-50.5-71.1000115.7I29I29-F75 HydrophobicContact CD1-CE1 4.3Å; I29-F75 HydrophobicContact CD1-CE2 3.94Å; I29-F75 HydrophobicContact CD1-CZ 3.78Å; I29-F75 HydrophobicContact CG1-CE2 4.42Å; I29-F75 HydrophobicContact CG1-CZ 4.17Å
76S37.9Very low45.2Very low122 Ų122146.8 Ų146.885%0.85374%0.738SS**  trans-56.3126.7158-31.40000110.3
77N34.2Very low47.6Very low128 Ų128140 Ų14068%0.68471%0.712SS**  trans12.1120.4159.7-75.9-1.2000119S79N77-S79 WeakPolarHBondContact CB-OG 3.36Å; N77-S79 PolarHBondContact O-N 2.87Å
78P39.4Very low49.9Very low124 Ų124136.9 Ų136.981%0.80570%0.695SS**SBendtrans-79.467.7154.734.7-28.9000108.8
79S35.2Very low52.3Low68 Ų68134.3 Ų134.348%0.47668%0.68SS.*SBendtrans-13878.5172.969.40000108.7N77N77-S79 WeakPolarHBondContact CB-OG 3.36Å; N77-S79 PolarHBondContact O-N 2.87Å
80Q40.7Very low55.2Low193 Ų193125.5 Ų125.590%0.90264%0.64SS**SBendtrans15113.3158.2-83.7174.21.900116.1H82Q80-H82 VanDerWaalsContact C-N 3.29Å; Q80-H82 PolarHBondContact O-N 3.26Å
81S40.9Very low58.1Low79 Ų79119 Ų11955%0.55261%0.605SS**  trans-83.260.8176.4-178.70000113.6
82H49.7Very low60.7Low196 Ų196107 Ų10791%0.90756%0.56SS**SBendtrans-97.57162.5-99.4-68.5000112.6Q80Q80-H82 VanDerWaalsContact C-N 3.29Å; Q80-H82 PolarHBondContact O-N 3.26Å
83K51.6Low63.4Low210 Ų21099.1 Ų99.191%0.91352%0.523SS*.SBendtrans-113.4-8.5-178.2-85.8-171.7175.3-1780116.2
84D63Low66.4Low114 Ų11491 Ų9161%0.6149%0.485SS*.SBendtrans-1134-172.2-146.412.7000115M86D84-M86 PolarHBondContact O-N 3.3Å
85G81.1Confident69Low44 Ų4483.4 Ų83.445%0.45445%0.445SS..  trans61.41.4175.100000115.6N196G85-N196 VanDerWaalsContact O-CB 3.26Å; G85-N196 WeakPolarHBondContact O-CB 3.4Å; G85-N196 PolarHBondContact O-N 2.84Å
86M81Confident71.6Confident56 Ų5678.5 Ų78.528%0.27642%0.424SS..EExtended strand (participates in β ladder)trans-87.7134.5179.2-65.3-66.5-74.300110.7D84 P193 V194 F195D84-M86 PolarHBondContact O-N 3.3Å; M86-P193 VanDerWaalsContact CE-C 3.42Å; M86-P193 HydrophobicContact CE-CB 3.63Å; M86-P193 HydrophobicContact CE-CG 4.3Å; M86-P193 WeakPolarHBondContact CE-O 3.06Å; M86-V194 CarbonylContact C-O 3.44Å; M86-V194 VanDerWaalsContact CA-O 3.32Å; M86-V194 WeakPolarHBondContact CA-O 3.31Å; M86-F195 HydrophobicContact CG-CD1 4.18Å; M86-F195 HydrophobicContact CG-CE1 4.06Å; M86-F195 HydrophobicContact SD-CB 4.2Å; M86-F195 HydrophobicContact SD-CD1 3.25Å; M86-F195 WeakPolarHBondContact SD-CD1 3.43Å; M86-F195 HydrophobicContact SD-CD2 3.69Å; M86-F195 HydrophobicContact SD-CE1 3.33Å; M86-F195 WeakPolarHBondContact SD-CE1 3.43Å; M86-F195 HydrophobicContact SD-CE2 3.76Å; M86-F195 HydrophobicContact SD-CG 3.44Å; M86-F195 WeakPolarHBondContact SD-CG 3.45Å; M86-F195 HydrophobicContact SD-CZ 3.58Å; M86-F195 VanDerWaalsContact SD-CZ 3.58Å
87V87.2Confident74.3Confident48 Ų4874.8 Ų74.829%0.29140%0.398SS..EExtended strand (participates in β ladder)trans-123.1152.3172.8-670000109.8V194 N196V87-V194 HydrophobicContact CG2-CG2 3.74Å; V87-V194 PolarHBondContact N-O 2.97Å; V87-V194 PolarHBondContact O-N 3.36Å; V87-N196 HydrophobicContact CG1-CB 3.86Å; V87-N196 HydrophobicContact CG2-CB 4.02Å
88L89.6Confident77.2Confident80 Ų8075.2 Ų75.242%0.41939%0.391SS..EExtended strand (participates in β ladder)trans-86.9123.8176.1-66.6178.7000109.7T191 P193L88-T191 HydrophobicContact CB-CG2 4.1Å; L88-T191 HydrophobicContact CD2-CG2 4.36Å; L88-P193 HydrophobicContact CD2-CB 4.07Å
89R92.3Very high79.8Confident131 Ų13173.6 Ų73.649%0.49438%0.381SS..EExtended strand (participates in β ladder)trans-110.3131.6174.7-172.3170.3177.5161.7-3.6109.9T191 V192 V194R89-T191 WeakPolarHBondContact O-CA 3.32Å; R89-V192 PolarHBondContact N-O 2.88Å; R89-V192 PolarHBondContact O-N 3.16Å; R89-V194 HydrophobicContact CB-CG1 4.22Å; R89-V194 HydrophobicContact CB-CG2 3.8Å
90T96Very high82.6Confident7 Ų771.1 Ų71.14%0.04336%0.362CS..EExtended strand (participates in β ladder)trans-118.9132.4178.1-53.70000110.6C50 Q51 C189 L190 T191C50-T90 HydrophobicContact CB-CG2 4.16Å; C50-T90 VanDerWaalsContact O-CB 3.23Å; C50-T90 WeakPolarHBondContact O-CB 3.37Å; C50-T90 WeakPolarHBondContact O-CG2 3.38Å; Q51-T90 WeakPolarHBondContact CA-O 3.16Å; T90-C189 HydrophobicContact CG2-CB 3.88Å; T90-L190 VanDerWaalsContact CA-O 3.28Å; T90-L190 WeakPolarHBondContact CA-O 3.33Å; T90-T191 WeakPolarHBondContact CG2-OG1 3.41Å; T90-T191 WeakPolarHBondContact OG1-CB 3.34Å; T90-T191 WeakPolarHBondContact OG1-CG2 3.45Å; T90-T191 PolarHBondContact OG1-OG1 3.5Å
91S97.4Very high85.2Confident4 Ų462.1 Ų62.13%0.02832%0.32CS..EExtended strand (participates in β ladder)trans-152.6172-178.4-173.50000109.1E47 V139 C189 L190E47-S91 WeakPolarHBondContact OE1-CB 3.43Å; E47-S91 PolarHBondContact OE1-OG 2.85Å; E47-S91 PolarHBondContact OE2-OG 2.89Å; E47-S91 VanDerWaalsContact OE2-OG 3.06Å; S91-V139 WeakPolarHBondContact OG-CG2 3.47Å; S91-C189 CarbonylContact O-C 3.53Å; S91-C189 WeakPolarHBondContact O-CA 3.34Å; S91-L190 PolarHBondContact N-O 3.18Å; S91-L190 PolarHBondContact O-N 3.33Å
92L98.1Very high87.7Confident0 Ų061.3 Ų61.30%031%0.309CS..EExtended strand (participates in β ladder)trans-59.5141169.7-77.3170.8000110.3F43 A46 E47 S94 W117 G119 V139 F187F43-L92 HydrophobicContact CD1-CD1 4.24Å; F43-L92 HydrophobicContact CD2-CD1 4.05Å; F43-L92 HydrophobicContact CE1-CD1 3.98Å; F43-L92 HydrophobicContact CE2-CD1 3.86Å; F43-L92 HydrophobicContact CG-CD1 4.27Å; F43-L92 HydrophobicContact CZ-CD1 3.81Å; A46-L92 HydrophobicContact CB-CD1 4.27Å; A46-L92 HydrophobicContact CB-CD2 4.05Å; E47-L92 HydrophobicContact CB-CD1 3.92Å; E47-L92 HydrophobicContact CB-CG 4.27Å; E47-L92 VanDerWaalsContact OE2-CB 3.31Å; E47-L92 WeakPolarHBondContact OE2-CB 3.45Å; E47-L92 WeakPolarHBondContact OE2-CG 3.33Å; E47-L92 PolarHBondContact OE2-N 3.11Å; L92-S94 PolarHBondContact O-N 3.08Å; L92-W117 HydrophobicContact CD2-CB 4.42Å; L92-G119 VanDerWaalsContact CB-CA 3.42Å; L92-V139 HydrophobicContact CB-CG2 3.92Å; L92-F187 HydrophobicContact CD2-CB 3.79Å; L92-F187 HydrophobicContact CD2-CD2 3.96Å; L92-F187 HydrophobicContact CD2-CG 4.27Å
93A97.6Very high89.7Confident0 Ų053.5 Ų53.50%028%0.279CS..PPolyproline II helixtrans-61.2123.4-166.900000114F30 I118 G119 W138 V188 L190F30-A93 HydrophobicContact CD1-CB 4.01Å; F30-A93 HydrophobicContact CE1-CB 3.97Å; A93-I118 HydrophobicContact CB-CG2 4.49Å; A93-I118 WeakPolarHBondContact O-CB 3.37Å; A93-G119 PolarHBondContact O-N 3.35Å; A93-W138 WeakPolarHBondContact O-CZ3 3.13Å; A93-V188 HydrophobicContact CB-CB 4.17Å; A93-V188 HydrophobicContact CB-CG1 3.9Å; A93-V188 WeakPolarHBondContact CB-O 3.35Å; A93-V188 PolarHBondContact N-O 2.78Å; A93-L190 HydrophobicContact CB-CB 3.9Å
94S97.4Very high91.6Very high0 Ų043.6 Ų43.60%024%0.236CC..PPolyproline II helixtrans-81.1150.4160.255.90000110.7R28 L92 H96 D140 S142 L190R28-S94 PolarHBondContact NH2-O 3.11Å; R28-S94 PolarHBondContact NH2-OG 2.89Å; L92-S94 PolarHBondContact O-N 3.08Å; S94-H96 WeakPolarHBondContact CB-NE2 3.41Å; S94-H96 PolarHBondContact OG-NE2 2.91Å; S94-D140 WeakPolarHBondContact CB-OD2 3.37Å; S94-D140 PolarHBondContact OG-OD2 2.87Å; S94-S142 WeakPolarHBondContact CB-OG 3.39Å; S94-L190 VanDerWaalsContact OG-CD2 3.31Å; S94-L190 WeakPolarHBondContact OG-CD2 3.38Å
95V96.8Very high93Very high0 Ų038.9 Ų38.90%021%0.211CC..  trans-137121.6179.3-178.40000109E100 N101 L104 W138 F146 W176V95-E100 HydrophobicContact CG1-CB 4.35Å; V95-E100 HydrophobicContact CG1-CG 4.16Å; V95-N101 HydrophobicContact CG1-CB 3.76Å; V95-L104 HydrophobicContact CG2-CD2 4Å; V95-W138 HydrophobicContact CB-CH2 4.2Å; V95-W138 HydrophobicContact CB-CZ2 4.42Å; V95-W138 WeakPolarHBondContact O-CZ2 3.41Å; V95-F146 HydrophobicContact CG1-CD1 4.38Å; V95-F146 HydrophobicContact CG1-CE1 4.34Å; V95-W176 HydrophobicContact CB-CH2 4.09Å; V95-W176 HydrophobicContact CB-CZ2 3.68Å; V95-W176 HydrophobicContact CG1-CH2 4.49Å; V95-W176 HydrophobicContact CG1-CZ2 3.83Å; V95-W176 HydrophobicContact CG2-CZ2 4.41Å
96H95.7Very high93.5Very high44 Ų4443 Ų4320%0.20422%0.216CC..  trans-1161.5-169.2-62.7-75000113.9R28 S94 E100 W138 S142 K143 D145 F146R28-H96 PolarHBondContact NH2-CD2 2.77Å; S94-H96 WeakPolarHBondContact CB-NE2 3.41Å; S94-H96 PolarHBondContact OG-NE2 2.91Å; H96-E100 PolarHBondContact N-OE2 2.99Å; H96-W138 AromaticContact CE1-CD1 3.73Å; H96-W138 AromaticContact CE1-NE1 3.65Å; H96-S142 PolarHBondContact CE1-OG 2.84Å; H96-S142 PolarHBondContact NE2-OG 3.15Å; H96-K143 PolarHBondContact CE1-O 3.4Å; H96-K143 PolarHBondContact ND1-O 3.07Å; H96-D145 IonicContact CE1-OD1 3.81Å; H96-D145 IonicContact CG-OD1 3.81Å; H96-D145 IonicContact ND1-OD1 2.82Å; H96-D145 PolarHBondContact ND1-OD1 3.29Å; H96-F146 WeakPolarHBondContact O-CB 3.37Å
97S95.2Very high93.9Very high44 Ų4442.3 Ų42.331%0.30821%0.211SC..SBendtrans-156.6158.7177.571.40000113.5E100 N101 F146S97-E100 PolarHBondContact O-N 3.44Å; S97-E100 VanDerWaalsContact OG-CB 3.26Å; S97-E100 WeakPolarHBondContact OG-CB 3.32Å; S97-E100 PolarHBondContact OG-N 2.79Å; S97-N101 PolarHBondContact O-N 3.06Å; S97-F146 VanDerWaalsContact C-CE1 3.41Å; S97-F146 WeakPolarHBondContact O-CE1 3.42Å
98Y94.8Very high94.1Very high137 Ų13740 Ų4054%0.53720%0.197SC..Hα-helixtrans-61.8-44.6175.2179.2-93.7000112.9E100 N101 L102 F146 L148Y98-E100 VanDerWaalsContact C-N 3.33Å; Y98-E100 PolarHBondContact O-N 3.14Å; Y98-N101 PolarHBondContact O-N 2.88Å; Y98-L102 HydrophobicContact CE1-CD2 4.2Å; Y98-L102 WeakPolarHBondContact O-CB 3.46Å; Y98-L102 PolarHBondContact O-N 3.45Å; Y98-F146 VanDerWaalsContact CA-CZ 3.49Å; Y98-L148 HydrophobicContact CD2-CD1 4.06Å; Y98-L148 HydrophobicContact CD2-CD2 4.24Å
99P94.1Very high94Very high91 Ų9138.3 Ų38.359%0.59120%0.195SC*.Hα-helixtrans-59.6-39.4175.2-26.136.5000113.7L102 A103P99-L102 PolarHBondContact O-N 3.04Å; P99-A103 WeakPolarHBondContact O-CB 3.34Å; P99-A103 PolarHBondContact O-N 2.93Å
