A0A096NSF3_PAPAN Loading...

WD repeat-containing protein 82

AlphaFold DB (Q6UXN9), UniProt , Accession A0A096NSF3, Species PAPAN (Papio anubis, Olive baboon), Gene WDR82, Length 313 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
1M69.2Low92.2Very high161 Ų16162.5 Ų62.579%0.79331%0.314SS*.  0135.90-171.3172.8-15100107.6V7 M295M1-V7 HydrophobicContact CE-CG2 3.95Å; M1-M295 HydrophobicContact CB-CE 3.48Å; M1-M295 VanDerWaalsContact CB-CE 3.48Å; M1-M295 HydrophobicContact CB-SD 3.71Å; M1-M295 HydrophobicContact CG-CE 3.68Å; M1-M295 HydrophobicContact CG-SD 3.51Å; M1-M295 VanDerWaalsContact CG-SD 3.51Å; M1-M295 WeakPolarHBondContact O-CE 3.45Å; M1-M295 HydrophobicContact SD-CE 4.24Å; M1-M295 HydrophobicContact SD-SD 3.25Å
2K87.2Confident92.7Very high143 Ų14367.8 Ų67.862%0.62233%0.327SS*.  trans-86142.4177.2-176.1-179.7176.7-177.30108.7T4K2-T4 PolarHBondContact O-N 2.88Å
3L91.4Very high93Very high10 Ų1065.8 Ų65.85%0.05232%0.322CS..  trans-73.6117.8169.6-67.6169.5000108.5V7 L8 F11 T248 F253 F290 M295L3-V7 HydrophobicContact CD2-CG1 4.29Å; L3-L8 HydrophobicContact CD2-CD2 4.29Å; L3-F11 HydrophobicContact CD2-CE2 4.47Å; L3-T248 HydrophobicContact CD1-CG2 3.77Å; L3-F253 HydrophobicContact CB-CD2 4.28Å; L3-F253 HydrophobicContact CB-CE2 3.97Å; L3-F290 HydrophobicContact CD1-CE1 4.44Å; L3-F290 HydrophobicContact CD1-CE2 4.33Å; L3-F290 HydrophobicContact CD1-CZ 4.13Å; L3-F290 HydrophobicContact CD2-CE2 4.13Å; L3-F290 HydrophobicContact CD2-CZ 3.7Å; L3-M295 HydrophobicContact CD2-CE 3.74Å; L3-M295 HydrophobicContact CD2-CG 4.42Å; L3-M295 HydrophobicContact CD2-SD 4.3Å; L3-M295 HydrophobicContact CG-CE 4.07Å
4T94.5Very high93.2Very high51 Ų5165.2 Ų65.231%0.31333%0.333SS..  trans-122.2164.7173.762.70000108.6K2 S6 V7 L8K2-T4 PolarHBondContact O-N 2.88Å; T4-S6 PolarHBondContact O-N 3.29Å; T4-S6 PolarHBondContact OG1-OG 3.03Å; T4-V7 PolarHBondContact O-N 3.33Å; T4-V7 VanDerWaalsContact O-N 3.13Å; T4-V7 VanDerWaalsContact OG1-CG2 3.3Å; T4-V7 WeakPolarHBondContact OG1-CG2 3.32Å; T4-V7 PolarHBondContact OG1-N 3.03Å; T4-L8 PolarHBondContact O-N 3.22Å
5D94.9Very high93.5Very high64 Ų6468 Ų6834%0.34234%0.341SS..Hα-helixtrans-53.9-41.1175.3-68.726.1000112.6L8 R9 F253 V274D5-L8 PolarHBondContact O-N 2.83Å; D5-R9 VanDerWaalsContact O-CG 3.25Å; D5-R9 WeakPolarHBondContact O-CG 3.49Å; D5-R9 PolarHBondContact O-N 2.94Å; D5-R9 VanDerWaalsContact O-N 3.11Å; D5-F253 WeakPolarHBondContact OD1-CE1 3.15Å; D5-V274 HydrophobicContact CB-CG1 3.76Å
6S94.7Very high93.7Very high84 Ų8466.8 Ų66.859%0.58734%0.338SS*.Hα-helixtrans-64.3-45.9177.154.30000112.2T4 L8 R9 S10T4-S6 PolarHBondContact O-N 3.29Å; T4-S6 PolarHBondContact OG1-OG 3.03Å; S6-L8 VanDerWaalsContact C-N 3.35Å; S6-L8 PolarHBondContact O-N 3.14Å; S6-R9 PolarHBondContact O-N 3.2Å; S6-S10 PolarHBondContact O-N 2.8Å; S6-S10 VanDerWaalsContact O-N 3.13Å
7V95.7Very high93.9Very high15 Ų1563.2 Ų63.29%0.09132%0.32CS..Hα-helixtrans-62.5-43.1178171.30000110.5M1 L3 T4 R9 S10 F11 M295 P309M1-V7 HydrophobicContact CE-CG2 3.95Å; L3-V7 HydrophobicContact CD2-CG1 4.29Å; T4-V7 PolarHBondContact O-N 3.33Å; T4-V7 VanDerWaalsContact O-N 3.13Å; T4-V7 VanDerWaalsContact OG1-CG2 3.3Å; T4-V7 WeakPolarHBondContact OG1-CG2 3.32Å; T4-V7 PolarHBondContact OG1-N 3.03Å; V7-R9 VanDerWaalsContact C-N 3.3Å; V7-R9 PolarHBondContact O-N 3.05Å; V7-S10 PolarHBondContact O-N 3.3Å; V7-S10 PolarHBondContact O-OG 2.91Å; V7-F11 HydrophobicContact CG1-CE2 4Å; V7-F11 WeakPolarHBondContact O-CD2 3.31Å; V7-M295 HydrophobicContact CG1-SD 3.71Å; V7-P309 HydrophobicContact CG1-CB 4.27Å
8L96.4Very high94.1Very high0 Ų069.7 Ų69.70%034%0.34CS..Hα-helixtrans-63.9-34.2178-74.7165.9000113L3 T4 D5 S6 S10 F11 F253 V265 V274L3-L8 HydrophobicContact CD2-CD2 4.29Å; T4-L8 PolarHBondContact O-N 3.22Å; D5-L8 PolarHBondContact O-N 2.83Å; S6-L8 VanDerWaalsContact C-N 3.35Å; S6-L8 PolarHBondContact O-N 3.14Å; L8-S10 VanDerWaalsContact C-N 3.28Å; L8-S10 PolarHBondContact O-N 2.83Å; L8-F11 HydrophobicContact CD2-CE2 4.33Å; L8-F253 HydrophobicContact CD1-CB 4.02Å; L8-F253 HydrophobicContact CD1-CD1 3.26Å; L8-F253 HydrophobicContact CD1-CD2 3.5Å; L8-F253 VanDerWaalsContact CD1-CD2 3.5Å; L8-F253 HydrophobicContact CD1-CE1 3.42Å; L8-F253 VanDerWaalsContact CD1-CE1 3.42Å; L8-F253 HydrophobicContact CD1-CE2 3.65Å; L8-F253 HydrophobicContact CD1-CG 3.3Å; L8-F253 HydrophobicContact CD1-CZ 3.61Å; L8-V265 HydrophobicContact CD1-CG1 3.99Å; L8-V265 HydrophobicContact CD2-CG1 4.4Å; L8-V274 HydrophobicContact CB-CG1 4.17Å; L8-V274 HydrophobicContact CD1-CG1 4.35Å
9R96.4Very high94.1Very high143 Ų14370.6 Ų70.654%0.5434%0.343SS..Hα-helixtrans-71.2-23173.8-70.8170-177.7-146.31.7113.2D5 S6 V7 F11 R12 V274 A275D5-R9 VanDerWaalsContact O-CG 3.25Å; D5-R9 WeakPolarHBondContact O-CG 3.49Å; D5-R9 PolarHBondContact O-N 2.94Å; D5-R9 VanDerWaalsContact O-N 3.11Å; S6-R9 PolarHBondContact O-N 3.2Å; V7-R9 VanDerWaalsContact C-N 3.3Å; V7-R9 PolarHBondContact O-N 3.05Å; R9-F11 VanDerWaalsContact C-N 3.35Å; R9-R12 PolarHBondContact O-NH1 2.81Å; R9-V274 VanDerWaalsContact CZ-O 3.31Å; R9-V274 PolarHBondContact NE-O 2.93Å; R9-V274 PolarHBondContact NH2-O 2.85Å; R9-A275 HydrophobicContact CG-CB 3.97Å
10S96.1Very high94.2Very high15 Ų1567.6 Ų67.611%0.10533%0.329CS..Hα-helixtrans-81.3-13.8-177.993.70000113.1S6 V7 L8 R12 P309 T310S6-S10 PolarHBondContact O-N 2.8Å; S6-S10 VanDerWaalsContact O-N 3.13Å; V7-S10 PolarHBondContact O-N 3.3Å; V7-S10 PolarHBondContact O-OG 2.91Å; L8-S10 VanDerWaalsContact C-N 3.28Å; L8-S10 PolarHBondContact O-N 2.83Å; S10-R12 PolarHBondContact O-N 2.82Å; S10-R12 PolarHBondContact O-NH1 2.87Å; S10-P309 WeakPolarHBondContact OG-CA 3.38Å; S10-P309 WeakPolarHBondContact OG-CB 3.11Å; S10-T310 WeakPolarHBondContact CB-OG1 3.41Å; S10-T310 WeakPolarHBondContact O-CG2 3.46Å; S10-T310 PolarHBondContact O-N 2.69Å; S10-T310 PolarHBondContact O-OG1 3.16Å; S10-T310 VanDerWaalsContact O-OG1 3.12Å; S10-T310 PolarHBondContact OG-N 2.92Å; S10-T310 PolarHBondContact OG-O 3.35Å
11F97.8Very high94.3Very high1 Ų169 Ų690%0.00435%0.345CS..EExtended strand (participates in β ladder)trans-59.4133.5-179.7-83.5-96.5000113.7L3 V7 L8 R9 L277 F290 M295 F297 W307 L308 P309L3-F11 HydrophobicContact CD2-CE2 4.47Å; V7-F11 HydrophobicContact CG1-CE2 4Å; V7-F11 WeakPolarHBondContact O-CD2 3.31Å; L8-F11 HydrophobicContact CD2-CE2 4.33Å; R9-F11 VanDerWaalsContact C-N 3.35Å; F11-L277 HydrophobicContact CB-CD1 3.89Å; F11-F290 HydrophobicContact CE1-CE2 4.45Å; F11-F290 HydrophobicContact CE1-CZ 4.31Å; F11-F290 HydrophobicContact CE2-CZ 4.5Å; F11-F290 AromaticContact CZ-CE2 3.98Å; F11-F290 HydrophobicContact CZ-CE2 3.98Å; F11-F290 AromaticContact CZ-CZ 3.71Å; F11-F290 HydrophobicContact CZ-CZ 3.71Å; F11-M295 HydrophobicContact CZ-CG 3.92Å; F11-F297 HydrophobicContact CB-CE1 3.81Å; F11-F297 HydrophobicContact CB-CZ 4.45Å; F11-F297 AromaticContact CD1-CD1 3.51Å; F11-F297 HydrophobicContact CD1-CD1 3.51Å; F11-F297 AromaticContact CD1-CE1 3.31Å; F11-F297 HydrophobicContact CD1-CE1 3.31Å; F11-F297 HydrophobicContact CD1-CZ 4.43Å; F11-F297 HydrophobicContact CD2-CE1 4.37Å; F11-F297 AromaticContact CE1-CD1 3.62Å; F11-F297 HydrophobicContact CE1-CD1 3.62Å; F11-F297 AromaticContact CE1-CE1 3.93Å; F11-F297 HydrophobicContact CE1-CE1 3.93Å; F11-F297 HydrophobicContact CG-CD1 4.14Å; F11-F297 AromaticContact CG-CE1 3.58Å; F11-F297 HydrophobicContact CG-CE1 3.58Å; F11-F297 HydrophobicContact CZ-CD1 4.34Å; F11-W307 HydrophobicContact CB-CE3 4.4Å; F11-W307 HydrophobicContact CD1-CB 3.94Å; F11-L308 CarbonylContact C-O 3.58Å; F11-L308 VanDerWaalsContact CA-O 3.32Å; F11-L308 WeakPolarHBondContact CA-O 3.41Å; F11-L308 VanDerWaalsContact CD1-C 3.43Å; F11-P309 HydrophobicContact CD2-CB 4.23Å; F11-P309 HydrophobicContact CE1-CB 4.46Å; F11-P309 VanDerWaalsContact CE1-CD 3.49Å; F11-P309 HydrophobicContact CE1-CG 4.43Å; F11-P309 HydrophobicContact CE2-CB 4.01Å; F11-P309 HydrophobicContact CZ-CB 4.13Å; F11-P309 HydrophobicContact CZ-CG 4.18Å
12R97.5Very high95.6Very high126 Ų12665.1 Ų65.148%0.47533%0.328SS..EExtended strand (participates in β ladder)trans-134.4155.7173.6-61.5-64.4179-84.6-6.2110.1R9 S10 A14 W307 L308 T310R9-R12 PolarHBondContact O-NH1 2.81Å; S10-R12 PolarHBondContact O-N 2.82Å; S10-R12 PolarHBondContact O-NH1 2.87Å; R12-A14 PolarHBondContact O-N 2.81Å; R12-W307 VanDerWaalsContact C-CE3 3.42Å; R12-W307 VanDerWaalsContact O-CA 3.28Å; R12-W307 WeakPolarHBondContact O-CA 3.48Å; R12-L308 PolarHBondContact N-O 3.28Å; R12-L308 PolarHBondContact O-N 2.88Å; R12-T310 HydrophobicContact CB-CG2 4.34Å; R12-T310 HydrophobicContact CG-CG2 3.68Å
13V97.3Very high96.1Very high43 Ų4362.1 Ų62.126%0.26132%0.315SS..EExtended strand (participates in β ladder)trans-64.8117172175.70000108.8V16 G279 A305 W307V13-V16 HydrophobicContact CG1-CG2 3.5Å; V13-G279 VanDerWaalsContact CG2-CA 3.4Å; V13-A305 HydrophobicContact CG1-CB 4.31Å; V13-A305 HydrophobicContact CG2-CB 4.46Å; V13-W307 HydrophobicContact CG2-CD2 3.74Å; V13-W307 VanDerWaalsContact CG2-CE2 3.46Å; V13-W307 HydrophobicContact CG2-CE3 3.92Å; V13-W307 HydrophobicContact CG2-CH2 3.69Å; V13-W307 HydrophobicContact CG2-CZ2 3.45Å; V13-W307 VanDerWaalsContact CG2-CZ2 3.45Å; V13-W307 HydrophobicContact CG2-CZ3 3.88Å
14A96.2Very high96.4Very high57 Ų5761.7 Ų61.747%0.47131%0.313SS..EExtended strand (participates in β ladder)trans-87.5-35.8174.900000111.5R12 F306 L308R12-A14 PolarHBondContact O-N 2.81Å; A14-F306 PolarHBondContact N-O 3.12Å; A14-L308 HydrophobicContact CB-CB 4.22Å; A14-L308 HydrophobicContact CB-CD1 3.66Å; A14-L308 HydrophobicContact CB-CG 3.78Å
15K96.6Very high96.6Very high107 Ų10760 Ų6047%0.46530%0.302SS..EExtended strand (participates in β ladder)trans-150.9142.1-177.8-166.768.3172.3-177.30111.2F17 A305 F306K15-F17 HydrophobicContact CB-CE2 4.19Å; K15-F17 HydrophobicContact CB-CZ 4.17Å; K15-F17 HydrophobicContact CG-CD1 4.43Å; K15-F17 HydrophobicContact CG-CD2 4.48Å; K15-F17 HydrophobicContact CG-CE1 3.82Å; K15-F17 HydrophobicContact CG-CE2 3.87Å; K15-F17 HydrophobicContact CG-CZ 3.51Å; K15-A305 CarbonylContact O-C 3.57Å; K15-A305 WeakPolarHBondContact O-CA 3.45Å; K15-F306 PolarHBondContact N-O 3.39Å; K15-F306 PolarHBondContact O-N 3.09Å
16V97.5Very high96.7Very high48 Ų4856.9 Ų56.929%0.29129%0.285SS..EExtended strand (participates in β ladder)trans-120.1130.2170.2-177.10000108.8V13 N303 M304 A305V13-V16 HydrophobicContact CG1-CG2 3.5Å; V16-N303 HydrophobicContact CG1-CB 3.89Å; V16-M304 CarbonylContact C-O 3.47Å; V16-M304 WeakPolarHBondContact CA-O 3.44Å; V16-A305 HydrophobicContact CG2-CB 4.41Å
17F97.5Very high96.9Very high6 Ų652.9 Ų52.93%0.02626%0.257CS..EExtended strand (participates in β ladder)trans-106.9134175.8-52.4-86.9000109.9K15 E19 Y48 G53 N303 M304 F306K15-F17 HydrophobicContact CB-CE2 4.19Å; K15-F17 HydrophobicContact CB-CZ 4.17Å; K15-F17 HydrophobicContact CG-CD1 4.43Å; K15-F17 HydrophobicContact CG-CD2 4.48Å; K15-F17 HydrophobicContact CG-CE1 3.82Å; K15-F17 HydrophobicContact CG-CE2 3.87Å; K15-F17 HydrophobicContact CG-CZ 3.51Å; F17-E19 HydrophobicContact CB-CG 4.37Å; F17-Y48 HydrophobicContact CB-CD1 4.3Å; F17-Y48 HydrophobicContact CB-CE1 3.64Å; F17-Y48 AromaticContact CD1-CD1 3.91Å; F17-Y48 HydrophobicContact CD1-CD1 3.91Å; F17-Y48 HydrophobicContact CD1-CE1 4.07Å; F17-Y48 HydrophobicContact CD2-CD1 4.08Å; F17-Y48 HydrophobicContact CD2-CE1 4.15Å; F17-Y48 HydrophobicContact CE1-CD1 4.22Å; F17-Y48 HydrophobicContact CE2-CD1 4.38Å; F17-Y48 AromaticContact CG-CD1 3.83Å; F17-Y48 HydrophobicContact CG-CD1 3.83Å; F17-Y48 AromaticContact CG-CE1 3.69Å; F17-Y48 HydrophobicContact CG-CE1 3.69Å; F17-Y48 HydrophobicContact CZ-CD1 4.44Å; F17-G53 VanDerWaalsContact CE1-O 3.23Å; F17-G53 WeakPolarHBondContact CE1-O 3.41Å; F17-G53 WeakPolarHBondContact CZ-O 3.22Å; F17-N303 WeakPolarHBondContact O-CA 3.5Å; F17-N303 WeakPolarHBondContact O-CB 3.27Å; F17-M304 HydrophobicContact CB-CB 4.23Å; F17-M304 HydrophobicContact CD2-CB 4.14Å; F17-M304 HydrophobicContact CD2-CG 4.04Å; F17-M304 PolarHBondContact N-O 3.47Å; F17-M304 PolarHBondContact O-N 3.3Å; F17-F306 HydrophobicContact CD2-CE1 4.38Å; F17-F306 HydrophobicContact CD2-CZ 4.44Å; F17-F306 AromaticContact CE2-CD1 3.92Å; F17-F306 HydrophobicContact CE2-CD1 3.92Å; F17-F306 AromaticContact CE2-CD2 3.62Å; F17-F306 HydrophobicContact CE2-CD2 3.62Å; F17-F306 AromaticContact CE2-CE1 3.84Å; F17-F306 HydrophobicContact CE2-CE1 3.84Å; F17-F306 AromaticContact CE2-CE2 3.54Å; F17-F306 HydrophobicContact CE2-CE2 3.54Å; F17-F306 AromaticContact CE2-CG 3.79Å; F17-F306 HydrophobicContact CE2-CG 3.79Å; F17-F306 AromaticContact CE2-CZ 3.64Å; F17-F306 HydrophobicContact CE2-CZ 3.64Å; F17-F306 AromaticContact CZ-CD2 3.96Å; F17-F306 HydrophobicContact CZ-CD2 3.96Å; F17-F306 AromaticContact CZ-CE2 3.74Å; F17-F306 HydrophobicContact CZ-CE2 3.74Å; F17-F306 HydrophobicContact CZ-CZ 4.17Å
18R96.5Very high97Very high181 Ų18153.6 Ų53.668%0.68326%0.26SS*.  trans-118.636.9-177.6-57.7-171174.979.30.3111.3N20 N303R18-N20 PolarHBondContact O-N 3Å; R18-N303 WeakPolarHBondContact CG-OD1 3.12Å
19E94.9Very high97.1Very high86 Ų8654.1 Ų54.140%0.40226%0.263SS..  trans-71-23.7-179.4-54.6-53131.700112.1F17 V46 Y48 P55F17-E19 HydrophobicContact CB-CG 4.37Å; E19-V46 HydrophobicContact CB-CG1 4.22Å; E19-V46 HydrophobicContact CB-CG2 4.23Å; E19-V46 HydrophobicContact CG-CG1 4.21Å; E19-Y48 HydrophobicContact CG-CE1 4Å; E19-P55 HydrophobicContact CG-CB 4.09Å; E19-P55 HydrophobicContact CG-CG 4.29Å
20N96.1Very high97.1Very high11 Ų1147.6 Ų47.66%0.05924%0.239CC..  trans-95.4137.7-177.7-64.4105.5000111R18 I24 S40 D42 S44 Y48R18-N20 PolarHBondContact O-N 3Å; N20-I24 HydrophobicContact CB-CG1 4.22Å; N20-I24 WeakPolarHBondContact OD1-CD1 3.3Å; N20-S40 WeakPolarHBondContact ND2-CB 3.34Å; N20-S40 PolarHBondContact ND2-OG 2.83Å; N20-D42 WeakPolarHBondContact CA-OD2 3.42Å; N20-D42 VanDerWaalsContact CB-OD2 3.27Å; N20-D42 WeakPolarHBondContact CB-OD2 3.26Å; N20-D42 PolarHBondContact ND2-OD2 2.95Å; N20-D42 VanDerWaalsContact ND2-OD2 3.09Å; N20-S44 PolarHBondContact ND2-OG 2.85Å; N20-Y48 PolarHBondContact OD1-OH 2.96Å
21S96Very high96.9Very high96 Ų9650.6 Ų50.667%0.67126%0.258SS*.SBendtrans-90.3-20.1172.957.30000112.6D42S21-D42 PolarHBondContact N-OD2 3.03Å; S21-D42 VanDerWaalsContact OG-CB 3.29Å; S21-D42 WeakPolarHBondContact OG-CB 3.38Å
22D97Very high96.8Very high81 Ų8153.9 Ų53.943%0.43328%0.276SS..SBendtrans-126.8-174.4179.9-70.1-60.3000111.6I24 S40 D41 D42D22-I24 PolarHBondContact O-N 3.2Å; D22-S40 PolarHBondContact O-OG 2.88Å; D22-D41 HydrophobicContact CB-CB 3.89Å; D22-D42 HydrophobicContact CB-CB 4.03Å
23K97Very high96.7Very high80 Ų8047.9 Ų47.935%0.34825%0.253SS..  trans-63130.1-177.1177.9-169.1165.1-128.10111.7N25 S40 D41 T286K23-N25 PolarHBondContact NZ-OD1 3.08Å; K23-N25 PolarHBondContact O-N 2.91Å; K23-S40 VanDerWaalsContact O-CA 3.3Å; K23-S40 WeakPolarHBondContact O-CA 3.38Å; K23-S40 PolarHBondContact O-OG 3.14Å; K23-S40 VanDerWaalsContact O-OG 3.11Å; K23-D41 PolarHBondContact O-N 2.96Å; K23-T286 HydrophobicContact CD-CG2 4.2Å; K23-T286 HydrophobicContact CG-CG2 4.27Å
24I98.3Very high96.6Very high0 Ų049.9 Ų49.90%026%0.26CS..EExtended strand (participates in β ladder)trans-74118.8165-58.6172.1000108.2N20 D22 S39 T286 A300 C301 M304N20-I24 HydrophobicContact CB-CG1 4.22Å; N20-I24 WeakPolarHBondContact OD1-CD1 3.3Å; D22-I24 PolarHBondContact O-N 3.2Å; I24-S39 CarbonylContact C-O 3.57Å; I24-S39 WeakPolarHBondContact CA-O 3.38Å; I24-T286 PolarHBondContact O-OG1 2.77Å; I24-A300 HydrophobicContact CB-CB 3.92Å; I24-A300 HydrophobicContact CD1-CB 4.06Å; I24-A300 HydrophobicContact CG2-CB 3.73Å; I24-C301 WeakPolarHBondContact CA-O 3.4Å; I24-C301 VanDerWaalsContact CB-O 3.24Å; I24-C301 WeakPolarHBondContact CB-O 3.48Å; I24-C301 PolarHBondContact N-O 2.79Å; I24-M304 HydrophobicContact CD1-CB 3.96Å; I24-M304 HydrophobicContact CD1-CE 4.33Å
25N97.6Very high96.7Very high15 Ų1547.7 Ų47.78%0.0824%0.241CC..EExtended strand (participates in β ladder)trans-84.2-39.2-177.9-72.6-45.7000112K23 S39 D41 D67K23-N25 PolarHBondContact NZ-OD1 3.08Å; K23-N25 PolarHBondContact O-N 2.91Å; N25-S39 PolarHBondContact N-O 2.97Å; N25-D41 VanDerWaalsContact ND2-CG 3.32Å; N25-D41 PolarHBondContact ND2-N 3.36Å; N25-D41 PolarHBondContact ND2-OD1 2.85Å; N25-D67 VanDerWaalsContact CB-O 3.32Å; N25-D67 WeakPolarHBondContact CB-O 3.34Å
26C98Very high96.7Very high0 Ų042.6 Ų42.60%022%0.218CC..EExtended strand (participates in β ladder)trans-155.8156-174.5-151.70000110.4S38 S39 D67 L68 I69 R70C26-S38 CarbonylContact O-C 3.57Å; C26-S38 WeakPolarHBondContact O-CA 3.43Å; C26-S39 WeakPolarHBondContact CB-OG 3.5Å; C26-S39 PolarHBondContact N-O 3.25Å; C26-S39 PolarHBondContact O-N 2.79Å; C26-S39 PolarHBondContact O-OG 3.14Å; C26-D67 WeakPolarHBondContact CB-O 3.4Å; C26-L68 HydrophobicContact CB-CD2 4.4Å; C26-I69 HydrophobicContact CB-CG2 4.29Å; C26-R70 PolarHBondContact SG-NH1 2.88Å
27F98.4Very high96.8Very high0 Ų040.4 Ų40.40%021%0.205CC..EExtended strand (participates in β ladder)trans-148.7165.8165.273.7-99.5000110F29 V36 I37 C287 Q289 A298 A300 M304F27-F29 HydrophobicContact CE2-CD2 4.2Å; F27-F29 AromaticContact CE2-CE2 3.83Å; F27-F29 HydrophobicContact CE2-CE2 3.83Å; F27-V36 HydrophobicContact CB-CG2 4.18Å; F27-V36 HydrophobicContact CD2-CG2 3.46Å; F27-V36 VanDerWaalsContact CD2-CG2 3.46Å; F27-V36 HydrophobicContact CE2-CG2 4.15Å; F27-V36 HydrophobicContact CG-CG2 4.15Å; F27-I37 CarbonylContact C-O 3.52Å; F27-I37 WeakPolarHBondContact CA-O 3.32Å; F27-I37 WeakPolarHBondContact CB-O 3.48Å; F27-C287 HydrophobicContact CD1-CB 4.28Å; F27-C287 WeakPolarHBondContact CD1-SG 3.37Å; F27-C287 HydrophobicContact CE1-CB 4.19Å; F27-Q289 HydrophobicContact CE2-CB 3.7Å; F27-Q289 HydrophobicContact CE2-CG 3.84Å; F27-Q289 HydrophobicContact CZ-CB 3.95Å; F27-Q289 HydrophobicContact CZ-CG 4Å; F27-Q289 PolarHBondContact O-NE2 3.09Å; F27-Q289 VanDerWaalsContact O-NE2 3.16Å; F27-A298 HydrophobicContact CE2-CB 3.81Å; F27-A298 HydrophobicContact CZ-CB 3.72Å; F27-A298 WeakPolarHBondContact CZ-O 3.32Å; F27-A300 HydrophobicContact CD1-CB 3.87Å; F27-A300 HydrophobicContact CE1-CB 4.02Å; F27-M304 HydrophobicContact CB-CE 3.8Å; F27-M304 HydrophobicContact CD1-CE 3.74Å; F27-M304 HydrophobicContact CD1-SD 4.45Å; F27-M304 HydrophobicContact CD2-CE 4.47Å; F27-M304 HydrophobicContact CE1-CE 4.4Å; F27-M304 HydrophobicContact CG-CE 3.78Å
28D98.2Very high96.8Very high29 Ų2940.1 Ų40.116%0.15520%0.204CC..EExtended strand (participates in β ladder)trans-146.9144.8176.6-16427000110.9V36 I37 R70 Y71D28-V36 WeakPolarHBondContact O-CA 3.15Å; D28-V36 WeakPolarHBondContact O-CG2 3.19Å; D28-I37 HydrophobicContact CB-CG2 4.22Å; D28-I37 PolarHBondContact N-O 3.37Å; D28-I37 PolarHBondContact O-N 2.83Å; D28-R70 VanDerWaalsContact OD2-CA 3.3Å; D28-R70 WeakPolarHBondContact OD2-CA 3.34Å; D28-Y71 HydrophobicContact CB-CD2 4.22Å; D28-Y71 VanDerWaalsContact O-CE2 3.26Å; D28-Y71 WeakPolarHBondContact O-CE2 3.34Å; D28-Y71 PolarHBondContact OD2-N 2.81Å
29F97.8Very high96.9Very high12 Ų1231.5 Ų31.55%0.05317%0.171CC..EExtended strand (participates in β ladder)trans-85145.8172.2-78.9-78.1000110.7F27 V36 Y71 Q289 N291 P292 A298F27-F29 HydrophobicContact CE2-CD2 4.2Å; F27-F29 AromaticContact CE2-CE2 3.83Å; F27-F29 HydrophobicContact CE2-CE2 3.83Å; F29-V36 HydrophobicContact CD1-CB 3.83Å; F29-V36 HydrophobicContact CD1-CG2 4.28Å; F29-V36 HydrophobicContact CE1-CB 3.89Å; F29-V36 HydrophobicContact CE1-CG1 4.46Å; F29-V36 HydrophobicContact CE1-CG2 4.3Å; F29-V36 HydrophobicContact CG-CB 4.49Å; F29-Y71 WeakPolarHBondContact O-CD2 3.38Å; F29-Q289 HydrophobicContact CD2-CB 4.03Å; F29-Q289 HydrophobicContact CE2-CB 4.01Å; F29-Q289 WeakPolarHBondContact CE2-O 3.37Å; F29-N291 HydrophobicContact CD1-CB 4.31Å; F29-N291 WeakPolarHBondContact CD1-ND2 3.3Å; F29-N291 HydrophobicContact CE1-CB 4.02Å; F29-N291 VanDerWaalsContact CE1-ND2 3.33Å; F29-N291 WeakPolarHBondContact CE1-ND2 3.18Å; F29-N291 HydrophobicContact CE2-CB 4.4Å; F29-N291 HydrophobicContact CZ-CB 4.06Å; F29-P292 HydrophobicContact CB-CG 4.25Å; F29-A298 HydrophobicContact CE2-CB 4.08Å; F29-A298 HydrophobicContact CZ-CB 3.65Å
30S96.4Very high97.1Very high6 Ų627.4 Ų27.44%0.04215%0.152CC..  trans-64.7152.1168.458.50000110.2N32 G33 E34 T35 Y71S30-N32 WeakPolarHBondContact CB-OD1 3.49Å; S30-N32 PolarHBondContact O-N 3.36Å; S30-N32 PolarHBondContact OG-OD1 3.22Å; S30-G33 WeakPolarHBondContact O-CA 3.4Å; S30-G33 PolarHBondContact O-N 3.25Å; S30-E34 PolarHBondContact OG-N 3.35Å; S30-T35 VanDerWaalsContact CB-OG1 3.24Å; S30-T35 WeakPolarHBondContact CB-OG1 3.43Å; S30-T35 PolarHBondContact N-O 3.25Å; S30-T35 PolarHBondContact OG-N 3.43Å; S30-T35 PolarHBondContact OG-O 2.82Å; S30-T35 PolarHBondContact OG-OG1 3.04Å; S30-Y71 VanDerWaalsContact N-CD2 3.35Å; S30-Y71 VanDerWaalsContact N-CE2 3.32Å
31P93.4Very high97.2Very high78 Ų7830 Ų3051%0.50617%0.166SC..THydrogen-bonded Turntrans-57.6-27.4-178.1-28.235.3000114.8
32N94.2Very high97.3Very high69 Ų6926.6 Ų26.637%0.36914%0.14SC..THydrogen-bonded Turntrans-87.7-1.4175.368.6-3.2000113.8S30 E34 K293S30-N32 WeakPolarHBondContact CB-OD1 3.49Å; S30-N32 PolarHBondContact O-N 3.36Å; S30-N32 PolarHBondContact OG-OD1 3.22Å; N32-E34 HydrophobicContact CB-CG 4.42Å; N32-E34 PolarHBondContact ND2-OE2 3.2Å; N32-E34 PolarHBondContact O-N 3.38Å; N32-E34 PolarHBondContact OD1-N 2.76Å; N32-K293 VanDerWaalsContact O-CG 3.25Å; N32-K293 WeakPolarHBondContact O-CG 3.45Å
33G95.4Very high97.3Very high0 Ų023.7 Ų23.70%013%0.125CC..SBendtrans69.92.8178.500000115.3S30 N291 F294S30-G33 WeakPolarHBondContact O-CA 3.4Å; S30-G33 PolarHBondContact O-N 3.25Å; G33-N291 WeakPolarHBondContact CA-OD1 3.45Å; G33-N291 PolarHBondContact O-ND2 3.18Å; G33-F294 WeakPolarHBondContact O-CD2 3.5Å; G33-F294 WeakPolarHBondContact O-CE2 3.49Å
34E96.4Very high97.4Very high86 Ų8619.9 Ų19.940%0.40211%0.108SC..SBendtrans-78-23.7-175.3-65.1176.8167.600112.9S30 N32 C50 F294S30-E34 PolarHBondContact OG-N 3.35Å; N32-E34 HydrophobicContact CB-CG 4.42Å; N32-E34 PolarHBondContact ND2-OE2 3.2Å; N32-E34 PolarHBondContact O-N 3.38Å; N32-E34 PolarHBondContact OD1-N 2.76Å; E34-C50 WeakPolarHBondContact O-CB 3.24Å; E34-C50 PolarHBondContact O-N 2.61Å; E34-F294 HydrophobicContact CG-CE2 4.31Å; E34-F294 HydrophobicContact CG-CZ 4.46Å
35T97.2Very high97.4Very high11 Ų1120 Ų207%0.06711%0.109CC..EExtended strand (participates in β ladder)trans-136156.4-177.358.50000112S30 L47 Y48 K56 Y71S30-T35 VanDerWaalsContact CB-OG1 3.24Å; S30-T35 WeakPolarHBondContact CB-OG1 3.43Å; S30-T35 PolarHBondContact N-O 3.25Å; S30-T35 PolarHBondContact OG-N 3.43Å; S30-T35 PolarHBondContact OG-O 2.82Å; S30-T35 PolarHBondContact OG-OG1 3.04Å; T35-L47 HydrophobicContact CG2-CD1 4.16Å; T35-Y48 VanDerWaalsContact CA-O 3.23Å; T35-Y48 WeakPolarHBondContact CA-O 3.23Å; T35-Y48 WeakPolarHBondContact CB-O 3.18Å; T35-K56 HydrophobicContact CG2-CD 4.19Å; T35-Y71 WeakPolarHBondContact CB-OH 3.49Å; T35-Y71 PolarHBondContact OG1-OH 2.88Å
36V98Very high97.4Very high0 Ų019.3 Ų19.30%011%0.105CC..EExtended strand (participates in β ladder)trans-130.6139.7170.858.60000108.6F27 D28 F29 Y48 F306F27-V36 HydrophobicContact CB-CG2 4.18Å; F27-V36 HydrophobicContact CD2-CG2 3.46Å; F27-V36 VanDerWaalsContact CD2-CG2 3.46Å; F27-V36 HydrophobicContact CE2-CG2 4.15Å; F27-V36 HydrophobicContact CG-CG2 4.15Å; D28-V36 WeakPolarHBondContact O-CA 3.15Å; D28-V36 WeakPolarHBondContact O-CG2 3.19Å; F29-V36 HydrophobicContact CD1-CB 3.83Å; F29-V36 HydrophobicContact CD1-CG2 4.28Å; F29-V36 HydrophobicContact CE1-CB 3.89Å; F29-V36 HydrophobicContact CE1-CG1 4.46Å; F29-V36 HydrophobicContact CE1-CG2 4.3Å; F29-V36 HydrophobicContact CG-CB 4.49Å; V36-Y48 HydrophobicContact CG1-CD2 3.86Å; V36-Y48 HydrophobicContact CG1-CG 4.18Å; V36-Y48 PolarHBondContact N-O 2.97Å; V36-Y48 VanDerWaalsContact N-O 3.14Å; V36-Y48 PolarHBondContact O-N 2.77Å; V36-F306 HydrophobicContact CG1-CE1 3.63Å; V36-F306 HydrophobicContact CG1-CZ 3.38Å
37I98.4Very high97.4Very high1 Ų120 Ų201%0.00511%0.109CC..EExtended strand (participates in β ladder)trans-113.8133177.7-165.368.3000108.9F27 D28 I45 V46 L47 I69 Y71 V78 L94F27-I37 CarbonylContact C-O 3.52Å; F27-I37 WeakPolarHBondContact CA-O 3.32Å; F27-I37 WeakPolarHBondContact CB-O 3.48Å; D28-I37 HydrophobicContact CB-CG2 4.22Å; D28-I37 PolarHBondContact N-O 3.37Å; D28-I37 PolarHBondContact O-N 2.83Å; I37-I45 HydrophobicContact CD1-CG2 3.33Å; I37-I45 HydrophobicContact CG1-CG2 3.62Å; I37-V46 CarbonylContact C-O 3.57Å; I37-V46 WeakPolarHBondContact CA-O 3.43Å; I37-V46 WeakPolarHBondContact CD1-O 3.34Å; I37-L47 HydrophobicContact CD1-CB 3.81Å; I37-L47 HydrophobicContact CD1-CD1 4.23Å; I37-I69 HydrophobicContact CG1-CD1 3.6Å; I37-I69 HydrophobicContact CG1-CG1 4.36Å; I37-I69 HydrophobicContact CG2-CD1 4.19Å; I37-I69 HydrophobicContact CG2-CG1 4.03Å; I37-I69 HydrophobicContact CG2-CG2 4.26Å; I37-Y71 HydrophobicContact CB-CD2 4.47Å; I37-Y71 HydrophobicContact CB-CE2 3.69Å; I37-Y71 HydrophobicContact CG2-CD2 3.73Å; I37-Y71 HydrophobicContact CG2-CE2 3.43Å; I37-Y71 VanDerWaalsContact CG2-CE2 3.43Å; I37-Y71 HydrophobicContact CG2-CG 4.5Å; I37-V78 HydrophobicContact CG1-CG1 4.27Å; I37-V78 HydrophobicContact CG2-CG1 4.11Å; I37-L94 HydrophobicContact CD1-CD1 3.95Å; I37-L94 HydrophobicContact CD1-CD2 4.06Å; I37-L94 HydrophobicContact CG1-CD1 4.46Å
38S98.4Very high97.4Very high0 Ų020 Ų200%011%0.109CC..EExtended strand (participates in β ladder)trans-115.9156.5174.768.10000112C26 I45 V46 Y48C26-S38 CarbonylContact O-C 3.57Å; C26-S38 WeakPolarHBondContact O-CA 3.43Å; S38-I45 WeakPolarHBondContact O-CA 3.35Å; S38-V46 PolarHBondContact N-O 3.25Å; S38-V46 PolarHBondContact O-N 3.13Å; S38-V46 VanDerWaalsContact O-N 3.11Å; S38-Y48 WeakPolarHBondContact OG-CE2 3.4Å
