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Elongator complex protein 2

Component of the elongator complex which is required for multiple tRNA modifications, including mcm5U (5-methoxycarbonylmethyl uridine), mcm5s2U (5-methoxycarbonylmethyl-2-thiouridine), and ncm5U (5-carbamoylmethyl uridine). The elongator complex catalyzes the formation of carboxymethyluridine in the wobble base at position 34 in tRNAs.

AlphaFold DB , UniProt , Accession Z4YI78, Species DANRE (Danio rerio, Zebrafish), Gene elp2, Length 836 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
1M46.5Very low81.9Confident242 Ų24262.4 Ų62.4100%1.19238%0.38SS*.  0140.20-78.7-172.1-101.500107.5
2A56.4Low83.2Confident101 Ų10157.2 Ų57.284%0.83535%0.349SS*.PPolyproline II helixtrans-62140.6173.300000109.3
3A67.3Low84.3Confident51 Ų5152.8 Ų52.842%0.42132%0.322SS..PPolyproline II helixtrans-61.7141.517700000110W814A3-W814 HydrophobicContact CB-CH2 4.45Å; A3-W814 HydrophobicContact CB-CZ2 4.29Å
4P81.4Confident85Confident73 Ų7349.4 Ų49.447%0.47430%0.302SS..PPolyproline II helixtrans-62.8148.3175.827.7-34000110.5M6 D7P4-M6 VanDerWaalsContact C-N 3.3Å; P4-D7 HydrophobicContact CG-CB 4.33Å
5V88.2Confident85.9Confident36 Ų3646.3 Ų46.322%0.21828%0.283CS..SBendtrans-64.6-37.8176.6172.90000111.5K777 I831 N832 A835 L836V5-K777 HydrophobicContact CB-CG 4.44Å; V5-K777 HydrophobicContact CG1-CB 3.93Å; V5-K777 HydrophobicContact CG1-CG 4.07Å; V5-I831 WeakPolarHBondContact O-CA 3.15Å; V5-N832 PolarHBondContact O-N 3.46Å; V5-A835 HydrophobicContact CG2-CB 3.95Å; V5-L836 HydrophobicContact CG1-CD2 3.33Å; V5-L836 HydrophobicContact CG1-CG 3.89Å
6M92Very high86.6Confident6 Ų644 Ų443%0.0327%0.268CS..EExtended strand (participates in β ladder)trans-144.4127.9-175.4-178.7174.3-178.400109.1P4 L758 K777 T779 Q783 F829 D830 I831P4-M6 VanDerWaalsContact C-N 3.3Å; M6-L758 HydrophobicContact SD-CD1 4.08Å; M6-K777 HydrophobicContact CB-CG 4.26Å; M6-T779 HydrophobicContact CE-CG2 3.62Å; M6-T779 HydrophobicContact SD-CG2 4.28Å; M6-Q783 PolarHBondContact O-NE2 3.17Å; M6-F829 HydrophobicContact CE-CB 3.79Å; M6-F829 HydrophobicContact CE-CD1 3.27Å; M6-F829 HydrophobicContact CE-CD2 3.73Å; M6-F829 HydrophobicContact CE-CE1 3.61Å; M6-F829 HydrophobicContact CE-CE2 4.04Å; M6-F829 HydrophobicContact CE-CG 3.31Å; M6-F829 HydrophobicContact CE-CZ 3.98Å; M6-F829 HydrophobicContact CG-CB 4.31Å; M6-F829 HydrophobicContact CG-CD1 4.37Å; M6-D830 CarbonylContact C-O 3.57Å; M6-D830 WeakPolarHBondContact CA-O 3.5Å; M6-I831 HydrophobicContact CB-CG1 4.32Å; M6-I831 HydrophobicContact CG-CG1 4Å
7D92.1Very high87Confident83 Ų8349.1 Ų49.144%0.44428%0.281SS..EExtended strand (participates in β ladder)trans-129147.1177.3-165.619.9000110.7P4 F829 D830P4-D7 HydrophobicContact CG-CB 4.33Å; D7-F829 CarbonylContact O-C 3.58Å; D7-F829 WeakPolarHBondContact O-CA 3.28Å; D7-D830 PolarHBondContact N-O 3.26Å; D7-D830 PolarHBondContact O-N 3Å
8T93.3Very high87.4Confident35 Ų3546.7 Ų46.722%0.21527%0.269CS..EExtended strand (participates in β ladder)trans-93.1106179.6-60.40000109.1V11 F829T8-V11 HydrophobicContact CG2-CG2 3.6Å; T8-F829 HydrophobicContact CG2-CD1 4.4Å; T8-F829 HydrophobicContact CG2-CE1 4.28Å; T8-F829 WeakPolarHBondContact OG1-CD1 3.44Å; T8-F829 VanDerWaalsContact OG1-CE1 3.27Å; T8-F829 WeakPolarHBondContact OG1-CE1 3.42Å
9C91.1Very high87.7Confident31 Ų3145.7 Ų45.721%0.20926%0.264CS..EExtended strand (participates in β ladder)trans-86.2-27.8-176.174.50000113I828C9-I828 PolarHBondContact N-O 3.14Å; C9-I828 VanDerWaalsContact SG-C 3.56Å; C9-I828 WeakPolarHBondContact SG-CB 3.4Å; C9-I828 WeakPolarHBondContact SG-CG2 3.47Å; C9-I828 PolarHBondContact SG-O 3.02Å
10H95.6Very high88.1Confident17 Ų1745.2 Ų45.28%0.07926%0.26CS..EExtended strand (participates in β ladder)trans-146.8142.6179.4-179.460.9000111.7S12 F403 W416 K827 I828H10-S12 WeakPolarHBondContact NE2-CB 3.3Å; H10-F403 AromaticContact NE2-CD1 3.73Å; H10-W416 HydrophobicContact CB-CB 3.75Å; H10-W416 HydrophobicContact CB-CG 3.93Å; H10-W416 PolarHBondContact CE1-O 3.2Å; H10-W416 VanDerWaalsContact CG-CB 3.42Å; H10-W416 WeakPolarHBondContact ND1-CB 3.33Å; H10-W416 PolarHBondContact ND1-O 2.99Å; H10-K827 VanDerWaalsContact O-CA 3.29Å; H10-K827 WeakPolarHBondContact O-CA 3.48Å; H10-I828 HydrophobicContact CB-CB 4.11Å; H10-I828 HydrophobicContact CB-CD1 4.23Å; H10-I828 HydrophobicContact CB-CG1 4.25Å; H10-I828 PolarHBondContact N-O 3.04Å; H10-I828 PolarHBondContact O-N 3.38Å
11V97.3Very high88.5Confident11 Ų1143 Ų437%0.06725%0.248CC..EExtended strand (participates in β ladder)trans-134.1111.8170.21780000106.9T8 C13 V48 L51 V825 V826 K827T8-V11 HydrophobicContact CG2-CG2 3.6Å; V11-C13 HydrophobicContact CG1-CB 4.43Å; V11-V48 HydrophobicContact CB-CB 4.04Å; V11-V48 HydrophobicContact CB-CG1 4.28Å; V11-V48 HydrophobicContact CB-CG2 4.34Å; V11-V48 HydrophobicContact CG1-CB 4.44Å; V11-V48 HydrophobicContact CG1-CG1 4.34Å; V11-V48 HydrophobicContact CG1-CG2 4.42Å; V11-L51 HydrophobicContact CG1-CD1 3.71Å; V11-L51 HydrophobicContact CG1-CD2 4.44Å; V11-L51 HydrophobicContact CG1-CG 4.29Å; V11-L51 HydrophobicContact CG2-CD1 4.09Å; V11-V825 HydrophobicContact CG1-CG1 3.66Å; V11-V826 WeakPolarHBondContact CA-O 3.44Å; V11-K827 HydrophobicContact CG2-CG 4.37Å
12S97.4Very high91Very high0 Ų031.9 Ų31.90%019%0.193CC..EExtended strand (participates in β ladder)trans-94.4122.1169.3168.50000108.7H10 S373 G374 F403 V825 V826H10-S12 WeakPolarHBondContact NE2-CB 3.3Å; S12-S373 WeakPolarHBondContact CB-O 3.4Å; S12-S373 PolarHBondContact OG-O 2.83Å; S12-G374 WeakPolarHBondContact OG-CA 3.44Å; S12-F403 VanDerWaalsContact OG-CE1 3.31Å; S12-F403 WeakPolarHBondContact OG-CE1 3.49Å; S12-F403 WeakPolarHBondContact OG-CZ 3.41Å; S12-V825 WeakPolarHBondContact O-CA 3.13Å; S12-V825 WeakPolarHBondContact O-CG1 3.31Å; S12-V826 PolarHBondContact N-O 3.12Å; S12-V826 PolarHBondContact O-N 3.17Å; S12-V826 VanDerWaalsContact O-N 3.11Å
13C96.8Very high92.9Very high1 Ų127.2 Ų27.21%0.00716%0.155CC..  trans-158.5166.4-179.463.70000109.7V11 T34 S373 G374 V825V11-C13 HydrophobicContact CG1-CB 4.43Å; C13-T34 HydrophobicContact CB-CG2 4.15Å; C13-S373 PolarHBondContact N-O 3.36Å; C13-S373 CarbonylContact O-C 3.54Å; C13-G374 PolarHBondContact O-N 3.26Å; C13-V825 HydrophobicContact CB-CG2 4.07Å
14C95.2Very high94.3Very high5 Ų525.5 Ų25.53%0.03414%0.138CC..  trans-133.9168177.475.60000111T34 G353 H375 F376C14-T34 WeakPolarHBondContact O-CB 3.42Å; C14-T34 PolarHBondContact O-OG1 2.96Å; C14-G353 WeakPolarHBondContact CB-O 3.39Å; C14-H375 PolarHBondContact SG-O 2.81Å; C14-H375 VanDerWaalsContact SG-O 3.35Å; C14-F376 WeakPolarHBondContact SG-CA 3.41Å; C14-F376 WeakPolarHBondContact SG-CB 3.19Å
15A97.2Very high95Very high2 Ų222.1 Ų22.12%0.01712%0.115CC..  trans-67.2148.3175.200000111.3V21 V22 F32 G33 H349 G353 L355A15-V21 HydrophobicContact CB-CG1 4.11Å; A15-V22 HydrophobicContact CB-CG2 4.01Å; A15-F32 HydrophobicContact CB-CD2 4.17Å; A15-G33 CarbonylContact C-O 3.56Å; A15-G33 WeakPolarHBondContact CA-O 3.39Å; A15-H349 HydrophobicContact CB-CB 4.41Å; A15-G353 PolarHBondContact N-O 3.25Å; A15-G353 WeakPolarHBondContact O-CA 3.24Å; A15-L355 HydrophobicContact CB-CD2 4.27Å
16N97.3Very high95.1Very high10 Ų1022.7 Ų22.75%0.05311%0.114CC..  trans-69.2159.7171.8-82.6-29.1000111.3A18 V21 G33 C35 R58 V59N16-A18 PolarHBondContact O-N 3.33Å; N16-V21 HydrophobicContact CB-CG2 3.94Å; N16-V21 WeakPolarHBondContact O-CG1 3.38Å; N16-G33 PolarHBondContact N-O 2.85Å; N16-C35 VanDerWaalsContact CG-N 3.34Å; N16-C35 PolarHBondContact ND2-N 3.4Å; N16-C35 PolarHBondContact ND2-O 2.85Å; N16-C35 WeakPolarHBondContact OD1-CA 3.43Å; N16-C35 PolarHBondContact OD1-N 2.96Å; N16-R58 HydrophobicContact CB-CG 4.41Å; N16-R58 WeakPolarHBondContact ND2-CG 3.48Å; N16-V59 PolarHBondContact ND2-O 2.85Å
17R93.9Very high95.1Very high130 Ų13024.8 Ų24.849%0.49114%0.137SC..SBendtrans-75.355-179.6-169169.4158.3-157.6-14.5113.9R58 Y335 F351R17-R58 PolarHBondContact O-NH2 2.9Å; R17-Y335 HydrophobicContact CG-CD2 4.25Å; R17-Y335 HydrophobicContact CG-CE2 3.39Å; R17-Y335 PolarHBondContact NE-OH 2.77Å; R17-F351 VanDerWaalsContact CG-O 3.27Å; R17-F351 WeakPolarHBondContact CG-O 3.38Å; R17-F351 VanDerWaalsContact NE-CE1 3.3Å; R17-F351 VanDerWaalsContact NE-CE2 3.31Å
18A94.2Very high95.1Very high7 Ų722 Ų226%0.05813%0.128CC..  trans-139.6140.5-176.800000111.2N16 N20 V21 R58 N60 H349N16-A18 PolarHBondContact O-N 3.33Å; A18-N20 PolarHBondContact O-N 2.86Å; A18-V21 HydrophobicContact CB-CB 4.15Å; A18-V21 WeakPolarHBondContact O-CB 3.28Å; A18-V21 WeakPolarHBondContact O-CG1 3.44Å; A18-R58 VanDerWaalsContact N-NH2 3.2Å; A18-N60 HydrophobicContact CB-CB 4.34Å; A18-N60 VanDerWaalsContact CB-O 3.22Å; A18-N60 WeakPolarHBondContact CB-O 3.45Å; A18-H349 PolarHBondContact O-NE2 3.17Å
19P92.6Very high95.2Very high28 Ų2821.8 Ų21.818%0.18213%0.125CC..THydrogen-bonded Turntrans-62.8-39.9-174-23.735.4000114.7V21 Y277 Y335 H349P19-V21 VanDerWaalsContact C-N 3.29Å; P19-V21 PolarHBondContact O-N 2.92Å; P19-Y277 HydrophobicContact CB-CD1 4.36Å; P19-Y277 HydrophobicContact CG-CD1 3.7Å; P19-Y277 HydrophobicContact CG-CE1 4.26Å; P19-Y335 HydrophobicContact CG-CD1 4.02Å; P19-H349 PolarHBondContact O-CE1 3.5Å
20N95.8Very high95.5Very high34 Ų3420.3 Ų20.318%0.18212%0.115CC..THydrogen-bonded Turntrans-94.622.2-170.8-63-28000113A18 A61 V62 A110 D157A18-N20 PolarHBondContact O-N 2.86Å; N20-A61 HydrophobicContact CB-CB 4.06Å; N20-A61 CarbonylContact O-C 3.48Å; N20-A61 WeakPolarHBondContact O-CA 3.42Å; N20-V62 PolarHBondContact O-N 3.3Å; N20-A110 VanDerWaalsContact ND2-CB 3.27Å; N20-A110 WeakPolarHBondContact ND2-CB 3.38Å; N20-D157 PolarHBondContact ND2-OD1 3Å
21V97.4Very high95.7Very high0 Ų019.5 Ų19.50%011%0.111CC..  trans-93.5-4.4-165.581.90000114.4A15 N16 A18 P19 F32 G33A15-V21 HydrophobicContact CB-CG1 4.11Å; N16-V21 HydrophobicContact CB-CG2 3.94Å; N16-V21 WeakPolarHBondContact O-CG1 3.38Å; A18-V21 HydrophobicContact CB-CB 4.15Å; A18-V21 WeakPolarHBondContact O-CB 3.28Å; A18-V21 WeakPolarHBondContact O-CG1 3.44Å; P19-V21 VanDerWaalsContact C-N 3.29Å; P19-V21 PolarHBondContact O-N 2.92Å; V21-F32 CarbonylContact O-C 3.58Å; V21-F32 WeakPolarHBondContact O-CA 3.2Å; V21-F32 WeakPolarHBondContact O-CB 3.49Å; V21-G33 PolarHBondContact O-N 3.2Å
22V97.9Very high95.7Very high8 Ų819 Ų195%0.04811%0.108CC..EExtended strand (participates in β ladder)trans-126.1131.2-178.1-173.50000108.7A15 I30 A31 F32 Q338 L347 H349A15-V22 HydrophobicContact CB-CG2 4.01Å; V22-I30 HydrophobicContact CG1-CG2 3.8Å; V22-A31 WeakPolarHBondContact CA-O 3.3Å; V22-F32 HydrophobicContact CB-CB 4.29Å; V22-F32 HydrophobicContact CG1-CB 4.28Å; V22-F32 HydrophobicContact CG2-CB 3.87Å; V22-Q338 HydrophobicContact CG1-CG 4.11Å; V22-L347 HydrophobicContact CG1-CD2 3.76Å; V22-H349 HydrophobicContact CG2-CB 4.01Å
23S97.6Very high95.8Very high3 Ų319 Ų192%0.02111%0.108CC..EExtended strand (participates in β ladder)trans-140.4132.9177.7-174.40000110.4I30 A31 V62 Q63 W64S23-I30 WeakPolarHBondContact O-CA 3.35Å; S23-A31 PolarHBondContact N-O 2.89Å; S23-A31 PolarHBondContact O-N 2.9Å; S23-V62 WeakPolarHBondContact CB-O 3.41Å; S23-Q63 PolarHBondContact OG-OE1 3.41Å; S23-W64 PolarHBondContact O-NE1 2.83Å; S23-W64 VanDerWaalsContact OG-CD1 3.25Å; S23-W64 PolarHBondContact OG-N 3.36Å
24W96.9Very high95.8Very high16 Ų1619 Ų196%0.06111%0.108CC..EExtended strand (participates in β ladder)trans-105.7114.7-179.9-156.9-24.8000110.6G28 I30 P43 Q338 M345 L347 L357W24-G28 PolarHBondContact NE1-O 2.9Å; W24-G28 VanDerWaalsContact NE1-O 3.08Å; W24-I30 HydrophobicContact CB-CG1 4.15Å; W24-I30 HydrophobicContact CD2-CD1 3.78Å; W24-I30 HydrophobicContact CD2-CG1 3.48Å; W24-I30 VanDerWaalsContact CD2-CG1 3.48Å; W24-I30 HydrophobicContact CE3-CD1 3.99Å; W24-I30 HydrophobicContact CE3-CG1 4.1Å; W24-I30 HydrophobicContact CG-CD1 4.34Å; W24-I30 HydrophobicContact CG-CG1 3.5Å; W24-I30 HydrophobicContact CH2-CD1 4.13Å; W24-I30 HydrophobicContact CZ2-CD1 3.92Å; W24-I30 HydrophobicContact CZ2-CG1 4.29Å; W24-I30 HydrophobicContact CZ3-CD1 4.17Å; W24-P43 HydrophobicContact CZ2-CB 4.23Å; W24-P43 HydrophobicContact CZ2-CG 3.65Å; W24-Q338 HydrophobicContact CB-CB 3.98Å; W24-Q338 HydrophobicContact CB-CG 4.4Å; W24-Q338 HydrophobicContact CE3-CB 4.06Å; W24-M345 HydrophobicContact CH2-CB 3.72Å; W24-M345 HydrophobicContact CH2-SD 4.17Å; W24-M345 HydrophobicContact CZ2-SD 4.48Å; W24-M345 HydrophobicContact CZ3-CB 4.31Å; W24-L347 HydrophobicContact CE3-CB 4.04Å; W24-L347 HydrophobicContact CZ3-CB 3.74Å; W24-L357 HydrophobicContact CH2-CD1 3.72Å; W24-L357 HydrophobicContact CZ3-CD1 3.94Å
25G94.7Very high95.9Very high1 Ų119.1 Ų19.11%0.0111%0.11CC..  trans-82.2157.3-17900000112.6G27 G28 L29 W64 P341G25-G27 PolarHBondContact O-N 2.92Å; G25-G28 PolarHBondContact O-N 3.17Å; G25-L29 PolarHBondContact N-O 2.89Å; G25-W64 VanDerWaalsContact CA-CD1 3.48Å; G25-P341 WeakPolarHBondContact O-CG 3.48Å
26R91.5Very high95.9Very high48 Ų4820 Ų2018%0.18111%0.114CC..THydrogen-bonded Turntrans-61.3-26.2175.6-66.1168.9-167.8-76.6-5.8113.4G28 C70 E73 P284R26-G28 PolarHBondContact O-N 3.06Å; R26-G28 VanDerWaalsContact O-N 3.12Å; R26-C70 WeakPolarHBondContact CD-O 3.46Å; R26-E73 WeakPolarHBondContact CA-OE2 3.44Å; R26-E73 VanDerWaalsContact CB-OE2 3.3Å; R26-E73 WeakPolarHBondContact CB-OE2 3.26Å; R26-E73 WeakPolarHBondContact CD-OE1 3.38Å; R26-E73 WeakPolarHBondContact CG-OE1 3.45Å; R26-E73 PolarHBondContact N-OE2 3.35Å; R26-E73 IonicContact NE-OE1 3.44Å; R26-E73 PolarHBondContact NE-OE1 2.94Å; R26-P284 PolarHBondContact NH1-O 3.4Å
27G90.4Very high95.9Very high50 Ų5019.6 Ų19.652%0.51511%0.112SC..THydrogen-bonded Turntrans-66.9-0.8171.900000114.5G25 L29G25-G27 PolarHBondContact O-N 2.92Å; G27-L29 VanDerWaalsContact C-N 3.27Å; G27-L29 PolarHBondContact O-N 2.8Å
28G93.4Very high96.1Very high25 Ų2513.4 Ų13.426%0.2589%0.089SC..SBendtrans84.9-7.4-179.900000114.2W24 G25 R26 P43W24-G28 PolarHBondContact NE1-O 2.9Å; W24-G28 VanDerWaalsContact NE1-O 3.08Å; G25-G28 PolarHBondContact O-N 3.17Å; R26-G28 PolarHBondContact O-N 3.06Å; R26-G28 VanDerWaalsContact O-N 3.12Å; G28-P43 WeakPolarHBondContact O-CD 3.5Å; G28-P43 WeakPolarHBondContact O-CG 3.45Å
29L95.9Very high96.3Very high30 Ų3013.1 Ų13.116%0.1579%0.086CC..  trans-84.2141.6177-61.6177.7000111.2G25 G27 I40 N42 W64G25-L29 PolarHBondContact N-O 2.89Å; G27-L29 VanDerWaalsContact C-N 3.27Å; G27-L29 PolarHBondContact O-N 2.8Å; L29-I40 HydrophobicContact CB-CG2 4.28Å; L29-I40 HydrophobicContact CD1-CG2 3.94Å; L29-N42 HydrophobicContact CD2-CB 3.8Å; L29-W64 HydrophobicContact CB-CZ2 4.11Å
30I97.8Very high96.5Very high0 Ų011.8 Ų11.80%08%0.077CC..EExtended strand (participates in β ladder)trans-101.7132.5172.4-63.4158.8000107.8V22 S23 W24 F32 Y41 P43 L347V22-I30 HydrophobicContact CG1-CG2 3.8Å; S23-I30 WeakPolarHBondContact O-CA 3.35Å; W24-I30 HydrophobicContact CB-CG1 4.15Å; W24-I30 HydrophobicContact CD2-CD1 3.78Å; W24-I30 HydrophobicContact CD2-CG1 3.48Å; W24-I30 VanDerWaalsContact CD2-CG1 3.48Å; W24-I30 HydrophobicContact CE3-CD1 3.99Å; W24-I30 HydrophobicContact CE3-CG1 4.1Å; W24-I30 HydrophobicContact CG-CD1 4.34Å; W24-I30 HydrophobicContact CG-CG1 3.5Å; W24-I30 HydrophobicContact CH2-CD1 4.13Å; W24-I30 HydrophobicContact CZ2-CD1 3.92Å; W24-I30 HydrophobicContact CZ2-CG1 4.29Å; W24-I30 HydrophobicContact CZ3-CD1 4.17Å; I30-F32 HydrophobicContact CG2-CD1 4.31Å; I30-Y41 HydrophobicContact CB-CD1 3.97Å; I30-Y41 HydrophobicContact CD1-CD1 3.63Å; I30-Y41 HydrophobicContact CD1-CE1 3.83Å; I30-Y41 HydrophobicContact CG1-CD1 4.35Å; I30-Y41 HydrophobicContact CG2-CD1 4.46Å; I30-Y41 PolarHBondContact N-O 3.27Å; I30-Y41 PolarHBondContact O-N 2.71Å; I30-P43 HydrophobicContact CD1-CB 4.08Å; I30-P43 HydrophobicContact CD1-CG 3.97Å; I30-L347 HydrophobicContact CD1-CD2 3.98Å; I30-L347 HydrophobicContact CG2-CD2 4.22Å
31A98.3Very high96.6Very high0 Ų010.2 Ų10.20%07%0.069CC..EExtended strand (participates in β ladder)trans-108.4132.317000000108.8V22 S23 V38 A39 I40 V62 W64 L76V22-A31 WeakPolarHBondContact CA-O 3.3Å; S23-A31 PolarHBondContact N-O 2.89Å; S23-A31 PolarHBondContact O-N 2.9Å; A31-V38 HydrophobicContact CB-CG1 4.2Å; A31-A39 WeakPolarHBondContact CA-O 3.33Å; A31-I40 HydrophobicContact CB-CD1 3.83Å; A31-V62 HydrophobicContact CB-CG1 3.66Å; A31-W64 HydrophobicContact CB-CZ2 3.79Å; A31-L76 HydrophobicContact CB-CD1 4.39Å
32F98.4Very high96.5Very high0 Ų011.5 Ų11.50%08%0.076CC..EExtended strand (participates in β ladder)trans-143.4147.817365.4-92.5000113.8A15 V21 V22 I30 V38 A39 Y41 L355 I372A15-F32 HydrophobicContact CB-CD2 4.17Å; V21-F32 CarbonylContact O-C 3.58Å; V21-F32 WeakPolarHBondContact O-CA 3.2Å; V21-F32 WeakPolarHBondContact O-CB 3.49Å; V22-F32 HydrophobicContact CB-CB 4.29Å; V22-F32 HydrophobicContact CG1-CB 4.28Å; V22-F32 HydrophobicContact CG2-CB 3.87Å; I30-F32 HydrophobicContact CG2-CD1 4.31Å; F32-V38 CarbonylContact O-C 3.49Å; F32-V38 WeakPolarHBondContact O-CA 3.35Å; F32-A39 HydrophobicContact CD1-CB 4.31Å; F32-A39 HydrophobicContact CD2-CB 4.15Å; F32-A39 HydrophobicContact CE1-CB 3.89Å; F32-A39 HydrophobicContact CE2-CB 3.72Å; F32-A39 HydrophobicContact CG-CB 4.44Å; F32-A39 HydrophobicContact CZ-CB 3.57Å; F32-A39 PolarHBondContact N-O 2.8Å; F32-A39 PolarHBondContact O-N 3.01Å; F32-Y41 HydrophobicContact CE1-CG 4.41Å; F32-L355 HydrophobicContact CD1-CD1 4.49Å; F32-L355 HydrophobicContact CE1-CD1 4.2Å; F32-I372 HydrophobicContact CE1-CD1 3.87Å; F32-I372 HydrophobicContact CZ-CD1 3.71Å
33G98.2Very high96.3Very high0 Ų011.6 Ų11.60%08%0.076CC..EExtended strand (participates in β ladder)trans-74.5129.9174.600000111.6A15 N16 V21 S37A15-G33 CarbonylContact C-O 3.56Å; A15-G33 WeakPolarHBondContact CA-O 3.39Å; N16-G33 PolarHBondContact N-O 2.85Å; V21-G33 PolarHBondContact O-N 3.2Å; G33-S37 CarbonylContact C-O 3.59Å; G33-S37 WeakPolarHBondContact CA-O 3.43Å
34T97.3Very high96Very high1 Ų116.7 Ų16.71%0.00610%0.1CC..EExtended strand (participates in β ladder)trans-134.5115.7175.5-168.90000109.9C13 C14 N36 S37 A39 L51C13-T34 HydrophobicContact CB-CG2 4.15Å; C14-T34 WeakPolarHBondContact O-CB 3.42Å; C14-T34 PolarHBondContact O-OG1 2.96Å; T34-N36 PolarHBondContact O-N 2.77Å; T34-N36 VanDerWaalsContact O-N 3.08Å; T34-S37 PolarHBondContact N-O 2.91Å; T34-S37 WeakPolarHBondContact O-CA 3.25Å; T34-S37 WeakPolarHBondContact O-CB 3.33Å; T34-S37 PolarHBondContact O-N 2.78Å; T34-A39 HydrophobicContact CG2-CB 4.04Å; T34-L51 HydrophobicContact CG2-CD2 4.19Å
35C96.8Very high95.8Very high9 Ų918.9 Ų18.96%0.06111%0.111CC..THydrogen-bonded Turntrans45.7-116.3-166-167.10000111.3N16 R58 V59 D823N16-C35 VanDerWaalsContact CG-N 3.34Å; N16-C35 PolarHBondContact ND2-N 3.4Å; N16-C35 PolarHBondContact ND2-O 2.85Å; N16-C35 WeakPolarHBondContact OD1-CA 3.43Å; N16-C35 PolarHBondContact OD1-N 2.96Å; C35-R58 CarbonylContact O-C 3.44Å; C35-R58 VanDerWaalsContact O-CA 3.28Å; C35-R58 WeakPolarHBondContact O-CA 3.41Å; C35-V59 PolarHBondContact O-N 2.8Å; C35-D823 HydrophobicContact CB-CB 4.25Å; C35-D823 WeakPolarHBondContact CB-O 3.24Å
36N97.3Very high95.7Very high21 Ų2119.4 Ų19.411%0.11211%0.113CC..THydrogen-bonded Turntrans-95.89.3179-61.4-10.2000113.7T34 H55 G57 R58 T786T34-N36 PolarHBondContact O-N 2.77Å; T34-N36 VanDerWaalsContact O-N 3.08Å; N36-H55 WeakPolarHBondContact O-CB 3.46Å; N36-G57 WeakPolarHBondContact OD1-CA 3.28Å; N36-G57 PolarHBondContact OD1-O 3.36Å; N36-R58 WeakPolarHBondContact OD1-CA 3.47Å; N36-R58 PolarHBondContact OD1-N 2.86Å; N36-R58 VanDerWaalsContact OD1-N 3.1Å; N36-T786 HydrophobicContact CB-CG2 4.43Å
37S97.7Very high95.9Very high1 Ų121.4 Ų21.41%0.00712%0.121CC..EExtended strand (participates in β ladder)trans-115.1160.7-174.9-57.30000111.7G33 T34 L52 N53 V59 T786G33-S37 CarbonylContact C-O 3.59Å; G33-S37 WeakPolarHBondContact CA-O 3.43Å; T34-S37 PolarHBondContact N-O 2.91Å; T34-S37 WeakPolarHBondContact O-CA 3.25Å; T34-S37 WeakPolarHBondContact O-CB 3.33Å; T34-S37 PolarHBondContact O-N 2.78Å; S37-L52 WeakPolarHBondContact CA-O 3.38Å; S37-N53 VanDerWaalsContact CB-OD1 3.22Å; S37-N53 WeakPolarHBondContact CB-OD1 3.12Å; S37-N53 PolarHBondContact OG-OD1 2.92Å; S37-V59 WeakPolarHBondContact O-CG2 3.47Å; S37-T786 WeakPolarHBondContact OG-CG2 3.48Å
38V98.4Very high96.2Very high0 Ų019.9 Ų19.90%010%0.101CC..EExtended strand (participates in β ladder)trans-106.4120.8161-176.90000108.2A31 F32 I40 L52 V59 V62 L76A31-V38 HydrophobicContact CB-CG1 4.2Å; F32-V38 CarbonylContact O-C 3.49Å; F32-V38 WeakPolarHBondContact O-CA 3.35Å; V38-I40 HydrophobicContact CG1-CD1 4.34Å; V38-L52 HydrophobicContact CB-CB 4.07Å; V38-L52 HydrophobicContact CB-CD1 4.27Å; V38-L52 HydrophobicContact CB-CG 4.3Å; V38-L52 HydrophobicContact CG1-CD1 4.43Å; V38-L52 PolarHBondContact N-O 3.44Å; V38-L52 VanDerWaalsContact N-O 3.07Å; V38-L52 PolarHBondContact O-N 2.85Å; V38-V59 HydrophobicContact CG2-CG1 4.19Å; V38-V59 HydrophobicContact CG2-CG2 4.37Å; V38-V62 HydrophobicContact CG1-CG1 4.06Å; V38-V62 HydrophobicContact CG1-CG2 4.23Å; V38-V62 HydrophobicContact CG2-CG2 4.15Å; V38-L76 HydrophobicContact CG1-CD1 4.29Å
39A98Very high96.2Very high0 Ų021.6 Ų21.60%011%0.107CC..EExtended strand (participates in β ladder)trans-88.3133.5173.400000110.3A31 F32 T34 V48 L51A31-A39 WeakPolarHBondContact CA-O 3.33Å; F32-A39 HydrophobicContact CD1-CB 4.31Å; F32-A39 HydrophobicContact CD2-CB 4.15Å; F32-A39 HydrophobicContact CE1-CB 3.89Å; F32-A39 HydrophobicContact CE2-CB 3.72Å; F32-A39 HydrophobicContact CG-CB 4.44Å; F32-A39 HydrophobicContact CZ-CB 3.57Å; F32-A39 PolarHBondContact N-O 2.8Å; F32-A39 PolarHBondContact O-N 3.01Å; T34-A39 HydrophobicContact CG2-CB 4.04Å; A39-V48 HydrophobicContact CB-CG1 4.24Å; A39-L51 HydrophobicContact CB-CD2 3.87Å
40I97.6Very high96.1Very high1 Ų121.5 Ų21.51%0.00511%0.107CC..EExtended strand (participates in β ladder)trans-100.6116.4169.8-52.1-57.5000107.5L29 A31 V38 V48 V49 D50 L52 L76 F95L29-I40 HydrophobicContact CB-CG2 4.28Å; L29-I40 HydrophobicContact CD1-CG2 3.94Å; A31-I40 HydrophobicContact CB-CD1 3.83Å; V38-I40 HydrophobicContact CG1-CD1 4.34Å; I40-V48 CarbonylContact O-C 3.6Å; I40-V48 WeakPolarHBondContact O-CA 3.21Å; I40-V49 HydrophobicContact CB-CG2 4.02Å; I40-V49 HydrophobicContact CG2-CG2 3.63Å; I40-V49 WeakPolarHBondContact O-CG2 3.48Å; I40-V49 PolarHBondContact O-N 2.83Å; I40-D50 HydrophobicContact CB-CB 4.1Å; I40-D50 HydrophobicContact CG1-CB 4.14Å; I40-D50 PolarHBondContact N-O 2.8Å; I40-D50 PolarHBondContact O-N 2.9Å; I40-L52 HydrophobicContact CD1-CD1 4.06Å; I40-L52 HydrophobicContact CD1-CG 4.47Å; I40-L52 HydrophobicContact CG1-CD1 4.27Å; I40-L52 HydrophobicContact CG1-CD2 4.38Å; I40-L52 HydrophobicContact CG1-CG 4.23Å; I40-L76 HydrophobicContact CD1-CD2 3.95Å; I40-F95 HydrophobicContact CG1-CD2 4.14Å; I40-F95 HydrophobicContact CG1-CE2 4.32Å; I40-F95 HydrophobicContact CG2-CE2 4.4Å
41Y97.2Very high96Very high0 Ų021.9 Ų21.90%011%0.108CC..EExtended strand (participates in β ladder)trans-114.1131.6-173.5169.6-122.7000110.6I30 F32 P43 R47 I372I30-Y41 HydrophobicContact CB-CD1 3.97Å; I30-Y41 HydrophobicContact CD1-CD1 3.63Å; I30-Y41 HydrophobicContact CD1-CE1 3.83Å; I30-Y41 HydrophobicContact CG1-CD1 4.35Å; I30-Y41 HydrophobicContact CG2-CD1 4.46Å; I30-Y41 PolarHBondContact N-O 3.27Å; I30-Y41 PolarHBondContact O-N 2.71Å; F32-Y41 HydrophobicContact CE1-CG 4.41Å; Y41-P43 HydrophobicContact CE1-CB 3.88Å; Y41-R47 VanDerWaalsContact CD2-O 3.32Å; Y41-R47 WeakPolarHBondContact CD2-O 3.41Å; Y41-I372 HydrophobicContact CD2-CD1 3.63Å; Y41-I372 HydrophobicContact CD2-CG1 3.95Å; Y41-I372 HydrophobicContact CD2-CG2 4.06Å; Y41-I372 HydrophobicContact CE2-CB 4.26Å; Y41-I372 HydrophobicContact CE2-CD1 4.03Å; Y41-I372 HydrophobicContact CE2-CG1 3.8Å; Y41-I372 HydrophobicContact CE2-CG2 3.57Å; Y41-I372 HydrophobicContact CG-CD1 3.99Å; Y41-I372 HydrophobicContact CG-CG1 4.45Å
42N95.3Very high95.9Very high27 Ų2722.1 Ų22.114%0.14411%0.11CC..EExtended strand (participates in β ladder)trans-101.2109.5171-175.2-14.9000109L29 E44 E45 I46 R47 V49L29-N42 HydrophobicContact CD2-CB 3.8Å; N42-E44 VanDerWaalsContact C-N 3.29Å; N42-E44 PolarHBondContact O-N 2.68Å; N42-E44 WeakPolarHBondContact OD1-CB 3.17Å; N42-E44 PolarHBondContact OD1-N 3.16Å; N42-E45 HydrophobicContact CB-CB 4.22Å; N42-E45 WeakPolarHBondContact ND2-CG 3.35Å; N42-E45 PolarHBondContact ND2-OE1 2.76Å; N42-E45 PolarHBondContact O-N 2.98Å; N42-E45 PolarHBondContact OD1-N 2.88Å; N42-I46 WeakPolarHBondContact O-CA 3.29Å; N42-I46 PolarHBondContact O-N 3.13Å; N42-R47 PolarHBondContact N-O 2.87Å; N42-R47 PolarHBondContact O-N 3.41Å; N42-V49 HydrophobicContact CB-CG1 3.85Å
43P94.4Very high95.7Very high10 Ų1023.6 Ų23.67%0.06512%0.118CC..THydrogen-bonded Turntrans-68.1-25.5-17926.1-32.4000113.7W24 G28 I30 Y41 I46W24-P43 HydrophobicContact CZ2-CB 4.23Å; W24-P43 HydrophobicContact CZ2-CG 3.65Å; G28-P43 WeakPolarHBondContact O-CD 3.5Å; G28-P43 WeakPolarHBondContact O-CG 3.45Å; I30-P43 HydrophobicContact CD1-CB 4.08Å; I30-P43 HydrophobicContact CD1-CG 3.97Å; Y41-P43 HydrophobicContact CE1-CB 3.88Å; P43-I46 WeakPolarHBondContact O-CG1 3.39Å
44E91Very high95.6Very high110 Ų11029.4 Ų29.451%0.51414%0.143SC..THydrogen-bonded Turntrans-74.9-40.1178.9-69.6-65.2165.600112.2N42 I46 M345 R408N42-E44 VanDerWaalsContact C-N 3.29Å; N42-E44 PolarHBondContact O-N 2.68Å; N42-E44 WeakPolarHBondContact OD1-CB 3.17Å; N42-E44 PolarHBondContact OD1-N 3.16Å; E44-I46 VanDerWaalsContact C-N 3.34Å; E44-M345 WeakPolarHBondContact OE1-CE 3.24Å; E44-R408 PolarHBondContact O-NH1 2.87Å; E44-R408 VanDerWaalsContact O-NH1 3.1Å
45E91.6Very high95.6Very high62 Ų6229.7 Ų29.729%0.2914%0.144SC..THydrogen-bonded Turntrans-84.4-11.7174.8-67.4-179.3-139.200112.8N42 R47 Q413N42-E45 HydrophobicContact CB-CB 4.22Å; N42-E45 WeakPolarHBondContact ND2-CG 3.35Å; N42-E45 PolarHBondContact ND2-OE1 2.76Å; N42-E45 PolarHBondContact O-N 2.98Å; N42-E45 PolarHBondContact OD1-N 2.88Å; E45-R47 VanDerWaalsContact C-N 3.29Å; E45-R47 HydrophobicContact CB-CG 3.98Å; E45-R47 PolarHBondContact O-N 3.44Å; E45-R47 IonicContact OE2-CZ 2.9Å; E45-R47 IonicContact OE2-NE 3.78Å; E45-R47 PolarHBondContact OE2-NE 3.33Å; E45-R47 IonicContact OE2-NH2 3.74Å; E45-R47 PolarHBondContact OE2-NH2 2.88Å; E45-Q413 PolarHBondContact OE2-NE2 3.5Å; E45-Q413 VanDerWaalsContact OE2-NE2 3.13Å
46I94Very high95.6Very high12 Ų1234.9 Ų34.96%0.06218%0.176CC..THydrogen-bonded Turntrans51.548.5-177.4-42.3168.8000110.8N42 P43 E44 V370 I372 W406 H417N42-I46 WeakPolarHBondContact O-CA 3.29Å; N42-I46 PolarHBondContact O-N 3.13Å; P43-I46 WeakPolarHBondContact O-CG1 3.39Å; E44-I46 VanDerWaalsContact C-N 3.34Å; I46-V370 HydrophobicContact CD1-CB 4.19Å; I46-V370 HydrophobicContact CD1-CG1 4.48Å; I46-V370 HydrophobicContact CG2-CG1 4.3Å; I46-I372 HydrophobicContact CG2-CG2 4.44Å; I46-W406 HydrophobicContact CD1-CH2 4.47Å; I46-W406 HydrophobicContact CD1-CZ3 4.02Å; I46-H417 VanDerWaalsContact CG2-CE1 3.43Å; I46-H417 WeakPolarHBondContact CG2-CE1 3.43Å; I46-H417 PolarHBondContact O-CE1 3.05Å; I46-H417 VanDerWaalsContact O-CE1 3.27Å
47R94.6Very high95.6Very high91 Ų9134.6 Ų34.634%0.34318%0.177SC..EExtended strand (participates in β ladder)trans-149.7153.5175.869.3173.6-179145.2-1.1113.1Y41 N42 E45 V49 Q413 T415Y41-R47 VanDerWaalsContact CD2-O 3.32Å; Y41-R47 WeakPolarHBondContact CD2-O 3.41Å; N42-R47 PolarHBondContact N-O 2.87Å; N42-R47 PolarHBondContact O-N 3.41Å; E45-R47 VanDerWaalsContact C-N 3.29Å; E45-R47 HydrophobicContact CB-CG 3.98Å; E45-R47 PolarHBondContact O-N 3.44Å; E45-R47 IonicContact OE2-CZ 2.9Å; E45-R47 IonicContact OE2-NE 3.78Å; E45-R47 PolarHBondContact OE2-NE 3.33Å; E45-R47 IonicContact OE2-NH2 3.74Å; E45-R47 PolarHBondContact OE2-NH2 2.88Å; R47-V49 HydrophobicContact CG-CG1 4.2Å; R47-Q413 VanDerWaalsContact NE-NE2 3.16Å; R47-T415 HydrophobicContact CB-CG2 4.43Å
48V96.7Very high95.6Very high17 Ų1738.5 Ų38.510%0.10319%0.192CC..EExtended strand (participates in β ladder)trans-71.4126.4165.3-178.70000108.5V11 A39 I40 D50 L51 I372V11-V48 HydrophobicContact CB-CB 4.04Å; V11-V48 HydrophobicContact CB-CG1 4.28Å; V11-V48 HydrophobicContact CB-CG2 4.34Å; V11-V48 HydrophobicContact CG1-CB 4.44Å; V11-V48 HydrophobicContact CG1-CG1 4.34Å; V11-V48 HydrophobicContact CG1-CG2 4.42Å; A39-V48 HydrophobicContact CB-CG1 4.24Å; I40-V48 CarbonylContact O-C 3.6Å; I40-V48 WeakPolarHBondContact O-CA 3.21Å; V48-D50 WeakPolarHBondContact CG1-O 3.33Å; V48-L51 HydrophobicContact CG1-CD2 4.42Å; V48-L51 HydrophobicContact CG1-CG 4.29Å; V48-I372 HydrophobicContact CG2-CD1 3.6Å
49V93.7Very high95.6Very high61 Ų6138.5 Ų38.537%0.3719%0.192SC..EExtended strand (participates in β ladder)trans-102-23.5-178.2-62.50000112.9I40 N42 R47I40-V49 HydrophobicContact CB-CG2 4.02Å; I40-V49 HydrophobicContact CG2-CG2 3.63Å; I40-V49 WeakPolarHBondContact O-CG2 3.48Å; I40-V49 PolarHBondContact O-N 2.83Å; N42-V49 HydrophobicContact CB-CG1 3.85Å; R47-V49 HydrophobicContact CG-CG1 4.2Å
50D93.6Very high95.6Very high29 Ų2939.4 Ų39.416%0.15520%0.197CC..EExtended strand (participates in β ladder)trans-154.2156.6176.4-152.3-5.6000111.4I40 V48 L52I40-D50 HydrophobicContact CB-CB 4.1Å; I40-D50 HydrophobicContact CG1-CB 4.14Å; I40-D50 PolarHBondContact N-O 2.8Å; I40-D50 PolarHBondContact O-N 2.9Å; V48-D50 WeakPolarHBondContact CG1-O 3.33Å; D50-L52 HydrophobicContact CB-CD2 4.43Å
51L95.4Very high95.6Very high7 Ų739.3 Ų39.34%0.03720%0.196CC..EExtended strand (participates in β ladder)trans-130.2119.7174.9-82173.8000110V11 T34 A39 V48 N53 C782 K827V11-L51 HydrophobicContact CG1-CD1 3.71Å; V11-L51 HydrophobicContact CG1-CD2 4.44Å; V11-L51 HydrophobicContact CG1-CG 4.29Å; V11-L51 HydrophobicContact CG2-CD1 4.09Å; T34-L51 HydrophobicContact CG2-CD2 4.19Å; A39-L51 HydrophobicContact CB-CD2 3.87Å; V48-L51 HydrophobicContact CG1-CD2 4.42Å; V48-L51 HydrophobicContact CG1-CG 4.29Å; L51-N53 PolarHBondContact O-N 3.46Å; L51-C782 WeakPolarHBondContact O-CA 3.45Å; L51-C782 WeakPolarHBondContact O-CB 3.41Å; L51-K827 VanDerWaalsContact CD1-NZ 3.32Å
52L96.8Very high95.7Very high5 Ų539.4 Ų39.43%0.02620%0.197CC..EExtended strand (participates in β ladder)trans-98.3100.9-175.2-42.8-172.9000109.8S37 V38 I40 D50 L76 W88 F95S37-L52 WeakPolarHBondContact CA-O 3.38Å; V38-L52 HydrophobicContact CB-CB 4.07Å; V38-L52 HydrophobicContact CB-CD1 4.27Å; V38-L52 HydrophobicContact CB-CG 4.3Å; V38-L52 HydrophobicContact CG1-CD1 4.43Å; V38-L52 PolarHBondContact N-O 3.44Å; V38-L52 VanDerWaalsContact N-O 3.07Å; V38-L52 PolarHBondContact O-N 2.85Å; I40-L52 HydrophobicContact CD1-CD1 4.06Å; I40-L52 HydrophobicContact CD1-CG 4.47Å; I40-L52 HydrophobicContact CG1-CD1 4.27Å; I40-L52 HydrophobicContact CG1-CD2 4.38Å; I40-L52 HydrophobicContact CG1-CG 4.23Å; D50-L52 HydrophobicContact CB-CD2 4.43Å; L52-L76 HydrophobicContact CD1-CD2 3.53Å; L52-W88 HydrophobicContact CB-CD2 4.21Å; L52-W88 HydrophobicContact CB-CE3 3.84Å; L52-W88 HydrophobicContact CB-CH2 3.57Å; L52-W88 HydrophobicContact CB-CZ2 3.99Å; L52-W88 HydrophobicContact CB-CZ3 3.53Å; L52-W88 HydrophobicContact CD1-CB 4.32Å; L52-W88 HydrophobicContact CD1-CD2 3.77Å; L52-W88 HydrophobicContact CD1-CE3 3.84Å; L52-W88 HydrophobicContact CD1-CG 4Å; L52-W88 HydrophobicContact CD1-CZ3 4.41Å; L52-W88 HydrophobicContact CG-CE3 4.36Å; L52-W88 HydrophobicContact CG-CZ3 4.47Å; L52-F95 HydrophobicContact CD1-CB 3.82Å; L52-F95 HydrophobicContact CD1-CG 4.22Å; L52-F95 HydrophobicContact CD2-CB 3.44Å; L52-F95 VanDerWaalsContact CD2-CB 3.44Å; L52-F95 HydrophobicContact CD2-CG 4.33Å; L52-F95 HydrophobicContact CG-CB 4.29Å
53N94.9Very high95.8Very high32 Ų3239.8 Ų39.817%0.17120%0.198CC..EExtended strand (participates in β ladder)trans-104.5105.3-172.8-66.3-12.9000110.2S37 L51 A781 G784 T786S37-N53 VanDerWaalsContact CB-OD1 3.22Å; S37-N53 WeakPolarHBondContact CB-OD1 3.12Å; S37-N53 PolarHBondContact OG-OD1 2.92Å; L51-N53 PolarHBondContact O-N 3.46Å; N53-A781 WeakPolarHBondContact CB-O 2.98Å; N53-A781 PolarHBondContact ND2-O 3.11Å; N53-G784 PolarHBondContact ND2-O 3.14Å; N53-T786 HydrophobicContact CB-CG2 3.82Å; N53-T786 VanDerWaalsContact CG-CG2 3.46Å; N53-T786 WeakPolarHBondContact OD1-CG2 3.28Å
54K95.6Very high95.9Very high122 Ų12239.7 Ų39.753%0.5320%0.196SC..  trans-152.6-34.7175.3-171.464.3175.7-174.60113.8I86 W88 A97K54-I86 HydrophobicContact CB-CD1 3.77Å; K54-I86 HydrophobicContact CG-CD1 3.64Å; K54-W88 HydrophobicContact CB-CH2 3.38Å; K54-W88 HydrophobicContact CB-CZ2 4.07Å; K54-W88 HydrophobicContact CB-CZ3 4.17Å; K54-W88 HydrophobicContact CG-CH2 4.48Å; K54-A97 HydrophobicContact CG-CB 4.18Å
55H97.1Very high96.1Very high7 Ų734.4 Ų34.43%0.03217%0.172CC..  trans-61.7143.7175.8-77.2-75.6000110.7N36 G57 V59 S78 G80 D82N36-H55 WeakPolarHBondContact O-CB 3.46Å; H55-G57 WeakPolarHBondContact CB-O 3.31Å; H55-V59 HydrophobicContact CB-CG2 4.2Å; H55-S78 PolarHBondContact CD2-OG 2.89Å; H55-S78 PolarHBondContact NE2-OG 2.96Å; H55-G80 PolarHBondContact CE1-N 2.83Å; H55-D82 VanDerWaalsContact CA-OD2 3.22Å; H55-D82 WeakPolarHBondContact CA-OD2 3.36Å; H55-D82 WeakPolarHBondContact CB-OD2 3.44Å; H55-D82 IonicContact CE1-OD1 3.31Å; H55-D82 IonicContact CG-OD2 3.09Å; H55-D82 VanDerWaalsContact ND1-CG 3.34Å; H55-D82 IonicContact ND1-OD1 3.42Å; H55-D82 PolarHBondContact ND1-OD1 3.27Å; H55-D82 IonicContact ND1-OD2 2.97Å; H55-D82 PolarHBondContact ND1-OD2 3.09Å
56T96.1Very high96Very high118 Ų11834.3 Ų34.372%0.72417%0.171SC*.SBendtrans-100.10.3176.160.10000112.6D82T56-D82 PolarHBondContact N-OD2 3.2Å; T56-D82 WeakPolarHBondContact OG1-CB 3.41Å
57G97.1Very high95.7Very high14 Ų1435.5 Ų35.514%0.14418%0.176CC..SBendtrans-143172.1176.400000110.4N36 H55 V59N36-G57 WeakPolarHBondContact OD1-CA 3.28Å; N36-G57 PolarHBondContact OD1-O 3.36Å; H55-G57 WeakPolarHBondContact CB-O 3.31Å; G57-V59 PolarHBondContact O-N 2.97Å
58R97.8Very high95Very high84 Ų8434 Ų3432%0.31718%0.178SC..  trans-57129.8-172.6179.6-173.3150.6-160.2-13.4112.1N16 R17 A18 C35 N36 G80 S81N16-R58 HydrophobicContact CB-CG 4.41Å; N16-R58 WeakPolarHBondContact ND2-CG 3.48Å; R17-R58 PolarHBondContact O-NH2 2.9Å; A18-R58 VanDerWaalsContact N-NH2 3.2Å; C35-R58 CarbonylContact O-C 3.44Å; C35-R58 VanDerWaalsContact O-CA 3.28Å; C35-R58 WeakPolarHBondContact O-CA 3.41Å; N36-R58 WeakPolarHBondContact OD1-CA 3.47Å; N36-R58 PolarHBondContact OD1-N 2.86Å; N36-R58 VanDerWaalsContact OD1-N 3.1Å; R58-G80 CarbonylContact O-C 3.59Å; R58-G80 WeakPolarHBondContact O-CA 3.45Å; R58-S81 WeakPolarHBondContact O-CB 3.46Å; R58-S81 PolarHBondContact O-N 3.17Å; R58-S81 PolarHBondContact O-OG 3.12Å
59V98.6Very high94.2Very high0 Ų038 Ų380%020%0.199CC..EExtended strand (participates in β ladder)trans-71.6124.8172.8-177.10000109.7N16 C35 S37 V38 H55 G57 V62N16-V59 PolarHBondContact ND2-O 2.85Å; C35-V59 PolarHBondContact O-N 2.8Å; S37-V59 WeakPolarHBondContact O-CG2 3.47Å; V38-V59 HydrophobicContact CG2-CG1 4.19Å; V38-V59 HydrophobicContact CG2-CG2 4.37Å; H55-V59 HydrophobicContact CB-CG2 4.2Å; G57-V59 PolarHBondContact O-N 2.97Å; V59-V62 HydrophobicContact CG1-CG2 3.69Å
60N98.1Very high93.6Very high18 Ų1836 Ų3610%0.09619%0.188CC..EExtended strand (participates in β ladder)trans-109.8-27.9-176.7-64.8-33.6000112.9A18 G79 S81 V108A18-N60 HydrophobicContact CB-CB 4.34Å; A18-N60 VanDerWaalsContact CB-O 3.22Å; A18-N60 WeakPolarHBondContact CB-O 3.45Å; N60-G79 PolarHBondContact N-O 2.95Å; N60-S81 PolarHBondContact ND2-OG 3.15Å; N60-S81 PolarHBondContact OD1-OG 2.81Å; N60-V108 VanDerWaalsContact CB-O 3.25Å; N60-V108 WeakPolarHBondContact CB-O 3.31Å; N60-V108 PolarHBondContact ND2-O 3.48Å
61A98.2Very high93.2Very high0 Ų036.6 Ų36.60%019%0.194CC..EExtended strand (participates in β ladder)trans-139142.8-178.800000111.2N20 S78 G79 V111N20-A61 HydrophobicContact CB-CB 4.06Å; N20-A61 CarbonylContact O-C 3.48Å; N20-A61 WeakPolarHBondContact O-CA 3.42Å; A61-S78 CarbonylContact O-C 3.59Å; A61-S78 VanDerWaalsContact O-CA 3.24Å; A61-S78 WeakPolarHBondContact O-CA 3.39Å; A61-G79 PolarHBondContact N-O 2.96Å; A61-G79 VanDerWaalsContact N-O 3.15Å; A61-G79 PolarHBondContact O-N 3.38Å; A61-V111 HydrophobicContact CB-CB 4.46Å; A61-V111 HydrophobicContact CB-CG1 4.27Å; A61-V111 HydrophobicContact CB-CG2 3.82Å
62V98.4Very high92.7Very high2 Ų240 Ų401%0.01222%0.217CC..EExtended strand (participates in β ladder)trans-143.2131.7178.4179.50000107.8N20 S23 A31 V38 V59 L76 I77N20-V62 PolarHBondContact O-N 3.3Å; S23-V62 WeakPolarHBondContact CB-O 3.41Å; A31-V62 HydrophobicContact CB-CG1 3.66Å; V38-V62 HydrophobicContact CG1-CG1 4.06Å; V38-V62 HydrophobicContact CG1-CG2 4.23Å; V38-V62 HydrophobicContact CG2-CG2 4.15Å; V59-V62 HydrophobicContact CG1-CG2 3.69Å; V62-L76 HydrophobicContact CG1-CD1 3.49Å; V62-L76 VanDerWaalsContact CG1-CD1 3.49Å; V62-I77 WeakPolarHBondContact CA-O 3.28Å
63Q97.7Very high92.4Very high34 Ų3440.6 Ų40.616%0.15922%0.219CC..EExtended strand (participates in β ladder)trans-145.4133.7178.4-177.164.5-22.600111.7S23 H66 L76 I77 V111 D112S23-Q63 PolarHBondContact OG-OE1 3.41Å; Q63-H66 PolarHBondContact NE2-CE1 3.34Å; Q63-H66 VanDerWaalsContact NE2-CE1 3.34Å; Q63-H66 PolarHBondContact NE2-NE2 3.05Å; Q63-H66 VanDerWaalsContact NE2-NE2 3.1Å; Q63-L76 CarbonylContact O-C 3.04Å; Q63-L76 WeakPolarHBondContact O-CA 3.42Å; Q63-I77 HydrophobicContact CB-CD1 4.23Å; Q63-I77 HydrophobicContact CB-CG1 3.88Å; Q63-I77 PolarHBondContact N-O 2.89Å; Q63-I77 WeakPolarHBondContact O-CG1 3.43Å; Q63-I77 PolarHBondContact O-N 3.11Å; Q63-V111 HydrophobicContact CB-CG2 4.13Å; Q63-D112 WeakPolarHBondContact CG-OD1 3.5Å; Q63-D112 PolarHBondContact NE2-OD1 2.88Å
64W96.7Very high92.2Very high8 Ų843.2 Ų43.23%0.0323%0.233CC..EExtended strand (participates in β ladder)trans-73138.5167.5-69.1101.4000110.2S23 G25 L29 A31 H66 E73 L76 F95S23-W64 PolarHBondContact O-NE1 2.83Å; S23-W64 VanDerWaalsContact OG-CD1 3.25Å; S23-W64 PolarHBondContact OG-N 3.36Å; G25-W64 VanDerWaalsContact CA-CD1 3.48Å; L29-W64 HydrophobicContact CB-CZ2 4.11Å; A31-W64 HydrophobicContact CB-CZ2 3.79Å; W64-H66 PolarHBondContact O-N 3.26Å; W64-E73 HydrophobicContact CB-CB 4.37Å; W64-E73 HydrophobicContact CB-CG 4.09Å; W64-E73 HydrophobicContact CE3-CB 3.8Å; W64-L76 HydrophobicContact CD2-CB 4.32Å; W64-L76 HydrophobicContact CE3-CB 3.88Å; W64-L76 HydrophobicContact CZ3-CB 4.13Å; W64-F95 HydrophobicContact CH2-CE1 4.12Å; W64-F95 HydrophobicContact CH2-CE2 4.27Å; W64-F95 AromaticContact CH2-CZ 3.52Å; W64-F95 HydrophobicContact CH2-CZ 3.52Å; W64-F95 AromaticContact CZ3-CE1 3.87Å; W64-F95 HydrophobicContact CZ3-CE1 3.87Å; W64-F95 AromaticContact CZ3-CZ 3.63Å; W64-F95 HydrophobicContact CZ3-CZ 3.63Å
65V94.8Very high92.1Very high0 Ų038.5 Ų38.50%021%0.213CC..  trans-70127.1-177.3174.30000110.4E67 E73 Q75 I77 A113 L121V65-E67 PolarHBondContact O-N 2.95Å; V65-E67 VanDerWaalsContact O-N 3.17Å; V65-E73 WeakPolarHBondContact O-CG 3.07Å; V65-Q75 HydrophobicContact CB-CB 4.17Å; V65-Q75 HydrophobicContact CG2-CB 3.76Å; V65-Q75 PolarHBondContact N-O 3.17Å; V65-Q75 VanDerWaalsContact N-O 3.11Å; V65-I77 HydrophobicContact CG2-CG2 4.29Å; V65-A113 HydrophobicContact CG1-CB 4.44Å; V65-A113 HydrophobicContact CG2-CB 4.07Å; V65-L121 HydrophobicContact CG1-CD2 3.62Å; V65-L121 HydrophobicContact CG2-CD1 4.28Å
66H90.5Very high92Very high60 Ų6038.1 Ų38.128%0.27821%0.211SC..BIsolated β-bridgetrans-70.8112.1178.4-62.3-51.6000112Q63 W64 D112 A113 V114 S115Q63-H66 PolarHBondContact NE2-CE1 3.34Å; Q63-H66 VanDerWaalsContact NE2-CE1 3.34Å; Q63-H66 PolarHBondContact NE2-NE2 3.05Å; Q63-H66 VanDerWaalsContact NE2-NE2 3.1Å; W64-H66 PolarHBondContact O-N 3.26Å; H66-D112 IonicContact CD2-OD1 2.75Å; H66-D112 PolarHBondContact CD2-OD1 3.26Å; H66-D112 IonicContact NE2-OD1 3.15Å; H66-D112 PolarHBondContact NE2-OD1 2.89Å; H66-A113 WeakPolarHBondContact CB-O 3.44Å; H66-A113 PolarHBondContact CD2-O 3.18Å; H66-A113 VanDerWaalsContact CD2-O 3.3Å; H66-A113 PolarHBondContact N-O 2.83Å; H66-V114 HydrophobicContact CB-CG2 4.42Å; H66-S115 PolarHBondContact O-N 2.88Å
67E87.6Confident92.1Very high37 Ų3732.5 Ų32.517%0.17318%0.177CC..  trans-85.5127.6174-64.3-61.1164.600111.7V65 D69 C70 E73 S115V65-E67 PolarHBondContact O-N 2.95Å; V65-E67 VanDerWaalsContact O-N 3.17Å; E67-D69 PolarHBondContact O-N 2.59Å; E67-C70 PolarHBondContact O-N 3.29Å; E67-E73 HydrophobicContact CG-CG 4.47Å; E67-S115 WeakPolarHBondContact OE2-CB 3.22Å; E67-S115 PolarHBondContact OE2-OG 2.77Å
68P79.4Confident92.2Very high60 Ų6031.9 Ų31.939%0.3917%0.17SC..THydrogen-bonded Turntrans-60.9-26.1-178.8-2632.7000115.2C70 S115P68-C70 VanDerWaalsContact C-N 3.33Å; P68-S115 WeakPolarHBondContact CD-O 3.22Å; P68-S115 WeakPolarHBondContact CG-O 3.4Å
69D80Confident92.2Very high100 Ų10027.9 Ų27.954%0.53516%0.155SC..THydrogen-bonded Turntrans-91.23.7179.167.4-7.4000113E67 S71E67-D69 PolarHBondContact O-N 2.59Å; D69-S71 PolarHBondContact O-N 3.3Å; D69-S71 VanDerWaalsContact O-N 3.16Å; D69-S71 WeakPolarHBondContact OD1-CB 3.43Å; D69-S71 PolarHBondContact OD1-N 3.08Å; D69-S71 PolarHBondContact OD1-OG 3.43Å; D69-S71 PolarHBondContact OD2-OG 2.84Å
70C80.8Confident92.2Very high19 Ų1927.9 Ų27.913%0.12816%0.155CC..  trans5624.1-175.4-60.40000113.7R26 E67 P68 V286 V291R26-C70 WeakPolarHBondContact CD-O 3.46Å; E67-C70 PolarHBondContact O-N 3.29Å; P68-C70 VanDerWaalsContact C-N 3.33Å; C70-V286 HydrophobicContact CB-CG2 4.22Å; C70-V291 VanDerWaalsContact SG-CG1 3.56Å
71S84.7Confident92.2Very high41 Ų4129 Ų2929%0.28717%0.165SC..PPolyproline II helixtrans-68.2158.5171.562.90000111.2D69 E73D69-S71 PolarHBondContact O-N 3.3Å; D69-S71 VanDerWaalsContact O-N 3.16Å; D69-S71 WeakPolarHBondContact OD1-CB 3.43Å; D69-S71 PolarHBondContact OD1-N 3.08Å; D69-S71 PolarHBondContact OD1-OG 3.43Å; D69-S71 PolarHBondContact OD2-OG 2.84Å; S71-E73 PolarHBondContact O-N 3.1Å
72P86.1Confident92.2Very high80 Ų8030.2 Ų30.252%0.51917%0.171SC..PPolyproline II helixtrans-57.9129.2174.7-24.934.9000111.7
73E90.7Very high92.2Very high17 Ų1732.3 Ų32.38%0.07918%0.182CC..PPolyproline II helixtrans-68.6134.9-176.3-56.78417400111.1R26 W64 V65 E67 S71R26-E73 WeakPolarHBondContact CA-OE2 3.44Å; R26-E73 VanDerWaalsContact CB-OE2 3.3Å; R26-E73 WeakPolarHBondContact CB-OE2 3.26Å; R26-E73 WeakPolarHBondContact CD-OE1 3.38Å; R26-E73 WeakPolarHBondContact CG-OE1 3.45Å; R26-E73 PolarHBondContact N-OE2 3.35Å; R26-E73 IonicContact NE-OE1 3.44Å; R26-E73 PolarHBondContact NE-OE1 2.94Å; W64-E73 HydrophobicContact CB-CB 4.37Å; W64-E73 HydrophobicContact CB-CG 4.09Å; W64-E73 HydrophobicContact CE3-CB 3.8Å; V65-E73 WeakPolarHBondContact O-CG 3.07Å; E67-E73 HydrophobicContact CG-CG 4.47Å; S71-E73 PolarHBondContact O-N 3.1Å
74N90.2Very high92.2Very high87 Ų8732.4 Ų32.447%0.46518%0.184SC..  trans-107.4-2.8171-68.6-54.9000112.6K90N74-K90 HydrophobicContact CB-CB 4.33Å; N74-K90 WeakPolarHBondContact O-CB 3.27Å; N74-K90 PolarHBondContact O-N 2.77Å
75Q93.7Very high92.2Very high22 Ų2232 Ų3210%0.10318%0.182CC..EExtended strand (participates in β ladder)trans-127.7144.1-175.8-67.9173.3-1000110.4V65 W88 E89V65-Q75 HydrophobicContact CB-CB 4.17Å; V65-Q75 HydrophobicContact CG2-CB 3.76Å; V65-Q75 PolarHBondContact N-O 3.17Å; V65-Q75 VanDerWaalsContact N-O 3.11Å; Q75-W88 VanDerWaalsContact CA-O 3.23Å; Q75-W88 WeakPolarHBondContact CA-O 3.13Å; Q75-E89 HydrophobicContact CG-CB 4.17Å; Q75-E89 HydrophobicContact CG-CG 3.91Å; Q75-E89 PolarHBondContact NE2-OE1 3.29Å
76L95.8Very high92.4Very high0 Ų032.1 Ų32.10%018%0.183CC..EExtended strand (participates in β ladder)trans-140151.8180110.494.5000108.5A31 V38 I40 L52 V62 Q63 W64 W88 F95A31-L76 HydrophobicContact CB-CD1 4.39Å; V38-L76 HydrophobicContact CG1-CD1 4.29Å; I40-L76 HydrophobicContact CD1-CD2 3.95Å; L52-L76 HydrophobicContact CD1-CD2 3.53Å; V62-L76 HydrophobicContact CG1-CD1 3.49Å; V62-L76 VanDerWaalsContact CG1-CD1 3.49Å; Q63-L76 CarbonylContact O-C 3.04Å; Q63-L76 WeakPolarHBondContact O-CA 3.42Å; W64-L76 HydrophobicContact CD2-CB 4.32Å; W64-L76 HydrophobicContact CE3-CB 3.88Å; W64-L76 HydrophobicContact CZ3-CB 4.13Å; L76-W88 HydrophobicContact CD2-CB 3.87Å; L76-W88 HydrophobicContact CD2-CG 4.04Å; L76-W88 HydrophobicContact CG-CB 3.86Å; L76-W88 HydrophobicContact CG-CG 3.97Å; L76-W88 PolarHBondContact N-O 3.01Å; L76-W88 PolarHBondContact O-N 3.36Å; L76-F95 HydrophobicContact CD2-CD1 4.22Å; L76-F95 HydrophobicContact CD2-CE1 4.32Å
77I97.6Very high92.6Very high0 Ų029.3 Ų29.30%017%0.17CC..EExtended strand (participates in β ladder)trans-120.3146.4174.460.2168.5000110.9V62 Q63 V65 V85 I86 V87 V111 A113 V123V62-I77 WeakPolarHBondContact CA-O 3.28Å; Q63-I77 HydrophobicContact CB-CD1 4.23Å; Q63-I77 HydrophobicContact CB-CG1 3.88Å; Q63-I77 PolarHBondContact N-O 2.89Å; Q63-I77 WeakPolarHBondContact O-CG1 3.43Å; Q63-I77 PolarHBondContact O-N 3.11Å; V65-I77 HydrophobicContact CG2-CG2 4.29Å; I77-V85 HydrophobicContact CB-CG1 4.49Å; I77-I86 CarbonylContact C-O 3.52Å; I77-I86 VanDerWaalsContact CA-O 3.31Å; I77-I86 WeakPolarHBondContact CA-O 3.33Å; I77-V87 HydrophobicContact CG2-CG2 4.29Å; I77-V111 HydrophobicContact CD1-CB 3.61Å; I77-V111 HydrophobicContact CD1-CG2 3.59Å; I77-V111 HydrophobicContact CG1-CB 4.3Å; I77-V111 HydrophobicContact CG1-CG2 3.75Å; I77-A113 HydrophobicContact CD1-CB 3.68Å; I77-A113 HydrophobicContact CG1-CB 4.4Å; I77-A113 HydrophobicContact CG2-CB 4.32Å; I77-V123 HydrophobicContact CD1-CG1 3.78Å; I77-V123 HydrophobicContact CG2-CG1 4.47Å; I77-V123 HydrophobicContact CG2-CG2 4.34Å
78S98.6Very high93Very high0 Ų027.9 Ų27.90%016%0.163CC..EExtended strand (participates in β ladder)trans-135.1140.7173.563.80000112.2H55 A61 V85 I86 W88H55-S78 PolarHBondContact CD2-OG 2.89Å; H55-S78 PolarHBondContact NE2-OG 2.96Å; A61-S78 CarbonylContact O-C 3.59Å; A61-S78 VanDerWaalsContact O-CA 3.24Å; A61-S78 WeakPolarHBondContact O-CA 3.39Å; S78-V85 CarbonylContact O-C 3.6Å; S78-V85 WeakPolarHBondContact O-CA 3.49Å; S78-V85 WeakPolarHBondContact O-CG1 2.98Å; S78-I86 PolarHBondContact N-O 3.26Å; S78-I86 PolarHBondContact O-N 2.81Å; S78-W88 PolarHBondContact OG-NE1 3.08Å
79G98.5Very high93.6Very high0 Ų027.3 Ų27.30%016%0.155CC..EExtended strand (participates in β ladder)trans-112133175.700000111.4N60 A61N60-G79 PolarHBondContact N-O 2.95Å; A61-G79 PolarHBondContact N-O 2.96Å; A61-G79 VanDerWaalsContact N-O 3.15Å; A61-G79 PolarHBondContact O-N 3.38Å
80G98.1Very high94.2Very high0 Ų026.2 Ų26.20%015%0.145CC..EExtended strand (participates in β ladder)trans-119.6165.5-174.300000115.3H55 R58 D82 N83 N84 V108H55-G80 PolarHBondContact CE1-N 2.83Å; R58-G80 CarbonylContact O-C 3.59Å; R58-G80 WeakPolarHBondContact O-CA 3.45Å; G80-D82 WeakPolarHBondContact CA-OD1 3.46Å; G80-D82 PolarHBondContact O-N 3.2Å; G80-N83 PolarHBondContact O-N 2.73Å; G80-N84 PolarHBondContact N-O 3.12Å; G80-V108 PolarHBondContact O-N 3.05Å; G80-V108 VanDerWaalsContact O-N 3.08Å
81S98.3Very high94.5Very high43 Ų4328.4 Ų28.430%0.30116%0.155SC..THydrogen-bonded Turntrans-73.8-2.2168.9-54.10000112.9R58 N60R58-S81 WeakPolarHBondContact O-CB 3.46Å; R58-S81 PolarHBondContact O-N 3.17Å; R58-S81 PolarHBondContact O-OG 3.12Å; N60-S81 PolarHBondContact ND2-OG 3.15Å; N60-S81 PolarHBondContact OD1-OG 2.81Å
82D97.9Very high94.5Very high25 Ų2533.8 Ų33.813%0.13418%0.181CC..THydrogen-bonded Turntrans-85.911.4167.660.9-1.5000112.9H55 T56 G80 N84H55-D82 VanDerWaalsContact CA-OD2 3.22Å; H55-D82 WeakPolarHBondContact CA-OD2 3.36Å; H55-D82 WeakPolarHBondContact CB-OD2 3.44Å; H55-D82 IonicContact CE1-OD1 3.31Å; H55-D82 IonicContact CG-OD2 3.09Å; H55-D82 VanDerWaalsContact ND1-CG 3.34Å; H55-D82 IonicContact ND1-OD1 3.42Å; H55-D82 PolarHBondContact ND1-OD1 3.27Å; H55-D82 IonicContact ND1-OD2 2.97Å; H55-D82 PolarHBondContact ND1-OD2 3.09Å; T56-D82 PolarHBondContact N-OD2 3.2Å; T56-D82 WeakPolarHBondContact OG1-CB 3.41Å; G80-D82 WeakPolarHBondContact CA-OD1 3.46Å; G80-D82 PolarHBondContact O-N 3.2Å; D82-N84 PolarHBondContact O-N 3.27Å; D82-N84 PolarHBondContact O-ND2 3.48Å; D82-N84 PolarHBondContact OD1-N 3.32Å
83N98.1Very high94.4Very high45 Ų4532.7 Ų32.724%0.24118%0.184CC..SBendtrans6610.4178.8-48.1-14000114.5G80 H104 S105 G106 P107G80-N83 PolarHBondContact O-N 2.73Å; N83-H104 HydrophobicContact CB-CB 4.33Å; N83-S105 PolarHBondContact ND2-O 2.78Å; N83-G106 VanDerWaalsContact CG-C 3.46Å; N83-G106 WeakPolarHBondContact OD1-CA 3.29Å; N83-G106 PolarHBondContact OD1-O 3.22Å; N83-P107 WeakPolarHBondContact OD1-CD 3.32Å
84N97.7Very high94.2Very high36 Ų3637.4 Ų37.419%0.19320%0.204CC..EExtended strand (participates in β ladder)trans-104.2150.8-178.2-65.4-50.4000111.3G80 D82 V100 S102G80-N84 PolarHBondContact N-O 3.12Å; D82-N84 PolarHBondContact O-N 3.27Å; D82-N84 PolarHBondContact O-ND2 3.48Å; D82-N84 PolarHBondContact OD1-N 3.32Å; N84-V100 HydrophobicContact CB-CG1 3.9Å; N84-S102 PolarHBondContact OD1-OG 2.92Å
85V98.2Very high94.3Very high0 Ų034.2 Ų34.20%019%0.186CC..EExtended strand (participates in β ladder)trans-105.6137.1158.8-174.50000107.9I77 S78 V100 C101 V108 V111 V123I77-V85 HydrophobicContact CB-CG1 4.49Å; S78-V85 CarbonylContact O-C 3.6Å; S78-V85 WeakPolarHBondContact O-CA 3.49Å; S78-V85 WeakPolarHBondContact O-CG1 2.98Å; V85-V100 CarbonylContact O-C 3.59Å; V85-V100 WeakPolarHBondContact O-CA 3.41Å; V85-C101 HydrophobicContact CB-CB 3.96Å; V85-C101 PolarHBondContact N-O 2.8Å; V85-C101 PolarHBondContact O-N 2.98Å; V85-V108 HydrophobicContact CG2-CG1 4.13Å; V85-V108 HydrophobicContact CG2-CG2 4.07Å; V85-V111 HydrophobicContact CG1-CG1 4.28Å; V85-V111 HydrophobicContact CG2-CG1 4.19Å; V85-V123 HydrophobicContact CG1-CG1 4.33Å
86I97.5Very high94.3Very high3 Ų339.4 Ų39.42%0.01521%0.205CC..EExtended strand (participates in β ladder)trans-117.8132.4178.5-56.6-178.5000108.7K54 I77 S78 W88 A97 A99 V100K54-I86 HydrophobicContact CB-CD1 3.77Å; K54-I86 HydrophobicContact CG-CD1 3.64Å; I77-I86 CarbonylContact C-O 3.52Å; I77-I86 VanDerWaalsContact CA-O 3.31Å; I77-I86 WeakPolarHBondContact CA-O 3.33Å; S78-I86 PolarHBondContact N-O 3.26Å; S78-I86 PolarHBondContact O-N 2.81Å; I86-W88 HydrophobicContact CB-CZ2 4.16Å; I86-W88 HydrophobicContact CD1-CZ2 4.13Å; I86-W88 HydrophobicContact CG2-CD2 3.94Å; I86-W88 VanDerWaalsContact CG2-CE2 3.48Å; I86-W88 HydrophobicContact CG2-CE3 4.48Å; I86-W88 HydrophobicContact CG2-CG 4.41Å; I86-W88 HydrophobicContact CG2-CH2 4.3Å; I86-W88 HydrophobicContact CG2-CZ2 3.69Å; I86-A97 HydrophobicContact CG2-CB 3.81Å; I86-A99 WeakPolarHBondContact CA-O 3.43Å; I86-V100 HydrophobicContact CG1-CG2 4.42Å
87V96.1Very high94.2Very high0 Ų041.3 Ų41.30%022%0.221CC..EExtended strand (participates in β ladder)trans-96.5124171.7-176.10000108.3I77 C98 A99 L121 Y137I77-V87 HydrophobicContact CG2-CG2 4.29Å; V87-C98 PolarHBondContact O-N 3.2Å; V87-A99 HydrophobicContact CB-CB 4.27Å; V87-A99 HydrophobicContact CG2-CB 4.37Å; V87-A99 PolarHBondContact N-O 2.84Å; V87-A99 PolarHBondContact O-N 2.84Å; V87-L121 HydrophobicContact CG1-CD1 4.14Å; V87-Y137 HydrophobicContact CG1-CD1 4.2Å; V87-Y137 HydrophobicContact CG1-CE1 4.23Å
88W95.6Very high93.9Very high7 Ų742.9 Ų42.93%0.02723%0.232CC..EExtended strand (participates in β ladder)trans-111138.8178.8-50.285.8000110.1L52 K54 Q75 L76 S78 I86 F95 R96 A97L52-W88 HydrophobicContact CB-CD2 4.21Å; L52-W88 HydrophobicContact CB-CE3 3.84Å; L52-W88 HydrophobicContact CB-CH2 3.57Å; L52-W88 HydrophobicContact CB-CZ2 3.99Å; L52-W88 HydrophobicContact CB-CZ3 3.53Å; L52-W88 HydrophobicContact CD1-CB 4.32Å; L52-W88 HydrophobicContact CD1-CD2 3.77Å; L52-W88 HydrophobicContact CD1-CE3 3.84Å; L52-W88 HydrophobicContact CD1-CG 4Å; L52-W88 HydrophobicContact CD1-CZ3 4.41Å; L52-W88 HydrophobicContact CG-CE3 4.36Å; L52-W88 HydrophobicContact CG-CZ3 4.47Å; K54-W88 HydrophobicContact CB-CH2 3.38Å; K54-W88 HydrophobicContact CB-CZ2 4.07Å; K54-W88 HydrophobicContact CB-CZ3 4.17Å; K54-W88 HydrophobicContact CG-CH2 4.48Å; Q75-W88 VanDerWaalsContact CA-O 3.23Å; Q75-W88 WeakPolarHBondContact CA-O 3.13Å; L76-W88 HydrophobicContact CD2-CB 3.87Å; L76-W88 HydrophobicContact CD2-CG 4.04Å; L76-W88 HydrophobicContact CG-CB 3.86Å; L76-W88 HydrophobicContact CG-CG 3.97Å; L76-W88 PolarHBondContact N-O 3.01Å; L76-W88 PolarHBondContact O-N 3.36Å; S78-W88 PolarHBondContact OG-NE1 3.08Å; I86-W88 HydrophobicContact CB-CZ2 4.16Å; I86-W88 HydrophobicContact CD1-CZ2 4.13Å; I86-W88 HydrophobicContact CG2-CD2 3.94Å; I86-W88 VanDerWaalsContact CG2-CE2 3.48Å; I86-W88 HydrophobicContact CG2-CE3 4.48Å; I86-W88 HydrophobicContact CG2-CG 4.41Å; I86-W88 HydrophobicContact CG2-CH2 4.3Å; I86-W88 HydrophobicContact CG2-CZ2 3.69Å; W88-F95 HydrophobicContact CB-CD1 4.41Å; W88-R96 CarbonylContact C-O 3.6Å; W88-R96 VanDerWaalsContact CA-O 3.28Å; W88-R96 WeakPolarHBondContact CA-O 3.2Å; W88-A97 HydrophobicContact CD2-CB 4.49Å; W88-A97 HydrophobicContact CE3-CB 3.79Å; W88-A97 HydrophobicContact CH2-CB 4.23Å; W88-A97 HydrophobicContact CZ3-CB 3.62Å
89E92.6Very high93.6Very high48 Ų4843.3 Ų43.322%0.22424%0.235CC..EExtended strand (participates in β ladder)trans-131.8139.3178-173.5166.7-15000110.9Q75 L91 F95 R96 C98Q75-E89 HydrophobicContact CG-CB 4.17Å; Q75-E89 HydrophobicContact CG-CG 3.91Å; Q75-E89 PolarHBondContact NE2-OE1 3.29Å; E89-L91 HydrophobicContact CG-CD2 4.01Å; E89-L91 HydrophobicContact CG-CG 4.16Å; E89-L91 PolarHBondContact O-N 2.97Å; E89-F95 CarbonylContact O-C 3.51Å; E89-F95 WeakPolarHBondContact O-CA 3.42Å; E89-R96 PolarHBondContact N-O 3.27Å; E89-R96 PolarHBondContact O-N 2.89Å; E89-C98 VanDerWaalsContact CB-SG 3.52Å
90K90.9Very high93.4Very high78 Ų7846.2 Ų46.234%0.33925%0.252SS..EExtended strand (participates in β ladder)trans-83.3102.3177.6-165.3177.6-176.2176.60110.2N74 F95N74-K90 HydrophobicContact CB-CB 4.33Å; N74-K90 WeakPolarHBondContact O-CB 3.27Å; N74-K90 PolarHBondContact O-N 2.77Å; K90-F95 HydrophobicContact CB-CD1 3.98Å; K90-F95 HydrophobicContact CB-CE1 3.69Å; K90-F95 HydrophobicContact CB-CE2 4.4Å; K90-F95 HydrophobicContact CB-CG 4.44Å; K90-F95 HydrophobicContact CB-CZ 3.9Å; K90-F95 HydrophobicContact CD-CE2 4.02Å; K90-F95 HydrophobicContact CD-CZ 3.88Å; K90-F95 HydrophobicContact CG-CD2 4.44Å; K90-F95 HydrophobicContact CG-CE1 4.35Å; K90-F95 HydrophobicContact CG-CE2 4.16Å; K90-F95 HydrophobicContact CG-CZ 4.1Å
91L87.6Confident93.3Very high64 Ų6446.2 Ų46.234%0.33525%0.253SS..EExtended strand (participates in β ladder)trans-114.5127.8178.4-60.3174.4000109.7E89 G93 K94E89-L91 HydrophobicContact CG-CD2 4.01Å; E89-L91 HydrophobicContact CG-CG 4.16Å; E89-L91 PolarHBondContact O-N 2.97Å; L91-G93 PolarHBondContact O-N 3.34Å; L91-G93 VanDerWaalsContact O-N 3.17Å; L91-K94 PolarHBondContact N-O 3Å; L91-K94 PolarHBondContact O-N 3.19Å
92D85.8Confident93.1Very high155 Ų15547.9 Ų47.983%0.82926%0.264SS*.THydrogen-bonded Turntrans52.434.8-176.8-54.5-45.1000113.6K94D92-K94 VanDerWaalsContact C-N 3.31Å; D92-K94 PolarHBondContact O-N 2.77Å
93G83.2Confident92.9Very high56 Ų5649 Ų4958%0.57728%0.281SS*.THydrogen-bonded Turntrans81-1.2-179.600000115.7L91L91-G93 PolarHBondContact O-N 3.34Å; L91-G93 VanDerWaalsContact O-N 3.17Å
94K87.4Confident92.9Very high117 Ų11747.4 Ų47.451%0.50927%0.272SS..EExtended strand (participates in β ladder)trans-118.1142.4176.4-67.2-167.9174.5-165.10111.5L91 D92L91-K94 PolarHBondContact N-O 3Å; L91-K94 PolarHBondContact O-N 3.19Å; D92-K94 VanDerWaalsContact C-N 3.31Å; D92-K94 PolarHBondContact O-N 2.77Å
95F92.2Very high92.9Very high19 Ų1950.4 Ų50.48%0.08330%0.296CS..EExtended strand (participates in β ladder)trans-78.9139.7175.5-74.6-85.7000111.1I40 L52 W64 L76 W88 E89 K90I40-F95 HydrophobicContact CG1-CD2 4.14Å; I40-F95 HydrophobicContact CG1-CE2 4.32Å; I40-F95 HydrophobicContact CG2-CE2 4.4Å; L52-F95 HydrophobicContact CD1-CB 3.82Å; L52-F95 HydrophobicContact CD1-CG 4.22Å; L52-F95 HydrophobicContact CD2-CB 3.44Å; L52-F95 VanDerWaalsContact CD2-CB 3.44Å; L52-F95 HydrophobicContact CD2-CG 4.33Å; L52-F95 HydrophobicContact CG-CB 4.29Å; W64-F95 HydrophobicContact CH2-CE1 4.12Å; W64-F95 HydrophobicContact CH2-CE2 4.27Å; W64-F95 AromaticContact CH2-CZ 3.52Å; W64-F95 HydrophobicContact CH2-CZ 3.52Å; W64-F95 AromaticContact CZ3-CE1 3.87Å; W64-F95 HydrophobicContact CZ3-CE1 3.87Å; W64-F95 AromaticContact CZ3-CZ 3.63Å; W64-F95 HydrophobicContact CZ3-CZ 3.63Å; L76-F95 HydrophobicContact CD2-CD1 4.22Å; L76-F95 HydrophobicContact CD2-CE1 4.32Å; W88-F95 HydrophobicContact CB-CD1 4.41Å; E89-F95 CarbonylContact O-C 3.51Å; E89-F95 WeakPolarHBondContact O-CA 3.42Å; K90-F95 HydrophobicContact CB-CD1 3.98Å; K90-F95 HydrophobicContact CB-CE1 3.69Å; K90-F95 HydrophobicContact CB-CE2 4.4Å; K90-F95 HydrophobicContact CB-CG 4.44Å; K90-F95 HydrophobicContact CB-CZ 3.9Å; K90-F95 HydrophobicContact CD-CE2 4.02Å; K90-F95 HydrophobicContact CD-CZ 3.88Å; K90-F95 HydrophobicContact CG-CD2 4.44Å; K90-F95 HydrophobicContact CG-CE1 4.35Å; K90-F95 HydrophobicContact CG-CE2 4.16Å; K90-F95 HydrophobicContact CG-CZ 4.1Å
96R92.3Very high92.9Very high131 Ų13150.9 Ų50.949%0.49430%0.301SS..EExtended strand (participates in β ladder)trans-134146.1175.2-60.3-174-172.6166.79.5109.8W88 E89 C98W88-R96 CarbonylContact C-O 3.6Å; W88-R96 VanDerWaalsContact CA-O 3.28Å; W88-R96 WeakPolarHBondContact CA-O 3.2Å; E89-R96 PolarHBondContact N-O 3.27Å; E89-R96 PolarHBondContact O-N 2.89Å; R96-C98 PolarHBondContact O-N 3.27Å
97A93.6Very high92.9Very high41 Ų4153 Ų5334%0.33932%0.315SS..EExtended strand (participates in β ladder)trans-73112170.900000108.9K54 I86 W88K54-A97 HydrophobicContact CG-CB 4.18Å; I86-A97 HydrophobicContact CG2-CB 3.81Å; W88-A97 HydrophobicContact CD2-CB 4.49Å; W88-A97 HydrophobicContact CE3-CB 3.79Å; W88-A97 HydrophobicContact CH2-CB 4.23Å; W88-A97 HydrophobicContact CZ3-CB 3.62Å
98C91.4Very high93Very high33 Ų3353 Ų5322%0.22332%0.315CS..EExtended strand (participates in β ladder)trans-95.1-35.5-178.8-66.40000112.2V87 E89 R96 Y137V87-C98 PolarHBondContact O-N 3.2Å; E89-C98 VanDerWaalsContact CB-SG 3.52Å; R96-C98 PolarHBondContact O-N 3.27Å; C98-Y137 VanDerWaalsContact CB-OH 3.31Å; C98-Y137 WeakPolarHBondContact CB-OH 3.31Å
99A92.9Very high93.1Very high8 Ų854.6 Ų54.67%0.06633%0.327CS..EExtended strand (participates in β ladder)trans-142.3154.7176.500000112.8I86 V87 Y137 A142I86-A99 WeakPolarHBondContact CA-O 3.43Å; V87-A99 HydrophobicContact CB-CB 4.27Å; V87-A99 HydrophobicContact CG2-CB 4.37Å; V87-A99 PolarHBondContact N-O 2.84Å; V87-A99 PolarHBondContact O-N 2.84Å; A99-Y137 HydrophobicContact CB-CD2 3.62Å; A99-Y137 HydrophobicContact CB-CE2 3.55Å; A99-A142 HydrophobicContact CB-CB 3.98Å
100V95.2Very high93.3Very high61 Ų6152.3 Ų52.337%0.3732%0.316SS..EExtended strand (participates in β ladder)trans-123.4116.1172.6-175.70000108.1N84 V85 I86 S102N84-V100 HydrophobicContact CB-CG1 3.9Å; V85-V100 CarbonylContact O-C 3.59Å; V85-V100 WeakPolarHBondContact O-CA 3.41Å; I86-V100 HydrophobicContact CG1-CG2 4.42Å; V100-S102 PolarHBondContact O-N 2.71Å
101C95Very high93.7Very high1 Ų149 Ų491%0.00730%0.302CS..EExtended strand (participates in β ladder)trans-85.596.7173.1-45.30000108.8V85 W135 A142V85-C101 HydrophobicContact CB-CB 3.96Å; V85-C101 PolarHBondContact N-O 2.8Å; V85-C101 PolarHBondContact O-N 2.98Å; C101-W135 HydrophobicContact CB-CD2 3.61Å; C101-W135 HydrophobicContact CB-CE3 3.57Å; C101-W135 HydrophobicContact CB-CG 4.17Å; C101-W135 HydrophobicContact CB-CH2 4.01Å; C101-W135 HydrophobicContact CB-CZ2 4.04Å; C101-W135 HydrophobicContact CB-CZ3 3.77Å; C101-A142 HydrophobicContact CB-CB 4.37Å; C101-A142 WeakPolarHBondContact SG-CB 3.2Å
102S94.1Very high94.2Very high78 Ų7846.2 Ų46.255%0.54529%0.287SS..EExtended strand (participates in β ladder)trans-100.5132.6176.9-62.60000110.9N84 V100N84-S102 PolarHBondContact OD1-OG 2.92Å; V100-S102 PolarHBondContact O-N 2.71Å
103G93.9Very high94.7Very high47 Ų4738.8 Ų38.849%0.48525%0.248SC..  trans162.8-12.4176.600000115.7K133G103-K133 VanDerWaalsContact O-CE 3.25Å; G103-K133 WeakPolarHBondContact O-CE 3.35Å; G103-K133 PolarHBondContact O-NZ 3.03Å
104H97.7Very high95.2Very high13 Ų1336.6 Ų36.66%0.0622%0.223CC..  trans-71.7150.2167-80.3-67.2000111.3N83 S125 S127 D129 T131N83-H104 HydrophobicContact CB-CB 4.33Å; H104-S125 PolarHBondContact NE2-O 3.23Å; H104-S125 PolarHBondContact NE2-OG 3.34Å; H104-S127 WeakPolarHBondContact CE1-CB 3.46Å; H104-S127 WeakPolarHBondContact ND1-CB 3.32Å; H104-D129 WeakPolarHBondContact CA-OD2 3.38Å; H104-D129 WeakPolarHBondContact CB-OD2 3.42Å; H104-D129 IonicContact CE1-OD1 3.85Å; H104-D129 IonicContact CG-OD2 2.8Å; H104-D129 IonicContact ND1-OD1 3.92Å; H104-D129 PolarHBondContact ND1-OD1 3.3Å; H104-D129 IonicContact ND1-OD2 3.29Å; H104-D129 PolarHBondContact ND1-OD2 2.83Å; H104-T131 PolarHBondContact CE1-OG1 2.97Å; H104-T131 VanDerWaalsContact CE1-OG1 3.3Å; H104-T131 PolarHBondContact ND1-OG1 3.24Å
105S97.4Very high95.4Very high99 Ų9931.2 Ų31.269%0.69220%0.2SC*.SBendtrans-103-4.9177.262.60000113.5N83 D129N83-S105 PolarHBondContact ND2-O 2.78Å; S105-D129 PolarHBondContact N-OD2 3.03Å; S105-D129 WeakPolarHBondContact OG-CB 3.43Å; S105-D129 PolarHBondContact OG-OD2 3.1Å
106G97.8Very high95.1Very high9 Ų933.9 Ų33.99%0.09322%0.215CC..SBendtrans-139.7169.4174.700000112.5N83 V108 S127N83-G106 VanDerWaalsContact CG-C 3.46Å; N83-G106 WeakPolarHBondContact OD1-CA 3.29Å; N83-G106 PolarHBondContact OD1-O 3.22Å; G106-V108 PolarHBondContact O-N 2.96Å; G106-S127 VanDerWaalsContact C-OG 3.26Å; G106-S127 PolarHBondContact O-OG 2.71Å
107P98.1Very high94.3Very high49 Ų4930.1 Ų30.132%0.31821%0.209SC..  trans-48.7132.5177.9-33.534.7000113.5N83 S127 S128N83-P107 WeakPolarHBondContact OD1-CD 3.32Å; P107-S127 WeakPolarHBondContact O-CA 3.31Å; P107-S127 PolarHBondContact O-OG 3.38Å; P107-S128 WeakPolarHBondContact CD-OG 3.47Å; P107-S128 VanDerWaalsContact N-OG 3.14Å; P107-S128 PolarHBondContact O-N 3.42Å; P107-S128 PolarHBondContact O-OG 3.08Å; P107-S128 VanDerWaalsContact O-OG 3.05Å
108V98.5Very high93.1Very high0 Ų034.2 Ų34.20%024%0.235CC..EExtended strand (participates in β ladder)trans-75.1130.3170.8-179.10000108.1N60 G80 V85 G106 V111 A126N60-V108 VanDerWaalsContact CB-O 3.25Å; N60-V108 WeakPolarHBondContact CB-O 3.31Å; N60-V108 PolarHBondContact ND2-O 3.48Å; G80-V108 PolarHBondContact O-N 3.05Å; G80-V108 VanDerWaalsContact O-N 3.08Å; V85-V108 HydrophobicContact CG2-CG1 4.13Å; V85-V108 HydrophobicContact CG2-CG2 4.07Å; G106-V108 PolarHBondContact O-N 2.96Å; V108-V111 HydrophobicContact CG1-CG1 3.57Å; V108-A126 WeakPolarHBondContact CA-O 3.13Å; V108-A126 WeakPolarHBondContact CG1-O 3.49Å
