A0A075B5S0_MOUSE Loading...

Immunoglobulin heavy variable 16-1

AlphaFold DB , UniProt , Accession A0A075B5S0, Species MOUSE (Mus musculus, Mouse), Gene Ighv16-1, Length 99 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
1E52Low66.1Low197 Ų19790.2 Ų90.292%0.92154%0.542SS*.  01310-170.5174.5157.700106.2Q3E1-Q3 HydrophobicContact CG-CG 4.38Å; E1-Q3 PolarHBondContact OE1-NE2 3.43Å
2V57.8Low65.6Low61 Ų6185.5 Ų85.537%0.3753%0.526SS..  trans-94.2126.5-178.1178.30000108.2F28V2-F28 HydrophobicContact CG1-CD1 3.42Å; V2-F28 VanDerWaalsContact CG1-CD1 3.42Å; V2-F28 HydrophobicContact CG1-CE1 3.46Å; V2-F28 VanDerWaalsContact CG1-CE1 3.46Å
3Q74.6Confident66Low96 Ų9691.2 Ų91.245%0.44954%0.543SS..EExtended strand (participates in β ladder)trans-132.3134.5-178.6-65.8-175.1-7.400110.4E1 A25E1-Q3 HydrophobicContact CG-CG 4.38Å; E1-Q3 PolarHBondContact OE1-NE2 3.43Å; Q3-A25 HydrophobicContact CB-CB 4.09Å; Q3-A25 WeakPolarHBondContact O-CB 3.28Å; Q3-A25 PolarHBondContact O-N 3.19Å
4L71.8Confident66.7Low34 Ų3491.7 Ų91.718%0.17855%0.549CS..EExtended strand (participates in β ladder)trans-107.6138.3165-71.2174.8000107E23 E24 F28 M35 C97L4-E23 WeakPolarHBondContact CA-O 3.12Å; L4-E24 HydrophobicContact CD2-CB 4.23Å; L4-E24 HydrophobicContact CD2-CG 4.22Å; L4-F28 HydrophobicContact CD2-CE1 4.21Å; L4-F28 HydrophobicContact CD2-CZ 3.88Å; L4-M35 HydrophobicContact CD1-CE 3.85Å; L4-M35 HydrophobicContact CD2-CE 4.16Å; L4-C97 VanDerWaalsContact CB-SG 3.5Å; L4-C97 HydrophobicContact CD1-CB 4.29Å; L4-C97 WeakPolarHBondContact CD1-O 3.36Å
5V71.3Confident67.9Low76 Ų7689.5 Ų89.546%0.46155%0.553SS.*EExtended strand (participates in β ladder)trans-119112.6-177.5-1770000109.4C22 E23 A25V5-C22 WeakPolarHBondContact O-CA 3.11Å; V5-E23 PolarHBondContact N-O 2.82Å; V5-E23 PolarHBondContact O-N 3.37Å; V5-A25 HydrophobicContact CG2-CB 4.34Å
6E78.1Confident69.2Low77 Ų7785.4 Ų85.436%0.3653%0.534SS..EExtended strand (participates in β ladder)trans-81.3137.1175.9-57.187.4167.600111.9S21 W37 Y96 C97E6-S21 CarbonylContact C-O 3.48Å; E6-S21 VanDerWaalsContact CA-O 3.31Å; E6-S21 WeakPolarHBondContact CA-O 3.2Å; E6-W37 HydrophobicContact CG-CH2 4.16Å; E6-W37 HydrophobicContact CG-CZ3 4.01Å; E6-Y96 WeakPolarHBondContact OE1-CA 3.49Å; E6-C97 PolarHBondContact OE1-N 2.89Å; E6-C97 PolarHBondContact OE1-SG 3.1Å
7S75.3Confident70.5Confident67 Ų6784.6 Ų84.647%0.46953%0.532SS..EExtended strand (participates in β ladder)trans-144.7156.8170.683.10000111.8S21S7-S21 PolarHBondContact N-O 3.03Å; S7-S21 PolarHBondContact O-N 2.92Å; S7-S21 PolarHBondContact O-OG 3.32Å; S7-S21 VanDerWaalsContact O-OG 3.06Å; S7-S21 PolarHBondContact OG-OG 2.8Å
8G65.5Low71.6Confident49 Ų4981 Ų8151%0.50551%0.509SS..  trans90.1124.7-167.200000109.8L20G8-L20 WeakPolarHBondContact O-CD2 3.31Å
9G61.9Low72.7Confident66 Ų6681.7 Ų81.768%0.6850%0.504SS*.  trans172.830.9-169.300000112.5
10S61.9Low73.8Confident90 Ų9078.1 Ų78.163%0.62948%0.481SS*.  trans-67.1142.4172.753.10000109.8G12S10-G12 VanDerWaalsContact C-N 3.31Å; S10-G12 PolarHBondContact O-N 3.29Å
11L56.9Low74.8Confident179 Ų17975.4 Ų75.494%0.93747%0.465SS*.  trans-50.893.6168.6-82.6148.8000109.8Q13L11-Q13 PolarHBondContact O-N 2.81Å
12G60.3Low76.8Confident34 Ų3466 Ų6635%0.35142%0.421SS..PPolyproline II helixtrans-65.7133.2169.800000108.2S10S10-G12 VanDerWaalsContact C-N 3.31Å; S10-G12 PolarHBondContact O-N 3.29Å
13Q70Confident78.4Confident160 Ų16068.2 Ų68.275%0.74843%0.428SS*.PPolyproline II helixtrans-65.2148.9167.4-68-177.5-15.900108.9L11 G15 G16L11-Q13 PolarHBondContact O-N 2.81Å; Q13-G15 PolarHBondContact O-N 2.76Å; Q13-G16 WeakPolarHBondContact O-CA 3.37Å; Q13-G16 PolarHBondContact O-N 3.23Å
14P76.5Confident78.8Confident98 Ų9864.5 Ų64.564%0.63641%0.41SS*.THydrogen-bonded Turntrans-51131.3169.3-2634.7000110.8G16P14-G16 PolarHBondContact O-N 3.5Å
15G84.3Confident78.8Confident58 Ų5865.4 Ų65.460%0.59842%0.423SS*.THydrogen-bonded Turntrans81.9-8.6-173.100000115.1Q13 L87Q13-G15 PolarHBondContact O-N 2.76Å; G15-L87 PolarHBondContact N-O 2.93Å
16G88.5Confident78.9Confident24 Ų2465.2 Ų65.225%0.24743%0.425CS..  trans-73.6-175.9176.300000113.4Q13 P14 S86 L87Q13-G16 WeakPolarHBondContact O-CA 3.37Å; Q13-G16 PolarHBondContact O-N 3.23Å; P14-G16 PolarHBondContact O-N 3.5Å; G16-S86 PolarHBondContact O-N 2.91Å; G16-S86 VanDerWaalsContact O-N 3.15Å; G16-L87 WeakPolarHBondContact O-CG 3.3Å; G16-L87 PolarHBondContact O-N 3.2Å
17S91Very high79Confident72 Ų7264.2 Ų64.250%0.50344%0.435SS..  trans-132.4148.9175.4-54.60000110.5M84 N85S17-M84 CarbonylContact C-O 3.48Å; S17-M84 WeakPolarHBondContact CA-O 3.4Å; S17-M84 WeakPolarHBondContact CB-O 3.05Å; S17-N85 PolarHBondContact OG-OD1 3.15Å
18T91.5Very high79.5Confident20 Ų2062.4 Ų62.412%0.12342%0.419CS..EExtended strand (participates in β ladder)trans-142.1161.2173.8-167.30000109.7L20 M84 L87T18-L20 HydrophobicContact CG2-CD2 4.37Å; T18-M84 HydrophobicContact CG2-CB 4Å; T18-M84 HydrophobicContact CG2-CE 4.49Å; T18-M84 HydrophobicContact CG2-CG 4.33Å; T18-M84 HydrophobicContact CG2-SD 3.61Å; T18-M84 PolarHBondContact N-O 3.3Å; T18-M84 PolarHBondContact O-N 2.76Å; T18-L87 HydrophobicContact CG2-CD1 3.96Å; T18-L87 HydrophobicContact CG2-CD2 4.43Å
19K92.9Very high80.6Confident95 Ų9563.8 Ų63.841%0.41342%0.417SS..EExtended strand (participates in β ladder)trans-125.4121.9175.3-172.1177.5177.4-171.50108.5Y81 L82K19-Y81 HydrophobicContact CD-CD1 4.42Å; K19-Y81 VanDerWaalsContact CE-CB 3.4Å; K19-L82 WeakPolarHBondContact CA-O 3.3Å
20L94.6Very high82Confident9 Ų960.7 Ų60.75%0.04739%0.385CS..EExtended strand (participates in β ladder)trans-92152169.3-44.5-178000108.9G8 T18 W37 Y81 L82 M84 Y95G8-L20 WeakPolarHBondContact O-CD2 3.31Å; T18-L20 HydrophobicContact CG2-CD2 4.37Å; L20-W37 HydrophobicContact CB-CH2 3.79Å; L20-W37 HydrophobicContact CB-CZ2 4.16Å; L20-W37 HydrophobicContact CB-CZ3 4.27Å; L20-W37 HydrophobicContact CD1-CH2 4.5Å; L20-W37 HydrophobicContact CD1-CZ3 4.14Å; L20-Y81 VanDerWaalsContact O-CA 3.28Å; L20-Y81 WeakPolarHBondContact O-CA 3.41Å; L20-L82 HydrophobicContact CB-CB 4.23Å; L20-L82 HydrophobicContact CD1-CD2 4.18Å; L20-L82 PolarHBondContact N-O 2.84Å; L20-L82 PolarHBondContact O-N 2.95Å; L20-M84 HydrophobicContact CD1-SD 3.69Å; L20-M84 HydrophobicContact CD2-SD 4.13Å; L20-M84 HydrophobicContact CG-SD 3.69Å; L20-Y95 HydrophobicContact CD1-CD1 3.5Å; L20-Y95 HydrophobicContact CD1-CD2 4.04Å; L20-Y95 HydrophobicContact CD1-CE1 4.22Å; L20-Y95 HydrophobicContact CD1-CG 3.4Å; L20-Y95 VanDerWaalsContact CD1-CG 3.4Å
21S94.9Very high83.4Confident21 Ų2158.2 Ų58.215%0.14737%0.368CS..EExtended strand (participates in β ladder)trans-131151172.760.40000109.8E6 S7 L80E6-S21 CarbonylContact C-O 3.48Å; E6-S21 VanDerWaalsContact CA-O 3.31Å; E6-S21 WeakPolarHBondContact CA-O 3.2Å; S7-S21 PolarHBondContact N-O 3.03Å; S7-S21 PolarHBondContact O-N 2.92Å; S7-S21 PolarHBondContact O-OG 3.32Å; S7-S21 VanDerWaalsContact O-OG 3.06Å; S7-S21 PolarHBondContact OG-OG 2.8Å; S21-L80 CarbonylContact C-O 3.46Å; S21-L80 VanDerWaalsContact CA-O 3.23Å; S21-L80 WeakPolarHBondContact CA-O 3.42Å