39S98.6Very high97.3Very high0 Ų019.4 Ų19.40%011%0.105CC..EExtended strand (participates in β ladder)trans-124.6138168.848.60000110.1I24 N25 C26 D67 I69I24-S39 CarbonylContact C-O 3.57Å; I24-S39 WeakPolarHBondContact CA-O 3.38Å; N25-S39 PolarHBondContact N-O 2.97Å; C26-S39 WeakPolarHBondContact CB-OG 3.5Å; C26-S39 PolarHBondContact N-O 3.25Å; C26-S39 PolarHBondContact O-N 2.79Å; C26-S39 PolarHBondContact O-OG 3.14Å; S39-D67 PolarHBondContact OG-O 2.87Å; S39-I69 WeakPolarHBondContact OG-CG2 3.37Å
40S98.4Very high97.3Very high0 Ų020 Ų200%011%0.111CC..EExtended strand (participates in β ladder)trans-133.8156.2-174.31750000112.7N20 D22 K23 D42 D43 S44N20-S40 WeakPolarHBondContact ND2-CB 3.34Å; N20-S40 PolarHBondContact ND2-OG 2.83Å; D22-S40 PolarHBondContact O-OG 2.88Å; K23-S40 VanDerWaalsContact O-CA 3.3Å; K23-S40 WeakPolarHBondContact O-CA 3.38Å; K23-S40 PolarHBondContact O-OG 3.14Å; K23-S40 VanDerWaalsContact O-OG 3.11Å; S40-D42 WeakPolarHBondContact CB-OD1 3.49Å; S40-D42 PolarHBondContact O-N 2.99Å; S40-D42 PolarHBondContact OG-N 2.76Å; S40-D42 PolarHBondContact OG-OD1 2.88Å; S40-D42 PolarHBondContact OG-OD2 3.17Å; S40-D43 PolarHBondContact O-N 3Å; S40-D43 VanDerWaalsContact O-N 3.09Å; S40-S44 PolarHBondContact N-O 3.46Å; S40-S44 VanDerWaalsContact N-O 3.17Å
41D98Very high97.2Very high67 Ų6725.9 Ų25.936%0.35814%0.138SC..THydrogen-bonded Turntrans-61.9-15.5174.5-79.5-28.8000113D22 K23 N25 D43D22-D41 HydrophobicContact CB-CB 3.89Å; K23-D41 PolarHBondContact O-N 2.96Å; N25-D41 VanDerWaalsContact ND2-CG 3.32Å; N25-D41 PolarHBondContact ND2-N 3.36Å; N25-D41 PolarHBondContact ND2-OD1 2.85Å; D41-D43 PolarHBondContact O-N 2.86Å
42D98Very high97.2Very high24 Ų2428 Ų2813%0.12814%0.141CC..THydrogen-bonded Turntrans-79.711.3171.962.628.3000113.9N20 S21 D22 S40 S44N20-D42 WeakPolarHBondContact CA-OD2 3.42Å; N20-D42 VanDerWaalsContact CB-OD2 3.27Å; N20-D42 WeakPolarHBondContact CB-OD2 3.26Å; N20-D42 PolarHBondContact ND2-OD2 2.95Å; N20-D42 VanDerWaalsContact ND2-OD2 3.09Å; S21-D42 PolarHBondContact N-OD2 3.03Å; S21-D42 VanDerWaalsContact OG-CB 3.29Å; S21-D42 WeakPolarHBondContact OG-CB 3.38Å; D22-D42 HydrophobicContact CB-CB 4.03Å; S40-D42 WeakPolarHBondContact CB-OD1 3.49Å; S40-D42 PolarHBondContact O-N 2.99Å; S40-D42 PolarHBondContact OG-N 2.76Å; S40-D42 PolarHBondContact OG-OD1 2.88Å; S40-D42 PolarHBondContact OG-OD2 3.17Å; D42-S44 PolarHBondContact O-N 3.26Å; D42-S44 WeakPolarHBondContact OD1-CA 3.27Å; D42-S44 WeakPolarHBondContact OD1-CB 3.42Å; D42-S44 PolarHBondContact OD1-N 3.21Å; D42-S44 PolarHBondContact OD1-OG 2.88Å
43D98.2Very high97.3Very high19 Ų1925.6 Ų25.610%0.10213%0.133CC..SBendtrans67.46.3-176.8-51.8-53.4000116.2S40 D41 Y60 S61 K62 G65 K84S40-D43 PolarHBondContact O-N 3Å; S40-D43 VanDerWaalsContact O-N 3.09Å; D41-D43 PolarHBondContact O-N 2.86Å; D43-Y60 WeakPolarHBondContact O-CA 3.38Å; D43-S61 PolarHBondContact O-N 3.17Å; D43-K62 HydrophobicContact CB-CG 4.48Å; D43-G65 WeakPolarHBondContact OD1-CA 3.22Å; D43-K84 WeakPolarHBondContact OD1-CE 3.49Å; D43-K84 IonicContact OD1-NZ 2.71Å; D43-K84 PolarHBondContact OD1-NZ 3.32Å; D43-K84 IonicContact OD2-NZ 2.86Å; D43-K84 PolarHBondContact OD2-NZ 2.59Å
44S98.1Very high97.3Very high1 Ų131 Ų311%0.00716%0.156CC..EExtended strand (participates in β ladder)trans-86.8147.7-178.373.50000112.8N20 S40 D42 L59 V66N20-S44 PolarHBondContact ND2-OG 2.85Å; S40-S44 PolarHBondContact N-O 3.46Å; S40-S44 VanDerWaalsContact N-O 3.17Å; D42-S44 PolarHBondContact O-N 3.26Å; D42-S44 WeakPolarHBondContact OD1-CA 3.27Å; D42-S44 WeakPolarHBondContact OD1-CB 3.42Å; D42-S44 PolarHBondContact OD1-N 3.21Å; D42-S44 PolarHBondContact OD1-OG 2.88Å; S44-L59 CarbonylContact C-O 3.59Å; S44-L59 WeakPolarHBondContact CA-O 3.11Å; S44-V66 WeakPolarHBondContact O-CG1 3.26Å
45I98.5Very high97.3Very high3 Ų329.4 Ų29.42%0.01515%0.153CC..EExtended strand (participates in β ladder)trans-115.5114.3166-66.5169.6000106.7I37 S38 T58 L59 V66 I69 Y80 L92 L94I37-I45 HydrophobicContact CD1-CG2 3.33Å; I37-I45 HydrophobicContact CG1-CG2 3.62Å; S38-I45 WeakPolarHBondContact O-CA 3.35Å; I45-T58 WeakPolarHBondContact O-CA 3.48Å; I45-L59 HydrophobicContact CB-CB 4.25Å; I45-L59 PolarHBondContact N-O 2.86Å; I45-L59 PolarHBondContact O-N 3.42Å; I45-V66 HydrophobicContact CD1-CB 4.5Å; I45-V66 HydrophobicContact CD1-CG2 3.96Å; I45-V66 HydrophobicContact CG1-CB 4.26Å; I45-V66 HydrophobicContact CG1-CG1 4.16Å; I45-V66 HydrophobicContact CG1-CG2 3.77Å; I45-I69 HydrophobicContact CB-CD1 4.5Å; I45-I69 HydrophobicContact CD1-CD1 4.18Å; I45-I69 HydrophobicContact CG1-CD1 4.06Å; I45-I69 HydrophobicContact CG2-CD1 3.7Å; I45-Y80 HydrophobicContact CD1-CD1 3.86Å; I45-Y80 HydrophobicContact CD1-CE1 3.83Å; I45-Y80 HydrophobicContact CD1-CG 4.31Å; I45-L92 HydrophobicContact CD1-CD2 4.08Å; I45-L94 HydrophobicContact CG2-CD2 4.27Å
46V98.2Very high97.3Very high0 Ų034.6 Ų34.60%018%0.175CC..EExtended strand (participates in β ladder)trans-112.5123.2-175.9-168.70000110.5E19 I37 S38 Y48 P55 T58E19-V46 HydrophobicContact CB-CG1 4.22Å; E19-V46 HydrophobicContact CB-CG2 4.23Å; E19-V46 HydrophobicContact CG-CG1 4.21Å; I37-V46 CarbonylContact C-O 3.57Å; I37-V46 WeakPolarHBondContact CA-O 3.43Å; I37-V46 WeakPolarHBondContact CD1-O 3.34Å; S38-V46 PolarHBondContact N-O 3.25Å; S38-V46 PolarHBondContact O-N 3.13Å; S38-V46 VanDerWaalsContact O-N 3.11Å; V46-Y48 HydrophobicContact CB-CD2 4.46Å; V46-Y48 HydrophobicContact CB-CE1 4.39Å; V46-Y48 HydrophobicContact CB-CE2 3.63Å; V46-Y48 WeakPolarHBondContact CB-OH 3.34Å; V46-Y48 HydrophobicContact CG1-CD1 4.17Å; V46-Y48 HydrophobicContact CG1-CD2 4.17Å; V46-Y48 HydrophobicContact CG1-CE1 3.56Å; V46-Y48 HydrophobicContact CG1-CE2 3.6Å; V46-Y48 HydrophobicContact CG1-CG 4.45Å; V46-Y48 WeakPolarHBondContact CG1-OH 3.37Å; V46-Y48 WeakPolarHBondContact O-CD2 3.28Å; V46-Y48 WeakPolarHBondContact O-CE2 3.38Å; V46-P55 HydrophobicContact CG1-CB 4.4Å; V46-T58 HydrophobicContact CG2-CG2 4.12Å
47L97.8Very high97.1Very high15 Ų1539.2 Ų39.28%0.07919%0.192CC..EExtended strand (participates in β ladder)trans-96.2125.6174.3177.765.2000109T35 I37 K56 R57 Y71 L94T35-L47 HydrophobicContact CG2-CD1 4.16Å; I37-L47 HydrophobicContact CD1-CB 3.81Å; I37-L47 HydrophobicContact CD1-CD1 4.23Å; L47-K56 HydrophobicContact CD2-CB 4.12Å; L47-K56 HydrophobicContact CD2-CD 4.35Å; L47-K56 HydrophobicContact CG-CB 4.12Å; L47-K56 HydrophobicContact CG-CD 4.39Å; L47-K56 PolarHBondContact O-N 3.24Å; L47-R57 HydrophobicContact CB-CB 4.31Å; L47-R57 PolarHBondContact N-O 3.12Å; L47-R57 PolarHBondContact O-N 2.87Å; L47-Y71 WeakPolarHBondContact CD1-OH 3.02Å; L47-L94 HydrophobicContact CD1-CD1 4.34Å
48Y97.9Very high97.1Very high0 Ų041.5 Ų41.50%021%0.206CC..EExtended strand (participates in β ladder)trans-116.5145.6177.9-49.7-97.3000111.1F17 E19 N20 T35 V36 S38 V46 K54 P55 M304 F306F17-Y48 HydrophobicContact CB-CD1 4.3Å; F17-Y48 HydrophobicContact CB-CE1 3.64Å; F17-Y48 AromaticContact CD1-CD1 3.91Å; F17-Y48 HydrophobicContact CD1-CD1 3.91Å; F17-Y48 HydrophobicContact CD1-CE1 4.07Å; F17-Y48 HydrophobicContact CD2-CD1 4.08Å; F17-Y48 HydrophobicContact CD2-CE1 4.15Å; F17-Y48 HydrophobicContact CE1-CD1 4.22Å; F17-Y48 HydrophobicContact CE2-CD1 4.38Å; F17-Y48 AromaticContact CG-CD1 3.83Å; F17-Y48 HydrophobicContact CG-CD1 3.83Å; F17-Y48 AromaticContact CG-CE1 3.69Å; F17-Y48 HydrophobicContact CG-CE1 3.69Å; F17-Y48 HydrophobicContact CZ-CD1 4.44Å; E19-Y48 HydrophobicContact CG-CE1 4Å; N20-Y48 PolarHBondContact OD1-OH 2.96Å; T35-Y48 VanDerWaalsContact CA-O 3.23Å; T35-Y48 WeakPolarHBondContact CA-O 3.23Å; T35-Y48 WeakPolarHBondContact CB-O 3.18Å; V36-Y48 HydrophobicContact CG1-CD2 3.86Å; V36-Y48 HydrophobicContact CG1-CG 4.18Å; V36-Y48 PolarHBondContact N-O 2.97Å; V36-Y48 VanDerWaalsContact N-O 3.14Å; V36-Y48 PolarHBondContact O-N 2.77Å; S38-Y48 WeakPolarHBondContact OG-CE2 3.4Å; V46-Y48 HydrophobicContact CB-CD2 4.46Å; V46-Y48 HydrophobicContact CB-CE1 4.39Å; V46-Y48 HydrophobicContact CB-CE2 3.63Å; V46-Y48 WeakPolarHBondContact CB-OH 3.34Å; V46-Y48 HydrophobicContact CG1-CD1 4.17Å; V46-Y48 HydrophobicContact CG1-CD2 4.17Å; V46-Y48 HydrophobicContact CG1-CE1 3.56Å; V46-Y48 HydrophobicContact CG1-CE2 3.6Å; V46-Y48 HydrophobicContact CG1-CG 4.45Å; V46-Y48 WeakPolarHBondContact CG1-OH 3.37Å; V46-Y48 WeakPolarHBondContact O-CD2 3.28Å; V46-Y48 WeakPolarHBondContact O-CE2 3.38Å; Y48-K54 WeakPolarHBondContact CA-O 3.45Å; Y48-P55 HydrophobicContact CD1-CB 4.16Å; Y48-P55 HydrophobicContact CE1-CB 4.39Å; Y48-M304 HydrophobicContact CE2-CE 4.45Å; Y48-M304 HydrophobicContact CE2-CG 4.33Å; Y48-F306 HydrophobicContact CG-CZ 4.28Å
49D97Very high97Very high15 Ų1542 Ų428%0.0821%0.209CC..EExtended strand (participates in β ladder)trans-88120.1170.1-160.1-69.5000109.7Q51 E52 G53 K54 K56D49-Q51 PolarHBondContact OD1-N 2.84Å; D49-E52 HydrophobicContact CB-CB 4.12Å; D49-E52 PolarHBondContact OD1-N 2.85Å; D49-G53 WeakPolarHBondContact O-CA 3.23Å; D49-G53 PolarHBondContact O-N 2.96Å; D49-K54 PolarHBondContact N-O 3.2Å; D49-K54 PolarHBondContact O-N 2.93Å; D49-K56 HydrophobicContact CB-CD 3.76Å; D49-K56 HydrophobicContact CB-CG 3.69Å; D49-K56 WeakPolarHBondContact OD2-CE 3.28Å; D49-K56 IonicContact OD2-NZ 3.12Å; D49-K56 PolarHBondContact OD2-NZ 2.59Å
50C96.5Very high97Very high26 Ų2648 Ų4818%0.17623%0.232CC..THydrogen-bonded Turntrans-76.1-25.3-178.1-63.10000112.6E34E34-C50 WeakPolarHBondContact O-CB 3.24Å; E34-C50 PolarHBondContact O-N 2.61Å
51Q94Very high96.9Very high128 Ų12848.2 Ų48.260%0.59823%0.233SC*.THydrogen-bonded Turntrans-85.5-45.1-178.9-65.1-177.8-0.900111D49D49-Q51 PolarHBondContact OD1-N 2.84Å
52E95Very high96.9Very high124 Ų12452 Ų5258%0.57925%0.246SC*.THydrogen-bonded Turntrans-79.1-20.8177.5-67.7-162.6-157.600113.6D49 K54D49-E52 HydrophobicContact CB-CB 4.12Å; D49-E52 PolarHBondContact OD1-N 2.85Å; E52-K54 HydrophobicContact CB-CD 4.4Å; E52-K54 HydrophobicContact CB-CG 4.4Å; E52-K54 IonicContact OE2-NZ 2.77Å; E52-K54 PolarHBondContact OE2-NZ 2.77Å
53G94.7Very high96.8Very high18 Ų1856.8 Ų56.819%0.18627%0.266CS..THydrogen-bonded Turntrans6543.8-176.100000112.6F17 D49F17-G53 VanDerWaalsContact CE1-O 3.23Å; F17-G53 WeakPolarHBondContact CE1-O 3.41Å; F17-G53 WeakPolarHBondContact CZ-O 3.22Å; D49-G53 WeakPolarHBondContact O-CA 3.23Å; D49-G53 PolarHBondContact O-N 2.96Å
54K96.4Very high96.8Very high114 Ų11458.8 Ų58.850%0.49627%0.273SS..EExtended strand (participates in β ladder)trans-137.3151-178.1-65.5177.4-160.1151.10112Y48 D49 E52 K56Y48-K54 WeakPolarHBondContact CA-O 3.45Å; D49-K54 PolarHBondContact N-O 3.2Å; D49-K54 PolarHBondContact O-N 2.93Å; E52-K54 HydrophobicContact CB-CD 4.4Å; E52-K54 HydrophobicContact CB-CG 4.4Å; E52-K54 IonicContact OE2-NZ 2.77Å; E52-K54 PolarHBondContact OE2-NZ 2.77Å; K54-K56 PolarHBondContact O-N 3.14Å
55P96.8Very high96.8Very high51 Ų5158.7 Ų58.733%0.33127%0.272SS..EExtended strand (participates in β ladder)trans-66.9131.1165.630.5-33.9000109.7E19 V46 Y48E19-P55 HydrophobicContact CG-CB 4.09Å; E19-P55 HydrophobicContact CG-CG 4.29Å; V46-P55 HydrophobicContact CG1-CB 4.4Å; Y48-P55 HydrophobicContact CD1-CB 4.16Å; Y48-P55 HydrophobicContact CE1-CB 4.39Å
56K95.6Very high96.8Very high121 Ų12158.6 Ų58.653%0.52627%0.272SS..EExtended strand (participates in β ladder)trans-89.9-41.3174.6-60-17488.2143.20111.6T35 L47 D49 K54T35-K56 HydrophobicContact CG2-CD 4.19Å; L47-K56 HydrophobicContact CD2-CB 4.12Å; L47-K56 HydrophobicContact CD2-CD 4.35Å; L47-K56 HydrophobicContact CG-CB 4.12Å; L47-K56 HydrophobicContact CG-CD 4.39Å; L47-K56 PolarHBondContact O-N 3.24Å; D49-K56 HydrophobicContact CB-CD 3.76Å; D49-K56 HydrophobicContact CB-CG 3.69Å; D49-K56 WeakPolarHBondContact OD2-CE 3.28Å; D49-K56 IonicContact OD2-NZ 3.12Å; D49-K56 PolarHBondContact OD2-NZ 2.59Å; K54-K56 PolarHBondContact O-N 3.14Å
57R95.6Very high96.8Very high97 Ų9759.1 Ų59.137%0.36628%0.275SS..EExtended strand (participates in β ladder)trans-159.6144.1-172.9-164.8169.6-173.1162.3-2.3111.7L47 L59 L94 H95L47-R57 HydrophobicContact CB-CB 4.31Å; L47-R57 PolarHBondContact N-O 3.12Å; L47-R57 PolarHBondContact O-N 2.87Å; R57-L59 HydrophobicContact CG-CD2 4.16Å; R57-L59 HydrophobicContact CG-CG 4.43Å; R57-L94 PolarHBondContact NH1-O 3.48Å; R57-H95 PolarHBondContact NH1-O 2.89Å
58T97Very high96.8Very high48 Ų4859.4 Ų59.429%0.29428%0.276SS..EExtended strand (participates in β ladder)trans-119.9126.4169.5-55.80000109I45 V46 Y60I45-T58 WeakPolarHBondContact O-CA 3.48Å; V46-T58 HydrophobicContact CG2-CG2 4.12Å; T58-Y60 HydrophobicContact CG2-CD2 4.43Å; T58-Y60 HydrophobicContact CG2-CE1 4.37Å; T58-Y60 HydrophobicContact CG2-CE2 3.75Å
59L97.4Very high96.9Very high12 Ų1259.4 Ų59.46%0.06328%0.276CS..EExtended strand (participates in β ladder)trans-112.5160.5172.8-57.3177.6000108.7S44 I45 R57 L92 L94 N97S44-L59 CarbonylContact C-O 3.59Å; S44-L59 WeakPolarHBondContact CA-O 3.11Å; I45-L59 HydrophobicContact CB-CB 4.25Å; I45-L59 PolarHBondContact N-O 2.86Å; I45-L59 PolarHBondContact O-N 3.42Å; R57-L59 HydrophobicContact CG-CD2 4.16Å; R57-L59 HydrophobicContact CG-CG 4.43Å; L59-L92 HydrophobicContact CD1-CD2 3.92Å; L59-L94 HydrophobicContact CD1-CD2 3.73Å; L59-N97 HydrophobicContact CD2-CB 4.05Å
60Y97.5Very high97Very high126 Ų12660.1 Ų60.149%0.49428%0.278SS..EExtended strand (participates in β ladder)trans-133136.6179.5-67.6-86000111.6D43 T58D43-Y60 WeakPolarHBondContact O-CA 3.38Å; T58-Y60 HydrophobicContact CG2-CD2 4.43Å; T58-Y60 HydrophobicContact CG2-CE1 4.37Å; T58-Y60 HydrophobicContact CG2-CE2 3.75Å
61S97.1Very high97.1Very high3 Ų359.4 Ų59.42%0.02127%0.272CS..  trans-111.648.8170-166.10000111.4D43 K63 Y64 G65 Y80D43-S61 PolarHBondContact O-N 3.17Å; S61-K63 PolarHBondContact O-N 2.88Å; S61-Y64 PolarHBondContact O-N 2.87Å; S61-G65 WeakPolarHBondContact O-CA 3.32Å; S61-G65 PolarHBondContact O-N 3.44Å; S61-G65 PolarHBondContact OG-O 3.18Å; S61-Y80 WeakPolarHBondContact CB-OH 3.16Å; S61-Y80 PolarHBondContact OG-OH 3.2Å
62K97Very high97.2Very high146 Ų14653.5 Ų53.564%0.63524%0.244SC*.THydrogen-bonded Turntrans-50.7-37.4-170.1-58.3-167175.9-173.80115.1D43D43-K62 HydrophobicContact CB-CG 4.48Å
63K97.6Very high97.2Very high125 Ų12551.3 Ų51.354%0.54323%0.234SC..THydrogen-bonded Turntrans-73-39.6-177.8-178.2174-179.7-1660112.6S61 I85S61-K63 PolarHBondContact O-N 2.88Å; K63-I85 HydrophobicContact CD-CD1 4.28Å; K63-I85 HydrophobicContact CG-CD1 3.5Å; K63-I85 VanDerWaalsContact CG-CD1 3.5Å; K63-I85 WeakPolarHBondContact O-CD1 3.49Å; K63-I85 VanDerWaalsContact O-CG1 3.3Å; K63-I85 WeakPolarHBondContact O-CG1 3.25Å
64Y97.8Very high97.1Very high61 Ų6152.5 Ų52.524%0.23924%0.241CC..THydrogen-bonded Turntrans-112.6-10.8-170.4-59.4-73.2000113.7S61 S82 N83 K84 I85 D86 R90S61-Y64 PolarHBondContact O-N 2.87Å; Y64-S82 WeakPolarHBondContact CB-OG 3.17Å; Y64-S82 VanDerWaalsContact O-CB 3.27Å; Y64-S82 WeakPolarHBondContact O-CB 3.49Å; Y64-N83 PolarHBondContact O-N 2.88Å; Y64-N83 VanDerWaalsContact O-N 3.15Å; Y64-K84 PolarHBondContact O-N 2.82Å; Y64-K84 VanDerWaalsContact O-N 3.11Å; Y64-I85 HydrophobicContact CD1-CB 3.95Å; Y64-I85 HydrophobicContact CD1-CD1 4.46Å; Y64-I85 HydrophobicContact CD1-CG2 4.38Å; Y64-I85 HydrophobicContact CE1-CB 4.25Å; Y64-I85 HydrophobicContact CE1-CD1 4.4Å; Y64-I85 HydrophobicContact CE1-CG2 4.21Å; Y64-D86 WeakPolarHBondContact CD1-OD1 3.39Å; Y64-R90 VanDerWaalsContact CG-NH2 3.32Å
65G98.1Very high96.7Very high0 Ų051.2 Ų51.20%025%0.252CS..  trans66.7178.2-173.900000113.2D43 S61 Y80 N83D43-G65 WeakPolarHBondContact OD1-CA 3.22Å; S61-G65 WeakPolarHBondContact O-CA 3.32Å; S61-G65 PolarHBondContact O-N 3.44Å; S61-G65 PolarHBondContact OG-O 3.18Å; G65-Y80 WeakPolarHBondContact O-CE2 3.34Å; G65-N83 VanDerWaalsContact CA-OD1 3.27Å; G65-N83 WeakPolarHBondContact CA-OD1 3.17Å
66V98.6Very high96.5Very high0 Ų052.3 Ų52.30%026%0.255CS..  trans-147.3133.2178.662.30000108.7S44 I45 Y80 S81 N83S44-V66 WeakPolarHBondContact O-CG1 3.26Å; I45-V66 HydrophobicContact CD1-CB 4.5Å; I45-V66 HydrophobicContact CD1-CG2 3.96Å; I45-V66 HydrophobicContact CG1-CB 4.26Å; I45-V66 HydrophobicContact CG1-CG1 4.16Å; I45-V66 HydrophobicContact CG1-CG2 3.77Å; V66-Y80 HydrophobicContact CB-CD2 4.05Å; V66-Y80 HydrophobicContact CB-CE2 4.23Å; V66-Y80 HydrophobicContact CG2-CD2 3.57Å; V66-Y80 HydrophobicContact CG2-CE2 4.18Å; V66-Y80 HydrophobicContact CG2-CG 3.87Å; V66-S81 WeakPolarHBondContact CA-O 3.33Å; V66-N83 PolarHBondContact N-OD1 2.88Å
67D98.1Very high96.6Very high11 Ų1147 Ų476%0.05923%0.233CC..  trans-126.2-73.1-177.8-169.227.2000111.9N25 C26 S39 S81 N83 R109N25-D67 VanDerWaalsContact CB-O 3.32Å; N25-D67 WeakPolarHBondContact CB-O 3.34Å; C26-D67 WeakPolarHBondContact CB-O 3.4Å; S39-D67 PolarHBondContact OG-O 2.87Å; D67-S81 PolarHBondContact N-O 2.96Å; D67-N83 HydrophobicContact CB-CB 3.89Å; D67-R109 IonicContact OD1-CZ 3.74Å; D67-R109 IonicContact OD1-NH2 3.71Å; D67-R109 PolarHBondContact OD1-NH2 3.35Å; D67-R109 IonicContact OD2-CZ 3.52Å; D67-R109 IonicContact OD2-NE 3.99Å; D67-R109 PolarHBondContact OD2-NE 3.01Å; D67-R109 IonicContact OD2-NH2 2.65Å; D67-R109 PolarHBondContact OD2-NH2 3.15Å
68L98.4Very high96.8Very high22 Ų2242.4 Ų42.412%0.11522%0.216CC..  trans-94145.5174.3-54175.6000109.7C26 Y80 S81 V110 L113C26-L68 HydrophobicContact CB-CD2 4.4Å; L68-Y80 CarbonylContact O-C 3.58Å; L68-Y80 WeakPolarHBondContact O-CA 3.41Å; L68-Y80 WeakPolarHBondContact O-CB 3.36Å; L68-S81 WeakPolarHBondContact CB-OG 3.16Å; L68-S81 PolarHBondContact N-OG 3.23Å; L68-S81 PolarHBondContact O-N 3.44Å; L68-V110 HydrophobicContact CD1-CG1 4.13Å; L68-L113 HydrophobicContact CB-CB 3.91Å; L68-L113 HydrophobicContact CB-CD2 3.99Å; L68-L113 HydrophobicContact CD1-CB 3.79Å
69I98.7Very high96.8Very high0 Ų040.1 Ų40.10%020%0.202CC..EExtended strand (participates in β ladder)trans-144.8139.6178.9-167.1158.3000111.3C26 I37 S39 I45 V78 V79C26-I69 HydrophobicContact CB-CG2 4.29Å; I37-I69 HydrophobicContact CG1-CD1 3.6Å; I37-I69 HydrophobicContact CG1-CG1 4.36Å; I37-I69 HydrophobicContact CG2-CD1 4.19Å; I37-I69 HydrophobicContact CG2-CG1 4.03Å; I37-I69 HydrophobicContact CG2-CG2 4.26Å; S39-I69 WeakPolarHBondContact OG-CG2 3.37Å; I45-I69 HydrophobicContact CB-CD1 4.5Å; I45-I69 HydrophobicContact CD1-CD1 4.18Å; I45-I69 HydrophobicContact CG1-CD1 4.06Å; I45-I69 HydrophobicContact CG2-CD1 3.7Å; I69-V78 HydrophobicContact CD1-CB 4.42Å; I69-V78 HydrophobicContact CD1-CG2 4.18Å; I69-V78 HydrophobicContact CG1-CB 4.18Å; I69-V78 HydrophobicContact CG1-CG2 4.42Å; I69-V79 CarbonylContact C-O 3.56Å; I69-V79 WeakPolarHBondContact CA-O 3.25Å
70R98.5Very high96.9Very high29 Ų2939.5 Ų39.511%0.10920%0.199CC..EExtended strand (participates in β ladder)trans-140.2141.6176.1-62.7-68.3175.3-109.27.4110.7C26 D28 V78 V79 L113 M115 E244C26-R70 PolarHBondContact SG-NH1 2.88Å; D28-R70 VanDerWaalsContact OD2-CA 3.3Å; D28-R70 WeakPolarHBondContact OD2-CA 3.34Å; R70-V78 CarbonylContact O-C 3.52Å; R70-V78 WeakPolarHBondContact O-CA 3.4Å; R70-V78 WeakPolarHBondContact O-CB 3.43Å; R70-V79 HydrophobicContact CB-CG2 4.06Å; R70-V79 PolarHBondContact N-O 2.93Å; R70-V79 PolarHBondContact O-N 2.9Å; R70-L113 HydrophobicContact CG-CD2 4.31Å; R70-L113 HydrophobicContact CG-CG 4.19Å; R70-L113 PolarHBondContact NE-O 3.01Å; R70-M115 HydrophobicContact CB-CG 3.92Å; R70-E244 IonicContact NH2-OE1 2.69Å
71Y98.3Very high97Very high12 Ų1233.5 Ų33.55%0.04718%0.175CC..EExtended strand (participates in β ladder)trans-67.4143165.7-85.6-78.3000110.4D28 F29 S30 T35 I37 L47 V78 L94 M115D28-Y71 HydrophobicContact CB-CD2 4.22Å; D28-Y71 VanDerWaalsContact O-CE2 3.26Å; D28-Y71 WeakPolarHBondContact O-CE2 3.34Å; D28-Y71 PolarHBondContact OD2-N 2.81Å; F29-Y71 WeakPolarHBondContact O-CD2 3.38Å; S30-Y71 VanDerWaalsContact N-CD2 3.35Å; S30-Y71 VanDerWaalsContact N-CE2 3.32Å; T35-Y71 WeakPolarHBondContact CB-OH 3.49Å; T35-Y71 PolarHBondContact OG1-OH 2.88Å; I37-Y71 HydrophobicContact CB-CD2 4.47Å; I37-Y71 HydrophobicContact CB-CE2 3.69Å; I37-Y71 HydrophobicContact CG2-CD2 3.73Å; I37-Y71 HydrophobicContact CG2-CE2 3.43Å; I37-Y71 VanDerWaalsContact CG2-CE2 3.43Å; I37-Y71 HydrophobicContact CG2-CG 4.5Å; L47-Y71 WeakPolarHBondContact CD1-OH 3.02Å; Y71-V78 HydrophobicContact CD1-CG1 3.93Å; Y71-V78 HydrophobicContact CE1-CG1 4.17Å; Y71-V78 HydrophobicContact CG-CG1 4.33Å; Y71-L94 HydrophobicContact CE1-CD1 4.08Å; Y71-M115 VanDerWaalsContact O-CG 3.26Å; Y71-M115 WeakPolarHBondContact O-CG 3.34Å
72T97.6Very high97Very high3 Ų333.4 Ų33.42%0.01817%0.174CC..  trans-92.6177.8164.992.40000110.7A74 T77 V79 Y91 M115 L136T72-A74 VanDerWaalsContact C-N 3.27Å; T72-A74 PolarHBondContact O-N 3.41Å; T72-A74 PolarHBondContact OG1-N 2.89Å; T72-A74 VanDerWaalsContact OG1-N 3.13Å; T72-T77 PolarHBondContact N-O 3Å; T72-T77 PolarHBondContact OG1-OG1 3.45Å; T72-V79 HydrophobicContact CG2-CG1 4.04Å; T72-Y91 HydrophobicContact CG2-CD2 4.02Å; T72-Y91 HydrophobicContact CG2-CE2 3.52Å; T72-M115 HydrophobicContact CG2-CE 4.43Å; T72-M115 HydrophobicContact CG2-SD 4.16Å; T72-L136 HydrophobicContact CG2-CD1 3.77Å; T72-L136 HydrophobicContact CG2-CD2 4.27Å
73H94.3Very high97Very high79 Ų7928.3 Ų28.337%0.36615%0.154SC..SBendtrans-70.2-23.5175-56.6-62.2000113.4S116 P117 D119 D120H73-S116 PolarHBondContact CE1-O 2.9Å; H73-S116 PolarHBondContact NE2-O 3.15Å; H73-P117 PolarHBondContact CE1-O 3.47Å; H73-D119 VanDerWaalsContact CD2-C 3.44Å; H73-D119 PolarHBondContact CD2-O 3.03Å; H73-D119 PolarHBondContact NE2-O 3.42Å; H73-D120 IonicContact CD2-OD1 3.96Å
74A92.3Very high97Very high42 Ų4227.7 Ų27.735%0.34715%0.151SC..SBendtrans-76.2134.8176.400000110.7T72 N76 T77T72-A74 VanDerWaalsContact C-N 3.27Å; T72-A74 PolarHBondContact O-N 3.41Å; T72-A74 PolarHBondContact OG1-N 2.89Å; T72-A74 VanDerWaalsContact OG1-N 3.13Å; A74-N76 PolarHBondContact O-N 3.1Å; A74-T77 HydrophobicContact CB-CG2 4.16Å; A74-T77 WeakPolarHBondContact CB-OG1 3.45Å; A74-T77 PolarHBondContact O-N 3.12Å; A74-T77 PolarHBondContact O-OG1 3.13Å
75A89.3Confident96.9Very high87 Ų8730 Ų3072%0.71917%0.167SC*.THydrogen-bonded Turntrans-54.1132.5-176.100000112.2T77A75-T77 WeakPolarHBondContact O-CG2 3.36Å; A75-T77 PolarHBondContact O-N 3.34Å
76N92.4Very high96.9Very high74 Ų7432.2 Ų32.240%0.39618%0.179SC..THydrogen-bonded Turntrans55.434.7176.8-59.1-44.6000114.2A74 L94 H95A74-N76 PolarHBondContact O-N 3.1Å; N76-L94 HydrophobicContact CB-CB 4.41Å; N76-L94 VanDerWaalsContact O-CB 3.27Å; N76-L94 WeakPolarHBondContact O-CB 3.19Å; N76-L94 PolarHBondContact O-N 3.12Å; N76-H95 HydrophobicContact CB-CB 4.4Å
77T97.6Very high96.8Very high10 Ų1033.9 Ų33.96%0.06119%0.187CC..EExtended strand (participates in β ladder)trans-126.1148.3174.669.40000111.7T72 A74 A75 Y91 L92 I100T72-T77 PolarHBondContact N-O 3Å; T72-T77 PolarHBondContact OG1-OG1 3.45Å; A74-T77 HydrophobicContact CB-CG2 4.16Å; A74-T77 WeakPolarHBondContact CB-OG1 3.45Å; A74-T77 PolarHBondContact O-N 3.12Å; A74-T77 PolarHBondContact O-OG1 3.13Å; A75-T77 WeakPolarHBondContact O-CG2 3.36Å; A75-T77 PolarHBondContact O-N 3.34Å; T77-Y91 HydrophobicContact CG2-CE2 4.3Å; T77-Y91 PolarHBondContact OG1-OH 3.16Å; T77-L92 VanDerWaalsContact CA-O 3.29Å; T77-L92 WeakPolarHBondContact CA-O 3.42Å; T77-I100 HydrophobicContact CG2-CD1 3.93Å
78V98.6Very high96.8Very high0 Ų034 Ų340%019%0.189CC..EExtended strand (participates in β ladder)trans-139.5150-175.5-62.30000111.4I37 I69 R70 Y71 Y91 L92 L94I37-V78 HydrophobicContact CG1-CG1 4.27Å; I37-V78 HydrophobicContact CG2-CG1 4.11Å; I69-V78 HydrophobicContact CD1-CB 4.42Å; I69-V78 HydrophobicContact CD1-CG2 4.18Å; I69-V78 HydrophobicContact CG1-CB 4.18Å; I69-V78 HydrophobicContact CG1-CG2 4.42Å; R70-V78 CarbonylContact O-C 3.52Å; R70-V78 WeakPolarHBondContact O-CA 3.4Å; R70-V78 WeakPolarHBondContact O-CB 3.43Å; Y71-V78 HydrophobicContact CD1-CG1 3.93Å; Y71-V78 HydrophobicContact CE1-CG1 4.17Å; Y71-V78 HydrophobicContact CG-CG1 4.33Å; V78-Y91 WeakPolarHBondContact O-CA 3.47Å; V78-Y91 WeakPolarHBondContact O-CD2 3.45Å; V78-L92 HydrophobicContact CG2-CB 4.04Å; V78-L92 HydrophobicContact CG2-CD2 4.39Å; V78-L92 PolarHBondContact N-O 2.85Å; V78-L92 PolarHBondContact O-N 2.98Å; V78-L94 HydrophobicContact CG1-CD1 3.77Å; V78-L94 HydrophobicContact CG1-CD2 4.32Å; V78-L94 HydrophobicContact CG1-CG 4.13Å; V78-L94 HydrophobicContact CG2-CD2 3.78Å; V78-L94 HydrophobicContact CG2-CG 4.2Å
79V98.7Very high96.9Very high0 Ų033 Ų330%018%0.183CC..EExtended strand (participates in β ladder)trans-103.7139.8161-68.90000109.8I69 R70 T72 I89 R90 Y91 F103 L113 M115 F122 L136I69-V79 CarbonylContact C-O 3.56Å; I69-V79 WeakPolarHBondContact CA-O 3.25Å; R70-V79 HydrophobicContact CB-CG2 4.06Å; R70-V79 PolarHBondContact N-O 2.93Å; R70-V79 PolarHBondContact O-N 2.9Å; T72-V79 HydrophobicContact CG2-CG1 4.04Å; V79-I89 HydrophobicContact CB-CG2 4.25Å; V79-R90 CarbonylContact C-O 3.52Å; V79-R90 VanDerWaalsContact CA-O 3.28Å; V79-R90 WeakPolarHBondContact CA-O 3.42Å; V79-Y91 HydrophobicContact CG1-CD2 3.98Å; V79-Y91 HydrophobicContact CG1-CG 4.37Å; V79-F103 HydrophobicContact CG1-CE2 4.28Å; V79-L113 HydrophobicContact CG2-CD2 4.25Å; V79-M115 HydrophobicContact CG2-CG 4.18Å; V79-M115 HydrophobicContact CG2-SD 3.71Å; V79-F122 HydrophobicContact CG1-CE1 4.39Å; V79-L136 HydrophobicContact CG1-CD2 3.51Å
80Y98.7Very high96.9Very high0 Ų033.5 Ų33.50%019%0.185CC..EExtended strand (participates in β ladder)trans-143153.6175.375.6-98.6000112I45 S61 G65 V66 L68 I89 R90 L92 Y99I45-Y80 HydrophobicContact CD1-CD1 3.86Å; I45-Y80 HydrophobicContact CD1-CE1 3.83Å; I45-Y80 HydrophobicContact CD1-CG 4.31Å; S61-Y80 WeakPolarHBondContact CB-OH 3.16Å; S61-Y80 PolarHBondContact OG-OH 3.2Å; G65-Y80 WeakPolarHBondContact O-CE2 3.34Å; V66-Y80 HydrophobicContact CB-CD2 4.05Å; V66-Y80 HydrophobicContact CB-CE2 4.23Å; V66-Y80 HydrophobicContact CG2-CD2 3.57Å; V66-Y80 HydrophobicContact CG2-CE2 4.18Å; V66-Y80 HydrophobicContact CG2-CG 3.87Å; L68-Y80 CarbonylContact O-C 3.58Å; L68-Y80 WeakPolarHBondContact O-CA 3.41Å; L68-Y80 WeakPolarHBondContact O-CB 3.36Å; Y80-I89 CarbonylContact O-C 3.58Å; Y80-I89 WeakPolarHBondContact O-CA 3.48Å; Y80-I89 WeakPolarHBondContact O-CG2 3.21Å; Y80-R90 HydrophobicContact CD1-CB 4.13Å; Y80-R90 HydrophobicContact CD2-CB 4.5Å; Y80-R90 HydrophobicContact CE1-CB 3.73Å; Y80-R90 HydrophobicContact CE2-CB 4.13Å; Y80-R90 HydrophobicContact CE2-CG 4.2Å; Y80-R90 PolarHBondContact N-O 3.18Å; Y80-R90 PolarHBondContact O-N 3.31Å; Y80-R90 WeakPolarHBondContact OH-CD 3.39Å; Y80-L92 HydrophobicContact CE1-CB 4.3Å; Y80-L92 HydrophobicContact CE1-CD2 4.1Å; Y80-Y99 HydrophobicContact CE1-CE1 4.01Å; Y80-Y99 WeakPolarHBondContact OH-CE1 3.4Å; Y80-Y99 PolarHBondContact OH-OH 3.21Å