100E94Very high93.7Very high16 Ų1640 Ų408%0.07521%0.206CC..Hα-helixtrans-63-48.8175.7-178.2-178.5-163.900111.3L25 R28 F30 V95 H96 S97 Y98 L102 A103 L104L25-E100 HydrophobicContact CD1-CB 4.3Å; L25-E100 HydrophobicContact CD1-CG 3.84Å; R28-E100 IonicContact CZ-OE1 2.87Å; R28-E100 IonicContact NE-OE1 2.93Å; R28-E100 PolarHBondContact NE-OE1 2.72Å; R28-E100 IonicContact NH2-OE1 3.34Å; R28-E100 PolarHBondContact NH2-OE1 3Å; F30-E100 HydrophobicContact CZ-CG 4.17Å; F30-E100 WeakPolarHBondContact CZ-OE1 3.48Å; V95-E100 HydrophobicContact CG1-CB 4.35Å; V95-E100 HydrophobicContact CG1-CG 4.16Å; H96-E100 PolarHBondContact N-OE2 2.99Å; S97-E100 PolarHBondContact O-N 3.44Å; S97-E100 VanDerWaalsContact OG-CB 3.26Å; S97-E100 WeakPolarHBondContact OG-CB 3.32Å; S97-E100 PolarHBondContact OG-N 2.79Å; Y98-E100 VanDerWaalsContact C-N 3.33Å; Y98-E100 PolarHBondContact O-N 3.14Å; E100-L102 VanDerWaalsContact C-N 3.34Å; E100-L102 PolarHBondContact O-N 2.85Å; E100-A103 PolarHBondContact O-N 3.31Å; E100-L104 WeakPolarHBondContact O-CB 3.26Å; E100-L104 PolarHBondContact O-N 3.33Å
101N94.9Very high93.1Very high4 Ų444.4 Ų44.42%0.02123%0.225CC..Hα-helixtrans-58.5-45.7176.1-172.276.7000111.9V95 S97 Y98 A103 L104 V105 F146 L148 G174 W176V95-N101 HydrophobicContact CG1-CB 3.76Å; S97-N101 PolarHBondContact O-N 3.06Å; Y98-N101 PolarHBondContact O-N 2.88Å; N101-A103 VanDerWaalsContact C-N 3.34Å; N101-A103 PolarHBondContact O-N 2.58Å; N101-L104 PolarHBondContact O-N 3.34Å; N101-V105 WeakPolarHBondContact O-CB 3.34Å; N101-V105 VanDerWaalsContact O-CG2 3.22Å; N101-V105 WeakPolarHBondContact O-CG2 3.42Å; N101-V105 PolarHBondContact O-N 2.98Å; N101-F146 HydrophobicContact CB-CE1 4.47Å; N101-L148 HydrophobicContact CB-CD1 3.78Å; N101-L148 VanDerWaalsContact CG-CD1 3.48Å; N101-L148 WeakPolarHBondContact ND2-CD1 3.48Å; N101-G174 PolarHBondContact ND2-O 3Å; N101-W176 PolarHBondContact OD1-NE1 3.34Å
102L93.3Very high92.3Very high61 Ų6146.2 Ų46.232%0.31923%0.233SC..Hα-helixtrans-62.6-42.6-179.9-177.762.7000111.6Y98 P99 E100 K106Y98-L102 HydrophobicContact CE1-CD2 4.2Å; Y98-L102 WeakPolarHBondContact O-CB 3.46Å; Y98-L102 PolarHBondContact O-N 3.45Å; P99-L102 PolarHBondContact O-N 3.04Å; E100-L102 VanDerWaalsContact C-N 3.34Å; E100-L102 PolarHBondContact O-N 2.85Å; L102-K106 HydrophobicContact CD1-CD 4.27Å; L102-K106 HydrophobicContact CD1-CG 4.35Å; L102-K106 HydrophobicContact CG-CD 4.17Å; L102-K106 VanDerWaalsContact O-CB 3.3Å; L102-K106 WeakPolarHBondContact O-CB 3.4Å; L102-K106 VanDerWaalsContact O-CG 3.26Å; L102-K106 WeakPolarHBondContact O-CG 3.45Å; L102-K106 PolarHBondContact O-N 3.06Å
103A91.7Very high91.4Very high33 Ų3355 Ų5527%0.27327%0.271SS..Hα-helixtrans-67.7-42178.200000111.9L25 P99 E100 N101 W107L25-A103 HydrophobicContact CD1-CB 3.84Å; L25-A103 HydrophobicContact CD2-CB 3.69Å; L25-A103 HydrophobicContact CG-CB 4.35Å; P99-A103 WeakPolarHBondContact O-CB 3.34Å; P99-A103 PolarHBondContact O-N 2.93Å; E100-A103 PolarHBondContact O-N 3.31Å; N101-A103 VanDerWaalsContact C-N 3.34Å; N101-A103 PolarHBondContact O-N 2.58Å; A103-W107 VanDerWaalsContact O-CB 3.32Å; A103-W107 WeakPolarHBondContact O-CB 3.45Å; A103-W107 PolarHBondContact O-N 2.78Å
104L92.8Very high90.6Very high2 Ų260.5 Ų60.51%0.0130%0.297CS..Hα-helixtrans-57.1-56173.6178.867.5000110.7F30 V95 E100 N101 K106 W107 V108 F116 I118 V188F30-L104 HydrophobicContact CB-CD1 4.36Å; F30-L104 HydrophobicContact CD1-CD1 3.8Å; F30-L104 HydrophobicContact CE1-CD1 4.32Å; F30-L104 HydrophobicContact CG-CD1 4.12Å; V95-L104 HydrophobicContact CG2-CD2 4Å; E100-L104 WeakPolarHBondContact O-CB 3.26Å; E100-L104 PolarHBondContact O-N 3.33Å; N101-L104 PolarHBondContact O-N 3.34Å; L104-K106 PolarHBondContact O-N 2.76Å; L104-W107 HydrophobicContact CD1-CE3 3.84Å; L104-W107 HydrophobicContact CD1-CZ3 3.77Å; L104-W107 PolarHBondContact O-N 3.21Å; L104-W107 VanDerWaalsContact O-N 3.11Å; L104-V108 HydrophobicContact CD1-CG2 4.03Å; L104-V108 HydrophobicContact CG-CG2 4.41Å; L104-V108 WeakPolarHBondContact O-CG2 3.47Å; L104-V108 PolarHBondContact O-N 2.75Å; L104-F116 HydrophobicContact CD2-CE2 4Å; L104-F116 HydrophobicContact CD2-CZ 4.14Å; L104-F116 HydrophobicContact CG-CE2 4.29Å; L104-F116 HydrophobicContact CG-CZ 4.1Å; L104-I118 HydrophobicContact CD2-CG2 4.41Å; L104-V188 HydrophobicContact CD1-CG1 3.98Å; L104-V188 HydrophobicContact CD1-CG2 4.3Å
105V92.7Very high90.4Very high14 Ų1461.8 Ų61.89%0.08531%0.306CS..Hα-helixtrans-58.7-47.8-178.9172.50000111.5N101 W107 V108 A109 V169 Y171N101-V105 WeakPolarHBondContact O-CB 3.34Å; N101-V105 VanDerWaalsContact O-CG2 3.22Å; N101-V105 WeakPolarHBondContact O-CG2 3.42Å; N101-V105 PolarHBondContact O-N 2.98Å; V105-W107 PolarHBondContact O-N 3.2Å; V105-V108 PolarHBondContact O-N 3.32Å; V105-A109 WeakPolarHBondContact O-CB 3.41Å; V105-A109 PolarHBondContact O-N 3.26Å; V105-V169 HydrophobicContact CG2-CG1 3.55Å; V105-Y171 WeakPolarHBondContact CG1-O 3.19Å
106K90.1Very high90.4Very high130 Ų13061.8 Ų61.857%0.56531%0.306SS*.Hα-helixtrans-60.4-31.6178.3-79.7179.3175.4178.40113L102 L104L102-K106 HydrophobicContact CD1-CD 4.27Å; L102-K106 HydrophobicContact CD1-CG 4.35Å; L102-K106 HydrophobicContact CG-CD 4.17Å; L102-K106 VanDerWaalsContact O-CB 3.3Å; L102-K106 WeakPolarHBondContact O-CB 3.4Å; L102-K106 VanDerWaalsContact O-CG 3.26Å; L102-K106 WeakPolarHBondContact O-CG 3.45Å; L102-K106 PolarHBondContact O-N 3.06Å; L104-K106 PolarHBondContact O-N 2.76Å
107W89.9Confident90.5Very high42 Ų4259.7 Ų59.716%0.15930%0.296CS..Hα-helixtrans-77.8-51.7178.2163.867.4000111.5S21 Q22 F30 F32 A103 L104 V105 A109 K110 V188S21-W107 VanDerWaalsContact O-CZ2 3.28Å; S21-W107 WeakPolarHBondContact O-CZ2 3.4Å; Q22-W107 PolarHBondContact O-NE1 2.79Å; F30-W107 HydrophobicContact CB-CE3 4.5Å; F30-W107 HydrophobicContact CB-CH2 3.94Å; F30-W107 HydrophobicContact CB-CZ3 3.65Å; F30-W107 WeakPolarHBondContact O-CH2 3.45Å; F32-W107 HydrophobicContact CB-CH2 3.48Å; F32-W107 VanDerWaalsContact CB-CH2 3.48Å; F32-W107 HydrophobicContact CB-CZ2 4.01Å; F32-W107 HydrophobicContact CB-CZ3 4.01Å; A103-W107 VanDerWaalsContact O-CB 3.32Å; A103-W107 WeakPolarHBondContact O-CB 3.45Å; A103-W107 PolarHBondContact O-N 2.78Å; L104-W107 HydrophobicContact CD1-CE3 3.84Å; L104-W107 HydrophobicContact CD1-CZ3 3.77Å; L104-W107 PolarHBondContact O-N 3.21Å; L104-W107 VanDerWaalsContact O-N 3.11Å; V105-W107 PolarHBondContact O-N 3.2Å; W107-A109 VanDerWaalsContact C-N 3.32Å; W107-A109 PolarHBondContact O-N 3Å; W107-K110 WeakPolarHBondContact O-CB 3.33Å; W107-K110 PolarHBondContact O-N 2.99Å; W107-V188 HydrophobicContact CZ3-CG1 4.39Å
108V91.2Very high90.6Very high0 Ų057.6 Ų57.60%028%0.282CS..Hα-helixtrans-64.6-36.6-179.2-172.80000111.3F32 L104 V105 K110 Q111 E112 F116 Y171 V188F32-V108 HydrophobicContact CB-CG2 4.45Å; F32-V108 HydrophobicContact CD1-CG1 3.61Å; F32-V108 HydrophobicContact CD2-CG1 3.76Å; F32-V108 HydrophobicContact CE1-CG1 3.5Å; F32-V108 HydrophobicContact CE2-CG1 3.63Å; F32-V108 HydrophobicContact CG-CG1 3.76Å; F32-V108 HydrophobicContact CG-CG2 4.33Å; F32-V108 HydrophobicContact CZ-CG1 3.52Å; L104-V108 HydrophobicContact CD1-CG2 4.03Å; L104-V108 HydrophobicContact CG-CG2 4.41Å; L104-V108 WeakPolarHBondContact O-CG2 3.47Å; L104-V108 PolarHBondContact O-N 2.75Å; V105-V108 PolarHBondContact O-N 3.32Å; V108-K110 PolarHBondContact O-N 3.45Å; V108-Q111 PolarHBondContact O-N 3.44Å; V108-E112 PolarHBondContact O-N 2.04Å; V108-E112 VanDerWaalsContact O-N 3.16Å; V108-F116 HydrophobicContact CB-CE1 4.12Å; V108-F116 HydrophobicContact CB-CZ 4.36Å; V108-F116 HydrophobicContact CG1-CD1 4.02Å; V108-F116 HydrophobicContact CG1-CE1 3.94Å; V108-F116 HydrophobicContact CG1-CZ 4.44Å; V108-F116 HydrophobicContact CG2-CE1 4.32Å; V108-F116 HydrophobicContact CG2-CZ 4.07Å; V108-Y171 HydrophobicContact CB-CD1 4.46Å; V108-Y171 HydrophobicContact CB-CE1 3.93Å; V108-Y171 HydrophobicContact CG1-CD1 4.15Å; V108-Y171 HydrophobicContact CG1-CE1 3.19Å; V108-Y171 WeakPolarHBondContact CG1-OH 3.4Å; V108-V188 HydrophobicContact CG2-CG2 4.11Å
109A88.3Confident90.8Very high45 Ų4551 Ų5137%0.37226%0.256SS..THydrogen-bonded Turntrans-62.6-13178.800000115.2V105 W107 Q111 E112 Y171V105-A109 WeakPolarHBondContact O-CB 3.41Å; V105-A109 PolarHBondContact O-N 3.26Å; W107-A109 VanDerWaalsContact C-N 3.32Å; W107-A109 PolarHBondContact O-N 3Å; A109-Q111 VanDerWaalsContact C-N 3.29Å; A109-E112 WeakPolarHBondContact CA-O 3.28Å; A109-Y171 HydrophobicContact CB-CD1 4.08Å
110K86.5Confident90.9Very high167 Ų16746.7 Ų46.773%0.72623%0.228SC*.THydrogen-bonded Turntrans-75.4-21171.9-65.1175.4-177.7-179.60112.7W107 V108W107-K110 WeakPolarHBondContact O-CB 3.33Å; W107-K110 PolarHBondContact O-N 2.99Å; V108-K110 PolarHBondContact O-N 3.45Å
111Q83.5Confident91.1Very high98 Ų9849.5 Ų49.546%0.45824%0.24SC..THydrogen-bonded Turntrans-104.2-46.1-175.5-50.3-60.7-5.400111.3F32 V108 A109F32-Q111 HydrophobicContact CD1-CB 4.28Å; F32-Q111 HydrophobicContact CD1-CG 4.47Å; F32-Q111 HydrophobicContact CE1-CB 4.06Å; V108-Q111 PolarHBondContact O-N 3.44Å; A109-Q111 VanDerWaalsContact C-N 3.29Å
112E80.6Confident91.2Very high42 Ų4249.4 Ų49.420%0.19624%0.239CC..  trans-137.5159.7-170.9-79.8-63.9164.800112.4F32 H34 V108 A109 H114 Y171 Y186F32-E112 HydrophobicContact CE1-CB 3.92Å; F32-E112 HydrophobicContact CE1-CG 3.81Å; F32-E112 HydrophobicContact CZ-CB 3.89Å; F32-E112 HydrophobicContact CZ-CG 3.9Å; H34-E112 HydrophobicContact CB-CG 4.13Å; V108-E112 PolarHBondContact O-N 2.04Å; V108-E112 VanDerWaalsContact O-N 3.16Å; A109-E112 WeakPolarHBondContact CA-O 3.28Å; E112-H114 IonicContact OE2-CD2 3.95Å; E112-Y171 HydrophobicContact CB-CE1 3.88Å; E112-Y171 WeakPolarHBondContact CB-OH 3.24Å; E112-Y171 WeakPolarHBondContact O-CD1 3.48Å; E112-Y171 WeakPolarHBondContact O-CE1 3.17Å; E112-Y186 HydrophobicContact CG-CD2 4.09Å; E112-Y186 HydrophobicContact CG-CE2 4.05Å