109C96.8Very high92.2Very high40 Ų4035.6 Ų35.627%0.2725%0.245SC..EExtended strand (participates in β ladder)trans-112.1-27.7-17552.10000114A126 M155C109-A126 PolarHBondContact N-O 3.37Å; C109-A126 VanDerWaalsContact SG-C 3.52Å; C109-A126 PolarHBondContact SG-O 2.84Å; C109-M155 PolarHBondContact SG-O 2.82Å
110A98Very high91.9Very high0 Ų038.9 Ų38.90%026%0.259CS..EExtended strand (participates in β ladder)trans-145.2147.6176.900000110N20 S125 A126 V158N20-A110 VanDerWaalsContact ND2-CB 3.27Å; N20-A110 WeakPolarHBondContact ND2-CB 3.38Å; A110-S125 WeakPolarHBondContact O-CA 3.25Å; A110-A126 HydrophobicContact CB-CB 4.16Å; A110-A126 PolarHBondContact N-O 3.32Å; A110-A126 PolarHBondContact O-N 3.01Å; A110-V158 HydrophobicContact CB-CG2 4.12Å
111V98.4Very high91.7Very high9 Ų936.1 Ų36.16%0.05524%0.242CC..EExtended strand (participates in β ladder)trans-141.7146.3176.4-60.50000109.5A61 Q63 I77 V85 V108 A124A61-V111 HydrophobicContact CB-CB 4.46Å; A61-V111 HydrophobicContact CB-CG1 4.27Å; A61-V111 HydrophobicContact CB-CG2 3.82Å; Q63-V111 HydrophobicContact CB-CG2 4.13Å; I77-V111 HydrophobicContact CD1-CB 3.61Å; I77-V111 HydrophobicContact CD1-CG2 3.59Å; I77-V111 HydrophobicContact CG1-CB 4.3Å; I77-V111 HydrophobicContact CG1-CG2 3.75Å; V85-V111 HydrophobicContact CG1-CG1 4.28Å; V85-V111 HydrophobicContact CG2-CG1 4.19Å; V108-V111 HydrophobicContact CG1-CG1 3.57Å; V111-A124 VanDerWaalsContact CA-O 3.28Å; V111-A124 WeakPolarHBondContact CA-O 3.43Å
112D97.9Very high91.8Very high4 Ų436.1 Ų36.12%0.02124%0.242CC..EExtended strand (participates in β ladder)trans-145.2154.7168.6-164.917.4000110.8Q63 H66 V123 A124 V158 S159 L160Q63-D112 WeakPolarHBondContact CG-OD1 3.5Å; Q63-D112 PolarHBondContact NE2-OD1 2.88Å; H66-D112 IonicContact CD2-OD1 2.75Å; H66-D112 PolarHBondContact CD2-OD1 3.26Å; H66-D112 IonicContact NE2-OD1 3.15Å; H66-D112 PolarHBondContact NE2-OD1 2.89Å; D112-V123 CarbonylContact O-C 3.48Å; D112-V123 WeakPolarHBondContact O-CA 3.37Å; D112-A124 PolarHBondContact N-O 2.88Å; D112-A124 PolarHBondContact O-N 3.41Å; D112-V158 HydrophobicContact CB-CG2 4.5Å; D112-S159 VanDerWaalsContact OD2-CA 3.24Å; D112-S159 WeakPolarHBondContact OD2-CA 3.34Å; D112-S159 PolarHBondContact OD2-OG 3.02Å; D112-L160 PolarHBondContact OD2-N 2.81Å
113A96Very high91.9Very high0 Ų032.5 Ų32.50%022%0.216CC..EExtended strand (participates in β ladder)trans-149144.217900000114V65 H66 I77 L122 V123V65-A113 HydrophobicContact CG1-CB 4.44Å; V65-A113 HydrophobicContact CG2-CB 4.07Å; H66-A113 WeakPolarHBondContact CB-O 3.44Å; H66-A113 PolarHBondContact CD2-O 3.18Å; H66-A113 VanDerWaalsContact CD2-O 3.3Å; H66-A113 PolarHBondContact N-O 2.83Å; I77-A113 HydrophobicContact CD1-CB 3.68Å; I77-A113 HydrophobicContact CG1-CB 4.4Å; I77-A113 HydrophobicContact CG2-CB 4.32Å; A113-L122 VanDerWaalsContact CA-O 3.26Å; A113-L122 WeakPolarHBondContact CA-O 3.45Å; A113-V123 HydrophobicContact CB-CB 4.47Å; A113-V123 HydrophobicContact CB-CG2 4.06Å
114V93.9Very high92.1Very high9 Ų930.2 Ų30.26%0.05519%0.193CC..EExtended strand (participates in β ladder)trans-126.8139173.166.70000110.4H66 L116 L122 L160 L162H66-V114 HydrophobicContact CB-CG2 4.42Å; V114-L116 HydrophobicContact CG1-CD2 4.18Å; V114-L122 HydrophobicContact CG1-CB 4.08Å; V114-L122 HydrophobicContact CG1-CD2 4.22Å; V114-L122 PolarHBondContact N-O 3.11Å; V114-L122 PolarHBondContact O-N 2.84Å; V114-L160 HydrophobicContact CG1-CB 4.36Å; V114-L160 HydrophobicContact CG1-CD1 4.46Å; V114-L162 HydrophobicContact CG2-CG 4.35Å
115S91.8Very high92.1Very high4 Ų429.6 Ų29.63%0.02819%0.19CC..EExtended strand (participates in β ladder)trans-79.8118.7172.2170.70000109.5H66 E67 P68 S117H66-S115 PolarHBondContact O-N 2.88Å; E67-S115 WeakPolarHBondContact OE2-CB 3.22Å; E67-S115 PolarHBondContact OE2-OG 2.77Å; P68-S115 WeakPolarHBondContact CD-O 3.22Å; P68-S115 WeakPolarHBondContact CG-O 3.4Å; S115-S117 PolarHBondContact OG-O 2.7Å
116L85.6Confident92.2Very high76 Ų7624.9 Ų24.940%0.39816%0.157SC..EExtended strand (participates in β ladder)trans-88.5-30.4177.7-62.3-178.3000111.5V114 H120 L122 L162 P169V114-L116 HydrophobicContact CG1-CD2 4.18Å; L116-H120 PolarHBondContact N-O 3.47Å; L116-L122 HydrophobicContact CD1-CB 3.96Å; L116-L122 HydrophobicContact CD2-CB 4.46Å; L116-L122 HydrophobicContact CG-CB 4.08Å; L116-L162 HydrophobicContact CD2-CD2 3.94Å; L116-P169 HydrophobicContact CD2-CG 4.14Å
117S76.4Confident92.2Very high52 Ų5224.5 Ų24.536%0.36415%0.153SC..EExtended strand (participates in β ladder)trans-155.1171.5172.273.80000108.6S115 S119 H120S115-S117 PolarHBondContact OG-O 2.7Å; S117-S119 PolarHBondContact O-N 3.43Å; S117-S119 PolarHBondContact OG-N 3.29Å; S117-H120 PolarHBondContact N-O 2.68Å; S117-H120 PolarHBondContact O-N 2.8Å; S117-H120 VanDerWaalsContact O-N 3.12Å; S117-H120 WeakPolarHBondContact OG-CB 3.24Å; S117-H120 PolarHBondContact OG-N 3.02Å
118S68.8Low92.1Very high126 Ų12624.7 Ų24.788%0.88116%0.156SC*.THydrogen-bonded Turntrans-56.1-9.4178.958.80000115.9
119S71.1Confident92.1Very high62 Ų6226.2 Ų26.243%0.43416%0.164SC..THydrogen-bonded Turntrans-134.73.5-179.461.40000114.3S117 S138S117-S119 PolarHBondContact O-N 3.43Å; S117-S119 PolarHBondContact OG-N 3.29Å; S119-S138 WeakPolarHBondContact O-CA 3.47Å
120H86.8Confident92.1Very high77 Ų7725 Ų2536%0.35616%0.155SC..EExtended strand (participates in β ladder)trans-129.6119.1-177.6-81.762.4000111L116 S117 Y137L116-H120 PolarHBondContact N-O 3.47Å; S117-H120 PolarHBondContact N-O 2.68Å; S117-H120 PolarHBondContact O-N 2.8Å; S117-H120 VanDerWaalsContact O-N 3.12Å; S117-H120 WeakPolarHBondContact OG-CB 3.24Å; S117-H120 PolarHBondContact OG-N 3.02Å; H120-Y137 WeakPolarHBondContact CA-O 3.49Å
121L92.6Very high92.1Very high3 Ų325.9 Ų25.92%0.01616%0.161CC..EExtended strand (participates in β ladder)trans-104.1145172.7-55.8-179.7000110.8V65 V87 V123 T136 Y137V65-L121 HydrophobicContact CG1-CD2 3.62Å; V65-L121 HydrophobicContact CG2-CD1 4.28Å; V87-L121 HydrophobicContact CG1-CD1 4.14Å; L121-V123 HydrophobicContact CB-CG2 4.41Å; L121-T136 VanDerWaalsContact O-CA 3.3Å; L121-T136 WeakPolarHBondContact O-CA 3.36Å; L121-T136 PolarHBondContact O-OG1 3.39Å; L121-Y137 HydrophobicContact CD1-CD1 3.73Å; L121-Y137 HydrophobicContact CD1-CE1 4.47Å; L121-Y137 HydrophobicContact CG-CD1 4.06Å; L121-Y137 PolarHBondContact N-O 3.1Å; L121-Y137 PolarHBondContact O-N 3.29Å; L121-Y137 VanDerWaalsContact O-N 3.08Å
122L95.3Very high92.1Very high2 Ų225.5 Ų25.51%0.0116%0.159CC..EExtended strand (participates in β ladder)trans-108.6122.5162.417568.4000108.1A113 V114 L116 W135 L145 L160 P169 F190A113-L122 VanDerWaalsContact CA-O 3.26Å; A113-L122 WeakPolarHBondContact CA-O 3.45Å; V114-L122 HydrophobicContact CG1-CB 4.08Å; V114-L122 HydrophobicContact CG1-CD2 4.22Å; V114-L122 PolarHBondContact N-O 3.11Å; V114-L122 PolarHBondContact O-N 2.84Å; L116-L122 HydrophobicContact CD1-CB 3.96Å; L116-L122 HydrophobicContact CD2-CB 4.46Å; L116-L122 HydrophobicContact CG-CB 4.08Å; L122-W135 WeakPolarHBondContact CA-O 3.49Å; L122-L145 HydrophobicContact CD1-CD1 4.07Å; L122-L160 HydrophobicContact CD2-CD1 4.31Å; L122-L160 HydrophobicContact CD2-CD2 4.12Å; L122-L160 HydrophobicContact CG-CD1 4.13Å; L122-P169 HydrophobicContact CD2-CB 3.74Å; L122-P169 HydrophobicContact CD2-CG 3.98Å; L122-F190 HydrophobicContact CD1-CE2 4.37Å; L122-F190 HydrophobicContact CD2-CE2 4.39Å; L122-F190 HydrophobicContact CD2-CZ 3.84Å
123V96.9Very high92.1Very high1 Ų126.4 Ų26.41%0.00616%0.163CC..EExtended strand (participates in β ladder)trans-116.9133.7-179.7-175.10000109.2I77 V85 D112 A113 L121 L134 W135I77-V123 HydrophobicContact CD1-CG1 3.78Å; I77-V123 HydrophobicContact CG2-CG1 4.47Å; I77-V123 HydrophobicContact CG2-CG2 4.34Å; V85-V123 HydrophobicContact CG1-CG1 4.33Å; D112-V123 CarbonylContact O-C 3.48Å; D112-V123 WeakPolarHBondContact O-CA 3.37Å; A113-V123 HydrophobicContact CB-CB 4.47Å; A113-V123 HydrophobicContact CB-CG2 4.06Å; L121-V123 HydrophobicContact CB-CG2 4.41Å; V123-L134 CarbonylContact O-C 3.58Å; V123-L134 WeakPolarHBondContact O-CA 3.48Å; V123-W135 HydrophobicContact CB-CB 4.19Å; V123-W135 PolarHBondContact N-O 3.5Å; V123-W135 PolarHBondContact O-N 2.84Å
124A98.2Very high92.2Very high0 Ų026.4 Ų26.40%016%0.163CC..EExtended strand (participates in β ladder)trans-108.3140.2168.200000109.8V111 D112 K133 L134 V158 L160 L171V111-A124 VanDerWaalsContact CA-O 3.28Å; V111-A124 WeakPolarHBondContact CA-O 3.43Å; D112-A124 PolarHBondContact N-O 2.88Å; D112-A124 PolarHBondContact O-N 3.41Å; A124-K133 CarbonylContact C-O 3.59Å; A124-K133 WeakPolarHBondContact CA-O 3.48Å; A124-L134 HydrophobicContact CB-CD1 3.82Å; A124-V158 HydrophobicContact CB-CG2 4.28Å; A124-L160 HydrophobicContact CB-CD1 3.72Å; A124-L160 HydrophobicContact CB-CD2 4.4Å; A124-L160 HydrophobicContact CB-CG 3.97Å; A124-L171 HydrophobicContact CB-CD1 3.92Å
125S98.4Very high92.3Very high0 Ų026.2 Ų26.20%016%0.161CC..EExtended strand (participates in β ladder)trans-137.7126.517462.40000111.6H104 A110 V132 K133 W135H104-S125 PolarHBondContact NE2-O 3.23Å; H104-S125 PolarHBondContact NE2-OG 3.34Å; A110-S125 WeakPolarHBondContact O-CA 3.25Å; S125-V132 CarbonylContact O-C 3.54Å; S125-V132 VanDerWaalsContact O-CA 3.24Å; S125-V132 WeakPolarHBondContact O-CA 3.27Å; S125-K133 PolarHBondContact N-O 3Å; S125-K133 PolarHBondContact O-N 2.96Å; S125-W135 PolarHBondContact OG-NE1 3.24Å
126A98.4Very high92.4Very high0 Ų027.1 Ų27.10%017%0.166CC..EExtended strand (participates in β ladder)trans-95.7142.3170.600000110.3V108 C109 A110 V132 M155 V158V108-A126 WeakPolarHBondContact CA-O 3.13Å; V108-A126 WeakPolarHBondContact CG1-O 3.49Å; C109-A126 PolarHBondContact N-O 3.37Å; C109-A126 VanDerWaalsContact SG-C 3.52Å; C109-A126 PolarHBondContact SG-O 2.84Å; A110-A126 HydrophobicContact CB-CB 4.16Å; A110-A126 PolarHBondContact N-O 3.32Å; A110-A126 PolarHBondContact O-N 3.01Å; A126-V132 HydrophobicContact CB-CG2 4.06Å; A126-M155 HydrophobicContact CB-CB 4.11Å; A126-V158 HydrophobicContact CB-CG1 3.93Å
127S98.2Very high92.6Very high1 Ų124 Ų241%0.00715%0.149CC..EExtended strand (participates in β ladder)trans-134.8154.9-179.5171.70000111.9H104 G106 P107 D129 S130 T131H104-S127 WeakPolarHBondContact CE1-CB 3.46Å; H104-S127 WeakPolarHBondContact ND1-CB 3.32Å; G106-S127 VanDerWaalsContact C-OG 3.26Å; G106-S127 PolarHBondContact O-OG 2.71Å; P107-S127 WeakPolarHBondContact O-CA 3.31Å; P107-S127 PolarHBondContact O-OG 3.38Å; S127-D129 VanDerWaalsContact CB-OD1 3.29Å; S127-D129 WeakPolarHBondContact CB-OD1 3.2Å; S127-D129 PolarHBondContact O-N 2.94Å; S127-D129 VanDerWaalsContact O-N 3.11Å; S127-D129 VanDerWaalsContact OG-CG 3.29Å; S127-D129 PolarHBondContact OG-N 2.94Å; S127-D129 VanDerWaalsContact OG-N 3.1Å; S127-D129 PolarHBondContact OG-OD1 2.89Å; S127-S130 PolarHBondContact O-N 2.96Å; S127-S130 VanDerWaalsContact O-N 3.17Å; S127-T131 PolarHBondContact N-O 3.4Å; S127-T131 VanDerWaalsContact N-O 3.08Å
128S97Very high92.9Very high53 Ų5323.3 Ų23.337%0.37114%0.144SC..THydrogen-bonded Turntrans-63.2-3.4167.456.90000114.2P107 S130 F154P107-S128 WeakPolarHBondContact CD-OG 3.47Å; P107-S128 VanDerWaalsContact N-OG 3.14Å; P107-S128 PolarHBondContact O-N 3.42Å; P107-S128 PolarHBondContact O-OG 3.08Å; P107-S128 VanDerWaalsContact O-OG 3.05Å; S128-S130 PolarHBondContact O-N 2.95Å; S128-F154 WeakPolarHBondContact O-CE1 3.27Å
129D97.3Very high93Very high31 Ų3121.9 Ų21.917%0.16613%0.134CC..THydrogen-bonded Turntrans-79.712.4166.770.411.9000114.4H104 S105 S127 T131H104-D129 WeakPolarHBondContact CA-OD2 3.38Å; H104-D129 WeakPolarHBondContact CB-OD2 3.42Å; H104-D129 IonicContact CE1-OD1 3.85Å; H104-D129 IonicContact CG-OD2 2.8Å; H104-D129 IonicContact ND1-OD1 3.92Å; H104-D129 PolarHBondContact ND1-OD1 3.3Å; H104-D129 IonicContact ND1-OD2 3.29Å; H104-D129 PolarHBondContact ND1-OD2 2.83Å; S105-D129 PolarHBondContact N-OD2 3.03Å; S105-D129 WeakPolarHBondContact OG-CB 3.43Å; S105-D129 PolarHBondContact OG-OD2 3.1Å; S127-D129 VanDerWaalsContact CB-OD1 3.29Å; S127-D129 WeakPolarHBondContact CB-OD1 3.2Å; S127-D129 PolarHBondContact O-N 2.94Å; S127-D129 VanDerWaalsContact O-N 3.11Å; S127-D129 VanDerWaalsContact OG-CG 3.29Å; S127-D129 PolarHBondContact OG-N 2.94Å; S127-D129 VanDerWaalsContact OG-N 3.1Å; S127-D129 PolarHBondContact OG-OD1 2.89Å; D129-T131 PolarHBondContact O-N 3.46Å; D129-T131 WeakPolarHBondContact OD1-CB 3.38Å; D129-T131 PolarHBondContact OD1-N 2.91Å; D129-T131 PolarHBondContact OD1-OG1 2.97Å
130S97.4Very high92.9Very high14 Ų1424.8 Ų24.810%0.09815%0.145CC..SBendtrans62.524.9-179.2-61.60000113.6S127 S128 F150 G151 G153S127-S130 PolarHBondContact O-N 2.96Å; S127-S130 VanDerWaalsContact O-N 3.17Å; S128-S130 PolarHBondContact O-N 2.95Å; S130-F150 PolarHBondContact O-N 3.38Å; S130-G151 VanDerWaalsContact CB-O 3.28Å; S130-G151 WeakPolarHBondContact CB-O 3.33Å; S130-G153 WeakPolarHBondContact CA-O 3.33Å; S130-G153 WeakPolarHBondContact CB-O 3.26Å; S130-G153 PolarHBondContact OG-O 3.3Å
131T98.1Very high92.6Very high20 Ų2023.8 Ų23.812%0.12315%0.15CC..EExtended strand (participates in β ladder)trans-123.2149.3174.175.50000112.7H104 S127 D129 T147 V148 A149H104-T131 PolarHBondContact CE1-OG1 2.97Å; H104-T131 VanDerWaalsContact CE1-OG1 3.3Å; H104-T131 PolarHBondContact ND1-OG1 3.24Å; S127-T131 PolarHBondContact N-O 3.4Å; S127-T131 VanDerWaalsContact N-O 3.08Å; D129-T131 PolarHBondContact O-N 3.46Å; D129-T131 WeakPolarHBondContact OD1-CB 3.38Å; D129-T131 PolarHBondContact OD1-N 2.91Å; D129-T131 PolarHBondContact OD1-OG1 2.97Å; T131-T147 HydrophobicContact CG2-CG2 3.89Å; T131-V148 CarbonylContact C-O 3.59Å; T131-V148 VanDerWaalsContact CA-O 3.3Å; T131-V148 WeakPolarHBondContact CA-O 3.34Å; T131-A149 HydrophobicContact CG2-CB 4.44Å
132V98.4Very high92.4Very high0 Ų024.9 Ų24.90%016%0.16CC..EExtended strand (participates in β ladder)trans-107.3126.2160.5177.50000107.7S125 A126 L134 V148 F150 M155 V158 L171S125-V132 CarbonylContact O-C 3.54Å; S125-V132 VanDerWaalsContact O-CA 3.24Å; S125-V132 WeakPolarHBondContact O-CA 3.27Å; A126-V132 HydrophobicContact CB-CG2 4.06Å; V132-L134 HydrophobicContact CG1-CD2 4.33Å; V132-V148 PolarHBondContact N-O 3.04Å; V132-V148 PolarHBondContact O-N 3.15Å; V132-F150 HydrophobicContact CB-CE2 3.97Å; V132-F150 HydrophobicContact CG2-CD2 4.29Å; V132-F150 HydrophobicContact CG2-CE2 3.59Å; V132-F150 HydrophobicContact CG2-CZ 4.32Å; V132-M155 HydrophobicContact CG2-CB 3.89Å; V132-M155 HydrophobicContact CG2-CG 3.72Å; V132-V158 HydrophobicContact CG1-CG1 4.14Å; V132-V158 HydrophobicContact CG2-CG1 4.04Å; V132-L171 HydrophobicContact CG1-CD2 4.18Å
133K98.4Very high92.3Very high24 Ų2431 Ų3110%0.10419%0.188CC..EExtended strand (participates in β ladder)trans-107.4140.7176.1-70.3178.9-173.4-80.20110.6G103 A124 S125 W135 Q146 T147G103-K133 VanDerWaalsContact O-CE 3.25Å; G103-K133 WeakPolarHBondContact O-CE 3.35Å; G103-K133 PolarHBondContact O-NZ 3.03Å; A124-K133 CarbonylContact C-O 3.59Å; A124-K133 WeakPolarHBondContact CA-O 3.48Å; S125-K133 PolarHBondContact N-O 3Å; S125-K133 PolarHBondContact O-N 2.96Å; K133-W135 HydrophobicContact CB-CZ2 3.66Å; K133-W135 HydrophobicContact CD-CH2 3.87Å; K133-W135 HydrophobicContact CD-CZ2 3.47Å; K133-W135 VanDerWaalsContact CD-CZ2 3.47Å; K133-W135 HydrophobicContact CG-CZ2 4.2Å; K133-Q146 WeakPolarHBondContact CA-O 3.2Å; K133-T147 HydrophobicContact CG-CG2 4.11Å; K133-T147 PolarHBondContact NZ-OG1 3.48Å
134L97.8Very high92.2Very high0 Ų033.7 Ų33.70%021%0.206CC..EExtended strand (participates in β ladder)trans-109.7128.4175.8-69.3-56.8000107.5V123 A124 V132 C144 L145 Q146 V148 L171 F190V123-L134 CarbonylContact O-C 3.58Å; V123-L134 WeakPolarHBondContact O-CA 3.48Å; A124-L134 HydrophobicContact CB-CD1 3.82Å; V132-L134 HydrophobicContact CG1-CD2 4.33Å; L134-C144 CarbonylContact O-C 3.58Å; L134-L145 HydrophobicContact CB-CB 4.45Å; L134-L145 PolarHBondContact O-N 3.41Å; L134-Q146 HydrophobicContact CB-CB 4.38Å; L134-Q146 PolarHBondContact N-O 3.04Å; L134-Q146 PolarHBondContact O-N 2.78Å; L134-V148 HydrophobicContact CD2-CG2 4.02Å; L134-L171 HydrophobicContact CD1-CD2 4.22Å; L134-L171 HydrophobicContact CD2-CD2 4.47Å; L134-F190 HydrophobicContact CD1-CD2 4.41Å; L134-F190 HydrophobicContact CD1-CE2 4.22Å; L134-F190 HydrophobicContact CD1-CZ 4.44Å; L134-F190 HydrophobicContact CG-CD2 3.8Å; L134-F190 HydrophobicContact CG-CE2 3.98Å; L134-F190 HydrophobicContact CG-CG 4.34Å
135W95.9Very high92Very high5 Ų537.1 Ų37.12%0.01923%0.225CC..EExtended strand (participates in β ladder)trans-122.2146.8-177.3-41.982.5000109.8C101 L122 V123 S125 K133 E143 C144C101-W135 HydrophobicContact CB-CD2 3.61Å; C101-W135 HydrophobicContact CB-CE3 3.57Å; C101-W135 HydrophobicContact CB-CG 4.17Å; C101-W135 HydrophobicContact CB-CH2 4.01Å; C101-W135 HydrophobicContact CB-CZ2 4.04Å; C101-W135 HydrophobicContact CB-CZ3 3.77Å; L122-W135 WeakPolarHBondContact CA-O 3.49Å; V123-W135 HydrophobicContact CB-CB 4.19Å; V123-W135 PolarHBondContact N-O 3.5Å; V123-W135 PolarHBondContact O-N 2.84Å; S125-W135 PolarHBondContact OG-NE1 3.24Å; K133-W135 HydrophobicContact CB-CZ2 3.66Å; K133-W135 HydrophobicContact CD-CH2 3.87Å; K133-W135 HydrophobicContact CD-CZ2 3.47Å; K133-W135 VanDerWaalsContact CD-CZ2 3.47Å; K133-W135 HydrophobicContact CG-CZ2 4.2Å; W135-E143 CarbonylContact C-O 3.59Å; W135-E143 WeakPolarHBondContact CA-O 3.05Å; W135-C144 HydrophobicContact CD2-CB 4.4Å; W135-C144 HydrophobicContact CE3-CB 3.6Å; W135-C144 HydrophobicContact CH2-CB 4.28Å; W135-C144 HydrophobicContact CZ3-CB 3.54Å
136T92.8Very high92Very high23 Ų2338.6 Ų38.614%0.14123%0.231CC..EExtended strand (participates in β ladder)trans-109.6140.1162.4-168.30000109.3L121 A142 E143 L145L121-T136 VanDerWaalsContact O-CA 3.3Å; L121-T136 WeakPolarHBondContact O-CA 3.36Å; L121-T136 PolarHBondContact O-OG1 3.39Å; T136-A142 CarbonylContact O-C 3.47Å; T136-A142 WeakPolarHBondContact O-CA 3.42Å; T136-E143 HydrophobicContact CG2-CB 4.12Å; T136-E143 PolarHBondContact N-O 2.94Å; T136-E143 PolarHBondContact O-N 3.32Å; T136-L145 HydrophobicContact CG2-CD1 4.42Å; T136-L145 HydrophobicContact CG2-CD2 3.65Å; T136-L145 HydrophobicContact CG2-CG 4Å
137Y89.5Confident91.9Very high9 Ų941.6 Ų41.64%0.03525%0.25CS..EExtended strand (participates in β ladder)trans-118.7123.3169.9168.9-105.8000108.5V87 C98 A99 H120 L121 A141V87-Y137 HydrophobicContact CG1-CD1 4.2Å; V87-Y137 HydrophobicContact CG1-CE1 4.23Å; C98-Y137 VanDerWaalsContact CB-OH 3.31Å; C98-Y137 WeakPolarHBondContact CB-OH 3.31Å; A99-Y137 HydrophobicContact CB-CD2 3.62Å; A99-Y137 HydrophobicContact CB-CE2 3.55Å; H120-Y137 WeakPolarHBondContact CA-O 3.49Å; L121-Y137 HydrophobicContact CD1-CD1 3.73Å; L121-Y137 HydrophobicContact CD1-CE1 4.47Å; L121-Y137 HydrophobicContact CG-CD1 4.06Å; L121-Y137 PolarHBondContact N-O 3.1Å; L121-Y137 PolarHBondContact O-N 3.29Å; L121-Y137 VanDerWaalsContact O-N 3.08Å; Y137-A141 WeakPolarHBondContact CA-O 3.29Å
138S84.4Confident91.9Very high38 Ų3842.2 Ų42.227%0.26625%0.253SS..EExtended strand (participates in β ladder)trans-136.6130.217372.40000110.4S119 D140 A141S119-S138 WeakPolarHBondContact O-CA 3.47Å; S138-D140 PolarHBondContact O-N 2.92Å; S138-A141 PolarHBondContact N-O 2.94Å; S138-A141 PolarHBondContact O-N 3.12Å
139S69.9Low91.9Very high96 Ų9643.3 Ų43.367%0.67127%0.266SS*.THydrogen-bonded Turntrans60.4-32.8171-20.60000118.6
140D69.2Low91.7Very high124 Ų12443.3 Ų43.366%0.66327%0.265SS*.THydrogen-bonded Turntrans178.9-10.6175.9-87.1-33.8000113.4S138S138-D140 PolarHBondContact O-N 2.92Å
141A80.8Confident91.5Very high55 Ų5545.8 Ų45.846%0.45529%0.292SS..EExtended strand (participates in β ladder)trans-115.9136.1-176.300000111.8Y137 S138Y137-A141 WeakPolarHBondContact CA-O 3.29Å; S138-A141 PolarHBondContact N-O 2.94Å; S138-A141 PolarHBondContact O-N 3.12Å
142A89Confident91.2Very high27 Ų2749.9 Ų49.922%0.22332%0.321CS..EExtended strand (participates in β ladder)trans-99.6126.8169.200000110.2A99 C101 T136A99-A142 HydrophobicContact CB-CB 3.98Å; C101-A142 HydrophobicContact CB-CB 4.37Å; C101-A142 WeakPolarHBondContact SG-CB 3.2Å; T136-A142 CarbonylContact O-C 3.47Å; T136-A142 WeakPolarHBondContact O-CA 3.42Å
143E92.8Very high90.9Very high129 Ų12950.4 Ų50.460%0.60333%0.327SS*.EExtended strand (participates in β ladder)trans-120.5135.3178.9-64.9-172171.300110.8W135 T136 L145W135-E143 CarbonylContact C-O 3.59Å; W135-E143 WeakPolarHBondContact CA-O 3.05Å; T136-E143 HydrophobicContact CG2-CB 4.12Å; T136-E143 PolarHBondContact N-O 2.94Å; T136-E143 PolarHBondContact O-N 3.32Å; E143-L145 PolarHBondContact O-N 2.93Å
144C95.1Very high90.7Very high58 Ų5853.3 Ų53.339%0.39234%0.34SS..EExtended strand (participates in β ladder)trans-76.1107.7174-175.50000109.5L134 W135L134-C144 CarbonylContact O-C 3.58Å; W135-C144 HydrophobicContact CD2-CB 4.4Å; W135-C144 HydrophobicContact CE3-CB 3.6Å; W135-C144 HydrophobicContact CH2-CB 4.28Å; W135-C144 HydrophobicContact CZ3-CB 3.54Å
145L94.1Very high90.6Very high73 Ų7353.6 Ų53.638%0.38234%0.341SS..EExtended strand (participates in β ladder)trans-71-42.9176.3-66.6-179.5000112.2L122 L134 T136 E143L122-L145 HydrophobicContact CD1-CD1 4.07Å; L134-L145 HydrophobicContact CB-CB 4.45Å; L134-L145 PolarHBondContact O-N 3.41Å; T136-L145 HydrophobicContact CG2-CD1 4.42Å; T136-L145 HydrophobicContact CG2-CD2 3.65Å; T136-L145 HydrophobicContact CG2-CG 4Å; E143-L145 PolarHBondContact O-N 2.93Å
146Q96.8Very high90.6Very high30 Ų3055 Ų5514%0.1435%0.348CS..EExtended strand (participates in β ladder)trans-156.6147.5-173.5-173.6176.5-8.600111.3K133 L134 V148 F190K133-Q146 WeakPolarHBondContact CA-O 3.2Å; L134-Q146 HydrophobicContact CB-CB 4.38Å; L134-Q146 PolarHBondContact N-O 3.04Å; L134-Q146 PolarHBondContact O-N 2.78Å; Q146-V148 HydrophobicContact CG-CG2 4.23Å; Q146-F190 PolarHBondContact NE2-O 2.85Å
147T97.8Very high90.9Very high64 Ų6454.7 Ų54.739%0.39335%0.346SS..EExtended strand (participates in β ladder)trans-116.1120.1166.5-60.40000108.7T131 K133T131-T147 HydrophobicContact CG2-CG2 3.89Å; K133-T147 HydrophobicContact CG-CG2 4.11Å; K133-T147 PolarHBondContact NZ-OG1 3.48Å
148V97.5Very high91.3Very high13 Ų1354.5 Ų54.58%0.07935%0.345CS..EExtended strand (participates in β ladder)trans-100.4115.3174.9-175.20000107.8T131 V132 L134 Q146 F150 Y183T131-V148 CarbonylContact C-O 3.59Å; T131-V148 VanDerWaalsContact CA-O 3.3Å; T131-V148 WeakPolarHBondContact CA-O 3.34Å; V132-V148 PolarHBondContact N-O 3.04Å; V132-V148 PolarHBondContact O-N 3.15Å; L134-V148 HydrophobicContact CD2-CG2 4.02Å; Q146-V148 HydrophobicContact CG-CG2 4.23Å; V148-F150 HydrophobicContact CB-CE2 4.11Å; V148-F150 HydrophobicContact CG1-CD2 4.39Å; V148-F150 HydrophobicContact CG1-CE2 3.62Å; V148-F150 HydrophobicContact CG1-CZ 3.84Å; V148-Y183 HydrophobicContact CG1-CE1 3.74Å
149A96.3Very high92Very high76 Ų7652.9 Ų52.963%0.62834%0.335SS*.EExtended strand (participates in β ladder)trans-95.6135.8-17900000111.3T131T131-A149 HydrophobicContact CG2-CB 4.44Å
150F94.8Very high93.3Very high32 Ų3248.6 Ų48.614%0.1430%0.304CS..  trans-107.618.6179.1-68.1-94.9000112.7S130 V132 V148 S152 G153 M155 C173 H181 Y183S130-F150 PolarHBondContact O-N 3.38Å; V132-F150 HydrophobicContact CB-CE2 3.97Å; V132-F150 HydrophobicContact CG2-CD2 4.29Å; V132-F150 HydrophobicContact CG2-CE2 3.59Å; V132-F150 HydrophobicContact CG2-CZ 4.32Å; V148-F150 HydrophobicContact CB-CE2 4.11Å; V148-F150 HydrophobicContact CG1-CD2 4.39Å; V148-F150 HydrophobicContact CG1-CE2 3.62Å; V148-F150 HydrophobicContact CG1-CZ 3.84Å; F150-S152 PolarHBondContact O-N 2.93Å; F150-S152 VanDerWaalsContact O-N 3.13Å; F150-G153 PolarHBondContact O-N 2.96Å; F150-M155 HydrophobicContact CB-CE 4.23Å; F150-M155 HydrophobicContact CD1-CE 3.56Å; F150-M155 HydrophobicContact CD1-CG 4.05Å; F150-M155 HydrophobicContact CD1-SD 3.68Å; F150-M155 HydrophobicContact CD2-CG 3.72Å; F150-M155 HydrophobicContact CD2-SD 4.44Å; F150-M155 HydrophobicContact CE1-CE 4.04Å; F150-M155 HydrophobicContact CE1-CG 3.98Å; F150-M155 HydrophobicContact CE1-SD 3.51Å; F150-M155 VanDerWaalsContact CE1-SD 3.51Å; F150-M155 HydrophobicContact CE2-CG 3.67Å; F150-M155 HydrophobicContact CE2-SD 4.32Å; F150-M155 HydrophobicContact CG-CE 3.91Å; F150-M155 HydrophobicContact CG-CG 3.92Å; F150-M155 HydrophobicContact CG-SD 4.14Å; F150-M155 HydrophobicContact CZ-CG 3.79Å; F150-M155 HydrophobicContact CZ-SD 3.86Å; F150-C173 HydrophobicContact CZ-CB 4.36Å; F150-H181 AromaticContact CE1-CD2 3.81Å; F150-Y183 HydrophobicContact CE1-CE2 4.16Å; F150-Y183 WeakPolarHBondContact CE1-OH 3.46Å; F150-Y183 AromaticContact CZ-CE2 3.85Å; F150-Y183 HydrophobicContact CZ-CE2 3.85Å; F150-Y183 AromaticContact CZ-CZ 3.91Å; F150-Y183 WeakPolarHBondContact CZ-OH 3.17Å
151G92.7Very high94.5Very high65 Ų6543.2 Ų43.267%0.6728%0.277SS*.THydrogen-bonded Turntrans65.5-112.1179.200000110.9S130S130-G151 VanDerWaalsContact CB-O 3.28Å; S130-G151 WeakPolarHBondContact CB-O 3.33Å
152S90.6Very high95.1Very high106 Ų10642 Ų4274%0.74126%0.263SS*.THydrogen-bonded Turntrans-98.3-0.717561.30000113.9F150F150-S152 PolarHBondContact O-N 2.93Å; F150-S152 VanDerWaalsContact O-N 3.13Å
153G92.3Very high95.2Very high12 Ų1240.8 Ų40.812%0.12425%0.252CS..  trans-81.2155.2179.100000112.3S130 F150 D176S130-G153 WeakPolarHBondContact CA-O 3.33Å; S130-G153 WeakPolarHBondContact CB-O 3.26Å; S130-G153 PolarHBondContact OG-O 3.3Å; F150-G153 PolarHBondContact O-N 2.96Å; G153-D176 VanDerWaalsContact CA-OD1 3.31Å; G153-D176 WeakPolarHBondContact CA-OD1 3.48Å
154F93.7Very high94.8Very high84 Ų8435.3 Ų35.337%0.36823%0.228SC..  trans-118120.1179.9-60.6-77000109.7S128 M156 G175 D176S128-F154 WeakPolarHBondContact O-CE1 3.27Å; F154-M156 HydrophobicContact CB-CE 3.8Å; F154-M156 PolarHBondContact O-N 2.84Å; F154-G175 WeakPolarHBondContact O-CA 3.34Å; F154-D176 PolarHBondContact N-OD1 2.78Å; F154-D176 PolarHBondContact O-N 3.11Å; F154-D176 VanDerWaalsContact O-N 3.11Å
155M96.8Very high94.2Very high6 Ų636 Ų363%0.0325%0.245CC..EExtended strand (participates in β ladder)trans-80.6118.6169.9-60.5-58.197.300108.2C109 A126 V132 F150 C173 G174C109-M155 PolarHBondContact SG-O 2.82Å; A126-M155 HydrophobicContact CB-CB 4.11Å; V132-M155 HydrophobicContact CG2-CB 3.89Å; V132-M155 HydrophobicContact CG2-CG 3.72Å; F150-M155 HydrophobicContact CB-CE 4.23Å; F150-M155 HydrophobicContact CD1-CE 3.56Å; F150-M155 HydrophobicContact CD1-CG 4.05Å; F150-M155 HydrophobicContact CD1-SD 3.68Å; F150-M155 HydrophobicContact CD2-CG 3.72Å; F150-M155 HydrophobicContact CD2-SD 4.44Å; F150-M155 HydrophobicContact CE1-CE 4.04Å; F150-M155 HydrophobicContact CE1-CG 3.98Å; F150-M155 HydrophobicContact CE1-SD 3.51Å; F150-M155 VanDerWaalsContact CE1-SD 3.51Å; F150-M155 HydrophobicContact CE2-CG 3.67Å; F150-M155 HydrophobicContact CE2-SD 4.32Å; F150-M155 HydrophobicContact CG-CE 3.91Å; F150-M155 HydrophobicContact CG-CG 3.92Å; F150-M155 HydrophobicContact CG-SD 4.14Å; F150-M155 HydrophobicContact CZ-CG 3.79Å; F150-M155 HydrophobicContact CZ-SD 3.86Å; M155-C173 HydrophobicContact CG-CB 4.18Å; M155-C173 HydrophobicContact SD-CB 3.7Å; M155-G174 CarbonylContact C-O 3.57Å; M155-G174 WeakPolarHBondContact CA-O 3.38Å
156M96.4Very high93.7Very high35 Ų3534.3 Ų34.317%0.17224%0.239CC..EExtended strand (participates in β ladder)trans-82.7-32.9-178.2-62.1-63.816400111.1F154 G174 D176 W202 V203F154-M156 HydrophobicContact CB-CE 3.8Å; F154-M156 PolarHBondContact O-N 2.84Å; M156-G174 PolarHBondContact N-O 2.83Å; M156-D176 HydrophobicContact CE-CB 4.08Å; M156-W202 HydrophobicContact CE-CD2 4.29Å; M156-W202 HydrophobicContact CE-CE3 3.71Å; M156-W202 HydrophobicContact CE-CH2 4.49Å; M156-W202 HydrophobicContact CE-CZ3 3.83Å; M156-V203 WeakPolarHBondContact CB-O 3.33Å
157D97.9Very high93.2Very high17 Ų1740 Ų409%0.09126%0.259CS..EExtended strand (participates in β ladder)trans-150.4155.5-177.8-16230.2000113.1N20 G174 G205 V206N20-D157 PolarHBondContact ND2-OD1 3Å; D157-G174 PolarHBondContact N-O 3.23Å; D157-G174 PolarHBondContact O-N 2.83Å; D157-G205 VanDerWaalsContact OD2-CA 3.26Å; D157-G205 WeakPolarHBondContact OD2-CA 3.36Å; D157-V206 HydrophobicContact CB-CG2 4.16Å; D157-V206 PolarHBondContact OD2-N 2.74Å
158V98.4Very high92.9Very high4 Ų438.1 Ų38.12%0.02425%0.248CC..EExtended strand (participates in β ladder)trans-139.7142.3-178.8-70.50000110.8A110 D112 A124 A126 V132 L171 A172 C173A110-V158 HydrophobicContact CB-CG2 4.12Å; D112-V158 HydrophobicContact CB-CG2 4.5Å; A124-V158 HydrophobicContact CB-CG2 4.28Å; A126-V158 HydrophobicContact CB-CG1 3.93Å; V132-V158 HydrophobicContact CG1-CG1 4.14Å; V132-V158 HydrophobicContact CG2-CG1 4.04Å; V158-L171 HydrophobicContact CB-CD1 4.08Å; V158-L171 HydrophobicContact CG1-CD1 4.43Å; V158-A172 WeakPolarHBondContact CA-O 3.46Å; V158-C173 HydrophobicContact CG1-CB 4.49Å
159S98.3Very high92.8Very high5 Ų537.9 Ų37.94%0.03525%0.246CC..EExtended strand (participates in β ladder)trans-141.9134.1173-178.80000112.4D112 L171 A172 V206 W208D112-S159 VanDerWaalsContact OD2-CA 3.24Å; D112-S159 WeakPolarHBondContact OD2-CA 3.34Å; D112-S159 PolarHBondContact OD2-OG 3.02Å; S159-L171 CarbonylContact O-C 3.52Å; S159-L171 WeakPolarHBondContact O-CA 3.05Å; S159-A172 PolarHBondContact N-O 3.39Å; S159-A172 PolarHBondContact O-N 2.98Å; S159-V206 WeakPolarHBondContact CB-O 3.22Å; S159-W208 PolarHBondContact O-NE1 2.86Å; S159-W208 VanDerWaalsContact OG-CD1 3.22Å; S159-W208 PolarHBondContact OG-N 3Å
160L97.4Very high92.8Very high5 Ų534.3 Ų34.33%0.02622%0.217CC..EExtended strand (participates in β ladder)trans-104138.4-179.3-75.3171.2000110.7D112 V114 L122 A124 V170 L171D112-L160 PolarHBondContact OD2-N 2.81Å; V114-L160 HydrophobicContact CG1-CB 4.36Å; V114-L160 HydrophobicContact CG1-CD1 4.46Å; L122-L160 HydrophobicContact CD2-CD1 4.31Å; L122-L160 HydrophobicContact CD2-CD2 4.12Å; L122-L160 HydrophobicContact CG-CD1 4.13Å; A124-L160 HydrophobicContact CB-CD1 3.72Å; A124-L160 HydrophobicContact CB-CD2 4.4Å; A124-L160 HydrophobicContact CB-CG 3.97Å; L160-V170 WeakPolarHBondContact CA-O 3.42Å; L160-L171 HydrophobicContact CD2-CB 3.91Å; L160-L171 HydrophobicContact CD2-CD1 3.78Å; L160-L171 HydrophobicContact CD2-CG 4.42Å; L160-L171 HydrophobicContact CG-CD1 4.08Å
161A95.1Very high93Very high12 Ų1232.8 Ų32.810%0.09921%0.21CC..EExtended strand (participates in β ladder)trans-144.2173.6168.800000110.4P169 V170 W208 L215A161-P169 WeakPolarHBondContact O-CA 3.23Å; A161-V170 HydrophobicContact CB-CG1 3.93Å; A161-V170 PolarHBondContact N-O 3.4Å; A161-V170 PolarHBondContact O-N 3.49Å; A161-W208 HydrophobicContact CB-CB 3.8Å; A161-W208 HydrophobicContact CB-CD2 4.17Å; A161-W208 HydrophobicContact CB-CG 3.6Å; A161-L215 HydrophobicContact CB-CD1 4.11Å; A161-L215 HydrophobicContact CB-CD2 4.29Å
162L92.6Very high93.2Very high29 Ų2929.7 Ų29.715%0.15218%0.178CC..EExtended strand (participates in β ladder)trans-107.3128.3171.4-57.2-179.7000108.8V114 L116 P169V114-L162 HydrophobicContact CG2-CG 4.35Å; L116-L162 HydrophobicContact CD2-CD2 3.94Å; L162-P169 HydrophobicContact CD2-CB 4.34Å; L162-P169 HydrophobicContact CD2-CG 3.94Å
163L92.1Very high93.6Very high1 Ų124.7 Ų24.71%0.00514%0.143CC..  trans-58139.9177.2-73174.5000110.9R167 V168 V170 V184 L215 L231 F254 V256 F261L163-R167 VanDerWaalsContact O-CA 3.24Å; L163-R167 WeakPolarHBondContact O-CA 3.37Å; L163-R167 PolarHBondContact O-N 3.49Å; L163-V168 WeakPolarHBondContact CB-O 3.2Å; L163-V168 HydrophobicContact CD1-CB 4.24Å; L163-V168 WeakPolarHBondContact CG-O 3.28Å; L163-V168 PolarHBondContact N-O 2.84Å; L163-V170 HydrophobicContact CD2-CB 4.02Å; L163-V170 HydrophobicContact CD2-CG1 3.96Å; L163-V170 HydrophobicContact CD2-CG2 4.44Å; L163-V170 HydrophobicContact CG-CB 4.04Å; L163-V170 HydrophobicContact CG-CG1 4.14Å; L163-V184 HydrophobicContact CD1-CG1 3.84Å; L163-V184 HydrophobicContact CD1-CG2 4.15Å; L163-L215 HydrophobicContact CD2-CD1 4.34Å; L163-L231 HydrophobicContact CD2-CD1 4.12Å; L163-L231 HydrophobicContact CD2-CD2 3.76Å; L163-F254 HydrophobicContact CD1-CE2 4.48Å; L163-F254 HydrophobicContact CD2-CZ 4.44Å; L163-V256 HydrophobicContact CD1-CB 4.36Å; L163-V256 HydrophobicContact CD1-CG1 4.18Å; L163-V256 HydrophobicContact CD1-CG2 3.9Å; L163-F261 HydrophobicContact CB-CE1 4.33Å; L163-F261 HydrophobicContact CB-CZ 4.31Å; L163-F261 HydrophobicContact CD1-CE2 4.44Å; L163-F261 HydrophobicContact CD1-CZ 4.49Å; L163-F261 HydrophobicContact CD2-CD1 4.4Å; L163-F261 HydrophobicContact CD2-CE1 4.42Å
164P85.1Confident93.9Very high15 Ų1524.1 Ų24.110%0.09714%0.137CC..THydrogen-bonded Turntrans-64.9144.6179.724.3-27.8000110.5S166 G213 F261P164-S166 VanDerWaalsContact C-N 3.3Å; P164-S166 PolarHBondContact O-N 2.79Å; P164-G213 WeakPolarHBondContact CB-O 3.4Å; P164-G213 WeakPolarHBondContact CG-O 3.23Å; P164-F261 HydrophobicContact CG-CE1 4.12Å
165G81.8Confident94Very high72 Ų7220.1 Ų20.174%0.74212%0.12SC*.THydrogen-bonded Turntrans76.8-72.7-174.400000112.9R167G165-R167 VanDerWaalsContact C-N 3.32Å; G165-R167 PolarHBondContact O-N 2.8Å
166S83.2Confident94Very high38 Ų3821.7 Ų21.727%0.26613%0.128SC..THydrogen-bonded Turntrans-70-22.5-173.567.70000115.1P164 V168 E259P164-S166 VanDerWaalsContact C-N 3.3Å; P164-S166 PolarHBondContact O-N 2.79Å; S166-V168 PolarHBondContact O-N 3.39Å; S166-V168 VanDerWaalsContact O-N 3.14Å; S166-V168 PolarHBondContact OG-N 3.45Å; S166-E259 WeakPolarHBondContact CB-OE2 3.39Å
167R86.5Confident93.9Very high150 Ų15022.9 Ų22.957%0.56614%0.135SC*.  trans55.221.7-173.1-56-171.870.7160.82.1114.4L163 G165L163-R167 VanDerWaalsContact O-CA 3.24Å; L163-R167 WeakPolarHBondContact O-CA 3.37Å; L163-R167 PolarHBondContact O-N 3.49Å; G165-R167 VanDerWaalsContact C-N 3.32Å; G165-R167 PolarHBondContact O-N 2.8Å
168V92.4Very high93.9Very high24 Ų2423.3 Ų23.315%0.14514%0.14CC..  trans-72.5132.9175.2174.90000109.2L163 S166 V170 V184 Q185 V256L163-V168 WeakPolarHBondContact CB-O 3.2Å; L163-V168 HydrophobicContact CD1-CB 4.24Å; L163-V168 WeakPolarHBondContact CG-O 3.28Å; L163-V168 PolarHBondContact N-O 2.84Å; S166-V168 PolarHBondContact O-N 3.39Å; S166-V168 VanDerWaalsContact O-N 3.14Å; S166-V168 PolarHBondContact OG-N 3.45Å; V168-V170 PolarHBondContact O-N 2.83Å; V168-V184 HydrophobicContact CG1-CG1 3.59Å; V168-Q185 HydrophobicContact CG1-CB 4.24Å; V168-Q185 WeakPolarHBondContact CG1-O 3.22Å; V168-V256 HydrophobicContact CB-CG1 4.16Å; V168-V256 HydrophobicContact CG1-CG1 4.18Å; V168-V256 HydrophobicContact CG2-CG1 4.01Å
169P94.5Very high93.8Very high8 Ų828.9 Ų28.95%0.05216%0.16CC..EExtended strand (participates in β ladder)trans-59.8133.6177.3-27.636.6000113.5L116 L122 A161 L162 Q185 F190L116-P169 HydrophobicContact CD2-CG 4.14Å; L122-P169 HydrophobicContact CD2-CB 3.74Å; L122-P169 HydrophobicContact CD2-CG 3.98Å; A161-P169 WeakPolarHBondContact O-CA 3.23Å; L162-P169 HydrophobicContact CD2-CB 4.34Å; L162-P169 HydrophobicContact CD2-CG 3.94Å; P169-Q185 HydrophobicContact CB-CB 4.4Å; P169-Q185 PolarHBondContact O-N 3.18Å; P169-F190 HydrophobicContact CB-CE1 4.14Å; P169-F190 HydrophobicContact CB-CZ 3.77Å
170V96.3Very high93.8Very high0 Ų028.7 Ų28.70%016%0.159CC..EExtended strand (participates in β ladder)trans-120.1137.117159.70000109.3L160 A161 L163 V168 Y183 V184 W208 L215L160-V170 WeakPolarHBondContact CA-O 3.42Å; A161-V170 HydrophobicContact CB-CG1 3.93Å; A161-V170 PolarHBondContact N-O 3.4Å; A161-V170 PolarHBondContact O-N 3.49Å; L163-V170 HydrophobicContact CD2-CB 4.02Å; L163-V170 HydrophobicContact CD2-CG1 3.96Å; L163-V170 HydrophobicContact CD2-CG2 4.44Å; L163-V170 HydrophobicContact CG-CB 4.04Å; L163-V170 HydrophobicContact CG-CG1 4.14Å; V168-V170 PolarHBondContact O-N 2.83Å; V170-Y183 CarbonylContact C-O 3.53Å; V170-Y183 WeakPolarHBondContact CA-O 3.45Å; V170-V184 HydrophobicContact CB-CG2 4.2Å; V170-V184 HydrophobicContact CG2-CG2 3.94Å; V170-W208 HydrophobicContact CG1-CZ2 4.42Å; V170-W208 HydrophobicContact CG2-CZ2 4.08Å; V170-L215 HydrophobicContact CG1-CD1 3.96Å
171L98.3Very high93.8Very high1 Ų128.8 Ų28.81%0.00516%0.159CC..EExtended strand (participates in β ladder)trans-118.9126.4179.4172.171000108.9A124 V132 L134 V158 S159 L160 L182 Y183 F190A124-L171 HydrophobicContact CB-CD1 3.92Å; V132-L171 HydrophobicContact CG1-CD2 4.18Å; L134-L171 HydrophobicContact CD1-CD2 4.22Å; L134-L171 HydrophobicContact CD2-CD2 4.47Å; V158-L171 HydrophobicContact CB-CD1 4.08Å; V158-L171 HydrophobicContact CG1-CD1 4.43Å; S159-L171 CarbonylContact O-C 3.52Å; S159-L171 WeakPolarHBondContact O-CA 3.05Å; L160-L171 HydrophobicContact CD2-CB 3.91Å; L160-L171 HydrophobicContact CD2-CD1 3.78Å; L160-L171 HydrophobicContact CD2-CG 4.42Å; L160-L171 HydrophobicContact CG-CD1 4.08Å; L171-L182 WeakPolarHBondContact O-CA 3.48Å; L171-Y183 PolarHBondContact N-O 3.44Å; L171-Y183 PolarHBondContact O-N 2.79Å; L171-F190 HydrophobicContact CB-CD1 4.05Å; L171-F190 HydrophobicContact CB-CE1 3.96Å
172A98.5Very high94Very high0 Ų028.2 Ų28.20%015%0.154CC..EExtended strand (participates in β ladder)trans-96.6138.8165.200000109.6V158 S159 V180 H181 L182 V206 W208 L217V158-A172 WeakPolarHBondContact CA-O 3.46Å; S159-A172 PolarHBondContact N-O 3.39Å; S159-A172 PolarHBondContact O-N 2.98Å; A172-V180 HydrophobicContact CB-CG1 4.38Å; A172-H181 WeakPolarHBondContact CA-O 3.44Å; A172-L182 HydrophobicContact CB-CD2 3.83Å; A172-V206 HydrophobicContact CB-CB 4.38Å; A172-V206 HydrophobicContact CB-CG2 4.28Å; A172-W208 HydrophobicContact CB-CZ2 3.9Å; A172-L217 HydrophobicContact CB-CD1 3.92Å; A172-L217 HydrophobicContact CB-CD2 4.21Å
173C98.4Very high94.2Very high1 Ų127.6 Ų27.61%0.00715%0.15CC..EExtended strand (participates in β ladder)trans-128.4122172.2-52.90000109.4F150 M155 V158 V180 H181F150-C173 HydrophobicContact CZ-CB 4.36Å; M155-C173 HydrophobicContact CG-CB 4.18Å; M155-C173 HydrophobicContact SD-CB 3.7Å; V158-C173 HydrophobicContact CG1-CB 4.49Å; C173-V180 WeakPolarHBondContact O-CA 3.24Å; C173-H181 PolarHBondContact N-O 2.81Å; C173-H181 PolarHBondContact O-N 3.22Å
174G97.7Very high94.4Very high0 Ų027.6 Ų27.60%015%0.15CC..EExtended strand (participates in β ladder)trans-99.6134.3170.600000110.4M155 M156 D157M155-G174 CarbonylContact C-O 3.57Å; M155-G174 WeakPolarHBondContact CA-O 3.38Å; M156-G174 PolarHBondContact N-O 2.83Å; D157-G174 PolarHBondContact N-O 3.23Å; D157-G174 PolarHBondContact O-N 2.83Å
175G95.7Very high94.8Very high0 Ų029.4 Ų29.40%016%0.157CC..EExtended strand (participates in β ladder)trans-140.2-172-174.400000115.6F154 D177 V203F154-G175 WeakPolarHBondContact O-CA 3.34Å; G175-D177 VanDerWaalsContact C-N 3.26Å; G175-D177 PolarHBondContact O-N 3.02Å; G175-V203 PolarHBondContact O-N 2.96Å
176D96.4Very high95.2Very high38 Ų3827.7 Ų27.720%0.20313%0.131CC..THydrogen-bonded Turntrans-78.3-1-179.367.4-32.1000114.8G153 F154 M156 W202G153-D176 VanDerWaalsContact CA-OD1 3.31Å; G153-D176 WeakPolarHBondContact CA-OD1 3.48Å; F154-D176 PolarHBondContact N-OD1 2.78Å; F154-D176 PolarHBondContact O-N 3.11Å; F154-D176 VanDerWaalsContact O-N 3.11Å; M156-D176 HydrophobicContact CE-CB 4.08Å; D176-W202 VanDerWaalsContact CA-CD1 3.45Å; D176-W202 HydrophobicContact CB-CD2 4Å; D176-W202 HydrophobicContact CB-CG 4.02Å; D176-W202 HydrophobicContact CB-CZ2 4.3Å; D176-W202 PolarHBondContact O-NE1 3.31Å
177D96.1Very high95.4Very high61 Ų6132 Ų3233%0.32616%0.161SC..THydrogen-bonded Turntrans-95.512.7179.578.9-24000113.9G175 R179 H181G175-D177 VanDerWaalsContact C-N 3.26Å; G175-D177 PolarHBondContact O-N 3.02Å; D177-R179 WeakPolarHBondContact O-CG 3.28Å; D177-R179 PolarHBondContact O-N 2.8Å; D177-R179 WeakPolarHBondContact OD1-CB 3.47Å; D177-R179 PolarHBondContact OD1-N 3.31Å; D177-R179 VanDerWaalsContact OD1-N 3.12Å; D177-R179 WeakPolarHBondContact OD2-CD 3.22Å; D177-H181 IonicContact OD1-NE2 2.88Å; D177-H181 IonicContact OD2-CE1 2.71Å; D177-H181 PolarHBondContact OD2-CE1 3.14Å; D177-H181 IonicContact OD2-NE2 3.41Å; D177-H181 PolarHBondContact OD2-NE2 3.43Å
178S96.8Very high95.4Very high26 Ų2627.2 Ų27.218%0.18216%0.158CC..SBendtrans60.823.2-177.8-41.90000114H199 D201S178-H199 WeakPolarHBondContact CB-O 3.45Å; S178-H199 WeakPolarHBondContact O-CB 3.12Å; S178-D201 WeakPolarHBondContact CA-O 3.49Å; S178-D201 WeakPolarHBondContact CB-O 3.46Å; S178-D201 VanDerWaalsContact OG-CA 3.32Å; S178-D201 WeakPolarHBondContact OG-CA 3.41Å; S178-D201 PolarHBondContact OG-N 3.49Å; S178-D201 PolarHBondContact OG-O 2.83Å
179R96.5Very high95.4Very high121 Ų12130.2 Ų30.246%0.45717%0.171SC..EExtended strand (participates in β ladder)trans-125.5160-179-61170.6-177.5-173.5-0.6111.5D177 T195 T197D177-R179 WeakPolarHBondContact O-CG 3.28Å; D177-R179 PolarHBondContact O-N 2.8Å; D177-R179 WeakPolarHBondContact OD1-CB 3.47Å; D177-R179 PolarHBondContact OD1-N 3.31Å; D177-R179 VanDerWaalsContact OD1-N 3.12Å; D177-R179 WeakPolarHBondContact OD2-CD 3.22Å; R179-T195 HydrophobicContact CB-CG2 3.94Å; R179-T195 HydrophobicContact CG-CG2 4.18Å; R179-T197 HydrophobicContact CG-CG2 4.38Å
180V98.1Very high95.5Very high0 Ų030.2 Ų30.20%017%0.17CC..EExtended strand (participates in β ladder)trans-111.3120.6168.6-176.60000108.4A172 C173 L182 T195 L196 V203 V206 L217A172-V180 HydrophobicContact CB-CG1 4.38Å; C173-V180 WeakPolarHBondContact O-CA 3.24Å; V180-L182 HydrophobicContact CG1-CD2 4.22Å; V180-T195 CarbonylContact O-C 3.59Å; V180-T195 WeakPolarHBondContact O-CA 3.41Å; V180-L196 HydrophobicContact CB-CB 4.2Å; V180-L196 HydrophobicContact CB-CD1 4.38Å; V180-L196 HydrophobicContact CG1-CD1 4.45Å; V180-L196 PolarHBondContact N-O 2.81Å; V180-L196 VanDerWaalsContact N-O 3.15Å; V180-L196 PolarHBondContact O-N 3.18Å; V180-V203 HydrophobicContact CG2-CG1 4.08Å; V180-V203 HydrophobicContact CG2-CG2 4.24Å; V180-V206 HydrophobicContact CG1-CG1 4.1Å; V180-V206 HydrophobicContact CG2-CG1 4.15Å; V180-L217 HydrophobicContact CG1-CD2 3.97Å
181H98Very high95.5Very high8 Ų834.6 Ų34.64%0.03719%0.19CC..EExtended strand (participates in β ladder)trans-97.2130.8177.6-58.5-61.5000110.6F150 A172 C173 D177 Y183 T195F150-H181 AromaticContact CE1-CD2 3.81Å; A172-H181 WeakPolarHBondContact CA-O 3.44Å; C173-H181 PolarHBondContact N-O 2.81Å; C173-H181 PolarHBondContact O-N 3.22Å; D177-H181 IonicContact OD1-NE2 2.88Å; D177-H181 IonicContact OD2-CE1 2.71Å; D177-H181 PolarHBondContact OD2-CE1 3.14Å; D177-H181 IonicContact OD2-NE2 3.41Å; D177-H181 PolarHBondContact OD2-NE2 3.43Å; H181-Y183 HydrophobicContact CB-CD2 4.32Å; H181-Y183 HydrophobicContact CB-CE2 3.66Å; H181-T195 PolarHBondContact ND1-OG1 3.03Å; H181-T195 VanDerWaalsContact ND1-OG1 3.16Å
182L98.2Very high95.4Very high0 Ų041.9 Ų41.90%022%0.217CC..EExtended strand (participates in β ladder)trans-106.1128.7175.4-57.1-172.2000110.2L171 A172 V180 R192 V193 L194 L196 W208 L217 V263L171-L182 WeakPolarHBondContact O-CA 3.48Å; A172-L182 HydrophobicContact CB-CD2 3.83Å; V180-L182 HydrophobicContact CG1-CD2 4.22Å; L182-R192 CarbonylContact O-C 3.58Å; L182-R192 WeakPolarHBondContact O-CA 3.1Å; L182-V193 HydrophobicContact CB-CG2 4.05Å; L182-V193 WeakPolarHBondContact O-CG2 3.5Å; L182-V193 PolarHBondContact O-N 3Å; L182-L194 HydrophobicContact CB-CB 4.19Å; L182-L194 HydrophobicContact CD1-CB 4.27Å; L182-L194 HydrophobicContact CD1-CD1 4.34Å; L182-L194 HydrophobicContact CG-CB 4.42Å; L182-L194 PolarHBondContact N-O 3.03Å; L182-L194 PolarHBondContact O-N 2.92Å; L182-L196 HydrophobicContact CD1-CD1 4.19Å; L182-L196 HydrophobicContact CD1-CD2 4.45Å; L182-L196 HydrophobicContact CD1-CG 4.41Å; L182-L196 HydrophobicContact CG-CD1 4.37Å; L182-L196 HydrophobicContact CG-CG 4.44Å; L182-W208 HydrophobicContact CD1-CH2 4.41Å; L182-W208 HydrophobicContact CD2-CH2 4.17Å; L182-W208 HydrophobicContact CD2-CZ2 3.84Å; L182-L217 HydrophobicContact CD2-CD2 3.98Å; L182-V263 HydrophobicContact CD1-CG2 4.19Å
183Y97.9Very high95.3Very high16 Ų1643.6 Ų43.66%0.06323%0.228CC..EExtended strand (participates in β ladder)trans-118.8141.5175.1-66.6-103.8000109.9V148 F150 V170 L171 H181 Q191 R192V148-Y183 HydrophobicContact CG1-CE1 3.74Å; F150-Y183 HydrophobicContact CE1-CE2 4.16Å; F150-Y183 WeakPolarHBondContact CE1-OH 3.46Å; F150-Y183 AromaticContact CZ-CE2 3.85Å; F150-Y183 HydrophobicContact CZ-CE2 3.85Å; F150-Y183 AromaticContact CZ-CZ 3.91Å; F150-Y183 WeakPolarHBondContact CZ-OH 3.17Å; V170-Y183 CarbonylContact C-O 3.53Å; V170-Y183 WeakPolarHBondContact CA-O 3.45Å; L171-Y183 PolarHBondContact N-O 3.44Å; L171-Y183 PolarHBondContact O-N 2.79Å; H181-Y183 HydrophobicContact CB-CD2 4.32Å; H181-Y183 HydrophobicContact CB-CE2 3.66Å; Y183-Q191 CarbonylContact C-O 3.59Å; Y183-Q191 VanDerWaalsContact CA-O 3.24Å; Y183-Q191 WeakPolarHBondContact CA-O 3.24Å; Y183-R192 HydrophobicContact CD1-CB 3.84Å; Y183-R192 VanDerWaalsContact CD1-N 3.29Å; Y183-R192 HydrophobicContact CE1-CB 3.51Å; Y183-R192 HydrophobicContact CE1-CG 4.22Å; Y183-R192 HydrophobicContact CE2-CB 4.47Å; Y183-R192 HydrophobicContact CE2-CG 4.31Å; Y183-R192 HydrophobicContact CG-CB 4.42Å
184V96Very high95.2Very high0 Ų044.7 Ų44.70%023%0.234CC..EExtended strand (participates in β ladder)trans-126.3142.3175.7176.40000109.1L163 V168 V170 L186 F190 Q191 V193 F254 V256L163-V184 HydrophobicContact CD1-CG1 3.84Å; L163-V184 HydrophobicContact CD1-CG2 4.15Å; V168-V184 HydrophobicContact CG1-CG1 3.59Å; V170-V184 HydrophobicContact CB-CG2 4.2Å; V170-V184 HydrophobicContact CG2-CG2 3.94Å; V184-L186 HydrophobicContact CG1-CD2 4.27Å; V184-L186 HydrophobicContact CG1-CG 4.25Å; V184-L186 PolarHBondContact O-N 2.83Å; V184-L186 VanDerWaalsContact O-N 3.17Å; V184-F190 WeakPolarHBondContact O-CA 3.43Å; V184-Q191 PolarHBondContact N-O 3.11Å; V184-Q191 PolarHBondContact O-N 2.96Å; V184-V193 HydrophobicContact CB-CG1 3.93Å; V184-V193 HydrophobicContact CB-CG2 4.5Å; V184-V193 HydrophobicContact CG2-CG1 3.99Å; V184-V193 HydrophobicContact CG2-CG2 3.71Å; V184-F254 HydrophobicContact CG2-CE2 3.88Å; V184-F254 HydrophobicContact CG2-CZ 4.47Å; V184-V256 HydrophobicContact CG1-CG1 4.16Å; V184-V256 HydrophobicContact CG1-CG2 3.85Å
185Q94Very high95.1Very high53 Ų5346.8 Ų46.825%0.24825%0.246CC..EExtended strand (participates in β ladder)trans-73.5105.2176.3-165.2-179.923.800111V168 P169 Q189 F190V168-Q185 HydrophobicContact CG1-CB 4.24Å; V168-Q185 WeakPolarHBondContact CG1-O 3.22Å; P169-Q185 HydrophobicContact CB-CB 4.4Å; P169-Q185 PolarHBondContact O-N 3.18Å; Q185-Q189 CarbonylContact C-O 3.55Å; Q185-Q189 WeakPolarHBondContact CA-O 3.31Å; Q185-F190 HydrophobicContact CB-CD1 4.49Å; Q185-F190 HydrophobicContact CB-CD2 4.33Å; Q185-F190 HydrophobicContact CB-CE1 4.21Å; Q185-F190 HydrophobicContact CB-CE2 4.04Å; Q185-F190 HydrophobicContact CB-CZ 3.97Å; Q185-F190 HydrophobicContact CG-CD2 4.32Å; Q185-F190 HydrophobicContact CG-CE2 4.1Å; Q185-F190 HydrophobicContact CG-CZ 4.5Å
186L90.7Very high95.2Very high37 Ų3747 Ų4719%0.19425%0.247CC..EExtended strand (participates in β ladder)trans-122127178.8-65.2175.1000109.6V184 G188 Q189 Q191 V193 V256V184-L186 HydrophobicContact CG1-CD2 4.27Å; V184-L186 HydrophobicContact CG1-CG 4.25Å; V184-L186 PolarHBondContact O-N 2.83Å; V184-L186 VanDerWaalsContact O-N 3.17Å; L186-G188 PolarHBondContact O-N 2.9Å; L186-Q189 PolarHBondContact N-O 2.95Å; L186-Q189 PolarHBondContact O-N 3.38Å; L186-Q189 VanDerWaalsContact O-N 3.17Å; L186-Q191 PolarHBondContact O-NE2 3.35Å; L186-Q191 VanDerWaalsContact O-NE2 3.14Å; L186-V193 HydrophobicContact CD1-CG1 4.41Å; L186-V256 HydrophobicContact CD2-CB 4.42Å; L186-V256 HydrophobicContact CD2-CG1 3.9Å; L186-V256 HydrophobicContact CD2-CG2 4.41Å
187S86.9Confident95.2Very high129 Ų12949.1 Ų49.190%0.90226%0.262SS*.THydrogen-bonded Turntrans53.737.8-177.9-52.30000113.4Q189S187-Q189 VanDerWaalsContact C-N 3.34Å; S187-Q189 PolarHBondContact O-N 2.65Å
188G85.3Confident95.1Very high48 Ų4848 Ų4850%0.49526%0.264SS..THydrogen-bonded Turntrans81.12.7178.600000115.7L186L186-G188 PolarHBondContact O-N 2.9Å
189Q93.3Very high95.1Very high88 Ų8847.4 Ų47.441%0.41126%0.259SS..EExtended strand (participates in β ladder)trans-129.7141.8178.2-66-72.8-49.200110.8Q185 L186 S187 Q191Q185-Q189 CarbonylContact C-O 3.55Å; Q185-Q189 WeakPolarHBondContact CA-O 3.31Å; L186-Q189 PolarHBondContact N-O 2.95Å; L186-Q189 PolarHBondContact O-N 3.38Å; L186-Q189 VanDerWaalsContact O-N 3.17Å; S187-Q189 VanDerWaalsContact C-N 3.34Å; S187-Q189 PolarHBondContact O-N 2.65Å; Q189-Q191 PolarHBondContact O-N 2.8Å
190F96Very high95.2Very high7 Ų749.5 Ų49.53%0.03127%0.274CS..EExtended strand (participates in β ladder)trans-70.4118.5169.5-78-95.4000110.3L122 L134 Q146 P169 L171 V184 Q185L122-F190 HydrophobicContact CD1-CE2 4.37Å; L122-F190 HydrophobicContact CD2-CE2 4.39Å; L122-F190 HydrophobicContact CD2-CZ 3.84Å; L134-F190 HydrophobicContact CD1-CD2 4.41Å; L134-F190 HydrophobicContact CD1-CE2 4.22Å; L134-F190 HydrophobicContact CD1-CZ 4.44Å; L134-F190 HydrophobicContact CG-CD2 3.8Å; L134-F190 HydrophobicContact CG-CE2 3.98Å; L134-F190 HydrophobicContact CG-CG 4.34Å; Q146-F190 PolarHBondContact NE2-O 2.85Å; P169-F190 HydrophobicContact CB-CE1 4.14Å; P169-F190 HydrophobicContact CB-CZ 3.77Å; L171-F190 HydrophobicContact CB-CD1 4.05Å; L171-F190 HydrophobicContact CB-CE1 3.96Å; V184-F190 WeakPolarHBondContact O-CA 3.43Å; Q185-F190 HydrophobicContact CB-CD1 4.49Å; Q185-F190 HydrophobicContact CB-CD2 4.33Å; Q185-F190 HydrophobicContact CB-CE1 4.21Å; Q185-F190 HydrophobicContact CB-CE2 4.04Å; Q185-F190 HydrophobicContact CB-CZ 3.97Å; Q185-F190 HydrophobicContact CG-CD2 4.32Å; Q185-F190 HydrophobicContact CG-CE2 4.1Å; Q185-F190 HydrophobicContact CG-CZ 4.5Å
191Q95.8Very high95.2Very high93 Ų9352.1 Ų52.144%0.43529%0.288SS..EExtended strand (participates in β ladder)trans-118.3137.6178.8-60.1-177.942.500109.4Y183 V184 L186 Q189 V193Y183-Q191 CarbonylContact C-O 3.59Å; Y183-Q191 VanDerWaalsContact CA-O 3.24Å; Y183-Q191 WeakPolarHBondContact CA-O 3.24Å; V184-Q191 PolarHBondContact N-O 3.11Å; V184-Q191 PolarHBondContact O-N 2.96Å; L186-Q191 PolarHBondContact O-NE2 3.35Å; L186-Q191 VanDerWaalsContact O-NE2 3.14Å; Q189-Q191 PolarHBondContact O-N 2.8Å; Q191-V193 PolarHBondContact O-N 3.16Å
192R96.4Very high95.2Very high153 Ų15356.5 Ų56.558%0.57730%0.304SS*.EExtended strand (participates in β ladder)trans-68.8115.8178.9-168.7173.362.8-167.4-2.4109.3L182 Y183L182-R192 CarbonylContact O-C 3.58Å; L182-R192 WeakPolarHBondContact O-CA 3.1Å; Y183-R192 HydrophobicContact CD1-CB 3.84Å; Y183-R192 VanDerWaalsContact CD1-N 3.29Å; Y183-R192 HydrophobicContact CE1-CB 3.51Å; Y183-R192 HydrophobicContact CE1-CG 4.22Å; Y183-R192 HydrophobicContact CE2-CB 4.47Å; Y183-R192 HydrophobicContact CE2-CG 4.31Å; Y183-R192 HydrophobicContact CG-CB 4.42Å
193V96.6Very high95.2Very high36 Ų3656.5 Ų56.522%0.21830%0.304CS..EExtended strand (participates in β ladder)trans-96.5-36179.6-65.20000112.2L182 V184 L186 Q191 F254L182-V193 HydrophobicContact CB-CG2 4.05Å; L182-V193 WeakPolarHBondContact O-CG2 3.5Å; L182-V193 PolarHBondContact O-N 3Å; V184-V193 HydrophobicContact CB-CG1 3.93Å; V184-V193 HydrophobicContact CB-CG2 4.5Å; V184-V193 HydrophobicContact CG2-CG1 3.99Å; V184-V193 HydrophobicContact CG2-CG2 3.71Å; L186-V193 HydrophobicContact CD1-CG1 4.41Å; Q191-V193 PolarHBondContact O-N 3.16Å; V193-F254 HydrophobicContact CB-CB 4.08Å; V193-F254 HydrophobicContact CB-CD2 3.88Å; V193-F254 HydrophobicContact CB-CG 3.95Å; V193-F254 HydrophobicContact CG1-CD2 4.04Å; V193-F254 HydrophobicContact CG2-CD1 4.38Å; V193-F254 HydrophobicContact CG2-CD2 3.93Å; V193-F254 HydrophobicContact CG2-CE2 4.09Å; V193-F254 HydrophobicContact CG2-CG 4.08Å; V193-F254 HydrophobicContact CG2-CZ 4.37Å
194L96.5Very high95.2Very high24 Ų2457.3 Ų57.313%0.12631%0.307CS..EExtended strand (participates in β ladder)trans-144161.2-176.2-72.4179.6000112.2L182 N252 F254 V263L182-L194 HydrophobicContact CB-CB 4.19Å; L182-L194 HydrophobicContact CD1-CB 4.27Å; L182-L194 HydrophobicContact CD1-CD1 4.34Å; L182-L194 HydrophobicContact CG-CB 4.42Å; L182-L194 PolarHBondContact N-O 3.03Å; L182-L194 PolarHBondContact O-N 2.92Å; L194-N252 HydrophobicContact CD1-CB 4.03Å; L194-N252 HydrophobicContact CD2-CB 3.86Å; L194-F254 HydrophobicContact CD1-CD1 3.46Å; L194-F254 VanDerWaalsContact CD1-CD1 3.46Å; L194-F254 HydrophobicContact CD1-CE1 3.81Å; L194-F254 HydrophobicContact CD1-CG 4.49Å; L194-F254 HydrophobicContact CG-CD1 3.87Å; L194-F254 HydrophobicContact CG-CG 4.47Å; L194-V263 HydrophobicContact CD1-CB 3.99Å; L194-V263 HydrophobicContact CD1-CG2 3.55Å
195T96.6Very high95.2Very high44 Ų4457.4 Ų57.427%0.2731%0.308SS..EExtended strand (participates in β ladder)trans-136.8112.8169.1-660000107.8R179 V180 H181R179-T195 HydrophobicContact CB-CG2 3.94Å; R179-T195 HydrophobicContact CG-CG2 4.18Å; V180-T195 CarbonylContact O-C 3.59Å; V180-T195 WeakPolarHBondContact O-CA 3.41Å; H181-T195 PolarHBondContact ND1-OG1 3.03Å; H181-T195 VanDerWaalsContact ND1-OG1 3.16Å
196L97Very high95.5Very high4 Ų455 Ų552%0.02130%0.297CS..EExtended strand (participates in β ladder)trans-86.3126.8-178.7-47.3178.8000108.4V180 L182 L217 W229 V263V180-L196 HydrophobicContact CB-CB 4.2Å; V180-L196 HydrophobicContact CB-CD1 4.38Å; V180-L196 HydrophobicContact CG1-CD1 4.45Å; V180-L196 PolarHBondContact N-O 2.81Å; V180-L196 VanDerWaalsContact N-O 3.15Å; V180-L196 PolarHBondContact O-N 3.18Å; L182-L196 HydrophobicContact CD1-CD1 4.19Å; L182-L196 HydrophobicContact CD1-CD2 4.45Å; L182-L196 HydrophobicContact CD1-CG 4.41Å; L182-L196 HydrophobicContact CG-CD1 4.37Å; L182-L196 HydrophobicContact CG-CG 4.44Å; L196-L217 HydrophobicContact CD1-CD2 4.02Å; L196-W229 HydrophobicContact CB-CD2 4.43Å; L196-W229 HydrophobicContact CB-CE3 4.33Å; L196-W229 HydrophobicContact CB-CH2 3.93Å; L196-W229 HydrophobicContact CB-CZ2 4.03Å; L196-W229 HydrophobicContact CB-CZ3 4.08Å; L196-W229 HydrophobicContact CD1-CB 4.38Å; L196-W229 HydrophobicContact CD1-CD2 3.73Å; L196-W229 HydrophobicContact CD1-CE3 4.05Å; L196-W229 HydrophobicContact CD1-CG 3.87Å; L196-W229 HydrophobicContact CD2-CE3 4.46Å; L196-V263 HydrophobicContact CD1-CG1 4.24Å; L196-V263 HydrophobicContact CD2-CB 4.41Å; L196-V263 HydrophobicContact CD2-CG1 3.86Å
197T95.7Very high95.8Very high84 Ų8454.9 Ų54.952%0.51530%0.295SS..EExtended strand (participates in β ladder)trans-115.1139.8-177.358.10000109.7R179R179-T197 HydrophobicContact CG-CG2 4.38Å
198G93.8Very high96.3Very high36 Ų3649.8 Ų49.837%0.37126%0.256SS..  trans163.8-32.8174.300000113.3R227G198-R227 VanDerWaalsContact C-CZ 3.47Å; G198-R227 PolarHBondContact O-NE 2.75Å; G198-R227 PolarHBondContact O-NH2 3.48Å
199H98.1Very high96.7Very high14 Ų1447.7 Ų47.77%0.06523%0.234CC..  trans-65.1150.8171.8-74.7-77.1000111.3S178 V203 S219 S221 D223 R227S178-H199 WeakPolarHBondContact CB-O 3.45Å; S178-H199 WeakPolarHBondContact O-CB 3.12Å; H199-V203 HydrophobicContact CB-CG2 4.18Å; H199-S219 PolarHBondContact CE1-O 3.2Å; H199-S219 PolarHBondContact NE2-O 2.88Å; H199-S219 PolarHBondContact NE2-OG 3.37Å; H199-S221 WeakPolarHBondContact ND1-CB 3.47Å; H199-D223 VanDerWaalsContact CA-OD2 3.29Å; H199-D223 WeakPolarHBondContact CA-OD2 3.44Å; H199-D223 IonicContact CG-OD2 3.26Å; H199-D223 IonicContact ND1-OD1 3.08Å; H199-D223 PolarHBondContact ND1-OD1 3.03Å; H199-D223 IonicContact ND1-OD2 3.7Å; H199-D223 PolarHBondContact ND1-OD2 2.87Å; H199-R227 PolarHBondContact CE1-NH1 3.34Å; H199-R227 PolarHBondContact ND1-NH1 3.29Å
200E97.8Very high96.6Very high165 Ų16547 Ų4777%0.77123%0.233SC*.SBendtrans-108.5-7.6-177.6-61.4-172.2172.200113D223E200-D223 HydrophobicContact CB-CB 4.17Å; E200-D223 PolarHBondContact N-OD2 2.85Å; E200-D223 VanDerWaalsContact N-OD2 3.14Å
201D98.2Very high96.3Very high56 Ų5649.5 Ų49.530%0.29924%0.244SC..SBendtrans-147.1-179.9179-152.1-17.4000110.3S178 V203 S221 Q222 D223S178-D201 WeakPolarHBondContact CA-O 3.49Å; S178-D201 WeakPolarHBondContact CB-O 3.46Å; S178-D201 VanDerWaalsContact OG-CA 3.32Å; S178-D201 WeakPolarHBondContact OG-CA 3.41Å; S178-D201 PolarHBondContact OG-N 3.49Å; S178-D201 PolarHBondContact OG-O 2.83Å; D201-V203 PolarHBondContact O-N 3.28Å; D201-S221 VanDerWaalsContact C-OG 3.28Å; D201-S221 PolarHBondContact O-OG 3.17Å; D201-Q222 HydrophobicContact CB-CB 3.84Å; D201-D223 HydrophobicContact CB-CB 4.19Å
202W98.1Very high95.7Very high100 Ų10051.6 Ų51.638%0.37926%0.258SS..  trans-51.1129.5-174.4-63.71.9000112.5M156 D176 R204 S221 Q222M156-W202 HydrophobicContact CE-CD2 4.29Å; M156-W202 HydrophobicContact CE-CE3 3.71Å; M156-W202 HydrophobicContact CE-CH2 4.49Å; M156-W202 HydrophobicContact CE-CZ3 3.83Å; D176-W202 VanDerWaalsContact CA-CD1 3.45Å; D176-W202 HydrophobicContact CB-CD2 4Å; D176-W202 HydrophobicContact CB-CG 4.02Å; D176-W202 HydrophobicContact CB-CZ2 4.3Å; D176-W202 PolarHBondContact O-NE1 3.31Å; W202-R204 PolarHBondContact O-N 3.35Å; W202-S221 WeakPolarHBondContact O-CA 3.45Å; W202-S221 VanDerWaalsContact O-CB 3.29Å; W202-S221 WeakPolarHBondContact O-CB 3.41Å; W202-S221 PolarHBondContact O-OG 3.28Å; W202-Q222 HydrophobicContact CB-CG 4.33Å; W202-Q222 PolarHBondContact O-N 3.24Å
203V98.4Very high95.1Very high0 Ų046.4 Ų46.40%025%0.253CS..EExtended strand (participates in β ladder)trans-79.5117.8173.6-176.60000108M156 G175 V180 H199 D201 V206 C220M156-V203 WeakPolarHBondContact CB-O 3.33Å; G175-V203 PolarHBondContact O-N 2.96Å; V180-V203 HydrophobicContact CG2-CG1 4.08Å; V180-V203 HydrophobicContact CG2-CG2 4.24Å; H199-V203 HydrophobicContact CB-CG2 4.18Å; D201-V203 PolarHBondContact O-N 3.28Å; V203-V206 HydrophobicContact CG1-CG1 3.9Å; V203-C220 CarbonylContact C-O 3.6Å; V203-C220 WeakPolarHBondContact CA-O 3.15Å; V203-C220 WeakPolarHBondContact CG1-O 3.45Å
204R97.5Very high94.9Very high33 Ų3346.6 Ų46.613%0.12525%0.251CS..EExtended strand (participates in β ladder)trans-95.7-28.7-172-62.1-54.2-59.8-123.910113.8W202 C220 Q222 V276 Y277W202-R204 PolarHBondContact O-N 3.35Å; R204-C220 PolarHBondContact N-O 3.21Å; R204-Q222 HydrophobicContact CG-CG 3.84Å; R204-V276 WeakPolarHBondContact CB-O 3.34Å; R204-Y277 VanDerWaalsContact NH1-CE1 3.35Å; R204-Y277 PolarHBondContact NH1-OH 2.92Å
205G97.4Very high94.8Very high1 Ų145.6 Ų45.61%0.0125%0.246CC..EExtended strand (participates in β ladder)trans-145.8144.2-179.300000111.6D157 S219 C220D157-G205 VanDerWaalsContact OD2-CA 3.26Å; D157-G205 WeakPolarHBondContact OD2-CA 3.36Å; G205-S219 WeakPolarHBondContact O-CA 3.3Å; G205-C220 PolarHBondContact N-O 3.3Å; G205-C220 PolarHBondContact N-SG 2.87Å; G205-C220 VanDerWaalsContact N-SG 3.39Å; G205-C220 PolarHBondContact O-N 3.17Å
206V98.4Very high94.8Very high3 Ų344.4 Ų44.42%0.01824%0.237CC..EExtended strand (participates in β ladder)trans-138.5129173.1-71.20000109.6D157 S159 A172 V180 V203 L217 A218D157-V206 HydrophobicContact CB-CG2 4.16Å; D157-V206 PolarHBondContact OD2-N 2.74Å; S159-V206 WeakPolarHBondContact CB-O 3.22Å; A172-V206 HydrophobicContact CB-CB 4.38Å; A172-V206 HydrophobicContact CB-CG2 4.28Å; V180-V206 HydrophobicContact CG1-CG1 4.1Å; V180-V206 HydrophobicContact CG2-CG1 4.15Å; V203-V206 HydrophobicContact CG1-CG1 3.9Å; V206-L217 HydrophobicContact CB-CD1 4.3Å; V206-A218 WeakPolarHBondContact CA-O 3.47Å
207E97.8Very high94.8Very high35 Ų3544.2 Ų44.216%0.16424%0.236CC..EExtended strand (participates in β ladder)trans-143.5133.8179.5-163.3-177.2120.100112.4A218 I279 H280 W281E207-A218 PolarHBondContact N-O 2.68Å; E207-A218 PolarHBondContact O-N 3.34Å; E207-I279 HydrophobicContact CB-CD1 4.43Å; E207-H280 IonicContact OE1-CE1 3.53Å; E207-H280 IonicContact OE1-ND1 3.67Å; E207-H280 PolarHBondContact OE1-ND1 2.92Å; E207-H280 VanDerWaalsContact OE2-CA 3.31Å; E207-H280 WeakPolarHBondContact OE2-CA 3.3Å; E207-H280 IonicContact OE2-CE1 2.99Å; E207-H280 IonicContact OE2-CG 2.68Å; E207-H280 IonicContact OE2-ND1 2.92Å; E207-H280 PolarHBondContact OE2-ND1 3.1Å; E207-W281 PolarHBondContact O-NE1 3.18Å; E207-W281 WeakPolarHBondContact OE1-CB 3.45Å; E207-W281 PolarHBondContact OE1-N 2.81Å
208W97.1Very high95Very high21 Ų2140.2 Ų40.28%0.0821%0.211CC..EExtended strand (participates in β ladder)trans-87.4142.9173.9-66.4111000112.8S159 A161 V170 A172 L182 L215 W216 L217 L231S159-W208 PolarHBondContact O-NE1 2.86Å; S159-W208 VanDerWaalsContact OG-CD1 3.22Å; S159-W208 PolarHBondContact OG-N 3Å; A161-W208 HydrophobicContact CB-CB 3.8Å; A161-W208 HydrophobicContact CB-CD2 4.17Å; A161-W208 HydrophobicContact CB-CG 3.6Å; V170-W208 HydrophobicContact CG1-CZ2 4.42Å; V170-W208 HydrophobicContact CG2-CZ2 4.08Å; A172-W208 HydrophobicContact CB-CZ2 3.9Å; L182-W208 HydrophobicContact CD1-CH2 4.41Å; L182-W208 HydrophobicContact CD2-CH2 4.17Å; L182-W208 HydrophobicContact CD2-CZ2 3.84Å; W208-L215 HydrophobicContact CE3-CB 3.84Å; W208-L215 HydrophobicContact CE3-CD1 4.4Å; W208-L215 HydrophobicContact CZ3-CB 3.9Å; W208-L215 HydrophobicContact CZ3-CD1 4.5Å; W208-W216 CarbonylContact C-O 3.59Å; W208-W216 WeakPolarHBondContact CA-O 3.49Å; W208-L217 HydrophobicContact CD2-CB 4.35Å; W208-L217 HydrophobicContact CD2-CD1 3.81Å; W208-L217 HydrophobicContact CE3-CB 3.69Å; W208-L217 HydrophobicContact CE3-CD1 4.04Å; W208-L217 HydrophobicContact CE3-CG 4.38Å; W208-L217 HydrophobicContact CG-CD1 4.3Å; W208-L217 HydrophobicContact CH2-CB 3.94Å; W208-L217 HydrophobicContact CH2-CD1 4.34Å; W208-L217 HydrophobicContact CH2-CD2 3.88Å; W208-L217 HydrophobicContact CH2-CG 4.29Å; W208-L217 HydrophobicContact CZ2-CD1 4.11Å; W208-L217 HydrophobicContact CZ2-CD2 4.06Å; W208-L217 HydrophobicContact CZ2-CG 4.49Å; W208-L217 HydrophobicContact CZ3-CB 3.49Å; W208-L217 VanDerWaalsContact CZ3-CB 3.49Å; W208-L217 HydrophobicContact CZ3-CD1 4.33Å; W208-L217 HydrophobicContact CZ3-CD2 4.32Å; W208-L217 HydrophobicContact CZ3-CG 4.26Å; W208-L231 HydrophobicContact CH2-CD1 3.84Å; W208-L231 HydrophobicContact CZ3-CB 4.31Å; W208-L231 HydrophobicContact CZ3-CD1 4.17Å
209A95.1Very high95.2Very high4 Ų438.5 Ų38.53%0.03319%0.194CC..EExtended strand (participates in β ladder)trans-124.4155.4161.400000110L215 W216 W281A209-L215 CarbonylContact O-C 3.59Å; A209-L215 WeakPolarHBondContact O-CA 3.45Å; A209-W216 HydrophobicContact CB-CB 4.22Å; A209-W216 PolarHBondContact N-O 3.26Å; A209-W216 PolarHBondContact O-N 2.85Å; A209-W281 HydrophobicContact CB-CB 4.02Å; A209-W281 HydrophobicContact CB-CD2 3.67Å; A209-W281 HydrophobicContact CB-CE3 4.29Å; A209-W281 HydrophobicContact CB-CG 3.53Å