22C93.8Very high85.1Confident0 Ų055.1 Ų55.10%035%0.352CS..EExtended strand (participates in β ladder)trans-139.2116.5177.3161.90000108.2V5 W37 L79 L80 C97V5-C22 WeakPolarHBondContact O-CA 3.11Å; C22-W37 HydrophobicContact CB-CH2 3.65Å; C22-W37 HydrophobicContact CB-CZ2 3.59Å; C22-L79 CarbonylContact O-C 3.56Å; C22-L79 WeakPolarHBondContact O-CA 3.39Å; C22-L80 HydrophobicContact CB-CB 4.11Å; C22-L80 PolarHBondContact N-O 2.89Å; C22-L80 PolarHBondContact O-N 3.17Å; C22-C97 HydrophobicContact CB-CB 3.46Å; C22-C97 VanDerWaalsContact CB-CB 3.46Å; C22-C97 WeakPolarHBondContact CB-SG 3.42Å; C22-C97 WeakPolarHBondContact SG-CB 3.07Å; C22-C97 CovalentContact SG-SG 2Å; C22-C97 PolarHBondContact SG-SG 3.49Å
23E91.5Very high86.6Confident107 Ų10756.7 Ų56.750%0.535%0.35SS..EExtended strand (participates in β ladder)trans-102.2135.6-176.9-165.2176.815800110.2L4 V5 A25 L79L4-E23 WeakPolarHBondContact CA-O 3.12Å; V5-E23 PolarHBondContact N-O 2.82Å; V5-E23 PolarHBondContact O-N 3.37Å; E23-A25 PolarHBondContact O-N 2.91Å; E23-L79 HydrophobicContact CB-CD2 3.56Å; E23-L79 HydrophobicContact CG-CD2 3.72Å; E23-L79 HydrophobicContact CG-CG 4.46Å
24E82.1Confident87.8Confident18 Ų1854.7 Ų54.78%0.08434%0.336CS..EExtended strand (participates in β ladder)trans-75.6117.1169.9-156-81.3151.300109.9L4 S26 G27 F28 F30 N78L4-E24 HydrophobicContact CD2-CB 4.23Å; L4-E24 HydrophobicContact CD2-CG 4.22Å; E24-S26 WeakPolarHBondContact OE1-CA 3.23Å; E24-S26 PolarHBondContact OE1-N 3Å; E24-S26 VanDerWaalsContact OE1-O 3.1Å; E24-S26 VanDerWaalsContact OE2-CA 3.28Å; E24-S26 WeakPolarHBondContact OE2-CA 3.4Å; E24-S26 PolarHBondContact OE2-N 3.1Å; E24-G27 PolarHBondContact OE1-N 2.81Å; E24-F28 HydrophobicContact CB-CZ 4.45Å; E24-F28 HydrophobicContact CG-CD1 3.79Å; E24-F28 HydrophobicContact CG-CD2 4.46Å; E24-F28 HydrophobicContact CG-CE1 3.25Å; E24-F28 HydrophobicContact CG-CE2 4.01Å; E24-F28 HydrophobicContact CG-CG 4.39Å; E24-F28 HydrophobicContact CG-CZ 3.38Å; E24-F28 WeakPolarHBondContact OE1-CD1 3.38Å; E24-F28 VanDerWaalsContact OE1-CE1 3.3Å; E24-F28 WeakPolarHBondContact OE1-CE1 3.26Å; E24-F28 PolarHBondContact OE1-N 2.94Å; E24-F30 HydrophobicContact CB-CB 4.33Å; E24-F30 HydrophobicContact CB-CD2 4.01Å; E24-F30 HydrophobicContact CB-CG 4.5Å; E24-F30 HydrophobicContact CG-CB 4.39Å; E24-F30 HydrophobicContact CG-CD2 4.4Å; E24-N78 HydrophobicContact CB-CB 3.81Å; E24-N78 PolarHBondContact N-O 2.92Å
25A71.3Confident88.7Confident53 Ų5350 Ų5044%0.43831%0.306SS..EExtended strand (participates in β ladder)trans-81.9-37.2-177.200000112.7Q3 V5 E23Q3-A25 HydrophobicContact CB-CB 4.09Å; Q3-A25 WeakPolarHBondContact O-CB 3.28Å; Q3-A25 PolarHBondContact O-N 3.19Å; V5-A25 HydrophobicContact CG2-CB 4.34Å; E23-A25 PolarHBondContact O-N 2.91Å
26S74.4Confident89.3Confident72 Ų7248.5 Ų48.550%0.50328%0.284SS..EExtended strand (participates in β ladder)trans166.6154.4170.251.90000111.3E24E24-S26 WeakPolarHBondContact OE1-CA 3.23Å; E24-S26 PolarHBondContact OE1-N 3Å; E24-S26 VanDerWaalsContact OE1-O 3.1Å; E24-S26 VanDerWaalsContact OE2-CA 3.28Å; E24-S26 WeakPolarHBondContact OE2-CA 3.4Å; E24-S26 PolarHBondContact OE2-N 3.1Å
27G80.5Confident89.7Confident56 Ų5647.4 Ų47.458%0.57727%0.272SS*.SBendtrans115.65.5167.300000115.2E24E24-G27 PolarHBondContact OE1-N 2.81Å
28F84.7Confident90Very high30 Ų3046.1 Ų46.113%0.13226%0.258CS..SBendtrans-155.8162.4161.561.1-74.1000113.4V2 L4 E24 F30 H33 M35 R99V2-F28 HydrophobicContact CG1-CD1 3.42Å; V2-F28 VanDerWaalsContact CG1-CD1 3.42Å; V2-F28 HydrophobicContact CG1-CE1 3.46Å; V2-F28 VanDerWaalsContact CG1-CE1 3.46Å; L4-F28 HydrophobicContact CD2-CE1 4.21Å; L4-F28 HydrophobicContact CD2-CZ 3.88Å; E24-F28 HydrophobicContact CB-CZ 4.45Å; E24-F28 HydrophobicContact CG-CD1 3.79Å; E24-F28 HydrophobicContact CG-CD2 4.46Å; E24-F28 HydrophobicContact CG-CE1 3.25Å; E24-F28 HydrophobicContact CG-CE2 4.01Å; E24-F28 HydrophobicContact CG-CG 4.39Å; E24-F28 HydrophobicContact CG-CZ 3.38Å; E24-F28 WeakPolarHBondContact OE1-CD1 3.38Å; E24-F28 VanDerWaalsContact OE1-CE1 3.3Å; E24-F28 WeakPolarHBondContact OE1-CE1 3.26Å; E24-F28 PolarHBondContact OE1-N 2.94Å; F28-F30 HydrophobicContact CE2-CB 4.41Å; F28-F30 HydrophobicContact CE2-CD2 4.25Å; F28-F30 HydrophobicContact CZ-CD2 4.49Å; F28-F30 PolarHBondContact O-N 2.8Å; F28-F30 VanDerWaalsContact O-N 3.1Å; F28-H33 AromaticContact CD2-CD2 3.55Å; F28-M35 HydrophobicContact CE2-SD 4.15Å; F28-M35 HydrophobicContact CZ-CE 4.45Å; F28-M35 HydrophobicContact CZ-SD 4.47Å; F28-R99 HydrophobicContact CE2-CB 4.25Å; F28-R99 HydrophobicContact CZ-CB 4.31Å
29T89.2Confident90.1Very high77 Ų7746 Ų4647%0.47226%0.255SS..  trans-73.898.2168.7-43.60000108.2S31 D32 H33T29-S31 WeakPolarHBondContact CG2-OG 3.34Å; T29-S31 PolarHBondContact O-N 3.07Å; T29-S31 VanDerWaalsContact O-N 3.08Å; T29-D32 VanDerWaalsContact CB-OD2 3.23Å; T29-D32 WeakPolarHBondContact CB-OD2 3.45Å; T29-D32 HydrophobicContact CG2-CB 4.43Å; T29-D32 WeakPolarHBondContact CG2-OD2 3.47Å; T29-D32 PolarHBondContact O-N 3Å; T29-D32 PolarHBondContact OG1-OD2 2.82Å; T29-H33 PolarHBondContact O-CD2 2.9Å
30F91.1Very high90.2Very high2 Ų245.2 Ų45.21%0.00925%0.253CS..G310 helixtrans-46.7-42.8-179.1178.6-102.5000112.4E24 F28 D32 H33 M35 R73 N78 L80E24-F30 HydrophobicContact CB-CB 4.33Å; E24-F30 HydrophobicContact CB-CD2 4.01Å; E24-F30 HydrophobicContact CB-CG 4.5Å; E24-F30 HydrophobicContact CG-CB 4.39Å; E24-F30 HydrophobicContact CG-CD2 4.4Å; F28-F30 HydrophobicContact CE2-CB 4.41Å; F28-F30 HydrophobicContact CE2-CD2 4.25Å; F28-F30 HydrophobicContact CZ-CD2 4.49Å; F28-F30 PolarHBondContact O-N 2.8Å; F28-F30 VanDerWaalsContact O-N 3.1Å; F30-D32 PolarHBondContact O-N 3.47Å; F30-H33 PolarHBondContact O-N 2.94Å; F30-M35 HydrophobicContact CD2-CE 4.28Å; F30-M35 HydrophobicContact CD2-CG 4.5Å; F30-M35 HydrophobicContact CD2-SD 4.09Å; F30-M35 HydrophobicContact CE2-CE 3.84Å; F30-M35 HydrophobicContact CE2-CG 3.9Å; F30-M35 HydrophobicContact CE2-SD 3.93Å; F30-M35 HydrophobicContact CZ-CG 4.18Å; F30-R73 VanDerWaalsContact C-NH2 3.28Å; F30-R73 HydrophobicContact CE1-CB 4.18Å; F30-R73 HydrophobicContact CZ-CB 4.28Å; F30-R73 PolarHBondContact O-NH2 3.09Å; F30-N78 HydrophobicContact CB-CB 4.03Å; F30-N78 WeakPolarHBondContact CB-OD1 3.31Å; F30-N78 HydrophobicContact CD1-CB 4.28Å; F30-N78 HydrophobicContact CG-CB 4.06Å; F30-L80 HydrophobicContact CE2-CB 4.23Å; F30-L80 HydrophobicContact CZ-CB 3.98Å
31S91.8Very high90.1Very high38 Ų3845.7 Ų45.727%0.26626%0.258SS..G310 helixtrans-65.8-13.5179.364.40000115.5T29 H54T29-S31 WeakPolarHBondContact CG2-OG 3.34Å; T29-S31 PolarHBondContact O-N 3.07Å; T29-S31 VanDerWaalsContact O-N 3.08Å; S31-H54 WeakPolarHBondContact O-CB 3.46Å
32D91.8Very high89.9Confident113 Ų11350.5 Ų50.560%0.60429%0.289SS*.G310 helixtrans-93.2-5.2-176.5-65.2-11000112.6T29 F30T29-D32 VanDerWaalsContact CB-OD2 3.23Å; T29-D32 WeakPolarHBondContact CB-OD2 3.45Å; T29-D32 HydrophobicContact CG2-CB 4.43Å; T29-D32 WeakPolarHBondContact CG2-OD2 3.47Å; T29-D32 PolarHBondContact O-N 3Å; T29-D32 PolarHBondContact OG1-OD2 2.82Å; F30-D32 PolarHBondContact O-N 3.47Å