113K77.5Confident91.3Very high184 Ų18448.2 Ų48.280%0.824%0.235SC*.  trans-1183.5-177.2-66.3-173-179.4178.90115.2
114H82.3Confident91.5Very high116 Ų11648.1 Ų48.154%0.53723%0.228SC..SBendtrans-88.5-128.9-167.9-75.5-59000114.3E112 Y171E112-H114 IonicContact OE2-CD2 3.95Å; H114-Y171 WeakPolarHBondContact O-CD2 3.37Å; H114-Y171 WeakPolarHBondContact O-CE2 3.12Å
115S92.7Very high91.6Very high27 Ų2750.7 Ų50.719%0.18924%0.244CC..EExtended strand (participates in β ladder)trans-132.6144.5168.1600000106.3V169 K185S115-V169 VanDerWaalsContact CA-O 3.31Å; S115-V169 WeakPolarHBondContact CA-O 3.39Å; S115-K185 WeakPolarHBondContact OG-CD 2.89Å; S115-K185 PolarHBondContact OG-NZ 3.41Å
116F95.7Very high91.7Very high0 Ų054 Ų540%026%0.259CS..EExtended strand (participates in β ladder)trans-127.8146.3-177.563.1-86.5000112.5F32 L104 V108 I118 S168 V169 Y171 Y186 V188F32-F116 HydrophobicContact CE2-CB 4.08Å; F32-F116 HydrophobicContact CE2-CG 4.49Å; L104-F116 HydrophobicContact CD2-CE2 4Å; L104-F116 HydrophobicContact CD2-CZ 4.14Å; L104-F116 HydrophobicContact CG-CE2 4.29Å; L104-F116 HydrophobicContact CG-CZ 4.1Å; V108-F116 HydrophobicContact CB-CE1 4.12Å; V108-F116 HydrophobicContact CB-CZ 4.36Å; V108-F116 HydrophobicContact CG1-CD1 4.02Å; V108-F116 HydrophobicContact CG1-CE1 3.94Å; V108-F116 HydrophobicContact CG1-CZ 4.44Å; V108-F116 HydrophobicContact CG2-CE1 4.32Å; V108-F116 HydrophobicContact CG2-CZ 4.07Å; F116-I118 HydrophobicContact CD2-CG2 4Å; F116-I118 HydrophobicContact CE2-CG2 3.69Å; F116-S168 CarbonylContact O-C 3.56Å; F116-S168 WeakPolarHBondContact O-CA 3.46Å; F116-S168 VanDerWaalsContact O-CB 3.24Å; F116-S168 WeakPolarHBondContact O-CB 3.35Å; F116-V169 HydrophobicContact CD1-CB 4.15Å; F116-V169 HydrophobicContact CD2-CB 4.4Å; F116-V169 HydrophobicContact CE1-CB 3.68Å; F116-V169 HydrophobicContact CE1-CG1 3.93Å; F116-V169 HydrophobicContact CE2-CB 3.89Å; F116-V169 HydrophobicContact CE2-CG2 3.88Å; F116-V169 HydrophobicContact CZ-CB 3.54Å; F116-V169 HydrophobicContact CZ-CG1 3.85Å; F116-V169 HydrophobicContact CZ-CG2 3.9Å; F116-V169 PolarHBondContact N-O 3.39Å; F116-V169 VanDerWaalsContact N-O 3.17Å; F116-V169 PolarHBondContact O-N 3.36Å; F116-Y171 HydrophobicContact CB-CE2 4.26Å; F116-Y171 HydrophobicContact CD1-CD1 4.47Å; F116-Y171 AromaticContact CD1-CD2 3.7Å; F116-Y171 HydrophobicContact CD1-CD2 3.7Å; F116-Y171 HydrophobicContact CD1-CE1 4.03Å; F116-Y171 AromaticContact CD1-CE2 3.3Å; F116-Y171 HydrophobicContact CD1-CE2 3.3Å; F116-Y171 HydrophobicContact CD1-CG 4.38Å; F116-Y171 AromaticContact CD1-CZ 3.42Å; F116-Y171 VanDerWaalsContact CD1-CZ 3.42Å; F116-Y171 HydrophobicContact CE1-CD1 4.35Å; F116-Y171 HydrophobicContact CE1-CD2 4.05Å; F116-Y171 HydrophobicContact CE1-CE1 4.21Å; F116-Y171 HydrophobicContact CE1-CE2 4.04Å; F116-Y171 HydrophobicContact CE1-CG 4.33Å; F116-Y171 HydrophobicContact CG-CE2 4.25Å; F116-Y186 CarbonylContact C-O 3.51Å; F116-Y186 WeakPolarHBondContact CA-O 3.29Å; F116-Y186 WeakPolarHBondContact CB-O 3.34Å; F116-V188 HydrophobicContact CD2-CB 4.25Å; F116-V188 HydrophobicContact CD2-CG2 3.44Å; F116-V188 VanDerWaalsContact CD2-CG2 3.44Å; F116-V188 HydrophobicContact CE2-CB 4.32Å; F116-V188 HydrophobicContact CE2-CG2 3.52Å; F116-V188 HydrophobicContact CG-CG2 4.33Å; F116-V188 HydrophobicContact CZ-CG2 4.44Å
117W98Very high91.9Very high0 Ų050.1 Ų50.10%025%0.245CC..EExtended strand (participates in β ladder)trans-67.1138.5175.1-64.4129.5000111.8L41 F43 L92 C166 H179 E183 K185 Y186 F187 V188L41-W117 PolarHBondContact O-NE1 3.41Å; F43-W117 HydrophobicContact CD2-CD2 4.1Å; F43-W117 HydrophobicContact CD2-CE3 4.01Å; F43-W117 HydrophobicContact CD2-CG 4.36Å; L92-W117 HydrophobicContact CD2-CB 4.42Å; W117-C166 HydrophobicContact CE3-CB 4.3Å; W117-C166 HydrophobicContact CH2-CB 4.05Å; W117-C166 HydrophobicContact CZ3-CB 3.72Å; W117-H179 HydrophobicContact CH2-CB 3.52Å; W117-H179 HydrophobicContact CZ3-CB 3.85Å; W117-E183 HydrophobicContact CH2-CB 4.26Å; W117-E183 HydrophobicContact CZ2-CB 3.83Å; W117-E183 WeakPolarHBondContact CZ2-O 3.45Å; W117-E183 PolarHBondContact NE1-O 3.35Å; W117-K185 HydrophobicContact CD2-CB 4.23Å; W117-K185 HydrophobicContact CD2-CD 3.83Å; W117-K185 HydrophobicContact CD2-CG 4.25Å; W117-K185 HydrophobicContact CE3-CD 4.05Å; W117-K185 HydrophobicContact CG-CB 4.07Å; W117-K185 HydrophobicContact CG-CD 4.46Å; W117-K185 HydrophobicContact CH2-CD 4.08Å; W117-K185 HydrophobicContact CZ2-CD 3.85Å; W117-K185 HydrophobicContact CZ2-CG 4.02Å; W117-K185 HydrophobicContact CZ3-CD 4.16Å; W117-Y186 PolarHBondContact N-O 2.91Å; W117-F187 HydrophobicContact CB-CB 3.78Å; W117-V188 PolarHBondContact O-N 3.09Å; W117-V188 VanDerWaalsContact O-N 3.11Å
118I97.9Very high92.1Very high0 Ų056.1 Ų56.10%028%0.275CS..EExtended strand (participates in β ladder)trans-122.5169.2163.154.3165000107.9F43 A93 L104 F116 G120 W138 T167 V169 W176F43-I118 WeakPolarHBondContact CE2-O 3.41Å; A93-I118 HydrophobicContact CB-CG2 4.49Å; A93-I118 WeakPolarHBondContact O-CB 3.37Å; L104-I118 HydrophobicContact CD2-CG2 4.41Å; F116-I118 HydrophobicContact CD2-CG2 4Å; F116-I118 HydrophobicContact CE2-CG2 3.69Å; I118-G120 PolarHBondContact O-N 3.28Å; I118-W138 HydrophobicContact CD1-CH2 4Å; I118-W138 HydrophobicContact CD1-CZ3 4.07Å; I118-W138 HydrophobicContact CG1-CZ3 4.46Å; I118-T167 WeakPolarHBondContact CG1-O 3.25Å; I118-T167 WeakPolarHBondContact CG1-OG1 3.49Å; I118-T167 PolarHBondContact N-O 3.28Å; I118-V169 HydrophobicContact CB-CG2 4.38Å; I118-V169 HydrophobicContact CD1-CG2 3.65Å; I118-V169 HydrophobicContact CG1-CG2 3.97Å; I118-V169 HydrophobicContact CG2-CG2 3.55Å; I118-W176 HydrophobicContact CD1-CD2 3.78Å; I118-W176 HydrophobicContact CD1-CE3 4.22Å; I118-W176 HydrophobicContact CD1-CG 4.06Å; I118-W176 HydrophobicContact CD1-CZ2 4.29Å
119G98.3Very high92.3Very high0 Ų062.5 Ų62.50%030%0.303CS..EExtended strand (participates in β ladder)trans-74.813.2-167.800000116.8L92 A93 W138 V139L92-G119 VanDerWaalsContact CB-CA 3.42Å; A93-G119 PolarHBondContact O-N 3.35Å; G119-W138 VanDerWaalsContact C-CE3 3.4Å; G119-W138 WeakPolarHBondContact O-CA 3.07Å; G119-V139 WeakPolarHBondContact O-CG2 3.13Å; G119-V139 PolarHBondContact O-N 3.06Å
120G98Very high92.5Very high0 Ų065.6 Ų65.60%032%0.317CS..EExtended strand (participates in β ladder)trans-85.5134-174.500000112.9I118 T167I118-G120 PolarHBondContact O-N 3.28Å; G120-T167 WeakPolarHBondContact CA-OG1 3.28Å; G120-T167 PolarHBondContact N-OG1 2.73Å; G120-T167 PolarHBondContact O-N 2.62Å; G120-T167 PolarHBondContact O-OG1 3.47Å
121K97.4Very high92.8Very high75 Ų7565.9 Ų65.933%0.32631%0.314SS..EExtended strand (participates in β ladder)trans-116.5128.2166.7-68.8-177.4-179.3176.80109.2F43 L136 H137 V139 R165F43-K121 HydrophobicContact CE1-CD 4.41Å; F43-K121 HydrophobicContact CE1-CG 4.12Å; F43-K121 HydrophobicContact CZ-CG 4.01Å; K121-L136 WeakPolarHBondContact O-CA 3.18Å; K121-H137 PolarHBondContact N-O 3.41Å; K121-H137 PolarHBondContact O-N 3.44Å; K121-V139 HydrophobicContact CD-CG1 4.09Å; K121-V139 HydrophobicContact CG-CG1 4.23Å; K121-R165 CarbonylContact C-O 3.43Å; K121-R165 WeakPolarHBondContact CA-O 3.42Å
122I96Very high93.2Very high1 Ų164.7 Ų64.71%0.00532%0.315CS..EExtended strand (participates in β ladder)trans-100.5125.3172.7-56.1-56.6000108.1Y134 V135 L136 L149 M159 H164 R165 T167 V178I122-Y134 HydrophobicContact CG2-CD1 4.25Å; I122-V135 CarbonylContact C-O 3.46Å; I122-V135 WeakPolarHBondContact CA-O 3.48Å; I122-L136 HydrophobicContact CD1-CB 3.65Å; I122-L136 HydrophobicContact CD1-CD1 3.54Å; I122-L136 HydrophobicContact CD1-CG 4.14Å; I122-L149 HydrophobicContact CD1-CD1 3.84Å; I122-L149 HydrophobicContact CD1-CD2 4.28Å; I122-L149 HydrophobicContact CG1-CD1 4.41Å; I122-L149 HydrophobicContact CG1-CD2 4.31Å; I122-M159 HydrophobicContact CG2-CE 4.45Å; I122-M159 HydrophobicContact CG2-SD 4.46Å; I122-M159 WeakPolarHBondContact O-CE 3.21Å; I122-H164 CarbonylContact O-C 3.55Å; I122-H164 WeakPolarHBondContact O-CA 3.44Å; I122-H164 WeakPolarHBondContact O-CB 3.17Å; I122-R165 PolarHBondContact N-O 3.32Å; I122-R165 PolarHBondContact O-N 3.33Å; I122-T167 HydrophobicContact CD1-CG2 4.07Å; I122-T167 HydrophobicContact CG1-CG2 3.76Å; I122-V178 HydrophobicContact CG1-CG2 4.1Å
123T95.7Very high93.8Very high37 Ų3765.9 Ų65.923%0.22732%0.321CS..EExtended strand (participates in β ladder)trans-113.2134.1173.4-58.20000109.5Y134 V135 E163T123-Y134 WeakPolarHBondContact O-CA 3.35Å; T123-V135 PolarHBondContact N-O 3.41Å; T123-V135 PolarHBondContact O-N 3.14Å; T123-E163 WeakPolarHBondContact CA-O 3.31Å
124K95.7Very high94.6Very high30 Ų3061.5 Ų61.513%0.1330%0.301CS..EExtended strand (participates in β ladder)trans-88.1120.7170.4-174.7177.5-175.9167.90109.1I133 Y134 M159 G162 E163K124-I133 WeakPolarHBondContact CA-O 3.49Å; K124-Y134 HydrophobicContact CB-CD1 4.02Å; K124-Y134 HydrophobicContact CB-CE1 3.95Å; K124-Y134 HydrophobicContact CD-CE1 3.8Å; K124-Y134 HydrophobicContact CG-CD1 4.17Å; K124-Y134 HydrophobicContact CG-CE1 3.77Å; K124-M159 HydrophobicContact CB-CB 4.09Å; K124-M159 HydrophobicContact CB-CE 3.96Å; K124-M159 HydrophobicContact CD-CB 3.89Å; K124-M159 WeakPolarHBondContact CD-O 3.33Å; K124-M159 WeakPolarHBondContact CE-O 3.48Å; K124-M159 PolarHBondContact NZ-O 3.41Å; K124-G162 PolarHBondContact O-N 2.93Å; K124-E163 PolarHBondContact N-O 2.94Å; K124-E163 VanDerWaalsContact N-O 3.09Å
125T94.9Very high95.2Very high56 Ų5658.2 Ų58.234%0.34429%0.288SS..EExtended strand (participates in β ladder)trans-131.2177.7177-169.30000110.5P132 I133 V135T125-P132 CarbonylContact O-C 3.6Å; T125-P132 WeakPolarHBondContact O-CA 3.4Å; T125-I133 HydrophobicContact CG2-CD1 3.79Å; T125-I133 HydrophobicContact CG2-CG1 3.49Å; T125-I133 VanDerWaalsContact CG2-CG1 3.49Å; T125-I133 PolarHBondContact N-O 3.21Å; T125-I133 PolarHBondContact O-N 2.94Å; T125-V135 HydrophobicContact CG2-CG2 3.8Å