210N91.1Very high95.2Very high73 Ų7337.9 Ų37.939%0.3919%0.191SC..EExtended strand (participates in β ladder)trans-119.6121.4174-172.3-53.9000109.8E214 L215 Q293N210-E214 WeakPolarHBondContact CA-O 3.18Å; N210-L215 HydrophobicContact CB-CD2 3.93Å; N210-Q293 WeakPolarHBondContact O-CB 3.38Å; N210-Q293 PolarHBondContact O-OE1 3.42Å
211K88.4Confident95.2Very high60 Ų6030 Ų3026%0.26115%0.154SC..EExtended strand (participates in β ladder)trans-138.5131.3174.9-177.6175.4178.3-173.50110.2G213 E214 Q293 L295K211-G213 PolarHBondContact O-N 2.79Å; K211-G213 VanDerWaalsContact O-N 3.12Å; K211-E214 PolarHBondContact N-O 3.32Å; K211-E214 WeakPolarHBondContact O-CB 3.18Å; K211-E214 PolarHBondContact O-N 2.88Å; K211-Q293 WeakPolarHBondContact CD-O 3.38Å; K211-L295 HydrophobicContact CB-CD2 4.07Å; K211-L295 HydrophobicContact CD-CD1 3.81Å; K211-L295 HydrophobicContact CD-CD2 3.72Å; K211-L295 HydrophobicContact CD-CG 3.41Å; K211-L295 VanDerWaalsContact CD-CG 3.41Å
212D83.8Confident95.2Very high137 Ų13728.1 Ų28.173%0.73314%0.143SC*.THydrogen-bonded Turntrans53.333.4173.3-56.5-36.4000114.3
213G83.5Confident95.2Very high45 Ų4524.7 Ų24.746%0.46413%0.132SC..THydrogen-bonded Turntrans80.316.5-179.100000114.3P164 K211P164-G213 WeakPolarHBondContact CB-O 3.4Å; P164-G213 WeakPolarHBondContact CG-O 3.23Å; K211-G213 PolarHBondContact O-N 2.79Å; K211-G213 VanDerWaalsContact O-N 3.12Å
214E91.8Very high95.2Very high40 Ų4026.3 Ų26.319%0.18714%0.143CC..EExtended strand (participates in β ladder)trans-124.9151.9176.6-57.7179.9163.400110.6N210 K211 R230 F232N210-E214 WeakPolarHBondContact CA-O 3.18Å; K211-E214 PolarHBondContact N-O 3.32Å; K211-E214 WeakPolarHBondContact O-CB 3.18Å; K211-E214 PolarHBondContact O-N 2.88Å; E214-R230 IonicContact OE1-CZ 2.74Å; E214-R230 IonicContact OE1-NE 2.95Å; E214-R230 IonicContact OE1-NH2 3.27Å; E214-R230 PolarHBondContact OE1-NH2 2.9Å; E214-R230 IonicContact OE2-CZ 2.69Å; E214-R230 IonicContact OE2-NE 3.6Å; E214-R230 PolarHBondContact OE2-NE 3.27Å; E214-R230 IonicContact OE2-NH2 3.84Å; E214-R230 PolarHBondContact OE2-NH2 3.5Å; E214-F232 HydrophobicContact CB-CB 4.49Å; E214-F232 HydrophobicContact CG-CB 3.94Å
215L94.9Very high95.2Very high3 Ų326.8 Ų26.82%0.01615%0.148CC..EExtended strand (participates in β ladder)trans-101.2137.1174.7-66.8178.8000110.7A161 L163 V170 W208 A209 N210 L231A161-L215 HydrophobicContact CB-CD1 4.11Å; A161-L215 HydrophobicContact CB-CD2 4.29Å; L163-L215 HydrophobicContact CD2-CD1 4.34Å; V170-L215 HydrophobicContact CG1-CD1 3.96Å; W208-L215 HydrophobicContact CE3-CB 3.84Å; W208-L215 HydrophobicContact CE3-CD1 4.4Å; W208-L215 HydrophobicContact CZ3-CB 3.9Å; W208-L215 HydrophobicContact CZ3-CD1 4.5Å; A209-L215 CarbonylContact O-C 3.59Å; A209-L215 WeakPolarHBondContact O-CA 3.45Å; N210-L215 HydrophobicContact CB-CD2 3.93Å; L215-L231 HydrophobicContact CB-CB 4.15Å; L215-L231 HydrophobicContact CB-CD2 4.36Å; L215-L231 HydrophobicContact CD1-CD2 4.32Å; L215-L231 PolarHBondContact N-O 2.79Å; L215-L231 PolarHBondContact O-N 3.07Å
216W96.7Very high95.3Very high18 Ų1826.8 Ų26.87%0.06815%0.148CC..EExtended strand (participates in β ladder)trans-117.8116.8179-68.879.5000108.3W208 A209 V228 W229 R230 E266 W281 L295W208-W216 CarbonylContact C-O 3.59Å; W208-W216 WeakPolarHBondContact CA-O 3.49Å; A209-W216 HydrophobicContact CB-CB 4.22Å; A209-W216 PolarHBondContact N-O 3.26Å; A209-W216 PolarHBondContact O-N 2.85Å; W216-V228 HydrophobicContact CE3-CG1 3.67Å; W216-V228 HydrophobicContact CZ3-CG1 4.11Å; W216-W229 CarbonylContact C-O 3.43Å; W216-W229 WeakPolarHBondContact CA-O 3.45Å; W216-R230 HydrophobicContact CD2-CG 4.47Å; W216-R230 HydrophobicContact CE3-CB 4.5Å; W216-R230 HydrophobicContact CH2-CB 4.47Å; W216-R230 HydrophobicContact CH2-CG 4.16Å; W216-R230 HydrophobicContact CZ2-CG 3.96Å; W216-R230 HydrophobicContact CZ3-CB 4.37Å; W216-R230 HydrophobicContact CZ3-CG 4.48Å; W216-E266 HydrophobicContact CH2-CG 4.14Å; W216-E266 HydrophobicContact CZ3-CB 4Å; W216-E266 HydrophobicContact CZ3-CG 3.75Å; W216-W281 HydrophobicContact CB-CZ2 4.22Å; W216-L295 HydrophobicContact CB-CD2 4.46Å; W216-L295 HydrophobicContact CD2-CD1 4.34Å; W216-L295 HydrophobicContact CD2-CD2 3.98Å; W216-L295 HydrophobicContact CG-CD2 3.89Å; W216-L295 HydrophobicContact CH2-CD1 4.23Å; W216-L295 HydrophobicContact CZ2-CD1 3.98Å
217L98.3Very high95.3Very high1 Ų127.5 Ų27.51%0.00515%0.15CC..EExtended strand (participates in β ladder)trans-101121.4176.8-175.859.7000109.1A172 V180 L182 L196 V206 W208 V228 W229A172-L217 HydrophobicContact CB-CD1 3.92Å; A172-L217 HydrophobicContact CB-CD2 4.21Å; V180-L217 HydrophobicContact CG1-CD2 3.97Å; L182-L217 HydrophobicContact CD2-CD2 3.98Å; L196-L217 HydrophobicContact CD1-CD2 4.02Å; V206-L217 HydrophobicContact CB-CD1 4.3Å; W208-L217 HydrophobicContact CD2-CB 4.35Å; W208-L217 HydrophobicContact CD2-CD1 3.81Å; W208-L217 HydrophobicContact CE3-CB 3.69Å; W208-L217 HydrophobicContact CE3-CD1 4.04Å; W208-L217 HydrophobicContact CE3-CG 4.38Å; W208-L217 HydrophobicContact CG-CD1 4.3Å; W208-L217 HydrophobicContact CH2-CB 3.94Å; W208-L217 HydrophobicContact CH2-CD1 4.34Å; W208-L217 HydrophobicContact CH2-CD2 3.88Å; W208-L217 HydrophobicContact CH2-CG 4.29Å; W208-L217 HydrophobicContact CZ2-CD1 4.11Å; W208-L217 HydrophobicContact CZ2-CD2 4.06Å; W208-L217 HydrophobicContact CZ2-CG 4.49Å; W208-L217 HydrophobicContact CZ3-CB 3.49Å; W208-L217 VanDerWaalsContact CZ3-CB 3.49Å; W208-L217 HydrophobicContact CZ3-CD1 4.33Å; W208-L217 HydrophobicContact CZ3-CD2 4.32Å; W208-L217 HydrophobicContact CZ3-CG 4.26Å; L217-V228 CarbonylContact O-C 3.56Å; L217-V228 WeakPolarHBondContact O-CA 2.96Å; L217-W229 HydrophobicContact CB-CB 4.16Å; L217-W229 PolarHBondContact N-O 3.41Å; L217-W229 PolarHBondContact O-N 3Å
218A98.4Very high95.3Very high0 Ų025.8 Ų25.80%014%0.142CC..EExtended strand (participates in β ladder)trans-93.6141162.900000109.3V206 E207 R227 I279 W281 L297V206-A218 WeakPolarHBondContact CA-O 3.47Å; E207-A218 PolarHBondContact N-O 2.68Å; E207-A218 PolarHBondContact O-N 3.34Å; A218-R227 CarbonylContact C-O 3.49Å; A218-R227 WeakPolarHBondContact CA-O 3.28Å; A218-I279 VanDerWaalsContact C-CD1 3.48Å; A218-I279 HydrophobicContact CB-CD1 3.66Å; A218-I279 VanDerWaalsContact O-CD1 3.27Å; A218-I279 WeakPolarHBondContact O-CD1 3.4Å; A218-W281 HydrophobicContact CB-CZ2 3.59Å; A218-L297 HydrophobicContact CB-CD1 3.78Å; A218-L297 HydrophobicContact CB-CD2 3.78Å; A218-L297 HydrophobicContact CB-CG 4.47Å
219S98.6Very high95.3Very high0 Ų025.3 Ų25.30%014%0.14CC..EExtended strand (participates in β ladder)trans-134.4131.3170.562.60000110.8H199 G205 I226 R227 W229H199-S219 PolarHBondContact CE1-O 3.2Å; H199-S219 PolarHBondContact NE2-O 2.88Å; H199-S219 PolarHBondContact NE2-OG 3.37Å; G205-S219 WeakPolarHBondContact O-CA 3.3Å; S219-I226 CarbonylContact O-C 3.55Å; S219-I226 VanDerWaalsContact O-CA 3.31Å; S219-I226 WeakPolarHBondContact O-CA 3.3Å; S219-R227 PolarHBondContact N-O 3.41Å; S219-R227 PolarHBondContact O-N 3.26Å; S219-R227 PolarHBondContact OG-O 3.02Å; S219-W229 PolarHBondContact OG-NE1 2.58Å
220C98.3Very high95.3Very high0 Ų028.6 Ų28.60%015%0.152CC..EExtended strand (participates in β ladder)trans-118.9153.8178.569.80000111.8V203 R204 G205 I226 V276 I279V203-C220 CarbonylContact C-O 3.6Å; V203-C220 WeakPolarHBondContact CA-O 3.15Å; V203-C220 WeakPolarHBondContact CG1-O 3.45Å; R204-C220 PolarHBondContact N-O 3.21Å; G205-C220 PolarHBondContact N-O 3.3Å; G205-C220 PolarHBondContact N-SG 2.87Å; G205-C220 VanDerWaalsContact N-SG 3.39Å; G205-C220 PolarHBondContact O-N 3.17Å; C220-I226 HydrophobicContact CB-CG1 3.99Å; C220-V276 HydrophobicContact CB-CB 3.94Å; C220-V276 HydrophobicContact CB-CG1 3.6Å; C220-I279 HydrophobicContact CB-CD1 4.39Å; C220-I279 HydrophobicContact CB-CG1 4.46Å; C220-I279 HydrophobicContact CB-CG2 3.6Å
221S98.3Very high95.5Very high0 Ų025.2 Ų25.20%013%0.134CC..EExtended strand (participates in β ladder)trans-146.9166.9-170.8166.50000113.5H199 D201 W202 D223 C224 L225 V276H199-S221 WeakPolarHBondContact ND1-CB 3.47Å; D201-S221 VanDerWaalsContact C-OG 3.28Å; D201-S221 PolarHBondContact O-OG 3.17Å; W202-S221 WeakPolarHBondContact O-CA 3.45Å; W202-S221 VanDerWaalsContact O-CB 3.29Å; W202-S221 WeakPolarHBondContact O-CB 3.41Å; W202-S221 PolarHBondContact O-OG 3.28Å; S221-D223 WeakPolarHBondContact CB-OD1 3.39Å; S221-D223 PolarHBondContact O-N 3.27Å; S221-D223 PolarHBondContact OG-N 3.29Å; S221-D223 VanDerWaalsContact OG-N 3.11Å; S221-D223 PolarHBondContact OG-OD1 3.1Å; S221-C224 PolarHBondContact O-N 3.33Å; S221-L225 PolarHBondContact N-O 3.28Å; S221-V276 PolarHBondContact O-N 3.17Å
222Q98.1Very high95.7Very high17 Ų1724.3 Ų24.38%0.07913%0.13CC..THydrogen-bonded Turntrans-65.9-9.6168.5-67.6-172.7-37.400113.5D201 W202 R204 C224 W275D201-Q222 HydrophobicContact CB-CB 3.84Å; W202-Q222 HydrophobicContact CB-CG 4.33Å; W202-Q222 PolarHBondContact O-N 3.24Å; R204-Q222 HydrophobicContact CG-CG 3.84Å; Q222-C224 PolarHBondContact O-N 2.86Å; Q222-W275 HydrophobicContact CB-CD2 4.49Å; Q222-W275 HydrophobicContact CB-CG 4.07Å; Q222-W275 HydrophobicContact CG-CB 4.31Å; Q222-W275 HydrophobicContact CG-CD2 4.04Å; Q222-W275 HydrophobicContact CG-CG 3.88Å
223D97.9Very high95.9Very high27 Ų2719.8 Ų19.814%0.14411%0.111CC..THydrogen-bonded Turntrans-73.35.7169.571.51.5000113.8H199 E200 D201 S221 L225 R227H199-D223 VanDerWaalsContact CA-OD2 3.29Å; H199-D223 WeakPolarHBondContact CA-OD2 3.44Å; H199-D223 IonicContact CG-OD2 3.26Å; H199-D223 IonicContact ND1-OD1 3.08Å; H199-D223 PolarHBondContact ND1-OD1 3.03Å; H199-D223 IonicContact ND1-OD2 3.7Å; H199-D223 PolarHBondContact ND1-OD2 2.87Å; E200-D223 HydrophobicContact CB-CB 4.17Å; E200-D223 PolarHBondContact N-OD2 2.85Å; E200-D223 VanDerWaalsContact N-OD2 3.14Å; D201-D223 HydrophobicContact CB-CB 4.19Å; S221-D223 WeakPolarHBondContact CB-OD1 3.39Å; S221-D223 PolarHBondContact O-N 3.27Å; S221-D223 PolarHBondContact OG-N 3.29Å; S221-D223 VanDerWaalsContact OG-N 3.11Å; S221-D223 PolarHBondContact OG-OD1 3.1Å; D223-L225 PolarHBondContact O-N 2.73Å; D223-L225 WeakPolarHBondContact OD1-CA 3.1Å; D223-L225 WeakPolarHBondContact OD1-CB 3.35Å; D223-L225 PolarHBondContact OD1-N 3.17Å; D223-R227 IonicContact OD1-NH1 2.68Å; D223-R227 IonicContact OD2-CZ 3.17Å; D223-R227 IonicContact OD2-NH1 3.61Å; D223-R227 PolarHBondContact OD2-NH1 3.36Å; D223-R227 IonicContact OD2-NH2 3.8Å; D223-R227 PolarHBondContact OD2-NH2 3.31Å
224C97.8Very high96Very high34 Ų3421.2 Ų21.223%0.2311%0.105CC..SBendtrans67.17.9-177.6-50.40000114.5S221 Q222 N274S221-C224 PolarHBondContact O-N 3.33Å; Q222-C224 PolarHBondContact O-N 2.86Å; C224-N274 VanDerWaalsContact SG-CA 3.58Å; C224-N274 PolarHBondContact SG-O 2.98Å; C224-N274 VanDerWaalsContact SG-O 3.33Å
225L98.2Very high95.1Very high44 Ų4425 Ų2523%0.2313%0.131CC..EExtended strand (participates in β ladder)trans-111.8153.1-175.9-59.6172.2000111.8S221 D223 V268 A270S221-L225 PolarHBondContact N-O 3.28Å; D223-L225 PolarHBondContact O-N 2.73Å; D223-L225 WeakPolarHBondContact OD1-CA 3.1Å; D223-L225 WeakPolarHBondContact OD1-CB 3.35Å; D223-L225 PolarHBondContact OD1-N 3.17Å; L225-V268 HydrophobicContact CB-CG1 4.33Å; L225-V268 HydrophobicContact CD1-CG1 4.26Å; L225-V268 HydrophobicContact CD2-CG1 4.34Å; L225-A270 HydrophobicContact CD2-CB 3.59Å
226I98.6Very high93.2Very high1 Ų130.5 Ų30.51%0.00518%0.177CC..EExtended strand (participates in β ladder)trans-116.7135.8170.2-54.9158.3000107.6S219 C220 V268 L269 V276 I279 L297S219-I226 CarbonylContact O-C 3.55Å; S219-I226 VanDerWaalsContact O-CA 3.31Å; S219-I226 WeakPolarHBondContact O-CA 3.3Å; C220-I226 HydrophobicContact CB-CG1 3.99Å; I226-V268 CarbonylContact O-C 3.58Å; I226-V268 WeakPolarHBondContact O-CA 3.39Å; I226-L269 HydrophobicContact CB-CB 4.14Å; I226-L269 HydrophobicContact CB-CD1 4.34Å; I226-L269 HydrophobicContact CG2-CD1 4.21Å; I226-L269 PolarHBondContact N-O 3.33Å; I226-L269 VanDerWaalsContact N-O 3.1Å; I226-L269 PolarHBondContact O-N 2.93Å; I226-V276 HydrophobicContact CD1-CG1 4.19Å; I226-V276 HydrophobicContact CG1-CG1 4.07Å; I226-V276 HydrophobicContact CG1-CG2 4.47Å; I226-I279 HydrophobicContact CD1-CG2 4.34Å; I226-I279 HydrophobicContact CG1-CG2 4.38Å; I226-I279 HydrophobicContact CG2-CG2 4.31Å; I226-L297 HydrophobicContact CG2-CD2 3.87Å
227R98.3Very high90.7Very high17 Ų1733.4 Ų33.46%0.06421%0.205CC..EExtended strand (participates in β ladder)trans-118133.4177.1-67.2178.4175.268.2-3.6109G198 H199 A218 S219 D223 W229 L265 V268G198-R227 VanDerWaalsContact C-CZ 3.47Å; G198-R227 PolarHBondContact O-NE 2.75Å; G198-R227 PolarHBondContact O-NH2 3.48Å; H199-R227 PolarHBondContact CE1-NH1 3.34Å; H199-R227 PolarHBondContact ND1-NH1 3.29Å; A218-R227 CarbonylContact C-O 3.49Å; A218-R227 WeakPolarHBondContact CA-O 3.28Å; S219-R227 PolarHBondContact N-O 3.41Å; S219-R227 PolarHBondContact O-N 3.26Å; S219-R227 PolarHBondContact OG-O 3.02Å; D223-R227 IonicContact OD1-NH1 2.68Å; D223-R227 IonicContact OD2-CZ 3.17Å; D223-R227 IonicContact OD2-NH1 3.61Å; D223-R227 PolarHBondContact OD2-NH1 3.36Å; D223-R227 IonicContact OD2-NH2 3.8Å; D223-R227 PolarHBondContact OD2-NH2 3.31Å; R227-W229 HydrophobicContact CB-CZ2 3.99Å; R227-L265 HydrophobicContact CB-CD1 3.95Å; R227-L265 HydrophobicContact CG-CD1 4.35Å; R227-V268 HydrophobicContact CG-CG1 4.29Å; R227-V268 HydrophobicContact CG-CG2 4.24Å
228V97.9Very high88.1Confident0 Ų041.9 Ų41.90%024%0.244CC..EExtended strand (participates in β ladder)trans-110.9124.2177.2-178.40000108.5W216 L217 E266 T267 L269 W281 L297 W318W216-V228 HydrophobicContact CE3-CG1 3.67Å; W216-V228 HydrophobicContact CZ3-CG1 4.11Å; L217-V228 CarbonylContact O-C 3.56Å; L217-V228 WeakPolarHBondContact O-CA 2.96Å; V228-E266 WeakPolarHBondContact O-CB 3.49Å; V228-E266 PolarHBondContact O-N 3.12Å; V228-T267 HydrophobicContact CB-CG2 3.7Å; V228-T267 HydrophobicContact CG2-CG2 3.82Å; V228-T267 PolarHBondContact N-O 2.93Å; V228-T267 PolarHBondContact O-N 3.4Å; V228-L269 HydrophobicContact CG2-CD1 4.23Å; V228-W281 HydrophobicContact CG1-CH2 4.06Å; V228-W281 HydrophobicContact CG1-CZ2 4.23Å; V228-W281 HydrophobicContact CG2-CH2 4.42Å; V228-L297 HydrophobicContact CG2-CD2 4.25Å; V228-W318 HydrophobicContact CG1-CZ2 4.31Å
229W97.2Very high85.4Confident10 Ų1047 Ų474%0.03828%0.278CS..EExtended strand (participates in β ladder)trans-114.6138.9-178.4-42.481.6000109.7L196 W216 L217 S219 R227 V263 T264 L265L196-W229 HydrophobicContact CB-CD2 4.43Å; L196-W229 HydrophobicContact CB-CE3 4.33Å; L196-W229 HydrophobicContact CB-CH2 3.93Å; L196-W229 HydrophobicContact CB-CZ2 4.03Å; L196-W229 HydrophobicContact CB-CZ3 4.08Å; L196-W229 HydrophobicContact CD1-CB 4.38Å; L196-W229 HydrophobicContact CD1-CD2 3.73Å; L196-W229 HydrophobicContact CD1-CE3 4.05Å; L196-W229 HydrophobicContact CD1-CG 3.87Å; L196-W229 HydrophobicContact CD2-CE3 4.46Å; W216-W229 CarbonylContact C-O 3.43Å; W216-W229 WeakPolarHBondContact CA-O 3.45Å; L217-W229 HydrophobicContact CB-CB 4.16Å; L217-W229 PolarHBondContact N-O 3.41Å; L217-W229 PolarHBondContact O-N 3Å; S219-W229 PolarHBondContact OG-NE1 2.58Å; R227-W229 HydrophobicContact CB-CZ2 3.99Å; W229-V263 HydrophobicContact CB-CG1 4.15Å; W229-T264 CarbonylContact C-O 3.59Å; W229-T264 VanDerWaalsContact CA-O 3.27Å; W229-T264 WeakPolarHBondContact CA-O 3.48Å; W229-L265 HydrophobicContact CD2-CD1 3.94Å; W229-L265 HydrophobicContact CE3-CB 3.84Å; W229-L265 HydrophobicContact CE3-CD1 3.83Å; W229-L265 HydrophobicContact CE3-CG 4.45Å; W229-L265 HydrophobicContact CH2-CD1 3.99Å; W229-L265 HydrophobicContact CZ2-CD1 4.1Å; W229-L265 HydrophobicContact CZ3-CB 3.78Å; W229-L265 HydrophobicContact CZ3-CD1 3.87Å; W229-L265 HydrophobicContact CZ3-CG 4.32Å
230R95.3Very high82.8Confident74 Ų7453 Ų5328%0.27931%0.309SS..EExtended strand (participates in β ladder)trans-107.1127.9178.7-170.3-177176.6-172.2-1.9109.4E214 W216 F232 V263 T264E214-R230 IonicContact OE1-CZ 2.74Å; E214-R230 IonicContact OE1-NE 2.95Å; E214-R230 IonicContact OE1-NH2 3.27Å; E214-R230 PolarHBondContact OE1-NH2 2.9Å; E214-R230 IonicContact OE2-CZ 2.69Å; E214-R230 IonicContact OE2-NE 3.6Å; E214-R230 PolarHBondContact OE2-NE 3.27Å; E214-R230 IonicContact OE2-NH2 3.84Å; E214-R230 PolarHBondContact OE2-NH2 3.5Å; W216-R230 HydrophobicContact CD2-CG 4.47Å; W216-R230 HydrophobicContact CE3-CB 4.5Å; W216-R230 HydrophobicContact CH2-CB 4.47Å; W216-R230 HydrophobicContact CH2-CG 4.16Å; W216-R230 HydrophobicContact CZ2-CG 3.96Å; W216-R230 HydrophobicContact CZ3-CB 4.37Å; W216-R230 HydrophobicContact CZ3-CG 4.48Å; R230-F232 HydrophobicContact CG-CD1 4.14Å; R230-V263 VanDerWaalsContact O-CA 3.28Å; R230-V263 WeakPolarHBondContact O-CA 3.44Å; R230-T264 PolarHBondContact N-O 2.81Å; R230-T264 PolarHBondContact O-N 3.24Å
231L94.9Very high80.3Confident1 Ų159.1 Ų59.11%0.00534%0.342CS..EExtended strand (participates in β ladder)trans-119.5120.9177.5-177.6165.1000109.6L163 W208 L215 F254 F261 A262 V263L163-L231 HydrophobicContact CD2-CD1 4.12Å; L163-L231 HydrophobicContact CD2-CD2 3.76Å; W208-L231 HydrophobicContact CH2-CD1 3.84Å; W208-L231 HydrophobicContact CZ3-CB 4.31Å; W208-L231 HydrophobicContact CZ3-CD1 4.17Å; L215-L231 HydrophobicContact CB-CB 4.15Å; L215-L231 HydrophobicContact CB-CD2 4.36Å; L215-L231 HydrophobicContact CD1-CD2 4.32Å; L215-L231 PolarHBondContact N-O 2.79Å; L215-L231 PolarHBondContact O-N 3.07Å; L231-F254 HydrophobicContact CD1-CE1 4.39Å; L231-F254 HydrophobicContact CD1-CZ 4.21Å; L231-F261 HydrophobicContact CD2-CD1 3.91Å; L231-A262 WeakPolarHBondContact CA-O 3.1Å; L231-V263 HydrophobicContact CB-CG2 4.08Å; L231-V263 HydrophobicContact CD1-CG2 3.92Å; L231-V263 HydrophobicContact CG-CG2 3.89Å
232F92.2Very high77.8Confident42 Ų4267.5 Ų67.518%0.18438%0.381CS..EExtended strand (participates in β ladder)trans-142.1155.4-17758.7-85.4000111.6E214 R230 K234 F261 A262 T264E214-F232 HydrophobicContact CB-CB 4.49Å; E214-F232 HydrophobicContact CG-CB 3.94Å; R230-F232 HydrophobicContact CG-CD1 4.14Å; F232-K234 HydrophobicContact CE2-CG 4.37Å; F232-F261 WeakPolarHBondContact O-CA 3.47Å; F232-A262 HydrophobicContact CE1-CB 4.16Å; F232-A262 HydrophobicContact CE2-CB 3.99Å; F232-A262 HydrophobicContact CZ-CB 3.77Å; F232-A262 PolarHBondContact N-O 2.83Å; F232-A262 VanDerWaalsContact N-O 3.1Å; F232-A262 PolarHBondContact O-N 2.88Å; F232-T264 HydrophobicContact CE1-CG2 4.34Å
233A89.7Confident75.5Confident41 Ų4170.5 Ų70.534%0.33940%0.4SS..EExtended strand (participates in β ladder)trans-77.6128.1171.900000109.6T235 E260 F261A233-T235 PolarHBondContact O-N 3.04Å; A233-E260 CarbonylContact C-O 3.57Å; A233-F261 HydrophobicContact CB-CD1 4.13Å; A233-F261 HydrophobicContact CB-CE1 3.84Å; A233-F261 HydrophobicContact CB-CZ 4.41Å
234K85.2Confident73.2Confident75 Ų7577.2 Ų77.233%0.32644%0.436SS..PPolyproline II helixtrans-72.9116.4174.8-65.5-167.480.5157.80109.3F232 E251 I253 E260 A262F232-K234 HydrophobicContact CE2-CG 4.37Å; K234-E251 IonicContact NZ-OE2 3.72Å; K234-E251 PolarHBondContact NZ-OE2 2.71Å; K234-I253 HydrophobicContact CD-CD1 4.07Å; K234-I253 HydrophobicContact CD-CG1 4.4Å; K234-E260 HydrophobicContact CB-CB 4.43Å; K234-E260 HydrophobicContact CD-CG 4.19Å; K234-E260 PolarHBondContact N-O 2.81Å; K234-A262 HydrophobicContact CD-CB 4.03Å; K234-A262 HydrophobicContact CG-CB 3.88Å
235T73.3Confident71.4Confident121 Ų12179.4 Ų79.474%0.74246%0.464SS*.PPolyproline II helixtrans-72.7139.1165.936.50000110.4A233 A237A233-T235 PolarHBondContact O-N 3.04Å; T235-A237 PolarHBondContact O-N 2.73Å
236A54.5Low69.6Low118 Ų11882.9 Ų82.998%0.97548%0.482SS*.SBendtrans-65.216.4-175.700000115.8
237A44.8Very low67.9Low79 Ų7991 Ų9165%0.65352%0.523SS*.  trans-139.859.3-168.500000112.8T235T235-A237 PolarHBondContact O-N 2.73Å
238E41.8Very low66.4Low179 Ų17996.2 Ų96.284%0.83655%0.547SS*.  trans-129.9111.9140.7-74.2-152.916700108.1D240E238-D240 PolarHBondContact O-N 2.89Å
239P42.2Very low65.2Low108 Ų108101.9 Ų101.970%0.70158%0.575SS**  trans-58.5130166.8-6.419000106.7L241P239-L241 PolarHBondContact O-N 3.29Å
240D44.6Very low64.6Low124 Ų124108.9 Ų108.966%0.66361%0.605SS**  trans-63.182.8170.6-146.96.2000107.4E238 Q242 K248E238-D240 PolarHBondContact O-N 2.89Å; D240-Q242 VanDerWaalsContact C-N 3.25Å; D240-Q242 PolarHBondContact O-N 3.42Å; D240-K248 IonicContact OD1-NZ 3.97Å; D240-K248 PolarHBondContact OD1-NZ 2.69Å
241L46.6Very low64.2Low130 Ų130109.4 Ų109.468%0.68161%0.611SS**  trans-63.897.5169-80.8161.8000104.5P239 T243P239-L241 PolarHBondContact O-N 3.29Å; L241-T243 PolarHBondContact O-N 2.85Å; L241-T243 PolarHBondContact O-OG1 2.96Å
242Q45.7Very low63.9Low175 Ų175111.2 Ų111.282%0.81862%0.621SS**  trans-60.883.2167.7-76179.8-15.100108.1D240D240-Q242 VanDerWaalsContact C-N 3.25Å; D240-Q242 PolarHBondContact O-N 3.42Å
243T49.8Very low63.9Low80 Ų80112.7 Ų112.749%0.49163%0.63SS.*  trans-9192.5162.240.10000106.7L241 G245L241-T243 PolarHBondContact O-N 2.85Å; L241-T243 PolarHBondContact O-OG1 2.96Å; T243-G245 PolarHBondContact O-N 2.81Å
244D48.6Very low64.1Low169 Ų169111.5 Ų111.590%0.90462%0.617SS**THydrogen-bonded Turntrans-49.1113.8172.7-83-27.3000109.9
245G59.3Low64.4Low79 Ų79114.1 Ų114.181%0.81463%0.63SS**THydrogen-bonded Turntrans121.9-5170.800000117.4T243T243-G245 PolarHBondContact O-N 2.81Å
246I60.5Low65.1Low117 Ų117108.3 Ų108.360%0.660%0.595SS**  trans-91121175.2-56.9179.7000109.8K248I246-K248 PolarHBondContact O-N 3.19Å; I246-K248 VanDerWaalsContact O-N 3.09Å
247I63.6Low66.6Low171 Ų171107.8 Ų107.888%0.87758%0.584SS**  trans-68.9104.1172.2-59.8173.3000107.7
248K66.4Low68.4Low127 Ų127107.6 Ų107.655%0.55259%0.59SS**  trans-86.9142.2171.8-67.7-172.3-177.9-176.20110.1D240 I246D240-K248 IonicContact OD1-NZ 3.97Å; D240-K248 PolarHBondContact OD1-NZ 2.69Å; I246-K248 PolarHBondContact O-N 3.19Å; I246-K248 VanDerWaalsContact O-N 3.09Å
249M73.7Confident70.6Confident119 Ų119103 Ų10359%0.58657%0.569SS**  trans-58.5141.8169.1-68.5-90.9-163.300109.4E251M249-E251 PolarHBondContact O-N 3.35Å
250K83.1Confident72.9Confident158 Ų158101.2 Ų101.269%0.68755%0.551SS**  trans-70114.8177.9-178.5-175.9173.6-170.90109.9N252K250-N252 WeakPolarHBondContact CE-OD1 3.49Å
251E87.7Confident75.2Confident85 Ų8595.3 Ų95.340%0.39752%0.519SS..  trans-83.7128.2171.5-65.1179.3-171.300110.7K234 M249 I253 T264K234-E251 IonicContact NZ-OE2 3.72Å; K234-E251 PolarHBondContact NZ-OE2 2.71Å; M249-E251 PolarHBondContact O-N 3.35Å; E251-I253 HydrophobicContact CB-CD1 4.46Å; E251-I253 HydrophobicContact CB-CG1 4.24Å; E251-T264 HydrophobicContact CB-CG2 4.33Å; E251-T264 HydrophobicContact CG-CG2 3.67Å
252N89.7Confident77.4Confident39 Ų3989.1 Ų89.121%0.20949%0.487CS..EExtended strand (participates in β ladder)trans-104.4117.2169.3-55.2-81.2000108.3L194 K250 A262 V263L194-N252 HydrophobicContact CD1-CB 4.03Å; L194-N252 HydrophobicContact CD2-CB 3.86Å; K250-N252 WeakPolarHBondContact CE-OD1 3.49Å; N252-A262 CarbonylContact O-C 3.57Å; N252-A262 WeakPolarHBondContact O-CA 3.29Å; N252-V263 PolarHBondContact N-O 2.82Å; N252-V263 PolarHBondContact ND2-O 2.8Å; N252-V263 PolarHBondContact O-N 3.22Å
253I92.2Very high79.8Confident72 Ų7280.9 Ų80.937%0.36945%0.448SS..EExtended strand (participates in β ladder)trans-111.5141.9-167.4-58.8172.9000110.6K234 E251 E260 F261 A262K234-I253 HydrophobicContact CD-CD1 4.07Å; K234-I253 HydrophobicContact CD-CG1 4.4Å; E251-I253 HydrophobicContact CB-CD1 4.46Å; E251-I253 HydrophobicContact CB-CG1 4.24Å; I253-E260 VanDerWaalsContact CG2-CD 3.47Å; I253-E260 HydrophobicContact CG2-CG 3.27Å; I253-F261 CarbonylContact C-O 3.56Å; I253-F261 VanDerWaalsContact CA-O 3.28Å; I253-F261 WeakPolarHBondContact CA-O 3.42Å; I253-A262 HydrophobicContact CG1-CB 4.28Å
254F92.9Very high81.9Confident17 Ų1777.7 Ų77.78%0.07543%0.429CS..EExtended strand (participates in β ladder)trans-145163.5170.866.6-80000110.7L163 V184 V193 L194 L231 V256 F261 V263L163-F254 HydrophobicContact CD1-CE2 4.48Å; L163-F254 HydrophobicContact CD2-CZ 4.44Å; V184-F254 HydrophobicContact CG2-CE2 3.88Å; V184-F254 HydrophobicContact CG2-CZ 4.47Å; V193-F254 HydrophobicContact CB-CB 4.08Å; V193-F254 HydrophobicContact CB-CD2 3.88Å; V193-F254 HydrophobicContact CB-CG 3.95Å; V193-F254 HydrophobicContact CG1-CD2 4.04Å; V193-F254 HydrophobicContact CG2-CD1 4.38Å; V193-F254 HydrophobicContact CG2-CD2 3.93Å; V193-F254 HydrophobicContact CG2-CE2 4.09Å; V193-F254 HydrophobicContact CG2-CG 4.08Å; V193-F254 HydrophobicContact CG2-CZ 4.37Å; L194-F254 HydrophobicContact CD1-CD1 3.46Å; L194-F254 VanDerWaalsContact CD1-CD1 3.46Å; L194-F254 HydrophobicContact CD1-CE1 3.81Å; L194-F254 HydrophobicContact CD1-CG 4.49Å; L194-F254 HydrophobicContact CG-CD1 3.87Å; L194-F254 HydrophobicContact CG-CG 4.47Å; L231-F254 HydrophobicContact CD1-CE1 4.39Å; L231-F254 HydrophobicContact CD1-CZ 4.21Å; F254-V256 HydrophobicContact CD2-CG2 3.71Å; F254-V256 HydrophobicContact CE2-CG2 3.53Å; F254-F261 HydrophobicContact CD1-CB 4.14Å; F254-F261 HydrophobicContact CD2-CB 4.4Å; F254-F261 HydrophobicContact CE1-CB 3.63Å; F254-F261 HydrophobicContact CE2-CB 3.91Å; F254-F261 HydrophobicContact CE2-CD2 4.25Å; F254-F261 HydrophobicContact CE2-CG 4.25Å; F254-F261 HydrophobicContact CZ-CB 3.51Å; F254-F261 HydrophobicContact CZ-CG 4.1Å; F254-F261 PolarHBondContact N-O 2.95Å; F254-F261 PolarHBondContact O-N 2.92Å; F254-V263 HydrophobicContact CE1-CG2 3.97Å
255Q90.4Very high84.1Confident129 Ų12972.2 Ų72.260%0.60340%0.399SS*.EExtended strand (participates in β ladder)trans-118.6140.6-177.6-69.1-172.5-12.200112E259 E260Q255-E259 WeakPolarHBondContact CA-O 3.19Å; Q255-E260 HydrophobicContact CG-CB 4.34Å; Q255-E260 HydrophobicContact CG-CG 4.3Å; Q255-E260 PolarHBondContact NE2-OE1 2.9Å
256V89.5Confident85.8Confident0 Ų071.9 Ų71.90%038%0.376CS..EExtended strand (participates in β ladder)trans-138.1120.1178.7-179.50000108.2L163 V168 V184 L186 F254 G258 E259 F261L163-V256 HydrophobicContact CD1-CB 4.36Å; L163-V256 HydrophobicContact CD1-CG1 4.18Å; L163-V256 HydrophobicContact CD1-CG2 3.9Å; V168-V256 HydrophobicContact CB-CG1 4.16Å; V168-V256 HydrophobicContact CG1-CG1 4.18Å; V168-V256 HydrophobicContact CG2-CG1 4.01Å; V184-V256 HydrophobicContact CG1-CG1 4.16Å; V184-V256 HydrophobicContact CG1-CG2 3.85Å; L186-V256 HydrophobicContact CD2-CB 4.42Å; L186-V256 HydrophobicContact CD2-CG1 3.9Å; L186-V256 HydrophobicContact CD2-CG2 4.41Å; F254-V256 HydrophobicContact CD2-CG2 3.71Å; F254-V256 HydrophobicContact CE2-CG2 3.53Å; V256-G258 PolarHBondContact O-N 2.83Å; V256-E259 PolarHBondContact N-O 2.76Å; V256-E259 PolarHBondContact O-N 3.08Å; V256-F261 HydrophobicContact CB-CD2 4.13Å; V256-F261 HydrophobicContact CB-CE2 3.87Å; V256-F261 HydrophobicContact CG2-CD2 4.09Å; V256-F261 HydrophobicContact CG2-CE2 4.26Å
257S84.5Confident87.4Confident106 Ų10667.8 Ų67.874%0.74136%0.357SS*.THydrogen-bonded Turntrans52.128.8175.4-57.80000115.4
258G82.9Confident89Confident76 Ų7662.7 Ų62.778%0.78433%0.334SS*.THydrogen-bonded Turntrans89.9-3.4-178.900000115.2V256V256-G258 PolarHBondContact O-N 2.83Å
259E88.4Confident90.5Very high83 Ų8357 Ų5739%0.38831%0.309SS..EExtended strand (participates in β ladder)trans-95.6143.3170.2-63.4-175137.300110.3S166 Q255 V256 F261S166-E259 WeakPolarHBondContact CB-OE2 3.39Å; Q255-E259 WeakPolarHBondContact CA-O 3.19Å; V256-E259 PolarHBondContact N-O 2.76Å; V256-E259 PolarHBondContact O-N 3.08Å; E259-F261 HydrophobicContact CB-CE2 3.76Å; E259-F261 HydrophobicContact CB-CZ 4.24Å
260E91.3Very high91.6Very high70 Ų7054.6 Ų54.633%0.32731%0.309SS..EExtended strand (participates in β ladder)trans-102.8128.3179.2-172.6165.1-96.300109.9A233 K234 I253 Q255A233-E260 CarbonylContact C-O 3.57Å; K234-E260 HydrophobicContact CB-CB 4.43Å; K234-E260 HydrophobicContact CD-CG 4.19Å; K234-E260 PolarHBondContact N-O 2.81Å; I253-E260 VanDerWaalsContact CG2-CD 3.47Å; I253-E260 HydrophobicContact CG2-CG 3.27Å; Q255-E260 HydrophobicContact CG-CB 4.34Å; Q255-E260 HydrophobicContact CG-CG 4.3Å; Q255-E260 PolarHBondContact NE2-OE1 2.9Å
261F93.1Very high92.1Very high0 Ų048.3 Ų48.30%029%0.289CS..EExtended strand (participates in β ladder)trans-115.2139.7-180-68.5-90.1000109.9L163 P164 L231 F232 A233 I253 F254 V256 E259L163-F261 HydrophobicContact CB-CE1 4.33Å; L163-F261 HydrophobicContact CB-CZ 4.31Å; L163-F261 HydrophobicContact CD1-CE2 4.44Å; L163-F261 HydrophobicContact CD1-CZ 4.49Å; L163-F261 HydrophobicContact CD2-CD1 4.4Å; L163-F261 HydrophobicContact CD2-CE1 4.42Å; P164-F261 HydrophobicContact CG-CE1 4.12Å; L231-F261 HydrophobicContact CD2-CD1 3.91Å; F232-F261 WeakPolarHBondContact O-CA 3.47Å; A233-F261 HydrophobicContact CB-CD1 4.13Å; A233-F261 HydrophobicContact CB-CE1 3.84Å; A233-F261 HydrophobicContact CB-CZ 4.41Å; I253-F261 CarbonylContact C-O 3.56Å; I253-F261 VanDerWaalsContact CA-O 3.28Å; I253-F261 WeakPolarHBondContact CA-O 3.42Å; F254-F261 HydrophobicContact CD1-CB 4.14Å; F254-F261 HydrophobicContact CD2-CB 4.4Å; F254-F261 HydrophobicContact CE1-CB 3.63Å; F254-F261 HydrophobicContact CE2-CB 3.91Å; F254-F261 HydrophobicContact CE2-CD2 4.25Å; F254-F261 HydrophobicContact CE2-CG 4.25Å; F254-F261 HydrophobicContact CZ-CB 3.51Å; F254-F261 HydrophobicContact CZ-CG 4.1Å; F254-F261 PolarHBondContact N-O 2.95Å; F254-F261 PolarHBondContact O-N 2.92Å; V256-F261 HydrophobicContact CB-CD2 4.13Å; V256-F261 HydrophobicContact CB-CE2 3.87Å; V256-F261 HydrophobicContact CG2-CD2 4.09Å; V256-F261 HydrophobicContact CG2-CE2 4.26Å; E259-F261 HydrophobicContact CB-CE2 3.76Å; E259-F261 HydrophobicContact CB-CZ 4.24Å
262A92.6Very high92.5Very high0 Ų045 Ų450%027%0.273CS..EExtended strand (participates in β ladder)trans-116.2143.3174.600000110.8L231 F232 K234 N252 I253L231-A262 WeakPolarHBondContact CA-O 3.1Å; F232-A262 HydrophobicContact CE1-CB 4.16Å; F232-A262 HydrophobicContact CE2-CB 3.99Å; F232-A262 HydrophobicContact CZ-CB 3.77Å; F232-A262 PolarHBondContact N-O 2.83Å; F232-A262 VanDerWaalsContact N-O 3.1Å; F232-A262 PolarHBondContact O-N 2.88Å; K234-A262 HydrophobicContact CD-CB 4.03Å; K234-A262 HydrophobicContact CG-CB 3.88Å; N252-A262 CarbonylContact O-C 3.57Å; N252-A262 WeakPolarHBondContact O-CA 3.29Å; I253-A262 HydrophobicContact CG1-CB 4.28Å
263V95.3Very high92.8Very high2 Ų251.3 Ų51.31%0.01230%0.301CS..EExtended strand (participates in β ladder)trans-120.4124.3170.7-173.40000109.9L182 L194 L196 W229 R230 L231 N252 F254L182-V263 HydrophobicContact CD1-CG2 4.19Å; L194-V263 HydrophobicContact CD1-CB 3.99Å; L194-V263 HydrophobicContact CD1-CG2 3.55Å; L196-V263 HydrophobicContact CD1-CG1 4.24Å; L196-V263 HydrophobicContact CD2-CB 4.41Å; L196-V263 HydrophobicContact CD2-CG1 3.86Å; W229-V263 HydrophobicContact CB-CG1 4.15Å; R230-V263 VanDerWaalsContact O-CA 3.28Å; R230-V263 WeakPolarHBondContact O-CA 3.44Å; L231-V263 HydrophobicContact CB-CG2 4.08Å; L231-V263 HydrophobicContact CD1-CG2 3.92Å; L231-V263 HydrophobicContact CG-CG2 3.89Å; N252-V263 PolarHBondContact N-O 2.82Å; N252-V263 PolarHBondContact ND2-O 2.8Å; N252-V263 PolarHBondContact O-N 3.22Å; F254-V263 HydrophobicContact CE1-CG2 3.97Å
264T94.9Very high93Very high13 Ų1351 Ų518%0.0830%0.3CS..EExtended strand (participates in β ladder)trans-122148.1177.153.60000110.8W229 R230 F232 E251W229-T264 CarbonylContact C-O 3.59Å; W229-T264 VanDerWaalsContact CA-O 3.27Å; W229-T264 WeakPolarHBondContact CA-O 3.48Å; R230-T264 PolarHBondContact N-O 2.81Å; R230-T264 PolarHBondContact O-N 3.24Å; F232-T264 HydrophobicContact CE1-CG2 4.34Å; E251-T264 HydrophobicContact CB-CG2 4.33Å; E251-T264 HydrophobicContact CG-CG2 3.67Å
265L94.9Very high93.2Very high53 Ų5355 Ų5528%0.27732%0.315SS..EExtended strand (participates in β ladder)trans-76.2120.9166.5179.967.2000107.8R227 W229 V268R227-L265 HydrophobicContact CB-CD1 3.95Å; R227-L265 HydrophobicContact CG-CD1 4.35Å; W229-L265 HydrophobicContact CD2-CD1 3.94Å; W229-L265 HydrophobicContact CE3-CB 3.84Å; W229-L265 HydrophobicContact CE3-CD1 3.83Å; W229-L265 HydrophobicContact CE3-CG 4.45Å; W229-L265 HydrophobicContact CH2-CD1 3.99Å; W229-L265 HydrophobicContact CZ2-CD1 4.1Å; W229-L265 HydrophobicContact CZ3-CB 3.78Å; W229-L265 HydrophobicContact CZ3-CD1 3.87Å; W229-L265 HydrophobicContact CZ3-CG 4.32Å; L265-V268 HydrophobicContact CD2-CG2 4.01Å
266E93.6Very high93.5Very high72 Ų7248.9 Ų48.934%0.33629%0.286SS..EExtended strand (participates in β ladder)trans-84.6-55.5176.9-175.478.7174.700110.5W216 V228W216-E266 HydrophobicContact CH2-CG 4.14Å; W216-E266 HydrophobicContact CZ3-CB 4Å; W216-E266 HydrophobicContact CZ3-CG 3.75Å; V228-E266 WeakPolarHBondContact O-CB 3.49Å; V228-E266 PolarHBondContact O-N 3.12Å
267T95.3Very high93.8Very high31 Ų3149.5 Ų49.519%0.1929%0.289CS..EExtended strand (participates in β ladder)trans-150.7159-172.8-171.40000112.2V228 L269 W318V228-T267 HydrophobicContact CB-CG2 3.7Å; V228-T267 HydrophobicContact CG2-CG2 3.82Å; V228-T267 PolarHBondContact N-O 2.93Å; V228-T267 PolarHBondContact O-N 3.4Å; T267-L269 HydrophobicContact CG2-CD2 3.84Å; T267-L269 HydrophobicContact CG2-CG 4.33Å; T267-W318 HydrophobicContact CG2-CB 4.36Å; T267-W318 VanDerWaalsContact CG2-CD1 3.47Å; T267-W318 HydrophobicContact CG2-CD2 3.89Å; T267-W318 HydrophobicContact CG2-CG 3.65Å
268V96.9Very high94.3Very high65 Ų6545 Ų4539%0.39426%0.258SS..EExtended strand (participates in β ladder)trans-120.6117.5170.3-174.10000107.4L225 I226 R227 L265L225-V268 HydrophobicContact CB-CG1 4.33Å; L225-V268 HydrophobicContact CD1-CG1 4.26Å; L225-V268 HydrophobicContact CD2-CG1 4.34Å; I226-V268 CarbonylContact O-C 3.58Å; I226-V268 WeakPolarHBondContact O-CA 3.39Å; R227-V268 HydrophobicContact CG-CG1 4.29Å; R227-V268 HydrophobicContact CG-CG2 4.24Å; L265-V268 HydrophobicContact CD2-CG2 4.01Å
269L97.8Very high95Very high6 Ų641.9 Ų41.93%0.03122%0.224CC..EExtended strand (participates in β ladder)trans-94.6123.5179.6-45.7173.8000108.7I226 V228 T267 L297 W309 W318I226-L269 HydrophobicContact CB-CB 4.14Å; I226-L269 HydrophobicContact CB-CD1 4.34Å; I226-L269 HydrophobicContact CG2-CD1 4.21Å; I226-L269 PolarHBondContact N-O 3.33Å; I226-L269 VanDerWaalsContact N-O 3.1Å; I226-L269 PolarHBondContact O-N 2.93Å; V228-L269 HydrophobicContact CG2-CD1 4.23Å; T267-L269 HydrophobicContact CG2-CD2 3.84Å; T267-L269 HydrophobicContact CG2-CG 4.33Å; L269-L297 HydrophobicContact CD1-CD2 3.99Å; L269-W309 HydrophobicContact CB-CD2 4.2Å; L269-W309 HydrophobicContact CB-CE3 4.14Å; L269-W309 HydrophobicContact CB-CH2 4.19Å; L269-W309 HydrophobicContact CB-CZ2 4.23Å; L269-W309 HydrophobicContact CB-CZ3 4.14Å; L269-W309 HydrophobicContact CD1-CB 3.98Å; L269-W309 HydrophobicContact CD1-CD2 3.85Å; L269-W309 HydrophobicContact CD1-CE3 4.27Å; L269-W309 HydrophobicContact CD1-CG 3.72Å; L269-W309 HydrophobicContact CD2-CE3 4.18Å; L269-W309 HydrophobicContact CG-CD2 4.43Å; L269-W309 HydrophobicContact CG-CE3 4.43Å; L269-W318 HydrophobicContact CD1-CE3 4.23Å; L269-W318 HydrophobicContact CD2-CB 3.51Å; L269-W318 HydrophobicContact CD2-CD2 4.17Å; L269-W318 HydrophobicContact CD2-CE3 4.12Å; L269-W318 HydrophobicContact CD2-CG 3.96Å
270A95.9Very high95.4Very high70 Ų7038.9 Ų38.958%0.57921%0.21SC*.EExtended strand (participates in β ladder)trans-125120.8178.800000108.7L225L225-A270 HydrophobicContact CD2-CB 3.59Å
271G94.3Very high95.7Very high26 Ų2635.6 Ų35.627%0.26819%0.194SC..  trans-169.7-27179.200000113.5R323G271-R323 PolarHBondContact O-NH2 3.23Å
272H96.9Very high95.7Very high14 Ų1436.8 Ų36.87%0.06520%0.2CC..  trans-75.3147.3172.7-73.4-60000112.3V276 S299 S301 D303 T305 I307H272-V276 HydrophobicContact CB-CG2 3.79Å; H272-S299 PolarHBondContact NE2-OG 2.94Å; H272-S301 VanDerWaalsContact CE1-CB 3.43Å; H272-S301 WeakPolarHBondContact CE1-CB 3.41Å; H272-S301 WeakPolarHBondContact ND1-CB 3.14Å; H272-D303 VanDerWaalsContact CA-OD2 3.24Å; H272-D303 WeakPolarHBondContact CA-OD2 3.46Å; H272-D303 VanDerWaalsContact CB-OD2 3.3Å; H272-D303 WeakPolarHBondContact CB-OD2 3.44Å; H272-D303 IonicContact CG-OD2 2.84Å; H272-D303 IonicContact ND1-OD1 2.7Å; H272-D303 IonicContact ND1-OD2 2.9Å; H272-D303 PolarHBondContact ND1-OD2 3.47Å; H272-T305 PolarHBondContact CE1-O 3.41Å; H272-T305 PolarHBondContact CE1-OG1 2.82Å; H272-T305 VanDerWaalsContact CE1-OG1 3.29Å; H272-T305 PolarHBondContact ND1-OG1 3.4Å; H272-T305 VanDerWaalsContact ND1-OG1 3.12Å; H272-I307 VanDerWaalsContact CE1-CD1 3.42Å; H272-I307 WeakPolarHBondContact CE1-CD1 3.05Å
273E95.4Very high95.7Very high173 Ų17337.5 Ų37.581%0.80820%0.204SC*.SBendtrans-104.2-0-179.9-61.8-172.9167.700112.5D303E273-D303 HydrophobicContact CB-CB 4.39Å; E273-D303 PolarHBondContact N-OD2 2.91Å
274N96Very high95.3Very high64 Ų6438.3 Ų38.334%0.34221%0.21SC..SBendtrans-145.7-179.2178.1-150-52.7000110.2C224 V276 S301 M302 D303C224-N274 VanDerWaalsContact SG-CA 3.58Å; C224-N274 PolarHBondContact SG-O 2.98Å; C224-N274 VanDerWaalsContact SG-O 3.33Å; N274-V276 PolarHBondContact O-N 2.81Å; N274-S301 PolarHBondContact O-OG 3.38Å; N274-M302 HydrophobicContact CB-CB 4.19Å; N274-D303 HydrophobicContact CB-CB 3.84Å
275W97.1Very high94.7Very high102 Ų10239.6 Ų39.639%0.38622%0.219SC..  trans-50.6125.1179.6-62.2-14.8000111.9Q222 Y277 S301 M302Q222-W275 HydrophobicContact CB-CD2 4.49Å; Q222-W275 HydrophobicContact CB-CG 4.07Å; Q222-W275 HydrophobicContact CG-CB 4.31Å; Q222-W275 HydrophobicContact CG-CD2 4.04Å; Q222-W275 HydrophobicContact CG-CG 3.88Å; W275-Y277 HydrophobicContact CB-CD2 3.92Å; W275-Y277 HydrophobicContact CB-CE2 3.56Å; W275-Y277 HydrophobicContact CD2-CE2 4.29Å; W275-Y277 AromaticContact CE3-CE2 3.68Å; W275-Y277 HydrophobicContact CE3-CE2 3.68Å; W275-Y277 AromaticContact CE3-CZ 3.85Å; W275-Y277 HydrophobicContact CG-CE2 4.32Å; W275-Y277 WeakPolarHBondContact CZ3-OH 3.43Å; W275-S301 WeakPolarHBondContact O-CA 3.44Å; W275-S301 PolarHBondContact O-OG 3.2Å; W275-M302 HydrophobicContact CB-CG 4.49Å; W275-M302 PolarHBondContact O-N 3.02Å
276V97.9Very high94Very high0 Ų041.3 Ų41.30%023%0.232CC..EExtended strand (participates in β ladder)trans-89.1118172.4-170.40000107.7R204 C220 S221 I226 H272 N274 A300R204-V276 WeakPolarHBondContact CB-O 3.34Å; C220-V276 HydrophobicContact CB-CB 3.94Å; C220-V276 HydrophobicContact CB-CG1 3.6Å; S221-V276 PolarHBondContact O-N 3.17Å; I226-V276 HydrophobicContact CD1-CG1 4.19Å; I226-V276 HydrophobicContact CG1-CG1 4.07Å; I226-V276 HydrophobicContact CG1-CG2 4.47Å; H272-V276 HydrophobicContact CB-CG2 3.79Å; N274-V276 PolarHBondContact O-N 2.81Å; V276-A300 WeakPolarHBondContact CG1-O 3.01Å
277Y95.3Very high93.1Very high14 Ų1443.6 Ų43.66%0.05524%0.241CC..EExtended strand (participates in β ladder)trans-103.2-33.9-175.6-88.6-99.5000113.6P19 R204 W275 A300 M302 Y335P19-Y277 HydrophobicContact CB-CD1 4.36Å; P19-Y277 HydrophobicContact CG-CD1 3.7Å; P19-Y277 HydrophobicContact CG-CE1 4.26Å; R204-Y277 VanDerWaalsContact NH1-CE1 3.35Å; R204-Y277 PolarHBondContact NH1-OH 2.92Å; W275-Y277 HydrophobicContact CB-CD2 3.92Å; W275-Y277 HydrophobicContact CB-CE2 3.56Å; W275-Y277 HydrophobicContact CD2-CE2 4.29Å; W275-Y277 AromaticContact CE3-CE2 3.68Å; W275-Y277 HydrophobicContact CE3-CE2 3.68Å; W275-Y277 AromaticContact CE3-CZ 3.85Å; W275-Y277 HydrophobicContact CG-CE2 4.32Å; W275-Y277 WeakPolarHBondContact CZ3-OH 3.43Å; Y277-A300 PolarHBondContact N-O 3.02Å; Y277-M302 HydrophobicContact CD2-CG 3.58Å; Y277-M302 HydrophobicContact CE2-CG 3.38Å; Y277-M302 HydrophobicContact CE2-SD 4.34Å; Y277-Y335 CarbonylContact C-O 3.6Å; Y277-Y335 WeakPolarHBondContact CB-O 3.23Å; Y277-Y335 AromaticContact CD1-CD1 3.52Å; Y277-Y335 HydrophobicContact CD1-CD1 3.52Å; Y277-Y335 AromaticContact CD1-CE1 3.84Å; Y277-Y335 HydrophobicContact CD1-CE1 3.84Å; Y277-Y335 HydrophobicContact CD2-CD1 4.49Å; Y277-Y335 AromaticContact CE1-CD1 3.67Å; Y277-Y335 HydrophobicContact CE1-CD1 3.67Å; Y277-Y335 AromaticContact CE1-CE1 3.45Å; Y277-Y335 HydrophobicContact CE1-CE1 3.45Å; Y277-Y335 VanDerWaalsContact CE1-CE1 3.45Å; Y277-Y335 AromaticContact CG-CD1 3.92Å; Y277-Y335 HydrophobicContact CG-CD1 3.92Å; Y277-Y335 HydrophobicContact CG-CE1 4.45Å; Y277-Y335 AromaticContact CZ-CE1 3.91Å
278G94.8Very high92.2Very high10 Ų1045.2 Ų45.210%0.10326%0.264CS..EExtended strand (participates in β ladder)trans-126.7143.6-177.200000111.4S299 A300G278-S299 WeakPolarHBondContact O-CA 3.17Å; G278-A300 PolarHBondContact N-O 3.26Å; G278-A300 PolarHBondContact O-N 2.84Å
279I97.4Very high91.1Very high12 Ų1250.8 Ų50.86%0.06229%0.291CS..EExtended strand (participates in β ladder)trans-134.6148.417045.8170.7000107.6E207 A218 C220 I226 L297 L298E207-I279 HydrophobicContact CB-CD1 4.43Å; A218-I279 VanDerWaalsContact C-CD1 3.48Å; A218-I279 HydrophobicContact CB-CD1 3.66Å; A218-I279 VanDerWaalsContact O-CD1 3.27Å; A218-I279 WeakPolarHBondContact O-CD1 3.4Å; C220-I279 HydrophobicContact CB-CD1 4.39Å; C220-I279 HydrophobicContact CB-CG1 4.46Å; C220-I279 HydrophobicContact CB-CG2 3.6Å; I226-I279 HydrophobicContact CD1-CG2 4.34Å; I226-I279 HydrophobicContact CG1-CG2 4.38Å; I226-I279 HydrophobicContact CG2-CG2 4.31Å; I279-L297 HydrophobicContact CB-CD1 4.26Å; I279-L298 CarbonylContact C-O 3.51Å; I279-L298 VanDerWaalsContact CA-O 3.24Å; I279-L298 WeakPolarHBondContact CA-O 3.43Å
280H97.6Very high90.1Very high19 Ų1953.3 Ų53.39%0.08831%0.309CS..EExtended strand (participates in β ladder)trans-151.5129.2174.8-167.257.3000111.5E207 L298 M339E207-H280 IonicContact OE1-CE1 3.53Å; E207-H280 IonicContact OE1-ND1 3.67Å; E207-H280 PolarHBondContact OE1-ND1 2.92Å; E207-H280 VanDerWaalsContact OE2-CA 3.31Å; E207-H280 WeakPolarHBondContact OE2-CA 3.3Å; E207-H280 IonicContact OE2-CE1 2.99Å; E207-H280 IonicContact OE2-CG 2.68Å; E207-H280 IonicContact OE2-ND1 2.92Å; E207-H280 PolarHBondContact OE2-ND1 3.1Å; H280-L298 PolarHBondContact N-O 3.31Å; H280-L298 PolarHBondContact O-N 3.04Å; H280-M339 PolarHBondContact CD2-N 2.99Å; H280-M339 WeakPolarHBondContact O-CE 3.36Å
281W96.5Very high89.3Confident1 Ų153.8 Ų53.80%0.00431%0.305CS..EExtended strand (participates in β ladder)trans-77.6149.5173.9-71.2108.5000110.9E207 A209 W216 A218 V228 P283 L295 L297 W318E207-W281 PolarHBondContact O-NE1 3.18Å; E207-W281 WeakPolarHBondContact OE1-CB 3.45Å; E207-W281 PolarHBondContact OE1-N 2.81Å; A209-W281 HydrophobicContact CB-CB 4.02Å; A209-W281 HydrophobicContact CB-CD2 3.67Å; A209-W281 HydrophobicContact CB-CE3 4.29Å; A209-W281 HydrophobicContact CB-CG 3.53Å; W216-W281 HydrophobicContact CB-CZ2 4.22Å; A218-W281 HydrophobicContact CB-CZ2 3.59Å; V228-W281 HydrophobicContact CG1-CH2 4.06Å; V228-W281 HydrophobicContact CG1-CZ2 4.23Å; V228-W281 HydrophobicContact CG2-CH2 4.42Å; W281-P283 VanDerWaalsContact O-CD 3.29Å; W281-P283 WeakPolarHBondContact O-CD 3.29Å; W281-L295 HydrophobicContact CZ3-CD2 4.42Å; W281-L297 HydrophobicContact CD2-CD1 3.69Å; W281-L297 HydrophobicContact CE3-CB 3.87Å; W281-L297 HydrophobicContact CE3-CD1 3.93Å; W281-L297 HydrophobicContact CE3-CG 4.47Å; W281-L297 HydrophobicContact CG-CD1 4.11Å; W281-L297 HydrophobicContact CH2-CB 4.17Å; W281-L297 HydrophobicContact CH2-CD1 4.36Å; W281-L297 HydrophobicContact CH2-CD2 4.32Å; W281-L297 HydrophobicContact CZ2-CD1 4.16Å; W281-L297 HydrophobicContact CZ2-CD2 4.46Å; W281-L297 HydrophobicContact CZ3-CB 3.68Å; W281-L297 HydrophobicContact CZ3-CD1 4.26Å; W281-L297 HydrophobicContact CZ3-CG 4.42Å; W281-W318 AromaticContact CH2-CH2 3.68Å; W281-W318 HydrophobicContact CH2-CH2 3.68Å; W281-W318 HydrophobicContact CH2-CZ2 4.42Å; W281-W318 HydrophobicContact CH2-CZ3 4.46Å; W281-W318 AromaticContact CZ3-CH2 3.69Å; W281-W318 HydrophobicContact CZ3-CH2 3.69Å; W281-W318 HydrophobicContact CZ3-CZ3 4.33Å
282Q94.1Very high88.9Confident26 Ų2656.6 Ų56.612%0.12131%0.311CS..PPolyproline II helixtrans-60.7124.8169.5-178.1174.3-1.300107.8Q293 K296 M339Q282-Q293 VanDerWaalsContact O-CG 3.22Å; Q282-Q293 WeakPolarHBondContact O-CG 3.27Å; Q282-Q293 PolarHBondContact O-NE2 2.9Å; Q282-K296 HydrophobicContact CB-CB 4.01Å; Q282-K296 PolarHBondContact N-O 2.76Å; Q282-M339 VanDerWaalsContact CA-CE 3.47Å; Q282-M339 HydrophobicContact CB-CE 4.01Å; Q282-M339 HydrophobicContact CB-SD 4.31Å
283P91.1Very high88.5Confident14 Ų1456.9 Ų56.99%0.09131%0.312CS..PPolyproline II helixtrans-59147.8-178.2-26.535.4000111.6W281W281-P283 VanDerWaalsContact O-CD 3.29Å; W281-P283 WeakPolarHBondContact O-CD 3.29Å
284P88.6Confident88.1Confident19 Ų1951 Ų5112%0.12329%0.29CS..PPolyproline II helixtrans-62.5144.917413-17.6000110.9R26 V291 E292 Q293R26-P284 PolarHBondContact NH1-O 3.4Å; P284-V291 HydrophobicContact CB-CG1 3.75Å; P284-E292 WeakPolarHBondContact CA-O 3.32Å; P284-Q293 HydrophobicContact CB-CB 3.89Å; P284-Q293 HydrophobicContact CB-CG 4.07Å; P284-Q293 HydrophobicContact CG-CG 4.35Å
285S82.1Confident87.9Confident40 Ų4048.6 Ų48.628%0.2828%0.277SS..EExtended strand (participates in β ladder)trans-117.9143.7178.264.60000109.9E292S285-E292 PolarHBondContact N-O 2.92Å; S285-E292 PolarHBondContact O-N 3.17Å; S285-E292 PolarHBondContact OG-O 2.76Å
286V79.6Confident87.8Confident89 Ų8947.5 Ų47.554%0.53928%0.276SS..EExtended strand (participates in β ladder)trans-84.1115.4173.4-175.90000108C70 V291C70-V286 HydrophobicContact CB-CG2 4.22Å; V286-V291 HydrophobicContact CG2-CG2 4.48Å
287K74.9Confident87.8Confident120 Ų12047.5 Ų47.552%0.52228%0.276SS..EExtended strand (participates in β ladder)trans-116.1105.1173.9-70.3-172.5-162.31550109.5D289 S290 E292K287-D289 PolarHBondContact O-N 3.17Å; K287-S290 PolarHBondContact N-O 2.88Å; K287-S290 PolarHBondContact O-N 3.24Å; K287-S290 PolarHBondContact O-OG 3.47Å; K287-E292 WeakPolarHBondContact CD-OE2 3.13Å; K287-E292 IonicContact NZ-OE2 2.88Å; K287-E292 PolarHBondContact NZ-OE2 3.2Å
288G76.6Confident88Confident66 Ų6646.9 Ų46.968%0.6827%0.273SS*.THydrogen-bonded Turntrans64.5-123.9-173.300000110.7
289D73.8Confident88.1Confident181 Ų18146.4 Ų46.497%0.96827%0.268SS*.THydrogen-bonded Turntrans-94.9-0.3179.9-64.9-29000113.5K287K287-D289 PolarHBondContact O-N 3.17Å
290S75.8Confident88.1Confident59 Ų5945.8 Ų45.841%0.41327%0.265SS..EExtended strand (participates in β ladder)trans-115.2141.8-178.153.90000113K287K287-S290 PolarHBondContact N-O 2.88Å; K287-S290 PolarHBondContact O-N 3.24Å; K287-S290 PolarHBondContact O-OG 3.47Å
291V80.2Confident88.1Confident80 Ų8044.9 Ų44.949%0.48526%0.261SS..EExtended strand (participates in β ladder)trans-86.7121.7169.6179.10000108.1C70 P284 V286C70-V291 VanDerWaalsContact SG-CG1 3.56Å; P284-V291 HydrophobicContact CB-CG1 3.75Å; V286-V291 HydrophobicContact CG2-CG2 4.48Å
292E84.3Confident88Confident85 Ų8546.2 Ų46.240%0.39727%0.268SS..EExtended strand (participates in β ladder)trans-122128.8175.7-72.6-176.6179.800110.2P284 S285 K287P284-E292 WeakPolarHBondContact CA-O 3.32Å; S285-E292 PolarHBondContact N-O 2.92Å; S285-E292 PolarHBondContact O-N 3.17Å; S285-E292 PolarHBondContact OG-O 2.76Å; K287-E292 WeakPolarHBondContact CD-OE2 3.13Å; K287-E292 IonicContact NZ-OE2 2.88Å; K287-E292 PolarHBondContact NZ-OE2 3.2Å
293Q89.2Confident88Confident20 Ų2046.6 Ų46.69%0.09327%0.27CS..  trans-105.1131.4169.2-160.1167.5-1.500110.6N210 K211 Q282 P284N210-Q293 WeakPolarHBondContact O-CB 3.38Å; N210-Q293 PolarHBondContact O-OE1 3.42Å; K211-Q293 WeakPolarHBondContact CD-O 3.38Å; Q282-Q293 VanDerWaalsContact O-CG 3.22Å; Q282-Q293 WeakPolarHBondContact O-CG 3.27Å; Q282-Q293 PolarHBondContact O-NE2 2.9Å; P284-Q293 HydrophobicContact CB-CB 3.89Å; P284-Q293 HydrophobicContact CB-CG 4.07Å; P284-Q293 HydrophobicContact CG-CG 4.35Å
294S87.8Confident88.2Confident49 Ų4947.9 Ų47.934%0.34327%0.274SS..  trans-81.3142.9173.3-1600000110.5K296S294-K296 PolarHBondContact O-N 2.9Å
295L92.2Very high88.5Confident14 Ų1448.2 Ų48.27%0.07328%0.276CS..  trans-83.453.4173.9-62.4179.7000110.6K211 W216 W281 P311 W318K211-L295 HydrophobicContact CB-CD2 4.07Å; K211-L295 HydrophobicContact CD-CD1 3.81Å; K211-L295 HydrophobicContact CD-CD2 3.72Å; K211-L295 HydrophobicContact CD-CG 3.41Å; K211-L295 VanDerWaalsContact CD-CG 3.41Å; W216-L295 HydrophobicContact CB-CD2 4.46Å; W216-L295 HydrophobicContact CD2-CD1 4.34Å; W216-L295 HydrophobicContact CD2-CD2 3.98Å; W216-L295 HydrophobicContact CG-CD2 3.89Å; W216-L295 HydrophobicContact CH2-CD1 4.23Å; W216-L295 HydrophobicContact CZ2-CD1 3.98Å; W281-L295 HydrophobicContact CZ3-CD2 4.42Å; L295-P311 HydrophobicContact CB-CG 4.27Å; L295-P311 WeakPolarHBondContact O-CD 3.4Å; L295-W318 HydrophobicContact CB-CH2 4.16Å; L295-W318 HydrophobicContact CB-CZ2 4.44Å
296K94.8Very high89.2Confident80 Ų8046.4 Ų46.435%0.34826%0.263SS..  trans-101.8125.5169.4-60.4-166-179.9175.80108.3Q282 S294 L308 W309 M321Q282-K296 HydrophobicContact CB-CB 4.01Å; Q282-K296 PolarHBondContact N-O 2.76Å; S294-K296 PolarHBondContact O-N 2.9Å; K296-L308 HydrophobicContact CB-CD1 4.24Å; K296-W309 CarbonylContact C-O 3.58Å; K296-W309 VanDerWaalsContact CA-O 3.29Å; K296-W309 WeakPolarHBondContact CA-O 3.42Å; K296-M321 HydrophobicContact CB-CE 4.2Å; K296-M321 HydrophobicContact CD-CE 3.63Å; K296-M321 HydrophobicContact CD-SD 4.48Å; K296-M321 HydrophobicContact CG-CE 3.78Å
297L97.7Very high90.1Very high0 Ų042.1 Ų42.10%024%0.238CC..EExtended strand (participates in β ladder)trans-116.1125.7-178.4-179.166.8000108.6A218 I226 V228 L269 I279 W281 W309 W318A218-L297 HydrophobicContact CB-CD1 3.78Å; A218-L297 HydrophobicContact CB-CD2 3.78Å; A218-L297 HydrophobicContact CB-CG 4.47Å; I226-L297 HydrophobicContact CG2-CD2 3.87Å; V228-L297 HydrophobicContact CG2-CD2 4.25Å; L269-L297 HydrophobicContact CD1-CD2 3.99Å; I279-L297 HydrophobicContact CB-CD1 4.26Å; W281-L297 HydrophobicContact CD2-CD1 3.69Å; W281-L297 HydrophobicContact CE3-CB 3.87Å; W281-L297 HydrophobicContact CE3-CD1 3.93Å; W281-L297 HydrophobicContact CE3-CG 4.47Å; W281-L297 HydrophobicContact CG-CD1 4.11Å; W281-L297 HydrophobicContact CH2-CB 4.17Å; W281-L297 HydrophobicContact CH2-CD1 4.36Å; W281-L297 HydrophobicContact CH2-CD2 4.32Å; W281-L297 HydrophobicContact CZ2-CD1 4.16Å; W281-L297 HydrophobicContact CZ2-CD2 4.46Å; W281-L297 HydrophobicContact CZ3-CB 3.68Å; W281-L297 HydrophobicContact CZ3-CD1 4.26Å; W281-L297 HydrophobicContact CZ3-CG 4.42Å; L297-W309 HydrophobicContact CB-CB 4.34Å; L297-W309 PolarHBondContact N-O 3.35Å; L297-W309 VanDerWaalsContact O-CD1 3.31Å; L297-W309 PolarHBondContact O-N 2.88Å; L297-W318 HydrophobicContact CB-CZ3 4.22Å
298L98.1Very high91.1Very high0 Ų037 Ų370%022%0.216CC..EExtended strand (participates in β ladder)trans-96.7141.8172.4-17361.6000109.1I279 H280 M306 I307 L308 C337 M339 I346I279-L298 CarbonylContact C-O 3.51Å; I279-L298 VanDerWaalsContact CA-O 3.24Å; I279-L298 WeakPolarHBondContact CA-O 3.43Å; H280-L298 PolarHBondContact N-O 3.31Å; H280-L298 PolarHBondContact O-N 3.04Å; L298-M306 HydrophobicContact CD1-CB 4.45Å; L298-M306 HydrophobicContact CD1-CE 3.65Å; L298-M306 HydrophobicContact CD2-CE 3.44Å; L298-M306 VanDerWaalsContact CD2-CE 3.44Å; L298-M306 HydrophobicContact CG-CE 3.65Å; L298-I307 CarbonylContact C-O 3.6Å; L298-I307 WeakPolarHBondContact CA-O 3.15Å; L298-L308 HydrophobicContact CB-CD1 4.22Å; L298-L308 HydrophobicContact CD1-CB 4.28Å; L298-L308 HydrophobicContact CD1-CD1 4.22Å; L298-C337 HydrophobicContact CD2-CB 3.7Å; L298-C337 HydrophobicContact CG-CB 3.83Å; L298-M339 HydrophobicContact CB-CE 3.57Å; L298-M339 HydrophobicContact CB-CG 4.2Å; L298-M339 HydrophobicContact CB-SD 3.99Å; L298-M339 HydrophobicContact CD2-CE 4.49Å; L298-M339 HydrophobicContact CD2-CG 3.45Å; L298-M339 VanDerWaalsContact CD2-CG 3.45Å; L298-M339 HydrophobicContact CD2-SD 4.19Å; L298-M339 HydrophobicContact CG-CG 4.48Å; L298-I346 HydrophobicContact CD1-CG2 4.42Å; L298-I346 HydrophobicContact CD2-CB 3.96Å; L298-I346 HydrophobicContact CD2-CG2 3.92Å
299S98.3Very high92.1Very high0 Ų034.4 Ų34.40%019%0.185CC..EExtended strand (participates in β ladder)trans-130.9150.4173.262.60000111.9H272 G278 M306 I307 W309H272-S299 PolarHBondContact NE2-OG 2.94Å; G278-S299 WeakPolarHBondContact O-CA 3.17Å; S299-M306 CarbonylContact O-C 3.52Å; S299-M306 WeakPolarHBondContact O-CA 3.25Å; S299-M306 WeakPolarHBondContact O-CB 3.38Å; S299-I307 PolarHBondContact N-O 2.97Å; S299-I307 PolarHBondContact O-N 3.33Å; S299-I307 PolarHBondContact OG-O 2.95Å; S299-W309 PolarHBondContact OG-NE1 3.46Å
300A97.6Very high93.1Very high0 Ų025.8 Ų25.80%014%0.139CC..EExtended strand (participates in β ladder)trans-130136.8177.700000111.2V276 Y277 G278 M306 F334 C337V276-A300 WeakPolarHBondContact CG1-O 3.01Å; Y277-A300 PolarHBondContact N-O 3.02Å; G278-A300 PolarHBondContact N-O 3.26Å; G278-A300 PolarHBondContact O-N 2.84Å; A300-M306 HydrophobicContact CB-CG 3.98Å; A300-F334 HydrophobicContact CB-CB 3.94Å; A300-C337 HydrophobicContact CB-CB 3.83Å
301S97.1Very high93.9Very high0 Ų025.2 Ų25.20%013%0.134CC..EExtended strand (participates in β ladder)trans-134.2156.7-172.8171.60000113.1H272 N274 W275 D303 K304 T305 F334H272-S301 VanDerWaalsContact CE1-CB 3.43Å; H272-S301 WeakPolarHBondContact CE1-CB 3.41Å; H272-S301 WeakPolarHBondContact ND1-CB 3.14Å; N274-S301 PolarHBondContact O-OG 3.38Å; W275-S301 WeakPolarHBondContact O-CA 3.44Å; W275-S301 PolarHBondContact O-OG 3.2Å; S301-D303 VanDerWaalsContact CB-OD1 3.24Å; S301-D303 WeakPolarHBondContact CB-OD1 3.3Å; S301-D303 PolarHBondContact O-N 3.28Å; S301-D303 PolarHBondContact OG-N 2.94Å; S301-D303 PolarHBondContact OG-OD1 3.18Å; S301-D303 PolarHBondContact OG-OD2 2.97Å; S301-K304 PolarHBondContact O-N 2.63Å; S301-T305 PolarHBondContact N-O 3.14Å; S301-F334 CarbonylContact C-O 3.5Å; S301-F334 PolarHBondContact O-N 3.46Å
302M95.3Very high94.4Very high29 Ų2925.9 Ų25.914%0.14313%0.132CC..THydrogen-bonded Turntrans-67.9-7.2172.4-75.1-65-70.200113.8N274 W275 Y277 K304 L332 G333 F351N274-M302 HydrophobicContact CB-CB 4.19Å; W275-M302 HydrophobicContact CB-CG 4.49Å; W275-M302 PolarHBondContact O-N 3.02Å; Y277-M302 HydrophobicContact CD2-CG 3.58Å; Y277-M302 HydrophobicContact CE2-CG 3.38Å; Y277-M302 HydrophobicContact CE2-SD 4.34Å; M302-K304 PolarHBondContact O-N 3.19Å; M302-L332 HydrophobicContact CE-CB 4.02Å; M302-L332 HydrophobicContact CE-CD2 4.46Å; M302-G333 WeakPolarHBondContact O-CA 3.39Å; M302-G333 PolarHBondContact O-N 2.91Å; M302-F351 HydrophobicContact CE-CD2 3.72Å; M302-F351 HydrophobicContact CE-CE2 4.05Å; M302-F351 HydrophobicContact SD-CD2 4.15Å
303D94.2Very high94.4Very high33 Ų3331.2 Ų31.218%0.17616%0.157CC..THydrogen-bonded Turntrans-76.15.117163.522.6000114.1H272 E273 N274 S301 T305H272-D303 VanDerWaalsContact CA-OD2 3.24Å; H272-D303 WeakPolarHBondContact CA-OD2 3.46Å; H272-D303 VanDerWaalsContact CB-OD2 3.3Å; H272-D303 WeakPolarHBondContact CB-OD2 3.44Å; H272-D303 IonicContact CG-OD2 2.84Å; H272-D303 IonicContact ND1-OD1 2.7Å; H272-D303 IonicContact ND1-OD2 2.9Å; H272-D303 PolarHBondContact ND1-OD2 3.47Å; E273-D303 HydrophobicContact CB-CB 4.39Å; E273-D303 PolarHBondContact N-OD2 2.91Å; N274-D303 HydrophobicContact CB-CB 3.84Å; S301-D303 VanDerWaalsContact CB-OD1 3.24Å; S301-D303 WeakPolarHBondContact CB-OD1 3.3Å; S301-D303 PolarHBondContact O-N 3.28Å; S301-D303 PolarHBondContact OG-N 2.94Å; S301-D303 PolarHBondContact OG-OD1 3.18Å; S301-D303 PolarHBondContact OG-OD2 2.97Å; D303-T305 VanDerWaalsContact C-N 3.29Å; D303-T305 VanDerWaalsContact CG-OG1 3.29Å; D303-T305 WeakPolarHBondContact OD1-CA 3.3Å; D303-T305 WeakPolarHBondContact OD1-CB 3.24Å; D303-T305 PolarHBondContact OD1-N 3.12Å; D303-T305 PolarHBondContact OD1-OG1 2.86Å; D303-T305 PolarHBondContact OD2-OG1 3.25Å
304K94.1Very high94.1Very high41 Ų4138 Ų3818%0.17819%0.194CC..SBendtrans71.517-178.1-43.7-179.8-178.9-154.40114.7S301 M302 G325 E326 G328 G329 T331 F334S301-K304 PolarHBondContact O-N 2.63Å; M302-K304 PolarHBondContact O-N 3.19Å; K304-G325 WeakPolarHBondContact O-CA 3.16Å; K304-E326 HydrophobicContact CB-CB 4.34Å; K304-E326 HydrophobicContact CD-CB 4.44Å; K304-E326 PolarHBondContact O-N 3.29Å; K304-E326 VanDerWaalsContact O-N 3.15Å; K304-G328 PolarHBondContact NZ-O 3.32Å; K304-G328 VanDerWaalsContact NZ-O 3.1Å; K304-G329 PolarHBondContact NZ-O 2.92Å; K304-T331 WeakPolarHBondContact CE-O 3.31Å; K304-T331 PolarHBondContact NZ-O 2.77Å; K304-T331 PolarHBondContact NZ-OG1 3.03Å; K304-F334 VanDerWaalsContact C-CE2 3.46Å; K304-F334 WeakPolarHBondContact O-CE2 3.03Å
305T95.6Very high94.1Very high27 Ų2738.6 Ų38.617%0.16620%0.198CC..EExtended strand (participates in β ladder)trans-115150.6177.472.20000112.2H272 S301 D303 V324H272-T305 PolarHBondContact CE1-O 3.41Å; H272-T305 PolarHBondContact CE1-OG1 2.82Å; H272-T305 VanDerWaalsContact CE1-OG1 3.29Å; H272-T305 PolarHBondContact ND1-OG1 3.4Å; H272-T305 VanDerWaalsContact ND1-OG1 3.12Å; S301-T305 PolarHBondContact N-O 3.14Å; D303-T305 VanDerWaalsContact C-N 3.29Å; D303-T305 VanDerWaalsContact CG-OG1 3.29Å; D303-T305 WeakPolarHBondContact OD1-CA 3.3Å; D303-T305 WeakPolarHBondContact OD1-CB 3.24Å; D303-T305 PolarHBondContact OD1-N 3.12Å; D303-T305 PolarHBondContact OD1-OG1 2.86Å; D303-T305 PolarHBondContact OD2-OG1 3.25Å; T305-V324 CarbonylContact C-O 3.58Å; T305-V324 WeakPolarHBondContact CA-O 3.39Å
306M96.8Very high93.7Very high1 Ų140 Ų401%0.00522%0.216CC..EExtended strand (participates in β ladder)trans-118.5140.6162.3-72.8178.851.200109.6L298 S299 A300 R323 V324 F334 C337 I346 A348 W358L298-M306 HydrophobicContact CD1-CB 4.45Å; L298-M306 HydrophobicContact CD1-CE 3.65Å; L298-M306 HydrophobicContact CD2-CE 3.44Å; L298-M306 VanDerWaalsContact CD2-CE 3.44Å; L298-M306 HydrophobicContact CG-CE 3.65Å; S299-M306 CarbonylContact O-C 3.52Å; S299-M306 WeakPolarHBondContact O-CA 3.25Å; S299-M306 WeakPolarHBondContact O-CB 3.38Å; A300-M306 HydrophobicContact CB-CG 3.98Å; M306-R323 VanDerWaalsContact O-CA 3.31Å; M306-R323 WeakPolarHBondContact O-CA 3.24Å; M306-V324 HydrophobicContact CB-CG2 3.92Å; M306-V324 PolarHBondContact N-O 2.85Å; M306-V324 PolarHBondContact O-N 3.2Å; M306-F334 HydrophobicContact CG-CD2 3.79Å; M306-F334 HydrophobicContact CG-CE2 4.13Å; M306-F334 HydrophobicContact SD-CD2 4.43Å; M306-C337 HydrophobicContact CE-CB 3.32Å; M306-C337 HydrophobicContact SD-CB 4.06Å; M306-I346 HydrophobicContact CE-CB 4.39Å; M306-A348 HydrophobicContact CG-CB 4.46Å; M306-A348 VanDerWaalsContact SD-CA 3.57Å; M306-A348 HydrophobicContact SD-CB 3.19Å; M306-A348 WeakPolarHBondContact SD-CB 3.33Å; M306-W358 HydrophobicContact SD-CZ3 4.07Å
307I97.7Very high93.5Very high0 Ų042.3 Ų42.30%023%0.23CC..EExtended strand (participates in β ladder)trans-127.5128.9-177.6-55.7168.8000109.1H272 L298 S299 W309 E320 V322 R323H272-I307 VanDerWaalsContact CE1-CD1 3.42Å; H272-I307 WeakPolarHBondContact CE1-CD1 3.05Å; L298-I307 CarbonylContact C-O 3.6Å; L298-I307 WeakPolarHBondContact CA-O 3.15Å; S299-I307 PolarHBondContact N-O 2.97Å; S299-I307 PolarHBondContact O-N 3.33Å; S299-I307 PolarHBondContact OG-O 2.95Å; I307-W309 HydrophobicContact CB-CZ2 4.02Å; I307-W309 HydrophobicContact CD1-CH2 4.26Å; I307-W309 HydrophobicContact CD1-CZ2 3.63Å; I307-W309 HydrophobicContact CG1-CZ2 4.45Å; I307-W309 HydrophobicContact CG2-CD2 3.76Å; I307-W309 HydrophobicContact CG2-CE3 4.29Å; I307-W309 HydrophobicContact CG2-CG 4.21Å; I307-W309 HydrophobicContact CG2-CH2 4.18Å; I307-W309 HydrophobicContact CG2-CZ2 3.62Å; I307-W309 HydrophobicContact CG2-CZ3 4.48Å; I307-E320 HydrophobicContact CG2-CB 4.13Å; I307-E320 HydrophobicContact CG2-CG 3.75Å; I307-V322 CarbonylContact C-O 3.56Å; I307-V322 WeakPolarHBondContact CA-O 3.43Å; I307-R323 HydrophobicContact CG1-CB 4.45Å; I307-R323 HydrophobicContact CG1-CG 4.41Å
308L97.1Very high93.4Very high11 Ų1143.9 Ų43.96%0.05824%0.236CC..EExtended strand (participates in β ladder)trans-96.3115.2169.8-171.968.1000108.9K296 L298 M321 V322 M339 W366K296-L308 HydrophobicContact CB-CD1 4.24Å; L298-L308 HydrophobicContact CB-CD1 4.22Å; L298-L308 HydrophobicContact CD1-CB 4.28Å; L298-L308 HydrophobicContact CD1-CD1 4.22Å; L308-M321 HydrophobicContact CB-CE 4.47Å; L308-M321 HydrophobicContact CD1-CE 4.46Å; L308-M321 HydrophobicContact CD2-CE 3.76Å; L308-M321 HydrophobicContact CG-CE 3.54Å; L308-M321 WeakPolarHBondContact O-CB 3.12Å; L308-M321 PolarHBondContact O-N 3.38Å; L308-V322 HydrophobicContact CB-CB 4.03Å; L308-V322 HydrophobicContact CD2-CG2 4.31Å; L308-V322 PolarHBondContact N-O 3.16Å; L308-V322 PolarHBondContact O-N 3.17Å; L308-M339 HydrophobicContact CD1-CE 4.45Å; L308-M339 HydrophobicContact CD1-SD 3.8Å; L308-W366 HydrophobicContact CD2-CZ2 4.4Å
309W97.4Very high93.2Very high12 Ų1246.4 Ų46.45%0.04525%0.251CS..EExtended strand (participates in β ladder)trans-100.6148.2179.8-52.191.2000110.7L269 K296 L297 S299 I307 W318 V319 E320 M321L269-W309 HydrophobicContact CB-CD2 4.2Å; L269-W309 HydrophobicContact CB-CE3 4.14Å; L269-W309 HydrophobicContact CB-CH2 4.19Å; L269-W309 HydrophobicContact CB-CZ2 4.23Å; L269-W309 HydrophobicContact CB-CZ3 4.14Å; L269-W309 HydrophobicContact CD1-CB 3.98Å; L269-W309 HydrophobicContact CD1-CD2 3.85Å; L269-W309 HydrophobicContact CD1-CE3 4.27Å; L269-W309 HydrophobicContact CD1-CG 3.72Å; L269-W309 HydrophobicContact CD2-CE3 4.18Å; L269-W309 HydrophobicContact CG-CD2 4.43Å; L269-W309 HydrophobicContact CG-CE3 4.43Å; K296-W309 CarbonylContact C-O 3.58Å; K296-W309 VanDerWaalsContact CA-O 3.29Å; K296-W309 WeakPolarHBondContact CA-O 3.42Å; L297-W309 HydrophobicContact CB-CB 4.34Å; L297-W309 PolarHBondContact N-O 3.35Å; L297-W309 VanDerWaalsContact O-CD1 3.31Å; L297-W309 PolarHBondContact O-N 2.88Å; S299-W309 PolarHBondContact OG-NE1 3.46Å; I307-W309 HydrophobicContact CB-CZ2 4.02Å; I307-W309 HydrophobicContact CD1-CH2 4.26Å; I307-W309 HydrophobicContact CD1-CZ2 3.63Å; I307-W309 HydrophobicContact CG1-CZ2 4.45Å; I307-W309 HydrophobicContact CG2-CD2 3.76Å; I307-W309 HydrophobicContact CG2-CE3 4.29Å; I307-W309 HydrophobicContact CG2-CG 4.21Å; I307-W309 HydrophobicContact CG2-CH2 4.18Å; I307-W309 HydrophobicContact CG2-CZ2 3.62Å; I307-W309 HydrophobicContact CG2-CZ3 4.48Å; W309-W318 HydrophobicContact CB-CE3 4.08Å; W309-W318 HydrophobicContact CB-CZ3 4.25Å; W309-V319 WeakPolarHBondContact CA-O 3.37Å; W309-E320 HydrophobicContact CE3-CB 4.4Å; W309-E320 HydrophobicContact CZ3-CB 4.18Å; W309-M321 VanDerWaalsContact C-CE 3.47Å; W309-M321 WeakPolarHBondContact O-CE 3.43Å
310G94.9Very high93.1Very high0 Ų050.4 Ų50.40%027%0.27CS..EExtended strand (participates in β ladder)trans-166.7161.6170.500000112.1V319G310-V319 PolarHBondContact N-O 3.45Å; G310-V319 VanDerWaalsContact N-O 3.17Å; G310-V319 PolarHBondContact O-N 3.03Å
311P92.8Very high92.9Very high47 Ų4753.7 Ų53.731%0.30529%0.286SS..EExtended strand (participates in β ladder)trans-70.4130.5172.429.4-32.8000110L295 M317L295-P311 HydrophobicContact CB-CG 4.27Å; L295-P311 WeakPolarHBondContact O-CD 3.4Å; P311-M317 CarbonylContact C-O 3.49Å; P311-M317 WeakPolarHBondContact CA-O 3.29Å