33H91.7Very high89.9Confident67 Ų6755 Ų5531%0.3134%0.336SS..SBendtrans-116.6149.5-172.2-67.6-86.8000112.8F28 T29 F30 M35 R73 R99F28-H33 AromaticContact CD2-CD2 3.55Å; T29-H33 PolarHBondContact O-CD2 2.9Å; F30-H33 PolarHBondContact O-N 2.94Å; H33-M35 HydrophobicContact CB-SD 4.4Å; H33-R73 PolarHBondContact O-NH1 2.99Å; H33-R99 HydrophobicContact CB-CB 4.22Å
34W95.2Very high89.9Confident119 Ų11955.9 Ų55.945%0.45134%0.341SS..  trans-65.8149.1157.9-76.370.5000108.7N51 T52 N53 R99W34-N51 HydrophobicContact CE3-CB 4.33Å; W34-T52 WeakPolarHBondContact CA-O 3.48Å; W34-N53 HydrophobicContact CD2-CB 3.81Å; W34-N53 VanDerWaalsContact CE2-CB 3.49Å; W34-N53 HydrophobicContact CE3-CB 4.16Å; W34-N53 HydrophobicContact CG-CB 4.4Å; W34-N53 HydrophobicContact CH2-CB 3.97Å; W34-N53 HydrophobicContact CZ2-CB 3.61Å; W34-N53 HydrophobicContact CZ3-CB 4.22Å; W34-R99 WeakPolarHBondContact O-CA 3.25Å
35M95.4Very high90.4Very high0 Ų065.5 Ų65.50%038%0.377CS..EExtended strand (participates in β ladder)trans-128.7135.5178.5-61.1-57.2-56.100109L4 F28 F30 H33 N51 T52 L80 A98 R99L4-M35 HydrophobicContact CD1-CE 3.85Å; L4-M35 HydrophobicContact CD2-CE 4.16Å; F28-M35 HydrophobicContact CE2-SD 4.15Å; F28-M35 HydrophobicContact CZ-CE 4.45Å; F28-M35 HydrophobicContact CZ-SD 4.47Å; F30-M35 HydrophobicContact CD2-CE 4.28Å; F30-M35 HydrophobicContact CD2-CG 4.5Å; F30-M35 HydrophobicContact CD2-SD 4.09Å; F30-M35 HydrophobicContact CE2-CE 3.84Å; F30-M35 HydrophobicContact CE2-CG 3.9Å; F30-M35 HydrophobicContact CE2-SD 3.93Å; F30-M35 HydrophobicContact CZ-CG 4.18Å; H33-M35 HydrophobicContact CB-SD 4.4Å; M35-N51 CarbonylContact O-C 3.55Å; M35-N51 WeakPolarHBondContact O-CA 3.39Å; M35-N51 WeakPolarHBondContact O-CB 3.43Å; M35-T52 PolarHBondContact N-O 3.36Å; M35-T52 PolarHBondContact O-N 2.94Å; M35-L80 HydrophobicContact CB-CD1 3.57Å; M35-L80 HydrophobicContact CB-CD2 3.72Å; M35-L80 HydrophobicContact CB-CG 4.2Å; M35-L80 HydrophobicContact CE-CD2 4.36Å; M35-L80 HydrophobicContact CG-CD1 4.23Å; M35-A98 CarbonylContact C-O 3.4Å; M35-A98 WeakPolarHBondContact CA-O 3.46Å; M35-A98 WeakPolarHBondContact CE-O 3.21Å; M35-R99 HydrophobicContact CE-CB 4.27Å; M35-R99 HydrophobicContact SD-CB 3.87Å
36D96.6Very high91.6Very high25 Ų2567 Ų6713%0.13438%0.377CS..EExtended strand (participates in β ladder)trans-122.2147.1-174.2-68.5-90.6000110.6F38 W48 A50 N51 C97 A98D36-F38 HydrophobicContact CB-CD2 4.23Å; D36-F38 HydrophobicContact CB-CE2 3.45Å; D36-F38 VanDerWaalsContact CB-CE2 3.45Å; D36-F38 HydrophobicContact CB-CZ 4.03Å; D36-W48 PolarHBondContact OD1-NE1 3.06Å; D36-A50 CarbonylContact C-O 3.59Å; D36-A50 WeakPolarHBondContact CA-O 3.5Å; D36-N51 HydrophobicContact CB-CB 4.45Å; D36-N51 WeakPolarHBondContact OD1-CB 3.43Å; D36-C97 CarbonylContact O-C 3.59Å; D36-C97 VanDerWaalsContact O-CA 3.26Å; D36-C97 WeakPolarHBondContact O-CA 3.35Å; D36-A98 PolarHBondContact N-O 3.39Å; D36-A98 PolarHBondContact O-N 2.87Å
37W97.4Very high92.7Very high1 Ų166.5 Ų66.50%0.00437%0.366CS..EExtended strand (participates in β ladder)trans-110.1138.4164.8-80.699.2000110.3E6 L20 C22 L49 A50 L80 L82 Y96 C97E6-W37 HydrophobicContact CG-CH2 4.16Å; E6-W37 HydrophobicContact CG-CZ3 4.01Å; L20-W37 HydrophobicContact CB-CH2 3.79Å; L20-W37 HydrophobicContact CB-CZ2 4.16Å; L20-W37 HydrophobicContact CB-CZ3 4.27Å; L20-W37 HydrophobicContact CD1-CH2 4.5Å; L20-W37 HydrophobicContact CD1-CZ3 4.14Å; C22-W37 HydrophobicContact CB-CH2 3.65Å; C22-W37 HydrophobicContact CB-CZ2 3.59Å; W37-L49 HydrophobicContact CB-CB 4.37Å; W37-L49 WeakPolarHBondContact O-CB 3.23Å; W37-L49 PolarHBondContact O-N 2.85Å; W37-A50 PolarHBondContact N-O 3Å; W37-L80 HydrophobicContact CD2-CD2 4.5Å; W37-L80 HydrophobicContact CG-CD2 4.43Å; W37-L80 HydrophobicContact CZ2-CD2 4.37Å; W37-L80 VanDerWaalsContact NE1-CD2 3.25Å; W37-L82 HydrophobicContact CB-CD1 4.47Å; W37-L82 HydrophobicContact CB-CD2 4.18Å; W37-L82 HydrophobicContact CD2-CB 3.98Å; W37-L82 HydrophobicContact CD2-CD2 4.19Å; W37-L82 HydrophobicContact CG-CB 4.07Å; W37-L82 HydrophobicContact CG-CD1 4.24Å; W37-L82 HydrophobicContact CG-CD2 4.03Å; W37-L82 HydrophobicContact CG-CG 4.35Å; W37-L82 HydrophobicContact CZ2-CB 4.25Å; W37-Y96 CarbonylContact C-O 3.55Å; W37-Y96 WeakPolarHBondContact CA-O 3.39Å; W37-C97 HydrophobicContact CD2-CB 4.24Å; W37-C97 HydrophobicContact CE3-CB 4.14Å; W37-C97 HydrophobicContact CH2-CB 4.17Å; W37-C97 HydrophobicContact CZ2-CB 4.26Å; W37-C97 HydrophobicContact CZ3-CB 4.1Å
38F96.9Very high93.5Very high46 Ų4667.8 Ų67.820%0.20235%0.354CS..EExtended strand (participates in β ladder)trans-125.7158.2174-62.1-95.6000110.1D36 L46 E47 W48 Y95 Y96 A98D36-F38 HydrophobicContact CB-CD2 4.23Å; D36-F38 HydrophobicContact CB-CE2 3.45Å; D36-F38 VanDerWaalsContact CB-CE2 3.45Å; D36-F38 HydrophobicContact CB-CZ 4.03Å; F38-L46 HydrophobicContact CB-CD1 3.78Å; F38-L46 HydrophobicContact CB-CD2 4.22Å; F38-L46 HydrophobicContact CB-CG 3.93Å; F38-L46 HydrophobicContact CD1-CD2 3.78Å; F38-L46 HydrophobicContact CD1-CG 3.91Å; F38-L46 HydrophobicContact CE1-CD2 4.39Å; F38-L46 HydrophobicContact CG-CD2 4.07Å; F38-L46 HydrophobicContact CG-CG 4.21Å; F38-E47 CarbonylContact C-O 3.53Å; F38-E47 WeakPolarHBondContact CA-O 3.42Å; F38-W48 HydrophobicContact CD1-CB 3.94Å; F38-W48 HydrophobicContact CE1-CB 3.73Å; F38-W48 AromaticContact CE1-CD1 3.77Å; F38-W48 HydrophobicContact CE1-CG 4.18Å; F38-W48 AromaticContact CZ-CD1 3.81Å; F38-Y95 WeakPolarHBondContact O-CA 3.34Å; F38-Y96 PolarHBondContact N-O 3.21Å; F38-Y96 PolarHBondContact O-N 3.48Å; F38-A98 HydrophobicContact CD2-CB 4.31Å; F38-A98 HydrophobicContact CE2-CB 3.9Å
39R95.2Very high94.1Very high18 Ų1866.3 Ų66.37%0.06835%0.347CS..EExtended strand (participates in β ladder)trans-129.7154.1165.569.4175.8178.4-164.1-0.8112.6E47 L49 D91 A93 L94 Y95R39-E47 HydrophobicContact CG-CB 4.08Å; R39-E47 IonicContact CZ-OE2 2.8Å; R39-E47 PolarHBondContact N-O 2.69Å; R39-E47 IonicContact NE-OE2 3.23Å; R39-E47 PolarHBondContact NE-OE2 2.59Å; R39-E47 IonicContact NH2-OE1 3.69Å; R39-E47 PolarHBondContact NH2-OE1 2.79Å; R39-E47 IonicContact NH2-OE2 2.74Å; R39-E47 PolarHBondContact NH2-OE2 3.21Å; R39-E47 PolarHBondContact O-N 2.84Å; R39-L49 HydrophobicContact CB-CD1 3.84Å; R39-L49 HydrophobicContact CB-CG 4.32Å; R39-L49 HydrophobicContact CG-CD1 3.92Å; R39-L49 HydrophobicContact CG-CD2 3.8Å; R39-L49 HydrophobicContact CG-CG 3.99Å; R39-D91 IonicContact NH1-OD1 2.7Å; R39-D91 PolarHBondContact NH1-OD1 2.6Å; R39-A93 HydrophobicContact CB-CB 3.83Å; R39-A93 HydrophobicContact CG-CB 4.36Å; R39-L94 CarbonylContact C-O 3.58Å; R39-L94 WeakPolarHBondContact CA-O 3.47Å; R39-Y95 HydrophobicContact CB-CD1 4.03Å; R39-Y95 HydrophobicContact CB-CE1 3.88Å; R39-Y95 HydrophobicContact CB-CG 4.44Å
40Q94.9Very high94.5Very high78 Ų7862.7 Ų62.736%0.36433%0.325SS..EExtended strand (participates in β ladder)trans-136.2107.9171.3-168.1176.625.900110.1M44 L46 A93 L94 Y96Q40-M44 WeakPolarHBondContact CG-O 3.41Å; Q40-M44 PolarHBondContact NE2-O 3.23Å; Q40-L46 HydrophobicContact CB-CD1 4.06Å; Q40-A93 WeakPolarHBondContact O-CB 2.86Å; Q40-L94 PolarHBondContact N-O 3.39Å; Q40-L94 PolarHBondContact O-N 2.91Å; Q40-Y96 HydrophobicContact CB-CE2 3.88Å