126M95Very high95.3Very high83 Ų8358 Ų5841%0.40929%0.285SS..EExtended strand (participates in β ladder)trans-105.3137.2173.8-61-67.3-98.300108.8T130 R131 P132 V161M126-T130 VanDerWaalsContact CE-C 3.45Å; M126-T130 WeakPolarHBondContact CE-O 3.15Å; M126-R131 WeakPolarHBondContact CA-O 3.37Å; M126-P132 HydrophobicContact SD-CB 4.28Å; M126-V161 HydrophobicContact CG-CG1 3.99Å; M126-V161 HydrophobicContact CG-CG2 4.07Å; M126-V161 HydrophobicContact SD-CG2 3.9Å
127N94.5Very high95.4Very high50 Ų5062.6 Ų62.627%0.26731%0.306SS..  trans-78.7179.5167.572.40.7000111.1F129 T130 R131 I133N127-F129 PolarHBondContact O-N 2.99Å; N127-F129 VanDerWaalsContact O-N 3.07Å; N127-F129 WeakPolarHBondContact OD1-CA 3.41Å; N127-F129 PolarHBondContact OD1-N 3.39Å; N127-T130 PolarHBondContact O-N 3.28Å; N127-T130 PolarHBondContact OD1-N 2.98Å; N127-R131 PolarHBondContact N-O 2.92Å; N127-R131 WeakPolarHBondContact OD1-CB 3.28Å; N127-R131 PolarHBondContact OD1-N 3.12Å; N127-R131 PolarHBondContact OD1-O 3.32Å; N127-I133 HydrophobicContact CB-CD1 4.13Å; N127-I133 HydrophobicContact CB-CG1 4.46Å; N127-I133 HydrophobicContact CB-CG2 4.01Å
128E95.2Very high95.4Very high168 Ų16863 Ų6379%0.78531%0.308SS*.THydrogen-bonded Turntrans-57.2-21.7177.767.3-167.9164.100114.3
129F95.2Very high95.3Very high133 Ų13364.5 Ų64.558%0.58332%0.317SS*.THydrogen-bonded Turntrans-96.616.8178-54.7-71.6000113.3N127 R131N127-F129 PolarHBondContact O-N 2.99Å; N127-F129 VanDerWaalsContact O-N 3.07Å; N127-F129 WeakPolarHBondContact OD1-CA 3.41Å; N127-F129 PolarHBondContact OD1-N 3.39Å; F129-R131 HydrophobicContact CB-CG 4.37Å; F129-R131 PolarHBondContact O-N 3.32Å; F129-R131 VanDerWaalsContact O-N 3.16Å
130T92.3Very high95.2Very high111 Ų11165.8 Ų65.868%0.68132%0.324SS*.SBendtrans56.130-17765.70000113.8M126 N127M126-T130 VanDerWaalsContact CE-C 3.45Å; M126-T130 WeakPolarHBondContact CE-O 3.15Å; N127-T130 PolarHBondContact O-N 3.28Å; N127-T130 PolarHBondContact OD1-N 2.98Å
131R93.4Very high95.1Very high173 Ų17369.1 Ų69.165%0.65336%0.358SS*.  trans-99.5137.7173.7-61.5-175.4-178.11780.1110.2M126 N127 F129 I133M126-R131 WeakPolarHBondContact CA-O 3.37Å; N127-R131 PolarHBondContact N-O 2.92Å; N127-R131 WeakPolarHBondContact OD1-CB 3.28Å; N127-R131 PolarHBondContact OD1-N 3.12Å; N127-R131 PolarHBondContact OD1-O 3.32Å; F129-R131 HydrophobicContact CB-CG 4.37Å; F129-R131 PolarHBondContact O-N 3.32Å; F129-R131 VanDerWaalsContact O-N 3.16Å; R131-I133 PolarHBondContact O-N 2.76Å
132P92.1Very high94.9Very high73 Ų7367.2 Ų67.247%0.47435%0.354SS..EExtended strand (participates in β ladder)trans-66.6127.3177.427.1-33.3000110.2T125 M126T125-P132 CarbonylContact O-C 3.6Å; T125-P132 WeakPolarHBondContact O-CA 3.4Å; M126-P132 HydrophobicContact SD-CB 4.28Å
133I93.1Very high94.9Very high66 Ų6674.8 Ų74.834%0.33839%0.387SS..EExtended strand (participates in β ladder)trans-122.915517262.9166.9000109.6K124 T125 N127 R131 V135K124-I133 WeakPolarHBondContact CA-O 3.49Å; T125-I133 HydrophobicContact CG2-CD1 3.79Å; T125-I133 HydrophobicContact CG2-CG1 3.49Å; T125-I133 VanDerWaalsContact CG2-CG1 3.49Å; T125-I133 PolarHBondContact N-O 3.21Å; T125-I133 PolarHBondContact O-N 2.94Å; N127-I133 HydrophobicContact CB-CD1 4.13Å; N127-I133 HydrophobicContact CB-CG1 4.46Å; N127-I133 HydrophobicContact CB-CG2 4.01Å; R131-I133 PolarHBondContact O-N 2.76Å; I133-V135 HydrophobicContact CD1-CG2 4.07Å; I133-V135 HydrophobicContact CG1-CG2 4.36Å
134Y93.1Very high94.8Very high93 Ų9375 Ų7537%0.36540%0.396SS..EExtended strand (participates in β ladder)trans-113122.7177.4-57.2-81.6000108.7I122 T123 K124 I156 M159I122-Y134 HydrophobicContact CG2-CD1 4.25Å; T123-Y134 WeakPolarHBondContact O-CA 3.35Å; K124-Y134 HydrophobicContact CB-CD1 4.02Å; K124-Y134 HydrophobicContact CB-CE1 3.95Å; K124-Y134 HydrophobicContact CD-CE1 3.8Å; K124-Y134 HydrophobicContact CG-CD1 4.17Å; K124-Y134 HydrophobicContact CG-CE1 3.77Å; Y134-I156 HydrophobicContact CD1-CG2 3.69Å; Y134-I156 HydrophobicContact CD2-CG2 4.06Å; Y134-I156 HydrophobicContact CE1-CG2 3.34Å; Y134-I156 WeakPolarHBondContact CE1-O 3.06Å; Y134-I156 HydrophobicContact CE2-CG2 3.76Å; Y134-I156 HydrophobicContact CG-CG2 4.03Å; Y134-I156 PolarHBondContact OH-O 3.21Å; Y134-M159 HydrophobicContact CD1-SD 4.37Å; Y134-M159 HydrophobicContact CE1-SD 4.33Å
135V94.7Very high94.8Very high46 Ų4678 Ų7828%0.27941%0.414SS..EExtended strand (participates in β ladder)trans-111.6126-177.1-1720000109I122 T123 T125 I133 H137I122-V135 CarbonylContact C-O 3.46Å; I122-V135 WeakPolarHBondContact CA-O 3.48Å; T123-V135 PolarHBondContact N-O 3.41Å; T123-V135 PolarHBondContact O-N 3.14Å; T125-V135 HydrophobicContact CG2-CG2 3.8Å; I133-V135 HydrophobicContact CD1-CG2 4.07Å; I133-V135 HydrophobicContact CG1-CG2 4.36Å; V135-H137 VanDerWaalsContact CG1-CE1 3.47Å; V135-H137 WeakPolarHBondContact CG1-CE1 3.31Å; V135-H137 VanDerWaalsContact CG1-NE2 3.26Å; V135-H137 WeakPolarHBondContact CG1-NE2 3.06Å
136L96Very high94.8Very high22 Ų2277.4 Ų77.412%0.11541%0.407CS..EExtended strand (participates in β ladder)trans-88.5126.9172.9172.464.5000109.9K121 I122 W138 F146 T167 W176K121-L136 WeakPolarHBondContact O-CA 3.18Å; I122-L136 HydrophobicContact CD1-CB 3.65Å; I122-L136 HydrophobicContact CD1-CD1 3.54Å; I122-L136 HydrophobicContact CD1-CG 4.14Å; L136-W138 HydrophobicContact CD2-CZ2 3.98Å; L136-F146 WeakPolarHBondContact CD2-O 3.39Å; L136-T167 HydrophobicContact CD1-CG2 4.37Å; L136-W176 HydrophobicContact CD2-CZ3 3.85Å
137H96.7Very high94.7Very high97 Ų9776.1 Ų76.145%0.44941%0.406SS..EExtended strand (participates in β ladder)trans-121.8133.7171.9-59.1-80.1000109.6K121 V135K121-H137 PolarHBondContact N-O 3.41Å; K121-H137 PolarHBondContact O-N 3.44Å; V135-H137 VanDerWaalsContact CG1-CE1 3.47Å; V135-H137 WeakPolarHBondContact CG1-CE1 3.31Å; V135-H137 VanDerWaalsContact CG1-NE2 3.26Å; V135-H137 WeakPolarHBondContact CG1-NE2 3.06Å
138W97.9Very high94.8Very high10 Ų1075.8 Ų75.84%0.03840%0.403CS..EExtended strand (participates in β ladder)trans-87.5138.1169.7-62.6116000110.6A93 V95 H96 I118 G119 L136 D140 G141 S142 K143 W176A93-W138 WeakPolarHBondContact O-CZ3 3.13Å; V95-W138 HydrophobicContact CB-CH2 4.2Å; V95-W138 HydrophobicContact CB-CZ2 4.42Å; V95-W138 WeakPolarHBondContact O-CZ2 3.41Å; H96-W138 AromaticContact CE1-CD1 3.73Å; H96-W138 AromaticContact CE1-NE1 3.65Å; I118-W138 HydrophobicContact CD1-CH2 4Å; I118-W138 HydrophobicContact CD1-CZ3 4.07Å; I118-W138 HydrophobicContact CG1-CZ3 4.46Å; G119-W138 VanDerWaalsContact C-CE3 3.4Å; G119-W138 WeakPolarHBondContact O-CA 3.07Å; L136-W138 HydrophobicContact CD2-CZ2 3.98Å; W138-D140 WeakPolarHBondContact CB-OD1 3.45Å; W138-D140 PolarHBondContact O-N 3.25Å; W138-G141 PolarHBondContact O-N 3.46Å; W138-G141 VanDerWaalsContact O-N 3.09Å; W138-S142 WeakPolarHBondContact CB-OG 3.41Å; W138-K143 VanDerWaalsContact CD1-O 3.27Å; W138-K143 PolarHBondContact NE1-O 2.89Å; W138-W176 HydrophobicContact CH2-CE3 4.44Å; W138-W176 AromaticContact CH2-CH2 3.5Å; W138-W176 HydrophobicContact CH2-CH2 3.5Å; W138-W176 HydrophobicContact CH2-CZ2 4.19Å; W138-W176 AromaticContact CH2-CZ3 3.63Å; W138-W176 HydrophobicContact CH2-CZ3 3.63Å; W138-W176 AromaticContact CZ2-CH2 3.53Å; W138-W176 HydrophobicContact CZ2-CH2 3.53Å; W138-W176 AromaticContact CZ2-CZ3 3.74Å; W138-W176 HydrophobicContact CZ2-CZ3 3.74Å
139V97.5Very high94.7Very high31 Ų3169.5 Ų69.519%0.18838%0.375CS..THydrogen-bonded Turntrans-69.2-19.7179-68.20000114.1F43 E47 S91 L92 G119 K121 G141F43-V139 HydrophobicContact CE1-CG1 3.74Å; F43-V139 HydrophobicContact CZ-CG1 3.85Å; E47-V139 VanDerWaalsContact OE2-CG2 3.28Å; E47-V139 WeakPolarHBondContact OE2-CG2 3.23Å; S91-V139 WeakPolarHBondContact OG-CG2 3.47Å; L92-V139 HydrophobicContact CB-CG2 3.92Å; G119-V139 WeakPolarHBondContact O-CG2 3.13Å; G119-V139 PolarHBondContact O-N 3.06Å; K121-V139 HydrophobicContact CD-CG1 4.09Å; K121-V139 HydrophobicContact CG-CG1 4.23Å; V139-G141 PolarHBondContact O-N 3.42Å
140D95.2Very high94.3Very high27 Ų2769.5 Ų69.514%0.14437%0.371CS..THydrogen-bonded Turntrans-76.5-7.5172.371-7.7000112.9S94 W138 S142S94-D140 WeakPolarHBondContact CB-OD2 3.37Å; S94-D140 PolarHBondContact OG-OD2 2.87Å; W138-D140 WeakPolarHBondContact CB-OD1 3.45Å; W138-D140 PolarHBondContact O-N 3.25Å; D140-S142 VanDerWaalsContact C-N 3.34Å; D140-S142 WeakPolarHBondContact OD1-CB 3.26Å; D140-S142 PolarHBondContact OD1-N 3.17Å; D140-S142 PolarHBondContact OD1-OG 3.02Å; D140-S142 PolarHBondContact OD2-OG 3.04Å
141G95.1Very high94Very high69 Ų6970.1 Ų70.171%0.71137%0.37SS*.  trans85.11.1-178.800000114.7W138 V139W138-G141 PolarHBondContact O-N 3.46Å; W138-G141 VanDerWaalsContact O-N 3.09Å; V139-G141 PolarHBondContact O-N 3.42Å
142S94.9Very high93.6Very high35 Ų3567.5 Ų67.525%0.24538%0.375CS..  trans-67.4161.8175.266.50000112S94 H96 W138 D140S94-S142 WeakPolarHBondContact CB-OG 3.39Å; H96-S142 PolarHBondContact CE1-OG 2.84Å; H96-S142 PolarHBondContact NE2-OG 3.15Å; W138-S142 WeakPolarHBondContact CB-OG 3.41Å; D140-S142 VanDerWaalsContact C-N 3.34Å; D140-S142 WeakPolarHBondContact OD1-CB 3.26Å; D140-S142 PolarHBondContact OD1-N 3.17Å; D140-S142 PolarHBondContact OD1-OG 3.02Å; D140-S142 PolarHBondContact OD2-OG 3.04Å
143K95.1Very high93.1Very high160 Ų16064.9 Ų64.970%0.69636%0.357SS*.  trans-70.3134.5-177-171.5179.9175.7-175.70111.1H96 W138 D145H96-K143 PolarHBondContact CE1-O 3.4Å; H96-K143 PolarHBondContact ND1-O 3.07Å; W138-K143 VanDerWaalsContact CD1-O 3.27Å; W138-K143 PolarHBondContact NE1-O 2.89Å; K143-D145 HydrophobicContact CD-CB 4.06Å; K143-D145 HydrophobicContact CG-CB 4.08Å; K143-D145 PolarHBondContact O-N 2.91Å