312E90.7Very high92.7Very high94 Ų9455.2 Ų55.244%0.43930%0.295SS..  trans-65.5135.8170.7-177.7-177.9-138.500110.2D314 S315 G316 M317 V319E312-D314 VanDerWaalsContact C-N 3.29Å; E312-D314 PolarHBondContact O-N 3.04Å; E312-S315 PolarHBondContact O-N 2.87Å; E312-S315 WeakPolarHBondContact OE2-CB 3.47Å; E312-S315 PolarHBondContact OE2-OG 3.42Å; E312-G316 WeakPolarHBondContact O-CA 3.07Å; E312-G316 PolarHBondContact O-N 3.14Å; E312-M317 PolarHBondContact N-O 3.27Å; E312-V319 HydrophobicContact CB-CG1 4.43Å; E312-V319 HydrophobicContact CB-CG2 4.21Å
313E83.3Confident92.7Very high198 Ų19859 Ų5993%0.92531%0.308SS*.THydrogen-bonded Turntrans-59.6-35.7-171-65-173.5171.800113.6
314D83.1Confident92.7Very high162 Ų16258.3 Ų58.387%0.86631%0.305SS*.THydrogen-bonded Turntrans-84-39.3-175.9-71.2-32.7000113.2E312E312-D314 VanDerWaalsContact C-N 3.29Å; E312-D314 PolarHBondContact O-N 3.04Å
315S87.3Confident92.6Very high61 Ų6157.3 Ų57.343%0.42731%0.306SS..THydrogen-bonded Turntrans-103.3-20.7-170.170.70000113.7E312 M317E312-S315 PolarHBondContact O-N 2.87Å; E312-S315 WeakPolarHBondContact OE2-CB 3.47Å; E312-S315 PolarHBondContact OE2-OG 3.42Å; S315-M317 PolarHBondContact O-N 3.03Å; S315-M317 VanDerWaalsContact OG-CB 3.3Å; S315-M317 WeakPolarHBondContact OG-CB 3.38Å; S315-M317 WeakPolarHBondContact OG-CG 3.24Å; S315-M317 PolarHBondContact OG-N 3.15Å; S315-M317 VanDerWaalsContact OG-N 3.14Å
316G84.6Confident92.1Very high45 Ų4556.9 Ų56.946%0.46430%0.302SS..  trans67.82.3-168.700000113.8E312E312-G316 WeakPolarHBondContact O-CA 3.07Å; E312-G316 PolarHBondContact O-N 3.14Å
317M90.3Very high91Very high128 Ų12862.9 Ų62.963%0.63134%0.339SS*.  trans-74.6139.9179.3-65.4-71-65.600110.1P311 E312 S315 V319P311-M317 CarbonylContact C-O 3.49Å; P311-M317 WeakPolarHBondContact CA-O 3.29Å; E312-M317 PolarHBondContact N-O 3.27Å; S315-M317 PolarHBondContact O-N 3.03Å; S315-M317 VanDerWaalsContact OG-CB 3.3Å; S315-M317 WeakPolarHBondContact OG-CB 3.38Å; S315-M317 WeakPolarHBondContact OG-CG 3.24Å; S315-M317 PolarHBondContact OG-N 3.15Å; S315-M317 VanDerWaalsContact OG-N 3.14Å; M317-V319 PolarHBondContact O-N 3.23Å
318W94.8Very high89.4Confident33 Ų3364.5 Ų64.513%0.12536%0.356CS..EExtended strand (participates in β ladder)trans-73.2126.7175.7-72.877000111V228 T267 L269 W281 L295 L297 W309V228-W318 HydrophobicContact CG1-CZ2 4.31Å; T267-W318 HydrophobicContact CG2-CB 4.36Å; T267-W318 VanDerWaalsContact CG2-CD1 3.47Å; T267-W318 HydrophobicContact CG2-CD2 3.89Å; T267-W318 HydrophobicContact CG2-CG 3.65Å; L269-W318 HydrophobicContact CD1-CE3 4.23Å; L269-W318 HydrophobicContact CD2-CB 3.51Å; L269-W318 HydrophobicContact CD2-CD2 4.17Å; L269-W318 HydrophobicContact CD2-CE3 4.12Å; L269-W318 HydrophobicContact CD2-CG 3.96Å; W281-W318 AromaticContact CH2-CH2 3.68Å; W281-W318 HydrophobicContact CH2-CH2 3.68Å; W281-W318 HydrophobicContact CH2-CZ2 4.42Å; W281-W318 HydrophobicContact CH2-CZ3 4.46Å; W281-W318 AromaticContact CZ3-CH2 3.69Å; W281-W318 HydrophobicContact CZ3-CH2 3.69Å; W281-W318 HydrophobicContact CZ3-CZ3 4.33Å; L295-W318 HydrophobicContact CB-CH2 4.16Å; L295-W318 HydrophobicContact CB-CZ2 4.44Å; L297-W318 HydrophobicContact CB-CZ3 4.22Å; W309-W318 HydrophobicContact CB-CE3 4.08Å; W309-W318 HydrophobicContact CB-CZ3 4.25Å
319V95.2Very high87.7Confident52 Ų5266.1 Ų66.132%0.31538%0.375SS..EExtended strand (participates in β ladder)trans-129.7156.3179.1-630000111.4W309 G310 E312 M317 M321W309-V319 WeakPolarHBondContact CA-O 3.37Å; G310-V319 PolarHBondContact N-O 3.45Å; G310-V319 VanDerWaalsContact N-O 3.17Å; G310-V319 PolarHBondContact O-N 3.03Å; E312-V319 HydrophobicContact CB-CG1 4.43Å; E312-V319 HydrophobicContact CB-CG2 4.21Å; M317-V319 PolarHBondContact O-N 3.23Å; V319-M321 HydrophobicContact CG2-CG 4.32Å; V319-M321 PolarHBondContact O-N 3.18Å
320E95.3Very high86.3Confident84 Ų8473.8 Ų73.839%0.39342%0.416SS..EExtended strand (participates in β ladder)trans-70.7110.6163.9167.7172.5165.800108.3I307 W309 R323I307-E320 HydrophobicContact CG2-CB 4.13Å; I307-E320 HydrophobicContact CG2-CG 3.75Å; W309-E320 HydrophobicContact CE3-CB 4.4Å; W309-E320 HydrophobicContact CZ3-CB 4.18Å; E320-R323 WeakPolarHBondContact OE1-CB 3.26Å; E320-R323 IonicContact OE1-CZ 3Å; E320-R323 IonicContact OE1-NE 2.84Å; E320-R323 PolarHBondContact OE1-NE 2.95Å; E320-R323 IonicContact OE2-CZ 3.72Å; E320-R323 IonicContact OE2-NE 3.39Å; E320-R323 IonicContact OE2-NH2 3.24Å
321M92.5Very high85.6Confident70 Ų7075.1 Ų75.135%0.34543%0.425SS..EExtended strand (participates in β ladder)trans-84.8-40.2177.6-61.3-174-62.500111.1K296 L308 W309 V319K296-M321 HydrophobicContact CB-CE 4.2Å; K296-M321 HydrophobicContact CD-CE 3.63Å; K296-M321 HydrophobicContact CD-SD 4.48Å; K296-M321 HydrophobicContact CG-CE 3.78Å; L308-M321 HydrophobicContact CB-CE 4.47Å; L308-M321 HydrophobicContact CD1-CE 4.46Å; L308-M321 HydrophobicContact CD2-CE 3.76Å; L308-M321 HydrophobicContact CG-CE 3.54Å; L308-M321 WeakPolarHBondContact O-CB 3.12Å; L308-M321 PolarHBondContact O-N 3.38Å; W309-M321 VanDerWaalsContact C-CE 3.47Å; W309-M321 WeakPolarHBondContact O-CE 3.43Å; V319-M321 HydrophobicContact CG2-CG 4.32Å; V319-M321 PolarHBondContact O-N 3.18Å
322V93.9Very high85.3Confident32 Ų3276.4 Ų76.419%0.19443%0.429CS..EExtended strand (participates in β ladder)trans-148140.4-175-177.70000109.1I307 L308 V324 W366I307-V322 CarbonylContact C-O 3.56Å; I307-V322 WeakPolarHBondContact CA-O 3.43Å; L308-V322 HydrophobicContact CB-CB 4.03Å; L308-V322 HydrophobicContact CD2-CG2 4.31Å; L308-V322 PolarHBondContact N-O 3.16Å; L308-V322 PolarHBondContact O-N 3.17Å; V322-V324 HydrophobicContact CG1-CG1 4.02Å; V322-W366 VanDerWaalsContact CG1-CD1 3.41Å; V322-W366 HydrophobicContact CG1-CG 3.92Å
323R95.2Very high85.4Confident107 Ų10772 Ų7240%0.40441%0.408SS..EExtended strand (participates in β ladder)trans-128.3127.8166.1169.6179.3-82-175.2-9.4110.5G271 M306 I307 E320G271-R323 PolarHBondContact O-NH2 3.23Å; M306-R323 VanDerWaalsContact O-CA 3.31Å; M306-R323 WeakPolarHBondContact O-CA 3.24Å; I307-R323 HydrophobicContact CG1-CB 4.45Å; I307-R323 HydrophobicContact CG1-CG 4.41Å; E320-R323 WeakPolarHBondContact OE1-CB 3.26Å; E320-R323 IonicContact OE1-CZ 3Å; E320-R323 IonicContact OE1-NE 2.84Å; E320-R323 PolarHBondContact OE1-NE 2.95Å; E320-R323 IonicContact OE2-CZ 3.72Å; E320-R323 IonicContact OE2-NE 3.39Å; E320-R323 IonicContact OE2-NH2 3.24Å
324V94.9Very high86Confident19 Ų1962.5 Ų62.512%0.11536%0.364CS..EExtended strand (participates in β ladder)trans-126.3167.5173.9-59.40000109.3T305 M306 V322 I346 W358 W366T305-V324 CarbonylContact C-O 3.58Å; T305-V324 WeakPolarHBondContact CA-O 3.39Å; M306-V324 HydrophobicContact CB-CG2 3.92Å; M306-V324 PolarHBondContact N-O 2.85Å; M306-V324 PolarHBondContact O-N 3.2Å; V322-V324 HydrophobicContact CG1-CG1 4.02Å; V324-I346 HydrophobicContact CG1-CD1 4.35Å; V324-I346 HydrophobicContact CG2-CD1 3.64Å; V324-W358 HydrophobicContact CB-CD2 4.2Å; V324-W358 HydrophobicContact CB-CG 4.39Å; V324-W358 HydrophobicContact CB-CZ2 4.31Å; V324-W358 HydrophobicContact CG1-CG 4.34Å; V324-W358 HydrophobicContact CG2-CD2 3.88Å; V324-W358 HydrophobicContact CG2-CE3 4.05Å; V324-W358 HydrophobicContact CG2-CG 4.37Å; V324-W358 HydrophobicContact CG2-CH2 4.28Å; V324-W358 HydrophobicContact CG2-CZ2 4.15Å; V324-W358 HydrophobicContact CG2-CZ3 4.24Å; V324-W366 HydrophobicContact CG1-CB 4.07Å
325G91.4Very high86.5Confident20 Ų2055.7 Ų55.721%0.20633%0.326CS..EExtended strand (participates in β ladder)trans161.9-169.8177.800000112.4K304K304-G325 WeakPolarHBondContact O-CA 3.16Å
326E85.5Confident86.8Confident19 Ų1952.9 Ų52.99%0.08931%0.307CS..  trans-90.7139.7176.8-60.6179.1178.300110.5K304 T331 F334 H356K304-E326 HydrophobicContact CB-CB 4.34Å; K304-E326 HydrophobicContact CD-CB 4.44Å; K304-E326 PolarHBondContact O-N 3.29Å; K304-E326 VanDerWaalsContact O-N 3.15Å; E326-T331 VanDerWaalsContact OE2-CB 3.26Å; E326-T331 WeakPolarHBondContact OE2-CB 3.42Å; E326-T331 PolarHBondContact OE2-OG1 2.79Å; E326-F334 HydrophobicContact CG-CE1 4.31Å; E326-F334 HydrophobicContact CG-CZ 3.92Å; E326-H356 IonicContact OE1-CE1 3.03Å; E326-H356 PolarHBondContact OE1-CE1 3.44Å; E326-H356 IonicContact OE1-NE2 3.78Å; E326-H356 PolarHBondContact OE1-NE2 3.22Å; E326-H356 VanDerWaalsContact OE1-NE2 3.09Å
327V73.1Confident87.3Confident126 Ų12651 Ų5176%0.76429%0.287SS*.  trans-110.4115.7173.5-175.20000109.7Q558V327-Q558 PolarHBondContact O-NE2 3.27Å
328G63.9Low87.7Confident35 Ų3545.8 Ų45.836%0.36126%0.261SS..SBendtrans81.4-161.7-18000000113.7K304K304-G328 PolarHBondContact NZ-O 3.32Å; K304-G328 VanDerWaalsContact NZ-O 3.1Å
329G62.7Low87.7Confident44 Ų4444.4 Ų44.445%0.45426%0.256SS..SBendtrans75.8157.7178.700000115.9K304 T331K304-G329 PolarHBondContact NZ-O 2.92Å; G329-T331 PolarHBondContact O-N 2.89Å
330N67.4Low87.7Confident173 Ų17342.1 Ų42.193%0.92524%0.242SC*.SBendtrans-89.223.8178.3-16018.5000113
331T79.3Confident87.4Confident29 Ų2939.7 Ų39.718%0.17823%0.233CC..  trans-76.6161.6174.649.50000111.4K304 E326 G329 L557K304-T331 WeakPolarHBondContact CE-O 3.31Å; K304-T331 PolarHBondContact NZ-O 2.77Å; K304-T331 PolarHBondContact NZ-OG1 3.03Å; E326-T331 VanDerWaalsContact OE2-CB 3.26Å; E326-T331 WeakPolarHBondContact OE2-CB 3.42Å; E326-T331 PolarHBondContact OE2-OG1 2.79Å; G329-T331 PolarHBondContact O-N 2.89Å; T331-L557 HydrophobicContact CG2-CD1 3.5Å; T331-L557 VanDerWaalsContact CG2-CD1 3.5Å; T331-L557 HydrophobicContact CG2-CD2 4.34Å
332L87.5Confident87.2Confident74 Ų7441.3 Ų41.339%0.38724%0.243SC..  trans-97.3168.3166.9-66.9168.9000108.8M302 F351M302-L332 HydrophobicContact CE-CB 4.02Å; M302-L332 HydrophobicContact CE-CD2 4.46Å; L332-F351 HydrophobicContact CB-CB 3.67Å; L332-F351 HydrophobicContact CB-CD1 4.27Å; L332-F351 HydrophobicContact CB-CD2 4.24Å; L332-F351 HydrophobicContact CB-CG 3.87Å; L332-F351 HydrophobicContact CD1-CB 4.4Å; L332-F351 HydrophobicContact CD1-CD1 3.48Å; L332-F351 VanDerWaalsContact CD1-CD1 3.48Å; L332-F351 HydrophobicContact CD1-CD2 3.84Å; L332-F351 HydrophobicContact CD1-CE1 3.27Å; L332-F351 HydrophobicContact CD1-CE2 3.63Å; L332-F351 HydrophobicContact CD1-CG 3.69Å; L332-F351 HydrophobicContact CD1-CZ 3.23Å; L332-F351 HydrophobicContact CG-CD1 4.46Å; L332-F351 HydrophobicContact CG-CG 4.43Å
333G92.6Very high87Confident0 Ų040.6 Ų40.60%024%0.243CC..  trans-75.8-159.4-17800000115.3M302 F351M302-G333 WeakPolarHBondContact O-CA 3.39Å; M302-G333 PolarHBondContact O-N 2.91Å; G333-F351 WeakPolarHBondContact O-CB 3.39Å; G333-F351 PolarHBondContact O-N 2.82Å
334F95.7Very high86.8Confident0 Ų036.8 Ų36.80%023%0.232CC..EExtended strand (participates in β ladder)trans-95.4141-170.7-56-57.2000112.2A300 S301 K304 M306 E326 A348 H349 A350 H356 W358A300-F334 HydrophobicContact CB-CB 3.94Å; S301-F334 CarbonylContact C-O 3.5Å; S301-F334 PolarHBondContact O-N 3.46Å; K304-F334 VanDerWaalsContact C-CE2 3.46Å; K304-F334 WeakPolarHBondContact O-CE2 3.03Å; M306-F334 HydrophobicContact CG-CD2 3.79Å; M306-F334 HydrophobicContact CG-CE2 4.13Å; M306-F334 HydrophobicContact SD-CD2 4.43Å; E326-F334 HydrophobicContact CG-CE1 4.31Å; E326-F334 HydrophobicContact CG-CZ 3.92Å; F334-A348 HydrophobicContact CD1-CB 3.5Å; F334-A348 HydrophobicContact CD2-CB 4.31Å; F334-A348 HydrophobicContact CE1-CB 3.65Å; F334-A348 HydrophobicContact CE2-CB 4.39Å; F334-A348 HydrophobicContact CG-CB 3.87Å; F334-A348 HydrophobicContact CZ-CB 4.09Å; F334-H349 WeakPolarHBondContact CA-O 3.28Å; F334-A350 HydrophobicContact CD1-CB 4.15Å; F334-A350 HydrophobicContact CE1-CB 4.37Å; F334-H356 AromaticContact CE1-CD2 3.84Å; F334-W358 HydrophobicContact CZ-CH2 4.03Å
335Y93.5Very high86.8Confident19 Ų1936.9 Ų36.98%0.07523%0.232CC..EExtended strand (participates in β ladder)trans-89.5-25.5173.2-91.5-52000112.6R17 P19 Y277 H349 F351R17-Y335 HydrophobicContact CG-CD2 4.25Å; R17-Y335 HydrophobicContact CG-CE2 3.39Å; R17-Y335 PolarHBondContact NE-OH 2.77Å; P19-Y335 HydrophobicContact CG-CD1 4.02Å; Y277-Y335 CarbonylContact C-O 3.6Å; Y277-Y335 WeakPolarHBondContact CB-O 3.23Å; Y277-Y335 AromaticContact CD1-CD1 3.52Å; Y277-Y335 HydrophobicContact CD1-CD1 3.52Å; Y277-Y335 AromaticContact CD1-CE1 3.84Å; Y277-Y335 HydrophobicContact CD1-CE1 3.84Å; Y277-Y335 HydrophobicContact CD2-CD1 4.49Å; Y277-Y335 AromaticContact CE1-CD1 3.67Å; Y277-Y335 HydrophobicContact CE1-CD1 3.67Å; Y277-Y335 AromaticContact CE1-CE1 3.45Å; Y277-Y335 HydrophobicContact CE1-CE1 3.45Å; Y277-Y335 VanDerWaalsContact CE1-CE1 3.45Å; Y277-Y335 AromaticContact CG-CD1 3.92Å; Y277-Y335 HydrophobicContact CG-CD1 3.92Å; Y277-Y335 HydrophobicContact CG-CE1 4.45Å; Y277-Y335 AromaticContact CZ-CE1 3.91Å; Y335-H349 VanDerWaalsContact C-CE1 3.47Å; Y335-H349 WeakPolarHBondContact CB-NE2 3.3Å; Y335-H349 PolarHBondContact N-O 3.37Å; Y335-F351 HydrophobicContact CD2-CB 4.34Å; Y335-F351 HydrophobicContact CD2-CD2 4.28Å; Y335-F351 HydrophobicContact CD2-CG 4.5Å; Y335-F351 HydrophobicContact CE1-CD2 4.4Å; Y335-F351 HydrophobicContact CE2-CB 4.04Å; Y335-F351 AromaticContact CE2-CD2 3.29Å; Y335-F351 HydrophobicContact CE2-CD2 3.29Å; Y335-F351 HydrophobicContact CE2-CE2 4.06Å; Y335-F351 AromaticContact CE2-CG 3.72Å; Y335-F351 HydrophobicContact CE2-CG 3.72Å; Y335-F351 AromaticContact CZ-CD2 3.41Å; Y335-F351 VanDerWaalsContact CZ-CD2 3.41Å; Y335-F351 AromaticContact CZ-CE2 3.83Å; Y335-F351 VanDerWaalsContact OH-CD2 3.25Å; Y335-F351 WeakPolarHBondContact OH-CD2 3.39Å; Y335-F351 WeakPolarHBondContact OH-CE2 3.17Å
336G93.1Very high87Confident2 Ų236 Ų362%0.02122%0.222CC..EExtended strand (participates in β ladder)trans-172.4172.7178.100000113.9H349G336-H349 WeakPolarHBondContact CA-CE1 3.33Å; G336-H349 WeakPolarHBondContact CA-ND1 3.21Å; G336-H349 PolarHBondContact N-CE1 2.87Å; G336-H349 PolarHBondContact N-ND1 3.07Å; G336-H349 PolarHBondContact O-N 2.77Å; G336-H349 PolarHBondContact O-ND1 3.34Å
337C96.4Very high87.6Confident6 Ų635.2 Ų35.24%0.04122%0.219CC..EExtended strand (participates in β ladder)trans-139.2154.5-172.854.30000111.6L298 A300 M306 L347L298-C337 HydrophobicContact CD2-CB 3.7Å; L298-C337 HydrophobicContact CG-CB 3.83Å; A300-C337 HydrophobicContact CB-CB 3.83Å; M306-C337 HydrophobicContact CE-CB 3.32Å; M306-C337 HydrophobicContact SD-CB 4.06Å; C337-L347 CarbonylContact C-O 3.54Å; C337-L347 WeakPolarHBondContact CA-O 3.36Å
338Q96.9Very high88.7Confident18 Ų1829.2 Ų29.28%0.08418%0.183CC..EExtended strand (participates in β ladder)trans-143.3157.2174.8-66.5-68.8-6700109.6V22 W24 L347V22-Q338 HydrophobicContact CG1-CG 4.11Å; W24-Q338 HydrophobicContact CB-CB 3.98Å; W24-Q338 HydrophobicContact CB-CG 4.4Å; W24-Q338 HydrophobicContact CE3-CB 4.06Å; Q338-L347 HydrophobicContact CB-CB 4.36Å; Q338-L347 HydrophobicContact CB-CD2 4.44Å; Q338-L347 PolarHBondContact N-O 2.79Å; Q338-L347 PolarHBondContact O-N 2.95Å
339M95.8Very high90.2Very high4 Ų427.8 Ų27.82%0.0217%0.166CC..EExtended strand (participates in β ladder)trans-120.8147.7175.4-70-170.6-90.700110.4H280 Q282 L298 L308 M345 I346H280-M339 PolarHBondContact CD2-N 2.99Å; H280-M339 WeakPolarHBondContact O-CE 3.36Å; Q282-M339 VanDerWaalsContact CA-CE 3.47Å; Q282-M339 HydrophobicContact CB-CE 4.01Å; Q282-M339 HydrophobicContact CB-SD 4.31Å; L298-M339 HydrophobicContact CB-CE 3.57Å; L298-M339 HydrophobicContact CB-CG 4.2Å; L298-M339 HydrophobicContact CB-SD 3.99Å; L298-M339 HydrophobicContact CD2-CE 4.49Å; L298-M339 HydrophobicContact CD2-CG 3.45Å; L298-M339 VanDerWaalsContact CD2-CG 3.45Å; L298-M339 HydrophobicContact CD2-SD 4.19Å; L298-M339 HydrophobicContact CG-CG 4.48Å; L308-M339 HydrophobicContact CD1-CE 4.45Å; L308-M339 HydrophobicContact CD1-SD 3.8Å; M339-M345 WeakPolarHBondContact CA-O 3.27Å; M339-I346 HydrophobicContact CG-CG2 3.93Å; M339-I346 HydrophobicContact SD-CG2 4.44Å
340S94.4Very high91.7Very high4 Ų426 Ų263%0.02815%0.148CC..  trans-63.6155.5168.460.90000110.4D342 G343 S344 M345S340-D342 VanDerWaalsContact CB-OD1 3.3Å; S340-D342 WeakPolarHBondContact CB-OD1 3.4Å; S340-D342 PolarHBondContact O-N 2.76Å; S340-D342 VanDerWaalsContact O-N 3.12Å; S340-D342 PolarHBondContact OG-OD1 3.3Å; S340-G343 PolarHBondContact O-N 3.08Å; S340-G343 PolarHBondContact OG-N 3.08Å; S340-S344 PolarHBondContact OG-N 2.96Å; S340-S344 VanDerWaalsContact OG-N 3.11Å; S340-M345 PolarHBondContact N-O 2.87Å; S340-M345 PolarHBondContact OG-N 3.12Å; S340-M345 PolarHBondContact OG-O 3.22Å
341P89.7Confident92.9Very high33 Ų3318.7 Ų18.721%0.21411%0.107CC..THydrogen-bonded Turntrans-58.7-28.3-177.5-27.337000114.5G25G25-P341 WeakPolarHBondContact O-CG 3.48Å
342D87.9Confident93.4Very high103 Ų10320.9 Ų20.955%0.55112%0.116SC*.THydrogen-bonded Turntrans-89.9-8176.165.1-9.5000113.5S340 S344S340-D342 VanDerWaalsContact CB-OD1 3.3Å; S340-D342 WeakPolarHBondContact CB-OD1 3.4Å; S340-D342 PolarHBondContact O-N 2.76Å; S340-D342 VanDerWaalsContact O-N 3.12Å; S340-D342 PolarHBondContact OG-OD1 3.3Å; D342-S344 VanDerWaalsContact C-N 3.25Å; D342-S344 PolarHBondContact O-N 3.15Å; D342-S344 WeakPolarHBondContact OD1-CB 3.38Å; D342-S344 PolarHBondContact OD1-N 3.31Å; D342-S344 PolarHBondContact OD1-OG 2.65Å; D342-S344 VanDerWaalsContact OD2-CB 3.32Å; D342-S344 WeakPolarHBondContact OD2-CB 3.22Å; D342-S344 PolarHBondContact OD2-OG 3.35Å
343G89.7Confident93.6Very high18 Ų1817.3 Ų17.319%0.18610%0.097CC..SBendtrans70.514-174.600000114.7S340S340-G343 PolarHBondContact O-N 3.08Å; S340-G343 PolarHBondContact OG-N 3.08Å
344S91.4Very high93.6Very high26 Ų2618.1 Ų18.118%0.18210%0.104CC..SBendtrans-80.4-17.7177.269.80000113.5S340 D342 H360S340-S344 PolarHBondContact OG-N 2.96Å; S340-S344 VanDerWaalsContact OG-N 3.11Å; D342-S344 VanDerWaalsContact C-N 3.25Å; D342-S344 PolarHBondContact O-N 3.15Å; D342-S344 WeakPolarHBondContact OD1-CB 3.38Å; D342-S344 PolarHBondContact OD1-N 3.31Å; D342-S344 PolarHBondContact OD1-OG 2.65Å; D342-S344 VanDerWaalsContact OD2-CB 3.32Å; D342-S344 WeakPolarHBondContact OD2-CB 3.22Å; D342-S344 PolarHBondContact OD2-OG 3.35Å; S344-H360 WeakPolarHBondContact O-CB 3.43Å; S344-H360 PolarHBondContact O-N 2.96Å
345M94.8Very high93.6Very high21 Ų2118.3 Ų18.310%0.10311%0.105CC..EExtended strand (participates in β ladder)trans-130.6146.4178.3-55.4-178.7-171.600111.5W24 E44 M339 S340 L357 W358 H359W24-M345 HydrophobicContact CH2-CB 3.72Å; W24-M345 HydrophobicContact CH2-SD 4.17Å; W24-M345 HydrophobicContact CZ2-SD 4.48Å; W24-M345 HydrophobicContact CZ3-CB 4.31Å; E44-M345 WeakPolarHBondContact OE1-CE 3.24Å; M339-M345 WeakPolarHBondContact CA-O 3.27Å; S340-M345 PolarHBondContact N-O 2.87Å; S340-M345 PolarHBondContact OG-N 3.12Å; S340-M345 PolarHBondContact OG-O 3.22Å; M345-L357 HydrophobicContact CB-CD1 4.11Å; M345-L357 HydrophobicContact SD-CD1 4.48Å; M345-L357 HydrophobicContact SD-CD2 4.3Å; M345-W358 CarbonylContact C-O 3.56Å; M345-W358 VanDerWaalsContact CA-O 3.25Å; M345-W358 WeakPolarHBondContact CA-O 3.26Å; M345-H359 HydrophobicContact CG-CB 4.3Å
346I96.6Very high93.7Very high2 Ų217.9 Ų17.91%0.0110%0.103CC..EExtended strand (participates in β ladder)trans-126.3139.5172.762.6-177.2000109.7L298 M306 V324 M339 L357 W358 W366L298-I346 HydrophobicContact CD1-CG2 4.42Å; L298-I346 HydrophobicContact CD2-CB 3.96Å; L298-I346 HydrophobicContact CD2-CG2 3.92Å; M306-I346 HydrophobicContact CE-CB 4.39Å; V324-I346 HydrophobicContact CG1-CD1 4.35Å; V324-I346 HydrophobicContact CG2-CD1 3.64Å; M339-I346 HydrophobicContact CG-CG2 3.93Å; M339-I346 HydrophobicContact SD-CG2 4.44Å; I346-L357 WeakPolarHBondContact O-CA 3.15Å; I346-W358 HydrophobicContact CD1-CB 4.34Å; I346-W358 HydrophobicContact CG1-CB 3.86Å; I346-W358 HydrophobicContact CG1-CE3 4.03Å; I346-W358 PolarHBondContact N-O 3.5Å; I346-W358 PolarHBondContact O-N 3.49Å; I346-W366 HydrophobicContact CB-CZ3 4.14Å; I346-W366 HydrophobicContact CD1-CD2 4.32Å; I346-W366 HydrophobicContact CD1-CE3 3.89Å; I346-W366 HydrophobicContact CD1-CH2 4.48Å; I346-W366 HydrophobicContact CD1-CZ3 4Å; I346-W366 HydrophobicContact CG1-CE3 3.86Å; I346-W366 HydrophobicContact CG1-CH2 4.37Å; I346-W366 HydrophobicContact CG1-CZ3 3.66Å; I346-W366 HydrophobicContact CG2-CH2 3.63Å; I346-W366 HydrophobicContact CG2-CZ2 4.46Å; I346-W366 HydrophobicContact CG2-CZ3 3.73Å
347L97.2Very high93.9Very high2 Ų218.2 Ų18.21%0.0110%0.104CC..EExtended strand (participates in β ladder)trans-120.1131.3-177.8-176.883.2000109.7V22 W24 I30 C337 Q338 L355 H356 L357V22-L347 HydrophobicContact CG1-CD2 3.76Å; W24-L347 HydrophobicContact CE3-CB 4.04Å; W24-L347 HydrophobicContact CZ3-CB 3.74Å; I30-L347 HydrophobicContact CD1-CD2 3.98Å; I30-L347 HydrophobicContact CG2-CD2 4.22Å; C337-L347 CarbonylContact C-O 3.54Å; C337-L347 WeakPolarHBondContact CA-O 3.36Å; Q338-L347 HydrophobicContact CB-CB 4.36Å; Q338-L347 HydrophobicContact CB-CD2 4.44Å; Q338-L347 PolarHBondContact N-O 2.79Å; Q338-L347 PolarHBondContact O-N 2.95Å; L347-L355 HydrophobicContact CD1-CB 4.23Å; L347-H356 CarbonylContact C-O 3.59Å; L347-H356 VanDerWaalsContact CA-O 3.26Å; L347-H356 WeakPolarHBondContact CA-O 3.35Å; L347-H356 WeakPolarHBondContact CD1-O 3.16Å; L347-L357 HydrophobicContact CB-CD1 4.2Å; L347-L357 HydrophobicContact CD1-CB 4.21Å; L347-L357 HydrophobicContact CD1-CD1 3.94Å
348A96.4Very high93.8Very high1 Ų118.6 Ų18.61%0.00811%0.105CC..EExtended strand (participates in β ladder)trans-100.9154162.600000110.7M306 F334 L355 H356 W358M306-A348 HydrophobicContact CG-CB 4.46Å; M306-A348 VanDerWaalsContact SD-CA 3.57Å; M306-A348 HydrophobicContact SD-CB 3.19Å; M306-A348 WeakPolarHBondContact SD-CB 3.33Å; F334-A348 HydrophobicContact CD1-CB 3.5Å; F334-A348 HydrophobicContact CD2-CB 4.31Å; F334-A348 HydrophobicContact CE1-CB 3.65Å; F334-A348 HydrophobicContact CE2-CB 4.39Å; F334-A348 HydrophobicContact CG-CB 3.87Å; F334-A348 HydrophobicContact CZ-CB 4.09Å; A348-L355 WeakPolarHBondContact O-CA 3.41Å; A348-H356 HydrophobicContact CB-CB 4.05Å; A348-H356 PolarHBondContact N-O 2.65Å; A348-H356 PolarHBondContact O-N 3.4Å; A348-W358 HydrophobicContact CB-CH2 4.04Å; A348-W358 HydrophobicContact CB-CZ3 3.79Å
349H94.8Very high93.6Very high4 Ų421 Ų212%0.01912%0.116CC..EExtended strand (participates in β ladder)trans-120124.4154.275.1-85.8000110.9A15 A18 P19 V22 F334 Y335 G336 A354 L355A15-H349 HydrophobicContact CB-CB 4.41Å; A18-H349 PolarHBondContact O-NE2 3.17Å; P19-H349 PolarHBondContact O-CE1 3.5Å; V22-H349 HydrophobicContact CG2-CB 4.01Å; F334-H349 WeakPolarHBondContact CA-O 3.28Å; Y335-H349 VanDerWaalsContact C-CE1 3.47Å; Y335-H349 WeakPolarHBondContact CB-NE2 3.3Å; Y335-H349 PolarHBondContact N-O 3.37Å; G336-H349 WeakPolarHBondContact CA-CE1 3.33Å; G336-H349 WeakPolarHBondContact CA-ND1 3.21Å; G336-H349 PolarHBondContact N-CE1 2.87Å; G336-H349 PolarHBondContact N-ND1 3.07Å; G336-H349 PolarHBondContact O-N 2.77Å; G336-H349 PolarHBondContact O-ND1 3.34Å; H349-A354 CarbonylContact C-O 3.51Å; H349-A354 WeakPolarHBondContact CA-O 3.4Å; H349-L355 HydrophobicContact CB-CD2 3.79Å
350A94.2Very high93.4Very high7 Ų724 Ų246%0.05813%0.13CC..EExtended strand (participates in β ladder)trans-74.5165.8-179.900000111.8F334 H352 G353 A354F334-A350 HydrophobicContact CD1-CB 4.15Å; F334-A350 HydrophobicContact CE1-CB 4.37Å; A350-H352 VanDerWaalsContact C-N 3.26Å; A350-H352 PolarHBondContact O-N 3.38Å; A350-G353 PolarHBondContact O-N 3.12Å; A350-A354 HydrophobicContact CB-CB 4.2Å; A350-A354 PolarHBondContact N-O 2.91Å
351F92.4Very high92.9Very high19 Ų1924.8 Ų24.88%0.08313%0.134CC..THydrogen-bonded Turntrans-54-38.9179.5-179.6-87.7000114.6R17 M302 L332 G333 Y335 G353R17-F351 VanDerWaalsContact CG-O 3.27Å; R17-F351 WeakPolarHBondContact CG-O 3.38Å; R17-F351 VanDerWaalsContact NE-CE1 3.3Å; R17-F351 VanDerWaalsContact NE-CE2 3.31Å; M302-F351 HydrophobicContact CE-CD2 3.72Å; M302-F351 HydrophobicContact CE-CE2 4.05Å; M302-F351 HydrophobicContact SD-CD2 4.15Å; L332-F351 HydrophobicContact CB-CB 3.67Å; L332-F351 HydrophobicContact CB-CD1 4.27Å; L332-F351 HydrophobicContact CB-CD2 4.24Å; L332-F351 HydrophobicContact CB-CG 3.87Å; L332-F351 HydrophobicContact CD1-CB 4.4Å; L332-F351 HydrophobicContact CD1-CD1 3.48Å; L332-F351 VanDerWaalsContact CD1-CD1 3.48Å; L332-F351 HydrophobicContact CD1-CD2 3.84Å; L332-F351 HydrophobicContact CD1-CE1 3.27Å; L332-F351 HydrophobicContact CD1-CE2 3.63Å; L332-F351 HydrophobicContact CD1-CG 3.69Å; L332-F351 HydrophobicContact CD1-CZ 3.23Å; L332-F351 HydrophobicContact CG-CD1 4.46Å; L332-F351 HydrophobicContact CG-CG 4.43Å; G333-F351 WeakPolarHBondContact O-CB 3.39Å; G333-F351 PolarHBondContact O-N 2.82Å; Y335-F351 HydrophobicContact CD2-CB 4.34Å; Y335-F351 HydrophobicContact CD2-CD2 4.28Å; Y335-F351 HydrophobicContact CD2-CG 4.5Å; Y335-F351 HydrophobicContact CE1-CD2 4.4Å; Y335-F351 HydrophobicContact CE2-CB 4.04Å; Y335-F351 AromaticContact CE2-CD2 3.29Å; Y335-F351 HydrophobicContact CE2-CD2 3.29Å; Y335-F351 HydrophobicContact CE2-CE2 4.06Å; Y335-F351 AromaticContact CE2-CG 3.72Å; Y335-F351 HydrophobicContact CE2-CG 3.72Å; Y335-F351 AromaticContact CZ-CD2 3.41Å; Y335-F351 VanDerWaalsContact CZ-CD2 3.41Å; Y335-F351 AromaticContact CZ-CE2 3.83Å; Y335-F351 VanDerWaalsContact OH-CD2 3.25Å; Y335-F351 WeakPolarHBondContact OH-CD2 3.39Å; Y335-F351 WeakPolarHBondContact OH-CE2 3.17Å; F351-G353 VanDerWaalsContact C-N 3.27Å; F351-G353 PolarHBondContact O-N 2.88Å
352H90.1Very high92.2Very high75 Ų7528.8 Ų28.835%0.34716%0.163SC..THydrogen-bonded Turntrans-89.813.7177.5-65.7113.3000112.9A350 F376A350-H352 VanDerWaalsContact C-N 3.26Å; A350-H352 PolarHBondContact O-N 3.38Å; H352-F376 HydrophobicContact CB-CD1 3.79Å; H352-F376 HydrophobicContact CB-CD2 4.32Å; H352-F376 HydrophobicContact CB-CE1 3.75Å; H352-F376 HydrophobicContact CB-CE2 4.28Å; H352-F376 HydrophobicContact CB-CG 4.08Å; H352-F376 HydrophobicContact CB-CZ 3.99Å; H352-F376 AromaticContact CD2-CE2 3.52Å; H352-F376 AromaticContact CD2-CZ 3.64Å; H352-F376 AromaticContact CG-CZ 3.85Å; H352-F376 WeakPolarHBondContact O-CB 3.47Å; H352-F376 WeakPolarHBondContact O-CD1 3.46Å; H352-F376 WeakPolarHBondContact O-CG 3.43Å
353G91.4Very high91.5Very high0 Ų029.1 Ų29.10%016%0.164CC..SBendtrans88.7-3.5173.500000115.9C14 A15 A350 F351C14-G353 WeakPolarHBondContact CB-O 3.39Å; A15-G353 PolarHBondContact N-O 3.25Å; A15-G353 WeakPolarHBondContact O-CA 3.24Å; A350-G353 PolarHBondContact O-N 3.12Å; F351-G353 VanDerWaalsContact C-N 3.27Å; F351-G353 PolarHBondContact O-N 2.88Å
354A94.2Very high91Very high17 Ų1735.8 Ų35.814%0.1419%0.191CC..  trans-61.9139.4174.500000110.2H349 A350 E553H349-A354 CarbonylContact C-O 3.51Å; H349-A354 WeakPolarHBondContact CA-O 3.4Å; A350-A354 HydrophobicContact CB-CB 4.2Å; A350-A354 PolarHBondContact N-O 2.91Å; A354-E553 HydrophobicContact CB-CG 3.78Å
355L95.8Very high90.9Very high4 Ų439.5 Ų39.52%0.02121%0.205CC..EExtended strand (participates in β ladder)trans-93.7145175-62.5-177.2000108.8A15 F32 L347 A348 H349 V371 I372A15-L355 HydrophobicContact CB-CD2 4.27Å; F32-L355 HydrophobicContact CD1-CD1 4.49Å; F32-L355 HydrophobicContact CE1-CD1 4.2Å; L347-L355 HydrophobicContact CD1-CB 4.23Å; A348-L355 WeakPolarHBondContact O-CA 3.41Å; H349-L355 HydrophobicContact CB-CD2 3.79Å; L355-V371 HydrophobicContact CB-CG2 4.41Å; L355-V371 WeakPolarHBondContact O-CG2 3.05Å; L355-I372 HydrophobicContact CD1-CG1 4.3Å
356H95.6Very high90.7Very high10 Ų1040.8 Ų40.85%0.04621%0.209CC..EExtended strand (participates in β ladder)trans-128.7131.6170.1-61.6-117.2000107.4E326 F334 L347 A348 W358 D554E326-H356 IonicContact OE1-CE1 3.03Å; E326-H356 PolarHBondContact OE1-CE1 3.44Å; E326-H356 IonicContact OE1-NE2 3.78Å; E326-H356 PolarHBondContact OE1-NE2 3.22Å; E326-H356 VanDerWaalsContact OE1-NE2 3.09Å; F334-H356 AromaticContact CE1-CD2 3.84Å; L347-H356 CarbonylContact C-O 3.59Å; L347-H356 VanDerWaalsContact CA-O 3.26Å; L347-H356 WeakPolarHBondContact CA-O 3.35Å; L347-H356 WeakPolarHBondContact CD1-O 3.16Å; A348-H356 HydrophobicContact CB-CB 4.05Å; A348-H356 PolarHBondContact N-O 2.65Å; A348-H356 PolarHBondContact O-N 3.4Å; H356-W358 HydrophobicContact CB-CE3 4.28Å; H356-W358 HydrophobicContact CB-CH2 3.21Å; H356-W358 HydrophobicContact CB-CZ2 3.9Å; H356-W358 HydrophobicContact CB-CZ3 3.42Å; H356-W358 VanDerWaalsContact CB-CZ3 3.42Å; H356-W358 WeakPolarHBondContact O-CZ3 3.4Å; H356-D554 IonicContact CE1-OD1 3.43Å; H356-D554 PolarHBondContact CE1-OD1 3.09Å; H356-D554 VanDerWaalsContact CE1-OD1 3.31Å; H356-D554 IonicContact ND1-OD1 3.91Å; H356-D554 PolarHBondContact ND1-OD1 3.42Å
357L95.6Very high90.5Very high8 Ų846.6 Ų46.64%0.04223%0.231CC..EExtended strand (participates in β ladder)trans-123.6133.5-179.8-175.573.8000108.8W24 M345 I346 L347 P368 S369 V371W24-L357 HydrophobicContact CH2-CD1 3.72Å; W24-L357 HydrophobicContact CZ3-CD1 3.94Å; M345-L357 HydrophobicContact CB-CD1 4.11Å; M345-L357 HydrophobicContact SD-CD1 4.48Å; M345-L357 HydrophobicContact SD-CD2 4.3Å; I346-L357 WeakPolarHBondContact O-CA 3.15Å; L347-L357 HydrophobicContact CB-CD1 4.2Å; L347-L357 HydrophobicContact CD1-CB 4.21Å; L347-L357 HydrophobicContact CD1-CD1 3.94Å; L357-P368 CarbonylContact O-C 3.58Å; L357-P368 WeakPolarHBondContact O-CA 3.37Å; L357-S369 PolarHBondContact O-N 3.22Å; L357-V371 HydrophobicContact CB-CG1 3.26Å; L357-V371 HydrophobicContact CD2-CG1 4.08Å; L357-V371 HydrophobicContact CG-CG1 4.3Å
358W95.5Very high90.3Very high15 Ų1550.1 Ų50.16%0.05725%0.254CS..EExtended strand (participates in β ladder)trans-119.8138.5169.1-59.1-102.7000109.3M306 V324 F334 M345 I346 A348 H356 W366 R367M306-W358 HydrophobicContact SD-CZ3 4.07Å; V324-W358 HydrophobicContact CB-CD2 4.2Å; V324-W358 HydrophobicContact CB-CG 4.39Å; V324-W358 HydrophobicContact CB-CZ2 4.31Å; V324-W358 HydrophobicContact CG1-CG 4.34Å; V324-W358 HydrophobicContact CG2-CD2 3.88Å; V324-W358 HydrophobicContact CG2-CE3 4.05Å; V324-W358 HydrophobicContact CG2-CG 4.37Å; V324-W358 HydrophobicContact CG2-CH2 4.28Å; V324-W358 HydrophobicContact CG2-CZ2 4.15Å; V324-W358 HydrophobicContact CG2-CZ3 4.24Å; F334-W358 HydrophobicContact CZ-CH2 4.03Å; M345-W358 CarbonylContact C-O 3.56Å; M345-W358 VanDerWaalsContact CA-O 3.25Å; M345-W358 WeakPolarHBondContact CA-O 3.26Å; I346-W358 HydrophobicContact CD1-CB 4.34Å; I346-W358 HydrophobicContact CG1-CB 3.86Å; I346-W358 HydrophobicContact CG1-CE3 4.03Å; I346-W358 PolarHBondContact N-O 3.5Å; I346-W358 PolarHBondContact O-N 3.49Å; A348-W358 HydrophobicContact CB-CH2 4.04Å; A348-W358 HydrophobicContact CB-CZ3 3.79Å; H356-W358 HydrophobicContact CB-CE3 4.28Å; H356-W358 HydrophobicContact CB-CH2 3.21Å; H356-W358 HydrophobicContact CB-CZ2 3.9Å; H356-W358 HydrophobicContact CB-CZ3 3.42Å; H356-W358 VanDerWaalsContact CB-CZ3 3.42Å; H356-W358 WeakPolarHBondContact O-CZ3 3.4Å; W358-W366 HydrophobicContact CB-CE3 3.88Å; W358-R367 CarbonylContact C-O 3.44Å; W358-R367 VanDerWaalsContact CA-O 3.24Å; W358-R367 WeakPolarHBondContact CA-O 3.44Å
359H93.3Very high90.1Very high67 Ų6751.7 Ų51.731%0.3127%0.265SS..EExtended strand (participates in β ladder)trans-112136.9175.1171.6-85.7000109.4M345 D361 R367M345-H359 HydrophobicContact CG-CB 4.3Å; H359-D361 PolarHBondContact O-N 3.42Å; H359-R367 PolarHBondContact N-O 3.43Å; H359-R367 PolarHBondContact O-N 3.25Å
360H91.1Very high90Very high67 Ų6752 Ų5231%0.3127%0.267SS..EExtended strand (participates in β ladder)trans-82.6105.4174.5-174.9-108.8000109.8S344 Q364 W366S344-H360 WeakPolarHBondContact O-CB 3.43Å; S344-H360 PolarHBondContact O-N 2.96Å; H360-Q364 WeakPolarHBondContact NE2-CA 3.48Å; H360-W366 HydrophobicContact CB-CD2 4.04Å; H360-W366 HydrophobicContact CB-CE3 4.05Å; H360-W366 HydrophobicContact CB-CH2 3.8Å; H360-W366 HydrophobicContact CB-CZ2 3.8Å; H360-W366 HydrophobicContact CB-CZ3 3.91Å; H360-W366 AromaticContact CD2-CD1 3.86Å; H360-W366 AromaticContact CD2-CE2 3.69Å; H360-W366 AromaticContact CD2-NE1 3.41Å; H360-W366 PolarHBondContact CD2-NE1 2.71Å
361D82.9Confident90.1Very high22 Ų2252.4 Ų52.412%0.11827%0.269CS..  trans-76.3174.4-173.878.39000113.8H359 N363 Q364 E365 R367H359-D361 PolarHBondContact O-N 3.42Å; D361-N363 PolarHBondContact O-N 3.39Å; D361-N363 VanDerWaalsContact O-N 3.17Å; D361-N363 VanDerWaalsContact OD1-C 3.31Å; D361-N363 VanDerWaalsContact OD1-CA 3.26Å; D361-N363 WeakPolarHBondContact OD1-CA 3.48Å; D361-N363 VanDerWaalsContact OD1-CB 3.31Å; D361-N363 WeakPolarHBondContact OD1-CB 3.09Å; D361-N363 PolarHBondContact OD1-N 3.15Å; D361-Q364 PolarHBondContact O-N 3.28Å; D361-Q364 VanDerWaalsContact O-N 3.1Å; D361-Q364 PolarHBondContact OD1-N 3.29Å; D361-Q364 VanDerWaalsContact OD1-N 3.12Å; D361-E365 PolarHBondContact N-O 3.18Å; D361-E365 PolarHBondContact OD1-N 3.28Å; D361-R367 WeakPolarHBondContact OD2-CD 3.48Å; D361-R367 IonicContact OD2-CZ 2.64Å; D361-R367 IonicContact OD2-NE 3.86Å; D361-R367 PolarHBondContact OD2-NE 2.95Å; D361-R367 IonicContact OD2-NH2 3.94Å
362S75.8Confident90.2Very high117 Ų11752 Ų5282%0.81827%0.267SS*.THydrogen-bonded Turntrans-64.2-15.9177.357.10000114.1Q364S362-Q364 VanDerWaalsContact C-N 3.3Å
363N73.4Confident90.4Very high109 Ų10948.9 Ų48.958%0.58325%0.254SS*.THydrogen-bonded Turntrans-926178-55-38.8000112D361 E365D361-N363 PolarHBondContact O-N 3.39Å; D361-N363 VanDerWaalsContact O-N 3.17Å; D361-N363 VanDerWaalsContact OD1-C 3.31Å; D361-N363 VanDerWaalsContact OD1-CA 3.26Å; D361-N363 WeakPolarHBondContact OD1-CA 3.48Å; D361-N363 VanDerWaalsContact OD1-CB 3.31Å; D361-N363 WeakPolarHBondContact OD1-CB 3.09Å; D361-N363 PolarHBondContact OD1-N 3.15Å; N363-E365 VanDerWaalsContact C-N 3.3Å
364Q78.8Confident90.6Very high159 Ų15949 Ų4974%0.74326%0.256SS*.SBendtrans64.728.8-174.7-51.8-165-9.100114.3H360 D361 S362H360-Q364 WeakPolarHBondContact NE2-CA 3.48Å; D361-Q364 PolarHBondContact O-N 3.28Å; D361-Q364 VanDerWaalsContact O-N 3.1Å; D361-Q364 PolarHBondContact OD1-N 3.29Å; D361-Q364 VanDerWaalsContact OD1-N 3.12Å; S362-Q364 VanDerWaalsContact C-N 3.3Å
365E88.2Confident90.8Very high104 Ų10448.2 Ų48.249%0.48625%0.249SC..  trans-109.4142.3174.1-66.4-177.7162.700110.9D361 N363 R367D361-E365 PolarHBondContact N-O 3.18Å; D361-E365 PolarHBondContact OD1-N 3.28Å; N363-E365 VanDerWaalsContact C-N 3.3Å; E365-R367 IonicContact OE2-CZ 3.76Å; E365-R367 IonicContact OE2-NE 3.65Å; E365-R367 IonicContact OE2-NH2 3.91Å; E365-R367 PolarHBondContact OE2-NH2 2.85Å
366W92.3Very high90.7Very high47 Ų4751.2 Ų51.218%0.17826%0.262CS..EExtended strand (participates in β ladder)trans-85.3120.1171.6-71.287.1000109.9L308 V322 V324 I346 W358 H360L308-W366 HydrophobicContact CD2-CZ2 4.4Å; V322-W366 VanDerWaalsContact CG1-CD1 3.41Å; V322-W366 HydrophobicContact CG1-CG 3.92Å; V324-W366 HydrophobicContact CG1-CB 4.07Å; I346-W366 HydrophobicContact CB-CZ3 4.14Å; I346-W366 HydrophobicContact CD1-CD2 4.32Å; I346-W366 HydrophobicContact CD1-CE3 3.89Å; I346-W366 HydrophobicContact CD1-CH2 4.48Å; I346-W366 HydrophobicContact CD1-CZ3 4Å; I346-W366 HydrophobicContact CG1-CE3 3.86Å; I346-W366 HydrophobicContact CG1-CH2 4.37Å; I346-W366 HydrophobicContact CG1-CZ3 3.66Å; I346-W366 HydrophobicContact CG2-CH2 3.63Å; I346-W366 HydrophobicContact CG2-CZ2 4.46Å; I346-W366 HydrophobicContact CG2-CZ3 3.73Å; W358-W366 HydrophobicContact CB-CE3 3.88Å; H360-W366 HydrophobicContact CB-CD2 4.04Å; H360-W366 HydrophobicContact CB-CE3 4.05Å; H360-W366 HydrophobicContact CB-CH2 3.8Å; H360-W366 HydrophobicContact CB-CZ2 3.8Å; H360-W366 HydrophobicContact CB-CZ3 3.91Å; H360-W366 AromaticContact CD2-CD1 3.86Å; H360-W366 AromaticContact CD2-CE2 3.69Å; H360-W366 AromaticContact CD2-NE1 3.41Å; H360-W366 PolarHBondContact CD2-NE1 2.71Å
367R92.1Very high90.8Very high125 Ų12553.6 Ų53.647%0.47228%0.275SS..EExtended strand (participates in β ladder)trans-119.6137.2-179.7-64.5-176.1180-113.4-13.3111.1W358 H359 D361 E365W358-R367 CarbonylContact C-O 3.44Å; W358-R367 VanDerWaalsContact CA-O 3.24Å; W358-R367 WeakPolarHBondContact CA-O 3.44Å; H359-R367 PolarHBondContact N-O 3.43Å; H359-R367 PolarHBondContact O-N 3.25Å; D361-R367 WeakPolarHBondContact OD2-CD 3.48Å; D361-R367 IonicContact OD2-CZ 2.64Å; D361-R367 IonicContact OD2-NE 3.86Å; D361-R367 PolarHBondContact OD2-NE 2.95Å; D361-R367 IonicContact OD2-NH2 3.94Å; E365-R367 IonicContact OE2-CZ 3.76Å; E365-R367 IonicContact OE2-NE 3.65Å; E365-R367 IonicContact OE2-NH2 3.91Å; E365-R367 PolarHBondContact OE2-NH2 2.85Å
368P92.7Very high90.9Very high75 Ų7553.7 Ų53.749%0.48728%0.277SS..EExtended strand (participates in β ladder)trans-63.8146.9175.231-35.9000109.9L357 T552L357-P368 CarbonylContact O-C 3.58Å; L357-P368 WeakPolarHBondContact O-CA 3.37Å; P368-T552 HydrophobicContact CB-CG2 3.89Å; P368-T552 HydrophobicContact CG-CG2 4.22Å
369S92.4Very high91Very high35 Ų3553 Ų5325%0.24527%0.274CS..EExtended strand (participates in β ladder)trans-128.3157-175.6-67.70000111.1L357L357-S369 PolarHBondContact O-N 3.22Å
370V93.1Very high91.3Very high9 Ų951.2 Ų51.26%0.05527%0.266CS..  trans-66134.7177.3-174.80000110.2I46 E549 P550I46-V370 HydrophobicContact CD1-CB 4.19Å; I46-V370 HydrophobicContact CD1-CG1 4.48Å; I46-V370 HydrophobicContact CG2-CG1 4.3Å; V370-E549 HydrophobicContact CG2-CB 4.33Å; V370-E549 HydrophobicContact CG2-CG 3.97Å; V370-P550 HydrophobicContact CG1-CB 3.78Å; V370-P550 HydrophobicContact CG1-CG 4.15Å; V370-P550 WeakPolarHBondContact CG2-O 3.46Å
371V94.8Very high91.6Very high17 Ų1748.2 Ų48.210%0.10325%0.252CS..  trans-134.7163.7177.7-68.20000110.4L355 L357L355-V371 HydrophobicContact CB-CG2 4.41Å; L355-V371 WeakPolarHBondContact O-CG2 3.05Å; L357-V371 HydrophobicContact CB-CG1 3.26Å; L357-V371 HydrophobicContact CD2-CG1 4.08Å; L357-V371 HydrophobicContact CG-CG1 4.3Å
372I94.9Very high92.3Very high9 Ų947.2 Ų47.25%0.04625%0.247CC..  trans-65.7152.5168.959.1166.7000111F32 Y41 I46 V48 L355F32-I372 HydrophobicContact CE1-CD1 3.87Å; F32-I372 HydrophobicContact CZ-CD1 3.71Å; Y41-I372 HydrophobicContact CD2-CD1 3.63Å; Y41-I372 HydrophobicContact CD2-CG1 3.95Å; Y41-I372 HydrophobicContact CD2-CG2 4.06Å; Y41-I372 HydrophobicContact CE2-CB 4.26Å; Y41-I372 HydrophobicContact CE2-CD1 4.03Å; Y41-I372 HydrophobicContact CE2-CG1 3.8Å; Y41-I372 HydrophobicContact CE2-CG2 3.57Å; Y41-I372 HydrophobicContact CG-CD1 3.99Å; Y41-I372 HydrophobicContact CG-CG1 4.45Å; I46-I372 HydrophobicContact CG2-CG2 4.44Å; V48-I372 HydrophobicContact CG2-CD1 3.6Å; L355-I372 HydrophobicContact CD1-CG1 4.3Å
373S94.7Very high93.4Very high11 Ų1142.7 Ų42.78%0.07722%0.216CC..  trans-139.1166.1174.570.20000110.5S12 C13 E418S12-S373 WeakPolarHBondContact CB-O 3.4Å; S12-S373 PolarHBondContact OG-O 2.83Å; C13-S373 PolarHBondContact N-O 3.36Å; C13-S373 CarbonylContact O-C 3.54Å; S373-E418 VanDerWaalsContact CB-OE2 3.23Å; S373-E418 WeakPolarHBondContact CB-OE2 3.4Å; S373-E418 WeakPolarHBondContact OG-CB 3.45Å; S373-E418 PolarHBondContact OG-OE2 3.24Å
374G95.5Very high94.5Very high3 Ų338.2 Ų38.23%0.03119%0.19CC..  trans-176.4173.8172.800000113.3S12 C13 R401S12-G374 WeakPolarHBondContact OG-CA 3.44Å; C13-G374 PolarHBondContact O-N 3.26Å; G374-R401 VanDerWaalsContact C-CZ 3.44Å; G374-R401 PolarHBondContact O-NH1 3.35Å; G374-R401 VanDerWaalsContact O-NH1 3.12Å; G374-R401 PolarHBondContact O-NH2 3.04Å
375H97.4Very high95.2Very high0 Ų030.7 Ų30.70%016%0.156CC..  trans-66.5144.8178.5-72.5-80.9000111.1C14 V379 T393 G395 D397 T399 H824C14-H375 PolarHBondContact SG-O 2.81Å; C14-H375 VanDerWaalsContact SG-O 3.35Å; H375-V379 HydrophobicContact CB-CG2 3.85Å; H375-T393 PolarHBondContact NE2-OG1 2.72Å; H375-T393 VanDerWaalsContact NE2-OG1 3.11Å; H375-G395 PolarHBondContact CE1-N 3.33Å; H375-D397 WeakPolarHBondContact CA-OD2 3.37Å; H375-D397 WeakPolarHBondContact CB-OD2 3.39Å; H375-D397 IonicContact CE1-OD1 3.54Å; H375-D397 IonicContact CG-OD1 3.49Å; H375-D397 IonicContact CG-OD2 3.65Å; H375-D397 IonicContact ND1-OD1 3.57Å; H375-D397 PolarHBondContact ND1-OD1 2.87Å; H375-D397 IonicContact ND1-OD2 3.59Å; H375-D397 PolarHBondContact ND1-OD2 2.87Å; H375-T399 PolarHBondContact CE1-O 2.9Å; H375-T399 PolarHBondContact CE1-OG1 2.97Å; H375-T399 PolarHBondContact ND1-OG1 3.49Å; H375-T399 VanDerWaalsContact ND1-OG1 3.14Å; H375-H824 WeakPolarHBondContact O-CB 3.04Å
376F94.9Very high95.3Very high66 Ų6626.9 Ų26.929%0.28914%0.14SC..SBendtrans-103.48.4176.661.9-97.4000113.8C14 H352 D397 H824C14-F376 WeakPolarHBondContact SG-CA 3.41Å; C14-F376 WeakPolarHBondContact SG-CB 3.19Å; H352-F376 HydrophobicContact CB-CD1 3.79Å; H352-F376 HydrophobicContact CB-CD2 4.32Å; H352-F376 HydrophobicContact CB-CE1 3.75Å; H352-F376 HydrophobicContact CB-CE2 4.28Å; H352-F376 HydrophobicContact CB-CG 4.08Å; H352-F376 HydrophobicContact CB-CZ 3.99Å; H352-F376 AromaticContact CD2-CE2 3.52Å; H352-F376 AromaticContact CD2-CZ 3.64Å; H352-F376 AromaticContact CG-CZ 3.85Å; H352-F376 WeakPolarHBondContact O-CB 3.47Å; H352-F376 WeakPolarHBondContact O-CD1 3.46Å; H352-F376 WeakPolarHBondContact O-CG 3.43Å; F376-D397 HydrophobicContact CD1-CB 3.8Å; F376-D397 HydrophobicContact CD2-CB 3.74Å; F376-D397 HydrophobicContact CE1-CB 3.69Å; F376-D397 HydrophobicContact CE2-CB 3.62Å; F376-D397 HydrophobicContact CG-CB 3.83Å; F376-D397 HydrophobicContact CZ-CB 3.6Å; F376-D397 PolarHBondContact N-OD2 2.79Å; F376-H824 PolarHBondContact O-CE1 3.42Å; F376-H824 PolarHBondContact O-ND1 3.29Å
377N97Very high95.2Very high60 Ų6028.2 Ų28.232%0.32115%0.148SC..SBendtrans-148173.4172.6-157.4-10.5000108.9V379 S396 D397 H824N377-V379 PolarHBondContact O-N 3.07Å; N377-S396 PolarHBondContact ND2-O 3.49Å; N377-S396 VanDerWaalsContact ND2-O 3.11Å; N377-D397 HydrophobicContact CB-CB 3.76Å; N377-H824 VanDerWaalsContact C-CG 3.42Å; N377-H824 VanDerWaalsContact CA-CD2 3.46Å; N377-H824 WeakPolarHBondContact CA-CD2 3.45Å; N377-H824 WeakPolarHBondContact O-CB 3.36Å
378A97.9Very high95.2Very high11 Ų1122.2 Ų22.29%0.09113%0.125CC..  trans-52.6130.5-172.800000113.3G395 S396 A822 H824A378-G395 WeakPolarHBondContact O-CA 3.38Å; A378-S396 PolarHBondContact O-N 2.95Å; A378-A822 HydrophobicContact CB-CB 4.45Å; A378-H824 PolarHBondContact N-CD2 3.4Å
379V98.6Very high95.2Very high0 Ų020 Ų200%011%0.108CC..EExtended strand (participates in β ladder)trans-82.2118.4175.1-170.50000108.3H375 N377 V394 K790 A820 G821 V826H375-V379 HydrophobicContact CB-CG2 3.85Å; N377-V379 PolarHBondContact O-N 3.07Å; V379-V394 WeakPolarHBondContact CG1-O 3.49Å; V379-K790 WeakPolarHBondContact O-CB 3.22Å; V379-K790 WeakPolarHBondContact O-CG 3.45Å; V379-A820 HydrophobicContact CB-CB 3.79Å; V379-A820 HydrophobicContact CG1-CB 3.54Å; V379-G821 PolarHBondContact N-O 3.39Å; V379-G821 VanDerWaalsContact N-O 3.15Å; V379-V826 HydrophobicContact CB-CG2 4.5Å; V379-V826 HydrophobicContact CG1-CG2 4.03Å; V379-V826 HydrophobicContact CG2-CG2 3.95Å
380Q98.1Very high95.3Very high29 Ų2918.3 Ų18.314%0.13610%0.097CC..EExtended strand (participates in β ladder)trans-93.6-38.4-170.6-60.5-58-25.200113.2V394 S396 M429 Q430Q380-V394 PolarHBondContact N-O 2.64Å; Q380-S396 PolarHBondContact NE2-OG 3.11Å; Q380-M429 VanDerWaalsContact CG-O 3.24Å; Q380-M429 WeakPolarHBondContact CG-O 3.39Å; Q380-Q430 WeakPolarHBondContact CB-O 3.13Å
381D98.4Very high95.5Very high4 Ų417.9 Ų17.92%0.0219%0.094CC..EExtended strand (participates in β ladder)trans-150.2162.3-176.5-156.6-3.1000111.8V394 L432 R791D381-V394 HydrophobicContact CB-CG2 3.78Å; D381-V394 PolarHBondContact O-N 3.5Å; D381-L432 HydrophobicContact CB-CG 4.45Å; D381-L432 PolarHBondContact OD2-N 3.21Å; D381-L432 VanDerWaalsContact OD2-N 3.15Å; D381-R791 VanDerWaalsContact CG-NH2 3.3Å; D381-R791 WeakPolarHBondContact OD1-CD 3.46Å; D381-R791 IonicContact OD1-CZ 3.29Å; D381-R791 IonicContact OD1-NE 3.51Å; D381-R791 PolarHBondContact OD1-NE 3.5Å; D381-R791 IonicContact OD1-NH2 2.97Å; D381-R791 PolarHBondContact OD1-NH2 3.48Å; D381-R791 IonicContact OD2-CZ 3.26Å; D381-R791 IonicContact OD2-NH2 2.81Å; D381-R791 PolarHBondContact OD2-NH2 3.08Å
382M97.9Very high95.7Very high1 Ų117.1 Ų17.11%0.0059%0.089CC..EExtended strand (participates in β ladder)trans-152.4155.4178.764.1167.858.300112I391 I392 T393 R791 R793 A818 S819 A820 V826M382-I391 HydrophobicContact CB-CD1 4.23Å; M382-I391 HydrophobicContact CE-CD1 4.27Å; M382-I391 HydrophobicContact CG-CD1 4.5Å; M382-I391 HydrophobicContact SD-CD1 3.76Å; M382-I392 CarbonylContact C-O 3.59Å; M382-I392 VanDerWaalsContact CA-O 3.28Å; M382-I392 WeakPolarHBondContact CA-O 3.31Å; M382-T393 HydrophobicContact CB-CG2 3.92Å; M382-R791 HydrophobicContact CG-CB 4.08Å; M382-R791 HydrophobicContact CG-CG 3.89Å; M382-R793 HydrophobicContact CG-CB 4.35Å; M382-R793 HydrophobicContact CG-CG 3.87Å; M382-R793 HydrophobicContact SD-CB 4.05Å; M382-R793 HydrophobicContact SD-CG 4.19Å; M382-A818 HydrophobicContact CE-CB 4.23Å; M382-A818 HydrophobicContact SD-CB 3.63Å; M382-S819 WeakPolarHBondContact CE-O 3.43Å; M382-A820 HydrophobicContact CE-CB 3.39Å; M382-V826 HydrophobicContact CE-CG1 4.19Å
383S97.3Very high95.9Very high23 Ų2316.7 Ų16.716%0.1619%0.087CC..EExtended strand (participates in β ladder)trans-144.9135.5169.9-173.90000109.5I392 M434S383-I392 PolarHBondContact N-O 2.97Å; S383-I392 WeakPolarHBondContact O-CG2 3.41Å; S383-I392 PolarHBondContact O-N 2.59Å; S383-M434 WeakPolarHBondContact OG-CG 3.09Å
384W96.6Very high96.1Very high14 Ų1416.1 Ų16.15%0.0538%0.083CC..EExtended strand (participates in β ladder)trans-64.9150160.3-71.299.3000109.5I391 W416 R793 R795 P796 A818 I828W384-I391 HydrophobicContact CD2-CB 4.33Å; W384-I391 HydrophobicContact CD2-CD1 4.44Å; W384-I391 HydrophobicContact CD2-CG1 4.49Å; W384-I391 HydrophobicContact CE3-CB 4.05Å; W384-I391 HydrophobicContact CZ2-CD1 4.38Å; W384-I391 HydrophobicContact CZ3-CB 4.16Å; W384-W416 AromaticContact CH2-CH2 3.71Å; W384-W416 HydrophobicContact CH2-CH2 3.71Å; W384-W416 HydrophobicContact CH2-CZ2 4.41Å; W384-W416 HydrophobicContact CH2-CZ3 4.24Å; W384-W416 AromaticContact CZ3-CH2 3.6Å; W384-W416 HydrophobicContact CZ3-CH2 3.6Å; W384-W416 HydrophobicContact CZ3-CZ3 4.02Å; W384-R793 PolarHBondContact NE1-O 3.26Å; W384-R795 HydrophobicContact CD2-CB 4.15Å; W384-R795 HydrophobicContact CD2-CG 4.26Å; W384-R795 HydrophobicContact CE3-CB 4.47Å; W384-R795 HydrophobicContact CE3-CG 4.14Å; W384-R795 HydrophobicContact CH2-CB 4.22Å; W384-R795 HydrophobicContact CH2-CG 4.29Å; W384-R795 HydrophobicContact CZ2-CB 3.86Å; W384-R795 HydrophobicContact CZ2-CG 4.39Å; W384-R795 HydrophobicContact CZ3-CG 4.17Å; W384-P796 HydrophobicContact CB-CG 4.37Å; W384-A818 HydrophobicContact CZ2-CB 3.74Å; W384-I828 HydrophobicContact CH2-CD1 4.27Å; W384-I828 HydrophobicContact CH2-CG2 4.33Å; W384-I828 HydrophobicContact CZ2-CG2 4.46Å
385D94Very high96.2Very high2 Ų216 Ų161%0.0118%0.082CC..  trans-65.3160.5162.388.1-72.5000110.1E387 G388 E389 F390 M434D385-E387 PolarHBondContact O-N 2.9Å; D385-E387 WeakPolarHBondContact OD2-CA 3.01Å; D385-E387 WeakPolarHBondContact OD2-CB 3.49Å; D385-E387 PolarHBondContact OD2-N 3.49Å; D385-G388 PolarHBondContact O-N 2.8Å; D385-G388 WeakPolarHBondContact OD1-CA 3.33Å; D385-G388 PolarHBondContact OD1-N 2.99Å; D385-G388 PolarHBondContact OD2-N 2.85Å; D385-E389 PolarHBondContact OD1-N 3.38Å; D385-F390 HydrophobicContact CB-CD1 3.73Å; D385-F390 HydrophobicContact CB-CD2 3.82Å; D385-F390 HydrophobicContact CB-CE1 3.46Å; D385-F390 VanDerWaalsContact CB-CE1 3.46Å; D385-F390 HydrophobicContact CB-CE2 3.56Å; D385-F390 HydrophobicContact CB-CG 3.93Å; D385-F390 HydrophobicContact CB-CZ 3.4Å; D385-F390 PolarHBondContact N-O 3.31Å; D385-F390 PolarHBondContact OD1-N 3.42Å; D385-M434 HydrophobicContact CB-CE 3.94Å
386P90.3Very high96.2Very high24 Ų2416.5 Ų16.516%0.1569%0.085CC..THydrogen-bonded Turntrans-46.8-38.4178.8-32.640.2000115.1R437P386-R437 HydrophobicContact CG-CB 4.23Å
387E89.6Confident96.2Very high74 Ų7413.6 Ų13.635%0.3467%0.073SC..THydrogen-bonded Turntrans-99.30.7-172.5-58.2-52.313900111.8D385 E389 R797D385-E387 PolarHBondContact O-N 2.9Å; D385-E387 WeakPolarHBondContact OD2-CA 3.01Å; D385-E387 WeakPolarHBondContact OD2-CB 3.49Å; D385-E387 PolarHBondContact OD2-N 3.49Å; E387-E389 HydrophobicContact CB-CG 4.32Å; E387-E389 PolarHBondContact O-N 2.84Å; E387-R797 WeakPolarHBondContact O-CD 3.46Å; E387-R797 PolarHBondContact O-NE 2.86Å; E387-R797 PolarHBondContact O-NH1 3.28Å; E387-R797 IonicContact OE2-CZ 2.94Å; E387-R797 IonicContact OE2-NE 3.78Å; E387-R797 IonicContact OE2-NH2 3.53Å; E387-R797 PolarHBondContact OE2-NH2 2.86Å
388G92.1Very high96.1Very high0 Ų014 Ų140%07%0.073CC..SBendtrans57.630-178.700000114D385 R795D385-G388 PolarHBondContact O-N 2.8Å; D385-G388 WeakPolarHBondContact OD1-CA 3.33Å; D385-G388 PolarHBondContact OD1-N 2.99Å; D385-G388 PolarHBondContact OD2-N 2.85Å; G388-R795 VanDerWaalsContact O-CZ 3.24Å; G388-R795 PolarHBondContact O-NE 3.19Å; G388-R795 PolarHBondContact O-NH2 2.93Å
389E92.7Very high96Very high27 Ų2713.7 Ų13.713%0.1267%0.07CC..SBendtrans-89.6-21.9173.5-66.7-179.5-173.500112.4D385 E387 T404 P405 R437 F462 R797D385-E389 PolarHBondContact OD1-N 3.38Å; E387-E389 HydrophobicContact CB-CG 4.32Å; E387-E389 PolarHBondContact O-N 2.84Å; E389-T404 PolarHBondContact O-OG1 3.4Å; E389-P405 VanDerWaalsContact O-CD 3.24Å; E389-P405 WeakPolarHBondContact O-CD 3.48Å; E389-R437 IonicContact OE2-CZ 3.84Å; E389-R437 IonicContact OE2-NH2 3.87Å; E389-R437 PolarHBondContact OE2-NH2 2.94Å; E389-F462 HydrophobicContact CB-CZ 4.24Å; E389-R797 IonicContact OE1-CZ 3.17Å; E389-R797 IonicContact OE1-NH1 3.33Å; E389-R797 PolarHBondContact OE1-NH1 3.03Å; E389-R797 IonicContact OE1-NH2 3.47Å
390F95.8Very high96Very high0 Ų013.7 Ų13.70%07%0.07CC..  trans-147.7165.6173.768.6-100000112D385 L402 F403 M434 R437 F438 F462D385-F390 HydrophobicContact CB-CD1 3.73Å; D385-F390 HydrophobicContact CB-CD2 3.82Å; D385-F390 HydrophobicContact CB-CE1 3.46Å; D385-F390 VanDerWaalsContact CB-CE1 3.46Å; D385-F390 HydrophobicContact CB-CE2 3.56Å; D385-F390 HydrophobicContact CB-CG 3.93Å; D385-F390 HydrophobicContact CB-CZ 3.4Å; D385-F390 PolarHBondContact N-O 3.31Å; D385-F390 PolarHBondContact OD1-N 3.42Å; F390-L402 HydrophobicContact CB-CD2 3.84Å; F390-L402 HydrophobicContact CB-CG 4.48Å; F390-L402 HydrophobicContact CD2-CD1 3.61Å; F390-L402 HydrophobicContact CD2-CD2 3.71Å; F390-L402 HydrophobicContact CD2-CG 3.49Å; F390-L402 VanDerWaalsContact CD2-CG 3.49Å; F390-L402 HydrophobicContact CE2-CD1 3.41Å; F390-L402 VanDerWaalsContact CE2-CD1 3.41Å; F390-L402 HydrophobicContact CE2-CD2 4.35Å; F390-L402 HydrophobicContact CE2-CG 3.85Å; F390-L402 HydrophobicContact CG-CD1 4.34Å; F390-L402 HydrophobicContact CG-CD2 3.82Å; F390-L402 HydrophobicContact CG-CG 4.15Å; F390-L402 HydrophobicContact CZ-CD1 4Å; F390-F403 CarbonylContact C-O 3.6Å; F390-F403 VanDerWaalsContact CA-O 3.25Å; F390-F403 WeakPolarHBondContact CA-O 3.48Å; F390-F403 VanDerWaalsContact CB-O 3.23Å; F390-F403 WeakPolarHBondContact CB-O 3.45Å; F390-M434 HydrophobicContact CE2-CE 3.79Å; F390-M434 HydrophobicContact CZ-CE 3.72Å; F390-R437 WeakPolarHBondContact CZ-O 3.01Å; F390-F438 HydrophobicContact CE1-CD1 4.32Å; F390-F438 AromaticContact CE1-CE1 3.97Å; F390-F438 HydrophobicContact CE1-CE1 3.97Å; F390-F438 HydrophobicContact CZ-CD1 4.42Å; F390-F462 HydrophobicContact CB-CE2 4.38Å; F390-F462 AromaticContact CD1-CE2 3.83Å; F390-F462 HydrophobicContact CD1-CE2 3.83Å; F390-F462 AromaticContact CD1-CZ 3.86Å; F390-F462 HydrophobicContact CD1-CZ 3.86Å; F390-F462 HydrophobicContact CE1-CZ 4.49Å; F390-F462 HydrophobicContact CG-CE2 4.49Å
391I97.5Very high96Very high1 Ų112.7 Ų12.71%0.0057%0.065CC..EExtended strand (participates in β ladder)trans-121140.6174.1-170.7169.3000110.3M382 W384 T393 L402 F403 A818 I828M382-I391 HydrophobicContact CB-CD1 4.23Å; M382-I391 HydrophobicContact CE-CD1 4.27Å; M382-I391 HydrophobicContact CG-CD1 4.5Å; M382-I391 HydrophobicContact SD-CD1 3.76Å; W384-I391 HydrophobicContact CD2-CB 4.33Å; W384-I391 HydrophobicContact CD2-CD1 4.44Å; W384-I391 HydrophobicContact CD2-CG1 4.49Å; W384-I391 HydrophobicContact CE3-CB 4.05Å; W384-I391 HydrophobicContact CZ2-CD1 4.38Å; W384-I391 HydrophobicContact CZ3-CB 4.16Å; I391-T393 HydrophobicContact CD1-CG2 4.48Å; I391-T393 HydrophobicContact CG1-CG2 4.27Å; I391-L402 CarbonylContact O-C 3.52Å; I391-L402 VanDerWaalsContact O-CA 3.32Å; I391-L402 WeakPolarHBondContact O-CA 3.22Å; I391-F403 HydrophobicContact CG2-CB 3.87Å; I391-F403 HydrophobicContact CG2-CD2 4.28Å; I391-F403 PolarHBondContact N-O 2.82Å; I391-F403 PolarHBondContact O-N 3.15Å; I391-A818 HydrophobicContact CD1-CB 3.32Å; I391-I828 HydrophobicContact CG2-CD1 4.32Å
392I98.3Very high96Very high0 Ų012.5 Ų12.50%06%0.064CC..EExtended strand (participates in β ladder)trans-112.4140.3171.4-164.8169.7000109.7M382 S383 T400 R401 P422 L432 M434 F440M382-I392 CarbonylContact C-O 3.59Å; M382-I392 VanDerWaalsContact CA-O 3.28Å; M382-I392 WeakPolarHBondContact CA-O 3.31Å; S383-I392 PolarHBondContact N-O 2.97Å; S383-I392 WeakPolarHBondContact O-CG2 3.41Å; S383-I392 PolarHBondContact O-N 2.59Å; I392-T400 HydrophobicContact CD1-CG2 3.49Å; I392-T400 VanDerWaalsContact CD1-CG2 3.49Å; I392-T400 HydrophobicContact CG1-CG2 3.49Å; I392-T400 VanDerWaalsContact CG1-CG2 3.49Å; I392-R401 CarbonylContact C-O 3.56Å; I392-R401 WeakPolarHBondContact CA-O 3.48Å; I392-P422 HydrophobicContact CD1-CG 4.22Å; I392-L432 HydrophobicContact CG2-CD1 3.63Å; I392-L432 HydrophobicContact CG2-CD2 4.19Å; I392-M434 HydrophobicContact CG2-CG 4.05Å; I392-M434 HydrophobicContact CG2-SD 3.74Å; I392-F440 HydrophobicContact CD1-CD1 3.52Å; I392-F440 HydrophobicContact CD1-CD2 4.49Å; I392-F440 HydrophobicContact CD1-CE1 3.63Å; I392-F440 HydrophobicContact CD1-CG 3.99Å; I392-F440 HydrophobicContact CD1-CZ 4.19Å
393T98.7Very high96Very high0 Ų012.5 Ų12.50%06%0.064CC..EExtended strand (participates in β ladder)trans-136150.4-173.457.70000110.2H375 M382 I391 T400 R401 V826H375-T393 PolarHBondContact NE2-OG1 2.72Å; H375-T393 VanDerWaalsContact NE2-OG1 3.11Å; M382-T393 HydrophobicContact CB-CG2 3.92Å; I391-T393 HydrophobicContact CD1-CG2 4.48Å; I391-T393 HydrophobicContact CG1-CG2 4.27Å; T393-T400 CarbonylContact O-C 3.54Å; T393-T400 VanDerWaalsContact O-CA 3.25Å; T393-T400 WeakPolarHBondContact O-CA 3.42Å; T393-R401 PolarHBondContact N-O 2.86Å; T393-R401 PolarHBondContact O-N 3.15Å; T393-R401 PolarHBondContact OG1-O 3.39Å; T393-V826 HydrophobicContact CG2-CG1 4.18Å; T393-V826 HydrophobicContact CG2-CG2 3.99Å
394V98.6Very high95.9Very high0 Ų011.4 Ų11.40%06%0.056CC..EExtended strand (participates in β ladder)trans-128.2142174.9-72.60000111.2V379 Q380 D381 T399 T400 M429 L432V379-V394 WeakPolarHBondContact CG1-O 3.49Å; Q380-V394 PolarHBondContact N-O 2.64Å; D381-V394 HydrophobicContact CB-CG2 3.78Å; D381-V394 PolarHBondContact O-N 3.5Å; V394-T399 WeakPolarHBondContact CA-O 3.37Å; V394-T400 HydrophobicContact CG1-CG2 3.98Å; V394-T400 WeakPolarHBondContact CG1-OG1 3.44Å; V394-M429 HydrophobicContact CB-CB 3.63Å; V394-M429 HydrophobicContact CB-CG 4.33Å; V394-M429 HydrophobicContact CG1-CB 4.17Å; V394-M429 HydrophobicContact CG1-CE 4.2Å; V394-M429 HydrophobicContact CG1-CG 4.47Å; V394-M429 HydrophobicContact CG2-CB 4.21Å; V394-L432 HydrophobicContact CB-CD2 3.97Å; V394-L432 HydrophobicContact CG1-CB 4Å; V394-L432 HydrophobicContact CG1-CD2 3.49Å; V394-L432 VanDerWaalsContact CG1-CD2 3.49Å; V394-L432 HydrophobicContact CG1-CG 4.34Å; V394-L432 HydrophobicContact CG2-CB 4.28Å; V394-L432 HydrophobicContact CG2-CD2 3.78Å; V394-L432 HydrophobicContact CG2-CG 4.31Å
395G97.9Very high95.8Very high0 Ų011.3 Ų11.30%06%0.058CC..EExtended strand (participates in β ladder)trans-129.5160.2-178.200000114.5H375 A378 D397 Q398 T399 M429H375-G395 PolarHBondContact CE1-N 3.33Å; A378-G395 WeakPolarHBondContact O-CA 3.38Å; G395-D397 PolarHBondContact O-N 2.51Å; G395-D397 VanDerWaalsContact O-N 3.07Å; G395-Q398 PolarHBondContact O-N 3.47Å; G395-Q398 VanDerWaalsContact O-N 3.08Å; G395-T399 PolarHBondContact N-O 3.36Å; G395-T399 VanDerWaalsContact N-O 3.11Å; G395-M429 VanDerWaalsContact O-CB 3.25Å; G395-M429 WeakPolarHBondContact O-CB 3.27Å; G395-M429 PolarHBondContact O-N 3.5Å; G395-M429 VanDerWaalsContact O-N 3.15Å
396S97.5Very high95.8Very high10 Ų1011.8 Ų11.87%0.076%0.059CC..THydrogen-bonded Turntrans-68.13.4166.6-60.90000112.9N377 A378 Q380 Q398N377-S396 PolarHBondContact ND2-O 3.49Å; N377-S396 VanDerWaalsContact ND2-O 3.11Å; A378-S396 PolarHBondContact O-N 2.95Å; Q380-S396 PolarHBondContact NE2-OG 3.11Å; S396-Q398 PolarHBondContact O-N 3.3Å
397D95.3Very high95.8Very high6 Ų613.8 Ų13.83%0.0327%0.071CC..THydrogen-bonded Turntrans-85.79.2168.375.9-18.5000111.6H375 F376 N377 G395 T399 R401H375-D397 WeakPolarHBondContact CA-OD2 3.37Å; H375-D397 WeakPolarHBondContact CB-OD2 3.39Å; H375-D397 IonicContact CE1-OD1 3.54Å; H375-D397 IonicContact CG-OD1 3.49Å; H375-D397 IonicContact CG-OD2 3.65Å; H375-D397 IonicContact ND1-OD1 3.57Å; H375-D397 PolarHBondContact ND1-OD1 2.87Å; H375-D397 IonicContact ND1-OD2 3.59Å; H375-D397 PolarHBondContact ND1-OD2 2.87Å; F376-D397 HydrophobicContact CD1-CB 3.8Å; F376-D397 HydrophobicContact CD2-CB 3.74Å; F376-D397 HydrophobicContact CE1-CB 3.69Å; F376-D397 HydrophobicContact CE2-CB 3.62Å; F376-D397 HydrophobicContact CG-CB 3.83Å; F376-D397 HydrophobicContact CZ-CB 3.6Å; F376-D397 PolarHBondContact N-OD2 2.79Å; N377-D397 HydrophobicContact CB-CB 3.76Å; G395-D397 PolarHBondContact O-N 2.51Å; G395-D397 VanDerWaalsContact O-N 3.07Å; D397-T399 PolarHBondContact O-N 3.06Å; D397-T399 PolarHBondContact OD1-N 2.84Å; D397-T399 VanDerWaalsContact OD1-N 3.09Å; D397-T399 PolarHBondContact OD1-OG1 2.98Å; D397-T399 PolarHBondContact OD2-OG1 3.49Å; D397-R401 IonicContact OD2-CZ 3.82Å; D397-R401 IonicContact OD2-NE 3.67Å; D397-R401 IonicContact OD2-NH2 2.75Å; D397-R401 PolarHBondContact OD2-NH2 2.78Å
398Q95.4Very high95.7Very high67 Ų6715.6 Ų15.631%0.3138%0.075SC..SBendtrans70.115.7175.7-42.9179.7-9.500112.9G395 S396 H425 D428G395-Q398 PolarHBondContact O-N 3.47Å; G395-Q398 VanDerWaalsContact O-N 3.08Å; S396-Q398 PolarHBondContact O-N 3.3Å; Q398-H425 HydrophobicContact CB-CB 4.28Å; Q398-H425 WeakPolarHBondContact CB-O 3.49Å; Q398-H425 WeakPolarHBondContact O-CB 3.39Å; Q398-H425 PolarHBondContact O-N 3.31Å; Q398-H425 PolarHBondContact OE1-O 3.4Å; Q398-D428 PolarHBondContact NE2-OD1 2.96Å
399T95.8Very high95.3Very high6 Ų623.9 Ų23.94%0.03711%0.111CC..EExtended strand (participates in β ladder)trans-112.2152.3-179.570.20000112.7H375 V394 G395 D397 R401 Q423H375-T399 PolarHBondContact CE1-O 2.9Å; H375-T399 PolarHBondContact CE1-OG1 2.97Å; H375-T399 PolarHBondContact ND1-OG1 3.49Å; H375-T399 VanDerWaalsContact ND1-OG1 3.14Å; V394-T399 WeakPolarHBondContact CA-O 3.37Å; G395-T399 PolarHBondContact N-O 3.36Å; G395-T399 VanDerWaalsContact N-O 3.11Å; D397-T399 PolarHBondContact O-N 3.06Å; D397-T399 PolarHBondContact OD1-N 2.84Å; D397-T399 VanDerWaalsContact OD1-N 3.09Å; D397-T399 PolarHBondContact OD1-OG1 2.98Å; D397-T399 PolarHBondContact OD2-OG1 3.49Å; T399-R401 PolarHBondContact OG1-NE 2.83Å; T399-R401 VanDerWaalsContact OG1-NE 3.13Å; T399-Q423 WeakPolarHBondContact CA-O 3.45Å
400T98.1Very high94.7Very high0 Ų027 Ų270%015%0.151CC..EExtended strand (participates in β ladder)trans-110.9128.1161.2-57.90000107.5I392 T393 V394 R421 P422 Q423 F440I392-T400 HydrophobicContact CD1-CG2 3.49Å; I392-T400 VanDerWaalsContact CD1-CG2 3.49Å; I392-T400 HydrophobicContact CG1-CG2 3.49Å; I392-T400 VanDerWaalsContact CG1-CG2 3.49Å; T393-T400 CarbonylContact O-C 3.54Å; T393-T400 VanDerWaalsContact O-CA 3.25Å; T393-T400 WeakPolarHBondContact O-CA 3.42Å; V394-T400 HydrophobicContact CG1-CG2 3.98Å; V394-T400 WeakPolarHBondContact CG1-OG1 3.44Å; T400-R421 CarbonylContact O-C 3.6Å; T400-R421 VanDerWaalsContact O-CA 3.31Å; T400-R421 WeakPolarHBondContact O-CA 3.4Å; T400-R421 WeakPolarHBondContact O-CG 3.32Å; T400-P422 HydrophobicContact CG2-CB 4.39Å; T400-P422 HydrophobicContact CG2-CG 4.42Å; T400-P422 WeakPolarHBondContact O-CD 3.48Å; T400-Q423 PolarHBondContact N-O 2.78Å; T400-Q423 PolarHBondContact OG1-OE1 3.05Å; T400-F440 HydrophobicContact CG2-CE2 4.24Å; T400-F440 HydrophobicContact CG2-CZ 3.98Å
401R98.2Very high94.2Very high7 Ų729.5 Ų29.53%0.02617%0.168CC..EExtended strand (participates in β ladder)trans-126.6143.3-175.3-60.3-178.5-176.4-119.76.2111.8G374 I392 T393 D397 T399 F403 E418 R421G374-R401 VanDerWaalsContact C-CZ 3.44Å; G374-R401 PolarHBondContact O-NH1 3.35Å; G374-R401 VanDerWaalsContact O-NH1 3.12Å; G374-R401 PolarHBondContact O-NH2 3.04Å; I392-R401 CarbonylContact C-O 3.56Å; I392-R401 WeakPolarHBondContact CA-O 3.48Å; T393-R401 PolarHBondContact N-O 2.86Å; T393-R401 PolarHBondContact O-N 3.15Å; T393-R401 PolarHBondContact OG1-O 3.39Å; D397-R401 IonicContact OD2-CZ 3.82Å; D397-R401 IonicContact OD2-NE 3.67Å; D397-R401 IonicContact OD2-NH2 2.75Å; D397-R401 PolarHBondContact OD2-NH2 2.78Å; T399-R401 PolarHBondContact OG1-NE 2.83Å; T399-R401 VanDerWaalsContact OG1-NE 3.13Å; R401-F403 HydrophobicContact CB-CE2 3.7Å; R401-F403 HydrophobicContact CB-CZ 3.96Å; R401-E418 HydrophobicContact CB-CG 4.4Å; R401-E418 IonicContact CZ-OE2 2.8Å; R401-E418 IonicContact NH1-OE1 3.69Å; R401-E418 IonicContact NH1-OE2 3.55Å; R401-E418 PolarHBondContact NH1-OE2 3.49Å; R401-R421 VanDerWaalsContact NH1-NH2 3.1Å
402L98.1Very high93.5Very high0 Ų035.2 Ų35.20%021%0.208CC..EExtended strand (participates in β ladder)trans-123.2123.4-176.6-169.9159.2000111.2F390 I391 E418 I419 S420 P422 F458 W562F390-L402 HydrophobicContact CB-CD2 3.84Å; F390-L402 HydrophobicContact CB-CG 4.48Å; F390-L402 HydrophobicContact CD2-CD1 3.61Å; F390-L402 HydrophobicContact CD2-CD2 3.71Å; F390-L402 HydrophobicContact CD2-CG 3.49Å; F390-L402 VanDerWaalsContact CD2-CG 3.49Å; F390-L402 HydrophobicContact CE2-CD1 3.41Å; F390-L402 VanDerWaalsContact CE2-CD1 3.41Å; F390-L402 HydrophobicContact CE2-CD2 4.35Å; F390-L402 HydrophobicContact CE2-CG 3.85Å; F390-L402 HydrophobicContact CG-CD1 4.34Å; F390-L402 HydrophobicContact CG-CD2 3.82Å; F390-L402 HydrophobicContact CG-CG 4.15Å; F390-L402 HydrophobicContact CZ-CD1 4Å; I391-L402 CarbonylContact O-C 3.52Å; I391-L402 VanDerWaalsContact O-CA 3.32Å; I391-L402 WeakPolarHBondContact O-CA 3.22Å; L402-E418 VanDerWaalsContact O-CA 3.31Å; L402-E418 WeakPolarHBondContact O-CA 3.35Å; L402-I419 HydrophobicContact CD2-CD1 3.61Å; L402-I419 HydrophobicContact CD2-CG1 3.47Å; L402-I419 VanDerWaalsContact CD2-CG1 3.47Å; L402-I419 PolarHBondContact O-N 2.91Å; L402-S420 PolarHBondContact N-O 3.41Å; L402-P422 HydrophobicContact CB-CG 4.46Å; L402-F458 HydrophobicContact CD1-CE2 4.33Å; L402-F458 HydrophobicContact CD1-CZ 3.74Å; L402-F458 HydrophobicContact CD2-CZ 4.19Å; L402-W562 HydrophobicContact CD1-CH2 4.1Å; L402-W562 HydrophobicContact CD1-CZ2 3.7Å