41A92.1Very high94.8Very high19 Ų1964 Ų6416%0.15733%0.332CS..  trans-76154.4170.600000110.5G43 M44 A93A41-G43 PolarHBondContact O-N 2.92Å; A41-G43 VanDerWaalsContact O-N 3.16Å; A41-M44 HydrophobicContact CB-CB 4.12Å; A41-M44 HydrophobicContact CB-CG 4.01Å; A41-M44 HydrophobicContact CB-SD 3.72Å; A41-M44 PolarHBondContact O-N 2.99Å; A41-A93 HydrophobicContact CB-CB 4.27Å
42P90.8Very high95.1Very high122 Ų12262.2 Ų62.279%0.79232%0.32SS*.THydrogen-bonded Turntrans-53.6121.8179-26.334.9000112.3M44P42-M44 VanDerWaalsContact C-N 3.26Å; P42-M44 PolarHBondContact O-N 2.84Å
43G92.7Very high95.3Very high95 Ų9557.5 Ų57.598%0.97930%0.295SS*.THydrogen-bonded Turntrans76.43.3-179.600000115.5A41A41-G43 PolarHBondContact O-N 2.92Å; A41-G43 VanDerWaalsContact O-N 3.16Å
44M91.8Very high95.4Very high124 Ų12459 Ų5961%0.61130%0.301SS*.SBendtrans-102.8159.9177.4-59.9-170.372.800111.9Q40 A41 P42Q40-M44 WeakPolarHBondContact CG-O 3.41Å; Q40-M44 PolarHBondContact NE2-O 3.23Å; A41-M44 HydrophobicContact CB-CB 4.12Å; A41-M44 HydrophobicContact CB-CG 4.01Å; A41-M44 HydrophobicContact CB-SD 3.72Å; A41-M44 PolarHBondContact O-N 2.99Å; P42-M44 VanDerWaalsContact C-N 3.26Å; P42-M44 PolarHBondContact O-N 2.84Å
45R94Very high95.3Very high221 Ų22157.5 Ų57.583%0.83430%0.302SS*.PPolyproline II helixtrans-68.2158.6170.567.6-179.8-178.8-174.60.7110.7E47R45-E47 PolarHBondContact O-N 3.4Å
46L95.5Very high95.3Very high85 Ų8560.7 Ų60.745%0.44532%0.317SS..PPolyproline II helixtrans-59.8132.5169.2-164.471.3000109.8F38 Q40 Y96F38-L46 HydrophobicContact CB-CD1 3.78Å; F38-L46 HydrophobicContact CB-CD2 4.22Å; F38-L46 HydrophobicContact CB-CG 3.93Å; F38-L46 HydrophobicContact CD1-CD2 3.78Å; F38-L46 HydrophobicContact CD1-CG 3.91Å; F38-L46 HydrophobicContact CE1-CD2 4.39Å; F38-L46 HydrophobicContact CG-CD2 4.07Å; F38-L46 HydrophobicContact CG-CG 4.21Å; Q40-L46 HydrophobicContact CB-CD1 4.06Å; L46-Y96 HydrophobicContact CD1-CD2 3.88Å; L46-Y96 HydrophobicContact CD1-CE2 4.23Å
47E96.7Very high95.2Very high60 Ų6064 Ų6428%0.2834%0.342SS..EExtended strand (participates in β ladder)trans-117.3127.4177.4-177.1-176177.800108.9F38 R39 R45 L49 S64F38-E47 CarbonylContact C-O 3.53Å; F38-E47 WeakPolarHBondContact CA-O 3.42Å; R39-E47 HydrophobicContact CG-CB 4.08Å; R39-E47 IonicContact CZ-OE2 2.8Å; R39-E47 PolarHBondContact N-O 2.69Å; R39-E47 IonicContact NE-OE2 3.23Å; R39-E47 PolarHBondContact NE-OE2 2.59Å; R39-E47 IonicContact NH2-OE1 3.69Å; R39-E47 PolarHBondContact NH2-OE1 2.79Å; R39-E47 IonicContact NH2-OE2 2.74Å; R39-E47 PolarHBondContact NH2-OE2 3.21Å; R39-E47 PolarHBondContact O-N 2.84Å; R45-E47 PolarHBondContact O-N 3.4Å; E47-L49 HydrophobicContact CG-CD2 4.31Å; E47-S64 WeakPolarHBondContact OE1-CB 3.35Å; E47-S64 PolarHBondContact OE1-OG 2.76Å
48W97.5Very high95.2Very high83 Ų8365 Ų6531%0.31435%0.353SS..EExtended strand (participates in β ladder)trans-72.7138.1169.5175.684.7000110D36 F38 N51 Y61 A62D36-W48 PolarHBondContact OD1-NE1 3.06Å; F38-W48 HydrophobicContact CD1-CB 3.94Å; F38-W48 HydrophobicContact CE1-CB 3.73Å; F38-W48 AromaticContact CE1-CD1 3.77Å; F38-W48 HydrophobicContact CE1-CG 4.18Å; F38-W48 AromaticContact CZ-CD1 3.81Å; W48-N51 HydrophobicContact CZ2-CB 3.88Å; W48-Y61 VanDerWaalsContact CZ3-C 3.42Å; W48-A62 HydrophobicContact CE3-CB 3.83Å; W48-A62 HydrophobicContact CZ3-CB 3.94Å; W48-A62 WeakPolarHBondContact O-CB 3.41Å
49L97.5Very high95.2Very high0 Ų066.7 Ų66.70%036%0.36CS..EExtended strand (participates in β ladder)trans-115.8-49.3-174.4-67-173.3000114.1W37 R39 E47 Y61 A62 V65 F69 L82 Y95W37-L49 HydrophobicContact CB-CB 4.37Å; W37-L49 WeakPolarHBondContact O-CB 3.23Å; W37-L49 PolarHBondContact O-N 2.85Å; R39-L49 HydrophobicContact CB-CD1 3.84Å; R39-L49 HydrophobicContact CB-CG 4.32Å; R39-L49 HydrophobicContact CG-CD1 3.92Å; R39-L49 HydrophobicContact CG-CD2 3.8Å; R39-L49 HydrophobicContact CG-CG 3.99Å; E47-L49 HydrophobicContact CG-CD2 4.31Å; L49-Y61 CarbonylContact O-C 3.6Å; L49-Y61 WeakPolarHBondContact O-CA 3.45Å; L49-A62 PolarHBondContact O-N 2.95Å; L49-V65 HydrophobicContact CB-CG2 4.38Å; L49-V65 HydrophobicContact CD2-CG1 3.79Å; L49-V65 HydrophobicContact CD2-CG2 4.32Å; L49-V65 WeakPolarHBondContact O-CG2 3.31Å; L49-F69 HydrophobicContact CD1-CD2 4.45Å; L49-F69 HydrophobicContact CD1-CE2 4.2Å; L49-L82 HydrophobicContact CD1-CD2 4.22Å; L49-Y95 HydrophobicContact CD1-CD1 3.84Å; L49-Y95 HydrophobicContact CD1-CE1 3.43Å; L49-Y95 VanDerWaalsContact CD1-CE1 3.43Å
50A98.1Very high95.3Very high0 Ų066.7 Ų66.70%037%0.366CS..EExtended strand (participates in β ladder)trans-161.2155.8-174.400000110.4D36 W37 G60 Y61 I71 L82D36-A50 CarbonylContact C-O 3.59Å; D36-A50 WeakPolarHBondContact CA-O 3.5Å; W37-A50 PolarHBondContact N-O 3Å; A50-G60 CarbonylContact C-O 3.47Å; A50-G60 WeakPolarHBondContact CA-O 3.33Å; A50-Y61 HydrophobicContact CB-CD1 3.65Å; A50-Y61 HydrophobicContact CB-CE1 3.89Å; A50-I71 HydrophobicContact CB-CB 4.03Å; A50-I71 HydrophobicContact CB-CD1 4.24Å; A50-I71 HydrophobicContact CB-CG2 4.2Å; A50-L82 HydrophobicContact CB-CD1 4.24Å
51N97.9Very high95.5Very high30 Ų3066.2 Ų66.216%0.1636%0.361CS..EExtended strand (participates in β ladder)trans-145.2161.5171.675.1-0.4000112.9W34 M35 D36 W48 K59 G60 I71W34-N51 HydrophobicContact CE3-CB 4.33Å; M35-N51 CarbonylContact O-C 3.55Å; M35-N51 WeakPolarHBondContact O-CA 3.39Å; M35-N51 WeakPolarHBondContact O-CB 3.43Å; D36-N51 HydrophobicContact CB-CB 4.45Å; D36-N51 WeakPolarHBondContact OD1-CB 3.43Å; W48-N51 HydrophobicContact CZ2-CB 3.88Å; N51-K59 VanDerWaalsContact O-CA 3.31Å; N51-K59 WeakPolarHBondContact O-CA 3.42Å; N51-G60 PolarHBondContact N-O 3.5Å; N51-G60 PolarHBondContact O-N 2.61Å; N51-G60 VanDerWaalsContact O-N 3.08Å; N51-G60 WeakPolarHBondContact OD1-CA 2.92Å; N51-G60 PolarHBondContact OD1-N 2.85Å; N51-I71 WeakPolarHBondContact O-CG2 3.2Å
52T97.8Very high95.8Very high0 Ų065.9 Ų65.90%036%0.358CS..EExtended strand (participates in β ladder)trans-145.1145174-170.80000110.7W34 M35 G58 I71 R73 L80W34-T52 WeakPolarHBondContact CA-O 3.48Å; M35-T52 PolarHBondContact N-O 3.36Å; M35-T52 PolarHBondContact O-N 2.94Å; T52-G58 VanDerWaalsContact CA-O 3.31Å; T52-G58 WeakPolarHBondContact CA-O 3.19Å; T52-I71 HydrophobicContact CG2-CD1 3.91Å; T52-I71 HydrophobicContact CG2-CG1 4.11Å; T52-R73 HydrophobicContact CG2-CG 4.45Å; T52-L80 HydrophobicContact CG2-CD1 3.87Å
53N95.7Very high96.1Very high15 Ų1567.2 Ų67.28%0.0835%0.354CS..  trans-80.7-176.9168.771.8-21.3000111.6W34 D55 E56 S57 G58 R73W34-N53 HydrophobicContact CD2-CB 3.81Å; W34-N53 VanDerWaalsContact CE2-CB 3.49Å; W34-N53 HydrophobicContact CE3-CB 4.16Å; W34-N53 HydrophobicContact CG-CB 4.4Å; W34-N53 HydrophobicContact CH2-CB 3.97Å; W34-N53 HydrophobicContact CZ2-CB 3.61Å; W34-N53 HydrophobicContact CZ3-CB 4.22Å; N53-D55 VanDerWaalsContact CG-OD1 3.24Å; N53-D55 PolarHBondContact ND2-OD1 2.86Å; N53-D55 PolarHBondContact O-N 2.7Å; N53-D55 PolarHBondContact OD1-OD1 3.11Å; N53-E56 PolarHBondContact O-N 2.93Å; N53-E56 WeakPolarHBondContact OD1-CA 3.42Å; N53-E56 PolarHBondContact OD1-N 3.33Å; N53-E56 VanDerWaalsContact OD1-N 3.14Å; N53-S57 PolarHBondContact ND2-OG 2.77Å; N53-S57 PolarHBondContact OD1-N 3.11Å; N53-G58 PolarHBondContact N-O 3.02Å; N53-G58 PolarHBondContact ND2-N 3.45Å; N53-G58 PolarHBondContact OD1-N 3.23Å; N53-G58 PolarHBondContact OD1-O 3.23Å; N53-R73 VanDerWaalsContact O-CD 3.26Å; N53-R73 WeakPolarHBondContact O-CD 3.38Å; N53-R73 PolarHBondContact O-NH1 3.07Å; N53-R73 VanDerWaalsContact O-NH1 3.17Å