144G94.3Very high92.7Very high41 Ų4166.4 Ų66.442%0.42337%0.371SS..  trans-76.864.8169.500000112.2
145D94Very high92.4Very high95 Ų9564.9 Ų64.951%0.50837%0.368SS..  trans-95.2-8.3-174.857.4-6000114.9H96 K143H96-D145 IonicContact CE1-OD1 3.81Å; H96-D145 IonicContact CG-OD1 3.81Å; H96-D145 IonicContact ND1-OD1 2.82Å; H96-D145 PolarHBondContact ND1-OD1 3.29Å; K143-D145 HydrophobicContact CD-CB 4.06Å; K143-D145 HydrophobicContact CG-CB 4.08Å; K143-D145 PolarHBondContact O-N 2.91Å
146F95.6Very high92.1Very high43 Ų4363 Ų6319%0.18936%0.356CS..  trans-137.4144.1-179.6178.9-105.1000110.8V95 H96 S97 Y98 N101 L136 L148 W176V95-F146 HydrophobicContact CG1-CD1 4.38Å; V95-F146 HydrophobicContact CG1-CE1 4.34Å; H96-F146 WeakPolarHBondContact O-CB 3.37Å; S97-F146 VanDerWaalsContact C-CE1 3.41Å; S97-F146 WeakPolarHBondContact O-CE1 3.42Å; Y98-F146 VanDerWaalsContact CA-CZ 3.49Å; N101-F146 HydrophobicContact CB-CE1 4.47Å; L136-F146 WeakPolarHBondContact CD2-O 3.39Å; F146-L148 HydrophobicContact CE1-CD1 3.74Å; F146-L148 HydrophobicContact CE1-CG 3.66Å; F146-L148 HydrophobicContact CE2-CD2 4.44Å; F146-L148 HydrophobicContact CE2-CG 4.36Å; F146-L148 HydrophobicContact CZ-CD1 3.59Å; F146-L148 HydrophobicContact CZ-CD2 3.83Å; F146-L148 HydrophobicContact CZ-CG 3.41Å; F146-L148 VanDerWaalsContact CZ-CG 3.41Å; F146-W176 AromaticContact CD1-CH2 3.9Å; F146-W176 HydrophobicContact CD1-CH2 3.9Å; F146-W176 HydrophobicContact CD1-CZ2 4.11Å; F146-W176 HydrophobicContact CE1-CH2 4.27Å; F146-W176 HydrophobicContact CE1-CZ2 4.05Å
147S94Very high91.7Very high55 Ų5566.5 Ų66.539%0.38538%0.379SS..  trans-150.7136.8178.7178.70000111.6L149S147-L149 WeakPolarHBondContact OG-CD1 3.24Å; S147-L149 VanDerWaalsContact OG-CG 3.25Å; S147-L149 WeakPolarHBondContact OG-CG 3.39Å; S147-L149 PolarHBondContact OG-N 3.25Å
148L95.4Very high91.5Very high43 Ų4365.3 Ų65.323%0.22538%0.381CS..  trans-12133.3168.8-68.6173.5000111.4Y98 N101 F146 R150 W176Y98-L148 HydrophobicContact CD2-CD1 4.06Å; Y98-L148 HydrophobicContact CD2-CD2 4.24Å; N101-L148 HydrophobicContact CB-CD1 3.78Å; N101-L148 VanDerWaalsContact CG-CD1 3.48Å; N101-L148 WeakPolarHBondContact ND2-CD1 3.48Å; F146-L148 HydrophobicContact CE1-CD1 3.74Å; F146-L148 HydrophobicContact CE1-CG 3.66Å; F146-L148 HydrophobicContact CE2-CD2 4.44Å; F146-L148 HydrophobicContact CE2-CG 4.36Å; F146-L148 HydrophobicContact CZ-CD1 3.59Å; F146-L148 HydrophobicContact CZ-CD2 3.83Å; F146-L148 HydrophobicContact CZ-CG 3.41Å; F146-L148 VanDerWaalsContact CZ-CG 3.41Å; L148-R150 PolarHBondContact O-N 3.29Å; L148-W176 HydrophobicContact CB-CD2 4.26Å; L148-W176 HydrophobicContact CB-CG 4.34Å; L148-W176 PolarHBondContact O-N 3.36Å
149L93.2Very high91.3Very high37 Ų3765 Ų6519%0.19438%0.38CS..BIsolated β-bridgetrans-53.9126.9176.2-73.2170.3000110.9I122 S147 L151 T167 W176 V178I122-L149 HydrophobicContact CD1-CD1 3.84Å; I122-L149 HydrophobicContact CD1-CD2 4.28Å; I122-L149 HydrophobicContact CG1-CD1 4.41Å; I122-L149 HydrophobicContact CG1-CD2 4.31Å; S147-L149 WeakPolarHBondContact OG-CD1 3.24Å; S147-L149 VanDerWaalsContact OG-CG 3.25Å; S147-L149 WeakPolarHBondContact OG-CG 3.39Å; S147-L149 PolarHBondContact OG-N 3.25Å; L149-L151 PolarHBondContact O-N 2.97Å; L149-T167 HydrophobicContact CD2-CG2 4.2Å; L149-W176 HydrophobicContact CD2-CB 4.17Å; L149-V178 HydrophobicContact CD2-CG2 3.53Å
150R87.9Confident91.1Very high132 Ų13272.3 Ų72.350%0.49840%0.404SS..  trans-69.7116.3171.8178.6169178.3140.3-0.8108.9L148 N153 Q175 W176L148-R150 PolarHBondContact O-N 3.29Å; R150-N153 WeakPolarHBondContact O-CB 3.41Å; R150-Q175 HydrophobicContact CB-CB 4.06Å; R150-Q175 VanDerWaalsContact CG-OE1 3.25Å; R150-W176 PolarHBondContact N-O 2.99Å
151L85.5Confident91.1Very high124 Ų12475 Ų7565%0.64942%0.422SS*.SBendtrans-119.6141.7175.5-64.9176.7000110.7L149 I156L149-L151 PolarHBondContact O-N 2.97Å; L151-I156 HydrophobicContact CD2-CD1 3.79Å
152P83.9Confident91Very high118 Ų11874.6 Ų74.677%0.76642%0.417SS*.SBendcis-71.2147.2-431.2-34.9000112
153N82.3Confident91.1Very high19 Ų1975.4 Ų75.410%0.10242%0.417CS..  trans-118.6117.4171.2-168.3-46.7000109.5R150 E155 I156 T157 V178R150-N153 WeakPolarHBondContact O-CB 3.41Å; N153-E155 PolarHBondContact O-N 2.87Å; N153-E155 VanDerWaalsContact OD1-CB 3.29Å; N153-E155 WeakPolarHBondContact OD1-CB 3.49Å; N153-E155 PolarHBondContact OD1-N 3.37Å; N153-I156 HydrophobicContact CB-CB 4.11Å; N153-I156 HydrophobicContact CB-CD1 3.89Å; N153-I156 HydrophobicContact CB-CG1 3.91Å; N153-I156 WeakPolarHBondContact O-CB 3.22Å; N153-I156 PolarHBondContact O-N 3.21Å; N153-T157 PolarHBondContact O-N 2.88Å; N153-V178 PolarHBondContact ND2-N 3.33Å
154P85.4Confident91.1Very high97 Ų9772.4 Ų72.463%0.6341%0.405SS*.Hα-helixtrans-53.9-38.7177.8-26.935.1000113.6I156 T157 S158P154-I156 VanDerWaalsContact C-N 3.31Å; P154-I156 PolarHBondContact O-N 3.14Å; P154-T157 WeakPolarHBondContact CA-OG1 3.33Å; P154-T157 PolarHBondContact O-N 3.34Å; P154-T157 PolarHBondContact O-OG1 2.6Å; P154-S158 PolarHBondContact O-N 3.2Å; P154-S158 VanDerWaalsContact O-N 3.14Å; P154-S158 PolarHBondContact O-OG 3.29Å
155E86.9Confident91.2Very high61 Ų6171.8 Ų71.829%0.28539%0.39SS..Hα-helixtrans-65.5-32.8178.8-69.4-62144.200112.5N153 S158 M159 R165 V178N153-E155 PolarHBondContact O-N 2.87Å; N153-E155 VanDerWaalsContact OD1-CB 3.29Å; N153-E155 WeakPolarHBondContact OD1-CB 3.49Å; N153-E155 PolarHBondContact OD1-N 3.37Å; E155-S158 PolarHBondContact O-OG 2.83Å; E155-M159 VanDerWaalsContact O-CG 3.24Å; E155-M159 WeakPolarHBondContact O-CG 3.42Å; E155-R165 IonicContact OE2-NE 3.73Å; E155-V178 HydrophobicContact CB-CB 4.44Å; E155-V178 HydrophobicContact CB-CG1 4.28Å; E155-V178 WeakPolarHBondContact CB-O 3.45Å; E155-V178 WeakPolarHBondContact CG-O 3.43Å
156I88.2Confident91.4Very high7 Ų767.3 Ų67.34%0.03637%0.366CS..Hα-helixtrans-69.1-44174.5-72.2-179.7000110Y134 L151 N153 P154 S158 M159 V178Y134-I156 HydrophobicContact CD1-CG2 3.69Å; Y134-I156 HydrophobicContact CD2-CG2 4.06Å; Y134-I156 HydrophobicContact CE1-CG2 3.34Å; Y134-I156 WeakPolarHBondContact CE1-O 3.06Å; Y134-I156 HydrophobicContact CE2-CG2 3.76Å; Y134-I156 HydrophobicContact CG-CG2 4.03Å; Y134-I156 PolarHBondContact OH-O 3.21Å; L151-I156 HydrophobicContact CD2-CD1 3.79Å; N153-I156 HydrophobicContact CB-CB 4.11Å; N153-I156 HydrophobicContact CB-CD1 3.89Å; N153-I156 HydrophobicContact CB-CG1 3.91Å; N153-I156 WeakPolarHBondContact O-CB 3.22Å; N153-I156 PolarHBondContact O-N 3.21Å; P154-I156 VanDerWaalsContact C-N 3.31Å; P154-I156 PolarHBondContact O-N 3.14Å; I156-S158 VanDerWaalsContact C-N 3.29Å; I156-S158 PolarHBondContact O-N 2.89Å; I156-M159 PolarHBondContact O-N 3.46Å; I156-V178 HydrophobicContact CD1-CB 4.31Å; I156-V178 HydrophobicContact CD1-CG2 3.62Å; I156-V178 HydrophobicContact CG1-CB 3.81Å; I156-V178 HydrophobicContact CG1-CG1 3.91Å; I156-V178 HydrophobicContact CG1-CG2 3.63Å
157T86.9Confident91.4Very high96 Ų9665.2 Ų65.259%0.58936%0.357SS*.Hα-helixtrans-67.6-28.7-175.653.60000113.4N153 P154N153-T157 PolarHBondContact O-N 2.88Å; P154-T157 WeakPolarHBondContact CA-OG1 3.33Å; P154-T157 PolarHBondContact O-N 3.34Å; P154-T157 PolarHBondContact O-OG1 2.6Å
158S91.4Very high91.6Very high71 Ų7162.7 Ų62.750%0.49734%0.339SS..THydrogen-bonded Turntrans-83.4-9.5-179.966.30000114.4P154 E155 I156P154-S158 PolarHBondContact O-N 3.2Å; P154-S158 VanDerWaalsContact O-N 3.14Å; P154-S158 PolarHBondContact O-OG 3.29Å; E155-S158 PolarHBondContact O-OG 2.83Å; I156-S158 VanDerWaalsContact C-N 3.29Å; I156-S158 PolarHBondContact O-N 2.89Å
159M93.9Very high91.6Very high4 Ų460.7 Ų60.72%0.0233%0.328CS..PPolyproline II helixtrans-63.1138.4-179.4-65.4172.567.800111.9I122 K124 Y134 E155 I156 E163 R165I122-M159 HydrophobicContact CG2-CE 4.45Å; I122-M159 HydrophobicContact CG2-SD 4.46Å; I122-M159 WeakPolarHBondContact O-CE 3.21Å; K124-M159 HydrophobicContact CB-CB 4.09Å; K124-M159 HydrophobicContact CB-CE 3.96Å; K124-M159 HydrophobicContact CD-CB 3.89Å; K124-M159 WeakPolarHBondContact CD-O 3.33Å; K124-M159 WeakPolarHBondContact CE-O 3.48Å; K124-M159 PolarHBondContact NZ-O 3.41Å; Y134-M159 HydrophobicContact CD1-SD 4.37Å; Y134-M159 HydrophobicContact CE1-SD 4.33Å; E155-M159 VanDerWaalsContact O-CG 3.24Å; E155-M159 WeakPolarHBondContact O-CG 3.42Å; I156-M159 PolarHBondContact O-N 3.46Å; M159-E163 WeakPolarHBondContact CE-O 3.42Å; M159-R165 HydrophobicContact CE-CB 4.34Å; M159-R165 HydrophobicContact CE-CG 3.95Å; M159-R165 HydrophobicContact CG-CG 3.75Å; M159-R165 HydrophobicContact SD-CB 4.2Å; M159-R165 HydrophobicContact SD-CG 3.62Å
160R94.4Very high91.4Very high185 Ų18561.2 Ų61.270%0.69833%0.332SS*.PPolyproline II helixtrans-83.6157.6165.3-57.2178.6-179.6170.2-0.5110.6G162 E163R160-G162 PolarHBondContact O-N 3.21Å; R160-E163 HydrophobicContact CB-CG 3.94Å; R160-E163 WeakPolarHBondContact CB-OE1 3.11Å; R160-E163 WeakPolarHBondContact CD-OE1 3.45Å; R160-E163 WeakPolarHBondContact CG-OE1 3.44Å; R160-E163 PolarHBondContact N-OE2 3.41Å; R160-E163 WeakPolarHBondContact O-CB 3.32Å; R160-E163 PolarHBondContact O-N 3.46Å
161V94.7Very high91Very high84 Ų8455.7 Ų55.751%0.50931%0.311SS..THydrogen-bonded Turntrans-60.5133.1172.4175.70000108.9M126 E163M126-V161 HydrophobicContact CG-CG1 3.99Å; M126-V161 HydrophobicContact CG-CG2 4.07Å; M126-V161 HydrophobicContact SD-CG2 3.9Å; V161-E163 VanDerWaalsContact C-N 3.29Å
162G93.9Very high90.8Very high59 Ų5955.1 Ų55.161%0.60832%0.317SS*.THydrogen-bonded Turntrans86.7-12.8-174.400000114.5K124 R160K124-G162 PolarHBondContact O-N 2.93Å; R160-G162 PolarHBondContact O-N 3.21Å