403F97.8Very high92.9Very high1 Ų138.3 Ų38.30%0.00422%0.222CC..EExtended strand (participates in β ladder)trans-117.1135.9-177.4-55.2-92.5000112.4H10 S12 F390 I391 R401 W416 H417 E418H10-F403 AromaticContact NE2-CD1 3.73Å; S12-F403 VanDerWaalsContact OG-CE1 3.31Å; S12-F403 WeakPolarHBondContact OG-CE1 3.49Å; S12-F403 WeakPolarHBondContact OG-CZ 3.41Å; F390-F403 CarbonylContact C-O 3.6Å; F390-F403 VanDerWaalsContact CA-O 3.25Å; F390-F403 WeakPolarHBondContact CA-O 3.48Å; F390-F403 VanDerWaalsContact CB-O 3.23Å; F390-F403 WeakPolarHBondContact CB-O 3.45Å; I391-F403 HydrophobicContact CG2-CB 3.87Å; I391-F403 HydrophobicContact CG2-CD2 4.28Å; I391-F403 PolarHBondContact N-O 2.82Å; I391-F403 PolarHBondContact O-N 3.15Å; R401-F403 HydrophobicContact CB-CE2 3.7Å; R401-F403 HydrophobicContact CB-CZ 3.96Å; F403-W416 HydrophobicContact CB-CE3 4.45Å; F403-H417 VanDerWaalsContact CA-O 3.25Å; F403-H417 WeakPolarHBondContact CA-O 3.32Å; F403-E418 HydrophobicContact CD1-CB 3.87Å; F403-E418 HydrophobicContact CE1-CB 3.63Å; F403-E418 HydrophobicContact CE1-CG 4.26Å; F403-E418 HydrophobicContact CZ-CB 4.34Å
404T95.7Very high92.6Very high1 Ų140.1 Ų40.11%0.00623%0.231CC..EExtended strand (participates in β ladder)trans-136.2153.1179.1-172.20000110.6E389 W416 H417 I419 I465E389-T404 PolarHBondContact O-OG1 3.4Å; T404-W416 WeakPolarHBondContact O-CA 3.4Å; T404-H417 PolarHBondContact N-O 3.43Å; T404-H417 PolarHBondContact O-N 2.92Å; T404-I419 HydrophobicContact CG2-CB 4.23Å; T404-I419 HydrophobicContact CG2-CD1 3.59Å; T404-I419 HydrophobicContact CG2-CG1 3.75Å; T404-I419 HydrophobicContact CG2-CG2 3.5Å; T404-I419 VanDerWaalsContact CG2-CG2 3.5Å; T404-I465 HydrophobicContact CG2-CG2 4.36Å
405P94.6Very high92.3Very high12 Ų1240.7 Ų40.78%0.07824%0.235CC..EExtended strand (participates in β ladder)trans-66.7144.3167.528.8-34.9000110.7E389 I414 T415 W416E389-P405 VanDerWaalsContact O-CD 3.24Å; E389-P405 WeakPolarHBondContact O-CD 3.48Å; P405-I414 HydrophobicContact CB-CG2 3.66Å; P405-T415 CarbonylContact C-O 3.56Å; P405-T415 WeakPolarHBondContact CA-O 3.45Å; P405-W416 HydrophobicContact CB-CD2 4.37Å; P405-W416 HydrophobicContact CB-CZ2 4.44Å; P405-W416 HydrophobicContact CG-CH2 4.41Å; P405-W416 HydrophobicContact CG-CZ2 4.34Å
406W93.9Very high92.2Very high12 Ų1241.1 Ų41.15%0.04524%0.237CC..EExtended strand (participates in β ladder)trans-137.4141.4175.7171.758.5000109.5I46 R408 T415 H417 I465 E549 P550I46-W406 HydrophobicContact CD1-CH2 4.47Å; I46-W406 HydrophobicContact CD1-CZ3 4.02Å; W406-R408 HydrophobicContact CH2-CB 3.92Å; W406-R408 HydrophobicContact CH2-CG 3.82Å; W406-R408 HydrophobicContact CZ2-CB 4.01Å; W406-R408 HydrophobicContact CZ2-CG 4.03Å; W406-R408 HydrophobicContact CZ3-CB 4.23Å; W406-R408 HydrophobicContact CZ3-CG 4.5Å; W406-T415 PolarHBondContact N-O 3.3Å; W406-T415 PolarHBondContact O-N 3.41Å; W406-H417 AromaticContact CE3-CD2 3.62Å; W406-H417 AromaticContact CE3-NE2 3.6Å; W406-I465 HydrophobicContact CB-CG2 4.21Å; W406-I465 HydrophobicContact CG-CG2 4.22Å; W406-E549 HydrophobicContact CH2-CB 4.13Å; W406-E549 HydrophobicContact CZ2-CB 3.57Å; W406-P550 HydrophobicContact CB-CG 4.24Å; W406-P550 HydrophobicContact CD2-CG 3.71Å; W406-P550 VanDerWaalsContact CE2-CD 3.44Å; W406-P550 HydrophobicContact CE3-CG 3.66Å; W406-P550 HydrophobicContact CG-CG 3.97Å; W406-P550 HydrophobicContact CZ3-CG 4.17Å
407T91.1Very high92.1Very high65 Ų6540.9 Ų40.940%0.39924%0.235SC..EExtended strand (participates in β ladder)trans-111.4111.5173.2-53.20000108.2K409 S411T407-K409 PolarHBondContact O-N 3.46Å; T407-S411 WeakPolarHBondContact CG2-O 3.37Å
408R87.7Confident92.2Very high112 Ų11241 Ų4142%0.42324%0.235SC..  trans-61.6137.4178.5-173176-176.1-172.20.1109.7E44 W406 G410 S411E44-R408 PolarHBondContact O-NH1 2.87Å; E44-R408 VanDerWaalsContact O-NH1 3.1Å; W406-R408 HydrophobicContact CH2-CB 3.92Å; W406-R408 HydrophobicContact CH2-CG 3.82Å; W406-R408 HydrophobicContact CZ2-CB 4.01Å; W406-R408 HydrophobicContact CZ2-CG 4.03Å; W406-R408 HydrophobicContact CZ3-CB 4.23Å; W406-R408 HydrophobicContact CZ3-CG 4.5Å; R408-G410 PolarHBondContact O-N 2.97Å; R408-S411 PolarHBondContact O-N 3.02Å
409K83.6Confident92.3Very high174 Ų17438 Ų3876%0.75722%0.221SC*.THydrogen-bonded Turntrans-55.5126.5177.6-69.3179.8-176.7169.80110.1T407 S411T407-K409 PolarHBondContact O-N 3.46Å; K409-S411 VanDerWaalsContact C-N 3.3Å
410G80.5Confident92.4Very high94 Ų9437.8 Ų37.897%0.96922%0.219SC*.THydrogen-bonded Turntrans83.4-2.3-178.900000115.2R408R408-G410 PolarHBondContact O-N 2.97Å
411S84.4Confident92.2Very high51 Ų5138.1 Ų38.136%0.35722%0.221SC..  trans-106.6148.3171.3-174.60000110.8T407 R408 K409 Q413T407-S411 WeakPolarHBondContact CG2-O 3.37Å; R408-S411 PolarHBondContact O-N 3.02Å; K409-S411 VanDerWaalsContact C-N 3.3Å; S411-Q413 WeakPolarHBondContact OG-CB 3.3Å; S411-Q413 PolarHBondContact OG-N 2.89Å; S411-Q413 VanDerWaalsContact OG-N 3.08Å
412S82.3Confident92.1Very high121 Ų12137.8 Ų37.885%0.84622%0.219SC*.  trans-92.1-5.8168.2560000112.9
413Q86.9Confident91.9Very high66 Ų6638 Ų3831%0.30822%0.22SC..  trans-83.4132.1-177.7-172.5177.8-8.600110.9E45 R47 S411 T415E45-Q413 PolarHBondContact OE2-NE2 3.5Å; E45-Q413 VanDerWaalsContact OE2-NE2 3.13Å; R47-Q413 VanDerWaalsContact NE-NE2 3.16Å; S411-Q413 WeakPolarHBondContact OG-CB 3.3Å; S411-Q413 PolarHBondContact OG-N 2.89Å; S411-Q413 VanDerWaalsContact OG-N 3.08Å; Q413-T415 HydrophobicContact CG-CG2 4.28Å
414I90.8Very high91.6Very high37 Ų3740.7 Ų40.719%0.1923%0.234CC..EExtended strand (participates in β ladder)trans-99.7130.2176.2-53.1-169.2000108.4P405 G802P405-I414 HydrophobicContact CB-CG2 3.66Å; I414-G802 WeakPolarHBondContact CD1-O 3.36Å
415T93.4Very high91.4Very high12 Ų1241.2 Ų41.27%0.07424%0.237CC..EExtended strand (participates in β ladder)trans-132.7155178.948.20000109.7R47 P405 W406 Q413 H417R47-T415 HydrophobicContact CB-CG2 4.43Å; P405-T415 CarbonylContact C-O 3.56Å; P405-T415 WeakPolarHBondContact CA-O 3.45Å; W406-T415 PolarHBondContact N-O 3.3Å; W406-T415 PolarHBondContact O-N 3.41Å; Q413-T415 HydrophobicContact CG-CG2 4.28Å; T415-H417 WeakPolarHBondContact CB-NE2 3.32Å; T415-H417 PolarHBondContact OG1-NE2 3.27Å
416W95.2Very high91.2Very high10 Ų1042.4 Ų42.44%0.03825%0.251CS..EExtended strand (participates in β ladder)trans-102.9136.2-178.4-7375.2000110.6H10 W384 F403 T404 P405 I828H10-W416 HydrophobicContact CB-CB 3.75Å; H10-W416 HydrophobicContact CB-CG 3.93Å; H10-W416 PolarHBondContact CE1-O 3.2Å; H10-W416 VanDerWaalsContact CG-CB 3.42Å; H10-W416 WeakPolarHBondContact ND1-CB 3.33Å; H10-W416 PolarHBondContact ND1-O 2.99Å; W384-W416 AromaticContact CH2-CH2 3.71Å; W384-W416 HydrophobicContact CH2-CH2 3.71Å; W384-W416 HydrophobicContact CH2-CZ2 4.41Å; W384-W416 HydrophobicContact CH2-CZ3 4.24Å; W384-W416 AromaticContact CZ3-CH2 3.6Å; W384-W416 HydrophobicContact CZ3-CH2 3.6Å; W384-W416 HydrophobicContact CZ3-CZ3 4.02Å; F403-W416 HydrophobicContact CB-CE3 4.45Å; T404-W416 WeakPolarHBondContact O-CA 3.4Å; P405-W416 HydrophobicContact CB-CD2 4.37Å; P405-W416 HydrophobicContact CB-CZ2 4.44Å; P405-W416 HydrophobicContact CG-CH2 4.41Å; P405-W416 HydrophobicContact CG-CZ2 4.34Å; W416-I828 HydrophobicContact CD2-CD1 3.6Å; W416-I828 HydrophobicContact CE3-CD1 3.46Å; W416-I828 VanDerWaalsContact CE3-CD1 3.46Å; W416-I828 HydrophobicContact CG-CD1 4.25Å; W416-I828 HydrophobicContact CH2-CD1 4.05Å; W416-I828 HydrophobicContact CZ2-CD1 4.14Å; W416-I828 HydrophobicContact CZ3-CD1 3.7Å
417H96.4Very high91.1Very high5 Ų546.8 Ų46.82%0.02327%0.268CS..EExtended strand (participates in β ladder)trans-140.2149.5-174-63.8-83.6000111.9I46 F403 T404 W406 T415 I419 P550I46-H417 VanDerWaalsContact CG2-CE1 3.43Å; I46-H417 WeakPolarHBondContact CG2-CE1 3.43Å; I46-H417 PolarHBondContact O-CE1 3.05Å; I46-H417 VanDerWaalsContact O-CE1 3.27Å; F403-H417 VanDerWaalsContact CA-O 3.25Å; F403-H417 WeakPolarHBondContact CA-O 3.32Å; T404-H417 PolarHBondContact N-O 3.43Å; T404-H417 PolarHBondContact O-N 2.92Å; W406-H417 AromaticContact CE3-CD2 3.62Å; W406-H417 AromaticContact CE3-NE2 3.6Å; T415-H417 WeakPolarHBondContact CB-NE2 3.32Å; T415-H417 PolarHBondContact OG1-NE2 3.27Å; H417-I419 PolarHBondContact O-N 2.68Å; H417-P550 HydrophobicContact CB-CB 3.83Å; H417-P550 HydrophobicContact CB-CG 3.64Å
418E97.6Very high91.4Very high7 Ų746.1 Ų46.13%0.03326%0.262CS..EExtended strand (participates in β ladder)trans-69.3127.3167.8-169.3179.4163.600108.3S373 R401 L402 F403 R421 L556S373-E418 VanDerWaalsContact CB-OE2 3.23Å; S373-E418 WeakPolarHBondContact CB-OE2 3.4Å; S373-E418 WeakPolarHBondContact OG-CB 3.45Å; S373-E418 PolarHBondContact OG-OE2 3.24Å; R401-E418 HydrophobicContact CB-CG 4.4Å; R401-E418 IonicContact CZ-OE2 2.8Å; R401-E418 IonicContact NH1-OE1 3.69Å; R401-E418 IonicContact NH1-OE2 3.55Å; R401-E418 PolarHBondContact NH1-OE2 3.49Å; L402-E418 VanDerWaalsContact O-CA 3.31Å; L402-E418 WeakPolarHBondContact O-CA 3.35Å; F403-E418 HydrophobicContact CD1-CB 3.87Å; F403-E418 HydrophobicContact CE1-CB 3.63Å; F403-E418 HydrophobicContact CE1-CG 4.26Å; F403-E418 HydrophobicContact CZ-CB 4.34Å; E418-R421 IonicContact OE1-CZ 2.7Å; E418-R421 IonicContact OE1-NE 3.46Å; E418-R421 PolarHBondContact OE1-NE 3.2Å; E418-R421 VanDerWaalsContact OE1-NE 3.09Å; E418-R421 IonicContact OE1-NH2 2.86Å; E418-R421 PolarHBondContact OE1-NH2 2.92Å; E418-R421 IonicContact OE2-NH2 3.94Å; E418-L556 HydrophobicContact CB-CD1 4.29Å; E418-L556 HydrophobicContact CB-CD2 4.49Å; E418-L556 HydrophobicContact CG-CD1 4.11Å; E418-L556 HydrophobicContact CG-CD2 3.8Å
419I96.8Very high91.9Very high6 Ų640.8 Ų40.83%0.03124%0.242CC..EExtended strand (participates in β ladder)trans-118.9-7.6178.258.8151.9000113.2L402 T404 H417 F458 F462 I465 P550L402-I419 HydrophobicContact CD2-CD1 3.61Å; L402-I419 HydrophobicContact CD2-CG1 3.47Å; L402-I419 VanDerWaalsContact CD2-CG1 3.47Å; L402-I419 PolarHBondContact O-N 2.91Å; T404-I419 HydrophobicContact CG2-CB 4.23Å; T404-I419 HydrophobicContact CG2-CD1 3.59Å; T404-I419 HydrophobicContact CG2-CG1 3.75Å; T404-I419 HydrophobicContact CG2-CG2 3.5Å; T404-I419 VanDerWaalsContact CG2-CG2 3.5Å; H417-I419 PolarHBondContact O-N 2.68Å; I419-F458 HydrophobicContact CD1-CE2 3.82Å; I419-F458 HydrophobicContact CD1-CZ 4.02Å; I419-F458 HydrophobicContact CG1-CE2 4.33Å; I419-F462 HydrophobicContact CD1-CB 4.47Å; I419-F462 HydrophobicContact CD1-CD2 3.53Å; I419-F462 HydrophobicContact CD1-CE2 4.3Å; I419-F462 HydrophobicContact CD1-CG 4.48Å; I419-I465 HydrophobicContact CB-CD1 4.45Å; I419-I465 HydrophobicContact CG2-CD1 4.09Å; I419-I465 HydrophobicContact CG2-CG2 4.14Å; I419-P550 HydrophobicContact CG2-CB 4.21Å
420S96.6Very high92.5Very high0 Ų034 Ų340%021%0.213CC..EExtended strand (participates in β ladder)trans-160.1144.8175.8168.90000110.6L402 P422 T560 W562L402-S420 PolarHBondContact N-O 3.41Å; S420-P422 VanDerWaalsContact C-CD 3.44Å; S420-P422 VanDerWaalsContact O-CD 3.3Å; S420-P422 WeakPolarHBondContact O-CD 3.49Å; S420-P422 WeakPolarHBondContact OG-CD 3.28Å; S420-P422 WeakPolarHBondContact OG-CG 3.41Å; S420-T560 WeakPolarHBondContact CA-OG1 3.46Å; S420-T560 PolarHBondContact OG-O 2.93Å; S420-W562 PolarHBondContact OG-NE1 3Å
421R95.5Very high93.4Very high7 Ų729.5 Ų29.53%0.02617%0.167CC..EExtended strand (participates in β ladder)trans-111.679.5166-164.2171-64.7166.14.7108.4T400 R401 E418 Q423 I424 E553 T560 L561T400-R421 CarbonylContact O-C 3.6Å; T400-R421 VanDerWaalsContact O-CA 3.31Å; T400-R421 WeakPolarHBondContact O-CA 3.4Å; T400-R421 WeakPolarHBondContact O-CG 3.32Å; R401-R421 VanDerWaalsContact NH1-NH2 3.1Å; E418-R421 IonicContact OE1-CZ 2.7Å; E418-R421 IonicContact OE1-NE 3.46Å; E418-R421 PolarHBondContact OE1-NE 3.2Å; E418-R421 VanDerWaalsContact OE1-NE 3.09Å; E418-R421 IonicContact OE1-NH2 2.86Å; E418-R421 PolarHBondContact OE1-NH2 2.92Å; E418-R421 IonicContact OE2-NH2 3.94Å; R421-Q423 PolarHBondContact O-N 2.87Å; R421-I424 HydrophobicContact CG-CG1 4.02Å; R421-E553 IonicContact CZ-OE1 2.76Å; R421-E553 VanDerWaalsContact CZ-OE1 3.27Å; R421-E553 IonicContact CZ-OE2 3.4Å; R421-E553 IonicContact NH1-OE1 3.89Å; R421-E553 PolarHBondContact NH1-OE1 3.1Å; R421-E553 VanDerWaalsContact NH2-CD 3.29Å; R421-E553 IonicContact NH2-OE1 3.23Å; R421-E553 PolarHBondContact NH2-OE1 2.86Å; R421-E553 IonicContact NH2-OE2 3.52Å; R421-E553 PolarHBondContact NH2-OE2 3.06Å; R421-T560 PolarHBondContact N-OG1 2.93Å; R421-L561 WeakPolarHBondContact O-CD2 3.49Å
422P96.2Very high94Very high0 Ų027.3 Ų27.30%015%0.151CC..EExtended strand (participates in β ladder)trans-55-28-171-32.337.8000115.2I392 T400 L402 S420 F440 N495 W562I392-P422 HydrophobicContact CD1-CG 4.22Å; T400-P422 HydrophobicContact CG2-CB 4.39Å; T400-P422 HydrophobicContact CG2-CG 4.42Å; T400-P422 WeakPolarHBondContact O-CD 3.48Å; L402-P422 HydrophobicContact CB-CG 4.46Å; S420-P422 VanDerWaalsContact C-CD 3.44Å; S420-P422 VanDerWaalsContact O-CD 3.3Å; S420-P422 WeakPolarHBondContact O-CD 3.49Å; S420-P422 WeakPolarHBondContact OG-CD 3.28Å; S420-P422 WeakPolarHBondContact OG-CG 3.41Å; P422-F440 HydrophobicContact CB-CE1 3.62Å; P422-F440 HydrophobicContact CB-CZ 3.81Å; P422-F440 HydrophobicContact CG-CE1 4.23Å; P422-N495 PolarHBondContact O-ND2 3.1Å; P422-W562 HydrophobicContact CB-CB 3.95Å; P422-W562 HydrophobicContact CB-CD2 3.78Å; P422-W562 HydrophobicContact CB-CE3 4.34Å; P422-W562 HydrophobicContact CB-CG 3.6Å; P422-W562 HydrophobicContact CG-CD2 3.98Å; P422-W562 HydrophobicContact CG-CG 4.14Å; P422-W562 HydrophobicContact CG-CZ2 4.24Å; P422-W562 PolarHBondContact O-N 3.47Å
423Q93.8Very high94.7Very high4 Ų422.1 Ų22.12%0.01911%0.114CC..EExtended strand (participates in β ladder)trans-144.8130.3-174.6-175.717820.200110.3T399 T400 R421 H425 M429 S442 F452T399-Q423 WeakPolarHBondContact CA-O 3.45Å; T400-Q423 PolarHBondContact N-O 2.78Å; T400-Q423 PolarHBondContact OG1-OE1 3.05Å; R421-Q423 PolarHBondContact O-N 2.87Å; Q423-H425 PolarHBondContact NE2-CD2 3.38Å; Q423-M429 VanDerWaalsContact OE1-CE 3.29Å; Q423-S442 PolarHBondContact OE1-OG 3.3Å; Q423-F452 HydrophobicContact CB-CE1 4.45Å; Q423-F452 HydrophobicContact CB-CZ 4.33Å; Q423-F452 VanDerWaalsContact CD-CZ 3.44Å; Q423-F452 HydrophobicContact CG-CE1 4.27Å; Q423-F452 HydrophobicContact CG-CE2 4.16Å; Q423-F452 HydrophobicContact CG-CZ 3.77Å
424I91.6Very high95.2Very high58 Ų5819.2 Ų19.230%0.29710%0.101SC..EExtended strand (participates in β ladder)trans-117112.1163.1-56.3172.6000105.4R421 L557 L561R421-I424 HydrophobicContact CG-CG1 4.02Å; I424-L557 HydrophobicContact CD1-CD2 3.82Å; I424-L561 HydrophobicContact CD1-CD2 4.1Å; I424-L561 HydrophobicContact CG1-CD2 4.09Å
425H90.6Very high95.3Very high13 Ų1317.8 Ų17.86%0.069%0.094CC..  trans-98.3169.7-176.1-146.5-56.4000110.5Q398 Q423 Y427 M429 E446 R450Q398-H425 HydrophobicContact CB-CB 4.28Å; Q398-H425 WeakPolarHBondContact CB-O 3.49Å; Q398-H425 WeakPolarHBondContact O-CB 3.39Å; Q398-H425 PolarHBondContact O-N 3.31Å; Q398-H425 PolarHBondContact OE1-O 3.4Å; Q423-H425 PolarHBondContact NE2-CD2 3.38Å; H425-Y427 AromaticContact CE1-CD2 3.7Å; H425-Y427 AromaticContact ND1-CD2 3.76Å; H425-Y427 PolarHBondContact ND1-N 2.98Å; H425-M429 HydrophobicContact CB-SD 3.71Å; H425-M429 VanDerWaalsContact CD2-SD 3.52Å; H425-E446 IonicContact CE1-OE2 3.28Å; H425-E446 IonicContact NE2-OE2 3.17Å; H425-R450 PolarHBondContact NE2-NE 3.03Å
426G89.7Confident95.2Very high36 Ų3617.9 Ų17.937%0.37110%0.097SC..SBendtrans-98.66.2163.900000115.2
427Y93.6Very high95Very high104 Ų10419.6 Ų19.641%0.40810%0.103SC..SBendtrans-133.3150.5179.5-67-79.5000109.7H425 M429 E446 L493H425-Y427 AromaticContact CE1-CD2 3.7Å; H425-Y427 AromaticContact ND1-CD2 3.76Å; H425-Y427 PolarHBondContact ND1-N 2.98Å; Y427-M429 PolarHBondContact O-N 2.85Å; Y427-E446 HydrophobicContact CD2-CB 4.31Å; Y427-L493 HydrophobicContact CE2-CD1 4.44Å
428D97Very high94.8Very high52 Ų5220.5 Ų20.528%0.27811%0.107SC..  trans-61124.8178.9-67.213.4000110.1Q398 A444 D445Q398-D428 PolarHBondContact NE2-OD1 2.96Å; D428-A444 CarbonylContact O-C 3.59Å; D428-A444 VanDerWaalsContact O-CA 3.29Å; D428-A444 WeakPolarHBondContact O-CA 3.49Å; D428-A444 WeakPolarHBondContact O-CB 3.35Å; D428-D445 PolarHBondContact O-N 2.75Å
429M97.4Very high94.7Very high0 Ų022.3 Ų22.30%012%0.116CC..EExtended strand (participates in β ladder)trans-75.8142.4179.8-55.1-60.7-63.200110.2Q380 V394 G395 Q423 H425 Y427 A444Q380-M429 VanDerWaalsContact CG-O 3.24Å; Q380-M429 WeakPolarHBondContact CG-O 3.39Å; V394-M429 HydrophobicContact CB-CB 3.63Å; V394-M429 HydrophobicContact CB-CG 4.33Å; V394-M429 HydrophobicContact CG1-CB 4.17Å; V394-M429 HydrophobicContact CG1-CE 4.2Å; V394-M429 HydrophobicContact CG1-CG 4.47Å; V394-M429 HydrophobicContact CG2-CB 4.21Å; G395-M429 VanDerWaalsContact O-CB 3.25Å; G395-M429 WeakPolarHBondContact O-CB 3.27Å; G395-M429 PolarHBondContact O-N 3.5Å; G395-M429 VanDerWaalsContact O-N 3.15Å; Q423-M429 VanDerWaalsContact OE1-CE 3.29Å; H425-M429 HydrophobicContact CB-SD 3.71Å; H425-M429 VanDerWaalsContact CD2-SD 3.52Å; Y427-M429 PolarHBondContact O-N 2.85Å; M429-A444 HydrophobicContact CE-CB 4.4Å; M429-A444 HydrophobicContact SD-CB 3.78Å
430Q97.3Very high94.8Very high30 Ų3022 Ų2214%0.1411%0.114CC..EExtended strand (participates in β ladder)trans-120.3-39.8-174.7-66.8-63-21.500113.3Q380 G443 D445Q380-Q430 WeakPolarHBondContact CB-O 3.13Å; Q430-G443 PolarHBondContact N-O 3.11Å; Q430-D445 VanDerWaalsContact CG-OD1 3.31Å; Q430-D445 WeakPolarHBondContact CG-OD1 3.48Å; Q430-D445 VanDerWaalsContact NE2-CG 3.33Å; Q430-D445 PolarHBondContact NE2-OD1 2.85Å; Q430-D445 VanDerWaalsContact NE2-OD1 3.14Å; Q430-D445 PolarHBondContact NE2-OD2 2.73Å; Q430-D445 VanDerWaalsContact NE2-OD2 3.1Å
431C97.8Very high94.8Very high1 Ų122 Ų221%0.00711%0.114CC..EExtended strand (participates in β ladder)trans-151.4152.4-172.857.10000112.4S442 G443 L578C431-S442 WeakPolarHBondContact O-CA 3.37Å; C431-G443 PolarHBondContact N-O 3.1Å; C431-G443 VanDerWaalsContact N-O 3.07Å; C431-G443 PolarHBondContact O-N 2.95Å; C431-L578 HydrophobicContact CB-CB 4.49Å; C431-L578 HydrophobicContact CB-CD1 4.44Å; C431-L578 HydrophobicContact CB-CG 4.31Å
432L97.7Very high94.9Very high4 Ų421.8 Ų21.82%0.02111%0.114CC..EExtended strand (participates in β ladder)trans-145.1154.917676.785.6000111.3D381 I392 V394 V441D381-L432 HydrophobicContact CB-CG 4.45Å; D381-L432 PolarHBondContact OD2-N 3.21Å; D381-L432 VanDerWaalsContact OD2-N 3.15Å; I392-L432 HydrophobicContact CG2-CD1 3.63Å; I392-L432 HydrophobicContact CG2-CD2 4.19Å; V394-L432 HydrophobicContact CB-CD2 3.97Å; V394-L432 HydrophobicContact CG1-CB 4Å; V394-L432 HydrophobicContact CG1-CD2 3.49Å; V394-L432 VanDerWaalsContact CG1-CD2 3.49Å; V394-L432 HydrophobicContact CG1-CG 4.34Å; V394-L432 HydrophobicContact CG2-CB 4.28Å; V394-L432 HydrophobicContact CG2-CD2 3.78Å; V394-L432 HydrophobicContact CG2-CG 4.31Å; L432-V441 CarbonylContact C-O 3.54Å; L432-V441 WeakPolarHBondContact CA-O 3.03Å
433T97.4Very high95Very high13 Ų1321.9 Ų21.98%0.0811%0.114CC..EExtended strand (participates in β ladder)trans-146.2138.7165-170.60000110.9V435 F440 V441 L578 S580 V587T433-V435 HydrophobicContact CG2-CG1 4.35Å; T433-F440 WeakPolarHBondContact O-CA 3.44Å; T433-F440 WeakPolarHBondContact O-CB 3.47Å; T433-V441 HydrophobicContact CG2-CB 4.29Å; T433-V441 PolarHBondContact N-O 2.55Å; T433-V441 PolarHBondContact O-N 2.99Å; T433-L578 HydrophobicContact CG2-CB 3.93Å; T433-S580 WeakPolarHBondContact OG1-CB 3.4Å; T433-S580 PolarHBondContact OG1-N 2.91Å; T433-V587 HydrophobicContact CG2-CG1 4.19Å
434M96.1Very high95.1Very high5 Ų521.8 Ų21.83%0.02512%0.115CC..EExtended strand (participates in β ladder)trans-75130.7171.5-68.8-68.8-82.300109.8S383 D385 F390 I392 G436 R437 F440 S580S383-M434 WeakPolarHBondContact OG-CG 3.09Å; D385-M434 HydrophobicContact CB-CE 3.94Å; F390-M434 HydrophobicContact CE2-CE 3.79Å; F390-M434 HydrophobicContact CZ-CE 3.72Å; I392-M434 HydrophobicContact CG2-CG 4.05Å; I392-M434 HydrophobicContact CG2-SD 3.74Å; M434-G436 VanDerWaalsContact CE-O 3.24Å; M434-G436 WeakPolarHBondContact CE-O 3.43Å; M434-R437 VanDerWaalsContact CE-O 3.25Å; M434-R437 WeakPolarHBondContact CE-O 3.25Å; M434-F440 HydrophobicContact SD-CB 3.8Å; M434-S580 WeakPolarHBondContact O-CB 3.45Å
435V94.8Very high95.3Very high7 Ų721.2 Ų21.24%0.04211%0.112CC..EExtended strand (participates in β ladder)trans-116.73.8176.2-65.50000112.2T433 Q439 V441 R584 V587 T606 W609T433-V435 HydrophobicContact CG2-CG1 4.35Å; V435-Q439 HydrophobicContact CG2-CB 3.98Å; V435-Q439 HydrophobicContact CG2-CG 3.7Å; V435-Q439 WeakPolarHBondContact CG2-O 3.36Å; V435-Q439 PolarHBondContact N-O 3.11Å; V435-V441 HydrophobicContact CG1-CG2 3.79Å; V435-V441 HydrophobicContact CG2-CG2 4.17Å; V435-R584 VanDerWaalsContact O-CB 3.3Å; V435-R584 WeakPolarHBondContact O-CB 3.03Å; V435-V587 HydrophobicContact CG1-CG2 3.37Å; V435-T606 HydrophobicContact CB-CG2 4.19Å; V435-T606 HydrophobicContact CG1-CG2 4.08Å; V435-W609 HydrophobicContact CG1-CH2 4.49Å; V435-W609 HydrophobicContact CG2-CH2 4.13Å
436G91.1Very high95.5Very high13 Ų1322.4 Ų22.413%0.13412%0.117CC..EExtended strand (participates in β ladder)trans-174.4171.5177.200000108.1M434 F438 Q439M434-G436 VanDerWaalsContact CE-O 3.24Å; M434-G436 WeakPolarHBondContact CE-O 3.43Å; G436-F438 PolarHBondContact O-N 2.88Å; G436-Q439 PolarHBondContact N-O 3.43Å; G436-Q439 VanDerWaalsContact N-O 3.12Å
437R89.3Confident95.7Very high46 Ų4625.9 Ų25.917%0.17412%0.122CC..THydrogen-bonded Turntrans-61.2-37.8178-172.7176.4-178.3172.13.1112.3P386 E389 F390 M434 L473P386-R437 HydrophobicContact CG-CB 4.23Å; E389-R437 IonicContact OE2-CZ 3.84Å; E389-R437 IonicContact OE2-NH2 3.87Å; E389-R437 PolarHBondContact OE2-NH2 2.94Å; F390-R437 WeakPolarHBondContact CZ-O 3.01Å; M434-R437 VanDerWaalsContact CE-O 3.25Å; M434-R437 WeakPolarHBondContact CE-O 3.25Å; R437-L473 VanDerWaalsContact NH1-CD2 3.32Å
438F93.8Very high95.8Very high24 Ų2421.5 Ų21.511%0.10511%0.106CC..THydrogen-bonded Turntrans-124.436.4-179.3-60.4-55.6000111.2F390 G436 K453 A454 F458 V459 F462 L473F390-F438 HydrophobicContact CE1-CD1 4.32Å; F390-F438 AromaticContact CE1-CE1 3.97Å; F390-F438 HydrophobicContact CE1-CE1 3.97Å; F390-F438 HydrophobicContact CZ-CD1 4.42Å; G436-F438 PolarHBondContact O-N 2.88Å; F438-K453 CarbonylContact O-C 3.51Å; F438-K453 WeakPolarHBondContact O-CA 3.47Å; F438-A454 HydrophobicContact CB-CB 3.71Å; F438-A454 HydrophobicContact CD1-CB 4.47Å; F438-A454 HydrophobicContact CG-CB 4.34Å; F438-A454 PolarHBondContact O-N 3.36Å; F438-F458 HydrophobicContact CD1-CD1 4.49Å; F438-F458 AromaticContact CD1-CE1 3.88Å; F438-F458 HydrophobicContact CD1-CE1 3.88Å; F438-F458 AromaticContact CE1-CE1 3.97Å; F438-F458 HydrophobicContact CE1-CE1 3.97Å; F438-V459 HydrophobicContact CD1-CG2 4.47Å; F438-V459 HydrophobicContact CD2-CG1 4.43Å; F438-V459 HydrophobicContact CD2-CG2 4.01Å; F438-V459 HydrophobicContact CE2-CG1 3.87Å; F438-V459 HydrophobicContact CE2-CG2 4.21Å; F438-V459 HydrophobicContact CG-CG2 4.15Å; F438-V459 HydrophobicContact CZ-CG1 4.12Å; F438-F462 HydrophobicContact CE1-CD1 4.1Å; F438-F462 HydrophobicContact CE1-CE1 4.38Å; F438-F462 AromaticContact CZ-CD1 3.99Å; F438-F462 HydrophobicContact CZ-CD1 3.99Å; F438-F462 HydrophobicContact CZ-CE1 4.24Å; F438-L473 HydrophobicContact CE2-CB 4.45Å; F438-L473 HydrophobicContact CZ-CD2 4.44Å
439Q95.5Very high95.8Very high46 Ų4619.1 Ų19.122%0.2159%0.094CC..EExtended strand (participates in β ladder)trans-149.2133179.9-163.5-179.92600110.8V435 G436 V451 F452 K453V435-Q439 HydrophobicContact CG2-CB 3.98Å; V435-Q439 HydrophobicContact CG2-CG 3.7Å; V435-Q439 WeakPolarHBondContact CG2-O 3.36Å; V435-Q439 PolarHBondContact N-O 3.11Å; G436-Q439 PolarHBondContact N-O 3.43Å; G436-Q439 VanDerWaalsContact N-O 3.12Å; Q439-V451 HydrophobicContact CG-CG1 4.17Å; Q439-F452 VanDerWaalsContact CA-O 3.26Å; Q439-F452 WeakPolarHBondContact CA-O 3.24Å; Q439-F452 WeakPolarHBondContact CG-O 3.37Å; Q439-K453 HydrophobicContact CG-CB 4.29Å
440F97.4Very high95.8Very high0 Ų019.4 Ų19.40%010%0.095CC..EExtended strand (participates in β ladder)trans-139.5161.9178.470.4-93.3000111.8I392 T400 P422 T433 M434 V451 F452 W562I392-F440 HydrophobicContact CD1-CD1 3.52Å; I392-F440 HydrophobicContact CD1-CD2 4.49Å; I392-F440 HydrophobicContact CD1-CE1 3.63Å; I392-F440 HydrophobicContact CD1-CG 3.99Å; I392-F440 HydrophobicContact CD1-CZ 4.19Å; T400-F440 HydrophobicContact CG2-CE2 4.24Å; T400-F440 HydrophobicContact CG2-CZ 3.98Å; P422-F440 HydrophobicContact CB-CE1 3.62Å; P422-F440 HydrophobicContact CB-CZ 3.81Å; P422-F440 HydrophobicContact CG-CE1 4.23Å; T433-F440 WeakPolarHBondContact O-CA 3.44Å; T433-F440 WeakPolarHBondContact O-CB 3.47Å; M434-F440 HydrophobicContact SD-CB 3.8Å; F440-V451 WeakPolarHBondContact O-CA 3.44Å; F440-F452 HydrophobicContact CD1-CB 4.05Å; F440-F452 HydrophobicContact CD2-CB 4.45Å; F440-F452 HydrophobicContact CD2-CD2 4.34Å; F440-F452 HydrophobicContact CE1-CB 3.52Å; F440-F452 HydrophobicContact CE1-CG 4.2Å; F440-F452 HydrophobicContact CE2-CB 3.96Å; F440-F452 AromaticContact CE2-CD2 3.53Å; F440-F452 HydrophobicContact CE2-CD2 3.53Å; F440-F452 HydrophobicContact CE2-CE2 4.37Å; F440-F452 AromaticContact CE2-CG 3.99Å; F440-F452 HydrophobicContact CE2-CG 3.99Å; F440-F452 HydrophobicContact CG-CB 4.49Å; F440-F452 HydrophobicContact CZ-CB 3.46Å; F440-F452 VanDerWaalsContact CZ-CB 3.46Å; F440-F452 AromaticContact CZ-CD2 3.65Å; F440-F452 HydrophobicContact CZ-CD2 3.65Å; F440-F452 AromaticContact CZ-CG 3.63Å; F440-F452 HydrophobicContact CZ-CG 3.63Å; F440-F452 PolarHBondContact N-O 3.19Å; F440-F452 PolarHBondContact O-N 3.21Å; F440-W562 AromaticContact CD1-CE3 3.76Å; F440-W562 HydrophobicContact CD1-CE3 3.76Å; F440-W562 AromaticContact CD1-CZ3 3.6Å; F440-W562 HydrophobicContact CD1-CZ3 3.6Å; F440-W562 HydrophobicContact CE1-CD2 4.24Å; F440-W562 AromaticContact CE1-CE3 3.52Å; F440-W562 HydrophobicContact CE1-CE3 3.52Å; F440-W562 AromaticContact CE1-CZ3 3.81Å; F440-W562 HydrophobicContact CE1-CZ3 3.81Å
441V98.1Very high95.8Very high0 Ų018 Ų180%09%0.088CC..EExtended strand (participates in β ladder)trans-114.8131.9169-173.50000108.1L432 T433 V435 L449 R450 V451 L578 V587 W609L432-V441 CarbonylContact C-O 3.54Å; L432-V441 WeakPolarHBondContact CA-O 3.03Å; T433-V441 HydrophobicContact CG2-CB 4.29Å; T433-V441 PolarHBondContact N-O 2.55Å; T433-V441 PolarHBondContact O-N 2.99Å; V435-V441 HydrophobicContact CG1-CG2 3.79Å; V435-V441 HydrophobicContact CG2-CG2 4.17Å; V441-L449 HydrophobicContact CG1-CB 4.05Å; V441-L449 HydrophobicContact CG1-CD2 4.34Å; V441-R450 CarbonylContact C-O 3.6Å; V441-R450 WeakPolarHBondContact CA-O 3.34Å; V441-V451 HydrophobicContact CG2-CG1 4.43Å; V441-V451 HydrophobicContact CG2-CG2 4.1Å; V441-L578 HydrophobicContact CB-CD1 4.49Å; V441-L578 HydrophobicContact CG1-CD1 4.19Å; V441-V587 HydrophobicContact CG2-CG2 4.29Å; V441-W609 HydrophobicContact CG2-CH2 3.62Å; V441-W609 HydrophobicContact CG2-CZ3 3.75Å
442S97.8Very high95.7Very high2 Ų218 Ų181%0.0149%0.088CC..EExtended strand (participates in β ladder)trans-121.7152.8175.663.90000111.8Q423 C431 R450Q423-S442 PolarHBondContact OE1-OG 3.3Å; C431-S442 WeakPolarHBondContact O-CA 3.37Å; S442-R450 PolarHBondContact N-O 3.42Å; S442-R450 PolarHBondContact O-N 3.46Å
443G97.5Very high95.6Very high1 Ų122.2 Ų22.21%0.0111%0.106CC..EExtended strand (participates in β ladder)trans-131.3136.3171.900000110.2Q430 C431Q430-G443 PolarHBondContact N-O 3.11Å; C431-G443 PolarHBondContact N-O 3.1Å; C431-G443 VanDerWaalsContact N-O 3.07Å; C431-G443 PolarHBondContact O-N 2.95Å
444A96.4Very high95.4Very high3 Ų321.6 Ų21.63%0.02510%0.103CC..EExtended strand (participates in β ladder)trans-114.1-17217800000110.5D428 M429 E446 M575D428-A444 CarbonylContact O-C 3.59Å; D428-A444 VanDerWaalsContact O-CA 3.29Å; D428-A444 WeakPolarHBondContact O-CA 3.49Å; D428-A444 WeakPolarHBondContact O-CB 3.35Å; M429-A444 HydrophobicContact CE-CB 4.4Å; M429-A444 HydrophobicContact SD-CB 3.78Å; A444-E446 HydrophobicContact CB-CB 4.49Å; A444-E446 PolarHBondContact O-N 3.2Å; A444-M575 PolarHBondContact O-N 2.65Å
445D95.1Very high95.3Very high45 Ų4521.6 Ų21.624%0.24110%0.103CC..SBendtrans-68.847.6163.1-81.3-18.7000112.2D428 Q430 K592D428-D445 PolarHBondContact O-N 2.75Å; Q430-D445 VanDerWaalsContact CG-OD1 3.31Å; Q430-D445 WeakPolarHBondContact CG-OD1 3.48Å; Q430-D445 VanDerWaalsContact NE2-CG 3.33Å; Q430-D445 PolarHBondContact NE2-OD1 2.85Å; Q430-D445 VanDerWaalsContact NE2-OD1 3.14Å; Q430-D445 PolarHBondContact NE2-OD2 2.73Å; Q430-D445 VanDerWaalsContact NE2-OD2 3.1Å; D445-K592 WeakPolarHBondContact OD1-CE 3.4Å; D445-K592 IonicContact OD1-NZ 3.56Å; D445-K592 PolarHBondContact OD1-NZ 2.89Å; D445-K592 IonicContact OD2-NZ 2.96Å
446E94.3Very high95.2Very high38 Ų3823.5 Ų23.518%0.17811%0.109CC..SBendtrans-133161175.9-175.4176.2-155.100107.7H425 Y427 A444 V448 R450 E574 M575H425-E446 IonicContact CE1-OE2 3.28Å; H425-E446 IonicContact NE2-OE2 3.17Å; Y427-E446 HydrophobicContact CD2-CB 4.31Å; A444-E446 HydrophobicContact CB-CB 4.49Å; A444-E446 PolarHBondContact O-N 3.2Å; E446-V448 HydrophobicContact CG-CB 4.1Å; E446-V448 HydrophobicContact CG-CG2 4.11Å; E446-V448 PolarHBondContact O-N 3.25Å; E446-R450 IonicContact OE1-NH2 2.82Å; E446-R450 PolarHBondContact OE1-NH2 2.68Å; E446-R450 IonicContact OE2-CZ 3.96Å; E446-R450 IonicContact OE2-NE 2.69Å; E446-R450 PolarHBondContact OE2-NE 3.35Å; E446-R450 VanDerWaalsContact OE2-NE 3.14Å; E446-R450 IonicContact OE2-NH2 3.56Å; E446-R450 PolarHBondContact OE2-NH2 2.9Å; E446-E574 WeakPolarHBondContact O-CA 3.28Å; E446-M575 WeakPolarHBondContact O-CG 3.43Å; E446-M575 PolarHBondContact O-N 2.56Å
447K94.7Very high95.2Very high109 Ų10923.2 Ų23.247%0.47411%0.105SC..SBendtrans-84.63.1179.7-54.2179.4-179.5-164.20114G572K447-G572 VanDerWaalsContact CD-O 3.31Å; K447-G572 WeakPolarHBondContact CD-O 3.42Å; K447-G572 WeakPolarHBondContact CE-O 3.39Å; K447-G572 PolarHBondContact NZ-O 3.11Å
448V95Very high95.5Very high12 Ų1221.5 Ų21.57%0.07310%0.099CC..EExtended strand (participates in β ladder)trans-117.8136.2-168-175.60000108.7E446 R450 K567 Y569E446-V448 HydrophobicContact CG-CB 4.1Å; E446-V448 HydrophobicContact CG-CG2 4.11Å; E446-V448 PolarHBondContact O-N 3.25Å; V448-R450 HydrophobicContact CG1-CG 4.48Å; V448-K567 HydrophobicContact CG1-CB 3.91Å; V448-K567 HydrophobicContact CG1-CD 4.41Å; V448-K567 HydrophobicContact CG1-CG 4.33Å; V448-Y569 HydrophobicContact CB-CE1 4.43Å; V448-Y569 HydrophobicContact CG1-CD1 4.37Å; V448-Y569 HydrophobicContact CG1-CE1 4.04Å; V448-Y569 HydrophobicContact CG2-CD1 3.74Å; V448-Y569 HydrophobicContact CG2-CE1 3.47Å; V448-Y569 VanDerWaalsContact CG2-CE1 3.47Å
449L97.2Very high95.4Very high2 Ų220.4 Ų20.41%0.019%0.094CC..EExtended strand (participates in β ladder)trans-93.2142.5167-66.2168.1000109.7V441 K567 L568 M575 L578V441-L449 HydrophobicContact CG1-CB 4.05Å; V441-L449 HydrophobicContact CG1-CD2 4.34Å; L449-K567 CarbonylContact O-C 3.48Å; L449-K567 WeakPolarHBondContact O-CA 3.17Å; L449-L568 HydrophobicContact CB-CB 4.02Å; L449-L568 HydrophobicContact CB-CD1 4.03Å; L449-L568 HydrophobicContact CB-CG 4.16Å; L449-L568 HydrophobicContact CD1-CD1 4.22Å; L449-L568 PolarHBondContact N-O 3.16Å; L449-L568 VanDerWaalsContact N-O 3.15Å; L449-L568 PolarHBondContact O-N 3.48Å; L449-M575 HydrophobicContact CD1-CE 4.06Å; L449-M575 HydrophobicContact CD2-CB 4.42Å; L449-M575 HydrophobicContact CD2-CE 3.77Å; L449-M575 HydrophobicContact CD2-CG 3.74Å; L449-M575 HydrophobicContact CD2-SD 4.1Å; L449-M575 HydrophobicContact CG-CE 3.94Å; L449-M575 HydrophobicContact CG-CG 4.19Å; L449-M575 HydrophobicContact CG-SD 4.03Å; L449-L578 HydrophobicContact CD1-CD2 3.98Å; L449-L578 HydrophobicContact CD2-CD1 3.85Å; L449-L578 HydrophobicContact CD2-CD2 3.71Å; L449-L578 HydrophobicContact CD2-CG 4.19Å
450R96.8Very high95.2Very high6 Ų620.9 Ų20.92%0.02310%0.096CC..EExtended strand (participates in β ladder)trans-123137.1-178-66.5173.4-177.1-116.211.2109.9H425 V441 S442 E446 V448 F452 L493 E564H425-R450 PolarHBondContact NE2-NE 3.03Å; V441-R450 CarbonylContact C-O 3.6Å; V441-R450 WeakPolarHBondContact CA-O 3.34Å; S442-R450 PolarHBondContact N-O 3.42Å; S442-R450 PolarHBondContact O-N 3.46Å; E446-R450 IonicContact OE1-NH2 2.82Å; E446-R450 PolarHBondContact OE1-NH2 2.68Å; E446-R450 IonicContact OE2-CZ 3.96Å; E446-R450 IonicContact OE2-NE 2.69Å; E446-R450 PolarHBondContact OE2-NE 3.35Å; E446-R450 VanDerWaalsContact OE2-NE 3.14Å; E446-R450 IonicContact OE2-NH2 3.56Å; E446-R450 PolarHBondContact OE2-NH2 2.9Å; V448-R450 HydrophobicContact CG1-CG 4.48Å; R450-F452 HydrophobicContact CB-CD2 4.33Å; R450-F452 HydrophobicContact CB-CE2 3.53Å; R450-F452 HydrophobicContact CB-CZ 4.18Å; R450-L493 PolarHBondContact NH1-O 3.01Å; R450-E564 HydrophobicContact CB-CG 4.46Å; R450-E564 WeakPolarHBondContact CD-OE2 3.3Å; R450-E564 WeakPolarHBondContact CG-OE2 3.23Å; R450-E564 IonicContact CZ-OE2 3.95Å; R450-E564 IonicContact NE-OE2 3.39Å; R450-E564 IonicContact NH1-OE2 3.98Å; R450-E564 PolarHBondContact NH1-OE2 2.68Å
451V97.2Very high95.1Very high0 Ų021.5 Ų21.50%010%0.099CC..EExtended strand (participates in β ladder)trans-108129.9179.9-171.10000108.3Q439 F440 V441 E564 V565 Q566 L568 W609Q439-V451 HydrophobicContact CG-CG1 4.17Å; F440-V451 WeakPolarHBondContact O-CA 3.44Å; V441-V451 HydrophobicContact CG2-CG1 4.43Å; V441-V451 HydrophobicContact CG2-CG2 4.1Å; V451-E564 CarbonylContact O-C 3.48Å; V451-E564 WeakPolarHBondContact O-CA 3.36Å; V451-V565 HydrophobicContact CB-CG2 3.77Å; V451-V565 HydrophobicContact CG1-CG2 3.53Å; V451-V565 WeakPolarHBondContact O-CG2 3.2Å; V451-V565 PolarHBondContact O-N 2.8Å; V451-Q566 HydrophobicContact CB-CB 3.97Å; V451-Q566 HydrophobicContact CG2-CB 3.86Å; V451-Q566 PolarHBondContact N-O 2.94Å; V451-L568 HydrophobicContact CG2-CD1 4.43Å; V451-L568 HydrophobicContact CG2-CD2 4.46Å; V451-L568 HydrophobicContact CG2-CG 4.39Å; V451-W609 HydrophobicContact CB-CH2 4.44Å; V451-W609 HydrophobicContact CB-CZ2 4.3Å; V451-W609 HydrophobicContact CG1-CH2 3.73Å; V451-W609 HydrophobicContact CG1-CZ2 3.42Å; V451-W609 VanDerWaalsContact CG1-CZ2 3.42Å; V451-W609 HydrophobicContact CG2-CD2 4.03Å; V451-W609 HydrophobicContact CG2-CE3 3.88Å; V451-W609 HydrophobicContact CG2-CH2 3.79Å; V451-W609 HydrophobicContact CG2-CZ2 3.96Å; V451-W609 HydrophobicContact CG2-CZ3 3.75Å
452F96.7Very high94.9Very high2 Ų221.5 Ų21.51%0.00910%0.099CC..EExtended strand (participates in β ladder)trans-121.6142.6179-69.1-91.6000110.2Q423 Q439 F440 R450 N495 W562 P563 E564Q423-F452 HydrophobicContact CB-CE1 4.45Å; Q423-F452 HydrophobicContact CB-CZ 4.33Å; Q423-F452 VanDerWaalsContact CD-CZ 3.44Å; Q423-F452 HydrophobicContact CG-CE1 4.27Å; Q423-F452 HydrophobicContact CG-CE2 4.16Å; Q423-F452 HydrophobicContact CG-CZ 3.77Å; Q439-F452 VanDerWaalsContact CA-O 3.26Å; Q439-F452 WeakPolarHBondContact CA-O 3.24Å; Q439-F452 WeakPolarHBondContact CG-O 3.37Å; F440-F452 HydrophobicContact CD1-CB 4.05Å; F440-F452 HydrophobicContact CD2-CB 4.45Å; F440-F452 HydrophobicContact CD2-CD2 4.34Å; F440-F452 HydrophobicContact CE1-CB 3.52Å; F440-F452 HydrophobicContact CE1-CG 4.2Å; F440-F452 HydrophobicContact CE2-CB 3.96Å; F440-F452 AromaticContact CE2-CD2 3.53Å; F440-F452 HydrophobicContact CE2-CD2 3.53Å; F440-F452 HydrophobicContact CE2-CE2 4.37Å; F440-F452 AromaticContact CE2-CG 3.99Å; F440-F452 HydrophobicContact CE2-CG 3.99Å; F440-F452 HydrophobicContact CG-CB 4.49Å; F440-F452 HydrophobicContact CZ-CB 3.46Å; F440-F452 VanDerWaalsContact CZ-CB 3.46Å; F440-F452 AromaticContact CZ-CD2 3.65Å; F440-F452 HydrophobicContact CZ-CD2 3.65Å; F440-F452 AromaticContact CZ-CG 3.63Å; F440-F452 HydrophobicContact CZ-CG 3.63Å; F440-F452 PolarHBondContact N-O 3.19Å; F440-F452 PolarHBondContact O-N 3.21Å; R450-F452 HydrophobicContact CB-CD2 4.33Å; R450-F452 HydrophobicContact CB-CE2 3.53Å; R450-F452 HydrophobicContact CB-CZ 4.18Å; F452-N495 HydrophobicContact CE1-CB 4.38Å; F452-W562 HydrophobicContact CB-CB 4.3Å; F452-W562 HydrophobicContact CB-CE3 4.43Å; F452-W562 HydrophobicContact CD1-CB 4.38Å; F452-W562 WeakPolarHBondContact CD1-O 3.35Å; F452-P563 WeakPolarHBondContact CA-O 3.4Å; F452-E564 HydrophobicContact CD1-CB 4.25Å; F452-E564 HydrophobicContact CE1-CB 3.8Å; F452-E564 HydrophobicContact CE1-CG 4.34Å; F452-E564 HydrophobicContact CZ-CB 4.17Å; F452-E564 HydrophobicContact CZ-CG 4.25Å
453K95.1Very high94.6Very high92 Ų9221.7 Ų21.740%0.410%0.101SC..EExtended strand (participates in β ladder)trans-129.5135.7176.2-171.9178.1-178.1-175.10109.2F438 Q439 L482 P563 V565F438-K453 CarbonylContact O-C 3.51Å; F438-K453 WeakPolarHBondContact O-CA 3.47Å; Q439-K453 HydrophobicContact CG-CB 4.29Å; K453-L482 HydrophobicContact CD-CD2 4.28Å; K453-P563 PolarHBondContact N-O 2.99Å; K453-P563 WeakPolarHBondContact O-CD 3.29Å; K453-P563 WeakPolarHBondContact O-CG 3.47Å; K453-V565 HydrophobicContact CB-CG1 3.76Å
454A94.6Very high94.3Very high1 Ų127.9 Ų27.91%0.00813%0.13CC..  trans-65.9141.8-176.600000112.3F438 F458 V459 W562F438-A454 HydrophobicContact CB-CB 3.71Å; F438-A454 HydrophobicContact CD1-CB 4.47Å; F438-A454 HydrophobicContact CG-CB 4.34Å; F438-A454 PolarHBondContact O-N 3.36Å; A454-F458 HydrophobicContact CB-CB 4.5Å; A454-F458 HydrophobicContact CB-CD1 3.56Å; A454-F458 HydrophobicContact CB-CE1 4.21Å; A454-F458 HydrophobicContact CB-CG 4.3Å; A454-V459 HydrophobicContact CB-CG2 4.22Å; A454-W562 VanDerWaalsContact CA-CD2 3.46Å; A454-W562 HydrophobicContact CB-CD2 3.63Å; A454-W562 VanDerWaalsContact CB-CE2 3.44Å; A454-W562 HydrophobicContact CB-CE3 3.85Å; A454-W562 HydrophobicContact CB-CG 4.3Å; A454-W562 HydrophobicContact CB-CH2 3.82Å; A454-W562 HydrophobicContact CB-CZ2 3.57Å; A454-W562 HydrophobicContact CB-CZ3 3.93Å
455P93.6Very high94Very high4 Ų428.2 Ų28.23%0.02613%0.131CC..  trans-77.3164.6173.532.9-33.8000111.6N457 F458 V459 P483P455-N457 VanDerWaalsContact C-N 3.35Å; P455-N457 PolarHBondContact O-N 3.33Å; P455-F458 HydrophobicContact CG-CB 3.92Å; P455-F458 PolarHBondContact O-N 3.03Å; P455-V459 PolarHBondContact O-N 3.45Å; P455-P483 CarbonylContact C-O 3.49Å; P455-P483 WeakPolarHBondContact CA-O 3.22Å; P455-P483 HydrophobicContact CB-CG 4.47Å; P455-P483 WeakPolarHBondContact CB-O 3.47Å
456R91.3Very high93.7Very high48 Ų4827.8 Ų27.818%0.18113%0.131CC..Hα-helixtrans-55.8-47178.6-173.9-173.8-62.8155.42.8111.9F458 V459 E460 I479 A480 L482 P483R456-F458 VanDerWaalsContact C-N 3.27Å; R456-F458 PolarHBondContact O-N 2.94Å; R456-V459 PolarHBondContact O-N 2.88Å; R456-V459 VanDerWaalsContact O-N 3.08Å; R456-E460 WeakPolarHBondContact CD-OE1 3.44Å; R456-E460 HydrophobicContact CG-CG 4.35Å; R456-E460 WeakPolarHBondContact CG-OE1 3.42Å; R456-E460 WeakPolarHBondContact O-CG 3.39Å; R456-E460 PolarHBondContact O-N 3.11Å; R456-I479 HydrophobicContact CG-CG2 4.11Å; R456-I479 VanDerWaalsContact CZ-O 3.31Å; R456-I479 PolarHBondContact NE-O 2.83Å; R456-I479 PolarHBondContact NH2-O 3.32Å; R456-A480 PolarHBondContact NH2-O 3.13Å; R456-L482 HydrophobicContact CB-CB 4.04Å; R456-P483 PolarHBondContact N-O 3.31Å
457N92.4Very high93.2Very high7 Ų729.4 Ų29.44%0.03716%0.158CC..Hα-helixtrans-61.6-35.8-177.1-174-127.2000112.3P455 N461 E484 F542 L545P455-N457 VanDerWaalsContact C-N 3.35Å; P455-N457 PolarHBondContact O-N 3.33Å; N457-N461 WeakPolarHBondContact O-CB 3.41Å; N457-N461 VanDerWaalsContact O-CG 3.23Å; N457-N461 PolarHBondContact O-N 3.4Å; N457-N461 PolarHBondContact O-ND2 2.88Å; N457-E484 WeakPolarHBondContact CB-O 3.31Å; N457-E484 PolarHBondContact N-O 3.2Å; N457-F542 HydrophobicContact CB-CZ 4.02Å; N457-L545 PolarHBondContact ND2-O 3.01Å; N457-L545 PolarHBondContact OD1-N 2.99Å; N457-L545 PolarHBondContact OD1-O 3.06Å
458F94.2Very high92.7Very high10 Ų1025.3 Ų25.34%0.04414%0.142CC..Hα-helixtrans-63.3-48.6172.4170.9-93.3000111.7L402 I419 F438 A454 P455 R456 E460 N461 F462 W562L402-F458 HydrophobicContact CD1-CE2 4.33Å; L402-F458 HydrophobicContact CD1-CZ 3.74Å; L402-F458 HydrophobicContact CD2-CZ 4.19Å; I419-F458 HydrophobicContact CD1-CE2 3.82Å; I419-F458 HydrophobicContact CD1-CZ 4.02Å; I419-F458 HydrophobicContact CG1-CE2 4.33Å; F438-F458 HydrophobicContact CD1-CD1 4.49Å; F438-F458 AromaticContact CD1-CE1 3.88Å; F438-F458 HydrophobicContact CD1-CE1 3.88Å; F438-F458 AromaticContact CE1-CE1 3.97Å; F438-F458 HydrophobicContact CE1-CE1 3.97Å; A454-F458 HydrophobicContact CB-CB 4.5Å; A454-F458 HydrophobicContact CB-CD1 3.56Å; A454-F458 HydrophobicContact CB-CE1 4.21Å; A454-F458 HydrophobicContact CB-CG 4.3Å; P455-F458 HydrophobicContact CG-CB 3.92Å; P455-F458 PolarHBondContact O-N 3.03Å; R456-F458 VanDerWaalsContact C-N 3.27Å; R456-F458 PolarHBondContact O-N 2.94Å; F458-E460 VanDerWaalsContact C-N 3.3Å; F458-E460 PolarHBondContact O-N 3.22Å; F458-N461 PolarHBondContact O-N 2.8Å; F458-F462 HydrophobicContact CE1-CB 4.2Å; F458-F462 HydrophobicContact CZ-CB 4.21Å; F458-F462 HydrophobicContact CZ-CD2 4.47Å; F458-F462 WeakPolarHBondContact O-CB 3.29Å; F458-F462 PolarHBondContact O-N 3.29Å; F458-W562 AromaticContact CD1-CZ2 3.83Å; F458-W562 HydrophobicContact CD1-CZ2 3.83Å; F458-W562 AromaticContact CD1-NE1 3.92Å; F458-W562 AromaticContact CD2-NE1 3.73Å; F458-W562 HydrophobicContact CE1-CH2 4.38Å; F458-W562 AromaticContact CE1-CZ2 3.48Å; F458-W562 HydrophobicContact CE1-CZ2 3.48Å; F458-W562 VanDerWaalsContact CE1-CZ2 3.48Å; F458-W562 HydrophobicContact CE2-CZ2 4.31Å; F458-W562 HydrophobicContact CG-CZ2 4.37Å; F458-W562 AromaticContact CG-NE1 3.62Å; F458-W562 AromaticContact CZ-CZ2 3.75Å; F458-W562 HydrophobicContact CZ-CZ2 3.75Å
459V92.6Very high92.2Very high1 Ų128 Ų281%0.00616%0.161CC..Hα-helixtrans-64.5-38.8-176.4-176.30000111.1F438 A454 P455 R456 F462 A463 L470 L473 L474F438-V459 HydrophobicContact CD1-CG2 4.47Å; F438-V459 HydrophobicContact CD2-CG1 4.43Å; F438-V459 HydrophobicContact CD2-CG2 4.01Å; F438-V459 HydrophobicContact CE2-CG1 3.87Å; F438-V459 HydrophobicContact CE2-CG2 4.21Å; F438-V459 HydrophobicContact CG-CG2 4.15Å; F438-V459 HydrophobicContact CZ-CG1 4.12Å; A454-V459 HydrophobicContact CB-CG2 4.22Å; P455-V459 PolarHBondContact O-N 3.45Å; R456-V459 PolarHBondContact O-N 2.88Å; R456-V459 VanDerWaalsContact O-N 3.08Å; V459-F462 PolarHBondContact O-N 3.14Å; V459-A463 WeakPolarHBondContact O-CB 3.25Å; V459-A463 PolarHBondContact O-N 3.41Å; V459-L470 HydrophobicContact CG1-CD1 4.11Å; V459-L473 HydrophobicContact CG1-CB 4.25Å; V459-L473 HydrophobicContact CG1-CD1 4.28Å; V459-L474 HydrophobicContact CB-CD1 4.28Å; V459-L474 HydrophobicContact CG1-CD1 3.67Å; V459-L474 HydrophobicContact CG1-CD2 4.12Å; V459-L474 HydrophobicContact CG1-CG 3.83Å
460E92.2Very high91.6Very high56 Ų5630.5 Ų30.526%0.26217%0.174SC..Hα-helixtrans-61.3-49.1172.4-70.7174.3179.400111.4R456 F458 F462 A463 H464 L470R456-E460 WeakPolarHBondContact CD-OE1 3.44Å; R456-E460 HydrophobicContact CG-CG 4.35Å; R456-E460 WeakPolarHBondContact CG-OE1 3.42Å; R456-E460 WeakPolarHBondContact O-CG 3.39Å; R456-E460 PolarHBondContact O-N 3.11Å; F458-E460 VanDerWaalsContact C-N 3.3Å; F458-E460 PolarHBondContact O-N 3.22Å; E460-F462 PolarHBondContact O-N 2.8Å; E460-A463 VanDerWaalsContact O-CB 3.28Å; E460-A463 WeakPolarHBondContact O-CB 3.17Å; E460-A463 PolarHBondContact O-N 3.17Å; E460-H464 PolarHBondContact O-N 3.39Å; E460-H464 VanDerWaalsContact O-N 3.11Å; E460-H464 PolarHBondContact O-ND1 3.1Å; E460-L470 HydrophobicContact CG-CD1 4.3Å; E460-L470 HydrophobicContact CG-CD2 4.24Å
461N94Very high90.7Very high12 Ų1238.2 Ų38.26%0.06421%0.211CC..Hα-helixtrans-64.3-40178.6-72.5-26000112N457 F458 A463 H464 I465 L545 L547N457-N461 WeakPolarHBondContact O-CB 3.41Å; N457-N461 VanDerWaalsContact O-CG 3.23Å; N457-N461 PolarHBondContact O-N 3.4Å; N457-N461 PolarHBondContact O-ND2 2.88Å; F458-N461 PolarHBondContact O-N 2.8Å; N461-A463 VanDerWaalsContact C-N 3.31Å; N461-A463 PolarHBondContact O-N 2.97Å; N461-H464 PolarHBondContact O-N 2.81Å; N461-I465 WeakPolarHBondContact O-CB 3.4Å; N461-I465 VanDerWaalsContact O-CG1 3.29Å; N461-I465 WeakPolarHBondContact O-CG1 3.32Å; N461-I465 PolarHBondContact O-N 3.14Å; N461-L545 PolarHBondContact ND2-O 2.82Å; N461-L545 PolarHBondContact OD1-O 2.94Å; N461-L547 HydrophobicContact CB-CB 4.3Å; N461-L547 PolarHBondContact OD1-N 3.03Å
462F93.8Very high89.9Confident1 Ų144.5 Ų44.50%0.00424%0.238CC..Hα-helixtrans-58.9-42.4173.3177.3-102.3000111.6E389 F390 I419 F438 F458 V459 E460 H464 S466 L473E389-F462 HydrophobicContact CB-CZ 4.24Å; F390-F462 HydrophobicContact CB-CE2 4.38Å; F390-F462 AromaticContact CD1-CE2 3.83Å; F390-F462 HydrophobicContact CD1-CE2 3.83Å; F390-F462 AromaticContact CD1-CZ 3.86Å; F390-F462 HydrophobicContact CD1-CZ 3.86Å; F390-F462 HydrophobicContact CE1-CZ 4.49Å; F390-F462 HydrophobicContact CG-CE2 4.49Å; I419-F462 HydrophobicContact CD1-CB 4.47Å; I419-F462 HydrophobicContact CD1-CD2 3.53Å; I419-F462 HydrophobicContact CD1-CE2 4.3Å; I419-F462 HydrophobicContact CD1-CG 4.48Å; F438-F462 HydrophobicContact CE1-CD1 4.1Å; F438-F462 HydrophobicContact CE1-CE1 4.38Å; F438-F462 AromaticContact CZ-CD1 3.99Å; F438-F462 HydrophobicContact CZ-CD1 3.99Å; F438-F462 HydrophobicContact CZ-CE1 4.24Å; F458-F462 HydrophobicContact CE1-CB 4.2Å; F458-F462 HydrophobicContact CZ-CB 4.21Å; F458-F462 HydrophobicContact CZ-CD2 4.47Å; F458-F462 WeakPolarHBondContact O-CB 3.29Å; F458-F462 PolarHBondContact O-N 3.29Å; V459-F462 PolarHBondContact O-N 3.14Å; E460-F462 PolarHBondContact O-N 2.8Å; F462-H464 PolarHBondContact O-N 2.99Å; F462-S466 WeakPolarHBondContact O-CB 3.21Å; F462-S466 PolarHBondContact O-N 3.12Å; F462-S466 PolarHBondContact O-OG 2.82Å; F462-L473 HydrophobicContact CD1-CD1 3.77Å; F462-L473 HydrophobicContact CD1-CD2 4.18Å; F462-L473 HydrophobicContact CE1-CD1 4.27Å; F462-L473 HydrophobicContact CE1-CD2 3.87Å
463A91.5Very high89.2Confident6 Ų645.1 Ų45.15%0.0524%0.241CC..Hα-helixtrans-57.4-49.6175.100000111.6V459 E460 N461 G467 T468 L470 L473V459-A463 WeakPolarHBondContact O-CB 3.25Å; V459-A463 PolarHBondContact O-N 3.41Å; E460-A463 VanDerWaalsContact O-CB 3.28Å; E460-A463 WeakPolarHBondContact O-CB 3.17Å; E460-A463 PolarHBondContact O-N 3.17Å; N461-A463 VanDerWaalsContact C-N 3.31Å; N461-A463 PolarHBondContact O-N 2.97Å; A463-G467 PolarHBondContact O-N 3.15Å; A463-T468 CarbonylContact C-O 3.59Å; A463-T468 WeakPolarHBondContact CA-O 3.37Å; A463-T468 WeakPolarHBondContact CB-O 3.32Å; A463-T468 PolarHBondContact O-N 3.08Å; A463-T468 VanDerWaalsContact O-O 3.1Å; A463-L470 HydrophobicContact CB-CB 4.5Å; A463-L470 HydrophobicContact CB-CD1 4.35Å; A463-L473 HydrophobicContact CB-CD1 3.46Å; A463-L473 VanDerWaalsContact CB-CD1 3.46Å
464H90.7Very high88Confident131 Ų13141.5 Ų41.561%0.60623%0.226SC*.Hα-helixtrans-65.7-44.6-179.2-68.298.7000112.5E460 N461 F462E460-H464 PolarHBondContact O-N 3.39Å; E460-H464 VanDerWaalsContact O-N 3.11Å; E460-H464 PolarHBondContact O-ND1 3.1Å; N461-H464 PolarHBondContact O-N 2.81Å; F462-H464 PolarHBondContact O-N 2.99Å
465I91.8Very high86.5Confident10 Ų1043.5 Ų43.55%0.05125%0.247CC..Hα-helixtrans-71.4-42.6-177.1-65.6166.1000111.4T404 W406 I419 N461 G467 L547T404-I465 HydrophobicContact CG2-CG2 4.36Å; W406-I465 HydrophobicContact CB-CG2 4.21Å; W406-I465 HydrophobicContact CG-CG2 4.22Å; I419-I465 HydrophobicContact CB-CD1 4.45Å; I419-I465 HydrophobicContact CG2-CD1 4.09Å; I419-I465 HydrophobicContact CG2-CG2 4.14Å; N461-I465 WeakPolarHBondContact O-CB 3.4Å; N461-I465 VanDerWaalsContact O-CG1 3.29Å; N461-I465 WeakPolarHBondContact O-CG1 3.32Å; N461-I465 PolarHBondContact O-N 3.14Å; I465-G467 VanDerWaalsContact C-N 3.28Å; I465-G467 PolarHBondContact O-N 3.29Å; I465-L547 HydrophobicContact CD1-CB 4.37Å
466S87.5Confident84.2Confident36 Ų3648.9 Ų48.925%0.25228%0.283SS..Hα-helixtrans-77.6-12.7179.367.10000113.7F462 T468F462-S466 WeakPolarHBondContact O-CB 3.21Å; F462-S466 PolarHBondContact O-N 3.12Å; F462-S466 PolarHBondContact O-OG 2.82Å; S466-T468 VanDerWaalsContact C-N 3.26Å; S466-T468 PolarHBondContact O-N 2.94Å; S466-T468 WeakPolarHBondContact OG-CB 3.23Å; S466-T468 PolarHBondContact OG-N 3.07Å; S466-T468 PolarHBondContact OG-OG1 3.09Å; S466-T468 VanDerWaalsContact OG-OG1 3.11Å
467G84.8Confident82.3Confident71 Ų7153.4 Ų53.473%0.73231%0.311SS*.THydrogen-bonded Turntrans71.517.4-173.100000114.1A463 I465A463-G467 PolarHBondContact O-N 3.15Å; I465-G467 VanDerWaalsContact C-N 3.28Å; I465-G467 PolarHBondContact O-N 3.29Å
468T84.4Confident80.8Confident24 Ų2457.9 Ų57.915%0.14734%0.335CS..  trans-92.1139.6178.9-54.10000110.7A463 S466 K472 L473A463-T468 CarbonylContact C-O 3.59Å; A463-T468 WeakPolarHBondContact CA-O 3.37Å; A463-T468 WeakPolarHBondContact CB-O 3.32Å; A463-T468 PolarHBondContact O-N 3.08Å; A463-T468 VanDerWaalsContact O-O 3.1Å; S466-T468 VanDerWaalsContact C-N 3.26Å; S466-T468 PolarHBondContact O-N 2.94Å; S466-T468 WeakPolarHBondContact OG-CB 3.23Å; S466-T468 PolarHBondContact OG-N 3.07Å; S466-T468 PolarHBondContact OG-OG1 3.09Å; S466-T468 VanDerWaalsContact OG-OG1 3.11Å; T468-K472 HydrophobicContact CG2-CB 4.27Å; T468-K472 HydrophobicContact CG2-CD 3.96Å; T468-K472 HydrophobicContact CG2-CG 4.35Å; T468-L473 HydrophobicContact CG2-CD2 3.65Å; T468-L473 HydrophobicContact CG2-CG 3.92Å
469S84Confident79.2Confident67 Ų6759.4 Ų59.447%0.46934%0.343SS..  trans-68139.4176.664.20000111.8E471 K472 L473S469-E471 PolarHBondContact O-N 3.31Å; S469-K472 WeakPolarHBondContact O-CB 3.4Å; S469-K472 PolarHBondContact O-N 2.71Å; S469-K472 WeakPolarHBondContact OG-CB 3.26Å; S469-L473 PolarHBondContact O-N 3.09Å
470L83.8Confident77.8Confident55 Ų5563 Ų6329%0.28837%0.373SS..Hα-helixtrans-58.9-37.2179.2-17363.5000112.3V459 E460 A463 K472 L473 L474 I479V459-L470 HydrophobicContact CG1-CD1 4.11Å; E460-L470 HydrophobicContact CG-CD1 4.3Å; E460-L470 HydrophobicContact CG-CD2 4.24Å; A463-L470 HydrophobicContact CB-CB 4.5Å; A463-L470 HydrophobicContact CB-CD1 4.35Å; L470-K472 PolarHBondContact O-N 2.74Å; L470-L473 PolarHBondContact O-N 2.97Å; L470-L474 HydrophobicContact CD1-CD1 3.81Å; L470-L474 HydrophobicContact CD1-CG 4.47Å; L470-L474 HydrophobicContact CG-CD1 4.45Å; L470-L474 PolarHBondContact O-N 3.31Å; L470-I479 HydrophobicContact CD2-CD1 4.17Å; L470-I479 HydrophobicContact CG-CD1 4.26Å
471E78.9Confident76.9Confident169 Ų16967 Ų6779%0.7940%0.396SS*.Hα-helixtrans-61.8-27.9175.7-62.8175.717800113.3S469S469-E471 PolarHBondContact O-N 3.31Å
472K80.6Confident76.4Confident132 Ų13267 Ų6757%0.57440%0.396SS*.Hα-helixtrans-80.2-26.7174.9-176.5179.6173.4-166.50111.7T468 S469 L470T468-K472 HydrophobicContact CG2-CB 4.27Å; T468-K472 HydrophobicContact CG2-CD 3.96Å; T468-K472 HydrophobicContact CG2-CG 4.35Å; S469-K472 WeakPolarHBondContact O-CB 3.4Å; S469-K472 PolarHBondContact O-N 2.71Å; S469-K472 WeakPolarHBondContact OG-CB 3.26Å; L470-K472 PolarHBondContact O-N 2.74Å
473L80.9Confident76.2Confident15 Ų1567.7 Ų67.78%0.07940%0.401CS..Hα-helixtrans-83.9-35.3-178.4-63179.7000112.9R437 F438 V459 F462 A463 T468 S469 L470R437-L473 VanDerWaalsContact NH1-CD2 3.32Å; F438-L473 HydrophobicContact CE2-CB 4.45Å; F438-L473 HydrophobicContact CZ-CD2 4.44Å; V459-L473 HydrophobicContact CG1-CB 4.25Å; V459-L473 HydrophobicContact CG1-CD1 4.28Å; F462-L473 HydrophobicContact CD1-CD1 3.77Å; F462-L473 HydrophobicContact CD1-CD2 4.18Å; F462-L473 HydrophobicContact CE1-CD1 4.27Å; F462-L473 HydrophobicContact CE1-CD2 3.87Å; A463-L473 HydrophobicContact CB-CD1 3.46Å; A463-L473 VanDerWaalsContact CB-CD1 3.46Å; T468-L473 HydrophobicContact CG2-CD2 3.65Å; T468-L473 HydrophobicContact CG2-CG 3.92Å; S469-L473 PolarHBondContact O-N 3.09Å; L470-L473 PolarHBondContact O-N 2.97Å
474L71.1Confident76Confident16 Ų1669.5 Ų69.58%0.08441%0.408CS..SBendtrans-125133.6-177-63.9171.2000109.1V459 L470 I479 L482V459-L474 HydrophobicContact CB-CD1 4.28Å; V459-L474 HydrophobicContact CG1-CD1 3.67Å; V459-L474 HydrophobicContact CG1-CD2 4.12Å; V459-L474 HydrophobicContact CG1-CG 3.83Å; L470-L474 HydrophobicContact CD1-CD1 3.81Å; L470-L474 HydrophobicContact CD1-CG 4.47Å; L470-L474 HydrophobicContact CG-CD1 4.45Å; L470-L474 PolarHBondContact O-N 3.31Å; L474-I479 HydrophobicContact CB-CD1 3.98Å; L474-I479 HydrophobicContact CB-CG1 3.82Å; L474-I479 HydrophobicContact CD1-CB 4.38Å; L474-I479 HydrophobicContact CD1-CD1 3.74Å; L474-I479 HydrophobicContact CD1-CG1 3.57Å; L474-I479 HydrophobicContact CD1-CG2 4.4Å; L474-I479 HydrophobicContact CG-CD1 4.49Å; L474-I479 HydrophobicContact CG-CG1 4.28Å; L474-L482 HydrophobicContact CD1-CD1 4.45Å; L474-L482 HydrophobicContact CD2-CD1 4.32Å
475G62Low75.9Confident42 Ų4263.2 Ų63.243%0.43338%0.379SS..  trans-62144.9162.800000109.2N477 D478G475-N477 PolarHBondContact O-N 3.42Å; G475-D478 PolarHBondContact O-N 3.19Å
476C46.5Very low75.8Confident117 Ų11762.8 Ų62.879%0.79138%0.377SS*.THydrogen-bonded Turntrans-54-18.4-171.1-51.70000115.2
477N51.6Low75.7Confident143 Ų14362.4 Ų62.477%0.76537%0.374SS*.THydrogen-bonded Turntrans-97.6-13.1-178.2-67.9-15.7000114.6G475G475-N477 PolarHBondContact O-N 3.42Å
478D59.9Low75.4Confident102 Ų10261.7 Ų61.755%0.54536%0.356SS..SBendtrans-86.1-12.1-170.7-68.8-37.6000114G475G475-D478 PolarHBondContact O-N 3.19Å
479I61.6Low74.7Confident41 Ų4162.4 Ų62.421%0.2136%0.361CS..SBendtrans-77.3-36.2-171.4-45.8-165.3000112R456 L470 L474 D481 L482R456-I479 HydrophobicContact CG-CG2 4.11Å; R456-I479 VanDerWaalsContact CZ-O 3.31Å; R456-I479 PolarHBondContact NE-O 2.83Å; R456-I479 PolarHBondContact NH2-O 3.32Å; L470-I479 HydrophobicContact CD2-CD1 4.17Å; L470-I479 HydrophobicContact CG-CD1 4.26Å; L474-I479 HydrophobicContact CB-CD1 3.98Å; L474-I479 HydrophobicContact CB-CG1 3.82Å; L474-I479 HydrophobicContact CD1-CB 4.38Å; L474-I479 HydrophobicContact CD1-CD1 3.74Å; L474-I479 HydrophobicContact CD1-CG1 3.57Å; L474-I479 HydrophobicContact CD1-CG2 4.4Å; L474-I479 HydrophobicContact CG-CD1 4.49Å; L474-I479 HydrophobicContact CG-CG1 4.28Å; I479-D481 VanDerWaalsContact C-N 3.29Å; I479-D481 PolarHBondContact O-N 3.12Å; I479-L482 PolarHBondContact O-N 3.29Å
480A62.6Low73.7Confident77 Ų7763.8 Ų63.864%0.63638%0.376SS*.THydrogen-bonded Turntrans-64.6-33.2-172.200000112.8R456R456-A480 PolarHBondContact NH2-O 3.13Å
481D73.3Confident72.6Confident140 Ų14069.7 Ų69.775%0.74941%0.407SS*.THydrogen-bonded Turntrans-90.9-6.6-174-65.6-20.5000113.9I479I479-D481 VanDerWaalsContact C-N 3.29Å; I479-D481 PolarHBondContact O-N 3.12Å
482L83.9Confident71.8Confident12 Ų1262.9 Ų62.96%0.06338%0.383CS..SBendtrans-75.8137.9178-68.3174.4000111.3K453 R456 L474 I479K453-L482 HydrophobicContact CD-CD2 4.28Å; R456-L482 HydrophobicContact CB-CB 4.04Å; L474-L482 HydrophobicContact CD1-CD1 4.45Å; L474-L482 HydrophobicContact CD2-CD1 4.32Å; I479-L482 PolarHBondContact O-N 3.29Å
483P87.9Confident71.2Confident16 Ų1661 Ų6110%0.10438%0.379CS..  trans-62.5151.6169.328.2-33.1000110.2P455 R456 A497 F499 P563P455-P483 CarbonylContact C-O 3.49Å; P455-P483 WeakPolarHBondContact CA-O 3.22Å; P455-P483 HydrophobicContact CB-CG 4.47Å; P455-P483 WeakPolarHBondContact CB-O 3.47Å; R456-P483 PolarHBondContact N-O 3.31Å; P483-A497 HydrophobicContact CB-CB 3.77Å; P483-A497 HydrophobicContact CG-CB 4.17Å; P483-F499 HydrophobicContact CB-CD1 4.15Å; P483-F499 HydrophobicContact CB-CE1 3.83Å; P483-F499 HydrophobicContact CB-CZ 4.06Å; P483-P563 HydrophobicContact CG-CG 3.69Å
484E87.8Confident71Confident43 Ų4361.4 Ų61.420%0.20138%0.383CS..SBendtrans-68-41-178.4-167.5171.8-158.100111.2N457 V498 Q500 F542 P544N457-E484 WeakPolarHBondContact CB-O 3.31Å; N457-E484 PolarHBondContact N-O 3.2Å; E484-V498 WeakPolarHBondContact CB-O 3.27Å; E484-V498 PolarHBondContact N-O 3.42Å; E484-Q500 VanDerWaalsContact OE2-CA 3.28Å; E484-Q500 WeakPolarHBondContact OE2-CA 3.09Å; E484-F542 HydrophobicContact CG-CE1 4.26Å; E484-P544 VanDerWaalsContact CD-CG 3.48Å; E484-P544 HydrophobicContact CG-CB 4.5Å; E484-P544 HydrophobicContact CG-CG 3.89Å; E484-P544 WeakPolarHBondContact OE1-CG 3.5Å
485G89.9Confident71.8Confident0 Ų060.9 Ų60.90%038%0.38CS..EExtended strand (participates in β ladder)trans-159.5-165.3179.100000113V498 F542G485-V498 PolarHBondContact N-O 2.76Å; G485-V498 PolarHBondContact O-N 3.32Å; G485-F542 VanDerWaalsContact CA-CZ 3.48Å
486A89.5Confident73Confident0 Ų065.2 Ų65.20%039%0.386CS..EExtended strand (participates in β ladder)trans-140.9154.3169.200000112.1N495 K496 L561 P563A486-N495 HydrophobicContact CB-CB 4.31Å; A486-K496 WeakPolarHBondContact CA-O 3.2Å; A486-K496 WeakPolarHBondContact CB-O 3.31Å; A486-L561 HydrophobicContact CB-CB 4.14Å; A486-P563 HydrophobicContact CB-CB 4.02Å; A486-P563 HydrophobicContact CB-CG 4.4Å
487S85.6Confident74.9Confident29 Ų2961.5 Ų61.520%0.20337%0.365CS..EExtended strand (participates in β ladder)trans-138153.3172.662.80000110.7K496S487-K496 PolarHBondContact N-O 2.75Å; S487-K496 PolarHBondContact O-N 3.17Å
488T77.6Confident76.4Confident55 Ų5555.6 Ų55.634%0.33733%0.334SS..  trans-101.2120.2174.8-43.30000108.9G492 N495 L561T488-G492 WeakPolarHBondContact CG2-O 2.96Å; T488-N495 PolarHBondContact OG1-OD1 2.9Å; T488-L561 WeakPolarHBondContact OG1-CD1 3.41Å
489P68.8Low77.5Confident39 Ų3955.5 Ų55.525%0.25333%0.328SS..  trans-60.9147.7173.5-19.530.9000110.9L491 G492 S494 K496P489-L491 PolarHBondContact O-N 3.03Å; P489-G492 PolarHBondContact O-N 2.53Å; P489-S494 WeakPolarHBondContact CD-O 3.31Å; P489-K496 HydrophobicContact CG-CD 3.8Å; P489-K496 HydrophobicContact CG-CG 4.13Å
490A63.9Low77.8Confident97 Ų9760.5 Ų60.580%0.80235%0.351SS*.THydrogen-bonded Turntrans-55.6-27.7-177.300000114.5
491L60.3Low77.7Confident178 Ų17860.5 Ų60.593%0.93236%0.358SS*.THydrogen-bonded Turntrans-110.76.5177.6-64170000113.2P489P489-L491 PolarHBondContact O-N 3.03Å
492G61.9Low76.7Confident27 Ų2760.1 Ų60.128%0.27835%0.354SS..  trans-97.1136.1-174.300000113T488 P489 S494T488-G492 WeakPolarHBondContact CG2-O 2.96Å; P489-G492 PolarHBondContact O-N 2.53Å; G492-S494 PolarHBondContact O-N 3.34Å
493L69.2Low74.8Confident93 Ų9363 Ų6349%0.48737%0.369SS..SBendtrans-89.419.1170.6-64.8172.8000112.7Y427 R450Y427-L493 HydrophobicContact CE2-CD1 4.44Å; R450-L493 PolarHBondContact NH1-O 3.01Å
494S75.5Confident72.7Confident23 Ų2365.1 Ų65.116%0.16138%0.383CS..SBendtrans-149.6137.7-172.7-175.10000111P489 G492 E564P489-S494 WeakPolarHBondContact CD-O 3.31Å; G492-S494 PolarHBondContact O-N 3.34Å; S494-E564 WeakPolarHBondContact OG-CB 3.45Å; S494-E564 PolarHBondContact OG-OE1 2.87Å; S494-E564 PolarHBondContact OG-OE2 3.2Å; S494-E564 VanDerWaalsContact OG-OE2 3.07Å
495N87.6Confident70.3Confident4 Ų468.6 Ų68.62%0.02140%0.402CS..PPolyproline II helixtrans-72.2130.1173.2-62.7-9.4000109.5P422 F452 A486 T488 W562 E564P422-N495 PolarHBondContact O-ND2 3.1Å; F452-N495 HydrophobicContact CE1-CB 4.38Å; A486-N495 HydrophobicContact CB-CB 4.31Å; T488-N495 PolarHBondContact OG1-OD1 2.9Å; N495-W562 WeakPolarHBondContact CB-O 3.17Å; N495-W562 PolarHBondContact ND2-O 3.03Å; N495-E564 PolarHBondContact O-N 2.92Å; N495-E564 VanDerWaalsContact O-N 3.09Å
496K87.7Confident67.6Low133 Ų13376.8 Ų76.858%0.57844%0.438SS*.EExtended strand (participates in β ladder)trans-101.4144175.3-68.7-171.7177.8177.20110.1A486 S487 P489A486-K496 WeakPolarHBondContact CA-O 3.2Å; A486-K496 WeakPolarHBondContact CB-O 3.31Å; S487-K496 PolarHBondContact N-O 2.75Å; S487-K496 PolarHBondContact O-N 3.17Å; P489-K496 HydrophobicContact CG-CD 3.8Å; P489-K496 HydrophobicContact CG-CG 4.13Å
497A86.4Confident64.9Low40 Ų4087 Ų8733%0.33148%0.476SS..EExtended strand (participates in β ladder)trans-67.8138.7174.100000111.6P483 F499 P563P483-A497 HydrophobicContact CB-CB 3.77Å; P483-A497 HydrophobicContact CG-CB 4.17Å; A497-F499 HydrophobicContact CB-CD2 4.49Å; A497-F499 HydrophobicContact CB-CE2 3.78Å; A497-F499 HydrophobicContact CB-CZ 4.1Å; A497-P563 HydrophobicContact CB-CB 3.86Å; A497-P563 HydrophobicContact CB-CG 4.49Å
498V82.8Confident62.3Low19 Ų1987.1 Ų87.112%0.11548%0.477CS..EExtended strand (participates in β ladder)trans-112.3127.1173.2-179.80000108.2E484 G485 F542E484-V498 WeakPolarHBondContact CB-O 3.27Å; E484-V498 PolarHBondContact N-O 3.42Å; G485-V498 PolarHBondContact N-O 2.76Å; G485-V498 PolarHBondContact O-N 3.32Å; V498-F542 HydrophobicContact CB-CD1 4.31Å; V498-F542 HydrophobicContact CG1-CD1 4.15Å; V498-F542 HydrophobicContact CG2-CB 4.25Å
499F83.1Confident60.3Low99 Ų9991.5 Ų91.543%0.43450%0.504SS..  trans-112.4153.4-179.5-64.4-87.3000111.9P483 A497 G501 M502P483-F499 HydrophobicContact CB-CD1 4.15Å; P483-F499 HydrophobicContact CB-CE1 3.83Å; P483-F499 HydrophobicContact CB-CZ 4.06Å; A497-F499 HydrophobicContact CB-CD2 4.49Å; A497-F499 HydrophobicContact CB-CE2 3.78Å; A497-F499 HydrophobicContact CB-CZ 4.1Å; F499-G501 PolarHBondContact O-N 3.42Å; F499-M502 HydrophobicContact CB-CG 4.49Å; F499-M502 HydrophobicContact CB-SD 3.99Å; F499-M502 HydrophobicContact CD2-SD 4.12Å; F499-M502 WeakPolarHBondContact O-CB 3.49Å; F499-M502 PolarHBondContact O-N 2.82Å
500Q69Low58.9Low147 Ų14795.3 Ų95.369%0.68753%0.527SS*.THydrogen-bonded Turntrans-57.3127.4-178.8-165.1177.111.900111.7E484E484-Q500 VanDerWaalsContact OE2-CA 3.28Å; E484-Q500 WeakPolarHBondContact OE2-CA 3.09Å
501G59Low57.4Low76 Ų7693.6 Ų93.678%0.78452%0.519SS*.THydrogen-bonded Turntrans89.2-2179.300000115.6F499 N503F499-G501 PolarHBondContact O-N 3.42Å; G501-N503 PolarHBondContact O-N 2.87Å
502M52.9Low55.9Low133 Ų13392.2 Ų92.266%0.65551%0.508SS*.  trans-826.9170.8-70.4-177.7143.500113.8F499 P504F499-M502 HydrophobicContact CB-CG 4.49Å; F499-M502 HydrophobicContact CB-SD 3.99Å; F499-M502 HydrophobicContact CD2-SD 4.12Å; F499-M502 WeakPolarHBondContact O-CB 3.49Å; F499-M502 PolarHBondContact O-N 2.82Å; M502-P504 VanDerWaalsContact O-CD 3.31Å; M502-P504 WeakPolarHBondContact O-CD 2.99Å
503N45.5Very low54.8Low73 Ų7398.8 Ų98.839%0.3953%0.529SS..  trans-70.2119.9171.6-90.4-12.7000109.8G501 L505G501-N503 PolarHBondContact O-N 2.87Å; N503-L505 PolarHBondContact O-N 3.18Å
504P42Very low52.9Low59 Ų5999.2 Ų99.238%0.38354%0.535SS..SBendtrans-70.45.3177.727.1-31.9000113.7M502 Y541M502-P504 VanDerWaalsContact O-CD 3.31Å; M502-P504 WeakPolarHBondContact O-CD 2.99Å; P504-Y541 HydrophobicContact CG-CD2 4.42Å; P504-Y541 HydrophobicContact CG-CE2 4.02Å