54H93.9Very high96.2Very high97 Ų9764.8 Ų64.845%0.44932%0.322SS..THydrogen-bonded Turntrans-61.7-38.8-173.570-73.8000115.8S31 N75S31-H54 WeakPolarHBondContact O-CB 3.46Å; H54-N75 PolarHBondContact O-ND2 3.14Å
55D93.2Very high96.4Very high89 Ų8958.9 Ų58.948%0.47629%0.293SS..THydrogen-bonded Turntrans-103.910.1-17668.2-6000112.8N53 S57N53-D55 VanDerWaalsContact CG-OD1 3.24Å; N53-D55 PolarHBondContact ND2-OD1 2.86Å; N53-D55 PolarHBondContact O-N 2.7Å; N53-D55 PolarHBondContact OD1-OD1 3.11Å; D55-S57 VanDerWaalsContact CG-OG 3.27Å; D55-S57 PolarHBondContact O-N 2.77Å; D55-S57 VanDerWaalsContact O-N 3.07Å; D55-S57 WeakPolarHBondContact OD1-CB 3.19Å; D55-S57 PolarHBondContact OD1-N 3.05Å; D55-S57 VanDerWaalsContact OD1-N 3.09Å; D55-S57 PolarHBondContact OD1-OG 2.8Å; D55-S57 PolarHBondContact OD2-OG 2.74Å
56E94.5Very high96.5Very high66 Ų6653 Ų5331%0.30827%0.274SS..SBendtrans60.59.8-178.2-61.7-166.281.700116N53 G58 K59 S72 R73N53-E56 PolarHBondContact O-N 2.93Å; N53-E56 WeakPolarHBondContact OD1-CA 3.42Å; N53-E56 PolarHBondContact OD1-N 3.33Å; N53-E56 VanDerWaalsContact OD1-N 3.14Å; E56-G58 VanDerWaalsContact C-N 3.33Å; E56-K59 WeakPolarHBondContact O-CE 2.96Å; E56-K59 WeakPolarHBondContact OE1-CE 3.46Å; E56-K59 IonicContact OE1-NZ 3.2Å; E56-K59 PolarHBondContact OE1-NZ 3.04Å; E56-S72 WeakPolarHBondContact OE1-CA 3.36Å; E56-R73 HydrophobicContact CG-CG 3.59Å; E56-R73 PolarHBondContact OE1-N 2.64Å
57S95.9Very high96.5Very high94 Ų9456.4 Ų56.466%0.65729%0.292SS*.SBendtrans-73.2-25.717764.30000113.2N53 D55N53-S57 PolarHBondContact ND2-OG 2.77Å; N53-S57 PolarHBondContact OD1-N 3.11Å; D55-S57 VanDerWaalsContact CG-OG 3.27Å; D55-S57 PolarHBondContact O-N 2.77Å; D55-S57 VanDerWaalsContact O-N 3.07Å; D55-S57 WeakPolarHBondContact OD1-CB 3.19Å; D55-S57 PolarHBondContact OD1-N 3.05Å; D55-S57 VanDerWaalsContact OD1-N 3.09Å; D55-S57 PolarHBondContact OD1-OG 2.8Å; D55-S57 PolarHBondContact OD2-OG 2.74Å
58G96Very high96.5Very high22 Ų2254.4 Ų54.423%0.22728%0.282CS..  trans-113106.7177.400000110.6T52 N53 E56T52-G58 VanDerWaalsContact CA-O 3.31Å; T52-G58 WeakPolarHBondContact CA-O 3.19Å; N53-G58 PolarHBondContact N-O 3.02Å; N53-G58 PolarHBondContact ND2-N 3.45Å; N53-G58 PolarHBondContact OD1-N 3.23Å; N53-G58 PolarHBondContact OD1-O 3.23Å; E56-G58 VanDerWaalsContact C-N 3.33Å
59K97.7Very high96.4Very high83 Ų8350.6 Ų50.636%0.36127%0.267SS..EExtended strand (participates in β ladder)trans-122.9134174.9-63.4-174.7-177.7-169.50111N51 E56 Y61 I71N51-K59 VanDerWaalsContact O-CA 3.31Å; N51-K59 WeakPolarHBondContact O-CA 3.42Å; E56-K59 WeakPolarHBondContact O-CE 2.96Å; E56-K59 WeakPolarHBondContact OE1-CE 3.46Å; E56-K59 IonicContact OE1-NZ 3.2Å; E56-K59 PolarHBondContact OE1-NZ 3.04Å; K59-Y61 HydrophobicContact CB-CE2 4.04Å; K59-I71 HydrophobicContact CB-CG2 4.48Å; K59-I71 HydrophobicContact CD-CG2 4.12Å; K59-I71 HydrophobicContact CG-CG2 4.27Å; K59-I71 PolarHBondContact NZ-O 2.95Å
60G97.8Very high96.4Very high18 Ų1853.2 Ų53.219%0.18629%0.286CS..EExtended strand (participates in β ladder)trans-118.3149.4173.500000110.9A50 N51A50-G60 CarbonylContact C-O 3.47Å; A50-G60 WeakPolarHBondContact CA-O 3.33Å; N51-G60 PolarHBondContact N-O 3.5Å; N51-G60 PolarHBondContact O-N 2.61Å; N51-G60 VanDerWaalsContact O-N 3.08Å; N51-G60 WeakPolarHBondContact OD1-CA 2.92Å; N51-G60 PolarHBondContact OD1-N 2.85Å
61Y98.4Very high96.4Very high67 Ų6753.3 Ų53.326%0.26329%0.286SS..EExtended strand (participates in β ladder)trans-137.7141.6175-61.6-84000110.3W48 L49 A50 K59 F69 I71W48-Y61 VanDerWaalsContact CZ3-C 3.42Å; L49-Y61 CarbonylContact O-C 3.6Å; L49-Y61 WeakPolarHBondContact O-CA 3.45Å; A50-Y61 HydrophobicContact CB-CD1 3.65Å; A50-Y61 HydrophobicContact CB-CE1 3.89Å; K59-Y61 HydrophobicContact CB-CE2 4.04Å; Y61-F69 WeakPolarHBondContact CE1-O 3.42Å; Y61-I71 HydrophobicContact CE1-CB 4.37Å; Y61-I71 HydrophobicContact CE1-CG2 4Å; Y61-I71 PolarHBondContact OH-N 3.37Å; Y61-I71 VanDerWaalsContact OH-N 3.11Å
62A97.8Very high96.4Very high12 Ų1253.6 Ų53.610%0.09929%0.291CS..  trans-69.7145.6169.800000109.9W48 L49 S64 V65 K66W48-A62 HydrophobicContact CE3-CB 3.83Å; W48-A62 HydrophobicContact CZ3-CB 3.94Å; W48-A62 WeakPolarHBondContact O-CB 3.41Å; L49-A62 PolarHBondContact O-N 2.95Å; A62-S64 PolarHBondContact O-N 3.3Å; A62-S64 VanDerWaalsContact O-N 3.11Å; A62-V65 HydrophobicContact CB-CG2 4.22Å; A62-V65 WeakPolarHBondContact O-CG2 3.16Å; A62-V65 PolarHBondContact O-N 2.8Å; A62-K66 PolarHBondContact O-N 2.92Å
63E97.1Very high96.3Very high151 Ų15154.3 Ų54.371%0.70629%0.294SS*.THydrogen-bonded Turntrans-59.5-28.5-176.8-163.661.1-155.500112.5V65 K66E63-V65 VanDerWaalsContact C-N 3.26Å; E63-V65 PolarHBondContact O-N 2.79Å; E63-K66 WeakPolarHBondContact OE2-CD 3.33Å; E63-K66 IonicContact OE2-NZ 2.84Å
64S94.9Very high96.2Very high44 Ų4456.1 Ų56.131%0.30830%0.303SS..THydrogen-bonded Turntrans-66.5-23.4178.357.30000114.2E47 A62 R68E47-S64 WeakPolarHBondContact OE1-CB 3.35Å; E47-S64 PolarHBondContact OE1-OG 2.76Å; A62-S64 PolarHBondContact O-N 3.3Å; A62-S64 VanDerWaalsContact O-N 3.11Å; S64-R68 PolarHBondContact O-NH2 3.45Å
65V96.1Very high96.2Very high0 Ų054.6 Ų54.60%030%0.299CS..THydrogen-bonded Turntrans-124.8-4.7-174.9-58.90000113.5L49 A62 E63 D67 R68 F69L49-V65 HydrophobicContact CB-CG2 4.38Å; L49-V65 HydrophobicContact CD2-CG1 3.79Å; L49-V65 HydrophobicContact CD2-CG2 4.32Å; L49-V65 WeakPolarHBondContact O-CG2 3.31Å; A62-V65 HydrophobicContact CB-CG2 4.22Å; A62-V65 WeakPolarHBondContact O-CG2 3.16Å; A62-V65 PolarHBondContact O-N 2.8Å; E63-V65 VanDerWaalsContact C-N 3.26Å; E63-V65 PolarHBondContact O-N 2.79Å; V65-D67 PolarHBondContact O-N 2.83Å; V65-R68 PolarHBondContact O-N 2.84Å; V65-F69 HydrophobicContact CB-CB 4.02Å; V65-F69 HydrophobicContact CB-CD1 4.28Å; V65-F69 HydrophobicContact CB-CD2 3.51Å; V65-F69 HydrophobicContact CB-CE2 3.94Å; V65-F69 HydrophobicContact CB-CG 3.69Å; V65-F69 HydrophobicContact CB-CZ 4.47Å; V65-F69 HydrophobicContact CG1-CD2 3.54Å; V65-F69 HydrophobicContact CG1-CE2 3.42Å; V65-F69 VanDerWaalsContact CG1-CE2 3.42Å; V65-F69 HydrophobicContact CG1-CG 4.14Å; V65-F69 HydrophobicContact CG1-CZ 3.94Å; V65-F69 HydrophobicContact CG2-CB 4.27Å; V65-F69 HydrophobicContact CG2-CD2 4.01Å; V65-F69 HydrophobicContact CG2-CG 4.33Å; V65-F69 PolarHBondContact O-N 3.01Å
66K95.8Very high96.2Very high98 Ų9854.9 Ų54.943%0.42631%0.307SS..THydrogen-bonded Turntrans-50.2138.9173-165.6176.9-179.3-176.50110A62 E63 R68A62-K66 PolarHBondContact O-N 2.92Å; E63-K66 WeakPolarHBondContact OE2-CD 3.33Å; E63-K66 IonicContact OE2-NZ 2.84Å; K66-R68 PolarHBondContact O-N 3.06Å
67D95.9Very high96.1Very high156 Ų15657.4 Ų57.483%0.83432%0.319SS*.THydrogen-bonded Turntrans67.3-5.2-175.5-47.4-39.3000116.3V65V65-D67 PolarHBondContact O-N 2.83Å