81S98.7Very high96.9Very high0 Ų033.1 Ų33.10%018%0.184CC..EExtended strand (participates in β ladder)trans-93.4135.3175.161.90000111.8V66 D67 L68V66-S81 WeakPolarHBondContact CA-O 3.33Å; D67-S81 PolarHBondContact N-O 2.96Å; L68-S81 WeakPolarHBondContact CB-OG 3.16Å; L68-S81 PolarHBondContact N-OG 3.23Å; L68-S81 PolarHBondContact O-N 3.44Å
82S98.5Very high96.9Very high0 Ų032.7 Ų32.70%018%0.182CC..  trans-76.2153.2166.7-70.90000111.5Y64 D86 T88 R90Y64-S82 WeakPolarHBondContact CB-OG 3.17Å; Y64-S82 VanDerWaalsContact O-CB 3.27Å; Y64-S82 WeakPolarHBondContact O-CB 3.49Å; S82-D86 CarbonylContact C-O 3.54Å; S82-D86 WeakPolarHBondContact CB-O 3.26Å; S82-T88 WeakPolarHBondContact CB-O 3.49Å; S82-T88 PolarHBondContact N-O 3.32Å; S82-T88 VanDerWaalsContact N-O 3.07Å; S82-T88 PolarHBondContact OG-O 3Å; S82-R90 WeakPolarHBondContact OG-CD 3.38Å; S82-R90 PolarHBondContact OG-NE 2.84Å
83N96.9Very high96.8Very high40 Ų4033 Ų3321%0.21418%0.184CC..  trans-142.513.8-176.465-15.9000113.7Y64 G65 V66 D67Y64-N83 PolarHBondContact O-N 2.88Å; Y64-N83 VanDerWaalsContact O-N 3.15Å; G65-N83 VanDerWaalsContact CA-OD1 3.27Å; G65-N83 WeakPolarHBondContact CA-OD1 3.17Å; V66-N83 PolarHBondContact N-OD1 2.88Å; D67-N83 HydrophobicContact CB-CB 3.89Å
84K96.8Very high96.9Very high111 Ų11129.4 Ų29.448%0.48317%0.168SC..SBendtrans-112.4-96.2175.9-66.2-176.2168.8-178.80112.2D43 Y64D43-K84 WeakPolarHBondContact OD1-CE 3.49Å; D43-K84 IonicContact OD1-NZ 2.71Å; D43-K84 PolarHBondContact OD1-NZ 3.32Å; D43-K84 IonicContact OD2-NZ 2.86Å; D43-K84 PolarHBondContact OD2-NZ 2.59Å; Y64-K84 PolarHBondContact O-N 2.82Å; Y64-K84 VanDerWaalsContact O-N 3.11Å
85I96.1Very high96.9Very high111 Ų11133.2 Ų33.257%0.56918%0.179SC*.SBendtrans-68.9-36.1-171.9-67.2178.7000112K63 Y64K63-I85 HydrophobicContact CD-CD1 4.28Å; K63-I85 HydrophobicContact CG-CD1 3.5Å; K63-I85 VanDerWaalsContact CG-CD1 3.5Å; K63-I85 WeakPolarHBondContact O-CD1 3.49Å; K63-I85 VanDerWaalsContact O-CG1 3.3Å; K63-I85 WeakPolarHBondContact O-CG1 3.25Å; Y64-I85 HydrophobicContact CD1-CB 3.95Å; Y64-I85 HydrophobicContact CD1-CD1 4.46Å; Y64-I85 HydrophobicContact CD1-CG2 4.38Å; Y64-I85 HydrophobicContact CE1-CB 4.25Å; Y64-I85 HydrophobicContact CE1-CD1 4.4Å; Y64-I85 HydrophobicContact CE1-CG2 4.21Å
86D97Very high97.1Very high46 Ų4633.1 Ų33.125%0.24617%0.166CC..  trans-144.9167178.567.1-1.8000111.2Y64 S82 T88 R90Y64-D86 WeakPolarHBondContact CD1-OD1 3.39Å; S82-D86 CarbonylContact C-O 3.54Å; S82-D86 WeakPolarHBondContact CB-O 3.26Å; D86-T88 VanDerWaalsContact C-N 3.34Å; D86-T88 VanDerWaalsContact CG-OG1 3.26Å; D86-T88 WeakPolarHBondContact OD2-CB 3.18Å; D86-T88 PolarHBondContact OD2-OG1 3.12Å; D86-R90 IonicContact OD1-CZ 2.81Å; D86-R90 IonicContact OD1-NH2 3.91Å; D86-R90 PolarHBondContact OD1-NH2 3.11Å; D86-R90 IonicContact OD2-NH2 3.58Å; D86-R90 PolarHBondContact OD2-NH2 2.81Å; D86-R90 VanDerWaalsContact OD2-NH2 3.12Å
87D97.7Very high97.2Very high34 Ų3433.3 Ų33.318%0.18217%0.167CC..  trans-99.620.3179.2-53.4-69.8000112.2H106 K108 R109 V110D87-H106 HydrophobicContact CB-CB 4.12Å; D87-K108 VanDerWaalsContact CB-O 3.31Å; D87-K108 WeakPolarHBondContact CB-O 3.43Å; D87-K108 VanDerWaalsContact CG-CA 3.5Å; D87-K108 VanDerWaalsContact CG-O 3.25Å; D87-K108 VanDerWaalsContact OD2-C 3.24Å; D87-K108 WeakPolarHBondContact OD2-CA 3.24Å; D87-K108 PolarHBondContact OD2-N 2.74Å; D87-R109 WeakPolarHBondContact OD1-CA 3.37Å; D87-R109 PolarHBondContact OD1-N 2.97Å; D87-V110 WeakPolarHBondContact O-CG2 3.37Å
88T98.5Very high97.1Very high15 Ų1539.5 Ų39.59%0.09219%0.193CC..  trans-65.8136.1-177.4-62.50000110.5S82 D86 R90S82-T88 WeakPolarHBondContact CB-O 3.49Å; S82-T88 PolarHBondContact N-O 3.32Å; S82-T88 VanDerWaalsContact N-O 3.07Å; S82-T88 PolarHBondContact OG-O 3Å; D86-T88 VanDerWaalsContact C-N 3.34Å; D86-T88 VanDerWaalsContact CG-OG1 3.26Å; D86-T88 WeakPolarHBondContact OD2-CB 3.18Å; D86-T88 PolarHBondContact OD2-OG1 3.12Å; T88-R90 HydrophobicContact CG2-CG 4.4Å
89I98.9Very high97Very high0 Ų043.2 Ų43.20%021%0.208CC..EExtended strand (participates in β ladder)trans-86.5136.4169.4-59.3166.7000108.4V79 Y80 F103 V110 L113 F122 S124V79-I89 HydrophobicContact CB-CG2 4.25Å; Y80-I89 CarbonylContact O-C 3.58Å; Y80-I89 WeakPolarHBondContact O-CA 3.48Å; Y80-I89 WeakPolarHBondContact O-CG2 3.21Å; I89-F103 HydrophobicContact CB-CB 4.22Å; I89-F103 HydrophobicContact CB-CD2 4.22Å; I89-F103 HydrophobicContact CG2-CD2 4.04Å; I89-F103 PolarHBondContact N-O 3.1Å; I89-F103 WeakPolarHBondContact O-CD2 3.22Å; I89-F103 PolarHBondContact O-N 3.42Å; I89-V110 HydrophobicContact CD1-CG1 4.3Å; I89-V110 HydrophobicContact CD1-CG2 4.28Å; I89-V110 HydrophobicContact CG1-CG2 4.08Å; I89-L113 HydrophobicContact CD1-CD1 3.98Å; I89-L113 HydrophobicContact CG2-CD1 4.34Å; I89-F122 HydrophobicContact CD1-CE2 3.95Å; I89-F122 HydrophobicContact CG2-CE2 3.94Å; I89-F122 HydrophobicContact CG2-CZ 4.1Å; I89-S124 VanDerWaalsContact CD1-CB 3.46Å; I89-S124 WeakPolarHBondContact CD1-OG 3.44Å
90R98.7Very high97Very high10 Ų1047.2 Ų47.24%0.03823%0.228CC..EExtended strand (participates in β ladder)trans-121.3132.4-171.1-55.9-174.6176.9-78.6-9.8110.2Y64 V79 Y80 S82 D86 T88 Y99 Y102Y64-R90 VanDerWaalsContact CG-NH2 3.32Å; V79-R90 CarbonylContact C-O 3.52Å; V79-R90 VanDerWaalsContact CA-O 3.28Å; V79-R90 WeakPolarHBondContact CA-O 3.42Å; Y80-R90 HydrophobicContact CD1-CB 4.13Å; Y80-R90 HydrophobicContact CD2-CB 4.5Å; Y80-R90 HydrophobicContact CE1-CB 3.73Å; Y80-R90 HydrophobicContact CE2-CB 4.13Å; Y80-R90 HydrophobicContact CE2-CG 4.2Å; Y80-R90 PolarHBondContact N-O 3.18Å; Y80-R90 PolarHBondContact O-N 3.31Å; Y80-R90 WeakPolarHBondContact OH-CD 3.39Å; S82-R90 WeakPolarHBondContact OG-CD 3.38Å; S82-R90 PolarHBondContact OG-NE 2.84Å; D86-R90 IonicContact OD1-CZ 2.81Å; D86-R90 IonicContact OD1-NH2 3.91Å; D86-R90 PolarHBondContact OD1-NH2 3.11Å; D86-R90 IonicContact OD2-NH2 3.58Å; D86-R90 PolarHBondContact OD2-NH2 2.81Å; D86-R90 VanDerWaalsContact OD2-NH2 3.12Å; T88-R90 HydrophobicContact CG2-CG 4.4Å; R90-Y99 HydrophobicContact CB-CD1 4.21Å; R90-Y99 HydrophobicContact CB-CE1 4.1Å; R90-Y102 HydrophobicContact CB-CD1 4.46Å; R90-Y102 HydrophobicContact CG-CD1 4.11Å
91Y98.6Very high96.9Very high22 Ų2250.9 Ų50.99%0.08624%0.242CC..EExtended strand (participates in β ladder)trans-100.5120.5174.2-175.2-155.4000109.9T72 T77 V78 V79 Y99 I100 R101 L136T72-Y91 HydrophobicContact CG2-CD2 4.02Å; T72-Y91 HydrophobicContact CG2-CE2 3.52Å; T77-Y91 HydrophobicContact CG2-CE2 4.3Å; T77-Y91 PolarHBondContact OG1-OH 3.16Å; V78-Y91 WeakPolarHBondContact O-CA 3.47Å; V78-Y91 WeakPolarHBondContact O-CD2 3.45Å; V79-Y91 HydrophobicContact CG1-CD2 3.98Å; V79-Y91 HydrophobicContact CG1-CG 4.37Å; Y91-Y99 CarbonylContact O-C 3.54Å; Y91-Y99 WeakPolarHBondContact O-CA 3.37Å; Y91-I100 HydrophobicContact CD1-CB 3.51Å; Y91-I100 HydrophobicContact CD1-CD1 4Å; Y91-I100 HydrophobicContact CD1-CG1 4.35Å; Y91-I100 HydrophobicContact CD1-CG2 3.5Å; Y91-I100 HydrophobicContact CD2-CD1 4.2Å; Y91-I100 HydrophobicContact CE1-CB 3.85Å; Y91-I100 HydrophobicContact CE1-CD1 3.64Å; Y91-I100 HydrophobicContact CE1-CG1 4.36Å; Y91-I100 HydrophobicContact CE1-CG2 3.52Å; Y91-I100 HydrophobicContact CE2-CD1 3.85Å; Y91-I100 HydrophobicContact CG-CB 3.99Å; Y91-I100 HydrophobicContact CG-CD1 4.23Å; Y91-I100 HydrophobicContact CG-CG2 4.46Å; Y91-I100 PolarHBondContact O-N 3.02Å; Y91-R101 WeakPolarHBondContact CB-O 3.48Å; Y91-R101 HydrophobicContact CD1-CB 4.18Å; Y91-R101 PolarHBondContact N-O 3.25Å; Y91-R101 PolarHBondContact O-N 2.64Å; Y91-L136 HydrophobicContact CD1-CD2 4.16Å; Y91-L136 HydrophobicContact CD2-CD2 4.19Å; Y91-L136 HydrophobicContact CE1-CB 4.28Å; Y91-L136 HydrophobicContact CE1-CD2 4.32Å; Y91-L136 HydrophobicContact CE2-CD2 4.36Å; Y91-L136 HydrophobicContact CG-CD2 4.13Å
92L98.3Very high96.9Very high2 Ų255.8 Ų55.81%0.0126%0.261CS..EExtended strand (participates in β ladder)trans-127.1130.1-168.617665.1000111.3I45 L59 T77 V78 Y80 L94 Y99I45-L92 HydrophobicContact CD1-CD2 4.08Å; L59-L92 HydrophobicContact CD1-CD2 3.92Å; T77-L92 VanDerWaalsContact CA-O 3.29Å; T77-L92 WeakPolarHBondContact CA-O 3.42Å; V78-L92 HydrophobicContact CG2-CB 4.04Å; V78-L92 HydrophobicContact CG2-CD2 4.39Å; V78-L92 PolarHBondContact N-O 2.85Å; V78-L92 PolarHBondContact O-N 2.98Å; Y80-L92 HydrophobicContact CE1-CB 4.3Å; Y80-L92 HydrophobicContact CE1-CD2 4.1Å; L92-L94 HydrophobicContact CD2-CD2 4.22Å; L92-Y99 HydrophobicContact CD1-CD1 4.23Å; L92-Y99 HydrophobicContact CD1-CE1 4.22Å
93S97.2Very high96.9Very high9 Ų955.8 Ų55.86%0.06326%0.261CS..EExtended strand (participates in β ladder)trans-78.4115.6161.4171.10000109H95 D96 N97 K98S93-H95 VanDerWaalsContact C-N 3.33Å; S93-D96 PolarHBondContact OG-N 2.77Å; S93-D96 VanDerWaalsContact OG-N 3.16Å; S93-D96 PolarHBondContact OG-OD2 3.45Å; S93-N97 VanDerWaalsContact O-CA 3.22Å; S93-N97 WeakPolarHBondContact O-CA 3.03Å; S93-N97 PolarHBondContact O-N 3.43Å; S93-K98 PolarHBondContact N-O 2.91Å; S93-K98 PolarHBondContact O-N 3.04Å
94L95.7Very high97Very high4 Ų457.5 Ų57.52%0.02128%0.275CS..THydrogen-bonded Turntrans-70.7-31.3177.3-61.6176.7000111.9I37 I45 L47 R57 L59 Y71 N76 V78 L92I37-L94 HydrophobicContact CD1-CD1 3.95Å; I37-L94 HydrophobicContact CD1-CD2 4.06Å; I37-L94 HydrophobicContact CG1-CD1 4.46Å; I45-L94 HydrophobicContact CG2-CD2 4.27Å; L47-L94 HydrophobicContact CD1-CD1 4.34Å; R57-L94 PolarHBondContact NH1-O 3.48Å; L59-L94 HydrophobicContact CD1-CD2 3.73Å; Y71-L94 HydrophobicContact CE1-CD1 4.08Å; N76-L94 HydrophobicContact CB-CB 4.41Å; N76-L94 VanDerWaalsContact O-CB 3.27Å; N76-L94 WeakPolarHBondContact O-CB 3.19Å; N76-L94 PolarHBondContact O-N 3.12Å; V78-L94 HydrophobicContact CG1-CD1 3.77Å; V78-L94 HydrophobicContact CG1-CD2 4.32Å; V78-L94 HydrophobicContact CG1-CG 4.13Å; V78-L94 HydrophobicContact CG2-CD2 3.78Å; V78-L94 HydrophobicContact CG2-CG 4.2Å; L92-L94 HydrophobicContact CD2-CD2 4.22Å
95H92.6Very high97Very high123 Ų12354 Ų5457%0.56927%0.269SS*.THydrogen-bonded Turntrans-69.9-48178.5177.2-90.2000111.2R57 N76 S93R57-H95 PolarHBondContact NH1-O 2.89Å; N76-H95 HydrophobicContact CB-CB 4.4Å; S93-H95 VanDerWaalsContact C-N 3.33Å
96D92.9Very high97.1Very high85 Ų8549.3 Ų49.346%0.45525%0.245SC..THydrogen-bonded Turntrans-91.4-11.1-174.8-51.1-50.8000113S93 K98S93-D96 PolarHBondContact OG-N 2.77Å; S93-D96 VanDerWaalsContact OG-N 3.16Å; S93-D96 PolarHBondContact OG-OD2 3.45Å; D96-K98 HydrophobicContact CB-CB 4.15Å; D96-K98 HydrophobicContact CB-CD 4.01Å; D96-K98 HydrophobicContact CB-CG 3.97Å; D96-K98 PolarHBondContact O-N 2.98Å
97N93.9Very high97.1Very high78 Ų7851.4 Ų51.442%0.41726%0.263SS..THydrogen-bonded Turntrans50.744.2-167.8-169.832.7000112L59 S93L59-N97 HydrophobicContact CD2-CB 4.05Å; S93-N97 VanDerWaalsContact O-CA 3.22Å; S93-N97 WeakPolarHBondContact O-CA 3.03Å; S93-N97 PolarHBondContact O-N 3.43Å
98K96.3Very high97.2Very high140 Ų14055.3 Ų55.361%0.60928%0.278SS*.EExtended strand (participates in β ladder)trans-119.7132.8-179-72.7-179.5-177.1174.80110.6S93 D96 I100S93-K98 PolarHBondContact N-O 2.91Å; S93-K98 PolarHBondContact O-N 3.04Å; D96-K98 HydrophobicContact CB-CB 4.15Å; D96-K98 HydrophobicContact CB-CD 4.01Å; D96-K98 HydrophobicContact CB-CG 3.97Å; D96-K98 PolarHBondContact O-N 2.98Å; K98-I100 PolarHBondContact O-N 2.78Å
99Y97.3Very high97.1Very high78 Ų7859.2 Ų59.231%0.30629%0.292SS..EExtended strand (participates in β ladder)trans-71.1118.6169.4-66.5-74.5000109.6Y80 R90 Y91 L92 Y102Y80-Y99 HydrophobicContact CE1-CE1 4.01Å; Y80-Y99 WeakPolarHBondContact OH-CE1 3.4Å; Y80-Y99 PolarHBondContact OH-OH 3.21Å; R90-Y99 HydrophobicContact CB-CD1 4.21Å; R90-Y99 HydrophobicContact CB-CE1 4.1Å; Y91-Y99 CarbonylContact O-C 3.54Å; Y91-Y99 WeakPolarHBondContact O-CA 3.37Å; L92-Y99 HydrophobicContact CD1-CD1 4.23Å; L92-Y99 HydrophobicContact CD1-CE1 4.22Å; Y99-Y102 WeakPolarHBondContact CB-OH 3.15Å; Y99-Y102 AromaticContact CD1-CE1 3.78Å; Y99-Y102 HydrophobicContact CD1-CE1 3.78Å; Y99-Y102 HydrophobicContact CD2-CE1 4.35Å; Y99-Y102 AromaticContact CG-CE1 3.67Å; Y99-Y102 HydrophobicContact CG-CE1 3.67Å; Y99-Y102 AromaticContact CG-CZ 3.89Å
100I97.5Very high97.1Very high84 Ų8459.2 Ų59.243%0.43129%0.292SS..EExtended strand (participates in β ladder)trans-81.4-43.1178.5-58.7166.2000109.2T77 Y91 K98T77-I100 HydrophobicContact CG2-CD1 3.93Å; Y91-I100 HydrophobicContact CD1-CB 3.51Å; Y91-I100 HydrophobicContact CD1-CD1 4Å; Y91-I100 HydrophobicContact CD1-CG1 4.35Å; Y91-I100 HydrophobicContact CD1-CG2 3.5Å; Y91-I100 HydrophobicContact CD2-CD1 4.2Å; Y91-I100 HydrophobicContact CE1-CB 3.85Å; Y91-I100 HydrophobicContact CE1-CD1 3.64Å; Y91-I100 HydrophobicContact CE1-CG1 4.36Å; Y91-I100 HydrophobicContact CE1-CG2 3.52Å; Y91-I100 HydrophobicContact CE2-CD1 3.85Å; Y91-I100 HydrophobicContact CG-CB 3.99Å; Y91-I100 HydrophobicContact CG-CD1 4.23Å; Y91-I100 HydrophobicContact CG-CG2 4.46Å; Y91-I100 PolarHBondContact O-N 3.02Å; K98-I100 PolarHBondContact O-N 2.78Å
101R97.9Very high97Very high76 Ų7660.1 Ų60.129%0.28730%0.298SS..EExtended strand (participates in β ladder)trans-157.6160.7-177.3-167.9170.8-66.7-73.64.3111.9Y91 F103 L136 R137 P139Y91-R101 WeakPolarHBondContact CB-O 3.48Å; Y91-R101 HydrophobicContact CD1-CB 4.18Å; Y91-R101 PolarHBondContact N-O 3.25Å; Y91-R101 PolarHBondContact O-N 2.64Å; R101-F103 HydrophobicContact CB-CZ 4.25Å; R101-F103 HydrophobicContact CG-CE1 4.07Å; R101-F103 HydrophobicContact CG-CZ 4.11Å; R101-L136 WeakPolarHBondContact CD-O 3.38Å; R101-L136 PolarHBondContact NE-O 3.46Å; R101-L136 VanDerWaalsContact NE-O 3.12Å; R101-R137 PolarHBondContact NH2-O 2.95Å; R101-R137 VanDerWaalsContact NH2-O 3.13Å; R101-P139 HydrophobicContact CG-CB 4.4Å; R101-P139 VanDerWaalsContact NH1-CD 3.31Å
102Y98.3Very high96.9Very high103 Ų10359.6 Ų59.640%0.40430%0.299SS..EExtended strand (participates in β ladder)trans-123.9145.3171-47.9-75.9000109.2R90 Y99 P104R90-Y102 HydrophobicContact CB-CD1 4.46Å; R90-Y102 HydrophobicContact CG-CD1 4.11Å; Y99-Y102 WeakPolarHBondContact CB-OH 3.15Å; Y99-Y102 AromaticContact CD1-CE1 3.78Å; Y99-Y102 HydrophobicContact CD1-CE1 3.78Å; Y99-Y102 HydrophobicContact CD2-CE1 4.35Å; Y99-Y102 AromaticContact CG-CE1 3.67Å; Y99-Y102 HydrophobicContact CG-CE1 3.67Å; Y99-Y102 AromaticContact CG-CZ 3.89Å; Y102-P104 WeakPolarHBondContact O-CD 3.38Å
103F98.7Very high96.9Very high1 Ų159.8 Ų59.80%0.00430%0.3CS..EExtended strand (participates in β ladder)trans-120.282.2178.4-50.7-82.5000109V79 I89 R101 F122 W134 L136 S138V79-F103 HydrophobicContact CG1-CE2 4.28Å; I89-F103 HydrophobicContact CB-CB 4.22Å; I89-F103 HydrophobicContact CB-CD2 4.22Å; I89-F103 HydrophobicContact CG2-CD2 4.04Å; I89-F103 PolarHBondContact N-O 3.1Å; I89-F103 WeakPolarHBondContact O-CD2 3.22Å; I89-F103 PolarHBondContact O-N 3.42Å; R101-F103 HydrophobicContact CB-CZ 4.25Å; R101-F103 HydrophobicContact CG-CE1 4.07Å; R101-F103 HydrophobicContact CG-CZ 4.11Å; F103-F122 HydrophobicContact CB-CZ 4.37Å; F103-F122 HydrophobicContact CD1-CE1 4.25Å; F103-F122 HydrophobicContact CD1-CZ 4.07Å; F103-F122 HydrophobicContact CD2-CE1 4.02Å; F103-F122 AromaticContact CD2-CZ 3.51Å; F103-F122 HydrophobicContact CD2-CZ 3.51Å; F103-F122 AromaticContact CE1-CE1 3.94Å; F103-F122 HydrophobicContact CE1-CE1 3.94Å; F103-F122 HydrophobicContact CE1-CZ 4.21Å; F103-F122 AromaticContact CE2-CE1 3.65Å; F103-F122 HydrophobicContact CE2-CE1 3.65Å; F103-F122 AromaticContact CE2-CZ 3.63Å; F103-F122 HydrophobicContact CE2-CZ 3.63Å; F103-F122 HydrophobicContact CG-CE1 4.3Å; F103-F122 AromaticContact CG-CZ 3.73Å; F103-F122 HydrophobicContact CG-CZ 3.73Å; F103-F122 AromaticContact CZ-CE1 3.66Å; F103-F122 HydrophobicContact CZ-CE1 3.66Å; F103-F122 HydrophobicContact CZ-CZ 4.03Å; F103-W134 HydrophobicContact CB-CD2 4.13Å; F103-W134 HydrophobicContact CB-CE3 3.82Å; F103-W134 HydrophobicContact CB-CH2 4.16Å; F103-W134 HydrophobicContact CB-CZ2 4.44Å; F103-W134 HydrophobicContact CB-CZ3 3.85Å; F103-W134 HydrophobicContact CD1-CE3 4.04Å; F103-W134 HydrophobicContact CG-CE3 4.3Å; F103-L136 HydrophobicContact CE2-CD2 4.25Å; F103-L136 HydrophobicContact CZ-CD2 3.88Å; F103-S138 VanDerWaalsContact CE1-O 3.26Å; F103-S138 WeakPolarHBondContact CE1-O 3.35Å
104P97.9Very high97Very high76 Ų7660.4 Ų60.449%0.49430%0.304SS..  trans-75.3154.5178.532.8-35.3000110.7Y102 W134Y102-P104 WeakPolarHBondContact O-CD 3.38Å; P104-W134 WeakPolarHBondContact O-CH2 3.3Å
105G97.2Very high97.1Very high36 Ų3661.2 Ų61.237%0.37131%0.308SS..  trans142.8-26.8166.700000114.6R132G105-R132 VanDerWaalsContact C-CZ 3.45Å; G105-R132 PolarHBondContact O-NH2 3.39Å
106H98.3Very high97.3Very high14 Ų1455.4 Ų55.47%0.06528%0.281CS..  trans-64.6137.2166.4-79.5-52.8000110.1D87 V110 S124 S126 D128 T130D87-H106 HydrophobicContact CB-CB 4.12Å; H106-V110 HydrophobicContact CB-CG2 4.25Å; H106-S124 PolarHBondContact NE2-OG 3.26Å; H106-S126 WeakPolarHBondContact CE1-CB 3.31Å; H106-S126 WeakPolarHBondContact ND1-CB 3.41Å; H106-D128 VanDerWaalsContact CA-OD2 3.24Å; H106-D128 WeakPolarHBondContact CA-OD2 3.2Å; H106-D128 IonicContact CE1-OD2 2.74Å; H106-D128 IonicContact CG-OD2 2.89Å; H106-D128 IonicContact ND1-OD1 2.75Å; H106-D128 IonicContact ND1-OD2 2.83Å; H106-D128 PolarHBondContact ND1-OD2 3.35Å; H106-T130 PolarHBondContact CE1-OG1 2.95Å; H106-T130 PolarHBondContact ND1-OG1 2.96Å
107S97.8Very high97.4Very high89 Ų8954.2 Ų54.262%0.62228%0.278SS*.  trans-1123.7-177.472.90000113.5D128S107-D128 PolarHBondContact N-OD2 3.46Å; S107-D128 VanDerWaalsContact N-OD2 3.11Å; S107-D128 WeakPolarHBondContact OG-CB 3.39Å
108K98.1Very high97.5Very high116 Ų11654.7 Ų54.750%0.50428%0.284SS..SBendtrans-148.7169.4171-60-173.3177.1179.60109.2D87 V110 S126 L127 D128D87-K108 VanDerWaalsContact CB-O 3.31Å; D87-K108 WeakPolarHBondContact CB-O 3.43Å; D87-K108 VanDerWaalsContact CG-CA 3.5Å; D87-K108 VanDerWaalsContact CG-O 3.25Å; D87-K108 VanDerWaalsContact OD2-C 3.24Å; D87-K108 WeakPolarHBondContact OD2-CA 3.24Å; D87-K108 PolarHBondContact OD2-N 2.74Å; K108-V110 PolarHBondContact O-N 2.81Å; K108-S126 PolarHBondContact O-OG 2.92Å; K108-L127 HydrophobicContact CB-CB 3.86Å; K108-L127 HydrophobicContact CD-CB 4.22Å; K108-L127 WeakPolarHBondContact CD-O 3.32Å; K108-D128 HydrophobicContact CB-CB 4.1Å; K108-D128 HydrophobicContact CG-CB 4.18Å
109R97.5Very high97.4Very high97 Ų9751 Ų5137%0.36627%0.27SS..  trans-46.2127.7-176.5-170.8173.4-175.6164.53.1112.8D67 D87 S126 L127D67-R109 IonicContact OD1-CZ 3.74Å; D67-R109 IonicContact OD1-NH2 3.71Å; D67-R109 PolarHBondContact OD1-NH2 3.35Å; D67-R109 IonicContact OD2-CZ 3.52Å; D67-R109 IonicContact OD2-NE 3.99Å; D67-R109 PolarHBondContact OD2-NE 3.01Å; D67-R109 IonicContact OD2-NH2 2.65Å; D67-R109 PolarHBondContact OD2-NH2 3.15Å; D87-R109 WeakPolarHBondContact OD1-CA 3.37Å; D87-R109 PolarHBondContact OD1-N 2.97Å; R109-S126 WeakPolarHBondContact O-CA 3.47Å; R109-S126 PolarHBondContact O-OG 3.29Å; R109-L127 HydrophobicContact CB-CD1 4.07Å; R109-L127 HydrophobicContact CB-CG 4.47Å; R109-L127 PolarHBondContact O-N 3.01Å
110V98.5Very high97.4Very high0 Ų049.1 Ų49.10%027%0.266CS..EExtended strand (participates in β ladder)trans-71.5126.3169.1-173.20000108.5L68 D87 I89 H106 K108 A112 G125L68-V110 HydrophobicContact CD1-CG1 4.13Å; D87-V110 WeakPolarHBondContact O-CG2 3.37Å; I89-V110 HydrophobicContact CD1-CG1 4.3Å; I89-V110 HydrophobicContact CD1-CG2 4.28Å; I89-V110 HydrophobicContact CG1-CG2 4.08Å; H106-V110 HydrophobicContact CB-CG2 4.25Å; K108-V110 PolarHBondContact O-N 2.81Å; V110-A112 WeakPolarHBondContact CG1-O 3.34Å; V110-G125 CarbonylContact C-O 3.56Å; V110-G125 WeakPolarHBondContact CG1-O 3.46Å
111V96.8Very high97.4Very high30 Ų3046.5 Ų46.518%0.18225%0.254CS..EExtended strand (participates in β ladder)trans-119.1-9.4-174.6-66.50000113.3G125 L127 K150 P151V111-G125 WeakPolarHBondContact CG2-O 3.06Å; V111-G125 PolarHBondContact N-O 2.61Å; V111-L127 HydrophobicContact CG1-CD1 4.34Å; V111-L127 HydrophobicContact CG1-CD2 3.84Å; V111-L127 HydrophobicContact CG1-CG 3.7Å; V111-K150 HydrophobicContact CG2-CG 4.07Å; V111-P151 WeakPolarHBondContact CG2-O 3.17Å
112A97.3Very high97.5Very high11 Ų1142.9 Ų42.99%0.09124%0.24CC..EExtended strand (participates in β ladder)trans-139.5137.9171.200000109.2V110 S124 G125V110-A112 WeakPolarHBondContact CG1-O 3.34Å; A112-S124 CarbonylContact O-C 3.59Å; A112-S124 WeakPolarHBondContact O-CA 3.19Å; A112-G125 PolarHBondContact N-O 2.88Å; A112-G125 VanDerWaalsContact N-O 3.1Å; A112-G125 PolarHBondContact O-N 3.21Å
113L98.3Very high97.5Very high6 Ų638 Ų383%0.03122%0.221CC..EExtended strand (participates in β ladder)trans-147121.9177.7-173.566.6000108.4L68 R70 V79 I89 F122L68-L113 HydrophobicContact CB-CB 3.91Å; L68-L113 HydrophobicContact CB-CD2 3.99Å; L68-L113 HydrophobicContact CD1-CB 3.79Å; R70-L113 HydrophobicContact CG-CD2 4.31Å; R70-L113 HydrophobicContact CG-CG 4.19Å; R70-L113 PolarHBondContact NE-O 3.01Å; V79-L113 HydrophobicContact CG2-CD2 4.25Å; I89-L113 HydrophobicContact CD1-CD1 3.98Å; I89-L113 HydrophobicContact CG2-CD1 4.34Å; L113-F122 HydrophobicContact CD1-CD2 3.83Å; L113-F122 HydrophobicContact CD1-CE2 4.07Å
114S97.7Very high97.5Very high21 Ų2138 Ų3815%0.14722%0.221CC..EExtended strand (participates in β ladder)trans-140.7126.6178.7-171.50000109.5F122 I123S114-F122 WeakPolarHBondContact O-CA 3.47Å; S114-F122 WeakPolarHBondContact O-CB 3.45Å; S114-I123 PolarHBondContact N-O 3.36Å; S114-I123 PolarHBondContact O-N 3.34Å
115M98.1Very high97.4Very high21 Ų2134.3 Ų34.310%0.10320%0.197CC..EExtended strand (participates in β ladder)trans-71.4148.7164.5-74.9-64.5-48.600109.6R70 Y71 T72 V79 T121 F122 L136R70-M115 HydrophobicContact CB-CG 3.92Å; Y71-M115 VanDerWaalsContact O-CG 3.26Å; Y71-M115 WeakPolarHBondContact O-CG 3.34Å; T72-M115 HydrophobicContact CG2-CE 4.43Å; T72-M115 HydrophobicContact CG2-SD 4.16Å; V79-M115 HydrophobicContact CG2-CG 4.18Å; V79-M115 HydrophobicContact CG2-SD 3.71Å; M115-T121 WeakPolarHBondContact CE-O 3.47Å; M115-F122 HydrophobicContact CE-CB 4.27Å; M115-F122 HydrophobicContact CG-CB 4.46Å; M115-F122 HydrophobicContact SD-CB 3.49Å; M115-F122 WeakPolarHBondContact SD-CB 3.48Å; M115-F122 HydrophobicContact SD-CD1 4.22Å; M115-F122 HydrophobicContact SD-CG 4.08Å; M115-L136 HydrophobicContact CE-CD1 3.9Å; M115-L136 HydrophobicContact CE-CG 4.47Å
116S97.4Very high97.5Very high1 Ų132.6 Ų32.61%0.00718%0.179CC..  trans-61.2145.2162171.50000109.3H73 V118 D119 T121H73-S116 PolarHBondContact CE1-O 2.9Å; H73-S116 PolarHBondContact NE2-O 3.15Å; S116-V118 VanDerWaalsContact C-N 3.32Å; S116-V118 WeakPolarHBondContact OG-CG2 3.47Å; S116-V118 PolarHBondContact OG-N 2.9Å; S116-D119 WeakPolarHBondContact CB-O 3.39Å; S116-D119 WeakPolarHBondContact CB-OD1 3.33Å; S116-D119 PolarHBondContact OG-N 2.85Å; S116-D119 PolarHBondContact OG-OD1 2.83Å; S116-T121 WeakPolarHBondContact CB-O 3.5Å; S116-T121 WeakPolarHBondContact CB-OG1 3.38Å; S116-T121 PolarHBondContact N-O 3.13Å
117P95.7Very high97.4Very high61 Ų6135.2 Ų35.240%0.39619%0.193SC..SBendtrans-79.6-14.2175.728.9-31.5000113.4H73 D156 P157H73-P117 PolarHBondContact CE1-O 3.47Å; P117-D156 WeakPolarHBondContact CG-O 3.32Å; P117-P157 WeakPolarHBondContact CG-O 2.95Å
118V94.8Very high97.4Very high88 Ų8832.2 Ų32.253%0.53317%0.17SC..SBendtrans-118.4-20.2-168.5-650000114.6S116 E158S116-V118 VanDerWaalsContact C-N 3.32Å; S116-V118 WeakPolarHBondContact OG-CG2 3.47Å; S116-V118 PolarHBondContact OG-N 2.9Å; V118-E158 WeakPolarHBondContact CG1-O 3.41Å
119D95.2Very high97.3Very high61 Ų6131.3 Ų31.333%0.32617%0.166SC..SBendtrans-150.8173.1-174.566.716.4000113.6H73 S116 T121H73-D119 VanDerWaalsContact CD2-C 3.44Å; H73-D119 PolarHBondContact CD2-O 3.03Å; H73-D119 PolarHBondContact NE2-O 3.42Å; S116-D119 WeakPolarHBondContact CB-O 3.39Å; S116-D119 WeakPolarHBondContact CB-OD1 3.33Å; S116-D119 PolarHBondContact OG-N 2.85Å; S116-D119 PolarHBondContact OG-OD1 2.83Å; D119-T121 PolarHBondContact O-N 2.81Å; D119-T121 WeakPolarHBondContact OD1-CB 3.42Å; D119-T121 PolarHBondContact OD1-N 2.64Å; D119-T121 PolarHBondContact OD1-OG1 3.47Å
120D97.1Very high97.3Very high40 Ų4027 Ų2721%0.21415%0.151CC..SBendtrans-74.423.9-176.4-63.9-35.6000113.9H73 L136 R137H73-D120 IonicContact CD2-OD1 3.96Å; D120-L136 HydrophobicContact CB-CB 4.2Å; D120-L136 HydrophobicContact CB-CD1 4.03Å; D120-L136 HydrophobicContact CB-CG 4.36Å; D120-L136 VanDerWaalsContact O-CG 3.25Å; D120-L136 WeakPolarHBondContact O-CG 3.36Å; D120-L136 PolarHBondContact O-N 2.92Å; D120-R137 IonicContact OD2-CZ 3.44Å; D120-R137 IonicContact OD2-NE 3.25Å; D120-R137 PolarHBondContact OD2-NE 3.05Å; D120-R137 IonicContact OD2-NH2 2.77Å; D120-R137 PolarHBondContact OD2-NH2 2.85Å
121T97.6Very high97.3Very high29 Ų2927.1 Ų27.118%0.17815%0.151CC..EExtended strand (participates in β ladder)trans-97.6157174.472.60000111.6M115 S116 D119 W134 D135M115-T121 WeakPolarHBondContact CE-O 3.47Å; S116-T121 WeakPolarHBondContact CB-O 3.5Å; S116-T121 WeakPolarHBondContact CB-OG1 3.38Å; S116-T121 PolarHBondContact N-O 3.13Å; D119-T121 PolarHBondContact O-N 2.81Å; D119-T121 WeakPolarHBondContact OD1-CB 3.42Å; D119-T121 PolarHBondContact OD1-N 2.64Å; D119-T121 PolarHBondContact OD1-OG1 3.47Å; T121-W134 CarbonylContact C-O 3.54Å; T121-W134 WeakPolarHBondContact CA-O 3.5Å; T121-W134 VanDerWaalsContact CB-O 3.27Å; T121-W134 WeakPolarHBondContact CB-O 3.26Å; T121-D135 HydrophobicContact CG2-CB 4.46Å