505L38.3Very low50.9Low117 Ų117105.7 Ų105.761%0.61357%0.567SS**  trans-12195.9-174.8-69.8162.9000110.6N503 F513N503-L505 PolarHBondContact O-N 3.18Å; L505-F513 HydrophobicContact CD2-CD1 4.13Å; L505-F513 HydrophobicContact CD2-CE1 3.76Å
506K33.8Very low48.5Very low172 Ų172109.4 Ų109.475%0.74859%0.593SS**  trans-95116.4151.7-82.5-173.5178177.20108.3S508K506-S508 PolarHBondContact O-N 2.84Å
507W32.4Very low45.7Very low214 Ų214111 Ų11181%0.81161%0.607SS**  trans-68.2110.9165.6-178.1-96.9000108.7
508S31.3Very low43.3Very low32 Ų32117 Ų11722%0.22463%0.633CS.*  trans-84136.7170.376.10000109.2K506 T510 G511 E512K506-S508 PolarHBondContact O-N 2.84Å; S508-T510 PolarHBondContact O-N 2.84Å; S508-T510 PolarHBondContact OG-OG1 2.78Å; S508-T510 VanDerWaalsContact OG-OG1 3.12Å; S508-G511 PolarHBondContact O-N 2.93Å; S508-E512 PolarHBondContact OG-O 2.9Å
509T35.9Very low40.9Very low147 Ų147121 Ų12190%0.90267%0.668SS**THydrogen-bonded Turntrans-62.8-1.1176.7-35.20000113
510T38.7Very low38.3Very low118 Ų118121.5 Ų121.572%0.72468%0.684SS**THydrogen-bonded Turntrans-104.31.3-17847.60000114S508 E512S508-T510 PolarHBondContact O-N 2.84Å; S508-T510 PolarHBondContact OG-OG1 2.78Å; S508-T510 VanDerWaalsContact OG-OG1 3.12Å; T510-E512 PolarHBondContact O-N 2.95Å
511G32.8Very low36.7Very low62 Ų62120.2 Ų120.264%0.63969%0.688SS**SBendtrans75.818172.500000115.5S508S508-G511 PolarHBondContact O-N 2.93Å
512E29Very low35.2Very low149 Ų149122 Ų12270%0.69669%0.688SS**  trans-114.9130.3173.3-81.7-177.2158.500111.3S508 T510S508-E512 PolarHBondContact OG-O 2.9Å; T510-E512 PolarHBondContact O-N 2.95Å
513F37.2Very low34.3Very low165 Ų165121.3 Ų121.372%0.72469%0.694SS**  trans-77.2119.2170.2-77.3-89.9000109.2L505L505-F513 HydrophobicContact CD2-CD1 4.13Å; L505-F513 HydrophobicContact CD2-CE1 3.76Å
514T29.3Very low33.6Very low102 Ų102127.2 Ų127.263%0.62672%0.719SS**  trans-109.7116.1168.39.90000108.7C516T514-C516 PolarHBondContact O-N 3.28Å
515L35.1Very low33.1Very low159 Ų159133.1 Ų133.183%0.83274%0.742SS**PPolyproline II helixtrans-59.9122.4164.7-99.3140.1000107.7D517L515-D517 PolarHBondContact O-N 3.48Å
516C37.1Very low32.7Very low82 Ų82135.5 Ų135.555%0.55476%0.755SS**PPolyproline II helixtrans-71122.1168.6-70.10000108.6T514 L518T514-C516 PolarHBondContact O-N 3.28Å; C516-L518 PolarHBondContact O-N 3.12Å
517D28.5Very low32.8Very low165 Ų165131.3 Ų131.388%0.88276%0.761SS**PPolyproline II helixtrans-51.3122175.5-78.8-41.9000111.1L515 A519L515-D517 PolarHBondContact O-N 3.48Å; D517-A519 PolarHBondContact O-N 2.86Å; D517-A519 VanDerWaalsContact O-N 3.11Å
518L36.1Very low32.6Very low168 Ų168124 Ų12488%0.8875%0.753SS**  trans-58.7110.6168.6-72.9156.7000108.8C516 S520C516-L518 PolarHBondContact O-N 3.12Å; L518-S520 PolarHBondContact O-N 3.42Å
519A31.4Very low32.9Very low101 Ų101130.5 Ų130.584%0.83578%0.784SS**PPolyproline II helixtrans-63.5118.5166.500000108.9D517D517-A519 PolarHBondContact O-N 2.86Å; D517-A519 VanDerWaalsContact O-N 3.11Å
520S29.2Very low32.6Very low110 Ų110132.5 Ų132.577%0.76978%0.781SS**PPolyproline II helixtrans-60.1147.8-172.7-24.90000113.7L518L518-S520 PolarHBondContact O-N 3.42Å
521P34.5Very low32.7Very low120 Ų120135 Ų13578%0.77979%0.79SS**PPolyproline II helixtrans-80.7154.9141.616.21.2000110.1
522S27.1Very low32.7Very low113 Ų113135.4 Ų135.479%0.7978%0.783SS**  trans-40.8156.6-178.550.40000117.7
523P35.5Very low32.9Very low119 Ų119135 Ų13577%0.77379%0.785SS**  trans-83.2129-170.933.5-31.3000112.1
524Q29.8Very low32.9Very low197 Ų197130.2 Ų130.292%0.92177%0.772SS**  trans-159.6131.7143.3-107.8163.227.100110.4
525Q32.5Very low33.2Very low183 Ų183132.3 Ų132.386%0.85578%0.779SS**  trans-62.8134.5-171.6-69.6161.4-2500112.7
526D30.2Very low33.2Very low167 Ų167132.1 Ų132.189%0.89377%0.774SS**  -162.5137.2108-100.8-23.6000110.8
527G35.7Very low33.3Very low84 Ų84137.2 Ų137.287%0.86678%0.783SS**  trans-77.2148.1-168.500000114.5
528G27.6Very low33.9Very low62 Ų62139.2 Ų139.264%0.63978%0.784SS**  trans-175.5100.9168.100000110.2F530G528-F530 PolarHBondContact O-N 2.97Å
529D37.2Very low34.5Very low167 Ų167136.4 Ų136.489%0.89377%0.766SS**  trans-55.9115.2167.9-79-37.7000110
530F29.8Very low35.4Very low189 Ų189135.7 Ų135.783%0.82976%0.755SS**  trans-130.496.1160.6-82.3-80000109.1G528 S532G528-F530 PolarHBondContact O-N 2.97Å; F530-S532 VanDerWaalsContact C-N 3.31Å; F530-S532 PolarHBondContact O-N 2.96Å
531N40.4Very low37Very low171 Ų171135.2 Ų135.291%0.91474%0.737SS**  trans-62.494.2153.4-94.8-19.4000107.7
532S33.8Very low39Very low71 Ų71130 Ų13050%0.49770%0.702SS.*  trans-82.2129.716853.70000109.6F530 S534F530-S532 VanDerWaalsContact C-N 3.31Å; F530-S532 PolarHBondContact O-N 2.96Å; S532-S534 WeakPolarHBondContact CB-OG 3.42Å; S532-S534 PolarHBondContact O-N 2.9Å; S532-S534 PolarHBondContact O-OG 2.75Å; S532-S534 PolarHBondContact OG-OG 2.85Å
533L32.8Very low41.5Very low139 Ų139130.9 Ų130.973%0.72869%0.694SS**G310 helixtrans-55.94.6167.6-78.5130.8000114.3D535L533-D535 VanDerWaalsContact C-N 3.32Å
534S36.3Very low43.8Very low65 Ų65127.8 Ų127.846%0.45567%0.674SS.*G310 helixtrans-68.4-28.5176.953.40000113.1S532 Q536S532-S534 WeakPolarHBondContact CB-OG 3.42Å; S532-S534 PolarHBondContact O-N 2.9Å; S532-S534 PolarHBondContact O-OG 2.75Å; S532-S534 PolarHBondContact OG-OG 2.85Å; S534-Q536 PolarHBondContact O-N 3.13Å
535D37.5Very low46.6Very low146 Ų146120.7 Ų120.778%0.78164%0.642SS**G310 helixtrans-81-3.4-172.1-67.81.8000113.4L533L533-D535 VanDerWaalsContact C-N 3.32Å
536Q34.2Very low49.3Very low155 Ų155121.4 Ų121.472%0.72464%0.642SS**G310 helixtrans-85.5-13.7177.2-76.8-176.1-6.500113.9S534S534-Q536 PolarHBondContact O-N 3.13Å
537Y38.2Very low52.2Low189 Ų189114.8 Ų114.874%0.74161%0.607SS**SBendtrans-103.3114.3175.9-66.8-82.1000109.3E539Y537-E539 PolarHBondContact O-N 2.69Å
538K41Very low54.7Low208 Ų208113.4 Ų113.490%0.90459%0.587SS**  trans-57.7100.4172.9-71.8176.9179.71750108.4S540K538-S540 PolarHBondContact O-N 2.85Å
539E49.4Very low57.8Low109 Ų109115.3 Ų115.351%0.50958%0.579SS.*  trans-57.1121.7170.7-71.2-174153.600108Y537 Y541Y537-E539 PolarHBondContact O-N 2.69Å; E539-Y541 VanDerWaalsContact C-N 3.26Å; E539-Y541 HydrophobicContact CB-CD2 4.33Å; E539-Y541 HydrophobicContact CB-CE1 4.41Å; E539-Y541 HydrophobicContact CB-CE2 3.76Å; E539-Y541 WeakPolarHBondContact O-CD2 3.44Å; E539-Y541 WeakPolarHBondContact O-CE2 3.27Å; E539-Y541 PolarHBondContact O-N 3.46Å; E539-Y541 PolarHBondContact OE2-OH 3.03Å
540S50.6Low60.6Low86 Ų86107.5 Ų107.560%0.60154%0.538SS*.  trans-69.587.4174.5-45.50000107.8K538K538-S540 PolarHBondContact O-N 2.85Å
541Y61.8Low63.7Low100 Ų10098.8 Ų98.839%0.39250%0.5SS..  trans-65.1139.4176.1-67.9-80.9000109.9P504 E539 Q543P504-Y541 HydrophobicContact CG-CD2 4.42Å; P504-Y541 HydrophobicContact CG-CE2 4.02Å; E539-Y541 VanDerWaalsContact C-N 3.26Å; E539-Y541 HydrophobicContact CB-CD2 4.33Å; E539-Y541 HydrophobicContact CB-CE1 4.41Å; E539-Y541 HydrophobicContact CB-CE2 3.76Å; E539-Y541 WeakPolarHBondContact O-CD2 3.44Å; E539-Y541 WeakPolarHBondContact O-CE2 3.27Å; E539-Y541 PolarHBondContact O-N 3.46Å; E539-Y541 PolarHBondContact OE2-OH 3.03Å; Y541-Q543 PolarHBondContact O-N 2.84Å
542F76.9Confident66.2Low9 Ų991.7 Ų91.74%0.03946%0.463CS..  trans-43.5129.5168.2164.7-90.3000110.2N457 E484 G485 V498 P544 N559N457-F542 HydrophobicContact CB-CZ 4.02Å; E484-F542 HydrophobicContact CG-CE1 4.26Å; G485-F542 VanDerWaalsContact CA-CZ 3.48Å; V498-F542 HydrophobicContact CB-CD1 4.31Å; V498-F542 HydrophobicContact CG1-CD1 4.15Å; V498-F542 HydrophobicContact CG2-CB 4.25Å; F542-P544 HydrophobicContact CE1-CB 4.26Å; F542-P544 HydrophobicContact CE1-CG 3.86Å; F542-P544 HydrophobicContact CZ-CB 4.41Å; F542-P544 HydrophobicContact CZ-CG 4.49Å; F542-N559 HydrophobicContact CE2-CB 4.47Å; F542-N559 WeakPolarHBondContact CE2-O 3.49Å
543Q81.1Confident68.9Low132 Ų13289 Ų8962%0.61744%0.443SS*.  trans-114.7129.5170.7-65.8-171.53.300109.1Y541 L545 N559Y541-Q543 PolarHBondContact O-N 2.84Å; Q543-L545 PolarHBondContact O-N 2.93Å; Q543-N559 PolarHBondContact O-ND2 3.27Å
544P82.9Confident71.6Confident54 Ų5484.4 Ų84.435%0.35142%0.419SS..  trans-60.9124.6176.3-16.726000110.6E484 F542E484-P544 VanDerWaalsContact CD-CG 3.48Å; E484-P544 HydrophobicContact CG-CB 4.5Å; E484-P544 HydrophobicContact CG-CG 3.89Å; E484-P544 WeakPolarHBondContact OE1-CG 3.5Å; F542-P544 HydrophobicContact CE1-CB 4.26Å; F542-P544 HydrophobicContact CE1-CG 3.86Å; F542-P544 HydrophobicContact CZ-CB 4.41Å; F542-P544 HydrophobicContact CZ-CG 4.49Å
545L87.9Confident74.2Confident48 Ų4883 Ų8325%0.25141%0.406SS..  trans-110.4139.7176.8-65.8174.3000109.8N457 N461 Q543 L547 D555 N559N457-L545 PolarHBondContact ND2-O 3.01Å; N457-L545 PolarHBondContact OD1-N 2.99Å; N457-L545 PolarHBondContact OD1-O 3.06Å; N461-L545 PolarHBondContact ND2-O 2.82Å; N461-L545 PolarHBondContact OD1-O 2.94Å; Q543-L545 PolarHBondContact O-N 2.93Å; L545-L547 HydrophobicContact CB-CD2 4.12Å; L545-L547 HydrophobicContact CB-CG 4.22Å; L545-D555 HydrophobicContact CD1-CB 4.39Å; L545-D555 WeakPolarHBondContact CD1-OD1 3.33Å; L545-N559 HydrophobicContact CD1-CB 3.81Å
546K90.6Very high76.8Confident199 Ų19976.2 Ų76.287%0.86537%0.37SS*.  trans-98.7104.3171-68.7-175.4-179.1-178.30108.4
547L91Very high79.3Confident28 Ų2870.5 Ų70.515%0.14734%0.344CS..  trans-101.5125-175.4-59177.5000110.2N461 I465 L545 P551N461-L547 HydrophobicContact CB-CB 4.3Å; N461-L547 PolarHBondContact OD1-N 3.03Å; I465-L547 HydrophobicContact CD1-CB 4.37Å; L545-L547 HydrophobicContact CB-CD2 4.12Å; L545-L547 HydrophobicContact CB-CG 4.22Å; L547-P551 HydrophobicContact CD1-CB 3.89Å
548A87Confident81.5Confident54 Ų5464.2 Ų64.245%0.44632%0.321SS..SBendtrans-103.7-5.5174.400000112.8
549E93.2Very high83.8Confident102 Ų10255.4 Ų55.448%0.47728%0.284SS..SBendtrans-140.3165.8176.462.5-168.5169.600108V370 W406V370-E549 HydrophobicContact CG2-CB 4.33Å; V370-E549 HydrophobicContact CG2-CG 3.97Å; W406-E549 HydrophobicContact CH2-CB 4.13Å; W406-E549 HydrophobicContact CZ2-CB 3.57Å
550P95.7Very high85.9Confident3 Ų350.7 Ų50.72%0.01926%0.263CS..PPolyproline II helixtrans-54.2145.7176.9-24.833.5000112V370 W406 H417 I419V370-P550 HydrophobicContact CG1-CB 3.78Å; V370-P550 HydrophobicContact CG1-CG 4.15Å; V370-P550 WeakPolarHBondContact CG2-O 3.46Å; W406-P550 HydrophobicContact CB-CG 4.24Å; W406-P550 HydrophobicContact CD2-CG 3.71Å; W406-P550 VanDerWaalsContact CE2-CD 3.44Å; W406-P550 HydrophobicContact CE3-CG 3.66Å; W406-P550 HydrophobicContact CG-CG 3.97Å; W406-P550 HydrophobicContact CZ3-CG 4.17Å; H417-P550 HydrophobicContact CB-CB 3.83Å; H417-P550 HydrophobicContact CB-CG 3.64Å; I419-P550 HydrophobicContact CG2-CB 4.21Å
551P95.1Very high88Confident6 Ų646.9 Ų46.94%0.03924%0.236CC..PPolyproline II helixtrans-62.9155.6-18026.5-34.8000112.7L547 D555 L556 T560L547-P551 HydrophobicContact CD1-CB 3.89Å; P551-D555 HydrophobicContact CB-CB 3.65Å; P551-L556 HydrophobicContact CB-CD2 4.29Å; P551-L556 HydrophobicContact CB-CG 4.13Å; P551-L556 HydrophobicContact CG-CD2 3.47Å; P551-L556 VanDerWaalsContact CG-CD2 3.47Å; P551-L556 HydrophobicContact CG-CG 3.76Å; P551-T560 HydrophobicContact CB-CG2 4.25Å; P551-T560 HydrophobicContact CG-CG2 4.2Å
552T93.3Very high89.6Confident23 Ų2342.1 Ų42.114%0.14122%0.217CC..PPolyproline II helixtrans-75.3168.6167.4660000110.8P368 D554 D555 L556P368-T552 HydrophobicContact CB-CG2 3.89Å; P368-T552 HydrophobicContact CG-CG2 4.22Å; T552-D554 VanDerWaalsContact C-N 3.26Å; T552-D554 PolarHBondContact O-N 3.3Å; T552-D555 PolarHBondContact N-OD2 2.92Å; T552-D555 VanDerWaalsContact N-OD2 3.15Å; T552-D555 PolarHBondContact O-N 3.22Å; T552-D555 VanDerWaalsContact OG1-CG 3.24Å; T552-D555 PolarHBondContact OG1-OD2 2.73Å; T552-L556 WeakPolarHBondContact O-CG 3.44Å; T552-L556 PolarHBondContact O-N 2.99Å
553E91.2Very high90.4Very high14 Ų1441.9 Ų41.97%0.06522%0.216CC..Hα-helixtrans-60.1-36.7178.7-177.363-163.800112.3A354 R421 L556 L557A354-E553 HydrophobicContact CB-CG 3.78Å; R421-E553 IonicContact CZ-OE1 2.76Å; R421-E553 VanDerWaalsContact CZ-OE1 3.27Å; R421-E553 IonicContact CZ-OE2 3.4Å; R421-E553 IonicContact NH1-OE1 3.89Å; R421-E553 PolarHBondContact NH1-OE1 3.1Å; R421-E553 VanDerWaalsContact NH2-CD 3.29Å; R421-E553 IonicContact NH2-OE1 3.23Å; R421-E553 PolarHBondContact NH2-OE1 2.86Å; R421-E553 IonicContact NH2-OE2 3.52Å; R421-E553 PolarHBondContact NH2-OE2 3.06Å; E553-L556 WeakPolarHBondContact O-CB 3.19Å; E553-L556 PolarHBondContact O-N 3.37Å; E553-L557 HydrophobicContact CG-CD1 4.29Å; E553-L557 WeakPolarHBondContact O-CG 3.36Å; E553-L557 PolarHBondContact O-N 3Å; E553-L557 VanDerWaalsContact O-N 3.1Å
554D88Confident91.1Very high43 Ų4337.1 Ų37.123%0.2319%0.194CC..Hα-helixtrans-63.1-45.7176.8-66.818.7000111.1H356 T552 L556 L557 Q558H356-D554 IonicContact CE1-OD1 3.43Å; H356-D554 PolarHBondContact CE1-OD1 3.09Å; H356-D554 VanDerWaalsContact CE1-OD1 3.31Å; H356-D554 IonicContact ND1-OD1 3.91Å; H356-D554 PolarHBondContact ND1-OD1 3.42Å; T552-D554 VanDerWaalsContact C-N 3.26Å; T552-D554 PolarHBondContact O-N 3.3Å; D554-L556 VanDerWaalsContact C-N 3.33Å; D554-L556 PolarHBondContact O-N 3.24Å; D554-L557 PolarHBondContact O-N 2.87Å; D554-Q558 PolarHBondContact O-N 3.24Å
555D90.8Very high91.6Very high34 Ų3437.7 Ų37.718%0.18220%0.197CC..Hα-helixtrans-63.9-39.7176.5-61.3-45.8000111L545 P551 T552 L557 Q558 N559 T560L545-D555 HydrophobicContact CD1-CB 4.39Å; L545-D555 WeakPolarHBondContact CD1-OD1 3.33Å; P551-D555 HydrophobicContact CB-CB 3.65Å; T552-D555 PolarHBondContact N-OD2 2.92Å; T552-D555 VanDerWaalsContact N-OD2 3.15Å; T552-D555 PolarHBondContact O-N 3.22Å; T552-D555 VanDerWaalsContact OG1-CG 3.24Å; T552-D555 PolarHBondContact OG1-OD2 2.73Å; D555-L557 VanDerWaalsContact C-N 3.3Å; D555-L557 PolarHBondContact O-N 3.12Å; D555-Q558 PolarHBondContact O-N 2.73Å; D555-N559 WeakPolarHBondContact O-CA 3.35Å; D555-N559 WeakPolarHBondContact O-CB 3.37Å; D555-N559 PolarHBondContact O-N 3.08Å; D555-T560 PolarHBondContact O-N 3.35Å
556L92.1Very high91.9Very high5 Ų539.4 Ų39.43%0.02620%0.203CC..Hα-helixtrans-59.2-42.6177.6-77.5170.7000111.2E418 P551 T552 E553 D554 T560E418-L556 HydrophobicContact CB-CD1 4.29Å; E418-L556 HydrophobicContact CB-CD2 4.49Å; E418-L556 HydrophobicContact CG-CD1 4.11Å; E418-L556 HydrophobicContact CG-CD2 3.8Å; P551-L556 HydrophobicContact CB-CD2 4.29Å; P551-L556 HydrophobicContact CB-CG 4.13Å; P551-L556 HydrophobicContact CG-CD2 3.47Å; P551-L556 VanDerWaalsContact CG-CD2 3.47Å; P551-L556 HydrophobicContact CG-CG 3.76Å; T552-L556 WeakPolarHBondContact O-CG 3.44Å; T552-L556 PolarHBondContact O-N 2.99Å; E553-L556 WeakPolarHBondContact O-CB 3.19Å; E553-L556 PolarHBondContact O-N 3.37Å; D554-L556 VanDerWaalsContact C-N 3.33Å; D554-L556 PolarHBondContact O-N 3.24Å; L556-T560 WeakPolarHBondContact CA-OG1 3.36Å; L556-T560 HydrophobicContact CD2-CG2 4.34Å; L556-T560 PolarHBondContact O-OG1 2.85Å
557L87.8Confident92.2Very high35 Ų3533 Ų3318%0.18318%0.176CC..Hα-helixtrans-70.3-32-178-73.6165.5000113.9T331 I424 E553 D554 D555T331-L557 HydrophobicContact CG2-CD1 3.5Å; T331-L557 VanDerWaalsContact CG2-CD1 3.5Å; T331-L557 HydrophobicContact CG2-CD2 4.34Å; I424-L557 HydrophobicContact CD1-CD2 3.82Å; E553-L557 HydrophobicContact CG-CD1 4.29Å; E553-L557 WeakPolarHBondContact O-CG 3.36Å; E553-L557 PolarHBondContact O-N 3Å; E553-L557 VanDerWaalsContact O-N 3.1Å; D554-L557 PolarHBondContact O-N 2.87Å; D555-L557 VanDerWaalsContact C-N 3.3Å; D555-L557 PolarHBondContact O-N 3.12Å
558Q84.5Confident92.4Very high56 Ų5632 Ų3226%0.26217%0.17SC..Hα-helixtrans-117-38.2-168.4-58.3-174.922.800113.9V327 D554 D555V327-Q558 PolarHBondContact O-NE2 3.27Å; D554-Q558 PolarHBondContact O-N 3.24Å; D555-Q558 PolarHBondContact O-N 2.73Å
559N89Confident92.9Very high24 Ų2436.8 Ų36.813%0.12818%0.178CC..THydrogen-bonded Turntrans-106.9-8.3-166.5-60.478.4000113.8F542 Q543 L545 D555F542-N559 HydrophobicContact CE2-CB 4.47Å; F542-N559 WeakPolarHBondContact CE2-O 3.49Å; Q543-N559 PolarHBondContact O-ND2 3.27Å; L545-N559 HydrophobicContact CD1-CB 3.81Å; D555-N559 WeakPolarHBondContact O-CA 3.35Å; D555-N559 WeakPolarHBondContact O-CB 3.37Å; D555-N559 PolarHBondContact O-N 3.08Å
560T94Very high92.9Very high10 Ų1034.1 Ų34.16%0.06118%0.178CC..SBendtrans-112.211-175.574.50000114.8S420 R421 P551 D555 L556S420-T560 WeakPolarHBondContact CA-OG1 3.46Å; S420-T560 PolarHBondContact OG-O 2.93Å; R421-T560 PolarHBondContact N-OG1 2.93Å; P551-T560 HydrophobicContact CB-CG2 4.25Å; P551-T560 HydrophobicContact CG-CG2 4.2Å; D555-T560 PolarHBondContact O-N 3.35Å; L556-T560 WeakPolarHBondContact CA-OG1 3.36Å; L556-T560 HydrophobicContact CD2-CG2 4.34Å; L556-T560 PolarHBondContact O-OG1 2.85Å
561L94.3Very high92.9Very high6 Ų635 Ų353%0.03118%0.182CC..PPolyproline II helixtrans-65.1148.1177-61.6171.8000111.5R421 I424 A486 T488R421-L561 WeakPolarHBondContact O-CD2 3.49Å; I424-L561 HydrophobicContact CD1-CD2 4.1Å; I424-L561 HydrophobicContact CG1-CD2 4.09Å; A486-L561 HydrophobicContact CB-CB 4.14Å; T488-L561 WeakPolarHBondContact OG1-CD1 3.41Å
562W95.4Very high92.7Very high0 Ų036.7 Ų36.70%020%0.2CC..PPolyproline II helixtrans-103.9139.4171.7-68.517.6000110L402 S420 P422 F440 F452 A454 F458 N495L402-W562 HydrophobicContact CD1-CH2 4.1Å; L402-W562 HydrophobicContact CD1-CZ2 3.7Å; S420-W562 PolarHBondContact OG-NE1 3Å; P422-W562 HydrophobicContact CB-CB 3.95Å; P422-W562 HydrophobicContact CB-CD2 3.78Å; P422-W562 HydrophobicContact CB-CE3 4.34Å; P422-W562 HydrophobicContact CB-CG 3.6Å; P422-W562 HydrophobicContact CG-CD2 3.98Å; P422-W562 HydrophobicContact CG-CG 4.14Å; P422-W562 HydrophobicContact CG-CZ2 4.24Å; P422-W562 PolarHBondContact O-N 3.47Å; F440-W562 AromaticContact CD1-CE3 3.76Å; F440-W562 HydrophobicContact CD1-CE3 3.76Å; F440-W562 AromaticContact CD1-CZ3 3.6Å; F440-W562 HydrophobicContact CD1-CZ3 3.6Å; F440-W562 HydrophobicContact CE1-CD2 4.24Å; F440-W562 AromaticContact CE1-CE3 3.52Å; F440-W562 HydrophobicContact CE1-CE3 3.52Å; F440-W562 AromaticContact CE1-CZ3 3.81Å; F440-W562 HydrophobicContact CE1-CZ3 3.81Å; F452-W562 HydrophobicContact CB-CB 4.3Å; F452-W562 HydrophobicContact CB-CE3 4.43Å; F452-W562 HydrophobicContact CD1-CB 4.38Å; F452-W562 WeakPolarHBondContact CD1-O 3.35Å; A454-W562 VanDerWaalsContact CA-CD2 3.46Å; A454-W562 HydrophobicContact CB-CD2 3.63Å; A454-W562 VanDerWaalsContact CB-CE2 3.44Å; A454-W562 HydrophobicContact CB-CE3 3.85Å; A454-W562 HydrophobicContact CB-CG 4.3Å; A454-W562 HydrophobicContact CB-CH2 3.82Å; A454-W562 HydrophobicContact CB-CZ2 3.57Å; A454-W562 HydrophobicContact CB-CZ3 3.93Å; F458-W562 AromaticContact CD1-CZ2 3.83Å; F458-W562 HydrophobicContact CD1-CZ2 3.83Å; F458-W562 AromaticContact CD1-NE1 3.92Å; F458-W562 AromaticContact CD2-NE1 3.73Å; F458-W562 HydrophobicContact CE1-CH2 4.38Å; F458-W562 AromaticContact CE1-CZ2 3.48Å; F458-W562 HydrophobicContact CE1-CZ2 3.48Å; F458-W562 VanDerWaalsContact CE1-CZ2 3.48Å; F458-W562 HydrophobicContact CE2-CZ2 4.31Å; F458-W562 HydrophobicContact CG-CZ2 4.37Å; F458-W562 AromaticContact CG-NE1 3.62Å; F458-W562 AromaticContact CZ-CZ2 3.75Å; F458-W562 HydrophobicContact CZ-CZ2 3.75Å; N495-W562 WeakPolarHBondContact CB-O 3.17Å; N495-W562 PolarHBondContact ND2-O 3.03Å
563P94Very high92.9Very high3 Ų339.1 Ų39.12%0.01921%0.209CC..PPolyproline II helixtrans-67.7138.9175.926.1-33.4000111.6F452 K453 P483 A486 A497F452-P563 WeakPolarHBondContact CA-O 3.4Å; K453-P563 PolarHBondContact N-O 2.99Å; K453-P563 WeakPolarHBondContact O-CD 3.29Å; K453-P563 WeakPolarHBondContact O-CG 3.47Å; P483-P563 HydrophobicContact CG-CG 3.69Å; A486-P563 HydrophobicContact CB-CB 4.02Å; A486-P563 HydrophobicContact CB-CG 4.4Å; A497-P563 HydrophobicContact CB-CB 3.86Å; A497-P563 HydrophobicContact CB-CG 4.49Å
564E94.8Very high93.2Very high33 Ų3341.6 Ų41.615%0.15422%0.22CC..EExtended strand (participates in β ladder)trans-73.1129.5167.3-169.6-171.396.700108.8R450 V451 F452 S494 N495 K567R450-E564 HydrophobicContact CB-CG 4.46Å; R450-E564 WeakPolarHBondContact CD-OE2 3.3Å; R450-E564 WeakPolarHBondContact CG-OE2 3.23Å; R450-E564 IonicContact CZ-OE2 3.95Å; R450-E564 IonicContact NE-OE2 3.39Å; R450-E564 IonicContact NH1-OE2 3.98Å; R450-E564 PolarHBondContact NH1-OE2 2.68Å; V451-E564 CarbonylContact O-C 3.48Å; V451-E564 WeakPolarHBondContact O-CA 3.36Å; F452-E564 HydrophobicContact CD1-CB 4.25Å; F452-E564 HydrophobicContact CE1-CB 3.8Å; F452-E564 HydrophobicContact CE1-CG 4.34Å; F452-E564 HydrophobicContact CZ-CB 4.17Å; F452-E564 HydrophobicContact CZ-CG 4.25Å; S494-E564 WeakPolarHBondContact OG-CB 3.45Å; S494-E564 PolarHBondContact OG-OE1 2.87Å; S494-E564 PolarHBondContact OG-OE2 3.2Å; S494-E564 VanDerWaalsContact OG-OE2 3.07Å; N495-E564 PolarHBondContact O-N 2.92Å; N495-E564 VanDerWaalsContact O-N 3.09Å; E564-K567 WeakPolarHBondContact OE1-CE 3.13Å; E564-K567 WeakPolarHBondContact OE1-CG 3.37Å; E564-K567 IonicContact OE1-NZ 2.58Å
565V93.6Very high93.6Very high66 Ų6639.5 Ų39.540%0.421%0.209SC..EExtended strand (participates in β ladder)trans-106.4-25.7-179.6-60.60000113.1V451 K453V451-V565 HydrophobicContact CB-CG2 3.77Å; V451-V565 HydrophobicContact CG1-CG2 3.53Å; V451-V565 WeakPolarHBondContact O-CG2 3.2Å; V451-V565 PolarHBondContact O-N 2.8Å; K453-V565 HydrophobicContact CB-CG1 3.76Å
566Q95.4Very high93.9Very high84 Ų8440.5 Ų40.539%0.39321%0.212SC..EExtended strand (participates in β ladder)trans-157.5147.9-177-170.364.220.600112.3V451 L568 W609V451-Q566 HydrophobicContact CB-CB 3.97Å; V451-Q566 HydrophobicContact CG2-CB 3.86Å; V451-Q566 PolarHBondContact N-O 2.94Å; Q566-L568 HydrophobicContact CG-CD2 3.76Å; Q566-W609 HydrophobicContact CB-CG 4.32Å; Q566-W609 HydrophobicContact CG-CB 3.76Å; Q566-W609 HydrophobicContact CG-CD2 4.46Å; Q566-W609 HydrophobicContact CG-CG 3.78Å
567K95.4Very high94.2Very high65 Ų6540.3 Ų40.328%0.28321%0.211SC..EExtended strand (participates in β ladder)trans-112.9135.3166.9-61.7-173.3-178.8-172.10110.5V448 L449 E564 Y569V448-K567 HydrophobicContact CG1-CB 3.91Å; V448-K567 HydrophobicContact CG1-CD 4.41Å; V448-K567 HydrophobicContact CG1-CG 4.33Å; L449-K567 CarbonylContact O-C 3.48Å; L449-K567 WeakPolarHBondContact O-CA 3.17Å; E564-K567 WeakPolarHBondContact OE1-CE 3.13Å; E564-K567 WeakPolarHBondContact OE1-CG 3.37Å; E564-K567 IonicContact OE1-NZ 2.58Å; K567-Y569 HydrophobicContact CB-CD2 4.41Å; K567-Y569 HydrophobicContact CB-CE2 3.65Å; K567-Y569 WeakPolarHBondContact CD-OH 3.27Å
568L96.6Very high94.7Very high5 Ų538.7 Ų38.73%0.02620%0.203CC..EExtended strand (participates in β ladder)trans-111.4123.3176.6-36.9174.2000109.5L449 V451 Q566 W604 W609L449-L568 HydrophobicContact CB-CB 4.02Å; L449-L568 HydrophobicContact CB-CD1 4.03Å; L449-L568 HydrophobicContact CB-CG 4.16Å; L449-L568 HydrophobicContact CD1-CD1 4.22Å; L449-L568 PolarHBondContact N-O 3.16Å; L449-L568 VanDerWaalsContact N-O 3.15Å; L449-L568 PolarHBondContact O-N 3.48Å; V451-L568 HydrophobicContact CG2-CD1 4.43Å; V451-L568 HydrophobicContact CG2-CD2 4.46Å; V451-L568 HydrophobicContact CG2-CG 4.39Å; Q566-L568 HydrophobicContact CG-CD2 3.76Å; L568-W604 HydrophobicContact CB-CD2 4.4Å; L568-W604 HydrophobicContact CB-CE3 4.11Å; L568-W604 HydrophobicContact CB-CH2 4.2Å; L568-W604 HydrophobicContact CB-CZ2 4.45Å; L568-W604 HydrophobicContact CB-CZ3 4Å; L568-W604 HydrophobicContact CD1-CB 4.47Å; L568-W604 HydrophobicContact CD1-CD2 4.07Å; L568-W604 HydrophobicContact CD1-CE3 4.32Å; L568-W604 HydrophobicContact CD1-CG 4.12Å; L568-W609 HydrophobicContact CD1-CE3 3.8Å; L568-W609 HydrophobicContact CD1-CZ3 4.1Å; L568-W609 HydrophobicContact CD2-CB 3.67Å; L568-W609 HydrophobicContact CD2-CD2 4.16Å; L568-W609 HydrophobicContact CD2-CE3 3.77Å; L568-W609 HydrophobicContact CD2-CG 4.16Å; L568-W609 HydrophobicContact CG-CE3 4.38Å
569Y96.2Very high95.3Very high155 Ų15536.4 Ų36.461%0.60819%0.193SC*.EExtended strand (participates in β ladder)trans-113.2130.2179-60.6-89.2000109.3V448 K567 W604V448-Y569 HydrophobicContact CB-CE1 4.43Å; V448-Y569 HydrophobicContact CG1-CD1 4.37Å; V448-Y569 HydrophobicContact CG1-CE1 4.04Å; V448-Y569 HydrophobicContact CG2-CD1 3.74Å; V448-Y569 HydrophobicContact CG2-CE1 3.47Å; V448-Y569 VanDerWaalsContact CG2-CE1 3.47Å; K567-Y569 HydrophobicContact CB-CD2 4.41Å; K567-Y569 HydrophobicContact CB-CE2 3.65Å; K567-Y569 WeakPolarHBondContact CD-OH 3.27Å; Y569-W604 WeakPolarHBondContact O-CH2 3.48Å
570G93.4Very high95.6Very high47 Ų4736.3 Ų36.349%0.48519%0.194SC..  trans179.5-32.3175.800000114.3
571H95.7Very high95.6Very high22 Ų2235.9 Ų35.910%0.10219%0.192CC..  trans-77.6146.1175.1-74.3-73.5000112M575 S589 C591H571-M575 HydrophobicContact CB-SD 3.95Å; H571-M575 WeakPolarHBondContact CD2-CE 3.32Å; H571-S589 PolarHBondContact CE1-O 2.84Å; H571-S589 PolarHBondContact NE2-O 3.09Å; H571-S589 PolarHBondContact NE2-OG 2.81Å; H571-C591 HydrophobicContact CB-CB 3.92Å; H571-C591 PolarHBondContact ND1-SG 3.04Å
572G92.2Very high95.3Very high41 Ų4138.7 Ų38.742%0.42321%0.211SC..SBendtrans-88-14.6178.700000114.8K447K447-G572 VanDerWaalsContact CD-O 3.31Å; K447-G572 WeakPolarHBondContact CD-O 3.42Å; K447-G572 WeakPolarHBondContact CE-O 3.39Å; K447-G572 PolarHBondContact NZ-O 3.11Å
573F96.5Very high95Very high73 Ų7341.6 Ų41.632%0.3224%0.235SC..SBendtrans-134.7173.9-172.8-68.3-85.6000111.1C591 K592 H598F573-C591 HydrophobicContact CB-CB 4.23Å; F573-C591 WeakPolarHBondContact O-CB 3.47Å; F573-K592 VanDerWaalsContact CB-O 3.32Å; F573-K592 WeakPolarHBondContact CB-O 3.25Å; F573-H598 HydrophobicContact CD2-CB 4.08Å; F573-H598 AromaticContact CD2-CG 3.81Å; F573-H598 HydrophobicContact CE2-CB 4.2Å; F573-H598 AromaticContact CE2-CD2 3.27Å; F573-H598 WeakPolarHBondContact CE2-CD2 3.38Å; F573-H598 AromaticContact CE2-CE1 3.64Å; F573-H598 AromaticContact CE2-CG 3.45Å; F573-H598 VanDerWaalsContact CE2-CG 3.45Å; F573-H598 AromaticContact CE2-ND1 3.66Å; F573-H598 AromaticContact CE2-NE2 3.4Å; F573-H598 WeakPolarHBondContact CE2-NE2 3.34Å; F573-H598 AromaticContact CZ-CD2 3.93Å; F573-H598 AromaticContact CZ-NE2 3.9Å
574E97Very high94.8Very high66 Ų6645.3 Ų45.331%0.30825%0.249SC..  trans-60.9139.7-177.4-5580.7-175.400111.5E446 C591 K592E446-E574 WeakPolarHBondContact O-CA 3.28Å; E574-C591 CarbonylContact O-C 3.55Å; E574-C591 VanDerWaalsContact O-CA 3.23Å; E574-C591 WeakPolarHBondContact O-CA 3.45Å; E574-C591 WeakPolarHBondContact O-CB 3.42Å; E574-K592 HydrophobicContact CB-CD 4.12Å; E574-K592 PolarHBondContact O-N 3.07Å
575M97.5Very high94.6Very high0 Ų046.4 Ų46.40%026%0.258CS..EExtended strand (participates in β ladder)trans-63.7147.7-179.5-59.2-49.2-49.900111.7A444 E446 L449 H571 A590A444-M575 PolarHBondContact O-N 2.65Å; E446-M575 WeakPolarHBondContact O-CG 3.43Å; E446-M575 PolarHBondContact O-N 2.56Å; L449-M575 HydrophobicContact CD1-CE 4.06Å; L449-M575 HydrophobicContact CD2-CB 4.42Å; L449-M575 HydrophobicContact CD2-CE 3.77Å; L449-M575 HydrophobicContact CD2-CG 3.74Å; L449-M575 HydrophobicContact CD2-SD 4.1Å; L449-M575 HydrophobicContact CG-CE 3.94Å; L449-M575 HydrophobicContact CG-CG 4.19Å; L449-M575 HydrophobicContact CG-SD 4.03Å; H571-M575 HydrophobicContact CB-SD 3.95Å; H571-M575 WeakPolarHBondContact CD2-CE 3.32Å; M575-A590 WeakPolarHBondContact CE-O 3.35Å
576F97.5Very high94.7Very high54 Ų5443.4 Ų43.424%0.23724%0.24CC..EExtended strand (participates in β ladder)trans-127.6-46.1-179.6-164.9-86.6000113.6A590 K592 T621 I622 T623F576-A590 PolarHBondContact N-O 3.26Å; F576-K592 HydrophobicContact CB-CG 4.36Å; F576-K592 HydrophobicContact CD2-CG 3.82Å; F576-T621 HydrophobicContact CB-CG2 3.98Å; F576-T621 HydrophobicContact CD1-CG2 3.73Å; F576-T621 HydrophobicContact CD2-CG2 3.77Å; F576-T621 HydrophobicContact CE1-CG2 4.2Å; F576-T621 HydrophobicContact CE2-CG2 4.18Å; F576-T621 HydrophobicContact CG-CG2 3.5Å; F576-T621 VanDerWaalsContact CG-CG2 3.5Å; F576-T621 HydrophobicContact CZ-CG2 4.39Å; F576-I622 WeakPolarHBondContact CD1-O 3.42Å; F576-T623 HydrophobicContact CE1-CG2 4.36Å
577C97.1Very high94.8Very high2 Ų239.4 Ų39.41%0.01422%0.221CC..EExtended strand (participates in β ladder)trans-148.8152.1179.366.70000113.1A590 I622C577-A590 PolarHBondContact N-O 2.93Å; C577-A590 PolarHBondContact O-N 3.17Å; C577-I622 PolarHBondContact SG-O 3.16Å
578L98Very high94.9Very high1 Ų136.3 Ų36.31%0.00521%0.207CC..EExtended strand (participates in β ladder)trans-131154.6179.1-69.7171.1000110.9C431 T433 V441 L449 V587 A588 S589C431-L578 HydrophobicContact CB-CB 4.49Å; C431-L578 HydrophobicContact CB-CD1 4.44Å; C431-L578 HydrophobicContact CB-CG 4.31Å; T433-L578 HydrophobicContact CG2-CB 3.93Å; V441-L578 HydrophobicContact CB-CD1 4.49Å; V441-L578 HydrophobicContact CG1-CD1 4.19Å; L449-L578 HydrophobicContact CD1-CD2 3.98Å; L449-L578 HydrophobicContact CD2-CD1 3.85Å; L449-L578 HydrophobicContact CD2-CD2 3.71Å; L449-L578 HydrophobicContact CD2-CG 4.19Å; L578-V587 HydrophobicContact CD2-CG1 4.14Å; L578-A588 WeakPolarHBondContact CA-O 3.44Å; L578-S589 VanDerWaalsContact CD2-CB 3.47Å
579A97.6Very high95Very high8 Ų836 Ų367%0.06621%0.206CC..EExtended strand (participates in β ladder)trans-150.6149.3166.500000110V587 A588 M625 F627A579-V587 CarbonylContact O-C 3.54Å; A579-V587 WeakPolarHBondContact O-CA 3.3Å; A579-A588 PolarHBondContact N-O 2.95Å; A579-A588 PolarHBondContact O-N 3.41Å; A579-M625 HydrophobicContact CB-CB 3.96Å; A579-F627 HydrophobicContact CB-CD2 4.02Å; A579-F627 HydrophobicContact CB-CE2 4.15Å
580S96.1Very high95.1Very high21 Ų2128.7 Ų28.715%0.14718%0.178CC..EExtended strand (participates in β ladder)trans-118.9148.1172.3-178.70000109.9T433 M434 V586 F627T433-S580 WeakPolarHBondContact OG1-CB 3.4Å; T433-S580 PolarHBondContact OG1-N 2.91Å; M434-S580 WeakPolarHBondContact O-CB 3.45Å; S580-V586 WeakPolarHBondContact CA-O 3.2Å; S580-F627 WeakPolarHBondContact O-CD2 3.28Å
581D94Very high95.3Very high2 Ų226.6 Ų26.61%0.01116%0.156CC..  trans-72160171.274.7-31.8000111.7A583 R584 T585 V586 F627 R648D581-A583 PolarHBondContact O-N 2.88Å; D581-R584 WeakPolarHBondContact O-CA 3.14Å; D581-R584 PolarHBondContact O-N 3.17Å; D581-R584 VanDerWaalsContact OD1-CA 3.26Å; D581-R584 WeakPolarHBondContact OD1-CA 3.31Å; D581-R584 PolarHBondContact OD1-N 3.1Å; D581-T585 PolarHBondContact OD1-N 2.89Å; D581-T585 PolarHBondContact OD2-OG1 2.86Å; D581-V586 PolarHBondContact N-O 2.88Å; D581-V586 VanDerWaalsContact N-O 3.08Å; D581-V586 PolarHBondContact OD1-N 3.46Å; D581-F627 HydrophobicContact CB-CB 4.43Å; D581-F627 HydrophobicContact CB-CD1 3.94Å; D581-F627 HydrophobicContact CB-CD2 4.24Å; D581-F627 HydrophobicContact CB-CE1 4.21Å; D581-F627 HydrophobicContact CB-CE2 4.48Å; D581-F627 HydrophobicContact CB-CG 3.95Å; D581-F627 HydrophobicContact CB-CZ 4.47Å; D581-R648 IonicContact OD2-NH1 2.62Å; D581-R648 PolarHBondContact OD2-NH1 3.15Å; D581-R648 VanDerWaalsContact OD2-NH1 3.17Å
582C88.1Confident95.4Very high64 Ų6428.8 Ų28.843%0.43217%0.165SC..THydrogen-bonded Turntrans-61.2-32.4-179.362.60000113R584 P629C582-R584 PolarHBondContact O-N 3.04Å; C582-P629 VanDerWaalsContact CB-O 3.32Å; C582-P629 WeakPolarHBondContact CB-O 3.36Å; C582-P629 PolarHBondContact SG-O 2.79Å
583A87.9Confident95.6Very high62 Ų6227.1 Ų27.151%0.51215%0.147SC..THydrogen-bonded Turntrans-78.4-9.817600000112.8D581 T585D581-A583 PolarHBondContact O-N 2.88Å; A583-T585 HydrophobicContact CB-CG2 4.02Å; A583-T585 PolarHBondContact O-N 3.19Å
584R90.1Very high95.6Very high81 Ų8128 Ų2831%0.30616%0.162SC..SBendtrans60.931.5177.2-42.5172.7-169.7-66.8-13.6113V435 D581 C582 T606V435-R584 VanDerWaalsContact O-CB 3.3Å; V435-R584 WeakPolarHBondContact O-CB 3.03Å; D581-R584 WeakPolarHBondContact O-CA 3.14Å; D581-R584 PolarHBondContact O-N 3.17Å; D581-R584 VanDerWaalsContact OD1-CA 3.26Å; D581-R584 WeakPolarHBondContact OD1-CA 3.31Å; D581-R584 PolarHBondContact OD1-N 3.1Å; C582-R584 PolarHBondContact O-N 3.04Å; R584-T606 WeakPolarHBondContact O-CB 3.23Å; R584-T606 WeakPolarHBondContact O-CG2 3.32Å; R584-T606 PolarHBondContact O-OG1 3.13Å
585T91.5Very high95.5Very high55 Ų5530.4 Ų30.434%0.33717%0.171SC..SBendtrans-97.8-24.4179.863.30000112.2D581 A583 T606 R648D581-T585 PolarHBondContact OD1-N 2.89Å; D581-T585 PolarHBondContact OD2-OG1 2.86Å; A583-T585 HydrophobicContact CB-CG2 4.02Å; A583-T585 PolarHBondContact O-N 3.19Å; T585-T606 VanDerWaalsContact CA-OG1 3.28Å; T585-T606 WeakPolarHBondContact CA-OG1 3.37Å; T585-T606 PolarHBondContact O-N 3.46Å; T585-T606 PolarHBondContact O-OG1 3.44Å; T585-R648 PolarHBondContact OG1-NH2 2.82Å
586V94.3Very high95.3Very high3 Ų333 Ų332%0.01819%0.193CC..EExtended strand (participates in β ladder)trans-134.6133.7-174.2-177.40000111S580 D581 L603 W604 L612 F627S580-V586 WeakPolarHBondContact CA-O 3.2Å; D581-V586 PolarHBondContact N-O 2.88Å; D581-V586 VanDerWaalsContact N-O 3.08Å; D581-V586 PolarHBondContact OD1-N 3.46Å; V586-L603 HydrophobicContact CG1-CB 4.19Å; V586-L603 HydrophobicContact CG1-CD2 4.23Å; V586-W604 CarbonylContact C-O 3.53Å; V586-W604 VanDerWaalsContact CA-O 3.31Å; V586-W604 WeakPolarHBondContact CA-O 3.46Å; V586-L612 HydrophobicContact CG1-CD1 4.31Å; V586-L612 HydrophobicContact CG2-CD1 4Å; V586-F627 HydrophobicContact CG1-CZ 4.26Å
587V97.2Very high95.1Very high0 Ų036.4 Ų36.40%021%0.21CC..EExtended strand (participates in β ladder)trans-110.3129.7169.71750000109.5T433 V435 V441 L578 A579 L603 W604 T606 W609T433-V587 HydrophobicContact CG2-CG1 4.19Å; V435-V587 HydrophobicContact CG1-CG2 3.37Å; V441-V587 HydrophobicContact CG2-CG2 4.29Å; L578-V587 HydrophobicContact CD2-CG1 4.14Å; A579-V587 CarbonylContact O-C 3.54Å; A579-V587 WeakPolarHBondContact O-CA 3.3Å; V587-L603 CarbonylContact O-C 3.52Å; V587-L603 WeakPolarHBondContact O-CA 3.43Å; V587-W604 HydrophobicContact CB-CB 4.38Å; V587-W604 PolarHBondContact N-O 2.9Å; V587-W604 PolarHBondContact O-N 3.14Å; V587-T606 HydrophobicContact CG2-CG2 3.76Å; V587-W609 HydrophobicContact CG2-CZ3 4.45Å
588A98.1Very high95Very high0 Ų038.9 Ų38.90%022%0.221CC..EExtended strand (participates in β ladder)trans-99.1139.9169.400000110.1L578 A579 I601 L603 M625 F627 L634L578-A588 WeakPolarHBondContact CA-O 3.44Å; A579-A588 PolarHBondContact N-O 2.95Å; A579-A588 PolarHBondContact O-N 3.41Å; A588-I601 HydrophobicContact CB-CG2 3.95Å; A588-L603 HydrophobicContact CB-CD2 3.66Å; A588-M625 HydrophobicContact CB-CE 3.96Å; A588-M625 HydrophobicContact CB-SD 4.09Å; A588-M625 WeakPolarHBondContact O-CE 3.46Å; A588-F627 HydrophobicContact CB-CE2 3.8Å; A588-F627 HydrophobicContact CB-CZ 3.92Å; A588-L634 HydrophobicContact CB-CD1 4.29Å; A588-L634 HydrophobicContact CB-CD2 3.98Å
589S98.3Very high94.9Very high0 Ų039 Ų390%022%0.222CC..EExtended strand (participates in β ladder)trans-141.4145.9-177.665.70000112.8H571 L578 I601 L602 W604H571-S589 PolarHBondContact CE1-O 2.84Å; H571-S589 PolarHBondContact NE2-O 3.09Å; H571-S589 PolarHBondContact NE2-OG 2.81Å; L578-S589 VanDerWaalsContact CD2-CB 3.47Å; S589-I601 WeakPolarHBondContact O-CA 3.41Å; S589-L602 PolarHBondContact N-O 3.11Å; S589-L602 PolarHBondContact O-N 3.48Å; S589-L602 PolarHBondContact OG-O 3.38Å; S589-L602 VanDerWaalsContact OG-O 3.08Å; S589-W604 PolarHBondContact OG-NE1 2.89Å
590A98.3Very high94.9Very high1 Ų139.4 Ų39.41%0.00822%0.224CC..EExtended strand (participates in β ladder)trans-140.6149.2174.200000111.5M575 F576 C577 I622 M625M575-A590 WeakPolarHBondContact CE-O 3.35Å; F576-A590 PolarHBondContact N-O 3.26Å; C577-A590 PolarHBondContact N-O 2.93Å; C577-A590 PolarHBondContact O-N 3.17Å; A590-I622 HydrophobicContact CB-CB 3.9Å; A590-I622 HydrophobicContact CB-CD1 3.93Å; A590-I622 HydrophobicContact CB-CG2 4.32Å; A590-M625 HydrophobicContact CB-CE 4.31Å
591C97.6Very high95Very high3 Ų338.5 Ų38.52%0.0222%0.218CC..EExtended strand (participates in β ladder)trans-109.4171.6178.464.10000112.3H571 F573 E574 A593 H598H571-C591 HydrophobicContact CB-CB 3.92Å; H571-C591 PolarHBondContact ND1-SG 3.04Å; F573-C591 HydrophobicContact CB-CB 4.23Å; F573-C591 WeakPolarHBondContact O-CB 3.47Å; E574-C591 CarbonylContact O-C 3.55Å; E574-C591 VanDerWaalsContact O-CA 3.23Å; E574-C591 WeakPolarHBondContact O-CA 3.45Å; E574-C591 WeakPolarHBondContact O-CB 3.42Å; C591-A593 PolarHBondContact O-N 3.18Å; C591-H598 PolarHBondContact SG-O 2.84Å
592K97.5Very high95.1Very high67 Ų6738.9 Ų38.929%0.29122%0.22SC..  trans-61.4127.8171.4-68.4-179.7-167.4167.50109.4D445 F573 E574 F576D445-K592 WeakPolarHBondContact OD1-CE 3.4Å; D445-K592 IonicContact OD1-NZ 3.56Å; D445-K592 PolarHBondContact OD1-NZ 2.89Å; D445-K592 IonicContact OD2-NZ 2.96Å; F573-K592 VanDerWaalsContact CB-O 3.32Å; F573-K592 WeakPolarHBondContact CB-O 3.25Å; E574-K592 HydrophobicContact CB-CD 4.12Å; E574-K592 PolarHBondContact O-N 3.07Å; F576-K592 HydrophobicContact CB-CG 4.36Å; F576-K592 HydrophobicContact CD2-CG 3.82Å
593A97.2Very high95.6Very high6 Ų635.9 Ų35.95%0.0520%0.2CC..  trans-138.9131.9-177.500000112.1C591 H598 A599 T621C591-A593 PolarHBondContact O-N 3.18Å; A593-H598 HydrophobicContact CB-CB 3.92Å; A593-A599 HydrophobicContact CB-CB 3.8Å; A593-T621 PolarHBondContact N-OG1 3.26Å; A593-T621 PolarHBondContact O-N 2.88Å; A593-T621 PolarHBondContact O-OG1 2.75Å; A593-T621 VanDerWaalsContact O-OG1 3.07Å
594S96.1Very high96Very high91 Ų9133.2 Ų33.264%0.63618%0.176SC*.SBendtrans-106.2-2.4170.758.30000113
595K95.3Very high96.2Very high117 Ų11730.1 Ų30.151%0.50917%0.167SC..SBendtrans-145.1154.7-178.3-61.5178-177.1176.60110.7E597 H598 A599 S619K595-E597 VanDerWaalsContact C-N 3.28Å; K595-E597 HydrophobicContact CB-CG 3.94Å; K595-E597 HydrophobicContact CD-CG 4.35Å; K595-E597 WeakPolarHBondContact CD-OE1 3.24Å; K595-E597 IonicContact NZ-OE1 3.14Å; K595-E597 PolarHBondContact NZ-OE1 3.1Å; K595-E597 PolarHBondContact O-N 3.41Å; K595-H598 PolarHBondContact O-N 3.31Å; K595-H598 VanDerWaalsContact O-N 3.12Å; K595-A599 PolarHBondContact O-N 3.5Å; K595-S619 CarbonylContact C-O 3.56Å; K595-S619 WeakPolarHBondContact CA-O 3.2Å
596A94.5Very high96.3Very high56 Ų5628.7 Ų28.746%0.46316%0.158SC..G310 helixtrans-60.2-34.1-178.700000113.9H598 A599 S619A596-H598 PolarHBondContact O-N 3.28Å; A596-H598 VanDerWaalsContact O-N 3.13Å; A596-A599 PolarHBondContact O-N 3.31Å; A596-S619 PolarHBondContact N-O 3.48Å; A596-S619 VanDerWaalsContact N-O 3.17Å
597E93.3Very high96.2Very high124 Ų12433 Ų3358%0.57919%0.194SC*.G310 helixtrans-59.7-23177.560-176.2171.200113.8K595K595-E597 VanDerWaalsContact C-N 3.28Å; K595-E597 HydrophobicContact CB-CG 3.94Å; K595-E597 HydrophobicContact CD-CG 4.35Å; K595-E597 WeakPolarHBondContact CD-OE1 3.24Å; K595-E597 IonicContact NZ-OE1 3.14Å; K595-E597 PolarHBondContact NZ-OE1 3.1Å; K595-E597 PolarHBondContact O-N 3.41Å
598H94.4Very high96Very high55 Ų5535.4 Ų35.426%0.25521%0.211SC..G310 helixtrans-108.6-9.4179.9-55.3-42.6000113.2F573 C591 A593 K595 A596 S600F573-H598 HydrophobicContact CD2-CB 4.08Å; F573-H598 AromaticContact CD2-CG 3.81Å; F573-H598 HydrophobicContact CE2-CB 4.2Å; F573-H598 AromaticContact CE2-CD2 3.27Å; F573-H598 WeakPolarHBondContact CE2-CD2 3.38Å; F573-H598 AromaticContact CE2-CE1 3.64Å; F573-H598 AromaticContact CE2-CG 3.45Å; F573-H598 VanDerWaalsContact CE2-CG 3.45Å; F573-H598 AromaticContact CE2-ND1 3.66Å; F573-H598 AromaticContact CE2-NE2 3.4Å; F573-H598 WeakPolarHBondContact CE2-NE2 3.34Å; F573-H598 AromaticContact CZ-CD2 3.93Å; F573-H598 AromaticContact CZ-NE2 3.9Å; C591-H598 PolarHBondContact SG-O 2.84Å; A593-H598 HydrophobicContact CB-CB 3.92Å; K595-H598 PolarHBondContact O-N 3.31Å; K595-H598 VanDerWaalsContact O-N 3.12Å; A596-H598 PolarHBondContact O-N 3.28Å; A596-H598 VanDerWaalsContact O-N 3.13Å; H598-S600 PolarHBondContact O-N 3.05Å; H598-S600 VanDerWaalsContact O-N 3.17Å
599A96.1Very high95.8Very high3 Ų337.1 Ų37.13%0.02522%0.218CC..  trans-87.732.8-177.500000112.9A593 K595 A596 H618 L620 I622A593-A599 HydrophobicContact CB-CB 3.8Å; K595-A599 PolarHBondContact O-N 3.5Å; A596-A599 PolarHBondContact O-N 3.31Å; A599-H618 HydrophobicContact CB-CB 4.27Å; A599-H618 WeakPolarHBondContact CB-O 3.39Å; A599-L620 WeakPolarHBondContact CB-O 3.42Å; A599-I622 WeakPolarHBondContact O-CD1 3.43Å
600S96.4Very high95.6Very high16 Ų1644 Ų4411%0.11225%0.247CC..EExtended strand (participates in β ladder)trans-89.7145.7179.1-60.90000111.3H598 L615 S616H598-S600 PolarHBondContact O-N 3.05Å; H598-S600 VanDerWaalsContact O-N 3.17Å; S600-L615 CarbonylContact C-O 3.48Å; S600-L615 WeakPolarHBondContact CA-O 3.47Å; S600-S616 PolarHBondContact OG-OG 3.43Å
601I98Very high95.5Very high2 Ų248.3 Ų48.31%0.0127%0.267CS..EExtended strand (participates in β ladder)trans-88.9125.7170.2-55.8165.1000107.8A588 S589 L603 S614 L615 I622 M625 L634 A636A588-I601 HydrophobicContact CB-CG2 3.95Å; S589-I601 WeakPolarHBondContact O-CA 3.41Å; I601-L603 HydrophobicContact CG2-CD2 4.16Å; I601-S614 CarbonylContact O-C 3.6Å; I601-S614 WeakPolarHBondContact O-CA 3.43Å; I601-L615 HydrophobicContact CB-CB 4.11Å; I601-L615 HydrophobicContact CB-CD1 4.41Å; I601-L615 HydrophobicContact CB-CG 4.5Å; I601-L615 HydrophobicContact CG2-CD1 4.48Å; I601-L615 PolarHBondContact N-O 2.95Å; I601-L615 PolarHBondContact O-N 3.4Å; I601-I622 HydrophobicContact CD1-CD1 4.14Å; I601-I622 HydrophobicContact CG1-CD1 3.42Å; I601-I622 VanDerWaalsContact CG1-CD1 3.42Å; I601-M625 HydrophobicContact CB-SD 4.39Å; I601-M625 HydrophobicContact CD1-SD 3.95Å; I601-M625 HydrophobicContact CG1-SD 3.84Å; I601-M625 HydrophobicContact CG2-SD 3.68Å; I601-L634 HydrophobicContact CG2-CD2 4.4Å; I601-A636 HydrophobicContact CD1-CB 3.67Å
602L97.7Very high95.3Very high11 Ų1149.6 Ų49.66%0.05827%0.274CS..EExtended strand (participates in β ladder)trans-99128.4170.5-57.2-176.4000109.6S589 W604S589-L602 PolarHBondContact N-O 3.11Å; S589-L602 PolarHBondContact O-N 3.48Å; S589-L602 PolarHBondContact OG-O 3.38Å; S589-L602 VanDerWaalsContact OG-O 3.08Å; L602-W604 HydrophobicContact CB-CZ2 3.92Å; L602-W604 HydrophobicContact CD1-CH2 4.3Å; L602-W604 HydrophobicContact CD1-CZ2 3.75Å
603L97.3Very high95.2Very high0 Ų048 Ų480%027%0.267CS..EExtended strand (participates in β ladder)trans-96.8135.2173.2-60.2-173000110.2V586 V587 A588 I601 Q611 L612 Q613 L615 L634 F659V586-L603 HydrophobicContact CG1-CB 4.19Å; V586-L603 HydrophobicContact CG1-CD2 4.23Å; V587-L603 CarbonylContact O-C 3.52Å; V587-L603 WeakPolarHBondContact O-CA 3.43Å; A588-L603 HydrophobicContact CB-CD2 3.66Å; I601-L603 HydrophobicContact CG2-CD2 4.16Å; L603-Q611 CarbonylContact O-C 3.56Å; L603-Q611 WeakPolarHBondContact O-CA 3.39Å; L603-L612 HydrophobicContact CB-CB 4.2Å; L603-L612 PolarHBondContact O-N 3.37Å; L603-Q613 HydrophobicContact CB-CB 4.43Å; L603-Q613 HydrophobicContact CD1-CB 4.23Å; L603-Q613 PolarHBondContact N-O 2.92Å; L603-L615 HydrophobicContact CD1-CD1 4.12Å; L603-L615 HydrophobicContact CD1-CG 4.47Å; L603-L615 HydrophobicContact CD2-CD1 4.38Å; L603-L615 HydrophobicContact CG-CD1 4.25Å; L603-L615 HydrophobicContact CG-CG 4.47Å; L603-L634 HydrophobicContact CD2-CD2 3.99Å; L603-F659 HydrophobicContact CD1-CB 4.19Å; L603-F659 HydrophobicContact CD1-CD2 3.36Å; L603-F659 HydrophobicContact CD1-CE2 3.96Å; L603-F659 HydrophobicContact CD1-CG 3.96Å
604W96.8Very high95.1Very high7 Ų750.3 Ų50.33%0.02728%0.283CS..EExtended strand (participates in β ladder)trans-125.5139-178.1-49.489.7000110.7L568 Y569 V586 V587 S589 L602 K610 Q611L568-W604 HydrophobicContact CB-CD2 4.4Å; L568-W604 HydrophobicContact CB-CE3 4.11Å; L568-W604 HydrophobicContact CB-CH2 4.2Å; L568-W604 HydrophobicContact CB-CZ2 4.45Å; L568-W604 HydrophobicContact CB-CZ3 4Å; L568-W604 HydrophobicContact CD1-CB 4.47Å; L568-W604 HydrophobicContact CD1-CD2 4.07Å; L568-W604 HydrophobicContact CD1-CE3 4.32Å; L568-W604 HydrophobicContact CD1-CG 4.12Å; Y569-W604 WeakPolarHBondContact O-CH2 3.48Å; V586-W604 CarbonylContact C-O 3.53Å; V586-W604 VanDerWaalsContact CA-O 3.31Å; V586-W604 WeakPolarHBondContact CA-O 3.46Å; V587-W604 HydrophobicContact CB-CB 4.38Å; V587-W604 PolarHBondContact N-O 2.9Å; V587-W604 PolarHBondContact O-N 3.14Å; S589-W604 PolarHBondContact OG-NE1 2.89Å; L602-W604 HydrophobicContact CB-CZ2 3.92Å; L602-W604 HydrophobicContact CD1-CH2 4.3Å; L602-W604 HydrophobicContact CD1-CZ2 3.75Å; W604-K610 WeakPolarHBondContact CA-O 3.38Å; W604-Q611 HydrophobicContact CE3-CB 3.94Å; W604-Q611 HydrophobicContact CH2-CB 4.34Å; W604-Q611 HydrophobicContact CZ3-CB 3.77Å; W604-Q611 HydrophobicContact CZ3-CG 4.44Å
605S94.6Very high95.1Very high16 Ų1646.1 Ų46.111%0.11225%0.254CS..EExtended strand (participates in β ladder)trans-75.4132.9168.91760000110.1A607 S608 W609 K610S605-A607 VanDerWaalsContact C-N 3.32Å; S605-A607 PolarHBondContact OG-N 2.88Å; S605-S608 WeakPolarHBondContact CB-OG 3.36Å; S605-S608 PolarHBondContact OG-N 3.45Å; S605-S608 PolarHBondContact OG-OG 3.01Å; S605-W609 WeakPolarHBondContact O-CA 3.47Å; S605-W609 PolarHBondContact O-N 2.84Å; S605-K610 PolarHBondContact N-O 3.19Å
606T93.3Very high95.1Very high24 Ų2444.3 Ų44.315%0.14726%0.256CS..THydrogen-bonded Turntrans-78.8-18.4173.358.10000112.9V435 R584 T585 V587 W609V435-T606 HydrophobicContact CB-CG2 4.19Å; V435-T606 HydrophobicContact CG1-CG2 4.08Å; R584-T606 WeakPolarHBondContact O-CB 3.23Å; R584-T606 WeakPolarHBondContact O-CG2 3.32Å; R584-T606 PolarHBondContact O-OG1 3.13Å; T585-T606 VanDerWaalsContact CA-OG1 3.28Å; T585-T606 WeakPolarHBondContact CA-OG1 3.37Å; T585-T606 PolarHBondContact O-N 3.46Å; T585-T606 PolarHBondContact O-OG1 3.44Å; V587-T606 HydrophobicContact CG2-CG2 3.76Å; T606-W609 HydrophobicContact CG2-CH2 4.05Å; T606-W609 HydrophobicContact CG2-CZ3 4.32Å; T606-W609 PolarHBondContact O-NE1 2.88Å
607A91.6Very high95.1Very high94 Ų9443.8 Ų43.878%0.77725%0.249SC*.THydrogen-bonded Turntrans-80-44.6178.200000111.8S605S605-A607 VanDerWaalsContact C-N 3.32Å; S605-A607 PolarHBondContact OG-N 2.88Å
608S93.3Very high95.2Very high51 Ų5138.2 Ų38.236%0.35722%0.222SC..THydrogen-bonded Turntrans-106.6-13.3-176.970.30000114.1S605 K610S605-S608 WeakPolarHBondContact CB-OG 3.36Å; S605-S608 PolarHBondContact OG-N 3.45Å; S605-S608 PolarHBondContact OG-OG 3.01Å; S608-K610 PolarHBondContact O-N 3.04Å; S608-K610 VanDerWaalsContact O-N 3.14Å; S608-K610 PolarHBondContact OG-N 3.29Å
609W95.2Very high95.3Very high36 Ų3637.7 Ų37.714%0.13623%0.225CC..  trans56.621.1-172.4-64.4112.3000114.6V435 V441 V451 Q566 L568 V587 S605 T606V435-W609 HydrophobicContact CG1-CH2 4.49Å; V435-W609 HydrophobicContact CG2-CH2 4.13Å; V441-W609 HydrophobicContact CG2-CH2 3.62Å; V441-W609 HydrophobicContact CG2-CZ3 3.75Å; V451-W609 HydrophobicContact CB-CH2 4.44Å; V451-W609 HydrophobicContact CB-CZ2 4.3Å; V451-W609 HydrophobicContact CG1-CH2 3.73Å; V451-W609 HydrophobicContact CG1-CZ2 3.42Å; V451-W609 VanDerWaalsContact CG1-CZ2 3.42Å; V451-W609 HydrophobicContact CG2-CD2 4.03Å; V451-W609 HydrophobicContact CG2-CE3 3.88Å; V451-W609 HydrophobicContact CG2-CH2 3.79Å; V451-W609 HydrophobicContact CG2-CZ2 3.96Å; V451-W609 HydrophobicContact CG2-CZ3 3.75Å; Q566-W609 HydrophobicContact CB-CG 4.32Å; Q566-W609 HydrophobicContact CG-CB 3.76Å; Q566-W609 HydrophobicContact CG-CD2 4.46Å; Q566-W609 HydrophobicContact CG-CG 3.78Å; L568-W609 HydrophobicContact CD1-CE3 3.8Å; L568-W609 HydrophobicContact CD1-CZ3 4.1Å; L568-W609 HydrophobicContact CD2-CB 3.67Å; L568-W609 HydrophobicContact CD2-CD2 4.16Å; L568-W609 HydrophobicContact CD2-CE3 3.77Å; L568-W609 HydrophobicContact CD2-CG 4.16Å; L568-W609 HydrophobicContact CG-CE3 4.38Å; V587-W609 HydrophobicContact CG2-CZ3 4.45Å; S605-W609 WeakPolarHBondContact O-CA 3.47Å; S605-W609 PolarHBondContact O-N 2.84Å; T606-W609 HydrophobicContact CG2-CH2 4.05Å; T606-W609 HydrophobicContact CG2-CZ3 4.32Å; T606-W609 PolarHBondContact O-NE1 2.88Å
610K94.4Very high95.4Very high144 Ų14440.2 Ų40.263%0.62624%0.238SC*.  trans-90.2149.2174.1-65.4-179.4179.9177.50111W604 S605 S608 L612W604-K610 WeakPolarHBondContact CA-O 3.38Å; S605-K610 PolarHBondContact N-O 3.19Å; S608-K610 PolarHBondContact O-N 3.04Å; S608-K610 VanDerWaalsContact O-N 3.14Å; S608-K610 PolarHBondContact OG-N 3.29Å; K610-L612 PolarHBondContact O-N 2.72Å
611Q95.1Very high95.5Very high91 Ų9139.6 Ų39.643%0.42523%0.234SC..EExtended strand (participates in β ladder)trans-68.3123.2171.6-171.5-174.5-60.800109.5L603 W604L603-Q611 CarbonylContact O-C 3.56Å; L603-Q611 WeakPolarHBondContact O-CA 3.39Å; W604-Q611 HydrophobicContact CE3-CB 3.94Å; W604-Q611 HydrophobicContact CH2-CB 4.34Å; W604-Q611 HydrophobicContact CZ3-CB 3.77Å; W604-Q611 HydrophobicContact CZ3-CG 4.44Å
612L93.5Very high95.5Very high31 Ų3139.6 Ų39.616%0.16223%0.233CC..EExtended strand (participates in β ladder)trans-85.8-50.1178.9-63.5177.4000111.3V586 L603 K610 E656V586-L612 HydrophobicContact CG1-CD1 4.31Å; V586-L612 HydrophobicContact CG2-CD1 4Å; L603-L612 HydrophobicContact CB-CB 4.2Å; L603-L612 PolarHBondContact O-N 3.37Å; K610-L612 PolarHBondContact O-N 2.72Å; L612-E656 HydrophobicContact CD2-CB 3.9Å; L612-E656 HydrophobicContact CD2-CG 4.13Å; L612-E656 WeakPolarHBondContact CD2-OE2 3.49Å
613Q94.6Very high95.5Very high32 Ų3239.4 Ų39.415%0.1523%0.233CC..EExtended strand (participates in β ladder)trans-155.9154.4-171.4-164.1179.5-1.300111.3L603 L615 M658 F659L603-Q613 HydrophobicContact CB-CB 4.43Å; L603-Q613 HydrophobicContact CD1-CB 4.23Å; L603-Q613 PolarHBondContact N-O 2.92Å; Q613-L615 HydrophobicContact CG-CD2 3.83Å; Q613-L615 VanDerWaalsContact NE2-CD2 3.28Å; Q613-M658 HydrophobicContact CG-CE 3.97Å; Q613-M658 HydrophobicContact CG-SD 4.41Å; Q613-F659 PolarHBondContact NE2-O 3.33Å; Q613-F659 PolarHBondContact OE1-O 3.15Å
614S95.4Very high95.6Very high55 Ų5539.7 Ų39.739%0.38523%0.234SC..EExtended strand (participates in β ladder)trans-112.6128166.1-177.10000109.6I601I601-S614 CarbonylContact O-C 3.6Å; I601-S614 WeakPolarHBondContact O-CA 3.43Å
615L96.6Very high95.7Very high3 Ų339.4 Ų39.42%0.01623%0.233CC..EExtended strand (participates in β ladder)trans-111.7118.3180-45.9176000109.6S600 I601 L603 Q613 L634 W646 F659S600-L615 CarbonylContact C-O 3.48Å; S600-L615 WeakPolarHBondContact CA-O 3.47Å; I601-L615 HydrophobicContact CB-CB 4.11Å; I601-L615 HydrophobicContact CB-CD1 4.41Å; I601-L615 HydrophobicContact CB-CG 4.5Å; I601-L615 HydrophobicContact CG2-CD1 4.48Å; I601-L615 PolarHBondContact N-O 2.95Å; I601-L615 PolarHBondContact O-N 3.4Å; L603-L615 HydrophobicContact CD1-CD1 4.12Å; L603-L615 HydrophobicContact CD1-CG 4.47Å; L603-L615 HydrophobicContact CD2-CD1 4.38Å; L603-L615 HydrophobicContact CG-CD1 4.25Å; L603-L615 HydrophobicContact CG-CG 4.47Å; Q613-L615 HydrophobicContact CG-CD2 3.83Å; Q613-L615 VanDerWaalsContact NE2-CD2 3.28Å; L615-L634 HydrophobicContact CD1-CD2 4.12Å; L615-W646 HydrophobicContact CB-CD2 4.21Å; L615-W646 HydrophobicContact CB-CE3 4.16Å; L615-W646 HydrophobicContact CB-CH2 3.76Å; L615-W646 HydrophobicContact CB-CZ2 3.77Å; L615-W646 HydrophobicContact CB-CZ3 3.95Å; L615-W646 HydrophobicContact CD1-CB 4.43Å; L615-W646 HydrophobicContact CD1-CD2 3.82Å; L615-W646 HydrophobicContact CD1-CE3 4.05Å; L615-W646 HydrophobicContact CD1-CG 3.98Å; L615-W646 HydrophobicContact CD2-CD2 4.47Å; L615-W646 HydrophobicContact CD2-CE3 3.86Å; L615-W646 HydrophobicContact CD2-CZ3 3.93Å; L615-W646 HydrophobicContact CG-CD2 4.41Å; L615-W646 HydrophobicContact CG-CE3 4.25Å; L615-W646 HydrophobicContact CG-CZ3 4.4Å; L615-F659 HydrophobicContact CD1-CB 4.21Å; L615-F659 HydrophobicContact CD2-CB 4.13Å
616S95.2Very high95.8Very high80 Ų8039 Ų3956%0.55923%0.23SC*.EExtended strand (participates in β ladder)trans-116.8118.4-177.6-530000110.6S600S600-S616 PolarHBondContact OG-OG 3.43Å
617C94.6Very high96Very high45 Ų4538.7 Ų38.730%0.30423%0.227SC..  trans-147.3-37.9175.51790000112.2W646 N664C617-W646 HydrophobicContact CB-CH2 4.26Å; C617-W646 HydrophobicContact CB-CZ2 3.61Å; C617-N664 PolarHBondContact SG-ND2 2.82Å
618H96.2Very high96.2Very high6 Ų634.2 Ų34.23%0.02819%0.19CC..  trans-84.8160.9-176-68-71.6000112.7A599 I622 S638 D640 T642 S644A599-H618 HydrophobicContact CB-CB 4.27Å; A599-H618 WeakPolarHBondContact CB-O 3.39Å; H618-I622 HydrophobicContact CB-CG1 4.14Å; H618-S638 VanDerWaalsContact ND1-CB 3.3Å; H618-S638 WeakPolarHBondContact ND1-CB 3.21Å; H618-D640 WeakPolarHBondContact CA-OD2 3.39Å; H618-D640 WeakPolarHBondContact CB-OD2 3.36Å; H618-D640 IonicContact CG-OD2 3.14Å; H618-D640 IonicContact ND1-OD1 3.57Å; H618-D640 PolarHBondContact ND1-OD1 3.02Å; H618-D640 IonicContact ND1-OD2 3.49Å; H618-D640 PolarHBondContact ND1-OD2 3.01Å; H618-T642 PolarHBondContact CE1-OG1 2.88Å; H618-T642 PolarHBondContact ND1-OG1 2.88Å; H618-S644 PolarHBondContact NE2-OG 2.57Å
619S95.9Very high96.2Very high45 Ų4534.5 Ų34.532%0.31519%0.191SC..SBendtrans-108.8-16.8-179.759.50000114.3K595 A596 D640K595-S619 CarbonylContact C-O 3.56Å; K595-S619 WeakPolarHBondContact CA-O 3.2Å; A596-S619 PolarHBondContact N-O 3.48Å; A596-S619 VanDerWaalsContact N-O 3.17Å; S619-D640 PolarHBondContact N-OD2 2.75Å; S619-D640 VanDerWaalsContact OG-CB 3.23Å; S619-D640 WeakPolarHBondContact OG-CB 3.26Å; S619-D640 PolarHBondContact OG-OD2 2.74Å
620L97.3Very high96Very high55 Ų5536.2 Ų36.229%0.28820%0.203SC..SBendtrans-135.6173.3179.8-61.4177.9000110.1A599 I622 S638 R639 D640A599-L620 WeakPolarHBondContact CB-O 3.42Å; L620-I622 PolarHBondContact O-N 2.92Å; L620-S638 PolarHBondContact O-OG 2.89Å; L620-R639 HydrophobicContact CB-CB 3.97Å; L620-R639 HydrophobicContact CD1-CB 4.32Å; L620-D640 HydrophobicContact CB-CB 4.14Å; L620-D640 HydrophobicContact CD1-CB 4.17Å; L620-D640 HydrophobicContact CG-CB 4.15Å
621T98.2Very high95.8Very high4 Ų429.4 Ų29.43%0.02517%0.173CC..  trans-44123.4179.2-48.40000112.4F576 A593 S638 R639F576-T621 HydrophobicContact CB-CG2 3.98Å; F576-T621 HydrophobicContact CD1-CG2 3.73Å; F576-T621 HydrophobicContact CD2-CG2 3.77Å; F576-T621 HydrophobicContact CE1-CG2 4.2Å; F576-T621 HydrophobicContact CE2-CG2 4.18Å; F576-T621 HydrophobicContact CG-CG2 3.5Å; F576-T621 VanDerWaalsContact CG-CG2 3.5Å; F576-T621 HydrophobicContact CZ-CG2 4.39Å; A593-T621 PolarHBondContact N-OG1 3.26Å; A593-T621 PolarHBondContact O-N 2.88Å; A593-T621 PolarHBondContact O-OG1 2.75Å; A593-T621 VanDerWaalsContact O-OG1 3.07Å; T621-S638 PolarHBondContact O-OG 2.94Å; T621-R639 PolarHBondContact O-N 2.69Å
622I98.6Very high95.7Very high1 Ų129 Ų291%0.00517%0.172CC..EExtended strand (participates in β ladder)trans-71.5124.1167-64.1154.2000107.3F576 C577 A590 A599 I601 H618 L620 M625 A636 V637F576-I622 WeakPolarHBondContact CD1-O 3.42Å; C577-I622 PolarHBondContact SG-O 3.16Å; A590-I622 HydrophobicContact CB-CB 3.9Å; A590-I622 HydrophobicContact CB-CD1 3.93Å; A590-I622 HydrophobicContact CB-CG2 4.32Å; A599-I622 WeakPolarHBondContact O-CD1 3.43Å; I601-I622 HydrophobicContact CD1-CD1 4.14Å; I601-I622 HydrophobicContact CG1-CD1 3.42Å; I601-I622 VanDerWaalsContact CG1-CD1 3.42Å; H618-I622 HydrophobicContact CB-CG1 4.14Å; L620-I622 PolarHBondContact O-N 2.92Å; I622-M625 HydrophobicContact CG2-CG 3.71Å; I622-M625 HydrophobicContact CG2-SD 4.23Å; I622-A636 HydrophobicContact CG2-CB 4.12Å; I622-V637 CarbonylContact C-O 3.6Å; I622-V637 WeakPolarHBondContact CA-O 3.23Å; I622-V637 WeakPolarHBondContact CG2-O 3.38Å
623T98.3Very high95.8Very high7 Ų728.5 Ų28.54%0.04317%0.169CC..EExtended strand (participates in β ladder)trans-89.7-36.2-171.648.20000112.8F576 V637 R639 I675 I676 W677F576-T623 HydrophobicContact CE1-CG2 4.36Å; T623-V637 PolarHBondContact N-O 2.6Å; T623-V637 WeakPolarHBondContact OG1-CG2 3.48Å; T623-V637 PolarHBondContact OG1-O 3.41Å; T623-R639 HydrophobicContact CG2-CG 3.64Å; T623-I675 HydrophobicContact CG2-CG2 4.15Å; T623-I676 PolarHBondContact OG1-O 3.03Å; T623-W677 HydrophobicContact CG2-CE3 3.93Å; T623-W677 HydrophobicContact CG2-CZ3 4.1Å; T623-W677 PolarHBondContact OG1-O 2.84Å
624Q98.6Very high95.9Very high7 Ų727 Ų273%0.03316%0.162CC..EExtended strand (participates in β ladder)trans-153151.4177.4-174.2162.1-39.200110.3V637 S678 C679Q624-V637 HydrophobicContact CB-CG2 3.86Å; Q624-V637 WeakPolarHBondContact O-CG2 3.36Å; Q624-V637 PolarHBondContact O-N 2.89Å; Q624-S678 PolarHBondContact NE2-OG 2.77Å; Q624-S678 VanDerWaalsContact NE2-OG 3.08Å; Q624-S678 PolarHBondContact OE1-OG 2.98Å; Q624-C679 PolarHBondContact NE2-O 2.88Å
625M98.4Very high96.1Very high0 Ų024.3 Ų24.30%014%0.143CC..EExtended strand (participates in β ladder)trans-132151.3172.2-63.4178.1-62.300109.6A579 A588 A590 I601 I622 L634 L635 A636A579-M625 HydrophobicContact CB-CB 3.96Å; A588-M625 HydrophobicContact CB-CE 3.96Å; A588-M625 HydrophobicContact CB-SD 4.09Å; A588-M625 WeakPolarHBondContact O-CE 3.46Å; A590-M625 HydrophobicContact CB-CE 4.31Å; I601-M625 HydrophobicContact CB-SD 4.39Å; I601-M625 HydrophobicContact CD1-SD 3.95Å; I601-M625 HydrophobicContact CG1-SD 3.84Å; I601-M625 HydrophobicContact CG2-SD 3.68Å; I622-M625 HydrophobicContact CG2-CG 3.71Å; I622-M625 HydrophobicContact CG2-SD 4.23Å; M625-L634 HydrophobicContact CB-CD1 4.22Å; M625-L635 CarbonylContact C-O 3.58Å; M625-L635 WeakPolarHBondContact CA-O 3.46Å; M625-A636 HydrophobicContact CG-CB 3.94Å
626A98Very high96.1Very high7 Ų724.2 Ų24.26%0.05814%0.143CC..EExtended strand (participates in β ladder)trans-149.7128.3174.200000110.2L635 W681A626-L635 PolarHBondContact N-O 3.01Å; A626-L635 WeakPolarHBondContact O-CB 3.29Å; A626-L635 PolarHBondContact O-N 3.43Å; A626-W681 PolarHBondContact O-NE1 3.07Å
627F97.3Very high96.3Very high18 Ų1820.4 Ų20.48%0.07912%0.116CC..EExtended strand (participates in β ladder)trans-74.6146.2166.9-73.7-88.1000109.7A579 S580 D581 V586 A588 L633 L634 F659 W681A579-F627 HydrophobicContact CB-CD2 4.02Å; A579-F627 HydrophobicContact CB-CE2 4.15Å; S580-F627 WeakPolarHBondContact O-CD2 3.28Å; D581-F627 HydrophobicContact CB-CB 4.43Å; D581-F627 HydrophobicContact CB-CD1 3.94Å; D581-F627 HydrophobicContact CB-CD2 4.24Å; D581-F627 HydrophobicContact CB-CE1 4.21Å; D581-F627 HydrophobicContact CB-CE2 4.48Å; D581-F627 HydrophobicContact CB-CG 3.95Å; D581-F627 HydrophobicContact CB-CZ 4.47Å; V586-F627 HydrophobicContact CG1-CZ 4.26Å; A588-F627 HydrophobicContact CB-CE2 3.8Å; A588-F627 HydrophobicContact CB-CZ 3.92Å; F627-L633 CarbonylContact C-O 3.51Å; F627-L633 WeakPolarHBondContact CA-O 3.38Å; F627-L634 HydrophobicContact CD1-CB 4.02Å; F627-L634 HydrophobicContact CD1-CD1 4.09Å; F627-L634 HydrophobicContact CD2-CD1 3.94Å; F627-L634 HydrophobicContact CE1-CB 3.9Å; F627-L634 HydrophobicContact CE1-CD1 4Å; F627-L634 HydrophobicContact CE1-CD2 4.26Å; F627-L634 HydrophobicContact CE1-CG 4.28Å; F627-L634 HydrophobicContact CE2-CD1 3.86Å; F627-L634 HydrophobicContact CG-CD1 4.07Å; F627-L634 HydrophobicContact CZ-CD1 3.89Å; F627-L634 HydrophobicContact CZ-CD2 4.14Å; F627-L634 HydrophobicContact CZ-CG 4.41Å; F627-F659 HydrophobicContact CD1-CZ 4.45Å; F627-F659 HydrophobicContact CE1-CE1 4.08Å; F627-F659 AromaticContact CE1-CZ 3.75Å; F627-F659 HydrophobicContact CE1-CZ 3.75Å; F627-W681 VanDerWaalsContact O-CD1 3.26Å
628S96.1Very high96.4Very high1 Ų118.2 Ų18.21%0.00710%0.101CC..  trans-62.3150.8168.258.20000110.2N630 G631 Q632 L633S628-N630 WeakPolarHBondContact CB-OD1 3.49Å; S628-N630 PolarHBondContact O-N 2.86Å; S628-N630 PolarHBondContact OG-OD1 3Å; S628-G631 WeakPolarHBondContact O-CA 3.42Å; S628-G631 PolarHBondContact O-N 2.84Å; S628-Q632 PolarHBondContact OG-N 2.77Å; S628-L633 PolarHBondContact N-O 3.48Å; S628-L633 PolarHBondContact OG-N 2.94Å; S628-L633 PolarHBondContact OG-O 3.31Å
629P93.4Very high96.5Very high56 Ų5623.2 Ų23.236%0.36412%0.12SC..THydrogen-bonded Turntrans-53.2-27.1179.8-28.731.6000115.3C582 W681 S682 N685C582-P629 VanDerWaalsContact CB-O 3.32Å; C582-P629 WeakPolarHBondContact CB-O 3.36Å; C582-P629 PolarHBondContact SG-O 2.79Å; P629-W681 HydrophobicContact CG-CB 4.35Å; P629-S682 WeakPolarHBondContact CG-O 3.42Å; P629-N685 WeakPolarHBondContact CB-OD1 3.26Å; P629-N685 WeakPolarHBondContact CD-OD1 3.42Å; P629-N685 VanDerWaalsContact N-OD1 3.16Å
630N90.5Very high96.5Very high72 Ų7222 Ų2239%0.38511%0.11SC..THydrogen-bonded Turntrans-89.4-1.2175.267.39.1000114.8S628 Q632 N685S628-N630 WeakPolarHBondContact CB-OD1 3.49Å; S628-N630 PolarHBondContact O-N 2.86Å; S628-N630 PolarHBondContact OG-OD1 3Å; N630-Q632 HydrophobicContact CB-CG 4.4Å; N630-Q632 PolarHBondContact O-N 3.08Å; N630-Q632 WeakPolarHBondContact OD1-CB 3.42Å; N630-Q632 PolarHBondContact OD1-N 2.72Å; N630-N685 WeakPolarHBondContact CB-OD1 3.39Å; N630-N685 PolarHBondContact N-OD1 2.87Å; N630-N685 PolarHBondContact OD1-OD1 2.72Å
631G90.6Very high96.5Very high1 Ų125 Ų251%0.0112%0.117CC..SBendtrans69.79.4178.800000115.7S628 R648S628-G631 WeakPolarHBondContact O-CA 3.42Å; S628-G631 PolarHBondContact O-N 2.84Å; G631-R648 WeakPolarHBondContact O-CD 3.32Å
632Q92.2Very high96.4Very high83 Ų8325.4 Ų25.439%0.38812%0.12SC..SBendtrans-86.5-23.6-177.5-61.8-56.2-4600113.5S628 N630 R647 R648S628-Q632 PolarHBondContact OG-N 2.77Å; N630-Q632 HydrophobicContact CB-CG 4.4Å; N630-Q632 PolarHBondContact O-N 3.08Å; N630-Q632 WeakPolarHBondContact OD1-CB 3.42Å; N630-Q632 PolarHBondContact OD1-N 2.72Å; Q632-R647 WeakPolarHBondContact O-CA 3.23Å; Q632-R648 WeakPolarHBondContact O-CB 3.25Å; Q632-R648 PolarHBondContact O-N 3.03Å
633L95.3Very high96.3Very high20 Ų2025.6 Ų25.611%0.10512%0.12CC..EExtended strand (participates in β ladder)trans-124.5145.7-179.1-61.8173000110.9F627 S628 L645 W646 R647 Y662 W681F627-L633 CarbonylContact C-O 3.51Å; F627-L633 WeakPolarHBondContact CA-O 3.38Å; S628-L633 PolarHBondContact N-O 3.48Å; S628-L633 PolarHBondContact OG-N 2.94Å; S628-L633 PolarHBondContact OG-O 3.31Å; L633-L645 HydrophobicContact CB-CD1 3.92Å; L633-L645 HydrophobicContact CD1-CD1 4.39Å; L633-L645 HydrophobicContact CD1-CD2 4.36Å; L633-L645 HydrophobicContact CD2-CG 4.39Å; L633-W646 CarbonylContact C-O 3.55Å; L633-W646 WeakPolarHBondContact CA-O 3.42Å; L633-R647 HydrophobicContact CD2-CB 3.78Å; L633-R647 HydrophobicContact CD2-CG 3.99Å; L633-Y662 HydrophobicContact CD2-CD1 4.23Å; L633-W681 HydrophobicContact CB-CH2 4.04Å; L633-W681 HydrophobicContact CB-CZ2 3.98Å; L633-W681 HydrophobicContact CD1-CH2 3.7Å; L633-W681 HydrophobicContact CD1-CZ2 4.48Å; L633-W681 HydrophobicContact CD1-CZ3 4.24Å