163E95.3Very high90.9Very high53 Ų5352 Ų5225%0.24830%0.298CS..  trans-76.2151.8171.6-71.4-176.7-169.100111.5T123 K124 M159 R160 V161 R165T123-E163 WeakPolarHBondContact CA-O 3.31Å; K124-E163 PolarHBondContact N-O 2.94Å; K124-E163 VanDerWaalsContact N-O 3.09Å; M159-E163 WeakPolarHBondContact CE-O 3.42Å; R160-E163 HydrophobicContact CB-CG 3.94Å; R160-E163 WeakPolarHBondContact CB-OE1 3.11Å; R160-E163 WeakPolarHBondContact CD-OE1 3.45Å; R160-E163 WeakPolarHBondContact CG-OE1 3.44Å; R160-E163 PolarHBondContact N-OE2 3.41Å; R160-E163 WeakPolarHBondContact O-CB 3.32Å; R160-E163 PolarHBondContact O-N 3.46Å; V161-E163 VanDerWaalsContact C-N 3.29Å; E163-R165 IonicContact OE2-CZ 3.82Å; E163-R165 IonicContact OE2-NH1 2.72Å; E163-R165 PolarHBondContact OE2-NH1 2.84Å; E163-R165 IonicContact OE2-NH2 3.93Å; E163-R165 PolarHBondContact OE2-NH2 2.81Å
164H95.5Very high91.4Very high96 Ų9651.4 Ų51.444%0.44430%0.296SS..EExtended strand (participates in β ladder)trans-122.6158.9170.262.2-85.1000111.7I122I122-H164 CarbonylContact O-C 3.55Å; I122-H164 WeakPolarHBondContact O-CA 3.44Å; I122-H164 WeakPolarHBondContact O-CB 3.17Å
165R96.9Very high91.8Very high29 Ų2950.6 Ų50.611%0.10928%0.284CS..EExtended strand (participates in β ladder)trans-137.4162.7174.3-66.2-66.3-176.4-77.3-6.4109.3K121 I122 E155 M159 E163 V178 H179K121-R165 CarbonylContact C-O 3.43Å; K121-R165 WeakPolarHBondContact CA-O 3.42Å; I122-R165 PolarHBondContact N-O 3.32Å; I122-R165 PolarHBondContact O-N 3.33Å; E155-R165 IonicContact OE2-NE 3.73Å; M159-R165 HydrophobicContact CE-CB 4.34Å; M159-R165 HydrophobicContact CE-CG 3.95Å; M159-R165 HydrophobicContact CG-CG 3.75Å; M159-R165 HydrophobicContact SD-CB 4.2Å; M159-R165 HydrophobicContact SD-CG 3.62Å; E163-R165 IonicContact OE2-CZ 3.82Å; E163-R165 IonicContact OE2-NH1 2.72Å; E163-R165 PolarHBondContact OE2-NH1 2.84Å; E163-R165 IonicContact OE2-NH2 3.93Å; E163-R165 PolarHBondContact OE2-NH2 2.81Å; R165-V178 HydrophobicContact CB-CG1 3.22Å; R165-V178 HydrophobicContact CG-CG1 3.85Å; R165-H179 WeakPolarHBondContact CB-O 3.03Å; R165-H179 WeakPolarHBondContact CD-O 3.48Å
166C97.6Very high92.2Very high0 Ų047.7 Ų47.70%027%0.271CS..EExtended strand (participates in β ladder)trans-110.2146.2-174.4-70.70000110.9F43 W117 H179 C181F43-C166 HydrophobicContact CB-CB 4.14Å; F43-C166 VanDerWaalsContact CD1-SG 3.59Å; F43-C166 HydrophobicContact CD2-CB 3.38Å; F43-C166 WeakPolarHBondContact CD2-SG 3.22Å; F43-C166 HydrophobicContact CE2-CB 3.8Å; F43-C166 HydrophobicContact CG-CB 3.82Å; F43-C166 WeakPolarHBondContact CG-SG 3.41Å; W117-C166 HydrophobicContact CE3-CB 4.3Å; W117-C166 HydrophobicContact CH2-CB 4.05Å; W117-C166 HydrophobicContact CZ3-CB 3.72Å; C166-H179 PolarHBondContact N-O 3.35Å; C166-H179 PolarHBondContact O-N 3.06Å; C166-C181 HydrophobicContact CB-CB 3.97Å; C166-C181 WeakPolarHBondContact CB-SG 3.44Å; C166-C181 PolarHBondContact N-SG 2.93Å; C166-C181 VanDerWaalsContact N-SG 3.38Å; C166-C181 WeakPolarHBondContact SG-CB 3.25Å; C166-C181 CovalentContact SG-SG 2.04Å; C166-C181 PolarHBondContact SG-SG 3.09Å
167T97.1Very high92.5Very high0 Ų047.9 Ų47.90%027%0.274CS..EExtended strand (participates in β ladder)trans-98.3134.4-175.459.80000111.9I118 G120 I122 L136 L149 G177I118-T167 WeakPolarHBondContact CG1-O 3.25Å; I118-T167 WeakPolarHBondContact CG1-OG1 3.49Å; I118-T167 PolarHBondContact N-O 3.28Å; G120-T167 WeakPolarHBondContact CA-OG1 3.28Å; G120-T167 PolarHBondContact N-OG1 2.73Å; G120-T167 PolarHBondContact O-N 2.62Å; G120-T167 PolarHBondContact O-OG1 3.47Å; I122-T167 HydrophobicContact CD1-CG2 4.07Å; I122-T167 HydrophobicContact CG1-CG2 3.76Å; L136-T167 HydrophobicContact CD1-CG2 4.37Å; L149-T167 HydrophobicContact CD2-CG2 4.2Å; T167-G177 CarbonylContact C-O 3.42Å; T167-G177 VanDerWaalsContact CA-O 3.28Å; T167-G177 WeakPolarHBondContact CA-O 3.12Å
168S96.5Very high92.9Very high2 Ų243.4 Ų43.41%0.01425%0.247CC..EExtended strand (participates in β ladder)trans-121.2155170.287.30000110.3F116 W176 G177 H179F116-S168 CarbonylContact O-C 3.56Å; F116-S168 WeakPolarHBondContact O-CA 3.46Å; F116-S168 VanDerWaalsContact O-CB 3.24Å; F116-S168 WeakPolarHBondContact O-CB 3.35Å; S168-W176 CarbonylContact O-C 3.59Å; S168-W176 WeakPolarHBondContact O-CA 3.46Å; S168-G177 PolarHBondContact N-O 2.04Å; S168-G177 PolarHBondContact O-N 2.93Å; S168-H179 PolarHBondContact OG-CD2 3.45Å; S168-H179 PolarHBondContact OG-NE2 2.96Å
169V95.8Very high93.1Very high0 Ų041.9 Ų41.90%023%0.232CC..EExtended strand (participates in β ladder)trans-95.5127.5173-176.50000109V105 S115 F116 I118V105-V169 HydrophobicContact CG2-CG1 3.55Å; S115-V169 VanDerWaalsContact CA-O 3.31Å; S115-V169 WeakPolarHBondContact CA-O 3.39Å; F116-V169 HydrophobicContact CD1-CB 4.15Å; F116-V169 HydrophobicContact CD2-CB 4.4Å; F116-V169 HydrophobicContact CE1-CB 3.68Å; F116-V169 HydrophobicContact CE1-CG1 3.93Å; F116-V169 HydrophobicContact CE2-CB 3.89Å; F116-V169 HydrophobicContact CE2-CG2 3.88Å; F116-V169 HydrophobicContact CZ-CB 3.54Å; F116-V169 HydrophobicContact CZ-CG1 3.85Å; F116-V169 HydrophobicContact CZ-CG2 3.9Å; F116-V169 PolarHBondContact N-O 3.39Å; F116-V169 VanDerWaalsContact N-O 3.17Å; F116-V169 PolarHBondContact O-N 3.36Å; I118-V169 HydrophobicContact CB-CG2 4.38Å; I118-V169 HydrophobicContact CD1-CG2 3.65Å; I118-V169 HydrophobicContact CG1-CG2 3.97Å; I118-V169 HydrophobicContact CG2-CG2 3.55Å
170D90.1Very high93.1Very high49 Ų4945.3 Ų45.326%0.26225%0.25SC..EExtended strand (participates in β ladder)trans-81124.9168.3175.6-92.6000109.4S172 S173 G174 Q175D170-S172 VanDerWaalsContact C-N 3.32Å; D170-S172 PolarHBondContact O-N 3.2Å; D170-S172 PolarHBondContact OD1-N 3.32Å; D170-S172 VanDerWaalsContact OD1-N 3.11Å; D170-S172 PolarHBondContact OD1-OG 3.4Å; D170-S173 PolarHBondContact OD1-N 2.85Å; D170-S173 PolarHBondContact OD1-OG 3.38Å; D170-G174 WeakPolarHBondContact O-CA 3.45Å; D170-G174 PolarHBondContact O-N 2.99Å; D170-Q175 PolarHBondContact N-O 3.02Å
171Y79.2Confident93.3Very high16 Ų1638 Ų386%0.06323%0.227CC..THydrogen-bonded Turntrans-70-31.9-172.5-70.7-120.4000112.3F32 V105 V108 A109 E112 H114 F116F32-Y171 WeakPolarHBondContact CZ-OH 3.33Å; V105-Y171 WeakPolarHBondContact CG1-O 3.19Å; V108-Y171 HydrophobicContact CB-CD1 4.46Å; V108-Y171 HydrophobicContact CB-CE1 3.93Å; V108-Y171 HydrophobicContact CG1-CD1 4.15Å; V108-Y171 HydrophobicContact CG1-CE1 3.19Å; V108-Y171 WeakPolarHBondContact CG1-OH 3.4Å; A109-Y171 HydrophobicContact CB-CD1 4.08Å; E112-Y171 HydrophobicContact CB-CE1 3.88Å; E112-Y171 WeakPolarHBondContact CB-OH 3.24Å; E112-Y171 WeakPolarHBondContact O-CD1 3.48Å; E112-Y171 WeakPolarHBondContact O-CE1 3.17Å; H114-Y171 WeakPolarHBondContact O-CD2 3.37Å; H114-Y171 WeakPolarHBondContact O-CE2 3.12Å; F116-Y171 HydrophobicContact CB-CE2 4.26Å; F116-Y171 HydrophobicContact CD1-CD1 4.47Å; F116-Y171 AromaticContact CD1-CD2 3.7Å; F116-Y171 HydrophobicContact CD1-CD2 3.7Å; F116-Y171 HydrophobicContact CD1-CE1 4.03Å; F116-Y171 AromaticContact CD1-CE2 3.3Å; F116-Y171 HydrophobicContact CD1-CE2 3.3Å; F116-Y171 HydrophobicContact CD1-CG 4.38Å; F116-Y171 AromaticContact CD1-CZ 3.42Å; F116-Y171 VanDerWaalsContact CD1-CZ 3.42Å; F116-Y171 HydrophobicContact CE1-CD1 4.35Å; F116-Y171 HydrophobicContact CE1-CD2 4.05Å; F116-Y171 HydrophobicContact CE1-CE1 4.21Å; F116-Y171 HydrophobicContact CE1-CE2 4.04Å; F116-Y171 HydrophobicContact CE1-CG 4.33Å; F116-Y171 HydrophobicContact CG-CE2 4.25Å
172S80.2Confident93.4Very high112 Ų11238 Ų3878%0.78323%0.231SC*.THydrogen-bonded Turntrans-71.9-36.7-173.974.60000112.1D170D170-S172 VanDerWaalsContact C-N 3.32Å; D170-S172 PolarHBondContact O-N 3.2Å; D170-S172 PolarHBondContact OD1-N 3.32Å; D170-S172 VanDerWaalsContact OD1-N 3.11Å; D170-S172 PolarHBondContact OD1-OG 3.4Å
173S87.1Confident93.5Very high51 Ų5138.1 Ų38.136%0.35722%0.215SC..THydrogen-bonded Turntrans-106.9-20.3-17660.60000113.3D170 Q175D170-S173 PolarHBondContact OD1-N 2.85Å; D170-S173 PolarHBondContact OD1-OG 3.38Å; S173-Q175 PolarHBondContact O-N 2.86Å; S173-Q175 PolarHBondContact OG-N 3.46Å
174G91.8Very high93.6Very high7 Ų742.4 Ų42.47%0.07223%0.233CC..  trans664.3-167.400000113.9N101 D170N101-G174 PolarHBondContact ND2-O 3Å; D170-G174 WeakPolarHBondContact O-CA 3.45Å; D170-G174 PolarHBondContact O-N 2.99Å
175Q94.4Very high93.6Very high80 Ų8038.7 Ų38.737%0.37422%0.216SC..PPolyproline II helixtrans-80.6159177.1-63.1-179.1-2.200110.6R150 D170 S173R150-Q175 HydrophobicContact CB-CB 4.06Å; R150-Q175 VanDerWaalsContact CG-OE1 3.25Å; D170-Q175 PolarHBondContact N-O 3.02Å; S173-Q175 PolarHBondContact O-N 2.86Å; S173-Q175 PolarHBondContact OG-N 3.46Å
176W95.6Very high93.6Very high1 Ų138 Ų380%0.00421%0.213CC..EExtended strand (participates in β ladder)trans-95.8122.2-178.2-54.5-10.1000110.7V95 N101 I118 L136 W138 F146 L148 L149 R150 S168V95-W176 HydrophobicContact CB-CH2 4.09Å; V95-W176 HydrophobicContact CB-CZ2 3.68Å; V95-W176 HydrophobicContact CG1-CH2 4.49Å; V95-W176 HydrophobicContact CG1-CZ2 3.83Å; V95-W176 HydrophobicContact CG2-CZ2 4.41Å; N101-W176 PolarHBondContact OD1-NE1 3.34Å; I118-W176 HydrophobicContact CD1-CD2 3.78Å; I118-W176 HydrophobicContact CD1-CE3 4.22Å; I118-W176 HydrophobicContact CD1-CG 4.06Å; I118-W176 HydrophobicContact CD1-CZ2 4.29Å; L136-W176 HydrophobicContact CD2-CZ3 3.85Å; W138-W176 HydrophobicContact CH2-CE3 4.44Å; W138-W176 AromaticContact CH2-CH2 3.5Å; W138-W176 HydrophobicContact CH2-CH2 3.5Å; W138-W176 HydrophobicContact CH2-CZ2 4.19Å; W138-W176 AromaticContact CH2-CZ3 3.63Å; W138-W176 HydrophobicContact CH2-CZ3 3.63Å; W138-W176 AromaticContact CZ2-CH2 3.53Å; W138-W176 HydrophobicContact CZ2-CH2 3.53Å; W138-W176 AromaticContact CZ2-CZ3 3.74Å; W138-W176 HydrophobicContact CZ2-CZ3 3.74Å; F146-W176 AromaticContact CD1-CH2 3.9Å; F146-W176 HydrophobicContact CD1-CH2 3.9Å; F146-W176 HydrophobicContact CD1-CZ2 4.11Å; F146-W176 HydrophobicContact CE1-CH2 4.27Å; F146-W176 HydrophobicContact CE1-CZ2 4.05Å; L148-W176 HydrophobicContact CB-CD2 4.26Å; L148-W176 HydrophobicContact CB-CG 4.34Å; L148-W176 PolarHBondContact O-N 3.36Å; L149-W176 HydrophobicContact CD2-CB 4.17Å; R150-W176 PolarHBondContact N-O 2.99Å; S168-W176 CarbonylContact O-C 3.59Å; S168-W176 WeakPolarHBondContact O-CA 3.46Å