68R96.5Very high95.9Very high17 Ų1755.7 Ų55.76%0.06430%0.303CS..THydrogen-bonded Turntrans-110.6-41178.5-58.6-170.5-55.5110.6-3.8112S64 V65 K66 N85 S86 D91S64-R68 PolarHBondContact O-NH2 3.45Å; V65-R68 PolarHBondContact O-N 2.84Å; K66-R68 PolarHBondContact O-N 3.06Å; R68-N85 VanDerWaalsContact O-CB 3.3Å; R68-N85 WeakPolarHBondContact O-CB 3.28Å; R68-N85 PolarHBondContact O-N 3.48Å; R68-N85 PolarHBondContact O-ND2 3.08Å; R68-S86 PolarHBondContact NH1-O 3.45Å; R68-D91 IonicContact CZ-OD1 3.68Å; R68-D91 IonicContact CZ-OD2 3.51Å; R68-D91 IonicContact NH1-OD1 3.56Å; R68-D91 IonicContact NH1-OD2 2.69Å; R68-D91 PolarHBondContact NH1-OD2 2.95Å; R68-D91 IonicContact NH2-OD1 2.87Å; R68-D91 PolarHBondContact NH2-OD1 2Å; R68-D91 IonicContact NH2-OD2 3.48Å; R68-D91 PolarHBondContact NH2-OD2 3.47Å
69F96.4Very high95.9Very high3 Ų355.9 Ų55.91%0.01330%0.298CS..EExtended strand (participates in β ladder)trans-103.3153.2-177.3-65.88.1000110.6L49 Y61 V65 L82 Q83 M84 L87 D91 Y95L49-F69 HydrophobicContact CD1-CD2 4.45Å; L49-F69 HydrophobicContact CD1-CE2 4.2Å; Y61-F69 WeakPolarHBondContact CE1-O 3.42Å; V65-F69 HydrophobicContact CB-CB 4.02Å; V65-F69 HydrophobicContact CB-CD1 4.28Å; V65-F69 HydrophobicContact CB-CD2 3.51Å; V65-F69 HydrophobicContact CB-CE2 3.94Å; V65-F69 HydrophobicContact CB-CG 3.69Å; V65-F69 HydrophobicContact CB-CZ 4.47Å; V65-F69 HydrophobicContact CG1-CD2 3.54Å; V65-F69 HydrophobicContact CG1-CE2 3.42Å; V65-F69 VanDerWaalsContact CG1-CE2 3.42Å; V65-F69 HydrophobicContact CG1-CG 4.14Å; V65-F69 HydrophobicContact CG1-CZ 3.94Å; V65-F69 HydrophobicContact CG2-CB 4.27Å; V65-F69 HydrophobicContact CG2-CD2 4.01Å; V65-F69 HydrophobicContact CG2-CG 4.33Å; V65-F69 PolarHBondContact O-N 3.01Å; F69-L82 HydrophobicContact CB-CD1 4.23Å; F69-L82 HydrophobicContact CD2-CD1 4.4Å; F69-L82 HydrophobicContact CD2-CD2 4.1Å; F69-L82 HydrophobicContact CD2-CG 4.4Å; F69-L82 HydrophobicContact CE2-CD2 4.49Å; F69-Q83 CarbonylContact C-O 3.46Å; F69-Q83 WeakPolarHBondContact CA-O 3.31Å; F69-M84 HydrophobicContact CD1-CB 3.79Å; F69-M84 HydrophobicContact CD1-CG 4.06Å; F69-M84 HydrophobicContact CD2-CG 4.07Å; F69-M84 HydrophobicContact CE1-CB 3.65Å; F69-M84 HydrophobicContact CE1-CE 4.1Å; F69-M84 HydrophobicContact CE1-CG 4.01Å; F69-M84 HydrophobicContact CE2-CE 3.65Å; F69-M84 HydrophobicContact CE2-CG 4Å; F69-M84 HydrophobicContact CG-CB 4.34Å; F69-M84 HydrophobicContact CG-CG 4.13Å; F69-M84 HydrophobicContact CZ-CB 4.07Å; F69-M84 HydrophobicContact CZ-CE 3.37Å; F69-M84 HydrophobicContact CZ-CG 3.99Å; F69-L87 HydrophobicContact CE1-CD2 4.38Å; F69-D91 HydrophobicContact CZ-CB 4.17Å; F69-Y95 HydrophobicContact CE2-CE1 4.4Å
70S97.4Very high95.8Very high55 Ų5551.9 Ų51.939%0.38528%0.281SS..EExtended strand (participates in β ladder)trans-142.2124.3177.5-58.10000109.6Q83S70-Q83 PolarHBondContact N-O 2.8Å; S70-Q83 PolarHBondContact O-N 2.84Å
71I97.7Very high95.8Very high2 Ų253.3 Ų53.31%0.0128%0.281CS..EExtended strand (participates in β ladder)trans-93.5139.6176.5-166.4174.4000109.4A50 N51 T52 K59 Y61 L80 Y81 L82A50-I71 HydrophobicContact CB-CB 4.03Å; A50-I71 HydrophobicContact CB-CD1 4.24Å; A50-I71 HydrophobicContact CB-CG2 4.2Å; N51-I71 WeakPolarHBondContact O-CG2 3.2Å; T52-I71 HydrophobicContact CG2-CD1 3.91Å; T52-I71 HydrophobicContact CG2-CG1 4.11Å; K59-I71 HydrophobicContact CB-CG2 4.48Å; K59-I71 HydrophobicContact CD-CG2 4.12Å; K59-I71 HydrophobicContact CG-CG2 4.27Å; K59-I71 PolarHBondContact NZ-O 2.95Å; Y61-I71 HydrophobicContact CE1-CB 4.37Å; Y61-I71 HydrophobicContact CE1-CG2 4Å; Y61-I71 PolarHBondContact OH-N 3.37Å; Y61-I71 VanDerWaalsContact OH-N 3.11Å; I71-L80 HydrophobicContact CD1-CD1 3.98Å; I71-L80 HydrophobicContact CG1-CD1 3.99Å; I71-Y81 WeakPolarHBondContact CA-O 3.38Å; I71-Y81 WeakPolarHBondContact CG1-O 3.41Å; I71-L82 HydrophobicContact CB-CD1 4.49Å
72S97.1Very high95.7Very high37 Ų3750.1 Ų50.126%0.25927%0.268SS..EExtended strand (participates in β ladder)trans-148.2164.3173.853.40000110.5E56 Y81E56-S72 WeakPolarHBondContact OE1-CA 3.36Å; S72-Y81 PolarHBondContact N-O 2.94Å; S72-Y81 PolarHBondContact O-N 3.16Å
73R95.9Very high95.6Very high15 Ų1552.2 Ų52.26%0.05728%0.276CS..EExtended strand (participates in β ladder)trans-141.2153.818064.8-172.2-63.5159.23.4111.9F30 H33 T52 N53 E56 N75 L79 L80F30-R73 VanDerWaalsContact C-NH2 3.28Å; F30-R73 HydrophobicContact CE1-CB 4.18Å; F30-R73 HydrophobicContact CZ-CB 4.28Å; F30-R73 PolarHBondContact O-NH2 3.09Å; H33-R73 PolarHBondContact O-NH1 2.99Å; T52-R73 HydrophobicContact CG2-CG 4.45Å; N53-R73 VanDerWaalsContact O-CD 3.26Å; N53-R73 WeakPolarHBondContact O-CD 3.38Å; N53-R73 PolarHBondContact O-NH1 3.07Å; N53-R73 VanDerWaalsContact O-NH1 3.17Å; E56-R73 HydrophobicContact CG-CG 3.59Å; E56-R73 PolarHBondContact OE1-N 2.64Å; R73-N75 PolarHBondContact NE-OD1 3.47Å; R73-N75 PolarHBondContact NH2-OD1 3.31Å; R73-L79 CarbonylContact C-O 3.54Å; R73-L79 VanDerWaalsContact CA-O 3.23Å; R73-L79 WeakPolarHBondContact CA-O 3.26Å; R73-L80 HydrophobicContact CB-CD1 4.12Å
74D94.6Very high95.5Very high53 Ų5345.2 Ų45.228%0.28324%0.244SC..EExtended strand (participates in β ladder)trans-120.4107.6168.5-170.3-31.3000108.3S76 E77 N78 L79 Y81D74-S76 VanDerWaalsContact C-N 3.29Å; D74-S76 PolarHBondContact O-N 3.03Å; D74-S76 WeakPolarHBondContact OD1-CA 3.06Å; D74-S76 WeakPolarHBondContact OD1-CB 3.14Å; D74-S76 PolarHBondContact OD1-N 2.96Å; D74-S76 PolarHBondContact OD1-OG 2.98Å; D74-E77 HydrophobicContact CB-CB 4.39Å; D74-E77 PolarHBondContact OD1-N 3.08Å; D74-N78 WeakPolarHBondContact O-CA 3.38Å; D74-N78 PolarHBondContact O-N 2.78Å; D74-L79 HydrophobicContact CB-CB 4.38Å; D74-L79 PolarHBondContact N-O 3.06Å; D74-L79 PolarHBondContact O-N 2.75Å; D74-Y81 HydrophobicContact CB-CE2 4.27Å
75N93.4Very high95.5Very high65 Ų6545.5 Ų45.535%0.34824%0.242SC..THydrogen-bonded Turntrans-75.4-17.9-179.4-70.6-26.8000113.2H54 R73 N78H54-N75 PolarHBondContact O-ND2 3.14Å; R73-N75 PolarHBondContact NE-OD1 3.47Å; R73-N75 PolarHBondContact NH2-OD1 3.31Å; N75-N78 PolarHBondContact O-OD1 3.47Å
76S92.4Very high95.4Very high95 Ų9548.8 Ų48.866%0.66427%0.265SS*.THydrogen-bonded Turntrans-78.1-33.8177.665.70000111.9D74D74-S76 VanDerWaalsContact C-N 3.29Å; D74-S76 PolarHBondContact O-N 3.03Å; D74-S76 WeakPolarHBondContact OD1-CA 3.06Å; D74-S76 WeakPolarHBondContact OD1-CB 3.14Å; D74-S76 PolarHBondContact OD1-N 2.96Å; D74-S76 PolarHBondContact OD1-OG 2.98Å
77E92.3Very high95.2Very high119 Ų11944.9 Ų44.956%0.55625%0.248SC*.THydrogen-bonded Turntrans-101.40.9179.2-60-66.2144.400112.8D74 L79D74-E77 HydrophobicContact CB-CB 4.39Å; D74-E77 PolarHBondContact OD1-N 3.08Å; E77-L79 VanDerWaalsContact C-N 3.25Å; E77-L79 HydrophobicContact CB-CB 4.5Å; E77-L79 HydrophobicContact CB-CD1 3.72Å; E77-L79 HydrophobicContact CB-CG 4.04Å; E77-L79 PolarHBondContact O-N 2.94Å
78N93.4Very high95Very high57 Ų5743.9 Ų43.931%0.30523%0.233SC..THydrogen-bonded Turntrans52.140.2-173.4-57.2-41.5000114E24 F30 D74 N75E24-N78 HydrophobicContact CB-CB 3.81Å; E24-N78 PolarHBondContact N-O 2.92Å; F30-N78 HydrophobicContact CB-CB 4.03Å; F30-N78 WeakPolarHBondContact CB-OD1 3.31Å; F30-N78 HydrophobicContact CD1-CB 4.28Å; F30-N78 HydrophobicContact CG-CB 4.06Å; D74-N78 WeakPolarHBondContact O-CA 3.38Å; D74-N78 PolarHBondContact O-N 2.78Å; N75-N78 PolarHBondContact O-OD1 3.47Å