122F98.5Very high97.4Very high0 Ų027.5 Ų27.50%015%0.15CC..EExtended strand (participates in β ladder)trans-148.7160.4174.271.1-88000111.8V79 I89 F103 L113 S114 M115 W134 L136V79-F122 HydrophobicContact CG1-CE1 4.39Å; I89-F122 HydrophobicContact CD1-CE2 3.95Å; I89-F122 HydrophobicContact CG2-CE2 3.94Å; I89-F122 HydrophobicContact CG2-CZ 4.1Å; F103-F122 HydrophobicContact CB-CZ 4.37Å; F103-F122 HydrophobicContact CD1-CE1 4.25Å; F103-F122 HydrophobicContact CD1-CZ 4.07Å; F103-F122 HydrophobicContact CD2-CE1 4.02Å; F103-F122 AromaticContact CD2-CZ 3.51Å; F103-F122 HydrophobicContact CD2-CZ 3.51Å; F103-F122 AromaticContact CE1-CE1 3.94Å; F103-F122 HydrophobicContact CE1-CE1 3.94Å; F103-F122 HydrophobicContact CE1-CZ 4.21Å; F103-F122 AromaticContact CE2-CE1 3.65Å; F103-F122 HydrophobicContact CE2-CE1 3.65Å; F103-F122 AromaticContact CE2-CZ 3.63Å; F103-F122 HydrophobicContact CE2-CZ 3.63Å; F103-F122 HydrophobicContact CG-CE1 4.3Å; F103-F122 AromaticContact CG-CZ 3.73Å; F103-F122 HydrophobicContact CG-CZ 3.73Å; F103-F122 AromaticContact CZ-CE1 3.66Å; F103-F122 HydrophobicContact CZ-CE1 3.66Å; F103-F122 HydrophobicContact CZ-CZ 4.03Å; L113-F122 HydrophobicContact CD1-CD2 3.83Å; L113-F122 HydrophobicContact CD1-CE2 4.07Å; S114-F122 WeakPolarHBondContact O-CA 3.47Å; S114-F122 WeakPolarHBondContact O-CB 3.45Å; M115-F122 HydrophobicContact CE-CB 4.27Å; M115-F122 HydrophobicContact CG-CB 4.46Å; M115-F122 HydrophobicContact SD-CB 3.49Å; M115-F122 WeakPolarHBondContact SD-CB 3.48Å; M115-F122 HydrophobicContact SD-CD1 4.22Å; M115-F122 HydrophobicContact SD-CG 4.08Å; F122-W134 HydrophobicContact CD1-CB 3.68Å; F122-W134 HydrophobicContact CD2-CB 4.04Å; F122-W134 AromaticContact CD2-CD1 3.55Å; F122-W134 HydrophobicContact CD2-CG 4.08Å; F122-W134 HydrophobicContact CE1-CB 3.27Å; F122-W134 AromaticContact CE1-CG 3.97Å; F122-W134 HydrophobicContact CE1-CG 3.97Å; F122-W134 HydrophobicContact CE2-CB 3.67Å; F122-W134 AromaticContact CE2-CD1 3.12Å; F122-W134 HydrophobicContact CE2-CD2 4.37Å; F122-W134 AromaticContact CE2-CG 3.46Å; F122-W134 HydrophobicContact CE2-CG 3.46Å; F122-W134 VanDerWaalsContact CE2-CG 3.46Å; F122-W134 AromaticContact CE2-NE1 3.8Å; F122-W134 HydrophobicContact CG-CB 4.03Å; F122-W134 HydrophobicContact CZ-CB 3.25Å; F122-W134 AromaticContact CZ-CD1 3.6Å; F122-W134 HydrophobicContact CZ-CD2 4.2Å; F122-W134 AromaticContact CZ-CG 3.39Å; F122-W134 HydrophobicContact CZ-CG 3.39Å; F122-W134 PolarHBondContact N-O 2.82Å; F122-W134 PolarHBondContact O-N 2.98Å; F122-L136 HydrophobicContact CD1-CD2 3.9Å; F122-L136 HydrophobicContact CD1-CG 4.33Å; F122-L136 HydrophobicContact CE1-CD2 3.82Å
123I98.3Very high97.4Very high0 Ų027.7 Ų27.70%015%0.149CC..EExtended strand (participates in β ladder)trans-120.5141-179-169.5170.3000109.7S114 I131 R132 L133 C153 F155 F162S114-I123 PolarHBondContact N-O 3.36Å; S114-I123 PolarHBondContact O-N 3.34Å; I123-I131 HydrophobicContact CD1-CG2 3.55Å; I123-I131 HydrophobicContact CG1-CG2 3.6Å; I123-R132 WeakPolarHBondContact CA-O 3.33Å; I123-L133 HydrophobicContact CB-CD2 3.96Å; I123-L133 HydrophobicContact CD1-CD2 3.86Å; I123-L133 HydrophobicContact CG1-CD2 3.82Å; I123-C153 HydrophobicContact CD1-CB 3.96Å; I123-C153 HydrophobicContact CG1-CB 4.44Å; I123-F155 HydrophobicContact CB-CD2 4.44Å; I123-F155 HydrophobicContact CB-CE2 3.66Å; I123-F155 HydrophobicContact CB-CZ 3.91Å; I123-F155 HydrophobicContact CG2-CD2 3.71Å; I123-F155 HydrophobicContact CG2-CE2 3.4Å; I123-F155 HydrophobicContact CG2-CZ 4.08Å; I123-F162 HydrophobicContact CD1-CB 4.09Å; I123-F162 HydrophobicContact CD1-CD1 4.4Å; I123-F162 HydrophobicContact CD1-CD2 3.53Å; I123-F162 HydrophobicContact CD1-CE2 4.02Å; I123-F162 HydrophobicContact CD1-CG 3.75Å
124S98.5Very high97.4Very high0 Ų027.5 Ų27.50%015%0.148CC..EExtended strand (participates in β ladder)trans-132.2146.4172.462.50000111.8I89 H106 A112 I131 R132 W134I89-S124 VanDerWaalsContact CD1-CB 3.46Å; I89-S124 WeakPolarHBondContact CD1-OG 3.44Å; H106-S124 PolarHBondContact NE2-OG 3.26Å; A112-S124 CarbonylContact O-C 3.59Å; A112-S124 WeakPolarHBondContact O-CA 3.19Å; S124-I131 CarbonylContact O-C 3.52Å; S124-I131 VanDerWaalsContact O-CA 3.25Å; S124-I131 WeakPolarHBondContact O-CA 3.43Å; S124-R132 PolarHBondContact N-O 3.42Å; S124-R132 PolarHBondContact O-N 3.01Å; S124-W134 PolarHBondContact OG-NE1 3.24Å
125G97.7Very high97.4Very high0 Ų028.2 Ų28.20%015%0.15CC..EExtended strand (participates in β ladder)trans-119.4141.3171.600000110.3V110 V111 A112 T130V110-G125 CarbonylContact C-O 3.56Å; V110-G125 WeakPolarHBondContact CG1-O 3.46Å; V111-G125 WeakPolarHBondContact CG2-O 3.06Å; V111-G125 PolarHBondContact N-O 2.61Å; A112-G125 PolarHBondContact N-O 2.88Å; A112-G125 VanDerWaalsContact N-O 3.1Å; A112-G125 PolarHBondContact O-N 3.21Å; G125-T130 WeakPolarHBondContact CA-O 3.41Å
126S98Very high97.4Very high0 Ų027.6 Ų27.60%015%0.147CC..EExtended strand (participates in β ladder)trans-133.4157-177165.10000113.3H106 K108 R109 D128 K129 T130 P151H106-S126 WeakPolarHBondContact CE1-CB 3.31Å; H106-S126 WeakPolarHBondContact ND1-CB 3.41Å; K108-S126 PolarHBondContact O-OG 2.92Å; R109-S126 WeakPolarHBondContact O-CA 3.47Å; R109-S126 PolarHBondContact O-OG 3.29Å; S126-D128 WeakPolarHBondContact CB-OD1 3.48Å; S126-D128 PolarHBondContact O-N 3.25Å; S126-D128 VanDerWaalsContact O-N 3.12Å; S126-D128 PolarHBondContact OG-N 2.84Å; S126-D128 PolarHBondContact OG-OD1 3.02Å; S126-D128 PolarHBondContact OG-OD2 3.25Å; S126-K129 PolarHBondContact O-N 2.83Å; S126-T130 PolarHBondContact N-O 2.86Å; S126-P151 WeakPolarHBondContact O-CD 3.21Å; S126-P151 WeakPolarHBondContact O-CG 3.44Å
127L97Very high97.4Very high69 Ų6935.5 Ų35.536%0.36118%0.177SC..THydrogen-bonded Turntrans-60.8-10.8168.6-63.8-176.6000113.7K108 R109 V111 K129 K150K108-L127 HydrophobicContact CB-CB 3.86Å; K108-L127 HydrophobicContact CD-CB 4.22Å; K108-L127 WeakPolarHBondContact CD-O 3.32Å; R109-L127 HydrophobicContact CB-CD1 4.07Å; R109-L127 HydrophobicContact CB-CG 4.47Å; R109-L127 PolarHBondContact O-N 3.01Å; V111-L127 HydrophobicContact CG1-CD1 4.34Å; V111-L127 HydrophobicContact CG1-CD2 3.84Å; V111-L127 HydrophobicContact CG1-CG 3.7Å; L127-K129 PolarHBondContact O-N 2.76Å; L127-K150 HydrophobicContact CD2-CB 4.21Å; L127-K150 HydrophobicContact CD2-CD 3.97Å; L127-K150 HydrophobicContact CD2-CG 3.82Å
128D97.6Very high97.5Very high25 Ų2533.7 Ų33.713%0.13417%0.166CC..THydrogen-bonded Turntrans-71.22168.470.212.3000113H106 S107 K108 S126 T130H106-D128 VanDerWaalsContact CA-OD2 3.24Å; H106-D128 WeakPolarHBondContact CA-OD2 3.2Å; H106-D128 IonicContact CE1-OD2 2.74Å; H106-D128 IonicContact CG-OD2 2.89Å; H106-D128 IonicContact ND1-OD1 2.75Å; H106-D128 IonicContact ND1-OD2 2.83Å; H106-D128 PolarHBondContact ND1-OD2 3.35Å; S107-D128 PolarHBondContact N-OD2 3.46Å; S107-D128 VanDerWaalsContact N-OD2 3.11Å; S107-D128 WeakPolarHBondContact OG-CB 3.39Å; K108-D128 HydrophobicContact CB-CB 4.1Å; K108-D128 HydrophobicContact CG-CB 4.18Å; S126-D128 WeakPolarHBondContact CB-OD1 3.48Å; S126-D128 PolarHBondContact O-N 3.25Å; S126-D128 VanDerWaalsContact O-N 3.12Å; S126-D128 PolarHBondContact OG-N 2.84Å; S126-D128 PolarHBondContact OG-OD1 3.02Å; S126-D128 PolarHBondContact OG-OD2 3.25Å; D128-T130 VanDerWaalsContact C-N 3.3Å; D128-T130 VanDerWaalsContact CG-OG1 3.27Å; D128-T130 WeakPolarHBondContact OD1-CA 3.41Å; D128-T130 VanDerWaalsContact OD1-CB 3.28Å; D128-T130 WeakPolarHBondContact OD1-CB 3.47Å; D128-T130 WeakPolarHBondContact OD1-CG2 3.38Å; D128-T130 PolarHBondContact OD1-N 2.9Å; D128-T130 PolarHBondContact OD1-OG1 3.34Å; D128-T130 PolarHBondContact OD2-OG1 3.04Å
129K96.8Very high97.6Very high97 Ų9732 Ų3242%0.42216%0.156SC..SBendtrans67.828.2-180-46.4-179.8175.7-1620113S126 L127 L147 Q148S126-K129 PolarHBondContact O-N 2.83Å; L127-K129 PolarHBondContact O-N 2.76Å; K129-L147 WeakPolarHBondContact CB-O 3.42Å; K129-L147 PolarHBondContact O-N 2.9Å; K129-Q148 WeakPolarHBondContact CE-O 3.5Å; K129-Q148 PolarHBondContact NZ-O 2.75Å
130T97.3Very high97.8Very high8 Ų834.3 Ų34.35%0.04917%0.169CC..EExtended strand (participates in β ladder)trans-116.9144.9175.372.20000112.2H106 G125 S126 D128 L144 M145H106-T130 PolarHBondContact CE1-OG1 2.95Å; H106-T130 PolarHBondContact ND1-OG1 2.96Å; G125-T130 WeakPolarHBondContact CA-O 3.41Å; S126-T130 PolarHBondContact N-O 2.86Å; D128-T130 VanDerWaalsContact C-N 3.3Å; D128-T130 VanDerWaalsContact CG-OG1 3.27Å; D128-T130 WeakPolarHBondContact OD1-CA 3.41Å; D128-T130 VanDerWaalsContact OD1-CB 3.28Å; D128-T130 WeakPolarHBondContact OD1-CB 3.47Å; D128-T130 WeakPolarHBondContact OD1-CG2 3.38Å; D128-T130 PolarHBondContact OD1-N 2.9Å; D128-T130 PolarHBondContact OD1-OG1 3.34Å; D128-T130 PolarHBondContact OD2-OG1 3.04Å; T130-L144 HydrophobicContact CG2-CD1 3.89Å; T130-M145 CarbonylContact C-O 3.6Å; T130-M145 WeakPolarHBondContact CA-O 3.46Å
131I97.7Very high97.8Very high1 Ų134.4 Ų34.41%0.00517%0.172CC..EExtended strand (participates in β ladder)trans-103.2133.3157.1-72.9176000107.2I123 S124 M145 L147 P151 C153 A164I123-I131 HydrophobicContact CD1-CG2 3.55Å; I123-I131 HydrophobicContact CG1-CG2 3.6Å; S124-I131 CarbonylContact O-C 3.52Å; S124-I131 VanDerWaalsContact O-CA 3.25Å; S124-I131 WeakPolarHBondContact O-CA 3.43Å; I131-M145 HydrophobicContact CB-CB 4.25Å; I131-M145 HydrophobicContact CG2-SD 4.34Å; I131-M145 PolarHBondContact N-O 3.12Å; I131-M145 PolarHBondContact O-N 2.8Å; I131-L147 HydrophobicContact CD1-CD1 3.62Å; I131-L147 HydrophobicContact CG1-CD1 3.72Å; I131-P151 HydrophobicContact CD1-CB 3.99Å; I131-P151 HydrophobicContact CG1-CB 3.68Å; I131-P151 HydrophobicContact CG1-CG 4.23Å; I131-C153 HydrophobicContact CD1-CB 3.81Å; I131-C153 HydrophobicContact CG1-CB 4.44Å; I131-A164 HydrophobicContact CD1-CB 3.47Å; I131-A164 VanDerWaalsContact CD1-CB 3.47Å
132R98.2Very high97.8Very high38 Ų3838.2 Ų38.214%0.14319%0.188CC..EExtended strand (participates in β ladder)trans-122.6137.2178.8-69.3-176.9174.7-119.20.5110.7G105 I123 S124 W134 G143 L144G105-R132 VanDerWaalsContact C-CZ 3.45Å; G105-R132 PolarHBondContact O-NH2 3.39Å; I123-R132 WeakPolarHBondContact CA-O 3.33Å; S124-R132 PolarHBondContact N-O 3.42Å; S124-R132 PolarHBondContact O-N 3.01Å; R132-W134 HydrophobicContact CB-CD2 4.45Å; R132-W134 HydrophobicContact CB-CZ2 3.64Å; R132-W134 HydrophobicContact CG-CZ2 4.08Å; R132-G143 WeakPolarHBondContact CA-O 3.41Å; R132-L144 HydrophobicContact CG-CD1 3.7Å
133L98Very high97.6Very high15 Ų1538.5 Ų38.58%0.07919%0.191CC..EExtended strand (participates in β ladder)trans-101.3137.4170.8-64173.4000109.1I123 Q142 G143 F155 F162 L176 F179I123-L133 HydrophobicContact CB-CD2 3.96Å; I123-L133 HydrophobicContact CD1-CD2 3.86Å; I123-L133 HydrophobicContact CG1-CD2 3.82Å; L133-Q142 PolarHBondContact O-N 2.89Å; L133-G143 PolarHBondContact N-O 3.07Å; L133-G143 PolarHBondContact O-N 3.48Å; L133-F155 HydrophobicContact CD2-CZ 4.26Å; L133-F162 HydrophobicContact CD1-CE1 4.4Å; L133-L176 HydrophobicContact CD1-CD1 3.73Å; L133-L176 HydrophobicContact CD2-CD1 3.87Å; L133-L176 HydrophobicContact CG-CD1 4.46Å; L133-F179 HydrophobicContact CD1-CD1 3.72Å; L133-F179 HydrophobicContact CD1-CE1 3.58Å; L133-F179 HydrophobicContact CD1-CE2 4.4Å; L133-F179 HydrophobicContact CD1-CG 4.21Å; L133-F179 HydrophobicContact CD1-CZ 3.97Å
134W98.5Very high97.6Very high2 Ų242 Ų421%0.00821%0.209CC..EExtended strand (participates in β ladder)trans-134.8154.1-174.1-52.297.9000110.4F103 P104 T121 F122 S124 R132 C141F103-W134 HydrophobicContact CB-CD2 4.13Å; F103-W134 HydrophobicContact CB-CE3 3.82Å; F103-W134 HydrophobicContact CB-CH2 4.16Å; F103-W134 HydrophobicContact CB-CZ2 4.44Å; F103-W134 HydrophobicContact CB-CZ3 3.85Å; F103-W134 HydrophobicContact CD1-CE3 4.04Å; F103-W134 HydrophobicContact CG-CE3 4.3Å; P104-W134 WeakPolarHBondContact O-CH2 3.3Å; T121-W134 CarbonylContact C-O 3.54Å; T121-W134 WeakPolarHBondContact CA-O 3.5Å; T121-W134 VanDerWaalsContact CB-O 3.27Å; T121-W134 WeakPolarHBondContact CB-O 3.26Å; F122-W134 HydrophobicContact CD1-CB 3.68Å; F122-W134 HydrophobicContact CD2-CB 4.04Å; F122-W134 AromaticContact CD2-CD1 3.55Å; F122-W134 HydrophobicContact CD2-CG 4.08Å; F122-W134 HydrophobicContact CE1-CB 3.27Å; F122-W134 AromaticContact CE1-CG 3.97Å; F122-W134 HydrophobicContact CE1-CG 3.97Å; F122-W134 HydrophobicContact CE2-CB 3.67Å; F122-W134 AromaticContact CE2-CD1 3.12Å; F122-W134 HydrophobicContact CE2-CD2 4.37Å; F122-W134 AromaticContact CE2-CG 3.46Å; F122-W134 HydrophobicContact CE2-CG 3.46Å; F122-W134 VanDerWaalsContact CE2-CG 3.46Å; F122-W134 AromaticContact CE2-NE1 3.8Å; F122-W134 HydrophobicContact CG-CB 4.03Å; F122-W134 HydrophobicContact CZ-CB 3.25Å; F122-W134 AromaticContact CZ-CD1 3.6Å; F122-W134 HydrophobicContact CZ-CD2 4.2Å; F122-W134 AromaticContact CZ-CG 3.39Å; F122-W134 HydrophobicContact CZ-CG 3.39Å; F122-W134 PolarHBondContact N-O 2.82Å; F122-W134 PolarHBondContact O-N 2.98Å; S124-W134 PolarHBondContact OG-NE1 3.24Å; R132-W134 HydrophobicContact CB-CD2 4.45Å; R132-W134 HydrophobicContact CB-CZ2 3.64Å; R132-W134 HydrophobicContact CG-CZ2 4.08Å; W134-C141 HydrophobicContact CE3-CB 4.17Å; W134-C141 HydrophobicContact CH2-CB 4.14Å; W134-C141 HydrophobicContact CZ3-CB 3.71Å
135D97.8Very high97.4Very high37 Ų3742.8 Ų42.820%0.19821%0.214CC..EExtended strand (participates in β ladder)trans-122.7128.3170.5179.2-25.1000107.1T121 R137 S138 Q142T121-D135 HydrophobicContact CG2-CB 4.46Å; D135-R137 PolarHBondContact O-N 3.02Å; D135-R137 WeakPolarHBondContact OD1-CB 3.47Å; D135-R137 WeakPolarHBondContact OD1-CD 3.08Å; D135-R137 VanDerWaalsContact OD1-CG 3.23Å; D135-R137 WeakPolarHBondContact OD1-CG 3.31Å; D135-R137 PolarHBondContact OD1-N 2.8Å; D135-S138 PolarHBondContact O-N 2.95Å; D135-Q142 HydrophobicContact CB-CG 3.94Å
136L98.4Very high97.3Very high8 Ų849.7 Ų49.74%0.04225%0.246CC..THydrogen-bonded Turntrans-56.1-22.9-179.8-66174.2000113.2T72 V79 Y91 R101 F103 M115 D120 F122 S138T72-L136 HydrophobicContact CG2-CD1 3.77Å; T72-L136 HydrophobicContact CG2-CD2 4.27Å; V79-L136 HydrophobicContact CG1-CD2 3.51Å; Y91-L136 HydrophobicContact CD1-CD2 4.16Å; Y91-L136 HydrophobicContact CD2-CD2 4.19Å; Y91-L136 HydrophobicContact CE1-CB 4.28Å; Y91-L136 HydrophobicContact CE1-CD2 4.32Å; Y91-L136 HydrophobicContact CE2-CD2 4.36Å; Y91-L136 HydrophobicContact CG-CD2 4.13Å; R101-L136 WeakPolarHBondContact CD-O 3.38Å; R101-L136 PolarHBondContact NE-O 3.46Å; R101-L136 VanDerWaalsContact NE-O 3.12Å; F103-L136 HydrophobicContact CE2-CD2 4.25Å; F103-L136 HydrophobicContact CZ-CD2 3.88Å; M115-L136 HydrophobicContact CE-CD1 3.9Å; M115-L136 HydrophobicContact CE-CG 4.47Å; D120-L136 HydrophobicContact CB-CB 4.2Å; D120-L136 HydrophobicContact CB-CD1 4.03Å; D120-L136 HydrophobicContact CB-CG 4.36Å; D120-L136 VanDerWaalsContact O-CG 3.25Å; D120-L136 WeakPolarHBondContact O-CG 3.36Å; D120-L136 PolarHBondContact O-N 2.92Å; F122-L136 HydrophobicContact CD1-CD2 3.9Å; F122-L136 HydrophobicContact CD1-CG 4.33Å; F122-L136 HydrophobicContact CE1-CD2 3.82Å; L136-S138 VanDerWaalsContact C-N 3.33Å
137R97.5Very high97Very high166 Ų16650.6 Ų50.663%0.62625%0.25SS*.THydrogen-bonded Turntrans-79.3-15.5-178.9-56162.6-171174.63.8112.5R101 D120 D135R101-R137 PolarHBondContact NH2-O 2.95Å; R101-R137 VanDerWaalsContact NH2-O 3.13Å; D120-R137 IonicContact OD2-CZ 3.44Å; D120-R137 IonicContact OD2-NE 3.25Å; D120-R137 PolarHBondContact OD2-NE 3.05Å; D120-R137 IonicContact OD2-NH2 2.77Å; D120-R137 PolarHBondContact OD2-NH2 2.85Å; D135-R137 PolarHBondContact O-N 3.02Å; D135-R137 WeakPolarHBondContact OD1-CB 3.47Å; D135-R137 WeakPolarHBondContact OD1-CD 3.08Å; D135-R137 VanDerWaalsContact OD1-CG 3.23Å; D135-R137 WeakPolarHBondContact OD1-CG 3.31Å; D135-R137 PolarHBondContact OD1-N 2.8Å
138S97.8Very high96.6Very high24 Ų2454.1 Ų54.117%0.16827%0.265CS..  trans-130.2136.9-173.9177.90000112.2F103 D135 L136 N140 Q142F103-S138 VanDerWaalsContact CE1-O 3.26Å; F103-S138 WeakPolarHBondContact CE1-O 3.35Å; D135-S138 PolarHBondContact O-N 2.95Å; L136-S138 VanDerWaalsContact C-N 3.33Å; S138-N140 PolarHBondContact O-N 3.2Å; S138-N140 PolarHBondContact OG-N 2.65Å; S138-Q142 PolarHBondContact OG-NE2 3.06Å
139P97Very high96.1Very high51 Ų5153.7 Ų53.733%0.33127%0.266SS..SBendtrans-77.3-12.717533.6-31.3000112.3R101R101-P139 HydrophobicContact CG-CB 4.4Å; R101-P139 VanDerWaalsContact NH1-CD 3.31Å
140N97.9Very high95.9Very high110 Ų11051.8 Ų51.859%0.58826%0.258SS*.SBendtrans-87.7142.4-174-61.2-39.1000110.6S138 Q142S138-N140 PolarHBondContact O-N 3.2Å; S138-N140 PolarHBondContact OG-N 2.65Å; N140-Q142 PolarHBondContact O-N 3Å; N140-Q142 PolarHBondContact O-NE2 2.93Å
141C97.8Very high95.8Very high42 Ų4251.4 Ų51.428%0.28426%0.256SS..  trans-60.1125.5171-168.60000109.7W134 G143W134-C141 HydrophobicContact CE3-CB 4.17Å; W134-C141 HydrophobicContact CH2-CB 4.14Å; W134-C141 HydrophobicContact CZ3-CB 3.71Å; C141-G143 PolarHBondContact SG-O 2.9Å
142Q96.8Very high95.8Very high109 Ų10951.5 Ų51.551%0.50926%0.256SS..SBendtrans-88.4-26.5-178.7-59.8-54.4-57.900112.1L133 D135 S138 N140L133-Q142 PolarHBondContact O-N 2.89Å; D135-Q142 HydrophobicContact CB-CG 3.94Å; S138-Q142 PolarHBondContact OG-NE2 3.06Å; N140-Q142 PolarHBondContact O-N 3Å; N140-Q142 PolarHBondContact O-NE2 2.93Å
143G96.2Very high95.7Very high7 Ų750 Ų507%0.07225%0.252CS..EExtended strand (participates in β ladder)trans-153.6141.5177.700000111.1R132 L133 C141R132-G143 WeakPolarHBondContact CA-O 3.41Å; L133-G143 PolarHBondContact N-O 3.07Å; L133-G143 PolarHBondContact O-N 3.48Å; C141-G143 PolarHBondContact SG-O 2.9Å
144L96.6Very high95.7Very high72 Ų7250 Ų5038%0.37725%0.252SS..EExtended strand (participates in β ladder)trans-132.6126-178.2177.365.6000109.7T130 R132T130-L144 HydrophobicContact CG2-CD1 3.89Å; R132-L144 HydrophobicContact CG-CD1 3.7Å
145M95.6Very high95.7Very high18 Ų1850.3 Ų50.39%0.08925%0.254CS..EExtended strand (participates in β ladder)trans-122.7127.9176.7-63.2171.368.900110.1T130 I131 F162 Y174 F179T130-M145 CarbonylContact C-O 3.6Å; T130-M145 WeakPolarHBondContact CA-O 3.46Å; I131-M145 HydrophobicContact CB-CB 4.25Å; I131-M145 HydrophobicContact CG2-SD 4.34Å; I131-M145 PolarHBondContact N-O 3.12Å; I131-M145 PolarHBondContact O-N 2.8Å; M145-F162 HydrophobicContact CE-CE2 4.16Å; M145-F162 HydrophobicContact CE-CZ 4.19Å; M145-F162 HydrophobicContact SD-CE2 3.68Å; M145-F162 HydrophobicContact SD-CZ 3.43Å; M145-F162 WeakPolarHBondContact SD-CZ 3.47Å; M145-Y174 HydrophobicContact CE-CD1 3.69Å; M145-Y174 HydrophobicContact CE-CD2 4Å; M145-Y174 HydrophobicContact CE-CE1 3.25Å; M145-Y174 HydrophobicContact CE-CE2 3.62Å; M145-Y174 HydrophobicContact CE-CG 4.03Å; M145-F179 HydrophobicContact CG-CD2 3.75Å; M145-F179 HydrophobicContact CG-CE2 4Å; M145-F179 HydrophobicContact SD-CD2 3.82Å
146H94.8Very high95.7Very high145 Ų14549.3 Ų49.367%0.67125%0.249SC*.EExtended strand (participates in β ladder)trans-93.8134.4175.2-64.491.8000110.5
147L91.7Very high95.7Very high18 Ų1850.9 Ų50.99%0.09426%0.259CS..  trans-125.7170.4-178.3-59.6172.2000110.1K129 I131 P151 V166K129-L147 WeakPolarHBondContact CB-O 3.42Å; K129-L147 PolarHBondContact O-N 2.9Å; I131-L147 HydrophobicContact CD1-CD1 3.62Å; I131-L147 HydrophobicContact CG1-CD1 3.72Å; L147-P151 HydrophobicContact CD1-CB 3.63Å; L147-P151 HydrophobicContact CD1-CG 4.46Å; L147-V166 HydrophobicContact CD1-CG2 4.48Å; L147-V166 HydrophobicContact CD2-CG1 4.47Å; L147-V166 HydrophobicContact CD2-CG2 3.89Å
148Q87.9Confident95.6Very high144 Ų14449.2 Ų49.267%0.67326%0.259SS*.SBendtrans-90.7-19-176.3-63.2-59.4-33.400113.3K129K129-Q148 WeakPolarHBondContact CE-O 3.5Å; K129-Q148 PolarHBondContact NZ-O 2.75Å
149G88.1Confident95.6Very high16 Ų1648.2 Ų48.217%0.16525%0.253CS..SBendtrans-148.4-168.8-175.800000112.8P151 N167G149-P151 WeakPolarHBondContact O-CD 3.18Å; G149-N167 WeakPolarHBondContact CA-OD1 3.36Å; G149-N167 PolarHBondContact N-OD1 2.91Å
150K93.5Very high95.6Very high56 Ų5649.9 Ų49.924%0.24326%0.258CS..  trans-60.3120.7178.3176.9-177.4175.2-1630110.3V111 L127 E196V111-K150 HydrophobicContact CG2-CG 4.07Å; L127-K150 HydrophobicContact CD2-CB 4.21Å; L127-K150 HydrophobicContact CD2-CD 3.97Å; L127-K150 HydrophobicContact CD2-CG 3.82Å; K150-E196 IonicContact NZ-OE2 2.64Å
151P94.6Very high95.6Very high0 Ų046.2 Ų46.20%024%0.238CC..  trans-83.9148.1176.531.4-31.5000112.4V111 S126 I131 L147 G149V111-P151 WeakPolarHBondContact CG2-O 3.17Å; S126-P151 WeakPolarHBondContact O-CD 3.21Å; S126-P151 WeakPolarHBondContact O-CG 3.44Å; I131-P151 HydrophobicContact CD1-CB 3.99Å; I131-P151 HydrophobicContact CG1-CB 3.68Å; I131-P151 HydrophobicContact CG1-CG 4.23Å; L147-P151 HydrophobicContact CD1-CB 3.63Å; L147-P151 HydrophobicContact CD1-CG 4.46Å; G149-P151 WeakPolarHBondContact O-CD 3.18Å
152V96.6Very high95.5Very high4 Ų444.2 Ų44.22%0.02423%0.225CC..EExtended strand (participates in β ladder)trans-121.8144.5154.2-67.60000107.7A164 G165 W197 L200V152-A164 CarbonylContact O-C 3.57Å; V152-A164 WeakPolarHBondContact O-CA 3.49Å; V152-G165 PolarHBondContact N-O 2.87Å; V152-G165 PolarHBondContact O-N 2.97Å; V152-W197 HydrophobicContact CG2-CB 4.1Å; V152-W197 HydrophobicContact CG2-CE3 4.14Å; V152-L200 HydrophobicContact CB-CB 4.24Å; V152-L200 HydrophobicContact CG2-CB 3.95Å
153C97.7Very high95.6Very high7 Ų739 Ų395%0.04720%0.201CC..EExtended strand (participates in β ladder)trans-153.7152.2-177.257.30000112.6I123 I131 A163I123-C153 HydrophobicContact CD1-CB 3.96Å; I123-C153 HydrophobicContact CG1-CB 4.44Å; I131-C153 HydrophobicContact CD1-CB 3.81Å; I131-C153 HydrophobicContact CG1-CB 4.44Å; C153-A163 WeakPolarHBondContact CA-O 3.27Å; C153-A163 WeakPolarHBondContact CB-O 3.39Å
154S97.5Very high95.6Very high13 Ų1338.7 Ų38.79%0.09120%0.197CC..EExtended strand (participates in β ladder)trans-158.9146.9177.21790000110.3F162 A163 L200S154-F162 CarbonylContact O-C 3.58Å; S154-F162 WeakPolarHBondContact O-CA 3.39Å; S154-F162 WeakPolarHBondContact O-CB 3.44Å; S154-A163 PolarHBondContact N-O 2.86Å; S154-A163 VanDerWaalsContact N-O 3.12Å; S154-A163 PolarHBondContact O-N 2.8Å; S154-L200 WeakPolarHBondContact CB-O 3.42Å
155F98.2Very high95.6Very high9 Ų935.3 Ų35.34%0.03918%0.18CC..EExtended strand (participates in β ladder)trans-72.4152.1170.4-73.3-76.6000111.1I123 L133 F162 L176 F202I123-F155 HydrophobicContact CB-CD2 4.44Å; I123-F155 HydrophobicContact CB-CE2 3.66Å; I123-F155 HydrophobicContact CB-CZ 3.91Å; I123-F155 HydrophobicContact CG2-CD2 3.71Å; I123-F155 HydrophobicContact CG2-CE2 3.4Å; I123-F155 HydrophobicContact CG2-CZ 4.08Å; L133-F155 HydrophobicContact CD2-CZ 4.26Å; F155-F162 HydrophobicContact CD1-CB 4.07Å; F155-F162 HydrophobicContact CE1-CB 4.41Å; F155-L176 HydrophobicContact CE1-CD1 3.85Å; F155-L176 HydrophobicContact CE1-CD2 3.89Å; F155-L176 HydrophobicContact CE1-CG 4.46Å; F155-L176 HydrophobicContact CZ-CD1 4.5Å; F155-F202 WeakPolarHBondContact O-CD2 3.36Å
156D97.9Very high95.5Very high16 Ų1635.1 Ų35.19%0.08618%0.179CC..  trans-71.7166.616281.9-67.1000111.1P117 E158 G159 L160 I161 F202P117-D156 WeakPolarHBondContact CG-O 3.32Å; D156-E158 PolarHBondContact O-N 2.87Å; D156-E158 WeakPolarHBondContact OD2-CB 3.31Å; D156-E158 PolarHBondContact OD2-N 2.9Å; D156-G159 PolarHBondContact O-N 2.95Å; D156-G159 WeakPolarHBondContact OD1-CA 3.35Å; D156-G159 PolarHBondContact OD1-N 2.63Å; D156-L160 PolarHBondContact OD1-N 3.16Å; D156-I161 HydrophobicContact CB-CD1 4.17Å; D156-I161 HydrophobicContact CB-CG1 3.51Å; D156-I161 VanDerWaalsContact CG-CG1 3.49Å; D156-I161 PolarHBondContact N-O 3.06Å; D156-I161 VanDerWaalsContact N-O 3.08Å; D156-I161 WeakPolarHBondContact OD1-CG1 3.07Å; D156-I161 PolarHBondContact OD1-N 2.82Å; D156-F202 HydrophobicContact CB-CD1 4.2Å; D156-F202 HydrophobicContact CB-CD2 4.18Å; D156-F202 HydrophobicContact CB-CE1 4.19Å; D156-F202 HydrophobicContact CB-CE2 4.14Å; D156-F202 HydrophobicContact CB-CG 4.17Å; D156-F202 HydrophobicContact CB-CZ 4.14Å
157P97.2Very high95.2Very high41 Ų4131.2 Ų31.227%0.26616%0.164SC..THydrogen-bonded Turntrans-63.4-23.1-176.9-22.935.1000115.1P117 F202 S203 N204P117-P157 WeakPolarHBondContact CG-O 2.95Å; P157-F202 HydrophobicContact CG-CB 4.34Å; P157-S203 WeakPolarHBondContact CG-O 3.36Å; P157-N204 WeakPolarHBondContact CB-O 3.32Å; P157-N204 WeakPolarHBondContact CG-O 3.27Å
158E97.2Very high95.2Very high131 Ų13131.2 Ų31.261%0.61217%0.165SC*.THydrogen-bonded Turntrans-90.4-7.3176.8-56.9-173.2167.600112.4V118 D156 L160V118-E158 WeakPolarHBondContact CG1-O 3.41Å; D156-E158 PolarHBondContact O-N 2.87Å; D156-E158 WeakPolarHBondContact OD2-CB 3.31Å; D156-E158 PolarHBondContact OD2-N 2.9Å; E158-L160 HydrophobicContact CB-CD1 4.12Å; E158-L160 HydrophobicContact CB-CG 3.96Å; E158-L160 PolarHBondContact O-N 3.22Å; E158-L160 WeakPolarHBondContact OE2-CD1 3.19Å
159G96.5Very high95.5Very high4 Ų427 Ų274%0.04115%0.145CC..SBendtrans64.219-17800000114D156 L176D156-G159 PolarHBondContact O-N 2.95Å; D156-G159 WeakPolarHBondContact OD1-CA 3.35Å; D156-G159 PolarHBondContact OD1-N 2.63Å; G159-L176 WeakPolarHBondContact O-CD2 3.29Å
160L96.9Very high95.8Very high85 Ų8528.6 Ų28.645%0.44515%0.149SC..SBendtrans-88-27.8-179.8-63.3-179.2000111.9D156 E158 L176D156-L160 PolarHBondContact OD1-N 3.16Å; E158-L160 HydrophobicContact CB-CD1 4.12Å; E158-L160 HydrophobicContact CB-CG 3.96Å; E158-L160 PolarHBondContact O-N 3.22Å; E158-L160 WeakPolarHBondContact OE2-CD1 3.19Å; L160-L176 VanDerWaalsContact O-CB 3.26Å; L160-L176 WeakPolarHBondContact O-CB 3.26Å; L160-L176 PolarHBondContact O-N 3.37Å