177G94.4Very high93.6Very high11 Ų1138 Ų3811%0.11321%0.213CC..EExtended strand (participates in β ladder)trans-84150.4167.500000111.2T167 S168T167-G177 CarbonylContact C-O 3.42Å; T167-G177 VanDerWaalsContact CA-O 3.28Å; T167-G177 WeakPolarHBondContact CA-O 3.12Å; S168-G177 PolarHBondContact N-O 2.04Å; S168-G177 PolarHBondContact O-N 2.93Å
178V95Very high93.6Very high1 Ų138 Ų381%0.00621%0.213CC..EExtended strand (participates in β ladder)trans-108.2136170.1178.80000108.6I122 L149 N153 E155 I156 R165I122-V178 HydrophobicContact CG1-CG2 4.1Å; L149-V178 HydrophobicContact CD2-CG2 3.53Å; N153-V178 PolarHBondContact ND2-N 3.33Å; E155-V178 HydrophobicContact CB-CB 4.44Å; E155-V178 HydrophobicContact CB-CG1 4.28Å; E155-V178 WeakPolarHBondContact CB-O 3.45Å; E155-V178 WeakPolarHBondContact CG-O 3.43Å; I156-V178 HydrophobicContact CD1-CB 4.31Å; I156-V178 HydrophobicContact CD1-CG2 3.62Å; I156-V178 HydrophobicContact CG1-CB 3.81Å; I156-V178 HydrophobicContact CG1-CG1 3.91Å; I156-V178 HydrophobicContact CG1-CG2 3.63Å; R165-V178 HydrophobicContact CB-CG1 3.22Å; R165-V178 HydrophobicContact CG-CG1 3.85Å
179H95.1Very high93.6Very high39 Ų3938 Ų3818%0.18121%0.213CC..EExtended strand (participates in β ladder)trans-145163.2-167.9-64.3-81.1000111.3W117 R165 C166 S168 C181 E183W117-H179 HydrophobicContact CH2-CB 3.52Å; W117-H179 HydrophobicContact CZ3-CB 3.85Å; R165-H179 WeakPolarHBondContact CB-O 3.03Å; R165-H179 WeakPolarHBondContact CD-O 3.48Å; C166-H179 PolarHBondContact N-O 3.35Å; C166-H179 PolarHBondContact O-N 3.06Å; S168-H179 PolarHBondContact OG-CD2 3.45Å; S168-H179 PolarHBondContact OG-NE2 2.96Å; H179-C181 PolarHBondContact O-N 2.82Å; H179-E183 WeakPolarHBondContact CB-OE1 3.38Å; H179-E183 IonicContact CG-OE1 2.74Å; H179-E183 IonicContact CG-OE2 3.44Å; H179-E183 IonicContact ND1-OE1 3.2Å; H179-E183 PolarHBondContact ND1-OE1 2.81Å; H179-E183 IonicContact ND1-OE2 2.92Å; H179-E183 PolarHBondContact ND1-OE2 2.72Å
180L95.6Very high93.6Very high76 Ų7638.1 Ų38.140%0.39821%0.214SC..  trans-64131.1165.9-68.3172000109.3S182 E183L180-S182 PolarHBondContact O-N 3.17Å; L180-E183 HydrophobicContact CB-CG 4.38Å; L180-E183 PolarHBondContact N-OE1 3.49Å; L180-E183 WeakPolarHBondContact O-CB 3.33Å; L180-E183 PolarHBondContact O-N 2.8Å
181C97.3Very high93.9Very high32 Ų3236.6 Ų36.622%0.21621%0.206CC..THydrogen-bonded Turntrans-63.4-14.3-179.5-60.90000113.6F43 C166 H179F43-C181 HydrophobicContact CB-CB 4.14Å; F43-C181 PolarHBondContact N-O 3.42Å; F43-C181 VanDerWaalsContact N-O 3.07Å; C166-C181 HydrophobicContact CB-CB 3.97Å; C166-C181 WeakPolarHBondContact CB-SG 3.44Å; C166-C181 PolarHBondContact N-SG 2.93Å; C166-C181 VanDerWaalsContact N-SG 3.38Å; C166-C181 WeakPolarHBondContact SG-CB 3.25Å; C166-C181 CovalentContact SG-SG 2.04Å; C166-C181 PolarHBondContact SG-SG 3.09Å; H179-C181 PolarHBondContact O-N 2.82Å
182S97.2Very high94.5Very high85 Ų8537.1 Ų37.159%0.59421%0.211SC*.THydrogen-bonded Turntrans-79.1-16.6175.1540000113.8L180L180-S182 PolarHBondContact O-N 3.17Å
183E96.7Very high94.9Very high61 Ų6134.5 Ų34.529%0.28519%0.191SC..SBendtrans-60.6143.2175.9-73.4179.9-136.500110.9N42 W117 H179 L180 K185N42-E183 WeakPolarHBondContact CA-O 3.44Å; W117-E183 HydrophobicContact CH2-CB 4.26Å; W117-E183 HydrophobicContact CZ2-CB 3.83Å; W117-E183 WeakPolarHBondContact CZ2-O 3.45Å; W117-E183 PolarHBondContact NE1-O 3.35Å; H179-E183 WeakPolarHBondContact CB-OE1 3.38Å; H179-E183 IonicContact CG-OE1 2.74Å; H179-E183 IonicContact CG-OE2 3.44Å; H179-E183 IonicContact ND1-OE1 3.2Å; H179-E183 PolarHBondContact ND1-OE1 2.81Å; H179-E183 IonicContact ND1-OE2 2.92Å; H179-E183 PolarHBondContact ND1-OE2 2.72Å; L180-E183 HydrophobicContact CB-CG 4.38Å; L180-E183 PolarHBondContact N-OE1 3.49Å; L180-E183 WeakPolarHBondContact O-CB 3.33Å; L180-E183 PolarHBondContact O-N 2.8Å; E183-K185 WeakPolarHBondContact OE2-CE 3.26Å; E183-K185 IonicContact OE2-NZ 3.33Å; E183-K185 PolarHBondContact OE2-NZ 2.91Å
184K96.7Very high94.9Very high142 Ų14234.2 Ų34.262%0.61719%0.187SC*.  trans-95126176.3-66.6-174176-171.20110.5K40 L41K40-K184 HydrophobicContact CB-CB 3.89Å; L41-K184 WeakPolarHBondContact O-CA 3.36Å
185K96.5Very high94.6Very high19 Ų1941 Ų418%0.08322%0.215CC..BIsolated β-bridgetrans-140.9160.8176.1-54.1-178-171.9-60.30110K40 L41 S115 W117 E183K40-K185 WeakPolarHBondContact CA-O 3.32Å; L41-K185 PolarHBondContact N-O 2.83Å; L41-K185 PolarHBondContact O-N 3.34Å; S115-K185 WeakPolarHBondContact OG-CD 2.89Å; S115-K185 PolarHBondContact OG-NZ 3.41Å; W117-K185 HydrophobicContact CD2-CB 4.23Å; W117-K185 HydrophobicContact CD2-CD 3.83Å; W117-K185 HydrophobicContact CD2-CG 4.25Å; W117-K185 HydrophobicContact CE3-CD 4.05Å; W117-K185 HydrophobicContact CG-CB 4.07Å; W117-K185 HydrophobicContact CG-CD 4.46Å; W117-K185 HydrophobicContact CH2-CD 4.08Å; W117-K185 HydrophobicContact CZ2-CD 3.85Å; W117-K185 HydrophobicContact CZ2-CG 4.02Å; W117-K185 HydrophobicContact CZ3-CD 4.16Å; E183-K185 WeakPolarHBondContact OE2-CE 3.26Å; E183-K185 IonicContact OE2-NZ 3.33Å; E183-K185 PolarHBondContact OE2-NZ 2.91Å
186Y95.9Very high93.8Very high13 Ų1340.2 Ų40.25%0.05121%0.214CC..EExtended strand (participates in β ladder)trans-63.1165.7159.3-57.7-46.4000109.5F32 V33 H34 G35 D36 A39 K40 E112 F116 W117F32-Y186 HydrophobicContact CZ-CD2 4.3Å; F32-Y186 HydrophobicContact CZ-CG 4.33Å; V33-Y186 WeakPolarHBondContact O-CB 3.44Å; H34-Y186 HydrophobicContact CB-CD1 4.02Å; H34-Y186 HydrophobicContact CB-CD2 4.25Å; H34-Y186 HydrophobicContact CB-CE1 4.34Å; H34-Y186 HydrophobicContact CB-CG 3.98Å; G35-Y186 VanDerWaalsContact O-CZ 3.28Å; G35-Y186 PolarHBondContact O-OH 2.92Å; D36-Y186 WeakPolarHBondContact O-CE1 3.46Å; D36-Y186 PolarHBondContact O-OH 2.82Å; A39-Y186 HydrophobicContact CB-CD1 4.35Å; A39-Y186 HydrophobicContact CB-CE1 4.02Å; K40-Y186 HydrophobicContact CD-CE1 4.28Å; K40-Y186 WeakPolarHBondContact CE-OH 3.26Å; K40-Y186 HydrophobicContact CG-CD1 3.6Å; K40-Y186 HydrophobicContact CG-CE1 3.38Å; K40-Y186 HydrophobicContact CG-CG 4.27Å; E112-Y186 HydrophobicContact CG-CD2 4.09Å; E112-Y186 HydrophobicContact CG-CE2 4.05Å; F116-Y186 CarbonylContact C-O 3.51Å; F116-Y186 WeakPolarHBondContact CA-O 3.29Å; F116-Y186 WeakPolarHBondContact CB-O 3.34Å; W117-Y186 PolarHBondContact N-O 2.91Å
187F97Very high92.4Very high1 Ų146 Ų460%0.00425%0.249CC..EExtended strand (participates in β ladder)trans-153.8157.4-170.258.5-85.9000111.9F32 V33 L41 A46 Y49 L92 W117F32-F187 WeakPolarHBondContact CD2-O 3.38Å; V33-F187 HydrophobicContact CB-CD1 4.32Å; V33-F187 HydrophobicContact CB-CD2 4.11Å; V33-F187 HydrophobicContact CB-CE1 3.89Å; V33-F187 HydrophobicContact CB-CE2 3.68Å; V33-F187 HydrophobicContact CB-CG 4.41Å; V33-F187 HydrophobicContact CB-CZ 3.55Å; V33-F187 HydrophobicContact CG1-CE1 3.78Å; V33-F187 HydrophobicContact CG1-CE2 4.11Å; V33-F187 HydrophobicContact CG1-CZ 3.49Å; V33-F187 VanDerWaalsContact CG1-CZ 3.49Å; V33-F187 HydrophobicContact CG2-CD2 4.18Å; V33-F187 HydrophobicContact CG2-CE2 3.61Å; V33-F187 HydrophobicContact CG2-CZ 3.89Å; V33-F187 PolarHBondContact N-O 3.28Å; V33-F187 PolarHBondContact O-N 2.62Å; L41-F187 HydrophobicContact CB-CD1 4.33Å; L41-F187 HydrophobicContact CB-CE1 4.03Å; L41-F187 HydrophobicContact CD1-CE1 3.63Å; L41-F187 HydrophobicContact CD1-CZ 3.78Å; L41-F187 HydrophobicContact CG-CE1 3.84Å; L41-F187 HydrophobicContact CG-CZ 4.48Å; A46-F187 HydrophobicContact CB-CB 4.01Å; A46-F187 HydrophobicContact CB-CD1 3.81Å; A46-F187 HydrophobicContact CB-CD2 3.89Å; A46-F187 HydrophobicContact CB-CE1 4.23Å; A46-F187 HydrophobicContact CB-CE2 4.27Å; A46-F187 HydrophobicContact CB-CG 3.64Å; A46-F187 HydrophobicContact CB-CZ 4.43Å; Y49-F187 AromaticContact CD1-CE2 3.48Å; Y49-F187 HydrophobicContact CD1-CE2 3.48Å; Y49-F187 VanDerWaalsContact CD1-CE2 3.48Å; Y49-F187 AromaticContact CD1-CZ 3.56Å; Y49-F187 HydrophobicContact CD1-CZ 3.56Å; Y49-F187 HydrophobicContact CE1-CE2 4.11Å; Y49-F187 HydrophobicContact CE1-CZ 4.05Å; Y49-F187 HydrophobicContact CG-CE2 4.06Å; Y49-F187 AromaticContact CG-CZ 3.8Å; Y49-F187 HydrophobicContact CG-CZ 3.8Å; L92-F187 HydrophobicContact CD2-CB 3.79Å; L92-F187 HydrophobicContact CD2-CD2 3.96Å; L92-F187 HydrophobicContact CD2-CG 4.27Å; W117-F187 HydrophobicContact CB-CB 3.78Å
188V96.7Very high90.7Very high0 Ų053.6 Ų53.60%028%0.281CS..EExtended strand (participates in β ladder)trans-114.7121.9177.2179.90000109.2F30 T31 F32 A93 L104 W107 V108 F116 W117F30-V188 HydrophobicContact CB-CG1 3.95Å; F30-V188 HydrophobicContact CD1-CG1 3.8Å; F30-V188 HydrophobicContact CG-CG1 4.37Å; T31-V188 WeakPolarHBondContact O-CA 3.47Å; F32-V188 HydrophobicContact CB-CG2 4.15Å; F32-V188 HydrophobicContact CD2-CG2 3.65Å; F32-V188 HydrophobicContact CG-CG2 4.3Å; A93-V188 HydrophobicContact CB-CB 4.17Å; A93-V188 HydrophobicContact CB-CG1 3.9Å; A93-V188 WeakPolarHBondContact CB-O 3.35Å; A93-V188 PolarHBondContact N-O 2.78Å; L104-V188 HydrophobicContact CD1-CG1 3.98Å; L104-V188 HydrophobicContact CD1-CG2 4.3Å; W107-V188 HydrophobicContact CZ3-CG1 4.39Å; V108-V188 HydrophobicContact CG2-CG2 4.11Å; F116-V188 HydrophobicContact CD2-CB 4.25Å; F116-V188 HydrophobicContact CD2-CG2 3.44Å; F116-V188 VanDerWaalsContact CD2-CG2 3.44Å; F116-V188 HydrophobicContact CE2-CB 4.32Å; F116-V188 HydrophobicContact CE2-CG2 3.52Å; F116-V188 HydrophobicContact CG-CG2 4.33Å; F116-V188 HydrophobicContact CZ-CG2 4.44Å; W117-V188 PolarHBondContact O-N 3.09Å; W117-V188 VanDerWaalsContact O-N 3.11Å