634L97.4Very high96.3Very high0 Ų025.2 Ų25.20%012%0.118CC..EExtended strand (participates in β ladder)trans-120.6117.3170.3172.262.7000109A588 I601 L603 L615 M625 F627 L645 W646 F659A588-L634 HydrophobicContact CB-CD1 4.29Å; A588-L634 HydrophobicContact CB-CD2 3.98Å; I601-L634 HydrophobicContact CG2-CD2 4.4Å; L603-L634 HydrophobicContact CD2-CD2 3.99Å; L615-L634 HydrophobicContact CD1-CD2 4.12Å; M625-L634 HydrophobicContact CB-CD1 4.22Å; F627-L634 HydrophobicContact CD1-CB 4.02Å; F627-L634 HydrophobicContact CD1-CD1 4.09Å; F627-L634 HydrophobicContact CD2-CD1 3.94Å; F627-L634 HydrophobicContact CE1-CB 3.9Å; F627-L634 HydrophobicContact CE1-CD1 4Å; F627-L634 HydrophobicContact CE1-CD2 4.26Å; F627-L634 HydrophobicContact CE1-CG 4.28Å; F627-L634 HydrophobicContact CE2-CD1 3.86Å; F627-L634 HydrophobicContact CG-CD1 4.07Å; F627-L634 HydrophobicContact CZ-CD1 3.89Å; F627-L634 HydrophobicContact CZ-CD2 4.14Å; F627-L634 HydrophobicContact CZ-CG 4.41Å; L634-L645 WeakPolarHBondContact O-CA 3.5Å; L634-W646 HydrophobicContact CB-CB 4.28Å; L634-W646 PolarHBondContact N-O 3.49Å; L634-W646 PolarHBondContact O-N 2.86Å; L634-F659 HydrophobicContact CB-CD1 4.29Å; L634-F659 HydrophobicContact CB-CE1 4.12Å
635L98.4Very high96.2Very high0 Ų025 Ų250%012%0.117CC..EExtended strand (participates in β ladder)trans-92.3136.9172.8178.862.7000109.8M625 A626 W643 S644 L645 C679 W681 F688M625-L635 CarbonylContact C-O 3.58Å; M625-L635 WeakPolarHBondContact CA-O 3.46Å; A626-L635 PolarHBondContact N-O 3.01Å; A626-L635 WeakPolarHBondContact O-CB 3.29Å; A626-L635 PolarHBondContact O-N 3.43Å; L635-W643 HydrophobicContact CD1-CB 4.35Å; L635-W643 HydrophobicContact CD1-CE3 4.35Å; L635-S644 WeakPolarHBondContact CA-O 3.43Å; L635-L645 HydrophobicContact CB-CD1 4.32Å; L635-C679 HydrophobicContact CD2-CB 3.6Å; L635-C679 HydrophobicContact CG-CB 4.29Å; L635-W681 HydrophobicContact CB-CZ2 3.81Å; L635-F688 HydrophobicContact CD1-CD2 3.96Å; L635-F688 HydrophobicContact CD1-CE2 3.85Å; L635-F688 HydrophobicContact CD1-CZ 4.34Å; L635-F688 HydrophobicContact CD2-CB 3.82Å; L635-F688 HydrophobicContact CD2-CD2 3.5Å; L635-F688 VanDerWaalsContact CD2-CD2 3.5Å; L635-F688 HydrophobicContact CD2-CE2 4.24Å; L635-F688 HydrophobicContact CD2-CG 3.82Å; L635-F688 HydrophobicContact CG-CD2 4.41Å
636A98.4Very high96.1Very high0 Ų025.8 Ų25.80%012%0.12CC..EExtended strand (participates in β ladder)trans-132.8138170.800000110.4I601 I622 M625 W643 S644I601-A636 HydrophobicContact CD1-CB 3.67Å; I622-A636 HydrophobicContact CG2-CB 4.12Å; M625-A636 HydrophobicContact CG-CB 3.94Å; A636-W643 CarbonylContact O-C 3.59Å; A636-W643 WeakPolarHBondContact O-CA 3.47Å; A636-S644 PolarHBondContact N-O 2.93Å; A636-S644 PolarHBondContact O-N 2.93Å
637V98.3Very high95.9Very high0 Ų031.8 Ų31.80%014%0.141CC..EExtended strand (participates in β ladder)trans-122.8148.7176.6-650000110.6I622 T623 Q624 W643 I676 C679 T690I622-V637 CarbonylContact C-O 3.6Å; I622-V637 WeakPolarHBondContact CA-O 3.23Å; I622-V637 WeakPolarHBondContact CG2-O 3.38Å; T623-V637 PolarHBondContact N-O 2.6Å; T623-V637 WeakPolarHBondContact OG1-CG2 3.48Å; T623-V637 PolarHBondContact OG1-O 3.41Å; Q624-V637 HydrophobicContact CB-CG2 3.86Å; Q624-V637 WeakPolarHBondContact O-CG2 3.36Å; Q624-V637 PolarHBondContact O-N 2.89Å; V637-W643 HydrophobicContact CG1-CB 3.85Å; V637-I676 HydrophobicContact CB-CB 4.03Å; V637-I676 HydrophobicContact CB-CG2 3.61Å; V637-I676 HydrophobicContact CG1-CG2 3.74Å; V637-I676 HydrophobicContact CG2-CG2 4.09Å; V637-C679 HydrophobicContact CG1-CB 3.64Å; V637-C679 HydrophobicContact CG2-CB 4.09Å; V637-T690 HydrophobicContact CG1-CG2 4.02Å
638S97.8Very high95.5Very high0 Ų033.6 Ų33.60%015%0.148CC..EExtended strand (participates in β ladder)trans-139.6160.8-170.1175.20000115.1H618 L620 T621 D640 R641 T642 I676H618-S638 VanDerWaalsContact ND1-CB 3.3Å; H618-S638 WeakPolarHBondContact ND1-CB 3.21Å; L620-S638 PolarHBondContact O-OG 2.89Å; T621-S638 PolarHBondContact O-OG 2.94Å; S638-D640 WeakPolarHBondContact CB-OD1 3.48Å; S638-D640 PolarHBondContact O-N 3.05Å; S638-D640 PolarHBondContact OG-N 2.85Å; S638-D640 PolarHBondContact OG-OD1 2.94Å; S638-R641 PolarHBondContact O-N 3.13Å; S638-R641 VanDerWaalsContact O-N 3.09Å; S638-T642 PolarHBondContact N-O 2.94Å; S638-T642 VanDerWaalsContact N-O 3.1Å; S638-I676 PolarHBondContact O-N 2.72Å
639R97.7Very high94.9Very high110 Ų11035.1 Ų35.142%0.41516%0.164SC..THydrogen-bonded Turntrans-60-20.3168.9-68.4-177.767.6-167.50.4113.7L620 T621 T623 R641 I675L620-R639 HydrophobicContact CB-CB 3.97Å; L620-R639 HydrophobicContact CD1-CB 4.32Å; T621-R639 PolarHBondContact O-N 2.69Å; T623-R639 HydrophobicContact CG2-CG 3.64Å; R639-R641 PolarHBondContact O-N 2.8Å; R639-I675 HydrophobicContact CB-CG1 4.25Å; R639-I675 HydrophobicContact CB-CG2 4.45Å; R639-I675 HydrophobicContact CG-CD1 4.36Å; R639-I675 HydrophobicContact CG-CG1 4.35Å; R639-I675 HydrophobicContact CG-CG2 4.01Å
640D96.1Very high93.7Very high19 Ų1938.5 Ų38.510%0.10218%0.179CC..THydrogen-bonded Turntrans-75.25.5173.768.49000113.9H618 S619 L620 S638 T642H618-D640 WeakPolarHBondContact CA-OD2 3.39Å; H618-D640 WeakPolarHBondContact CB-OD2 3.36Å; H618-D640 IonicContact CG-OD2 3.14Å; H618-D640 IonicContact ND1-OD1 3.57Å; H618-D640 PolarHBondContact ND1-OD1 3.02Å; H618-D640 IonicContact ND1-OD2 3.49Å; H618-D640 PolarHBondContact ND1-OD2 3.01Å; S619-D640 PolarHBondContact N-OD2 2.75Å; S619-D640 VanDerWaalsContact OG-CB 3.23Å; S619-D640 WeakPolarHBondContact OG-CB 3.26Å; S619-D640 PolarHBondContact OG-OD2 2.74Å; L620-D640 HydrophobicContact CB-CB 4.14Å; L620-D640 HydrophobicContact CD1-CB 4.17Å; L620-D640 HydrophobicContact CG-CB 4.15Å; S638-D640 WeakPolarHBondContact CB-OD1 3.48Å; S638-D640 PolarHBondContact O-N 3.05Å; S638-D640 PolarHBondContact OG-N 2.85Å; S638-D640 PolarHBondContact OG-OD1 2.94Å; D640-T642 VanDerWaalsContact C-N 3.27Å; D640-T642 PolarHBondContact O-N 2.79Å; D640-T642 PolarHBondContact OD1-N 2.88Å; D640-T642 PolarHBondContact OD1-OG1 2.94Å
641R96Very high92.1Very high119 Ų11940 Ų4045%0.44919%0.193SC..SBendtrans7416.9172.4-38173-168.9171.46.7112.8S638 R639 S670 T673 R674S638-R641 PolarHBondContact O-N 3.13Å; S638-R641 VanDerWaalsContact O-N 3.09Å; R639-R641 PolarHBondContact O-N 2.8Å; R641-S670 PolarHBondContact O-OG 2.87Å; R641-T673 WeakPolarHBondContact CD-O 3.35Å; R641-T673 PolarHBondContact NH1-O 3.38Å; R641-R674 WeakPolarHBondContact CB-O 3.4Å; R641-R674 WeakPolarHBondContact CG-O 3.41Å
642T96.7Very high90.4Very high12 Ų1246.5 Ų46.57%0.07423%0.227CC..  trans-120.9165.5176.473.60000111.4H618 S638 D640 T665H618-T642 PolarHBondContact CE1-OG1 2.88Å; H618-T642 PolarHBondContact ND1-OG1 2.88Å; S638-T642 PolarHBondContact N-O 2.94Å; S638-T642 VanDerWaalsContact N-O 3.1Å; D640-T642 VanDerWaalsContact C-N 3.27Å; D640-T642 PolarHBondContact O-N 2.79Å; D640-T642 PolarHBondContact OD1-N 2.88Å; D640-T642 PolarHBondContact OD1-OG1 2.94Å; T642-T665 WeakPolarHBondContact CA-OG1 3.36Å; T642-T665 VanDerWaalsContact CB-O 3.28Å; T642-T665 WeakPolarHBondContact CB-O 3.44Å; T642-T665 WeakPolarHBondContact CB-OG1 3.48Å; T642-T665 WeakPolarHBondContact CG2-O 3.43Å
643W97.3Very high88.4Confident5 Ų548.7 Ų48.72%0.01924%0.241CC..EExtended strand (participates in β ladder)trans-123.4149.8171.361.3-106.1000109.8L635 A636 V637 L645 A663 N664 T665 I676 F688 W700 V717L635-W643 HydrophobicContact CD1-CB 4.35Å; L635-W643 HydrophobicContact CD1-CE3 4.35Å; A636-W643 CarbonylContact O-C 3.59Å; A636-W643 WeakPolarHBondContact O-CA 3.47Å; V637-W643 HydrophobicContact CG1-CB 3.85Å; W643-L645 HydrophobicContact CE3-CB 4.42Å; W643-L645 HydrophobicContact CZ3-CB 4.04Å; W643-A663 HydrophobicContact CH2-CB 4.26Å; W643-A663 HydrophobicContact CZ3-CB 4.08Å; W643-N664 CarbonylContact O-C 3.56Å; W643-N664 VanDerWaalsContact O-CA 3.3Å; W643-N664 WeakPolarHBondContact O-CA 3.2Å; W643-N664 WeakPolarHBondContact O-CB 3.45Å; W643-T665 HydrophobicContact CD2-CG2 4.22Å; W643-T665 VanDerWaalsContact CE2-CG2 3.47Å; W643-T665 HydrophobicContact CG-CG2 4.47Å; W643-T665 HydrophobicContact CZ2-CG2 3.72Å; W643-T665 PolarHBondContact N-OG1 3.08Å; W643-T665 VanDerWaalsContact NE1-CG2 3.34Å; W643-T665 PolarHBondContact O-N 2.95Å; W643-T665 PolarHBondContact O-OG1 2.91Å; W643-I676 HydrophobicContact CB-CD1 4.48Å; W643-F688 HydrophobicContact CD2-CE2 4.16Å; W643-F688 HydrophobicContact CD2-CZ 4.13Å; W643-F688 HydrophobicContact CE3-CE2 4.36Å; W643-F688 HydrophobicContact CE3-CZ 4.01Å; W643-F688 AromaticContact CH2-CZ 3.92Å; W643-F688 HydrophobicContact CH2-CZ 3.92Å; W643-F688 AromaticContact CZ2-CZ 3.97Å; W643-F688 HydrophobicContact CZ2-CZ 3.97Å; W643-F688 AromaticContact CZ3-CZ 3.92Å; W643-F688 HydrophobicContact CZ3-CZ 3.92Å; W643-W700 HydrophobicContact CZ2-CD2 4.14Å; W643-W700 AromaticContact CZ2-CE3 3.76Å; W643-W700 HydrophobicContact CZ2-CE3 3.76Å; W643-W700 HydrophobicContact CZ2-CZ3 4.03Å; W643-W700 AromaticContact NE1-CD2 3.76Å; W643-W700 AromaticContact NE1-CE2 3.48Å; W643-W700 AromaticContact NE1-CE3 3.91Å; W643-W700 AromaticContact NE1-CH2 3.55Å; W643-W700 AromaticContact NE1-CZ2 3.39Å; W643-W700 AromaticContact NE1-CZ3 3.81Å; W643-V717 HydrophobicContact CH2-CB 4.03Å; W643-V717 HydrophobicContact CH2-CG1 3.65Å; W643-V717 HydrophobicContact CZ2-CG1 4.12Å
644S96.9Very high86.1Confident0 Ų056.8 Ų56.80%028%0.284CS..EExtended strand (participates in β ladder)trans-128.9147.5173.764.50000111H618 L635 A636 W646H618-S644 PolarHBondContact NE2-OG 2.57Å; L635-S644 WeakPolarHBondContact CA-O 3.43Å; A636-S644 PolarHBondContact N-O 2.93Å; A636-S644 PolarHBondContact O-N 2.93Å; S644-W646 PolarHBondContact OG-NE1 2.94Å
645L96.9Very high84.1Confident1 Ų161.4 Ų61.41%0.00531%0.313CS..EExtended strand (participates in β ladder)trans-128.7125-176.9-173.561.2000108.9L633 L634 L635 W643 Y662 A663 W681 F688 V717L633-L645 HydrophobicContact CB-CD1 3.92Å; L633-L645 HydrophobicContact CD1-CD1 4.39Å; L633-L645 HydrophobicContact CD1-CD2 4.36Å; L633-L645 HydrophobicContact CD2-CG 4.39Å; L634-L645 WeakPolarHBondContact O-CA 3.5Å; L635-L645 HydrophobicContact CB-CD1 4.32Å; W643-L645 HydrophobicContact CE3-CB 4.42Å; W643-L645 HydrophobicContact CZ3-CB 4.04Å; L645-Y662 HydrophobicContact CD2-CD1 3.73Å; L645-Y662 HydrophobicContact CD2-CE1 4.21Å; L645-Y662 HydrophobicContact CG-CD1 4.1Å; L645-Y662 WeakPolarHBondContact O-CA 3.18Å; L645-Y662 WeakPolarHBondContact O-CB 3.49Å; L645-Y662 PolarHBondContact O-N 2.87Å; L645-A663 WeakPolarHBondContact CA-O 3.32Å; L645-A663 HydrophobicContact CB-CB 4.27Å; L645-A663 WeakPolarHBondContact CB-O 3.31Å; L645-A663 HydrophobicContact CD2-CB 4.48Å; L645-A663 PolarHBondContact N-O 2.87Å; L645-A663 PolarHBondContact O-N 3.12Å; L645-A663 VanDerWaalsContact O-N 3.13Å; L645-W681 HydrophobicContact CD1-CH2 3.62Å; L645-W681 HydrophobicContact CD1-CZ2 3.44Å; L645-W681 VanDerWaalsContact CD1-CZ2 3.44Å; L645-W681 HydrophobicContact CD2-CH2 4.39Å; L645-F688 HydrophobicContact CD2-CE1 4.33Å; L645-V717 HydrophobicContact CD2-CG2 4.22Å
646W96.1Very high82.2Confident18 Ų1867 Ų677%0.06834%0.339CS..EExtended strand (participates in β ladder)trans-118.4137.1-174.8-57.481.2000110.1L615 C617 L633 L634 S644 F659 S660 L661L615-W646 HydrophobicContact CB-CD2 4.21Å; L615-W646 HydrophobicContact CB-CE3 4.16Å; L615-W646 HydrophobicContact CB-CH2 3.76Å; L615-W646 HydrophobicContact CB-CZ2 3.77Å; L615-W646 HydrophobicContact CB-CZ3 3.95Å; L615-W646 HydrophobicContact CD1-CB 4.43Å; L615-W646 HydrophobicContact CD1-CD2 3.82Å; L615-W646 HydrophobicContact CD1-CE3 4.05Å; L615-W646 HydrophobicContact CD1-CG 3.98Å; L615-W646 HydrophobicContact CD2-CD2 4.47Å; L615-W646 HydrophobicContact CD2-CE3 3.86Å; L615-W646 HydrophobicContact CD2-CZ3 3.93Å; L615-W646 HydrophobicContact CG-CD2 4.41Å; L615-W646 HydrophobicContact CG-CE3 4.25Å; L615-W646 HydrophobicContact CG-CZ3 4.4Å; C617-W646 HydrophobicContact CB-CH2 4.26Å; C617-W646 HydrophobicContact CB-CZ2 3.61Å; L633-W646 CarbonylContact C-O 3.55Å; L633-W646 WeakPolarHBondContact CA-O 3.42Å; L634-W646 HydrophobicContact CB-CB 4.28Å; L634-W646 PolarHBondContact N-O 3.49Å; L634-W646 PolarHBondContact O-N 2.86Å; S644-W646 PolarHBondContact OG-NE1 2.94Å; W646-F659 HydrophobicContact CB-CB 4.28Å; W646-F659 HydrophobicContact CB-CD1 4.11Å; W646-S660 CarbonylContact C-O 3.57Å; W646-S660 VanDerWaalsContact CA-O 3.28Å; W646-S660 WeakPolarHBondContact CA-O 3.34Å; W646-L661 HydrophobicContact CD2-CB 4.48Å; W646-L661 HydrophobicContact CD2-CD1 4.12Å; W646-L661 HydrophobicContact CE3-CB 3.92Å; W646-L661 HydrophobicContact CE3-CD1 4.38Å; W646-L661 VanDerWaalsContact CE3-N 3.28Å; W646-L661 HydrophobicContact CH2-CB 4.05Å; W646-L661 HydrophobicContact CH2-CD1 4.15Å; W646-L661 HydrophobicContact CZ2-CD1 3.9Å; W646-L661 HydrophobicContact CZ3-CB 3.68Å; W646-L661 HydrophobicContact CZ3-CD1 4.39Å
647R93.9Very high80.5Confident133 Ų13368.2 Ų68.250%0.50235%0.348SS..EExtended strand (participates in β ladder)trans-107.8132.9-178.8-175.4174.6-175.1175.52.1111.4Q632 L633 F659 S660 Y662Q632-R647 WeakPolarHBondContact O-CA 3.23Å; L633-R647 HydrophobicContact CD2-CB 3.78Å; L633-R647 HydrophobicContact CD2-CG 3.99Å; R647-F659 CarbonylContact O-C 3.58Å; R647-F659 VanDerWaalsContact O-CA 3.3Å; R647-F659 WeakPolarHBondContact O-CA 3.25Å; R647-S660 PolarHBondContact N-O 3.03Å; R647-S660 PolarHBondContact O-N 2.75Å; R647-Y662 HydrophobicContact CB-CD2 4.44Å; R647-Y662 HydrophobicContact CB-CG 4.19Å
648R90.3Very high79.8Confident55 Ų5572.9 Ų72.921%0.20837%0.371CS..EExtended strand (participates in β ladder)trans-68.9128.5173-164.2173.2-177.6154.44.3109.4D581 T585 G631 Q632 A657 F659D581-R648 IonicContact OD2-NH1 2.62Å; D581-R648 PolarHBondContact OD2-NH1 3.15Å; D581-R648 VanDerWaalsContact OD2-NH1 3.17Å; T585-R648 PolarHBondContact OG1-NH2 2.82Å; G631-R648 WeakPolarHBondContact O-CD 3.32Å; Q632-R648 WeakPolarHBondContact O-CB 3.25Å; Q632-R648 PolarHBondContact O-N 3.03Å; R648-A657 HydrophobicContact CG-CB 4.09Å; R648-F659 HydrophobicContact CB-CD1 4.24Å; R648-F659 HydrophobicContact CB-CE1 3.74Å; R648-F659 HydrophobicContact CB-CE2 4.29Å; R648-F659 HydrophobicContact CB-CZ 3.77Å; R648-F659 HydrophobicContact CG-CE1 4.32Å; R648-F659 HydrophobicContact CG-CE2 3.99Å; R648-F659 HydrophobicContact CG-CZ 3.84Å
649G83.1Confident79.6Confident34 Ų3473 Ų7335%0.35137%0.372SS..PPolyproline II helixtrans-71.2161.517500000112.5M658G649-M658 PolarHBondContact N-O 3.23Å
650N68.3Low79.4Confident126 Ų12671.2 Ų71.267%0.67438%0.377SS*.PPolyproline II helixtrans-70.4133-177.4-132.424.2000110.8D652N650-D652 PolarHBondContact ND2-OD2 3.06Å; N650-D652 PolarHBondContact O-N 2.92Å
651P57.4Low79.3Confident104 Ų10474.1 Ų74.168%0.67539%0.392SS*.THydrogen-bonded Turntrans-75.72.8-176.429.3-33.8000115.1L653P651-L653 PolarHBondContact O-N 3.01Å; P651-L653 VanDerWaalsContact O-N 3.14Å
652D53.4Low79.1Confident137 Ų13771.7 Ų71.773%0.73338%0.383SS*.THydrogen-bonded Turntrans-70.2-5.1-175.8-66.6-36.1000114.7N650N650-D652 PolarHBondContact ND2-OD2 3.06Å; N650-D652 PolarHBondContact O-N 2.92Å
653L51.4Low78.9Confident130 Ų13072.1 Ų72.168%0.68139%0.388SS*.SBendtrans-112.8125169.9-72.6153.1000106.2P651 T655P651-L653 PolarHBondContact O-N 3.01Å; P651-L653 VanDerWaalsContact O-N 3.14Å; L653-T655 PolarHBondContact O-N 2.84Å; L653-T655 PolarHBondContact O-OG1 2.91Å
654D46.7Very low78.7Confident189 Ų18975.3 Ų75.3100%1.01141%0.405SS*.SBendtrans-49.144.8178.8-80.7-40.4000116
655T54.3Low78.5Confident98 Ų9875.7 Ų75.760%0.60141%0.408SS*.SBendtrans-126.1128.6-175.219.80000106.8L653L653-T655 PolarHBondContact O-N 2.84Å; L653-T655 PolarHBondContact O-OG1 2.91Å
656E59.7Low78Confident118 Ų11877.9 Ų77.955%0.55142%0.423SS*.  trans-47146.7174.3-63.5177.4143.700110.5L612 M658L612-E656 HydrophobicContact CD2-CB 3.9Å; L612-E656 HydrophobicContact CD2-CG 4.13Å; L612-E656 WeakPolarHBondContact CD2-OE2 3.49Å; E656-M658 WeakPolarHBondContact O-CG 3.25Å; E656-M658 PolarHBondContact O-N 2.93Å
657A62.1Low77.1Confident24 Ų2485.5 Ų85.520%0.19846%0.457CS..  trans-54.5101.9-17100000113.2R648R648-A657 HydrophobicContact CG-CB 4.09Å
658M84.6Confident76.4Confident98 Ų9886.6 Ų86.648%0.48347%0.473SS..  trans-85.9137.2177.6-68.6-63.9-70.300110.8Q613 G649 E656Q613-M658 HydrophobicContact CG-CE 3.97Å; Q613-M658 HydrophobicContact CG-SD 4.41Å; G649-M658 PolarHBondContact N-O 3.23Å; E656-M658 WeakPolarHBondContact O-CG 3.25Å; E656-M658 PolarHBondContact O-N 2.93Å
659F92.1Very high76.1Confident3 Ų387.4 Ų87.41%0.01348%0.483CS..EExtended strand (participates in β ladder)trans-104.7136.1174.4-76.8-102.3000110.8L603 Q613 L615 F627 L634 W646 R647 R648L603-F659 HydrophobicContact CD1-CB 4.19Å; L603-F659 HydrophobicContact CD1-CD2 3.36Å; L603-F659 HydrophobicContact CD1-CE2 3.96Å; L603-F659 HydrophobicContact CD1-CG 3.96Å; Q613-F659 PolarHBondContact NE2-O 3.33Å; Q613-F659 PolarHBondContact OE1-O 3.15Å; L615-F659 HydrophobicContact CD1-CB 4.21Å; L615-F659 HydrophobicContact CD2-CB 4.13Å; F627-F659 HydrophobicContact CD1-CZ 4.45Å; F627-F659 HydrophobicContact CE1-CE1 4.08Å; F627-F659 AromaticContact CE1-CZ 3.75Å; F627-F659 HydrophobicContact CE1-CZ 3.75Å; L634-F659 HydrophobicContact CB-CD1 4.29Å; L634-F659 HydrophobicContact CB-CE1 4.12Å; W646-F659 HydrophobicContact CB-CB 4.28Å; W646-F659 HydrophobicContact CB-CD1 4.11Å; R647-F659 CarbonylContact O-C 3.58Å; R647-F659 VanDerWaalsContact O-CA 3.3Å; R647-F659 WeakPolarHBondContact O-CA 3.25Å; R648-F659 HydrophobicContact CB-CD1 4.24Å; R648-F659 HydrophobicContact CB-CE1 3.74Å; R648-F659 HydrophobicContact CB-CE2 4.29Å; R648-F659 HydrophobicContact CB-CZ 3.77Å; R648-F659 HydrophobicContact CG-CE1 4.32Å; R648-F659 HydrophobicContact CG-CE2 3.99Å; R648-F659 HydrophobicContact CG-CZ 3.84Å
660S93.4Very high76.1Confident73 Ų7387.2 Ų87.251%0.5148%0.477SS..EExtended strand (participates in β ladder)trans-120.7150.217460.70000111.1W646 R647 Y662W646-S660 CarbonylContact C-O 3.57Å; W646-S660 VanDerWaalsContact CA-O 3.28Å; W646-S660 WeakPolarHBondContact CA-O 3.34Å; R647-S660 PolarHBondContact N-O 3.03Å; R647-S660 PolarHBondContact O-N 2.75Å; S660-Y662 PolarHBondContact O-N 2.76Å
661L94.3Very high77Confident80 Ų8083.8 Ų83.842%0.41946%0.46SS..EExtended strand (participates in β ladder)trans-65.1121.2-180-176.866.3000109W646 N664W646-L661 HydrophobicContact CD2-CB 4.48Å; W646-L661 HydrophobicContact CD2-CD1 4.12Å; W646-L661 HydrophobicContact CE3-CB 3.92Å; W646-L661 HydrophobicContact CE3-CD1 4.38Å; W646-L661 VanDerWaalsContact CE3-N 3.28Å; W646-L661 HydrophobicContact CH2-CB 4.05Å; W646-L661 HydrophobicContact CH2-CD1 4.15Å; W646-L661 HydrophobicContact CZ2-CD1 3.9Å; W646-L661 HydrophobicContact CZ3-CB 3.68Å; W646-L661 HydrophobicContact CZ3-CD1 4.39Å; L661-N664 HydrophobicContact CD1-CB 4.37Å
662Y92.1Very high78.8Confident67 Ų6779.1 Ų79.126%0.26343%0.429SS..EExtended strand (participates in β ladder)trans-103.4-45.1-176.1177.1-112.8000112.2L633 L645 R647 S660 H702 V717L633-Y662 HydrophobicContact CD2-CD1 4.23Å; L645-Y662 HydrophobicContact CD2-CD1 3.73Å; L645-Y662 HydrophobicContact CD2-CE1 4.21Å; L645-Y662 HydrophobicContact CG-CD1 4.1Å; L645-Y662 WeakPolarHBondContact O-CA 3.18Å; L645-Y662 WeakPolarHBondContact O-CB 3.49Å; L645-Y662 PolarHBondContact O-N 2.87Å; R647-Y662 HydrophobicContact CB-CD2 4.44Å; R647-Y662 HydrophobicContact CB-CG 4.19Å; S660-Y662 PolarHBondContact O-N 2.76Å; Y662-H702 AromaticContact CE1-NE2 3.58Å; Y662-H702 AromaticContact CZ-NE2 3.66Å; Y662-H702 PolarHBondContact OH-NE2 2.98Å; Y662-V717 HydrophobicContact CE1-CG2 4.3Å
663A92.6Very high80.8Confident22 Ų2276.2 Ų76.218%0.18242%0.417CS..EExtended strand (participates in β ladder)trans-152.7154.3174.500000110.2W643 L645 V717W643-A663 HydrophobicContact CH2-CB 4.26Å; W643-A663 HydrophobicContact CZ3-CB 4.08Å; L645-A663 WeakPolarHBondContact CA-O 3.32Å; L645-A663 HydrophobicContact CB-CB 4.27Å; L645-A663 WeakPolarHBondContact CB-O 3.31Å; L645-A663 HydrophobicContact CD2-CB 4.48Å; L645-A663 PolarHBondContact N-O 2.87Å; L645-A663 PolarHBondContact O-N 3.12Å; L645-A663 VanDerWaalsContact O-N 3.13Å; A663-V717 HydrophobicContact CB-CB 4.31Å; A663-V717 HydrophobicContact CB-CG2 3.96Å
664N93.7Very high83Confident71 Ų7176.6 Ų76.638%0.3841%0.409SS..EExtended strand (participates in β ladder)trans-152.3168.3169.565.65.3000111.2C617 W643 L661C617-N664 PolarHBondContact SG-ND2 2.82Å; W643-N664 CarbonylContact O-C 3.56Å; W643-N664 VanDerWaalsContact O-CA 3.3Å; W643-N664 WeakPolarHBondContact O-CA 3.2Å; W643-N664 WeakPolarHBondContact O-CB 3.45Å; L661-N664 HydrophobicContact CD1-CB 4.37Å
665T92.6Very high85.4Confident9 Ų968.6 Ų68.66%0.05537%0.366CS..  trans-98.2143.9161.640.70000110.6T642 W643 W700T642-T665 WeakPolarHBondContact CA-OG1 3.36Å; T642-T665 VanDerWaalsContact CB-O 3.28Å; T642-T665 WeakPolarHBondContact CB-O 3.44Å; T642-T665 WeakPolarHBondContact CB-OG1 3.48Å; T642-T665 WeakPolarHBondContact CG2-O 3.43Å; W643-T665 HydrophobicContact CD2-CG2 4.22Å; W643-T665 VanDerWaalsContact CE2-CG2 3.47Å; W643-T665 HydrophobicContact CG-CG2 4.47Å; W643-T665 HydrophobicContact CZ2-CG2 3.72Å; W643-T665 PolarHBondContact N-OG1 3.08Å; W643-T665 VanDerWaalsContact NE1-CG2 3.34Å; W643-T665 PolarHBondContact O-N 2.95Å; W643-T665 PolarHBondContact O-OG1 2.91Å; T665-W700 HydrophobicContact CG2-CH2 4.49Å
666S85.6Confident87.5Confident47 Ų4763.9 Ų63.933%0.32934%0.337SS..  trans-104.6176.3169.669.20000109.7D668 T669 S670S666-D668 PolarHBondContact O-N 2.78Å; S666-D668 PolarHBondContact OG-N 2.88Å; S666-T669 PolarHBondContact N-OG1 2.79Å; S666-T669 PolarHBondContact O-N 3.36Å; S666-T669 PolarHBondContact OG-N 3.45Å; S666-T669 PolarHBondContact OG-OG1 2.91Å; S666-S670 WeakPolarHBondContact O-CB 3.38Å; S666-S670 PolarHBondContact O-N 2.99Å
667K77.3Confident89.4Confident178 Ų17861.6 Ų61.677%0.77432%0.324SS*.THydrogen-bonded Turntrans-59-29.5175-70.8-177.8179.8174.90113
668D80.3Confident91.1Very high156 Ų15660.5 Ų60.583%0.83432%0.315SS*.THydrogen-bonded Turntrans-84.8-23.3-178-55.4-41.7000112.4S666S666-D668 PolarHBondContact O-N 2.78Å; S666-D668 PolarHBondContact OG-N 2.88Å
669T82.8Confident91.8Very high71 Ų7155.9 Ų55.944%0.43629%0.292SS..THydrogen-bonded Turntrans-108.60.1-178.267.50000113.5S666 V671S666-T669 PolarHBondContact N-OG1 2.79Å; S666-T669 PolarHBondContact O-N 3.36Å; S666-T669 PolarHBondContact OG-N 3.45Å; S666-T669 PolarHBondContact OG-OG1 2.91Å; T669-V671 PolarHBondContact O-N 2.93Å
670S83.6Confident92Very high31 Ų3156.6 Ų56.622%0.21730%0.296CS..  trans-74.1127.1179.1-174.40000110.8R641 S666 H672R641-S670 PolarHBondContact O-OG 2.87Å; S666-S670 WeakPolarHBondContact O-CB 3.38Å; S666-S670 PolarHBondContact O-N 2.99Å; S670-H672 PolarHBondContact OG-N 3.29Å; S670-H672 PolarHBondContact OG-O 3.48Å
671V87.1Confident92.3Very high53 Ų5353.8 Ų53.832%0.32127%0.274SS..  trans-82.1-24.7173.6-174.80000111T669 I698 W700 V723T669-V671 PolarHBondContact O-N 2.93Å; V671-I698 HydrophobicContact CB-CD1 3.75Å; V671-I698 HydrophobicContact CG1-CD1 3.37Å; V671-W700 HydrophobicContact CB-CH2 4.11Å; V671-W700 HydrophobicContact CG2-CH2 3.69Å; V671-W700 HydrophobicContact CG2-CZ3 4.42Å; V671-V723 HydrophobicContact CG1-CG2 4.29Å
672H95.3Very high92.4Very high6 Ų650 Ų503%0.02826%0.255CS..  trans-84.9131.3178.3-72.2-63.4000111.6S670 I676 T690 S692 D694 K696S670-H672 PolarHBondContact OG-N 3.29Å; S670-H672 PolarHBondContact OG-O 3.48Å; H672-I676 HydrophobicContact CB-CD1 4.28Å; H672-I676 HydrophobicContact CB-CG1 3.97Å; H672-T690 PolarHBondContact NE2-OG1 2.8Å; H672-S692 WeakPolarHBondContact ND1-CB 3.48Å; H672-D694 VanDerWaalsContact CA-OD2 3.27Å; H672-D694 WeakPolarHBondContact CA-OD2 3.39Å; H672-D694 IonicContact ND1-OD1 3.78Å; H672-D694 PolarHBondContact ND1-OD1 3.15Å; H672-D694 IonicContact ND1-OD2 3.72Å; H672-K696 PolarHBondContact CE1-O 3.28Å
673T95.7Very high92.4Very high76 Ų7649.1 Ų49.147%0.46626%0.261SS..SBendtrans-95.6-10.6-176.2620000113.1R641 D694R641-T673 WeakPolarHBondContact CD-O 3.35Å; R641-T673 PolarHBondContact NH1-O 3.38Å; T673-D694 PolarHBondContact N-OD2 3.12Å; T673-D694 VanDerWaalsContact OG1-CB 3.23Å; T673-D694 WeakPolarHBondContact OG1-CB 3.3Å; T673-D694 PolarHBondContact OG1-OD2 3.26Å
674R97.3Very high92.3Very high138 Ų13850.7 Ų50.752%0.52127%0.266SS..SBendtrans-134.1-176.9178.6-61-67.2-168.7-142.94.6110.4R641 I676 S692 R693 D694R641-R674 WeakPolarHBondContact CB-O 3.4Å; R641-R674 WeakPolarHBondContact CG-O 3.41Å; R674-I676 PolarHBondContact O-N 3.15Å; R674-S692 PolarHBondContact O-OG 3.4Å; R674-R693 HydrophobicContact CB-CB 3.85Å; R674-R693 HydrophobicContact CB-CG 4.37Å; R674-D694 HydrophobicContact CB-CB 3.9Å; R674-D694 HydrophobicContact CG-CB 3.84Å
675I97.4Very high92.3Very high21 Ų2149.5 Ų49.511%0.10826%0.26CS..  trans-51.1132.8179.4-64.4167.8000109.9T623 R639 W677 S692 R693T623-I675 HydrophobicContact CG2-CG2 4.15Å; R639-I675 HydrophobicContact CB-CG1 4.25Å; R639-I675 HydrophobicContact CB-CG2 4.45Å; R639-I675 HydrophobicContact CG-CD1 4.36Å; R639-I675 HydrophobicContact CG-CG1 4.35Å; R639-I675 HydrophobicContact CG-CG2 4.01Å; I675-W677 HydrophobicContact CB-CZ2 4.48Å; I675-W677 HydrophobicContact CD1-CH2 4.18Å; I675-W677 HydrophobicContact CD1-CZ2 4.07Å; I675-W677 HydrophobicContact CG2-CD2 3.69Å; I675-W677 HydrophobicContact CG2-CE3 3.78Å; I675-W677 HydrophobicContact CG2-CG 4.28Å; I675-W677 HydrophobicContact CG2-CH2 4.11Å; I675-W677 HydrophobicContact CG2-CZ2 4.03Å; I675-W677 HydrophobicContact CG2-CZ3 3.99Å; I675-S692 WeakPolarHBondContact O-CA 3.4Å; I675-S692 WeakPolarHBondContact O-CB 3.42Å; I675-S692 PolarHBondContact O-OG 2.69Å; I675-R693 HydrophobicContact CB-CB 4.41Å; I675-R693 PolarHBondContact O-N 3.28Å
676I98.4Very high92.2Very high0 Ų054.4 Ų54.40%028%0.28CS..EExtended strand (participates in β ladder)trans-86.4121.9167-53.2178.1000106.6T623 V637 S638 W643 H672 R674 T690 S691T623-I676 PolarHBondContact OG1-O 3.03Å; V637-I676 HydrophobicContact CB-CB 4.03Å; V637-I676 HydrophobicContact CB-CG2 3.61Å; V637-I676 HydrophobicContact CG1-CG2 3.74Å; V637-I676 HydrophobicContact CG2-CG2 4.09Å; S638-I676 PolarHBondContact O-N 2.72Å; W643-I676 HydrophobicContact CB-CD1 4.48Å; H672-I676 HydrophobicContact CB-CD1 4.28Å; H672-I676 HydrophobicContact CB-CG1 3.97Å; R674-I676 PolarHBondContact O-N 3.15Å; I676-T690 HydrophobicContact CG2-CG2 4.42Å; I676-S691 CarbonylContact C-O 3.49Å; I676-S691 VanDerWaalsContact CG2-O 3.3Å; I676-S691 WeakPolarHBondContact CG2-O 3.39Å
677W98.3Very high92.7Very high69 Ų6952.9 Ų52.926%0.26127%0.268SS..EExtended strand (participates in β ladder)trans-92.5-44.1-174.1-76.4127.4000112.7T623 I675 S691 T731T623-W677 HydrophobicContact CG2-CE3 3.93Å; T623-W677 HydrophobicContact CG2-CZ3 4.1Å; T623-W677 PolarHBondContact OG1-O 2.84Å; I675-W677 HydrophobicContact CB-CZ2 4.48Å; I675-W677 HydrophobicContact CD1-CH2 4.18Å; I675-W677 HydrophobicContact CD1-CZ2 4.07Å; I675-W677 HydrophobicContact CG2-CD2 3.69Å; I675-W677 HydrophobicContact CG2-CE3 3.78Å; I675-W677 HydrophobicContact CG2-CG 4.28Å; I675-W677 HydrophobicContact CG2-CH2 4.11Å; I675-W677 HydrophobicContact CG2-CZ2 4.03Å; I675-W677 HydrophobicContact CG2-CZ3 3.99Å; W677-S691 PolarHBondContact N-O 3.09Å; W677-T731 WeakPolarHBondContact CB-O 3.39Å
678S98.6Very high93.7Very high2 Ų244.6 Ų44.61%0.01423%0.232CC..EExtended strand (participates in β ladder)trans-143.9152.3-169.2-170.90000111.9Q624 S691 V733Q624-S678 PolarHBondContact NE2-OG 2.77Å; Q624-S678 VanDerWaalsContact NE2-OG 3.08Å; Q624-S678 PolarHBondContact OE1-OG 2.98Å; S678-S691 WeakPolarHBondContact CB-OG 3.46Å; S678-S691 PolarHBondContact N-O 3.33Å; S678-S691 PolarHBondContact O-N 3.01Å; S678-S691 PolarHBondContact O-OG 3.49Å; S678-S691 VanDerWaalsContact O-OG 3.06Å; S678-V733 PolarHBondContact OG-N 2.89Å
679C98.5Very high94.5Very high0 Ų037.2 Ų37.20%019%0.192CC..EExtended strand (participates in β ladder)trans-149.5150.517965.90000112.2Q624 L635 V637 V689 T690Q624-C679 PolarHBondContact NE2-O 2.88Å; L635-C679 HydrophobicContact CD2-CB 3.6Å; L635-C679 HydrophobicContact CG-CB 4.29Å; V637-C679 HydrophobicContact CG1-CB 3.64Å; V637-C679 HydrophobicContact CG2-CB 4.09Å; C679-V689 WeakPolarHBondContact CA-O 3.36Å; C679-V689 VanDerWaalsContact CB-O 3.27Å; C679-V689 WeakPolarHBondContact CB-O 3.49Å; C679-T690 HydrophobicContact CB-CG2 4.43Å
680D98.3Very high95.2Very high19 Ų1933.8 Ų33.810%0.10217%0.171CC..EExtended strand (participates in β ladder)trans-151.3165.8178.4-156.411.6000111.6F688 V689 S734 I735D680-F688 CarbonylContact O-C 3.55Å; D680-F688 VanDerWaalsContact O-CA 3.26Å; D680-F688 WeakPolarHBondContact O-CA 3.41Å; D680-F688 WeakPolarHBondContact O-CB 3.2Å; D680-V689 HydrophobicContact CB-CG1 4.05Å; D680-V689 PolarHBondContact N-O 2.98Å; D680-V689 PolarHBondContact O-N 3.17Å; D680-S734 WeakPolarHBondContact OD2-CA 3.17Å; D680-S734 WeakPolarHBondContact OD2-CB 3.35Å; D680-S734 PolarHBondContact OD2-OG 2.82Å; D680-I735 HydrophobicContact CB-CG1 4.48Å; D680-I735 PolarHBondContact OD2-N 2.84Å
681W97.8Very high95.9Very high14 Ų1432.3 Ų32.35%0.05316%0.161CC..EExtended strand (participates in β ladder)trans-109.2146.6-177.7-7594.8000112.6A626 F627 P629 L633 L635 L645 F688A626-W681 PolarHBondContact O-NE1 3.07Å; F627-W681 VanDerWaalsContact O-CD1 3.26Å; P629-W681 HydrophobicContact CG-CB 4.35Å; L633-W681 HydrophobicContact CB-CH2 4.04Å; L633-W681 HydrophobicContact CB-CZ2 3.98Å; L633-W681 HydrophobicContact CD1-CH2 3.7Å; L633-W681 HydrophobicContact CD1-CZ2 4.48Å; L633-W681 HydrophobicContact CD1-CZ3 4.24Å; L635-W681 HydrophobicContact CB-CZ2 3.81Å; L645-W681 HydrophobicContact CD1-CH2 3.62Å; L645-W681 HydrophobicContact CD1-CZ2 3.44Å; L645-W681 VanDerWaalsContact CD1-CZ2 3.44Å; L645-W681 HydrophobicContact CD2-CH2 4.39Å; W681-F688 HydrophobicContact CD2-CB 3.89Å; W681-F688 HydrophobicContact CE3-CB 3.8Å; W681-F688 HydrophobicContact CG-CB 4.46Å; W681-F688 HydrophobicContact CH2-CB 4.33Å; W681-F688 AromaticContact CH2-CD1 3.83Å; W681-F688 HydrophobicContact CH2-CD1 3.83Å; W681-F688 HydrophobicContact CH2-CG 4.4Å; W681-F688 HydrophobicContact CZ2-CB 4.44Å; W681-F688 HydrophobicContact CZ2-CD1 4.44Å; W681-F688 HydrophobicContact CZ3-CB 4.03Å; W681-F688 AromaticContact CZ3-CD1 3.9Å; W681-F688 HydrophobicContact CZ3-CD1 3.9Å; W681-F688 HydrophobicContact CZ3-CG 4.42Å
682S96.4Very high96.5Very high1 Ų129.8 Ų29.81%0.00715%0.146CC..  trans-71.7144.3165.267.10000110.4P629 D684 N685 K686 Y687P629-S682 WeakPolarHBondContact CG-O 3.42Å; S682-D684 VanDerWaalsContact CB-OD1 3.32Å; S682-D684 WeakPolarHBondContact CB-OD1 3.37Å; S682-D684 PolarHBondContact O-N 2.7Å; S682-D684 VanDerWaalsContact O-N 3.14Å; S682-D684 PolarHBondContact OG-OD1 2.83Å; S682-N685 PolarHBondContact O-N 3.24Å; S682-K686 PolarHBondContact OG-N 2.7Å; S682-Y687 PolarHBondContact N-O 2.95Å; S682-Y687 PolarHBondContact OG-N 3.21Å; S682-Y687 PolarHBondContact OG-O 3.34Å; S682-Y687 VanDerWaalsContact OG-O 3.05Å
683A92.4Very high96.6Very high48 Ų4835.5 Ų35.540%0.39717%0.167SC..THydrogen-bonded Turntrans-59-27.5-177.400000114.1N685 P737A683-N685 VanDerWaalsContact C-N 3.28Å; A683-N685 PolarHBondContact O-N 3.18Å; A683-P737 VanDerWaalsContact CB-O 3.26Å; A683-P737 WeakPolarHBondContact CB-O 3.5Å
684D92.1Very high96.7Very high54 Ų5432.8 Ų32.829%0.28915%0.149SC..THydrogen-bonded Turntrans-83.21.3178.367.7-4.9000114.1S682 K686 Y745S682-D684 VanDerWaalsContact CB-OD1 3.32Å; S682-D684 WeakPolarHBondContact CB-OD1 3.37Å; S682-D684 PolarHBondContact O-N 2.7Å; S682-D684 VanDerWaalsContact O-N 3.14Å; S682-D684 PolarHBondContact OG-OD1 2.83Å; D684-K686 HydrophobicContact CB-CG 4.38Å; D684-K686 PolarHBondContact O-N 3.5Å; D684-K686 PolarHBondContact OD1-N 2.86Å; D684-K686 VanDerWaalsContact OD1-N 3.15Å; D684-K686 VanDerWaalsContact OD2-CD 3.3Å; D684-K686 WeakPolarHBondContact OD2-CD 3.31Å; D684-K686 IonicContact OD2-NZ 3.75Å; D684-Y745 PolarHBondContact OD2-OH 3.12Å
685N92.1Very high96.7Very high46 Ų4630.2 Ų30.225%0.24614%0.142CC..SBendtrans65.49.1-179.8-46.7-91.1000115.2P629 N630 S682 A683P629-N685 WeakPolarHBondContact CB-OD1 3.26Å; P629-N685 WeakPolarHBondContact CD-OD1 3.42Å; P629-N685 VanDerWaalsContact N-OD1 3.16Å; N630-N685 WeakPolarHBondContact CB-OD1 3.39Å; N630-N685 PolarHBondContact N-OD1 2.87Å; N630-N685 PolarHBondContact OD1-OD1 2.72Å; S682-N685 PolarHBondContact O-N 3.24Å; A683-N685 VanDerWaalsContact C-N 3.28Å; A683-N685 PolarHBondContact O-N 3.18Å
686K91.4Very high96.7Very high112 Ų11232 Ų3249%0.48715%0.149SC..SBendtrans-83.5-32.9-177.1-64.6-175.2-169.4166.40113S682 D684S682-K686 PolarHBondContact OG-N 2.7Å; D684-K686 HydrophobicContact CB-CG 4.38Å; D684-K686 PolarHBondContact O-N 3.5Å; D684-K686 PolarHBondContact OD1-N 2.86Å; D684-K686 VanDerWaalsContact OD1-N 3.15Å; D684-K686 VanDerWaalsContact OD2-CD 3.3Å; D684-K686 WeakPolarHBondContact OD2-CD 3.31Å; D684-K686 IonicContact OD2-NZ 3.75Å
687Y95.6Very high96.7Very high16 Ų1632 Ų326%0.06315%0.149CC..EExtended strand (participates in β ladder)trans-131.2152.7-170.6-54.6-69.3000111.7S682 I699 W700 C720 Y745 W761 P763S682-Y687 PolarHBondContact N-O 2.95Å; S682-Y687 PolarHBondContact OG-N 3.21Å; S682-Y687 PolarHBondContact OG-O 3.34Å; S682-Y687 VanDerWaalsContact OG-O 3.05Å; Y687-I699 HydrophobicContact CD1-CG2 4.14Å; Y687-I699 HydrophobicContact CG-CG2 4.14Å; Y687-W700 WeakPolarHBondContact CA-O 3.38Å; Y687-C720 HydrophobicContact CD1-CB 4.27Å; Y687-C720 HydrophobicContact CE1-CB 4.09Å; Y687-Y745 HydrophobicContact CD2-CE1 4.31Å; Y687-Y745 HydrophobicContact CD2-CE2 4.07Å; Y687-Y745 AromaticContact CD2-CZ 3.72Å; Y687-Y745 AromaticContact CE2-CE2 3.99Å; Y687-Y745 HydrophobicContact CE2-CE2 3.99Å; Y687-Y745 AromaticContact CE2-CZ 3.83Å; Y687-Y745 WeakPolarHBondContact CE2-OH 3.42Å; Y687-W761 AromaticContact CD1-CH2 3.96Å; Y687-W761 HydrophobicContact CD1-CH2 3.96Å; Y687-W761 HydrophobicContact CD1-CZ3 4.39Å; Y687-W761 HydrophobicContact CD2-CH2 4.12Å; Y687-W761 AromaticContact CD2-CZ3 3.8Å; Y687-W761 HydrophobicContact CD2-CZ3 3.8Å; Y687-W761 AromaticContact CE1-CH2 3.89Å; Y687-W761 HydrophobicContact CE1-CH2 3.89Å; Y687-W761 HydrophobicContact CE2-CH2 4.04Å; Y687-W761 AromaticContact CE2-CZ3 3.94Å; Y687-W761 HydrophobicContact CE2-CZ3 3.94Å; Y687-W761 HydrophobicContact CG-CH2 4.08Å; Y687-W761 HydrophobicContact CG-CZ3 4.04Å; Y687-W761 AromaticContact CZ-CH2 3.93Å; Y687-P763 HydrophobicContact CE2-CG 4.17Å; Y687-P763 WeakPolarHBondContact OH-CG 3.42Å
688F97.5Very high96.6Very high4 Ų428.7 Ų28.72%0.01814%0.137CC..EExtended strand (participates in β ladder)trans-133.7155165.265.4-91000110.2L635 W643 L645 D680 W681 T690 I699 W700 V717L635-F688 HydrophobicContact CD1-CD2 3.96Å; L635-F688 HydrophobicContact CD1-CE2 3.85Å; L635-F688 HydrophobicContact CD1-CZ 4.34Å; L635-F688 HydrophobicContact CD2-CB 3.82Å; L635-F688 HydrophobicContact CD2-CD2 3.5Å; L635-F688 VanDerWaalsContact CD2-CD2 3.5Å; L635-F688 HydrophobicContact CD2-CE2 4.24Å; L635-F688 HydrophobicContact CD2-CG 3.82Å; L635-F688 HydrophobicContact CG-CD2 4.41Å; W643-F688 HydrophobicContact CD2-CE2 4.16Å; W643-F688 HydrophobicContact CD2-CZ 4.13Å; W643-F688 HydrophobicContact CE3-CE2 4.36Å; W643-F688 HydrophobicContact CE3-CZ 4.01Å; W643-F688 AromaticContact CH2-CZ 3.92Å; W643-F688 HydrophobicContact CH2-CZ 3.92Å; W643-F688 AromaticContact CZ2-CZ 3.97Å; W643-F688 HydrophobicContact CZ2-CZ 3.97Å; W643-F688 AromaticContact CZ3-CZ 3.92Å; W643-F688 HydrophobicContact CZ3-CZ 3.92Å; L645-F688 HydrophobicContact CD2-CE1 4.33Å; D680-F688 CarbonylContact O-C 3.55Å; D680-F688 VanDerWaalsContact O-CA 3.26Å; D680-F688 WeakPolarHBondContact O-CA 3.41Å; D680-F688 WeakPolarHBondContact O-CB 3.2Å; W681-F688 HydrophobicContact CD2-CB 3.89Å; W681-F688 HydrophobicContact CE3-CB 3.8Å; W681-F688 HydrophobicContact CG-CB 4.46Å; W681-F688 HydrophobicContact CH2-CB 4.33Å; W681-F688 AromaticContact CH2-CD1 3.83Å; W681-F688 HydrophobicContact CH2-CD1 3.83Å; W681-F688 HydrophobicContact CH2-CG 4.4Å; W681-F688 HydrophobicContact CZ2-CB 4.44Å; W681-F688 HydrophobicContact CZ2-CD1 4.44Å; W681-F688 HydrophobicContact CZ3-CB 4.03Å; W681-F688 AromaticContact CZ3-CD1 3.9Å; W681-F688 HydrophobicContact CZ3-CD1 3.9Å; W681-F688 HydrophobicContact CZ3-CG 4.42Å; F688-T690 HydrophobicContact CD2-CG2 4.26Å; F688-T690 HydrophobicContact CE2-CG2 4.21Å; F688-I699 WeakPolarHBondContact O-CA 3.21Å; F688-W700 HydrophobicContact CD1-CB 4.01Å; F688-W700 HydrophobicContact CD2-CB 3.94Å; F688-W700 AromaticContact CD2-CD1 3.69Å; F688-W700 HydrophobicContact CD2-CG 4.06Å; F688-W700 HydrophobicContact CE1-CB 3.55Å; F688-W700 HydrophobicContact CE1-CG 4.39Å; F688-W700 HydrophobicContact CE2-CB 3.48Å; F688-W700 VanDerWaalsContact CE2-CB 3.48Å; F688-W700 AromaticContact CE2-CD1 3.36Å; F688-W700 HydrophobicContact CE2-CD2 4.31Å; F688-W700 AromaticContact CE2-CG 3.44Å; F688-W700 HydrophobicContact CE2-CG 3.44Å; F688-W700 VanDerWaalsContact CE2-CG 3.44Å; F688-W700 HydrophobicContact CG-CB 4.19Å; F688-W700 HydrophobicContact CZ-CB 3.28Å; F688-W700 HydrophobicContact CZ-CD2 4.42Å; F688-W700 AromaticContact CZ-CG 3.65Å; F688-W700 HydrophobicContact CZ-CG 3.65Å; F688-W700 PolarHBondContact N-O 3.47Å; F688-W700 PolarHBondContact O-N 2.99Å; F688-V717 HydrophobicContact CE1-CG1 3.76Å; F688-V717 HydrophobicContact CZ-CG1 3.92Å
689V98.1Very high96.5Very high0 Ų028.7 Ų28.70%014%0.136CC..EExtended strand (participates in β ladder)trans-114.2145.6-179.465.10000110.6C679 D680 V697 I698 I699 V733 I735 L747C679-V689 WeakPolarHBondContact CA-O 3.36Å; C679-V689 VanDerWaalsContact CB-O 3.27Å; C679-V689 WeakPolarHBondContact CB-O 3.49Å; D680-V689 HydrophobicContact CB-CG1 4.05Å; D680-V689 PolarHBondContact N-O 2.98Å; D680-V689 PolarHBondContact O-N 3.17Å; V689-V697 HydrophobicContact CG2-CG1 3.47Å; V689-V697 VanDerWaalsContact CG2-CG1 3.47Å; V689-I698 WeakPolarHBondContact CA-O 3.14Å; V689-I698 WeakPolarHBondContact CG2-O 3.2Å; V689-I699 HydrophobicContact CB-CG1 4.25Å; V689-I699 HydrophobicContact CG2-CG1 4.12Å; V689-V733 HydrophobicContact CB-CG2 4.47Å; V689-V733 HydrophobicContact CG1-CB 4.42Å; V689-V733 HydrophobicContact CG1-CG1 3.79Å; V689-V733 HydrophobicContact CG1-CG2 3.7Å; V689-V733 HydrophobicContact CG2-CG2 3.89Å; V689-I735 HydrophobicContact CB-CD1 3.94Å; V689-I735 HydrophobicContact CB-CG1 4.33Å; V689-I735 HydrophobicContact CG1-CD1 3.58Å; V689-I735 HydrophobicContact CG1-CG1 3.63Å; V689-L747 HydrophobicContact CB-CD2 4.26Å; V689-L747 HydrophobicContact CG1-CD2 4.41Å; V689-L747 HydrophobicContact CG2-CD2 3.96Å
690T98.4Very high96.4Very high0 Ų029.2 Ų29.20%014%0.138CC..EExtended strand (participates in β ladder)trans-123.6141.7168.9590000110.4V637 H672 I676 C679 F688 V697 I698 W700V637-T690 HydrophobicContact CG1-CG2 4.02Å; H672-T690 PolarHBondContact NE2-OG1 2.8Å; I676-T690 HydrophobicContact CG2-CG2 4.42Å; C679-T690 HydrophobicContact CB-CG2 4.43Å; F688-T690 HydrophobicContact CD2-CG2 4.26Å; F688-T690 HydrophobicContact CE2-CG2 4.21Å; T690-V697 WeakPolarHBondContact O-CA 3.33Å; T690-I698 PolarHBondContact N-O 2.86Å; T690-I698 PolarHBondContact O-N 2.85Å; T690-W700 PolarHBondContact OG1-NE1 3.23Å
691S98.3Very high96.1Very high0 Ų028.3 Ų28.30%013%0.134CC..EExtended strand (participates in β ladder)trans-126.5141.8175.758.90000110.5I676 W677 S678 V733I676-S691 CarbonylContact C-O 3.49Å; I676-S691 VanDerWaalsContact CG2-O 3.3Å; I676-S691 WeakPolarHBondContact CG2-O 3.39Å; W677-S691 PolarHBondContact N-O 3.09Å; S678-S691 WeakPolarHBondContact CB-OG 3.46Å; S678-S691 PolarHBondContact N-O 3.33Å; S678-S691 PolarHBondContact O-N 3.01Å; S678-S691 PolarHBondContact O-OG 3.49Å; S678-S691 VanDerWaalsContact O-OG 3.06Å; S691-V733 WeakPolarHBondContact OG-CG1 3.31Å
692S98.4Very high95.5Very high0 Ų031 Ų310%015%0.147CC..EExtended strand (participates in β ladder)trans-138.5156.4-169.8177.30000113.5H672 R674 I675 D694 K695 K696 A730H672-S692 WeakPolarHBondContact ND1-CB 3.48Å; R674-S692 PolarHBondContact O-OG 3.4Å; I675-S692 WeakPolarHBondContact O-CA 3.4Å; I675-S692 WeakPolarHBondContact O-CB 3.42Å; I675-S692 PolarHBondContact O-OG 2.69Å; S692-D694 WeakPolarHBondContact CB-OD1 3.11Å; S692-D694 PolarHBondContact O-N 3.19Å; S692-D694 VanDerWaalsContact O-N 3.08Å; S692-D694 PolarHBondContact OG-N 3.33Å; S692-D694 PolarHBondContact OG-OD1 2.55Å; S692-K695 PolarHBondContact O-N 2.8Å; S692-K696 PolarHBondContact N-O 3.47Å; S692-K696 VanDerWaalsContact N-O 3.15Å; S692-A730 CarbonylContact C-O 3.52Å; S692-A730 PolarHBondContact N-O 2.77Å; S692-A730 PolarHBondContact O-N 3.21Å; S692-A730 VanDerWaalsContact O-N 3.16Å
693R98.3Very high93.8Very high125 Ų12534 Ų3447%0.47217%0.172SC..THydrogen-bonded Turntrans-56.2-19.1169.7-172.7170.4-174.7-170.81.8113.8R674 I675 K695 S729R674-R693 HydrophobicContact CB-CB 3.85Å; R674-R693 HydrophobicContact CB-CG 4.37Å; I675-R693 HydrophobicContact CB-CB 4.41Å; I675-R693 PolarHBondContact O-N 3.28Å; R693-K695 PolarHBondContact O-N 2.98Å; R693-S729 WeakPolarHBondContact CA-OG 3.5Å
694D97.6Very high92Very high19 Ų1934.2 Ų34.210%0.10218%0.178CC..THydrogen-bonded Turntrans-79.812.7174.971.5-1000114.1H672 T673 R674 S692 K696H672-D694 VanDerWaalsContact CA-OD2 3.27Å; H672-D694 WeakPolarHBondContact CA-OD2 3.39Å; H672-D694 IonicContact ND1-OD1 3.78Å; H672-D694 PolarHBondContact ND1-OD1 3.15Å; H672-D694 IonicContact ND1-OD2 3.72Å; T673-D694 PolarHBondContact N-OD2 3.12Å; T673-D694 VanDerWaalsContact OG1-CB 3.23Å; T673-D694 WeakPolarHBondContact OG1-CB 3.3Å; T673-D694 PolarHBondContact OG1-OD2 3.26Å; R674-D694 HydrophobicContact CB-CB 3.9Å; R674-D694 HydrophobicContact CG-CB 3.84Å; S692-D694 WeakPolarHBondContact CB-OD1 3.11Å; S692-D694 PolarHBondContact O-N 3.19Å; S692-D694 VanDerWaalsContact O-N 3.08Å; S692-D694 PolarHBondContact OG-N 3.33Å; S692-D694 PolarHBondContact OG-OD1 2.55Å; D694-K696 PolarHBondContact O-N 2.59Å; D694-K696 VanDerWaalsContact OD1-CB 3.26Å; D694-K696 WeakPolarHBondContact OD1-CB 2.76Å; D694-K696 PolarHBondContact OD1-N 3.32Å; D694-K696 VanDerWaalsContact OD1-N 3.15Å
695K97.9Very high89.8Confident85 Ų8536.2 Ų36.237%0.3720%0.197SC..SBendtrans72.87177.4-41.4-179.1168.4-160.50114.3S692 R693 D725 V726 G727 D728S692-K695 PolarHBondContact O-N 2.8Å; R693-K695 PolarHBondContact O-N 2.98Å; K695-D725 WeakPolarHBondContact O-CA 3.49Å; K695-V726 WeakPolarHBondContact O-CG2 3.4Å; K695-V726 PolarHBondContact O-N 2.91Å; K695-G727 WeakPolarHBondContact CD-O 3.35Å; K695-G727 WeakPolarHBondContact CE-O 3.19Å; K695-G727 PolarHBondContact NZ-O 2.91Å; K695-D728 VanDerWaalsContact CA-O 3.31Å; K695-D728 WeakPolarHBondContact CA-O 3.33Å; K695-D728 WeakPolarHBondContact CB-O 3.4Å
696K97.4Very high87.2Confident58 Ų5837.6 Ų37.625%0.25222%0.221SC..EExtended strand (participates in β ladder)trans-98.9142.2-176.8-60.4173.3177.8-177.90112.1H672 S692 D694 V723 L724H672-K696 PolarHBondContact CE1-O 3.28Å; S692-K696 PolarHBondContact N-O 3.47Å; S692-K696 VanDerWaalsContact N-O 3.15Å; D694-K696 PolarHBondContact O-N 2.59Å; D694-K696 VanDerWaalsContact OD1-CB 3.26Å; D694-K696 WeakPolarHBondContact OD1-CB 2.76Å; D694-K696 PolarHBondContact OD1-N 3.32Å; D694-K696 VanDerWaalsContact OD1-N 3.15Å; K696-V723 HydrophobicContact CB-CG1 3.85Å; K696-V723 HydrophobicContact CD-CG1 3.59Å; K696-V723 HydrophobicContact CG-CG1 3.61Å; K696-L724 CarbonylContact C-O 3.47Å; K696-L724 VanDerWaalsContact CA-O 3.29Å; K696-L724 WeakPolarHBondContact CA-O 3.43Å
697V97.8Very high84.5Confident0 Ų037.9 Ų37.90%023%0.233CC..EExtended strand (participates in β ladder)trans-121132.2167.1-178.30000108.6V689 T690 L724 V726 A730 V749 W773V689-V697 HydrophobicContact CG2-CG1 3.47Å; V689-V697 VanDerWaalsContact CG2-CG1 3.47Å; T690-V697 WeakPolarHBondContact O-CA 3.33Å; V697-L724 HydrophobicContact CB-CB 4.27Å; V697-L724 HydrophobicContact CB-CD2 4.32Å; V697-L724 PolarHBondContact N-O 3.35Å; V697-L724 PolarHBondContact O-N 2.93Å; V697-V726 HydrophobicContact CG2-CG1 4.03Å; V697-A730 HydrophobicContact CG2-CB 4.09Å; V697-V749 HydrophobicContact CG2-CG1 3.94Å; V697-V749 HydrophobicContact CG2-CG2 4.16Å; V697-W773 HydrophobicContact CG1-CH2 4.23Å
698I96.5Very high81.5Confident0 Ų042.1 Ų42.10%027%0.271CS..EExtended strand (participates in β ladder)trans-137.3135.4-173.8-54.2176.2000109.5V671 V689 T690 W700 S719 V723V671-I698 HydrophobicContact CB-CD1 3.75Å; V671-I698 HydrophobicContact CG1-CD1 3.37Å; V689-I698 WeakPolarHBondContact CA-O 3.14Å; V689-I698 WeakPolarHBondContact CG2-O 3.2Å; T690-I698 PolarHBondContact N-O 2.86Å; T690-I698 PolarHBondContact O-N 2.85Å; I698-W700 HydrophobicContact CB-CZ2 4.23Å; I698-W700 HydrophobicContact CD1-CZ2 4.2Å; I698-W700 HydrophobicContact CG2-CD2 4.2Å; I698-W700 HydrophobicContact CG2-CZ2 3.83Å; I698-W700 PolarHBondContact O-NE1 3.14Å; I698-S719 WeakPolarHBondContact CG2-OG 3.41Å; I698-V723 HydrophobicContact CD1-CG2 4.26Å; I698-V723 HydrophobicContact CG1-CG1 4.45Å; I698-V723 HydrophobicContact CG1-CG2 4.35Å
699I96.4Very high78.6Confident2 Ų246.7 Ų46.71%0.0130%0.299CS..EExtended strand (participates in β ladder)trans-100.8137.7171.7-63171.8000109.8Y687 F688 V689 C720 S721 L747 W761 W773Y687-I699 HydrophobicContact CD1-CG2 4.14Å; Y687-I699 HydrophobicContact CG-CG2 4.14Å; F688-I699 WeakPolarHBondContact O-CA 3.21Å; V689-I699 HydrophobicContact CB-CG1 4.25Å; V689-I699 HydrophobicContact CG2-CG1 4.12Å; I699-C720 PolarHBondContact O-N 3.23Å; I699-S721 PolarHBondContact N-OG 2.93Å; I699-S721 PolarHBondContact O-N 2.84Å; I699-L747 HydrophobicContact CD1-CD1 4.43Å; I699-L747 HydrophobicContact CD1-CD2 4.16Å; I699-W761 HydrophobicContact CB-CZ2 4.34Å; I699-W761 HydrophobicContact CD1-CB 3.86Å; I699-W761 HydrophobicContact CD1-CD2 3.2Å; I699-W761 HydrophobicContact CD1-CE3 3.46Å; I699-W761 VanDerWaalsContact CD1-CE3 3.46Å; I699-W761 HydrophobicContact CD1-CG 3.37Å; I699-W761 HydrophobicContact CD1-CH2 4.48Å; I699-W761 HydrophobicContact CD1-CZ2 4.31Å; I699-W761 HydrophobicContact CD1-CZ3 4.1Å; I699-W761 HydrophobicContact CG1-CD2 4.49Å; I699-W761 HydrophobicContact CG2-CE3 4.4Å; I699-W761 HydrophobicContact CG2-CH2 3.73Å; I699-W761 HydrophobicContact CG2-CZ2 4Å; I699-W761 HydrophobicContact CG2-CZ3 3.95Å; I699-W773 HydrophobicContact CD1-CH2 3.36Å; I699-W773 HydrophobicContact CD1-CZ2 3.69Å; I699-W773 HydrophobicContact CD1-CZ3 4.16Å; I699-W773 HydrophobicContact CG1-CH2 3.78Å; I699-W773 HydrophobicContact CG1-CZ2 3.92Å
700W94.9Very high75.4Confident10 Ų1049.6 Ų49.64%0.03833%0.329CS..EExtended strand (participates in β ladder)trans-124.1149.8-175.8-51.884.8000110W643 T665 V671 Y687 F688 T690 I698 V717 T718W643-W700 HydrophobicContact CZ2-CD2 4.14Å; W643-W700 AromaticContact CZ2-CE3 3.76Å; W643-W700 HydrophobicContact CZ2-CE3 3.76Å; W643-W700 HydrophobicContact CZ2-CZ3 4.03Å; W643-W700 AromaticContact NE1-CD2 3.76Å; W643-W700 AromaticContact NE1-CE2 3.48Å; W643-W700 AromaticContact NE1-CE3 3.91Å; W643-W700 AromaticContact NE1-CH2 3.55Å; W643-W700 AromaticContact NE1-CZ2 3.39Å; W643-W700 AromaticContact NE1-CZ3 3.81Å; T665-W700 HydrophobicContact CG2-CH2 4.49Å; V671-W700 HydrophobicContact CB-CH2 4.11Å; V671-W700 HydrophobicContact CG2-CH2 3.69Å; V671-W700 HydrophobicContact CG2-CZ3 4.42Å; Y687-W700 WeakPolarHBondContact CA-O 3.38Å; F688-W700 HydrophobicContact CD1-CB 4.01Å; F688-W700 HydrophobicContact CD2-CB 3.94Å; F688-W700 AromaticContact CD2-CD1 3.69Å; F688-W700 HydrophobicContact CD2-CG 4.06Å; F688-W700 HydrophobicContact CE1-CB 3.55Å; F688-W700 HydrophobicContact CE1-CG 4.39Å; F688-W700 HydrophobicContact CE2-CB 3.48Å; F688-W700 VanDerWaalsContact CE2-CB 3.48Å; F688-W700 AromaticContact CE2-CD1 3.36Å; F688-W700 HydrophobicContact CE2-CD2 4.31Å; F688-W700 AromaticContact CE2-CG 3.44Å; F688-W700 HydrophobicContact CE2-CG 3.44Å; F688-W700 VanDerWaalsContact CE2-CG 3.44Å; F688-W700 HydrophobicContact CG-CB 4.19Å; F688-W700 HydrophobicContact CZ-CB 3.28Å; F688-W700 HydrophobicContact CZ-CD2 4.42Å; F688-W700 AromaticContact CZ-CG 3.65Å; F688-W700 HydrophobicContact CZ-CG 3.65Å; F688-W700 PolarHBondContact N-O 3.47Å; F688-W700 PolarHBondContact O-N 2.99Å; T690-W700 PolarHBondContact OG1-NE1 3.23Å; I698-W700 HydrophobicContact CB-CZ2 4.23Å; I698-W700 HydrophobicContact CD1-CZ2 4.2Å; I698-W700 HydrophobicContact CG2-CD2 4.2Å; I698-W700 HydrophobicContact CG2-CZ2 3.83Å; I698-W700 PolarHBondContact O-NE1 3.14Å; W700-V717 HydrophobicContact CB-CG1 4.21Å; W700-T718 WeakPolarHBondContact CA-O 3.01Å
701G92.1Very high72.3Confident1 Ų159.7 Ų59.71%0.0138%0.376CS..EExtended strand (participates in β ladder)trans-170.9-174.2176.800000111V717 T718 C720G701-V717 CarbonylContact O-C 3.49Å; G701-V717 WeakPolarHBondContact O-CA 3.37Å; G701-T718 PolarHBondContact N-O 3.5Å; G701-T718 PolarHBondContact O-N 2.81Å; G701-T718 VanDerWaalsContact O-O 3.13Å; G701-C720 VanDerWaalsContact CA-SG 3.55Å; G701-C720 PolarHBondContact N-SG 2.84Å
702H85.3Confident69.4Low70 Ų7063.4 Ų63.432%0.32441%0.414SS..EExtended strand (participates in β ladder)trans-79135.9177.6-65.387.1000111.7Y662 G704Y662-H702 AromaticContact CE1-NE2 3.58Å; Y662-H702 AromaticContact CZ-NE2 3.66Å; Y662-H702 PolarHBondContact OH-NE2 2.98Å; H702-G704 PolarHBondContact O-N 3.27Å
703A61.8Low66.5Low64 Ų6471.3 Ų71.353%0.52945%0.451SS..THydrogen-bonded Turntrans-62.8116.3174.100000110.8R716 T718A703-R716 PolarHBondContact N-O 2.99Å; A703-T718 HydrophobicContact CB-CG2 4.45Å
704G54.5Low63.9Low52 Ų5273.3 Ų73.354%0.53647%0.471SS..THydrogen-bonded Turntrans103.737.616800000117.9H702 G706 V707H702-G704 PolarHBondContact O-N 3.27Å; G704-G706 PolarHBondContact O-N 2.68Å; G704-V707 PolarHBondContact O-N 3.33Å
705S44.6Very low61.8Low97 Ų9775 Ų7568%0.67849%0.487SS*.THydrogen-bonded Turntrans-6726.6176.786.80000116
706G39.4Very low60.7Low74 Ų7479.9 Ų79.976%0.76350%0.504SS*.THydrogen-bonded Turntrans-129.3-5175.900000115.2G704G704-G706 PolarHBondContact O-N 2.68Å
707V34Very low60.3Low119 Ų11978 Ų7872%0.72150%0.497SS*.SBendtrans-136.8128.8177.3-172.80000109.5G704 V709G704-V707 PolarHBondContact O-N 3.33Å; V707-V709 PolarHBondContact O-N 2.95Å
708A32.4Very low59.8Low105 Ų10580.3 Ų80.387%0.86851%0.511SS*.  trans-57.3107.1175.800000110.2
709V35.7Very low59.5Low100 Ų10082.6 Ų82.661%0.60653%0.527SS*.  trans-86.1123170.1-173.50000107.3V707V707-V709 PolarHBondContact O-N 2.95Å
710G31.5Very low59.1Low61 Ų6184.3 Ų84.363%0.62954%0.539SS*.  trans-60.3148.2174.900000111.7G712G710-G712 PolarHBondContact O-N 3.22Å
711E34.3Very low58.8Low212 Ų21284.5 Ų84.599%0.99154%0.542SS*.THydrogen-bonded Turntrans-53.3107.8176.7-63.8179.3157.300110.5
712G36.9Very low58.7Low78 Ų7887 Ų8780%0.80456%0.559SS**THydrogen-bonded Turntrans158.1-17.1172.400000118.8G710G710-G712 PolarHBondContact O-N 3.22Å
713E36.7Very low59Low165 Ų16586.7 Ų86.777%0.77156%0.562SS**SBendtrans-107.2132.3178.9-70.8-171.2160.500112.4A715E713-A715 PolarHBondContact O-N 2.94Å
714D43.4Very low60.6Low168 Ų16884.5 Ų84.590%0.89854%0.541SS*.  trans-53.2104.2177.4-97.5-26000110.5R716D714-R716 PolarHBondContact O-N 3.01Å
715A53.6Low62.6Low53 Ų5386.9 Ų86.944%0.43854%0.542SS..  trans-65.496.8179.300000109.6E713 V717E713-A715 PolarHBondContact O-N 2.94Å; A715-V717 PolarHBondContact O-N 3.07Å
716R75.8Confident65.1Low189 Ų18982.7 Ų82.771%0.71351%0.512SS*.  trans-73.2122.6-177.4-169.3175.8-180179.20.1110.1A703 D714 T718A703-R716 PolarHBondContact N-O 2.99Å; D714-R716 PolarHBondContact O-N 3.01Å; R716-T718 HydrophobicContact CG-CG2 4.21Å; R716-T718 PolarHBondContact O-N 3.35Å
717V88.1Confident67.8Low18 Ų1881.5 Ų81.511%0.10950%0.5CS..EExtended strand (participates in β ladder)trans-71.4125.3170.8178.60000108.8W643 L645 Y662 A663 F688 W700 G701 A715W643-V717 HydrophobicContact CH2-CB 4.03Å; W643-V717 HydrophobicContact CH2-CG1 3.65Å; W643-V717 HydrophobicContact CZ2-CG1 4.12Å; L645-V717 HydrophobicContact CD2-CG2 4.22Å; Y662-V717 HydrophobicContact CE1-CG2 4.3Å; A663-V717 HydrophobicContact CB-CB 4.31Å; A663-V717 HydrophobicContact CB-CG2 3.96Å; F688-V717 HydrophobicContact CE1-CG1 3.76Å; F688-V717 HydrophobicContact CZ-CG1 3.92Å; W700-V717 HydrophobicContact CB-CG1 4.21Å; G701-V717 CarbonylContact O-C 3.49Å; G701-V717 WeakPolarHBondContact O-CA 3.37Å; A715-V717 PolarHBondContact O-N 3.07Å
718T88.7Confident70.9Confident48 Ų4877.9 Ų77.929%0.29448%0.476SS..EExtended strand (participates in β ladder)trans-131.7165.9-179.856.20000110.9W700 G701 A703 R716 C720W700-T718 WeakPolarHBondContact CA-O 3.01Å; G701-T718 PolarHBondContact N-O 3.5Å; G701-T718 PolarHBondContact O-N 2.81Å; G701-T718 VanDerWaalsContact O-O 3.13Å; A703-T718 HydrophobicContact CB-CG2 4.45Å; R716-T718 HydrophobicContact CG-CG2 4.21Å; R716-T718 PolarHBondContact O-N 3.35Å; T718-C720 PolarHBondContact O-N 2.81Å
719S89.1Confident74Confident49 Ų4973 Ų7334%0.34344%0.436SS..EExtended strand (participates in β ladder)trans-67.1127.7170.6-178.40000109.3I698 S721I698-S719 WeakPolarHBondContact CG2-OG 3.41Å; S719-S721 PolarHBondContact OG-O 2.96Å; S719-S721 VanDerWaalsContact OG-O 3.12Å
720C88.3Confident77Confident38 Ų3868.3 Ų68.326%0.25741%0.407SS..  trans-103.4-10.1179.7-64.40000112.5Y687 I699 G701 T718 W761Y687-C720 HydrophobicContact CD1-CB 4.27Å; Y687-C720 HydrophobicContact CE1-CB 4.09Å; I699-C720 PolarHBondContact O-N 3.23Å; G701-C720 VanDerWaalsContact CA-SG 3.55Å; G701-C720 PolarHBondContact N-SG 2.84Å; T718-C720 PolarHBondContact O-N 2.81Å; C720-W761 HydrophobicContact CB-CH2 4.39Å; C720-W761 HydrophobicContact CB-CZ2 4.24Å
721S88.8Confident80.2Confident14 Ų1466.1 Ų66.110%0.09838%0.382CS..SBendtrans-114.5160.1178.7710000112.5I699 S719 W761 D772I699-S721 PolarHBondContact N-OG 2.93Å; I699-S721 PolarHBondContact O-N 2.84Å; S719-S721 PolarHBondContact OG-O 2.96Å; S719-S721 VanDerWaalsContact OG-O 3.12Å; S721-W761 VanDerWaalsContact CB-NE1 3.33Å; S721-D772 WeakPolarHBondContact CA-OD2 3.49Å; S721-D772 WeakPolarHBondContact CB-OD2 3.33Å
722S89.9Confident83.2Confident52 Ų5256 Ų5636%0.36434%0.335SS..  trans-64.5154.7156.278.20000109.8L724 D772 W773S722-L724 PolarHBondContact O-N 2.96Å; S722-D772 VanDerWaalsContact CB-OD1 3.22Å; S722-D772 WeakPolarHBondContact CB-OD1 3.47Å; S722-D772 PolarHBondContact N-OD1 2.8Å; S722-D772 PolarHBondContact N-OD2 3.22Å; S722-D772 PolarHBondContact OG-OD1 3.12Å; S722-W773 PolarHBondContact O-NE1 2.83Å
723V92.4Very high86.2Confident65 Ų6552.4 Ų52.439%0.39430%0.297SS..  trans-73.6116179.1176.40000108.8V671 K696 I698V671-V723 HydrophobicContact CG1-CG2 4.29Å; K696-V723 HydrophobicContact CB-CG1 3.85Å; K696-V723 HydrophobicContact CD-CG1 3.59Å; K696-V723 HydrophobicContact CG-CG1 3.61Å; I698-V723 HydrophobicContact CD1-CG2 4.26Å; I698-V723 HydrophobicContact CG1-CG1 4.45Å; I698-V723 HydrophobicContact CG1-CG2 4.35Å
724L95.4Very high89.1Confident18 Ų1844.7 Ų44.79%0.09426%0.262CS..EExtended strand (participates in β ladder)trans-86.9114.6176.3179.667.8000110.1K696 V697 S722 V726 Y759 W773K696-L724 CarbonylContact C-O 3.47Å; K696-L724 VanDerWaalsContact CA-O 3.29Å; K696-L724 WeakPolarHBondContact CA-O 3.43Å; V697-L724 HydrophobicContact CB-CB 4.27Å; V697-L724 HydrophobicContact CB-CD2 4.32Å; V697-L724 PolarHBondContact N-O 3.35Å; V697-L724 PolarHBondContact O-N 2.93Å; S722-L724 PolarHBondContact O-N 2.96Å; L724-V726 HydrophobicContact CD2-CG1 3.82Å; L724-V726 HydrophobicContact CG-CG1 3.85Å; L724-Y759 HydrophobicContact CD1-CD1 4.3Å; L724-Y759 HydrophobicContact CD1-CE1 3.87Å; L724-Y759 HydrophobicContact CD2-CD1 3.96Å; L724-Y759 HydrophobicContact CD2-CD2 3.98Å; L724-Y759 HydrophobicContact CD2-CE1 4.03Å; L724-Y759 HydrophobicContact CD2-CE2 4.02Å; L724-Y759 HydrophobicContact CD2-CG 3.95Å; L724-W773 HydrophobicContact CB-CD2 4.13Å; L724-W773 HydrophobicContact CB-CG 4.34Å; L724-W773 HydrophobicContact CB-CZ2 4.15Å; L724-W773 HydrophobicContact CD1-CB 4.24Å; L724-W773 HydrophobicContact CD1-CD2 4.38Å; L724-W773 HydrophobicContact CD1-CG 4.1Å; L724-W773 HydrophobicContact CD2-CD2 3.91Å; L724-W773 HydrophobicContact CD2-CE3 3.76Å; L724-W773 HydrophobicContact CD2-CG 4.47Å; L724-W773 HydrophobicContact CD2-CH2 4.28Å; L724-W773 HydrophobicContact CD2-CZ2 4.44Å; L724-W773 HydrophobicContact CD2-CZ3 3.94Å; L724-W773 HydrophobicContact CG-CD2 4.37Å
725D96.2Very high91.7Very high101 Ų10137.1 Ų37.154%0.5422%0.221SC..EExtended strand (participates in β ladder)trans-88.5118.4167.7-170.7-25.9000109.4K695 G727K695-D725 WeakPolarHBondContact O-CA 3.49Å; D725-G727 PolarHBondContact OD1-N 2.79Å
726V96.7Very high93.7Very high10 Ų1034.8 Ų34.86%0.06120%0.201CC..  trans-96.68-177.1-62.40000113.6K695 V697 L724 D728 A730 V749 L751 L757 Y759K695-V726 WeakPolarHBondContact O-CG2 3.4Å; K695-V726 PolarHBondContact O-N 2.91Å; V697-V726 HydrophobicContact CG2-CG1 4.03Å; L724-V726 HydrophobicContact CD2-CG1 3.82Å; L724-V726 HydrophobicContact CG-CG1 3.85Å; V726-D728 WeakPolarHBondContact CG2-O 3.3Å; V726-D728 PolarHBondContact O-N 2.82Å; V726-A730 HydrophobicContact CG2-CB 3.9Å; V726-V749 HydrophobicContact CG1-CG1 4.33Å; V726-V749 HydrophobicContact CG2-CG1 4.33Å; V726-L751 HydrophobicContact CB-CD2 4.17Å; V726-L751 HydrophobicContact CG2-CD2 3.55Å; V726-L757 HydrophobicContact CB-CD1 4.06Å; V726-L757 HydrophobicContact CG1-CD1 4.47Å; V726-Y759 HydrophobicContact CG1-CE2 4.06Å
727G96.6Very high94.6Very high49 Ų4928 Ų2851%0.50518%0.182SC..SBendtrans84.8-25.417300000115.2K695 D725K695-G727 WeakPolarHBondContact CD-O 3.35Å; K695-G727 WeakPolarHBondContact CE-O 3.19Å; K695-G727 PolarHBondContact NZ-O 2.91Å; D725-G727 PolarHBondContact OD1-N 2.79Å
728D97.6Very high94.9Very high42 Ų4229.6 Ų29.623%0.22519%0.187CC..SBendtrans-139.6169.9174.7-159.210000112.1K695 V726 A730 L751 N753K695-D728 VanDerWaalsContact CA-O 3.31Å; K695-D728 WeakPolarHBondContact CA-O 3.33Å; K695-D728 WeakPolarHBondContact CB-O 3.4Å; V726-D728 WeakPolarHBondContact CG2-O 3.3Å; V726-D728 PolarHBondContact O-N 2.82Å; D728-A730 PolarHBondContact O-N 2.7Å; D728-L751 HydrophobicContact CB-CB 4.48Å; D728-L751 HydrophobicContact CB-CD1 4.16Å; D728-N753 WeakPolarHBondContact OD2-CB 3.32Å; D728-N753 PolarHBondContact OD2-N 2.94Å
729S98.1Very high95.1Very high4 Ų431 Ų313%0.02819%0.193CC..  trans-56.4116.6179.4170.50000110.7R693 T731 L751 E752R693-S729 WeakPolarHBondContact CA-OG 3.5Å; S729-T731 PolarHBondContact O-N 2.88Å; S729-L751 CarbonylContact O-C 3.55Å; S729-L751 WeakPolarHBondContact O-CA 3.34Å; S729-E752 WeakPolarHBondContact CB-OE2 3.26Å; S729-E752 PolarHBondContact O-N 2.94Å; S729-E752 PolarHBondContact OG-OE2 3.03Å
730A98.4Very high95.1Very high0 Ų028.9 Ų28.90%018%0.178CC..EExtended strand (participates in β ladder)trans-85.1106.6-179.200000109.2S692 V697 V726 D728 V749 L751S692-A730 CarbonylContact C-O 3.52Å; S692-A730 PolarHBondContact N-O 2.77Å; S692-A730 PolarHBondContact O-N 3.21Å; S692-A730 VanDerWaalsContact O-N 3.16Å; V697-A730 HydrophobicContact CG2-CB 4.09Å; V726-A730 HydrophobicContact CG2-CB 3.9Å; D728-A730 PolarHBondContact O-N 2.7Å; A730-V749 HydrophobicContact CB-CG1 3.91Å; A730-L751 HydrophobicContact CB-CD2 4.42Å
731T98.6Very high95Very high16 Ų1631.9 Ų31.910%0.09820%0.199CC..EExtended strand (participates in β ladder)trans-99.7-23.6-171.452.70000113.4W677 S729 G750 E752 V788 V789W677-T731 WeakPolarHBondContact CB-O 3.39Å; S729-T731 PolarHBondContact O-N 2.88Å; T731-G750 PolarHBondContact N-O 3.16Å; T731-G750 PolarHBondContact OG1-O 2.96Å; T731-E752 HydrophobicContact CG2-CB 4.12Å; T731-V788 HydrophobicContact CG2-CG1 3.76Å; T731-V789 WeakPolarHBondContact CB-O 3.5Å; T731-V789 PolarHBondContact OG1-O 3.09Å
732A98.6Very high94.9Very high0 Ų034.5 Ų34.50%021%0.212CC..EExtended strand (participates in β ladder)trans-138.3142.6176.300000110.7V749 G750 V789 L792A732-V749 WeakPolarHBondContact O-CA 3.46Å; A732-G750 PolarHBondContact N-O 3.47Å; A732-G750 PolarHBondContact O-N 3.17Å; A732-V789 HydrophobicContact CB-CG1 4.16Å; A732-L792 HydrophobicContact CB-CB 4.34Å; A732-L792 HydrophobicContact CB-CD1 4.09Å; A732-L792 HydrophobicContact CB-CG 3.87Å
733V98.6Very high94.8Very high1 Ų138.5 Ų38.51%0.00623%0.225CC..EExtended strand (participates in β ladder)trans-141.4142.2171.666.80000110S678 V689 S691 A748 V749S678-V733 PolarHBondContact OG-N 2.89Å; V689-V733 HydrophobicContact CB-CG2 4.47Å; V689-V733 HydrophobicContact CG1-CB 4.42Å; V689-V733 HydrophobicContact CG1-CG1 3.79Å; V689-V733 HydrophobicContact CG1-CG2 3.7Å; V689-V733 HydrophobicContact CG2-CG2 3.89Å; S691-V733 WeakPolarHBondContact OG-CG1 3.31Å; V733-A748 WeakPolarHBondContact CA-O 3.29Å; V733-V749 HydrophobicContact CG2-CG2 4.29Å
734S98.4Very high94.8Very high4 Ų435.6 Ų35.63%0.02821%0.207CC..EExtended strand (participates in β ladder)trans-147.2137.8170.9-169.10000111.7D680 A748 W794D680-S734 WeakPolarHBondContact OD2-CA 3.17Å; D680-S734 WeakPolarHBondContact OD2-CB 3.35Å; D680-S734 PolarHBondContact OD2-OG 2.82Å; S734-A748 PolarHBondContact N-O 3.02Å; S734-A748 PolarHBondContact O-N 3Å; S734-W794 PolarHBondContact O-NE1 3.3Å; S734-W794 VanDerWaalsContact OG-CD1 3.22Å
735I97.6Very high94.8Very high8 Ų835.9 Ų35.94%0.04121%0.207CC..EExtended strand (participates in β ladder)trans-93.5131.8178.5-58.1172.5000108.4D680 V689 Y745 L747D680-I735 HydrophobicContact CB-CG1 4.48Å; D680-I735 PolarHBondContact OD2-N 2.84Å; V689-I735 HydrophobicContact CB-CD1 3.94Å; V689-I735 HydrophobicContact CB-CG1 4.33Å; V689-I735 HydrophobicContact CG1-CD1 3.58Å; V689-I735 HydrophobicContact CG1-CG1 3.63Å; I735-Y745 HydrophobicContact CG2-CD1 4.49Å; I735-L747 HydrophobicContact CG1-CD2 3.88Å; I735-L747 HydrophobicContact CG1-CG 4.04Å
736C96.9Very high94.8Very high4 Ų431 Ų313%0.02718%0.181CC..EExtended strand (participates in β ladder)trans-62.7131.5176.5-167.80000109.5F738 L746 W794C736-F738 PolarHBondContact O-N 3.31Å; C736-F738 VanDerWaalsContact O-N 3.12Å; C736-L746 HydrophobicContact CB-CB 3.77Å; C736-L746 HydrophobicContact CB-CD2 4.29Å; C736-L746 HydrophobicContact CB-CG 4.24Å; C736-L746 WeakPolarHBondContact CB-O 3.19Å; C736-L746 PolarHBondContact N-O 3.13Å; C736-W794 HydrophobicContact CB-CD2 4.02Å; C736-W794 HydrophobicContact CB-CE3 4.46Å; C736-W794 HydrophobicContact CB-CG 4.35Å; C736-W794 HydrophobicContact CB-CZ2 4.15Å
737P94.4Very high94.8Very high47 Ų4730.6 Ų30.631%0.30518%0.178SC..EExtended strand (participates in β ladder)trans-67.9-10.5178.724.4-31.7000113.1A683 W794A683-P737 VanDerWaalsContact CB-O 3.26Å; A683-P737 WeakPolarHBondContact CB-O 3.5Å; P737-W794 VanDerWaalsContact CD-CB 3.42Å; P737-W794 HydrophobicContact CG-CB 4.24Å