161I97.5Very high96Very high34 Ų3425.9 Ų25.917%0.17414%0.137CC..EExtended strand (participates in β ladder)trans-131.8166.2-179.672.6167000110.4D156 L173 Y174 F184 F202D156-I161 HydrophobicContact CB-CD1 4.17Å; D156-I161 HydrophobicContact CB-CG1 3.51Å; D156-I161 VanDerWaalsContact CG-CG1 3.49Å; D156-I161 PolarHBondContact N-O 3.06Å; D156-I161 VanDerWaalsContact N-O 3.08Å; D156-I161 WeakPolarHBondContact OD1-CG1 3.07Å; D156-I161 PolarHBondContact OD1-N 2.82Å; I161-L173 HydrophobicContact CD1-CD1 4.44Å; I161-Y174 CarbonylContact C-O 3.56Å; I161-Y174 WeakPolarHBondContact CA-O 3.21Å; I161-Y174 WeakPolarHBondContact CB-O 3.34Å; I161-F184 HydrophobicContact CB-CE1 4.18Å; I161-F184 HydrophobicContact CB-CZ 4.42Å; I161-F184 HydrophobicContact CD1-CE1 4.47Å; I161-F184 HydrophobicContact CD1-CZ 3.9Å; I161-F184 HydrophobicContact CG2-CE1 3.8Å; I161-F184 HydrophobicContact CG2-CZ 4.01Å; I161-F202 HydrophobicContact CD1-CE1 4.33Å; I161-F202 HydrophobicContact CD1-CZ 4.09Å; I161-F202 HydrophobicContact CG1-CZ 4.47Å
162F97.6Very high96.1Very high0 Ų028.4 Ų28.40%015%0.148CC..EExtended strand (participates in β ladder)trans-135.7149.5164.263.7-86.6000110.6I123 L133 M145 S154 F155 Y174 L176 F179I123-F162 HydrophobicContact CD1-CB 4.09Å; I123-F162 HydrophobicContact CD1-CD1 4.4Å; I123-F162 HydrophobicContact CD1-CD2 3.53Å; I123-F162 HydrophobicContact CD1-CE2 4.02Å; I123-F162 HydrophobicContact CD1-CG 3.75Å; L133-F162 HydrophobicContact CD1-CE1 4.4Å; M145-F162 HydrophobicContact CE-CE2 4.16Å; M145-F162 HydrophobicContact CE-CZ 4.19Å; M145-F162 HydrophobicContact SD-CE2 3.68Å; M145-F162 HydrophobicContact SD-CZ 3.43Å; M145-F162 WeakPolarHBondContact SD-CZ 3.47Å; S154-F162 CarbonylContact O-C 3.58Å; S154-F162 WeakPolarHBondContact O-CA 3.39Å; S154-F162 WeakPolarHBondContact O-CB 3.44Å; F155-F162 HydrophobicContact CD1-CB 4.07Å; F155-F162 HydrophobicContact CE1-CB 4.41Å; F162-Y174 HydrophobicContact CD2-CD2 4.18Å; F162-Y174 HydrophobicContact CE1-CG 4.4Å; F162-Y174 AromaticContact CE2-CD2 3.58Å; F162-Y174 HydrophobicContact CE2-CD2 3.58Å; F162-Y174 HydrophobicContact CE2-CE2 4.36Å; F162-Y174 AromaticContact CE2-CG 3.84Å; F162-Y174 HydrophobicContact CE2-CG 3.84Å; F162-Y174 HydrophobicContact CZ-CD1 4.47Å; F162-Y174 AromaticContact CZ-CD2 3.98Å; F162-Y174 HydrophobicContact CZ-CD2 3.98Å; F162-Y174 AromaticContact CZ-CG 3.72Å; F162-Y174 HydrophobicContact CZ-CG 3.72Å; F162-Y174 PolarHBondContact N-O 2.8Å; F162-Y174 PolarHBondContact O-N 3.04Å; F162-L176 HydrophobicContact CD1-CD1 3.97Å; F162-L176 HydrophobicContact CE1-CD1 4.12Å; F162-F179 HydrophobicContact CE1-CB 3.8Å; F162-F179 HydrophobicContact CE1-CG 4.37Å; F162-F179 HydrophobicContact CZ-CB 3.83Å; F162-F179 HydrophobicContact CZ-CG 4.37Å
163A97.9Very high96.2Very high0 Ų028.5 Ų28.50%015%0.148CC..EExtended strand (participates in β ladder)trans-95.3139.217000000109.8C153 S154 V171 K172 L173 L200 F202C153-A163 WeakPolarHBondContact CA-O 3.27Å; C153-A163 WeakPolarHBondContact CB-O 3.39Å; S154-A163 PolarHBondContact N-O 2.86Å; S154-A163 VanDerWaalsContact N-O 3.12Å; S154-A163 PolarHBondContact O-N 2.8Å; A163-V171 HydrophobicContact CB-CG1 4.12Å; A163-K172 CarbonylContact C-O 3.41Å; A163-K172 WeakPolarHBondContact CA-O 3.19Å; A163-L173 HydrophobicContact CB-CD2 3.52Å; A163-L200 HydrophobicContact CB-CD2 3.45Å; A163-L200 VanDerWaalsContact CB-CD2 3.45Å; A163-L200 HydrophobicContact CB-CG 4.31Å; A163-F202 HydrophobicContact CB-CE2 3.44Å; A163-F202 VanDerWaalsContact CB-CE2 3.44Å; A163-F202 HydrophobicContact CB-CZ 3.63Å
164A97.2Very high96.2Very high0 Ų028.7 Ų28.70%015%0.148CC..EExtended strand (participates in β ladder)trans-121.6122.1169.500000109.6I131 V152 K172 Y174I131-A164 HydrophobicContact CD1-CB 3.47Å; I131-A164 VanDerWaalsContact CD1-CB 3.47Å; V152-A164 CarbonylContact O-C 3.57Å; V152-A164 WeakPolarHBondContact O-CA 3.49Å; A164-K172 PolarHBondContact N-O 2.96Å; A164-K172 PolarHBondContact O-N 2.65Å; A164-Y174 HydrophobicContact CB-CD2 4.41Å; A164-Y174 HydrophobicContact CB-CE2 3.93Å
165G96.3Very high96.2Very high1 Ų131 Ų311%0.0116%0.159CC..EExtended strand (participates in β ladder)trans-83.6124167.500000110.1V152 M170V152-G165 PolarHBondContact N-O 2.87Å; V152-G165 PolarHBondContact O-N 2.97Å; G165-M170 WeakPolarHBondContact CA-O 3.3Å
166V92Very high96.1Very high14 Ų1432.1 Ų32.19%0.08517%0.166CC..EExtended strand (participates in β ladder)trans-120.5128.7-175.6-173.20000109.5L147 S168 E169 M170 K172L147-V166 HydrophobicContact CD1-CG2 4.48Å; L147-V166 HydrophobicContact CD2-CG1 4.47Å; L147-V166 HydrophobicContact CD2-CG2 3.89Å; V166-S168 PolarHBondContact O-N 2.92Å; V166-E169 PolarHBondContact O-N 2.88Å; V166-M170 PolarHBondContact N-O 3.4Å; V166-M170 PolarHBondContact O-N 3.18Å; V166-M170 VanDerWaalsContact O-N 3.14Å; V166-K172 HydrophobicContact CG2-CD 4.19Å
167N88.9Confident95.9Very high63 Ų6342.1 Ų42.134%0.33720%0.202SC..THydrogen-bonded Turntrans55.714.1178.4-62.9-13.2000115.5G149 E169G149-N167 WeakPolarHBondContact CA-OD1 3.36Å; G149-N167 PolarHBondContact N-OD1 2.91Å; N167-E169 HydrophobicContact CB-CB 4.41Å; N167-E169 HydrophobicContact CB-CG 4.32Å; N167-E169 PolarHBondContact O-N 3.17Å
168S92.5Very high95.8Very high17 Ų1741.6 Ų41.612%0.11920%0.2CC..THydrogen-bonded Turntrans59.725.5-169.3-470000113.9V166 E196 W197V166-S168 PolarHBondContact O-N 2.92Å; S168-E196 WeakPolarHBondContact OG-CA 3.32Å; S168-W197 VanDerWaalsContact C-CZ2 3.42Å; S168-W197 VanDerWaalsContact O-CE2 3.31Å; S168-W197 WeakPolarHBondContact O-CZ2 3.4Å; S168-W197 PolarHBondContact O-NE1 2.84Å; S168-W197 PolarHBondContact OG-N 2.94Å
169E93.4Very high95.6Very high55 Ų5537.1 Ų37.126%0.25718%0.178SC..THydrogen-bonded Turntrans-126.4-29-174.9-71.7178.6-173.800113.1V166 N167 M189 Y191V166-E169 PolarHBondContact O-N 2.88Å; N167-E169 HydrophobicContact CB-CB 4.41Å; N167-E169 HydrophobicContact CB-CG 4.32Å; N167-E169 PolarHBondContact O-N 3.17Å; E169-M189 PolarHBondContact O-N 3.27Å; E169-Y191 HydrophobicContact CG-CD2 3.28Å; E169-Y191 HydrophobicContact CG-CE2 4.07Å; E169-Y191 HydrophobicContact CG-CG 3.79Å; E169-Y191 WeakPolarHBondContact OE1-CD2 3.13Å; E169-Y191 WeakPolarHBondContact OE1-CE2 3.42Å; E169-Y191 VanDerWaalsContact OE1-CG 3.31Å
170M95.5Very high95.4Very high50 Ų5043 Ų4325%0.24621%0.208CC..EExtended strand (participates in β ladder)trans-136.4135.2-173.3-57.1-174.6-165.900111.3G165 V166 T186 F187 K188 W197G165-M170 WeakPolarHBondContact CA-O 3.3Å; V166-M170 PolarHBondContact N-O 3.4Å; V166-M170 PolarHBondContact O-N 3.18Å; V166-M170 VanDerWaalsContact O-N 3.14Å; M170-T186 HydrophobicContact CB-CG2 4.38Å; M170-T186 HydrophobicContact SD-CG2 3.99Å; M170-F187 VanDerWaalsContact CA-O 3.28Å; M170-F187 WeakPolarHBondContact CA-O 3.13Å; M170-K188 HydrophobicContact CE-CD 4.37Å; M170-K188 HydrophobicContact CE-CG 4.21Å; M170-K188 HydrophobicContact CG-CG 4.22Å; M170-K188 HydrophobicContact SD-CG 4.22Å; M170-W197 WeakPolarHBondContact O-CZ3 3.34Å
171V97.6Very high95.3Very high0 Ų047.2 Ų47.20%022%0.223CC..EExtended strand (participates in β ladder)trans-94.9123.4160.6179.80000107.4A163 L173 T186 F187 W197 L200 I209 I211 I221A163-V171 HydrophobicContact CB-CG1 4.12Å; V171-L173 HydrophobicContact CG1-CD2 3.98Å; V171-T186 WeakPolarHBondContact O-CA 3.49Å; V171-F187 HydrophobicContact CB-CB 4.39Å; V171-F187 HydrophobicContact CB-CD2 4.29Å; V171-F187 HydrophobicContact CG1-CD2 4.36Å; V171-F187 PolarHBondContact N-O 2.98Å; V171-F187 PolarHBondContact O-N 3.46Å; V171-W197 HydrophobicContact CG2-CH2 3.71Å; V171-W197 HydrophobicContact CG2-CZ3 3.58Å; V171-L200 HydrophobicContact CG2-CD1 4.23Å; V171-I209 HydrophobicContact CG1-CD1 4.12Å; V171-I211 HydrophobicContact CG2-CD1 3.77Å; V171-I211 HydrophobicContact CG2-CG1 4.41Å; V171-I221 HydrophobicContact CB-CD1 4.38Å; V171-I221 HydrophobicContact CG2-CD1 3.97Å
172K97.2Very high95.1Very high53 Ų5346.8 Ų46.823%0.2323%0.227CC..EExtended strand (participates in β ladder)trans-113.7131.3175.9-71.5-171.6167.9-165.80109.4A163 A164 V166 Y174 P183 A185 T186A163-K172 CarbonylContact C-O 3.41Å; A163-K172 WeakPolarHBondContact CA-O 3.19Å; A164-K172 PolarHBondContact N-O 2.96Å; A164-K172 PolarHBondContact O-N 2.65Å; V166-K172 HydrophobicContact CG2-CD 4.19Å; K172-Y174 HydrophobicContact CB-CD2 4.34Å; K172-Y174 HydrophobicContact CB-CE2 3.45Å; K172-Y174 VanDerWaalsContact CB-CE2 3.45Å; K172-Y174 HydrophobicContact CD-CE2 4.48Å; K172-Y174 VanDerWaalsContact CD-OH 3.3Å; K172-Y174 WeakPolarHBondContact CD-OH 3.4Å; K172-P183 HydrophobicContact CB-CB 3.97Å; K172-P183 HydrophobicContact CD-CB 4.38Å; K172-P183 HydrophobicContact CD-CG 4.02Å; K172-P183 HydrophobicContact CG-CB 4.35Å; K172-P183 HydrophobicContact CG-CG 4.4Å; K172-A185 WeakPolarHBondContact CA-O 3.42Å; K172-T186 HydrophobicContact CG-CG2 4.03Å
173L98.1Very high95.1Very high5 Ų548.9 Ų48.93%0.02624%0.241CC..EExtended strand (participates in β ladder)trans-105.3133.3178.1-53.1-173.7000110.1I161 A163 V171 P183 F184 A185 F187 F202 I209 A223I161-L173 HydrophobicContact CD1-CD1 4.44Å; A163-L173 HydrophobicContact CB-CD2 3.52Å; V171-L173 HydrophobicContact CG1-CD2 3.98Å; L173-P183 CarbonylContact O-C 3.53Å; L173-P183 WeakPolarHBondContact O-CA 3.22Å; L173-P183 VanDerWaalsContact O-CB 3.32Å; L173-P183 WeakPolarHBondContact O-CB 3.41Å; L173-F184 HydrophobicContact CB-CD1 4.38Å; L173-F184 HydrophobicContact CB-CE1 3.72Å; L173-F184 HydrophobicContact CB-CE2 3.9Å; L173-F184 HydrophobicContact CB-CZ 3.44Å; L173-F184 VanDerWaalsContact CB-CZ 3.44Å; L173-F184 HydrophobicContact CD1-CE2 4.16Å; L173-F184 HydrophobicContact CD1-CZ 4.09Å; L173-F184 HydrophobicContact CG-CZ 4.43Å; L173-F184 WeakPolarHBondContact O-CD1 3.28Å; L173-F184 PolarHBondContact O-N 3.47Å; L173-A185 HydrophobicContact CB-CB 4.18Å; L173-A185 HydrophobicContact CD1-CB 4.16Å; L173-A185 HydrophobicContact CG-CB 4.26Å; L173-A185 PolarHBondContact N-O 2.66Å; L173-F187 HydrophobicContact CD1-CE2 3.82Å; L173-F187 HydrophobicContact CD1-CZ 4.04Å; L173-F187 HydrophobicContact CG-CE2 4.23Å; L173-F202 HydrophobicContact CD2-CZ 4Å; L173-I209 HydrophobicContact CD2-CD1 3.97Å; L173-A223 WeakPolarHBondContact CD1-O 3.24Å
174Y97.8Very high95Very high11 Ų1154.7 Ų54.74%0.04327%0.266CS..EExtended strand (participates in β ladder)trans-126.1135.9-177.2-63.6-95.6000110M145 I161 F162 A164 K172 F179 G182 P183 F184M145-Y174 HydrophobicContact CE-CD1 3.69Å; M145-Y174 HydrophobicContact CE-CD2 4Å; M145-Y174 HydrophobicContact CE-CE1 3.25Å; M145-Y174 HydrophobicContact CE-CE2 3.62Å; M145-Y174 HydrophobicContact CE-CG 4.03Å; I161-Y174 CarbonylContact C-O 3.56Å; I161-Y174 WeakPolarHBondContact CA-O 3.21Å; I161-Y174 WeakPolarHBondContact CB-O 3.34Å; F162-Y174 HydrophobicContact CD2-CD2 4.18Å; F162-Y174 HydrophobicContact CE1-CG 4.4Å; F162-Y174 AromaticContact CE2-CD2 3.58Å; F162-Y174 HydrophobicContact CE2-CD2 3.58Å; F162-Y174 HydrophobicContact CE2-CE2 4.36Å; F162-Y174 AromaticContact CE2-CG 3.84Å; F162-Y174 HydrophobicContact CE2-CG 3.84Å; F162-Y174 HydrophobicContact CZ-CD1 4.47Å; F162-Y174 AromaticContact CZ-CD2 3.98Å; F162-Y174 HydrophobicContact CZ-CD2 3.98Å; F162-Y174 AromaticContact CZ-CG 3.72Å; F162-Y174 HydrophobicContact CZ-CG 3.72Å; F162-Y174 PolarHBondContact N-O 2.8Å; F162-Y174 PolarHBondContact O-N 3.04Å; A164-Y174 HydrophobicContact CB-CD2 4.41Å; A164-Y174 HydrophobicContact CB-CE2 3.93Å; K172-Y174 HydrophobicContact CB-CD2 4.34Å; K172-Y174 HydrophobicContact CB-CE2 3.45Å; K172-Y174 VanDerWaalsContact CB-CE2 3.45Å; K172-Y174 HydrophobicContact CD-CE2 4.48Å; K172-Y174 VanDerWaalsContact CD-OH 3.3Å; K172-Y174 WeakPolarHBondContact CD-OH 3.4Å; Y174-F179 HydrophobicContact CD1-CB 4.25Å; Y174-F179 HydrophobicContact CG-CB 4.48Å; Y174-G182 VanDerWaalsContact CE1-C 3.49Å; Y174-P183 HydrophobicContact CD1-CB 4.16Å; Y174-P183 HydrophobicContact CE1-CB 3.78Å; Y174-P183 HydrophobicContact CE1-CG 4.19Å; Y174-P183 VanDerWaalsContact CE1-N 3.26Å; Y174-P183 HydrophobicContact CE2-CB 4.15Å; Y174-F184 VanDerWaalsContact C-CE1 3.49Å
175D97.3Very high95.1Very high61 Ų6155.7 Ų55.733%0.32628%0.275SS..EExtended strand (participates in β ladder)trans-72.1126.3167.8174.9-68.8000108.1R177 S178 F179 F184D175-R177 PolarHBondContact O-N 3.16Å; D175-R177 WeakPolarHBondContact OD1-CA 3.37Å; D175-R177 WeakPolarHBondContact OD1-CB 3.25Å; D175-R177 PolarHBondContact OD1-N 3.39Å; D175-S178 WeakPolarHBondContact CB-OG 3.42Å; D175-S178 VanDerWaalsContact CG-OG 3.23Å; D175-S178 CarbonylContact O-C 3.43Å; D175-S178 PolarHBondContact O-N 2.89Å; D175-S178 VanDerWaalsContact O-N 3.14Å; D175-S178 PolarHBondContact OD1-N 2.8Å; D175-S178 PolarHBondContact OD1-OG 2.94Å; D175-F179 VanDerWaalsContact O-CA 3.31Å; D175-F179 WeakPolarHBondContact O-CA 3.22Å; D175-F179 WeakPolarHBondContact O-CB 3.45Å; D175-F179 PolarHBondContact O-N 2.93Å; D175-F184 HydrophobicContact CB-CD1 4.26Å
176L95.3Very high95.1Very high33 Ų3358.5 Ų58.517%0.17329%0.292CS..THydrogen-bonded Turntrans-63.5-28.7-173-176.161.6000112.8L133 F155 G159 L160 F162 S178 F179L133-L176 HydrophobicContact CD1-CD1 3.73Å; L133-L176 HydrophobicContact CD2-CD1 3.87Å; L133-L176 HydrophobicContact CG-CD1 4.46Å; F155-L176 HydrophobicContact CE1-CD1 3.85Å; F155-L176 HydrophobicContact CE1-CD2 3.89Å; F155-L176 HydrophobicContact CE1-CG 4.46Å; F155-L176 HydrophobicContact CZ-CD1 4.5Å; G159-L176 WeakPolarHBondContact O-CD2 3.29Å; L160-L176 VanDerWaalsContact O-CB 3.26Å; L160-L176 WeakPolarHBondContact O-CB 3.26Å; L160-L176 PolarHBondContact O-N 3.37Å; F162-L176 HydrophobicContact CD1-CD1 3.97Å; F162-L176 HydrophobicContact CE1-CD1 4.12Å; L176-S178 VanDerWaalsContact C-N 3.35Å; L176-F179 WeakPolarHBondContact O-CD1 3.43Å
177R94.1Very high95.4Very high227 Ų22759 Ų5986%0.85729%0.293SS*.THydrogen-bonded Turntrans-84.5-12.9-178.9-61.9-179.7175.7173.90.6112.8D175D175-R177 PolarHBondContact O-N 3.16Å; D175-R177 WeakPolarHBondContact OD1-CA 3.37Å; D175-R177 WeakPolarHBondContact OD1-CB 3.25Å; D175-R177 PolarHBondContact OD1-N 3.39Å
178S94.8Very high95.7Very high30 Ų3063.8 Ų63.821%0.2131%0.311CS..SBendtrans-146.130.5-173.353.80000113.5D175 L176 D180 K181D175-S178 WeakPolarHBondContact CB-OG 3.42Å; D175-S178 VanDerWaalsContact CG-OG 3.23Å; D175-S178 CarbonylContact O-C 3.43Å; D175-S178 PolarHBondContact O-N 2.89Å; D175-S178 VanDerWaalsContact O-N 3.14Å; D175-S178 PolarHBondContact OD1-N 2.8Å; D175-S178 PolarHBondContact OD1-OG 2.94Å; L176-S178 VanDerWaalsContact C-N 3.35Å; S178-D180 WeakPolarHBondContact CA-OD1 3.24Å; S178-D180 PolarHBondContact O-N 3.43Å; S178-K181 VanDerWaalsContact O-CB 3.32Å; S178-K181 WeakPolarHBondContact O-CB 3.27Å; S178-K181 PolarHBondContact O-N 2.95Å
179F93.7Very high95.7Very high37 Ų3764 Ų6416%0.16231%0.31CS..G310 helixtrans-61.7-25.3-178.470.4-87.7000113.2L133 M145 F162 Y174 D175 L176 K181 G182L133-F179 HydrophobicContact CD1-CD1 3.72Å; L133-F179 HydrophobicContact CD1-CE1 3.58Å; L133-F179 HydrophobicContact CD1-CE2 4.4Å; L133-F179 HydrophobicContact CD1-CG 4.21Å; L133-F179 HydrophobicContact CD1-CZ 3.97Å; M145-F179 HydrophobicContact CG-CD2 3.75Å; M145-F179 HydrophobicContact CG-CE2 4Å; M145-F179 HydrophobicContact SD-CD2 3.82Å; F162-F179 HydrophobicContact CE1-CB 3.8Å; F162-F179 HydrophobicContact CE1-CG 4.37Å; F162-F179 HydrophobicContact CZ-CB 3.83Å; F162-F179 HydrophobicContact CZ-CG 4.37Å; Y174-F179 HydrophobicContact CD1-CB 4.25Å; Y174-F179 HydrophobicContact CG-CB 4.48Å; D175-F179 VanDerWaalsContact O-CA 3.31Å; D175-F179 WeakPolarHBondContact O-CA 3.22Å; D175-F179 WeakPolarHBondContact O-CB 3.45Å; D175-F179 PolarHBondContact O-N 2.93Å; L176-F179 WeakPolarHBondContact O-CD1 3.43Å; F179-K181 PolarHBondContact O-N 2.94Å; F179-G182 PolarHBondContact O-N 3.14Å
180D91.9Very high95.4Very high126 Ų12669.1 Ų69.167%0.67433%0.334SS*.G310 helixtrans-63.3-23.417564.8-38.3000112.6S178 G182S178-D180 WeakPolarHBondContact CA-OD1 3.24Å; S178-D180 PolarHBondContact O-N 3.43Å; D180-G182 PolarHBondContact O-N 3.04Å
181K95Very high94.9Very high174 Ų17472.1 Ų72.176%0.75734%0.343SS*.G310 helixtrans-74.3-3.9172.2-58.2-176.7-175.3168.90113.5S178 F179S178-K181 VanDerWaalsContact O-CB 3.32Å; S178-K181 WeakPolarHBondContact O-CB 3.27Å; S178-K181 PolarHBondContact O-N 2.95Å; F179-K181 PolarHBondContact O-N 2.94Å
182G94.2Very high94.4Very high25 Ų2574.1 Ų74.126%0.25835%0.354SS..  trans89-177.6-17500000112.8Y174 F179 D180Y174-G182 VanDerWaalsContact CE1-C 3.49Å; F179-G182 PolarHBondContact O-N 3.14Å; D180-G182 PolarHBondContact O-N 3.04Å
183P96.3Very high93.8Very high44 Ų4481.8 Ų81.829%0.28638%0.382SS..  trans-74.5136.5-17531.6-36.1000111.3K172 L173 Y174 A185K172-P183 HydrophobicContact CB-CB 3.97Å; K172-P183 HydrophobicContact CD-CB 4.38Å; K172-P183 HydrophobicContact CD-CG 4.02Å; K172-P183 HydrophobicContact CG-CB 4.35Å; K172-P183 HydrophobicContact CG-CG 4.4Å; L173-P183 CarbonylContact O-C 3.53Å; L173-P183 WeakPolarHBondContact O-CA 3.22Å; L173-P183 VanDerWaalsContact O-CB 3.32Å; L173-P183 WeakPolarHBondContact O-CB 3.41Å; Y174-P183 HydrophobicContact CD1-CB 4.16Å; Y174-P183 HydrophobicContact CE1-CB 3.78Å; Y174-P183 HydrophobicContact CE1-CG 4.19Å; Y174-P183 VanDerWaalsContact CE1-N 3.26Å; Y174-P183 HydrophobicContact CE2-CB 4.15Å; P183-A185 VanDerWaalsContact C-N 3.33Å
184F97.3Very high93.3Very high122 Ų12287 Ų8754%0.53541%0.414SS..SBendtrans-79.5-19.9171.968.4-97.4000112.2I161 L173 Y174 D175I161-F184 HydrophobicContact CB-CE1 4.18Å; I161-F184 HydrophobicContact CB-CZ 4.42Å; I161-F184 HydrophobicContact CD1-CE1 4.47Å; I161-F184 HydrophobicContact CD1-CZ 3.9Å; I161-F184 HydrophobicContact CG2-CE1 3.8Å; I161-F184 HydrophobicContact CG2-CZ 4.01Å; L173-F184 HydrophobicContact CB-CD1 4.38Å; L173-F184 HydrophobicContact CB-CE1 3.72Å; L173-F184 HydrophobicContact CB-CE2 3.9Å; L173-F184 HydrophobicContact CB-CZ 3.44Å; L173-F184 VanDerWaalsContact CB-CZ 3.44Å; L173-F184 HydrophobicContact CD1-CE2 4.16Å; L173-F184 HydrophobicContact CD1-CZ 4.09Å; L173-F184 HydrophobicContact CG-CZ 4.43Å; L173-F184 WeakPolarHBondContact O-CD1 3.28Å; L173-F184 PolarHBondContact O-N 3.47Å; Y174-F184 VanDerWaalsContact C-CE1 3.49Å; D175-F184 HydrophobicContact CB-CD1 4.26Å
185A97.8Very high93Very high22 Ų2287 Ų8718%0.18242%0.415CS..EExtended strand (participates in β ladder)trans-140.2143.4172.600000111.1K172 L173 P183 F187K172-A185 WeakPolarHBondContact CA-O 3.42Å; L173-A185 HydrophobicContact CB-CB 4.18Å; L173-A185 HydrophobicContact CD1-CB 4.16Å; L173-A185 HydrophobicContact CG-CB 4.26Å; L173-A185 PolarHBondContact N-O 2.66Å; P183-A185 VanDerWaalsContact C-N 3.33Å; A185-F187 HydrophobicContact CB-CE1 4.13Å; A185-F187 HydrophobicContact CB-CZ 4.14Å
186T97.7Very high92.9Very high60 Ų6088.6 Ų88.637%0.36842%0.421SS..EExtended strand (participates in β ladder)trans-135.4116.9174.6-64.30000109.6M170 V171 K172M170-T186 HydrophobicContact CB-CG2 4.38Å; M170-T186 HydrophobicContact SD-CG2 3.99Å; V171-T186 WeakPolarHBondContact O-CA 3.49Å; K172-T186 HydrophobicContact CG-CG2 4.03Å
187F97.5Very high92.9Very high23 Ų2387.5 Ų87.510%0.10141%0.414CS..EExtended strand (participates in β ladder)trans-101.6112.5176.6-50.5-40.9000109.1M170 V171 L173 A185 I221 A223 G226M170-F187 VanDerWaalsContact CA-O 3.28Å; M170-F187 WeakPolarHBondContact CA-O 3.13Å; V171-F187 HydrophobicContact CB-CB 4.39Å; V171-F187 HydrophobicContact CB-CD2 4.29Å; V171-F187 HydrophobicContact CG1-CD2 4.36Å; V171-F187 PolarHBondContact N-O 2.98Å; V171-F187 PolarHBondContact O-N 3.46Å; L173-F187 HydrophobicContact CD1-CE2 3.82Å; L173-F187 HydrophobicContact CD1-CZ 4.04Å; L173-F187 HydrophobicContact CG-CE2 4.23Å; A185-F187 HydrophobicContact CB-CE1 4.13Å; A185-F187 HydrophobicContact CB-CZ 4.14Å; F187-I221 HydrophobicContact CD2-CD1 4.19Å; F187-A223 VanDerWaalsContact CE2-O 3.32Å; F187-A223 WeakPolarHBondContact CE2-O 3.49Å; F187-A223 WeakPolarHBondContact CZ-O 3.3Å; F187-G226 VanDerWaalsContact CD2-CA 3.42Å
188K95.9Very high93Very high165 Ų16577.5 Ų77.572%0.71738%0.378SS*.EExtended strand (participates in β ladder)trans-84.1132.1175-65.4-176-179.7178.80109.3M170M170-K188 HydrophobicContact CE-CD 4.37Å; M170-K188 HydrophobicContact CE-CG 4.21Å; M170-K188 HydrophobicContact CG-CG 4.22Å; M170-K188 HydrophobicContact SD-CG 4.22Å
189M91.9Very high93.1Very high22 Ų2276.6 Ų76.611%0.10837%0.374CS..  trans-113.3156.9175.7-57.9-167.880.100109.8E169 Y191 W197 I211 R219 I221 V228E169-M189 PolarHBondContact O-N 3.27Å; M189-Y191 PolarHBondContact O-N 2.83Å; M189-Y191 VanDerWaalsContact O-N 3.13Å; M189-W197 HydrophobicContact CB-CZ2 4.28Å; M189-W197 HydrophobicContact CG-CH2 4.31Å; M189-W197 HydrophobicContact CG-CZ2 4.25Å; M189-W197 HydrophobicContact SD-CH2 3.69Å; M189-W197 HydrophobicContact SD-CZ2 3.51Å; M189-W197 VanDerWaalsContact SD-CZ2 3.51Å; M189-I211 HydrophobicContact CE-CD1 3.85Å; M189-I211 HydrophobicContact SD-CD1 3.21Å; M189-I211 WeakPolarHBondContact SD-CD1 3.5Å; M189-R219 HydrophobicContact CE-CB 4.2Å; M189-R219 HydrophobicContact CE-CG 4.42Å; M189-I221 HydrophobicContact CE-CG2 3.74Å; M189-V228 HydrophobicContact CE-CG2 3.6Å
190Q87.7Confident93.2Very high161 Ų16175.1 Ų75.175%0.75237%0.368SS*.  trans-61.7119171.2-175.4178.93.400109D192 R219Q190-D192 PolarHBondContact O-N 2.93Å; Q190-R219 PolarHBondContact O-NH1 3Å
191Y84.9Confident93.5Very high114 Ų11471.1 Ų71.145%0.44734%0.344SS..  trans-62.1128.9174.3-179.6-131000110.2E169 M189 R193E169-Y191 HydrophobicContact CG-CD2 3.28Å; E169-Y191 HydrophobicContact CG-CE2 4.07Å; E169-Y191 HydrophobicContact CG-CG 3.79Å; E169-Y191 WeakPolarHBondContact OE1-CD2 3.13Å; E169-Y191 WeakPolarHBondContact OE1-CE2 3.42Å; E169-Y191 VanDerWaalsContact OE1-CG 3.31Å; M189-Y191 PolarHBondContact O-N 2.83Å; M189-Y191 VanDerWaalsContact O-N 3.13Å; Y191-R193 HydrophobicContact CD1-CG 3.88Å; Y191-R193 HydrophobicContact CE1-CB 4.44Å; Y191-R193 HydrophobicContact CE1-CG 3.24Å
192D85.8Confident93.7Very high42 Ų4263.5 Ų63.523%0.22531%0.311CS..  trans-117.9113.1174.8-168.2-27.8000108.8Q190 T194 C195 F217Q190-D192 PolarHBondContact O-N 2.93Å; D192-T194 PolarHBondContact O-N 2.89Å; D192-T194 WeakPolarHBondContact OD1-CB 3.21Å; D192-T194 WeakPolarHBondContact OD1-CG2 3.49Å; D192-T194 PolarHBondContact OD1-N 2.74Å; D192-T194 PolarHBondContact OD1-OG1 3.11Å; D192-C195 VanDerWaalsContact O-O 3.1Å; D192-F217 HydrophobicContact CB-CZ 4.39Å; D192-F217 WeakPolarHBondContact OD2-CE1 3.27Å; D192-F217 VanDerWaalsContact OD2-CZ 3.31Å; D192-F217 WeakPolarHBondContact OD2-CZ 3.39Å
193R84.9Confident93.9Very high214 Ų21462.3 Ų62.381%0.80830%0.299SS*.THydrogen-bonded Turntrans-70.6-11.1-179.1-71179.9-175.6-172.61113.3Y191Y191-R193 HydrophobicContact CD1-CG 3.88Å; Y191-R193 HydrophobicContact CE1-CB 4.44Å; Y191-R193 HydrophobicContact CE1-CG 3.24Å
194T87.7Confident93.9Very high115 Ų11564.9 Ų64.971%0.70631%0.31SS*.THydrogen-bonded Turntrans-89.3-12-17569.90000113.3D192D192-T194 PolarHBondContact O-N 2.89Å; D192-T194 WeakPolarHBondContact OD1-CB 3.21Å; D192-T194 WeakPolarHBondContact OD1-CG2 3.49Å; D192-T194 PolarHBondContact OD1-N 2.74Å; D192-T194 PolarHBondContact OD1-OG1 3.11Å
195C92.5Very high93.9Very high10 Ų1062.6 Ų62.67%0.06830%0.303CS..  trans-145.1157.8-177.271.90000112.7D192 N214 F217D192-C195 VanDerWaalsContact O-O 3.1Å; C195-N214 VanDerWaalsContact CA-OD1 3.3Å; C195-N214 WeakPolarHBondContact CA-OD1 3.29Å; C195-N214 WeakPolarHBondContact CB-OD1 3.3Å; C195-F217 VanDerWaalsContact SG-CZ 3.53Å
196E94Very high93.9Very high94 Ų9462.3 Ų62.344%0.43930%0.303SS..  trans-114.5153.1168.9-60.4-172.4152.200110K150 S168 T213 N214K150-E196 IonicContact NZ-OE2 2.64Å; S168-E196 WeakPolarHBondContact OG-CA 3.32Å; E196-T213 CarbonylContact O-C 3.52Å; E196-T213 WeakPolarHBondContact O-CA 3.36Å; E196-T213 WeakPolarHBondContact O-CB 3.35Å; E196-N214 PolarHBondContact N-OD1 2.76Å; E196-N214 PolarHBondContact O-N 3.33Å; E196-N214 PolarHBondContact O-OD1 2.9Å
197W95.9Very high93.9Very high10 Ų1065 Ų654%0.03831%0.309CS..EExtended strand (participates in β ladder)trans-73.4132.7171-61.21.3000109.9V152 S168 M170 V171 M189 I211 S212V152-W197 HydrophobicContact CG2-CB 4.1Å; V152-W197 HydrophobicContact CG2-CE3 4.14Å; S168-W197 VanDerWaalsContact C-CZ2 3.42Å; S168-W197 VanDerWaalsContact O-CE2 3.31Å; S168-W197 WeakPolarHBondContact O-CZ2 3.4Å; S168-W197 PolarHBondContact O-NE1 2.84Å; S168-W197 PolarHBondContact OG-N 2.94Å; M170-W197 WeakPolarHBondContact O-CZ3 3.34Å; V171-W197 HydrophobicContact CG2-CH2 3.71Å; V171-W197 HydrophobicContact CG2-CZ3 3.58Å; M189-W197 HydrophobicContact CB-CZ2 4.28Å; M189-W197 HydrophobicContact CG-CH2 4.31Å; M189-W197 HydrophobicContact CG-CZ2 4.25Å; M189-W197 HydrophobicContact SD-CH2 3.69Å; M189-W197 HydrophobicContact SD-CZ2 3.51Å; M189-W197 VanDerWaalsContact SD-CZ2 3.51Å; W197-I211 HydrophobicContact CB-CG2 4.3Å; W197-I211 HydrophobicContact CD2-CG2 3.51Å; W197-I211 HydrophobicContact CE3-CG2 4.03Å; W197-I211 HydrophobicContact CG-CG2 3.62Å; W197-I211 HydrophobicContact CH2-CD1 4.11Å; W197-I211 HydrophobicContact CZ2-CD1 4.22Å; W197-I211 HydrophobicContact CZ2-CG2 4.41Å; W197-I211 HydrophobicContact CZ3-CD1 4.38Å; W197-S212 CarbonylContact C-O 3.54Å; W197-S212 WeakPolarHBondContact CA-O 3.11Å
198T95.8Very high94Very high17 Ų1764.9 Ų64.910%0.10431%0.31CS..EExtended strand (participates in β ladder)trans-110-20.9-177.752.70000112.5S212 T213 N214 T242 L243T198-S212 PolarHBondContact N-O 3.12Å; T198-S212 VanDerWaalsContact OG1-CB 3.3Å; T198-S212 WeakPolarHBondContact OG1-CB 3.27Å; T198-S212 PolarHBondContact OG1-O 2.93Å; T198-T213 PolarHBondContact OG1-N 2.9Å; T198-N214 HydrophobicContact CG2-CB 3.71Å; T198-N214 VanDerWaalsContact CG2-N 3.34Å; T198-T242 HydrophobicContact CG2-CG2 3.83Å; T198-L243 PolarHBondContact OG1-O 3.24Å
199G96Very high94.1Very high11 Ų1157 Ų5711%0.11328%0.275CS..EExtended strand (participates in β ladder)trans-162.1155.9-179.600000111.9S212G199-S212 PolarHBondContact N-O 2.86Å; G199-S212 PolarHBondContact O-N 2.96Å