79L95.1Very high94.7Very high26 Ų2649 Ų4914%0.13626%0.262CS..EExtended strand (participates in β ladder)trans-108.2132.3-177.2-72.3167.4000111.5C22 E23 R73 D74 E77 Y81C22-L79 CarbonylContact O-C 3.56Å; C22-L79 WeakPolarHBondContact O-CA 3.39Å; E23-L79 HydrophobicContact CB-CD2 3.56Å; E23-L79 HydrophobicContact CG-CD2 3.72Å; E23-L79 HydrophobicContact CG-CG 4.46Å; R73-L79 CarbonylContact C-O 3.54Å; R73-L79 VanDerWaalsContact CA-O 3.23Å; R73-L79 WeakPolarHBondContact CA-O 3.26Å; D74-L79 HydrophobicContact CB-CB 4.38Å; D74-L79 PolarHBondContact N-O 3.06Å; D74-L79 PolarHBondContact O-N 2.75Å; E77-L79 VanDerWaalsContact C-N 3.25Å; E77-L79 HydrophobicContact CB-CB 4.5Å; E77-L79 HydrophobicContact CB-CD1 3.72Å; E77-L79 HydrophobicContact CB-CG 4.04Å; E77-L79 PolarHBondContact O-N 2.94Å; L79-Y81 HydrophobicContact CB-CE1 4.09Å; L79-Y81 HydrophobicContact CB-CE2 4.07Å; L79-Y81 HydrophobicContact CD1-CE1 4.34Å; L79-Y81 WeakPolarHBondContact CD1-OH 3.26Å
80L96.2Very high94.4Very high0 Ų055.5 Ų55.50%029%0.292CS..EExtended strand (participates in β ladder)trans-105.4135.9166.5-174.572.9000109S21 C22 F30 M35 W37 T52 I71 R73 C97S21-L80 CarbonylContact C-O 3.46Å; S21-L80 VanDerWaalsContact CA-O 3.23Å; S21-L80 WeakPolarHBondContact CA-O 3.42Å; C22-L80 HydrophobicContact CB-CB 4.11Å; C22-L80 PolarHBondContact N-O 2.89Å; C22-L80 PolarHBondContact O-N 3.17Å; F30-L80 HydrophobicContact CE2-CB 4.23Å; F30-L80 HydrophobicContact CZ-CB 3.98Å; M35-L80 HydrophobicContact CB-CD1 3.57Å; M35-L80 HydrophobicContact CB-CD2 3.72Å; M35-L80 HydrophobicContact CB-CG 4.2Å; M35-L80 HydrophobicContact CE-CD2 4.36Å; M35-L80 HydrophobicContact CG-CD1 4.23Å; W37-L80 HydrophobicContact CD2-CD2 4.5Å; W37-L80 HydrophobicContact CG-CD2 4.43Å; W37-L80 HydrophobicContact CZ2-CD2 4.37Å; W37-L80 VanDerWaalsContact NE1-CD2 3.25Å; T52-L80 HydrophobicContact CG2-CD1 3.87Å; I71-L80 HydrophobicContact CD1-CD1 3.98Å; I71-L80 HydrophobicContact CG1-CD1 3.99Å; R73-L80 HydrophobicContact CB-CD1 4.12Å; L80-C97 HydrophobicContact CD2-CB 4.01Å
81Y96.5Very high94.1Very high47 Ų4753.2 Ų53.218%0.18428%0.276CS..EExtended strand (participates in β ladder)trans-121.8143.7179.5-57.3-65.8000112.3K19 L20 I71 S72 D74 L79K19-Y81 HydrophobicContact CD-CD1 4.42Å; K19-Y81 VanDerWaalsContact CE-CB 3.4Å; L20-Y81 VanDerWaalsContact O-CA 3.28Å; L20-Y81 WeakPolarHBondContact O-CA 3.41Å; I71-Y81 WeakPolarHBondContact CA-O 3.38Å; I71-Y81 WeakPolarHBondContact CG1-O 3.41Å; S72-Y81 PolarHBondContact N-O 2.94Å; S72-Y81 PolarHBondContact O-N 3.16Å; D74-Y81 HydrophobicContact CB-CE2 4.27Å; L79-Y81 HydrophobicContact CB-CE1 4.09Å; L79-Y81 HydrophobicContact CB-CE2 4.07Å; L79-Y81 HydrophobicContact CD1-CE1 4.34Å; L79-Y81 WeakPolarHBondContact CD1-OH 3.26Å
82L97.1Very high93.8Very high0 Ų058.1 Ų58.10%031%0.306CS..EExtended strand (participates in β ladder)trans-119.6104165.9-169.667.2000108.9K19 L20 W37 L49 A50 F69 I71 M84 Y95K19-L82 WeakPolarHBondContact CA-O 3.3Å; L20-L82 HydrophobicContact CB-CB 4.23Å; L20-L82 HydrophobicContact CD1-CD2 4.18Å; L20-L82 PolarHBondContact N-O 2.84Å; L20-L82 PolarHBondContact O-N 2.95Å; W37-L82 HydrophobicContact CB-CD1 4.47Å; W37-L82 HydrophobicContact CB-CD2 4.18Å; W37-L82 HydrophobicContact CD2-CB 3.98Å; W37-L82 HydrophobicContact CD2-CD2 4.19Å; W37-L82 HydrophobicContact CG-CB 4.07Å; W37-L82 HydrophobicContact CG-CD1 4.24Å; W37-L82 HydrophobicContact CG-CD2 4.03Å; W37-L82 HydrophobicContact CG-CG 4.35Å; W37-L82 HydrophobicContact CZ2-CB 4.25Å; L49-L82 HydrophobicContact CD1-CD2 4.22Å; A50-L82 HydrophobicContact CB-CD1 4.24Å; F69-L82 HydrophobicContact CB-CD1 4.23Å; F69-L82 HydrophobicContact CD2-CD1 4.4Å; F69-L82 HydrophobicContact CD2-CD2 4.1Å; F69-L82 HydrophobicContact CD2-CG 4.4Å; F69-L82 HydrophobicContact CE2-CD2 4.49Å; I71-L82 HydrophobicContact CB-CD1 4.49Å; L82-M84 HydrophobicContact CD2-CG 4Å; L82-M84 HydrophobicContact CD2-SD 4.25Å; L82-M84 HydrophobicContact CG-CG 3.92Å; L82-Y95 HydrophobicContact CD2-CD1 4.12Å; L82-Y95 HydrophobicContact CD2-CE1 4.2Å
83Q96.1Very high93.6Very high57 Ų5757.5 Ų57.527%0.26630%0.303SS..EExtended strand (participates in β ladder)trans-78.4122.7168.5-179.861.641.200108.2F69 S70 N85F69-Q83 CarbonylContact C-O 3.46Å; F69-Q83 WeakPolarHBondContact CA-O 3.31Å; S70-Q83 PolarHBondContact N-O 2.8Å; S70-Q83 PolarHBondContact O-N 2.84Å; Q83-N85 PolarHBondContact NE2-OD1 2.82Å
84M95.4Very high93.5Very high4 Ų462.1 Ų62.12%0.0233%0.328CS..EExtended strand (participates in β ladder)trans-117.4112.6-178-56.9166.37200108.8S17 T18 L20 F69 L82 L87 D91 Y95S17-M84 CarbonylContact C-O 3.48Å; S17-M84 WeakPolarHBondContact CA-O 3.4Å; S17-M84 WeakPolarHBondContact CB-O 3.05Å; T18-M84 HydrophobicContact CG2-CB 4Å; T18-M84 HydrophobicContact CG2-CE 4.49Å; T18-M84 HydrophobicContact CG2-CG 4.33Å; T18-M84 HydrophobicContact CG2-SD 3.61Å; T18-M84 PolarHBondContact N-O 3.3Å; T18-M84 PolarHBondContact O-N 2.76Å; L20-M84 HydrophobicContact CD1-SD 3.69Å; L20-M84 HydrophobicContact CD2-SD 4.13Å; L20-M84 HydrophobicContact CG-SD 3.69Å; F69-M84 HydrophobicContact CD1-CB 3.79Å; F69-M84 HydrophobicContact CD1-CG 4.06Å; F69-M84 HydrophobicContact CD2-CG 4.07Å; F69-M84 HydrophobicContact CE1-CB 3.65Å; F69-M84 HydrophobicContact CE1-CE 4.1Å; F69-M84 HydrophobicContact CE1-CG 4.01Å; F69-M84 HydrophobicContact CE2-CE 3.65Å; F69-M84 HydrophobicContact CE2-CG 4Å; F69-M84 HydrophobicContact CG-CB 4.34Å; F69-M84 HydrophobicContact CG-CG 4.13Å; F69-M84 HydrophobicContact CZ-CB 4.07Å; F69-M84 HydrophobicContact CZ-CE 3.37Å; F69-M84 HydrophobicContact CZ-CG 3.99Å; L82-M84 HydrophobicContact CD2-CG 4Å; L82-M84 HydrophobicContact CD2-SD 4.25Å; L82-M84 HydrophobicContact CG-CG 3.92Å; M84-L87 HydrophobicContact CB-CD2 3.82Å; M84-L87 HydrophobicContact CE-CD2 3.62Å; M84-D91 HydrophobicContact CE-CB 4.44Å; M84-Y95 HydrophobicContact CE-CE1 3.59Å; M84-Y95 HydrophobicContact CE-CE2 4.04Å; M84-Y95 WeakPolarHBondContact CE-OH 3.49Å; M84-Y95 HydrophobicContact SD-CE1 4.19Å
85N93.9Very high93.5Very high50 Ų5061.2 Ų61.227%0.26732%0.321SS..  trans-108.9160.4178.2-49.8-56000110.8S17 R68 Q83 L87S17-N85 PolarHBondContact OG-OD1 3.15Å; R68-N85 VanDerWaalsContact O-CB 3.3Å; R68-N85 WeakPolarHBondContact O-CB 3.28Å; R68-N85 PolarHBondContact O-N 3.48Å; R68-N85 PolarHBondContact O-ND2 3.08Å; Q83-N85 PolarHBondContact NE2-OD1 2.82Å; N85-L87 VanDerWaalsContact C-N 3.3Å; N85-L87 PolarHBondContact O-N 2.7Å
86S93.7Very high93.5Very high69 Ų6962 Ų6248%0.48332%0.32SS..SBendtrans51.350.1176.4-58.20000112.1G16 R68 R88G16-S86 PolarHBondContact O-N 2.91Å; G16-S86 VanDerWaalsContact O-N 3.15Å; R68-S86 PolarHBondContact NH1-O 3.45Å; S86-R88 PolarHBondContact O-N 3.28Å
87L92.7Very high93.6Very high16 Ų1658 Ų588%0.08429%0.292CS..  trans-57.3135.3-176.4-72.1170.3000111.5G15 G16 T18 F69 M84 N85 D91G15-L87 PolarHBondContact N-O 2.93Å; G16-L87 WeakPolarHBondContact O-CG 3.3Å; G16-L87 PolarHBondContact O-N 3.2Å; T18-L87 HydrophobicContact CG2-CD1 3.96Å; T18-L87 HydrophobicContact CG2-CD2 4.43Å; F69-L87 HydrophobicContact CE1-CD2 4.38Å; M84-L87 HydrophobicContact CB-CD2 3.82Å; M84-L87 HydrophobicContact CE-CD2 3.62Å; N85-L87 VanDerWaalsContact C-N 3.3Å; N85-L87 PolarHBondContact O-N 2.7Å; L87-D91 HydrophobicContact CD2-CB 4.1Å