189C97.5Very high88.3Confident1 Ų160.2 Ų60.21%0.00732%0.317CS..EExtended strand (participates in β ladder)trans-85.2145165.9-55.20000109.9F30 T31 C50 T90 S91F30-C189 CarbonylContact C-O 3.55Å; F30-C189 WeakPolarHBondContact CA-O 3.47Å; T31-C189 PolarHBondContact N-O 3.07Å; T31-C189 PolarHBondContact O-N 3.41Å; C50-C189 WeakPolarHBondContact CA-SG 3.45Å; C50-C189 HydrophobicContact CB-CB 3.74Å; C50-C189 WeakPolarHBondContact CB-SG 3.09Å; C50-C189 WeakPolarHBondContact SG-CA 3.35Å; C50-C189 WeakPolarHBondContact SG-CB 3.4Å; C50-C189 CovalentContact SG-SG 2.04Å; C50-C189 PolarHBondContact SG-SG 2.9Å; T90-C189 HydrophobicContact CG2-CB 3.88Å; S91-C189 CarbonylContact O-C 3.53Å; S91-C189 WeakPolarHBondContact O-CA 3.34Å
190L96.8Very high86Confident3 Ų367 Ų672%0.01635%0.348CS..EExtended strand (participates in β ladder)trans-116.2127170.6169.465.9000108.6R28 I29 F30 T90 S91 A93 S94 V192R28-L190 HydrophobicContact CB-CD1 3.74Å; R28-L190 HydrophobicContact CG-CD1 4.28Å; I29-L190 CarbonylContact O-C 3.6Å; I29-L190 WeakPolarHBondContact O-CA 2.7Å; F30-L190 HydrophobicContact CD1-CB 4.45Å; F30-L190 HydrophobicContact CD1-CD1 4.15Å; F30-L190 HydrophobicContact CD2-CD1 4.49Å; F30-L190 HydrophobicContact CE1-CB 4.44Å; F30-L190 HydrophobicContact CE1-CD1 3.86Å; F30-L190 HydrophobicContact CE2-CD1 4.19Å; F30-L190 HydrophobicContact CG-CD1 4.48Å; F30-L190 HydrophobicContact CZ-CD1 3.88Å; T90-L190 VanDerWaalsContact CA-O 3.28Å; T90-L190 WeakPolarHBondContact CA-O 3.33Å; S91-L190 PolarHBondContact N-O 3.18Å; S91-L190 PolarHBondContact O-N 3.33Å; A93-L190 HydrophobicContact CB-CB 3.9Å; S94-L190 VanDerWaalsContact OG-CD2 3.31Å; S94-L190 WeakPolarHBondContact OG-CD2 3.38Å; L190-V192 HydrophobicContact CD1-CG1 3.85Å; L190-V192 HydrophobicContact CD2-CG1 4.05Å; L190-V192 HydrophobicContact CG-CG1 3.85Å
191T95Very high83.2Confident18 Ų1872.8 Ų72.811%0.1137%0.373CS..EExtended strand (participates in β ladder)trans-106.5125.3170.9-55.40000109.1I29 L88 R89 T90I29-T191 PolarHBondContact N-O 3.22Å; I29-T191 VanDerWaalsContact N-O 3.09Å; I29-T191 PolarHBondContact O-N 2.92Å; L88-T191 HydrophobicContact CB-CG2 4.1Å; L88-T191 HydrophobicContact CD2-CG2 4.36Å; R89-T191 WeakPolarHBondContact O-CA 3.32Å; T90-T191 WeakPolarHBondContact CG2-OG1 3.41Å; T90-T191 WeakPolarHBondContact OG1-CB 3.34Å; T90-T191 WeakPolarHBondContact OG1-CG2 3.45Å; T90-T191 PolarHBondContact OG1-OG1 3.5Å
192V92Very high80.2Confident26 Ų2676.6 Ų76.616%0.15840%0.4CS..EExtended strand (participates in β ladder)trans-132.7145.6178.3-70.90000111.4R28 R89 L190 V194R28-V192 HydrophobicContact CB-CG1 4.47Å; R28-V192 HydrophobicContact CG-CG1 3.89Å; R89-V192 PolarHBondContact N-O 2.88Å; R89-V192 PolarHBondContact O-N 3.16Å; L190-V192 HydrophobicContact CD1-CG1 3.85Å; L190-V192 HydrophobicContact CD2-CG1 4.05Å; L190-V192 HydrophobicContact CG-CG1 3.85Å; V192-V194 HydrophobicContact CG2-CG1 4.05Å
193P89Confident77.4Confident57 Ų5779 Ų7937%0.3741%0.414SS..EExtended strand (participates in β ladder)trans-75.6129.5171.133.9-35.4000109.8M86 L88M86-P193 VanDerWaalsContact CE-C 3.42Å; M86-P193 HydrophobicContact CE-CB 3.63Å; M86-P193 HydrophobicContact CE-CG 4.3Å; M86-P193 WeakPolarHBondContact CE-O 3.06Å; L88-P193 HydrophobicContact CD2-CB 4.07Å
194V87Confident74.7Confident45 Ų4585.3 Ų85.327%0.27344%0.44SS..EExtended strand (participates in β ladder)trans-130.7150.6178.5-590000110.8M86 V87 R89 V192 N196M86-V194 CarbonylContact C-O 3.44Å; M86-V194 VanDerWaalsContact CA-O 3.32Å; M86-V194 WeakPolarHBondContact CA-O 3.31Å; V87-V194 HydrophobicContact CG2-CG2 3.74Å; V87-V194 PolarHBondContact N-O 2.97Å; V87-V194 PolarHBondContact O-N 3.36Å; R89-V194 HydrophobicContact CB-CG1 4.22Å; R89-V194 HydrophobicContact CB-CG2 3.8Å; V192-V194 HydrophobicContact CG2-CG1 4.05Å; V194-N196 PolarHBondContact O-N 3.02Å
195F85.3Confident72.3Confident151 Ų15186.4 Ų86.466%0.66245%0.448SS*.EExtended strand (participates in β ladder)trans-71129.8173.2-71.6-77.4000110.4M86 T197M86-F195 HydrophobicContact CG-CD1 4.18Å; M86-F195 HydrophobicContact CG-CE1 4.06Å; M86-F195 HydrophobicContact SD-CB 4.2Å; M86-F195 HydrophobicContact SD-CD1 3.25Å; M86-F195 WeakPolarHBondContact SD-CD1 3.43Å; M86-F195 HydrophobicContact SD-CD2 3.69Å; M86-F195 HydrophobicContact SD-CE1 3.33Å; M86-F195 WeakPolarHBondContact SD-CE1 3.43Å; M86-F195 HydrophobicContact SD-CE2 3.76Å; M86-F195 HydrophobicContact SD-CG 3.44Å; M86-F195 WeakPolarHBondContact SD-CG 3.45Å; M86-F195 HydrophobicContact SD-CZ 3.58Å; M86-F195 VanDerWaalsContact SD-CZ 3.58Å; F195-T197 PolarHBondContact O-N 3.32Å; F195-T197 VanDerWaalsContact O-N 3.17Å
196N77.1Confident69.4Low63 Ų6395.7 Ų95.734%0.33749%0.488SS..  trans-74101173.8-171.3-1.3000109.4G85 V87 V194 E198G85-N196 VanDerWaalsContact O-CB 3.26Å; G85-N196 WeakPolarHBondContact O-CB 3.4Å; G85-N196 PolarHBondContact O-N 2.84Å; V87-N196 HydrophobicContact CG1-CB 3.86Å; V87-N196 HydrophobicContact CG2-CB 4.02Å; V194-N196 PolarHBondContact O-N 3.02Å; N196-E198 VanDerWaalsContact C-N 3.29Å; N196-E198 PolarHBondContact O-N 2.99Å; N196-E198 WeakPolarHBondContact OD1-CB 2.94Å; N196-E198 PolarHBondContact OD1-N 3.07Å
197T66.5Low66.9Low122 Ų122102.8 Ų102.875%0.74852%0.522SS*.  trans-84.32.5179.949.30000113.6F195 N199F195-T197 PolarHBondContact O-N 3.32Å; F195-T197 VanDerWaalsContact O-N 3.17Å; T197-N199 PolarHBondContact O-N 3.13Å; T197-N199 VanDerWaalsContact O-N 3.13Å
198E60Low64.3Low170 Ų170111.6 Ų111.679%0.79456%0.56SS**THydrogen-bonded Turntrans-76.65-171.4-64.6-172.616600115.5N196N196-E198 VanDerWaalsContact C-N 3.29Å; N196-E198 PolarHBondContact O-N 2.99Å; N196-E198 WeakPolarHBondContact OD1-CB 2.94Å; N196-E198 PolarHBondContact OD1-N 3.07Å
199N44.7Very low61.6Low140 Ų140116.7 Ų116.775%0.74960%0.596SS**THydrogen-bonded Turntrans-117.314.5-178.6-74.9-35.2000116.1T197T197-N199 PolarHBondContact O-N 3.13Å; T197-N199 VanDerWaalsContact O-N 3.13Å
200H44.9Very low59.2Low181 Ų181121.9 Ų121.984%0.83863%0.632SS**SBendtrans-121.86.3-174.2-98.8-73000118.3
201E37.6Very low56.3Low198 Ų198127.7 Ų127.793%0.92567%0.67SS**  trans-116.391.9171-72.1-173.9167.500111.2
202S34.6Very low53.7Low112 Ų112137.2 Ų137.278%0.78371%0.71SS**  trans-125.4131.4159.7-71.10000108.9K204S202-K204 PolarHBondContact O-N 3.44Å
203P37.5Very low51.2Low135 Ų135142.9 Ų142.988%0.87774%0.739SS**  trans-79.9118.7-160.330-33.7000113.1
204K41.4Very low49Very low194 Ų194147.1 Ų147.184%0.84375%0.754SS**  trans-99.3125.3158.4-76.9-176.5-179.2-179.10105.4S202S202-K204 PolarHBondContact O-N 3.44Å
205Q44.7Very low46.9Very low165 Ų165153 Ų15377%0.77178%0.775SS**  cis-159.3140.831.9-96.8158.8-50.700110.3
206K36Very low44.8Very low215 Ų215154.3 Ų154.394%0.93578%0.781SS**  trans-83.2119.3151.8-94.9177.1172.9173.50107.8
207E43.2Very low43.3Very low161 Ų161156 Ų15675%0.75280%0.798SS**  trans-154.992.1156.4-150.5159.9-165.100107.8
208K42.2Very low42.3Very low186 Ų186157.2 Ų157.281%0.80980%0.795SS**  78.1117.496.6-103-178.3178.5178.10114.1
209S41.4Very low41.6Very low108 Ų108155 Ų15576%0.75579%0.793SS**  trans65.1126.6140.261.90000117.2
210S45.4Very low41.8Very low110 Ų110156 Ų15677%0.76979%0.793SS**  cis-170.1166.227.3-62.90000109.5
211P36.7Very low41.8Very low124 Ų124154 Ų15481%0.80579%0.788SS**  trans-94.2144.9177.135.6-28.6000112.6
212F39.9Very low42.2Very low218 Ų218148.7 Ų148.796%0.95678%0.779SS**  trans-140.9137.1164.6-139.1-94.2000111
213L39.5Very low42.9Very low146 Ų146150.7 Ų150.776%0.76478%0.78SS**  trans-120.8161.8-166.3-144.9146.6000108.5
214E43.3Very low43.6Very low146 Ų146152 Ų15268%0.68278%0.778SS**  trans83.8141.9173-57.5-158.5148.700116.2
215K43.1Very low43.9Very low167 Ų167148.7 Ų148.773%0.72677%0.769SS**  cis-167.5135.716.6-138.1165.2-170.5138.10111.7
216K40.7Very low44.1Very low179 Ų179148.1 Ų148.178%0.77877%0.772SS**  trans14.8137.1139.2-150.7-179.5-175.1-169.70123
217S45.7Very low45Very low100 Ų100147 Ų14770%0.69977%0.77SS**  trans165.1109135.4176.50000109.5
218E46.7Very low45.4Very low146 Ų146148.2 Ų148.268%0.68278%0.778SS**  56.513097.5-76171.1-161.400113
219T44.2Very low45.5Very low124 Ų124142.6 Ų142.676%0.76177%0.772SS**  cis-172.8168.635.5-8.70000111.6
220H48.5Very low45.7Very low162 Ų162143 Ų14375%0.7578%0.776SS**  trans114.590.5141-120.1-70.9000120.8
221D45.6Very low45.6Very low137 Ų137144.1 Ų144.173%0.73378%0.778SS**  39.6144.2127.9-54.8-25.7000125.8
222A46.5Very low46.1Very low88 Ų88145.9 Ų145.973%0.72778%0.78SS**  trans108.299.6140.200000115.6
223L49.1Very low46.7Very low154 Ų154147.4 Ų147.481%0.80680%0.796SS**  73.811184.2-93.2163.1000113.3
224I52.7Low47Very low161 Ų161147.5 Ų147.583%0.82680%0.798SS**  168.1142.4116.2-81.7155.8000110.3
225D47.9Very low47.2Very low125 Ų125147.5 Ų147.567%0.66880%0.804SS**  trans-68.5174.5-168.3-57-68.9000117.5
226D48.6Very low47.5Very low154 Ų154146.4 Ų146.482%0.82481%0.808SS**  trans69.3121.2149.2-66.7-25.2000118.6
227E53.4Low47.9Very low192 Ų192144.5 Ų144.590%0.89781%0.81SS**  -178142.196.6-154.3170.4146.600111.3
228M52.7Low48Very low185 Ų185147.3 Ų147.391%0.91182%0.817SS**  trans-70.8163.2177-63.4-179.9-132.200113.2
229G43.7Very low48.1Very low68 Ų68147.4 Ų147.470%0.70183%0.826SS**  trans124.792.3153.700000112.8
230S45.1Very low48.4Very low118 Ų118149.1 Ų149.183%0.82583%0.831SS**  4992.482.8-167.90000113.7
231T44.7Very low48.4Very low132 Ų132148.1 Ų148.181%0.8184%0.837SS**  trans-160.8114.4131.8-11.80000111.9
232L46.4Very low48.6Very low162 Ų162149 Ų14985%0.84885%0.846SS**  trans4.5117.6144-64.3157.1000118.5
233L52.4Low48.8Very low249 Ų249154.5 Ų154.5100%1.30486%0.856SS**  -164.40118.5-104.1163.5000110

Retrieved 233 of 233 residues in 106.5 ms (Link to these results)

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