200L97.4Very high94.4Very high7 Ų756 Ų564%0.03727%0.27CS..EExtended strand (participates in β ladder)trans-138.3130.5177-165.168.1000107V152 S154 A163 V171 I209 L210 I211V152-L200 HydrophobicContact CB-CB 4.24Å; V152-L200 HydrophobicContact CG2-CB 3.95Å; S154-L200 WeakPolarHBondContact CB-O 3.42Å; A163-L200 HydrophobicContact CB-CD2 3.45Å; A163-L200 VanDerWaalsContact CB-CD2 3.45Å; A163-L200 HydrophobicContact CB-CG 4.31Å; V171-L200 HydrophobicContact CG2-CD1 4.23Å; L200-I209 HydrophobicContact CD1-CG2 3.45Å; L200-I209 VanDerWaalsContact CD1-CG2 3.45Å; L200-I209 HydrophobicContact CG-CG2 4.02Å; L200-L210 WeakPolarHBondContact CA-O 3.37Å; L200-I211 HydrophobicContact CD1-CG1 3.6Å
201K97.9Very high94.9Very high42 Ų4248.3 Ų48.318%0.18323%0.234CC..EExtended strand (participates in β ladder)trans-143.5139.5177.9-71.2-174.9178.5163.10110.5I209 L210 E244 A245 F247K201-I209 CarbonylContact O-C 3.59Å; K201-I209 WeakPolarHBondContact O-CA 3.42Å; K201-L210 PolarHBondContact N-O 3.32Å; K201-L210 PolarHBondContact O-N 3.27Å; K201-E244 WeakPolarHBondContact CE-OE1 3.38Å; K201-E244 IonicContact NZ-OE1 3.82Å; K201-E244 PolarHBondContact NZ-OE1 2.64Å; K201-A245 PolarHBondContact NZ-O 2.81Å; K201-F247 HydrophobicContact CB-CE2 4.5Å
202F98.4Very high95.5Very high14 Ų1443 Ų436%0.06121%0.214CC..EExtended strand (participates in β ladder)trans-77.5151.7163.4-72.6-95.7000110.4F155 D156 P157 I161 A163 L173 L208 I209 A223F155-F202 WeakPolarHBondContact O-CD2 3.36Å; D156-F202 HydrophobicContact CB-CD1 4.2Å; D156-F202 HydrophobicContact CB-CD2 4.18Å; D156-F202 HydrophobicContact CB-CE1 4.19Å; D156-F202 HydrophobicContact CB-CE2 4.14Å; D156-F202 HydrophobicContact CB-CG 4.17Å; D156-F202 HydrophobicContact CB-CZ 4.14Å; P157-F202 HydrophobicContact CG-CB 4.34Å; I161-F202 HydrophobicContact CD1-CE1 4.33Å; I161-F202 HydrophobicContact CD1-CZ 4.09Å; I161-F202 HydrophobicContact CG1-CZ 4.47Å; A163-F202 HydrophobicContact CB-CE2 3.44Å; A163-F202 VanDerWaalsContact CB-CE2 3.44Å; A163-F202 HydrophobicContact CB-CZ 3.63Å; L173-F202 HydrophobicContact CD2-CZ 4Å; F202-L208 CarbonylContact C-O 3.55Å; F202-L208 WeakPolarHBondContact CA-O 3.37Å; F202-I209 HydrophobicContact CD1-CD1 4.23Å; F202-I209 HydrophobicContact CD1-CG1 3.62Å; F202-I209 HydrophobicContact CE1-CD1 3.62Å; F202-I209 HydrophobicContact CE1-CG1 3.55Å; F202-I209 HydrophobicContact CG-CG1 4.24Å; F202-I209 HydrophobicContact CZ-CD1 3.91Å; F202-I209 HydrophobicContact CZ-CG1 4.13Å; F202-A223 HydrophobicContact CD1-CB 4.39Å; F202-A223 HydrophobicContact CE1-CB 4.26Å
203S98.2Very high96Very high0 Ų041 Ų410%020%0.203CC..  trans-66.3153.716057.90000109.9P157 D205 G206 K207 L208P157-S203 WeakPolarHBondContact CG-O 3.36Å; S203-D205 WeakPolarHBondContact CB-OD1 3.48Å; S203-D205 PolarHBondContact O-N 3.42Å; S203-D205 VanDerWaalsContact O-N 3.17Å; S203-D205 PolarHBondContact OG-OD1 3.2Å; S203-G206 WeakPolarHBondContact O-CA 3.38Å; S203-G206 PolarHBondContact O-N 3.15Å; S203-K207 PolarHBondContact OG-N 3.33Å; S203-L208 PolarHBondContact N-O 3.48Å; S203-L208 PolarHBondContact OG-N 3.47Å; S203-L208 PolarHBondContact OG-O 3.13Å
204N96.9Very high96.5Very high98 Ų9832 Ų3252%0.52417%0.171SC..THydrogen-bonded Turntrans-64.4-21.2-178.7-69.9-14.6000113.3P157 G206 P249 S251P157-N204 WeakPolarHBondContact CB-O 3.32Å; P157-N204 WeakPolarHBondContact CG-O 3.27Å; N204-G206 VanDerWaalsContact C-N 3.34Å; N204-P249 WeakPolarHBondContact ND2-CA 3.49Å; N204-P249 PolarHBondContact ND2-O 3.11Å; N204-S251 PolarHBondContact N-OG 3.09Å
205D97.2Very high96.8Very high73 Ų7327 Ų2739%0.3914%0.142SC..THydrogen-bonded Turntrans-89.82.8173.276.6-17.7000113.7S203 K207 S251S203-D205 WeakPolarHBondContact CB-OD1 3.48Å; S203-D205 PolarHBondContact O-N 3.42Å; S203-D205 VanDerWaalsContact O-N 3.17Å; S203-D205 PolarHBondContact OG-OD1 3.2Å; D205-K207 PolarHBondContact O-N 2.73Å; D205-K207 VanDerWaalsContact O-N 3.14Å; D205-K207 PolarHBondContact OD1-N 3.04Å; D205-K207 WeakPolarHBondContact OD2-CD 3.28Å; D205-K207 WeakPolarHBondContact OD2-CG 3.16Å; D205-K207 IonicContact OD2-NZ 2.77Å; D205-K207 PolarHBondContact OD2-NZ 2.93Å; D205-S251 PolarHBondContact N-OG 2.97Å
206G97.7Very high96.9Very high16 Ų1629.1 Ų29.117%0.16516%0.158CC..SBendtrans72.2-0.517600000115.2S203 N204 A223S203-G206 WeakPolarHBondContact O-CA 3.38Å; S203-G206 PolarHBondContact O-N 3.15Å; N204-G206 VanDerWaalsContact C-N 3.34Å; G206-A223 VanDerWaalsContact O-CB 3.26Å; G206-A223 WeakPolarHBondContact O-CB 3.33Å
207K98.1Very high97Very high116 Ų11626.4 Ų26.450%0.50414%0.144SC..SBendtrans-83-20.9-172.7-58.5-166.8-164.81070114.3S203 D205 A223 F224S203-K207 PolarHBondContact OG-N 3.33Å; D205-K207 PolarHBondContact O-N 2.73Å; D205-K207 VanDerWaalsContact O-N 3.14Å; D205-K207 PolarHBondContact OD1-N 3.04Å; D205-K207 WeakPolarHBondContact OD2-CD 3.28Å; D205-K207 WeakPolarHBondContact OD2-CG 3.16Å; D205-K207 IonicContact OD2-NZ 2.77Å; D205-K207 PolarHBondContact OD2-NZ 2.93Å; K207-A223 VanDerWaalsContact C-CB 3.48Å; K207-A223 WeakPolarHBondContact O-CB 3.37Å; K207-A223 PolarHBondContact O-N 3.25Å; K207-F224 HydrophobicContact CB-CE2 4.46Å; K207-F224 HydrophobicContact CG-CE2 4.37Å
208L98.4Very high97.1Very high21 Ų2125.9 Ų25.911%0.1114%0.143CC..EExtended strand (participates in β ladder)trans-129.3150.8-171.9-54.6170000110.9F202 S203 L220 I221 M229 F247F202-L208 CarbonylContact C-O 3.55Å; F202-L208 WeakPolarHBondContact CA-O 3.37Å; S203-L208 PolarHBondContact N-O 3.48Å; S203-L208 PolarHBondContact OG-N 3.47Å; S203-L208 PolarHBondContact OG-O 3.13Å; L208-L220 HydrophobicContact CB-CD1 3.88Å; L208-L220 HydrophobicContact CD1-CD1 4.18Å; L208-L220 HydrophobicContact CD1-CD2 4.19Å; L208-L220 HydrophobicContact CD1-CG 4.45Å; L208-L220 HydrophobicContact CG-CD1 4.49Å; L208-I221 CarbonylContact C-O 3.54Å; L208-I221 WeakPolarHBondContact CA-O 3.2Å; L208-M229 HydrophobicContact CD2-CE 4.29Å; L208-M229 HydrophobicContact CD2-SD 3.22Å; L208-M229 WeakPolarHBondContact CD2-SD 3.39Å; L208-F247 HydrophobicContact CB-CE1 4.49Å; L208-F247 HydrophobicContact CB-CZ 4.16Å; L208-F247 HydrophobicContact CD1-CE1 4.44Å
209I98.5Very high97.2Very high0 Ų026.5 Ų26.50%014%0.143CC..EExtended strand (participates in β ladder)trans-120.6127169.2-62.4168.7000108.3V171 L173 L200 K201 F202 I211 I221 A223V171-I209 HydrophobicContact CG1-CD1 4.12Å; L173-I209 HydrophobicContact CD2-CD1 3.97Å; L200-I209 HydrophobicContact CD1-CG2 3.45Å; L200-I209 VanDerWaalsContact CD1-CG2 3.45Å; L200-I209 HydrophobicContact CG-CG2 4.02Å; K201-I209 CarbonylContact O-C 3.59Å; K201-I209 WeakPolarHBondContact O-CA 3.42Å; F202-I209 HydrophobicContact CD1-CD1 4.23Å; F202-I209 HydrophobicContact CD1-CG1 3.62Å; F202-I209 HydrophobicContact CE1-CD1 3.62Å; F202-I209 HydrophobicContact CE1-CG1 3.55Å; F202-I209 HydrophobicContact CG-CG1 4.24Å; F202-I209 HydrophobicContact CZ-CD1 3.91Å; F202-I209 HydrophobicContact CZ-CG1 4.13Å; I209-I211 HydrophobicContact CG2-CG1 4.4Å; I209-I221 HydrophobicContact CB-CD1 4.11Å; I209-I221 HydrophobicContact CB-CG1 3.66Å; I209-I221 HydrophobicContact CD1-CD1 4.46Å; I209-I221 HydrophobicContact CG2-CD1 4.34Å; I209-I221 HydrophobicContact CG2-CG1 4.26Å; I209-I221 PolarHBondContact N-O 2.87Å; I209-I221 PolarHBondContact O-N 2.91Å; I209-A223 HydrophobicContact CD1-CB 4.06Å; I209-A223 HydrophobicContact CG1-CB 3.86Å
210L98.6Very high97.3Very high0 Ų026 Ų260%014%0.137CC..EExtended strand (participates in β ladder)trans-98.5126.5174.3-179.461.8000110L200 K201 I218 L220 A245 F247 I254L200-L210 WeakPolarHBondContact CA-O 3.37Å; K201-L210 PolarHBondContact N-O 3.32Å; K201-L210 PolarHBondContact O-N 3.27Å; L210-I218 HydrophobicContact CD1-CB 4.48Å; L210-I218 HydrophobicContact CD1-CD1 4.19Å; L210-I218 HydrophobicContact CD1-CG1 4.49Å; L210-L220 HydrophobicContact CB-CD1 4.47Å; L210-L220 HydrophobicContact CD1-CD1 4.47Å; L210-A245 HydrophobicContact CD2-CB 3.69Å; L210-A245 HydrophobicContact CG-CB 4.26Å; L210-F247 HydrophobicContact CB-CD2 4.33Å; L210-F247 HydrophobicContact CB-CE2 3.39Å; L210-F247 HydrophobicContact CB-CZ 3.52Å; L210-F247 HydrophobicContact CD2-CD2 4.24Å; L210-F247 HydrophobicContact CD2-CE2 4.07Å; L210-F247 HydrophobicContact CD2-CZ 4.36Å; L210-F247 HydrophobicContact CG-CE2 4.38Å; L210-F247 HydrophobicContact CG-CZ 4.48Å; L210-I254 HydrophobicContact CD1-CG1 4.42Å; L210-I254 HydrophobicContact CD1-CG2 3.92Å; L210-I254 HydrophobicContact CD2-CG2 4.04Å
211I97.9Very high97.4Very high0 Ų025.6 Ų25.60%014%0.136CC..EExtended strand (participates in β ladder)trans-110.6112.1177.7-58.3169.7000107.9V171 M189 W197 L200 I209 T213 I218 R219 I221V171-I211 HydrophobicContact CG2-CD1 3.77Å; V171-I211 HydrophobicContact CG2-CG1 4.41Å; M189-I211 HydrophobicContact CE-CD1 3.85Å; M189-I211 HydrophobicContact SD-CD1 3.21Å; M189-I211 WeakPolarHBondContact SD-CD1 3.5Å; W197-I211 HydrophobicContact CB-CG2 4.3Å; W197-I211 HydrophobicContact CD2-CG2 3.51Å; W197-I211 HydrophobicContact CE3-CG2 4.03Å; W197-I211 HydrophobicContact CG-CG2 3.62Å; W197-I211 HydrophobicContact CH2-CD1 4.11Å; W197-I211 HydrophobicContact CZ2-CD1 4.22Å; W197-I211 HydrophobicContact CZ2-CG2 4.41Å; W197-I211 HydrophobicContact CZ3-CD1 4.38Å; L200-I211 HydrophobicContact CD1-CG1 3.6Å; I209-I211 HydrophobicContact CG2-CG1 4.4Å; I211-T213 HydrophobicContact CG2-CG2 4.45Å; I211-I218 WeakPolarHBondContact O-CA 3.3Å; I211-I218 WeakPolarHBondContact O-CB 3.1Å; I211-R219 HydrophobicContact CB-CB 4.37Å; I211-R219 PolarHBondContact N-O 3.17Å; I211-R219 PolarHBondContact O-N 3.14Å; I211-I221 HydrophobicContact CD1-CD1 4.19Å; I211-I221 HydrophobicContact CD1-CG2 4.27Å
212S97.5Very high97.4Very high2 Ų225.2 Ų25.21%0.01414%0.135CC..EExtended strand (participates in β ladder)trans-85.6142.8171.9-57.60000109.8W197 T198 G199 A245W197-S212 CarbonylContact C-O 3.54Å; W197-S212 WeakPolarHBondContact CA-O 3.11Å; T198-S212 PolarHBondContact N-O 3.12Å; T198-S212 VanDerWaalsContact OG1-CB 3.3Å; T198-S212 WeakPolarHBondContact OG1-CB 3.27Å; T198-S212 PolarHBondContact OG1-O 2.93Å; G199-S212 PolarHBondContact N-O 2.86Å; G199-S212 PolarHBondContact O-N 2.96Å; S212-A245 WeakPolarHBondContact OG-CB 3.38Å; S212-A245 PolarHBondContact OG-N 3.11Å
213T96.3Very high97.4Very high1 Ų124.8 Ų24.81%0.00614%0.135CC..EExtended strand (participates in β ladder)trans-128.9159.1175.784.10000110.4E196 T198 I211 G215 F217E196-T213 CarbonylContact O-C 3.52Å; E196-T213 WeakPolarHBondContact O-CA 3.36Å; E196-T213 WeakPolarHBondContact O-CB 3.35Å; T198-T213 PolarHBondContact OG1-N 2.9Å; I211-T213 HydrophobicContact CG2-CG2 4.45Å; T213-G215 PolarHBondContact O-N 2.93Å; T213-G215 WeakPolarHBondContact OG1-CA 3.38Å; T213-G215 PolarHBondContact OG1-N 2.87Å; T213-F217 HydrophobicContact CG2-CD2 4.49Å; T213-F217 HydrophobicContact CG2-CE2 4.15Å; T213-F217 PolarHBondContact OG1-O 2.76Å
214N95.7Very high97.3Very high24 Ų2432.1 Ų32.113%0.12817%0.167CC..SBendtrans-805.2165.669.1-7.9000112.1C195 E196 T198 N237 A240C195-N214 VanDerWaalsContact CA-OD1 3.3Å; C195-N214 WeakPolarHBondContact CA-OD1 3.29Å; C195-N214 WeakPolarHBondContact CB-OD1 3.3Å; E196-N214 PolarHBondContact N-OD1 2.76Å; E196-N214 PolarHBondContact O-N 3.33Å; E196-N214 PolarHBondContact O-OD1 2.9Å; T198-N214 HydrophobicContact CG2-CB 3.71Å; T198-N214 VanDerWaalsContact CG2-N 3.34Å; N214-N237 VanDerWaalsContact C-ND2 3.3Å; N214-N237 PolarHBondContact O-ND2 2.9Å; N214-A240 HydrophobicContact CB-CB 4.33Å; N214-A240 WeakPolarHBondContact O-CA 3.03Å; N214-A240 WeakPolarHBondContact O-CB 3.21Å
215G94.7Very high97.4Very high10 Ų1034.7 Ų34.710%0.10317%0.173CC..SBendtrans-80-171168.900000111.9T213 F217 Y235 N237T213-G215 PolarHBondContact O-N 2.93Å; T213-G215 WeakPolarHBondContact OG1-CA 3.38Å; T213-G215 PolarHBondContact OG1-N 2.87Å; G215-F217 VanDerWaalsContact C-N 3.27Å; G215-F217 PolarHBondContact O-N 2.83Å; G215-Y235 PolarHBondContact O-OH 3.1Å; G215-N237 WeakPolarHBondContact O-CB 3.43Å; G215-N237 PolarHBondContact O-ND2 3.23Å
216S94.7Very high97.4Very high56 Ų5631.9 Ų31.939%0.39216%0.162SC..SBendtrans-92.623.3175.5-61.90000113.1G233 N237S216-G233 WeakPolarHBondContact O-CA 3.41Å; S216-N237 PolarHBondContact OG-O 2.88Å
217F96.2Very high97.3Very high36 Ų3635.3 Ų35.316%0.15818%0.179CC..EExtended strand (participates in β ladder)trans-146.3155.6173.865.5-93.6000113.2D192 C195 T213 G215 R219 T231 F232 Y235D192-F217 HydrophobicContact CB-CZ 4.39Å; D192-F217 WeakPolarHBondContact OD2-CE1 3.27Å; D192-F217 VanDerWaalsContact OD2-CZ 3.31Å; D192-F217 WeakPolarHBondContact OD2-CZ 3.39Å; C195-F217 VanDerWaalsContact SG-CZ 3.53Å; T213-F217 HydrophobicContact CG2-CD2 4.49Å; T213-F217 HydrophobicContact CG2-CE2 4.15Å; T213-F217 PolarHBondContact OG1-O 2.76Å; G215-F217 VanDerWaalsContact C-N 3.27Å; G215-F217 PolarHBondContact O-N 2.83Å; F217-R219 HydrophobicContact CD2-CG 4.18Å; F217-R219 HydrophobicContact CE2-CG 4.32Å; F217-T231 HydrophobicContact CB-CG2 3.92Å; F217-T231 HydrophobicContact CD2-CG2 3.93Å; F217-T231 HydrophobicContact CG-CG2 4.13Å; F217-F232 CarbonylContact C-O 3.57Å; F217-F232 WeakPolarHBondContact CA-O 3.46Å; F217-F232 WeakPolarHBondContact CB-O 3.41Å; F217-Y235 WeakPolarHBondContact CA-OH 3.37Å; F217-Y235 PolarHBondContact N-OH 2.81Å; F217-Y235 PolarHBondContact O-OH 2.85Å; F217-Y235 VanDerWaalsContact O-OH 3.14Å
218I97.5Very high97.3Very high0 Ų032.7 Ų32.70%017%0.173CC..EExtended strand (participates in β ladder)trans-125154.8168.957.8-177.3000109.3L210 I211 T231 F232 Y235 A245 I254 I256 W266L210-I218 HydrophobicContact CD1-CB 4.48Å; L210-I218 HydrophobicContact CD1-CD1 4.19Å; L210-I218 HydrophobicContact CD1-CG1 4.49Å; I211-I218 WeakPolarHBondContact O-CA 3.3Å; I211-I218 WeakPolarHBondContact O-CB 3.1Å; I218-T231 CarbonylContact O-C 3.47Å; I218-T231 WeakPolarHBondContact O-CA 2.96Å; I218-F232 HydrophobicContact CD1-CB 4.28Å; I218-F232 HydrophobicContact CD1-CD2 4.26Å; I218-F232 HydrophobicContact CG1-CB 3.74Å; I218-F232 HydrophobicContact CG1-CD2 4.01Å; I218-F232 HydrophobicContact CG1-CG 4.38Å; I218-F232 PolarHBondContact N-O 3.03Å; I218-F232 PolarHBondContact O-N 2.88Å; I218-Y235 WeakPolarHBondContact CG2-OH 3.41Å; I218-A245 HydrophobicContact CD1-CB 3.74Å; I218-A245 HydrophobicContact CG2-CB 4.33Å; I218-I254 HydrophobicContact CD1-CG2 3.57Å; I218-I256 HydrophobicContact CD1-CB 4.23Å; I218-I256 HydrophobicContact CD1-CD1 4.3Å; I218-I256 HydrophobicContact CG2-CD1 3.59Å; I218-W266 HydrophobicContact CD1-CZ3 4.37Å
219R97.6Very high97.3Very high29 Ų2935.6 Ų35.611%0.10919%0.187CC..EExtended strand (participates in β ladder)trans-118.8138.4-178-63.8-1751801721.9110.9M189 Q190 I211 F217 T231M189-R219 HydrophobicContact CE-CB 4.2Å; M189-R219 HydrophobicContact CE-CG 4.42Å; Q190-R219 PolarHBondContact O-NH1 3Å; I211-R219 HydrophobicContact CB-CB 4.37Å; I211-R219 PolarHBondContact N-O 3.17Å; I211-R219 PolarHBondContact O-N 3.14Å; F217-R219 HydrophobicContact CD2-CG 4.18Å; F217-R219 HydrophobicContact CE2-CG 4.32Å; R219-T231 HydrophobicContact CG-CG2 4.2Å
220L98.4Very high97.2Very high0 Ų037.6 Ų37.60%020%0.196CC..EExtended strand (participates in β ladder)trans-112.2123171.8-174.571.3000108.2L208 L210 M229 H230 F232 F247 I254L208-L220 HydrophobicContact CB-CD1 3.88Å; L208-L220 HydrophobicContact CD1-CD1 4.18Å; L208-L220 HydrophobicContact CD1-CD2 4.19Å; L208-L220 HydrophobicContact CD1-CG 4.45Å; L208-L220 HydrophobicContact CG-CD1 4.49Å; L210-L220 HydrophobicContact CB-CD1 4.47Å; L210-L220 HydrophobicContact CD1-CD1 4.47Å; L220-M229 PolarHBondContact O-N 2.88Å; L220-H230 HydrophobicContact CB-CB 4.39Å; L220-H230 PolarHBondContact N-O 2.94Å; L220-H230 PolarHBondContact O-N 2.98Å; L220-F232 HydrophobicContact CB-CE2 3.79Å; L220-F232 HydrophobicContact CD2-CE2 4.06Å; L220-F232 HydrophobicContact CD2-CZ 4.16Å; L220-F247 HydrophobicContact CD1-CE1 3.6Å; L220-F247 HydrophobicContact CD1-CZ 3.53Å; L220-I254 HydrophobicContact CD1-CD1 4.42Å; L220-I254 HydrophobicContact CD1-CG1 4.39Å; L220-I254 HydrophobicContact CD2-CD1 3.96Å
221I98.2Very high97.2Very high0 Ų041.4 Ų41.40%022%0.219CC..EExtended strand (participates in β ladder)trans-122.4150.9-178.173172.9000110.9V171 F187 M189 L208 I209 I211 A223 V227 V228V171-I221 HydrophobicContact CB-CD1 4.38Å; V171-I221 HydrophobicContact CG2-CD1 3.97Å; F187-I221 HydrophobicContact CD2-CD1 4.19Å; M189-I221 HydrophobicContact CE-CG2 3.74Å; L208-I221 CarbonylContact C-O 3.54Å; L208-I221 WeakPolarHBondContact CA-O 3.2Å; I209-I221 HydrophobicContact CB-CD1 4.11Å; I209-I221 HydrophobicContact CB-CG1 3.66Å; I209-I221 HydrophobicContact CD1-CD1 4.46Å; I209-I221 HydrophobicContact CG2-CD1 4.34Å; I209-I221 HydrophobicContact CG2-CG1 4.26Å; I209-I221 PolarHBondContact N-O 2.87Å; I209-I221 PolarHBondContact O-N 2.91Å; I211-I221 HydrophobicContact CD1-CD1 4.19Å; I211-I221 HydrophobicContact CD1-CG2 4.27Å; I221-A223 PolarHBondContact O-N 2.88Å; I221-V227 CarbonylContact C-O 3.56Å; I221-V227 VanDerWaalsContact CA-O 3.23Å; I221-V227 WeakPolarHBondContact CA-O 3.33Å; I221-V228 HydrophobicContact CG2-CB 4.45Å; I221-V228 HydrophobicContact CG2-CG2 3.97Å
222D98.2Very high97.2Very high33 Ų3341.6 Ų41.618%0.17622%0.22CC..EExtended strand (participates in β ladder)trans-65.4125.2168.4-179.7-56000109.3F224 K225 G226 V227 M229D222-F224 VanDerWaalsContact C-N 3.28Å; D222-F224 PolarHBondContact O-N 3.01Å; D222-F224 WeakPolarHBondContact OD1-CA 3.18Å; D222-F224 WeakPolarHBondContact OD1-CB 3.49Å; D222-F224 PolarHBondContact OD1-N 2.71Å; D222-K225 HydrophobicContact CB-CB 4.37Å; D222-K225 PolarHBondContact OD1-N 2.75Å; D222-G226 VanDerWaalsContact O-CA 3.24Å; D222-G226 WeakPolarHBondContact O-CA 3.29Å; D222-G226 PolarHBondContact O-N 3.49Å; D222-V227 PolarHBondContact N-O 3.36Å; D222-M229 HydrophobicContact CB-CG 4.48Å; D222-M229 HydrophobicContact CB-SD 4.4Å
223A98.1Very high97.1Very high6 Ų642.7 Ų42.75%0.0523%0.232CC..THydrogen-bonded Turntrans-69.8-22.8-174.900000113.7L173 F187 F202 G206 K207 I209 I221L173-A223 WeakPolarHBondContact CD1-O 3.24Å; F187-A223 VanDerWaalsContact CE2-O 3.32Å; F187-A223 WeakPolarHBondContact CE2-O 3.49Å; F187-A223 WeakPolarHBondContact CZ-O 3.3Å; F202-A223 HydrophobicContact CD1-CB 4.39Å; F202-A223 HydrophobicContact CE1-CB 4.26Å; G206-A223 VanDerWaalsContact O-CB 3.26Å; G206-A223 WeakPolarHBondContact O-CB 3.33Å; K207-A223 VanDerWaalsContact C-CB 3.48Å; K207-A223 WeakPolarHBondContact O-CB 3.37Å; K207-A223 PolarHBondContact O-N 3.25Å; I209-A223 HydrophobicContact CD1-CB 4.06Å; I209-A223 HydrophobicContact CG1-CB 3.86Å; I221-A223 PolarHBondContact O-N 2.88Å
224F97.9Very high97.1Very high153 Ų15345.7 Ų45.767%0.67126%0.263SS*.THydrogen-bonded Turntrans-93-35.7-178-60.8-83.2000112.1K207 D222K207-F224 HydrophobicContact CB-CE2 4.46Å; K207-F224 HydrophobicContact CG-CE2 4.37Å; D222-F224 VanDerWaalsContact C-N 3.28Å; D222-F224 PolarHBondContact O-N 3.01Å; D222-F224 WeakPolarHBondContact OD1-CA 3.18Å; D222-F224 WeakPolarHBondContact OD1-CB 3.49Å; D222-F224 PolarHBondContact OD1-N 2.71Å
225K97.6Very high97.1Very high152 Ų15245 Ų4566%0.66126%0.258SS*.THydrogen-bonded Turntrans-107.5-18.2-173.4-61175.8-176.9167.80113.7D222 V227D222-K225 HydrophobicContact CB-CB 4.37Å; D222-K225 PolarHBondContact OD1-N 2.75Å; K225-V227 HydrophobicContact CB-CG2 3.92Å; K225-V227 PolarHBondContact O-N 3.49Å
226G97Very high97.2Very high14 Ų1446.3 Ų46.314%0.14427%0.269CS..  trans70.811.2-175.900000114.8F187 D222F187-G226 VanDerWaalsContact CD2-CA 3.42Å; D222-G226 VanDerWaalsContact O-CA 3.24Å; D222-G226 WeakPolarHBondContact O-CA 3.29Å; D222-G226 PolarHBondContact O-N 3.49Å
227V97.3Very high97.3Very high88 Ų8843.9 Ų43.953%0.53325%0.251SS..  trans-74.9131-179.5177.10000108.8I221 D222 K225 M229I221-V227 CarbonylContact C-O 3.56Å; I221-V227 VanDerWaalsContact CA-O 3.23Å; I221-V227 WeakPolarHBondContact CA-O 3.33Å; D222-V227 PolarHBondContact N-O 3.36Å; K225-V227 HydrophobicContact CB-CG2 3.92Å; K225-V227 PolarHBondContact O-N 3.49Å; V227-M229 PolarHBondContact O-N 3.31Å; V227-M229 VanDerWaalsContact O-N 3.17Å
228V97.5Very high97.2Very high61 Ų6147.2 Ų47.237%0.3728%0.279SS..EExtended strand (participates in β ladder)trans-67.8112.8172.7-177.80000108.8M189 I221M189-V228 HydrophobicContact CE-CG2 3.6Å; I221-V228 HydrophobicContact CG2-CB 4.45Å; I221-V228 HydrophobicContact CG2-CG2 3.97Å
229M97.3Very high97.1Very high83 Ų8354.9 Ų54.941%0.40931%0.312SS..EExtended strand (participates in β ladder)trans-80.2-49.3175.4-67.6-173.262.800110.5L208 L220 D222 V227L208-M229 HydrophobicContact CD2-CE 4.29Å; L208-M229 HydrophobicContact CD2-SD 3.22Å; L208-M229 WeakPolarHBondContact CD2-SD 3.39Å; L220-M229 PolarHBondContact O-N 2.88Å; D222-M229 HydrophobicContact CB-CG 4.48Å; D222-M229 HydrophobicContact CB-SD 4.4Å; V227-M229 PolarHBondContact O-N 3.31Å; V227-M229 VanDerWaalsContact O-N 3.17Å
230H98.1Very high97Very high42 Ų4255.6 Ų55.619%0.19433%0.325CS..EExtended strand (participates in β ladder)trans-142.8147.8-178.6-67.3-66.3000111.5L220 F232 G268 E269 G271L220-H230 HydrophobicContact CB-CB 4.39Å; L220-H230 PolarHBondContact N-O 2.94Å; L220-H230 PolarHBondContact O-N 2.98Å; H230-F232 HydrophobicContact CB-CD1 4.28Å; H230-F232 HydrophobicContact CB-CD2 4.48Å; H230-F232 HydrophobicContact CB-CE1 3.68Å; H230-F232 HydrophobicContact CB-CE2 3.9Å; H230-F232 HydrophobicContact CB-CZ 3.45Å; H230-F232 VanDerWaalsContact CB-CZ 3.45Å; H230-F232 AromaticContact CG-CZ 3.96Å; H230-G268 PolarHBondContact CD2-O 3.26Å; H230-G268 PolarHBondContact NE2-O 2.98Å; H230-E269 PolarHBondContact NE2-O 3.01Å; H230-G271 VanDerWaalsContact CE1-CA 3.42Å; H230-G271 WeakPolarHBondContact CE1-CA 3.37Å; H230-G271 PolarHBondContact CE1-N 3.49Å; H230-G271 WeakPolarHBondContact ND1-CA 3.36Å; H230-G271 PolarHBondContact NE2-N 2.83Å
231T97.5Very high96.9Very high79 Ų7957 Ų5749%0.48533%0.333SS..EExtended strand (participates in β ladder)trans-118.9111.6164.7-62.10000107.5F217 I218 R219F217-T231 HydrophobicContact CB-CG2 3.92Å; F217-T231 HydrophobicContact CD2-CG2 3.93Å; F217-T231 HydrophobicContact CG-CG2 4.13Å; I218-T231 CarbonylContact O-C 3.47Å; I218-T231 WeakPolarHBondContact O-CA 2.96Å; R219-T231 HydrophobicContact CG-CG2 4.2Å
232F98Very high96.8Very high4 Ų460.7 Ų60.72%0.01836%0.356CS..EExtended strand (participates in β ladder)trans-94128.6-176-56.4-66.7000110.1F217 I218 L220 H230 I254 W266F217-F232 CarbonylContact C-O 3.57Å; F217-F232 WeakPolarHBondContact CA-O 3.46Å; F217-F232 WeakPolarHBondContact CB-O 3.41Å; I218-F232 HydrophobicContact CD1-CB 4.28Å; I218-F232 HydrophobicContact CD1-CD2 4.26Å; I218-F232 HydrophobicContact CG1-CB 3.74Å; I218-F232 HydrophobicContact CG1-CD2 4.01Å; I218-F232 HydrophobicContact CG1-CG 4.38Å; I218-F232 PolarHBondContact N-O 3.03Å; I218-F232 PolarHBondContact O-N 2.88Å; L220-F232 HydrophobicContact CB-CE2 3.79Å; L220-F232 HydrophobicContact CD2-CE2 4.06Å; L220-F232 HydrophobicContact CD2-CZ 4.16Å; H230-F232 HydrophobicContact CB-CD1 4.28Å; H230-F232 HydrophobicContact CB-CD2 4.48Å; H230-F232 HydrophobicContact CB-CE1 3.68Å; H230-F232 HydrophobicContact CB-CE2 3.9Å; H230-F232 HydrophobicContact CB-CZ 3.45Å; H230-F232 VanDerWaalsContact CB-CZ 3.45Å; H230-F232 AromaticContact CG-CZ 3.96Å; F232-I254 HydrophobicContact CD2-CG2 4.3Å; F232-I254 HydrophobicContact CE2-CB 4.16Å; F232-I254 HydrophobicContact CE2-CD1 4.05Å; F232-I254 HydrophobicContact CE2-CG1 3.92Å; F232-I254 HydrophobicContact CE2-CG2 4.37Å; F232-I254 HydrophobicContact CZ-CD1 4.17Å; F232-W266 HydrophobicContact CB-CD2 3.92Å; F232-W266 HydrophobicContact CB-CE3 4.25Å; F232-W266 HydrophobicContact CB-CG 4.32Å; F232-W266 HydrophobicContact CB-CH2 4.38Å; F232-W266 HydrophobicContact CB-CZ2 4.06Å; F232-W266 HydrophobicContact CB-CZ3 4.47Å; F232-W266 HydrophobicContact CD1-CB 3.67Å; F232-W266 AromaticContact CD1-CD1 3.42Å; F232-W266 VanDerWaalsContact CD1-CD1 3.42Å; F232-W266 AromaticContact CD1-CD2 3.91Å; F232-W266 HydrophobicContact CD1-CD2 3.91Å; F232-W266 AromaticContact CD1-CG 3.41Å; F232-W266 HydrophobicContact CD1-CG 3.41Å; F232-W266 VanDerWaalsContact CD1-CG 3.41Å; F232-W266 AromaticContact CD1-NE1 3.91Å; F232-W266 HydrophobicContact CE1-CB 3.51Å; F232-W266 AromaticContact CE1-CD1 3.99Å; F232-W266 AromaticContact CE1-CG 3.81Å; F232-W266 HydrophobicContact CE1-CG 3.81Å; F232-W266 HydrophobicContact CG-CB 4.36Å; F232-W266 HydrophobicContact CG-CD2 4.03Å; F232-W266 HydrophobicContact CG-CE3 4.42Å; F232-W266 AromaticContact CG-CG 4Å; F232-W266 HydrophobicContact CG-CG 4Å; F232-W266 HydrophobicContact CZ-CB 4.14Å
233G96.3Very high96.7Very high26 Ų2659.2 Ų59.227%0.26835%0.348SS..EExtended strand (participates in β ladder)trans-143.5-165.9178.500000113.4S216 W266 K273S216-G233 WeakPolarHBondContact O-CA 3.41Å; G233-W266 WeakPolarHBondContact O-CZ2 3.36Å; G233-K273 PolarHBondContact O-NZ 2.83Å
234G94.8Very high96.5Very high63 Ų6360.4 Ų60.465%0.64935%0.352SS*.  trans73.732.4-177.400000113.1K273G234-K273 PolarHBondContact O-NZ 3.5Å
235Y96.9Very high96.5Very high9 Ų953.1 Ų53.14%0.03532%0.32CS..SBendtrans-115.2152162.462.1-92.8000108G215 F217 I218 N237 L243 I256 H264 W266G215-Y235 PolarHBondContact O-OH 3.1Å; F217-Y235 WeakPolarHBondContact CA-OH 3.37Å; F217-Y235 PolarHBondContact N-OH 2.81Å; F217-Y235 PolarHBondContact O-OH 2.85Å; F217-Y235 VanDerWaalsContact O-OH 3.14Å; I218-Y235 WeakPolarHBondContact CG2-OH 3.41Å; Y235-N237 HydrophobicContact CD2-CB 4.33Å; Y235-N237 HydrophobicContact CE2-CB 4.04Å; Y235-N237 PolarHBondContact O-N 2.88Å; Y235-L243 HydrophobicContact CD2-CD1 4.34Å; Y235-L243 HydrophobicContact CE2-CD1 3.94Å; Y235-I256 HydrophobicContact CD1-CG2 3.89Å; Y235-I256 HydrophobicContact CD2-CG2 4.32Å; Y235-I256 HydrophobicContact CE1-CD1 4.27Å; Y235-I256 HydrophobicContact CE1-CG2 4.08Å; Y235-I256 HydrophobicContact CE2-CD1 3.9Å; Y235-I256 HydrophobicContact CG-CG2 4Å; Y235-H264 WeakPolarHBondContact CB-CD2 3.34Å; Y235-H264 WeakPolarHBondContact CB-NE2 3.35Å; Y235-W266 AromaticContact CD1-CH2 3.65Å; Y235-W266 HydrophobicContact CD1-CH2 3.65Å; Y235-W266 HydrophobicContact CD1-CZ2 4.1Å; Y235-W266 HydrophobicContact CE1-CH2 4.26Å; Y235-W266 HydrophobicContact CG-CH2 4.48Å
236A96.3Very high96.6Very high39 Ų3946.1 Ų46.132%0.32229%0.291SS..  trans-76.1125.8-17800000111E259 D260A236-E259 HydrophobicContact CB-CB 4.27Å; A236-E259 VanDerWaalsContact O-CB 3.27Å; A236-E259 WeakPolarHBondContact O-CB 3.23Å; A236-E259 PolarHBondContact O-N 2.95Å; A236-D260 HydrophobicContact CB-CB 4.25Å