738F93.9Very high94.9Very high51 Ų5128.2 Ų28.222%0.22415%0.154CC..EExtended strand (participates in β ladder)trans-115.4138.6179.9-50.6-72.2000110.2C736 R797 L798 V815C736-F738 PolarHBondContact O-N 3.31Å; C736-F738 VanDerWaalsContact O-N 3.12Å; F738-R797 VanDerWaalsContact CE2-C 3.46Å; F738-L798 HydrophobicContact CB-CD2 3.96Å; F738-L798 HydrophobicContact CD1-CD1 4.09Å; F738-L798 HydrophobicContact CD1-CD2 3.78Å; F738-L798 HydrophobicContact CD1-CG 3.7Å; F738-L798 HydrophobicContact CD2-CD2 3.54Å; F738-L798 HydrophobicContact CD2-CG 4Å; F738-L798 HydrophobicContact CE1-CD1 4.19Å; F738-L798 HydrophobicContact CE1-CD2 4.19Å; F738-L798 HydrophobicContact CE1-CG 3.66Å; F738-L798 HydrophobicContact CE2-CD2 3.95Å; F738-L798 HydrophobicContact CE2-CG 3.94Å; F738-L798 HydrophobicContact CG-CD2 3.44Å; F738-L798 VanDerWaalsContact CG-CD2 3.44Å; F738-L798 HydrophobicContact CG-CG 3.89Å; F738-L798 HydrophobicContact CZ-CD2 4.27Å; F738-L798 HydrophobicContact CZ-CG 3.79Å; F738-V815 HydrophobicContact CB-CG1 4.47Å; F738-V815 HydrophobicContact CD2-CG1 3.66Å; F738-V815 HydrophobicContact CE2-CG1 4.4Å; F738-V815 HydrophobicContact CG-CG1 4.42Å
739L91.8Very high95Very high79 Ų7926.2 Ų26.241%0.41414%0.144SC..EExtended strand (participates in β ladder)trans-76.1151.1174.3-67.3173.7000110.6S744 Y745L739-S744 WeakPolarHBondContact CD2-O 3.2Å; L739-Y745 HydrophobicContact CD2-CD1 3.66Å; L739-Y745 HydrophobicContact CD2-CD2 4.36Å; L739-Y745 HydrophobicContact CD2-CE1 3.75Å; L739-Y745 HydrophobicContact CD2-CE2 4.45Å; L739-Y745 HydrophobicContact CD2-CG 3.98Å
740C89.6Confident95Very high4 Ų426 Ų263%0.02714%0.142CC..  trans-68.5166.7167.7-67.10000111.3D742 H743 S744 K760C740-D742 WeakPolarHBondContact CB-OD1 3.14Å; C740-D742 PolarHBondContact O-N 3.05Å; C740-D742 VanDerWaalsContact O-N 3.17Å; C740-H743 WeakPolarHBondContact O-CA 3.24Å; C740-H743 PolarHBondContact O-N 3.23Å; C740-S744 WeakPolarHBondContact CB-OG 3.28Å; C740-S744 PolarHBondContact N-O 3.31Å; C740-K760 WeakPolarHBondContact SG-CE 3.26Å
741S85.6Confident95Very high100 Ų10026.1 Ų26.170%0.69914%0.143SC*.THydrogen-bonded Turntrans-60.2-24.5-179.852.50000114H743S741-H743 VanDerWaalsContact C-N 3.32Å
742D86.8Confident95Very high69 Ų6929.1 Ų29.137%0.36916%0.156SC..THydrogen-bonded Turntrans-89.99.2175.861.34.1000113.8C740 S744 K760C740-D742 WeakPolarHBondContact CB-OD1 3.14Å; C740-D742 PolarHBondContact O-N 3.05Å; C740-D742 VanDerWaalsContact O-N 3.17Å; D742-S744 PolarHBondContact O-N 3.11Å; D742-S744 VanDerWaalsContact OD1-CB 3.23Å; D742-S744 WeakPolarHBondContact OD1-CB 3.17Å; D742-S744 PolarHBondContact OD1-N 3.46Å; D742-S744 PolarHBondContact OD1-OG 3.31Å; D742-S744 PolarHBondContact OD2-OG 2.75Å; D742-K760 IonicContact OD2-NZ 3.75Å
743H87.8Confident94.9Very high137 Ų13732.5 Ų32.563%0.63417%0.174SC*.SBendtrans62.119.8-173.8-57.6-74.4000115C740 S741C740-H743 WeakPolarHBondContact O-CA 3.24Å; C740-H743 PolarHBondContact O-N 3.23Å; S741-H743 VanDerWaalsContact C-N 3.32Å
744S92.4Very high94.8Very high4 Ų432.4 Ų32.43%0.02817%0.173CC..PPolyproline II helixtrans-78.8154.3168.865.40000112L739 C740 D742 K760 W761L739-S744 WeakPolarHBondContact CD2-O 3.2Å; C740-S744 WeakPolarHBondContact CB-OG 3.28Å; C740-S744 PolarHBondContact N-O 3.31Å; D742-S744 PolarHBondContact O-N 3.11Å; D742-S744 VanDerWaalsContact OD1-CB 3.23Å; D742-S744 WeakPolarHBondContact OD1-CB 3.17Å; D742-S744 PolarHBondContact OD1-N 3.46Å; D742-S744 PolarHBondContact OD1-OG 3.31Å; D742-S744 PolarHBondContact OD2-OG 2.75Å; S744-K760 WeakPolarHBondContact OG-CD 3.44Å; S744-K760 WeakPolarHBondContact OG-CG 3.33Å; S744-W761 WeakPolarHBondContact CA-O 3.2Å; S744-W761 WeakPolarHBondContact CB-O 3.37Å
745Y95.3Very high94.7Very high23 Ų2336 Ų369%0.0919%0.189CC..EExtended strand (participates in β ladder)trans-84.2129.8171.2-61-94.4000108.8D684 Y687 I735 L739 L747 K760 W761D684-Y745 PolarHBondContact OD2-OH 3.12Å; Y687-Y745 HydrophobicContact CD2-CE1 4.31Å; Y687-Y745 HydrophobicContact CD2-CE2 4.07Å; Y687-Y745 AromaticContact CD2-CZ 3.72Å; Y687-Y745 AromaticContact CE2-CE2 3.99Å; Y687-Y745 HydrophobicContact CE2-CE2 3.99Å; Y687-Y745 AromaticContact CE2-CZ 3.83Å; Y687-Y745 WeakPolarHBondContact CE2-OH 3.42Å; I735-Y745 HydrophobicContact CG2-CD1 4.49Å; L739-Y745 HydrophobicContact CD2-CD1 3.66Å; L739-Y745 HydrophobicContact CD2-CD2 4.36Å; L739-Y745 HydrophobicContact CD2-CE1 3.75Å; L739-Y745 HydrophobicContact CD2-CE2 4.45Å; L739-Y745 HydrophobicContact CD2-CG 3.98Å; Y745-L747 WeakPolarHBondContact O-CD1 3.35Å; Y745-K760 CarbonylContact O-C 3.58Å; Y745-K760 VanDerWaalsContact O-CA 3.27Å; Y745-K760 WeakPolarHBondContact O-CA 3.33Å; Y745-W761 AromaticContact CD2-CE3 3.42Å; Y745-W761 HydrophobicContact CD2-CE3 3.42Å; Y745-W761 VanDerWaalsContact CD2-CE3 3.42Å; Y745-W761 AromaticContact CD2-CZ3 3.62Å; Y745-W761 HydrophobicContact CD2-CZ3 3.62Å; Y745-W761 HydrophobicContact CE2-CE3 4.04Å; Y745-W761 AromaticContact CE2-CZ3 3.72Å; Y745-W761 HydrophobicContact CE2-CZ3 3.72Å; Y745-W761 HydrophobicContact CG-CE3 4.06Å; Y745-W761 HydrophobicContact CG-CZ3 4.4Å; Y745-W761 PolarHBondContact N-O 3.22Å; Y745-W761 PolarHBondContact O-N 2.88Å
746L96.9Very high94.8Very high0 Ų035.6 Ų35.60%019%0.187CC..EExtended strand (participates in β ladder)trans-92.6132.4172.4-179.964.7000110C736 L758 K760 W794 I831 L833 L836C736-L746 HydrophobicContact CB-CB 3.77Å; C736-L746 HydrophobicContact CB-CD2 4.29Å; C736-L746 HydrophobicContact CB-CG 4.24Å; C736-L746 WeakPolarHBondContact CB-O 3.19Å; C736-L746 PolarHBondContact N-O 3.13Å; L746-L758 HydrophobicContact CD1-CB 4.46Å; L746-K760 HydrophobicContact CD1-CG 4.38Å; L746-W794 HydrophobicContact CD2-CH2 3.68Å; L746-W794 HydrophobicContact CD2-CZ2 4.12Å; L746-W794 HydrophobicContact CD2-CZ3 4.42Å; L746-W794 HydrophobicContact CG-CH2 4.19Å; L746-W794 HydrophobicContact CG-CZ2 4.14Å; L746-I831 HydrophobicContact CD2-CG2 4.44Å; L746-L833 HydrophobicContact CD2-CD2 3.72Å; L746-L836 HydrophobicContact CD1-CD1 4.04Å; L746-L836 HydrophobicContact CD2-CD1 3.72Å
747L97.6Very high94.8Very high0 Ų035.5 Ų35.50%019%0.187CC..EExtended strand (participates in β ladder)trans-126.5141.6179.9-66.790.8000110.1V689 I699 I735 Y745 L758 Y759 W761 W773V689-L747 HydrophobicContact CB-CD2 4.26Å; V689-L747 HydrophobicContact CG1-CD2 4.41Å; V689-L747 HydrophobicContact CG2-CD2 3.96Å; I699-L747 HydrophobicContact CD1-CD1 4.43Å; I699-L747 HydrophobicContact CD1-CD2 4.16Å; I735-L747 HydrophobicContact CG1-CD2 3.88Å; I735-L747 HydrophobicContact CG1-CG 4.04Å; Y745-L747 WeakPolarHBondContact O-CD1 3.35Å; L747-L758 WeakPolarHBondContact O-CA 3.35Å; L747-Y759 PolarHBondContact N-O 2.8Å; L747-Y759 PolarHBondContact O-N 3.17Å; L747-W761 HydrophobicContact CD1-CB 3.89Å; L747-W773 HydrophobicContact CD1-CZ3 4.02Å; L747-W773 HydrophobicContact CD2-CH2 4.07Å; L747-W773 HydrophobicContact CD2-CZ3 4.13Å
748A98.4Very high95Very high0 Ų033.2 Ų33.20%017%0.172CC..EExtended strand (participates in β ladder)trans-109.3131.4167.100000109.6V733 S734 I756 L757 L758 L792 W794 L817V733-A748 WeakPolarHBondContact CA-O 3.29Å; S734-A748 PolarHBondContact N-O 3.02Å; S734-A748 PolarHBondContact O-N 3Å; A748-I756 HydrophobicContact CB-CG2 4.39Å; A748-L757 CarbonylContact C-O 3.57Å; A748-L757 WeakPolarHBondContact CA-O 3.24Å; A748-L758 HydrophobicContact CB-CD2 3.73Å; A748-L792 HydrophobicContact CB-CD1 3.96Å; A748-W794 HydrophobicContact CB-CZ2 3.84Å; A748-L817 HydrophobicContact CB-CD1 4.13Å; A748-L817 HydrophobicContact CB-CD2 3.56Å
749V98.8Very high95.1Very high0 Ų031.5 Ų31.50%016%0.164CC..EExtended strand (participates in β ladder)trans-121.8119.4178.3-173.50000109V697 V726 A730 A732 V733 L751 I756 L757 Y759V697-V749 HydrophobicContact CG2-CG1 3.94Å; V697-V749 HydrophobicContact CG2-CG2 4.16Å; V726-V749 HydrophobicContact CG1-CG1 4.33Å; V726-V749 HydrophobicContact CG2-CG1 4.33Å; A730-V749 HydrophobicContact CB-CG1 3.91Å; A732-V749 WeakPolarHBondContact O-CA 3.46Å; V733-V749 HydrophobicContact CG2-CG2 4.29Å; V749-L751 HydrophobicContact CG1-CD2 4.06Å; V749-I756 CarbonylContact O-C 3.5Å; V749-I756 WeakPolarHBondContact O-CA 3.42Å; V749-L757 PolarHBondContact N-O 3.35Å; V749-L757 PolarHBondContact O-N 3.33Å; V749-Y759 HydrophobicContact CG2-CD2 4.3Å
750G98.6Very high95.3Very high0 Ų028.2 Ų28.20%015%0.147CC..EExtended strand (participates in β ladder)trans-97.6137.5176.200000110.9T731 A732 L792T731-G750 PolarHBondContact N-O 3.16Å; T731-G750 PolarHBondContact OG1-O 2.96Å; A732-G750 PolarHBondContact N-O 3.47Å; A732-G750 PolarHBondContact O-N 3.17Å; G750-L792 VanDerWaalsContact N-CD1 3.33Å
751L98.6Very high95.5Very high2 Ų228.2 Ų28.21%0.0115%0.146CC..EExtended strand (participates in β ladder)trans-109.6163.9-173.3-55.1-173.8000113.1V726 D728 S729 A730 V749 N753 G754 Q755 L757 V789V726-L751 HydrophobicContact CB-CD2 4.17Å; V726-L751 HydrophobicContact CG2-CD2 3.55Å; D728-L751 HydrophobicContact CB-CB 4.48Å; D728-L751 HydrophobicContact CB-CD1 4.16Å; S729-L751 CarbonylContact O-C 3.55Å; S729-L751 WeakPolarHBondContact O-CA 3.34Å; A730-L751 HydrophobicContact CB-CD2 4.42Å; V749-L751 HydrophobicContact CG1-CD2 4.06Å; L751-N753 VanDerWaalsContact C-N 3.28Å; L751-N753 VanDerWaalsContact CB-OD1 3.3Å; L751-N753 WeakPolarHBondContact CB-OD1 3.44Å; L751-N753 PolarHBondContact O-N 3.37Å; L751-G754 PolarHBondContact O-N 2.63Å; L751-G754 VanDerWaalsContact O-N 3.12Å; L751-Q755 HydrophobicContact CD1-CB 4.21Å; L751-Q755 PolarHBondContact N-O 2.88Å; L751-L757 HydrophobicContact CD1-CD1 3.96Å; L751-L757 HydrophobicContact CD1-CG 4.18Å; L751-V789 PolarHBondContact O-N 3.36Å
752E97.9Very high95.8Very high78 Ų7828 Ų2836%0.36413%0.132SC..THydrogen-bonded Turntrans-63.5-31.1175-164.8167.2162.800112.7S729 T731 G754 V788S729-E752 WeakPolarHBondContact CB-OE2 3.26Å; S729-E752 PolarHBondContact O-N 2.94Å; S729-E752 PolarHBondContact OG-OE2 3.03Å; T731-E752 HydrophobicContact CG2-CB 4.12Å; E752-G754 VanDerWaalsContact C-N 3.27Å; E752-G754 PolarHBondContact O-N 3.04Å; E752-V788 HydrophobicContact CG-CG2 3.79Å; E752-V788 VanDerWaalsContact O-CA 3.28Å; E752-V788 WeakPolarHBondContact O-CA 3.46Å; E752-V788 WeakPolarHBondContact O-CG2 3.46Å; E752-V788 PolarHBondContact O-N 2.97Å
753N96.1Very high95.7Very high71 Ų7126.4 Ų26.438%0.3813%0.126SC..THydrogen-bonded Turntrans-78.7-0.3173.970.86.8000115.1D728 L751 Q755D728-N753 WeakPolarHBondContact OD2-CB 3.32Å; D728-N753 PolarHBondContact OD2-N 2.94Å; L751-N753 VanDerWaalsContact C-N 3.28Å; L751-N753 VanDerWaalsContact CB-OD1 3.3Å; L751-N753 WeakPolarHBondContact CB-OD1 3.44Å; L751-N753 PolarHBondContact O-N 3.37Å; N753-Q755 WeakPolarHBondContact OD1-CB 3.25Å; N753-Q755 PolarHBondContact OD1-N 2.87Å
754G97.2Very high95.2Very high0 Ų024.1 Ų24.10%012%0.118CC..SBendtrans90.3-4.4177.900000116.4L751 E752 H785 M787L751-G754 PolarHBondContact O-N 2.63Å; L751-G754 VanDerWaalsContact O-N 3.12Å; E752-G754 VanDerWaalsContact C-N 3.27Å; E752-G754 PolarHBondContact O-N 3.04Å; G754-H785 CarbonylContact C-O 3.57Å; G754-H785 WeakPolarHBondContact CA-O 3.48Å; G754-H785 PolarHBondContact O-N 2.95Å; G754-M787 WeakPolarHBondContact CA-O 3.39Å
755Q97.5Very high93.8Very high78 Ų7832 Ų3236%0.36416%0.155SC..  trans-72.5147.7173.8-67.5-175.1-30.100112L751 N753L751-Q755 HydrophobicContact CD1-CB 4.21Å; L751-Q755 PolarHBondContact N-O 2.88Å; N753-Q755 WeakPolarHBondContact OD1-CB 3.25Å; N753-Q755 PolarHBondContact OD1-N 2.87Å
756I98.3Very high91.7Very high0 Ų036.7 Ų36.70%018%0.181CC..EExtended strand (participates in β ladder)trans-116.7126.1170-57166.7000108.3A748 V749 D778 T779 V789 L792 L817 F829A748-I756 HydrophobicContact CB-CG2 4.39Å; V749-I756 CarbonylContact O-C 3.5Å; V749-I756 WeakPolarHBondContact O-CA 3.42Å; I756-D778 WeakPolarHBondContact O-CA 3.16Å; I756-T779 HydrophobicContact CB-CG2 3.75Å; I756-T779 HydrophobicContact CD1-CG2 4.4Å; I756-T779 HydrophobicContact CG1-CG2 4.38Å; I756-T779 PolarHBondContact N-OG1 3.41Å; I756-T779 PolarHBondContact O-N 3.21Å; I756-T779 PolarHBondContact O-OG1 2.92Å; I756-V789 HydrophobicContact CG1-CG1 4.43Å; I756-V789 HydrophobicContact CG1-CG2 3.96Å; I756-L792 HydrophobicContact CD1-CD2 3.97Å; I756-L792 HydrophobicContact CG1-CD2 4.34Å; I756-L792 HydrophobicContact CG2-CD1 4.38Å; I756-L792 HydrophobicContact CG2-CD2 4.43Å; I756-L817 HydrophobicContact CG2-CD2 4.24Å; I756-F829 HydrophobicContact CD1-CE2 3.72Å; I756-F829 HydrophobicContact CD1-CZ 4.06Å
757L98Very high89.5Confident2 Ų245.7 Ų45.71%0.0123%0.228CC..EExtended strand (participates in β ladder)trans-110.7132.3-179.4-51.4-175.6000110.4V726 A748 V749 L751 Y759 D778V726-L757 HydrophobicContact CB-CD1 4.06Å; V726-L757 HydrophobicContact CG1-CD1 4.47Å; A748-L757 CarbonylContact C-O 3.57Å; A748-L757 WeakPolarHBondContact CA-O 3.24Å; V749-L757 PolarHBondContact N-O 3.35Å; V749-L757 PolarHBondContact O-N 3.33Å; L751-L757 HydrophobicContact CD1-CD1 3.96Å; L751-L757 HydrophobicContact CD1-CG 4.18Å; L757-Y759 HydrophobicContact CB-CD2 4.07Å; L757-Y759 HydrophobicContact CB-CE2 3.51Å; L757-Y759 HydrophobicContact CD1-CE2 3.81Å; L757-Y759 HydrophobicContact CG-CE2 4.34Å; L757-D778 HydrophobicContact CD2-CB 3.71Å
758L97.8Very high87.2Confident0 Ų050.7 Ų50.70%026%0.263CS..EExtended strand (participates in β ladder)trans-101.5125.4173.5-58.8-175.4000110.5M6 L746 L747 A748 C776 K777 W794 L817 I831M6-L758 HydrophobicContact SD-CD1 4.08Å; L746-L758 HydrophobicContact CD1-CB 4.46Å; L747-L758 WeakPolarHBondContact O-CA 3.35Å; A748-L758 HydrophobicContact CB-CD2 3.73Å; L758-C776 HydrophobicContact CB-CB 4.39Å; L758-C776 PolarHBondContact O-N 2.95Å; L758-K777 HydrophobicContact CB-CB 4.47Å; L758-K777 WeakPolarHBondContact CB-O 3.35Å; L758-K777 HydrophobicContact CD1-CB 4.29Å; L758-K777 PolarHBondContact N-O 2.65Å; L758-K777 PolarHBondContact O-N 3.03Å; L758-W794 HydrophobicContact CD2-CH2 4.38Å; L758-W794 HydrophobicContact CD2-CZ2 4.36Å; L758-L817 HydrophobicContact CD2-CD2 4.38Å; L758-I831 HydrophobicContact CD1-CD1 3.77Å; L758-I831 HydrophobicContact CD1-CG1 4.23Å; L758-I831 HydrophobicContact CD1-CG2 4.19Å; L758-I831 HydrophobicContact CD2-CD1 4.23Å
759Y96.7Very high85.2Confident14 Ų1453.7 Ų53.76%0.05528%0.284CS..EExtended strand (participates in β ladder)trans-126142.2177.2-72-89.8000110.6L724 V726 L747 V749 L757 W773 S774 R775L724-Y759 HydrophobicContact CD1-CD1 4.3Å; L724-Y759 HydrophobicContact CD1-CE1 3.87Å; L724-Y759 HydrophobicContact CD2-CD1 3.96Å; L724-Y759 HydrophobicContact CD2-CD2 3.98Å; L724-Y759 HydrophobicContact CD2-CE1 4.03Å; L724-Y759 HydrophobicContact CD2-CE2 4.02Å; L724-Y759 HydrophobicContact CD2-CG 3.95Å; V726-Y759 HydrophobicContact CG1-CE2 4.06Å; L747-Y759 PolarHBondContact N-O 2.8Å; L747-Y759 PolarHBondContact O-N 3.17Å; V749-Y759 HydrophobicContact CG2-CD2 4.3Å; L757-Y759 HydrophobicContact CB-CD2 4.07Å; L757-Y759 HydrophobicContact CB-CE2 3.51Å; L757-Y759 HydrophobicContact CD1-CE2 3.81Å; L757-Y759 HydrophobicContact CG-CE2 4.34Å; Y759-W773 HydrophobicContact CG-CE3 4.49Å; Y759-S774 WeakPolarHBondContact CA-O 3.45Å; Y759-R775 HydrophobicContact CD1-CB 3.88Å; Y759-R775 HydrophobicContact CD1-CG 4.31Å; Y759-R775 HydrophobicContact CE1-CB 3.53Å; Y759-R775 HydrophobicContact CE1-CG 3.8Å
760K95.3Very high83.3Confident11 Ų1163.5 Ų63.55%0.04833%0.33CS..EExtended strand (participates in β ladder)trans-95.2143.3161.1-80.3169.8176.9179.80109.5C740 D742 S744 Y745 L746 W773 S774 C776 L836C740-K760 WeakPolarHBondContact SG-CE 3.26Å; D742-K760 IonicContact OD2-NZ 3.75Å; S744-K760 WeakPolarHBondContact OG-CD 3.44Å; S744-K760 WeakPolarHBondContact OG-CG 3.33Å; Y745-K760 CarbonylContact O-C 3.58Å; Y745-K760 VanDerWaalsContact O-CA 3.27Å; Y745-K760 WeakPolarHBondContact O-CA 3.33Å; L746-K760 HydrophobicContact CD1-CG 4.38Å; K760-W773 WeakPolarHBondContact O-CA 3.43Å; K760-S774 VanDerWaalsContact CB-OG 3.31Å; K760-S774 WeakPolarHBondContact CB-OG 3.13Å; K760-S774 PolarHBondContact N-O 3.3Å; K760-S774 PolarHBondContact O-N 3.22Å; K760-C776 WeakPolarHBondContact CG-SG 3.09Å; K760-L836 WeakPolarHBondContact CE-OXT 3.43Å; K760-L836 PolarHBondContact NZ-O 2.95Å; K760-L836 PolarHBondContact NZ-OXT 2.78Å
761W95Very high82.2Confident3 Ų366.8 Ų66.81%0.01135%0.353CS..EExtended strand (participates in β ladder)trans-131.4140.5173.3176.676.7000110.8Y687 I699 C720 S721 S744 Y745 L747 P763 D772 W773Y687-W761 AromaticContact CD1-CH2 3.96Å; Y687-W761 HydrophobicContact CD1-CH2 3.96Å; Y687-W761 HydrophobicContact CD1-CZ3 4.39Å; Y687-W761 HydrophobicContact CD2-CH2 4.12Å; Y687-W761 AromaticContact CD2-CZ3 3.8Å; Y687-W761 HydrophobicContact CD2-CZ3 3.8Å; Y687-W761 AromaticContact CE1-CH2 3.89Å; Y687-W761 HydrophobicContact CE1-CH2 3.89Å; Y687-W761 HydrophobicContact CE2-CH2 4.04Å; Y687-W761 AromaticContact CE2-CZ3 3.94Å; Y687-W761 HydrophobicContact CE2-CZ3 3.94Å; Y687-W761 HydrophobicContact CG-CH2 4.08Å; Y687-W761 HydrophobicContact CG-CZ3 4.04Å; Y687-W761 AromaticContact CZ-CH2 3.93Å; I699-W761 HydrophobicContact CB-CZ2 4.34Å; I699-W761 HydrophobicContact CD1-CB 3.86Å; I699-W761 HydrophobicContact CD1-CD2 3.2Å; I699-W761 HydrophobicContact CD1-CE3 3.46Å; I699-W761 VanDerWaalsContact CD1-CE3 3.46Å; I699-W761 HydrophobicContact CD1-CG 3.37Å; I699-W761 HydrophobicContact CD1-CH2 4.48Å; I699-W761 HydrophobicContact CD1-CZ2 4.31Å; I699-W761 HydrophobicContact CD1-CZ3 4.1Å; I699-W761 HydrophobicContact CG1-CD2 4.49Å; I699-W761 HydrophobicContact CG2-CE3 4.4Å; I699-W761 HydrophobicContact CG2-CH2 3.73Å; I699-W761 HydrophobicContact CG2-CZ2 4Å; I699-W761 HydrophobicContact CG2-CZ3 3.95Å; C720-W761 HydrophobicContact CB-CH2 4.39Å; C720-W761 HydrophobicContact CB-CZ2 4.24Å; S721-W761 VanDerWaalsContact CB-NE1 3.33Å; S744-W761 WeakPolarHBondContact CA-O 3.2Å; S744-W761 WeakPolarHBondContact CB-O 3.37Å; Y745-W761 AromaticContact CD2-CE3 3.42Å; Y745-W761 HydrophobicContact CD2-CE3 3.42Å; Y745-W761 VanDerWaalsContact CD2-CE3 3.42Å; Y745-W761 AromaticContact CD2-CZ3 3.62Å; Y745-W761 HydrophobicContact CD2-CZ3 3.62Å; Y745-W761 HydrophobicContact CE2-CE3 4.04Å; Y745-W761 AromaticContact CE2-CZ3 3.72Å; Y745-W761 HydrophobicContact CE2-CZ3 3.72Å; Y745-W761 HydrophobicContact CG-CE3 4.06Å; Y745-W761 HydrophobicContact CG-CZ3 4.4Å; Y745-W761 PolarHBondContact N-O 3.22Å; Y745-W761 PolarHBondContact O-N 2.88Å; L747-W761 HydrophobicContact CD1-CB 3.89Å; W761-P763 HydrophobicContact CH2-CB 4.28Å; W761-P763 HydrophobicContact CH2-CG 3.64Å; W761-P763 HydrophobicContact CZ2-CB 4.43Å; W761-P763 HydrophobicContact CZ2-CG 4.2Å; W761-P763 HydrophobicContact CZ3-CG 3.91Å; W761-D772 WeakPolarHBondContact CA-O 3.43Å; W761-D772 PolarHBondContact NE1-OD2 3.06Å; W761-W773 HydrophobicContact CB-CD2 4.28Å; W761-W773 HydrophobicContact CB-CE3 3.74Å; W761-W773 HydrophobicContact CB-CH2 4.22Å; W761-W773 HydrophobicContact CB-CZ3 3.73Å; W761-W773 AromaticContact CD1-CD2 3.77Å; W761-W773 AromaticContact CD1-CE2 3.65Å; W761-W773 AromaticContact CD1-CZ2 3.94Å; W761-W773 HydrophobicContact CG-CD2 4.37Å; W761-W773 HydrophobicContact CG-CE3 4.28Å; W761-W773 HydrophobicContact CG-CH2 4.33Å; W761-W773 HydrophobicContact CG-CZ2 4.37Å; W761-W773 HydrophobicContact CG-CZ3 4.28Å
762K90.8Very high81.8Confident95 Ų9567.2 Ų67.241%0.41336%0.355SS..  trans-136.7135.3173.3-169.6172.2179.9169.30109.9L764 D772K762-L764 PolarHBondContact O-N 2.62Å; K762-D772 PolarHBondContact N-O 3.47Å
763P85.8Confident81.6Confident36 Ų3664.5 Ų64.523%0.23434%0.342CS..  trans-55.6135.4173.2-20.729.4000111.2Y687 W761 E765Y687-P763 HydrophobicContact CE2-CG 4.17Å; Y687-P763 WeakPolarHBondContact OH-CG 3.42Å; W761-P763 HydrophobicContact CH2-CB 4.28Å; W761-P763 HydrophobicContact CH2-CG 3.64Å; W761-P763 HydrophobicContact CZ2-CB 4.43Å; W761-P763 HydrophobicContact CZ2-CG 4.2Å; W761-P763 HydrophobicContact CZ3-CG 3.91Å; P763-E765 PolarHBondContact O-N 3.49Å
764L75.4Confident81.4Confident89 Ų8964 Ų6447%0.46634%0.343SS..  trans-71109.9176.5-67.3165.6000109.6K762 S769 D772K762-L764 PolarHBondContact O-N 2.62Å; L764-S769 WeakPolarHBondContact CD2-OG 3.4Å; L764-D772 HydrophobicContact CD1-CB 4.03Å; L764-D772 HydrophobicContact CD2-CB 3.95Å; L764-D772 HydrophobicContact CG-CB 3.73Å
765E64.8Low81.2Confident171 Ų17170.2 Ų70.280%0.79937%0.367SS*.  trans-86.7-27.2172.9-68.6179.9-18000112P763P763-E765 PolarHBondContact O-N 3.49Å
766D50.8Low81Confident121 Ų12168.3 Ų68.365%0.64736%0.361SS*.SBendtrans-132.1144-179.6-94.5-34.1000112.2S768D766-S768 PolarHBondContact O-N 2.97Å
767L49.9Very low80.8Confident188 Ų18871.5 Ų71.598%0.98438%0.375SS*.THydrogen-bonded Turntrans-694.2-179.2-73.2160.8000114.7
768S49.4Very low80.6Confident106 Ų10674.1 Ų74.174%0.74139%0.389SS*.THydrogen-bonded Turntrans-98.1-12.7-17258.90000115.6D766D766-S768 PolarHBondContact O-N 2.97Å
769S56.7Low80.4Confident62 Ų6274.2 Ų74.243%0.43439%0.39SS..  trans-88.6127.1174.652.80000111L764 S771L764-S769 WeakPolarHBondContact CD2-OG 3.4Å; S769-S771 VanDerWaalsContact C-N 3.28Å; S769-S771 PolarHBondContact O-N 2.9Å
770E58.8Low80.2Confident207 Ų20776.7 Ų76.797%0.96740%0.404SS*.SBendtrans-67.7-20.8-175.7-68.1-167.4157.600114.3
771S75.9Confident79.8Confident69 Ų6979.8 Ų79.848%0.48343%0.432SS..  trans-152142.8177.6-170.30000112.2S769 W773S769-S771 VanDerWaalsContact C-N 3.28Å; S769-S771 PolarHBondContact O-N 2.9Å; S771-W773 PolarHBondContact OG-N 2.58Å; S771-W773 PolarHBondContact OG-O 3.46Å
772D89.3Confident79.4Confident10 Ų1081.3 Ų81.35%0.05344%0.443CS..SBendtrans-87.7-4.7174.860.8-36.3000113.7S721 S722 W761 K762 L764S721-D772 WeakPolarHBondContact CA-OD2 3.49Å; S721-D772 WeakPolarHBondContact CB-OD2 3.33Å; S722-D772 VanDerWaalsContact CB-OD1 3.22Å; S722-D772 WeakPolarHBondContact CB-OD1 3.47Å; S722-D772 PolarHBondContact N-OD1 2.8Å; S722-D772 PolarHBondContact N-OD2 3.22Å; S722-D772 PolarHBondContact OG-OD1 3.12Å; W761-D772 WeakPolarHBondContact CA-O 3.43Å; W761-D772 PolarHBondContact NE1-OD2 3.06Å; K762-D772 PolarHBondContact N-O 3.47Å; L764-D772 HydrophobicContact CD1-CB 4.03Å; L764-D772 HydrophobicContact CD2-CB 3.95Å; L764-D772 HydrophobicContact CG-CB 3.73Å
773W93.3Very high79.5Confident22 Ų2277.7 Ų77.78%0.08343%0.427CS..EExtended strand (participates in β ladder)trans-111.9140.8178.7-64.996.9000111.4V697 I699 S722 L724 L747 Y759 K760 W761 S771V697-W773 HydrophobicContact CG1-CH2 4.23Å; I699-W773 HydrophobicContact CD1-CH2 3.36Å; I699-W773 HydrophobicContact CD1-CZ2 3.69Å; I699-W773 HydrophobicContact CD1-CZ3 4.16Å; I699-W773 HydrophobicContact CG1-CH2 3.78Å; I699-W773 HydrophobicContact CG1-CZ2 3.92Å; S722-W773 PolarHBondContact O-NE1 2.83Å; L724-W773 HydrophobicContact CB-CD2 4.13Å; L724-W773 HydrophobicContact CB-CG 4.34Å; L724-W773 HydrophobicContact CB-CZ2 4.15Å; L724-W773 HydrophobicContact CD1-CB 4.24Å; L724-W773 HydrophobicContact CD1-CD2 4.38Å; L724-W773 HydrophobicContact CD1-CG 4.1Å; L724-W773 HydrophobicContact CD2-CD2 3.91Å; L724-W773 HydrophobicContact CD2-CE3 3.76Å; L724-W773 HydrophobicContact CD2-CG 4.47Å; L724-W773 HydrophobicContact CD2-CH2 4.28Å; L724-W773 HydrophobicContact CD2-CZ2 4.44Å; L724-W773 HydrophobicContact CD2-CZ3 3.94Å; L724-W773 HydrophobicContact CG-CD2 4.37Å; L747-W773 HydrophobicContact CD1-CZ3 4.02Å; L747-W773 HydrophobicContact CD2-CH2 4.07Å; L747-W773 HydrophobicContact CD2-CZ3 4.13Å; Y759-W773 HydrophobicContact CG-CE3 4.49Å; K760-W773 WeakPolarHBondContact O-CA 3.43Å; W761-W773 HydrophobicContact CB-CD2 4.28Å; W761-W773 HydrophobicContact CB-CE3 3.74Å; W761-W773 HydrophobicContact CB-CH2 4.22Å; W761-W773 HydrophobicContact CB-CZ3 3.73Å; W761-W773 AromaticContact CD1-CD2 3.77Å; W761-W773 AromaticContact CD1-CE2 3.65Å; W761-W773 AromaticContact CD1-CZ2 3.94Å; W761-W773 HydrophobicContact CG-CD2 4.37Å; W761-W773 HydrophobicContact CG-CE3 4.28Å; W761-W773 HydrophobicContact CG-CH2 4.33Å; W761-W773 HydrophobicContact CG-CZ2 4.37Å; W761-W773 HydrophobicContact CG-CZ3 4.28Å; S771-W773 PolarHBondContact OG-N 2.58Å; S771-W773 PolarHBondContact OG-O 3.46Å
774S93Very high79.9Confident59 Ų5976.1 Ų76.141%0.41342%0.418SS..EExtended strand (participates in β ladder)trans-131.5122.3168.159.40000110.5Y759 K760Y759-S774 WeakPolarHBondContact CA-O 3.45Å; K760-S774 VanDerWaalsContact CB-OG 3.31Å; K760-S774 WeakPolarHBondContact CB-OG 3.13Å; K760-S774 PolarHBondContact N-O 3.3Å; K760-S774 PolarHBondContact O-N 3.22Å
775R93.6Very high80.9Confident132 Ų13272.3 Ų72.350%0.49840%0.397SS..EExtended strand (participates in β ladder)trans-74.3124.4175.7-172.2171.6172.6163.5-6.1109.6Y759 D778Y759-R775 HydrophobicContact CD1-CB 3.88Å; Y759-R775 HydrophobicContact CD1-CG 4.31Å; Y759-R775 HydrophobicContact CE1-CB 3.53Å; Y759-R775 HydrophobicContact CE1-CG 3.8Å; R775-D778 IonicContact CZ-OD2 3.54Å; R775-D778 IonicContact NH2-OD2 3.66Å; R775-D778 PolarHBondContact NH2-OD2 3.5Å
776C92.4Very high82.4Confident37 Ų3765.9 Ų65.925%0.2537%0.37CS..EExtended strand (participates in β ladder)trans-98.3-53.1-175.5-57.40000112.6L758 K760 L836L758-C776 HydrophobicContact CB-CB 4.39Å; L758-C776 PolarHBondContact O-N 2.95Å; K760-C776 WeakPolarHBondContact CG-SG 3.09Å; C776-L836 HydrophobicContact CB-CD2 3.47Å; C776-L836 VanDerWaalsContact CB-CD2 3.47Å
777K94.2Very high84.7Confident67 Ų6763.5 Ų63.529%0.29136%0.356SS..EExtended strand (participates in β ladder)trans-158.9153.3-173.4-175.859.9-179.2167.40110.5V5 M6 L758V5-K777 HydrophobicContact CB-CG 4.44Å; V5-K777 HydrophobicContact CG1-CB 3.93Å; V5-K777 HydrophobicContact CG1-CG 4.07Å; M6-K777 HydrophobicContact CB-CG 4.26Å; L758-K777 HydrophobicContact CB-CB 4.47Å; L758-K777 WeakPolarHBondContact CB-O 3.35Å; L758-K777 HydrophobicContact CD1-CB 4.29Å; L758-K777 PolarHBondContact N-O 2.65Å; L758-K777 PolarHBondContact O-N 3.03Å
778D94.1Very high87Confident57 Ų5756.2 Ų56.231%0.30532%0.319SS..EExtended strand (participates in β ladder)trans-126.9152.4170.848.9-11.1000110.6I756 L757 R775 D780I756-D778 WeakPolarHBondContact O-CA 3.16Å; L757-D778 HydrophobicContact CD2-CB 3.71Å; R775-D778 IonicContact CZ-OD2 3.54Å; R775-D778 IonicContact NH2-OD2 3.66Å; R775-D778 PolarHBondContact NH2-OD2 3.5Å; D778-D780 PolarHBondContact O-N 2.98Å
779T94.4Very high89.3Confident3 Ų351.2 Ų51.22%0.01828%0.284CS..  trans-63.4131168.451.20000109.7M6 I756 Q783 F829M6-T779 HydrophobicContact CE-CG2 3.62Å; M6-T779 HydrophobicContact SD-CG2 4.28Å; I756-T779 HydrophobicContact CB-CG2 3.75Å; I756-T779 HydrophobicContact CD1-CG2 4.4Å; I756-T779 HydrophobicContact CG1-CG2 4.38Å; I756-T779 PolarHBondContact N-OG1 3.41Å; I756-T779 PolarHBondContact O-N 3.21Å; I756-T779 PolarHBondContact O-OG1 2.92Å; T779-Q783 HydrophobicContact CG2-CB 4.02Å; T779-F829 HydrophobicContact CG2-CE1 4.47Å; T779-F829 HydrophobicContact CG2-CZ 4.4Å
780D91.4Very high91.3Very high66 Ų6651.8 Ų51.835%0.35328%0.279SS..  trans-71.9-175.5167.968.628.5000111.9D778 C782 Q783 G784D778-D780 PolarHBondContact O-N 2.98Å; D780-C782 VanDerWaalsContact C-N 3.33Å; D780-C782 PolarHBondContact O-N 3.5Å; D780-C782 PolarHBondContact OD1-N 2.78Å; D780-C782 PolarHBondContact OD1-SG 3.08Å; D780-Q783 PolarHBondContact O-N 2.89Å; D780-Q783 WeakPolarHBondContact OD1-CB 3.26Å; D780-Q783 VanDerWaalsContact OD1-CG 3.24Å; D780-Q783 WeakPolarHBondContact OD1-CG 3.37Å; D780-Q783 PolarHBondContact OD1-N 2.85Å; D780-G784 PolarHBondContact O-N 3.23Å
781A86.4Confident93.2Very high76 Ų7642.5 Ų42.563%0.62824%0.235SC*.THydrogen-bonded Turntrans-61.2-34.9-176.100000113.8N53N53-A781 WeakPolarHBondContact CB-O 2.98Å; N53-A781 PolarHBondContact ND2-O 3.11Å
782C87.4Confident94.2Very high35 Ų3539.4 Ų39.424%0.23621%0.213CC..THydrogen-bonded Turntrans-87.5-28.7179.863.10000112.3L51 D780 K827L51-C782 WeakPolarHBondContact O-CA 3.45Å; L51-C782 WeakPolarHBondContact O-CB 3.41Å; D780-C782 VanDerWaalsContact C-N 3.33Å; D780-C782 PolarHBondContact O-N 3.5Å; D780-C782 PolarHBondContact OD1-N 2.78Å; D780-C782 PolarHBondContact OD1-SG 3.08Å; C782-K827 PolarHBondContact O-NZ 3.19Å
783Q92.8Very high94.7Very high18 Ų1841.7 Ų41.78%0.08422%0.221CC..THydrogen-bonded Turntrans-74.2-34.5176.5-67.8-179.2-35.200112.8M6 T779 D780 K827 F829M6-Q783 PolarHBondContact O-NE2 3.17Å; T779-Q783 HydrophobicContact CG2-CB 4.02Å; D780-Q783 PolarHBondContact O-N 2.89Å; D780-Q783 WeakPolarHBondContact OD1-CB 3.26Å; D780-Q783 VanDerWaalsContact OD1-CG 3.24Å; D780-Q783 WeakPolarHBondContact OD1-CG 3.37Å; D780-Q783 PolarHBondContact OD1-N 2.85Å; Q783-K827 VanDerWaalsContact C-NZ 3.31Å; Q783-K827 WeakPolarHBondContact O-CD 3.38Å; Q783-K827 PolarHBondContact O-NZ 3.11Å; Q783-F829 HydrophobicContact CB-CE1 4.36Å
784G93.6Very high94.9Very high4 Ų441.4 Ų41.44%0.04122%0.22CC..SBendtrans-66.6160.6179.600000113.7N53 D780 K827N53-G784 PolarHBondContact ND2-O 3.14Å; D780-G784 PolarHBondContact O-N 3.23Å; G784-K827 PolarHBondContact O-NZ 3.17Å
785H97.6Very high95.1Very high8 Ų839.2 Ų39.24%0.03720%0.202CC..  trans-75.8154.4163.5-70.7-87.4000109.6G754 M787 S819 G821 D823 V825G754-H785 CarbonylContact C-O 3.57Å; G754-H785 WeakPolarHBondContact CA-O 3.48Å; G754-H785 PolarHBondContact O-N 2.95Å; H785-M787 VanDerWaalsContact C-N 3.33Å; H785-M787 VanDerWaalsContact CB-O 3.28Å; H785-M787 WeakPolarHBondContact CB-O 3.45Å; H785-S819 WeakPolarHBondContact NE2-CB 3.37Å; H785-S819 PolarHBondContact NE2-OG 3.03Å; H785-G821 PolarHBondContact CE1-N 2.9Å; H785-D823 WeakPolarHBondContact CA-OD2 3.32Å; H785-D823 WeakPolarHBondContact CB-OD2 3.35Å; H785-D823 IonicContact CE1-OD1 3.37Å; H785-D823 IonicContact CG-OD1 2.92Å; H785-D823 IonicContact CG-OD2 3.91Å; H785-D823 IonicContact ND1-OD1 3.74Å; H785-D823 PolarHBondContact ND1-OD1 3.47Å; H785-D823 IonicContact ND1-OD2 3.09Å; H785-D823 PolarHBondContact ND1-OD2 2.72Å; H785-D823 VanDerWaalsContact ND1-OD2 3.17Å; H785-V825 PolarHBondContact CE1-O 3.03Å
786T96.7Very high95Very high36 Ų3635.7 Ų35.722%0.22120%0.196CC..SBendtrans-86-10173.555.10000113N36 S37 N53 D823N36-T786 HydrophobicContact CB-CG2 4.43Å; S37-T786 WeakPolarHBondContact OG-CG2 3.48Å; N53-T786 HydrophobicContact CB-CG2 3.82Å; N53-T786 VanDerWaalsContact CG-CG2 3.46Å; N53-T786 WeakPolarHBondContact OD1-CG2 3.28Å; T786-D823 PolarHBondContact N-OD2 2.73Å; T786-D823 VanDerWaalsContact OG1-CB 3.3Å; T786-D823 WeakPolarHBondContact OG1-CB 3.36Å
787M97.2Very high95Very high71 Ų7136.5 Ų36.535%0.3519%0.194SC..SBendtrans-139.6177.8179.4-59.3-176.46700110.3G754 H785 V789 A822 D823G754-M787 WeakPolarHBondContact CA-O 3.39Å; H785-M787 VanDerWaalsContact C-N 3.33Å; H785-M787 VanDerWaalsContact CB-O 3.28Å; H785-M787 WeakPolarHBondContact CB-O 3.45Å; M787-V789 PolarHBondContact O-N 2.78Å; M787-A822 HydrophobicContact CB-CB 3.93Å; M787-A822 HydrophobicContact CE-CB 4.39Å; M787-D823 HydrophobicContact CB-CB 4.05Å; M787-D823 HydrophobicContact CG-CB 4.08Å; M787-D823 HydrophobicContact SD-CB 4.43Å
788V98.3Very high94.9Very high36 Ų3636.4 Ų36.422%0.21820%0.196CC..  trans-40.7127.8-177.7-173.50000113.6T731 E752 K790 A822T731-V788 HydrophobicContact CG2-CG1 3.76Å; E752-V788 HydrophobicContact CG-CG2 3.79Å; E752-V788 VanDerWaalsContact O-CA 3.28Å; E752-V788 WeakPolarHBondContact O-CA 3.46Å; E752-V788 WeakPolarHBondContact O-CG2 3.46Å; E752-V788 PolarHBondContact O-N 2.97Å; V788-K790 PolarHBondContact O-N 3.3Å; V788-A822 HydrophobicContact CB-CB 4.04Å; V788-A822 PolarHBondContact O-N 2.63Å
789V98.7Very high94.7Very high0 Ų034 Ų340%019%0.185CC..EExtended strand (participates in β ladder)trans-74.8113.5167.1-173.40000109T731 A732 L751 I756 M787 L792T731-V789 WeakPolarHBondContact CB-O 3.5Å; T731-V789 PolarHBondContact OG1-O 3.09Å; A732-V789 HydrophobicContact CB-CG1 4.16Å; L751-V789 PolarHBondContact O-N 3.36Å; I756-V789 HydrophobicContact CG1-CG1 4.43Å; I756-V789 HydrophobicContact CG1-CG2 3.96Å; M787-V789 PolarHBondContact O-N 2.78Å; V789-L792 HydrophobicContact CG1-CD2 3.88Å; V789-L792 HydrophobicContact CG1-CG 3.96Å
790K98.3Very high94.5Very high74 Ų7437.1 Ų37.132%0.32220%0.196SC..EExtended strand (participates in β ladder)trans-85.7-38.2-174.1-72.7-73.3-168.5145.20113.1V379 V788 A820 A822V379-K790 WeakPolarHBondContact O-CB 3.22Å; V379-K790 WeakPolarHBondContact O-CG 3.45Å; V788-K790 PolarHBondContact O-N 3.3Å; K790-A820 PolarHBondContact N-O 2.62Å; K790-A822 HydrophobicContact CG-CB 4.33Å
791R98.3Very high94.2Very high13 Ų1334 Ų345%0.04918%0.181CC..EExtended strand (participates in β ladder)trans-151.1144.2-176.6-152.571.3154.4-166.4-16.2110.7D381 M382 S819 A820D381-R791 VanDerWaalsContact CG-NH2 3.3Å; D381-R791 WeakPolarHBondContact OD1-CD 3.46Å; D381-R791 IonicContact OD1-CZ 3.29Å; D381-R791 IonicContact OD1-NE 3.51Å; D381-R791 PolarHBondContact OD1-NE 3.5Å; D381-R791 IonicContact OD1-NH2 2.97Å; D381-R791 PolarHBondContact OD1-NH2 3.48Å; D381-R791 IonicContact OD2-CZ 3.26Å; D381-R791 IonicContact OD2-NH2 2.81Å; D381-R791 PolarHBondContact OD2-NH2 3.08Å; M382-R791 HydrophobicContact CG-CB 4.08Å; M382-R791 HydrophobicContact CG-CG 3.89Å; R791-S819 WeakPolarHBondContact O-CA 3.49Å; R791-A820 HydrophobicContact CB-CB 4.16Å; R791-A820 PolarHBondContact N-O 3.11Å; R791-A820 PolarHBondContact O-N 3.01Å
792L98.6Very high94Very high4 Ų432.5 Ų32.52%0.02117%0.172CC..EExtended strand (participates in β ladder)trans-128.3134.6171.9-69.9176.1000108.3A732 A748 G750 I756 V789 L817 A818 S819A732-L792 HydrophobicContact CB-CB 4.34Å; A732-L792 HydrophobicContact CB-CD1 4.09Å; A732-L792 HydrophobicContact CB-CG 3.87Å; A748-L792 HydrophobicContact CB-CD1 3.96Å; G750-L792 VanDerWaalsContact N-CD1 3.33Å; I756-L792 HydrophobicContact CD1-CD2 3.97Å; I756-L792 HydrophobicContact CG1-CD2 4.34Å; I756-L792 HydrophobicContact CG2-CD1 4.38Å; I756-L792 HydrophobicContact CG2-CD2 4.43Å; V789-L792 HydrophobicContact CG1-CD2 3.88Å; V789-L792 HydrophobicContact CG1-CG 3.96Å; L792-L817 HydrophobicContact CB-CD1 4.32Å; L792-L817 HydrophobicContact CD2-CD1 4.37Å; L792-L817 HydrophobicContact CD2-CD2 4.37Å; L792-L817 HydrophobicContact CD2-CG 4.49Å; L792-A818 WeakPolarHBondContact CA-O 3.31Å; L792-S819 VanDerWaalsContact CD2-CB 3.49Å
793R98.1Very high93.6Very high57 Ų5734.2 Ų34.222%0.21518%0.176CC..EExtended strand (participates in β ladder)trans-143.8122175.3-70.1-64-169.3178.4-0.6110.7M382 W384 A818M382-R793 HydrophobicContact CG-CB 4.35Å; M382-R793 HydrophobicContact CG-CG 3.87Å; M382-R793 HydrophobicContact SD-CB 4.05Å; M382-R793 HydrophobicContact SD-CG 4.19Å; W384-R793 PolarHBondContact NE1-O 3.26Å; R793-A818 PolarHBondContact N-O 3.17Å; R793-A818 PolarHBondContact O-N 3.47Å
794W97.8Very high92Very high17 Ų1737.5 Ų37.56%0.06422%0.215CC..EExtended strand (participates in β ladder)trans-71.4141.8168.3-66.299.6000111S734 C736 P737 L746 A748 L758 V815 L817 I831S734-W794 PolarHBondContact O-NE1 3.3Å; S734-W794 VanDerWaalsContact OG-CD1 3.22Å; C736-W794 HydrophobicContact CB-CD2 4.02Å; C736-W794 HydrophobicContact CB-CE3 4.46Å; C736-W794 HydrophobicContact CB-CG 4.35Å; C736-W794 HydrophobicContact CB-CZ2 4.15Å; P737-W794 VanDerWaalsContact CD-CB 3.42Å; P737-W794 HydrophobicContact CG-CB 4.24Å; L746-W794 HydrophobicContact CD2-CH2 3.68Å; L746-W794 HydrophobicContact CD2-CZ2 4.12Å; L746-W794 HydrophobicContact CD2-CZ3 4.42Å; L746-W794 HydrophobicContact CG-CH2 4.19Å; L746-W794 HydrophobicContact CG-CZ2 4.14Å; A748-W794 HydrophobicContact CB-CZ2 3.84Å; L758-W794 HydrophobicContact CD2-CH2 4.38Å; L758-W794 HydrophobicContact CD2-CZ2 4.36Å; W794-V815 HydrophobicContact CE3-CB 4.33Å; W794-V815 HydrophobicContact CE3-CG2 4.21Å; W794-V815 HydrophobicContact CH2-CG2 4.42Å; W794-V815 HydrophobicContact CZ3-CB 4.18Å; W794-V815 HydrophobicContact CZ3-CG2 3.6Å; W794-L817 HydrophobicContact CD2-CB 4.29Å; W794-L817 HydrophobicContact CD2-CD1 3.86Å; W794-L817 HydrophobicContact CE3-CB 3.84Å; W794-L817 HydrophobicContact CE3-CD1 4.28Å; W794-L817 HydrophobicContact CG-CD1 4.15Å; W794-L817 HydrophobicContact CH2-CB 4.19Å; W794-L817 HydrophobicContact CH2-CD2 4.45Å; W794-L817 HydrophobicContact CZ2-CD1 4.33Å; W794-L817 HydrophobicContact CZ2-CD2 4.4Å; W794-L817 HydrophobicContact CZ3-CB 3.78Å; W794-I831 HydrophobicContact CH2-CD1 3.46Å; W794-I831 VanDerWaalsContact CH2-CD1 3.46Å; W794-I831 HydrophobicContact CZ3-CD1 3.62Å
795R96.6Very high90Very high13 Ų1338.8 Ų38.85%0.04923%0.229CC..  trans-63.8134.1170.4-176.1-179.9177.3-105-8.1109.2W384 G388 R797 L798 G799 Q816W384-R795 HydrophobicContact CD2-CB 4.15Å; W384-R795 HydrophobicContact CD2-CG 4.26Å; W384-R795 HydrophobicContact CE3-CB 4.47Å; W384-R795 HydrophobicContact CE3-CG 4.14Å; W384-R795 HydrophobicContact CH2-CB 4.22Å; W384-R795 HydrophobicContact CH2-CG 4.29Å; W384-R795 HydrophobicContact CZ2-CB 3.86Å; W384-R795 HydrophobicContact CZ2-CG 4.39Å; W384-R795 HydrophobicContact CZ3-CG 4.17Å; G388-R795 VanDerWaalsContact O-CZ 3.24Å; G388-R795 PolarHBondContact O-NE 3.19Å; G388-R795 PolarHBondContact O-NH2 2.93Å; R795-R797 PolarHBondContact NH1-O 2.99Å; R795-R797 PolarHBondContact O-N 3.2Å; R795-L798 PolarHBondContact NH1-O 3.25Å; R795-G799 PolarHBondContact NH1-O 3.3Å; R795-Q816 HydrophobicContact CB-CB 3.87Å; R795-Q816 WeakPolarHBondContact CB-O 3.37Å; R795-Q816 PolarHBondContact N-O 3.4Å
796P93.5Very high87.7Confident57 Ų5744.2 Ų44.237%0.3725%0.254SS..SBendtrans-75.212.6-176.431.8-37.4000114.2W384W384-P796 HydrophobicContact CB-CG 4.37Å
797R91.4Very high85.6Confident54 Ų5449.7 Ų49.720%0.20428%0.282CS..SBendtrans-136.7145.6-177.6-75-163.5179.9161.2-10.7110.7E387 E389 F738 R795E387-R797 WeakPolarHBondContact O-CD 3.46Å; E387-R797 PolarHBondContact O-NE 2.86Å; E387-R797 PolarHBondContact O-NH1 3.28Å; E387-R797 IonicContact OE2-CZ 2.94Å; E387-R797 IonicContact OE2-NE 3.78Å; E387-R797 IonicContact OE2-NH2 3.53Å; E387-R797 PolarHBondContact OE2-NH2 2.86Å; E389-R797 IonicContact OE1-CZ 3.17Å; E389-R797 IonicContact OE1-NH1 3.33Å; E389-R797 PolarHBondContact OE1-NH1 3.03Å; E389-R797 IonicContact OE1-NH2 3.47Å; F738-R797 VanDerWaalsContact CE2-C 3.46Å; R795-R797 PolarHBondContact NH1-O 2.99Å; R795-R797 PolarHBondContact O-N 3.2Å
798L91.3Very high84.1Confident65 Ų6548.6 Ų48.634%0.3428%0.281SS..SBendtrans-67.9158.6168.7-72170.2000110.9F738 R795 V815 L833F738-L798 HydrophobicContact CB-CD2 3.96Å; F738-L798 HydrophobicContact CD1-CD1 4.09Å; F738-L798 HydrophobicContact CD1-CD2 3.78Å; F738-L798 HydrophobicContact CD1-CG 3.7Å; F738-L798 HydrophobicContact CD2-CD2 3.54Å; F738-L798 HydrophobicContact CD2-CG 4Å; F738-L798 HydrophobicContact CE1-CD1 4.19Å; F738-L798 HydrophobicContact CE1-CD2 4.19Å; F738-L798 HydrophobicContact CE1-CG 3.66Å; F738-L798 HydrophobicContact CE2-CD2 3.95Å; F738-L798 HydrophobicContact CE2-CG 3.94Å; F738-L798 HydrophobicContact CG-CD2 3.44Å; F738-L798 VanDerWaalsContact CG-CD2 3.44Å; F738-L798 HydrophobicContact CG-CG 3.89Å; F738-L798 HydrophobicContact CZ-CD2 4.27Å; F738-L798 HydrophobicContact CZ-CG 3.79Å; R795-L798 PolarHBondContact NH1-O 3.25Å; L798-V815 HydrophobicContact CD2-CG1 3.8Å; L798-L833 HydrophobicContact CD2-CD1 4.49Å
799G90.4Very high82.6Confident6 Ų656 Ų566%0.06231%0.31CS..SBendtrans80.4173.5-179.600000114.2R795 E811 W814R795-G799 PolarHBondContact NH1-O 3.3Å; G799-E811 WeakPolarHBondContact CA-O 3.37Å; G799-E811 PolarHBondContact N-O 2.89Å; G799-W814 WeakPolarHBondContact CA-O 3.36Å; G799-W814 PolarHBondContact N-O 3.33Å
800R90.2Very high81.4Confident69 Ų6963.6 Ų63.626%0.2635%0.346SS..  trans-86.3136.3178.8-62.5176.3-70.7179.5-1.4110.9G802 H803 E811 W814 D830R800-G802 PolarHBondContact O-N 3.39Å; R800-H803 HydrophobicContact CB-CB 4.48Å; R800-H803 VanDerWaalsContact CB-CD2 3.5Å; R800-H803 WeakPolarHBondContact CB-CD2 3.3Å; R800-H803 PolarHBondContact O-N 3.2Å; R800-E811 IonicContact CZ-OE1 3.9Å; R800-E811 PolarHBondContact N-OE2 3.44Å; R800-E811 IonicContact NE-OE1 3.97Å; R800-E811 PolarHBondContact NE-OE1 3.24Å; R800-E811 IonicContact NE-OE2 3.33Å; R800-E811 PolarHBondContact NE-OE2 2.8Å; R800-E811 IonicContact NH2-OE1 2.88Å; R800-E811 PolarHBondContact NH2-OE1 3.14Å; R800-E811 IonicContact NH2-OE2 3.31Å; R800-W814 HydrophobicContact CG-CB 3.89Å; R800-W814 HydrophobicContact CG-CD2 4.48Å; R800-W814 HydrophobicContact CG-CG 4.11Å; R800-D830 WeakPolarHBondContact CD-OD2 3.48Å; R800-D830 HydrophobicContact CG-CB 4.49Å
801G85.6Confident80.5Confident2 Ų261.3 Ų61.32%0.02134%0.336CS..THydrogen-bonded Turntrans-58135.2178.500000111.9H803 Q816G801-H803 VanDerWaalsContact C-N 3.27Å; G801-H803 PolarHBondContact O-N 2.94Å; G801-Q816 VanDerWaalsContact N-CD 3.28Å
802G82.3Confident79.7Confident43 Ų4365 Ų6544%0.44335%0.354SS..THydrogen-bonded Turntrans84-19.7-179.100000115.2I414 R800 G804I414-G802 WeakPolarHBondContact CD1-O 3.36Å; R800-G802 PolarHBondContact O-N 3.39Å; G802-G804 PolarHBondContact O-N 2.83Å; G802-G804 VanDerWaalsContact O-N 3.16Å
803H79.4Confident79.2Confident71 Ų7165.8 Ų65.833%0.32936%0.361SS..  trans-74.8107.2178.3-71.8-99.9000110.5R800 G801 G805 E811R800-H803 HydrophobicContact CB-CB 4.48Å; R800-H803 VanDerWaalsContact CB-CD2 3.5Å; R800-H803 WeakPolarHBondContact CB-CD2 3.3Å; R800-H803 PolarHBondContact O-N 3.2Å; G801-H803 VanDerWaalsContact C-N 3.27Å; G801-H803 PolarHBondContact O-N 2.94Å; H803-G805 PolarHBondContact O-N 3.38Å; H803-G805 VanDerWaalsContact O-N 3.17Å; H803-E811 IonicContact ND1-OE1 3.76Å
804G57.3Low78.9Confident88 Ų8864.5 Ų64.591%0.90736%0.356SS*.SBendtrans-71.8101.9175.700000111.4G802G802-G804 PolarHBondContact O-N 2.83Å; G802-G804 VanDerWaalsContact O-N 3.16Å
805G53Low78.8Confident31 Ų3163.8 Ų63.832%0.3235%0.354SS..  trans161.248.5-178.400000113.3H803 D807 S808H803-G805 PolarHBondContact O-N 3.38Å; H803-G805 VanDerWaalsContact O-N 3.17Å; G805-D807 PolarHBondContact O-N 3.2Å; G805-S808 PolarHBondContact O-N 3.36Å; G805-S808 PolarHBondContact O-OG 3.25Å; G805-S808 VanDerWaalsContact O-OG 3.13Å
806Q49.7Very low78.8Confident122 Ų12263.2 Ų63.257%0.5735%0.352SS*.THydrogen-bonded Turntrans-60.1-16.3-174.7-69179.8-13.700114Q812Q806-Q812 PolarHBondContact O-NE2 3.24Å; Q806-Q812 VanDerWaalsContact O-NE2 3.17Å
807D51.5Low79Confident150 Ų15060.5 Ų60.580%0.80233%0.334SS*.THydrogen-bonded Turntrans-100.3-1.4-180-63.7-35.1000114.2G805 K809G805-D807 PolarHBondContact O-N 3.2Å; D807-K809 PolarHBondContact O-N 3.4Å
808S65.4Low79.4Confident49 Ų4958 Ų5834%0.34333%0.325SS..  trans-74.9128.617474.50000109.5G805 E810 E811 Q812G805-S808 PolarHBondContact O-N 3.36Å; G805-S808 PolarHBondContact O-OG 3.25Å; G805-S808 VanDerWaalsContact O-OG 3.13Å; S808-E810 PolarHBondContact O-N 2.97Å; S808-E810 VanDerWaalsContact O-N 3.11Å; S808-E811 PolarHBondContact O-N 2.85Å; S808-E811 VanDerWaalsContact O-N 3.12Å; S808-E811 WeakPolarHBondContact OG-CB 3.26Å; S808-E811 VanDerWaalsContact OG-CG 3.26Å; S808-E811 WeakPolarHBondContact OG-CG 3.4Å; S808-E811 PolarHBondContact OG-N 3.33Å; S808-Q812 PolarHBondContact O-N 2.99Å
809K67.3Low79.7Confident190 Ų19054.9 Ų54.983%0.82631%0.308SS*.THydrogen-bonded Turntrans-56.5-27.4177.2-72.8-173.2176.7-176.40112.6D807D807-K809 PolarHBondContact O-N 3.4Å
810E72.9Confident80.1Confident161 Ų16154.6 Ų54.675%0.75231%0.306SS*.THydrogen-bonded Turntrans-70.7-42.4177.6-68.5-175.517300112.2S808 A813S808-E810 PolarHBondContact O-N 2.97Å; S808-E810 VanDerWaalsContact O-N 3.11Å; E810-A813 WeakPolarHBondContact O-CB 3.3Å; E810-A813 PolarHBondContact O-N 2.88Å
811E80.9Confident80.4Confident25 Ų2551.3 Ų51.312%0.11729%0.293CS..G310 helixtrans-70-32.5176.7-73.1-60.6147.600112.3G799 R800 H803 S808 A813 W814G799-E811 WeakPolarHBondContact CA-O 3.37Å; G799-E811 PolarHBondContact N-O 2.89Å; R800-E811 IonicContact CZ-OE1 3.9Å; R800-E811 PolarHBondContact N-OE2 3.44Å; R800-E811 IonicContact NE-OE1 3.97Å; R800-E811 PolarHBondContact NE-OE1 3.24Å; R800-E811 IonicContact NE-OE2 3.33Å; R800-E811 PolarHBondContact NE-OE2 2.8Å; R800-E811 IonicContact NH2-OE1 2.88Å; R800-E811 PolarHBondContact NH2-OE1 3.14Å; R800-E811 IonicContact NH2-OE2 3.31Å; H803-E811 IonicContact ND1-OE1 3.76Å; S808-E811 PolarHBondContact O-N 2.85Å; S808-E811 VanDerWaalsContact O-N 3.12Å; S808-E811 WeakPolarHBondContact OG-CB 3.26Å; S808-E811 VanDerWaalsContact OG-CG 3.26Å; S808-E811 WeakPolarHBondContact OG-CG 3.4Å; S808-E811 PolarHBondContact OG-N 3.33Å; E811-A813 PolarHBondContact O-N 3.23Å; E811-A813 VanDerWaalsContact O-N 3.09Å; E811-W814 PolarHBondContact O-N 3.24Å
812Q80.7Confident81Confident91 Ų9151.7 Ų51.743%0.42530%0.296SS..G310 helixtrans-65.9-12.6177.2-67.9-176.23.100113.7Q806 S808 W814Q806-Q812 PolarHBondContact O-NE2 3.24Å; Q806-Q812 VanDerWaalsContact O-NE2 3.17Å; S808-Q812 PolarHBondContact O-N 2.99Å; Q812-W814 VanDerWaalsContact C-N 3.28Å
813A87.4Confident81.7Confident20 Ų2049.8 Ų49.817%0.16528%0.276CS..G310 helixtrans-78.4-9.8172.800000113.4E810 E811 L833E810-A813 WeakPolarHBondContact O-CB 3.3Å; E810-A813 PolarHBondContact O-N 2.88Å; E811-A813 PolarHBondContact O-N 3.23Å; E811-A813 VanDerWaalsContact O-N 3.09Å; A813-L833 WeakPolarHBondContact O-CB 3.43Å; A813-L833 PolarHBondContact O-N 3Å
814W92.5Very high82.6Confident30 Ų3048 Ų4811%0.11427%0.268CS..EExtended strand (participates in β ladder)trans-106.1144.3-174.8-64.489.8000112.7A3 G799 R800 E811 Q812 D830 I831 N832A3-W814 HydrophobicContact CB-CH2 4.45Å; A3-W814 HydrophobicContact CB-CZ2 4.29Å; G799-W814 WeakPolarHBondContact CA-O 3.36Å; G799-W814 PolarHBondContact N-O 3.33Å; R800-W814 HydrophobicContact CG-CB 3.89Å; R800-W814 HydrophobicContact CG-CD2 4.48Å; R800-W814 HydrophobicContact CG-CG 4.11Å; E811-W814 PolarHBondContact O-N 3.24Å; Q812-W814 VanDerWaalsContact C-N 3.28Å; W814-D830 HydrophobicContact CE3-CB 3.88Å; W814-D830 HydrophobicContact CZ3-CB 3.95Å; W814-I831 WeakPolarHBondContact CA-O 3.46Å; W814-N832 HydrophobicContact CD2-CB 4.17Å; W814-N832 HydrophobicContact CE3-CB 3.86Å; W814-N832 HydrophobicContact CH2-CB 3.7Å; W814-N832 HydrophobicContact CZ2-CB 3.99Å; W814-N832 HydrophobicContact CZ3-CB 3.63Å
815V95.3Very high84.5Confident2 Ų243.9 Ų43.91%0.01223%0.225CC..EExtended strand (participates in β ladder)trans-131.3153.5168.9-710000109.3F738 W794 L798 I831 L833F738-V815 HydrophobicContact CB-CG1 4.47Å; F738-V815 HydrophobicContact CD2-CG1 3.66Å; F738-V815 HydrophobicContact CE2-CG1 4.4Å; F738-V815 HydrophobicContact CG-CG1 4.42Å; W794-V815 HydrophobicContact CE3-CB 4.33Å; W794-V815 HydrophobicContact CE3-CG2 4.21Å; W794-V815 HydrophobicContact CH2-CG2 4.42Å; W794-V815 HydrophobicContact CZ3-CB 4.18Å; W794-V815 HydrophobicContact CZ3-CG2 3.6Å; L798-V815 HydrophobicContact CD2-CG1 3.8Å; V815-I831 HydrophobicContact CG2-CB 4.02Å; V815-I831 HydrophobicContact CG2-CG2 4.19Å; V815-I831 PolarHBondContact N-O 3.14Å; V815-I831 PolarHBondContact O-N 3.21Å; V815-L833 HydrophobicContact CG1-CD1 3.78Å; V815-L833 HydrophobicContact CG1-CD2 4.43Å; V815-L833 HydrophobicContact CG1-CG 4.15Å; V815-L833 HydrophobicContact CG2-CD1 4.49Å; V815-L833 HydrophobicContact CG2-CD2 3.73Å; V815-L833 HydrophobicContact CG2-CG 3.97Å
816Q96.8Very high86.7Confident2 Ų242.4 Ų42.41%0.00921%0.21CC..EExtended strand (participates in β ladder)trans-114.4134.9179.4-66.7-171.5-53.900112R795 G801 I828 F829 D830R795-Q816 HydrophobicContact CB-CB 3.87Å; R795-Q816 WeakPolarHBondContact CB-O 3.37Å; R795-Q816 PolarHBondContact N-O 3.4Å; G801-Q816 VanDerWaalsContact N-CD 3.28Å; Q816-I828 HydrophobicContact CB-CG2 4.36Å; Q816-F829 VanDerWaalsContact CA-O 3.25Å; Q816-F829 WeakPolarHBondContact CA-O 3.28Å; Q816-D830 VanDerWaalsContact CG-OD1 3.29Å; Q816-D830 WeakPolarHBondContact CG-OD1 3.42Å; Q816-D830 PolarHBondContact NE2-OD1 3.29Å
817L98.1Very high89Confident0 Ų036.6 Ų36.60%018%0.183CC..EExtended strand (participates in β ladder)trans-116127.8174.9176.465.6000109.3A748 I756 L758 L792 W794 I828 F829 I831A748-L817 HydrophobicContact CB-CD1 4.13Å; A748-L817 HydrophobicContact CB-CD2 3.56Å; I756-L817 HydrophobicContact CG2-CD2 4.24Å; L758-L817 HydrophobicContact CD2-CD2 4.38Å; L792-L817 HydrophobicContact CB-CD1 4.32Å; L792-L817 HydrophobicContact CD2-CD1 4.37Å; L792-L817 HydrophobicContact CD2-CD2 4.37Å; L792-L817 HydrophobicContact CD2-CG 4.49Å; W794-L817 HydrophobicContact CD2-CB 4.29Å; W794-L817 HydrophobicContact CD2-CD1 3.86Å; W794-L817 HydrophobicContact CE3-CB 3.84Å; W794-L817 HydrophobicContact CE3-CD1 4.28Å; W794-L817 HydrophobicContact CG-CD1 4.15Å; W794-L817 HydrophobicContact CH2-CB 4.19Å; W794-L817 HydrophobicContact CH2-CD2 4.45Å; W794-L817 HydrophobicContact CZ2-CD1 4.33Å; W794-L817 HydrophobicContact CZ2-CD2 4.4Å; W794-L817 HydrophobicContact CZ3-CB 3.78Å; L817-I828 CarbonylContact O-C 3.54Å; L817-I828 WeakPolarHBondContact O-CA 3.45Å; L817-F829 PolarHBondContact N-O 3.3Å; L817-F829 PolarHBondContact O-N 3.31Å; L817-I831 HydrophobicContact CB-CD1 3.88Å; L817-I831 HydrophobicContact CD2-CD1 4.2Å
818A98.4Very high91.2Very high0 Ų029.5 Ų29.50%015%0.145CC..EExtended strand (participates in β ladder)trans-100.8144.4168.800000111.3M382 W384 I391 L792 R793 K827 I828M382-A818 HydrophobicContact CE-CB 4.23Å; M382-A818 HydrophobicContact SD-CB 3.63Å; W384-A818 HydrophobicContact CZ2-CB 3.74Å; I391-A818 HydrophobicContact CD1-CB 3.32Å; L792-A818 WeakPolarHBondContact CA-O 3.31Å; R793-A818 PolarHBondContact N-O 3.17Å; R793-A818 PolarHBondContact O-N 3.47Å; A818-K827 CarbonylContact C-O 3.51Å; A818-K827 VanDerWaalsContact CA-O 3.28Å; A818-K827 WeakPolarHBondContact CA-O 3.34Å; A818-I828 HydrophobicContact CB-CG1 4.37Å
819S98.6Very high92.7Very high0 Ų027.1 Ų27.10%013%0.128CC..EExtended strand (participates in β ladder)trans-132.7142.2176.167.70000112.5M382 H785 R791 L792 V826 K827 F829M382-S819 WeakPolarHBondContact CE-O 3.43Å; H785-S819 WeakPolarHBondContact NE2-CB 3.37Å; H785-S819 PolarHBondContact NE2-OG 3.03Å; R791-S819 WeakPolarHBondContact O-CA 3.49Å; L792-S819 VanDerWaalsContact CD2-CB 3.49Å; S819-V826 WeakPolarHBondContact O-CA 3.11Å; S819-K827 PolarHBondContact N-O 2.9Å; S819-K827 PolarHBondContact O-N 3.06Å; S819-F829 WeakPolarHBondContact OG-CE2 3.43Å
820A98.3Very high94Very high0 Ų018.8 Ų18.80%09%0.092CC..EExtended strand (participates in β ladder)trans-116132.4174.100000108.4V379 M382 K790 R791V379-A820 HydrophobicContact CB-CB 3.79Å; V379-A820 HydrophobicContact CG1-CB 3.54Å; M382-A820 HydrophobicContact CE-CB 3.39Å; K790-A820 PolarHBondContact N-O 2.62Å; R791-A820 HydrophobicContact CB-CB 4.16Å; R791-A820 PolarHBondContact N-O 3.11Å; R791-A820 PolarHBondContact O-N 3.01Å
821G97.7Very high95.1Very high0 Ų011.1 Ų11.10%06%0.057CC..EExtended strand (participates in β ladder)trans-115.4154.6-179.600000113.9V379 H785 D823 H824 V825V379-G821 PolarHBondContact N-O 3.39Å; V379-G821 VanDerWaalsContact N-O 3.15Å; H785-G821 PolarHBondContact CE1-N 2.9Å; G821-D823 WeakPolarHBondContact CA-OD1 3.09Å; G821-D823 PolarHBondContact O-N 3.04Å; G821-H824 PolarHBondContact O-N 2.95Å; G821-V825 PolarHBondContact N-O 3.33Å
822A98.1Very high95.6Very high11 Ų1110.4 Ų10.49%0.0915%0.054CC..THydrogen-bonded Turntrans-68-9.9165.700000112.8A378 M787 V788 K790 H824A378-A822 HydrophobicContact CB-CB 4.45Å; M787-A822 HydrophobicContact CB-CB 3.93Å; M787-A822 HydrophobicContact CE-CB 4.39Å; V788-A822 HydrophobicContact CB-CB 4.04Å; V788-A822 PolarHBondContact O-N 2.63Å; K790-A822 HydrophobicContact CG-CB 4.33Å; A822-H824 PolarHBondContact O-CD2 3.29Å; A822-H824 VanDerWaalsContact O-CD2 3.25Å; A822-H824 PolarHBondContact O-N 3.4Å
823D97.3Very high96.1Very high3 Ų36.8 Ų6.82%0.0164%0.037CC..THydrogen-bonded Turntrans-8312.9172.462-7.2000113.2C35 H785 T786 M787 G821 V825C35-D823 HydrophobicContact CB-CB 4.25Å; C35-D823 WeakPolarHBondContact CB-O 3.24Å; H785-D823 WeakPolarHBondContact CA-OD2 3.32Å; H785-D823 WeakPolarHBondContact CB-OD2 3.35Å; H785-D823 IonicContact CE1-OD1 3.37Å; H785-D823 IonicContact CG-OD1 2.92Å; H785-D823 IonicContact CG-OD2 3.91Å; H785-D823 IonicContact ND1-OD1 3.74Å; H785-D823 PolarHBondContact ND1-OD1 3.47Å; H785-D823 IonicContact ND1-OD2 3.09Å; H785-D823 PolarHBondContact ND1-OD2 2.72Å; H785-D823 VanDerWaalsContact ND1-OD2 3.17Å; T786-D823 PolarHBondContact N-OD2 2.73Å; T786-D823 VanDerWaalsContact OG1-CB 3.3Å; T786-D823 WeakPolarHBondContact OG1-CB 3.36Å; M787-D823 HydrophobicContact CB-CB 4.05Å; M787-D823 HydrophobicContact CG-CB 4.08Å; M787-D823 HydrophobicContact SD-CB 4.43Å; G821-D823 WeakPolarHBondContact CA-OD1 3.09Å; G821-D823 PolarHBondContact O-N 3.04Å; D823-V825 PolarHBondContact O-N 2.8Å; D823-V825 PolarHBondContact OD1-N 2.98Å
824H97.4Very high96Very high32 Ų3210 Ų1015%0.1486%0.059CC..SBendtrans73.34.4176.9-36.9167.7000114H375 F376 N377 A378 G821 A822H375-H824 WeakPolarHBondContact O-CB 3.04Å; F376-H824 PolarHBondContact O-CE1 3.42Å; F376-H824 PolarHBondContact O-ND1 3.29Å; N377-H824 VanDerWaalsContact C-CG 3.42Å; N377-H824 VanDerWaalsContact CA-CD2 3.46Å; N377-H824 WeakPolarHBondContact CA-CD2 3.45Å; N377-H824 WeakPolarHBondContact O-CB 3.36Å; A378-H824 PolarHBondContact N-CD2 3.4Å; G821-H824 PolarHBondContact O-N 2.95Å; A822-H824 PolarHBondContact O-CD2 3.29Å; A822-H824 VanDerWaalsContact O-CD2 3.25Å; A822-H824 PolarHBondContact O-N 3.4Å
825V97.8Very high95.6Very high2 Ų210.8 Ų10.81%0.0127%0.071CC..  trans-96.8139.9-174.6-177.60000111.3V11 S12 C13 H785 G821 D823 K827V11-V825 HydrophobicContact CG1-CG1 3.66Å; S12-V825 WeakPolarHBondContact O-CA 3.13Å; S12-V825 WeakPolarHBondContact O-CG1 3.31Å; C13-V825 HydrophobicContact CB-CG2 4.07Å; H785-V825 PolarHBondContact CE1-O 3.03Å; G821-V825 PolarHBondContact N-O 3.33Å; D823-V825 PolarHBondContact O-N 2.8Å; D823-V825 PolarHBondContact OD1-N 2.98Å; V825-K827 HydrophobicContact CG1-CD 4.37Å; V825-K827 HydrophobicContact CG1-CG 3.63Å
826V98.4Very high95.1Very high0 Ų013 Ų130%08%0.083CC..EExtended strand (participates in β ladder)trans-106.4128161.6-176.10000108.2V11 S12 V379 M382 T393 S819V11-V826 WeakPolarHBondContact CA-O 3.44Å; S12-V826 PolarHBondContact N-O 3.12Å; S12-V826 PolarHBondContact O-N 3.17Å; S12-V826 VanDerWaalsContact O-N 3.11Å; V379-V826 HydrophobicContact CB-CG2 4.5Å; V379-V826 HydrophobicContact CG1-CG2 4.03Å; V379-V826 HydrophobicContact CG2-CG2 3.95Å; M382-V826 HydrophobicContact CE-CG1 4.19Å; T393-V826 HydrophobicContact CG2-CG1 4.18Å; T393-V826 HydrophobicContact CG2-CG2 3.99Å; S819-V826 WeakPolarHBondContact O-CA 3.11Å
827K98Very high95Very high1 Ų113.6 Ų13.60%0.0049%0.087CC..EExtended strand (participates in β ladder)trans-118.1147174.6-54.5-169.9-179.7-170.50110.9H10 V11 L51 C782 Q783 G784 A818 S819 V825 F829H10-K827 VanDerWaalsContact O-CA 3.29Å; H10-K827 WeakPolarHBondContact O-CA 3.48Å; V11-K827 HydrophobicContact CG2-CG 4.37Å; L51-K827 VanDerWaalsContact CD1-NZ 3.32Å; C782-K827 PolarHBondContact O-NZ 3.19Å; Q783-K827 VanDerWaalsContact C-NZ 3.31Å; Q783-K827 WeakPolarHBondContact O-CD 3.38Å; Q783-K827 PolarHBondContact O-NZ 3.11Å; G784-K827 PolarHBondContact O-NZ 3.17Å; A818-K827 CarbonylContact C-O 3.51Å; A818-K827 VanDerWaalsContact CA-O 3.28Å; A818-K827 WeakPolarHBondContact CA-O 3.34Å; S819-K827 PolarHBondContact N-O 2.9Å; S819-K827 PolarHBondContact O-N 3.06Å; V825-K827 HydrophobicContact CG1-CD 4.37Å; V825-K827 HydrophobicContact CG1-CG 3.63Å; K827-F829 HydrophobicContact CB-CE1 4.36Å; K827-F829 HydrophobicContact CB-CE2 3.79Å; K827-F829 HydrophobicContact CB-CZ 3.69Å; K827-F829 HydrophobicContact CD-CE1 4.28Å; K827-F829 HydrophobicContact CD-CZ 3.78Å; K827-F829 HydrophobicContact CG-CZ 4.36Å
828I97.6Very high94.8Very high0 Ų014.3 Ų14.30%09%0.091CC..EExtended strand (participates in β ladder)trans-122.1132.4168.2-52.2173.9000107.5C9 H10 W384 I391 W416 Q816 L817 A818C9-I828 PolarHBondContact N-O 3.14Å; C9-I828 VanDerWaalsContact SG-C 3.56Å; C9-I828 WeakPolarHBondContact SG-CB 3.4Å; C9-I828 WeakPolarHBondContact SG-CG2 3.47Å; C9-I828 PolarHBondContact SG-O 3.02Å; H10-I828 HydrophobicContact CB-CB 4.11Å; H10-I828 HydrophobicContact CB-CD1 4.23Å; H10-I828 HydrophobicContact CB-CG1 4.25Å; H10-I828 PolarHBondContact N-O 3.04Å; H10-I828 PolarHBondContact O-N 3.38Å; W384-I828 HydrophobicContact CH2-CD1 4.27Å; W384-I828 HydrophobicContact CH2-CG2 4.33Å; W384-I828 HydrophobicContact CZ2-CG2 4.46Å; I391-I828 HydrophobicContact CG2-CD1 4.32Å; W416-I828 HydrophobicContact CD2-CD1 3.6Å; W416-I828 HydrophobicContact CE3-CD1 3.46Å; W416-I828 VanDerWaalsContact CE3-CD1 3.46Å; W416-I828 HydrophobicContact CG-CD1 4.25Å; W416-I828 HydrophobicContact CH2-CD1 4.05Å; W416-I828 HydrophobicContact CZ2-CD1 4.14Å; W416-I828 HydrophobicContact CZ3-CD1 3.7Å; Q816-I828 HydrophobicContact CB-CG2 4.36Å; L817-I828 CarbonylContact O-C 3.54Å; L817-I828 WeakPolarHBondContact O-CA 3.45Å; A818-I828 HydrophobicContact CB-CG1 4.37Å
829F96.9Very high94.6Very high0 Ų015.1 Ų15.10%010%0.096CC..EExtended strand (participates in β ladder)trans-117.6135.5-178.5-54.1-84.3000110.9M6 D7 T8 I756 T779 Q783 Q816 L817 S819 K827 I831M6-F829 HydrophobicContact CE-CB 3.79Å; M6-F829 HydrophobicContact CE-CD1 3.27Å; M6-F829 HydrophobicContact CE-CD2 3.73Å; M6-F829 HydrophobicContact CE-CE1 3.61Å; M6-F829 HydrophobicContact CE-CE2 4.04Å; M6-F829 HydrophobicContact CE-CG 3.31Å; M6-F829 HydrophobicContact CE-CZ 3.98Å; M6-F829 HydrophobicContact CG-CB 4.31Å; M6-F829 HydrophobicContact CG-CD1 4.37Å; D7-F829 CarbonylContact O-C 3.58Å; D7-F829 WeakPolarHBondContact O-CA 3.28Å; T8-F829 HydrophobicContact CG2-CD1 4.4Å; T8-F829 HydrophobicContact CG2-CE1 4.28Å; T8-F829 WeakPolarHBondContact OG1-CD1 3.44Å; T8-F829 VanDerWaalsContact OG1-CE1 3.27Å; T8-F829 WeakPolarHBondContact OG1-CE1 3.42Å; I756-F829 HydrophobicContact CD1-CE2 3.72Å; I756-F829 HydrophobicContact CD1-CZ 4.06Å; T779-F829 HydrophobicContact CG2-CE1 4.47Å; T779-F829 HydrophobicContact CG2-CZ 4.4Å; Q783-F829 HydrophobicContact CB-CE1 4.36Å; Q816-F829 VanDerWaalsContact CA-O 3.25Å; Q816-F829 WeakPolarHBondContact CA-O 3.28Å; L817-F829 PolarHBondContact N-O 3.3Å; L817-F829 PolarHBondContact O-N 3.31Å; S819-F829 WeakPolarHBondContact OG-CE2 3.43Å; K827-F829 HydrophobicContact CB-CE1 4.36Å; K827-F829 HydrophobicContact CB-CE2 3.79Å; K827-F829 HydrophobicContact CB-CZ 3.69Å; K827-F829 HydrophobicContact CD-CE1 4.28Å; K827-F829 HydrophobicContact CD-CZ 3.78Å; K827-F829 HydrophobicContact CG-CZ 4.36Å; F829-I831 HydrophobicContact CB-CG1 4.43Å
830D95.3Very high94.4Very high14 Ų1415.9 Ų15.98%0.07510%0.102CC..EExtended strand (participates in β ladder)trans-90123.4167-70.9-24.5000108.7M6 D7 R800 W814 Q816M6-D830 CarbonylContact C-O 3.57Å; M6-D830 WeakPolarHBondContact CA-O 3.5Å; D7-D830 PolarHBondContact N-O 3.26Å; D7-D830 PolarHBondContact O-N 3Å; R800-D830 WeakPolarHBondContact CD-OD2 3.48Å; R800-D830 HydrophobicContact CG-CB 4.49Å; W814-D830 HydrophobicContact CE3-CB 3.88Å; W814-D830 HydrophobicContact CZ3-CB 3.95Å; Q816-D830 VanDerWaalsContact CG-OD1 3.29Å; Q816-D830 WeakPolarHBondContact CG-OD1 3.42Å; Q816-D830 PolarHBondContact NE2-OD1 3.29Å
831I95.3Very high94.1Very high0 Ų016.9 Ų16.90%011%0.108CC..EExtended strand (participates in β ladder)trans-121.5126.4-177.5-65.5164.9000109.3V5 M6 L746 L758 W794 W814 V815 L817 F829 L836V5-I831 WeakPolarHBondContact O-CA 3.15Å; M6-I831 HydrophobicContact CB-CG1 4.32Å; M6-I831 HydrophobicContact CG-CG1 4Å; L746-I831 HydrophobicContact CD2-CG2 4.44Å; L758-I831 HydrophobicContact CD1-CD1 3.77Å; L758-I831 HydrophobicContact CD1-CG1 4.23Å; L758-I831 HydrophobicContact CD1-CG2 4.19Å; L758-I831 HydrophobicContact CD2-CD1 4.23Å; W794-I831 HydrophobicContact CH2-CD1 3.46Å; W794-I831 VanDerWaalsContact CH2-CD1 3.46Å; W794-I831 HydrophobicContact CZ3-CD1 3.62Å; W814-I831 WeakPolarHBondContact CA-O 3.46Å; V815-I831 HydrophobicContact CG2-CB 4.02Å; V815-I831 HydrophobicContact CG2-CG2 4.19Å; V815-I831 PolarHBondContact N-O 3.14Å; V815-I831 PolarHBondContact O-N 3.21Å; L817-I831 HydrophobicContact CB-CD1 3.88Å; L817-I831 HydrophobicContact CD2-CD1 4.2Å; F829-I831 HydrophobicContact CB-CG1 4.43Å; I831-L836 HydrophobicContact CG2-CD1 3.69Å
832N92.6Very high93.9Very high10 Ų1018.1 Ų18.15%0.05312%0.115CC..EExtended strand (participates in β ladder)trans-93.8105.9-177.3-171.8-18.5000111.2V5 W814 S834 A835 L836V5-N832 PolarHBondContact O-N 3.46Å; W814-N832 HydrophobicContact CD2-CB 4.17Å; W814-N832 HydrophobicContact CE3-CB 3.86Å; W814-N832 HydrophobicContact CH2-CB 3.7Å; W814-N832 HydrophobicContact CZ2-CB 3.99Å; W814-N832 HydrophobicContact CZ3-CB 3.63Å; N832-S834 PolarHBondContact O-N 2.97Å; N832-S834 WeakPolarHBondContact OD1-CB 3.28Å; N832-S834 PolarHBondContact OD1-N 2.59Å; N832-S834 PolarHBondContact OD1-OG 2.83Å; N832-A835 HydrophobicContact CB-CB 4.06Å; N832-A835 PolarHBondContact O-N 3.34Å; N832-A835 VanDerWaalsContact O-N 3.16Å; N832-L836 WeakPolarHBondContact O-CG 3.35Å; N832-L836 PolarHBondContact O-N 3.04Å
833L89.9Confident93.6Very high16 Ų1618.6 Ų18.68%0.08412%0.117CC..THydrogen-bonded Turntrans-61.1-28.5177.8-62.7-179.2000113.5L746 L798 A813 V815 A835 L836L746-L833 HydrophobicContact CD2-CD2 3.72Å; L798-L833 HydrophobicContact CD2-CD1 4.49Å; A813-L833 WeakPolarHBondContact O-CB 3.43Å; A813-L833 PolarHBondContact O-N 3Å; V815-L833 HydrophobicContact CG1-CD1 3.78Å; V815-L833 HydrophobicContact CG1-CD2 4.43Å; V815-L833 HydrophobicContact CG1-CG 4.15Å; V815-L833 HydrophobicContact CG2-CD1 4.49Å; V815-L833 HydrophobicContact CG2-CD2 3.73Å; V815-L833 HydrophobicContact CG2-CG 3.97Å; L833-A835 VanDerWaalsContact C-N 3.32Å; L833-L836 HydrophobicContact CD2-CD1 4.09Å
834S85.3Confident93.3Very high88 Ų8819.8 Ų19.862%0.61513%0.125SC*.THydrogen-bonded Turntrans-77.5-18.9179.571.50000113.6N832N832-S834 PolarHBondContact O-N 2.97Å; N832-S834 WeakPolarHBondContact OD1-CB 3.28Å; N832-S834 PolarHBondContact OD1-N 2.59Å; N832-S834 PolarHBondContact OD1-OG 2.83Å
835A85.4Confident93Very high46 Ų4618.8 Ų18.838%0.3812%0.123SC..  trans-94.8-6.917800000113V5 N832 L833V5-A835 HydrophobicContact CG2-CB 3.95Å; N832-A835 HydrophobicContact CB-CB 4.06Å; N832-A835 PolarHBondContact O-N 3.34Å; N832-A835 VanDerWaalsContact O-N 3.16Å; L833-A835 VanDerWaalsContact C-N 3.32Å
836L83.3Confident92.5Very high48 Ų4820.3 Ų20.325%0.25113%0.133SC..  trans-890-176.1-79.7174.4000113.9V5 L746 K760 C776 I831 N832 L833V5-L836 HydrophobicContact CG1-CD2 3.33Å; V5-L836 HydrophobicContact CG1-CG 3.89Å; L746-L836 HydrophobicContact CD1-CD1 4.04Å; L746-L836 HydrophobicContact CD2-CD1 3.72Å; K760-L836 WeakPolarHBondContact CE-OXT 3.43Å; K760-L836 PolarHBondContact NZ-O 2.95Å; K760-L836 PolarHBondContact NZ-OXT 2.78Å; C776-L836 HydrophobicContact CB-CD2 3.47Å; C776-L836 VanDerWaalsContact CB-CD2 3.47Å; I831-L836 HydrophobicContact CG2-CD1 3.69Å; N832-L836 WeakPolarHBondContact O-CG 3.35Å; N832-L836 PolarHBondContact O-N 3.04Å; L833-L836 HydrophobicContact CD2-CD1 4.09Å

Retrieved 836 of 836 residues in 207.8 ms (Link to these results)

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