88R91.9Very high93.6Very high134 Ų13453.9 Ų53.951%0.50628%0.278SS..  trans-112.3162.8175.7-58.8177.9-178.31721.3109.4S86 E90 D91S86-R88 PolarHBondContact O-N 3.28Å; R88-E90 PolarHBondContact O-N 3.29Å; R88-D91 PolarHBondContact N-OD2 3.05Å; R88-D91 WeakPolarHBondContact O-CB 3.13Å; R88-D91 PolarHBondContact O-N 3.06Å
89N88.8Confident93.4Very high125 Ų12557.7 Ų57.767%0.66829%0.288SS*.G310 helixtrans-55.9-36.3175.3-69-16.1000112D91 T92N89-D91 PolarHBondContact O-N 3.24Å; N89-T92 VanDerWaalsContact O-CB 3.31Å; N89-T92 WeakPolarHBondContact O-CB 3.32Å; N89-T92 PolarHBondContact O-N 2.77Å; N89-T92 VanDerWaalsContact O-N 3.1Å; N89-T92 PolarHBondContact O-OG1 3.17Å
90E89.8Confident93.3Very high140 Ų14059.3 Ų59.365%0.65430%0.296SS*.G310 helixtrans-61.3-21.1175.9-65.3160.4-15600114R88 T92R88-E90 PolarHBondContact O-N 3.29Å; E90-T92 PolarHBondContact O-N 3.01Å
91D92.3Very high93.2Very high7 Ų762.4 Ų62.44%0.03731%0.311CS..G310 helixtrans-82.21.3177.4-56-45.9000112.3R39 R68 F69 M84 L87 R88 N89 A93 Y95R39-D91 IonicContact NH1-OD1 2.7Å; R39-D91 PolarHBondContact NH1-OD1 2.6Å; R68-D91 IonicContact CZ-OD1 3.68Å; R68-D91 IonicContact CZ-OD2 3.51Å; R68-D91 IonicContact NH1-OD1 3.56Å; R68-D91 IonicContact NH1-OD2 2.69Å; R68-D91 PolarHBondContact NH1-OD2 2.95Å; R68-D91 IonicContact NH2-OD1 2.87Å; R68-D91 PolarHBondContact NH2-OD1 2Å; R68-D91 IonicContact NH2-OD2 3.48Å; R68-D91 PolarHBondContact NH2-OD2 3.47Å; F69-D91 HydrophobicContact CZ-CB 4.17Å; M84-D91 HydrophobicContact CE-CB 4.44Å; L87-D91 HydrophobicContact CD2-CB 4.1Å; R88-D91 PolarHBondContact N-OD2 3.05Å; R88-D91 WeakPolarHBondContact O-CB 3.13Å; R88-D91 PolarHBondContact O-N 3.06Å; N89-D91 PolarHBondContact O-N 3.24Å; D91-A93 PolarHBondContact O-N 3.45Å; D91-Y95 WeakPolarHBondContact O-CE2 3.09Å; D91-Y95 PolarHBondContact O-OH 3.42Å
92T90.7Very high93Very high104 Ų10463.2 Ų63.264%0.63832%0.318SS*.  trans-77.8104175.4-53.60000109.8N89 E90N89-T92 VanDerWaalsContact O-CB 3.31Å; N89-T92 WeakPolarHBondContact O-CB 3.32Å; N89-T92 PolarHBondContact O-N 2.77Å; N89-T92 VanDerWaalsContact O-N 3.1Å; N89-T92 PolarHBondContact O-OG1 3.17Å; E90-T92 PolarHBondContact O-N 3.01Å
93A93.3Very high92.7Very high25 Ų2566.9 Ų66.921%0.20734%0.337CS..SBendtrans-156.8168.5-174.500000110.6R39 Q40 A41 D91 Y95R39-A93 HydrophobicContact CB-CB 3.83Å; R39-A93 HydrophobicContact CG-CB 4.36Å; Q40-A93 WeakPolarHBondContact O-CB 2.86Å; A41-A93 HydrophobicContact CB-CB 4.27Å; D91-A93 PolarHBondContact O-N 3.45Å; A93-Y95 HydrophobicContact CB-CD2 4.48Å; A93-Y95 HydrophobicContact CB-CE2 3.95Å; A93-Y95 VanDerWaalsContact O-CD2 3.26Å; A93-Y95 WeakPolarHBondContact O-CD2 3.41Å; A93-Y95 WeakPolarHBondContact O-CE2 3.23Å
94L93.1Very high92.5Very high111 Ų11167.6 Ų67.658%0.58134%0.341SS*.EExtended strand (participates in β ladder)trans-76.4139.7158.4-66.7173.2000108.5R39 Q40 Y96R39-L94 CarbonylContact C-O 3.58Å; R39-L94 WeakPolarHBondContact CA-O 3.47Å; Q40-L94 PolarHBondContact N-O 3.39Å; Q40-L94 PolarHBondContact O-N 2.91Å; L94-Y96 HydrophobicContact CB-CE2 3.78Å; L94-Y96 WeakPolarHBondContact CB-OH 3.35Å; L94-Y96 VanDerWaalsContact CD1-OH 3.25Å; L94-Y96 WeakPolarHBondContact CD1-OH 3.42Å
95Y94.5Very high92.3Very high35 Ų3571.8 Ų71.814%0.13736%0.363CS..EExtended strand (participates in β ladder)trans-115.7138.6-179.7-74.1-100.9000109.1L20 F38 R39 L49 F69 L82 M84 D91 A93L20-Y95 HydrophobicContact CD1-CD1 3.5Å; L20-Y95 HydrophobicContact CD1-CD2 4.04Å; L20-Y95 HydrophobicContact CD1-CE1 4.22Å; L20-Y95 HydrophobicContact CD1-CG 3.4Å; L20-Y95 VanDerWaalsContact CD1-CG 3.4Å; F38-Y95 WeakPolarHBondContact O-CA 3.34Å; R39-Y95 HydrophobicContact CB-CD1 4.03Å; R39-Y95 HydrophobicContact CB-CE1 3.88Å; R39-Y95 HydrophobicContact CB-CG 4.44Å; L49-Y95 HydrophobicContact CD1-CD1 3.84Å; L49-Y95 HydrophobicContact CD1-CE1 3.43Å; L49-Y95 VanDerWaalsContact CD1-CE1 3.43Å; F69-Y95 HydrophobicContact CE2-CE1 4.4Å; L82-Y95 HydrophobicContact CD2-CD1 4.12Å; L82-Y95 HydrophobicContact CD2-CE1 4.2Å; M84-Y95 HydrophobicContact CE-CE1 3.59Å; M84-Y95 HydrophobicContact CE-CE2 4.04Å; M84-Y95 WeakPolarHBondContact CE-OH 3.49Å; M84-Y95 HydrophobicContact SD-CE1 4.19Å; D91-Y95 WeakPolarHBondContact O-CE2 3.09Å; D91-Y95 PolarHBondContact O-OH 3.42Å; A93-Y95 HydrophobicContact CB-CD2 4.48Å; A93-Y95 HydrophobicContact CB-CE2 3.95Å; A93-Y95 VanDerWaalsContact O-CD2 3.26Å; A93-Y95 WeakPolarHBondContact O-CD2 3.41Å; A93-Y95 WeakPolarHBondContact O-CE2 3.23Å
96Y93.9Very high92.2Very high81 Ų8173.4 Ų73.432%0.31837%0.37SS..EExtended strand (participates in β ladder)trans-131.6138.6-177.9-54.2-82.1000109.1E6 W37 F38 Q40 L46 L94E6-Y96 WeakPolarHBondContact OE1-CA 3.49Å; W37-Y96 CarbonylContact C-O 3.55Å; W37-Y96 WeakPolarHBondContact CA-O 3.39Å; F38-Y96 PolarHBondContact N-O 3.21Å; F38-Y96 PolarHBondContact O-N 3.48Å; Q40-Y96 HydrophobicContact CB-CE2 3.88Å; L46-Y96 HydrophobicContact CD1-CD2 3.88Å; L46-Y96 HydrophobicContact CD1-CE2 4.23Å; L94-Y96 HydrophobicContact CB-CE2 3.78Å; L94-Y96 WeakPolarHBondContact CB-OH 3.35Å; L94-Y96 VanDerWaalsContact CD1-OH 3.25Å; L94-Y96 WeakPolarHBondContact CD1-OH 3.42Å
97C94.3Very high92.1Very high11 Ų1173.7 Ų73.77%0.07436%0.361CS..EExtended strand (participates in β ladder)trans-101.2151165.656.50000110.5L4 E6 C22 D36 W37 L80L4-C97 VanDerWaalsContact CB-SG 3.5Å; L4-C97 HydrophobicContact CD1-CB 4.29Å; L4-C97 WeakPolarHBondContact CD1-O 3.36Å; E6-C97 PolarHBondContact OE1-N 2.89Å; E6-C97 PolarHBondContact OE1-SG 3.1Å; C22-C97 HydrophobicContact CB-CB 3.46Å; C22-C97 VanDerWaalsContact CB-CB 3.46Å; C22-C97 WeakPolarHBondContact CB-SG 3.42Å; C22-C97 WeakPolarHBondContact SG-CB 3.07Å; C22-C97 CovalentContact SG-SG 2Å; C22-C97 PolarHBondContact SG-SG 3.49Å; D36-C97 CarbonylContact O-C 3.59Å; D36-C97 VanDerWaalsContact O-CA 3.26Å; D36-C97 WeakPolarHBondContact O-CA 3.35Å; W37-C97 HydrophobicContact CD2-CB 4.24Å; W37-C97 HydrophobicContact CE3-CB 4.14Å; W37-C97 HydrophobicContact CH2-CB 4.17Å; W37-C97 HydrophobicContact CZ2-CB 4.26Å; W37-C97 HydrophobicContact CZ3-CB 4.1Å; L80-C97 HydrophobicContact CD2-CB 4.01Å
98A92.9Very high92Very high33 Ų3378.5 Ų78.527%0.27338%0.384SS..EExtended strand (participates in β ladder)trans-146.1164.6175.600000110.9M35 D36 F38M35-A98 CarbonylContact C-O 3.4Å; M35-A98 WeakPolarHBondContact CA-O 3.46Å; M35-A98 WeakPolarHBondContact CE-O 3.21Å; D36-A98 PolarHBondContact N-O 3.39Å; D36-A98 PolarHBondContact O-N 2.87Å; F38-A98 HydrophobicContact CD2-CB 4.31Å; F38-A98 HydrophobicContact CE2-CB 3.9Å
99R89Confident92.1Very high136 Ų13673.5 Ų73.551%0.51337%0.373SS..  trans-107.70168.369.9176.6-177.8-168.5-1.8110.6F28 H33 W34 M35F28-R99 HydrophobicContact CE2-CB 4.25Å; F28-R99 HydrophobicContact CZ-CB 4.31Å; H33-R99 HydrophobicContact CB-CB 4.22Å; W34-R99 WeakPolarHBondContact O-CA 3.25Å; M35-R99 HydrophobicContact CE-CB 4.27Å; M35-R99 HydrophobicContact SD-CB 3.87Å

Retrieved 99 of 99 residues in 71.9 ms (Link to these results)