237N96.8Very high96.6Very high5 Ų546.3 Ų46.33%0.02729%0.288CS..  trans-15556166.4-163.522.1000111.5N214 G215 S216 Y235 A240 V241 L243N214-N237 VanDerWaalsContact C-ND2 3.3Å; N214-N237 PolarHBondContact O-ND2 2.9Å; G215-N237 WeakPolarHBondContact O-CB 3.43Å; G215-N237 PolarHBondContact O-ND2 3.23Å; S216-N237 PolarHBondContact OG-O 2.88Å; Y235-N237 HydrophobicContact CD2-CB 4.33Å; Y235-N237 HydrophobicContact CE2-CB 4.04Å; Y235-N237 PolarHBondContact O-N 2.88Å; N237-A240 PolarHBondContact O-N 2.74Å; N237-V241 PolarHBondContact ND2-O 3.17Å; N237-V241 WeakPolarHBondContact OD1-CB 3.43Å; N237-V241 PolarHBondContact OD1-N 2.8Å; N237-L243 HydrophobicContact CB-CD1 3.85Å; N237-L243 VanDerWaalsContact CG-CD1 3.44Å; N237-L243 WeakPolarHBondContact ND2-CD1 3.27Å
238S95Very high96.6Very high106 Ų10642.1 Ų42.174%0.74126%0.262SS*.THydrogen-bonded Turntrans-71.7-30.7-176.563.30000113.4A240 E259S238-A240 PolarHBondContact O-N 3.33Å; S238-E259 PolarHBondContact N-OE2 2.97Å; S238-E259 PolarHBondContact OG-OE2 2.79Å
239K95.2Very high96.6Very high160 Ų16041.2 Ų41.270%0.69626%0.257SS*.THydrogen-bonded Turntrans-84.19.5178.2-66.7-174.3-167.4108.70114V241 E259K239-V241 VanDerWaalsContact C-N 3.28Å; K239-V241 HydrophobicContact CB-CG2 4.16Å; K239-V241 PolarHBondContact O-N 2.96Å; K239-E259 WeakPolarHBondContact CD-OE1 3.48Å; K239-E259 VanDerWaalsContact CE-OE1 3.3Å; K239-E259 WeakPolarHBondContact CE-OE1 3.24Å; K239-E259 WeakPolarHBondContact CG-OE1 3.42Å; K239-E259 PolarHBondContact N-OE2 2.86Å; K239-E259 IonicContact NZ-OE1 2.69Å; K239-E259 PolarHBondContact NZ-OE1 3.13Å
240A95.5Very high96.5Very high45 Ų4539.9 Ų39.937%0.37225%0.252SS..  trans50.146.5-175.700000113.7N214 N237 S238N214-A240 HydrophobicContact CB-CB 4.33Å; N214-A240 WeakPolarHBondContact O-CA 3.03Å; N214-A240 WeakPolarHBondContact O-CB 3.21Å; N237-A240 PolarHBondContact O-N 2.74Å; S238-A240 PolarHBondContact O-N 3.33Å
241V95.3Very high96.5Very high29 Ų2938.4 Ų38.418%0.17625%0.247CC..  trans-66.4141.5176.9-176.50000108.7N237 K239 L243 E259 P284N237-V241 PolarHBondContact ND2-O 3.17Å; N237-V241 WeakPolarHBondContact OD1-CB 3.43Å; N237-V241 PolarHBondContact OD1-N 2.8Å; K239-V241 VanDerWaalsContact C-N 3.28Å; K239-V241 HydrophobicContact CB-CG2 4.16Å; K239-V241 PolarHBondContact O-N 2.96Å; V241-L243 HydrophobicContact CB-CD2 4.23Å; V241-L243 HydrophobicContact CB-CG 4.45Å; V241-L243 HydrophobicContact CG1-CD2 4Å; V241-L243 PolarHBondContact O-N 2.96Å; V241-L243 VanDerWaalsContact O-N 3.1Å; V241-E259 HydrophobicContact CG2-CG 4.26Å; V241-P284 HydrophobicContact CG1-CB 4.08Å; V241-P284 HydrophobicContact CG2-CB 4.39Å; V241-P284 HydrophobicContact CG2-CG 4.27Å
242T95.3Very high96.4Very high78 Ų7838.3 Ų38.348%0.47924%0.241SC..  trans-67.9106.2169-580000108.9T198T198-T242 HydrophobicContact CG2-CG2 3.83Å
243L96.1Very high96.5Very high1 Ų138.2 Ų38.21%0.00524%0.24CC..  trans-110.2144.1176-55.1172.6000109.2T198 Y235 N237 V241 I256 G257 I285T198-L243 PolarHBondContact OG1-O 3.24Å; Y235-L243 HydrophobicContact CD2-CD1 4.34Å; Y235-L243 HydrophobicContact CE2-CD1 3.94Å; N237-L243 HydrophobicContact CB-CD1 3.85Å; N237-L243 VanDerWaalsContact CG-CD1 3.44Å; N237-L243 WeakPolarHBondContact ND2-CD1 3.27Å; V241-L243 HydrophobicContact CB-CD2 4.23Å; V241-L243 HydrophobicContact CB-CG 4.45Å; V241-L243 HydrophobicContact CG1-CD2 4Å; V241-L243 PolarHBondContact O-N 2.96Å; V241-L243 VanDerWaalsContact O-N 3.1Å; L243-I256 HydrophobicContact CB-CD1 4.09Å; L243-I256 HydrophobicContact CB-CG1 4.41Å; L243-I256 HydrophobicContact CD1-CD1 4.41Å; L243-G257 WeakPolarHBondContact CD1-O 3.42Å; L243-I285 WeakPolarHBondContact CD2-O 3.44Å
244E95.8Very high96.6Very high31 Ų3137 Ų3715%0.14523%0.228CC..  trans-115.9112.9176.2-168.8-178.9165.200110R70 K201 T286 C287 L288R70-E244 IonicContact NH2-OE1 2.69Å; K201-E244 WeakPolarHBondContact CE-OE1 3.38Å; K201-E244 IonicContact NZ-OE1 3.82Å; K201-E244 PolarHBondContact NZ-OE1 2.64Å; E244-T286 PolarHBondContact N-O 2.85Å; E244-C287 HydrophobicContact CB-CB 4.44Å; E244-L288 WeakPolarHBondContact O-CD2 3.5Å
245A98Very high96.7Very high0 Ų034 Ų340%020%0.197CC..  trans-80158.6172.500000111.1K201 L210 S212 I218 M255 I256K201-A245 PolarHBondContact NZ-O 2.81Å; L210-A245 HydrophobicContact CD2-CB 3.69Å; L210-A245 HydrophobicContact CG-CB 4.26Å; S212-A245 WeakPolarHBondContact OG-CB 3.38Å; S212-A245 PolarHBondContact OG-N 3.11Å; I218-A245 HydrophobicContact CD1-CB 3.74Å; I218-A245 HydrophobicContact CG2-CB 4.33Å; A245-M255 VanDerWaalsContact CA-O 3.29Å; A245-M255 WeakPolarHBondContact CA-O 3.29Å; A245-M255 WeakPolarHBondContact CB-O 3.4Å; A245-I256 HydrophobicContact CB-CB 4.09Å; A245-I256 HydrophobicContact CB-CD1 4.11Å; A245-I256 HydrophobicContact CB-CG1 3.89Å
246S97.9Very high96.8Very high5 Ų533.6 Ų33.64%0.03520%0.195CC..EExtended strand (participates in β ladder)trans-141.7157.9177.854.70000112.2M255 L288S246-M255 PolarHBondContact N-O 3.39Å; S246-M255 PolarHBondContact O-N 3.48Å; S246-L288 VanDerWaalsContact CB-O 3.31Å; S246-L288 WeakPolarHBondContact CB-O 3.38Å; S246-L288 PolarHBondContact OG-O 2.84Å
247F98.3Very high96.9Very high18 Ų1831.7 Ų31.78%0.07918%0.18CC..EExtended strand (participates in β ladder)trans-87.1154168.2-69.3-80000110.4K201 L208 L210 L220 F253 I254K201-F247 HydrophobicContact CB-CE2 4.5Å; L208-F247 HydrophobicContact CB-CE1 4.49Å; L208-F247 HydrophobicContact CB-CZ 4.16Å; L208-F247 HydrophobicContact CD1-CE1 4.44Å; L210-F247 HydrophobicContact CB-CD2 4.33Å; L210-F247 HydrophobicContact CB-CE2 3.39Å; L210-F247 HydrophobicContact CB-CZ 3.52Å; L210-F247 HydrophobicContact CD2-CD2 4.24Å; L210-F247 HydrophobicContact CD2-CE2 4.07Å; L210-F247 HydrophobicContact CD2-CZ 4.36Å; L210-F247 HydrophobicContact CG-CE2 4.38Å; L210-F247 HydrophobicContact CG-CZ 4.48Å; L220-F247 HydrophobicContact CD1-CE1 3.6Å; L220-F247 HydrophobicContact CD1-CZ 3.53Å; F247-F253 CarbonylContact C-O 3.57Å; F247-F253 WeakPolarHBondContact CA-O 3.35Å; F247-I254 HydrophobicContact CD1-CD1 4.23Å; F247-I254 HydrophobicContact CD1-CG1 4.03Å; F247-I254 HydrophobicContact CE1-CD1 4.05Å; F247-I254 HydrophobicContact CE1-CG1 3.89Å
248T97.5Very high96.9Very high0 Ų031.5 Ų31.50%018%0.178CC..  trans-68.4158.5156.2530000110.9L3 D250 S251 F253 M255 F290L3-T248 HydrophobicContact CD1-CG2 3.77Å; T248-D250 WeakPolarHBondContact CB-OD1 3.4Å; T248-D250 PolarHBondContact O-N 2.94Å; T248-D250 VanDerWaalsContact O-N 3.15Å; T248-D250 PolarHBondContact OG1-OD1 3.38Å; T248-S251 WeakPolarHBondContact O-CA 3.2Å; T248-S251 PolarHBondContact O-N 3.18Å; T248-F253 HydrophobicContact CG2-CB 3.73Å; T248-F253 HydrophobicContact CG2-CD2 4.33Å; T248-F253 HydrophobicContact CG2-CG 4.47Å; T248-F253 PolarHBondContact N-O 3.11Å; T248-F253 PolarHBondContact OG1-N 3.3Å; T248-F253 PolarHBondContact OG1-O 3.5Å; T248-M255 HydrophobicContact CG2-CG 4.44Å; T248-M255 HydrophobicContact CG2-SD 3.93Å; T248-F290 HydrophobicContact CG2-CD2 3.97Å; T248-F290 HydrophobicContact CG2-CE2 4.33Å
249P96.2Very high97Very high42 Ų4227.5 Ų27.527%0.27315%0.148SC..THydrogen-bonded Turntrans-63.1-26.8-172.7-24.336.2000114.1N204 S251 F290N204-P249 WeakPolarHBondContact ND2-CA 3.49Å; N204-P249 PolarHBondContact ND2-O 3.11Å; P249-S251 VanDerWaalsContact C-N 3.28Å; P249-F290 VanDerWaalsContact CD-CD1 3.46Å; P249-F290 HydrophobicContact CG-CB 3.97Å; P249-F290 HydrophobicContact CG-CD1 3.53Å; P249-F290 HydrophobicContact CG-CE1 4.35Å; P249-F290 HydrophobicContact CG-CG 4.01Å
250D95.9Very high97.1Very high56 Ų5623.5 Ų23.530%0.29913%0.134SC..THydrogen-bonded Turntrans-84.64175.763.9-3.1000113.9T248 Q252T248-D250 WeakPolarHBondContact CB-OD1 3.4Å; T248-D250 PolarHBondContact O-N 2.94Å; T248-D250 VanDerWaalsContact O-N 3.15Å; T248-D250 PolarHBondContact OG1-OD1 3.38Å; D250-Q252 HydrophobicContact CB-CG 4.41Å; D250-Q252 PolarHBondContact O-N 2.64Å; D250-Q252 VanDerWaalsContact O-N 3.15Å; D250-Q252 PolarHBondContact OD1-N 2.69Å
251S97.2Very high97.2Very high11 Ų1121.4 Ų21.48%0.07712%0.117CC..SBendtrans62.511-179.4-530000115.6N204 D205 T248 P249N204-S251 PolarHBondContact N-OG 3.09Å; D205-S251 PolarHBondContact N-OG 2.97Å; T248-S251 WeakPolarHBondContact O-CA 3.2Å; T248-S251 PolarHBondContact O-N 3.18Å; P249-S251 VanDerWaalsContact C-N 3.28Å
252Q97.2Very high97.3Very high77 Ų7723.1 Ų23.136%0.3612%0.122SC..  trans-85.4-26.3-174.8-68.9-177.818.800113.6D250 G268D250-Q252 HydrophobicContact CB-CG 4.41Å; D250-Q252 PolarHBondContact O-N 2.64Å; D250-Q252 VanDerWaalsContact O-N 3.15Å; D250-Q252 PolarHBondContact OD1-N 2.69Å; Q252-G268 PolarHBondContact O-N 3Å
253F98.2Very high97.4Very high2 Ų219.4 Ų19.41%0.00910%0.099CC..EExtended strand (participates in β ladder)trans-128.4148.4-174.7-55.5-91.4000112L3 D5 L8 F247 T248 V265 W266 N267 V274L3-F253 HydrophobicContact CB-CD2 4.28Å; L3-F253 HydrophobicContact CB-CE2 3.97Å; D5-F253 WeakPolarHBondContact OD1-CE1 3.15Å; L8-F253 HydrophobicContact CD1-CB 4.02Å; L8-F253 HydrophobicContact CD1-CD1 3.26Å; L8-F253 HydrophobicContact CD1-CD2 3.5Å; L8-F253 VanDerWaalsContact CD1-CD2 3.5Å; L8-F253 HydrophobicContact CD1-CE1 3.42Å; L8-F253 VanDerWaalsContact CD1-CE1 3.42Å; L8-F253 HydrophobicContact CD1-CE2 3.65Å; L8-F253 HydrophobicContact CD1-CG 3.3Å; L8-F253 HydrophobicContact CD1-CZ 3.61Å; F247-F253 CarbonylContact C-O 3.57Å; F247-F253 WeakPolarHBondContact CA-O 3.35Å; T248-F253 HydrophobicContact CG2-CB 3.73Å; T248-F253 HydrophobicContact CG2-CD2 4.33Å; T248-F253 HydrophobicContact CG2-CG 4.47Å; T248-F253 PolarHBondContact N-O 3.11Å; T248-F253 PolarHBondContact OG1-N 3.3Å; T248-F253 PolarHBondContact OG1-O 3.5Å; F253-V265 HydrophobicContact CB-CG1 4.08Å; F253-V265 HydrophobicContact CD1-CG1 4.41Å; F253-W266 CarbonylContact C-O 3.54Å; F253-W266 WeakPolarHBondContact CA-O 3.27Å; F253-W266 WeakPolarHBondContact CB-O 3.48Å; F253-N267 HydrophobicContact CD1-CB 4.15Å; F253-N267 HydrophobicContact CE1-CB 4.05Å; F253-V274 HydrophobicContact CD1-CG2 4.1Å; F253-V274 HydrophobicContact CE1-CG2 3.94Å
254I98.6Very high97.6Very high0 Ų019.9 Ų19.90%010%0.102CC..EExtended strand (participates in β ladder)trans-112.1131.1177.2-66.475.6000107.1L210 I218 L220 F232 F247 V265 W266L210-I254 HydrophobicContact CD1-CG1 4.42Å; L210-I254 HydrophobicContact CD1-CG2 3.92Å; L210-I254 HydrophobicContact CD2-CG2 4.04Å; I218-I254 HydrophobicContact CD1-CG2 3.57Å; L220-I254 HydrophobicContact CD1-CD1 4.42Å; L220-I254 HydrophobicContact CD1-CG1 4.39Å; L220-I254 HydrophobicContact CD2-CD1 3.96Å; F232-I254 HydrophobicContact CD2-CG2 4.3Å; F232-I254 HydrophobicContact CE2-CB 4.16Å; F232-I254 HydrophobicContact CE2-CD1 4.05Å; F232-I254 HydrophobicContact CE2-CG1 3.92Å; F232-I254 HydrophobicContact CE2-CG2 4.37Å; F232-I254 HydrophobicContact CZ-CD1 4.17Å; F247-I254 HydrophobicContact CD1-CD1 4.23Å; F247-I254 HydrophobicContact CD1-CG1 4.03Å; F247-I254 HydrophobicContact CE1-CD1 4.05Å; F247-I254 HydrophobicContact CE1-CG1 3.89Å; I254-V265 CarbonylContact O-C 3.5Å; I254-V265 WeakPolarHBondContact O-CA 3.32Å; I254-W266 PolarHBondContact N-O 2.99Å; I254-W266 PolarHBondContact O-N 2.91Å
255M98.5Very high97.7Very high0 Ų018.4 Ų18.40%010%0.095CC..EExtended strand (participates in β ladder)trans-121.2137.7-179.4-54.6178.363.300109.6A245 S246 T248 I263 H264 V265 L288 F290 F297A245-M255 VanDerWaalsContact CA-O 3.29Å; A245-M255 WeakPolarHBondContact CA-O 3.29Å; A245-M255 WeakPolarHBondContact CB-O 3.4Å; S246-M255 PolarHBondContact N-O 3.39Å; S246-M255 PolarHBondContact O-N 3.48Å; T248-M255 HydrophobicContact CG2-CG 4.44Å; T248-M255 HydrophobicContact CG2-SD 3.93Å; M255-I263 HydrophobicContact CE-CG2 4.05Å; M255-H264 WeakPolarHBondContact CA-O 3.16Å; M255-V265 HydrophobicContact CE-CG2 4.17Å; M255-V265 HydrophobicContact CG-CG1 4.04Å; M255-V265 HydrophobicContact CG-CG2 4.04Å; M255-L288 HydrophobicContact CB-CD1 3.37Å; M255-L288 HydrophobicContact CE-CD1 4.2Å; M255-F290 HydrophobicContact SD-CD2 3.92Å; M255-F297 HydrophobicContact CE-CD1 3.86Å; M255-F297 HydrophobicContact CE-CD2 4.05Å; M255-F297 HydrophobicContact CE-CE1 3.78Å; M255-F297 HydrophobicContact CE-CE2 4.01Å; M255-F297 HydrophobicContact CE-CG 3.99Å; M255-F297 HydrophobicContact CE-CZ 3.87Å
256I98.3Very high97.7Very high0 Ų018.8 Ų18.80%010%0.096CC..EExtended strand (participates in β ladder)trans-139.1143.9169.3-155.1179.5000111.5I218 Y235 L243 A245 I263 H264 W266I218-I256 HydrophobicContact CD1-CB 4.23Å; I218-I256 HydrophobicContact CD1-CD1 4.3Å; I218-I256 HydrophobicContact CG2-CD1 3.59Å; Y235-I256 HydrophobicContact CD1-CG2 3.89Å; Y235-I256 HydrophobicContact CD2-CG2 4.32Å; Y235-I256 HydrophobicContact CE1-CD1 4.27Å; Y235-I256 HydrophobicContact CE1-CG2 4.08Å; Y235-I256 HydrophobicContact CE2-CD1 3.9Å; Y235-I256 HydrophobicContact CG-CG2 4Å; L243-I256 HydrophobicContact CB-CD1 4.09Å; L243-I256 HydrophobicContact CB-CG1 4.41Å; L243-I256 HydrophobicContact CD1-CD1 4.41Å; A245-I256 HydrophobicContact CB-CB 4.09Å; A245-I256 HydrophobicContact CB-CD1 4.11Å; A245-I256 HydrophobicContact CB-CG1 3.89Å; I256-I263 CarbonylContact O-C 3.56Å; I256-I263 WeakPolarHBondContact O-CA 3.32Å; I256-H264 HydrophobicContact CG2-CB 4.26Å; I256-H264 PolarHBondContact N-O 2.9Å; I256-H264 PolarHBondContact O-N 3.17Å; I256-W266 HydrophobicContact CB-CZ3 4.3Å; I256-W266 HydrophobicContact CG2-CH2 3.59Å; I256-W266 HydrophobicContact CG2-CZ3 3.54Å
257G97.8Very high97.7Very high0 Ų019.9 Ų19.90%010%0.102CC..EExtended strand (participates in β ladder)trans-84.4150.9168.200000110.6L243 K262L243-G257 WeakPolarHBondContact CD1-O 3.42Å; G257-K262 CarbonylContact C-O 3.55Å; G257-K262 WeakPolarHBondContact CA-O 2.97Å
258S97.6Very high97.7Very high0 Ų019.2 Ų19.20%010%0.1CC..  trans-116.1166.4-178.660.60000112.4D260 G261 K262 P284 I285S258-D260 WeakPolarHBondContact CB-OD1 3.3Å; S258-D260 PolarHBondContact O-N 3.05Å; S258-D260 PolarHBondContact OG-OD1 3.24Å; S258-G261 PolarHBondContact O-N 2.77Å; S258-K262 PolarHBondContact N-O 2.87Å; S258-K262 WeakPolarHBondContact OG-CA 3.43Å; S258-K262 PolarHBondContact OG-N 2.77Å; S258-K262 VanDerWaalsContact OG-N 3.08Å; S258-K262 PolarHBondContact OG-O 2.82Å; S258-P284 WeakPolarHBondContact O-CA 3.35Å; S258-I285 PolarHBondContact O-N 3.08Å; S258-I285 VanDerWaalsContact O-N 3.09Å
259E97.1Very high97.7Very high23 Ų2327.4 Ų27.411%0.10714%0.138CC..THydrogen-bonded Turntrans-60.3-30.8174.7-165.3-166.7154.600112.5A236 S238 K239 V241 G261 P284A236-E259 HydrophobicContact CB-CB 4.27Å; A236-E259 VanDerWaalsContact O-CB 3.27Å; A236-E259 WeakPolarHBondContact O-CB 3.23Å; A236-E259 PolarHBondContact O-N 2.95Å; S238-E259 PolarHBondContact N-OE2 2.97Å; S238-E259 PolarHBondContact OG-OE2 2.79Å; K239-E259 WeakPolarHBondContact CD-OE1 3.48Å; K239-E259 VanDerWaalsContact CE-OE1 3.3Å; K239-E259 WeakPolarHBondContact CE-OE1 3.24Å; K239-E259 WeakPolarHBondContact CG-OE1 3.42Å; K239-E259 PolarHBondContact N-OE2 2.86Å; K239-E259 IonicContact NZ-OE1 2.69Å; K239-E259 PolarHBondContact NZ-OE1 3.13Å; V241-E259 HydrophobicContact CG2-CG 4.26Å; E259-G261 VanDerWaalsContact C-N 3.27Å; E259-G261 PolarHBondContact O-N 2.99Å; E259-P284 HydrophobicContact CG-CG 4.05Å
260D96.4Very high97.7Very high75 Ų7528.2 Ų28.240%0.40115%0.145SC..THydrogen-bonded Turntrans-87.113.5178.771.9-36.4000113.8A236 S258 K262A236-D260 HydrophobicContact CB-CB 4.25Å; S258-D260 WeakPolarHBondContact CB-OD1 3.3Å; S258-D260 PolarHBondContact O-N 3.05Å; S258-D260 PolarHBondContact OG-OD1 3.24Å; D260-K262 VanDerWaalsContact C-N 3.35Å; D260-K262 PolarHBondContact O-N 3.19Å; D260-K262 WeakPolarHBondContact OD2-CD 3.25Å; D260-K262 WeakPolarHBondContact OD2-CE 3.5Å; D260-K262 IonicContact OD2-NZ 3.84Å; D260-K262 PolarHBondContact OD2-NZ 3.36Å
261G97.1Very high97.8Very high1 Ų126.6 Ų26.61%0.0114%0.141CC..SBendtrans77.617173.100000114.8S258 E259 I285S258-G261 PolarHBondContact O-N 2.77Å; E259-G261 VanDerWaalsContact C-N 3.27Å; E259-G261 PolarHBondContact O-N 2.99Å; G261-I285 WeakPolarHBondContact O-CD1 3.3Å
262K98.1Very high97.8Very high65 Ų6531.1 Ų31.128%0.28316%0.163SC..EExtended strand (participates in β ladder)trans-103.4161.2177.1-63-175.2-172.9126.20111.3G257 S258 D260 V276 L277 D278G257-K262 CarbonylContact C-O 3.55Å; G257-K262 WeakPolarHBondContact CA-O 2.97Å; S258-K262 PolarHBondContact N-O 2.87Å; S258-K262 WeakPolarHBondContact OG-CA 3.43Å; S258-K262 PolarHBondContact OG-N 2.77Å; S258-K262 VanDerWaalsContact OG-N 3.08Å; S258-K262 PolarHBondContact OG-O 2.82Å; D260-K262 VanDerWaalsContact C-N 3.35Å; D260-K262 PolarHBondContact O-N 3.19Å; D260-K262 WeakPolarHBondContact OD2-CD 3.25Å; D260-K262 WeakPolarHBondContact OD2-CE 3.5Å; D260-K262 IonicContact OD2-NZ 3.84Å; D260-K262 PolarHBondContact OD2-NZ 3.36Å; K262-V276 HydrophobicContact CB-CG1 4.15Å; K262-V276 HydrophobicContact CD-CG1 3.75Å; K262-V276 HydrophobicContact CG-CG1 4.49Å; K262-L277 CarbonylContact C-O 3.59Å; K262-L277 WeakPolarHBondContact CA-O 3.16Å; K262-D278 HydrophobicContact CG-CB 4.41Å
263I98.6Very high97.8Very high0 Ų030.8 Ų30.80%016%0.161CC..EExtended strand (participates in β ladder)trans-115.3126173.4-57.2175.1000108.2M255 I256 V265 V276 L277 I285 L288 F297 W307M255-I263 HydrophobicContact CE-CG2 4.05Å; I256-I263 CarbonylContact O-C 3.56Å; I256-I263 WeakPolarHBondContact O-CA 3.32Å; I263-V265 HydrophobicContact CG2-CG2 4.3Å; I263-V276 CarbonylContact O-C 3.48Å; I263-V276 WeakPolarHBondContact O-CA 3.2Å; I263-L277 HydrophobicContact CB-CB 4.23Å; I263-L277 PolarHBondContact N-O 2.53Å; I263-L277 PolarHBondContact O-N 2.78Å; I263-I285 HydrophobicContact CD1-CD1 4.12Å; I263-I285 HydrophobicContact CG1-CD1 3.48Å; I263-I285 VanDerWaalsContact CG1-CD1 3.48Å; I263-L288 HydrophobicContact CG2-CD1 3.93Å; I263-F297 HydrophobicContact CD1-CE2 3.46Å; I263-F297 VanDerWaalsContact CD1-CE2 3.46Å; I263-F297 HydrophobicContact CD1-CZ 3.97Å; I263-W307 HydrophobicContact CD1-CH2 4.18Å; I263-W307 HydrophobicContact CD1-CZ2 3.52Å; I263-W307 HydrophobicContact CG1-CZ2 4.38Å
264H98.6Very high97.8Very high12 Ų1230.9 Ų30.96%0.05616%0.162CC..EExtended strand (participates in β ladder)trans-105.1136.4176.9-63.1-96.8000109.5Y235 M255 I256 W266Y235-H264 WeakPolarHBondContact CB-CD2 3.34Å; Y235-H264 WeakPolarHBondContact CB-NE2 3.35Å; M255-H264 WeakPolarHBondContact CA-O 3.16Å; I256-H264 HydrophobicContact CG2-CB 4.26Å; I256-H264 PolarHBondContact N-O 2.9Å; I256-H264 PolarHBondContact O-N 3.17Å; H264-W266 HydrophobicContact CB-CE3 4.38Å; H264-W266 HydrophobicContact CB-CH2 3.24Å; H264-W266 HydrophobicContact CB-CZ2 3.83Å; H264-W266 HydrophobicContact CB-CZ3 3.58Å; H264-W266 WeakPolarHBondContact O-CZ3 3.47Å
265V98.6Very high97.8Very high0 Ų031.3 Ų31.30%017%0.165CC..EExtended strand (participates in β ladder)trans-126.5132.7-178-171.50000109.4L8 F253 I254 M255 I263 K273 V274 A275 L277L8-V265 HydrophobicContact CD1-CG1 3.99Å; L8-V265 HydrophobicContact CD2-CG1 4.4Å; F253-V265 HydrophobicContact CB-CG1 4.08Å; F253-V265 HydrophobicContact CD1-CG1 4.41Å; I254-V265 CarbonylContact O-C 3.5Å; I254-V265 WeakPolarHBondContact O-CA 3.32Å; M255-V265 HydrophobicContact CE-CG2 4.17Å; M255-V265 HydrophobicContact CG-CG1 4.04Å; M255-V265 HydrophobicContact CG-CG2 4.04Å; I263-V265 HydrophobicContact CG2-CG2 4.3Å; V265-K273 CarbonylContact O-C 3.55Å; V265-V274 PolarHBondContact O-N 3.48Å; V265-A275 HydrophobicContact CB-CB 4.23Å; V265-A275 HydrophobicContact CG2-CB 4.35Å; V265-A275 PolarHBondContact N-O 2.74Å; V265-A275 PolarHBondContact O-N 3.26Å; V265-L277 HydrophobicContact CG2-CD1 4.5Å
266W98.7Very high97.7Very high8 Ų835 Ų353%0.0319%0.187CC..EExtended strand (participates in β ladder)trans-123.7149.5174.5-60.3-102.7000110.9I218 F232 G233 Y235 F253 I254 I256 H264 I272 K273I218-W266 HydrophobicContact CD1-CZ3 4.37Å; F232-W266 HydrophobicContact CB-CD2 3.92Å; F232-W266 HydrophobicContact CB-CE3 4.25Å; F232-W266 HydrophobicContact CB-CG 4.32Å; F232-W266 HydrophobicContact CB-CH2 4.38Å; F232-W266 HydrophobicContact CB-CZ2 4.06Å; F232-W266 HydrophobicContact CB-CZ3 4.47Å; F232-W266 HydrophobicContact CD1-CB 3.67Å; F232-W266 AromaticContact CD1-CD1 3.42Å; F232-W266 VanDerWaalsContact CD1-CD1 3.42Å; F232-W266 AromaticContact CD1-CD2 3.91Å; F232-W266 HydrophobicContact CD1-CD2 3.91Å; F232-W266 AromaticContact CD1-CG 3.41Å; F232-W266 HydrophobicContact CD1-CG 3.41Å; F232-W266 VanDerWaalsContact CD1-CG 3.41Å; F232-W266 AromaticContact CD1-NE1 3.91Å; F232-W266 HydrophobicContact CE1-CB 3.51Å; F232-W266 AromaticContact CE1-CD1 3.99Å; F232-W266 AromaticContact CE1-CG 3.81Å; F232-W266 HydrophobicContact CE1-CG 3.81Å; F232-W266 HydrophobicContact CG-CB 4.36Å; F232-W266 HydrophobicContact CG-CD2 4.03Å; F232-W266 HydrophobicContact CG-CE3 4.42Å; F232-W266 AromaticContact CG-CG 4Å; F232-W266 HydrophobicContact CG-CG 4Å; F232-W266 HydrophobicContact CZ-CB 4.14Å; G233-W266 WeakPolarHBondContact O-CZ2 3.36Å; Y235-W266 AromaticContact CD1-CH2 3.65Å; Y235-W266 HydrophobicContact CD1-CH2 3.65Å; Y235-W266 HydrophobicContact CD1-CZ2 4.1Å; Y235-W266 HydrophobicContact CE1-CH2 4.26Å; Y235-W266 HydrophobicContact CG-CH2 4.48Å; F253-W266 CarbonylContact C-O 3.54Å; F253-W266 WeakPolarHBondContact CA-O 3.27Å; F253-W266 WeakPolarHBondContact CB-O 3.48Å; I254-W266 PolarHBondContact N-O 2.99Å; I254-W266 PolarHBondContact O-N 2.91Å; I256-W266 HydrophobicContact CB-CZ3 4.3Å; I256-W266 HydrophobicContact CG2-CH2 3.59Å; I256-W266 HydrophobicContact CG2-CZ3 3.54Å; H264-W266 HydrophobicContact CB-CE3 4.38Å; H264-W266 HydrophobicContact CB-CH2 3.24Å; H264-W266 HydrophobicContact CB-CZ2 3.83Å; H264-W266 HydrophobicContact CB-CZ3 3.58Å; H264-W266 WeakPolarHBondContact O-CZ3 3.47Å; W266-I272 CarbonylContact C-O 3.58Å; W266-I272 VanDerWaalsContact CA-O 3.27Å; W266-I272 WeakPolarHBondContact CA-O 3.32Å; W266-K273 VanDerWaalsContact CD1-CA 3.48Å; W266-K273 HydrophobicContact CG-CB 4.46Å
267N98.1Very high97.7Very high28 Ų2835.3 Ų35.315%0.1519%0.189CC..EExtended strand (participates in β ladder)trans-77.5124.4166177.9-66.9000108.6F253 E269 S270 G271 I272 V274F253-N267 HydrophobicContact CD1-CB 4.15Å; F253-N267 HydrophobicContact CE1-CB 4.05Å; N267-E269 VanDerWaalsContact C-N 3.32Å; N267-E269 PolarHBondContact O-N 3.02Å; N267-E269 PolarHBondContact OD1-N 2.9Å; N267-S270 WeakPolarHBondContact CB-OG 3.11Å; N267-S270 VanDerWaalsContact CG-OG 3.27Å; N267-S270 PolarHBondContact OD1-N 2.85Å; N267-S270 PolarHBondContact OD1-OG 2.83Å; N267-G271 WeakPolarHBondContact O-CA 3.5Å; N267-G271 PolarHBondContact O-N 3.45Å; N267-I272 PolarHBondContact N-O 3.01Å; N267-V274 HydrophobicContact CB-CG2 3.75Å
268G97.4Very high97.7Very high4 Ų438.7 Ų38.74%0.04121%0.207CC..THydrogen-bonded Turntrans-71-23.1-173.500000114.6H230 Q252H230-G268 PolarHBondContact CD2-O 3.26Å; H230-G268 PolarHBondContact NE2-O 2.98Å; Q252-G268 PolarHBondContact O-N 3Å
269E96.7Very high97.5Very high171 Ų17139.4 Ų39.480%0.79921%0.214SC*.THydrogen-bonded Turntrans-85.5-52.9178.6-177174-174.800111.1H230 N267H230-E269 PolarHBondContact NE2-O 3.01Å; N267-E269 VanDerWaalsContact C-N 3.32Å; N267-E269 PolarHBondContact O-N 3.02Å; N267-E269 PolarHBondContact OD1-N 2.9Å
270S97Very high97.4Very high60 Ų6045.9 Ų45.942%0.4224%0.242SC..THydrogen-bonded Turntrans-82.3-20.1-175.263.20000114.5N267 I272N267-S270 WeakPolarHBondContact CB-OG 3.11Å; N267-S270 VanDerWaalsContact CG-OG 3.27Å; N267-S270 PolarHBondContact OD1-N 2.85Å; N267-S270 PolarHBondContact OD1-OG 2.83Å; S270-I272 PolarHBondContact O-N 2.87Å; S270-I272 PolarHBondContact OG-N 2.84Å
271G97.3Very high97.4Very high22 Ų2243.5 Ų43.523%0.22723%0.229CC..  trans82.1-5.2-175.100000114.5H230 N267H230-G271 VanDerWaalsContact CE1-CA 3.42Å; H230-G271 WeakPolarHBondContact CE1-CA 3.37Å; H230-G271 PolarHBondContact CE1-N 3.49Å; H230-G271 WeakPolarHBondContact ND1-CA 3.36Å; H230-G271 PolarHBondContact NE2-N 2.83Å; N267-G271 WeakPolarHBondContact O-CA 3.5Å; N267-G271 PolarHBondContact O-N 3.45Å
272I97.7Very high97.3Very high105 Ų10548.3 Ų48.354%0.53826%0.258SS..  trans-76.7136.2-170.7-62.1172.9000110.6W266 N267 S270 V274W266-I272 CarbonylContact C-O 3.58Å; W266-I272 VanDerWaalsContact CA-O 3.27Å; W266-I272 WeakPolarHBondContact CA-O 3.32Å; N267-I272 PolarHBondContact N-O 3.01Å; S270-I272 PolarHBondContact O-N 2.87Å; S270-I272 PolarHBondContact OG-N 2.84Å; I272-V274 PolarHBondContact O-N 2.94Å
273K98.3Very high97.2Very high71 Ų7146.1 Ų46.131%0.30925%0.254SS..EExtended strand (participates in β ladder)trans-71.4113.1171.1-171.5171.8-73.6174.40109.4G233 G234 V265 W266 V276G233-K273 PolarHBondContact O-NZ 2.83Å; G234-K273 PolarHBondContact O-NZ 3.5Å; V265-K273 CarbonylContact O-C 3.55Å; W266-K273 VanDerWaalsContact CD1-CA 3.48Å; W266-K273 HydrophobicContact CG-CB 4.46Å; K273-V276 HydrophobicContact CD-CG2 3.96Å
274V97.5Very high97.1Very high4 Ų448.3 Ų48.32%0.02427%0.268CS..EExtended strand (participates in β ladder)trans-85.1-44.1-173.3172.80000111.4D5 L8 R9 F253 V265 N267 I272D5-V274 HydrophobicContact CB-CG1 3.76Å; L8-V274 HydrophobicContact CB-CG1 4.17Å; L8-V274 HydrophobicContact CD1-CG1 4.35Å; R9-V274 VanDerWaalsContact CZ-O 3.31Å; R9-V274 PolarHBondContact NE-O 2.93Å; R9-V274 PolarHBondContact NH2-O 2.85Å; F253-V274 HydrophobicContact CD1-CG2 4.1Å; F253-V274 HydrophobicContact CE1-CG2 3.94Å; V265-V274 PolarHBondContact O-N 3.48Å; N267-V274 HydrophobicContact CB-CG2 3.75Å; I272-V274 PolarHBondContact O-N 2.94Å
275A97.6Very high97.1Very high9 Ų947.7 Ų47.77%0.07427%0.265CS..EExtended strand (participates in β ladder)trans-149.2154.4-175.100000112.2R9 V265 L277R9-A275 HydrophobicContact CG-CB 3.97Å; V265-A275 HydrophobicContact CB-CB 4.23Å; V265-A275 HydrophobicContact CG2-CB 4.35Å; V265-A275 PolarHBondContact N-O 2.74Å; V265-A275 PolarHBondContact O-N 3.26Å; A275-L277 HydrophobicContact CB-CD2 4.03Å; A275-L277 HydrophobicContact CB-CG 4.37Å
276V98.2Very high97Very high76 Ų7648.1 Ų48.146%0.46127%0.268SS..EExtended strand (participates in β ladder)trans-127.5110.2163-176.80000106.6K262 I263 K273K262-V276 HydrophobicContact CB-CG1 4.15Å; K262-V276 HydrophobicContact CD-CG1 3.75Å; K262-V276 HydrophobicContact CG-CG1 4.49Å; I263-V276 CarbonylContact O-C 3.48Å; I263-V276 WeakPolarHBondContact O-CA 3.2Å; K273-V276 HydrophobicContact CD-CG2 3.96Å
277L98.2Very high96.8Very high8 Ų847.8 Ų47.84%0.04227%0.266CS..EExtended strand (participates in β ladder)trans-99.5129.6-176.1-49.7176.3000109.2F11 K262 I263 V265 A275 F297 W307F11-L277 HydrophobicContact CB-CD1 3.89Å; K262-L277 CarbonylContact C-O 3.59Å; K262-L277 WeakPolarHBondContact CA-O 3.16Å; I263-L277 HydrophobicContact CB-CB 4.23Å; I263-L277 PolarHBondContact N-O 2.53Å; I263-L277 PolarHBondContact O-N 2.78Å; V265-L277 HydrophobicContact CG2-CD1 4.5Å; A275-L277 HydrophobicContact CB-CD2 4.03Å; A275-L277 HydrophobicContact CB-CG 4.37Å; L277-F297 HydrophobicContact CD1-CE1 4.01Å; L277-F297 HydrophobicContact CD1-CZ 3.72Å; L277-W307 HydrophobicContact CB-CH2 3.85Å; L277-W307 HydrophobicContact CB-CZ3 3.69Å; L277-W307 HydrophobicContact CD1-CE3 4.47Å; L277-W307 HydrophobicContact CD1-CZ3 4.34Å
278D97.1Very high96.8Very high71 Ų7146.5 Ų46.538%0.3826%0.26SS..EExtended strand (participates in β ladder)trans-114.7106.8178.4-177.7-2.1000109.5K262 K280K262-D278 HydrophobicContact CG-CB 4.41Å; D278-K280 WeakPolarHBondContact OD1-CD 3.43Å; D278-K280 PolarHBondContact OD1-N 3.29Å; D278-K280 IonicContact OD1-NZ 3.19Å; D278-K280 IonicContact OD2-NZ 2.9Å; D278-K280 PolarHBondContact OD2-NZ 2.89Å
279G94.2Very high96.8Very high14 Ų1447.4 Ų47.414%0.14426%0.263CS..  trans-97.87.4-18000000113.2V13 H281 W307V13-G279 VanDerWaalsContact CG2-CA 3.4Å; G279-H281 VanDerWaalsContact C-N 3.25Å; G279-H281 PolarHBondContact O-N 2.86Å; G279-W307 VanDerWaalsContact N-CH2 3.31Å
280K94.7Very high96.9Very high160 Ų16040.1 Ų40.170%0.69623%0.228SC*.  trans54.740.8-173.6-51.2-60.6175.9-166.60112.6D278D278-K280 WeakPolarHBondContact OD1-CD 3.43Å; D278-K280 PolarHBondContact OD1-N 3.29Å; D278-K280 IonicContact OD1-NZ 3.19Å; D278-K280 IonicContact OD2-NZ 2.9Å; D278-K280 PolarHBondContact OD2-NZ 2.89Å
281H96.8Very high96.9Very high25 Ų2537.3 Ų37.312%0.11621%0.209CC..  trans-58.6141.4170.6-80.5-91.3000110.1G279 G283 I285 S299 C301 W307G279-H281 VanDerWaalsContact C-N 3.25Å; G279-H281 PolarHBondContact O-N 2.86Å; H281-G283 PolarHBondContact O-N 2.75Å; H281-I285 HydrophobicContact CB-CD1 4.35Å; H281-I285 HydrophobicContact CB-CG1 4.07Å; H281-I285 WeakPolarHBondContact CD2-CD1 3.44Å; H281-S299 PolarHBondContact CE1-OG 3.41Å; H281-S299 PolarHBondContact NE2-OG 2.97Å; H281-C301 PolarHBondContact ND1-SG 3.06Å; H281-W307 AromaticContact NE2-CZ2 3.98Å
282T94.4Very high96.7Very high102 Ų10239.1 Ų39.163%0.62622%0.217SC*.SBendtrans-77.4-2.9-176.9460000114S302 N303T282-S302 PolarHBondContact OG1-OG 3.2Å; T282-N303 PolarHBondContact OG1-ND2 2.84Å
283G95.4Very high96.5Very high19 Ų1941 Ų4120%0.19622%0.221CC..SBendtrans-176.3-168.5-176.400000112H281 I285H281-G283 PolarHBondContact O-N 2.75Å; G283-I285 PolarHBondContact O-N 3.48Å
284P97Very high96.3Very high45 Ų4541.4 Ų41.429%0.29222%0.223SC..  trans-56.9131.5-177.5-26.135.2000112.4V241 S258 E259 T286 C301V241-P284 HydrophobicContact CG1-CB 4.08Å; V241-P284 HydrophobicContact CG2-CB 4.39Å; V241-P284 HydrophobicContact CG2-CG 4.27Å; S258-P284 WeakPolarHBondContact O-CA 3.35Å; E259-P284 HydrophobicContact CG-CG 4.05Å; P284-T286 PolarHBondContact O-N 2.71Å; P284-C301 WeakPolarHBondContact O-CA 3.47Å; P284-C301 WeakPolarHBondContact O-CB 3.34Å
285I98Very high96.2Very high0 Ų043.3 Ų43.30%023%0.232CC..  trans-82.3103.1172.5-62.9175.2000108.2L243 S258 G261 I263 H281 G283 L288 A300L243-I285 WeakPolarHBondContact CD2-O 3.44Å; S258-I285 PolarHBondContact O-N 3.08Å; S258-I285 VanDerWaalsContact O-N 3.09Å; G261-I285 WeakPolarHBondContact O-CD1 3.3Å; I263-I285 HydrophobicContact CD1-CD1 4.12Å; I263-I285 HydrophobicContact CG1-CD1 3.48Å; I263-I285 VanDerWaalsContact CG1-CD1 3.48Å; H281-I285 HydrophobicContact CB-CD1 4.35Å; H281-I285 HydrophobicContact CB-CG1 4.07Å; H281-I285 WeakPolarHBondContact CD2-CD1 3.44Å; G283-I285 PolarHBondContact O-N 3.48Å; I285-L288 HydrophobicContact CG2-CD2 4.32Å; I285-A300 CarbonylContact C-O 3.6Å; I285-A300 VanDerWaalsContact CA-O 3.3Å; I285-A300 WeakPolarHBondContact CA-O 3.28Å
286T95.9Very high96.2Very high9 Ų943.5 Ų43.56%0.05523%0.232CC..  trans-79.9-34.6-170.952.70000112.1K23 I24 E244 P284 A300K23-T286 HydrophobicContact CD-CG2 4.2Å; K23-T286 HydrophobicContact CG-CG2 4.27Å; I24-T286 PolarHBondContact O-OG1 2.77Å; E244-T286 PolarHBondContact N-O 2.85Å; P284-T286 PolarHBondContact O-N 2.71Å; T286-A300 PolarHBondContact N-O 3.45Å; T286-A300 PolarHBondContact OG1-O 2.83Å
287C95.5Very high96.1Very high1 Ų140 Ų401%0.00721%0.211CC..EExtended strand (participates in β ladder)trans-145.5152.1179.251.30000111.2F27 E244 A300F27-C287 HydrophobicContact CD1-CB 4.28Å; F27-C287 WeakPolarHBondContact CD1-SG 3.37Å; F27-C287 HydrophobicContact CE1-CB 4.19Å; E244-C287 HydrophobicContact CB-CB 4.44Å; C287-A300 PolarHBondContact O-N 3.16Å
288L97.8Very high96.2Very high1 Ų139.6 Ų39.61%0.00521%0.209CC..EExtended strand (participates in β ladder)trans-154.9147.6174.962.5150.3000109.6E244 S246 M255 I263 I285 A298E244-L288 WeakPolarHBondContact O-CD2 3.5Å; S246-L288 VanDerWaalsContact CB-O 3.31Å; S246-L288 WeakPolarHBondContact CB-O 3.38Å; S246-L288 PolarHBondContact OG-O 2.84Å; M255-L288 HydrophobicContact CB-CD1 3.37Å; M255-L288 HydrophobicContact CE-CD1 4.2Å; I263-L288 HydrophobicContact CG2-CD1 3.93Å; I285-L288 HydrophobicContact CG2-CD2 4.32Å; L288-A298 VanDerWaalsContact CA-O 3.27Å; L288-A298 WeakPolarHBondContact CA-O 3.48Å; L288-A298 WeakPolarHBondContact CB-O 3.44Å
289Q98Very high96.2Very high22 Ų2236.2 Ų36.210%0.10319%0.19CC..EExtended strand (participates in β ladder)trans-151.2147178.6-58.3-178.1-10.600108.8F27 F29 F297 A298F27-Q289 HydrophobicContact CE2-CB 3.7Å; F27-Q289 HydrophobicContact CE2-CG 3.84Å; F27-Q289 HydrophobicContact CZ-CB 3.95Å; F27-Q289 HydrophobicContact CZ-CG 4Å; F27-Q289 PolarHBondContact O-NE2 3.09Å; F27-Q289 VanDerWaalsContact O-NE2 3.16Å; F29-Q289 HydrophobicContact CD2-CB 4.03Å; F29-Q289 HydrophobicContact CE2-CB 4.01Å; F29-Q289 WeakPolarHBondContact CE2-O 3.37Å; Q289-F297 WeakPolarHBondContact O-CA 3.14Å; Q289-F297 VanDerWaalsContact O-CB 3.28Å; Q289-F297 WeakPolarHBondContact O-CB 3.39Å; Q289-A298 PolarHBondContact N-O 2.48Å; Q289-A298 VanDerWaalsContact N-O 3.12Å; Q289-A298 PolarHBondContact O-N 3.41Å
290F97.8Very high96.4Very high18 Ų1835.5 Ų35.58%0.07918%0.184CC..EExtended strand (participates in β ladder)trans-82.9143.2169.5-144.3-80.3000109.8L3 F11 T248 P249 M255 M295 T296 F297L3-F290 HydrophobicContact CD1-CE1 4.44Å; L3-F290 HydrophobicContact CD1-CE2 4.33Å; L3-F290 HydrophobicContact CD1-CZ 4.13Å; L3-F290 HydrophobicContact CD2-CE2 4.13Å; L3-F290 HydrophobicContact CD2-CZ 3.7Å; F11-F290 HydrophobicContact CE1-CE2 4.45Å; F11-F290 HydrophobicContact CE1-CZ 4.31Å; F11-F290 HydrophobicContact CE2-CZ 4.5Å; F11-F290 AromaticContact CZ-CE2 3.98Å; F11-F290 HydrophobicContact CZ-CE2 3.98Å; F11-F290 AromaticContact CZ-CZ 3.71Å; F11-F290 HydrophobicContact CZ-CZ 3.71Å; T248-F290 HydrophobicContact CG2-CD2 3.97Å; T248-F290 HydrophobicContact CG2-CE2 4.33Å; P249-F290 VanDerWaalsContact CD-CD1 3.46Å; P249-F290 HydrophobicContact CG-CB 3.97Å; P249-F290 HydrophobicContact CG-CD1 3.53Å; P249-F290 HydrophobicContact CG-CE1 4.35Å; P249-F290 HydrophobicContact CG-CG 4.01Å; M255-F290 HydrophobicContact SD-CD2 3.92Å; F290-M295 HydrophobicContact CZ-CG 4.37Å; F290-T296 VanDerWaalsContact CD1-O 3.24Å; F290-T296 WeakPolarHBondContact CD1-O 3.37Å; F290-T296 WeakPolarHBondContact CE1-O 3.29Å; F290-F297 HydrophobicContact CB-CB 4.31Å; F290-F297 HydrophobicContact CD2-CB 3.69Å; F290-F297 HydrophobicContact CD2-CD1 4.23Å; F290-F297 HydrophobicContact CD2-CG 4.33Å; F290-F297 HydrophobicContact CE2-CB 4.13Å; F290-F297 AromaticContact CE2-CD1 3.99Å; F290-F297 HydrophobicContact CE2-CD1 3.99Å; F290-F297 HydrophobicContact CG-CB 4Å
291N97.4Very high96.5Very high1 Ų128 Ų281%0.00515%0.151CC..  trans-67135.2175.7-174.6-67.1000110.1F29 G33 K293 F294 T296F29-N291 HydrophobicContact CD1-CB 4.31Å; F29-N291 WeakPolarHBondContact CD1-ND2 3.3Å; F29-N291 HydrophobicContact CE1-CB 4.02Å; F29-N291 VanDerWaalsContact CE1-ND2 3.33Å; F29-N291 WeakPolarHBondContact CE1-ND2 3.18Å; F29-N291 HydrophobicContact CE2-CB 4.4Å; F29-N291 HydrophobicContact CZ-CB 4.06Å; G33-N291 WeakPolarHBondContact CA-OD1 3.45Å; G33-N291 PolarHBondContact O-ND2 3.18Å; N291-K293 PolarHBondContact O-N 3.42Å; N291-K293 PolarHBondContact OD1-N 3.33Å; N291-F294 PolarHBondContact OD1-N 3.3Å; N291-T296 HydrophobicContact CB-CG2 3.43Å; N291-T296 VanDerWaalsContact CB-CG2 3.43Å; N291-T296 WeakPolarHBondContact CB-O 3.34Å; N291-T296 PolarHBondContact N-O 3.47Å
292P94.2Very high96.5Very high61 Ų6128.7 Ų28.740%0.39616%0.159SC..SBendtrans-71-14.1-174.827.7-35.6000114.3F29F29-P292 HydrophobicContact CB-CG 4.25Å
293K93.1Very high96.6Very high144 Ų14424.6 Ų24.663%0.62613%0.133SC*.SBendtrans-124.1-40.3-175.1-65.3-59.4-174.2-175.90114N32 N291N32-K293 VanDerWaalsContact O-CG 3.25Å; N32-K293 WeakPolarHBondContact O-CG 3.45Å; N291-K293 PolarHBondContact O-N 3.42Å; N291-K293 PolarHBondContact OD1-N 3.33Å
294F94.6Very high96.7Very high79 Ų7923.7 Ų23.735%0.34612%0.124SC..SBendtrans-100.7152.2-175-55.1-59.2000111.2G33 E34 N291 T296G33-F294 WeakPolarHBondContact O-CD2 3.5Å; G33-F294 WeakPolarHBondContact O-CE2 3.49Å; E34-F294 HydrophobicContact CG-CE2 4.31Å; E34-F294 HydrophobicContact CG-CZ 4.46Å; N291-F294 PolarHBondContact OD1-N 3.3Å; F294-T296 HydrophobicContact CB-CG2 3.77Å; F294-T296 PolarHBondContact O-N 3.2Å
295M94.8Very high96.8Very high44 Ų4421.6 Ų21.622%0.21711%0.11CC..SBendtrans-77.769.1174.4-171.3162.8-77.200110.8M1 L3 V7 F11 F290 P309M1-M295 HydrophobicContact CB-CE 3.48Å; M1-M295 VanDerWaalsContact CB-CE 3.48Å; M1-M295 HydrophobicContact CB-SD 3.71Å; M1-M295 HydrophobicContact CG-CE 3.68Å; M1-M295 HydrophobicContact CG-SD 3.51Å; M1-M295 VanDerWaalsContact CG-SD 3.51Å; M1-M295 WeakPolarHBondContact O-CE 3.45Å; M1-M295 HydrophobicContact SD-CE 4.24Å; M1-M295 HydrophobicContact SD-SD 3.25Å; L3-M295 HydrophobicContact CD2-CE 3.74Å; L3-M295 HydrophobicContact CD2-CG 4.42Å; L3-M295 HydrophobicContact CD2-SD 4.3Å; L3-M295 HydrophobicContact CG-CE 4.07Å; V7-M295 HydrophobicContact CG1-SD 3.71Å; F11-M295 HydrophobicContact CZ-CG 3.92Å; F290-M295 HydrophobicContact CZ-CG 4.37Å; M295-P309 HydrophobicContact CG-CG 4.02Å; M295-P309 WeakPolarHBondContact O-CD 3.13Å; M295-P309 HydrophobicContact SD-CG 4.24Å
296T96.2Very high96.8Very high14 Ų1422.2 Ų22.29%0.08611%0.113CC..  trans-150.4156.2-177.9-176.30000108.6F290 N291 F294 W307F290-T296 VanDerWaalsContact CD1-O 3.24Å; F290-T296 WeakPolarHBondContact CD1-O 3.37Å; F290-T296 WeakPolarHBondContact CE1-O 3.29Å; N291-T296 HydrophobicContact CB-CG2 3.43Å; N291-T296 VanDerWaalsContact CB-CG2 3.43Å; N291-T296 WeakPolarHBondContact CB-O 3.34Å; N291-T296 PolarHBondContact N-O 3.47Å; F294-T296 HydrophobicContact CB-CG2 3.77Å; F294-T296 PolarHBondContact O-N 3.2Å; T296-W307 VanDerWaalsContact CA-O 3.29Å; T296-W307 WeakPolarHBondContact CA-O 3.38Å; T296-W307 WeakPolarHBondContact CB-O 3.49Å; T296-W307 PolarHBondContact OG1-O 3.38Å
297F98Very high96.9Very high1 Ų121.9 Ų21.90%0.00411%0.11CC..EExtended strand (participates in β ladder)trans-139.3162.7170.673.5-101.3000110F11 M255 I263 L277 Q289 F290 W307F11-F297 HydrophobicContact CB-CE1 3.81Å; F11-F297 HydrophobicContact CB-CZ 4.45Å; F11-F297 AromaticContact CD1-CD1 3.51Å; F11-F297 HydrophobicContact CD1-CD1 3.51Å; F11-F297 AromaticContact CD1-CE1 3.31Å; F11-F297 HydrophobicContact CD1-CE1 3.31Å; F11-F297 HydrophobicContact CD1-CZ 4.43Å; F11-F297 HydrophobicContact CD2-CE1 4.37Å; F11-F297 AromaticContact CE1-CD1 3.62Å; F11-F297 HydrophobicContact CE1-CD1 3.62Å; F11-F297 AromaticContact CE1-CE1 3.93Å; F11-F297 HydrophobicContact CE1-CE1 3.93Å; F11-F297 HydrophobicContact CG-CD1 4.14Å; F11-F297 AromaticContact CG-CE1 3.58Å; F11-F297 HydrophobicContact CG-CE1 3.58Å; F11-F297 HydrophobicContact CZ-CD1 4.34Å; M255-F297 HydrophobicContact CE-CD1 3.86Å; M255-F297 HydrophobicContact CE-CD2 4.05Å; M255-F297 HydrophobicContact CE-CE1 3.78Å; M255-F297 HydrophobicContact CE-CE2 4.01Å; M255-F297 HydrophobicContact CE-CG 3.99Å; M255-F297 HydrophobicContact CE-CZ 3.87Å; I263-F297 HydrophobicContact CD1-CE2 3.46Å; I263-F297 VanDerWaalsContact CD1-CE2 3.46Å; I263-F297 HydrophobicContact CD1-CZ 3.97Å; L277-F297 HydrophobicContact CD1-CE1 4.01Å; L277-F297 HydrophobicContact CD1-CZ 3.72Å; Q289-F297 WeakPolarHBondContact O-CA 3.14Å; Q289-F297 VanDerWaalsContact O-CB 3.28Å; Q289-F297 WeakPolarHBondContact O-CB 3.39Å; F290-F297 HydrophobicContact CB-CB 4.31Å; F290-F297 HydrophobicContact CD2-CB 3.69Å; F290-F297 HydrophobicContact CD2-CD1 4.23Å; F290-F297 HydrophobicContact CD2-CG 4.33Å; F290-F297 HydrophobicContact CE2-CB 4.13Å; F290-F297 AromaticContact CE2-CD1 3.99Å; F290-F297 HydrophobicContact CE2-CD1 3.99Å; F290-F297 HydrophobicContact CG-CB 4Å; F297-W307 HydrophobicContact CD1-CB 3.79Å; F297-W307 HydrophobicContact CD1-CG 4.44Å; F297-W307 HydrophobicContact CD2-CB 3.91Å; F297-W307 AromaticContact CD2-CD1 3.67Å; F297-W307 AromaticContact CD2-CG 3.84Å; F297-W307 HydrophobicContact CD2-CG 3.84Å; F297-W307 HydrophobicContact CE1-CB 3.51Å; F297-W307 HydrophobicContact CE1-CD2 4.29Å; F297-W307 HydrophobicContact CE1-CE3 4.49Å; F297-W307 AromaticContact CE1-CG 3.93Å; F297-W307 HydrophobicContact CE1-CG 3.93Å; F297-W307 HydrophobicContact CE2-CB 3.61Å; F297-W307 AromaticContact CE2-CD1 3.2Å; F297-W307 AromaticContact CE2-CD2 3.58Å; F297-W307 HydrophobicContact CE2-CD2 3.58Å; F297-W307 AromaticContact CE2-CE2 3.78Å; F297-W307 HydrophobicContact CE2-CE3 4.38Å; F297-W307 AromaticContact CE2-CG 3.19Å; F297-W307 HydrophobicContact CE2-CG 3.19Å; F297-W307 AromaticContact CE2-NE1 3.58Å; F297-W307 HydrophobicContact CG-CB 3.98Å; F297-W307 HydrophobicContact CG-CG 4.4Å; F297-W307 HydrophobicContact CZ-CB 3.4Å; F297-W307 VanDerWaalsContact CZ-CB 3.4Å; F297-W307 AromaticContact CZ-CD1 3.79Å; F297-W307 AromaticContact CZ-CD2 3.38Å; F297-W307 HydrophobicContact CZ-CD2 3.38Å; F297-W307 AromaticContact CZ-CE2 3.96Å; F297-W307 AromaticContact CZ-CE3 3.74Å; F297-W307 HydrophobicContact CZ-CE3 3.74Å; F297-W307 AromaticContact CZ-CG 3.25Å; F297-W307 HydrophobicContact CZ-CG 3.25Å; F297-W307 PolarHBondContact N-O 3.01Å; F297-W307 PolarHBondContact O-N 2.8Å
298A98.5Very high96.9Very high0 Ų026 Ų260%013%0.132CC..EExtended strand (participates in β ladder)trans-117.3150.7174.100000110.5F27 F29 L288 Q289 M304 A305 F306F27-A298 HydrophobicContact CE2-CB 3.81Å; F27-A298 HydrophobicContact CZ-CB 3.72Å; F27-A298 WeakPolarHBondContact CZ-O 3.32Å; F29-A298 HydrophobicContact CE2-CB 4.08Å; F29-A298 HydrophobicContact CZ-CB 3.65Å; L288-A298 VanDerWaalsContact CA-O 3.27Å; L288-A298 WeakPolarHBondContact CA-O 3.48Å; L288-A298 WeakPolarHBondContact CB-O 3.44Å; Q289-A298 PolarHBondContact N-O 2.48Å; Q289-A298 VanDerWaalsContact N-O 3.12Å; Q289-A298 PolarHBondContact O-N 3.41Å; A298-M304 HydrophobicContact CB-SD 3.88Å; A298-A305 VanDerWaalsContact CA-O 3.27Å; A298-A305 WeakPolarHBondContact CA-O 3.23Å; A298-F306 HydrophobicContact CB-CD1 3.91Å; A298-F306 HydrophobicContact CB-CE1 4.12Å
299S98.5Very high96.8Very high0 Ų027 Ų270%014%0.138CC..EExtended strand (participates in β ladder)trans-137147.3169.658.50000109.5H281 A305 W307H281-S299 PolarHBondContact CE1-OG 3.41Å; H281-S299 PolarHBondContact NE2-OG 2.97Å; S299-A305 PolarHBondContact N-O 2.91Å; S299-A305 PolarHBondContact O-N 3.38Å; S299-W307 PolarHBondContact OG-NE1 3.19Å
300A98Very high96.4Very high0 Ų028.5 Ų28.50%015%0.15CC..EExtended strand (participates in β ladder)trans-132.1136.3-175.300000112.2I24 F27 I285 T286 C287 N303 M304I24-A300 HydrophobicContact CB-CB 3.92Å; I24-A300 HydrophobicContact CD1-CB 4.06Å; I24-A300 HydrophobicContact CG2-CB 3.73Å; F27-A300 HydrophobicContact CD1-CB 3.87Å; F27-A300 HydrophobicContact CE1-CB 4.02Å; I285-A300 CarbonylContact C-O 3.6Å; I285-A300 VanDerWaalsContact CA-O 3.3Å; I285-A300 WeakPolarHBondContact CA-O 3.28Å; T286-A300 PolarHBondContact N-O 3.45Å; T286-A300 PolarHBondContact OG1-O 2.83Å; C287-A300 PolarHBondContact O-N 3.16Å; A300-N303 WeakPolarHBondContact CA-O 3.41Å; A300-M304 HydrophobicContact CB-CE 4.03Å; A300-M304 HydrophobicContact CB-SD 4.25Å
301C96.7Very high95.5Very high3 Ų333.9 Ų33.92%0.0218%0.178CC..SBendtrans-122.4-120.1163.862.30000108.3I24 H281 P284 N303I24-C301 WeakPolarHBondContact CA-O 3.4Å; I24-C301 VanDerWaalsContact CB-O 3.24Å; I24-C301 WeakPolarHBondContact CB-O 3.48Å; I24-C301 PolarHBondContact N-O 2.79Å; H281-C301 PolarHBondContact ND1-SG 3.06Å; P284-C301 WeakPolarHBondContact O-CA 3.47Å; P284-C301 WeakPolarHBondContact O-CB 3.34Å; C301-N303 PolarHBondContact N-O 3.47Å; C301-N303 PolarHBondContact SG-N 2.8Å
302S96.1Very high94Very high38 Ų3840.6 Ų40.627%0.26621%0.213SC..SBendtrans-74.6-13.7159.164.90000112.9T282T282-S302 PolarHBondContact OG1-OG 3.2Å
303N97.1Very high91.6Very high17 Ų1748.5 Ų48.59%0.09125%0.253CS..SBendtrans-123.7147.8179.4-60.1-55000109.5V16 F17 R18 T282 A300 C301V16-N303 HydrophobicContact CG1-CB 3.89Å; F17-N303 WeakPolarHBondContact O-CA 3.5Å; F17-N303 WeakPolarHBondContact O-CB 3.27Å; R18-N303 WeakPolarHBondContact CG-OD1 3.12Å; T282-N303 PolarHBondContact OG1-ND2 2.84Å; A300-N303 WeakPolarHBondContact CA-O 3.41Å; C301-N303 PolarHBondContact N-O 3.47Å; C301-N303 PolarHBondContact SG-N 2.8Å
304M97.9Very high91.6Very high0 Ų043.8 Ų43.80%023%0.234CC..EExtended strand (participates in β ladder)trans-88.6132171.2-179.761.671.600109.2V16 F17 I24 F27 Y48 A298 A300 F306V16-M304 CarbonylContact C-O 3.47Å; V16-M304 WeakPolarHBondContact CA-O 3.44Å; F17-M304 HydrophobicContact CB-CB 4.23Å; F17-M304 HydrophobicContact CD2-CB 4.14Å; F17-M304 HydrophobicContact CD2-CG 4.04Å; F17-M304 PolarHBondContact N-O 3.47Å; F17-M304 PolarHBondContact O-N 3.3Å; I24-M304 HydrophobicContact CD1-CB 3.96Å; I24-M304 HydrophobicContact CD1-CE 4.33Å; F27-M304 HydrophobicContact CB-CE 3.8Å; F27-M304 HydrophobicContact CD1-CE 3.74Å; F27-M304 HydrophobicContact CD1-SD 4.45Å; F27-M304 HydrophobicContact CD2-CE 4.47Å; F27-M304 HydrophobicContact CE1-CE 4.4Å; F27-M304 HydrophobicContact CG-CE 3.78Å; Y48-M304 HydrophobicContact CE2-CE 4.45Å; Y48-M304 HydrophobicContact CE2-CG 4.33Å; A298-M304 HydrophobicContact CB-SD 3.88Å; A300-M304 HydrophobicContact CB-CE 4.03Å; A300-M304 HydrophobicContact CB-SD 4.25Å; M304-F306 HydrophobicContact CG-CD1 4.15Å; M304-F306 HydrophobicContact CG-CE1 3.65Å; M304-F306 HydrophobicContact SD-CE1 4.13Å
305A98.2Very high91.4Very high1 Ų141.9 Ų41.91%0.00823%0.228CC..EExtended strand (participates in β ladder)trans-124.2131.9176.200000110.8V13 K15 V16 A298 S299V13-A305 HydrophobicContact CG1-CB 4.31Å; V13-A305 HydrophobicContact CG2-CB 4.46Å; K15-A305 CarbonylContact O-C 3.57Å; K15-A305 WeakPolarHBondContact O-CA 3.45Å; V16-A305 HydrophobicContact CG2-CB 4.41Å; A298-A305 VanDerWaalsContact CA-O 3.27Å; A298-A305 WeakPolarHBondContact CA-O 3.23Å; S299-A305 PolarHBondContact N-O 2.91Å; S299-A305 PolarHBondContact O-N 3.38Å
306F98Very high91.2Very high12 Ų1241.8 Ų41.85%0.05323%0.229CC..EExtended strand (participates in β ladder)trans-102138.9172.6-68.8-1000110.1A14 K15 F17 V36 Y48 A298 M304A14-F306 PolarHBondContact N-O 3.12Å; K15-F306 PolarHBondContact N-O 3.39Å; K15-F306 PolarHBondContact O-N 3.09Å; F17-F306 HydrophobicContact CD2-CE1 4.38Å; F17-F306 HydrophobicContact CD2-CZ 4.44Å; F17-F306 AromaticContact CE2-CD1 3.92Å; F17-F306 HydrophobicContact CE2-CD1 3.92Å; F17-F306 AromaticContact CE2-CD2 3.62Å; F17-F306 HydrophobicContact CE2-CD2 3.62Å; F17-F306 AromaticContact CE2-CE1 3.84Å; F17-F306 HydrophobicContact CE2-CE1 3.84Å; F17-F306 AromaticContact CE2-CE2 3.54Å; F17-F306 HydrophobicContact CE2-CE2 3.54Å; F17-F306 AromaticContact CE2-CG 3.79Å; F17-F306 HydrophobicContact CE2-CG 3.79Å; F17-F306 AromaticContact CE2-CZ 3.64Å; F17-F306 HydrophobicContact CE2-CZ 3.64Å; F17-F306 AromaticContact CZ-CD2 3.96Å; F17-F306 HydrophobicContact CZ-CD2 3.96Å; F17-F306 AromaticContact CZ-CE2 3.74Å; F17-F306 HydrophobicContact CZ-CE2 3.74Å; F17-F306 HydrophobicContact CZ-CZ 4.17Å; V36-F306 HydrophobicContact CG1-CE1 3.63Å; V36-F306 HydrophobicContact CG1-CZ 3.38Å; Y48-F306 HydrophobicContact CG-CZ 4.28Å; A298-F306 HydrophobicContact CB-CD1 3.91Å; A298-F306 HydrophobicContact CB-CE1 4.12Å; M304-F306 HydrophobicContact CG-CD1 4.15Å; M304-F306 HydrophobicContact CG-CE1 3.65Å; M304-F306 HydrophobicContact SD-CE1 4.13Å
307W98Very high90.9Very high2 Ų243.4 Ų43.41%0.00824%0.237CC..EExtended strand (participates in β ladder)trans-122.6130-172.8-63.976.1000111.2F11 R12 V13 I263 L277 G279 H281 T296 F297 S299F11-W307 HydrophobicContact CB-CE3 4.4Å; F11-W307 HydrophobicContact CD1-CB 3.94Å; R12-W307 VanDerWaalsContact C-CE3 3.42Å; R12-W307 VanDerWaalsContact O-CA 3.28Å; R12-W307 WeakPolarHBondContact O-CA 3.48Å; V13-W307 HydrophobicContact CG2-CD2 3.74Å; V13-W307 VanDerWaalsContact CG2-CE2 3.46Å; V13-W307 HydrophobicContact CG2-CE3 3.92Å; V13-W307 HydrophobicContact CG2-CH2 3.69Å; V13-W307 HydrophobicContact CG2-CZ2 3.45Å; V13-W307 VanDerWaalsContact CG2-CZ2 3.45Å; V13-W307 HydrophobicContact CG2-CZ3 3.88Å; I263-W307 HydrophobicContact CD1-CH2 4.18Å; I263-W307 HydrophobicContact CD1-CZ2 3.52Å; I263-W307 HydrophobicContact CG1-CZ2 4.38Å; L277-W307 HydrophobicContact CB-CH2 3.85Å; L277-W307 HydrophobicContact CB-CZ3 3.69Å; L277-W307 HydrophobicContact CD1-CE3 4.47Å; L277-W307 HydrophobicContact CD1-CZ3 4.34Å; G279-W307 VanDerWaalsContact N-CH2 3.31Å; H281-W307 AromaticContact NE2-CZ2 3.98Å; T296-W307 VanDerWaalsContact CA-O 3.29Å; T296-W307 WeakPolarHBondContact CA-O 3.38Å; T296-W307 WeakPolarHBondContact CB-O 3.49Å; T296-W307 PolarHBondContact OG1-O 3.38Å; F297-W307 HydrophobicContact CD1-CB 3.79Å; F297-W307 HydrophobicContact CD1-CG 4.44Å; F297-W307 HydrophobicContact CD2-CB 3.91Å; F297-W307 AromaticContact CD2-CD1 3.67Å; F297-W307 AromaticContact CD2-CG 3.84Å; F297-W307 HydrophobicContact CD2-CG 3.84Å; F297-W307 HydrophobicContact CE1-CB 3.51Å; F297-W307 HydrophobicContact CE1-CD2 4.29Å; F297-W307 HydrophobicContact CE1-CE3 4.49Å; F297-W307 AromaticContact CE1-CG 3.93Å; F297-W307 HydrophobicContact CE1-CG 3.93Å; F297-W307 HydrophobicContact CE2-CB 3.61Å; F297-W307 AromaticContact CE2-CD1 3.2Å; F297-W307 AromaticContact CE2-CD2 3.58Å; F297-W307 HydrophobicContact CE2-CD2 3.58Å; F297-W307 AromaticContact CE2-CE2 3.78Å; F297-W307 HydrophobicContact CE2-CE3 4.38Å; F297-W307 AromaticContact CE2-CG 3.19Å; F297-W307 HydrophobicContact CE2-CG 3.19Å; F297-W307 AromaticContact CE2-NE1 3.58Å; F297-W307 HydrophobicContact CG-CB 3.98Å; F297-W307 HydrophobicContact CG-CG 4.4Å; F297-W307 HydrophobicContact CZ-CB 3.4Å; F297-W307 VanDerWaalsContact CZ-CB 3.4Å; F297-W307 AromaticContact CZ-CD1 3.79Å; F297-W307 AromaticContact CZ-CD2 3.38Å; F297-W307 HydrophobicContact CZ-CD2 3.38Å; F297-W307 AromaticContact CZ-CE2 3.96Å; F297-W307 AromaticContact CZ-CE3 3.74Å; F297-W307 HydrophobicContact CZ-CE3 3.74Å; F297-W307 AromaticContact CZ-CG 3.25Å; F297-W307 HydrophobicContact CZ-CG 3.25Å; F297-W307 PolarHBondContact N-O 3.01Å; F297-W307 PolarHBondContact O-N 2.8Å; S299-W307 PolarHBondContact OG-NE1 3.19Å
308L96.1Very high90.5Very high87 Ų8746.1 Ų46.146%0.45525%0.252SS..EExtended strand (participates in β ladder)trans-120.2146.9175.6-64.6175.8000109.7F11 R12 A14F11-L308 CarbonylContact C-O 3.58Å; F11-L308 VanDerWaalsContact CA-O 3.32Å; F11-L308 WeakPolarHBondContact CA-O 3.41Å; F11-L308 VanDerWaalsContact CD1-C 3.43Å; R12-L308 PolarHBondContact N-O 3.28Å; R12-L308 PolarHBondContact O-N 2.88Å; A14-L308 HydrophobicContact CB-CB 4.22Å; A14-L308 HydrophobicContact CB-CD1 3.66Å; A14-L308 HydrophobicContact CB-CG 3.78Å
309P95.3Very high90Very high22 Ų2249.1 Ų49.114%0.14327%0.268CS..EExtended strand (participates in β ladder)trans-64.2137.6168.330.3-33.8000108.9V7 S10 F11 M295 I311V7-P309 HydrophobicContact CG1-CB 4.27Å; S10-P309 WeakPolarHBondContact OG-CA 3.38Å; S10-P309 WeakPolarHBondContact OG-CB 3.11Å; F11-P309 HydrophobicContact CD2-CB 4.23Å; F11-P309 HydrophobicContact CE1-CB 4.46Å; F11-P309 VanDerWaalsContact CE1-CD 3.49Å; F11-P309 HydrophobicContact CE1-CG 4.43Å; F11-P309 HydrophobicContact CE2-CB 4.01Å; F11-P309 HydrophobicContact CZ-CB 4.13Å; F11-P309 HydrophobicContact CZ-CG 4.18Å; M295-P309 HydrophobicContact CG-CG 4.02Å; M295-P309 WeakPolarHBondContact O-CD 3.13Å; M295-P309 HydrophobicContact SD-CG 4.24Å; P309-I311 PolarHBondContact O-N 3.3Å
310T90.9Very high89.4Confident55 Ų5552.6 Ų52.634%0.33729%0.288SS..  trans-69129.8161.258.50000107.6S10 R12S10-T310 WeakPolarHBondContact CB-OG1 3.41Å; S10-T310 WeakPolarHBondContact O-CG2 3.46Å; S10-T310 PolarHBondContact O-N 2.69Å; S10-T310 PolarHBondContact O-OG1 3.16Å; S10-T310 VanDerWaalsContact O-OG1 3.12Å; S10-T310 PolarHBondContact OG-N 2.92Å; S10-T310 PolarHBondContact OG-O 3.35Å; R12-T310 HydrophobicContact CB-CG2 4.34Å; R12-T310 HydrophobicContact CG-CG2 3.68Å
311I77.6Confident88.7Confident131 Ų13156.7 Ų56.767%0.67231%0.31SS*.  trans-85.4110.6164.7-56.9171.2000103.4P309 D313P309-I311 PolarHBondContact O-N 3.3Å; I311-D313 PolarHBondContact O-N 3.23Å
312D66.3Low88Confident141 Ų14161.2 Ų61.275%0.75433%0.334SS*.  trans-69115164.7-62.9-25.2000105.2
313D44.8Very low87.3Confident228 Ų22863.3 Ų63.3100%1.21934%0.34SS*.  trans-62.70170.1-75.5-30.5000111.1I311I311-D313 PolarHBondContact O-N 3.23Å

Retrieved 313 of 313 residues in 300.9 ms (Link to these results)

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